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 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A01 compound treatment 0.206 0.00759 0.22 0.225 0.031 1.72 1.3676 0.7909 1205993 ChemDiv3_000001 Cc1cc(c(O)c(c1)C(C)(C)C)n2nc3ccc(Cl)cc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A02 compound treatment 0.257 0.0586 1.69 0.248 0.054 2.99 3.3069 0.9635 1044707 ChemDiv3_000002 OC(=O)c1ccccc1C(=O)c2ccc(cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A03 compound treatment 0.202 0.00359 0.1 0.19 -0.004 -0.22 -0.0833 -0.3407 1699093 ChemDiv3_000003 Cc1ccc(Nc2ccc3ncnc4-c5ccccc5C(=O)c2c43)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A04 compound treatment 0.201 0.00259 0.07 0.191 -0.003 -0.17 -0.0645 -0.3544 3117569 ChemDiv3_000004 Clc1c(sc2ccccc12)C(=O)Nc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A05 compound treatment 0.195 -0.00341 -0.1 0.181 -0.013 -0.72 -0.578 -0.7962 1561677 ChemDiv3_000005 CCOC(=O)c1c(O)nc2c3ccccc3oc2c1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A06 compound treatment 0.196 -0.00241 -0.07 0.199 0.005 0.28 0.1466 0.5139 3117570 ChemDiv3_000006 CN(C)C(=O)C[n+]1ccc(/C=N/O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A07 compound treatment 0.206 0.00759 0.22 0.202 0.008 0.44 0.4678 0.9473 1166193 ChemDiv3_000007 CCCC1CCC(CC1)c2ccc(cc2)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A08 compound treatment 0.179 -0.0194 -0.56 0.184 -0.01 -0.55 -0.7868 -1.0 3019825 ChemDiv3_000008 C(c1ccccc1)[n+]2ccc(cc2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A09 compound treatment 0.152 -0.0464 -1.34 0.144 -0.05 -2.77 -2.902 -0.9444 1640201 ChemDiv3_000009 CCCc1ccc(OC(=O)c2ccc(O)cc2Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A10 compound treatment 0.19 -0.00841 -0.24 0.201 0.007 0.39 0.1025 0.2245 1305993 ChemDiv3_000010 Cc1sc(N)nc1C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A11 compound treatment 0.21 0.0116 0.33 0.197 0.003 0.17 0.3537 0.9479 3019826 ChemDiv3_000011 CCN1C(=O)/C(=C/C=C\2/Sc3ccccc3N2CC)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A12 compound treatment 0.207 0.00859 0.25 0.202 0.008 0.44 0.4881 0.9624 1005107 ChemDiv3_000012 CC(C)(C)C(=O)C[n+]1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A13 compound treatment 0.195 -0.00341 -0.1 0.19 -0.004 -0.22 -0.2259 -0.9331 1917998 ChemDiv3_000013 CN(C)c1ccc(cc1)c2n(C)c3ccccc3[n+]2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A14 compound treatment 0.191 -0.00741 -0.21 0.206 0.012 0.66 0.3185 0.4567 3117571 ChemDiv3_000014 O/N=C/c1cc[n+](C/C=C\c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A15 compound treatment 0.207 0.00859 0.25 0.194 0.0 0.0 0.1751 0.7071 1511477 ChemDiv3_000015 Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A16 compound treatment 0.187 -0.0114 -0.33 0.199 0.005 0.28 -0.0368 -0.0858 1463254 ChemDiv3_000016 C(CN1CCOCC1)Oc2ccc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A17 compound treatment 0.201 0.00259 0.07 0.201 0.007 0.39 0.3267 0.8283 1289110 ChemDiv3_000017 N#CC(=c1ccc(=C(C#N)c2ccc(cc2)N3CCCC3)cc1)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A18 compound treatment 0.194 -0.00441 -0.13 0.193 -0.001 -0.06 -0.1289 -0.9307 1594677 ChemDiv3_000018 CC(C)CN(CC(C)C)Cn1c(=O)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A19 compound treatment 0.186 -0.0124 -0.36 0.188 -0.006 -0.33 -0.4876 -0.9993 1914297 ChemDiv3_000019 COc1ccc(/C=N/n2cnnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A20 compound treatment 0.191 -0.00741 -0.21 0.209 0.015 0.83 0.4359 0.5087 1550111 ChemDiv3_000020 CC(C)C1CCC(C)C(C(O)c2ccc(cc2)c3ccccc3)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A21 compound treatment 0.225 0.0266 0.77 0.421 0.227 12.56 9.4231 0.7489 3019827 ChemDiv3_000021 CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A22 compound treatment 0.261 0.0626 1.8 0.243 0.049 2.71 3.1928 0.9804 1470588 ChemDiv3_000022 Fc1ccccc1C(=O)Oc2cccc(OC(=O)c3ccccc3F)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A23 mock treatment 0.207 0.00859 0.25 0.194 0.0 0.0 0.1751 0.7071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 A24 mock treatment 0.214 0.0156 0.45 0.239 0.045 2.49 2.0784 0.8215 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B01 compound treatment 0.206 0.00759 0.22 0.212 0.018 1.0 0.859 0.8424 3117572 ChemDiv3_000023 COc1ccc(/C=N/c2ccc(OCC(O)CN3C(C)CCCC3C)cc2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B02 compound treatment 0.209 0.0106 0.31 0.207 0.013 0.72 0.7245 0.9272 1476169 ChemDiv3_000024 CC(C)(C)NC(=O)C1(CC2CC3C1)CC(C2)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B03 compound treatment 0.195 -0.00341 -0.1 0.204 0.01 0.55 0.3218 0.5727 1164812 ChemDiv3_000025 O(c1ccccc1)c2cccc(Oc3ccccc3)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B04 compound treatment 0.197 -0.00141 -0.04 0.203 0.009 0.5 0.3235 0.6474 3019828 ChemDiv3_000026 Brc1ccc(/C=N/C2CCCCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B05 compound treatment 0.23 0.0316 0.91 0.224 0.03 1.66 1.8176 0.96 2083946 ChemDiv3_000027 O=C(/C=C/c1ccccc1)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B06 compound treatment 0.208 0.00959 0.28 0.209 0.015 0.83 0.7824 0.8944 3117574 ChemDiv3_000028 CC1(CC2(C)CC3(C)C1)CC(C/N=C/c4ccc(O)cc4)(C2)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B07 compound treatment 0.208 0.00959 0.28 0.203 0.009 0.5 0.5476 0.9615 1666537 ChemDiv3_000029 COC(=O)NCC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B08 compound treatment 0.208 0.00959 0.28 0.203 0.009 0.5 0.5476 0.9615 1021487 ChemDiv3_000030 C1CN(CCN1c2ccccn2)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B09 compound treatment 0.2 0.00159 0.05 0.21 0.016 0.89 0.6585 0.7428 3019829 ChemDiv3_000031 COc1ccc(/C=N/c2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B10 compound treatment 0.211 0.0126 0.36 0.206 0.012 0.66 0.7262 0.9596 1699181 ChemDiv3_000032 Cc1c(NC(=O)c2ccccc2)c(=O)n(c3ccccc3)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B11 compound treatment 0.208 0.00959 0.28 0.196 0.002 0.11 0.2738 0.9192 3019830 ChemDiv3_000033 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B12 compound treatment 0.213 0.0146 0.42 0.214 0.02 1.11 1.0799 0.9122 3117575 ChemDiv3_000034 COc1ccc(/C=C/2\CC/C(=C\c3ccc(C)cc3)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B13 compound treatment 0.191 -0.00741 -0.21 0.197 0.003 0.17 -0.0336 -0.1242 1119180 ChemDiv3_000035 CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B14 compound treatment 0.227 0.0286 0.82 0.226 0.032 1.77 1.8347 0.9395 1616129 ChemDiv3_000036 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4ccc(Oc5ccc(C)c(C)c5)cc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B15 compound treatment 0.228 0.0296 0.85 0.216 0.022 1.22 1.4639 0.9849 1336672 ChemDiv3_000037 O=C(Nc1cc(=O)c2ccccc2o1)OCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B16 compound treatment 0.208 0.00959 0.28 0.203 0.009 0.5 0.5476 0.9615 3117576 ChemDiv3_000038 CC[n+]1ccc(C)c2cc(ccc12)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B17 compound treatment 0.211 0.0126 0.36 0.218 0.024 1.33 1.1956 0.8685 3019831 ChemDiv3_000039 NNC(=S)NC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B18 compound treatment 0.196 -0.00241 -0.07 0.191 -0.003 -0.17 -0.1664 -0.9251 1270265 ChemDiv3_000040 Clc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B19 compound treatment 0.2 0.00159 0.05 0.202 0.008 0.44 0.3455 0.7763 3117577 ChemDiv3_000041 Cc1cc(nc2ccc3ccccc3c12)c4ccc5ccccc5n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B20 compound treatment 0.21 0.0116 0.33 0.205 0.011 0.61 0.6667 0.9601 1591919 ChemDiv3_000042 CNc1ccc(cc1)S(=O)(=O)c2ccc(NC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B21 compound treatment 0.254 0.0556 1.6 0.215 0.021 1.16 1.9546 0.9875 3117578 ChemDiv3_000043 O=C(C1=C(C(=O)c2ccccc2C1=O)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B22 compound treatment 0.205 0.00659 0.19 0.202 0.008 0.44 0.4474 0.9287 1583295 ChemDiv3_000044 Brc1ccc(OC(=O)c2cccnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B23 mock treatment 0.201 0.00259 0.07 0.197 0.003 0.17 0.1702 0.9351 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 B24 mock treatment 0.202 0.00359 0.1 0.204 0.01 0.55 0.4645 0.8251 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C01 compound treatment 0.184 -0.0144 -0.42 0.189 -0.005 -0.28 -0.4892 -0.9805 3019835 ChemDiv3_000045 Cc1ccn(CN2CCN(Cn3ccc(C)n3)C2=S)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C02 compound treatment 0.195 -0.00341 -0.1 0.194 0.0 0.0 -0.0694 -0.7071 1183514 ChemDiv3_000046 CC(=O)Oc1ccc(C(=O)c2ccccc2)c(OC(=O)C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C03 compound treatment 0.203 0.00459 0.13 0.206 0.012 0.66 0.5631 0.8317 1699403 ChemDiv3_000047 O=C(NC1(CCC(=O)O1)C(=O)OCc2ccccc2)OCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C04 compound treatment 0.193 -0.00541 -0.16 0.189 -0.005 -0.28 -0.3058 -0.9631 3019836 ChemDiv3_000048 COc1ccc(NC(=S)C)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C05 compound treatment 0.198 -4.06E-4 -0.01 0.187 -0.007 -0.39 -0.2821 -0.7282 3019837 ChemDiv3_000049 Clc1ccc(OC(=O)c2ccc(Br)cc2)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C06 compound treatment 0.194 -0.00441 -0.13 0.192 -0.002 -0.11 -0.1681 -0.9976 3117579 ChemDiv3_000050 CC(C)N(C(C)C)C(=O)C[n+]1ccc(/C=N/O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C07 compound treatment 0.187 -0.0114 -0.33 0.201 0.007 0.39 0.0414 0.0815 1112119 ChemDiv3_000051 CC(=O)Oc1ccc(cc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C08 compound treatment 0.186 -0.0124 -0.36 0.178 -0.016 -0.89 -0.8788 -0.9205 1921020 ChemDiv3_000052 CC[n+]1cccc(c1)c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C09 compound treatment 0.154 -0.0444 -1.28 0.149 -0.045 -2.49 -2.6656 -0.9522 1233273 ChemDiv3_000053 CCN1CCN(CC1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C10 compound treatment 0.194 -0.00441 -0.13 0.191 -0.003 -0.17 -0.2072 -0.9913 3019838 ChemDiv3_000054 NC(=O)N1CCc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C11 compound treatment 0.173 -0.0254 -0.73 0.167 -0.027 -1.49 -1.5741 -0.9462 1021994 ChemDiv3_000055 Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C12 compound treatment 0.185 -0.0134 -0.39 0.181 -0.013 -0.72 -0.7818 -0.9575 3019839 ChemDiv3_000056 CC(C)(C)OC(=O)C[n+]1cccc(c1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C13 compound treatment 0.18 -0.0184 -0.53 0.191 -0.003 -0.17 -0.4925 -0.886 3117584 ChemDiv3_000057 O=C1CN(C(=O)N1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C14 compound treatment 0.193 -0.00541 -0.16 0.19 -0.004 -0.22 -0.2667 -0.9853 3019840 ChemDiv3_000058 O/N=C/c1cc[n+](CC(=O)N2CCCCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C15 compound treatment 0.185 -0.0134 -0.39 0.181 -0.013 -0.72 -0.7818 -0.9575 1320550 ChemDiv3_000059 COC(=O)CCS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)CCC(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C16 compound treatment 0.183 -0.0154 -0.44 0.185 -0.009 -0.5 -0.6661 -0.9984 1778026 ChemDiv3_000060 OCc1c(CO)[n+]([O-])c2ccccc2[n+]1[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C17 compound treatment 0.196 -0.00241 -0.07 0.199 0.005 0.28 0.1466 0.5139 3019841 ChemDiv3_000061 Cc1ccc(cc1)C(=O)C2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C18 compound treatment 0.201 0.00259 0.07 0.201 0.007 0.39 0.3267 0.8283 1353751 ChemDiv3_000062 Clc1cccc(NCn2c(=O)oc3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C19 compound treatment 0.177 -0.0214 -0.62 0.177 -0.017 -0.94 -1.1014 -0.9791 1912422 ChemDiv3_000063 CCc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C20 compound treatment 0.178 -0.0204 -0.59 0.18 -0.014 -0.77 -0.9636 -0.9908 1318161 ChemDiv3_000064 C(N1CCOCCN(Cc2ccccc2)CCOCC1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C21 compound treatment 0.198 -4.06E-4 -0.01 0.195 0.001 0.06 0.0308 0.5454 1038768 ChemDiv3_000065 CCN(CC)c1ccc2c(C)cc(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C22 compound treatment 0.216 0.0176 0.51 0.222 0.028 1.55 1.454 0.892 3019842 ChemDiv3_000066 O=C(Oc1ccc(cc1)c2ccccc2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C23 mock treatment 0.187 -0.0114 -0.33 0.178 -0.016 -0.89 -0.8585 -0.909 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 C24 mock treatment 0.198 -4.06E-4 -0.01 0.193 -0.001 -0.06 -0.0474 -0.8382 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D01 compound treatment 0.206 0.00759 0.22 0.196 0.002 0.11 0.233 0.9501 3117585 ChemDiv3_000067 C(Sc1nnnn1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D02 compound treatment 0.197 -0.00141 -0.04 0.2 0.006 0.33 0.2061 0.6162 3117586 ChemDiv3_000068 CC(C)(C)C(/C=C/c1ccc(Cl)cc1Cl)n2nnnc2C(C)(C)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D03 compound treatment 0.202 0.00359 0.1 0.197 0.003 0.17 0.1906 0.9742 1053376 ChemDiv3_000069 OC(=O)C1C(C(C1c2ccccc2)C(=O)O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D04 compound treatment 0.199 5.94E-4 0.02 0.208 0.014 0.77 0.5598 0.7226 3117587 ChemDiv3_000070 O=C(/C=C/N1C(=O)c2ccccc2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D05 compound treatment 0.189 -0.00941 -0.27 0.185 -0.009 -0.5 -0.5438 -0.9591 3019843 ChemDiv3_000071 c1cncc(c1)c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D06 compound treatment 0.194 -0.00441 -0.13 0.185 -0.009 -0.5 -0.4419 -0.8599 1343691 ChemDiv3_000072 CCN(C)CC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D07 compound treatment 0.199 5.94E-4 0.02 0.192 -0.002 -0.11 -0.0661 -0.5907 1187732 ChemDiv3_000073 COC(=O)NC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D08 compound treatment 0.155 -0.0434 -1.25 0.167 -0.027 -1.49 -1.941 -0.9961 1355186 ChemDiv3_000074 Nc1ccc(Sc2ccc3ccccc3c2Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D09 compound treatment 0.2 0.00159 0.05 0.194 0.0 0.0 0.0325 0.7071 1016949 ChemDiv3_000075 NC(=N)NC(=N)NCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D10 compound treatment 0.19 -0.00841 -0.24 0.189 -0.005 -0.28 -0.3669 -0.9978 1392304 ChemDiv3_000076 Clc1ccc(cc1)c2nnc(o2)C3CCC(CC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D11 compound treatment 0.2 0.00159 0.05 0.194 0.0 0.0 0.0325 0.7071 1388409 ChemDiv3_000077 S=c1sc2ccccc2n1CN3CCN(Cc4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D12 compound treatment 0.191 -0.00741 -0.21 0.195 0.001 0.06 -0.1118 -0.5071 3117588 ChemDiv3_000078 COc1ccc(/C=C/2\CC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D13 compound treatment 0.1 -0.0984 -2.84 0.095 -0.099 -5.48 -5.8789 -0.9531 1025986 ChemDiv3_000079 Cc1ccccc1NC(=O)c2cc3ccccc3cc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D14 compound treatment 0.202 0.00359 0.1 0.209 0.015 0.83 0.6601 0.7892 1513086 ChemDiv3_000080 O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D15 compound treatment 0.191 -0.00741 -0.21 0.2 0.006 0.33 0.0838 0.2123 1550944 ChemDiv3_000081 O=C(N1CC(CC1=O)c2ccccc2)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D16 compound treatment 0.195 -0.00341 -0.1 0.198 0.004 0.22 0.0871 0.3596 1432699 ChemDiv3_000082 CCOC(=O)c1cccc(n1)C(=O)Nc2nc3ccc(OC)cc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D17 compound treatment 0.191 -0.00741 -0.21 0.2 0.006 0.33 0.0838 0.2123 1601789 ChemDiv3_000083 Cc1ccc(NC(=O)CC2(CC3CC4CC(C3)C2)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D18 compound treatment 0.194 -0.00441 -0.13 0.206 0.012 0.66 0.3797 0.5617 3019844 ChemDiv3_000084 CC(C)OC(=O)n1c(=S)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D19 compound treatment 0.191 -0.00741 -0.21 0.192 -0.002 -0.11 -0.2292 -0.9532 1581559 ChemDiv3_000085 O=C(Oc1ccc(OC(=O)c2ccccc2)cc1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D20 compound treatment 0.227 0.0286 0.82 0.239 0.045 2.49 2.3433 0.8935 3117589 ChemDiv3_000086 O=S(=O)(/C=C/c1ccccc1)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D21 compound treatment 0.188 -0.0104 -0.3 0.236 0.042 2.32 1.4311 0.6108 1529969 ChemDiv3_000087 Nc1nnc(s1)C(=O)c2ccccc2N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D22 compound treatment 0.205 0.00659 0.19 0.204 0.01 0.55 0.5256 0.8985 1119404 ChemDiv3_000088 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccnc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D23 mock treatment 0.191 -0.00741 -0.21 0.192 -0.002 -0.11 -0.2292 -0.9532 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 D24 mock treatment 0.198 -4.06E-4 -0.01 0.194 0.0 0.0 -0.0083 -0.7071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E01 compound treatment 0.2 0.00159 0.05 0.196 0.002 0.11 0.1107 0.9242 3019845 ChemDiv3_000089 C1OC(OCC2OC(OC12)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E02 compound treatment 0.209 0.0106 0.31 0.207 0.013 0.72 0.7245 0.9272 1616713 ChemDiv3_000090 CCCOc1ccc(N)cc1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E03 compound treatment 0.199 5.94E-4 0.02 0.191 -0.003 -0.17 -0.1053 -0.6309 3117590 ChemDiv3_000091 COc1ccc(cc1OC)C(=O)CN2Cc3ccccc3C2=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E04 compound treatment 0.2 0.00159 0.05 0.19 -0.004 -0.22 -0.124 -0.5486 3019846 ChemDiv3_000092 COc1ccc(NC(=O)C)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E05 compound treatment 0.197 -0.00141 -0.04 0.185 -0.009 -0.5 -0.3808 -0.7621 3019847 ChemDiv3_000093 Nc1nc(cc[n+]1[O-])c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E06 compound treatment 0.212 0.0136 0.39 0.202 0.008 0.44 0.59 0.9981 3117591 ChemDiv3_000094 O/N=C/c1cc[n+](CC(=O)NC2CCCCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E07 compound treatment 0.218 0.0196 0.56 0.202 0.008 0.44 0.7123 0.9927 1701731 ChemDiv3_000095 CCc1ccc(cc1)C(=O)Oc2ccc(C#N)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E08 compound treatment 0.194 -0.00441 -0.13 0.197 0.003 0.17 0.0276 0.1319 1069596 ChemDiv3_000096 COC(=O)N1C(C=Cc2ccccc12)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E09 compound treatment 0.199 5.94E-4 0.02 0.195 0.001 0.06 0.0512 0.8845 3019848 ChemDiv3_000097 N/N=C/c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E10 compound treatment 0.198 -4.06E-4 -0.01 0.192 -0.002 -0.11 -0.0865 -0.7776 3117592 ChemDiv3_000098 CN1CCN(CC1)C(=O)/C=C(/C)\C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E11 compound treatment 0.205 0.00659 0.19 0.2 0.006 0.33 0.3691 0.965 1026004 ChemDiv3_000099 COc1ccc2ccccc2c1c3c(OC)ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E12 compound treatment 0.196 -0.00241 -0.07 0.194 0.0 0.0 -0.049 -0.7071 3019849 ChemDiv3_000100 CC(C)(C)C(=O)C[n+]1cccc(c1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E13 compound treatment 0.193 -0.00541 -0.16 0.197 0.003 0.17 0.0072 0.0316 1049039 ChemDiv3_000101 CC(=O)N(Nc1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E14 compound treatment 0.193 -0.00541 -0.16 0.192 -0.002 -0.11 -0.1884 -0.9859 3117593 ChemDiv3_000102 O/N=C/c1ccc[n+](CC(=O)NC2(CC3CC4CC(C3)C2)C4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E15 compound treatment 0.2 0.00159 0.05 0.199 0.005 0.28 0.2281 0.8134 3019850 ChemDiv3_000103 CSc1ccc(cc1)c2ccc(SC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E16 compound treatment 0.189 -0.00941 -0.27 0.196 0.002 0.11 -0.1135 -0.3875 3019851 ChemDiv3_000104 Nc1ccc(cc1)S(=O)(=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E17 compound treatment 0.2 0.00159 0.05 0.192 -0.002 -0.11 -0.0458 -0.382 1913805 ChemDiv3_000105 CC(C)(C)OC(=O)Nc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E18 compound treatment 0.197 -0.00141 -0.04 0.203 0.009 0.5 0.3235 0.6474 1334112 ChemDiv3_000106 Cc1ccc(NCn2c(=O)oc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E19 compound treatment 0.186 -0.0124 -0.36 0.201 0.007 0.39 0.021 0.0399 1464160 ChemDiv3_000107 OCCNC(=O)c1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E20 compound treatment 0.19 -0.00841 -0.24 0.194 0.0 0.0 -0.1713 -0.7071 1484925 ChemDiv3_000108 CC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E21 compound treatment 0.189 -0.00941 -0.27 0.185 -0.009 -0.5 -0.5438 -0.9591 3117594 ChemDiv3_000109 [O-][S+]1NN([S+]([O-])NN1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E22 compound treatment 0.19 -0.00841 -0.24 0.187 -0.007 -0.39 -0.4452 -0.9745 1033254 ChemDiv3_000110 COc1cc(NCCCC(C)N)c2ncccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E23 mock treatment 0.191 -0.00741 -0.21 0.195 0.001 0.06 -0.1118 -0.5071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 E24 mock treatment 0.192 -0.00641 -0.18 0.19 -0.004 -0.22 -0.2871 -0.9959 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F01 compound treatment 0.232 0.0336 0.97 0.212 0.018 1.0 1.3889 0.9999 1915982 ChemDiv3_000111 O=C1NC(=O)/C(=C/c2ccccc2)/C(=O)N1Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F02 compound treatment 0.235 0.0366 1.05 0.233 0.039 2.16 2.2716 0.9458 1272580 ChemDiv3_000112 CC(=C)CN1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F03 compound treatment 0.196 -0.00241 -0.07 0.197 0.003 0.17 0.0683 0.3798 1220799 ChemDiv3_000113 Cc1ccc(Nc2ccc3noc4-c5ccccc5C(=O)c2c43)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F04 compound treatment 0.202 0.00359 0.1 0.193 -0.001 -0.06 0.0341 0.2905 1191611 ChemDiv3_000114 O=c1oc2ccccc2c(Nc3ccccc3)c1CN4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F05 compound treatment 0.201 0.00259 0.07 0.197 0.003 0.17 0.1702 0.9351 1052238 ChemDiv3_000115 COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F06 compound treatment 0.202 0.00359 0.1 0.19 -0.004 -0.22 -0.0833 -0.3407 1363766 ChemDiv3_000116 Cc1cccc(c1)N(CC(=O)O)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F07 compound treatment 0.243 0.0446 1.29 0.225 0.031 1.72 2.1217 0.9899 1561715 ChemDiv3_000117 O=C(Nc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)c5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F08 compound treatment 0.2 0.00159 0.05 0.191 -0.003 -0.17 -0.0849 -0.4929 1160251 ChemDiv3_000118 CCCC1CCC(CC1)c2ccc(OC(=O)c3ccco3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F09 compound treatment 0.193 -0.00541 -0.16 0.206 0.012 0.66 0.3593 0.5268 1185575 ChemDiv3_000119 Cc1cc(F)ccc1S(=O)(=O)NCC2CC3CCC2C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F10 compound treatment 0.206 0.00759 0.22 0.201 0.007 0.39 0.4286 0.9635 1298807 ChemDiv3_000120 OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F11 compound treatment 0.192 -0.00641 -0.18 0.19 -0.004 -0.22 -0.2871 -0.9959 1454827 ChemDiv3_000121 CC(C)(c1ccccc1)c2cc(CN3CCOCC3)c(O)c(CN4CCOCC4)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F12 compound treatment 0.202 0.00359 0.1 0.195 0.001 0.06 0.1124 0.9569 1403981 ChemDiv3_000122 COc1ccc2oc(=O)c(cc2c1)c3cnc(C)s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F13 compound treatment 0.201 0.00259 0.07 0.204 0.01 0.55 0.4441 0.7954 3117595 ChemDiv3_000123 O/N=C(\C(=O)c1ccccc1Cl)/n2cncn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F14 compound treatment 0.186 -0.0124 -0.36 0.186 -0.008 -0.44 -0.5658 -0.9944 3117598 ChemDiv3_000124 CC1(C)COP(=S)(OC1)C(Nc2ccc(Cl)cc2)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F15 compound treatment 0.192 -0.00641 -0.18 0.193 -0.001 -0.06 -0.1697 -0.8803 1605115 ChemDiv3_000125 Oc1ccccc1c2nsnc2C(=O)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F16 compound treatment 0.203 0.00459 0.13 0.202 0.008 0.44 0.4066 0.8801 1419832 ChemDiv3_000126 O=C(Oc1ccc(cc1)S(=O)(=O)c2ccc(OC(=O)c3cccs3)cc2)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F17 compound treatment 0.182 -0.0164 -0.47 0.186 -0.008 -0.44 -0.6474 -0.9995 1721700 ChemDiv3_000127 COc1cccc(c1)C2(CCCC2)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F18 compound treatment 0.192 -0.00641 -0.18 0.191 -0.003 -0.17 -0.2479 -0.9986 1321397 ChemDiv3_000128 Nc1ncn(CC(O)CO)c2nc(Br)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F19 compound treatment 0.205 0.00659 0.19 0.212 0.018 1.0 0.8386 0.8271 3019915 ChemDiv3_000129 COc1ccc(cc1)C(=O)C[n+]2ccc3n(C)nnc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F20 compound treatment 0.191 -0.00741 -0.21 0.191 -0.003 -0.17 -0.2683 -0.9923 1406847 ChemDiv3_000130 CCCC1CCC(CC1)c2ccc(OC(=O)c3cccs3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F21 compound treatment 0.201 0.00259 0.07 0.197 0.003 0.17 0.1702 0.9351 1504493 ChemDiv3_000131 CC(=O)N1C(NC(=S)N)C(=O)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F22 compound treatment 0.213 0.0146 0.42 0.208 0.014 0.77 0.8452 0.9588 1667131 ChemDiv3_000132 CCOc1ccc(OC(=O)c2cccnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F23 mock treatment 0.194 -0.00441 -0.13 0.201 0.007 0.39 0.1841 0.4516 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 F24 mock treatment 0.201 0.00259 0.07 0.199 0.005 0.28 0.2485 0.8671 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G01 compound treatment 0.162 -0.0364 -1.05 0.155 -0.039 -2.16 -2.2678 -0.9451 1210291 ChemDiv3_000133 CN(C)CCOC(=O)c1ccc2[nH]c3CCSCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G02 compound treatment 0.199 5.94E-4 0.02 0.204 0.01 0.55 0.4033 0.7286 1432983 ChemDiv3_000134 O=C(CC1(CC2CC3CC(C2)C1)C3)N4CCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G03 compound treatment 0.195 -0.00341 -0.1 0.189 -0.005 -0.28 -0.265 -0.9029 3019916 ChemDiv3_000135 CC(Cc1ccccc1)[n+]2cc(N)on2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G04 compound treatment 0.192 -0.00641 -0.18 0.191 -0.003 -0.17 -0.2479 -0.9986 1091968 ChemDiv3_000136 Nc1ccc(Br)cc1C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G05 compound treatment 0.174 -0.0244 -0.7 0.166 -0.028 -1.55 -1.5929 -0.9362 1446265 ChemDiv3_000137 CC(=O)Oc1ccc2ccc3ccc(OC(=O)C)c4ccc1c2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G06 compound treatment 0.197 -0.00141 -0.04 0.195 0.001 0.06 0.0105 0.1526 3019918 ChemDiv3_000138 O/N=C/c1ccc[n+](CC(=O)NCc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G07 compound treatment 0.196 -0.00241 -0.07 0.19 -0.004 -0.22 -0.2055 -0.8862 3117599 ChemDiv3_000139 CC1CCC/C(=C/c2ccc(Cl)cc2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G08 compound treatment 0.182 -0.0164 -0.47 0.166 -0.028 -1.55 -1.4298 -0.8827 1662647 ChemDiv3_000140 CCOC(=O)NC(=S)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G09 compound treatment 0.194 -0.00441 -0.13 0.198 0.004 0.22 0.0667 0.2614 1320817 ChemDiv3_000141 CCN(CC)C(=O)N1CCN(CCC#N)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G10 compound treatment 0.196 -0.00241 -0.07 0.196 0.002 0.11 0.0292 0.2236 1913999 ChemDiv3_000142 CC(Cc1c[nH]c2ccccc12)NC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G11 compound treatment 0.173 -0.0254 -0.73 0.177 -0.017 -0.94 -1.1829 -0.9923 3117600 ChemDiv3_000143 S=c1nc(oc2CCCCc21)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G12 compound treatment 0.196 -0.00241 -0.07 0.2 0.006 0.33 0.1857 0.5476 3019921 ChemDiv3_000144 CC(C)(C)C(=O)C[n+]1ccc(cc1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G13 compound treatment 0.198 -4.06E-4 -0.01 0.192 -0.002 -0.11 -0.0865 -0.7776 1032623 ChemDiv3_000145 O=C(N(Nc1ccccc1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G14 compound treatment 0.193 -0.00541 -0.16 0.195 0.001 0.06 -0.0711 -0.4297 3117601 ChemDiv3_000146 OC(=O)c1ccc(NC(=O)C[n+]2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G15 compound treatment 0.216 0.0176 0.51 0.21 0.016 0.89 0.9846 0.965 3117602 ChemDiv3_000147 CSc1ccc(Sc2ccc(SC)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G16 compound treatment 0.197 -0.00141 -0.04 0.196 0.002 0.11 0.0496 0.4208 1075919 ChemDiv3_000148 Clc1ccc(OCC(=O)NCCc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G17 compound treatment 0.183 -0.0154 -0.44 0.192 -0.002 -0.11 -0.3922 -0.8571 1146554 ChemDiv3_000149 OCC1(C(=O)c2ccccc2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G18 compound treatment 0.235 0.0366 1.05 0.23 0.036 1.99 2.1543 0.9558 1723737 ChemDiv3_000150 NC(=S)c1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G19 compound treatment 0.211 0.0126 0.36 0.211 0.017 0.94 0.9218 0.9143 1601550 ChemDiv3_000151 COc1ccc(C2C(=O)c3ccccc3C2=O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G20 compound treatment 0.196 -0.00241 -0.07 0.195 0.001 0.06 -0.0099 -0.1118 1302822 ChemDiv3_000152 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G21 compound treatment 0.199 5.94E-4 0.02 0.194 0.0 0.0 0.0121 0.7071 3019795 ChemDiv3_000153 S=C1NN=C(C(N1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G22 compound treatment 0.183 -0.0154 -0.44 0.178 -0.016 -0.89 -0.94 -0.9491 1416806 ChemDiv3_000154 Nc1ccc(cc1)C(=O)Nc2ccc(cc2N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G23 mock treatment 0.194 -0.00441 -0.13 0.189 -0.005 -0.28 -0.2854 -0.9376 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 G24 mock treatment 0.191 -0.00741 -0.21 0.195 0.001 0.06 -0.1118 -0.5071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H01 compound treatment 0.206 0.00759 0.22 0.2 0.006 0.33 0.3895 0.9796 1123126 ChemDiv3_000155 C(CN1CCOCC1)Sc2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H02 compound treatment 0.201 0.00259 0.07 0.204 0.01 0.55 0.4441 0.7954 3019817 ChemDiv3_000156 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccc(cc2)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H03 compound treatment 0.199 5.94E-4 0.02 0.195 0.001 0.06 0.0512 0.8845 3117603 ChemDiv3_000157 CCOC(=O)c1c(C)c(C)sc1/N=C/c2ccccc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H04 compound treatment 0.182 -0.0164 -0.47 0.178 -0.016 -0.89 -0.9604 -0.9569 3019818 ChemDiv3_000158 COc1ccc(cc1)N(C(=O)/C=C/c2ccc(OC)c(OC)c2)C3=CC4CCC(C3)N4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H05 compound treatment 0.196 -0.00241 -0.07 0.191 -0.003 -0.17 -0.1664 -0.9251 1020750 ChemDiv3_000159 NC(=O)c1ccc[n+](CC(=O)c2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H06 compound treatment 0.23 0.0316 0.91 0.226 0.032 1.77 1.8959 0.9522 1221336 ChemDiv3_000160 Cc1ccc(OC(=O)c2ccccc2)c(c1)n3nc4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H07 compound treatment 0.19 -0.00841 -0.24 0.196 0.002 0.11 -0.0931 -0.3494 1171342 ChemDiv3_000161 COC(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H08 compound treatment 0.206 0.00759 0.22 0.208 0.014 0.77 0.7025 0.8727 1054931 ChemDiv3_000162 O=C(Oc1ccc(cc1)c2ccccc2)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H09 compound treatment 0.19 -0.00841 -0.24 0.186 -0.008 -0.44 -0.4843 -0.9598 1080023 ChemDiv3_000163 O=C1C2C3CC(C=C3)C2C(=O)N1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H10 compound treatment 0.231 0.0326 0.94 0.228 0.034 1.88 1.9945 0.9485 1270809 ChemDiv3_000164 Cc1ccccc1C(=O)N2N=C(CC2c3nc4ccccc4[nH]3)c5ccc(Br)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H11 compound treatment 0.178 -0.0204 -0.59 0.182 -0.012 -0.66 -0.8854 -0.9982 1111851 ChemDiv3_000165 OCc1nc2cc3ccccc3cc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H12 compound treatment 0.196 -0.00241 -0.07 0.207 0.013 0.72 0.4596 0.636 3117604 ChemDiv3_000166 O=C1N(C(=O)c2cc(ccc12)c3ncc(o3)c4ccccc4)c5ncn[nH]5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H13 compound treatment 0.208 0.00959 0.28 0.209 0.015 0.83 0.7824 0.8944 3019820 ChemDiv3_000167 Oc1ccccc1/C=N/n2c3ccccc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H14 compound treatment 0.195 -0.00341 -0.1 0.19 -0.004 -0.22 -0.2259 -0.9331 3117605 ChemDiv3_000168 C/N=C(\C)/c1c(O)c2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H15 compound treatment 0.137 -0.0614 -1.77 0.149 -0.045 -2.49 -3.0121 -0.986 1279829 ChemDiv3_000169 Oc1ccccc1C2CCCCC2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H16 compound treatment 0.19 -0.00841 -0.24 0.188 -0.006 -0.33 -0.4061 -0.988 1311336 ChemDiv3_000170 Nc1cccc(NC(=O)c2cccc(c2)S(=O)(=O)Nc3cccc(N)c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H17 compound treatment 0.197 -0.00141 -0.04 0.187 -0.007 -0.39 -0.3025 -0.7769 1341633 ChemDiv3_000171 Cc1cc(C)c2ccc(NN)nc2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H18 compound treatment 0.179 -0.0194 -0.56 0.169 -0.025 -1.38 -1.3736 -0.9206 3117606 ChemDiv3_000172 CC(=O)Nc1c(C)nn(c1O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H19 compound treatment 0.175 -0.0234 -0.67 0.178 -0.016 -0.89 -1.103 -0.991 3019822 ChemDiv3_000173 COc1ccc2nc(C)cc(S)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H20 compound treatment 0.192 -0.00641 -0.18 0.188 -0.006 -0.33 -0.3653 -0.9617 1016095 ChemDiv3_000174 COC(=O)c1cccc(n1)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H21 compound treatment 0.164 -0.0344 -0.99 0.17 -0.024 -1.33 -1.6402 -0.9897 1229822 ChemDiv3_000175 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2ccc(I)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H22 compound treatment 0.192 -0.00641 -0.18 0.182 -0.012 -0.66 -0.6001 -0.8707 1484239 ChemDiv3_000176 CC(C)OC(=O)c1cccc(n1)C(=O)Nc2ccc(NC(=O)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H23 mock treatment 0.192 -0.00641 -0.18 0.192 -0.002 -0.11 -0.2088 -0.97 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 H24 mock treatment 0.204 0.00559 0.16 0.194 0.0 0.0 0.114 0.7071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I01 compound treatment 0.199 5.94E-4 0.02 0.196 0.002 0.11 0.0903 0.8069 1528297 ChemDiv3_000177 CCN(CC)C(=O)COc1ccc(C)nc1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I02 compound treatment 0.202 0.00359 0.1 0.199 0.005 0.28 0.2689 0.9102 1726229 ChemDiv3_000178 O=C(NC1CCCCC1)NC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I03 compound treatment 0.2 0.00159 0.05 0.19 -0.004 -0.22 -0.124 -0.5486 1695838 ChemDiv3_000179 OC(=O)c1ccc2C(=O)c3ccccc3S(=O)(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I04 compound treatment 0.202 0.00359 0.1 0.197 0.003 0.17 0.1906 0.9742 1706757 ChemDiv3_000180 CCCN(CCC)C(=O)Cn1ccc(=N)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I05 compound treatment 0.185 -0.0134 -0.39 0.194 0.0 0.0 -0.2732 -0.7071 3019863 ChemDiv3_000181 OC(=O)c1ccc(cc1)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I06 compound treatment 0.239 0.0406 1.17 0.233 0.039 2.16 2.3532 0.9587 3117607 ChemDiv3_000182 C[N+](C)(CCOc1ccccc1)Cc2ccccc2.OC(=O)c1cc2ccccc2c(Br)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I07 compound treatment 0.198 -4.06E-4 -0.01 0.193 -0.001 -0.06 -0.0474 -0.8382 1103446 ChemDiv3_000183 OC(=O)C(Cc1ccccc1)NC=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I08 compound treatment 0.206 0.00759 0.22 0.197 0.003 0.17 0.2721 0.9907 3019864 ChemDiv3_000184 NC(=S)/N=C/1\CCCCC1=C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I09 compound treatment 0.211 0.0126 0.36 0.205 0.011 0.61 0.687 0.9695 3117608 ChemDiv3_000185 Clc1ccc(cc1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I10 compound treatment 0.203 0.00459 0.13 0.194 0.0 0.0 0.0936 0.7071 3019865 ChemDiv3_000186 NC(=O)c1ccc[n+](CC(=O)N(CC=C)CC=C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I11 compound treatment 0.203 0.00459 0.13 0.205 0.011 0.61 0.524 0.8413 1008424 ChemDiv3_000187 Nc1ccc(Sc2ccc(N)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I12 compound treatment 0.197 -0.00141 -0.04 0.194 0.0 0.0 -0.0287 -0.7071 3117609 ChemDiv3_000188 CC(C)(C)OC(=O)C[n+]1ccc(cc1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I13 compound treatment 0.198 -4.06E-4 -0.01 0.2 0.006 0.33 0.2265 0.6817 1590292 ChemDiv3_000189 Cc1ccc(cc1)C(=O)Oc2cc(C)cc(OC(=O)c3ccc(C)cc3)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I14 compound treatment 0.17 -0.0284 -0.82 0.174 -0.02 -1.11 -1.3614 -0.989 3019866 ChemDiv3_000190 Brc1ccc2[n+](C/C=C/c3ccccc3)cccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I15 compound treatment 0.199 5.94E-4 0.02 0.217 0.023 1.27 0.912 0.7166 2121292 ChemDiv3_000191 Clc1ccc(cc1Cl)S(=O)(=O)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I16 compound treatment 0.198 -4.06E-4 -0.01 0.197 0.003 0.17 0.1091 0.6556 1483300 ChemDiv3_000192 COc1ccc(Cl)c(NCCC(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I17 compound treatment 0.176 -0.0224 -0.65 0.176 -0.018 -1.0 -1.1609 -0.978 1243544 ChemDiv3_000193 CCOc1ccc(cc1OC)C2(CC(=O)Nc3ccccc3)C(=O)c4ccccc4C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I18 compound treatment 0.199 5.94E-4 0.02 0.195 0.001 0.06 0.0512 0.8845 1632789 ChemDiv3_000194 O=C(Nc1cccc2ccccc12)c3cc4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I19 compound treatment 0.185 -0.0134 -0.39 0.195 0.001 0.06 -0.2341 -0.5997 1020326 ChemDiv3_000195 CCOC(=O)C1=C(O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I20 compound treatment 0.2 0.00159 0.05 0.195 0.001 0.06 0.0716 0.9957 1160580 ChemDiv3_000196 OC(=O)C(Cc1cnc[nH]1)N2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I21 compound treatment 0.191 -0.00741 -0.21 0.186 -0.008 -0.44 -0.4639 -0.9441 1223725 ChemDiv3_000197 OC(=O)CC1(CC2CC3C1)CC(CC(=O)O)(C2)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I22 compound treatment 0.2 0.00159 0.05 0.198 0.004 0.22 0.189 0.8361 3019868 ChemDiv3_000198 OC(=O)c1ccc(C(=O)O)c(c1)c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I23 mock treatment 0.193 -0.00541 -0.16 0.187 -0.007 -0.39 -0.3841 -0.9199 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 I24 mock treatment 0.192 -0.00641 -0.18 0.196 0.002 0.11 -0.0523 -0.243 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J01 compound treatment 0.2 0.00159 0.05 0.197 0.003 0.17 0.1499 0.8701 3117610 ChemDiv3_000199 N/N=C(\C(=O)O)/c1ccccc1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J02 compound treatment 0.198 -4.06E-4 -0.01 0.198 0.004 0.22 0.1482 0.6688 3019869 ChemDiv3_000200 O=C(C[n+]1ccc(C#N)cc1)c2ccc(NC(=O)c3ccccc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J03 compound treatment 0.189 -0.00941 -0.27 0.19 -0.004 -0.22 -0.3482 -0.9949 3117612 ChemDiv3_000201 O=C(/C=C/c1c[nH]c2ccccc12)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J04 compound treatment 0.234 0.0356 1.03 0.227 0.033 1.83 2.0165 0.9628 1170304 ChemDiv3_000202 OC(=O)CCNc1cc(Cl)ccc1Oc2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J05 compound treatment 0.188 -0.0104 -0.3 0.185 -0.009 -0.5 -0.5642 -0.9706 3019870 ChemDiv3_000203 O=C(C[n+]1cccc(NC(=O)c2ccccc2)c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J06 compound treatment 0.196 -0.00241 -0.07 0.191 -0.003 -0.17 -0.1664 -0.9251 1618034 ChemDiv3_000204 COc1ccc(cc1)N2C(=O)C3CC=CC(C)C3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J07 compound treatment 0.193 -0.00541 -0.16 0.19 -0.004 -0.22 -0.2667 -0.9853 3117613 ChemDiv3_000205 CCn1c(C)[n+](CC)c2cc(ccc12)S(=O)(=O)NC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J08 compound treatment 0.159 -0.0394 -1.14 0.164 -0.03 -1.66 -1.9768 -0.9829 1082227 ChemDiv3_000206 C(CSc1nc2ccccc2[nH]1)Sc3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J09 compound treatment 0.19 -0.00841 -0.24 0.186 -0.008 -0.44 -0.4843 -0.9598 3019871 ChemDiv3_000207 Cc1ccc(cc1C)C(=O)c2ccc(C)c(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J10 compound treatment 0.186 -0.0124 -0.36 0.191 -0.003 -0.17 -0.3702 -0.9391 1921766 ChemDiv3_000208 CC(/N=C/c1ccccc1O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J11 compound treatment 0.185 -0.0134 -0.39 0.181 -0.013 -0.72 -0.7818 -0.9575 1340958 ChemDiv3_000209 CCN(CC)CCSc1nnc2c3ccccc3n(CC(=O)N)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J12 compound treatment 0.208 0.00959 0.28 0.213 0.019 1.05 0.9389 0.8637 1421356 ChemDiv3_000210 O=C(Nc1nc(cs1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J13 compound treatment 0.235 0.0366 1.05 0.246 0.052 2.88 2.7803 0.9073 3019898 ChemDiv3_000211 Oc1ccccc1/C=N/c2cccc(\N=C\c3ccccc3O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J14 compound treatment 0.188 -0.0104 -0.3 0.183 -0.011 -0.61 -0.6425 -0.9468 3117614 ChemDiv3_000212 Clc1ccc2[nH]c(=O)nc(c3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J15 compound treatment 0.128 -0.0704 -2.03 0.128 -0.066 -3.65 -4.0171 -0.9616 1122932 ChemDiv3_000213 Oc1cc(cc(c1)C2CCCCC2)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J16 compound treatment 0.188 -0.0104 -0.3 0.187 -0.007 -0.39 -0.486 -0.992 3117615 ChemDiv3_000214 CC(=O)NC1=NN(C(=O)C)C(C)(CS(=O)(=O)c2ccc(C)cc2)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J17 compound treatment 0.132 -0.0664 -1.91 0.131 -0.063 -3.49 -3.8182 -0.9602 1730515 ChemDiv3_000215 CNc1ccc2cccc(Oc3ccc4cccc(O)c4n3)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J18 compound treatment 0.19 -0.00841 -0.24 0.182 -0.012 -0.66 -0.6408 -0.9067 1591676 ChemDiv3_000216 Nc1cccc(NC(=O)CCC(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J19 compound treatment 0.194 -0.00441 -0.13 0.189 -0.005 -0.28 -0.2854 -0.9376 3117616 ChemDiv3_000217 CC1(C)CC(CC(C)(C)N1)/N=C/c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J20 compound treatment 0.192 -0.00641 -0.18 0.192 -0.002 -0.11 -0.2088 -0.97 1528923 ChemDiv3_000218 CC(C)OC(=O)c1cccc(n1)C(=O)OC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J21 compound treatment 0.193 -0.00541 -0.16 0.195 0.001 0.06 -0.0711 -0.4297 1320476 ChemDiv3_000219 OC(=O)CC(N1C(=O)c2ccccc2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J22 compound treatment 0.193 -0.00541 -0.16 0.194 0.0 0.0 -0.1102 -0.7071 1009844 ChemDiv3_000220 Nc1cc(ccc1O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J23 mock treatment 0.19 -0.00841 -0.24 0.188 -0.006 -0.33 -0.4061 -0.988 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 J24 mock treatment 0.197 -0.00141 -0.04 0.188 -0.006 -0.33 -0.2634 -0.7876 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K01 compound treatment 0.203 0.00459 0.13 0.19 -0.004 -0.22 -0.0629 -0.2438 1273679 ChemDiv3_000221 CCN(CC)CCOc1ccc2nc(sc2c1)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K02 compound treatment 0.205 0.00659 0.19 0.193 -0.001 -0.06 0.0953 0.4813 1202625 ChemDiv3_000222 OCCC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K03 compound treatment 0.195 -0.00341 -0.1 0.189 -0.005 -0.28 -0.265 -0.9029 1450413 ChemDiv3_000223 CS(=O)(=O)CS(=O)(=O)C1=C(C2CCN1CC2)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K04 compound treatment 0.197 -0.00141 -0.04 0.196 0.002 0.11 0.0496 0.4208 1353143 ChemDiv3_000224 CC(C)N(C(C)C)C(=O)Cn1ccc(=N)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K05 compound treatment 0.198 -4.06E-4 -0.01 0.191 -0.003 -0.17 -0.1257 -0.7551 3117617 ChemDiv3_000225 CCCCc1ccc(CC(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K06 compound treatment 0.201 0.00259 0.07 0.199 0.005 0.28 0.2485 0.8671 3019901 ChemDiv3_000226 CC[n+]1cccc(c1)c2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K07 compound treatment 0.189 -0.00941 -0.27 0.194 0.0 0.0 -0.1917 -0.7071 1058991 ChemDiv3_000227 CCc1ccc(CC(=S)N2CCOCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K08 compound treatment 0.201 0.00259 0.07 0.196 0.002 0.11 0.1311 0.9818 1049850 ChemDiv3_000228 C(N1CCN(CC1)c2ccccc2)N3CCN(CC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K09 compound treatment 0.189 -0.00941 -0.27 0.189 -0.005 -0.28 -0.3873 -0.9999 1529951 ChemDiv3_000229 COc1ccc2N(C)C(=O)C(C)(CC#N)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K10 compound treatment 0.204 0.00559 0.16 0.2 0.006 0.33 0.3487 0.945 3117618 ChemDiv3_000230 NC(=O)c1cc[n+](CC(=O)N(CC=C)CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K11 compound treatment 0.193 -0.00541 -0.16 0.194 0.0 0.0 -0.1102 -0.7071 1049796 ChemDiv3_000231 C[n+]1ccc(cc1)c2cc[n+](C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K12 compound treatment 0.198 -4.06E-4 -0.01 0.199 0.005 0.28 0.1873 0.6766 3117619 ChemDiv3_000232 O/N=C/c1ccc[n+](C/C=C/c2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K13 compound treatment 0.19 -0.00841 -0.24 0.195 0.001 0.06 -0.1322 -0.5319 1377603 ChemDiv3_000233 Cc1cccc(NC(=O)c2cccc(c2)C(=O)Nc3cccc(C)c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K14 compound treatment 0.201 0.00259 0.07 0.2 0.006 0.33 0.2876 0.8452 3117620 ChemDiv3_000234 NC(=O)NC(=O)C[n+]1ccc(/C=N/O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K15 compound treatment 0.196 -0.00241 -0.07 0.189 -0.005 -0.28 -0.2447 -0.8578 1086380 ChemDiv3_000235 Brc1ccc(cc1)S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K16 compound treatment 0.196 -0.00241 -0.07 0.191 -0.003 -0.17 -0.1664 -0.9251 3117621 ChemDiv3_000236 OC(=O)CN(CCc1ccccc1)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K17 compound treatment 0.194 -0.00441 -0.13 0.211 0.017 0.94 0.5753 0.6061 1677145 ChemDiv3_000237 O=C1C(C(C2C(=O)c3ccccc3C2=O)c4ccccc4)C(=O)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K18 compound treatment 0.201 0.00259 0.07 0.2 0.006 0.33 0.2876 0.8452 1190677 ChemDiv3_000238 CCN(CC)c1ccc2cc(C(=O)Nc3ccccc3)c(=N)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K19 compound treatment 0.173 -0.0254 -0.73 0.194 0.0 0.0 -0.5178 -0.7071 3019902 ChemDiv3_000239 CCC(=O)c1ccc2cc(OC)ccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K20 compound treatment 0.2 0.00159 0.05 0.192 -0.002 -0.11 -0.0458 -0.382 1231229 ChemDiv3_000240 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K21 compound treatment 0.186 -0.0124 -0.36 0.186 -0.008 -0.44 -0.5658 -0.9944 1111942 ChemDiv3_000241 CN(C)CCC(=O)c1ccc(Br)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K22 compound treatment 0.199 5.94E-4 0.02 0.195 0.001 0.06 0.0512 0.8845 3019922 ChemDiv3_000242 Cc1cc(NC(=O)c2ccc(N)cc2)c(N)cc1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K23 mock treatment 0.19 -0.00841 -0.24 0.185 -0.009 -0.5 -0.5234 -0.9452 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 K24 mock treatment 0.202 0.00359 0.1 0.203 0.009 0.5 0.4254 0.8363 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L01 compound treatment 0.201 0.00259 0.07 0.201 0.007 0.39 0.3267 0.8283 3117622 ChemDiv3_000243 CC(=O)Nc1ccc(NC(=O)/C=N/O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L02 compound treatment 0.177 -0.0214 -0.62 0.175 -0.019 -1.05 -1.1796 -0.9677 3117623 ChemDiv3_000244 O=C(C[n+]1cccc(c1)C(=O)Nc2ccccc2)c3ccc(cc3)N4C(=O)c5ccccc5C4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L03 compound treatment 0.204 0.00559 0.16 0.2 0.006 0.33 0.3487 0.945 3019923 ChemDiv3_000245 CC1(C)CC(CC(C)(C)N1)NC(=O)/C=C/C(=O)NC2CC(C)(C)NC(C)(C)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L04 compound treatment 0.187 -0.0114 -0.33 0.181 -0.013 -0.72 -0.7411 -0.9371 1260714 ChemDiv3_000246 CC(C)(C)c1ccc(O)c(CN2CCN(CC2)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L05 compound treatment 0.211 0.0126 0.36 0.206 0.012 0.66 0.7262 0.9596 3019924 ChemDiv3_000247 CC(C)N1C(=O)N(C(=CC1(C)C)C)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L06 compound treatment 0.19 -0.00841 -0.24 0.184 -0.01 -0.55 -0.5626 -0.9314 1635573 ChemDiv3_000248 COc1ccc(cc1CN2CCOCC2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L07 compound treatment 0.178 -0.0204 -0.59 0.179 -0.015 -0.83 -1.0028 -0.9858 1417227 ChemDiv3_000249 C1CN(CCO1)c2ccc(Nc3ccnc4cc5ccccc5cc34)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L08 compound treatment 0.193 -0.00541 -0.16 0.196 0.002 0.11 -0.0319 -0.1671 3019925 ChemDiv3_000250 Brc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L09 compound treatment 0.176 -0.0224 -0.65 0.162 -0.032 -1.77 -1.7086 -0.9066 1196316 ChemDiv3_000251 COc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccnc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L10 compound treatment 0.177 -0.0214 -0.62 0.199 0.005 0.28 -0.2407 -0.3559 1401655 ChemDiv3_000252 CCSC1=C(C#N)C(C(=C(C)N1)C(=O)Nc2ccccc2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L11 compound treatment 0.164 -0.0344 -0.99 0.155 -0.039 -2.16 -2.2271 -0.9378 1010418 ChemDiv3_000253 Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L12 compound treatment 0.19 -0.00841 -0.24 0.182 -0.012 -0.66 -0.6408 -0.9067 1538510 ChemDiv3_000254 CCOC(=O)n1c(=O)oc2cc(Cl)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L13 compound treatment 0.195 -0.00341 -0.1 0.196 0.002 0.11 0.0088 0.0597 1642025 ChemDiv3_000255 CCOC(=O)Nc1cc(=O)c2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L14 compound treatment 0.205 0.00659 0.19 0.199 0.005 0.28 0.33 0.9832 1641183 ChemDiv3_000256 O=C(COC(=O)c1cc2ccccc2oc1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L15 compound treatment 0.229 0.0306 0.88 0.22 0.026 1.44 1.6407 0.9724 3019926 ChemDiv3_000257 O/N=C(\c1ccccc1)/C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L16 compound treatment 0.211 0.0126 0.36 0.205 0.011 0.61 0.687 0.9695 3117624 ChemDiv3_000258 CC[n+]1c(/C=C\2/CC(C)(C)CC(=C2)C)oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L17 compound treatment 0.207 0.00859 0.25 0.197 0.003 0.17 0.2925 0.981 1920076 ChemDiv3_000259 Cc1cc(C)c2ccc(/C=N/O)nc2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L18 compound treatment 0.191 -0.00741 -0.21 0.194 0.0 0.0 -0.1509 -0.7071 3117625 ChemDiv3_000260 CC[n+]1c(/C=C/2\CC(C)CC(=C2)C)sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L19 compound treatment 0.188 -0.0104 -0.3 0.195 0.001 0.06 -0.173 -0.5671 1315100 ChemDiv3_000261 CSc1nc2ccccc2n1CN(C)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L20 compound treatment 0.197 -0.00141 -0.04 0.188 -0.006 -0.33 -0.2634 -0.7876 1305784 ChemDiv3_000262 COC(=O)c1cccc(n1)C(=O)Oc2ccc(OC(=O)c3cccc(n3)C(=O)OC)c(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L21 compound treatment 0.191 -0.00741 -0.21 0.212 0.018 1.0 0.5533 0.5432 1433025 ChemDiv3_000263 Cc1cc(cc(C)c1N)C2(CCCCC2)c3cc(C)c(N)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L22 compound treatment 0.193 -0.00541 -0.16 0.198 0.004 0.22 0.0463 0.1711 1464584 ChemDiv3_000264 CN(C)c1ccc(cc1)C(O)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L23 mock treatment 0.197 -0.00141 -0.04 0.19 -0.004 -0.22 -0.1852 -0.8229 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 L24 mock treatment 0.198 -4.06E-4 -0.01 0.193 -0.001 -0.06 -0.0474 -0.8382 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M01 compound treatment 0.195 -0.00341 -0.1 0.197 0.003 0.17 0.048 0.2486 1660133 ChemDiv3_000265 CC1=CC(=O)OC1Cc2ccc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M02 compound treatment 0.219 0.0206 0.59 0.21 0.016 0.89 1.0457 0.9811 1710588 ChemDiv3_000266 CC(=O)Nc1nc(cs1)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M03 compound treatment 0.198 -4.06E-4 -0.01 0.192 -0.002 -0.11 -0.0865 -0.7776 3117626 ChemDiv3_000267 C/N=C\1/S/C(=C\c2cn(CC(=O)O)c3ccccc23)/C(=O)N1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M04 compound treatment 0.204 0.00559 0.16 0.202 0.008 0.44 0.427 0.9064 3019928 ChemDiv3_000268 CC(C)(C)NC(=O)C[n+]1cccc(/C=N/O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M05 compound treatment 0.193 -0.00541 -0.16 0.188 -0.006 -0.33 -0.3449 -0.9406 3117629 ChemDiv3_000269 CC(=O)OC1CCC(CC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M06 compound treatment 0.208 0.00959 0.28 0.207 0.013 0.72 0.7041 0.9137 3019929 ChemDiv3_000270 CC(=O)Nc1sc2CCCCc2c1SC#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M07 compound treatment 0.198 -4.06E-4 -0.01 0.192 -0.002 -0.11 -0.0865 -0.7776 3117630 ChemDiv3_000271 CCC1(CC)C(=[N+](C)c2ccccc21)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M08 compound treatment 0.201 0.00259 0.07 0.2 0.006 0.33 0.2876 0.8452 1692026 ChemDiv3_000272 CC1(C)CC(CC(C)(C)N1)NC(=O)c2ccccc2C(=O)NC3CC(C)(C)NC(C)(C)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M09 compound treatment 0.195 -0.00341 -0.1 0.2 0.006 0.33 0.1653 0.4775 3019876 ChemDiv3_000273 CC[n+]1c(C)sc(c1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M10 compound treatment 0.199 5.94E-4 0.02 0.194 0.0 0.0 0.0121 0.7071 3117631 ChemDiv3_000274 NC(=O)c1ccc[n+](CC(=O)N2CCCCC2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M11 compound treatment 0.191 -0.00741 -0.21 0.186 -0.008 -0.44 -0.4639 -0.9441 1141301 ChemDiv3_000275 COC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M12 compound treatment 0.204 0.00559 0.16 0.199 0.005 0.28 0.3096 0.967 3117632 ChemDiv3_000276 O/N=C/c1cc[n+](CCC(=O)NCc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M13 compound treatment 0.166 -0.0324 -0.93 0.166 -0.028 -1.55 -1.7559 -0.9707 3019878 ChemDiv3_000277 Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M14 compound treatment 0.194 -0.00441 -0.13 0.192 -0.002 -0.11 -0.1681 -0.9976 3117633 ChemDiv3_000278 OC(=O)c1ccccc1NC(=O)C[n+]2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M15 compound treatment 0.2 0.00159 0.05 0.191 -0.003 -0.17 -0.0849 -0.4929 1048436 ChemDiv3_000279 O=C(Nc1ccccc1)C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M16 compound treatment 0.194 -0.00441 -0.13 0.189 -0.005 -0.28 -0.2854 -0.9376 1410422 ChemDiv3_000280 CCNc1c(N)c(=O)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M17 compound treatment 0.192 -0.00641 -0.18 0.191 -0.003 -0.17 -0.2479 -0.9986 3019903 ChemDiv3_000281 Nc1nonc1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M18 compound treatment 0.194 -0.00441 -0.13 0.189 -0.005 -0.28 -0.2854 -0.9376 3019904 ChemDiv3_000282 CC(C)C1=CCC(C)/C(=C\c2ccc(Cl)cc2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M19 compound treatment 0.205 0.00659 0.19 0.195 0.001 0.06 0.1735 0.8766 1010017 ChemDiv3_000283 O=C1C=CC(=O)N1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M20 compound treatment 0.2 0.00159 0.05 0.2 0.006 0.33 0.2672 0.7974 1922526 ChemDiv3_000284 Brc1ccccc1c2nc3ccccc3c4nc5ccccc5n24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M21 compound treatment 0.184 -0.0144 -0.42 0.183 -0.011 -0.61 -0.724 -0.9826 1409537 ChemDiv3_000285 Nc1ccc(cc1)C(=O)CC(=O)Nc2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M22 compound treatment 0.218 0.0196 0.56 0.238 0.044 2.43 2.1208 0.8486 1104285 ChemDiv3_000286 OC(=O)c1cc2ccc3cccc4ccc(c1)c2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M23 mock treatment 0.198 -4.06E-4 -0.01 0.184 -0.01 -0.55 -0.3995 -0.7219 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 M24 mock treatment 0.202 0.00359 0.1 0.207 0.013 0.72 0.5819 0.8007 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N01 compound treatment 0.203 0.00459 0.13 0.2 0.006 0.33 0.3284 0.9187 3019905 ChemDiv3_000287 C/C(=C/C(=O)O)/C=C/c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N02 compound treatment 0.239 0.0406 1.17 0.218 0.024 1.33 1.7663 0.998 1113098 ChemDiv3_000288 O=C(Oc1ccccc1OC(=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N03 compound treatment 0.204 0.00559 0.16 0.191 -0.003 -0.17 -0.0034 -0.0146 1455237 ChemDiv3_000289 S=C1NCN(CN1)C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N04 compound treatment 0.181 -0.0174 -0.5 0.178 -0.016 -0.89 -0.9807 -0.9638 1652365 ChemDiv3_000290 CC(C)c1cc(CN2CCN(CC2)c3ccccc3)c(O)c(CN4CCN(CC4)c5ccccc5)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N05 compound treatment 0.204 0.00559 0.16 0.203 0.009 0.5 0.4661 0.8905 3019907 ChemDiv3_000291 CN(C)C/C(=N/O)/C(=O)Nc1ccc(C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N06 compound treatment 0.179 -0.0194 -0.56 0.177 -0.017 -0.94 -1.0606 -0.9692 1498499 ChemDiv3_000292 COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N07 compound treatment 0.204 0.00559 0.16 0.193 -0.001 -0.06 0.0749 0.4393 1034347 ChemDiv3_000293 N#CCCn1nnc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N08 compound treatment 0.188 -0.0104 -0.3 0.192 -0.002 -0.11 -0.2903 -0.9082 3117634 ChemDiv3_000294 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N09 compound treatment 0.192 -0.00641 -0.18 0.194 0.0 0.0 -0.1306 -0.7071 1051930 ChemDiv3_000295 C(c1ccccc1)n2ccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N10 compound treatment 0.196 -0.00241 -0.07 0.197 0.003 0.17 0.0683 0.3798 1022496 ChemDiv3_000296 OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N11 compound treatment 0.194 -0.00441 -0.13 0.194 0.0 0.0 -0.0898 -0.7071 1579194 ChemDiv3_000297 CN(C)C(=O)c1ccc(Oc2ccc(cc2)C(=O)N(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N12 compound treatment 0.2 0.00159 0.05 0.205 0.011 0.61 0.4628 0.7583 1676465 ChemDiv3_000298 Clc1ccc(cc1)C(=O)n2c(=O)oc3cc(Cl)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N13 compound treatment 0.2 0.00159 0.05 0.192 -0.002 -0.11 -0.0458 -0.382 1542255 ChemDiv3_000299 CCOC(=O)c1c(O)cc(C)cc1Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N14 compound treatment 0.19 -0.00841 -0.24 0.19 -0.004 -0.22 -0.3278 -0.999 3117635 ChemDiv3_000300 O=C(C[n+]1ccccc1)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N15 compound treatment 0.191 -0.00741 -0.21 0.188 -0.006 -0.33 -0.3857 -0.9772 1382153 ChemDiv3_000301 O=C1N(CC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N16 compound treatment 0.199 5.94E-4 0.02 0.193 -0.001 -0.06 -0.027 -0.4666 1667966 ChemDiv3_000302 O=C(Nc1ccc(cc1)c2nc3cc(NC(=O)C4CCCCC4)ccc3o2)C5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N17 compound treatment 0.189 -0.00941 -0.27 0.204 0.01 0.55 0.1995 0.3238 3019932 ChemDiv3_000303 COC(=O)c1cc2cc(Br)ccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N18 compound treatment 0.188 -0.0104 -0.3 0.193 -0.001 -0.06 -0.2512 -0.8237 1508788 ChemDiv3_000304 CC(=O)Nc1ccc2oc3ccccc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N19 compound treatment 0.2 0.00159 0.05 0.194 0.0 0.0 0.0325 0.7071 3019933 ChemDiv3_000305 NC(=O)CSc1nc2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N20 compound treatment 0.191 -0.00741 -0.21 0.185 -0.009 -0.5 -0.5031 -0.9285 1682374 ChemDiv3_000306 COC(=O)c1cccc(n1)C(=O)Nc2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N21 compound treatment 0.196 -0.00241 -0.07 0.19 -0.004 -0.22 -0.2055 -0.8862 1467868 ChemDiv3_000307 Cc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N22 compound treatment 0.185 -0.0134 -0.39 0.186 -0.008 -0.44 -0.5862 -0.9977 3019936 ChemDiv3_000308 O=C/1OC(=N\C1=C/c2ccco2)c3ccc(cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N23 mock treatment 0.192 -0.00641 -0.18 0.189 -0.005 -0.28 -0.3262 -0.9807 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 N24 mock treatment 0.194 -0.00441 -0.13 0.183 -0.011 -0.61 -0.5202 -0.8366 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O01 compound treatment 0.237 0.0386 1.11 0.221 0.027 1.49 1.8429 0.9895 3117636 ChemDiv3_000309 NNc1nc(cc(n1)c2ccccc2O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O02 compound treatment 0.207 0.00859 0.25 0.198 0.004 0.22 0.3316 0.9984 3019937 ChemDiv3_000310 CCCc1[nH]c(Br)nc1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O03 compound treatment 0.191 -0.00741 -0.21 0.189 -0.005 -0.28 -0.3466 -0.9918 1573334 ChemDiv3_000311 COc1nsnc1N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O04 compound treatment 0.205 0.00659 0.19 0.202 0.008 0.44 0.4474 0.9287 3117637 ChemDiv3_000312 CN(C)C(=O)C[n+]1cccc(/C=N/O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O05 compound treatment 0.202 0.00359 0.1 0.198 0.004 0.22 0.2297 0.9402 1280359 ChemDiv3_000313 CCCCC1CCC(CC1)c2ccc(cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O06 compound treatment 0.206 0.00759 0.22 0.21 0.016 0.89 0.7807 0.8562 3019939 ChemDiv3_000314 C[n+]1ccccc1c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O07 compound treatment 0.194 -0.00441 -0.13 0.195 0.001 0.06 -0.0507 -0.3658 1372721 ChemDiv3_000315 CCCCC1CCC(CC1)C(=O)Oc2ccc(OCC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O08 compound treatment 0.21 0.0116 0.33 0.209 0.015 0.83 0.8231 0.92 1559693 ChemDiv3_000316 CCOC(=O)c1[nH]c2ccc(OCC)cc2c1CCCN3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O09 compound treatment 0.188 -0.0104 -0.3 0.193 -0.001 -0.06 -0.2512 -0.8237 1672292 ChemDiv3_000317 COC(=O)c1ccc2n(CCO)c(C)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O10 compound treatment 0.195 -0.00341 -0.1 0.202 0.008 0.44 0.2436 0.5372 3117638 ChemDiv3_000318 CC(C)(C)CC[n+]1ccc(cc1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O11 compound treatment 0.197 -0.00141 -0.04 0.198 0.004 0.22 0.1278 0.5682 3019783 ChemDiv3_000319 CN1C(N(C)c2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O12 compound treatment 0.206 0.00759 0.22 0.207 0.013 0.72 0.6634 0.8823 3019784 ChemDiv3_000320 CC(C)(C)CC[n+]1ccc(/C=N/O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O13 compound treatment 0.218 0.0196 0.56 0.219 0.025 1.38 1.3774 0.9219 1564111 ChemDiv3_000321 Cc1ccc(cc1)C(=O)c2ccc(Oc3ccccc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O14 compound treatment 0.194 -0.00441 -0.13 0.201 0.007 0.39 0.1841 0.4516 1011033 ChemDiv3_000322 Cc1nc(N)c(nc1C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O15 compound treatment 0.194 -0.00441 -0.13 0.188 -0.006 -0.33 -0.3245 -0.9131 1628748 ChemDiv3_000323 CN(CC(=O)C1=C(C(=O)c2ccccc2C1=O)c3ccc(Br)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O16 compound treatment 0.192 -0.00641 -0.18 0.196 0.002 0.11 -0.0523 -0.243 1540210 ChemDiv3_000324 Nc1c(N2CCOCC2)c3ccccc3oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O17 compound treatment 0.186 -0.0124 -0.36 0.185 -0.009 -0.5 -0.605 -0.9868 1072203 ChemDiv3_000325 CCCn1c2ccccc2c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O18 compound treatment 0.193 -0.00541 -0.16 0.193 -0.001 -0.06 -0.1493 -0.903 3019785 ChemDiv3_000326 COc1ccc(/C=C/2\C(C)CC=C(C(C)C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O19 compound treatment 0.193 -0.00541 -0.16 0.192 -0.002 -0.11 -0.1884 -0.9859 1084080 ChemDiv3_000327 CC[n+]1ccc(C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O20 compound treatment 0.19 -0.00841 -0.24 0.199 0.005 0.28 0.0243 0.0661 1594899 ChemDiv3_000328 COC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O21 compound treatment 0.195 -0.00341 -0.1 0.191 -0.003 -0.17 -0.1868 -0.9686 1181132 ChemDiv3_000329 O=C(NCC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O22 compound treatment 0.197 -0.00141 -0.04 0.203 0.009 0.5 0.3235 0.6474 1124218 ChemDiv3_000330 CCc1nc(C)ccc1OCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O23 mock treatment 0.194 -0.00441 -0.13 0.192 -0.002 -0.11 -0.1681 -0.9976 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 O24 mock treatment 0.193 -0.00541 -0.16 0.208 0.014 0.77 0.4376 0.5538 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P01 compound treatment 0.254 0.0556 1.6 0.215 0.021 1.16 1.9546 0.9875 1003174 ChemDiv3_000331 CC(O)c1ccc(Oc2ccc(cc2)C(C)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P02 compound treatment 0.204 0.00559 0.16 0.213 0.019 1.05 0.8574 0.8061 3019787 ChemDiv3_000332 CN(C)c1ccc(/C=N/c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P03 compound treatment 0.222 0.0236 0.68 0.212 0.018 1.0 1.1851 0.9827 1340347 ChemDiv3_000333 CC(C)(C)c1cc(CN2CCN(CCC#N)CC2)cc(c1O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P04 compound treatment 0.195 -0.00341 -0.1 0.192 -0.002 -0.11 -0.1477 -0.9982 3019803 ChemDiv3_000334 COc1cccc2s/c(=N/C(=O)CC3(CC4CC5CC(C4)C3)C5)/n(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P05 compound treatment 0.212 0.0136 0.39 0.208 0.014 0.77 0.8248 0.9501 1922875 ChemDiv3_000335 CCN(CC)C(=O)C1(CC2CC3C1)CC(C2)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P06 compound treatment 0.2 0.00159 0.05 0.193 -0.001 -0.06 -0.0066 -0.0924 3117639 ChemDiv3_000336 O/N=C/c1cccc[n+]1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P07 compound treatment 0.208 0.00959 0.28 0.201 0.007 0.39 0.4694 0.9864 1035295 ChemDiv3_000337 CC(C)(C)N1C(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P08 compound treatment 0.211 0.0126 0.36 0.21 0.016 0.89 0.8827 0.9225 1005478 ChemDiv3_000338 Nc1ccc(Oc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P09 compound treatment 0.201 0.00259 0.07 0.204 0.01 0.55 0.4441 0.7954 1734538 ChemDiv3_000339 OC(=O)CCNC(=O)c1ccco1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P10 compound treatment 0.243 0.0446 1.29 0.248 0.054 2.99 3.0215 0.929 3117642 ChemDiv3_000340 CN(C)c1ccc(/C=C/2\CCC/C(=C\c3ccccc3)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P11 compound treatment 0.212 0.0136 0.39 0.199 0.005 0.28 0.4727 0.9855 1511725 ChemDiv3_000341 COC(=O)c1ccc2C(=O)N(C(=O)c2c1)c3cccc(c3)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P12 compound treatment 0.199 5.94E-4 0.02 0.195 0.001 0.06 0.0512 0.8845 1287341 ChemDiv3_000342 O=S(=O)(N1CCOCC1)c2cccc(c2)S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P13 compound treatment 0.194 -0.00441 -0.13 0.188 -0.006 -0.33 -0.3245 -0.9131 1166133 ChemDiv3_000343 CN(C)CCOC(=O)c1ccc2n(CCN(C)C)c(C)c(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P14 compound treatment 0.201 0.00259 0.07 0.201 0.007 0.39 0.3267 0.8283 1920545 ChemDiv3_000344 O=c1cc([nH]c(=S)[nH]1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P15 compound treatment 0.203 0.00459 0.13 0.198 0.004 0.22 0.2501 0.9698 3117643 ChemDiv3_000345 Oc1ccc(Br)cc1/C=N\CC2(CC3CC4CC(C3)CC2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P16 compound treatment 0.19 -0.00841 -0.24 0.189 -0.005 -0.28 -0.3669 -0.9978 1350693 ChemDiv3_000346 Nc1ccc(CCc2nc3ccccc3[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P17 compound treatment 0.2 0.00159 0.05 0.207 0.013 0.72 0.5411 0.7507 1509469 ChemDiv3_000347 CCN(CC)C(=O)c1cc(nc2ccccc12)c3cc(C(=O)N(CC)CC)c4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P18 compound treatment 0.197 -0.00141 -0.04 0.203 0.009 0.5 0.3235 0.6474 3019852 ChemDiv3_000348 O/N=C(\Cn1cncn1)/c2ccc(Cl)cc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P19 compound treatment 0.201 0.00259 0.07 0.19 -0.004 -0.22 -0.1036 -0.4436 1127886 ChemDiv3_000349 C(Cc1nc2ccccc2o1)Cc3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P20 compound treatment 0.194 -0.00441 -0.13 0.188 -0.006 -0.33 -0.3245 -0.9131 1524725 ChemDiv3_000350 COC(=O)c1cccc(n1)C(=O)Nc2cnc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P21 compound treatment 0.206 0.00759 0.22 0.206 0.012 0.66 0.6243 0.8929 1740437 ChemDiv3_000351 OC(CNCc1ccccc1)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P22 compound treatment 0.205 0.00659 0.19 0.201 0.007 0.39 0.4083 0.9463 3019853 ChemDiv3_000352 Brc1ccc(cc1)S(=O)(=O)/N=C(\Oc2ccccc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P23 mock treatment 0.216 0.0176 0.51 0.206 0.012 0.66 0.8281 0.9911 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2001 P24 mock treatment 0.244 0.0456 1.31 0.208 0.014 0.77 1.477 0.9682 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A01 compound treatment 0.214 0.0219 0.63 0.254 0.0591 3.27 2.7586 0.8283 3117644 ChemDiv3_000353 Brc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A02 compound treatment 0.211 0.0189 0.54 0.23 0.0351 1.94 1.7584 0.8719 1625003 ChemDiv3_000354 NS(=O)(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A03 compound treatment 0.236 0.0439 1.27 0.246 0.0511 2.83 2.8939 0.9343 1914243 ChemDiv3_000355 O=C(Oc1ccc2ccccc2c1)/C=C/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A04 compound treatment 0.238 0.0459 1.32 0.278 0.0831 4.6 4.1867 0.8751 1922486 ChemDiv3_000356 O=C/1NC(=S)S\C1=C\Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A05 compound treatment 0.202 0.00991 0.29 0.196 0.0011 0.06 0.2448 0.8387 1148913 ChemDiv3_000357 CC(C)(C)NC(=O)c1ccc2C(=O)c3ccccc3-c4onc1c42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A06 compound treatment 0.212 0.0199 0.57 0.203 0.0081 0.45 0.7225 0.9925 1082370 ChemDiv3_000358 NCCSC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A07 compound treatment 0.208 0.0159 0.46 0.198 0.0031 0.17 0.4453 0.9099 1561720 ChemDiv3_000359 Cc1ccc2nc(cc(C(=O)Nc3ccccc3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A08 compound treatment 0.199 0.00691 0.2 0.199 0.0041 0.23 0.301 0.9979 1739494 ChemDiv3_000360 CC(=O)Nc1c(N)c2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A09 compound treatment 0.18 -0.0121 -0.35 0.194 -9.03E-4 -0.05 -0.2818 -0.8003 1726014 ChemDiv3_000361 C(CN1CCN(CC1)C(c2ccccc2)c3ccccc3)Cc4c[nH]c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A10 compound treatment 0.193 9.06E-4 0.03 0.199 0.0041 0.23 0.1788 0.7834 1003179 ChemDiv3_000362 COc1ccc(cc1)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A11 compound treatment 0.198 0.00591 0.17 0.202 0.0071 0.39 0.398 0.93 1574213 ChemDiv3_000363 COc1ccc(cc1)S(=O)(=O)NC2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A12 compound treatment 0.206 0.0139 0.4 0.206 0.0111 0.61 0.7176 0.9786 3117645 ChemDiv3_000364 COc1ccc(/C=N/c2ccc(cc2)C(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A13 compound treatment 0.189 -0.00309 -0.09 0.194 -9.03E-4 -0.05 -0.0984 -0.9625 3019887 ChemDiv3_000365 O/N=C(/c1ccccc1)\c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A14 compound treatment 0.208 0.0159 0.46 0.21 0.0151 0.84 0.9148 0.9601 1478079 ChemDiv3_000366 Fc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A15 compound treatment 0.192 -9.38E-5 0.0 0.199 0.0041 0.23 0.1584 0.6986 3117646 ChemDiv3_000367 Cn1c2ccc(/N=C/c3ccccc3O)cc2c4nc5ccccc5nc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A16 compound treatment 0.196 0.00391 0.11 0.198 0.0031 0.17 0.2008 0.9793 1190781 ChemDiv3_000368 Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(c4ccccc4)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A17 compound treatment 0.184 -0.00809 -0.23 0.201 0.0061 0.34 0.0736 0.1794 3019890 ChemDiv3_000369 CCOC(=O)n1c(=S)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A18 compound treatment 0.199 0.00691 0.2 0.199 0.0041 0.23 0.301 0.9979 1644186 ChemDiv3_000370 CCOC(=O)COc1ccc(cc1)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A19 compound treatment 0.199 0.00691 0.2 0.207 0.0121 0.67 0.614 0.8793 3117647 ChemDiv3_000371 COc1cccc(/C=N/c2cccc(NC(=O)c3ccc(F)cc3)c2)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A20 compound treatment 0.211 0.0189 0.54 0.217 0.0221 1.22 1.2498 0.9337 1428551 ChemDiv3_000372 CCCC1(CCC2(CC1)c3ccc(C#N)cc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A21 compound treatment 0.185 -0.00709 -0.2 0.195 9.68E-5 0.01 -0.1408 -0.6884 3019912 ChemDiv3_000373 CC(C(=O)c1ccccc1)[n+]2ccc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A22 compound treatment 0.204 0.0119 0.34 0.197 0.0021 0.12 0.3247 0.8963 3117648 ChemDiv3_000374 Cc1cccc(NC(=O)CN2C(=O)/C(=N\N)/c3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A23 mock treatment 0.189 -0.00309 -0.09 0.192 -0.0029 -0.16 -0.1766 -0.9614 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 A24 mock treatment 0.208 0.0159 0.46 0.241 0.0461 2.55 2.1277 0.8211 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B01 compound treatment 0.2 0.00791 0.23 0.206 0.0111 0.61 0.5953 0.909 3117649 ChemDiv3_000375 CCOC(=O)c1ccc(/N=C/c2ccc3OCOc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B02 compound treatment 0.202 0.00991 0.29 0.204 0.0091 0.5 0.5578 0.9639 1617961 ChemDiv3_000376 CC(C)OC(=O)CN1C(=O)c2ccc(cc2C1=O)C(=O)OC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B03 compound treatment 0.203 0.0109 0.31 0.199 0.0041 0.23 0.3826 0.9871 1656957 ChemDiv3_000377 CC1(CN2CN3C1)C(=O)C(C2)(C3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B04 compound treatment 0.192 -9.38E-5 0.0 0.199 0.0041 0.23 0.1584 0.6986 3117650 ChemDiv3_000378 COc1ccc(/C=C/2\C(C)CCC(C)(C(C)C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B05 compound treatment 0.191 -0.00109 -0.03 0.196 0.0011 0.06 0.0206 0.3015 1688345 ChemDiv3_000379 Oc1nc2SCCCn2c(=O)c1Cc3cc(Cl)cc(Cl)c3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B06 compound treatment 0.201 0.00891 0.26 0.206 0.0111 0.61 0.6157 0.9251 3020471 ChemDiv3_000380 COc1ccc(cc1)c2c(C)s/c(=N\c3ccc(C)cc3)/n2CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B07 compound treatment 0.166 -0.0261 -0.75 0.169 -0.0259 -1.43 -1.5452 -0.9547 1735047 ChemDiv3_000381 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B08 compound treatment 0.236 0.0439 1.27 0.196 0.0011 0.06 0.9377 0.7402 3020472 ChemDiv3_000382 COc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B09 compound treatment 0.206 0.0139 0.4 0.215 0.0201 1.11 1.0697 0.905 3020473 ChemDiv3_000383 CN(C)c1ccc(/C=N/c2cc(Br)c3OCCOc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B10 compound treatment 0.256 0.0639 1.84 0.248 0.0531 2.94 3.3798 0.9747 3020474 ChemDiv3_000384 O=C1NC(=O)C(=Cc2ccc(o2)c3ccccc3)C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B11 compound treatment 0.289 0.0969 2.79 0.296 0.101 5.59 5.9303 0.9485 3117651 ChemDiv3_000385 C(CSc1nc2ccccc2n1CCOc3ccccc3)Oc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B12 compound treatment 0.198 0.00591 0.17 0.202 0.0071 0.39 0.398 0.93 3020475 ChemDiv3_000386 Clc1ccc(/C=C/2\SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B13 compound treatment 0.202 0.00991 0.29 0.207 0.0121 0.67 0.6752 0.9279 3117652 ChemDiv3_000387 CN1/C(=C\2/SC(=S)N(C2=O)c3ccccc3)/Sc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B14 compound treatment 0.2 0.00791 0.23 0.201 0.0061 0.34 0.3997 0.9818 1709090 ChemDiv3_000388 CC(C)(C)NC(=S)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B15 compound treatment 0.195 0.00291 0.08 0.2 0.0051 0.28 0.2586 0.8792 1222580 ChemDiv3_000389 C(n1ccc2ccccc12)C3(OCCO3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B16 compound treatment 0.192 -9.38E-5 0.0 0.208 0.0131 0.72 0.5105 0.7045 3020476 ChemDiv3_000390 Cn1c[n+](C)cc1C(O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B17 compound treatment 0.203 0.0109 0.31 0.219 0.0241 1.33 1.165 0.8505 3117653 ChemDiv3_000391 C(=N/c1ccc2ccccc2c1)\c3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B18 compound treatment 0.236 0.0439 1.27 0.256 0.0611 3.38 3.2852 0.9101 3117654 ChemDiv3_000392 CC1(C)Cc2ccccc2/C(=N/c3nc(cs3)c4ccccc4)/N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B19 compound treatment 0.195 0.00291 0.08 0.199 0.0041 0.23 0.2195 0.9084 1338386 ChemDiv3_000393 CCC1(CC2CC3(O)CC(O)(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B20 compound treatment 0.243 0.0509 1.47 0.243 0.0481 2.66 2.9192 0.9606 1917487 ChemDiv3_000394 CC(/N=C/c1c(O)ccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B21 compound treatment 0.334 0.142 4.09 0.287 0.0921 5.1 6.4953 0.9941 3117655 ChemDiv3_000395 S=C/1OC(=C\C1=C/N2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B22 compound treatment 0.191 -0.00109 -0.03 0.203 0.0081 0.45 0.2945 0.6557 3020477 ChemDiv3_000396 Cc1c(/N=C/2\SCC(=O)N2/N=C\c3ccc(Br)cc3)c(=O)n(c4ccccc4)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B23 mock treatment 0.197 0.00491 0.14 0.198 0.0031 0.17 0.2212 0.9955 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 B24 mock treatment 0.198 0.00591 0.17 0.197 0.0021 0.12 0.2024 0.9825 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C01 compound treatment 0.198 0.00591 0.17 0.19 -0.0049 -0.27 -0.0715 -0.2231 3117656 ChemDiv3_000397 O/N=C\1/C(=O)N(CC(=O)Nc2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C02 compound treatment 0.186 -0.00609 -0.18 0.191 -0.0039 -0.22 -0.2769 -0.9947 1329935 ChemDiv3_000398 O=C1N(CCC2(CC3CC4CC(C3)C2)C4)C(=O)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C03 compound treatment 0.161 -0.0311 -0.9 0.169 -0.0259 -1.43 -1.6471 -0.9744 3020478 ChemDiv3_000399 Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C04 compound treatment 0.199 0.00691 0.2 0.194 -9.03E-4 -0.05 0.1054 0.5136 3117657 ChemDiv3_000400 Cc1cc(C)c2nc(NC(=O)c3ccc(C#N)cc3)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C05 compound treatment 0.188 -0.00409 -0.12 0.198 0.0031 0.17 0.0377 0.1813 1721945 ChemDiv3_000401 Cc1ccc2c(=O)c(coc2c1)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C06 compound treatment 0.186 -0.00609 -0.18 0.193 -0.0019 -0.11 -0.1987 -0.9701 1169311 ChemDiv3_000402 OC(=O)CSC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C07 compound treatment 0.211 0.0189 0.54 0.218 0.0231 1.28 1.289 0.9278 3117658 ChemDiv3_000403 COc1ccc(/C=C/2\CCCC3=C2NC(=S)NC3c4ccc(OC)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C08 compound treatment 0.187 -0.00509 -0.15 0.191 -0.0039 -0.22 -0.2565 -0.9823 1345307 ChemDiv3_000404 Cc1cc2nc(SCCN3CCCC3)[nH]c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C09 compound treatment 0.194 0.00191 0.05 0.203 0.0081 0.45 0.3556 0.7879 3117659 ChemDiv3_000405 Cc1sc(/N=C/c2ccccc2O)c(C#N)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C10 compound treatment 0.193 9.06E-4 0.03 0.192 -0.0029 -0.16 -0.0951 -0.5844 1625198 ChemDiv3_000406 COc1ccc(cc1OC)c2cnn(c2N)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C11 compound treatment 0.172 -0.0201 -0.58 0.181 -0.0139 -0.77 -0.9535 -0.9902 1460903 ChemDiv3_000407 Cc1ccc(NS(=O)(=O)c2cccc(c2)C(=O)Nc3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C12 compound treatment 0.2 0.00791 0.23 0.204 0.0091 0.5 0.517 0.9358 3020479 ChemDiv3_000408 Fc1ccccc1/C=N/c2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C13 compound treatment 0.184 -0.00809 -0.23 0.193 -0.0019 -0.11 -0.2394 -0.9354 1489098 ChemDiv3_000409 CN1C2CCC1CC(C2)OC(=O)CCN3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C14 compound treatment 0.179 -0.0131 -0.38 0.19 -0.0049 -0.27 -0.4587 -0.9869 3117660 ChemDiv3_000410 CC(=O)NC1C(O)C(O)C(CO)OC1OCCOc2ccc(Cl)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C15 compound treatment 0.183 -0.00909 -0.26 0.188 -0.0069 -0.38 -0.4554 -0.9831 3020480 ChemDiv3_000411 Fc1ccccc1/C=C\2/SC(=O)N(CN3CCCCC3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C16 compound treatment 0.233 0.0409 1.18 0.232 0.0371 2.05 2.2851 0.9654 3117661 ChemDiv3_000412 Cc1cs/c(=N\c2ccccc2)/n1CC(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C17 compound treatment 0.186 -0.00609 -0.18 0.196 0.0011 0.06 -0.0813 -0.4374 1338722 ChemDiv3_000413 O=c1oc2ccccc2n1CNc3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C18 compound treatment 0.18 -0.0121 -0.35 0.183 -0.0119 -0.66 -0.7122 -0.9557 3117662 ChemDiv3_000414 CCOc1ccc(cc1)[n+]2c(cn3CCCc32)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C19 compound treatment 0.182 -0.0101 -0.29 0.19 -0.0049 -0.27 -0.3976 -0.9994 3117663 ChemDiv3_000415 CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C20 compound treatment 0.203 0.0109 0.31 0.216 0.0211 1.17 1.0477 0.8667 3020481 ChemDiv3_000416 CC(=C)C(=O)Nc1ccc(O)c(c1)c2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C21 compound treatment 0.179 -0.0131 -0.38 0.187 -0.0079 -0.44 -0.5761 -0.9973 3117664 ChemDiv3_000417 CC(C(=O)c1ccccc1)[n+]2cccc(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C22 compound treatment 0.178 -0.0141 -0.41 0.183 -0.0119 -0.66 -0.7529 -0.973 3020482 ChemDiv3_000418 N/C(=N\O)/C[n+]1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C23 mock treatment 0.177 -0.0151 -0.44 0.188 -0.0069 -0.38 -0.5777 -0.9979 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 C24 mock treatment 0.189 -0.00309 -0.09 0.188 -0.0069 -0.38 -0.3331 -0.8493 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D01 compound treatment 0.197 0.00491 0.14 0.205 0.0101 0.56 0.495 0.859 3117665 ChemDiv3_000419 Brc1ccc(/C=N\C2C3CC4CC(C3)CC2C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D02 compound treatment 0.191 -0.00109 -0.03 0.197 0.0021 0.12 0.0597 0.4969 1642252 ChemDiv3_000420 CC(C(CC(=O)O)C(=O)O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D03 compound treatment 0.245 0.0529 1.52 0.27 0.0751 4.16 4.0163 0.9074 1348263 ChemDiv3_000421 CC(C)Oc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D04 compound treatment 0.199 0.00691 0.2 0.2 0.0051 0.28 0.3402 0.9855 1509351 ChemDiv3_000422 COc1ccc(cc1OC)C(=O)Nc2ccc3C(=O)N(C)C(=O)c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D05 compound treatment 0.198 0.00591 0.17 0.211 0.0161 0.89 0.7501 0.8273 3020483 ChemDiv3_000423 CCN1C(=O)C(=Cc2ccc(cc2)N(C)C)C(=O)N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D06 compound treatment 0.184 -0.00809 -0.23 0.197 0.0021 0.12 -0.0829 -0.3183 3117666 ChemDiv3_000424 CCOC(=O)C1=C(C)NC(=S)NC1c2ccc(o2)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D07 compound treatment 0.221 0.0289 0.83 0.228 0.0331 1.83 1.884 0.9365 1529711 ChemDiv3_000425 Oc1cc2ccccc2cc1C(=O)Nc3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D08 compound treatment 0.152 -0.0401 -1.16 0.161 -0.0339 -1.88 -2.1436 -0.9729 3117667 ChemDiv3_000426 CN(C)c1ccc(cc1)c2cccc([o+]2)c3ccc(cc3)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D09 compound treatment 0.245 0.0529 1.52 0.209 0.0141 0.78 1.6298 0.9515 3020484 ChemDiv3_000427 Nc1nc2ccc(cc2s1)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D10 compound treatment 0.21 0.0179 0.52 0.206 0.0111 0.61 0.7991 0.9963 3117668 ChemDiv3_000428 Cn1c(c(/C=C\2/C(=O)Oc3ccccc3C2=O)c4ccccc14)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D11 compound treatment 0.196 0.00391 0.11 0.195 9.68E-5 0.01 0.0834 0.7399 3020485 ChemDiv3_000429 CCC1SC2=NCN(CN2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D12 compound treatment 0.234 0.0419 1.21 0.236 0.0411 2.27 2.4619 0.9562 1918348 ChemDiv3_000430 COc1ccc(/C=C/2\SC(=S)N(CC(=O)Nc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D13 compound treatment 0.345 0.153 4.41 0.313 0.118 6.53 7.7367 0.9816 3117669 ChemDiv3_000431 CCN1/C(=C\2/SC(=S)NC2=O)/Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D14 compound treatment 0.208 0.0159 0.46 0.214 0.0191 1.06 1.0713 0.9301 1556840 ChemDiv3_000432 Cc1ccc(NC(=S)NC(=O)C2(CC3CC4C2)CC(C3)CC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D15 compound treatment 0.194 0.00191 0.05 0.209 0.0141 0.78 0.5904 0.755 1257795 ChemDiv3_000433 O=C1CSC(N1CCc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D16 compound treatment 0.196 0.00391 0.11 0.21 0.0151 0.84 0.6703 0.7952 3020486 ChemDiv3_000434 C[n+]1cc(ccc1/C=N/O)C(=O)NCCC[N+]2(C)CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D17 compound treatment 0.225 0.0329 0.95 0.227 0.0321 1.78 1.9264 0.9568 1486295 ChemDiv3_000435 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5cccnc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D18 compound treatment 0.187 -0.00509 -0.15 0.193 -0.0019 -0.11 -0.1783 -0.9867 3117670 ChemDiv3_000436 Cc1cc2CC(C)(C)N/C(=N\c3ccccc3)/c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D19 compound treatment 0.185 -0.00709 -0.2 0.195 9.68E-5 0.01 -0.1408 -0.6884 1377733 ChemDiv3_000437 OC(=O)C1(CC2CC3C1)CC(C2)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D20 compound treatment 0.181 -0.0111 -0.32 0.185 -0.0099 -0.55 -0.6136 -0.9671 1712241 ChemDiv3_000438 CCOc1ccc(Nc2nc3cc(C)ccc3cc2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D21 compound treatment 0.25 0.0579 1.67 0.215 0.0201 1.11 1.9664 0.9805 3020487 ChemDiv3_000439 N/C=C/1\C=C(OC1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D22 compound treatment 0.194 0.00191 0.05 0.203 0.0081 0.45 0.3556 0.7879 3117671 ChemDiv3_000440 Cc1cccc(Nc2nc3ccccn3c(=O)c2/C=N/c4cccc(C)c4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D23 mock treatment 0.186 -0.00609 -0.18 0.2 0.0051 0.28 0.0752 0.2264 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 D24 mock treatment 0.185 -0.00709 -0.2 0.199 0.0041 0.23 0.0157 0.0515 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E01 compound treatment 0.235 0.0429 1.24 0.234 0.0391 2.16 2.4041 0.9648 3020488 ChemDiv3_000441 O=C/1NC(=S)N\C1=C/c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E02 compound treatment 0.2 0.00791 0.23 0.197 0.0021 0.12 0.2432 0.951 1159657 ChemDiv3_000442 CC1SC(=NC1(O)C2(CC3CC4CC(C3)C2)C4)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E03 compound treatment 0.233 0.0409 1.18 0.217 0.0221 1.22 1.6982 0.9998 1407431 ChemDiv3_000443 Cc1ccc(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E04 compound treatment 0.195 0.00291 0.08 0.197 0.0021 0.12 0.1413 0.9872 1509204 ChemDiv3_000444 COC(=O)C(C)Nc1cccc(Br)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E05 compound treatment 0.246 0.0539 1.55 0.247 0.0521 2.88 3.1369 0.9579 3117672 ChemDiv3_000445 O=C(/C=C/c1ccco1)/C=C/c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E06 compound treatment 0.197 0.00491 0.14 0.196 0.0011 0.06 0.1429 0.9287 1168228 ChemDiv3_000446 CNC1(CC2CC3CC(S)(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E07 compound treatment 0.241 0.0489 1.41 0.229 0.0341 1.89 2.3307 0.9897 3117673 ChemDiv3_000447 OC(=O)CCC(=O)N1N=C/2C(CCC\C2=C/c3ccc(F)cc3)C1c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E08 compound treatment 0.232 0.0399 1.15 0.237 0.0421 2.33 2.4603 0.9471 1139169 ChemDiv3_000448 C1CCN(CC1)Sc2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E09 compound treatment 0.203 0.0109 0.31 0.211 0.0161 0.89 0.852 0.9021 1916119 ChemDiv3_000449 Brc1ccc(cc1)C(=O)COC(=O)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E10 compound treatment 0.208 0.0159 0.46 0.214 0.0191 1.06 1.0713 0.9301 3020489 ChemDiv3_000450 Oc1ccc(Br)cc1/C=N/c2cc3OCCOc3cc2Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E11 compound treatment 0.204 0.0119 0.34 0.207 0.0121 0.67 0.7159 0.9518 3117674 ChemDiv3_000451 NC(=S)NC(=O)/C=C/c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E12 compound treatment 0.2 0.00791 0.23 0.195 9.68E-5 0.01 0.1649 0.7235 3020490 ChemDiv3_000452 Fc1ccc(/N=C/c2ccccc2F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E13 compound treatment 0.202 0.00991 0.29 0.195 9.68E-5 0.01 0.2057 0.7202 1516214 ChemDiv3_000453 CN(Cc1ccccc1)C(=O)CN2CCCC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E14 compound treatment 0.195 0.00291 0.08 0.201 0.0061 0.34 0.2978 0.8567 1022614 ChemDiv3_000454 OCCNC(=O)COc1ccc(Cl)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E15 compound treatment 0.22 0.0279 0.8 0.226 0.0311 1.72 1.7854 0.94 3117675 ChemDiv3_000455 Cc1ccc(cc1)c2cs/c(=N/C(=O)Nc3ccccc3)/[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E16 compound treatment 0.193 9.06E-4 0.03 0.208 0.0131 0.72 0.5309 0.7321 3020491 ChemDiv3_000456 Clc1ccc(cc1Cl)c2cnc3CCCn23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E17 compound treatment 0.195 0.00291 0.08 0.207 0.0121 0.67 0.5325 0.7894 3117676 ChemDiv3_000457 CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E18 compound treatment 0.2 0.00791 0.23 0.201 0.0061 0.34 0.3997 0.9818 1523604 ChemDiv3_000458 CC(C)C1CCC(C)CC1OCC(O)C[N+]2(C)CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E19 compound treatment 0.287 0.0949 2.74 0.285 0.0901 4.99 5.4592 0.9601 3020492 ChemDiv3_000459 O=C(/C=C\1/Nc2ccccc2NC1=O)c3cccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E20 compound treatment 0.214 0.0219 0.63 0.217 0.0221 1.22 1.311 0.9527 3117677 ChemDiv3_000460 c1ccc2[nH]c(nc2c1)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E21 compound treatment 0.206 0.0139 0.4 0.21 0.0151 0.84 0.8741 0.9434 3020493 ChemDiv3_000461 O=C1N(C(=O)C(=Cc2ccccc2)C(=O)N1c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E22 compound treatment 0.191 -0.00109 -0.03 0.191 -0.0039 -0.22 -0.175 -0.8018 1013141 ChemDiv3_000462 C[n+]1cccc(c1)C(=O)NO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E23 mock treatment 0.188 -0.00409 -0.12 0.199 0.0041 0.23 0.0768 0.3007 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 E24 mock treatment 0.198 0.00591 0.17 0.193 -0.0019 -0.11 0.0459 0.2294 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F01 compound treatment 0.216 0.0239 0.69 0.218 0.0231 1.28 1.3909 0.958 1512742 ChemDiv3_000463 CN(C)CCNC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F02 compound treatment 0.223 0.0309 0.89 0.223 0.0281 1.55 1.7291 0.9651 1734477 ChemDiv3_000464 O=c1n(Cc2ccccc2)c3ccccc3n1Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F03 compound treatment 0.21 0.0179 0.52 0.208 0.0131 0.72 0.8773 0.9862 3117678 ChemDiv3_000465 CCN(CC)C(=S)Sc1ncnc2sc3CCCCc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F04 compound treatment 0.204 0.0119 0.34 0.21 0.0151 0.84 0.8333 0.9228 3020494 ChemDiv3_000466 COC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c3ccccc3F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F05 compound treatment 0.164 -0.0281 -0.81 0.182 -0.0129 -0.71 -1.0774 -0.998 3020545 ChemDiv3_000467 C=CCN1C(=O)NC(=O)/C(=C/c2ccco2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F06 compound treatment 0.205 0.0129 0.37 0.216 0.0211 1.17 1.0884 0.8884 1529101 ChemDiv3_000468 Clc1ccc(NC(NC(=O)c2ccccc2)C(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F07 compound treatment 0.189 -0.00309 -0.09 0.184 -0.0109 -0.6 -0.4896 -0.8029 1408295 ChemDiv3_000469 Clc1ccc(OCC(=O)CC(=O)c2ccc(Cl)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F08 compound treatment 0.198 0.00591 0.17 0.209 0.0141 0.78 0.6719 0.8416 1428920 ChemDiv3_000470 Cc1cc(C)c(OCC(O)CNC(C)(C)C)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F09 compound treatment 0.181 -0.0111 -0.32 0.164 -0.0309 -1.71 -1.4352 -0.825 1291361 ChemDiv3_000471 Nc1ccc(cc1)C(=O)OCc2nc3cc4ccccc4cc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F10 compound treatment 0.203 0.0109 0.31 0.224 0.0291 1.61 1.3607 0.8295 1234670 ChemDiv3_000472 CCOC(=O)c1oc2ccccc2c1CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F11 compound treatment 0.19 -0.00209 -0.06 0.182 -0.0129 -0.71 -0.5475 -0.7642 1627155 ChemDiv3_000473 CN1C(=O)C(O)N(C1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F12 compound treatment 0.22 0.0279 0.8 0.28 0.0851 4.71 3.8981 0.8161 3020546 ChemDiv3_000474 COc1ccc(/C=C/2\SC(=S)N(CCCC(=O)O)C2=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F13 compound treatment 0.206 0.0139 0.4 0.202 0.0071 0.39 0.5611 0.9999 3117679 ChemDiv3_000475 CCN1/C(=C\2/SC(=S)N(CC=C)C2=O)/Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F14 compound treatment 0.199 0.00691 0.2 0.208 0.0131 0.72 0.6532 0.8692 3117681 ChemDiv3_000476 Cc1ccc(cc1)C2(CC3CC4CC(C3)(C2)C(=O)NC5=NCCS5)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F15 compound treatment 0.2 0.00791 0.23 0.204 0.0091 0.5 0.517 0.9358 1673178 ChemDiv3_000477 COc1cc(cc(OC)c1OC)C2SC(C)C(=O)N2CCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F16 compound treatment 0.207 0.0149 0.43 0.21 0.0151 0.84 0.8944 0.9522 3117682 ChemDiv3_000478 COC(=O)/C=C/S(=O)(=O)c1ccc(NC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F17 compound treatment 0.206 0.0139 0.4 0.234 0.0391 2.16 1.813 0.8241 1500308 ChemDiv3_000479 Cc1ccc2c(=O)cc(oc2c1)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F18 compound treatment 0.177 -0.0151 -0.44 0.182 -0.0129 -0.71 -0.8124 -0.9718 3020547 ChemDiv3_000480 CC(=C1C(=NN(C1=O)c2ccccc2)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F19 compound treatment 0.189 -0.00309 -0.09 0.201 0.0061 0.34 0.1755 0.5029 1047176 ChemDiv3_000481 CCOC(=O)c1cc[nH]c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F20 compound treatment 0.225 0.0329 0.95 0.234 0.0391 2.16 2.2003 0.9315 3117683 ChemDiv3_000482 O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c4ccccc24)C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F21 compound treatment 0.207 0.0149 0.43 0.21 0.0151 0.84 0.8944 0.9522 3020548 ChemDiv3_000483 c1cc2cc(oc2s1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F22 compound treatment 0.199 0.00691 0.2 0.208 0.0131 0.72 0.6532 0.8692 1488230 ChemDiv3_000484 COc1ccc(NC(=O)c2cc3cc(OC)ccc3oc2=N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F23 mock treatment 0.191 -0.00109 -0.03 0.191 -0.0039 -0.22 -0.175 -0.8018 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 F24 mock treatment 0.195 0.00291 0.08 0.199 0.0041 0.23 0.2195 0.9084 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G01 compound treatment 0.19 -0.00209 -0.06 0.17 -0.0249 -1.38 -1.017 -0.7374 1360606 ChemDiv3_000485 CC(C)C(=O)Oc1cc(OC(=O)C(C)C)c2ccccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G02 compound treatment 0.197 0.00491 0.14 0.201 0.0061 0.34 0.3385 0.9255 1922577 ChemDiv3_000486 Cc1[nH]c(=S)[nH]c1C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G03 compound treatment 0.211 0.0189 0.54 0.219 0.0241 1.33 1.3281 0.9221 1463550 ChemDiv3_000487 Fc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G04 compound treatment 0.198 0.00591 0.17 0.198 0.0031 0.17 0.2415 1.0 3020549 ChemDiv3_000488 COc1ccc(/C=C\2/SC(=S)N(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G05 compound treatment 0.191 -0.00109 -0.03 0.198 0.0031 0.17 0.0989 0.5675 3117684 ChemDiv3_000489 O=C/1/C(=C/c2ccccn2)/CC\C1=C/c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G06 compound treatment 0.187 -0.00509 -0.15 0.198 0.0031 0.17 0.0173 0.0769 1021484 ChemDiv3_000490 O=C1CSC(N1Cc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G07 compound treatment 0.201 0.00891 0.26 0.203 0.0081 0.45 0.4983 0.9651 1308794 ChemDiv3_000491 Nc1ncc(s1)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G08 compound treatment 0.192 -9.38E-5 0.0 0.194 -9.03E-4 -0.05 -0.0372 -0.7443 1604550 ChemDiv3_000492 CCN1CCCC1CNC(=O)c2cc(NC(=O)C)c(cc2OC)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G09 compound treatment 0.198 0.00591 0.17 0.201 0.0061 0.34 0.3589 0.9498 3020550 ChemDiv3_000493 Cn/1cccc\c1=N\c2cccc[n+]2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G10 compound treatment 0.206 0.0139 0.4 0.213 0.0181 1.0 0.9914 0.9192 3020551 ChemDiv3_000494 Cc1ccc(/C=N/c2cccc(Cl)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G11 compound treatment 0.199 0.00691 0.2 0.193 -0.0019 -0.11 0.0663 0.2944 1452502 ChemDiv3_000495 Cc1cc(Nc2ccc(Cl)cc2)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G12 compound treatment 0.159 -0.0331 -0.95 0.152 -0.0429 -2.37 -2.353 -0.9198 1609352 ChemDiv3_000496 Nc1ccc2[nH]c(nc2c1)c3ccccc3c4nc5cc(N)ccc5[nH]4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G13 compound treatment 0.201 0.00891 0.26 0.198 0.0031 0.17 0.3027 0.9807 3117685 ChemDiv3_000497 Cc1ccc(NS(=O)(=O)c2cc(ccc2Br)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G14 compound treatment 0.2 0.00791 0.23 0.201 0.0061 0.34 0.3997 0.9818 1253750 ChemDiv3_000498 COc1ccc(cc1)N(C2SC(=O)N(C2=O)c3ccccc3)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G15 compound treatment 0.187 -0.00509 -0.15 0.193 -0.0019 -0.11 -0.1783 -0.9867 3020552 ChemDiv3_000499 Cc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G16 compound treatment 0.192 -9.38E-5 0.0 0.192 -0.0029 -0.16 -0.1155 -0.7189 3117686 ChemDiv3_000500 CCOc1ccc(cc1)[n+]2c(cn3CCCCCc32)c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G17 compound treatment 0.226 0.0339 0.98 0.242 0.0471 2.61 2.5336 0.9104 1162912 ChemDiv3_000501 CCc1ccc(cc1)c2nc3ccccc3c(=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G18 compound treatment 0.191 -0.00109 -0.03 0.197 0.0021 0.12 0.0597 0.4969 1671355 ChemDiv3_000502 O=C(Oc1ccc2cc(OC(=O)c3ccccc3)ccc2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G19 compound treatment 0.195 0.00291 0.08 0.207 0.0121 0.67 0.5325 0.7894 1168078 ChemDiv3_000503 COC(=O)C1=C(C)NC(=O)NC1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G20 compound treatment 0.191 -0.00109 -0.03 0.203 0.0081 0.45 0.2945 0.6557 1591511 ChemDiv3_000504 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G21 compound treatment 0.252 0.0599 1.73 0.25 0.0551 3.05 3.3765 0.9638 1660119 ChemDiv3_000505 CCOC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G22 compound treatment 0.206 0.0139 0.4 0.215 0.0201 1.11 1.0697 0.905 1447109 ChemDiv3_000506 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G23 mock treatment 0.182 -0.0101 -0.29 0.192 -0.0029 -0.16 -0.3193 -0.9608 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 G24 mock treatment 0.196 0.00391 0.11 0.192 -0.0029 -0.16 -0.034 -0.1732 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H01 compound treatment 0.205 0.0129 0.37 0.203 0.0081 0.45 0.5798 0.9957 1421806 ChemDiv3_000507 Nc1sc(c(Cc2ccccc2)c1C(=O)O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H02 compound treatment 0.193 9.06E-4 0.03 0.197 0.0021 0.12 0.1005 0.8452 3020553 ChemDiv3_000508 Cc1ccc2n(CC=C)c(=O)n(CC=C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H03 compound treatment 0.191 -0.00109 -0.03 0.189 -0.0059 -0.33 -0.2532 -0.7718 3117687 ChemDiv3_000509 Clc1ccccc1/C=C/C=N/c2ccc(cc2)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H04 compound treatment 0.195 0.00291 0.08 0.194 -9.03E-4 -0.05 0.0239 0.245 1282292 ChemDiv3_000510 CC(C)CNP(=O)(OC1CC(C)CCC1C(C)C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H05 compound treatment 0.193 9.06E-4 0.03 0.192 -0.0029 -0.16 -0.0951 -0.5844 3020554 ChemDiv3_000511 CN1C(=O)N(C)C(=O)C(=CNC2(CC3CC4CC(C3)C2)C4)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H06 compound treatment 0.198 0.00591 0.17 0.202 0.0071 0.39 0.398 0.93 1916294 ChemDiv3_000512 O=C(NC(Sc1ncccn1)C(=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H07 compound treatment 0.195 0.00291 0.08 0.197 0.0021 0.12 0.1413 0.9872 1433778 ChemDiv3_000513 OC(=O)CSc1nc2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H08 compound treatment 0.195 0.00291 0.08 0.206 0.0111 0.61 0.4934 0.7962 1920143 ChemDiv3_000514 Sc1n[n+]2c(cc(nc2s1)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H09 compound treatment 0.188 -0.00409 -0.12 0.192 -0.0029 -0.16 -0.197 -0.9885 3020555 ChemDiv3_000515 Nc1cc(N)cc(c1)C(=O)OCN2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H10 compound treatment 0.193 9.06E-4 0.03 0.199 0.0041 0.23 0.1788 0.7834 3117688 ChemDiv3_000516 O=C(NCc1ccccc1)/C(=C\c2ccccc2)/NC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H11 compound treatment 0.187 -0.00509 -0.15 0.19 -0.0049 -0.27 -0.2956 -0.9584 3117689 ChemDiv3_000517 CCN1/C(=C\2/N(C(=S)N(C)C2=O)c3ccccc3)/C=Cc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H12 compound treatment 0.19 -0.00209 -0.06 0.198 0.0031 0.17 0.0785 0.432 1591023 ChemDiv3_000518 CC(=O)Nc1ccc(NS(=O)(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H13 compound treatment 0.199 0.00691 0.2 0.201 0.0061 0.34 0.3793 0.9683 3020556 ChemDiv3_000519 CC/C(=C\c1sc2ccc(OC)cc2[n+]1CC)/SCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H14 compound treatment 0.189 -0.00309 -0.09 0.175 -0.0199 -1.1 -0.8417 -0.7619 1680898 ChemDiv3_000520 S=C(NC1CCCCC1)C2(CC3CC4CC(C3)CC2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H15 compound treatment 0.223 0.0309 0.89 0.205 0.0101 0.56 1.0249 0.9747 1183680 ChemDiv3_000521 Clc1ccccc1NC(=O)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H16 compound treatment 0.188 -0.00409 -0.12 0.195 9.68E-5 0.01 -0.0796 -0.6743 1868581 ChemDiv3_000522 Nc1cc(=O)[nH]c(SCC=C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H17 compound treatment 0.224 0.0319 0.92 0.2 0.0051 0.28 0.8497 0.8833 1530765 ChemDiv3_000523 CC(C)(O)C1(CC2CC3C1)CC(C2)(C3)C(C)(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H18 compound treatment 0.197 0.00491 0.14 0.185 -0.0099 -0.55 -0.2875 -0.508 1142850 ChemDiv3_000524 CC1(C)CC(C)(O)P(=O)(O1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H19 compound treatment 0.209 0.0169 0.49 0.194 -9.03E-4 -0.05 0.3092 0.6313 1258965 ChemDiv3_000525 COC(OC)(C(=O)c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H20 compound treatment 0.213 0.0209 0.6 0.203 0.0081 0.45 0.7429 0.9893 1712075 ChemDiv3_000526 Nc1ccc(cc1)C(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H21 compound treatment 0.218 0.0259 0.75 0.211 0.0161 0.89 1.1578 0.9962 3020557 ChemDiv3_000527 CC(C)(C)N/C=C\1/C=C(SC1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H22 compound treatment 0.187 -0.00509 -0.15 0.189 -0.0059 -0.33 -0.3348 -0.9348 1374190 ChemDiv3_000528 COc1ccc(CC(CC(=O)O)C(=O)Nc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H23 mock treatment 0.194 0.00191 0.05 0.19 -0.0049 -0.27 -0.153 -0.5527 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 H24 mock treatment 0.191 -0.00109 -0.03 0.188 -0.0069 -0.38 -0.2924 -0.7629 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I01 compound treatment 0.217 0.0249 0.72 0.222 0.0271 1.5 1.5677 0.9431 1677573 ChemDiv3_000529 CN1C(=O)c2ccc(NC(=O)c3cccc4ccccc34)cc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I02 compound treatment 0.224 0.0319 0.92 0.217 0.0221 1.22 1.5148 0.9901 1561089 ChemDiv3_000530 C1C2CC3CC1CC(C2)(C3)c4coc(n4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I03 compound treatment 0.248 0.0559 1.61 0.201 0.0061 0.34 1.3779 0.837 1284188 ChemDiv3_000531 CN(C)c1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I04 compound treatment 0.255 0.0629 1.81 0.225 0.0301 1.67 2.4596 0.9991 3020558 ChemDiv3_000532 O=C/1N(CNc2ccccc2)C(=S)S\C1=C\c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I05 compound treatment 0.219 0.0269 0.78 0.233 0.0381 2.11 2.0389 0.9078 3117690 ChemDiv3_000533 O=C/1/C(=C/c2cc3ccccc3o2)/CC\C1=C/c4cc5ccccc5o4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I06 compound treatment 0.195 0.00291 0.08 0.204 0.0091 0.5 0.4151 0.8136 1740048 ChemDiv3_000534 Cc1ccc(cc1C)C2(CC3CC4CC(CN)(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I07 compound treatment 0.213 0.0209 0.6 0.228 0.0331 1.83 1.721 0.8927 3117691 ChemDiv3_000535 CC(C)C1CCC(C)/C(=C\c2ccc(N)cc2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I08 compound treatment 0.206 0.0139 0.4 0.199 0.0041 0.23 0.4437 0.9636 3020559 ChemDiv3_000536 Cc1cccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I09 compound treatment 0.196 0.00391 0.11 0.204 0.0091 0.5 0.4355 0.8444 3117692 ChemDiv3_000537 Cn1c(c2ccc3ccccc3n2)[n+](C)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I10 compound treatment 0.206 0.0139 0.4 0.213 0.0181 1.0 0.9914 0.9192 3020560 ChemDiv3_000538 Cc1ccc(/C=N/c2cccc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I11 compound treatment 0.202 0.00991 0.29 0.205 0.0101 0.56 0.5969 0.9514 3117694 ChemDiv3_000539 CC(C)c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)c(Cl)c2)c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I12 compound treatment 0.26 0.0679 1.96 0.254 0.0591 3.27 3.6961 0.9699 1294664 ChemDiv3_000540 O=S(=O)(N1CCCc2ccccc12)c3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I13 compound treatment 0.2 0.00791 0.23 0.197 0.0021 0.12 0.2432 0.951 3020561 ChemDiv3_000541 CCOc1c(NC(=O)c2ccc(N)cc2)cc(NC(=O)c3ccc(N)cc3)cc1C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I14 compound treatment 0.203 0.0109 0.31 0.198 0.0031 0.17 0.3434 0.9593 1029333 ChemDiv3_000542 COc1ccc(cc1)S(=O)(=O)c2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I15 compound treatment 0.279 0.0869 2.5 0.243 0.0481 2.66 3.6529 0.9995 3117695 ChemDiv3_000543 Cc1ccc(cc1)N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c4cccc(Cl)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I16 compound treatment 0.199 0.00691 0.2 0.193 -0.0019 -0.11 0.0663 0.2944 3020562 ChemDiv3_000544 COc1ccc(cc1)C(=O)C[n+]2cc(c3ccc(OC)cc3)n4CCCCCc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I17 compound treatment 0.219 0.0269 0.78 0.222 0.0271 1.5 1.6085 0.9529 1434553 ChemDiv3_000545 CCc1ccc(cc1)C(=O)Nc2ccc(Br)cn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I18 compound treatment 0.162 -0.0301 -0.87 0.165 -0.0299 -1.65 -1.7833 -0.9546 3117696 ChemDiv3_000546 OC1=C(C(N(C1=O)c2ccccc2)c3ccccc3)C(=O)/C=C/c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I19 compound treatment 0.188 -0.00409 -0.12 0.198 0.0031 0.17 0.0377 0.1813 1267294 ChemDiv3_000547 COc1ccc(cc1)N(CN2C(=O)c3ccccc3C2=O)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I20 compound treatment 0.257 0.0649 1.87 0.255 0.0601 3.33 3.6741 0.963 1626144 ChemDiv3_000548 CC(C)C1CCC(=C(Cc2ccc(OC(=O)c3ccccc3)cc2)C1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I21 compound treatment 0.205 0.0129 0.37 0.197 0.0021 0.12 0.3451 0.8856 3020563 ChemDiv3_000549 Cc1sc(NC(=O)/C=C/C(=O)O)c(C#N)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I22 compound treatment 0.198 0.00591 0.17 0.206 0.0111 0.61 0.5545 0.8703 1738105 ChemDiv3_000550 CNC(=O)C1OC(C)(OC1C(=O)NC)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I23 mock treatment 0.198 0.00591 0.17 0.191 -0.0039 -0.22 -0.0323 -0.1176 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 I24 mock treatment 0.191 -0.00109 -0.03 0.202 0.0071 0.39 0.2554 0.6483 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J01 compound treatment 0.22 0.0279 0.8 0.193 -0.0019 -0.11 0.4943 0.6093 3020564 ChemDiv3_000551 COc1ccccc1NC(=O)c2c(/N=C/c3c(O)ccc4ccccc34)cnn2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J02 compound treatment 0.179 -0.0131 -0.38 0.183 -0.0119 -0.66 -0.7326 -0.9651 3117697 ChemDiv3_000552 FC(F)(F)c1nc2cc(Cl)ccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J03 compound treatment 0.191 -0.00109 -0.03 0.185 -0.0099 -0.55 -0.4097 -0.7466 1921072 ChemDiv3_000553 Clc1cccc(/C=N/c2ccc(cc2)N3CCOCC3)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J04 compound treatment 0.195 0.00291 0.08 0.196 0.0011 0.06 0.1021 0.9875 1215794 ChemDiv3_000554 Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J05 compound treatment 0.202 0.00991 0.29 0.199 0.0041 0.23 0.3622 0.9935 3020627 ChemDiv3_000555 CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J06 compound treatment 0.192 -9.38E-5 0.0 0.194 -9.03E-4 -0.05 -0.0372 -0.7443 1612444 ChemDiv3_000556 O=C(NCn1ccc(=O)[nH]c1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J07 compound treatment 0.197 0.00491 0.14 0.195 9.68E-5 0.01 0.1038 0.7334 1318279 ChemDiv3_000557 S=C(N1CCOCC1)c2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J08 compound treatment 0.192 -9.38E-5 0.0 0.189 -0.0059 -0.33 -0.2329 -0.7129 1916211 ChemDiv3_000558 CC(=O)N[N+]1=C(N)c2ccccc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J09 compound treatment 0.199 0.00691 0.2 0.2 0.0051 0.28 0.3402 0.9855 3020628 ChemDiv3_000559 Cc1c(/C=C/2\SC(=NC2=O)c3ccccc3)c(=O)n(c4ccccc4)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J10 compound treatment 0.185 -0.00709 -0.2 0.193 -0.0019 -0.11 -0.219 -0.9524 1181384 ChemDiv3_000560 CCN(CC)Cn1c(=S)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J11 compound treatment 0.202 0.00991 0.29 0.204 0.0091 0.5 0.5578 0.9639 1918939 ChemDiv3_000561 CCn1c(C)nc2cc(ccc12)S(=O)(=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J12 compound treatment 0.184 -0.00809 -0.23 0.193 -0.0019 -0.11 -0.2394 -0.9354 1013703 ChemDiv3_000562 OC(=O)CNc1ccc(cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J13 compound treatment 0.183 -0.00909 -0.26 0.191 -0.0039 -0.22 -0.338 -0.9954 3117698 ChemDiv3_000563 COc1ccc2cc(C(=O)NC(=O)C)/c(=N/c3ccccc3)/oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J14 compound treatment 0.176 -0.0161 -0.46 0.178 -0.0169 -0.94 -0.9893 -0.9477 1005380 ChemDiv3_000564 O=C(Oc1cccc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J15 compound treatment 0.196 0.00391 0.11 0.198 0.0031 0.17 0.2008 0.9793 1320959 ChemDiv3_000565 Cc1ccccc1NC(=O)CN2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J16 compound treatment 0.187 -0.00509 -0.15 0.19 -0.0049 -0.27 -0.2956 -0.9584 3117699 ChemDiv3_000566 Cc1cccc(/C=N/c2ccc(cc2)c3nc4cc(C)c(C)cc4o3)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J17 compound treatment 0.189 -0.00309 -0.09 0.19 -0.0049 -0.27 -0.2549 -0.8925 1212050 ChemDiv3_000567 OC1(C2CC3CC(C2)CC1C3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J18 compound treatment 0.187 -0.00509 -0.15 0.186 -0.0089 -0.49 -0.4521 -0.8796 1521008 ChemDiv3_000568 CCN(CC)P1(=O)OC(C)(C)CC1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J19 compound treatment 0.188 -0.00409 -0.12 0.193 -0.0019 -0.11 -0.1579 -0.9984 1778430 ChemDiv3_000569 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J20 compound treatment 0.194 0.00191 0.05 0.192 -0.0029 -0.16 -0.0747 -0.4402 1147350 ChemDiv3_000570 Clc1cccc(NCN2C(=O)CCC2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J21 compound treatment 0.224 0.0319 0.92 0.238 0.0431 2.38 2.3364 0.9142 3020629 ChemDiv3_000571 CN(C)/C=C\1/C=C(SC1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J22 compound treatment 0.225 0.0329 0.95 0.234 0.0391 2.16 2.2003 0.9315 3117701 ChemDiv3_000572 CC(CC(=O)Nc1ccccc1I)Cc2cc(C)cc(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J23 mock treatment 0.185 -0.00709 -0.2 0.182 -0.0129 -0.71 -0.6494 -0.8745 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 J24 mock treatment 0.195 0.00291 0.08 0.197 0.0021 0.12 0.1413 0.9872 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K01 compound treatment 0.216 0.0239 0.69 0.201 0.0061 0.34 0.7258 0.946 3020630 ChemDiv3_000573 Brc1ccc(/C=N/c2nnc(NC(=O)/C=C/c3ccccc3)s2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K02 compound treatment 0.246 0.0539 1.55 0.211 0.0161 0.89 1.7284 0.9651 1679209 ChemDiv3_000574 O=C(CSC#N)C1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K03 compound treatment 0.213 0.0209 0.6 0.207 0.0121 0.67 0.8994 0.9986 1307245 ChemDiv3_000575 CCN(CC)c1ccc(cc1)C2C3=C(CC(C)(C)CC3=O)OC4=C2C(=O)CC(C)(C)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K04 compound treatment 0.222 0.0299 0.86 0.182 -0.0129 -0.71 0.1047 0.0935 3020631 ChemDiv3_000576 FC(F)(F)C(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K05 compound treatment 0.195 0.00291 0.08 0.206 0.0111 0.61 0.4934 0.7962 3117702 ChemDiv3_000577 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2/N=C/c3ccccc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K06 compound treatment 0.197 0.00491 0.14 0.2 0.0051 0.28 0.2994 0.949 3020632 ChemDiv3_000578 CC(=C)C(=O)Nc1ccc2C(=O)NC(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K07 compound treatment 0.123 -0.0691 -1.99 0.184 -0.0109 -0.6 -1.8348 -0.8817 3117703 ChemDiv3_000579 CC(C)C1CCC(C)/C(=C\c2ccc(cc2)N(C)C)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K08 compound treatment 0.203 0.0109 0.31 0.202 0.0071 0.39 0.4999 0.9939 3020633 ChemDiv3_000580 COc1ccc(/C=C/2\Cc3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K09 compound treatment 0.185 -0.00709 -0.2 0.181 -0.0139 -0.77 -0.6885 -0.865 3020634 ChemDiv3_000581 C[n+]1cc(cc2ccccc12)c3ccc4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K10 compound treatment 0.205 0.0129 0.37 0.202 0.0071 0.39 0.5407 0.9996 3117704 ChemDiv3_000582 CC(=O)Nc1ccc(/N=C/c2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K11 compound treatment 0.187 -0.00509 -0.15 0.195 9.68E-5 0.01 -0.1 -0.6809 1317973 ChemDiv3_000583 CC(=O)NS(=O)(=O)c1ccc(Br)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K12 compound treatment 0.192 -9.38E-5 0.0 0.197 0.0021 0.12 0.0801 0.6905 1685696 ChemDiv3_000584 COCc1cc(C)nc(N2CCOCC2)c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K13 compound treatment 0.157 -0.0351 -1.01 0.165 -0.0299 -1.65 -1.8852 -0.9721 1680270 ChemDiv3_000585 CCCCN1CCN(CC1)c2nc(c3ccccc3)c4cc(C)ccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K14 compound treatment 0.179 -0.0131 -0.38 0.182 -0.0129 -0.71 -0.7717 -0.9556 3020635 ChemDiv3_000586 COC(=O)Oc1cc2oc(=O)sc2cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K15 compound treatment 0.2 0.00791 0.23 0.205 0.0101 0.56 0.5562 0.9218 3117705 ChemDiv3_000587 COc1ccc(cc1)C(=O)N(CCCCN2C(=O)c3ccccc3C2=O)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K16 compound treatment 0.201 0.00891 0.26 0.196 0.0011 0.06 0.2244 0.8508 1915086 ChemDiv3_000588 OCCNC(=S)Nc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K17 compound treatment 0.189 -0.00309 -0.09 0.195 9.68E-5 0.01 -0.0593 -0.6635 3020636 ChemDiv3_000589 CCc1ccc(cc1)C(=O)Nc2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K18 compound treatment 0.194 0.00191 0.05 0.197 0.0021 0.12 0.1209 0.9417 1362496 ChemDiv3_000590 O=C(Nn1cnc2ccccc2c1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K19 compound treatment 0.19 -0.00209 -0.06 0.192 -0.0029 -0.16 -0.1563 -0.9106 3117706 ChemDiv3_000591 NC(=O)C[n+]1cccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K20 compound treatment 0.198 0.00591 0.17 0.206 0.0111 0.61 0.5545 0.8703 3117707 ChemDiv3_000592 C/C(=N\N)/c1c(c2ccccc2)c3cc(Br)ccc3[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K21 compound treatment 0.192 -9.38E-5 0.0 0.187 -0.0079 -0.44 -0.3111 -0.7115 1318329 ChemDiv3_000593 OCC1(CC2CC3C1)CC(CO)(C2)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K22 compound treatment 0.185 -0.00709 -0.2 0.197 0.0021 0.12 -0.0625 -0.266 1110839 ChemDiv3_000594 OC(=O)c1ccccc1C(=O)OCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K23 mock treatment 0.186 -0.00609 -0.18 0.185 -0.0099 -0.55 -0.5116 -0.8892 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 K24 mock treatment 0.192 -9.38E-5 0.0 0.205 0.0101 0.56 0.3931 0.7037 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L01 compound treatment 0.196 0.00391 0.11 0.191 -0.0039 -0.22 -0.0731 -0.3001 1272387 ChemDiv3_000595 CC(=O)Nc1ccc(NC(=O)c2ccnn2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L02 compound treatment 0.193 9.06E-4 0.03 0.2 0.0051 0.28 0.2179 0.7693 3020637 ChemDiv3_000596 C(Sc1nnc(o1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L03 compound treatment 0.207 0.0149 0.43 0.202 0.0071 0.39 0.5815 0.999 3117708 ChemDiv3_000597 COC(=O)c1ccc(/C=N/c2ccc3oc(nc3c2)c4cccc(OC)c4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L04 compound treatment 0.206 0.0139 0.4 0.203 0.0081 0.45 0.6002 0.9985 3020638 ChemDiv3_000598 Cc1csc2nc(CSc3ccc(Cl)cc3)c(Br)n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L05 compound treatment 0.196 0.00391 0.11 0.203 0.0081 0.45 0.3964 0.8581 3117709 ChemDiv3_000599 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(cc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L06 compound treatment 0.269 0.0769 2.22 0.268 0.0731 4.04 4.4272 0.9599 3020639 ChemDiv3_000600 S=c1cc[nH]c(=S)n1c2nc(sc2c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L07 compound treatment 0.198 0.00591 0.17 0.197 0.0021 0.12 0.2024 0.9825 3117710 ChemDiv3_000601 CC(=O)N1CCc2cc(/N=C/c3ccc(Cl)cc3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L08 compound treatment 0.189 -0.00309 -0.09 0.192 -0.0029 -0.16 -0.1766 -0.9614 3020640 ChemDiv3_000602 Cc1nc2ccc(/N=C/c3ccc(Br)cc3)cc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L09 compound treatment 0.206 0.0139 0.4 0.217 0.0221 1.22 1.1479 0.8922 3117711 ChemDiv3_000603 Cc1n[nH]c(C)c1Sc2ccccc2/N=C/c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L10 compound treatment 0.195 0.00291 0.08 0.205 0.0101 0.56 0.4543 0.8041 1663127 ChemDiv3_000604 CC(C)OC(=O)C1=C(C)NC(=S)NC1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L11 compound treatment 0.204 0.0119 0.34 0.224 0.0291 1.61 1.381 0.839 1238798 ChemDiv3_000605 CC[N+]1=C(C)C(C)(C)c2cc(ccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L12 compound treatment 0.215 0.0229 0.66 0.21 0.0151 0.84 1.0575 0.9932 3117713 ChemDiv3_000606 Brc1cccc(NC(=O)c2cccc3-c4ccccc4C(=O)c32)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L13 compound treatment 0.184 -0.00809 -0.23 0.186 -0.0089 -0.49 -0.5133 -0.9417 1507618 ChemDiv3_000607 COc1ccc2oc(=N)c(cc2c1)c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L14 compound treatment 0.189 -0.00309 -0.09 0.193 -0.0019 -0.11 -0.1375 -0.9966 3020641 ChemDiv3_000608 CNc1ncnc(S)c1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L15 compound treatment 0.201 0.00891 0.26 0.204 0.0091 0.5 0.5374 0.9512 1703537 ChemDiv3_000609 O=C(CN1C(=O)c2ccccc2C1=O)Nc3nccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L16 compound treatment 0.19 -0.00209 -0.06 0.197 0.0021 0.12 0.0394 0.301 3117714 ChemDiv3_000610 Oc1ccc(Cl)cc1/C=N/c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L17 compound treatment 0.182 -0.0101 -0.29 0.201 0.0061 0.34 0.0328 0.0737 1529335 ChemDiv3_000611 OC(=O)C=C1C2CC3CC(C2)CC1C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L18 compound treatment 0.185 -0.00709 -0.2 0.2 0.0051 0.28 0.0548 0.1574 3117715 ChemDiv3_000612 Clc1ccccc1/C=C\2/SC(=O)N(C2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L19 compound treatment 0.211 0.0189 0.54 0.203 0.0081 0.45 0.7021 0.9953 3117716 ChemDiv3_000613 CCOc1ccc(/C=C(\NC(=O)c2ccccc2)/C(=O)NC)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L20 compound treatment 0.178 -0.0141 -0.41 0.183 -0.0119 -0.66 -0.7529 -0.973 3020642 ChemDiv3_000614 COc1cccc2ccc(Cl)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L21 compound treatment 0.243 0.0509 1.47 0.256 0.0611 3.38 3.4279 0.9302 3020643 ChemDiv3_000615 CN/C=C\1/C=C(SC1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L22 compound treatment 0.186 -0.00609 -0.18 0.196 0.0011 0.06 -0.0813 -0.4374 3117717 ChemDiv3_000616 N#CCC(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L23 mock treatment 0.188 -0.00409 -0.12 0.197 0.0021 0.12 -0.0014 -0.0085 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 L24 mock treatment 0.182 -0.0101 -0.29 0.193 -0.0019 -0.11 -0.2802 -0.9056 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M01 compound treatment 0.198 0.00591 0.17 0.196 0.0011 0.06 0.1633 0.9035 1490670 ChemDiv3_000617 O=C(Oc1ccccc1)Oc2ccc3oc(=O)sc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M02 compound treatment 0.19 -0.00209 -0.06 0.198 0.0031 0.17 0.0785 0.432 3117718 ChemDiv3_000618 Cc1ccc(Oc2ccc(C)c(C)c2)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M03 compound treatment 0.199 0.00691 0.2 0.212 0.0171 0.95 0.8096 0.8376 1380597 ChemDiv3_000619 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCc52 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M04 compound treatment 0.193 9.06E-4 0.03 0.204 0.0091 0.5 0.3744 0.7428 3020644 ChemDiv3_000620 FC(F)(F)C(=O)N(CN1C(=O)CCC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M05 compound treatment 0.195 0.00291 0.08 0.201 0.0061 0.34 0.2978 0.8567 1629777 ChemDiv3_000621 Nc1ccc(Br)cc1C(O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M06 compound treatment 0.191 -0.00109 -0.03 0.194 -9.03E-4 -0.05 -0.0576 -0.9753 3117719 ChemDiv3_000622 CNc1cc(NC)c2ncnc3-c4ccccc4C(=O)c1c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M07 compound treatment 0.214 0.0219 0.63 0.215 0.0201 1.11 1.2327 0.964 3020645 ChemDiv3_000623 CC(C)C1CCC(C)/C(=C/c2ccc(NC(=O)CCC(=O)O)cc2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M08 compound treatment 0.196 0.00391 0.11 0.196 0.0011 0.06 0.1225 0.9579 1472960 ChemDiv3_000624 COc1ccc2CN(C(=O)c2c1OC)c3nnc[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M09 compound treatment 0.211 0.0189 0.54 0.21 0.0151 0.84 0.976 0.9786 3020646 ChemDiv3_000625 CC(=O)n1c2ccccc2c3cc(Br)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M10 compound treatment 0.19 -0.00209 -0.06 0.202 0.0071 0.39 0.235 0.5915 3117720 ChemDiv3_000626 COc1ccc(/C=N/c2cccc(Cl)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M11 compound treatment 0.223 0.0309 0.89 0.222 0.0271 1.5 1.69 0.9691 1922766 ChemDiv3_000627 Oc1ccccc1/C=N/c2ccc(cc2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M12 compound treatment 0.194 0.00191 0.05 0.187 -0.0079 -0.44 -0.2704 -0.6134 3020648 ChemDiv3_000628 CCN1C(=C(C#N)C#N)C=Cc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M13 compound treatment 0.205 0.0129 0.37 0.189 -0.0059 -0.33 0.0321 0.0648 1708776 ChemDiv3_000629 C1CC[N+]2(C1)CCN(CC2)c3ncccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M14 compound treatment 0.216 0.0239 0.69 0.206 0.0111 0.61 0.9214 0.9983 1728722 ChemDiv3_000630 COc1ccc(cc1)N2C(=O)c3ccc(Oc4ccccc4)cc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M15 compound treatment 0.178 -0.0141 -0.41 0.175 -0.0199 -1.1 -1.0659 -0.9081 3020649 ChemDiv3_000631 COc1cccc(/N=C\c2c[nH]c3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M16 compound treatment 0.225 0.0329 0.95 0.222 0.0271 1.5 1.7308 0.9756 3117721 ChemDiv3_000632 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)/C=C/c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M17 compound treatment 0.19 -0.00209 -0.06 0.195 9.68E-5 0.01 -0.0389 -0.6418 1294702 ChemDiv3_000633 C1CCCN(CC1)c2nc(nc(n2)N3CCCCCC3)N4CCCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M18 compound treatment 0.21 0.0179 0.52 0.211 0.0161 0.89 0.9947 0.9663 3117722 ChemDiv3_000634 Brc1ccc(NC(=O)Nc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M19 compound treatment 0.17 -0.0221 -0.64 0.17 -0.0249 -1.38 -1.4246 -0.9385 1311944 ChemDiv3_000635 c1c(nc2ccccn12)c3ccc(cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M20 compound treatment 0.198 0.00591 0.17 0.202 0.0071 0.39 0.398 0.93 1216291 ChemDiv3_000636 OCCNC(=S)NC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M21 compound treatment 0.227 0.0349 1.01 0.232 0.0371 2.05 2.1628 0.9462 1664260 ChemDiv3_000637 OC(=O)c1cc(ccc1O)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M22 compound treatment 0.235 0.0429 1.24 0.208 0.0131 0.72 1.3869 0.9676 3020650 ChemDiv3_000638 Fc1ccccc1C(=O)Nc2cc(ccc2Br)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M23 mock treatment 0.185 -0.00709 -0.2 0.185 -0.0099 -0.55 -0.532 -0.9097 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 M24 mock treatment 0.188 -0.00409 -0.12 0.198 0.0031 0.17 0.0377 0.1813 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N01 compound treatment 0.189 -0.00309 -0.09 0.195 9.68E-5 0.01 -0.0593 -0.6635 3020651 ChemDiv3_000639 Cn1nccc1C(=O)Nc2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N02 compound treatment 0.185 -0.00709 -0.2 0.198 0.0031 0.17 -0.0234 -0.0878 3117723 ChemDiv3_000640 COC(=O)CSc1nnc(o1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N03 compound treatment 0.199 0.00691 0.2 0.199 0.0041 0.23 0.301 0.9979 3117724 ChemDiv3_000641 COc1cc(Br)cc(/C=N/c2cccc(c2)c3nc4ccccc4o3)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N04 compound treatment 0.198 0.00591 0.17 0.194 -9.03E-4 -0.05 0.085 0.4793 1628862 ChemDiv3_000642 CCOC(=O)c1csc(NC(=O)c2ccc(cc2)S(=O)(=O)N(CC)CC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N05 compound treatment 0.189 -0.00309 -0.09 0.207 0.0121 0.67 0.4102 0.6075 1290427 ChemDiv3_000643 CC(=O)Oc1ccccc1N(C(=O)C)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N06 compound treatment 0.189 -0.00309 -0.09 0.193 -0.0019 -0.11 -0.1375 -0.9966 1570356 ChemDiv3_000644 CC(C)(C)C(=O)Nc1c(Cl)sc2nccc(=O)n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N07 compound treatment 0.198 0.00591 0.17 0.204 0.0091 0.5 0.4763 0.8964 3020698 ChemDiv3_000645 CC(=O)N1CCc2cc(/N=C/c3ccc(O)cc3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N08 compound treatment 0.213 0.0209 0.6 0.238 0.0431 2.38 2.1122 0.8588 3020699 ChemDiv3_000646 CN(C)/C=C/c1cc(=S)c2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N09 compound treatment 0.199 0.00691 0.2 0.202 0.0071 0.39 0.4184 0.9504 1598396 ChemDiv3_000647 CSc1nnc-2c(OC(Nc3ccccc32)C4CCC(=CC4)C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N10 compound treatment 0.315 0.123 3.54 0.332 0.137 7.59 7.8687 0.9399 3020700 ChemDiv3_000648 Oc1ccc(/C=C/2\SC(=S)N(CCc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N11 compound treatment 0.167 -0.0251 -0.72 0.192 -0.0029 -0.16 -0.625 -0.8436 3020701 ChemDiv3_000649 CN1/C(=C/C=C/c2oc3ccccc3[n+]2C)/Oc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N12 compound treatment 0.21 0.0179 0.52 0.203 0.0081 0.45 0.6817 0.9975 3117725 ChemDiv3_000650 Clc1ccc(/C=N/C(=O)CC#N)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N13 compound treatment 0.227 0.0349 1.01 0.218 0.0231 1.28 1.615 0.993 1340722 ChemDiv3_000651 N=c1oc2ccc3ccccc3c2cc1C(=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N14 compound treatment 0.302 0.11 3.17 0.248 0.0531 2.94 4.3173 0.9993 3117726 ChemDiv3_000652 COc1cc(/C=C\2/SC(=S)N(CC=C)C2=O)ccc1OC(=O)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N15 compound treatment 0.2 0.00791 0.23 0.21 0.0151 0.84 0.7518 0.8683 3020702 ChemDiv3_000653 CC1=N/C(=C/c2cccnc2)/C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N16 compound treatment 0.145 -0.0471 -1.36 0.147 -0.0479 -2.65 -2.834 -0.9517 3117727 ChemDiv3_000654 CCN1/C(=C/c2ccc3ccccc3[n+]2CC)/Sc4cc(NC(=O)C)ccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N17 compound treatment 0.213 0.0209 0.6 0.204 0.0091 0.5 0.782 0.996 1208186 ChemDiv3_000655 OC(=O)c1cc(nc2ccc(Br)cc12)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N18 compound treatment 0.236 0.0439 1.27 0.214 0.0191 1.06 1.642 0.996 3020703 ChemDiv3_000656 CCN1C(=O)/C(=C\C(=C\c2ccccc2)\C)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N19 compound treatment 0.24 0.0479 1.38 0.236 0.0411 2.27 2.5842 0.9714 3020704 ChemDiv3_000657 CN1C(=O)/C(=C\Nc2ccccc2)/C=C1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N20 compound treatment 0.204 0.0119 0.34 0.216 0.0211 1.17 1.068 0.8778 3117728 ChemDiv3_000658 Cc1cccc(c1)N2C(=O)/C(=C\3/C(=O)Nc4ccccc34)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N21 compound treatment 0.214 0.0219 0.63 0.191 -0.0039 -0.22 0.2938 0.4402 1544837 ChemDiv3_000659 Cc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N22 compound treatment 0.185 -0.00709 -0.2 0.195 9.68E-5 0.01 -0.1408 -0.6884 1021435 ChemDiv3_000660 Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N23 mock treatment 0.187 -0.00509 -0.15 0.193 -0.0019 -0.11 -0.1783 -0.9867 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 N24 mock treatment 0.186 -0.00609 -0.18 0.193 -0.0019 -0.11 -0.1987 -0.9701 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O01 compound treatment 0.237 0.0449 1.29 0.196 0.0011 0.06 0.9581 0.7394 1913320 ChemDiv3_000661 O=C(Oc1ccccc1)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O02 compound treatment 0.215 0.0229 0.66 0.2 0.0051 0.28 0.6663 0.928 3020705 ChemDiv3_000662 Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O03 compound treatment 0.171 -0.0211 -0.61 0.178 -0.0169 -0.94 -1.0912 -0.9782 3117729 ChemDiv3_000663 CCOc1ccc(N/C=N/c2ccc(OCC)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O04 compound treatment 0.254 0.0619 1.78 0.233 0.0381 2.11 2.7522 0.9966 1253491 ChemDiv3_000664 N#CCCN(Cn1c2ccccc2c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O05 compound treatment 0.217 0.0249 0.72 0.217 0.0221 1.22 1.3721 0.9678 1678987 ChemDiv3_000665 Cc1ccc2nc(cc(C(=O)NCc3ccccc3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O06 compound treatment 0.278 0.0859 2.48 0.265 0.0701 3.88 4.4933 0.9765 1464157 ChemDiv3_000666 Cc1cc(C)c(cc1C(=O)c2ccccc2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O07 compound treatment 0.175 -0.0171 -0.49 0.175 -0.0199 -1.1 -1.1271 -0.9342 1645442 ChemDiv3_000667 CCOC(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O08 compound treatment 0.241 0.0489 1.41 0.238 0.0431 2.38 2.6829 0.9685 1026640 ChemDiv3_000668 Nc1ccccc1CC(c2c[nH]c3ccccc23)c4c[nH]c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O09 compound treatment 0.202 0.00991 0.29 0.195 9.68E-5 0.01 0.2057 0.7202 1267081 ChemDiv3_000669 CCN(CC)S(=O)(=O)c1cc(ccc1C)C(=O)Nc2ccccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O10 compound treatment 0.198 0.00591 0.17 0.201 0.0061 0.34 0.3589 0.9498 3117730 ChemDiv3_000670 CCOc1ccc(/C=N/c2ccc3sc(C)nc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O11 compound treatment 0.21 0.0179 0.52 0.214 0.0191 1.06 1.1121 0.9457 3020706 ChemDiv3_000671 CC(C)(C)c1cc(c2OCN(CC(=O)O)Cc2c1)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O12 compound treatment 0.229 0.0369 1.06 0.187 -0.0079 -0.44 0.443 0.3852 3117731 ChemDiv3_000672 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3ccc(F)cc3)/oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O13 compound treatment 0.225 0.0329 0.95 0.226 0.0311 1.72 1.8873 0.9606 3020707 ChemDiv3_000673 Clc1ccc2nc(Cl)cc(c3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O14 compound treatment 0.2 0.00791 0.23 0.206 0.0111 0.61 0.5953 0.909 3117732 ChemDiv3_000674 Cc1cccc(C)c1OC(=O)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O15 compound treatment 0.192 -9.38E-5 0.0 0.192 -0.0029 -0.16 -0.1155 -0.7189 3020708 ChemDiv3_000675 C(=N/c1cccc2ccccc12)/c3c[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O16 compound treatment 0.204 0.0119 0.34 0.214 0.0191 1.06 0.9898 0.8909 1675948 ChemDiv3_000676 OC(=O)C(NC(=O)c1ccc(F)cc1)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O17 compound treatment 0.196 0.00391 0.11 0.2 0.0051 0.28 0.279 0.9189 1019063 ChemDiv3_000677 CC(C)(C)c1ccc(O)c(N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O18 compound treatment 0.203 0.0109 0.31 0.201 0.0061 0.34 0.4608 0.9994 1676074 ChemDiv3_000678 OC(=O)C1CCC(CC1)c2ccc(cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O19 compound treatment 0.189 -0.00309 -0.09 0.199 0.0041 0.23 0.0972 0.3992 3020709 ChemDiv3_000679 CC(C(=O)c1ccccc1)[n+]2cccc(Br)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O20 compound treatment 0.218 0.0259 0.75 0.216 0.0211 1.17 1.3534 0.9767 1276194 ChemDiv3_000680 CC1(CC2CC3C1)CC(C2)(C3)NC(=O)c4ccc(Cl)cc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O21 compound treatment 0.201 0.00891 0.26 0.191 -0.0039 -0.22 0.0288 0.0859 1695393 ChemDiv3_000681 O=C(N1CCOCC1)C2(CC3CC4C2)CC(C3)(C4)C(=O)N5CCOCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O22 compound treatment 0.224 0.0319 0.92 0.228 0.0331 1.83 1.9451 0.9492 1315761 ChemDiv3_000682 CCN(CC)S(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O23 mock treatment 0.19 -0.00209 -0.06 0.193 -0.0019 -0.11 -0.1171 -0.9651 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 O24 mock treatment 0.203 0.0109 0.31 0.203 0.0081 0.45 0.5391 0.985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P01 compound treatment 0.209 0.0169 0.49 0.217 0.0221 1.22 1.2091 0.9187 1316678 ChemDiv3_000683 O=C(c1ccccc1)C2(CN3CN4CN(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P02 compound treatment 0.216 0.0239 0.69 0.212 0.0171 0.95 1.1561 0.9879 3117733 ChemDiv3_000684 CC(C)OC(=O)CSc1nnc(o1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P03 compound treatment 0.2 0.00791 0.23 0.206 0.0111 0.61 0.5953 0.909 1919584 ChemDiv3_000685 Oc1ccccc1/C=N/c2ccc3oc(nc3c2)c4cccc(I)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P04 compound treatment 0.199 0.00691 0.2 0.197 0.0021 0.12 0.2228 0.967 3020710 ChemDiv3_000686 OCCNC(=O)c1cc[n+](CC(=O)c2cccs2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P05 compound treatment 0.209 0.0169 0.49 0.216 0.0211 1.17 1.17 0.9249 1512305 ChemDiv3_000687 O=C(Oc1ccccc1N(C(=O)c2ccccc2)S(=O)(=O)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P06 compound treatment 0.176 -0.0161 -0.46 0.186 -0.0089 -0.49 -0.6763 -0.9995 3020711 ChemDiv3_000688 Cc1ccc(/N=C/c2cn(nc2c3ccccc3)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P07 compound treatment 0.206 0.0139 0.4 0.208 0.0131 0.72 0.7958 0.961 1010956 ChemDiv3_000689 FC(F)(F)C(=O)Nc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P08 compound treatment 0.192 -9.38E-5 0.0 0.197 0.0021 0.12 0.0801 0.6905 3117734 ChemDiv3_000690 CC(C)C1CCC(C)CC1OC(=O)Cn2c[n+](C)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P09 compound treatment 0.207 0.0149 0.43 0.221 0.0261 1.44 1.3248 0.8794 3020712 ChemDiv3_000691 OC(=O)CCn1c(SCCOc2ccccc2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P10 compound treatment 0.202 0.00991 0.29 0.209 0.0141 0.78 0.7534 0.9071 3117735 ChemDiv3_000692 Cc1ccc(NC(=O)CN2C(=O)/C(=C\c3ccccc3)/SC2=S)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P11 compound treatment 0.18 -0.0121 -0.35 0.18 -0.0149 -0.82 -0.8296 -0.9266 3020713 ChemDiv3_000693 COc1cc2sc(C)nc2c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P12 compound treatment 0.199 0.00691 0.2 0.197 0.0021 0.12 0.2228 0.967 3117736 ChemDiv3_000694 CC1(CCC2(CC(=O)c3ccccc3)CC1)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P13 compound treatment 0.186 -0.00609 -0.18 0.198 0.0031 0.17 -0.003 -0.0124 3020714 ChemDiv3_000695 Nc1c(C#N)c(C(=O)c2ccc(Br)cc2)n3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P14 compound treatment 0.199 0.00691 0.2 0.195 9.68E-5 0.01 0.1445 0.7259 3117737 ChemDiv3_000696 CCNc1nc(F)cc(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P15 compound treatment 0.218 0.0259 0.75 0.223 0.0281 1.55 1.6272 0.9435 1476541 ChemDiv3_000697 OC(=O)c1ccc(NS(=O)(=O)c2ccc3NC(=O)c4cccc2c34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P16 compound treatment 0.197 0.00491 0.14 0.198 0.0031 0.17 0.2212 0.9955 1722951 ChemDiv3_000698 C1CCC2(C1)Cc3ccccc3-c4nnc(c5ccccc5)n42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P17 compound treatment 0.211 0.0189 0.54 0.213 0.0181 1.0 1.0933 0.9591 3117738 ChemDiv3_000699 CCC(O)(CC)C1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P18 compound treatment 0.179 -0.0131 -0.38 0.193 -0.0019 -0.11 -0.3413 -0.8711 1912570 ChemDiv3_000700 Cc1ccc(CCS(=O)(=O)c2ccc(cc2)C(C)(C)C)c[n+]1CC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P19 compound treatment 0.207 0.0149 0.43 0.216 0.0211 1.17 1.1292 0.9078 3020715 ChemDiv3_000701 CN/C=C\1/C=C(N(C)C1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P20 compound treatment 0.203 0.0109 0.31 0.21 0.0151 0.84 0.8129 0.9108 3117739 ChemDiv3_000702 COc1ccc(/C=C\2/SC(=S)N(CCC(=O)Nc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P21 compound treatment 0.225 0.0329 0.95 0.21 0.0151 0.84 1.2613 0.998 3020716 ChemDiv3_000703 COc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P22 compound treatment 0.206 0.0139 0.4 0.205 0.0101 0.56 0.6784 0.9867 1343334 ChemDiv3_000704 COC(=O)C1=C(C)NC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P23 mock treatment 0.204 0.0119 0.34 0.207 0.0121 0.67 0.7159 0.9518 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2002 P24 mock treatment 0.223 0.0309 0.89 0.212 0.0171 0.95 1.2988 0.9995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A01 compound treatment 0.201 0.00784 0.23 0.216 0.0213 1.18 0.9925 0.8278 1487428 ChemDiv3_000705 CCOC(=O)C1=C(CC)NC2=C(C1c3ccc(Cl)cc3)C(=O)CCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A02 compound treatment 0.223 0.0298 0.86 0.226 0.0313 1.73 1.8321 0.9479 1295860 ChemDiv3_000706 Ic1ccc(NC(=O)COc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A03 compound treatment 0.195 0.00184 0.05 0.203 0.00828 0.46 0.3616 0.7839 1077646 ChemDiv3_000707 Clc1ccc2Sc3ccccc3N(CCC#N)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A04 compound treatment 0.215 0.0218 0.63 0.207 0.0123 0.68 0.9257 0.9993 3117740 ChemDiv3_000708 FC(F)(F)Oc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A05 compound treatment 0.201 0.00784 0.23 0.203 0.00828 0.46 0.4839 0.947 3020717 ChemDiv3_000709 NC(=S)N1C(CCN1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A06 compound treatment 0.193 -1.56E-4 0.0 0.206 0.0113 0.62 0.4382 0.702 1443291 ChemDiv3_000710 OCCc1ccc(s1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A07 compound treatment 0.199 0.00584 0.17 0.203 0.00828 0.46 0.4431 0.9077 3117741 ChemDiv3_000711 CCN(N(CC)S(=O)(=O)c1ccc(C)cc1)C2=NS(=O)(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A08 compound treatment 0.225 0.0318 0.92 0.238 0.0433 2.39 2.3423 0.9133 3020718 ChemDiv3_000712 COc1ccccc1/N=C/c2ccsc2S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A09 compound treatment 0.2 0.00684 0.2 0.216 0.0213 1.18 0.9721 0.8142 1233664 ChemDiv3_000713 O=C(CCN1C(=O)c2ccccc2C1=O)NCc3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A10 compound treatment 0.198 0.00484 0.14 0.197 0.00228 0.13 0.188 0.9987 1914325 ChemDiv3_000714 NC(=N)SCCS(=O)(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A11 compound treatment 0.211 0.0178 0.51 0.208 0.0133 0.73 0.8833 0.9848 1506625 ChemDiv3_000715 COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A12 compound treatment 0.199 0.00584 0.17 0.201 0.00628 0.35 0.3648 0.9447 1069326 ChemDiv3_000716 FC(F)(F)c1ccccc1NC(=O)c2ccccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A13 compound treatment 0.198 0.00484 0.14 0.196 0.00128 0.07 0.1488 0.9506 1446136 ChemDiv3_000717 COc1ccc(NC(=O)C2CSC(C)(C)N2C=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A14 compound treatment 0.168 -0.0252 -0.73 0.169 -0.0257 -1.42 -1.5189 -0.9511 3020719 ChemDiv3_000718 COc1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(Cl)cc4)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A15 compound treatment 0.186 -0.00716 -0.21 0.2 0.00528 0.29 0.0608 0.1699 1718021 ChemDiv3_000719 COC(=O)c1cc(Cl)c(NC(=S)NC(=O)C(C)(C)C)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A16 compound treatment 0.214 0.0208 0.6 0.24 0.0453 2.51 2.1964 0.8525 3117742 ChemDiv3_000720 CN(C)c1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(C)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A17 compound treatment 0.205 0.0118 0.34 0.205 0.0103 0.57 0.6436 0.9702 1339224 ChemDiv3_000721 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A18 compound treatment 0.191 -0.00216 -0.06 0.194 -7.19E-4 -0.04 -0.0721 -0.9767 1054488 ChemDiv3_000722 Cc1cc(C)n(n1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A19 compound treatment 0.191 -0.00216 -0.06 0.199 0.00428 0.24 0.1236 0.5045 1779183 ChemDiv3_000723 CC(C)COC(=O)CNc1n[nH]c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A20 compound treatment 0.24 0.0468 1.35 0.248 0.0533 2.95 3.0393 0.9373 3117743 ChemDiv3_000724 CCOc1cc(/C=C/2\Sc3ccccc3C2=O)cc(I)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A21 compound treatment 0.191 -0.00216 -0.06 0.19 -0.00472 -0.26 -0.2286 -0.8516 1646638 ChemDiv3_000725 COC(=O)C(Cc1ccc(O)cc1)NC(=O)c2ccccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A22 compound treatment 0.195 0.00184 0.05 0.19 -0.00472 -0.26 -0.147 -0.5519 1624682 ChemDiv3_000726 COC(=O)c1ccccc1NC(=O)CCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A23 mock treatment 0.199 0.00584 0.17 0.204 0.00928 0.51 0.4822 0.8923 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 A24 mock treatment 0.212 0.0188 0.54 0.221 0.0263 1.45 1.4123 0.9098 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B01 compound treatment 0.204 0.0108 0.31 0.219 0.0243 1.34 1.171 0.8489 1725673 ChemDiv3_000727 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CCC3)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B02 compound treatment 0.217 0.0238 0.69 0.203 0.00828 0.46 0.8099 0.9806 3117744 ChemDiv3_000728 CN1C(=O)/C(=C\2/SC(=S)N(NC(=O)C)C2=O)/c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B03 compound treatment 0.2 0.00684 0.2 0.201 0.00628 0.35 0.3852 0.964 3020720 ChemDiv3_000729 Cc1cccc(c1)C(=O)Oc2ccc(C)c(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B04 compound treatment 0.238 0.0448 1.29 0.228 0.0333 1.84 2.216 0.985 1254173 ChemDiv3_000730 Cc1ccccc1OCCn2c(SCc3nc4ccccc4[nH]3)nc5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B05 compound treatment 0.203 0.00984 0.28 0.2 0.00528 0.29 0.4072 0.9999 3020816 ChemDiv3_000731 C1CCC2CC(OCC2C1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B06 compound treatment 0.207 0.0138 0.4 0.213 0.0183 1.01 0.9974 0.9173 3117745 ChemDiv3_000732 Cc1ccc(cc1)S(=O)(=O)/N=C(/NC(=S)Nc2ccccc2)\c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B07 compound treatment 0.202 0.00884 0.25 0.197 0.00228 0.13 0.2695 0.9475 3020817 ChemDiv3_000733 CCN(CC)C(=O)CSc1nnc(o1)c2ccccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B08 compound treatment 0.206 0.0128 0.37 0.201 0.00628 0.35 0.5075 0.9995 3117746 ChemDiv3_000734 CC(=O)NC(=O)c/1cc2c(ccc3ccccc32)o\c1=N/c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B09 compound treatment 0.075 -0.118 -3.41 0.084 -0.111 -6.13 -6.7399 -0.9616 1423328 ChemDiv3_000735 OC(CNCc1ccccc1)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B10 compound treatment 0.205 0.0118 0.34 0.206 0.0113 0.62 0.6828 0.9597 1240251 ChemDiv3_000736 Cc1c(Cl)cccc1NC(=O)c2cccnc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B11 compound treatment 0.2 0.00684 0.2 0.196 0.00128 0.07 0.1896 0.9046 3020818 ChemDiv3_000737 CCOc1ccc-2c(c1)C(=O)c3cc(OCC)ccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B12 compound treatment 0.202 0.00884 0.25 0.22 0.0253 1.4 1.1693 0.8224 1727003 ChemDiv3_000738 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccc3sc(SC)nc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B13 compound treatment 0.2 0.00684 0.2 0.222 0.0273 1.51 1.2068 0.7928 1740255 ChemDiv3_000739 Cc1ccc(cc1)S(=O)(=O)N2CCN(C2c3ccccc3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B14 compound treatment 0.207 0.0138 0.4 0.202 0.00728 0.4 0.567 1.0 3020819 ChemDiv3_000740 CC1(C)CC(=S)C=C(C1)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B15 compound treatment 0.154 -0.0392 -1.13 0.15 -0.0447 -2.47 -2.5476 -0.9368 1741101 ChemDiv3_000741 Clc1cc2sc(=O)oc2cc1OC(=O)NC3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B16 compound treatment 0.249 0.0558 1.61 0.314 0.119 6.6 5.8049 0.8545 3117538 ChemDiv3_000742 COc1ccc(OC)c(/N=C/c2cc(I)cc(C)c2O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B17 compound treatment 0.224 0.0308 0.89 0.222 0.0273 1.51 1.696 0.9681 3117539 ChemDiv3_000743 CCOc1ccc(cc1)N2C(=O)S/C(=C/3\C(=O)Nc4ccccc34)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B18 compound treatment 0.24 0.0468 1.35 0.244 0.0493 2.73 2.8828 0.9474 1455599 ChemDiv3_000744 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)Nc2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B19 compound treatment 0.21 0.0168 0.49 0.2 0.00528 0.29 0.5499 0.9705 1507311 ChemDiv3_000745 CC(C)CN(CC(C)C)C(=O)c1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B20 compound treatment 0.243 0.0498 1.44 0.238 0.0433 2.39 2.7092 0.9701 3117540 ChemDiv3_000746 CCN1C(=O)/C(=C/Nc2ccccc2)/OC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B21 compound treatment 0.205 0.0118 0.34 0.197 0.00228 0.13 0.3306 0.9084 1429235 ChemDiv3_000747 CCOc1ccc(NC(=O)CCOc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B22 compound treatment 0.206 0.0128 0.37 0.209 0.0143 0.79 0.8205 0.9403 1159158 ChemDiv3_000748 O=C1CC(CC(=C1)NCc2ccco2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B23 mock treatment 0.188 -0.00516 -0.15 0.197 0.00228 0.13 -0.0158 -0.0812 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 B24 mock treatment 0.191 -0.00216 -0.06 0.201 0.00628 0.35 0.2018 0.5716 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C01 compound treatment 0.19 -0.00316 -0.09 0.189 -0.00572 -0.32 -0.2881 -0.875 1611722 ChemDiv3_000749 CCOC(=O)C1=C(CC)NC2=C(C1c3ccccc3OCC)C(=O)CCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C02 compound treatment 0.192 -0.00116 -0.03 0.184 -0.0107 -0.59 -0.4429 -0.7457 1332565 ChemDiv3_000750 CCOC(=O)c1ccc(NC(=O)c2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C03 compound treatment 0.182 -0.0112 -0.32 0.18 -0.0147 -0.81 -0.8032 -0.9174 1451908 ChemDiv3_000751 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN(C)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C04 compound treatment 0.184 -0.00916 -0.26 0.186 -0.00872 -0.48 -0.5277 -0.9597 2112223 ChemDiv3_000752 O=c1oc2ccccc2cc1c3cn4c(n3)sc5ccccc54 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C05 compound treatment 0.186 -0.00716 -0.21 0.182 -0.0127 -0.7 -0.6435 -0.8774 1471012 ChemDiv3_000753 S=C(Nc1ccccc1)N2CCCN2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C06 compound treatment 0.19 -0.00316 -0.09 0.184 -0.0107 -0.59 -0.4837 -0.8061 1915139 ChemDiv3_000754 NC(C(=O)O)c1ccc(CCCC(=O)O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C07 compound treatment 0.193 -1.56E-4 0.0 0.198 0.00328 0.18 0.1252 0.6894 1351042 ChemDiv3_000755 O=C(Nc1ccccc1)Nc2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C08 compound treatment 0.198 0.00484 0.14 0.194 -7.19E-4 -0.04 0.0706 0.4863 3020820 ChemDiv3_000756 CN(/C=C\1/C=C(C)SC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C09 compound treatment 0.183 -0.0102 -0.29 0.179 -0.0157 -0.87 -0.822 -0.8957 3117541 ChemDiv3_000757 Clc1ccc(C(=O)OCCCN2C(=O)c3ccccc3C2=O)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C10 compound treatment 0.184 -0.00916 -0.26 0.187 -0.00772 -0.43 -0.4886 -0.9732 1673647 ChemDiv3_000758 O=C1CC(OC21CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C11 compound treatment 0.2 0.00684 0.2 0.205 0.0103 0.57 0.5417 0.8997 1920609 ChemDiv3_000759 FC(F)(F)c1ccccc1NC(=O)NC2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C12 compound treatment 0.191 -0.00216 -0.06 0.186 -0.00872 -0.48 -0.3851 -0.7917 1187258 ChemDiv3_000760 O=C(N(CC#N)CC#N)c1ccc(cc1)C(=O)N(CC#N)CC#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C13 compound treatment 0.153 -0.0402 -1.16 0.179 -0.0157 -0.87 -1.4334 -0.9901 1351252 ChemDiv3_000761 CC(C)C(=O)Oc1ccc2c(c1)oc(=O)c3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C14 compound treatment 0.182 -0.0112 -0.32 0.223 0.0283 1.56 0.8791 0.5503 3117542 ChemDiv3_000762 Clc1ccc(Cn2c(/N=C/c3ccc4OCOc4c3)nc5ccccc25)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C15 compound treatment 0.213 0.0198 0.57 0.225 0.0303 1.68 1.5892 0.8976 1648199 ChemDiv3_000763 Nc1c(C#N)c2nc3ccccc3nc2n1c4ccc(O)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C16 compound treatment 0.205 0.0118 0.34 0.23 0.0353 1.95 1.6217 0.8183 3117543 ChemDiv3_000764 Cc1ccc(Cn2c(/N=C/c3ccc(Br)cc3)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C17 compound treatment 0.192 -0.00116 -0.03 0.191 -0.00372 -0.21 -0.1691 -0.8111 3020844 ChemDiv3_000765 CN(Cc1ccccc1)C(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C18 compound treatment 0.19 -0.00316 -0.09 0.189 -0.00572 -0.32 -0.2881 -0.875 1586578 ChemDiv3_000766 Brc1ccc(cc1)C(=O)COC(=O)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C19 compound treatment 0.18 -0.0132 -0.38 0.182 -0.0127 -0.7 -0.7657 -0.9579 1919025 ChemDiv3_000767 FC(F)(F)c1cccc(NC(=O)COc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C20 compound treatment 0.18 -0.0132 -0.38 0.183 -0.0117 -0.65 -0.7266 -0.9674 3020845 ChemDiv3_000768 NNC(=O)c1ccc(/C=N\O)nc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C21 compound treatment 0.202 0.00884 0.25 0.187 -0.00772 -0.43 -0.1217 -0.2448 3020846 ChemDiv3_000769 Brc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C22 compound treatment 0.18 -0.0132 -0.38 0.181 -0.0137 -0.76 -0.8049 -0.9486 1510082 ChemDiv3_000770 OC(=O)CCC(=O)NCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C23 mock treatment 0.18 -0.0132 -0.38 0.179 -0.0157 -0.87 -0.8831 -0.9308 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 C24 mock treatment 0.19 -0.00316 -0.09 0.192 -0.00272 -0.15 -0.1707 -0.971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D01 compound treatment 0.202 0.00884 0.25 0.209 0.0143 0.79 0.739 0.89 1123230 ChemDiv3_000771 Oc1ccccc1N2C(=O)C3CC=CCC3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D02 compound treatment 0.196 0.00284 0.08 0.195 2.81E-4 0.02 0.069 0.8266 1485584 ChemDiv3_000772 CCN(CC)c1ccc(NC(=O)C(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D03 compound treatment 0.207 0.0138 0.4 0.196 0.00128 0.07 0.3323 0.8199 3020847 ChemDiv3_000773 O=C(NN1C(=O)CSC1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D04 compound treatment 0.189 -0.00416 -0.12 0.191 -0.00372 -0.21 -0.2302 -0.9669 3117544 ChemDiv3_000774 C(CSc1nc2ccccc2[nH]1)CN3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D05 compound treatment 0.234 0.0408 1.18 0.232 0.0373 2.06 2.291 0.9646 1778456 ChemDiv3_000775 OC(=O)CC(Sc1nc2sc3CCCCc3c2c(=O)[nH]1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D06 compound treatment 0.124 -0.0692 -1.99 0.143 -0.0517 -2.86 -3.4329 -0.9844 3020848 ChemDiv3_000776 FC(F)(F)c1cccc(NC(=O)c2ccc3ccccc3c2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D07 compound treatment 0.179 -0.0142 -0.41 0.201 0.00628 0.35 -0.0428 -0.0798 3020849 ChemDiv3_000777 Cc1sc(Nc2ccccc2F)nc1c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D08 compound treatment 0.201 0.00784 0.23 0.126 -0.0687 -3.8 -2.5287 -0.6639 1364991 ChemDiv3_000778 Brc1cccc(c1)c2nnc(o2)c3cc4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D09 compound treatment 0.193 -1.56E-4 0.0 0.196 0.00128 0.07 0.0469 0.6609 3117545 ChemDiv3_000779 CCOC(=O)c1c(/N=c/2\oc3ccc4ccccc4c3cc2C(=O)N)sc5CCCCc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D10 compound treatment 0.188 -0.00516 -0.15 0.189 -0.00572 -0.32 -0.3288 -0.9406 1665286 ChemDiv3_000780 CN1CCN(CC1)NC(=O)c2ccc(cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D11 compound treatment 0.235 0.0418 1.21 0.236 0.0413 2.28 2.4679 0.9555 1652224 ChemDiv3_000781 COC(=O)COc1ccc-2c(c1)C(=NO)c3cc(OCC(=O)OC)ccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D12 compound treatment 0.18 -0.0132 -0.38 0.189 -0.00572 -0.32 -0.4919 -0.996 1235358 ChemDiv3_000782 CCC1Nc2ccccc2-c3nnc(SC)nc3O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D13 compound treatment 0.232 0.0388 1.12 0.22 0.0253 1.4 1.7808 0.9939 1443634 ChemDiv3_000783 OC(=O)C1C2CC=CC2c3cc(Cl)cc4C5C=CCC5CN1c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D14 compound treatment 0.205 0.0118 0.34 0.223 0.0283 1.56 1.3479 0.8416 3020850 ChemDiv3_000784 Fc1cccc(c1)C2=N/C(=C\c3cccc4ccccc34)/C(=O)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D15 compound treatment 0.221 0.0278 0.8 0.213 0.0183 1.01 1.2827 0.9934 1569541 ChemDiv3_000785 CCOC(=O)c1cnn(c1N(C(=O)c2ccccc2F)C(=O)c3ccccc3F)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D16 compound treatment 0.149 -0.0442 -1.27 0.152 -0.0427 -2.36 -2.5713 -0.9578 3020851 ChemDiv3_000786 CC(=O)Nc1cccc(/N=C/c2cc(I)cc(C)c2O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D17 compound treatment 0.195 0.00184 0.05 0.201 0.00628 0.35 0.2833 0.8059 1355069 ChemDiv3_000787 CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D18 compound treatment 0.25 0.0568 1.64 0.224 0.0293 1.62 2.3041 1.0 1626307 ChemDiv3_000788 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D19 compound treatment 0.201 0.00784 0.23 0.192 -0.00272 -0.15 0.0535 0.197 3117546 ChemDiv3_000789 Cc1cc(C)c(C(=O)NCC=C)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D20 compound treatment 0.2 0.00684 0.2 0.168 -0.0267 -1.48 -0.9059 -0.6074 3117547 ChemDiv3_000790 CCN1/C(=C\2/C(=NN(C2=O)c3ccccc3)C)/C=Cc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D21 compound treatment 0.18 -0.0132 -0.38 0.19 -0.00472 -0.26 -0.4527 -0.9834 1388884 ChemDiv3_000791 O=C(CCOc1ccccc1)NCc2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D22 compound treatment 0.193 -1.56E-4 0.0 0.196 0.00128 0.07 0.0469 0.6609 3117548 ChemDiv3_000792 COc1ccccc1/C=C/2\SC(=O)N(CCC(=O)N3c4ccccc4Sc5ccccc35)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D23 mock treatment 0.194 8.44E-4 0.02 0.189 -0.00572 -0.32 -0.2065 -0.6508 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 D24 mock treatment 0.191 -0.00216 -0.06 0.186 -0.00872 -0.48 -0.3851 -0.7917 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E01 compound treatment 0.216 0.0228 0.66 0.214 0.0193 1.07 1.2199 0.9731 1583492 ChemDiv3_000793 COC(=O)C1=C(C)NC2=C(C1c3ccc(cc3)N(C)C)C(=O)CC(C2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E02 compound treatment 0.193 -1.56E-4 0.0 0.198 0.00328 0.18 0.1252 0.6894 1432876 ChemDiv3_000794 CCc1ccc(OCC(=O)Nc2ccc(OC)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E03 compound treatment 0.205 0.0118 0.34 0.203 0.00828 0.46 0.5654 0.9895 3117549 ChemDiv3_000795 COc1cccc(/C=C/C(=O)C2C(=O)c3ccccc3C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E04 compound treatment 0.169 -0.0242 -0.7 0.174 -0.0207 -1.15 -1.3029 -0.9714 1606983 ChemDiv3_000796 Oc1cccc(NC(=O)c2c(O)c3ccccc3n(CC=C)c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E05 compound treatment 0.176 -0.0172 -0.49 0.183 -0.0117 -0.65 -0.8081 -0.9911 1715553 ChemDiv3_000797 Cc1[nH]c2ccc(CN3C(=O)c4ccccc4C3=O)cc2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E06 compound treatment 0.204 0.0108 0.31 0.196 0.00128 0.07 0.2711 0.846 3020853 ChemDiv3_000798 COC(=O)c1cc(N)c(Cl)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E07 compound treatment 0.182 -0.0112 -0.32 0.184 -0.0107 -0.59 -0.6467 -0.9587 1915335 ChemDiv3_000799 FC(F)(F)c1cccc(NC(=O)Nc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E08 compound treatment 0.201 0.00784 0.23 0.195 2.81E-4 0.02 0.1709 0.754 1289585 ChemDiv3_000800 CC1(OC(=O)C2C1C3CCCCC3=C4CCCCC24)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E09 compound treatment 0.198 0.00484 0.14 0.202 0.00728 0.4 0.3836 0.8997 1304126 ChemDiv3_000801 O=C(N1CC(=O)Nc2ccccc12)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E10 compound treatment 0.196 0.00284 0.08 0.196 0.00128 0.07 0.1081 0.9974 1265761 ChemDiv3_000802 COc1cc(nc(OC)n1)N2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E11 compound treatment 0.222 0.0288 0.83 0.228 0.0333 1.84 1.8899 0.9354 1735414 ChemDiv3_000803 COC(=O)c1ccc(OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E12 compound treatment 0.196 0.00284 0.08 0.193 -0.00172 -0.1 -0.0093 -0.074 3020873 ChemDiv3_000804 CN(c1ccccc1)S(=O)(=O)c2c(C)cc(C)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E13 compound treatment 0.203 0.00984 0.28 0.215 0.0203 1.12 0.9941 0.8589 1517748 ChemDiv3_000805 CN(C1CCCCC1)C(=O)COc2ccc(Cl)c(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E14 compound treatment 0.265 0.0718 2.07 0.273 0.0783 4.33 4.5269 0.9429 1467248 ChemDiv3_000806 Cc1nc2n(Cc3ccccc3)c4ccccc4n2c1C(=S)Nc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E15 compound treatment 0.195 0.00184 0.05 0.198 0.00328 0.18 0.166 0.8773 1918958 ChemDiv3_000807 Clc1cccc(CC2SC(=N)NC2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E16 compound treatment 0.192 -0.00116 -0.03 0.197 0.00228 0.13 0.0657 0.5032 3020874 ChemDiv3_000808 CC(/N=C/c1nc2ccccc2n1C)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E17 compound treatment 0.179 -0.0142 -0.41 0.206 0.0113 0.62 0.1529 0.205 3117550 ChemDiv3_000809 Cc1ccc(cc1)C(=O)Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E18 compound treatment 0.188 -0.00516 -0.15 0.193 -0.00172 -0.1 -0.1723 -0.9767 3117551 ChemDiv3_000810 COc1ccc(O)c(/C=N/CC(C)\N=C\c2cc(OC)ccc2O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E19 compound treatment 0.246 0.0528 1.52 0.273 0.0783 4.33 4.1397 0.9016 1413824 ChemDiv3_000811 COC(=O)c1ccccc1NC(=O)COc2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E20 compound treatment 0.22 0.0268 0.77 0.223 0.0283 1.56 1.6536 0.9473 1629872 ChemDiv3_000812 COc1ccccc1C(=O)Nc2ccc3oc(nc3c2)c4ccc5ccccc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E21 compound treatment 0.195 0.00184 0.05 0.204 0.00928 0.51 0.4007 0.7761 1625558 ChemDiv3_000813 COC(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E22 compound treatment 0.193 -1.56E-4 0.0 0.193 -0.00172 -0.1 -0.0704 -0.7398 1326899 ChemDiv3_000814 COc1ccccc1N2CCN(CC2)C(=O)CCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E23 mock treatment 0.191 -0.00216 -0.06 0.191 -0.00372 -0.21 -0.1894 -0.8814 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 E24 mock treatment 0.196 0.00284 0.08 0.2 0.00528 0.29 0.2646 0.8718 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F01 compound treatment 0.223 0.0298 0.86 0.229 0.0343 1.9 1.9495 0.936 1373507 ChemDiv3_000815 OC(=O)C1CC=CCC1C(=O)Nc2ccc(Cc3ccncc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F02 compound treatment 0.2 0.00684 0.2 0.195 2.81E-4 0.02 0.1505 0.7605 3020875 ChemDiv3_000816 O=C(NC1CCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F03 compound treatment 0.214 0.0208 0.6 0.183 -0.0117 -0.65 -0.0337 -0.0381 1442394 ChemDiv3_000817 O=C(NCCc1ccccc1)c2ccccc2CN3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F04 compound treatment 0.196 0.00284 0.08 0.2 0.00528 0.29 0.2646 0.8718 3020876 ChemDiv3_000818 FC(F)(F)c1nc2ccccc2n1CCOc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F05 compound treatment 0.2 0.00684 0.2 0.203 0.00828 0.46 0.4635 0.9291 3117552 ChemDiv3_000819 O=C(N/C(=C/c1ccccc1)/S(=O)(=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F06 compound treatment 0.254 0.0608 1.75 0.245 0.0503 2.78 3.2072 0.9752 3020877 ChemDiv3_000820 CCOc1ccc(cc1Br)C(=O)Nc2cccc(NC(=O)c3ccccc3)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F07 compound treatment 0.2 0.00684 0.2 0.202 0.00728 0.4 0.4244 0.946 3117553 ChemDiv3_000821 O=C(Nc1ccccc1)c2cnc[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F08 compound treatment 0.204 0.0108 0.31 0.194 -7.19E-4 -0.04 0.1929 0.6122 1673072 ChemDiv3_000822 OC(C(=O)Nc1cc(Cl)ccc1Cl)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F09 compound treatment 0.309 0.116 3.34 0.334 0.139 7.71 7.8102 0.9299 3020878 ChemDiv3_000823 CCN(CC)c1ccc2cc(C(=O)N)/c(=N/c3cccc(C)c3)/oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F10 compound treatment 0.203 0.00984 0.28 0.208 0.0133 0.73 0.7202 0.9143 3117554 ChemDiv3_000824 Fc1ccc(NC(=O)c2cnccn2)c(F)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F11 compound treatment 0.204 0.0108 0.31 0.193 -0.00172 -0.1 0.1538 0.4707 1470949 ChemDiv3_000825 COc1ccc(cc1)c2ccc(OC)cc2C(=O)NN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F12 compound treatment 0.212 0.0188 0.54 0.217 0.0223 1.23 1.2558 0.9322 1687536 ChemDiv3_000826 CCN(CC)S(=O)(=O)c1ccc(Cl)c(c1)C(=O)Oc2ccc(C)cc2n3nc4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F13 compound treatment 0.247 0.0538 1.55 0.234 0.0393 2.17 2.6342 0.9864 1365314 ChemDiv3_000827 Clc1ccc2NC(C3CC=CC3c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F14 compound treatment 0.256 0.0628 1.81 0.252 0.0573 3.17 3.5219 0.9648 1517186 ChemDiv3_000828 Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3ccco3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F15 compound treatment 0.206 0.0128 0.37 0.229 0.0343 1.9 1.603 0.8295 1513840 ChemDiv3_000829 COC(=O)C1=C(C)N(C(=C(C1c2ccccc2)C(=O)OC)C)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F16 compound treatment 0.204 0.0108 0.31 0.23 0.0353 1.95 1.6013 0.81 3117555 ChemDiv3_000830 COc1cccc(/C=C\2/C(=O)NN(C2=O)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F17 compound treatment 0.2 0.00684 0.2 0.207 0.0123 0.68 0.62 0.8762 3020879 ChemDiv3_000831 CS(=O)(=O)NCCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F18 compound treatment 0.193 -1.56E-4 0.0 0.199 0.00428 0.24 0.1643 0.6935 1468720 ChemDiv3_000832 OC(=O)c1ccccc1C(=O)NC=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F19 compound treatment 0.211 0.0178 0.51 0.214 0.0193 1.07 1.118 0.944 3117556 ChemDiv3_000833 CC(C)c1ccc(/C=C/C(=O)NCC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F20 compound treatment 0.197 0.00384 0.11 0.19 -0.00472 -0.26 -0.1063 -0.3747 3117557 ChemDiv3_000834 CC(C)CNC=C1C(=O)CC(C)(C)CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F21 compound treatment 0.194 8.44E-4 0.02 0.233 0.0383 2.12 1.5149 0.7152 1393505 ChemDiv3_000835 Cc1cc(C)cc(NC(=O)c2cc3ccccc3o2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F22 compound treatment 0.185 -0.00816 -0.24 0.191 -0.00372 -0.21 -0.3117 -0.9978 3117558 ChemDiv3_000836 CN1CCN(CC1)C(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F23 mock treatment 0.194 8.44E-4 0.02 0.192 -0.00272 -0.15 -0.0892 -0.5852 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 F24 mock treatment 0.207 0.0138 0.4 0.201 0.00628 0.35 0.5279 0.9976 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G01 compound treatment 0.198 0.00484 0.14 0.192 -0.00272 -0.15 -0.0076 -0.0373 1690924 ChemDiv3_000837 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G02 compound treatment 0.195 0.00184 0.05 0.205 0.0103 0.57 0.4398 0.7698 1254482 ChemDiv3_000838 Cc1ccc(OCC(=O)NCc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G03 compound treatment 0.186 -0.00716 -0.21 0.191 -0.00372 -0.21 -0.2913 -1.0 1006818 ChemDiv3_000839 OC(=O)CCCC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G04 compound treatment 0.197 0.00384 0.11 0.206 0.0113 0.62 0.5197 0.8198 3117559 ChemDiv3_000840 CC(C)(C)c1ccc(cc1)C(=O)N2CCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G05 compound treatment 0.19 -0.00316 -0.09 0.195 2.81E-4 0.02 -0.0533 -0.5778 1344674 ChemDiv3_000841 Clc1ccccc1C(=O)c2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G06 compound treatment 0.204 0.0108 0.31 0.219 0.0243 1.34 1.171 0.8489 1914993 ChemDiv3_000842 COC(=O)CCC(=O)c1cc(sc1C(C)(C)C)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G07 compound treatment 0.192 -0.00116 -0.03 0.196 0.00128 0.07 0.0266 0.3391 1342176 ChemDiv3_000843 CC1CCN(Cn2c(=S)oc3ccccc23)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G08 compound treatment 0.233 0.0398 1.15 0.222 0.0273 1.51 1.8794 0.9909 1917056 ChemDiv3_000844 FC(F)(F)COc1nc(nc(n1)N2CCCCC2)N(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G09 compound treatment 0.23 0.0368 1.06 0.222 0.0273 1.51 1.8183 0.9852 1584064 ChemDiv3_000845 Cc1ccccc1OCC(=O)NC(c2ccccc2)c3c(O)ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G10 compound treatment 0.235 0.0418 1.21 0.229 0.0343 1.9 2.194 0.9761 1318907 ChemDiv3_000846 CCCc1nc(N)c(C#N)c(c1CC)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G11 compound treatment 0.217 0.0238 0.69 0.224 0.0293 1.62 1.6316 0.9271 1607665 ChemDiv3_000847 O=C(NCCc1ccccc1)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G12 compound treatment 0.232 0.0388 1.12 0.23 0.0353 1.95 2.172 0.9652 1316192 ChemDiv3_000848 CCN(Cc1ccccc1)S(=O)(=O)c2cc(Cl)ccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G13 compound treatment 0.211 0.0178 0.51 0.208 0.0133 0.73 0.8833 0.9848 3117560 ChemDiv3_000849 Clc1ccc(/C=C/C(=O)Nc2nccs2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G14 compound treatment 0.198 0.00484 0.14 0.183 -0.0117 -0.65 -0.3598 -0.5424 1342653 ChemDiv3_000850 Clc1ccc2[nH]c(nc2c1)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G15 compound treatment 0.22 0.0268 0.77 0.244 0.0493 2.73 2.4752 0.8733 1360061 ChemDiv3_000851 CCOc1ccccc1C(=O)Nc2cccc(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G16 compound treatment 0.182 -0.0112 -0.32 0.2 0.00528 0.29 -0.0207 -0.0478 1160846 ChemDiv3_000852 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G17 compound treatment 0.187 -0.00616 -0.18 0.19 -0.00472 -0.26 -0.3101 -0.9823 3020907 ChemDiv3_000853 Cc1ccc(NC(=O)c2ccc(F)cc2)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G18 compound treatment 0.198 0.00484 0.14 0.207 0.0123 0.68 0.5792 0.8349 1569529 ChemDiv3_000854 Cc1ccc(NC(=O)c2nc[nH]c2C(=O)N3CCCCC3)c(c1)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G19 compound treatment 0.193 -1.56E-4 0.0 0.184 -0.0107 -0.59 -0.4225 -0.7125 1657157 ChemDiv3_000855 CC(C)(C)C(=O)NC(c1ccccc1)c2c(O)ccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G20 compound treatment 0.187 -0.00616 -0.18 0.201 0.00628 0.35 0.1203 0.3082 1709867 ChemDiv3_000856 COc1cccc(c1)C(=O)Nc2ccc3oc(nc3c2)c4cccc(I)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G21 compound treatment 0.205 0.0118 0.34 0.228 0.0333 1.84 1.5435 0.8241 1083894 ChemDiv3_000857 Clc1ccc(cc1)C(=O)NCCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G22 compound treatment 0.186 -0.00716 -0.21 0.196 0.00128 0.07 -0.0957 -0.4389 3117561 ChemDiv3_000858 COc1cccc(c1)C(C(F)(F)F)P(=O)(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G23 mock treatment 0.186 -0.00716 -0.21 0.194 -7.19E-4 -0.04 -0.174 -0.8282 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 G24 mock treatment 0.196 0.00284 0.08 0.19 -0.00472 -0.26 -0.1267 -0.4628 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H01 compound treatment 0.203 0.00984 0.28 0.194 -7.19E-4 -0.04 0.1725 0.6021 1366343 ChemDiv3_000859 CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H02 compound treatment 0.192 -0.00116 -0.03 0.196 0.00128 0.07 0.0266 0.3391 1584378 ChemDiv3_000860 CCOC(=O)Cc1csc(NC(=O)c2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H03 compound treatment 0.189 -0.00416 -0.12 0.191 -0.00372 -0.21 -0.2302 -0.9669 3117562 ChemDiv3_000861 CC(C)c1ccc(C)cc1OCC(=O)/C=C/2\Sc3ccccc3N2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H04 compound treatment 0.196 0.00284 0.08 0.194 -7.19E-4 -0.04 0.0298 0.3275 1622162 ChemDiv3_000862 Cc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H05 compound treatment 0.174 -0.0192 -0.55 0.204 0.00928 0.51 -0.0273 -0.0362 3117563 ChemDiv3_000863 Cc1ccc(cc1)S(=O)(=O)NN2C(=O)S/C(=C/c3ccccc3)/C2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H06 compound treatment 0.251 0.0578 1.67 0.27 0.0753 4.17 4.1242 0.9192 3020908 ChemDiv3_000864 CSc1ccc(/C=C\2/SC(=O)N(CNc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H07 compound treatment 0.187 -0.00616 -0.18 0.192 -0.00272 -0.15 -0.2318 -0.9966 1912608 ChemDiv3_000865 Oc1ccc(/N=C/c2c[nH]c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H08 compound treatment 0.236 0.0428 1.23 0.25 0.0553 3.06 3.036 0.9204 1623791 ChemDiv3_000866 Cc1ccc(NC(=O)c2ccc(cc2)c3ccccc3)nc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H09 compound treatment 0.185 -0.00816 -0.24 0.185 -0.00972 -0.54 -0.5465 -0.9311 3117564 ChemDiv3_000867 COc1cccc2cc(c3csc(Nc4cccc(c4)C(F)(F)F)n3)c(=O)oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H10 compound treatment 0.237 0.0438 1.26 0.242 0.0473 2.62 2.7434 0.9443 3020909 ChemDiv3_000868 CC(C)(C)c1ccc(cc1)C(=O)Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H11 compound treatment 0.198 0.00484 0.14 0.187 -0.00772 -0.43 -0.2033 -0.4524 1919894 ChemDiv3_000869 CCS(=O)(=O)C(=C(Nc1ccccc1)Nc2ccccc2)S(=O)(=O)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H12 compound treatment 0.189 -0.00416 -0.12 0.192 -0.00272 -0.15 -0.1911 -0.9936 1361150 ChemDiv3_000870 COC(=O)C(C(C)C)N1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H13 compound treatment 0.202 0.00884 0.25 0.197 0.00228 0.13 0.2695 0.9475 1526618 ChemDiv3_000871 Cc1c(Cl)cccc1NC(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H14 compound treatment 0.22 0.0268 0.77 0.272 0.0773 4.28 3.5706 0.8217 3118161 ChemDiv3_000872 O=C(Nc1ccc(cc1)c2nc3c(ccc4ccccc34)o2)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H15 compound treatment 0.213 0.0198 0.57 0.265 0.0703 3.89 3.1541 0.8025 1157871 ChemDiv3_000873 O=C(COc1ccc2c(cc(=O)oc2c1)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H16 compound treatment 0.173 -0.0202 -0.58 0.18 -0.0147 -0.81 -0.9867 -0.9863 3118162 ChemDiv3_000874 Nc1nnnn1/N=C\c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H17 compound treatment 0.194 8.44E-4 0.02 0.193 -0.00172 -0.1 -0.05 -0.5099 1288630 ChemDiv3_000875 CCOC(=O)c1ccccc1NS(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H18 compound treatment 0.159 -0.0342 -0.98 0.182 -0.0127 -0.7 -1.1937 -0.9865 1696480 ChemDiv3_000876 Cc1ccc(NCC(O)Cn2c3ccccc3c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H19 compound treatment 0.195 0.00184 0.05 0.205 0.0103 0.57 0.4398 0.7698 1434081 ChemDiv3_000877 CC(C)c1ccc(OCC(=O)NCC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H20 compound treatment 0.192 -0.00116 -0.03 0.191 -0.00372 -0.21 -0.1691 -0.8111 3020910 ChemDiv3_000878 CC1(C)CC(=O)C(=CNCc2ccco2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H21 compound treatment 0.2 0.00684 0.2 0.227 0.0323 1.79 1.4025 0.7805 1350794 ChemDiv3_000879 COc1ccc(OC(=O)c2cc3ccccc3o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H22 compound treatment 0.19 -0.00316 -0.09 0.195 2.81E-4 0.02 -0.0533 -0.5778 3020911 ChemDiv3_000880 O=c1[nH]nc(N2CCOCC2)c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H23 mock treatment 0.193 -1.56E-4 0.0 0.194 -7.19E-4 -0.04 -0.0313 -0.7822 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 H24 mock treatment 0.2 0.00684 0.2 0.193 -0.00172 -0.1 0.0722 0.3299 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I01 compound treatment 0.206 0.0128 0.37 0.203 0.00828 0.46 0.5858 0.9944 1682167 ChemDiv3_000881 CCOC(=O)C1=C(NC(=O)NC1c2ccc(OC)cc2)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I02 compound treatment 0.196 0.00284 0.08 0.199 0.00428 0.24 0.2255 0.8995 3020912 ChemDiv3_000882 C1CN(CCO1)c2ccc(C=Nn3cncn3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I03 compound treatment 0.227 0.0338 0.98 0.229 0.0343 1.9 2.031 0.9522 1588286 ChemDiv3_000883 CCOc1ccccc1N2C(=O)C3C(C(C=CC3c4ccccc4)c5ccccc5)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I04 compound treatment 0.204 0.0108 0.31 0.211 0.0163 0.9 0.858 0.8998 3118163 ChemDiv3_000884 Cc1ccc(C)c(c1)S(=O)(=O)NCCCn2ccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I05 compound treatment 0.19 -0.00316 -0.09 0.196 0.00128 0.07 -0.0142 -0.1231 1319250 ChemDiv3_000885 O=C(Nc1ccc2-c3ccc(NC(=O)C4CCCCC4)cc3S(=O)(=O)c2c1)C5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I06 compound treatment 0.184 -0.00916 -0.26 0.191 -0.00372 -0.21 -0.3321 -0.9924 3020913 ChemDiv3_000886 CC1NC(=O)NC1CCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I07 compound treatment 0.187 -0.00616 -0.18 0.195 2.81E-4 0.02 -0.1145 -0.6426 1370690 ChemDiv3_000887 CCC1CCCCN1C(=O)CN2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I08 compound treatment 0.194 8.44E-4 0.02 0.193 -0.00172 -0.1 -0.05 -0.5099 3020914 ChemDiv3_000888 CCC1(CC)Cc2ccccc2/C(=N/c3c(C)n(C)n(c4ccccc4)c3=O)/N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I09 compound treatment 0.195 0.00184 0.05 0.193 -0.00172 -0.1 -0.0297 -0.2723 3118164 ChemDiv3_000889 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I10 compound treatment 0.203 0.00984 0.28 0.191 -0.00372 -0.21 0.0551 0.1573 3118165 ChemDiv3_000890 COc1ccc(Cl)cc1NC(=O)c2nc3nc(cc(n3n2)C(F)(F)F)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I11 compound treatment 0.2 0.00684 0.2 0.199 0.00428 0.24 0.307 0.9959 1696086 ChemDiv3_000891 CCc1ccc(OCC(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I12 compound treatment 0.2 0.00684 0.2 0.194 -7.19E-4 -0.04 0.1114 0.5534 1643226 ChemDiv3_000892 OC(=O)CP(=O)(O)c1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I13 compound treatment 0.202 0.00884 0.25 0.197 0.00228 0.13 0.2695 0.9475 3118166 ChemDiv3_000893 Clc1ccccc1/C=C/C(=O)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I14 compound treatment 0.197 0.00384 0.11 0.204 0.00928 0.51 0.4415 0.8403 3020915 ChemDiv3_000894 COc1ccccc1/C=N\c2ccc3n(Cc4ccccc4)c(C)nc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I15 compound treatment 0.191 -0.00216 -0.06 0.198 0.00328 0.18 0.0844 0.44 1438926 ChemDiv3_000895 COC(=O)c1ccccc1NC(=O)c2ccccc2Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I16 compound treatment 0.196 0.00284 0.08 0.207 0.0123 0.68 0.5384 0.7867 1126074 ChemDiv3_000896 O=S(=O)(Cc1ccccc1)Nc2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I17 compound treatment 0.228 0.0348 1.0 0.254 0.0593 3.28 3.0295 0.8831 3118167 ChemDiv3_000897 Clc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I18 compound treatment 0.186 -0.00716 -0.21 0.196 0.00128 0.07 -0.0957 -0.4389 3118168 ChemDiv3_000898 O=C1CS/C(=N\c2ccccc2)/N1Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I19 compound treatment 0.191 -0.00216 -0.06 0.199 0.00428 0.24 0.1236 0.5045 1496753 ChemDiv3_000899 CC(=O)n1cc(c2ccncc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I20 compound treatment 0.193 -1.56E-4 0.0 0.189 -0.00572 -0.32 -0.2269 -0.7171 3118169 ChemDiv3_000900 CC(=O)NC(=O)c/1cc2ccccc2o\c1=N/c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I21 compound treatment 0.237 0.0438 1.26 0.235 0.0403 2.23 2.4695 0.9639 1085397 ChemDiv3_000901 Clc1ccccc1NC(=O)COc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I22 compound treatment 0.195 0.00184 0.05 0.206 0.0113 0.62 0.4789 0.7645 3020938 ChemDiv3_000902 CP(=O)(O)C(c1cccc(Cl)c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I23 mock treatment 0.189 -0.00416 -0.12 0.185 -0.00972 -0.54 -0.4649 -0.8439 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 I24 mock treatment 0.202 0.00884 0.25 0.189 -0.00572 -0.32 -0.0435 -0.1071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J01 compound treatment 0.278 0.0848 2.45 0.27 0.0753 4.17 4.6745 0.9678 3118170 ChemDiv3_000903 O=C1NC(=O)/C(=C\c2c3ccccc3cc4ccccc24)/C(=O)N1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J02 compound treatment 0.195 0.00184 0.05 0.212 0.0173 0.96 0.7137 0.7453 1538193 ChemDiv3_000904 Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J03 compound treatment 0.193 -1.56E-4 0.0 0.186 -0.00872 -0.48 -0.3443 -0.7137 3020939 ChemDiv3_000905 CC(C)C(=O)/C=C\1/Sc2ccccc2N1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J04 compound treatment 0.189 -0.00416 -0.12 0.194 -7.19E-4 -0.04 -0.1128 -0.8939 1399642 ChemDiv3_000906 CC(C)(C#CC(O)(c1ccccc1)c2ccccc2)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J05 compound treatment 0.208 0.0148 0.43 0.227 0.0323 1.79 1.5655 0.8524 3118171 ChemDiv3_000907 Clc1ccc(/C=C\2/SC(=O)N(NC(=O)c3ccccc3Cl)C2=S)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J06 compound treatment 0.223 0.0298 0.86 0.23 0.0353 1.95 1.9886 0.9322 1545446 ChemDiv3_000908 OC(=O)c1ccccc1n2c(=O)c3cc4c(=O)n(c5ccccc5C(=O)O)c(=O)c4cc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J07 compound treatment 0.179 -0.0142 -0.41 0.183 -0.0117 -0.65 -0.747 -0.9751 1642929 ChemDiv3_000909 C(N1CCN(Cc2ccccc2)C1c3c[nH]c4ccccc34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J08 compound treatment 0.181 -0.0122 -0.35 0.197 0.00228 0.13 -0.1585 -0.4256 3118172 ChemDiv3_000910 FC(F)(F)c1cccc(NC(=O)c2ccc(cc2)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J09 compound treatment 0.19 -0.00316 -0.09 0.19 -0.00472 -0.26 -0.2489 -0.9004 3020940 ChemDiv3_000911 Ic1cccc(/C=N/N2C(=O)C3C4C=CC(C3C2=O)C54CC5)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J10 compound treatment 0.208 0.0148 0.43 0.21 0.0153 0.85 0.9004 0.9502 3118173 ChemDiv3_000912 Cc1cc(I)ccc1NC(=O)c2ccc(cc2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J11 compound treatment 0.188 -0.00516 -0.15 0.186 -0.00872 -0.48 -0.4462 -0.884 1477505 ChemDiv3_000913 CCCS(=O)(=O)c1c(C(=O)OC)n2ccccc2c1S(=O)(=O)CCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J12 compound treatment 0.195 0.00184 0.05 0.201 0.00628 0.35 0.2833 0.8059 1130176 ChemDiv3_000914 Cc1cccc(NCN2C(=O)C3C4CC(C=C4)C3C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J13 compound treatment 0.226 0.0328 0.95 0.269 0.0743 4.11 3.5756 0.8478 3020941 ChemDiv3_000915 O=C/1OC(=N\C1=C/Nc2ccccn2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J14 compound treatment 0.189 -0.00416 -0.12 0.192 -0.00272 -0.15 -0.1911 -0.9936 1478515 ChemDiv3_000916 CCCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J15 compound treatment 0.218 0.0248 0.72 0.227 0.0323 1.79 1.7693 0.9195 3118174 ChemDiv3_000917 CC(C)(C)NC(=O)CCCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J16 compound treatment 0.188 -0.00516 -0.15 0.208 0.0133 0.73 0.4145 0.5529 3020942 ChemDiv3_000918 Brc1ccc(cc1)C2=N/C(=C\Nc3ccccc3)/C(=O)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J17 compound treatment 0.181 -0.0122 -0.35 0.186 -0.00872 -0.48 -0.5889 -0.9877 3118175 ChemDiv3_000919 OC(=O)CCCNc1n[nH]c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J18 compound treatment 0.186 -0.00716 -0.21 0.188 -0.00672 -0.37 -0.4087 -0.9614 1721267 ChemDiv3_000920 O=C1N(CN2CCCCC2)C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J19 compound treatment 0.191 -0.00216 -0.06 0.195 2.81E-4 0.02 -0.0329 -0.5142 1065790 ChemDiv3_000921 COc1ccc(NC(=S)NC2CCCCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J20 compound treatment 0.183 -0.0102 -0.29 0.19 -0.00472 -0.26 -0.3916 -0.9984 1923178 ChemDiv3_000922 CC1(C)CC(=O)C(=CNCC2CCCO2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J21 compound treatment 0.187 -0.00616 -0.18 0.315 0.12 6.66 4.5804 0.688 1623304 ChemDiv3_000923 Cc1ccc(OC(=O)c2cc3ccccc3o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J22 compound treatment 0.183 -0.0102 -0.29 0.183 -0.0117 -0.65 -0.6655 -0.9354 3118176 ChemDiv3_000924 CCOCc1c[nH]c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J23 mock treatment 0.188 -0.00516 -0.15 0.184 -0.0107 -0.59 -0.5244 -0.8578 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 J24 mock treatment 0.197 0.00384 0.11 0.193 -0.00172 -0.1 0.0111 0.076 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K01 compound treatment 0.198 0.00484 0.14 0.201 0.00628 0.35 0.3445 0.9197 1216806 ChemDiv3_000925 CC(=O)OCCn1c(=O)[nH]c(=O)c2nsnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K02 compound treatment 0.189 -0.00416 -0.12 0.186 -0.00872 -0.48 -0.4258 -0.8567 3118177 ChemDiv3_000926 CC(C)(C)c1cc(Cl)c(O)c(/N=C/c2ccccc2O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K03 compound treatment 0.228 0.0348 1.0 0.218 0.0233 1.29 1.621 0.9924 1915945 ChemDiv3_000927 CCOC(=O)/C=C(\C)/N1N=C2C(CCc3cc(OC)ccc23)C1c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K04 compound treatment 0.198 0.00484 0.14 0.204 0.00928 0.51 0.4618 0.8678 1496403 ChemDiv3_000928 Cc1cn(cn1)S(=O)(=O)c2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K05 compound treatment 0.173 -0.0202 -0.58 0.18 -0.0147 -0.81 -0.9867 -0.9863 1637460 ChemDiv3_000929 CCOc1cc(ccc1O)c2cc(C)c3c(ccc4ccccc43)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K06 compound treatment 0.205 0.0118 0.34 0.206 0.0113 0.62 0.6828 0.9597 3020943 ChemDiv3_000930 CCC1=C/C(=C/N(C)c2ccccc2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K07 compound treatment 0.181 -0.0122 -0.35 0.193 -0.00172 -0.1 -0.315 -0.8676 1083865 ChemDiv3_000931 FC(F)(F)c1cccc(NC(=O)c2ccco2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K08 compound treatment 0.195 0.00184 0.05 0.191 -0.00372 -0.21 -0.1079 -0.5078 1678628 ChemDiv3_000932 NCCCc1nc2cc3ccccc3cc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K09 compound treatment 0.182 -0.0112 -0.32 0.188 -0.00672 -0.37 -0.4902 -0.9974 3118178 ChemDiv3_000933 CN(C)c1n[nH]c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K10 compound treatment 0.199 0.00584 0.17 0.202 0.00728 0.4 0.404 0.9251 1535139 ChemDiv3_000934 NC(=O)C1CCN(CC1)S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K11 compound treatment 0.191 -0.00216 -0.06 0.188 -0.00672 -0.37 -0.3068 -0.814 3020944 ChemDiv3_000935 NN1C(=O)/C(=C\c2ccccc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K12 compound treatment 0.208 0.0148 0.43 0.199 0.00428 0.24 0.47 0.9611 1729835 ChemDiv3_000936 C(Cn1c(Cc2ccccc2)nc3ccccc13)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K13 compound treatment 0.187 -0.00616 -0.18 0.2 0.00528 0.29 0.0812 0.2374 3020945 ChemDiv3_000937 CC1CCN(CC1)C(=O)/C=C/c2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K14 compound treatment 0.202 0.00884 0.25 0.198 0.00328 0.18 0.3086 0.9862 3118311 ChemDiv3_000938 Cc1nc2cc(/N=C\c3ccc(Cl)cc3)ccc2n1Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K15 compound treatment 0.211 0.0178 0.51 0.205 0.0103 0.57 0.7659 0.9987 3020946 ChemDiv3_000939 CCCCc1ccc(NC(=O)CC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K16 compound treatment 0.195 0.00184 0.05 0.194 -7.19E-4 -0.04 0.0095 0.1425 1129901 ChemDiv3_000940 O=S(=O)(Cc1ccccc1)Nn2cnnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K17 compound treatment 0.194 8.44E-4 0.02 0.208 0.0133 0.73 0.5368 0.7301 3020947 ChemDiv3_000941 CC(NC(=O)/C=C/c1ccccc1Cl)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K18 compound treatment 0.301 0.108 3.11 0.328 0.133 7.37 7.4124 0.9262 3020310 ChemDiv3_000942 CCOc1ccc(OCCSc2nc3ccccc3n2Cc4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K19 compound treatment 0.191 -0.00216 -0.06 0.184 -0.0107 -0.59 -0.4633 -0.777 1632334 ChemDiv3_000943 CCOC(=O)c1ccccc1NC(=O)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K20 compound treatment 0.21 0.0168 0.49 0.208 0.0133 0.73 0.8629 0.9798 3118312 ChemDiv3_000944 CCOc1cccc2cc(C(=O)N)/c(=N/Cc3ccccc3)/oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K21 compound treatment 0.188 -0.00516 -0.15 0.192 -0.00272 -0.15 -0.2115 -1.0 1564768 ChemDiv3_000945 COC(=O)c1cccc(NC(=O)COc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K22 compound treatment 0.201 0.00784 0.23 0.206 0.0113 0.62 0.6012 0.9056 1122886 ChemDiv3_000946 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K23 mock treatment 0.189 -0.00416 -0.12 0.188 -0.00672 -0.37 -0.3476 -0.8899 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 K24 mock treatment 0.196 0.00284 0.08 0.204 0.00928 0.51 0.4211 0.8097 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L01 compound treatment 0.21 0.0168 0.49 0.209 0.0143 0.79 0.902 0.9726 1725902 ChemDiv3_000947 CCOC(=O)CSc1nc2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L02 compound treatment 0.233 0.0398 1.15 0.23 0.0353 1.95 2.1924 0.968 3118313 ChemDiv3_000948 Clc1cccc(c1)C2OCC3(CO2)COC(OC3)c4cccc(Cl)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L03 compound treatment 0.215 0.0218 0.63 0.217 0.0223 1.23 1.3169 0.9513 3020311 ChemDiv3_000949 Clc1ccc(/C=C\2/C=C(OC2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L04 compound treatment 0.185 -0.00816 -0.24 0.193 -0.00172 -0.1 -0.2335 -0.9207 1215566 ChemDiv3_000950 COc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L05 compound treatment 0.191 -0.00216 -0.06 0.206 0.0113 0.62 0.3974 0.6336 1482448 ChemDiv3_000951 Clc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L06 compound treatment 0.184 -0.00916 -0.26 0.189 -0.00572 -0.32 -0.4104 -0.9959 3118314 ChemDiv3_000952 O=C1CCC(=O)N1c2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L07 compound treatment 0.201 0.00784 0.23 0.196 0.00128 0.07 0.21 0.8863 1240764 ChemDiv3_000953 Oc1ccccc1C2N(Cc3ccccc3)CCN2Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L08 compound treatment 0.199 0.00584 0.17 0.208 0.0133 0.73 0.6387 0.8472 1351151 ChemDiv3_000954 Clc1c(sc2ccccc12)C(=O)NCc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L09 compound treatment 0.203 0.00984 0.28 0.199 0.00428 0.24 0.3681 0.996 1921190 ChemDiv3_000955 Nc1nnc(CCS(=O)(=O)c2ccc(Br)cc2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L10 compound treatment 0.196 0.00284 0.08 0.198 0.00328 0.18 0.1863 0.9354 1668007 ChemDiv3_000956 O=C(Nc1cccnc1)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L11 compound treatment 0.198 0.00484 0.14 0.2 0.00528 0.29 0.3053 0.9429 3118315 ChemDiv3_000957 CN1CNC(=NS(=O)(=O)c2ccc(C)cc2)NC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L12 compound treatment 0.191 -0.00216 -0.06 0.196 0.00128 0.07 0.0062 0.0656 1733849 ChemDiv3_000958 COC(=O)c1ccc(NC(=O)C2C(C3CCC2C3)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L13 compound treatment 0.206 0.0128 0.37 0.199 0.00428 0.24 0.4293 0.9767 3020312 ChemDiv3_000959 O=C/1OC(=N\C1=C/N2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L14 compound treatment 0.197 0.00384 0.11 0.188 -0.00672 -0.37 -0.1845 -0.4757 1222654 ChemDiv3_000960 CCCOc1ccc(cc1)C(=O)Nc2ccc-3c(Cc4ccccc43)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L15 compound treatment 0.207 0.0138 0.4 0.198 0.00328 0.18 0.4105 0.9365 3020313 ChemDiv3_000961 Cc1cccc(/N=C/2\SCC(=O)N2c3cccc(C)c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L16 compound treatment 0.192 -0.00116 -0.03 0.197 0.00228 0.13 0.0657 0.5032 3118316 ChemDiv3_000962 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2NC(=O)CCN3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L17 compound treatment 0.17 -0.0232 -0.67 0.228 0.0333 1.84 0.8302 0.4238 3020314 ChemDiv3_000963 CCCOC(=O)c1ccc(NC(=O)/C=C/c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L18 compound treatment 0.196 0.00284 0.08 0.228 0.0333 1.84 1.3601 0.7379 3118317 ChemDiv3_000964 CCCCN1C(=O)/C(=C/N(C(=O)C)c2ccccc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L19 compound treatment 0.198 0.00484 0.14 0.199 0.00428 0.24 0.2662 0.9682 1677249 ChemDiv3_000965 CCc1cccc(C)c1NC(=O)C2COc3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L20 compound treatment 0.198 0.00484 0.14 0.206 0.0113 0.62 0.5401 0.8444 3118318 ChemDiv3_000966 COc1ccc(CNC=C2C(=O)CC(C)(C)CC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L21 compound treatment 0.182 -0.0112 -0.32 0.152 -0.0427 -2.36 -1.8987 -0.796 3118319 ChemDiv3_000967 Clc1ccc(/C=C/2\SC(=O)N(CC(=O)Nc3cccnc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L22 compound treatment 0.194 8.44E-4 0.02 0.198 0.00328 0.18 0.1456 0.7947 3020315 ChemDiv3_000968 CN(/C(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L23 mock treatment 0.187 -0.00616 -0.18 0.202 0.00728 0.4 0.1594 0.3621 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 L24 mock treatment 0.195 0.00184 0.05 0.191 -0.00372 -0.21 -0.1079 -0.5078 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M01 compound treatment 0.197 0.00384 0.11 0.194 -7.19E-4 -0.04 0.0502 0.4266 3118320 ChemDiv3_000969 OC(=O)c1ccc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M02 compound treatment 0.204 0.0108 0.31 0.206 0.0113 0.62 0.6624 0.9489 3020316 ChemDiv3_000970 Fc1ccc(cc1)c2nc3cc(/N=C/C=C/c4ccc5OCOc5c4)ccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M03 compound treatment 0.22 0.0268 0.77 0.224 0.0293 1.62 1.6927 0.9428 3118321 ChemDiv3_000971 COc1ccc2CC/C(=C\c3ccc(cc3)N(C)C)/C(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M04 compound treatment 0.192 -0.00116 -0.03 0.196 0.00128 0.07 0.0266 0.3391 1918339 ChemDiv3_000972 CC(C)(C)S(=O)(=O)c1ccc(s1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M05 compound treatment 0.193 -1.56E-4 0.0 0.192 -0.00272 -0.15 -0.1096 -0.728 1679374 ChemDiv3_000973 CCc1ccc(cc1)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M06 compound treatment 0.237 0.0438 1.26 0.232 0.0373 2.06 2.3522 0.9723 3118322 ChemDiv3_000974 CCC1=C/C(=C\c2ccc3OCOc3c2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M07 compound treatment 0.204 0.0108 0.31 0.196 0.00128 0.07 0.2711 0.846 3118323 ChemDiv3_000975 Brc1ccc2NC(=O)/C(=C/3\SC(=S)N(C3=O)c4cccc(Br)c4)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M08 compound treatment 0.2 0.00684 0.2 0.213 0.0183 1.01 0.8547 0.8294 1260425 ChemDiv3_000976 OC(=O)c1cncc(OC(=O)OCc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M09 compound treatment 0.189 -0.00416 -0.12 0.203 0.00828 0.46 0.2393 0.5053 1445337 ChemDiv3_000977 O=C(CCN1C(=O)c2ccccc2C1=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M10 compound treatment 0.197 0.00384 0.11 0.194 -7.19E-4 -0.04 0.0502 0.4266 1228370 ChemDiv3_000978 COc1ccc(cc1)S(=O)(=O)N2CCCCC2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M11 compound treatment 0.1 -0.0932 -2.69 0.102 -0.0927 -5.13 -5.5261 -0.9544 1353970 ChemDiv3_000979 CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(OC)cc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M12 compound treatment 0.191 -0.00216 -0.06 0.195 2.81E-4 0.02 -0.0329 -0.5142 3020317 ChemDiv3_000980 Brc1ccc(/C=N/c2nc3ccccc3n2CCN4CCCCC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M13 compound treatment 0.193 -1.56E-4 0.0 0.193 -0.00172 -0.1 -0.0704 -0.7398 1731333 ChemDiv3_000981 CCOC(=O)c1cccc(NC(=O)c2ccccc2Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M14 compound treatment 0.194 8.44E-4 0.02 0.201 0.00628 0.35 0.2629 0.7547 3020318 ChemDiv3_000982 CN(C)c1ccc(/C=N/c2ccc3n(cnc3c2)c4ccc(C)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M15 compound treatment 0.187 -0.00616 -0.18 0.191 -0.00372 -0.21 -0.271 -0.9973 1678613 ChemDiv3_000983 CCOc1ccccc1C(=O)Nc2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M16 compound treatment 0.198 0.00484 0.14 0.198 0.00328 0.18 0.2271 0.9916 1685159 ChemDiv3_000984 CC1CC(C)CN(C1)C(=O)c2c(C)onc2c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M17 compound treatment 0.195 0.00184 0.05 0.19 -0.00472 -0.26 -0.147 -0.5519 3020319 ChemDiv3_000985 CC(NC(=O)/C=C/c1ccc2OCOc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M18 compound treatment 0.202 0.00884 0.25 0.228 0.0333 1.84 1.4823 0.7974 3118324 ChemDiv3_000986 CCOc1ccc(OCCSc2nc(=O)cc(C)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M19 compound treatment 0.189 -0.00416 -0.12 0.194 -7.19E-4 -0.04 -0.1128 -0.8939 1635077 ChemDiv3_000987 NC(=O)CCN1C(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M20 compound treatment 0.191 -0.00216 -0.06 0.187 -0.00772 -0.43 -0.3459 -0.8016 1419414 ChemDiv3_000988 C(CN1CCOCC1)Cc2ccc(COc3ccccc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M21 compound treatment 0.23 0.0368 1.06 0.213 0.0183 1.01 1.4661 0.9997 1606786 ChemDiv3_000989 COC(=O)c1ccccc1NC(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M22 compound treatment 0.203 0.00984 0.28 0.157 -0.0377 -2.09 -1.2751 -0.6054 1273253 ChemDiv3_000990 CNS(=O)(=O)c1ccc-2c(c1)C(=NO)c3cc(ccc32)S(=O)(=O)NC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M23 mock treatment 0.192 -0.00116 -0.03 0.188 -0.00672 -0.37 -0.2864 -0.7674 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 M24 mock treatment 0.209 0.0158 0.46 0.195 2.81E-4 0.02 0.3339 0.7308 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N01 compound treatment 0.207 0.0138 0.4 0.223 0.0283 1.56 1.3886 0.8599 1426304 ChemDiv3_000991 Cc1cc(C)cc(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N02 compound treatment 0.198 0.00484 0.14 0.192 -0.00272 -0.15 -0.0076 -0.0373 3020320 ChemDiv3_000992 Brc1ccc(cc1)C2OCC(CO2)OC(=O)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N03 compound treatment 0.166 -0.0272 -0.78 0.155 -0.0397 -2.2 -2.1074 -0.9034 1721013 ChemDiv3_000993 Clc1ccc(cc1Cl)C(=O)NCCc2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N04 compound treatment 0.188 -0.00516 -0.15 0.21 0.0153 0.85 0.4928 0.574 3020321 ChemDiv3_000994 Brc1ccc(cc1)S(=O)(=O)/N=C(\Nc2ccccc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N05 compound treatment 0.195 0.00184 0.05 0.199 0.00428 0.24 0.2051 0.8447 1559580 ChemDiv3_000995 CCOC(=O)C1=C(C)N(C)C(=O)NC1c2ccccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N06 compound treatment 0.2 0.00684 0.2 0.192 -0.00272 -0.15 0.0331 0.1335 3020344 ChemDiv3_000996 CSc1ccc(/C=c\2/sc3nc4c(C)c(C)ccc4n3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N07 compound treatment 0.204 0.0108 0.31 0.217 0.0223 1.23 1.0927 0.8592 1921413 ChemDiv3_000997 CC(=O)Nc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N08 compound treatment 0.196 0.00284 0.08 0.2 0.00528 0.29 0.2646 0.8718 1649360 ChemDiv3_000998 CC(C)c1ccc(NC(=O)c2cccnc2Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N09 compound treatment 0.193 -1.56E-4 0.0 0.199 0.00428 0.24 0.1643 0.6935 1551746 ChemDiv3_000999 CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N10 compound treatment 0.174 -0.0192 -0.55 0.242 0.0473 2.62 1.4594 0.5458 3118325 ChemDiv3_001000 Oc1ccccc1NC(=S)NC(=O)/C=C/c2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N11 compound treatment 0.198 0.00484 0.14 0.202 0.00728 0.4 0.3836 0.8997 3118597 ChemDiv3_001001 NC(=NS(=O)(=O)c1ccc(NC(=O)OC2CCCC2)cc1)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N12 compound treatment 0.193 -1.56E-4 0.0 0.195 2.81E-4 0.02 0.0078 0.4827 1270195 ChemDiv3_001002 CC(N1C(=O)C2C3CC(C=C3)C2C1=O)C(=O)OCC(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N13 compound treatment 0.203 0.00984 0.28 0.211 0.0163 0.9 0.8376 0.8869 3118453 ChemDiv3_001003 O=S(=O)(/N=C(\OC1CCCCC1)/c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N14 compound treatment 0.162 -0.0312 -0.9 0.171 -0.0237 -1.31 -1.563 -0.9829 1241887 ChemDiv3_001004 CCCOc1cccc(c1)C(=O)Nc2ccc(cc2)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N15 compound treatment 0.215 0.0218 0.63 0.323 0.128 7.1 5.4641 0.7668 3020346 ChemDiv3_001005 COc1ccccc1N2C(=O)S/C(=C\c3ccccc3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N16 compound treatment 0.19 -0.00316 -0.09 0.185 -0.00972 -0.54 -0.4446 -0.8151 1373892 ChemDiv3_001006 CC(=C)Cn1c(SCC(=O)NN)nc2ccccc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N17 compound treatment 0.196 0.00284 0.08 0.197 0.00228 0.13 0.1472 0.9781 1493653 ChemDiv3_001007 CC(C)c1ccccc1NC(=O)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N18 compound treatment 0.264 0.0708 2.04 0.397 0.202 11.19 9.3579 0.8225 3118454 ChemDiv3_001008 CC(=O)N(/C=C/1\SC(=S)N(Cc2ccccc2)C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N19 compound treatment 0.199 0.00584 0.17 0.196 0.00128 0.07 0.1692 0.926 1232650 ChemDiv3_001009 CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N20 compound treatment 0.19 -0.00316 -0.09 0.193 -0.00172 -0.1 -0.1316 -0.9998 3118455 ChemDiv3_001010 CC1(C)CC(=O)C(=CNCc2cccnc2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N21 compound treatment 0.201 0.00784 0.23 0.196 0.00128 0.07 0.21 0.8863 3118456 ChemDiv3_001011 CN1CCN(CC1)NC(=O)CN2C(=O)S/C(=C/c3ccc(Cl)cc3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N22 compound treatment 0.188 -0.00516 -0.15 0.184 -0.0107 -0.59 -0.5244 -0.8578 1118985 ChemDiv3_001012 COc1ccccc1NC(=O)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N23 mock treatment 0.199 0.00584 0.17 0.189 -0.00572 -0.32 -0.1046 -0.2919 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 N24 mock treatment 0.194 8.44E-4 0.02 0.199 0.00428 0.24 0.1847 0.7756 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O01 compound treatment 0.234 0.0408 1.18 0.194 -7.19E-4 -0.04 0.8043 0.6828 3118457 ChemDiv3_001013 COC(=O)CNC(c1ccccc1)c2cc(Br)ccc2NC(=O)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O02 compound treatment 0.213 0.0198 0.57 0.217 0.0223 1.23 1.2762 0.939 3020347 ChemDiv3_001014 OC(=O)c1ccc(cc1)c2ccc(/C=C/3\Sc4ccccc4C3=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O03 compound treatment 0.19 -0.00316 -0.09 0.199 0.00428 0.24 0.1032 0.4066 1433689 ChemDiv3_001015 COc1ccc(cc1OC)C2CC(=NN2C=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O04 compound treatment 0.198 0.00484 0.14 0.197 0.00228 0.13 0.188 0.9987 1216374 ChemDiv3_001016 CC1(C)CC(=CC(C)(C)N1)c2ccc(s2)C3=CC(C)(C)NC(C)(C)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O05 compound treatment 0.186 -0.00716 -0.21 0.191 -0.00372 -0.21 -0.2913 -1.0 1687051 ChemDiv3_001017 Oc1cccc(c1)c2nc3ccc4ccccc4c3c5CCCCc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O06 compound treatment 0.213 0.0198 0.57 0.229 0.0343 1.9 1.7456 0.8811 3020348 ChemDiv3_001018 CCc1cc2c[n+](sc2s1)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O07 compound treatment 0.19 -0.00316 -0.09 0.199 0.00428 0.24 0.1032 0.4066 1282936 ChemDiv3_001019 Cc1cc(=O)oc2cc(OCC(=O)O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O08 compound treatment 0.195 0.00184 0.05 0.199 0.00428 0.24 0.2051 0.8447 1606633 ChemDiv3_001020 CC(=O)Oc1cncc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O09 compound treatment 0.181 -0.0122 -0.35 0.213 0.0183 1.01 0.4675 0.4367 1192059 ChemDiv3_001021 O=C(NCc1ccccc1)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O10 compound treatment 0.197 0.00384 0.11 0.194 -7.19E-4 -0.04 0.0502 0.4266 1475559 ChemDiv3_001022 COc1ccc(cc1)C(=O)NCC#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O11 compound treatment 0.234 0.0408 1.18 0.231 0.0363 2.01 2.2519 0.9677 1080178 ChemDiv3_001023 Clc1ccc(cc1)C(=O)NC(=S)Nc2ccccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O12 compound treatment 0.179 -0.0142 -0.41 0.185 -0.00972 -0.54 -0.6687 -0.9907 3118458 ChemDiv3_001024 Clc1ccc(/C=N/c2nc3ccccc3n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O13 compound treatment 0.183 -0.0102 -0.29 0.197 0.00228 0.13 -0.1177 -0.3693 1649330 ChemDiv3_001025 O=C(CNC(=O)c1ccccc1)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O14 compound treatment 0.198 0.00484 0.14 0.201 0.00628 0.35 0.3445 0.9197 3118459 ChemDiv3_001026 COc1ccccc1n2cnc3cc(/N=C/c4ccccc4O)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O15 compound treatment 0.198 0.00484 0.14 0.197 0.00228 0.13 0.188 0.9987 1328150 ChemDiv3_001027 Cc1ccc(cc1)N(C2CS(=O)(=O)CC2OC(=O)c3ccccc3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O16 compound treatment 0.201 0.00784 0.23 0.246 0.0513 2.84 2.1662 0.761 1283075 ChemDiv3_001028 COc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O17 compound treatment 0.186 -0.00716 -0.21 0.197 0.00228 0.13 -0.0566 -0.234 3118460 ChemDiv3_001029 Cc1ccccc1NC(=O)/C=C/c2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O18 compound treatment 0.204 0.0108 0.31 0.195 2.81E-4 0.02 0.232 0.7414 1317231 ChemDiv3_001030 NNC(=O)CNC(=O)C1COc2ccccc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O19 compound treatment 0.192 -0.00116 -0.03 0.201 0.00628 0.35 0.2222 0.6364 1195157 ChemDiv3_001031 COc1ccc(CCNC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O20 compound treatment 0.163 -0.0302 -0.87 0.189 -0.00572 -0.32 -0.8383 -0.9063 3020350 ChemDiv3_001032 OC(=O)C/1=NN(C(=O)\C1=C/c2c[nH]c3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O21 compound treatment 0.2 0.00684 0.2 0.197 0.00228 0.13 0.2287 0.9767 1154870 ChemDiv3_001033 COc1ccc(NC(=O)COc2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O22 compound treatment 0.233 0.0398 1.15 0.201 0.00628 0.35 1.0578 0.8816 1195792 ChemDiv3_001034 CCNS(=O)(=O)c1ccc-2c(c1)C(=O)c3cc(ccc32)S(=O)(=O)NCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O23 mock treatment 0.185 -0.00816 -0.24 0.183 -0.0117 -0.65 -0.6247 -0.9058 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 O24 mock treatment 0.212 0.0188 0.54 0.202 0.00728 0.4 0.6689 0.9892 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P01 compound treatment 0.232 0.0388 1.12 0.236 0.0413 2.28 2.4067 0.9462 1266216 ChemDiv3_001035 Cc1cccc(C)c1OC(=O)CN2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P02 compound treatment 0.217 0.0238 0.69 0.234 0.0393 2.17 2.0228 0.8874 3118461 ChemDiv3_001036 Cc1ccccc1OCCn2c(S)nc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P03 compound treatment 0.199 0.00584 0.17 0.215 0.0203 1.12 0.9126 0.8042 1270060 ChemDiv3_001037 O=C(NC1CCCC1)c2cc3nc(cc(c4ccccc4)n3n2)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P04 compound treatment 0.19 -0.00316 -0.09 0.197 0.00228 0.13 0.0249 0.1602 3020351 ChemDiv3_001038 Cc1ccccc1N/C(=N\S(=O)(=O)c2ccccc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P05 compound treatment 0.217 0.0238 0.69 0.237 0.0423 2.34 2.1402 0.8777 1725017 ChemDiv3_001039 COc1ccc(CC(C)CC(=O)Nc2ccc(I)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P06 compound treatment 0.211 0.0178 0.51 0.225 0.0303 1.68 1.5484 0.8835 1202851 ChemDiv3_001040 Nc1c(C#N)c(c(C#N)c2nc3ccccc3n12)c4ccccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P07 compound treatment 0.202 0.00884 0.25 0.205 0.0103 0.57 0.5825 0.9344 1528263 ChemDiv3_001041 COc1ccc(NCC(O)Cn2c3ccc(Cl)cc3c4cc(Cl)ccc24)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P08 compound treatment 0.192 -0.00116 -0.03 0.196 0.00128 0.07 0.0266 0.3391 1730700 ChemDiv3_001042 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Br)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P09 compound treatment 0.199 0.00584 0.17 0.202 0.00728 0.4 0.404 0.9251 3020380 ChemDiv3_001043 COc1ccc-2c(c1)C(=NN)c3cc(OC)ccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P10 compound treatment 0.214 0.0208 0.6 0.219 0.0243 1.34 1.3748 0.9342 3118462 ChemDiv3_001044 OC(=O)CCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3Cl)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P11 compound treatment 0.195 0.00184 0.05 0.2 0.00528 0.29 0.2442 0.8222 1544835 ChemDiv3_001045 CC(C)OC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P12 compound treatment 0.189 -0.00416 -0.12 0.194 -7.19E-4 -0.04 -0.1128 -0.8939 3118463 ChemDiv3_001046 CCN1/C(=C\2/SC(=S)N(N)C2=O)/C=Cc3cc(C)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P13 compound treatment 0.225 0.0318 0.92 0.232 0.0373 2.06 2.1076 0.9335 3118464 ChemDiv3_001047 CCS(=O)(=O)CCc1nnc(NC(=O)Nc2cccc(c2)C(F)(F)F)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P14 compound treatment 0.222 0.0288 0.83 0.23 0.0353 1.95 1.9682 0.9276 1403310 ChemDiv3_001048 CCOc1ccc(NC(=O)c2cc3ccccc3o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P15 compound treatment 0.206 0.0128 0.37 0.205 0.0103 0.57 0.664 0.9783 3118465 ChemDiv3_001049 COc1ccc(/C=C/2\SC(=O)N(C2=O)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P16 compound treatment 0.208 0.0148 0.43 0.273 0.0783 4.33 3.3652 0.7732 3020381 ChemDiv3_001050 CN(C)c1ccc(/C=C/c2ccncc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P17 compound treatment 0.211 0.0178 0.51 0.213 0.0183 1.01 1.0789 0.9508 1724755 ChemDiv3_001051 CCc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P18 compound treatment 0.203 0.00984 0.28 0.218 0.0233 1.29 1.1115 0.8427 3020382 ChemDiv3_001052 CN1C(=O)/C(=C/Nc2ccccc2)/OC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P19 compound treatment 0.199 0.00584 0.17 0.205 0.0103 0.57 0.5213 0.8788 1157486 ChemDiv3_001053 Cc1cccc(NC(=O)CCOc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P20 compound treatment 0.19 -0.00316 -0.09 0.192 -0.00272 -0.15 -0.1707 -0.971 1218521 ChemDiv3_001054 CCOP(=S)(OCC)SCSn1c(=O)oc2cc(Cl)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P21 compound treatment 0.205 0.0118 0.34 0.204 0.00928 0.51 0.6045 0.9803 3118466 ChemDiv3_001055 O=C/1N(C(=S)S\C1=C\c2cccs2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P22 compound treatment 0.124 -0.0692 -1.99 0.192 -0.00272 -0.15 -1.5158 -0.7583 3020383 ChemDiv3_001056 CC(Oc1ccc(Br)cc1)C(=O)NN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P23 mock treatment 0.158 -0.0352 -1.01 0.203 0.00828 0.46 -0.3925 -0.353 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2003 P24 mock treatment 0.181 -0.0122 -0.35 0.212 0.0173 0.96 0.4284 0.4206 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A01 compound treatment 0.216 0.0198 0.57 0.232 0.0364 2.02 1.8274 0.8727 1702421 ChemDiv3_001057 CCc1nccn1C(=O)CCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A02 compound treatment 0.203 0.00675 0.19 0.212 0.0164 0.91 0.78 0.8395 1479194 ChemDiv3_001058 Clc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A03 compound treatment 0.218 0.0217 0.63 0.214 0.0184 1.02 1.1639 0.9728 1673755 ChemDiv3_001059 Cc1ccc(cc1NC(=O)c2ccccc2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A04 compound treatment 0.22 0.0238 0.68 0.225 0.0294 1.63 1.635 0.9259 3118598 ChemDiv3_001060 CC1=Nc2ccc(cc2C1(C)C)C(F)(F)F.[O-][N+](=O)c1cc([N+](=O)[O-])c([O-])c(c1)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A05 compound treatment 0.197 7.5E-4 0.02 0.201 0.00542 0.3 0.2273 0.7561 1545532 ChemDiv3_001061 Cc1ccccc1NC(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A06 compound treatment 0.211 0.0147 0.43 0.206 0.0104 0.58 0.7083 0.9888 1235446 ChemDiv3_001062 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)Oc3ccccc3)S(=O)(=O)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A07 compound treatment 0.224 0.0278 0.8 0.242 0.0464 2.57 2.3817 0.8854 3118599 ChemDiv3_001063 CC1C(Cc2ccc(C)cc2)C(=O)N(C1=O)c3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A08 compound treatment 0.203 0.00675 0.19 0.196 4.19E-4 0.02 0.154 0.7859 1351878 ChemDiv3_001064 CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)n2nc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A09 compound treatment 0.191 -0.00525 -0.15 0.181 -0.0146 -0.81 -0.6775 -0.8253 1662979 ChemDiv3_001065 CCCc1cc2c(=O)c(c(C)oc2cc1OC(=O)C)c3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A10 compound treatment 0.211 0.0147 0.43 0.198 0.00242 0.13 0.3953 0.8868 1457143 ChemDiv3_001066 Cc1ccc(cc1)S(=O)(=O)N2C(C3CC2C=C3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A11 compound treatment 0.256 0.0597 1.72 0.272 0.0764 4.23 4.2076 0.9216 3020384 ChemDiv3_001067 O=C/1OC(=N\C1=C/C=C/c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A12 compound treatment 0.225 0.0288 0.83 0.233 0.0374 2.07 2.0499 0.9192 3118600 ChemDiv3_001068 Clc1ccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(Cl)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A13 compound treatment 0.194 -0.00225 -0.06 0.196 4.19E-4 0.02 -0.0294 -0.4276 3020385 ChemDiv3_001069 CC(C)n1c(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A14 compound treatment 0.206 0.00975 0.28 0.201 0.00542 0.3 0.4107 0.9995 1226119 ChemDiv3_001070 Brc1ccc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A15 compound treatment 0.214 0.0177 0.51 0.252 0.0564 3.12 2.5691 0.8122 3020386 ChemDiv3_001071 N#Cc1c(/N=C/c2ccccc2)sc3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A16 compound treatment 0.192 -0.00425 -0.12 0.198 0.00242 0.13 0.008 0.0443 3118601 ChemDiv3_001072 CCC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A17 compound treatment 0.198 0.00175 0.05 0.196 4.19E-4 0.02 0.0521 0.9379 1259740 ChemDiv3_001073 COc1ccc(cc1)C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A18 compound treatment 0.172 -0.0243 -0.7 0.507 0.311 17.23 11.6897 0.6779 3020387 ChemDiv3_001074 CC[n+]1c(/C=C/N(C)c2ccccc2)sc3ccc(OC)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A19 compound treatment 0.201 0.00475 0.14 0.206 0.0104 0.58 0.5045 0.8514 1267587 ChemDiv3_001075 CCOc1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A20 compound treatment 0.206 0.00975 0.28 0.265 0.0694 3.84 2.9147 0.7568 3020388 ChemDiv3_001076 CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)/Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A21 compound treatment 0.194 -0.00225 -0.06 0.185 -0.0106 -0.59 -0.4598 -0.7807 3118602 ChemDiv3_001077 Cc1n[nH]c(=S)n(/N=C/c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A22 compound treatment 0.189 -0.00725 -0.21 0.197 0.00142 0.08 -0.0922 -0.4131 1512849 ChemDiv3_001078 COc1ccccc1OC(C)C(=O)NN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A23 mock treatment 0.199 0.00275 0.08 0.199 0.00342 0.19 0.1898 0.9254 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 A24 mock treatment 0.216 0.0198 0.57 0.244 0.0484 2.68 2.2969 0.8386 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B01 compound treatment 0.215 0.0187 0.54 0.218 0.0224 1.24 1.2593 0.9307 3118603 ChemDiv3_001079 Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(NCCO)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B02 compound treatment 0.194 -0.00225 -0.06 0.202 0.00642 0.36 0.2053 0.5686 1487953 ChemDiv3_001080 COC(=O)c1c(NC(=O)C(C)C)sc2CCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B03 compound treatment 0.265 0.0688 1.98 0.25 0.0544 3.01 3.5303 0.9794 1608654 ChemDiv3_001081 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B04 compound treatment 0.215 0.0187 0.54 0.221 0.0254 1.41 1.3766 0.9137 1203988 ChemDiv3_001082 Cc1ccc(C)n1c2cccc(N)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B05 compound treatment 0.183 -0.0133 -0.38 0.183 -0.0126 -0.7 -0.7622 -0.9601 1593401 ChemDiv3_001083 CCCCn1c(S)nc2n(C)c(=O)[nH]c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B06 compound treatment 0.216 0.0198 0.57 0.217 0.0214 1.19 1.2405 0.9435 3020389 ChemDiv3_001084 OC(=O)c1ccc(/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B07 compound treatment 0.218 0.0217 0.63 0.222 0.0264 1.46 1.4769 0.9286 1483637 ChemDiv3_001085 COc1cc(cc(OC)c1OC)C(=O)N=C2C(=CC(=O)C=C2C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B08 compound treatment 0.267 0.0707 2.04 0.267 0.0714 3.95 4.2361 0.9526 1211323 ChemDiv3_001086 COc1ccc(CNc2ccc(F)cc2C)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B09 compound treatment 0.228 0.0318 0.92 0.22 0.0244 1.35 1.6025 0.982 1504008 ChemDiv3_001087 OC(=O)c1cccc(Nc2nc(c3ccccc3)c4ccccc4n2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B10 compound treatment 0.259 0.0628 1.81 0.251 0.0554 3.07 3.4471 0.9683 1495584 ChemDiv3_001088 CC1(C)Cc2c(C#N)c(NC(=O)C(c3ccccc3)c4ccccc4)sc2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B11 compound treatment 0.247 0.0508 1.46 0.242 0.0464 2.57 2.8504 0.9644 1679056 ChemDiv3_001089 COc1ccc(cc1)c2nc3ccc4ccccc4c3c5CCCCc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B12 compound treatment 0.193 -0.00325 -0.09 0.232 0.0364 2.02 1.3586 0.6735 3118604 ChemDiv3_001090 CC(C)(C)/N=c\1/cccccc1NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B13 compound treatment 0.23 0.0338 0.97 0.238 0.0424 2.35 2.3475 0.924 3020431 ChemDiv3_001091 CC1=C/C(=C/c2ccco2)/C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B14 compound treatment 0.207 0.0107 0.31 0.202 0.00642 0.36 0.4702 0.9977 1567047 ChemDiv3_001092 COc1cc(cc(OC)c1OC)C2NCCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B15 compound treatment 0.2 0.00375 0.11 0.195 -5.81E-4 -0.03 0.0537 0.4763 3118605 ChemDiv3_001093 Cn1c(=O)n(C)c2ncn(C=C)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B16 compound treatment 0.23 0.0338 0.97 0.295 0.0994 5.5 4.5775 0.8194 1521623 ChemDiv3_001094 Cc1ccccc1OCC(O)Cn2c3ccccc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B17 compound treatment 0.25 0.0537 1.55 0.288 0.0924 5.11 4.7113 0.8818 3020432 ChemDiv3_001095 Oc1ccccc1c2cc(cc(n2)c3ccccc3)c4ccc5OCOc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B18 compound treatment 0.207 0.0107 0.31 0.2 0.00442 0.24 0.392 0.9931 1643074 ChemDiv3_001096 CN(C)c1ccc(cc1)C2C(N3C(=O)c4ccccc4C3=O)C(=O)N2c5ccc(C)c(Cl)c5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B19 compound treatment 0.207 0.0107 0.31 0.21 0.0144 0.8 0.7832 0.9151 1726140 ChemDiv3_001097 CC1(C)Cc2c(sc3ncn4nc(COc5ccc(Cl)cc5)nc4c23)C(C)(C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B20 compound treatment 0.209 0.0127 0.37 0.223 0.0274 1.52 1.3326 0.8537 1237367 ChemDiv3_001098 O=C(C1c2ccccc2Oc3ccccc13)N4CCc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B21 compound treatment 0.205 0.00875 0.25 0.195 -5.81E-4 -0.03 0.1556 0.6121 3020434 ChemDiv3_001099 CC(C)(C)OC(=O)NC(=N)n1cccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B22 compound treatment 0.194 -0.00225 -0.06 0.191 -0.00458 -0.25 -0.2251 -0.8603 1449384 ChemDiv3_001100 COc1ccccc1NC(=O)c2cccc(c2)S(=O)(=O)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B23 mock treatment 0.193 -0.00325 -0.09 0.201 0.00542 0.3 0.1458 0.4641 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 B24 mock treatment 0.2 0.00375 0.11 0.193 -0.00258 -0.14 -0.0245 -0.137 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C01 compound treatment 0.205 0.00875 0.25 0.193 -0.00258 -0.14 0.0774 0.2669 1056652 ChemDiv3_001101 CC(C)(C)NC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C02 compound treatment 0.239 0.0428 1.23 0.23 0.0344 1.9 2.2179 0.9778 1434405 ChemDiv3_001102 O=C(COc1ccc2ccccc2c1)Oc3ccc(cc3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C03 compound treatment 0.192 -0.00425 -0.12 0.188 -0.00758 -0.42 -0.3832 -0.877 1247192 ChemDiv3_001103 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccccc3F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C04 compound treatment 0.177 -0.0193 -0.55 0.176 -0.0196 -1.08 -1.1584 -0.9517 3020435 ChemDiv3_001104 COc1ccc(cc1)c2cs/c(=N\c3ccccc3)/n2CCCN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C05 compound treatment 0.183 -0.0133 -0.38 0.195 -5.81E-4 -0.03 -0.2928 -0.7639 1348473 ChemDiv3_001105 O=C(Nc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C06 compound treatment 0.188 -0.00825 -0.24 0.195 -5.81E-4 -0.03 -0.1909 -0.7954 1500590 ChemDiv3_001106 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C07 compound treatment 0.179 -0.0173 -0.5 0.178 -0.0176 -0.97 -1.0394 -0.9514 1484356 ChemDiv3_001107 CCN(CC)C(=S)SCc1cn2cccc(C)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C08 compound treatment 0.174 -0.0222 -0.64 0.183 -0.0126 -0.7 -0.9457 -0.9992 3020436 ChemDiv3_001108 O=C(Nc1ccc(C#N)cc1)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C09 compound treatment 0.185 -0.0113 -0.32 0.185 -0.0106 -0.59 -0.6432 -0.9612 1425597 ChemDiv3_001109 CCOC(=O)c1ccc(o1)c2coc3cc(OC(=O)C)c(CC)cc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C10 compound treatment 0.247 0.0508 1.46 0.226 0.0304 1.68 2.2244 0.9976 3118606 ChemDiv3_001110 O=C(Nc1ccccc1)/C(=C/c2ccccc2)/NC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C11 compound treatment 0.194 -0.00225 -0.06 0.192 -0.00358 -0.2 -0.1859 -0.892 3020437 ChemDiv3_001111 COc1ccccc1/C=C/C/2=N/C(=C\c3ccc4OCOc4c3)/C(=O)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C12 compound treatment 0.199 0.00275 0.08 0.199 0.00342 0.19 0.1898 0.9254 3118607 ChemDiv3_001112 Cc1ccc(cc1)N2C(=O)NC(=O)/C(=C\c3ccccc3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C13 compound treatment 0.21 0.0138 0.4 0.201 0.00542 0.3 0.4923 0.9905 1917708 ChemDiv3_001113 Sc1nc2ccccc2n1Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C14 compound treatment 0.228 0.0318 0.92 0.219 0.0234 1.3 1.5633 0.9855 1591681 ChemDiv3_001114 Cc1cc(C)c2C3C=CCC3C(N4CC5CC=CC5c1c42)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C15 compound treatment 0.225 0.0288 0.83 0.236 0.0404 2.24 2.1673 0.9087 3118901 ChemDiv3_001115 Cc1sc(/N=C/c2cn(Cc3ccccc3)c4ccccc24)c(C#N)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C16 compound treatment 0.262 0.0658 1.9 0.317 0.121 6.72 6.0904 0.8725 3118746 ChemDiv3_001116 CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C17 compound treatment 0.216 0.0198 0.57 0.245 0.0494 2.73 2.336 0.8364 1358774 ChemDiv3_001117 Clc1ccc(cc1)C(=O)COC(=O)C2CC=CCC2C(=O)OCC(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C18 compound treatment 0.19 -0.00625 -0.18 0.192 -0.00358 -0.2 -0.2675 -0.9989 3118747 ChemDiv3_001118 CC[n+]1ccccc1/C=C/N(C(=O)C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C19 compound treatment 0.192 -0.00425 -0.12 0.193 -0.00258 -0.14 -0.1876 -0.9971 1915904 ChemDiv3_001119 O=C1NC(=O)/C(=C\c2ccco2)/C(=O)N1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C20 compound treatment 0.184 -0.0123 -0.35 0.18 -0.0156 -0.86 -0.8592 -0.9224 3118748 ChemDiv3_001120 Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C21 compound treatment 0.186 -0.0103 -0.3 0.183 -0.0126 -0.7 -0.7011 -0.9272 3020438 ChemDiv3_001121 Cc1n[nH]c(=S)n(/N=C/C=C/c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C22 compound treatment 0.18 -0.0163 -0.47 0.181 -0.0146 -0.81 -0.9016 -0.9665 1314862 ChemDiv3_001122 CC(Oc1ccc2ccccc2c1)C(=O)NN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C23 mock treatment 0.182 -0.0143 -0.41 0.18 -0.0156 -0.86 -0.9 -0.9425 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 C24 mock treatment 0.193 -0.00325 -0.09 0.19 -0.00558 -0.31 -0.2846 -0.8819 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D01 compound treatment 0.193 -0.00325 -0.09 0.195 -5.81E-4 -0.03 -0.089 -0.8983 3020439 ChemDiv3_001123 Clc1ccc(cc1)c2ncc3ccccn23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D02 compound treatment 0.207 0.0107 0.31 0.196 4.19E-4 0.02 0.2355 0.7579 1146210 ChemDiv3_001124 CN(C)CCNc1cnn(c2ccccc2)c(=O)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D03 compound treatment 0.207 0.0107 0.31 0.197 0.00142 0.08 0.2746 0.8592 1432100 ChemDiv3_001125 COC(=O)C1=C(CCS1)NC(=O)c2ccc(cc2)S(=O)(=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D04 compound treatment 0.206 0.00975 0.28 0.196 4.19E-4 0.02 0.2151 0.7629 1339626 ChemDiv3_001126 OC(=O)CCC(=O)Nc1sc2CCCCc2c1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D05 compound treatment 0.181 -0.0153 -0.44 0.179 -0.0166 -0.92 -0.9595 -0.9432 1228834 ChemDiv3_001127 CCCCc1c(O)nc(SCCN(C)C)n(c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D06 compound treatment 0.23 0.0338 0.97 0.234 0.0384 2.13 2.191 0.9372 3020440 ChemDiv3_001128 OC(=O)COc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D07 compound treatment 0.213 0.0168 0.48 0.207 0.0114 0.63 0.7881 0.9912 1175621 ChemDiv3_001129 Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D08 compound treatment 0.189 -0.00725 -0.21 0.188 -0.00758 -0.42 -0.4443 -0.9482 1419799 ChemDiv3_001130 COc1ccc(CNCc2cccc(OC)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D09 compound treatment 0.207 0.0107 0.31 0.2 0.00442 0.24 0.392 0.9931 1117976 ChemDiv3_001131 CCOC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D10 compound treatment 0.197 7.5E-4 0.02 0.192 -0.00358 -0.2 -0.1248 -0.6262 1501667 ChemDiv3_001132 COC(=O)c1ccc(Oc2nc(OC)nc(n2)N(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D11 compound treatment 0.205 0.00875 0.25 0.213 0.0174 0.96 0.8598 0.8631 3118749 ChemDiv3_001133 COc1ccc(cc1)C(=O)N2N3ON=C(N3c4ccccc24)c5c(C)cc(C)cc5C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D12 compound treatment 0.191 -0.00525 -0.15 0.186 -0.00958 -0.53 -0.4818 -0.874 1634877 ChemDiv3_001134 Cc1nc(=O)c(c(C)n1c2ccc(cc2)C(=O)O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D13 compound treatment 0.219 0.0227 0.66 0.21 0.0144 0.8 1.0278 0.9953 3118750 ChemDiv3_001135 COc1ccc(OC)c(c1)c2cc(on2)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D14 compound treatment 0.187 -0.00925 -0.27 0.192 -0.00358 -0.2 -0.3286 -0.9893 1149659 ChemDiv3_001136 Cc1cc(nn1C(CC(=O)O)C(=O)O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D15 compound treatment 0.195 -0.00125 -0.04 0.187 -0.00858 -0.47 -0.3612 -0.7586 3020658 ChemDiv3_001137 Cn1c(=O)n(Cc2ccccc2)c(=O)c3n(Cc4ccccc4)c(Cl)nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D16 compound treatment 0.19 -0.00625 -0.18 0.186 -0.00958 -0.53 -0.5022 -0.897 1680766 ChemDiv3_001138 NS(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)N3CCOCC3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D17 compound treatment 0.097 -0.0993 -2.86 0.098 -0.0976 -5.4 -5.8405 -0.9559 1707287 ChemDiv3_001139 COc1ccc(cc1)c2nc(=O)c3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D18 compound treatment 0.196 -2.5E-4 -0.01 0.188 -0.00758 -0.42 -0.3017 -0.7191 3118751 ChemDiv3_001140 Cc1nc2ccccc2c(=O)n1NC(=O)/C=C/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D19 compound treatment 0.197 7.5E-4 0.02 0.197 0.00142 0.08 0.0708 0.8694 1655686 ChemDiv3_001141 C(Oc1ccccc1)c2nc3c4c5CCCCc5sc4ncn3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D20 compound treatment 0.199 0.00275 0.08 0.195 -5.81E-4 -0.03 0.0333 0.3897 1270051 ChemDiv3_001142 CCN(C(=O)C1c2ccccc2Oc3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D21 compound treatment 0.204 0.00775 0.22 0.19 -0.00558 -0.31 -0.0604 -0.1585 3020662 ChemDiv3_001143 CC(C)(C)N1Sc2ccccc2NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D22 compound treatment 0.203 0.00675 0.19 0.209 0.0134 0.74 0.6626 0.8632 1371498 ChemDiv3_001144 Clc1ccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCCC3)nc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D23 mock treatment 0.194 -0.00225 -0.06 0.188 -0.00758 -0.42 -0.3424 -0.8068 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 D24 mock treatment 0.2 0.00375 0.11 0.189 -0.00658 -0.36 -0.181 -0.4766 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E01 compound treatment 0.209 0.0127 0.37 0.216 0.0204 1.13 1.0587 0.8911 3020664 ChemDiv3_001145 NN(CCC#N)C1=NS(=O)(=O)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E02 compound treatment 0.202 0.00575 0.17 0.201 0.00542 0.3 0.3292 0.9609 1565298 ChemDiv3_001146 Cc1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E03 compound treatment 0.208 0.0118 0.34 0.202 0.00642 0.36 0.4906 0.9997 1023964 ChemDiv3_001147 O=c1cc(ss1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E04 compound treatment 0.195 -0.00125 -0.04 0.198 0.00242 0.13 0.0692 0.499 1128679 ChemDiv3_001148 OC(=O)C1CCCN(C1)S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E05 compound treatment 0.186 -0.0103 -0.3 0.191 -0.00458 -0.25 -0.3881 -0.9971 3020666 ChemDiv3_001149 NC(=O)c1cccc(/N=C/c2cccc(Cl)c2Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E06 compound treatment 0.254 0.0578 1.66 0.233 0.0374 2.07 2.641 0.9941 1433984 ChemDiv3_001150 COC(=O)C1=C(C)NC2=C(C1c3ccccc3)C(=O)CC(C2)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E07 compound treatment 0.204 0.00775 0.22 0.201 0.00542 0.3 0.37 0.9895 1622867 ChemDiv3_001151 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E08 compound treatment 0.198 0.00175 0.05 0.206 0.0104 0.58 0.4433 0.766 3118752 ChemDiv3_001152 CC(C)c1cc(C(C)C)c(N)c(c1)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E09 compound treatment 0.264 0.0678 1.95 0.249 0.0534 2.96 3.4708 0.9798 3020668 ChemDiv3_001153 CC(C)OC(=O)CCN1C(=O)/C(=C/c2ccccc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E10 compound treatment 0.203 0.00675 0.19 0.197 0.00142 0.08 0.1931 0.9204 1484844 ChemDiv3_001154 CC(=O)Nc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E11 compound treatment 0.192 -0.00425 -0.12 0.199 0.00342 0.19 0.0472 0.2092 1314682 ChemDiv3_001155 O=C(Nc1nccs1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E12 compound treatment 0.218 0.0217 0.63 0.212 0.0164 0.91 1.0857 0.9836 3020722 ChemDiv3_001156 COc1cc(/C=C\2/S/C(=N\c3cc(C)cc(C)c3)/NC2=O)cc(Br)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E13 compound treatment 0.129 -0.0673 -1.94 0.133 -0.0626 -3.46 -3.819 -0.9624 1326481 ChemDiv3_001157 Sc1nnc(CCn2c3ccccc3c4ccccc24)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E14 compound treatment 0.2 0.00375 0.11 0.19 -0.00558 -0.31 -0.1419 -0.4338 3020724 ChemDiv3_001158 Cc1ccc(cc1)c2nnc(SCC=C)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E15 compound treatment 0.195 -0.00125 -0.04 0.196 4.19E-4 0.02 -0.0091 -0.2116 1337418 ChemDiv3_001159 O=S(=O)(N1CCCCC1)c2ccc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E16 compound treatment 0.247 0.0508 1.46 0.239 0.0434 2.4 2.7331 0.9717 3020725 ChemDiv3_001160 CN(/N=C/c1cccc(Br)c1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E17 compound treatment 0.204 0.00775 0.22 0.214 0.0184 1.02 0.8786 0.8421 1502789 ChemDiv3_001161 Cc1ccc(cc1)C(=O)Nc2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E18 compound treatment 0.263 0.0668 1.92 0.283 0.0874 4.84 4.7806 0.9184 1562439 ChemDiv3_001162 OCCc1c(c2ccccc2)n(Cc3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E19 compound treatment 0.196 -2.5E-4 -0.01 0.19 -0.00558 -0.31 -0.2234 -0.7234 1347662 ChemDiv3_001163 CC(NC(=O)COc1ccccc1C(C)(C)C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E20 compound treatment 0.227 0.0308 0.89 0.225 0.0294 1.63 1.7777 0.9592 3118753 ChemDiv3_001164 OC(=O)/C=C/C(=O)Nc1sc2CCCc2c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E21 compound treatment 0.154 -0.0423 -1.22 0.17 -0.0256 -1.42 -1.8619 -0.9972 1411190 ChemDiv3_001165 COC(=O)C1=C(C)NC(=C(C1c2ccc(cc2)C(C)C)C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E22 compound treatment 0.2 0.00375 0.11 0.195 -5.81E-4 -0.03 0.0537 0.4763 3118754 ChemDiv3_001166 COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E23 mock treatment 0.189 -0.00725 -0.21 0.191 -0.00458 -0.25 -0.327 -0.9954 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 E24 mock treatment 0.204 0.00775 0.22 0.198 0.00242 0.13 0.2526 0.97 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F01 compound treatment 0.216 0.0198 0.57 0.216 0.0204 1.13 1.2014 0.9497 1523805 ChemDiv3_001167 Clc1ccc(cc1Cl)c2csc(NC(=O)C3CC3)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F02 compound treatment 0.197 7.5E-4 0.02 0.2 0.00442 0.24 0.1882 0.7666 1457223 ChemDiv3_001168 COc1ccccc1NC(=O)CSc2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F03 compound treatment 0.19 -0.00625 -0.18 0.188 -0.00758 -0.42 -0.424 -0.9288 1694096 ChemDiv3_001169 Cc1nc2cc(NC(=O)c3ccc(cc3)N4C(=O)CCC4=O)ccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F04 compound treatment 0.199 0.00275 0.08 0.19 -0.00558 -0.31 -0.1623 -0.5091 1719103 ChemDiv3_001170 CCC1(CC)Cc2ccccc2-c3nc4SCCn4c(=O)c31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F05 compound treatment 0.193 -0.00325 -0.09 0.2 0.00442 0.24 0.1067 0.4074 1784397 ChemDiv3_001171 CCCCc1c(O)nc(SCCC(=O)O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F06 compound treatment 0.238 0.0418 1.2 0.248 0.0524 2.9 2.9017 0.9241 3118755 ChemDiv3_001172 COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F07 compound treatment 0.239 0.0428 1.23 0.241 0.0454 2.51 2.6483 0.9462 1922655 ChemDiv3_001173 Cc1ccc(cc1)N2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F08 compound treatment 0.169 -0.0273 -0.79 0.182 -0.0136 -0.75 -1.0867 -0.9998 1328915 ChemDiv3_001174 COc1cccc(c1)N2C(=O)CC(SCC(=O)Nc3ccc4ccccc4c3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F09 compound treatment 0.197 7.5E-4 0.02 0.186 -0.00958 -0.53 -0.3595 -0.6777 1522826 ChemDiv3_001175 Cc1ccc2n(C)cc(C(=O)O)c(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F10 compound treatment 0.201 0.00475 0.14 0.194 -0.00158 -0.09 0.035 0.2152 3118902 ChemDiv3_001176 O=C(COC(=O)c1cccs1)c2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F11 compound treatment 0.227 0.0308 0.89 0.212 0.0164 0.91 1.2691 0.9999 3118903 ChemDiv3_001177 Cc1cc(C)c(C2=NON3N(C(=O)c4cccs4)c5ccccc5N32)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F12 compound treatment 0.186 -0.0103 -0.3 0.197 0.00142 0.08 -0.1534 -0.5017 1311807 ChemDiv3_001178 Cc1noc(n1)c2ccccc2OC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F13 compound treatment 0.244 0.0478 1.38 0.259 0.0634 3.51 3.4544 0.9165 3020393 ChemDiv3_001179 CCOC(=O)c1cc(no1)c2cc(OC)ccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F14 compound treatment 0.193 -0.00325 -0.09 0.193 -0.00258 -0.14 -0.1672 -0.9791 1637396 ChemDiv3_001180 COc1nc(C)nc(NCC=C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F15 compound treatment 0.292 0.0958 2.76 0.264 0.0684 3.79 4.6283 0.9879 3118904 ChemDiv3_001181 Cc1ccc(cc1)C2C(=C(Oc3ccccc23)c4cccs4)C=C5C(=O)NC(=O)NC5=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F16 compound treatment 0.197 7.5E-4 0.02 0.192 -0.00358 -0.2 -0.1248 -0.6262 1442359 ChemDiv3_001182 COc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F17 compound treatment 0.367 0.171 4.92 0.37 0.174 9.65 10.304 0.9512 3118905 ChemDiv3_001183 CN(C)c1ccc(N/C=C/2\N=C(OC2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F18 compound treatment 0.199 0.00275 0.08 0.198 0.00242 0.13 0.1507 0.9687 1362058 ChemDiv3_001184 COc1cccc(CC(=O)Nn2c(C)nc3ccccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F19 compound treatment 0.193 -0.00325 -0.09 0.201 0.00542 0.3 0.1458 0.4641 3118906 ChemDiv3_001185 C1CCc2c(C1)sc3ncn4nc(nc4c23)c5cccnc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F20 compound treatment 0.21 0.0138 0.4 0.204 0.00842 0.47 0.6096 0.9968 1616159 ChemDiv3_001186 Cc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F21 compound treatment 0.195 -0.00125 -0.04 0.19 -0.00558 -0.31 -0.2438 -0.7843 1782607 ChemDiv3_001187 CCC(CC(C)(C)O)c1n[nH]c(=S)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F22 compound treatment 0.175 -0.0213 -0.61 0.18 -0.0156 -0.86 -1.0427 -0.986 3118907 ChemDiv3_001188 O=C(CSC1=NC(=O)C(C(=O)N1)c2ccccc2)NC3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F23 mock treatment 0.191 -0.00525 -0.15 0.193 -0.00258 -0.14 -0.208 -0.9996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 F24 mock treatment 0.214 0.0177 0.51 0.198 0.00242 0.13 0.4564 0.8631 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G01 compound treatment 0.203 0.00675 0.19 0.2 0.00442 0.24 0.3105 0.9936 3020400 ChemDiv3_001189 C=CCn1c(n[nH]c1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G02 compound treatment 0.258 0.0617 1.78 0.261 0.0654 3.62 3.818 0.9466 1285595 ChemDiv3_001190 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc-3c(CCc4ccccc34)s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G03 compound treatment 0.194 -0.00225 -0.06 0.188 -0.00758 -0.42 -0.3424 -0.8068 1230309 ChemDiv3_001191 C[N+]1(CCC2CC1)C(=C)C2(O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G04 compound treatment 0.19 -0.00625 -0.18 0.194 -0.00158 -0.09 -0.1892 -0.9449 3118908 ChemDiv3_001192 COc1ccc2c(C)cc(Sc3nnnn3c4ccccc4)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G05 compound treatment 0.206 0.00975 0.28 0.203 0.00742 0.41 0.489 0.9829 3020403 ChemDiv3_001193 Cc1ccc(/N=C\2/C(=O)Nc3ccccc23)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G06 compound treatment 0.232 0.0357 1.03 0.226 0.0304 1.68 1.9187 0.9723 1391577 ChemDiv3_001194 COC(=O)C1=C(C)NC2=C(C1c3ccccc3OC(C)C)C(=O)CC(C2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G07 compound treatment 0.193 -0.00325 -0.09 0.192 -0.00358 -0.2 -0.2063 -0.9415 1779181 ChemDiv3_001195 Cc1cc(=O)[nH]c(SC(C(=O)O)c2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G08 compound treatment 0.2 0.00375 0.11 0.192 -0.00358 -0.2 -0.0637 -0.2821 1705952 ChemDiv3_001196 O=C(C(Sc1nc2ccccc2[nH]1)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G09 compound treatment 0.203 0.00675 0.19 0.203 0.00742 0.41 0.4278 0.9418 3020442 ChemDiv3_001197 COc1ccc(/C=N/N2C(=O)/C(=C/c3ccc(OC)cc3)/SC2=S)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G10 compound treatment 0.189 -0.00725 -0.21 0.189 -0.00658 -0.36 -0.4052 -0.9653 1503189 ChemDiv3_001198 CNC(=O)c1ccc2nc(N)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G11 compound treatment 0.191 -0.00525 -0.15 0.187 -0.00858 -0.47 -0.4427 -0.8884 1316072 ChemDiv3_001199 O=S(=O)(N1CCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G12 compound treatment 0.305 0.109 3.13 0.275 0.0794 4.39 5.3236 0.9863 3118909 ChemDiv3_001200 Cc1cc(/C=C/2\SC(=O)NC2=O)c(C)n1c3cc(C)cc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G13 compound treatment 0.194 -0.00225 -0.06 0.192 -0.00358 -0.2 -0.1859 -0.892 3020445 ChemDiv3_001201 CC(=C)Cn1c(SCC(=O)O)nnc1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G14 compound treatment 0.187 -0.00925 -0.27 0.189 -0.00658 -0.36 -0.446 -0.9883 3118910 ChemDiv3_001202 Cc1ccc(cc1)c2nnc(SC(=O)OCc3ccccc3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G15 compound treatment 0.202 0.00575 0.17 0.201 0.00542 0.3 0.3292 0.9609 3118911 ChemDiv3_001203 COc1ccc(cc1)n2cnc3cc(/N=C/c4nc5ccccc5n4C)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G16 compound treatment 0.237 0.0408 1.17 0.273 0.0774 4.28 3.8595 0.8689 3020449 ChemDiv3_001204 CN(/N=C/c1ccc(C)cc1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G17 compound treatment 0.216 0.0198 0.57 0.216 0.0204 1.13 1.2014 0.9497 3118912 ChemDiv3_001205 CCCCC(=O)/C=C/n1c(=S)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G18 compound treatment 0.172 -0.0243 -0.7 0.175 -0.0206 -1.14 -1.2994 -0.9725 3020450 ChemDiv3_001206 CNCCc1c(c2ccccc2)n(c3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G19 compound treatment 0.275 0.0788 2.27 0.337 0.141 7.82 7.1379 0.8761 1598116 ChemDiv3_001207 CC(C)(C)c1ccccc1OCC(=O)Nc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G20 compound treatment 0.196 -2.5E-4 -0.01 0.199 0.00342 0.19 0.1287 0.6797 1411248 ChemDiv3_001208 CC(C)(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C31C(=O)Nc4ccccc43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G21 compound treatment 0.204 0.00775 0.22 0.189 -0.00658 -0.36 -0.0995 -0.233 1864191 ChemDiv3_001209 CCC(Sc1n[nH]c(=O)[nH]c1=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G22 compound treatment 0.205 0.00875 0.25 0.21 0.0144 0.8 0.7425 0.8874 3020455 ChemDiv3_001210 O=C/1N(Cc2ccccc2)C(=S)S\C1=C/c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G23 mock treatment 0.193 -0.00325 -0.09 0.187 -0.00858 -0.47 -0.4019 -0.8306 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 G24 mock treatment 0.198 0.00175 0.05 0.194 -0.00158 -0.09 -0.0262 -0.2593 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H01 compound treatment 0.21 0.0138 0.4 0.226 0.0304 1.68 1.4704 0.8504 3118913 ChemDiv3_001211 O=C(/C(=C/1\Nc2ccccc2S1)/C#N)c3ccc(cc3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H02 compound treatment 0.193 -0.00325 -0.09 0.189 -0.00658 -0.36 -0.3237 -0.861 3020457 ChemDiv3_001212 FC(F)(F)c1cccc(c1)N2C(=O)CC(C3CCCO3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H03 compound treatment 0.222 0.0257 0.74 0.223 0.0274 1.52 1.5976 0.9459 1133915 ChemDiv3_001213 CC1CCc2nc(NC(=O)c3ccc(Cc4ccccc4)cc3)sc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H04 compound treatment 0.193 -0.00325 -0.09 0.194 -0.00158 -0.09 -0.1281 -0.9994 1679724 ChemDiv3_001214 OC(=O)CCSc1nc2ccccc2n1C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H05 compound treatment 0.186 -0.0103 -0.3 0.19 -0.00558 -0.31 -0.4272 -0.9998 3118914 ChemDiv3_001215 COc1ccc(OC)c(N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H06 compound treatment 0.182 -0.0143 -0.41 0.197 0.00142 0.08 -0.2349 -0.5617 3020524 ChemDiv3_001216 Clc1ccc(SCCc2nc3ccccc3o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H07 compound treatment 0.217 0.0208 0.6 0.201 0.00542 0.3 0.6349 0.949 1413360 ChemDiv3_001217 Clc1ccc(SCC2=NN(C(=O)C2)c3nc4ccccc4s3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H08 compound treatment 0.202 0.00575 0.17 0.194 -0.00158 -0.09 0.0553 0.2954 1533668 ChemDiv3_001218 Cc1ccc(SC2=NS(=O)(=O)c3ccccc23)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H09 compound treatment 0.21 0.0138 0.4 0.21 0.0144 0.8 0.8444 0.9479 3118915 ChemDiv3_001219 COc1ccc(OCCSc2nc3ccccc3s2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H10 compound treatment 0.166 -0.0302 -0.87 0.16 -0.0356 -1.97 -2.0086 -0.9329 1368307 ChemDiv3_001220 COc1ccc(cc1)C(=O)CSc2nc3cc(OC)ccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H11 compound treatment 0.194 -0.00225 -0.06 0.19 -0.00558 -0.31 -0.2642 -0.8373 1480108 ChemDiv3_001221 COc1cc(cc(OC)c1OC)C(=O)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H12 compound treatment 0.209 0.0127 0.37 0.202 0.00642 0.36 0.511 0.9999 1571229 ChemDiv3_001222 COc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(OC)cc2)C#Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H13 compound treatment 0.187 -0.00925 -0.27 0.19 -0.00558 -0.31 -0.4069 -0.9973 1449253 ChemDiv3_001223 CC(=O)Oc1ccc(cc1)N(C(=O)C)S(=O)(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H14 compound treatment 0.189 -0.00725 -0.21 0.19 -0.00558 -0.31 -0.3661 -0.9819 3020527 ChemDiv3_001224 COc1nc(nc(C)c1Br)N(CC=C)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H15 compound treatment 0.195 -0.00125 -0.04 0.189 -0.00658 -0.36 -0.2829 -0.7733 1303506 ChemDiv3_001225 COc1ccc(CCn2c(C)nc(=O)c(c2C)c3ccccc3)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H16 compound treatment 0.186 -0.0103 -0.3 0.188 -0.00758 -0.42 -0.5055 -0.9853 1333831 ChemDiv3_001226 NS(=O)(=O)c1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H17 compound treatment 0.196 -2.5E-4 -0.01 0.189 -0.00658 -0.36 -0.2626 -0.721 3020529 ChemDiv3_001227 CCc1cc2c(=O)oc(nc2s1)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H18 compound treatment 0.188 -0.00825 -0.24 0.186 -0.00958 -0.53 -0.543 -0.9346 1332696 ChemDiv3_001228 CCC(C)NC(=O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H19 compound treatment 0.223 0.0267 0.77 0.222 0.0264 1.46 1.5788 0.9553 1174891 ChemDiv3_001229 OC(=O)C1CC(=C(CC1C(=O)c2ccccc2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H20 compound treatment 0.186 -0.0103 -0.3 0.185 -0.0106 -0.59 -0.6229 -0.9498 1219244 ChemDiv3_001230 CCCNC(=O)N(C)c1nncnc1C(=O)NC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H21 compound treatment 0.201 0.00475 0.14 0.2 0.00442 0.24 0.2697 0.9624 1493398 ChemDiv3_001231 O=C1N(CC2OCc3ccccc3CO2)C(=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H22 compound treatment 0.196 -2.5E-4 -0.01 0.186 -0.00958 -0.53 -0.3799 -0.7167 1293274 ChemDiv3_001232 Nc1nc(CSc2nnc3c4ccccc4[nH]c3n2)cs1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H23 mock treatment 0.192 -0.00425 -0.12 0.193 -0.00258 -0.14 -0.1876 -0.9971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 H24 mock treatment 0.191 -0.00525 -0.15 0.196 4.19E-4 0.02 -0.0906 -0.5918 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I01 compound treatment 0.205 0.00875 0.25 0.203 0.00742 0.41 0.4686 0.9726 3119049 ChemDiv3_001233 CCn1c(n[nH]c1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I02 compound treatment 0.227 0.0308 0.89 0.218 0.0224 1.24 1.5038 0.9864 3020534 ChemDiv3_001234 Cc1nc(SCC(=O)O)c2c3CCCCc3sc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I03 compound treatment 0.202 0.00575 0.17 0.193 -0.00258 -0.14 0.0162 0.0742 1118354 ChemDiv3_001235 Cc1ccc(cc1)C(=O)Nc2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I04 compound treatment 0.194 -0.00225 -0.06 0.211 0.0154 0.85 0.5574 0.6515 1277083 ChemDiv3_001236 CCOC(=O)c1[nH]cnc1C(=O)Nc2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I05 compound treatment 0.197 7.5E-4 0.02 0.195 -5.81E-4 -0.03 -0.0074 -0.1919 3119050 ChemDiv3_001237 COc1ccc(/C=N/n2cnc3n(C)c(=O)n(\N=C\c4ccc(OC)cc4)c(=O)c23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I06 compound treatment 0.189 -0.00725 -0.21 0.195 -5.81E-4 -0.03 -0.1705 -0.8063 3020597 ChemDiv3_001238 COC(=O)Sc1nnc(o1)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I07 compound treatment 0.199 0.00275 0.08 0.191 -0.00458 -0.25 -0.1232 -0.4638 3020599 ChemDiv3_001239 Cc1cc(=O)[nH]c(SCC(=O)N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I08 compound treatment 0.231 0.0348 1.0 0.226 0.0304 1.68 1.8984 0.9693 3119051 ChemDiv3_001240 Cc1ccc(/N=C(\NC(=S)N)/c2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I09 compound treatment 0.196 -2.5E-4 -0.01 0.194 -0.00158 -0.09 -0.0669 -0.7628 3020601 ChemDiv3_001241 CN1CCN(CC1)NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I10 compound treatment 0.231 0.0348 1.0 0.222 0.0264 1.46 1.7419 0.983 3119052 ChemDiv3_001242 CN(C)c1cc[n+](cc1)C(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I11 compound treatment 0.219 0.0227 0.66 0.225 0.0294 1.63 1.6147 0.9201 3119053 ChemDiv3_001243 COc1ccccc1NC(=O)c/2cc3ccccc3o\c2=N/c4ccccc4F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I12 compound treatment 0.205 0.00875 0.25 0.21 0.0144 0.8 0.7425 0.8874 1781772 ChemDiv3_001244 Cc1cc(/C=C(\C#N)/c2ccccc2)c(C)n1c3cc(C)cc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I13 compound treatment 0.201 0.00475 0.14 0.204 0.00842 0.47 0.4262 0.8778 1709347 ChemDiv3_001245 COc1ccc(cc1OC)c2nnc(S)n2c3ccccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I14 compound treatment 0.215 0.0187 0.54 0.21 0.0144 0.8 0.9463 0.982 1417740 ChemDiv3_001246 OC(COc1cccc2cccnc12)Cn3c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I15 compound treatment 0.192 -0.00425 -0.12 0.188 -0.00758 -0.42 -0.3832 -0.877 1639763 ChemDiv3_001247 CC(C)(C)c1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I16 compound treatment 0.197 7.5E-4 0.02 0.196 4.19E-4 0.02 0.0317 0.9994 3119054 ChemDiv3_001248 COc1ccc(CC/N=C/2\SCC(=O)N2Cc3ccccc3)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I17 compound treatment 0.185 -0.0113 -0.32 0.19 -0.00558 -0.31 -0.4476 -0.9997 3020607 ChemDiv3_001249 Oc1ccccc1/C=N/N2C(=O)C3C4CC(C=C4)C3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I18 compound treatment 0.203 0.00675 0.19 0.188 -0.00758 -0.42 -0.159 -0.3439 1913826 ChemDiv3_001250 COc1ccc(cc1)n2ccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I19 compound treatment 0.197 7.5E-4 0.02 0.192 -0.00358 -0.2 -0.1248 -0.6262 3119055 ChemDiv3_001251 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3cccc(Cl)c3)/c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I20 compound treatment 0.188 -0.00825 -0.24 0.192 -0.00358 -0.2 -0.3082 -0.9959 1707679 ChemDiv3_001252 Cc1ccc(Oc2ccccc2)c(NC(=O)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I21 compound treatment 0.205 0.00875 0.25 0.203 0.00742 0.41 0.4686 0.9726 1775109 ChemDiv3_001253 CC(C)n1c(=S)[nH]c2n(C)c(=O)[nH]c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I22 compound treatment 0.205 0.00875 0.25 0.193 -0.00258 -0.14 0.0774 0.2669 3020611 ChemDiv3_001254 Oc1ccc(CN2CCCC2)c3cccnc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I23 mock treatment 0.189 -0.00725 -0.21 0.191 -0.00458 -0.25 -0.327 -0.9954 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 I24 mock treatment 0.194 -0.00225 -0.06 0.21 0.0144 0.8 0.5183 0.6475 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J01 compound treatment 0.198 0.00175 0.05 0.216 0.0204 1.13 0.8346 0.7379 3119056 ChemDiv3_001255 CN1/C(=C(\C#N)/C(=O)c2ccc(F)cc2)/Nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J02 compound treatment 0.181 -0.0153 -0.44 0.187 -0.00858 -0.47 -0.6465 -0.9993 3020669 ChemDiv3_001256 COc1ccc(Br)cc1/C=C/C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J03 compound treatment 0.211 0.0147 0.43 0.219 0.0234 1.3 1.2169 0.8923 3119057 ChemDiv3_001257 CC1=C(C(c2ccccc2)n3c(=O)/c(=C/c4cccs4)/sc3=N1)C(=O)Nc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J04 compound treatment 0.175 -0.0213 -0.61 0.179 -0.0166 -0.92 -1.0818 -0.9807 3020672 ChemDiv3_001258 Fc1ccccc1OCCSc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J05 compound treatment 0.196 -2.5E-4 -0.01 0.194 -0.00158 -0.09 -0.0669 -0.7628 3119058 ChemDiv3_001259 FC(F)(F)c1cccc(N/C=C(/C#N)\c2nc(cs2)c3ccc4OCOc4c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J06 compound treatment 0.25 0.0537 1.55 0.223 0.0274 1.52 2.1682 0.9999 3020674 ChemDiv3_001260 O=C/1N\C(=N/S(=O)(=O)c2ccccc2)\S\C1=C\c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J07 compound treatment 0.185 -0.0113 -0.32 0.186 -0.00958 -0.53 -0.6041 -0.9722 3119059 ChemDiv3_001261 CC1(C)CC(=O)C(=CNC2CCCC2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J08 compound treatment 0.184 -0.0123 -0.35 0.184 -0.0116 -0.64 -0.7027 -0.9606 1223136 ChemDiv3_001262 OC(=O)CCC(=O)Nc1cccc(c1)c2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J09 compound treatment 0.189 -0.00725 -0.21 0.189 -0.00658 -0.36 -0.4052 -0.9653 1160808 ChemDiv3_001263 CC(=O)Oc1ccccc1C(=O)N2CCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J10 compound treatment 0.18 -0.0163 -0.47 0.178 -0.0176 -0.97 -1.019 -0.9439 1127019 ChemDiv3_001264 N=c1n(CC(=O)c2ccco2)c3ccccc3n1Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J11 compound treatment 0.191 -0.00525 -0.15 0.193 -0.00258 -0.14 -0.208 -0.9996 3020678 ChemDiv3_001265 O=C(CSc1nc2ccccc2s1)OCN3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J12 compound treatment 0.19 -0.00625 -0.18 0.186 -0.00958 -0.53 -0.5022 -0.897 3119060 ChemDiv3_001266 C1C(=CC(=NN=C1c2cccs2)c3cccs3)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J13 compound treatment 0.19 -0.00625 -0.18 0.184 -0.0116 -0.64 -0.5805 -0.8721 1124209 ChemDiv3_001267 O=C(CCN1C(=O)c2ccccc2C1=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J14 compound treatment 0.191 -0.00525 -0.15 0.186 -0.00958 -0.53 -0.4818 -0.874 3020681 ChemDiv3_001268 CCNc1nc(NCC)nc(OCCOC(=O)C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J15 compound treatment 0.195 -0.00125 -0.04 0.191 -0.00458 -0.25 -0.2047 -0.7996 1222243 ChemDiv3_001269 COc1ccc(cc1OC)C2=CC(c3ccccc3)c4ccccc4O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J16 compound treatment 0.187 -0.00925 -0.27 0.188 -0.00758 -0.42 -0.4851 -0.9761 1443019 ChemDiv3_001270 O=C(Nc1ccc(cc1)N2CCCCC2)c3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J17 compound treatment 0.219 0.0227 0.66 0.188 -0.00758 -0.42 0.1671 0.2146 1518842 ChemDiv3_001271 CCOC(=O)c1cc2c3c4CCCCc4oc3cc(I)c2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J18 compound treatment 0.186 -0.0103 -0.3 0.197 0.00142 0.08 -0.1534 -0.5017 3020684 ChemDiv3_001272 FC(F)(F)c1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J19 compound treatment 0.202 0.00575 0.17 0.215 0.0194 1.07 0.877 0.8066 3119061 ChemDiv3_001273 Fc1ccc(/N=C/2\SC(CC(=O)N2CCc3ccccc3)C(=O)NCCc4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J20 compound treatment 0.173 -0.0233 -0.67 0.163 -0.0326 -1.8 -1.7485 -0.9092 1484388 ChemDiv3_001274 Cc1cccc(NC(=O)c2ccc(C)c(c2)S(=O)(=O)N3CCCC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J21 compound treatment 0.264 0.0678 1.95 0.12 -0.0756 -4.18 -1.5762 -0.3415 3020364 ChemDiv3_001275 CN(C)c1ccc(/C=C(\C#N)/C(=C(C#N)C#N)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J22 compound treatment 0.174 -0.0222 -0.64 0.171 -0.0246 -1.36 -1.4152 -0.9411 1381241 ChemDiv3_001276 Nc1ccccc1Nc2c(N)c(=O)oc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J23 mock treatment 0.188 -0.00825 -0.24 0.19 -0.00558 -0.31 -0.3865 -0.9917 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 J24 mock treatment 0.189 -0.00725 -0.21 0.198 0.00242 0.13 -0.0531 -0.214 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K01 compound treatment 0.224 0.0278 0.8 0.236 0.0404 2.24 2.1469 0.9039 3020366 ChemDiv3_001277 Oc1ccccc1N2C(=O)/C(=C/c3ccc(Br)cc3)/C=C2c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K02 compound treatment 0.207 0.0107 0.31 0.199 0.00342 0.19 0.3529 0.972 3119062 ChemDiv3_001278 CCOC(=O)c1cnn(c1N)c2nc(C)cc(C)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K03 compound treatment 0.193 -0.00325 -0.09 0.193 -0.00258 -0.14 -0.1672 -0.9791 1164643 ChemDiv3_001279 Cc1nn(c(C)c1Sc2n[nH]c(=O)[nH]c2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K04 compound treatment 0.215 0.0187 0.54 0.216 0.0204 1.13 1.181 0.943 3119063 ChemDiv3_001280 Cc1ccc2nc(Nc3ccccc3)nc(c4ccccc4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K05 compound treatment 0.197 7.5E-4 0.02 0.191 -0.00458 -0.25 -0.1639 -0.6445 1371214 ChemDiv3_001281 CCOC(=O)c1cnn(c1NC(=O)c2ccccc2F)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K06 compound treatment 0.193 -0.00325 -0.09 0.191 -0.00458 -0.25 -0.2455 -0.9084 3020371 ChemDiv3_001282 COC(=O)C(C)Sc1nnc(o1)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K07 compound treatment 0.154 -0.0423 -1.22 0.162 -0.0336 -1.86 -2.1749 -0.979 3119064 ChemDiv3_001283 Cc1nc(cs1)c2c(oc3cc(O)ccc3c2=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K08 compound treatment 0.2 0.00375 0.11 0.198 0.00242 0.13 0.1711 0.9944 3020374 ChemDiv3_001284 Brc1ccc(cc1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K09 compound treatment 0.182 -0.0143 -0.41 0.184 -0.0116 -0.64 -0.7435 -0.9769 3119065 ChemDiv3_001285 CSc1nnc(c(=O)n1/N=C/c2c(O)ccc3ccccc23)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K10 compound treatment 0.218 0.0217 0.63 0.219 0.0234 1.3 1.3595 0.9445 3020376 ChemDiv3_001286 CCN(CC)C(=O)[n+]1ccc(OC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K11 compound treatment 0.199 0.00275 0.08 0.191 -0.00458 -0.25 -0.1232 -0.4638 1516068 ChemDiv3_001287 CCCOC(=O)C1=C(C)N(CC)C(=O)NC1c2ccccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K12 compound treatment 0.221 0.0248 0.71 0.216 0.0204 1.13 1.3033 0.9754 3119198 ChemDiv3_001288 CCOC(=O)c1ccc(cc1)n2c(C)cc(C=C3C(=O)NC(=S)NC3=O)c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K13 compound treatment 0.188 -0.00825 -0.24 0.187 -0.00858 -0.47 -0.5038 -0.9489 3119199 ChemDiv3_001289 Cc1ccc(/C=N/c2ccc(Br)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K14 compound treatment 0.21 0.0138 0.4 0.198 0.00242 0.13 0.3749 0.8962 3020408 ChemDiv3_001290 COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)cc3)/c(=O)n2C1c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K15 compound treatment 0.177 -0.0193 -0.55 0.179 -0.0166 -0.92 -1.041 -0.971 1548396 ChemDiv3_001291 CC(C)(C)C(O)Cn1c(=N)n(CCN2CCCCC2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K16 compound treatment 0.202 0.00575 0.17 0.194 -0.00158 -0.09 0.0553 0.2954 3020412 ChemDiv3_001292 CC1=NN(C(=O)c2ccc(Cl)cc2)C(C)(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K17 compound treatment 0.143 -0.0532 -1.53 0.208 0.0124 0.69 -0.5994 -0.3564 3119200 ChemDiv3_001293 Brc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K18 compound treatment 0.186 -0.0103 -0.3 0.223 0.0274 1.52 0.8639 0.5589 1559376 ChemDiv3_001294 CCCCN1CCc2c([nH]c3c(C)cccc23)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K19 compound treatment 0.204 0.00775 0.22 0.187 -0.00858 -0.47 -0.1778 -0.3388 3119201 ChemDiv3_001295 CCN1C(=O)/C(=C/2\SC(=S)N(C2=O)c3ccc(OC)cc3)/c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K20 compound treatment 0.224 0.0278 0.8 0.22 0.0244 1.35 1.5209 0.9687 1381466 ChemDiv3_001296 COc1ccc(cc1)n2c(nc3cc4OCOc4cc23)c5ccc(Br)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K21 compound treatment 0.205 0.00875 0.25 0.223 0.0274 1.52 1.2511 0.8135 1048818 ChemDiv3_001297 O=C(Oc1ccccc1)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K22 compound treatment 0.202 0.00575 0.17 0.195 -5.81E-4 -0.03 0.0945 0.5596 1302006 ChemDiv3_001298 CCc1nc(C)cn1S(=O)(=O)c2cc(OC)ccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K23 mock treatment 0.181 -0.0153 -0.44 0.18 -0.0156 -0.86 -0.9204 -0.9511 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 K24 mock treatment 0.207 0.0107 0.31 0.206 0.0104 0.58 0.6267 0.9576 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L01 compound treatment 0.214 0.0177 0.51 0.209 0.0134 0.74 0.8868 0.9835 3119202 ChemDiv3_001299 CN1/C(=C(\C#N)/C(=O)c2ccccc2NS(=O)(=O)c3ccc(C)cc3)/Nc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L02 compound treatment 0.2 0.00375 0.11 0.198 0.00242 0.13 0.1711 0.9944 1913204 ChemDiv3_001300 OC(=O)/C=C/c1ccc(o1)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L03 compound treatment 0.214 0.0177 0.51 0.202 0.00642 0.36 0.6129 0.9841 1267306 ChemDiv3_001301 Clc1ccc(OCC(=O)NCc2n[nH]c(=S)n2c3cccc(Cl)c3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L04 compound treatment 0.193 -0.00325 -0.09 0.193 -0.00258 -0.14 -0.1672 -0.9791 1204085 ChemDiv3_001302 O=C1CC(CC(=C1)NC2CCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L05 compound treatment 0.199 0.00275 0.08 0.195 -5.81E-4 -0.03 0.0333 0.3897 3119203 ChemDiv3_001303 Fc1ccccc1N/C=C(\C#N)/c2nc(cs2)c3cc4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L06 compound treatment 0.244 0.0478 1.38 0.231 0.0354 1.96 2.3589 0.985 3119204 ChemDiv3_001304 O=C/1N\C(=N\S(=O)(=O)c2ccccc2)\S\C1=C/3\C(=O)Nc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L07 compound treatment 0.198 0.00175 0.05 0.207 0.0114 0.63 0.4824 0.7611 3020464 ChemDiv3_001305 CC1(C)CC(=O)C(=CNCc2ccc(F)cc2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L08 compound treatment 0.189 -0.00725 -0.21 0.189 -0.00658 -0.36 -0.4052 -0.9653 1301856 ChemDiv3_001306 OC(=O)c1ccc(CN2C(=O)c3ccc(cc3C2=O)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L09 compound treatment 0.168 -0.0283 -0.81 0.194 -0.00158 -0.09 -0.6376 -0.7786 1358651 ChemDiv3_001307 OC1(N(CCc2ccccc2)C(=O)c3ccccc31)c4ncc[nH]4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L10 compound treatment 0.186 -0.0103 -0.3 0.188 -0.00758 -0.42 -0.5055 -0.9853 3119205 ChemDiv3_001308 O=C(CN1C2=NCCCN2c3ccccc13)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L11 compound treatment 0.222 0.0257 0.74 0.211 0.0154 0.85 1.1281 0.9976 1633574 ChemDiv3_001309 CC1=C(C)CC(C(C1)C(=O)O)C(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L12 compound treatment 0.187 -0.00925 -0.27 0.188 -0.00758 -0.42 -0.4851 -0.9761 1136469 ChemDiv3_001310 Sc1nc2sc3CCCc3c2c(=O)n1Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L13 compound treatment 0.213 0.0168 0.48 0.197 0.00142 0.08 0.3969 0.8115 1155907 ChemDiv3_001311 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Oc3ccc4c5CCCc5c(=O)oc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L14 compound treatment 0.202 0.00575 0.17 0.196 4.19E-4 0.02 0.1336 0.7983 1677666 ChemDiv3_001312 CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L15 compound treatment 0.142 -0.0543 -1.56 0.139 -0.0566 -3.13 -3.3193 -0.9485 3119206 ChemDiv3_001313 COc1cc2cc(C)nc(Cc3cccc4ccccc34)c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L16 compound treatment 0.193 -0.00325 -0.09 0.207 0.0114 0.63 0.3805 0.5958 3020469 ChemDiv3_001314 CCCOC(=O)Nc1cccc(c1)C(=O)OCCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L17 compound treatment 0.236 0.0398 1.15 0.25 0.0544 3.01 2.9392 0.9123 3119207 ChemDiv3_001315 Cc1ccc(cc1)c2csc(NC(=O)/C=C/c3ccco3)c2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L18 compound treatment 0.195 -0.00125 -0.04 0.2 0.00442 0.24 0.1474 0.5965 1128259 ChemDiv3_001316 CCOc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L19 compound treatment 0.165 -0.0313 -0.9 0.247 0.0514 2.85 1.3748 0.4607 3119208 ChemDiv3_001317 CN/1C(=O)CC(S\C1=N\c2ccc(I)cc2)C(=O)NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L20 compound treatment 0.197 7.5E-4 0.02 0.2 0.00442 0.24 0.1882 0.7666 1229602 ChemDiv3_001318 Cc1ccc(cc1C(=O)Oc2cccc3cccnc23)S(=O)(=O)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L21 compound treatment 0.195 -0.00125 -0.04 0.192 -0.00358 -0.2 -0.1656 -0.8222 1681096 ChemDiv3_001319 COc1cccc(C(O)c2nccn2C)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L22 compound treatment 0.188 -0.00825 -0.24 0.184 -0.0116 -0.64 -0.6212 -0.9089 1212845 ChemDiv3_001320 CCn1c(C)nc2c(=O)oc3ccccc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L23 mock treatment 0.204 0.00775 0.22 0.212 0.0164 0.91 0.8003 0.8555 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 L24 mock treatment 0.195 -0.00125 -0.04 0.206 0.0104 0.58 0.3822 0.6616 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M01 compound treatment 0.21 0.0138 0.4 0.208 0.0124 0.69 0.7661 0.9658 3119209 ChemDiv3_001321 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M02 compound treatment 0.208 0.0118 0.34 0.201 0.00542 0.3 0.4515 0.9982 3119210 ChemDiv3_001322 COC(=O)CN1C(c2ccccc2)c3cc(C)ccc3N=C1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M03 compound treatment 0.198 0.00175 0.05 0.2 0.00442 0.24 0.2086 0.8354 3020541 ChemDiv3_001323 Clc1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M04 compound treatment 0.197 7.5E-4 0.02 0.208 0.0124 0.69 0.5012 0.729 3119211 ChemDiv3_001324 NNc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M05 compound treatment 0.19 -0.00625 -0.18 0.19 -0.00558 -0.31 -0.3457 -0.9671 3020543 ChemDiv3_001325 CC1=Nc2ccc(Br)cc2C(N1CC(=O)NN)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M06 compound treatment 0.204 0.00775 0.22 0.2 0.00442 0.24 0.3309 0.999 1584812 ChemDiv3_001326 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M07 compound treatment 0.193 -0.00325 -0.09 0.192 -0.00358 -0.2 -0.2063 -0.9415 1680758 ChemDiv3_001327 CCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3csc(C)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M08 compound treatment 0.203 0.00675 0.19 0.201 0.00542 0.3 0.3496 0.9781 3020614 ChemDiv3_001328 Cn1/c(=N/C(=O)c2ccc(F)cc2)/sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M09 compound treatment 0.196 -2.5E-4 -0.01 0.201 0.00542 0.3 0.2069 0.6899 1701030 ChemDiv3_001329 C1OC(OCC12COC(OC2)c3cccnc3)c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M10 compound treatment 0.209 0.0127 0.37 0.212 0.0164 0.91 0.9022 0.9207 1243322 ChemDiv3_001330 COC(=O)c1cc(ccc1Cl)N2C(=O)C3C4OC(C)(C=C4)C3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M11 compound treatment 0.188 -0.00825 -0.24 0.193 -0.00258 -0.14 -0.2691 -0.9702 3119212 ChemDiv3_001331 CC(=O)N/C(=C\c1ccccc1)/C(=O)Nc2cccc(C#N)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M12 compound treatment 0.197 7.5E-4 0.02 0.201 0.00542 0.3 0.2273 0.7561 1297939 ChemDiv3_001332 OC(=O)c1cc(NC(=O)Cc2cccs2)cc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M13 compound treatment 0.2 0.00375 0.11 0.204 0.00842 0.47 0.4058 0.8486 1112646 ChemDiv3_001333 Clc1ccc(cc1)C(=O)Nc2cccc(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M14 compound treatment 0.201 0.00475 0.14 0.195 -5.81E-4 -0.03 0.0741 0.5269 1527595 ChemDiv3_001334 O=C1CSC(N1C2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M15 compound treatment 0.174 -0.0222 -0.64 0.184 -0.0116 -0.64 -0.9066 -1.0 1359293 ChemDiv3_001335 CCCn1c(=N)n(CC(O)c2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M16 compound treatment 0.201 0.00475 0.14 0.2 0.00442 0.24 0.2697 0.9624 1703127 ChemDiv3_001336 Cc1nn(C(CC(=O)O)C(=O)O)c(C)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M17 compound treatment 0.184 -0.0123 -0.35 0.178 -0.0176 -0.97 -0.9375 -0.9059 3119213 ChemDiv3_001337 Cc1ccccc1C2CC(=O)c3c(N2)ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M18 compound treatment 0.194 -0.00225 -0.06 0.196 4.19E-4 0.02 -0.0294 -0.4276 3020623 ChemDiv3_001338 CCCCN1C(=O)/C(=C\2/Sc3ccc(OC)cc3N2C)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M19 compound treatment 0.2 0.00375 0.11 0.201 0.00542 0.3 0.2885 0.905 1127450 ChemDiv3_001339 COC(=O)c1c(NC(=O)c2c(C)onc2c3ccccc3Cl)sc4CCCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M20 compound treatment 0.214 0.0177 0.51 0.284 0.0884 4.89 3.8211 0.7768 1635195 ChemDiv3_001340 COc1ccc(NC(=O)Nc2c(SC)nsc2SC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M21 compound treatment 0.157 -0.0393 -1.13 0.15 -0.0456 -2.52 -2.5832 -0.9346 3119214 ChemDiv3_001341 Nc1ccc(cc1)C(=O)OCCCc2nc3cc4ccccc4cc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M22 compound treatment 0.193 -0.00325 -0.09 0.201 0.00542 0.3 0.1458 0.4641 1632781 ChemDiv3_001342 Cc1ccc(c(C)c1)S(=O)(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M23 mock treatment 0.189 -0.00725 -0.21 0.185 -0.0106 -0.59 -0.5617 -0.9037 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 M24 mock treatment 0.189 -0.00725 -0.21 0.199 0.00342 0.19 -0.014 -0.0496 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N01 compound treatment 0.199 0.00275 0.08 0.19 -0.00558 -0.31 -0.1623 -0.5091 1638529 ChemDiv3_001343 COC(=O)C1=C(CCS1)NC(=O)c2ccccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N02 compound treatment 0.199 0.00275 0.08 0.201 0.00542 0.3 0.2681 0.8643 1175429 ChemDiv3_001344 Cc1c(oc2ccccc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N03 compound treatment 0.208 0.0118 0.34 0.22 0.0244 1.35 1.1949 0.8578 3119343 ChemDiv3_001345 CCOc1cccc(c1)S(=O)(=O)N=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N04 compound treatment 0.201 0.00475 0.14 0.192 -0.00358 -0.2 -0.0433 -0.1797 3020687 ChemDiv3_001346 N/C(=N\O)/CSc1nc2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N05 compound treatment 0.201 0.00475 0.14 0.205 0.00942 0.52 0.4653 0.8636 1691239 ChemDiv3_001347 CCOC(=O)C1CCCN(Cc2ccccc2)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N06 compound treatment 0.194 -0.00225 -0.06 0.191 -0.00458 -0.25 -0.2251 -0.8603 1225871 ChemDiv3_001348 COc1ccc(OCC(=O)N2CCN(CC2)S(=O)(=O)c3ccc(OC)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N07 compound treatment 0.201 0.00475 0.14 0.203 0.00742 0.41 0.3871 0.8945 3119344 ChemDiv3_001349 CCOC(=O)c1sc2nc[nH]c(=O)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N08 compound treatment 0.196 -2.5E-4 -0.01 0.199 0.00342 0.19 0.1287 0.6797 1528087 ChemDiv3_001350 Cc1cc(C)nc(Nc2ncc(O)n2c3ccc(Cl)c(Cl)c3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N09 compound treatment 0.196 -2.5E-4 -0.01 0.191 -0.00458 -0.25 -0.1843 -0.7269 1141041 ChemDiv3_001351 OC(=O)CCP(=O)(O)CN1CCCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N10 compound treatment 0.143 -0.0532 -1.53 0.136 -0.0596 -3.3 -3.4163 -0.9395 1699621 ChemDiv3_001352 Clc1ccc(cc1Cl)C(=O)Cn2c(=N)n(Cc3ccccc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N11 compound treatment 0.169 -0.0273 -0.79 0.179 -0.0166 -0.92 -1.2041 -0.997 3020690 ChemDiv3_001353 CCC1C(=O)NC(=NC1=O)SCC(=O)Nc2ccc(Br)cn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N12 compound treatment 0.197 7.5E-4 0.02 0.19 -0.00558 -0.31 -0.2031 -0.656 1287141 ChemDiv3_001354 CC(=O)Nc1ccc(cc1)C(=O)CSc2nc(C)cc(O)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N13 compound treatment 0.241 0.0447 1.29 0.241 0.0454 2.51 2.689 0.952 1716124 ChemDiv3_001355 Cc1cc(OC(=O)C2COc3ccccc3O2)cc(C)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N14 compound treatment 0.19 -0.00625 -0.18 0.2 0.00442 0.24 0.0455 0.1499 3119345 ChemDiv3_001356 CCN1OCN(C1=N)c2nc(nc(n2)N(C)C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N15 compound treatment 0.27 0.0737 2.13 0.243 0.0474 2.62 3.3583 0.9945 3119346 ChemDiv3_001357 COc1ccc(cc1)c2cc3cc(OC)c(OC)cc3c(Cc4ccccc4)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N16 compound treatment 0.19 -0.00625 -0.18 0.191 -0.00458 -0.25 -0.3066 -0.986 1442772 ChemDiv3_001358 CCOC(=O)c1c[nH]c2c(C)c(Cl)ccc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N17 compound treatment 0.207 0.0107 0.31 0.222 0.0264 1.46 1.2527 0.8384 3119347 ChemDiv3_001359 Cc1cc(C)c2cccc(NC(=S)NC(=O)/C=C/c3ccccc3)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N18 compound treatment 0.195 -0.00125 -0.04 0.196 4.19E-4 0.02 -0.0091 -0.2116 1476763 ChemDiv3_001360 CC1CC(C)CN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N19 compound treatment 0.196 -2.5E-4 -0.01 0.201 0.00542 0.3 0.2069 0.6899 1211865 ChemDiv3_001361 COc1ccc(cc1)N2C(=O)CC(SCC(=O)O)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N20 compound treatment 0.162 -0.0343 -0.99 0.164 -0.0316 -1.75 -1.9336 -0.9635 1518987 ChemDiv3_001362 O=C(N1CCCc2ccccc12)c3cccc(c3)S(=O)(=O)NC4CCCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N21 compound treatment 0.193 -0.00325 -0.09 0.198 0.00242 0.13 0.0284 0.1739 1331290 ChemDiv3_001363 CC1=C(C(NC(=O)N1)c2ccccc2)C(=O)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N22 compound treatment 0.184 -0.0123 -0.35 0.177 -0.0186 -1.03 -0.9766 -0.8984 1486835 ChemDiv3_001364 Cc1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N23 mock treatment 0.192 -0.00425 -0.12 0.199 0.00342 0.19 0.0472 0.2092 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 N24 mock treatment 0.2 0.00375 0.11 0.191 -0.00458 -0.25 -0.1028 -0.373 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O01 compound treatment 0.225 0.0288 0.83 0.222 0.0264 1.46 1.6196 0.9639 1423808 ChemDiv3_001365 CCOc1ccc(cc1Br)C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O02 compound treatment 0.194 -0.00225 -0.06 0.199 0.00342 0.19 0.0879 0.4396 3119348 ChemDiv3_001366 CCN1C(=O)c2cccc3c(NC(=S)NC(=O)c4ccccc4)ccc1c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O03 compound treatment 0.219 0.0227 0.66 0.25 0.0544 3.01 2.5928 0.8414 3020430 ChemDiv3_001367 Cc1cccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3)/SC2=S)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O04 compound treatment 0.21 0.0138 0.4 0.21 0.0144 0.8 0.8444 0.9479 1324540 ChemDiv3_001368 CCOc1ccc(NC(=O)NC2(CC3CC4CC(C3)C2)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O05 compound treatment 0.213 0.0168 0.48 0.195 -5.81E-4 -0.03 0.3187 0.6586 1278554 ChemDiv3_001369 Clc1cccc(c1)C(=O)NCC(=O)Nc2ccc(Br)cc2C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O06 compound treatment 0.205 0.00875 0.25 0.201 0.00542 0.3 0.3904 0.9963 1711492 ChemDiv3_001370 CN1N=C(C(NC(=O)C)C1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O07 compound treatment 0.199 0.00275 0.08 0.197 0.00142 0.08 0.1116 1.0 1278126 ChemDiv3_001371 CC(C)Oc1ccc2c(=O)c(c(C)oc2c1)c3ccc4OCCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O08 compound treatment 0.203 0.00675 0.19 0.215 0.0194 1.07 0.8973 0.8218 3021156 ChemDiv3_001372 N(=c/1\scc(c2cccs2)n1c3ccccc3)\c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O09 compound treatment 0.216 0.0198 0.57 0.214 0.0184 1.02 1.1232 0.9622 3021157 ChemDiv3_001373 FC(F)(F)c1ccccc1/C=C/2\N=C(OC2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O10 compound treatment 0.214 0.0177 0.51 0.22 0.0244 1.35 1.3171 0.9117 3021158 ChemDiv3_001374 COc1ccccc1NC(=O)/C=C\c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O11 compound treatment 0.19 -0.00625 -0.18 0.191 -0.00458 -0.25 -0.3066 -0.986 3119349 ChemDiv3_001375 CCCCn1c(Cc2ccccc2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O12 compound treatment 0.212 0.0158 0.45 0.212 0.0164 0.91 0.9634 0.9486 1533954 ChemDiv3_001376 OC(=O)c1cc(NC(=O)c2cccs2)cc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O13 compound treatment 0.195 -0.00125 -0.04 0.187 -0.00858 -0.47 -0.3612 -0.7586 1377349 ChemDiv3_001377 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O14 compound treatment 0.21 0.0138 0.4 0.203 0.00742 0.41 0.5705 0.9998 3119350 ChemDiv3_001378 CCOC(=O)CC/1=NN(C(=O)\C1=C/c2cc(OC)c(OC)cc2OC)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O15 compound treatment 0.205 0.00875 0.25 0.208 0.0124 0.69 0.6642 0.9074 3021159 ChemDiv3_001379 CCn1c(/C=N/c2ccccc2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O16 compound treatment 0.22 0.0238 0.68 0.249 0.0534 2.96 2.574 0.8484 1912932 ChemDiv3_001380 CCOC(=O)C1CNN=C1C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O17 compound treatment 0.194 -0.00225 -0.06 0.198 0.00242 0.13 0.0488 0.3281 1144944 ChemDiv3_001381 CCOC(=O)c1ccc2nc(ccc2c1)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O18 compound treatment 0.263 0.0668 1.92 0.282 0.0864 4.78 4.7415 0.9199 3021160 ChemDiv3_001382 CCN1/C(=C\C(=S)CC)/Sc2ccc(Cl)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O19 compound treatment 0.194 -0.00225 -0.06 0.192 -0.00358 -0.2 -0.1859 -0.892 1434944 ChemDiv3_001383 Brc1ccc(OCC(=O)NCC2CCCO2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O20 compound treatment 0.186 -0.0103 -0.3 0.191 -0.00458 -0.25 -0.3881 -0.9971 1002861 ChemDiv3_001384 CC(Oc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O21 compound treatment 0.19 -0.00625 -0.18 0.192 -0.00358 -0.2 -0.2675 -0.9989 3119351 ChemDiv3_001385 O=C(Nc1cc2c(ccc3ccccc32)oc1=O)/C=C/c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O22 compound treatment 0.198 0.00175 0.05 0.197 0.00142 0.08 0.0912 0.9771 3021161 ChemDiv3_001386 CCOC(=O)/C=C(\C)/Nc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O23 mock treatment 0.189 -0.00725 -0.21 0.193 -0.00258 -0.14 -0.2487 -0.9828 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 O24 mock treatment 0.202 0.00575 0.17 0.204 0.00842 0.47 0.4466 0.9032 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P01 compound treatment 0.248 0.0517 1.49 0.228 0.0324 1.79 2.3231 0.9958 1607061 ChemDiv3_001387 COC(=O)C1=C(CCS1)NC(=O)c2cccc(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P02 compound treatment 0.198 0.00175 0.05 0.204 0.00842 0.47 0.3651 0.7791 3021162 ChemDiv3_001388 CN1CNC(=NS(=O)(=O)c2ccc(NC(=O)C)cc2)NC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P03 compound treatment 0.211 0.0147 0.43 0.211 0.0154 0.85 0.9039 0.9483 1145842 ChemDiv3_001389 CCCCn1c(Br)nc2n(C)c(=O)[nH]c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P04 compound treatment 0.202 0.00575 0.17 0.197 0.00142 0.08 0.1727 0.9418 1326168 ChemDiv3_001390 CCOC(=O)c1[nH]c(C(=O)O)c(CC)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P05 compound treatment 0.213 0.0168 0.48 0.219 0.0234 1.3 1.2576 0.9095 3119352 ChemDiv3_001391 CC1=CC(=O)C=C(C)C1=NS(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P06 compound treatment 0.198 0.00175 0.05 0.199 0.00342 0.19 0.1694 0.8654 1659137 ChemDiv3_001392 CC(C)CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P07 compound treatment 0.206 0.00975 0.28 0.204 0.00842 0.47 0.5281 0.9707 1602384 ChemDiv3_001393 COc1cccc(c1)C(=O)NCCN2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P08 compound treatment 0.197 7.5E-4 0.02 0.197 0.00142 0.08 0.0708 0.8694 3119353 ChemDiv3_001394 CC1CCc2sc(NC(=O)C(Cc3ccccc3)Cc4ccccc4)c(C#N)c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P09 compound treatment 0.097 -0.0993 -2.86 0.104 -0.0916 -5.07 -5.6058 -0.9634 3021163 ChemDiv3_001395 CCOC(=O)c1c(oc2ccc(O)c(CSCC(=O)Nc3ccccc3)c12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P10 compound treatment 0.197 7.5E-4 0.02 0.189 -0.00658 -0.36 -0.2422 -0.664 3119354 ChemDiv3_001396 Cc1cccc(c1)C(=O)Sc2cccccc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P11 compound treatment 0.269 0.0727 2.1 0.269 0.0734 4.06 4.3552 0.9527 1345562 ChemDiv3_001397 Cc1ccc(o1)c2c(C#N)c(SCC=C)nc3CCCCc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P12 compound treatment 0.194 -0.00225 -0.06 0.19 -0.00558 -0.31 -0.2642 -0.8373 1469960 ChemDiv3_001398 CN1CCN(CCCN2C(SCC2=O)c3ccc(F)cc3)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P13 compound treatment 0.205 0.00875 0.25 0.206 0.0104 0.58 0.586 0.9312 1737932 ChemDiv3_001399 COC(=O)COc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P14 compound treatment 0.19 -0.00625 -0.18 0.191 -0.00458 -0.25 -0.3066 -0.986 1405560 ChemDiv3_001400 Cc1ccc(OCC(O)CN2C(=O)NC(C)(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P15 compound treatment 0.198 0.00175 0.05 0.202 0.00642 0.36 0.2868 0.7995 1711766 ChemDiv3_001401 CCc1nc(cc2cc(OC)c(OC)cc12)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P16 compound treatment 0.192 -0.00425 -0.12 0.198 0.00242 0.13 0.008 0.0443 3021164 ChemDiv3_001402 Cc1ccc(cc1C)S(=O)(=O)N2CCCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P17 compound treatment 0.203 0.00675 0.19 0.208 0.0124 0.69 0.6235 0.873 1435290 ChemDiv3_001403 CC1(C)Cc2c(sc3ncn4nc(nc4c23)c5ccccc5)C(C)(C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P18 compound treatment 0.195 -0.00125 -0.04 0.256 0.0604 3.34 2.3384 0.6994 1603940 ChemDiv3_001404 COc1ccccc1NC(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P19 compound treatment 0.2 0.00375 0.11 0.208 0.0124 0.69 0.5623 0.8084 3119355 ChemDiv3_001405 CC(C)Oc1ccc(cc1)C2CC(=O)NNC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P20 compound treatment 0.197 7.5E-4 0.02 0.199 0.00342 0.19 0.1491 0.7828 1788078 ChemDiv3_001406 Cc1ccc(cc1S(=O)(=O)N2CCCC2)S(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P21 compound treatment 0.144 -0.0522 -1.51 0.15 -0.0456 -2.52 -2.8482 -0.9696 3021165 ChemDiv3_001407 O=C(NN1C(=O)/C(=C\c2cccnc2)/SC1=S)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P22 compound treatment 0.19 -0.00625 -0.18 0.196 4.19E-4 0.02 -0.111 -0.611 1314274 ChemDiv3_001408 COc1ccc(cc1)n2nc3ccc(NC(=O)c4ccc(cc4)c5ccccc5)cc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P23 mock treatment 0.2 0.00375 0.11 0.196 4.19E-4 0.02 0.0928 0.8398 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2004 P24 mock treatment 0.223 0.0267 0.77 0.213 0.0174 0.96 1.2267 0.9939 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A01 compound treatment 0.218 0.0213 0.62 0.194 0.0174 0.96 1.1171 0.9764 1172919 ChemDiv3_001409 COc1ccc(cc1OC)C(=O)Nc2ccc(cc2)c3nc4cc(C)cc(C)c4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A02 compound treatment 0.202 0.00534 0.15 0.162 -0.0146 -0.81 -0.461 -0.5618 1360520 ChemDiv3_001410 CC(C)C1C(NC(CC1=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A03 compound treatment 0.196 -6.56E-4 -0.02 0.166 -0.0106 -0.58 -0.4268 -0.7296 1912544 ChemDiv3_001411 OC(=O)CSCCc1ccncc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A04 compound treatment 0.201 0.00434 0.13 0.16 -0.0166 -0.92 -0.5596 -0.6049 1141661 ChemDiv3_001412 Clc1cccc2n(c3ccc(Br)cc3)c4nc(=O)[nH]c(=O)c4cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A05 compound treatment 0.202 0.00534 0.15 0.161 -0.0156 -0.86 -0.5001 -0.5716 3021166 ChemDiv3_001413 CC1(C)CC(=O)C(=CNCCN2CCOCC2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A06 compound treatment 0.211 0.0143 0.41 0.176 -5.67E-4 -0.03 0.2702 0.6516 3119497 ChemDiv3_001414 CC(O)c1cccc(NC(=O)c2cnn3C(CC(Nc23)c4cccs4)C(F)(F)F)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A07 compound treatment 0.277 0.0803 2.32 0.227 0.0504 2.79 3.6106 0.9957 1556247 ChemDiv3_001415 COc1cccc(c1)C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A08 compound treatment 0.201 0.00434 0.13 0.188 0.0114 0.63 0.5358 0.8309 1464561 ChemDiv3_001416 CC(=O)Nc1cc2ccc(OC(=O)C)cc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A09 compound treatment 0.217 0.0203 0.59 0.158 -0.0186 -1.03 -0.3118 -0.2636 3021167 ChemDiv3_001417 Cc1cc(c(C#N)c(=S)[nH]1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A10 compound treatment 0.205 0.00834 0.24 0.173 -0.00357 -0.2 0.0305 0.0981 1216127 ChemDiv3_001418 CC(=O)N(Cc1ccccc1)C2CCCc3c2[nH]c4ccc(C)cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A11 compound treatment 0.205 0.00834 0.24 0.18 0.00343 0.19 0.3044 0.9932 1428104 ChemDiv3_001419 O=C(Nn1cnc2ccccc2c1=O)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A12 compound treatment 0.232 0.0353 1.02 0.188 0.0114 0.63 1.1676 0.9737 3119498 ChemDiv3_001420 CCOc1cc(/C=C\2/SC(=O)NC2=O)ccc1OCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A13 compound treatment 0.196 -6.56E-4 -0.02 0.158 -0.0186 -1.03 -0.7398 -0.72 3021168 ChemDiv3_001421 O=C1CC(CC(=O)C1=CNCc2ccco2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A14 compound treatment 0.202 0.00534 0.15 0.166 -0.0106 -0.58 -0.3045 -0.5036 3119499 ChemDiv3_001422 CC(C)c1ccc(/C=C\2/N(C(=O)C)C(=S)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A15 compound treatment 0.212 0.0153 0.44 0.164 -0.0126 -0.7 -0.1789 -0.2172 1202793 ChemDiv3_001423 Cn1c(NC(=O)c2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A16 compound treatment 0.198 0.00134 0.04 0.156 -0.0206 -1.14 -0.7773 -0.6826 1785399 ChemDiv3_001424 CCC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A17 compound treatment 0.201 0.00434 0.13 0.163 -0.0136 -0.75 -0.4423 -0.5811 1694993 ChemDiv3_001425 Clc1c(cnn(c2ccccc2)c1=O)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A18 compound treatment 0.455 0.258 7.45 0.34 0.163 9.04 11.6594 0.9953 3119500 ChemDiv3_001426 O=C1/C(=C\NCc2ccccc2)/Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A19 compound treatment 0.235 0.0383 1.11 0.178 0.00143 0.08 0.8375 0.7559 1385512 ChemDiv3_001427 O=C(Nc1ccc2nn(nc2c1)c3ccccc3)C(c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A20 compound treatment 0.204 0.00734 0.21 0.154 -0.0226 -1.25 -0.7332 -0.579 3021169 ChemDiv3_001428 Brc1ccccc1c2nc3sc4CCCc4c3c(=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A21 compound treatment 0.192 -0.00466 -0.13 0.154 -0.0226 -1.25 -0.9778 -0.7786 1737060 ChemDiv3_001429 CN1CCc2c(C1)sc3NC(NC(=O)c23)c4ccc(OC(=O)c5ccccc5Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A22 compound treatment 0.207 0.0103 0.3 0.173 -0.00357 -0.2 0.0713 0.1993 3021170 ChemDiv3_001430 CCOC(=O)c1c(N/C=C\2/C(=O)N(C)c3ccccc23)scc1c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A23 mock treatment 0.199 0.00234 0.07 0.157 -0.0196 -1.08 -0.7178 -0.6617 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 A24 mock treatment 0.231 0.0343 0.99 0.211 0.0344 1.91 2.0471 0.9535 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B01 compound treatment 0.214 0.0173 0.5 0.195 0.0184 1.02 1.0747 0.9461 3119501 ChemDiv3_001431 CCOc1ccc(/C=N\n2c(C)nnc2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B02 compound treatment 0.246 0.0493 1.42 0.194 0.0174 0.96 1.6877 0.9821 3119502 ChemDiv3_001432 CCOc1ccc(/C=C/2\SC(=NC2=O)Nc3cccc(C)c3C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B03 compound treatment 0.207 0.0103 0.3 0.166 -0.0106 -0.58 -0.2026 -0.3087 3021171 ChemDiv3_001433 Cc1ccc(CN2CCN(CC2)/N=C\C=C\c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B04 compound treatment 0.215 0.0183 0.53 0.18 0.00343 0.19 0.5082 0.9046 3119503 ChemDiv3_001434 Cn1/c(=N/C(=O)CCSc2ccccc2)/sc3cc(Cl)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B05 compound treatment 0.201 0.00434 0.13 0.188 0.0114 0.63 0.5358 0.8309 1384175 ChemDiv3_001435 Cc1cc(C)n(n1)C(=O)CNC(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B06 compound treatment 0.222 0.0253 0.73 0.226 0.0494 2.74 2.4506 0.8656 3119504 ChemDiv3_001436 CC(C)(C)n1nc2CSCc2c1NC(=O)/C=C/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B07 compound treatment 0.204 0.00734 0.21 0.174 -0.00257 -0.14 0.0493 0.1932 1576625 ChemDiv3_001437 Cc1ccc(C)c(c1)C(=O)COC(=O)c2cccc(n2)C(=O)OCC(=O)c3cc(C)ccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B08 compound treatment 0.198 0.00134 0.04 0.168 -0.00857 -0.47 -0.3078 -0.6472 1569810 ChemDiv3_001438 Clc1ccc(COc2ccc3c4CCCc4c(=O)oc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B09 compound treatment 0.195 -0.00166 -0.05 0.192 0.0154 0.85 0.5701 0.6665 1294258 ChemDiv3_001439 Brc1cc(Br)c2cccnc2c1OC(=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B10 compound treatment 0.239 0.0423 1.22 0.148 -0.0286 -1.58 -0.2546 -0.1275 3119505 ChemDiv3_001440 COc1cc([o+]c2ccccc12)c3ccc(cc3)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B11 compound treatment 0.201 0.00434 0.13 0.167 -0.00957 -0.53 -0.2858 -0.5254 3119506 ChemDiv3_001441 C(N1C2=NCCCN2c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B12 compound treatment 0.198 0.00134 0.04 0.164 -0.0126 -0.7 -0.4643 -0.6667 3021172 ChemDiv3_001442 Clc1ccc2sc(cc(=O)c2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B13 compound treatment 0.19 -0.00666 -0.19 0.197 0.0204 1.13 0.6638 0.5788 1656193 ChemDiv3_001443 CC(C)(C)c1ccc(Cn2c(=N)n(CCO)c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B14 compound treatment 0.2 0.00334 0.1 0.174 -0.00257 -0.14 -0.0323 -0.188 1367556 ChemDiv3_001444 Cc1nn(C(=O)C2(CC3CC4CC(C3)C2)C4)c(C)c1Sc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B15 compound treatment 0.2 0.00334 0.1 0.174 -0.00257 -0.14 -0.0323 -0.188 3119507 ChemDiv3_001445 O=C1OC2(CCCC2)OC(=O)C1=Cc3c[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B16 compound treatment 0.21 0.0133 0.38 0.184 0.00743 0.41 0.5628 0.9994 1164014 ChemDiv3_001446 COc1ccc(Cn2c3ccccc3c4nc5ccccc5nc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B17 compound treatment 0.269 0.0723 2.09 0.197 0.0204 1.13 2.2738 0.9587 1193371 ChemDiv3_001447 CN(C)c1ccc(CNc2ccc3n(cnc3c2)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B18 compound treatment 0.2 0.00334 0.1 0.166 -0.0106 -0.58 -0.3453 -0.5827 3119508 ChemDiv3_001448 CCN(CC)c1nc2c(C)cccn2c(=O)c1/C=N/O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B19 compound treatment 0.224 0.0273 0.79 0.173 -0.00357 -0.2 0.4177 0.5142 3021173 ChemDiv3_001449 CCCOc1ccc(/C=C/C(=O)Nc2nccs2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B20 compound treatment 0.225 0.0283 0.82 0.18 0.00343 0.19 0.712 0.8489 1665994 ChemDiv3_001450 C=CCN(CC=C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B21 compound treatment 0.198 0.00134 0.04 0.18 0.00343 0.19 0.1617 0.8341 1144767 ChemDiv3_001451 Cn1cc(C(=O)c2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B22 compound treatment 0.208 0.0113 0.33 0.163 -0.0136 -0.75 -0.2996 -0.3659 1499357 ChemDiv3_001452 CC(=O)N1CCN(CC1)C(=S)c2ccc(o2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B23 mock treatment 0.199 0.00234 0.07 0.166 -0.0106 -0.58 -0.3656 -0.6213 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 B24 mock treatment 0.195 -0.00166 -0.05 0.195 0.0184 1.02 0.6874 0.6733 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C01 compound treatment 0.213 0.0163 0.47 0.176 -5.67E-4 -0.03 0.3109 0.6586 1424763 ChemDiv3_001453 Ic1ccc(Nc2nc3nonc3nc2N4CCCCC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C02 compound treatment 0.142 -0.0547 -1.58 0.154 -0.0226 -1.25 -1.9968 -0.9934 3021226 ChemDiv3_001454 CCN/1CCS\C1=C/C=C/C2=[N+](CC)CCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C03 compound treatment 0.163 -0.0337 -0.97 0.153 -0.0236 -1.3 -1.608 -0.9894 1048602 ChemDiv3_001455 CCCCc1oc2ccccc2c1C(=O)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C04 compound treatment 0.182 -0.0147 -0.42 0.167 -0.00957 -0.53 -0.673 -0.9938 1647191 ChemDiv3_001456 CC(C)(C)C1CCc2nc(N)c3c(=O)oc4ccccc4c3c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C05 compound treatment 0.18 -0.0167 -0.48 0.159 -0.0176 -0.97 -1.0267 -0.9471 1247277 ChemDiv3_001457 COc1cccc(c1)C2N(C(=O)C)c3ccccc3NC4=C2C(=O)CC(C)(C)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C06 compound treatment 0.199 0.00234 0.07 0.178 0.00143 0.08 0.1038 0.9968 3119509 ChemDiv3_001458 CCC(C)NC(=O)c1nn2C(CC(Nc2c1Cl)c3ccc(OC)cc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C07 compound treatment 0.2 0.00334 0.1 0.172 -0.00457 -0.25 -0.1105 -0.4087 1174490 ChemDiv3_001459 COc1ccc(cc1)C2CC(=NN2S(=O)(=O)c3ccc(C)cc3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C08 compound treatment 0.21 0.0133 0.38 0.21 0.0334 1.85 1.58 0.8362 3021227 ChemDiv3_001460 O=C/1SC(=N\C1=C\c2ccco2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C09 compound treatment 0.186 -0.0107 -0.31 0.163 -0.0136 -0.75 -0.748 -0.9222 1606754 ChemDiv3_001461 COc1ccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C10 compound treatment 0.186 -0.0107 -0.31 0.104 -0.0726 -4.02 -3.0563 -0.759 3021228 ChemDiv3_001462 CN(C)/C=C\1/Nc2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C11 compound treatment 0.223 0.0263 0.76 0.196 0.0194 1.08 1.2972 0.9855 3119510 ChemDiv3_001463 Clc1ccccc1/C=C/C(=O)Nn2cnc3ccccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C12 compound treatment 0.209 0.0123 0.36 0.217 0.0404 2.24 1.8335 0.8094 3021229 ChemDiv3_001464 C/C(=C\c1ccccc1)/C=C\2/SC(=O)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C13 compound treatment 0.162 -0.0347 -1.0 0.139 -0.0376 -2.08 -2.1761 -0.9436 3119511 ChemDiv3_001465 CC(C)CCNC=C1C(=O)CC(CC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C14 compound treatment 0.185 -0.0117 -0.34 0.171 -0.00557 -0.31 -0.4554 -0.9991 3119512 ChemDiv3_001466 CC(=O)N/1C(=S)NC(=O)\C1=C/c2c(Cl)cccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C15 compound treatment 0.187 -0.00966 -0.28 0.159 -0.0176 -0.97 -0.8841 -0.8744 1388103 ChemDiv3_001467 COc1ccc(cc1)n2c(nc3ccccc3c2=O)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C16 compound treatment 0.179 -0.0177 -0.51 0.143 -0.0336 -1.86 -1.6731 -0.8688 3119513 ChemDiv3_001468 CN1CCN(Cc2c(O)ccc3c(=O)c(c4ccc(Cl)cc4Cl)c(oc23)C(F)(F)F)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C17 compound treatment 0.185 -0.0117 -0.34 0.151 -0.0256 -1.41 -1.2378 -0.8514 1040451 ChemDiv3_001469 Clc1c(cnn(c2ccccc2)c1=O)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C18 compound treatment 0.189 -0.00766 -0.22 0.164 -0.0126 -0.7 -0.6477 -0.8879 3119818 ChemDiv3_001470 CCC(=O)Oc1ccc(Br)cc1/C=C/2\Sc3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C19 compound treatment 0.195 -0.00166 -0.05 0.175 -0.00157 -0.09 -0.095 -0.9605 1725871 ChemDiv3_001471 CC(C)(C)c1ccc(OCC(=O)Nc2ccc3c(c2)oc4ccccc43)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C20 compound treatment 0.198 0.00134 0.04 0.158 -0.0186 -1.03 -0.699 -0.68 3021230 ChemDiv3_001472 CCOC(=O)c1c(C)n(CC)c2ccc(OC)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C21 compound treatment 0.204 0.00734 0.21 0.143 -0.0336 -1.86 -1.1636 -0.6225 1698973 ChemDiv3_001473 Nc1ccc2nc(SCc3cccc(F)c3)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C22 compound treatment 0.209 0.0123 0.36 0.176 -5.67E-4 -0.03 0.2294 0.6423 3119657 ChemDiv3_001474 CN1C(=O)/C(=C/Nc2cccc3ccccc23)/c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C23 mock treatment 0.18 -0.0167 -0.48 0.15 -0.0266 -1.47 -1.3789 -0.8917 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 C24 mock treatment 0.195 -0.00166 -0.05 0.177 4.33E-4 0.02 -0.0168 -0.3145 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D01 compound treatment 0.19 -0.00666 -0.19 0.179 0.00243 0.13 -0.0405 -0.1726 3021231 ChemDiv3_001475 CCc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D02 compound treatment 0.318 0.121 3.5 0.287 0.11 6.11 6.7937 0.965 3119658 ChemDiv3_001476 COC(=O)CCN1C(=O)/C(=C\c2cccs2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D03 compound treatment 0.214 0.0173 0.5 0.178 0.00143 0.08 0.4096 0.8092 3119659 ChemDiv3_001477 Clc1ccc(CN2CCN(CC2)/N=C\3/C(=O)Nc4ccccc34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D04 compound treatment 0.213 0.0163 0.47 0.196 0.0194 1.08 1.0934 0.9314 1518636 ChemDiv3_001478 CCOC(=O)C1CCN(CC1)C(=S)NC2Cc3ccccc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D05 compound treatment 0.198 0.00134 0.04 0.172 -0.00457 -0.25 -0.1513 -0.5918 1671796 ChemDiv3_001479 Cc1cc(C)n(n1)C(=O)CNC(=O)COc2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D06 compound treatment 0.206 0.00934 0.27 0.196 0.0194 1.08 0.9507 0.8577 1229552 ChemDiv3_001480 Cc1ccc(cc1)C(=O)Nc2c3CSCc3nn2c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D07 compound treatment 0.186 -0.0107 -0.31 0.179 0.00243 0.13 -0.122 -0.3637 1448199 ChemDiv3_001481 O=C(c1ccccc1)c2ccc(Oc3cc(C#N)c4ccccc4n3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D08 compound treatment 0.19 -0.00666 -0.19 0.157 -0.0196 -1.08 -0.9012 -0.8196 1186512 ChemDiv3_001482 OC(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D09 compound treatment 0.186 -0.0107 -0.31 0.196 0.0194 1.08 0.5431 0.4857 1377235 ChemDiv3_001483 CCCCn1c(N)nc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D10 compound treatment 0.26 0.0633 1.83 0.211 0.0344 1.91 2.6382 0.9998 1023460 ChemDiv3_001484 Cc1cc(cc([o+]1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D11 compound treatment 0.348 0.151 4.36 0.159 -0.0176 -0.97 2.3972 0.5364 3021232 ChemDiv3_001485 Brc1ccc(s1)C(=O)CN2C3=NCCCN3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D12 compound treatment 0.202 0.00534 0.15 0.186 0.00943 0.52 0.478 0.8783 1192182 ChemDiv3_001486 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(N2CCCC2)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D13 compound treatment 0.167 -0.0297 -0.85 0.176 -5.67E-4 -0.03 -0.6266 -0.7326 1376656 ChemDiv3_001487 CCCCn1c(=N)n(CCOc2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D14 compound treatment 0.197 3.44E-4 0.01 0.165 -0.0116 -0.64 -0.4455 -0.6961 1598019 ChemDiv3_001488 CC(=O)Oc1ccc2c(=O)c(c(C)oc2c1C)c3ccccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D15 compound treatment 0.189 -0.00766 -0.22 0.164 -0.0126 -0.7 -0.6477 -0.8879 3119660 ChemDiv3_001489 CCOC(=O)C1=NNC2C1C(=O)N(C2=O)c3cccc(Cl)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D16 compound treatment 0.187 -0.00966 -0.28 0.164 -0.0126 -0.7 -0.6885 -0.9192 1618279 ChemDiv3_001490 Cc1ccc2nc(Cl)c(CC3CC(=NN3C(=O)CCCC(=O)O)c4ccccc4)cc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D17 compound treatment 0.187 -0.00966 -0.28 0.12 -0.0566 -3.13 -2.4099 -0.767 1508458 ChemDiv3_001491 Cc1ccc(cc1)n2cnc3cc(NC(=O)c4ccccc4)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D18 compound treatment 0.198 0.00134 0.04 0.18 0.00343 0.19 0.1617 0.8341 1297401 ChemDiv3_001492 Cc1cc(OCc2c(F)cccc2Cl)c3c4CCCCc4c(=O)oc3c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D19 compound treatment 0.185 -0.0117 -0.34 0.142 -0.0346 -1.91 -1.5899 -0.8188 1442148 ChemDiv3_001493 Cc1cccc(c1)N2COc3ccc4ccccc4c3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D20 compound treatment 0.212 0.0153 0.44 0.178 0.00143 0.08 0.3688 0.8208 1177599 ChemDiv3_001494 COc1ccccc1C(=O)Nc2c3CSCc3nn2c4ccc(Oc5ccccc5)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D21 compound treatment 0.208 0.0113 0.33 0.175 -0.00157 -0.09 0.1699 0.5023 1313552 ChemDiv3_001495 O=C(Cn1c2ncnn2c3ccccc13)c4ccc(cc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D22 compound treatment 0.191 -0.00566 -0.16 0.163 -0.0136 -0.75 -0.6461 -0.8411 1124488 ChemDiv3_001496 CSc1nc2ccc3nc(NC(=O)c4ccccc4C)sc3c2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D23 mock treatment 0.196 -6.56E-4 -0.02 0.163 -0.0136 -0.75 -0.5442 -0.7247 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 D24 mock treatment 0.188 -0.00866 -0.25 0.175 -0.00157 -0.09 -0.2377 -0.9 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E01 compound treatment 0.211 0.0143 0.41 0.218 0.0414 2.29 1.9134 0.8214 1465681 ChemDiv3_001497 Brc1ccc(NC(=O)c2ccc3nsnc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E02 compound treatment 0.198 0.00134 0.04 0.205 0.0284 1.57 1.1398 0.7243 1437302 ChemDiv3_001498 Clc1nc(NCCN2CCOCC2)nc(NC3CCCCC3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E03 compound treatment 0.24 0.0433 1.25 0.233 0.0564 3.12 3.0913 0.9192 1173233 ChemDiv3_001499 S=C(Nc1ccccc1)Nc2ccc3c(c2)oc4ccccc43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E04 compound treatment 0.194 -0.00266 -0.08 0.191 0.0144 0.8 0.5106 0.6364 1598038 ChemDiv3_001500 CCOc1cccc(c1)C(=O)Oc2cccc3ccc(C)nc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E05 compound treatment 0.2 0.00334 0.1 0.171 -0.00557 -0.31 -0.1496 -0.4637 1192729 ChemDiv3_001501 CC(C)OC(=O)C1=C(C)OC23OC(=C(C#N)C31C(=O)c4ccccc42)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E06 compound treatment 0.19 -0.00666 -0.19 0.183 0.00643 0.36 0.116 0.287 1490936 ChemDiv3_001502 CCC(C)C1NC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E07 compound treatment 0.23 0.0333 0.96 0.238 0.0614 3.4 3.0831 0.8728 3119661 ChemDiv3_001503 Cc1ccc2nc(O)c(C3=NN(C(C3)c4ccccc4)C(=O)CCC(=O)O)c(c5ccccc5)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E08 compound treatment 0.189 -0.00766 -0.22 0.198 0.0214 1.19 0.6825 0.5658 1449149 ChemDiv3_001504 CCC(=O)Nc1ccc(cc1NC(=O)CC)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E09 compound treatment 0.189 -0.00766 -0.22 0.197 0.0204 1.13 0.6434 0.5585 1579424 ChemDiv3_001505 Cc1c(Cc2ccccc2)c(Cl)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E10 compound treatment 0.202 0.00534 0.15 0.209 0.0324 1.79 1.3778 0.765 3119662 ChemDiv3_001506 CCN1C(=O)/C(=C\C=C\c2ccccc2Cl)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E11 compound treatment 0.199 0.00234 0.07 0.158 -0.0186 -1.03 -0.6786 -0.6592 1182144 ChemDiv3_001507 Cc1cc(N2CCOCC2)c3c(N)cc(C)c(C)c3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E12 compound treatment 0.219 0.0223 0.64 0.224 0.0474 2.62 2.3112 0.8552 3021233 ChemDiv3_001508 COc1cc(/C=C\2/SC(=S)NC2=O)ccc1OC(=O)c3cccc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E13 compound treatment 0.17 -0.0267 -0.77 0.214 0.0374 2.07 0.9213 0.417 1369185 ChemDiv3_001509 CCNCC(O)c1cccc(OC(=O)c2ccccc2C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E14 compound treatment 0.186 -0.0107 -0.31 0.156 -0.0206 -1.14 -1.0218 -0.8669 3119663 ChemDiv3_001510 CCN1C(=O)/C(=C/2\NC(=S)NC2=O)/c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E15 compound treatment 0.19 -0.00666 -0.19 0.201 0.0244 1.35 0.8203 0.6007 1448713 ChemDiv3_001511 CC(=O)Nc1ccccc1C(=O)N(Cc2ccccc2)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E16 compound treatment 0.201 0.00434 0.13 0.185 0.00843 0.47 0.4185 0.8662 3119664 ChemDiv3_001512 Cc1ccccc1/N=C/2\C(=O)N(CN3CCCCC3)c4ccc(Br)cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E17 compound treatment 0.211 0.0143 0.41 0.194 0.0174 0.96 0.9744 0.9285 3021234 ChemDiv3_001513 Clc1c(cn[nH]c1=O)N2CCCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E18 compound treatment 0.199 0.00234 0.07 0.281 0.104 5.78 4.1336 0.7153 3119665 ChemDiv3_001514 C/C(=C/1\Sc2ccccc2C1=O)/Nc3ccc(C)cc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E19 compound treatment 0.234 0.0373 1.08 0.226 0.0494 2.74 2.6951 0.9169 1455795 ChemDiv3_001515 O=C(COc1ccc2ccccc2c1)Nc3cccc(c3)c4nc5ncccc5o4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E20 compound treatment 0.289 0.0923 2.66 0.296 0.119 6.61 6.5547 0.9201 1548836 ChemDiv3_001516 CCOC(=O)c1c(C)n(c2ccc(OC)cc2)c3ccc(OC)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E21 compound treatment 0.221 0.0243 0.7 0.218 0.0414 2.29 2.1172 0.8831 3021235 ChemDiv3_001517 Nc1ccc2nc(SCc3ccccc3Cl)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E22 compound treatment 0.326 0.129 3.73 0.175 -0.00157 -0.09 2.5748 0.6905 3119666 ChemDiv3_001518 O=C/1OC(=N\C1=C/Nc2ccccc2)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E23 mock treatment 0.203 0.00634 0.18 0.176 -5.67E-4 -0.03 0.1071 0.5774 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 E24 mock treatment 0.198 0.00134 0.04 0.202 0.0254 1.41 1.0224 0.7263 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F01 compound treatment 0.212 0.0153 0.44 0.177 4.33E-4 0.02 0.3297 0.7443 3119667 ChemDiv3_001519 Clc1cccc(/C=N/N2CCN(Cc3ccccc3)CC2)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F02 compound treatment 0.195 -0.00166 -0.05 0.174 -0.00257 -0.14 -0.1342 -0.8956 3021236 ChemDiv3_001520 Brc1cccc(/C=C/2\SC(=S)N(CC(=O)N3CCCc4ccccc34)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F03 compound treatment 0.194 -0.00266 -0.08 0.212 0.0354 1.96 1.3322 0.679 3119668 ChemDiv3_001521 C(N1CCN(CC1)/N=C/C=C/c2ccccc2)c3cccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F04 compound treatment 0.203 0.00634 0.18 0.168 -0.00857 -0.47 -0.2059 -0.4052 1686599 ChemDiv3_001522 O=C(NCc1n[nH]c(=S)n1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F05 compound treatment 0.185 -0.0117 -0.34 0.183 0.00643 0.36 0.0141 0.0289 1371196 ChemDiv3_001523 CCOc1ccc(cc1)C(=O)NCC(=O)n2nc(C)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F06 compound treatment 0.195 -0.00166 -0.05 0.173 -0.00357 -0.2 -0.1733 -0.8535 1292858 ChemDiv3_001524 Clc1ccc(cc1)n2nc3CSCc3c2NC(=O)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F07 compound treatment 0.233 0.0363 1.05 0.237 0.0604 3.34 3.1051 0.8862 1135980 ChemDiv3_001525 COc1cccc(c1)C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(OC)c4)cc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F08 compound treatment 0.119 -0.0777 -2.24 0.192 0.0154 0.85 -0.9789 -0.4086 3021237 ChemDiv3_001526 CC(C)C(N1C(=O)/C(=C/c2ccc(C)cc2)/SC1=S)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F09 compound treatment 0.205 0.00834 0.24 0.187 0.0104 0.58 0.5782 0.9247 1387806 ChemDiv3_001527 Nc1nc2ccccc2n1CCN3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F10 compound treatment 0.2 0.00334 0.1 0.185 0.00843 0.47 0.3981 0.8355 3119819 ChemDiv3_001528 Cc1ccccc1C2CC(=O)NC(=C2C#N)SCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F11 compound treatment 0.198 0.00134 0.04 0.187 0.0104 0.58 0.4356 0.7529 1175819 ChemDiv3_001529 CCn1c2nc(C)c(C(=O)OC)n2c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F12 compound treatment 0.083 -0.114 -3.28 0.109 -0.0676 -3.74 -4.9599 -0.9978 3021293 ChemDiv3_001530 COc1cc(/C=C/2\SC(=S)N(C(C(C)C)C(=O)O)C2=O)cc(OC)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F13 compound treatment 0.158 -0.0387 -1.11 0.162 -0.0146 -0.81 -1.3577 -0.9874 1207608 ChemDiv3_001531 Cc1ccc(OCCn2c(N)nc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F14 compound treatment 0.163 -0.0337 -0.97 0.202 0.0254 1.41 0.3091 0.1809 3021294 ChemDiv3_001532 CC(=O)Oc1ccc2c(=O)c(c3ccccc3)c(oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F15 compound treatment 0.24 0.0433 1.25 0.219 0.0424 2.35 2.5435 0.9564 1429215 ChemDiv3_001533 Brc1cccc(NC(=O)C2C(=C2c3ccccc3)c4ccccc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F16 compound treatment 0.265 0.0683 1.97 0.249 0.0724 4.01 4.2268 0.9465 1221702 ChemDiv3_001534 COc1ccc(cc1)C2=NN(C(C2)c3cc4ccccc4nc3Cl)C(=O)c5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F17 compound treatment 0.204 0.00734 0.21 0.263 0.0864 4.78 3.5313 0.7377 1912856 ChemDiv3_001535 Clc1ccccc1S(=O)(=O)NC(=O)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F18 compound treatment 0.205 0.00834 0.24 0.242 0.0654 3.62 2.7301 0.7524 3021295 ChemDiv3_001536 COC(=O)C1=C(C)N(C)C(=S)NC1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F19 compound treatment 0.204 0.00734 0.21 0.242 0.0654 3.62 2.7097 0.7472 3021296 ChemDiv3_001537 C=CCn1c(=S)n(CC=C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F20 compound treatment 0.226 0.0293 0.85 0.204 0.0274 1.52 1.6713 0.9619 1512592 ChemDiv3_001538 CC(C)C(=O)Nc1c2CSCc2nn1c3ccc(Oc4ccccc4)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F21 compound treatment 0.161 -0.0357 -1.03 0.145 -0.0316 -1.75 -1.9617 -0.968 1573297 ChemDiv3_001539 c1coc(c1)c2cn3ccc4ccccc4c3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F22 compound treatment 0.203 0.00634 0.18 0.175 -0.00157 -0.09 0.068 0.336 1238343 ChemDiv3_001540 CSc1nc2ccc3nc(NC(=O)c4ccccc4Cl)sc3c2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F23 mock treatment 0.192 -0.00466 -0.13 0.18 0.00343 0.19 0.0394 0.1695 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 F24 mock treatment 0.199 0.00234 0.07 0.218 0.0414 2.29 1.6688 0.7276 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G01 compound treatment 0.23 0.0333 0.96 0.234 0.0574 3.18 2.9266 0.8815 3119820 ChemDiv3_001541 COC(=O)c1cc(ccc1Cl)c2ccc(/C=C\3/C(=C(C#N)C(=O)N=C3O)C)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G02 compound treatment 0.179 -0.0177 -0.51 0.14 -0.0366 -2.02 -1.7905 -0.8582 3021297 ChemDiv3_001542 COc1nc(Nc2ccc3OCOc3c2)nc(OC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G03 compound treatment 0.203 0.00634 0.18 0.164 -0.0126 -0.7 -0.3624 -0.504 1468410 ChemDiv3_001543 CC1(C)CC(=O)C=C(C1)NCC2CCN(CC2)C(=S)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G04 compound treatment 0.189 -0.00766 -0.22 0.171 -0.00557 -0.31 -0.3738 -0.9866 3119821 ChemDiv3_001544 CCOC(=O)c1cc2NC(CC(n2n1)C(F)(F)F)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G05 compound treatment 0.197 3.44E-4 0.01 0.166 -0.0106 -0.58 -0.4064 -0.695 3021298 ChemDiv3_001545 CC(C)OC(=O)CSc1nc2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G06 compound treatment 0.196 -6.56E-4 -0.02 0.172 -0.00457 -0.25 -0.192 -0.7579 3119822 ChemDiv3_001546 CCc1ccc(cc1)N2N(O)c3ccccc3NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G07 compound treatment 0.215 0.0183 0.53 0.21 0.0334 1.85 1.6819 0.8742 1165154 ChemDiv3_001547 Cc1cc(C)cc(CC2CC(=O)N(CCc3ccc4OCOc4c3)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G08 compound treatment 0.159 -0.0377 -1.09 0.191 0.0144 0.8 -0.2028 -0.1505 1431964 ChemDiv3_001548 CC(=O)N1CC2(NC(=O)c3ccccc3N2)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G09 compound treatment 0.189 -0.00766 -0.22 0.164 -0.0126 -0.7 -0.6477 -0.8879 1737262 ChemDiv3_001549 Cc1cc(NCCO)n2c3ccccc3nc2c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G10 compound treatment 0.216 0.0193 0.56 0.21 0.0334 1.85 1.7023 0.8811 3119823 ChemDiv3_001550 CCN1C(=O)/C(=C\c2ccsc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G11 compound treatment 0.198 0.00134 0.04 0.186 0.00943 0.52 0.3965 0.7575 3119824 ChemDiv3_001551 O=C1CC(CC(=O)C1=CNCc2ccncc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G12 compound treatment 0.215 0.0183 0.53 0.22 0.0434 2.4 2.0731 0.8425 3021299 ChemDiv3_001552 COc1ccc(cc1)N2C(=O)/C(=C\C=C\c3ccccc3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G13 compound treatment 0.205 0.00834 0.24 0.268 0.0914 5.06 3.7473 0.7399 3119825 ChemDiv3_001553 COc1ccc(/C=c/2\oc3cccc4c(OC)ccc(c2=O)c34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G14 compound treatment 0.156 -0.0407 -1.17 0.207 0.0304 1.68 0.3621 0.1765 1172050 ChemDiv3_001554 CCOC(=O)c1ccc(Nc2ncnc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G15 compound treatment 0.251 0.0543 1.57 0.309 0.132 7.33 6.2889 0.8393 3119826 ChemDiv3_001555 COc1cc(/C=C/2\SC(=S)NC2=O)ccc1OCc3cccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G16 compound treatment 0.208 0.0113 0.33 0.234 0.0574 3.18 2.4782 0.7758 3119827 ChemDiv3_001556 O=C/1N(CN2CCOCC2)c3ccccc3\C1=N\c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G17 compound treatment 0.161 -0.0357 -1.03 0.211 0.0344 1.91 0.6205 0.2866 3021300 ChemDiv3_001557 CC1=C(C(NC(=S)N1)c2ccc(F)cc2)C(=O)Nc3cccc(Cl)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G18 compound treatment 0.201 0.00434 0.13 0.262 0.0854 4.73 3.431 0.7256 3119828 ChemDiv3_001558 CC(=O)N(/N=C/1\Sc2ccccc2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G19 compound treatment 0.203 0.00634 0.18 0.275 0.0984 5.45 3.9804 0.7304 1604755 ChemDiv3_001559 O=C(COc1ccc2ccccc2c1)Nc3ccc4nn(nc4c3)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G20 compound treatment 0.268 0.0713 2.06 0.265 0.0884 4.89 4.9139 0.9258 1447009 ChemDiv3_001560 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OC(=O)C)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G21 compound treatment 0.213 0.0163 0.47 0.206 0.0294 1.63 1.4846 0.8757 3119829 ChemDiv3_001561 CCc1ccc(cc1)N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G22 compound treatment 0.18 -0.0167 -0.48 0.089 -0.0876 -4.85 -3.7654 -0.7734 3021301 ChemDiv3_001562 CC/1=NN(C(=S)\C1=C\Nc2cccc(Br)c2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G23 mock treatment 0.191 -0.00566 -0.16 0.179 0.00243 0.13 -0.0201 -0.095 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 G24 mock treatment 0.192 -0.00466 -0.13 0.18 0.00343 0.19 0.0394 0.1695 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H01 compound treatment 0.195 -0.00166 -0.05 0.156 -0.0206 -1.14 -0.8384 -0.7361 3119830 ChemDiv3_001563 Oc1ccc2ccccc2c1/C=N/N3CCN(Cc4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H02 compound treatment 0.209 0.0123 0.36 0.174 -0.00257 -0.14 0.1512 0.3946 1322139 ChemDiv3_001564 CCOC(=O)c1c(C)n(c2ccccc2)c3ccc(OC(=O)c4ccccc4NC(=O)CC)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H03 compound treatment 0.201 0.00434 0.13 0.189 0.0124 0.69 0.575 0.8223 3119831 ChemDiv3_001565 C1CN(CCN1/N=C\c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H04 compound treatment 0.188 -0.00866 -0.25 0.178 0.00143 0.08 -0.1203 -0.4597 3119832 ChemDiv3_001566 CCOc1ccc2n(C)/c(=N/C(=O)c3cc4ccccc4cc3OC)/sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H05 compound treatment 0.265 0.0683 1.97 0.242 0.0654 3.62 3.9529 0.9591 1575164 ChemDiv3_001567 O=C(Sc1ccc(Oc2ccc(SC(=O)c3ccco3)cc2)cc1)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H06 compound treatment 0.201 0.00434 0.13 0.205 0.0284 1.57 1.201 0.761 1615009 ChemDiv3_001568 CC(C)(C)n1nc2CSCc2c1NC(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H07 compound treatment 0.193 -0.00366 -0.11 0.18 0.00343 0.19 0.0598 0.2753 1373227 ChemDiv3_001569 OC(=O)C1CCCCC1C(=O)Nc2cccc(c2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H08 compound treatment 0.182 -0.0147 -0.42 0.184 0.00743 0.41 -0.0079 -0.0134 1684031 ChemDiv3_001570 OCc1cc(=O)c(O)c(o1)C(Nc2ccccn2)c3ccccc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H09 compound treatment 0.177 -0.0197 -0.57 0.158 -0.0186 -1.03 -1.127 -0.9607 1601378 ChemDiv3_001571 OC(Cn1c(=N)n(Cc2ccccc2)c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H10 compound treatment 0.245 0.0483 1.39 0.222 0.0454 2.51 2.7628 0.9613 3119833 ChemDiv3_001572 CCOc1ccc(cc1)c2c(C#N)c(N)nc(SCC(=O)c3ccc(Cl)cc3)c2C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H11 compound treatment 0.173 -0.0237 -0.68 0.175 -0.00157 -0.09 -0.5434 -0.7906 1449806 ChemDiv3_001573 COc1ccc(cc1)C(=O)Cn2c(=N)n(CC=C)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H12 compound treatment 0.305 0.108 3.12 0.286 0.109 6.05 6.4896 0.9526 3119834 ChemDiv3_001574 Cc1ccc(Sc2c(nc3sccn23)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H13 compound treatment 0.145 -0.0517 -1.49 0.19 0.0134 0.74 -0.5272 -0.3168 1668029 ChemDiv3_001575 Nc1nc2ccccc2n1CCOc3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H14 compound treatment 0.187 -0.00966 -0.28 0.248 0.0714 3.95 2.598 0.6557 3119835 ChemDiv3_001576 COc1ccc2c(=O)c(c3ccccc3C)c(oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H15 compound treatment 0.202 0.00534 0.15 0.255 0.0784 4.34 3.1775 0.7317 3021302 ChemDiv3_001577 Brc1cccc(c1)N2C(=O)C3C(C(C=CC3c4ccccc4)c5ccccc5)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H16 compound treatment 0.2 0.00334 0.1 0.263 0.0864 4.78 3.4498 0.7212 3119836 ChemDiv3_001578 Cc1ccc(cc1)C2CC(=NN2C(=O)c3ccc(Br)o3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H17 compound treatment 0.186 -0.0107 -0.31 0.259 0.0824 4.56 3.0079 0.658 1123601 ChemDiv3_001579 CCOC(=O)CNc1ccc(cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H18 compound treatment 0.225 0.0283 0.82 0.343 0.166 9.21 7.0892 0.7668 3119837 ChemDiv3_001580 Clc1ccc(cc1)C(=O)/C=C/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H19 compound treatment 0.184 -0.0127 -0.36 0.249 0.0724 4.01 2.5759 0.6401 3119838 ChemDiv3_001581 Cc1ccc(O)c(c1)c2cc(nc(n2)c3ccccc3)C(F)(F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H20 compound treatment 0.213 0.0163 0.47 0.229 0.0524 2.9 2.3845 0.8113 3021303 ChemDiv3_001582 Cc1ccc(c(C)c1)n2nc3CSCc3c2NC(=O)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H21 compound treatment 0.192 -0.00466 -0.13 0.187 0.0104 0.58 0.3133 0.5286 1718858 ChemDiv3_001583 Cc1nc2n(CCN3CCOCC3)c4ccccc4n2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H22 compound treatment 0.197 3.44E-4 0.01 0.188 0.0114 0.63 0.4543 0.7181 1657446 ChemDiv3_001584 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)c4ccc(Oc5ccccc5)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H23 mock treatment 0.198 0.00134 0.04 0.18 0.00343 0.19 0.1617 0.8341 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 H24 mock treatment 0.193 -0.00366 -0.11 0.187 0.0104 0.58 0.3337 0.5686 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I01 compound treatment 0.205 0.00834 0.24 0.187 0.0104 0.58 0.5782 0.9247 1538533 ChemDiv3_001585 COc1ccc(cc1)C2NC(=S)NC(=C2C(=O)N)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I02 compound treatment 0.216 0.0193 0.56 0.193 0.0164 0.91 1.0372 0.9724 3119978 ChemDiv3_001586 Cc1cccc(CSCc2nnc(NC(=O)/C=C/c3ccccc3)s2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I03 compound treatment 0.189 -0.00766 -0.22 0.158 -0.0186 -1.03 -0.8824 -0.8398 3021304 ChemDiv3_001587 CC1(C)CC(=O)C(=CNCCN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I04 compound treatment 0.191 -0.00566 -0.16 0.192 0.0154 0.85 0.4885 0.562 3119979 ChemDiv3_001588 FC(F)(F)c1c2CCc3ccccc3-c2nc4cc(nn14)C(=O)Nc5ccc(Cl)cc5Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I05 compound treatment 0.205 0.00834 0.24 0.179 0.00243 0.13 0.2653 0.9624 1590870 ChemDiv3_001589 CCOc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I06 compound treatment 0.202 0.00534 0.15 0.171 -0.00557 -0.31 -0.1089 -0.3162 3119980 ChemDiv3_001590 CC(C)N1C(=O)/C(=C/c2cccc(Br)c2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I07 compound treatment 0.208 0.0113 0.33 0.175 -0.00157 -0.09 0.1699 0.5023 3119981 ChemDiv3_001591 OC(=O)C(CC(=O)Nc1cccc(c1)C(F)(F)F)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I08 compound treatment 0.185 -0.0117 -0.34 0.173 -0.00357 -0.2 -0.3771 -0.9678 3427363 ChemDiv3_001592 COc1cc2CCN3CC4N(CCc5cc(OC)c(OC)cc45)CC3c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I09 compound treatment 0.197 3.44E-4 0.01 0.199 0.0224 1.24 0.8847 0.7127 1494132 ChemDiv3_001593 N#Cc1c2CCCc2c(Nc3ccccc3)n4c5ccccc5nc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I10 compound treatment 0.194 -0.00266 -0.08 0.214 0.0374 2.07 1.4104 0.6805 3119982 ChemDiv3_001594 C/C(=C\c1ccccc1)/C=C\2/SC(=S)N(C3CCCCC3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I11 compound treatment 0.192 -0.00466 -0.13 0.234 0.0574 3.18 2.1521 0.6766 3021305 ChemDiv3_001595 O=C1CC(CC(=O)C1=CNCCN2CCOCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I12 compound treatment 0.256 0.0593 1.71 0.385 0.208 11.53 9.3642 0.8032 3119983 ChemDiv3_001596 O=C/1N\C(=N/c2ccccc2)\S\C1=C\c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I13 compound treatment 0.2 0.00334 0.1 0.22 0.0434 2.4 1.7674 0.7349 3021306 ChemDiv3_001597 COc1ccc2c(=O)/c(=C/c3ccc4OCOc4c3)/oc5cccc1c52 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I14 compound treatment 0.176 -0.0207 -0.6 0.213 0.0364 2.02 1.0044 0.4779 1203947 ChemDiv3_001598 CC(C)Nc1nc(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I15 compound treatment 0.22 0.0233 0.67 0.24 0.0634 3.51 2.9575 0.8276 3021307 ChemDiv3_001599 COc1cc(/C=c\2/sc3nc4ccccc4n3c2=O)cc(OC)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I16 compound treatment 0.221 0.0243 0.7 0.233 0.0564 3.12 2.704 0.8449 3119984 ChemDiv3_001600 CN(C)CN1C(=O)/C(=N\c2ccc3ccccc3c2)/c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I17 compound treatment 0.206 0.00934 0.27 0.248 0.0714 3.95 2.9852 0.7535 1726741 ChemDiv3_001601 O=C(NCc1ccncc1)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I18 compound treatment 0.218 0.0213 0.62 0.26 0.0834 4.62 3.6992 0.7943 3021308 ChemDiv3_001602 CCOc1ccc(cc1)N(/C=C/2\Sc3ccccc3C2=O)C(=O)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I19 compound treatment 0.2 0.00334 0.1 0.235 0.0584 3.23 2.3543 0.7279 1339625 ChemDiv3_001603 Fc1ccccc1C(=O)Nc2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I20 compound treatment 0.212 0.0153 0.44 0.233 0.0564 3.12 2.5206 0.7993 1713175 ChemDiv3_001604 COc1ccc2n(c(C)c(C(=O)O)c2c1)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I21 compound treatment 0.183 -0.0137 -0.39 0.176 -5.67E-4 -0.03 -0.3005 -0.761 3119985 ChemDiv3_001605 OC(=O)c1ccc(cc1)n2nnnc2SCC(=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I22 compound treatment 0.192 -0.00466 -0.13 0.168 -0.00857 -0.47 -0.4301 -0.873 3119986 ChemDiv3_001606 CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I23 mock treatment 0.193 -0.00366 -0.11 0.183 0.00643 0.36 0.1772 0.4773 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 I24 mock treatment 0.188 -0.00866 -0.25 0.19 0.0134 0.74 0.3491 0.4453 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J01 compound treatment 0.202 0.00534 0.15 0.173 -0.00357 -0.2 -0.0306 -0.1224 3021309 ChemDiv3_001607 Cc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J02 compound treatment 0.188 -0.00866 -0.25 0.155 -0.0216 -1.19 -1.0202 -0.8369 1644734 ChemDiv3_001608 C=CCNC(=O)c1cc(=O)c2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J03 compound treatment 0.223 0.0263 0.76 0.204 0.0274 1.52 1.6102 0.9487 3021310 ChemDiv3_001609 COc1ccccc1/C=C/C=N\N2CCN(CC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J04 compound treatment 0.224 0.0273 0.79 0.205 0.0284 1.57 1.6697 0.9489 1423874 ChemDiv3_001610 O=C(CCOc1ccccc1)Nc2nc3c(ccc4ccccc34)s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J05 compound treatment 0.302 0.105 3.04 0.259 0.0824 4.56 5.3721 0.9804 1201781 ChemDiv3_001611 O=C(COC(=O)c1ccccc1Nc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J06 compound treatment 0.223 0.0263 0.76 0.195 0.0184 1.02 1.2581 0.9894 1685020 ChemDiv3_001612 CC(C)(C)c1ccc(cc1)C(=O)Nc2c3CSCc3nn2c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J07 compound treatment 0.202 0.00534 0.15 0.198 0.0214 1.19 0.9475 0.7923 1369848 ChemDiv3_001613 COc1ccc(NC(=O)c2ccc(cc2)N3C(=O)c4ccccc4C3=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J08 compound treatment 0.17 -0.0267 -0.77 0.241 0.0644 3.57 1.9776 0.5423 3021370 ChemDiv3_001614 CC(N1C(=O)/C(=C\c2ccc(C)o2)/SC1=S)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J09 compound treatment 0.188 -0.00866 -0.25 0.176 -5.67E-4 -0.03 -0.1986 -0.7898 1352921 ChemDiv3_001615 COC(=O)Cn1c(=N)n(C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J10 compound treatment 0.192 -0.00466 -0.13 0.23 0.0534 2.96 1.9956 0.6743 1463142 ChemDiv3_001616 COC(=O)C1C(C(=C(NC1=O)SCc2ccccc2)C#N)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J11 compound treatment 0.127 -0.0697 -2.01 0.155 -0.0216 -1.19 -2.2634 -0.9691 1215092 ChemDiv3_001617 C=CCn1c(=N)n(CC(=O)c2ccc(cc2)c3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J12 compound treatment 0.242 0.0453 1.31 0.279 0.102 5.67 4.9317 0.8479 3021371 ChemDiv3_001618 COc1ccc(cc1)C(=O)On2c(cc3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J13 compound treatment 0.209 0.0123 0.36 0.224 0.0474 2.62 2.1074 0.7957 1340086 ChemDiv3_001619 O=C(Nc1ccccc1C(=O)NC2CCCCC2)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J14 compound treatment 0.209 0.0123 0.36 0.23 0.0534 2.96 2.3421 0.7865 3021372 ChemDiv3_001620 Oc1ccccc1/C=C/2\N=C3CCCCCN3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J15 compound treatment 0.194 -0.00266 -0.08 0.225 0.0484 2.68 1.8408 0.6866 1558867 ChemDiv3_001621 Cc1cc(C)cc(NC(=O)Nc2ccccc2C(=O)Nc3cc(C)cc(C)c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J16 compound treatment 0.231 0.0343 0.99 0.301 0.124 6.88 5.5683 0.8005 1137505 ChemDiv3_001622 Cc1ccc(cc1)C2=NN(C(C2)c3cn(nc3c4ccc(C)cc4)c5ccccc5)C(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J17 compound treatment 0.185 -0.0117 -0.34 0.228 0.0514 2.85 1.7747 0.6193 1319284 ChemDiv3_001623 Cc1cc(O)ccc1n2c(=O)c3cc4c(=O)n(c5ccc(O)cc5C)c(=O)c4cc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J18 compound treatment 0.189 -0.00766 -0.22 0.225 0.0484 2.68 1.7389 0.6467 1596958 ChemDiv3_001624 CC1CCc2nc(NC(=O)c3ccc(cc3)S(=O)(=O)N(CC=C)CC=C)sc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J19 compound treatment 0.188 -0.00866 -0.25 0.216 0.0394 2.18 1.3664 0.6222 3021373 ChemDiv3_001625 FC(F)(F)C1(CC(=O)c2ccco2)NCCN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J20 compound treatment 0.234 0.0373 1.08 0.234 0.0574 3.18 3.0081 0.8966 3119987 ChemDiv3_001626 Cc1ccc(cc1)n2nc3CSCc3c2NC(=O)/C=C\c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J21 compound treatment 0.234 0.0373 1.08 0.184 0.00743 0.41 1.0519 0.9129 3021374 ChemDiv3_001627 O=C(CCCN1C(=O)/C(=C\c2cccs2)/SC1=S)N3CCCc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J22 compound treatment 0.189 -0.00766 -0.22 0.166 -0.0106 -0.58 -0.5694 -0.9113 3119988 ChemDiv3_001628 Cn1/c(=N\C(=O)c2ccc(cc2)S(=O)(=O)N3CCCCC3)/sc4c1ccc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J23 mock treatment 0.188 -0.00866 -0.25 0.163 -0.0136 -0.75 -0.7072 -0.894 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 J24 mock treatment 0.197 3.44E-4 0.01 0.172 -0.00457 -0.25 -0.1717 -0.6789 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K01 compound treatment 0.213 0.0163 0.47 0.166 -0.0106 -0.58 -0.0803 -0.107 1467244 ChemDiv3_001629 CC(C)(C)c1cc(cc(c1)S(=O)(=O)CCc2ccccn2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K02 compound treatment 0.221 0.0243 0.7 0.185 0.00843 0.47 0.8261 0.9804 3021375 ChemDiv3_001630 Fc1ccccc1CSCc2nnc(NC(=O)/C=C/c3ccccc3)s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K03 compound treatment 0.192 -0.00466 -0.13 0.176 -5.67E-4 -0.03 -0.1171 -0.8494 3119989 ChemDiv3_001631 CCCC/1=NN(C(=O)\C1=C\N(C)C)c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K04 compound treatment 0.199 0.00234 0.07 0.188 0.0114 0.63 0.4951 0.7782 3119990 ChemDiv3_001632 CC(C)OC(=O)c1cnn2c(cc(nc12)c3ccc(C)cc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K05 compound treatment 0.2 0.00334 0.1 0.161 -0.0156 -0.86 -0.5409 -0.6241 1566112 ChemDiv3_001633 COC(=O)COc1ccc2c(=O)c(Oc3ccc(OC)cc3)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K06 compound treatment 0.204 0.00734 0.21 0.161 -0.0156 -0.86 -0.4594 -0.5179 3119991 ChemDiv3_001634 O=S(=O)(NCc1ccccc1)c2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K07 compound treatment 0.198 0.00134 0.04 0.167 -0.00957 -0.53 -0.3469 -0.6536 1513154 ChemDiv3_001635 OC(=O)CN1C(=O)CC(Cc2ccc(Cl)cc2)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K08 compound treatment 0.207 0.0103 0.3 0.169 -0.00757 -0.42 -0.0852 -0.1658 1680762 ChemDiv3_001636 COC(CN(C1CCCc2c1[nH]c3ccc(C)cc23)C(=O)C)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K09 compound treatment 0.19 -0.00666 -0.19 0.173 -0.00357 -0.2 -0.2752 -0.9999 1379664 ChemDiv3_001637 CCc1c(C)c(C#N)c2nc3ccccc3n2c1n4ccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K10 compound treatment 0.205 0.00834 0.24 0.174 -0.00257 -0.14 0.0696 0.2493 3119992 ChemDiv3_001638 CN(C)c1ccc(/C=C/C=C\2/SC(=S)N(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K11 compound treatment 0.197 3.44E-4 0.01 0.18 0.00343 0.19 0.1413 0.743 3119993 ChemDiv3_001639 Cc1ccc(SCC/2=NN(C(=O)\C2=C\NCc3ccco3)c4nc5ccccc5s4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K12 compound treatment 0.203 0.00634 0.18 0.198 0.0214 1.19 0.9678 0.8066 3021376 ChemDiv3_001640 OC(=O)COc1ccc(/C=C\2/NC(=S)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K13 compound treatment 0.202 0.00534 0.15 0.22 0.0434 2.4 1.8082 0.7509 3021377 ChemDiv3_001641 COc1ccc(cc1)C(=O)C(=C2Nc3ccccc3N2)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K14 compound treatment 0.132 -0.0647 -1.86 0.174 -0.00257 -0.14 -1.4182 -0.7588 3119994 ChemDiv3_001642 Oc1ccc2c(=O)c(c3ccc(Cl)cc3Cl)c(oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K15 compound treatment 0.18 -0.0167 -0.48 0.186 0.00943 0.52 0.0296 0.0417 1190196 ChemDiv3_001643 COc1cc(OC)cc(c1)c2nc3ccccc3c(=O)n2OC(=O)c4ccccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K16 compound treatment 0.208 0.0113 0.33 0.208 0.0314 1.74 1.461 0.8256 3021378 ChemDiv3_001644 O=C(CCN1C(=O)c2ccccc2C1=O)C(=C3Nc4ccccc4N3)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K17 compound treatment 0.194 -0.00266 -0.08 0.222 0.0454 2.51 1.7234 0.6853 1229182 ChemDiv3_001645 Cc1onc(c1C(=O)n2cnc3cc(C)c(C)cc23)c4ccccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K18 compound treatment 0.198 0.00134 0.04 0.222 0.0454 2.51 1.8049 0.7179 1396504 ChemDiv3_001646 CCOC(=O)c1c(NC=O)scc1c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K19 compound treatment 0.197 3.44E-4 0.01 0.215 0.0384 2.13 1.5107 0.7104 1614792 ChemDiv3_001647 COc1cc2ccccc2cc1C(=O)Nc3ccc4OCCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K20 compound treatment 0.205 0.00834 0.24 0.179 0.00243 0.13 0.2653 0.9624 3021379 ChemDiv3_001648 CN1C(=O)/C(=C\NN2CCOCC2)/c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K21 compound treatment 0.188 -0.00866 -0.25 0.172 -0.00457 -0.25 -0.3551 -1.0 3120138 ChemDiv3_001649 CCN(CC)c1ccc(/C=C\2/C(=O)NN(C2=O)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K22 compound treatment 0.199 0.00234 0.07 0.174 -0.00257 -0.14 -0.0527 -0.3348 1271860 ChemDiv3_001650 O=c1n(cnc2sc3CCCCc3c12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K23 mock treatment 0.188 -0.00866 -0.25 0.171 -0.00557 -0.31 -0.3942 -0.9945 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 K24 mock treatment 0.205 0.00834 0.24 0.198 0.0214 1.19 1.0086 0.8335 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L01 compound treatment 0.218 0.0213 0.62 0.184 0.00743 0.41 0.7258 0.9808 3120139 ChemDiv3_001651 CCOc1ccccc1/C=N\n2cnnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L02 compound treatment 0.442 0.245 7.07 0.222 0.0454 2.51 6.7778 0.9031 3120140 ChemDiv3_001652 COC(=O)c1ccccc1NC=C2C(=O)NC(=S)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L03 compound treatment 0.212 0.0153 0.44 0.188 0.0114 0.63 0.76 0.9847 3021380 ChemDiv3_001653 Cc1ccc(cc1)N2CCN(CC2)/N=C\C=C\c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L04 compound treatment 0.202 0.00534 0.15 0.204 0.0274 1.52 1.1822 0.7749 3120141 ChemDiv3_001654 CCOc1ccc2n(C)/c(=N\C(=O)CCOc3ccccc3)/sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L05 compound treatment 0.209 0.0123 0.36 0.203 0.0264 1.46 1.2858 0.8542 1125649 ChemDiv3_001655 CNc1ccccc1C(=O)OCC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L06 compound treatment 0.223 0.0263 0.76 0.222 0.0454 2.51 2.3144 0.8814 1333133 ChemDiv3_001656 Clc1ccc(cc1)n2nc3CSCc3c2NC(=O)c4ccc(cc4)C(=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L07 compound treatment 0.197 3.44E-4 0.01 0.191 0.0144 0.8 0.5717 0.7158 3021381 ChemDiv3_001657 CC(=O)N1N=C(N)SC21CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L08 compound treatment 0.204 0.00734 0.21 0.226 0.0494 2.74 2.0837 0.7596 3120142 ChemDiv3_001658 COc1cccc(/C=C/2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L09 compound treatment 0.207 0.0103 0.3 0.194 0.0174 0.96 0.8929 0.8844 1735087 ChemDiv3_001659 Cc1ccc(Cn2c(=N)n(CC(=O)O)c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L10 compound treatment 0.205 0.00834 0.24 0.235 0.0584 3.23 2.4562 0.7576 1873281 ChemDiv3_001660 CCOC(=O)CSC1=C(C#N)C(C(C(=O)OC)C(=O)N1)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L11 compound treatment 0.171 -0.0257 -0.74 0.192 0.0154 0.85 0.0809 0.0716 3021382 ChemDiv3_001661 C=CCn1c2nc(cn2c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L12 compound treatment 0.189 -0.00766 -0.22 0.228 0.0514 2.85 1.8562 0.6503 1591933 ChemDiv3_001662 Cc1[nH]c2ccccc2c1CN3CCC(Cc4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L13 compound treatment 0.192 -0.00466 -0.13 0.249 0.0724 4.01 2.739 0.683 1237818 ChemDiv3_001663 O=C(NCc1ccccc1)c2ccccc2NC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L14 compound treatment 0.2 0.00334 0.1 0.209 0.0324 1.79 1.3371 0.744 1564490 ChemDiv3_001664 COc1ccc(C)cc1S(=O)(=O)N2CCN(C)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L15 compound treatment 0.194 -0.00266 -0.08 0.208 0.0314 1.74 1.1757 0.6753 1447061 ChemDiv3_001665 COc1ccc(OC)c(Nc2nc3nonc3nc2N4CCC(C)CC4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L16 compound treatment 0.165 -0.0317 -0.91 0.198 0.0214 1.19 0.1934 0.1292 1193553 ChemDiv3_001666 CC(C)c1cc(NS(=O)(=O)c2ccccc2)c(O)c(c1)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L17 compound treatment 0.163 -0.0337 -0.97 0.202 0.0254 1.41 0.3091 0.1809 1642809 ChemDiv3_001667 O=C(OCc1nc2ccccc2[nH]1)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L18 compound treatment 0.19 -0.00666 -0.19 0.209 0.0324 1.79 1.1333 0.6279 3021383 ChemDiv3_001668 CCOC(=O)c1s/c(=N\C(=O)c2ccc(OCC)cc2)/n(C)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L19 compound treatment 0.203 0.00634 0.18 0.19 0.0134 0.74 0.6549 0.8555 3120143 ChemDiv3_001669 COc1ccccc1NC(=O)c2cc3ccccc3c(/C=N/c4ccc(NC(=O)C)cc4)c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L20 compound treatment 0.222 0.0253 0.73 0.213 0.0364 2.02 1.9419 0.9057 1201425 ChemDiv3_001670 COc1ccc(CC(=O)Nc2c3CSCc3nn2c4ccc(C)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L21 compound treatment 0.23 0.0333 0.96 0.2 0.0234 1.3 1.5964 0.9891 3120144 ChemDiv3_001671 O=C(CCCN1C(=O)/C(=C/c2cccs2)/SC1=S)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L22 compound treatment 0.193 -0.00366 -0.11 0.169 -0.00757 -0.42 -0.3706 -0.8583 3021384 ChemDiv3_001672 Cc1cccc(NC(=S)NCCCN2CCOCC2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L23 mock treatment 0.201 0.00434 0.13 0.184 0.00743 0.41 0.3794 0.8824 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 L24 mock treatment 0.2 0.00334 0.1 0.191 0.0144 0.8 0.6328 0.7867 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M01 compound treatment 0.198 0.00134 0.04 0.174 -0.00257 -0.14 -0.073 -0.4961 1915602 ChemDiv3_001673 CC(C)c1ccc(cc1)S(=O)(=O)CCc2ccc(C)[n+](C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M02 compound treatment 0.214 0.0173 0.5 0.185 0.00843 0.47 0.6834 0.9994 3120145 ChemDiv3_001674 CC(C)(C)C(=O)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M03 compound treatment 0.195 -0.00166 -0.05 0.163 -0.0136 -0.75 -0.5645 -0.7506 1626138 ChemDiv3_001675 CC(=C1C(=O)CC(C)(C)CC1=O)NCC2CCNCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M04 compound treatment 0.201 0.00434 0.13 0.168 -0.00857 -0.47 -0.2466 -0.5031 3021385 ChemDiv3_001676 CC1CCCCN1C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M05 compound treatment 0.283 0.0863 2.49 0.278 0.101 5.61 5.7282 0.933 3120146 ChemDiv3_001677 CC(C)(C)c1cc(/C=C/2\SC(=S)NC2=O)cc(c1O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M06 compound treatment 0.2 0.00334 0.1 0.16 -0.0166 -0.92 -0.58 -0.6293 1369956 ChemDiv3_001678 OC(=O)c1ccccc1C(=O)Nc2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M07 compound treatment 0.207 0.0103 0.3 0.174 -0.00257 -0.14 0.1104 0.3343 3021386 ChemDiv3_001679 CC(C(Cc1cc(C)cc(C)c1)C(=O)O)C(=O)Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M08 compound treatment 0.258 0.0613 1.77 0.243 0.0664 3.68 3.8494 0.9437 1367959 ChemDiv3_001680 CCOC(=O)c1c(C)sc2Sc3ccc(Cl)cc3Nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M09 compound treatment 0.187 -0.00966 -0.28 0.171 -0.00557 -0.31 -0.4146 -0.9987 1584915 ChemDiv3_001681 CCc1c(C)c(C#N)c2[nH]c3ccccc3n2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M10 compound treatment 0.203 0.00634 0.18 0.195 0.0184 1.02 0.8505 0.8208 3120147 ChemDiv3_001682 CN1C(=O)/C(=C\c2ccc(o2)c3ccc(C)c(Cl)c3)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M11 compound treatment 0.16 -0.0367 -1.06 0.175 -0.00157 -0.09 -0.8084 -0.7626 1579702 ChemDiv3_001683 CCC(=O)N1C(C2=C(CC(CC2=O)c3ccccc3)Nc4ccccc14)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M12 compound treatment 0.185 -0.0117 -0.34 0.173 -0.00357 -0.2 -0.3771 -0.9678 1133651 ChemDiv3_001684 C(Cc1cccs1)Nc2ncnc3sc4CCCc4c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M13 compound treatment 0.211 0.0143 0.41 0.167 -0.00957 -0.53 -0.082 -0.122 3120148 ChemDiv3_001685 O=C(COc1ccccc1)C(=C2Nc3ccccc3N2)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M14 compound treatment 0.226 0.0293 0.85 0.216 0.0394 2.18 2.1408 0.9149 3021387 ChemDiv3_001686 OC(=O)c1ccc(/N=C/2\SC(Cc3cccc(Cl)c3)C(=O)N2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M15 compound treatment 0.194 -0.00266 -0.08 0.173 -0.00357 -0.2 -0.1937 -0.915 1726607 ChemDiv3_001687 Cc1cccc(c1)c2nc3ccccc3c(=O)n2OC(=O)c4ccc(C)c(C)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M16 compound treatment 0.185 -0.0117 -0.34 0.163 -0.0136 -0.75 -0.7683 -0.9343 3120149 ChemDiv3_001688 CC1CN(CC(C)O1)C(=O)c2sc3cc(C)ccc3c2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M17 compound treatment 0.184 -0.0127 -0.36 0.166 -0.0106 -0.58 -0.6714 -0.9742 1427209 ChemDiv3_001689 CC(C)CCNC(=O)C1c2ccccc2Oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M18 compound treatment 0.2 0.00334 0.1 0.184 0.00743 0.41 0.359 0.8498 1691429 ChemDiv3_001690 CCOC(=O)c1c(C)c(C)sc1NC(=O)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M19 compound treatment 0.186 -0.0107 -0.31 0.16 -0.0166 -0.92 -0.8653 -0.8951 1389933 ChemDiv3_001691 Cc1ccc2cc(C(=O)N)c(=N)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M20 compound treatment 0.197 3.44E-4 0.01 0.178 0.00143 0.08 0.0631 0.7893 3120150 ChemDiv3_001692 CCOC(=O)c1c(N/C=C\2/C(=O)N(C)c3ccccc23)sc4CCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M21 compound treatment 0.253 0.0563 1.62 0.212 0.0354 1.96 2.5346 0.9956 3021478 ChemDiv3_001693 CC/1=NN(C(=O)\C1=C\c2ccc(o2)c3cccc(Cl)c3C)c4cccc(c4)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M22 compound treatment 0.235 0.0383 1.11 0.197 0.0204 1.13 1.5809 0.9999 3120151 ChemDiv3_001694 Cc1cccc(OCCOc2ccc(Br)cc2/C=C/3\SC(=S)NC3=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M23 mock treatment 0.19 -0.00666 -0.19 0.169 -0.00757 -0.42 -0.4317 -0.9374 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 M24 mock treatment 0.215 0.0183 0.53 0.169 -0.00757 -0.42 0.0778 0.1154 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N01 compound treatment 0.183 -0.0137 -0.39 0.144 -0.0326 -1.8 -1.5525 -0.8417 3021479 ChemDiv3_001695 C(=N/n1cnnc1)\c2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N02 compound treatment 0.211 0.0143 0.41 0.185 0.00843 0.47 0.6223 0.9982 3118032 ChemDiv3_001696 COc1ccc(cc1)n2nc3CSCc3c2NC(=O)c4ccccc4C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N03 compound treatment 0.185 -0.0117 -0.34 0.182 0.00543 0.3 -0.025 -0.0554 3021480 ChemDiv3_001697 Clc1ccccc1CN2CCN(CC2)/N=C/C=C\c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N04 compound treatment 0.192 -0.00466 -0.13 0.176 -5.67E-4 -0.03 -0.1171 -0.8494 3117871 ChemDiv3_001698 Cn1/c(=N\C(=O)CCOc2ccccc2)/sc3cc(Br)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N05 compound treatment 0.275 0.0783 2.26 0.243 0.0664 3.68 4.1958 0.9726 1590935 ChemDiv3_001699 CCC(=O)c1ccc(OC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N06 compound treatment 0.254 0.0573 1.65 0.207 0.0304 1.68 2.3594 1.0 1201811 ChemDiv3_001700 Cc1cccc(COc2ccc3c(C)cc(=O)oc3c2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N07 compound treatment 0.181 -0.0157 -0.45 0.159 -0.0176 -0.97 -1.0064 -0.9391 1923213 ChemDiv3_001701 OCCN1CCN(CC#CCn2c3ccccc3c4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N08 compound treatment 0.196 -6.56E-4 -0.02 0.197 0.0204 1.13 0.7861 0.6952 1578316 ChemDiv3_001702 O=C(CC(C1CCCCC1=O)c2ccco2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N09 compound treatment 0.183 -0.0137 -0.39 0.173 -0.00357 -0.2 -0.4179 -0.949 1582025 ChemDiv3_001703 CCN(CC)CCCn1c(cn2c1nc3ccccc32)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N10 compound treatment 0.197 3.44E-4 0.01 0.186 0.00943 0.52 0.3761 0.7204 1873341 ChemDiv3_001704 COC(=O)C1C(C(=C(NC1=O)SCC=C)C#N)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N11 compound treatment 0.208 0.0113 0.33 0.191 0.0144 0.8 0.7959 0.9223 1619409 ChemDiv3_001705 OCCn1c(=N)n(CC=C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N12 compound treatment 0.196 -6.56E-4 -0.02 0.165 -0.0116 -0.64 -0.4659 -0.7277 1130658 ChemDiv3_001706 O=c1c2ccccc2nc3c4ccccc4c(nn13)N5CCOCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N13 compound treatment 0.201 0.00434 0.13 0.205 0.0284 1.57 1.201 0.761 1508826 ChemDiv3_001707 CCOC(=O)c1c(C)nn(Cc2cccc(Cl)c2)c1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N14 compound treatment 0.185 -0.0117 -0.34 0.163 -0.0136 -0.75 -0.7683 -0.9343 1777814 ChemDiv3_001708 C/C(=C(\C#N)/c1nc2ccccc2[nH]1)/O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N15 compound treatment 0.203 0.00634 0.18 0.191 0.0144 0.8 0.694 0.8471 1709331 ChemDiv3_001709 Cn1c(Sc2nnc(N)s2)nc3n(C)c(=O)n(C)c(=O)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N16 compound treatment 0.211 0.0143 0.41 0.171 -0.00557 -0.31 0.0745 0.1446 3117873 ChemDiv3_001710 COc1ccc(Nc2nc3c(C)cccn3c(=O)c2/C=N/Cc4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N17 compound treatment 0.155 -0.0417 -1.2 0.148 -0.0286 -1.58 -1.9666 -0.9908 3117874 ChemDiv3_001711 COCc1cc(C)nc(SCC(=O)c2ccc(O)c(O)c2)c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N18 compound treatment 0.195 -0.00166 -0.05 0.186 0.00943 0.52 0.3353 0.6398 3021481 ChemDiv3_001712 CCOc1ccc2n(C)/c(=N\C(=O)c3ccc(cc3)S(=O)(=O)N4CCc5ccccc45)/sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N19 compound treatment 0.199 0.00234 0.07 0.214 0.0374 2.07 1.5123 0.7298 3117875 ChemDiv3_001713 CCCN1C/C(=C\c2ccc(OC)cc2)/C(=O)\C(=C/c3ccc(OC)cc3)\C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N20 compound treatment 0.201 0.00434 0.13 0.17 -0.00657 -0.36 -0.1684 -0.4382 1525047 ChemDiv3_001714 Cc1ccc(c(C)c1)n2nc3CSCc3c2NC(=O)COc4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N21 compound treatment 0.259 0.0623 1.8 0.265 0.0884 4.89 4.7305 0.9075 3021482 ChemDiv3_001715 Cc1cccc(NC2=NC(=O)/C(=C/c3ccc(F)cc3)/S2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N22 compound treatment 0.193 -0.00366 -0.11 0.158 -0.0186 -1.03 -0.8009 -0.7756 1667814 ChemDiv3_001716 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)N4CCc5ccccc5C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N23 mock treatment 0.192 -0.00466 -0.13 0.166 -0.0106 -0.58 -0.5083 -0.8474 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 N24 mock treatment 0.195 -0.00166 -0.05 0.179 0.00243 0.13 0.0614 0.4302 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O01 compound treatment 0.176 -0.0207 -0.6 0.281 0.104 5.78 3.6649 0.6309 3021483 ChemDiv3_001717 OC(=O)C/1=NN(C(=O)\C1=C\c2cccs2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O02 compound treatment 0.232 0.0353 1.02 0.207 0.0304 1.68 1.911 0.971 3117876 ChemDiv3_001718 CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc3ccc(cc3)C(C)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O03 compound treatment 0.196 -6.56E-4 -0.02 0.178 0.00143 0.08 0.0427 0.5238 3021484 ChemDiv3_001719 CC1(C)CC(=O)C=C(C1)NCCCn2ccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O04 compound treatment 0.218 0.0213 0.62 0.199 0.0224 1.24 1.3127 0.9476 3117877 ChemDiv3_001720 CC(C)NC(=O)c1cc2NC(CC(n2n1)C(F)(F)F)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O05 compound treatment 0.211 0.0143 0.41 0.2 0.0234 1.3 1.2091 0.8885 3021485 ChemDiv3_001721 CCOc1cc(/C=c\2/sc3nc4ccccc4n3c2=O)ccc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O06 compound treatment 0.211 0.0143 0.41 0.18 0.00343 0.19 0.4267 0.9378 3117878 ChemDiv3_001722 CC(C)(C)C(O)(CC#CCN1CCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O07 compound treatment 0.201 0.00434 0.13 0.168 -0.00857 -0.47 -0.2466 -0.5031 1383847 ChemDiv3_001723 CCOc1ccc(NC(=O)C(C)C(Cc2ccc(C)cc2)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O08 compound treatment 0.199 0.00234 0.07 0.192 0.0154 0.85 0.6516 0.7607 1624938 ChemDiv3_001724 O=C1CCCN1CCNC(=S)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O09 compound treatment 0.196 -6.56E-4 -0.02 0.181 0.00443 0.25 0.1601 0.6506 1249695 ChemDiv3_001725 CCC1(CC)Cc2ccccc2-c3[nH]c(=S)n(Cc4ccccc4)c(=O)c31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O10 compound treatment 0.205 0.00834 0.24 0.209 0.0324 1.79 1.439 0.7948 3117879 ChemDiv3_001726 CN1C(=O)/C(=C\c2ccncc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O11 compound treatment 0.193 -0.00366 -0.11 0.174 -0.00257 -0.14 -0.1749 -0.9892 1610336 ChemDiv3_001727 CC(=O)Nc1ncc2C(=O)CC(Cc2n1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O12 compound treatment 0.2 0.00334 0.1 0.196 0.0194 1.08 0.8285 0.7674 1305118 ChemDiv3_001728 CCOc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O13 compound treatment 0.163 -0.0337 -0.97 0.145 -0.0316 -1.75 -1.921 -0.9615 3117880 ChemDiv3_001729 CC(N1C(=O)c2ccccc2C1=O)C(=O)C(=C3Nc4ccccc4N3)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O14 compound treatment 0.195 -0.00166 -0.05 0.192 0.0154 0.85 0.5701 0.6665 3021518 ChemDiv3_001730 Cc1ccc(cc1)n/2c(cs\c2=N\C(=O)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O15 compound treatment 0.194 -0.00266 -0.08 0.175 -0.00157 -0.09 -0.1154 -0.9981 1281278 ChemDiv3_001731 Clc1c(cnn(c2ccccc2)c1=O)N3CCN(CC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O16 compound treatment 0.359 0.162 4.68 0.388 0.211 11.7 11.5808 0.9191 3021519 ChemDiv3_001732 COc1ccc(N/C=C\2/Sc3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O17 compound treatment 0.271 0.0743 2.14 0.306 0.129 7.16 6.5791 0.8801 1330175 ChemDiv3_001733 CCC(C)c1ccc(NC(=O)c2cc3ccccc3o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O18 compound treatment 0.177 -0.0197 -0.57 0.18 0.00343 0.19 -0.2663 -0.4456 1220991 ChemDiv3_001734 CCOC(=O)c1c(CC(C)C)csc1NC(=O)c2ccccc2OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O19 compound treatment 0.193 -0.00366 -0.11 0.174 -0.00257 -0.14 -0.1749 -0.9892 3117881 ChemDiv3_001735 N/C(=N\O)/CCCN1CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O20 compound treatment 0.209 0.0123 0.36 0.192 0.0154 0.85 0.8554 0.9247 3117882 ChemDiv3_001736 CCOC(=O)c1c(C)c(C)sc1N/C=C\2/C(=O)N(C)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O21 compound treatment 0.188 -0.00866 -0.25 0.19 0.0134 0.74 0.3491 0.4453 1915686 ChemDiv3_001737 O=C(CSc1nnnn1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O22 compound treatment 0.191 -0.00566 -0.16 0.19 0.0134 0.74 0.4103 0.5392 3021520 ChemDiv3_001738 Cc1nnc(C)n1/N=C\c2cccc(OCc3ccccc3)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O23 mock treatment 0.182 -0.0147 -0.42 0.169 -0.00757 -0.42 -0.5947 -1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 O24 mock treatment 0.203 0.00634 0.18 0.164 -0.0126 -0.7 -0.3624 -0.504 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P01 compound treatment 0.211 0.0143 0.41 0.17 -0.00657 -0.36 0.0354 0.0644 3021521 ChemDiv3_001739 C(=N/n1cnnc1)\c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P02 compound treatment 0.2 0.00334 0.1 0.178 0.00143 0.08 0.1242 0.9953 1680808 ChemDiv3_001740 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(C)cc3C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P03 compound treatment 0.187 -0.00966 -0.28 0.289 0.112 6.22 4.202 0.6748 3021522 ChemDiv3_001741 Cc1nnc(C)n1/N=C/c2cc(Br)cc(Br)c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P04 compound treatment 0.198 0.00134 0.04 0.183 0.00643 0.36 0.2791 0.7794 3117883 ChemDiv3_001742 O=C(CN1C(=O)/C(=C/c2ccccc2)/SC1=S)NC3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P05 compound treatment 0.203 0.00634 0.18 0.186 0.00943 0.52 0.4984 0.9011 1137126 ChemDiv3_001743 Cc1cc(C)c(C)c(C(=O)COC(=O)c2cc(O)nc3ccccc23)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P06 compound treatment 0.245 0.0483 1.39 0.228 0.0514 2.85 2.9976 0.946 1455967 ChemDiv3_001744 CCCc1cc(=O)oc2cc(OCC(=O)OCc3ccccc3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P07 compound treatment 0.203 0.00634 0.18 0.187 0.0104 0.58 0.5375 0.8876 1311949 ChemDiv3_001745 OC(CN1CCCCC1)CN2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P08 compound treatment 0.217 0.0203 0.59 0.19 0.0134 0.74 0.9402 0.9931 3021523 ChemDiv3_001746 CN1/C(=C\C=C/2\C(=O)Oc3ccccc3C2=O)/C(C)(C)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P09 compound treatment 0.126 -0.0707 -2.04 0.115 -0.0616 -3.41 -3.8488 -0.9698 3117884 ChemDiv3_001747 Clc1ccc(cc1)c2cn3c(nc4ccccc43)n2CCCNC5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P10 compound treatment 0.194 -0.00266 -0.08 0.188 0.0114 0.63 0.3932 0.617 3021524 ChemDiv3_001748 Cc1cccn2c(=O)c(/C=N/O)c(nc12)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P11 compound treatment 0.187 -0.00966 -0.28 0.189 0.0124 0.69 0.2896 0.3903 1157071 ChemDiv3_001749 OCCn1c(=N)n(Cc2ccc(Cl)cc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P12 compound treatment 0.2 0.00334 0.1 0.188 0.0114 0.63 0.5155 0.8055 3117885 ChemDiv3_001750 Cc1ccc(cc1)c2cnc(o2)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P13 compound treatment 0.184 -0.0127 -0.36 0.14 -0.0366 -2.02 -1.6886 -0.8214 3021525 ChemDiv3_001751 C=CCn1cc(C=C2C(=O)OC3(CCCC3)OC2=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P14 compound treatment 0.199 0.00234 0.07 0.209 0.0324 1.79 1.3167 0.7332 3117886 ChemDiv3_001752 O/C(=C(/C#N)\c1nc2ccccc2[nH]1)/C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P15 compound treatment 0.211 0.0143 0.41 0.178 0.00143 0.08 0.3484 0.8277 1689476 ChemDiv3_001753 Cn1c(CCN)nc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P16 compound treatment 0.176 -0.0207 -0.6 0.282 0.105 5.83 3.704 0.6317 3118033 ChemDiv3_001754 CCN(CC)c1nc2c(C)cccn2c(=O)c1C=C3C(=O)NC(=O)NC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P17 compound treatment 0.198 0.00134 0.04 0.188 0.0114 0.63 0.4747 0.749 1463531 ChemDiv3_001755 CCc1ccc(OCC(=O)Nc2sc3CCCCc3c2C(=O)OC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P18 compound treatment 0.212 0.0153 0.44 0.186 0.00943 0.52 0.6818 0.9966 1302503 ChemDiv3_001756 Cc1nc2c(ccc3nc(NC(=O)c4cccc(Oc5ccccc5)c4)sc32)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P19 compound treatment 0.206 0.00934 0.27 0.189 0.0124 0.69 0.6769 0.9162 3118034 ChemDiv3_001757 CCC(=O)N1N=C(CC1c2ccc(cc2)N(C)C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P20 compound treatment 0.229 0.0323 0.93 0.214 0.0374 2.07 2.1237 0.935 1354491 ChemDiv3_001758 O=C(Nc1c2CSCc2nn1c3ccc(Oc4ccccc4)cc3)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P21 compound treatment 0.321 0.124 3.58 0.184 0.00743 0.41 2.825 0.7831 3118035 ChemDiv3_001759 Cc1cccc(NC2=NC(=O)/C(=C\3/C(=O)N(CC(=O)O)c4ccccc34)/S2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P22 compound treatment 0.189 -0.00766 -0.22 0.182 0.00543 0.3 0.0565 0.1516 3021526 ChemDiv3_001760 CCC(C)(C)n1c(=O)[nH]c2CCCc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P23 mock treatment 0.203 0.00634 0.18 0.178 0.00143 0.08 0.1854 0.9301 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2005 P24 mock treatment 0.204 0.00734 0.21 0.184 0.00743 0.41 0.4405 0.9523 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A01 compound treatment 0.23 0.0154 0.44 0.231 0.0414 2.29 1.9341 0.829 1658490 ChemDiv3_001761 Cc1cc(=O)[nH]c(Nc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A02 compound treatment 0.251 0.0364 1.05 0.231 0.0414 2.29 2.3621 0.9375 1465213 ChemDiv3_001762 CCOc1ccc2nc(Nc3nc(O)cc(O)n3)nc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A03 compound treatment 0.266 0.0514 1.48 0.237 0.0474 2.62 2.9025 0.9636 3118036 ChemDiv3_001763 COc1cccc2s/c(=N/C(=O)Cc3cccc4ccccc34)/n(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A04 compound treatment 0.234 0.0194 0.56 0.216 0.0264 1.46 1.4287 0.9135 3118037 ChemDiv3_001764 NC1=NC(=O)CC(S1)C(=O)Nc2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A05 compound treatment 0.238 0.0234 0.68 0.237 0.0474 2.62 2.3319 0.8612 1135271 ChemDiv3_001765 Oc1cc(Cc2nc3ccccc3s2)c(O)cc1Cc4nc5ccccc5s4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A06 compound treatment 0.218 0.00344 0.1 0.181 -0.00861 -0.48 -0.2667 -0.5483 1132838 ChemDiv3_001766 O=C(CSC#N)n1c2ccccc2c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A07 compound treatment 0.236 0.0214 0.62 0.225 0.0354 1.96 1.8216 0.8871 3118038 ChemDiv3_001767 O=S(=O)(/N=C(/NC(=S)OC1CCCCC1)\c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A08 compound treatment 0.201 -0.0136 -0.39 0.193 0.00339 0.19 -0.1437 -0.3313 3021527 ChemDiv3_001768 CC(C)COc1ccc(cc1)C(=S)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A09 compound treatment 0.228 0.0134 0.39 0.198 0.00839 0.46 0.6022 0.9959 3021563 ChemDiv3_001769 COc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A10 compound treatment 0.215 4.38E-4 0.01 0.189 -6.07E-4 -0.03 -0.0148 -0.4135 3021564 ChemDiv3_001770 Cc1cc(C(=O)O)c(=O)[nH]c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A11 compound treatment 0.13 -0.0846 -2.44 0.138 -0.0516 -2.86 -3.7425 -0.9969 1689022 ChemDiv3_001771 Cc1ccc2n(CC(O)CNCc3ccco3)c(c(c4ccccc4)c2c1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A12 compound treatment 0.211 -0.00356 -0.1 0.201 0.0114 0.63 0.3731 0.5842 3118039 ChemDiv3_001772 NNC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A13 compound treatment 0.215 4.38E-4 0.01 0.213 0.0234 1.29 0.9241 0.714 1296978 ChemDiv3_001773 C=CCNC(=O)c1cc2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A14 compound treatment 0.267 0.0524 1.51 0.236 0.0464 2.57 2.8838 0.9681 3021565 ChemDiv3_001774 CCOC(=O)/C(=C/1\Nc2ccccc2C1=O)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A15 compound treatment 0.232 0.0174 0.5 0.226 0.0364 2.01 1.7792 0.8573 1549910 ChemDiv3_001775 CC(=O)Nc1ccc(NC(=O)C2(CCCC2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A16 compound treatment 0.212 -0.00256 -0.07 0.215 0.0254 1.4 0.9412 0.669 3021566 ChemDiv3_001776 Clc1ccc(cc1)N2C(=O)C3CC=CCC3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A17 compound treatment 0.226 0.0114 0.33 0.22 0.0304 1.68 1.4222 0.8299 3118040 ChemDiv3_001777 NC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A18 compound treatment 0.228 0.0134 0.39 0.212 0.0224 1.24 1.15 0.8859 3021567 ChemDiv3_001778 O=C1C=C(N2CCOCC2)C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A19 compound treatment 0.221 0.00644 0.19 0.206 0.0164 0.91 0.7726 0.8345 1179633 ChemDiv3_001779 COc1cc(CN2CCN(CC2)C(=O)COc3ccccc3)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A20 compound treatment 0.247 0.0324 0.93 0.208 0.0184 1.02 1.3807 0.9991 3118041 ChemDiv3_001780 CC(C)(C)c1n[nH]c2OC(=C(C#N)C(c12)c3ccc(OC(=O)c4ccccc4Cl)cc3)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A21 compound treatment 0.234 0.0194 0.56 0.207 0.0174 0.96 1.0766 0.9669 3021568 ChemDiv3_001781 Cc1ccc(cc1)C2C3=C(NC4=C2C(=O)CC(C)(C)C4)c5ccccc5C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A22 compound treatment 0.293 0.0784 2.26 0.279 0.0894 4.95 5.096 0.9371 3118042 ChemDiv3_001782 COc1cccc(c1)N2C(=O)/C(=C/c3ccsc3)/C(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A23 mock treatment 0.228 0.0134 0.39 0.234 0.0444 2.46 2.0107 0.8086 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 A24 mock treatment 0.24 0.0254 0.73 0.234 0.0444 2.46 2.2553 0.8798 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B01 compound treatment 0.236 0.0214 0.62 0.237 0.0474 2.62 2.2911 0.8504 1408187 ChemDiv3_001783 Cc1ccc(NC(=O)CSc2nnc(s2)N3C(=O)c4ccccc4C3=O)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B02 compound treatment 0.25 0.0354 1.02 0.238 0.0484 2.68 2.6156 0.9127 1465544 ChemDiv3_001784 S=C(Nc1ccccc1)N2CCC(=N2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B03 compound treatment 0.205 -0.00956 -0.28 0.195 0.00539 0.3 0.0161 0.0396 3118043 ChemDiv3_001785 Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\Nc3cccc(O)c3)/C2=O)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B04 compound treatment 0.218 0.00344 0.1 0.209 0.0194 1.07 0.8288 0.7691 1229641 ChemDiv3_001786 CCOC(=O)C(Cc1ccccc1)C(=O)Nc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B05 compound treatment 0.213 -0.00156 -0.05 0.197 0.00739 0.41 0.2574 0.6255 3021569 ChemDiv3_001787 CCN1C(=O)C(=Cc2ccc(o2)c3ccccc3F)C(=O)N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B06 compound treatment 0.196 -0.0186 -0.54 0.182 -0.00761 -0.42 -0.6759 -0.9929 1193124 ChemDiv3_001788 Cc1oc2ccc(O)cc2c1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B07 compound treatment 0.274 0.0594 1.71 0.259 0.0694 3.84 3.9263 0.9339 3021570 ChemDiv3_001789 CC(C)(C)N(CCO)C(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B08 compound treatment 0.211 -0.00356 -0.1 0.202 0.0124 0.69 0.4123 0.5946 1231195 ChemDiv3_001790 COC(=O)COc1cccc2c1ccc3c4CCCCc4c(=O)oc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B09 compound treatment 0.292 0.0774 2.23 0.268 0.0784 4.34 4.6453 0.9523 3118044 ChemDiv3_001791 CCCCn1c-2c(CCc3nonc32)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B10 compound treatment 0.204 -0.0106 -0.3 0.195 0.00539 0.3 -0.0043 -0.01 1442608 ChemDiv3_001792 COc1ccc(cc1OC)C2CC(=O)c3cnc(N)nc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B11 compound treatment 0.21 -0.00456 -0.13 0.198 0.00839 0.46 0.2354 0.4877 1122476 ChemDiv3_001793 Clc1ccc(cc1)c2nc(N3CCCCC3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B12 compound treatment 0.215 4.38E-4 0.01 0.194 0.00439 0.24 0.1808 0.7428 3118045 ChemDiv3_001794 CN1C(=O)/C(=C/2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)/c4cc(Br)ccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B13 compound treatment 0.128 -0.0866 -2.49 0.133 -0.0566 -3.13 -3.9789 -0.9937 1382733 ChemDiv3_001795 Oc1ccc(I)nc1CCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B14 compound treatment 0.205 -0.00956 -0.28 0.201 0.0114 0.63 0.2508 0.3646 1453546 ChemDiv3_001796 CN(C)c1ccc(cc1)N2C(=O)C3CC(=C(C)CC3C2=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B15 compound treatment 0.212 -0.00256 -0.07 0.198 0.00839 0.46 0.2761 0.5873 1593282 ChemDiv3_001797 COc1ccc2N(C(=O)Nc3ccc(Cl)cc3)C(C)(C)CC(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B16 compound treatment 0.247 0.0324 0.93 0.245 0.0554 3.06 2.8283 0.8827 3021571 ChemDiv3_001798 CCCCC1(C)OC(=O)C(=Cc2ccc(SC)cc2)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B17 compound treatment 0.208 -0.00656 -0.19 0.195 0.00539 0.3 0.0772 0.2186 1026532 ChemDiv3_001799 Cc1ccc(cc1)C(=O)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B18 compound treatment 0.213 -0.00156 -0.05 0.205 0.0154 0.85 0.5704 0.6688 3021572 ChemDiv3_001800 O=C1C=CC2(CC3(CCCCC3)N=C2SCc4ccccc4)C=C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B19 compound treatment 0.228 0.0134 0.39 0.237 0.0474 2.62 2.1281 0.8028 1698847 ChemDiv3_001801 O=c1n(Cc2ccccc2)c(=S)[nH]c3sc4CCCCCc4c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B20 compound treatment 0.199 -0.0156 -0.45 0.204 0.0144 0.8 0.2459 0.2691 1202827 ChemDiv3_001802 Cc1nc2ccccc2c(=O)n1NCc3ccccc3Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B21 compound treatment 0.204 -0.0106 -0.3 0.203 0.0134 0.74 0.3087 0.3853 1391827 ChemDiv3_001803 CNC(=O)c1c(c2ccccc2)c3cc(OC)ccc3n1CCN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B22 compound treatment 0.198 -0.0166 -0.48 0.192 0.00239 0.13 -0.2439 -0.4924 3118046 ChemDiv3_001804 CCOC(=O)c1c(C)oc2ccc(OCC)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B23 mock treatment 0.212 -0.00256 -0.07 0.198 0.00839 0.46 0.2761 0.5873 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 B24 mock treatment 0.241 0.0264 0.76 0.201 0.0114 0.63 0.9845 0.9956 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C01 compound treatment 0.203 -0.0116 -0.33 0.205 0.0154 0.85 0.3666 0.4008 3118047 ChemDiv3_001805 COc1ccc(cc1OC)C(CC(=O)c2ccco2)Sc3cccc4cccnc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C02 compound treatment 0.196 -0.0186 -0.54 0.195 0.00539 0.3 -0.1673 -0.2731 1315783 ChemDiv3_001806 Cn1ccnc1SCC(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C03 compound treatment 0.189 -0.0256 -0.74 0.19 3.93E-4 0.02 -0.5056 -0.6859 3118179 ChemDiv3_001807 COc1cccc2s/c(=N/C(=O)COc3ccc(Cl)cc3Cl)/n(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C04 compound treatment 0.194 -0.0206 -0.59 0.193 0.00339 0.19 -0.2863 -0.4606 3021573 ChemDiv3_001808 CCOC(=O)CCSc1nc(C)c2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C05 compound treatment 0.188 -0.0266 -0.77 0.19 3.93E-4 0.02 -0.526 -0.6868 1356071 ChemDiv3_001809 CP(=O)(O)c1nccn1c2ccc(Cl)nn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C06 compound treatment 0.188 -0.0266 -0.77 0.185 -0.00461 -0.25 -0.7216 -0.8943 3118180 ChemDiv3_001810 COCc1cc(=O)nc(Sc2c(O)nc3cc(Cl)ccc3c2c4ccccc4)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C07 compound treatment 0.185 -0.0296 -0.85 0.179 -0.0106 -0.59 -1.0175 -0.9834 3021574 ChemDiv3_001811 Cc1n(C)c2ccccc2[n+]1CC(=O)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C08 compound treatment 0.261 0.0464 1.34 0.26 0.0704 3.89 3.7005 0.8985 1515483 ChemDiv3_001812 S=C(N1CCCCC1)c2cccc(OCc3ccccc3)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C09 compound treatment 0.211 -0.00356 -0.1 0.203 0.0134 0.74 0.4514 0.6034 1633788 ChemDiv3_001813 COc1ccc(cc1OC)C2CC(=O)n3nc(nc3S2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C10 compound treatment 0.211 -0.00356 -0.1 0.193 0.00339 0.19 0.0601 0.281 3118181 ChemDiv3_001814 C/C(=C\C=C\c1ccccc1)/C(=O)c2c(C)cc(C)[nH]c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C11 compound treatment 0.209 -0.00556 -0.16 0.205 0.0154 0.85 0.4889 0.5641 1558595 ChemDiv3_001815 Cc1ccc2n(CC(O)Cn3c(C)cc(C)nc3=O)c(c(c4ccccc4)c2c1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C12 compound treatment 0.178 -0.0366 -1.05 0.176 -0.0136 -0.75 -1.2775 -0.9864 3021616 ChemDiv3_001816 COC(=O)CN1C(c2ccccc2)c3cc(Cl)ccc3N=C1c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C13 compound treatment 0.189 -0.0256 -0.74 0.182 -0.00761 -0.42 -0.8186 -0.9647 1164199 ChemDiv3_001817 COc1ccc(CNc2ncn[nH]2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C14 compound treatment 0.223 0.00844 0.24 0.22 0.0304 1.68 1.3611 0.801 1183780 ChemDiv3_001818 Cc1ccc(cc1C)C(=O)c2cc(F)c(cc2Cl)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C15 compound treatment 0.194 -0.0206 -0.59 0.184 -0.00561 -0.31 -0.6385 -0.9544 1590710 ChemDiv3_001819 Clc1ccccc1C(=O)NCCc2c[nH]c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C16 compound treatment 0.138 -0.0766 -2.21 0.228 0.0384 2.12 -0.0583 -0.019 3118182 ChemDiv3_001820 COc1ccccc1N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C17 compound treatment 0.195 -0.0196 -0.56 0.19 3.93E-4 0.02 -0.3833 -0.6793 3021617 ChemDiv3_001821 OC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccccc3Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C18 compound treatment 0.226 0.0114 0.33 0.21 0.0204 1.13 1.031 0.877 3118183 ChemDiv3_001822 Ic1ccc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C19 compound treatment 0.16 -0.0546 -1.57 0.158 -0.0316 -1.75 -2.3486 -0.9986 1705372 ChemDiv3_001823 CCn1c2ccccc2c3cc(CN4CCN(Cc5cccc(C)c5)CC4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C20 compound treatment 0.192 -0.0226 -0.65 0.187 -0.00261 -0.14 -0.5618 -0.8435 1427498 ChemDiv3_001824 Clc1ccc(CN2CCNCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C21 compound treatment 0.174 -0.0406 -1.17 0.166 -0.0236 -1.31 -1.7503 -0.9985 1410682 ChemDiv3_001825 CC1CC(Nc2ccccc2)c3ccccc3N1S(=O)(=O)c4ccc(Br)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C22 compound treatment 0.198 -0.0166 -0.48 0.187 -0.00261 -0.14 -0.4396 -0.8814 3021618 ChemDiv3_001826 COc1cccc(/C=C/2\C(=O)NC(=O)N(C)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C23 mock treatment 0.184 -0.0306 -0.88 0.178 -0.0116 -0.64 -1.077 -0.9879 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 C24 mock treatment 0.223 0.00844 0.24 0.191 0.00139 0.08 0.2265 0.8877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D01 compound treatment 0.214 -5.62E-4 -0.02 0.21 0.0204 1.13 0.7864 0.6969 3021619 ChemDiv3_001827 CCOC(=O)c1nc2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D02 compound treatment 0.224 0.00944 0.27 0.209 0.0194 1.07 0.9511 0.8592 1548078 ChemDiv3_001828 O=C(c1c(oc2C(=O)c3ccccc3C(=O)c12)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D03 compound treatment 0.218 0.00344 0.1 0.192 0.00239 0.13 0.1637 0.9898 3118184 ChemDiv3_001829 Oc1ccc(/C=C/2\C(=O)NC(=O)N(CC=C)C2=O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D04 compound treatment 0.227 0.0124 0.36 0.213 0.0234 1.29 1.1687 0.8702 1159195 ChemDiv3_001830 O=C(CCC1CCCCC1)Nc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D05 compound treatment 0.205 -0.00956 -0.28 0.201 0.0114 0.63 0.2508 0.3646 3021621 ChemDiv3_001831 Clc1ccc(cc1)c2ccc(=S)n(n2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D06 compound treatment 0.267 0.0524 1.51 0.261 0.0714 3.95 3.8619 0.9131 1463047 ChemDiv3_001832 Cc1ccc(OC(=O)c2cc(ccc2C)S(=O)(=O)N3CCCC3)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D07 compound treatment 0.201 -0.0136 -0.39 0.196 0.00639 0.35 -0.0263 -0.0499 3021622 ChemDiv3_001833 CCOC(=O)C1C(NC(=S)NC1(O)C(F)(F)F)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D08 compound treatment 0.219 0.00444 0.13 0.214 0.0244 1.35 1.0448 0.7707 1242363 ChemDiv3_001834 CCOC(=O)C(C)Oc1cc2oc(=O)c3CCCCc3c2cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D09 compound treatment 0.234 0.0194 0.56 0.239 0.0494 2.73 2.3286 0.8347 3021623 ChemDiv3_001835 CCOC(=O)c1c(C)n(OCc2ccccc2)c3ccc4nonc4c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D10 compound treatment 0.202 -0.0126 -0.36 0.192 0.00239 0.13 -0.1624 -0.4213 1388539 ChemDiv3_001836 COc1ccc(cc1)C2CC(=O)C3=C(C2)Nc4ccccc4N(C3c5ccccc5)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D11 compound treatment 0.215 4.38E-4 0.01 0.195 0.00539 0.3 0.2199 0.7363 3021624 ChemDiv3_001837 CCOc1nc(nc2ccccc12)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D12 compound treatment 0.249 0.0344 0.99 0.209 0.0194 1.07 1.4606 0.9992 3118185 ChemDiv3_001838 Cc1cccn2c(=O)c(/C=C/3\SC(=S)NC3=O)c(NCC=C)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D13 compound treatment 0.192 -0.0226 -0.65 0.193 0.00339 0.19 -0.3271 -0.4833 3021625 ChemDiv3_001839 CC1(C)CC(=O)/C(=C/c2ccco2)/CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D14 compound treatment 0.218 0.00344 0.1 0.209 0.0194 1.07 0.8288 0.7691 1476666 ChemDiv3_001840 Brc1ccccc1C(=O)Nc2cccc(c2)c3nc4ccccc4c(=O)o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D15 compound treatment 0.26 0.0454 1.31 0.25 0.0604 3.34 3.2889 0.9164 3118186 ChemDiv3_001841 CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(SC4=NCCS4)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D16 compound treatment 0.241 0.0264 0.76 0.244 0.0544 3.01 2.6669 0.859 3021626 ChemDiv3_001842 O=C1OC(OC(=O)C1=Cc2cccc(OCc3ccccc3)c2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D17 compound treatment 0.207 -0.00756 -0.22 0.191 0.00139 0.08 -0.0996 -0.431 1107247 ChemDiv3_001843 CC1CCCC(C)N1C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D18 compound treatment 0.214 -5.62E-4 -0.02 0.198 0.00839 0.46 0.3169 0.682 3021627 ChemDiv3_001844 COc1cc2CC(C)(C)N=C(Nc3nc(cs3)c4ccccc4)c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D19 compound treatment 0.206 -0.00856 -0.25 0.194 0.00439 0.24 -0.0026 -0.0076 3118187 ChemDiv3_001845 CCCCc1nc2ccccc2c(=O)n1c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D20 compound treatment 0.296 0.0814 2.35 0.257 0.0674 3.73 4.2964 0.9751 1507247 ChemDiv3_001846 Clc1c(sc2ccccc12)C(=O)NCCC3=CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D21 compound treatment 0.203 -0.0116 -0.33 0.192 0.00239 0.13 -0.142 -0.3961 3021628 ChemDiv3_001847 COC(=O)Cn1c2CCCCc2c3cc(C)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D22 compound treatment 0.195 -0.0196 -0.56 0.179 -0.0106 -0.59 -0.8137 -0.9998 1488517 ChemDiv3_001848 COC(=O)c1c(C)oc2ccc(OCC#N)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D23 mock treatment 0.205 -0.00956 -0.28 0.189 -6.07E-4 -0.03 -0.2186 -0.7875 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 D24 mock treatment 0.231 0.0164 0.47 0.183 -0.00661 -0.37 0.0765 0.1279 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E01 compound treatment 0.22 0.00544 0.16 0.22 0.0304 1.68 1.2999 0.7697 1575197 ChemDiv3_001849 O=C(Nc1ccc(cc1)c2nc3ccccc3o2)c4ccc(cc4)C(=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E02 compound treatment 0.28 0.0654 1.89 0.265 0.0754 4.17 4.2833 0.9356 1324387 ChemDiv3_001850 Cc1ccc(cc1)C(=O)N2C(=O)C(Oc3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E03 compound treatment 0.198 -0.0166 -0.48 0.198 0.00839 0.46 -0.0092 -0.0138 3118188 ChemDiv3_001851 COc1cccc2s/c(=N/C(=S)NC(=O)c3ccc(C)cc3)/n(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E04 compound treatment 0.2 -0.0146 -0.42 0.204 0.0144 0.8 0.2663 0.2958 3021629 ChemDiv3_001852 CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E05 compound treatment 0.206 -0.00856 -0.25 0.197 0.00739 0.41 0.1147 0.2402 1633868 ChemDiv3_001853 O=C(Nc1ccccc1c2nc3ccccc3s2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E06 compound treatment 0.181 -0.0336 -0.97 0.187 -0.00261 -0.14 -0.786 -0.8037 1479197 ChemDiv3_001854 Oc1nc2cc(Cl)ccc2c(c1SC3=NCCS3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E07 compound treatment 0.211 -0.00356 -0.1 0.201 0.0114 0.63 0.3731 0.5842 1403729 ChemDiv3_001855 COc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E08 compound treatment 0.208 -0.00656 -0.19 0.214 0.0244 1.35 0.8206 0.6021 1609478 ChemDiv3_001856 COc1ccc(cc1OC)C(=S)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E09 compound treatment 0.194 -0.0206 -0.59 0.201 0.0114 0.63 0.0267 0.0308 3118189 ChemDiv3_001857 Cc1ccc(c(C)c1)n2c(C)cc(=O)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E10 compound treatment 0.2 -0.0146 -0.42 0.206 0.0164 0.91 0.3446 0.3448 1627173 ChemDiv3_001858 OC(=O)CCCC(=O)Nc1cccc2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E11 compound treatment 0.195 -0.0196 -0.56 0.19 3.93E-4 0.02 -0.3833 -0.6793 3021676 ChemDiv3_001859 Cc1cc(O)nc(SCC(=O)c2cccs2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E12 compound treatment 0.192 -0.0226 -0.65 0.199 0.00939 0.52 -0.0924 -0.1109 3118190 ChemDiv3_001860 Cc1ccc2[nH]c(=O)c(c(c3ccccc3)c2c1)[n+]4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E13 compound treatment 0.249 0.0344 0.99 0.243 0.0534 2.95 2.7908 0.8955 3118191 ChemDiv3_001861 C/C(=C/1\SC(=S)NC1=O)/C\C(=C/2\SC(=S)NC2=O)\C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E14 compound treatment 0.237 0.0224 0.65 0.214 0.0244 1.35 1.4116 0.9432 1418462 ChemDiv3_001862 O=C(Oc1ccc2ccc(=O)oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E15 compound treatment 0.177 -0.0376 -1.08 0.176 -0.0136 -0.75 -1.2979 -0.9842 1307975 ChemDiv3_001863 CCOC(=O)c1ccc(Nc2cc(C)nc(n2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E16 compound treatment 0.206 -0.00856 -0.25 0.205 0.0154 0.85 0.4277 0.4824 3021677 ChemDiv3_001864 COc1cccc(/C=C/2\C(=O)NC(=O)N(C2=O)c3cccc(OC)c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E17 compound treatment 0.203 -0.0116 -0.33 0.202 0.0124 0.69 0.2492 0.3269 3118326 ChemDiv3_001865 Clc1ccccc1C(=O)N/C(=C\c2ccc3OCOc3c2)/C(=O)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E18 compound treatment 0.2 -0.0146 -0.42 0.2 0.0104 0.58 0.1098 0.1543 1535987 ChemDiv3_001866 CC1CCN(Cn2c(=S)n(CN3CCC(C)CC3)c4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E19 compound treatment 0.192 -0.0226 -0.65 0.192 0.00239 0.13 -0.3662 -0.5518 1155262 ChemDiv3_001867 COc1ccccc1CN2CCN(Cc3ccccc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E20 compound treatment 0.272 0.0574 1.66 0.232 0.0424 2.35 2.8292 0.9854 1640740 ChemDiv3_001868 CCCC1=C(C(C(=C(N1)SC)C#N)c2ccccc2Cl)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E21 compound treatment 0.133 -0.0816 -2.35 0.17 -0.0196 -1.08 -2.4294 -0.9383 1272136 ChemDiv3_001869 CC1=CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E22 compound treatment 0.197 -0.0176 -0.51 0.189 -6.07E-4 -0.03 -0.3817 -0.7524 3118327 ChemDiv3_001870 CN1C(=O)NC(=O)/C(=C\c2ccc(O)cc2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E23 mock treatment 0.209 -0.00556 -0.16 0.186 -0.00361 -0.2 -0.2545 -0.9941 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 E24 mock treatment 0.209 -0.00556 -0.16 0.191 0.00139 0.08 -0.0589 -0.331 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F01 compound treatment 0.212 -0.00256 -0.07 0.2 0.0104 0.58 0.3544 0.6113 1132984 ChemDiv3_001871 COc1ccc(NC(=S)NCC2CCCO2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F02 compound treatment 0.202 -0.0126 -0.36 0.194 0.00439 0.24 -0.0842 -0.193 3118328 ChemDiv3_001872 O=C1c2oc(c(C#N)c2C(=O)c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F03 compound treatment 0.228 0.0134 0.39 0.22 0.0304 1.68 1.463 0.8478 3021678 ChemDiv3_001873 CCN1C(=O)/C(=C/c2ccc[nH]2)/C(=O)NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F04 compound treatment 0.202 -0.0126 -0.36 0.224 0.0344 1.9 1.0896 0.5625 3118329 ChemDiv3_001874 COc1ccc(cc1OC)C2CC(=NN2)c3cc(Cl)ccc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F05 compound treatment 0.214 -5.62E-4 -0.02 0.225 0.0354 1.96 1.3732 0.7012 1704441 ChemDiv3_001875 CCSc1ccc(NC(=O)CC2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F06 compound treatment 0.203 -0.0116 -0.33 0.196 0.00639 0.35 0.0145 0.0298 1175553 ChemDiv3_001876 Cc1ccc(cc1S(=O)(=O)N2CCCCC2)C(=O)NCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F07 compound treatment 0.172 -0.0426 -1.23 0.172 -0.0176 -0.97 -1.5563 -0.9935 3118330 ChemDiv3_001877 CCCCN(C)Cc1c(O)ccc2c(=O)c(c3ccccc3OC)c(oc12)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F08 compound treatment 0.175 -0.0396 -1.14 0.184 -0.00561 -0.31 -1.0257 -0.8679 1437891 ChemDiv3_001878 Cc1cn2c(n1)n(Cc3ccc(C)cc3)c4ccccc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F09 compound treatment 0.199 -0.0156 -0.45 0.195 0.00539 0.3 -0.1062 -0.1971 3118331 ChemDiv3_001879 [O-][n+]1c(c2ccccc2)c(=O)n(OCc3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F10 compound treatment 0.19 -0.0246 -0.71 0.175 -0.0146 -0.81 -1.0721 -0.9978 1724763 ChemDiv3_001880 CCNC(=S)N1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4ccc(cc4)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F11 compound treatment 0.192 -0.0226 -0.65 0.19 3.93E-4 0.02 -0.4445 -0.6831 1445265 ChemDiv3_001881 C1CCN(C1)c2nc3ccccc3n4cnnc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F12 compound treatment 0.211 -0.00356 -0.1 0.211 0.0214 1.18 0.7644 0.6434 1581689 ChemDiv3_001882 Cc1ccc(cc1)c2nnc(Sc3nc4ccccc4o3)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F13 compound treatment 0.2 -0.0146 -0.42 0.197 0.00739 0.41 -0.0076 -0.0129 1785410 ChemDiv3_001883 CC(C)N1CC2(N3CC4(C)CN2CC(C)(C3)C4=O)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F14 compound treatment 0.208 -0.00656 -0.19 0.195 0.00539 0.3 0.0772 0.2186 1701789 ChemDiv3_001884 CS(=O)(=O)N(Cc1ccc(Cl)cc1)c2ccc(cc2)C(=O)N3CCCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F15 compound treatment 0.198 -0.0166 -0.48 0.2 0.0104 0.58 0.0691 0.0924 3118332 ChemDiv3_001885 NC(=N)/N=c/1\[nH]c(=O)c2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F16 compound treatment 0.245 0.0304 0.88 0.241 0.0514 2.84 2.631 0.8841 3118333 ChemDiv3_001886 CC(C)(C)C1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F17 compound treatment 0.206 -0.00856 -0.25 0.203 0.0134 0.74 0.3495 0.4474 1472344 ChemDiv3_001887 O=C(OCCN1C(=O)c2ccccc2C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F18 compound treatment 0.184 -0.0306 -0.88 0.196 0.00639 0.35 -0.3728 -0.3927 1671379 ChemDiv3_001888 COc1ccc(OC)c2C(=NC(C)(C)Cc12)SC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F19 compound treatment 0.199 -0.0156 -0.45 0.186 -0.00361 -0.2 -0.4583 -0.9335 3021679 ChemDiv3_001889 CCOC(=O)c1c(C)c2/C(=N/O)/CCCc2n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F20 compound treatment 0.216 0.00144 0.04 0.187 -0.00261 -0.14 -0.0727 -0.4844 1637847 ChemDiv3_001890 CC(=O)Oc1ccc2cc(c3nc4ccccc4n3C)c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F21 compound treatment 0.206 -0.00856 -0.25 0.184 -0.00561 -0.31 -0.3939 -0.9936 3021680 ChemDiv3_001891 N#CCc1nnc2CCCCCn12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F22 compound treatment 0.211 -0.00356 -0.1 0.194 0.00439 0.24 0.0993 0.3762 1388136 ChemDiv3_001892 COC(=O)c1c(C)oc2ccc(OCc3ccccc3C)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F23 mock treatment 0.193 -0.0216 -0.62 0.19 3.93E-4 0.02 -0.4241 -0.682 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 F24 mock treatment 0.223 0.00844 0.24 0.192 0.00239 0.13 0.2656 0.9591 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G01 compound treatment 0.2 -0.0146 -0.42 0.191 0.00139 0.08 -0.2423 -0.5678 3021681 ChemDiv3_001893 Cn1/c(=N/C(=O)c2cccc(c2)C(F)(F)F)/sc3c1ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G02 compound treatment 0.213 -0.00156 -0.05 0.199 0.00939 0.52 0.3356 0.6434 1418652 ChemDiv3_001894 COc1ccc(OCC(=O)N2c3ccccc3Sc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G03 compound treatment 0.22 0.00544 0.16 0.225 0.0354 1.96 1.4955 0.7613 1381191 ChemDiv3_001895 Nc1c(C(=O)c2ccccc2)n3ccccc3c1c4nc(cs4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G04 compound treatment 0.202 -0.0126 -0.36 0.206 0.0164 0.91 0.3853 0.3945 1522414 ChemDiv3_001896 Cc1ccc(SCc2cc(O)nc(Nc3nc4ccccc4o3)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G05 compound treatment 0.203 -0.0116 -0.33 0.194 0.00439 0.24 -0.0638 -0.1546 1650593 ChemDiv3_001897 CCCCC1CCC(CC1)C(=O)ON2C(=O)c3cccc4cccc(C2=O)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G06 compound treatment 0.198 -0.0166 -0.48 0.194 0.00439 0.24 -0.1657 -0.3093 1442367 ChemDiv3_001898 S=c1[nH]nc(c2cccnc2)n1C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G07 compound treatment 0.213 -0.00156 -0.05 0.206 0.0164 0.91 0.6095 0.6712 1200273 ChemDiv3_001899 CC1(C)CC(=O)C2=C(C1)Nc3[nH]c(=S)[nH]c(=O)c3C2c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G08 compound treatment 0.212 -0.00256 -0.07 0.211 0.0214 1.18 0.7847 0.6617 3020977 ChemDiv3_001900 Clc1ccc(cc1)C(=S)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G09 compound treatment 0.202 -0.0126 -0.36 0.195 0.00539 0.3 -0.045 -0.096 3020978 ChemDiv3_001901 CCCCn1c(nc(=S)c2CCCCc21)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G10 compound treatment 0.229 0.0144 0.42 0.216 0.0264 1.46 1.3268 0.8738 1183988 ChemDiv3_001902 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G11 compound treatment 0.196 -0.0186 -0.54 0.185 -0.00461 -0.25 -0.5586 -0.9425 3020979 ChemDiv3_001903 Nc1cc(O)nc(SCC(=O)c2cccs2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G12 compound treatment 0.185 -0.0296 -0.85 0.182 -0.00761 -0.42 -0.9001 -0.9471 1644588 ChemDiv3_001904 CCCc1c(O)nc(SCc2ccccc2)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G13 compound treatment 0.211 -0.00356 -0.1 0.21 0.0204 1.13 0.7252 0.6401 3118334 ChemDiv3_001905 C/N=C(\c1ccc(C)cc1)/n2c(=S)nc(c3ccc(C)cc3)n(C)c2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G14 compound treatment 0.196 -0.0186 -0.54 0.199 0.00939 0.52 -0.0108 -0.0145 3020980 ChemDiv3_001906 CCC(=O)NC(Nc1cccnc1Cl)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G15 compound treatment 0.25 0.0354 1.02 0.246 0.0564 3.12 2.9286 0.892 1404360 ChemDiv3_001907 Cc1sc(NC(=O)C(Cc2ccccc2)Cc3ccccc3)c(C#N)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G16 compound treatment 0.22 0.00544 0.16 0.21 0.0204 1.13 0.9087 0.7977 1312332 ChemDiv3_001908 Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G17 compound treatment 0.202 -0.0126 -0.36 0.189 -6.07E-4 -0.03 -0.2798 -0.7694 3118335 ChemDiv3_001909 COc1ccccc1C(=O)N/C(=C\c2ccccc2)/C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G18 compound treatment 0.197 -0.0176 -0.51 0.2 0.0104 0.58 0.0487 0.0635 1265569 ChemDiv3_001910 CC1(C)C(C(=O)N2CCN(CC2)c3ccc(Cl)cc3)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G19 compound treatment 0.201 -0.0136 -0.39 0.193 0.00339 0.19 -0.1437 -0.3313 1567377 ChemDiv3_001911 COc1ccc(CNC2C3CC4CC(C3)CC2C4)c(OC)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G20 compound treatment 0.207 -0.00756 -0.22 0.189 -6.07E-4 -0.03 -0.1779 -0.8066 1616500 ChemDiv3_001912 CC(C)OC(=O)CSC1=C(C#N)C(CC(=O)N1)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G21 compound treatment 0.206 -0.00856 -0.25 0.194 0.00439 0.24 -0.0026 -0.0076 1342244 ChemDiv3_001913 O=C(CN1C(=O)c2ccccc2C1=O)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G22 compound treatment 0.21 -0.00456 -0.13 0.206 0.0164 0.91 0.5484 0.5983 3020981 ChemDiv3_001914 Cc1ccc(cc1)c2nc(no2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G23 mock treatment 0.197 -0.0176 -0.51 0.188 -0.00161 -0.09 -0.4208 -0.8188 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 G24 mock treatment 0.2 -0.0146 -0.42 0.181 -0.00861 -0.48 -0.6335 -0.998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H01 compound treatment 0.221 0.00644 0.19 0.224 0.0344 1.9 1.4768 0.7724 1224823 ChemDiv3_001915 CC(Oc1ccc(Cl)c(C)c1)C(=O)Nc2sc3CCCCCCc3c2C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H02 compound treatment 0.201 -0.0136 -0.39 0.178 -0.0116 -0.64 -0.7305 -0.9717 1608454 ChemDiv3_001916 O=C1OC(Oc2cccc3cccnc23)(c4ccccc14)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H03 compound treatment 0.186 -0.0286 -0.82 0.191 0.00139 0.08 -0.5276 -0.6381 3020982 ChemDiv3_001917 CCc1n[nH]c2OC(=C(C#N)C(c12)c3cccc(OC(=O)N4CCOCC4)c3)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H04 compound treatment 0.172 -0.0426 -1.23 0.176 -0.0136 -0.75 -1.3998 -0.9725 1208340 ChemDiv3_001918 N(c1ccc2ccccc2c1)c3ncnc4[nH]ncc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H05 compound treatment 0.243 0.0284 0.82 0.247 0.0574 3.18 2.825 0.8614 3118467 ChemDiv3_001919 Clc1ccccc1OCCNC(=O)CC2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H06 compound treatment 0.196 -0.0186 -0.54 0.199 0.00939 0.52 -0.0108 -0.0145 1533326 ChemDiv3_001920 OC(=O)c1cccc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCCCC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H07 compound treatment 0.297 0.0824 2.38 0.303 0.113 6.27 6.1165 0.9117 3118468 ChemDiv3_001921 COC(=O)CN1C(=O)/C(=C\c2ccc(O)cc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H08 compound treatment 0.149 -0.0656 -1.89 0.156 -0.0336 -1.86 -2.6511 -1.0 3118469 ChemDiv3_001922 CC(C)CCOc1ccc(/C=N/c2nc3ccccc3n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H09 compound treatment 0.197 -0.0176 -0.51 0.19 3.93E-4 0.02 -0.3426 -0.6761 1416640 ChemDiv3_001923 CCOn1c(=O)c(=O)n(OC)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H10 compound treatment 0.197 -0.0176 -0.51 0.195 0.00539 0.3 -0.1469 -0.2501 3020983 ChemDiv3_001924 O=C1C(=CNCCN2CCOCC2)C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H11 compound treatment 0.203 -0.0116 -0.33 0.187 -0.00261 -0.14 -0.3377 -0.9298 3118470 ChemDiv3_001925 C(Nc1ccccc1)C2OCc3ccccc3CO2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H12 compound treatment 0.298 0.0834 2.4 0.29 0.1 5.55 5.6283 0.9298 1432963 ChemDiv3_001926 COc1ccc(cc1)c2nnc(Nc3ccc(Cl)cc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H13 compound treatment 0.191 -0.0236 -0.68 0.188 -0.00161 -0.09 -0.5431 -0.7929 3020985 ChemDiv3_001927 Oc1ccc(/C=N/CC2OCCc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H14 compound treatment 0.192 -0.0226 -0.65 0.191 0.00139 0.08 -0.4053 -0.619 1651658 ChemDiv3_001928 CS(=O)(=O)N(CC(=O)NCc1ccco1)c2ccccc2Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H15 compound treatment 0.195 -0.0196 -0.56 0.199 0.00939 0.52 -0.0312 -0.0407 3020986 ChemDiv3_001929 CC(=O)/N=C(/Nc1cc(C)cc(C)c1)\Nc2nc(C)cc(C)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H16 compound treatment 0.17 -0.0446 -1.28 0.203 0.0134 0.74 -0.3842 -0.2591 3118471 ChemDiv3_001930 CCOc1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H17 compound treatment 0.195 -0.0196 -0.56 0.195 0.00539 0.3 -0.1877 -0.2942 1104705 ChemDiv3_001931 OC(=O)c1ccc2[n+]([O-])onc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H18 compound treatment 0.195 -0.0196 -0.56 0.196 0.00639 0.35 -0.1486 -0.2232 1710057 ChemDiv3_001932 COc1ccc(OC)c2-c3nnc(c4ccc(Cl)cc4)n3C(C)(C)Cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H19 compound treatment 0.22 0.00544 0.16 0.233 0.0434 2.4 1.8085 0.7517 1559608 ChemDiv3_001933 CCOC(=O)c1c(C)sc2c3CCCCc3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H20 compound treatment 0.188 -0.0266 -0.77 0.192 0.00239 0.13 -0.4477 -0.5763 1736634 ChemDiv3_001934 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H21 compound treatment 0.196 -0.0186 -0.54 0.188 -0.00161 -0.09 -0.4412 -0.8135 1604867 ChemDiv3_001935 O=c1cc(Nc2ccccc2)cc[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H22 compound treatment 0.208 -0.00656 -0.19 0.192 0.00239 0.13 -0.0401 -0.1738 1199255 ChemDiv3_001936 CC(C)OC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccco3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H23 mock treatment 0.204 -0.0106 -0.3 0.187 -0.00261 -0.14 -0.3173 -0.9418 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 H24 mock treatment 0.2 -0.0146 -0.42 0.186 -0.00361 -0.2 -0.4379 -0.9422 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I01 compound treatment 0.209 -0.00556 -0.16 0.203 0.0134 0.74 0.4106 0.5416 3020987 ChemDiv3_001937 CCN(CC)c1ccc(cc1)C(=O)/N=c/2\sc3c(ccc4ccccc34)n2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I02 compound treatment 0.199 -0.0156 -0.45 0.197 0.00739 0.41 -0.0279 -0.046 3118472 ChemDiv3_001938 COc1ccccc1C(=O)/N=C(\N)/Nc2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I03 compound treatment 0.192 -0.0226 -0.65 0.191 0.00139 0.08 -0.4053 -0.619 1156027 ChemDiv3_001939 CC1CCN(CC(O)COc2ccc(C)cc2C)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I04 compound treatment 0.203 -0.0116 -0.33 0.193 0.00339 0.19 -0.1029 -0.269 3020988 ChemDiv3_001940 Cc1ccc(cc1)C(=O)/N=C(\N)/Nc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I05 compound treatment 0.195 -0.0196 -0.56 0.19 3.93E-4 0.02 -0.3833 -0.6793 1061384 ChemDiv3_001941 CCOC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I06 compound treatment 0.226 0.0114 0.33 0.225 0.0354 1.96 1.6178 0.8147 1323512 ChemDiv3_001942 O=C(NC(Cc1ccccc1)C(=O)OCc2cnc(o2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I07 compound treatment 0.201 -0.0136 -0.39 0.197 0.00739 0.41 0.0128 0.0227 3020989 ChemDiv3_001943 CC1(C)C/C(=N\O)/c2c(C1)nc(c3[nH]c4ccccc4c23)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I08 compound treatment 0.2 -0.0146 -0.42 0.198 0.00839 0.46 0.0316 0.0504 3020990 ChemDiv3_001944 Oc1ccc(cc1)C(=S)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I09 compound treatment 0.058 -0.157 -4.51 0.079 -0.111 -6.12 -7.5182 -0.9888 3118473 ChemDiv3_001945 CCN(CC)c1ccc(/C=N/CCc2ccccc2)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I10 compound treatment 0.196 -0.0186 -0.54 0.197 0.00739 0.41 -0.0891 -0.1323 1727202 ChemDiv3_001946 CCOC(=O)CSc1nc2CCCCc2cc1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I11 compound treatment 0.237 0.0224 0.65 0.218 0.0284 1.57 1.5681 0.923 1682537 ChemDiv3_001947 Cc1ccc(cc1)S(=O)(=O)N2N=C(CC2c3ccc(Cl)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I12 compound treatment 0.204 -0.0106 -0.3 0.201 0.0114 0.63 0.2305 0.3292 1023355 ChemDiv3_001948 O=C1NC(=S)NC(=O)C1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I13 compound treatment 0.191 -0.0236 -0.68 0.195 0.00539 0.3 -0.2692 -0.3629 3118474 ChemDiv3_001949 O/N=C(/CC1(O)C(=O)Nc2ccccc21)\c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I14 compound treatment 0.203 -0.0116 -0.33 0.198 0.00839 0.46 0.0927 0.1622 1292612 ChemDiv3_001950 CC(C)(C)NC(=O)CSc1nc2ccccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I15 compound treatment 0.234 0.0194 0.56 0.237 0.0474 2.62 2.2503 0.8392 1268842 ChemDiv3_001951 COc1ccc(CN(CCC(c2ccc3OCOc3c2)c4ccccc4OC)C(=O)c5ccco5)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I16 compound treatment 0.215 4.38E-4 0.01 0.203 0.0134 0.74 0.5329 0.719 3021034 ChemDiv3_001952 COC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I17 compound treatment 0.196 -0.0186 -0.54 0.195 0.00539 0.3 -0.1673 -0.2731 3118475 ChemDiv3_001953 COc1ccccc1C(=O)N/C(=C\c2ccccc2)/C(=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I18 compound treatment 0.209 -0.00556 -0.16 0.197 0.00739 0.41 0.1759 0.4003 1441672 ChemDiv3_001954 O=C(NC1CCCCCC1)c2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I19 compound treatment 0.173 -0.0416 -1.2 0.21 0.0204 1.13 -0.0492 -0.0299 1243149 ChemDiv3_001955 Cc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)c3csc(n3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I20 compound treatment 0.142 -0.0726 -2.09 0.233 0.0434 2.4 0.2188 0.0687 3021035 ChemDiv3_001956 Cn1cccc1/C=C/2\C(=O)NC(=S)N(C2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I21 compound treatment 0.188 -0.0266 -0.77 0.184 -0.00561 -0.31 -0.7607 -0.9209 3118476 ChemDiv3_001957 FC(F)(F)c1ccc2Sc3ccccc3N(c2c1)S(=O)(=O)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I22 compound treatment 0.209 -0.00556 -0.16 0.189 -6.07E-4 -0.03 -0.1371 -0.8371 1013814 ChemDiv3_001958 O=C(N1CN(CN(C1)C(=O)c2ccccc2)C(=O)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I23 mock treatment 0.202 -0.0126 -0.36 0.186 -0.00361 -0.2 -0.3972 -0.9606 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 I24 mock treatment 0.222 0.00744 0.21 0.189 -6.07E-4 -0.03 0.1278 0.5891 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J01 compound treatment 0.216 0.00144 0.04 0.193 0.00339 0.19 0.162 0.8429 3021036 ChemDiv3_001959 CCC(C)NC=C1C(=O)NC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J02 compound treatment 0.234 0.0194 0.56 0.23 0.0404 2.23 1.9765 0.8578 3118477 ChemDiv3_001960 CCOC(=O)C(C1CCCCC1)C(=O)Nc2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J03 compound treatment 0.225 0.0104 0.3 0.255 0.0654 3.62 2.7712 0.7633 3021037 ChemDiv3_001961 COc1ccc(cc1OC)/C(=C/c2ccc3OCOc3c2)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J04 compound treatment 0.269 0.0544 1.57 0.271 0.0814 4.5 4.2939 0.9004 1193383 ChemDiv3_001962 Cc1cccc(c1)n2ncc3c(Nc4ccc(cc4)c5ccccc5)ncnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J05 compound treatment 0.179 -0.0356 -1.03 0.181 -0.00861 -0.48 -1.0615 -0.9392 3118478 ChemDiv3_001963 CC1(C)CC(=C(C2C3=C(CC(C)(C)CC3=O)Oc4ccc(Br)cc24)C(=O)C1)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J06 compound treatment 0.2 -0.0146 -0.42 0.186 -0.00361 -0.2 -0.4379 -0.9422 1079134 ChemDiv3_001964 OC1(CC(=O)CC2(O)C(=O)Nc3ccccc32)C(=O)Nc4ccccc41 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J07 compound treatment 0.136 -0.0786 -2.26 0.171 -0.0186 -1.03 -2.3291 -0.9364 3021006 ChemDiv3_001965 COC(=O)CN1C(=O)/C(=C/c2ccc(cc2)N(C)C)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J08 compound treatment 0.194 -0.0206 -0.59 0.183 -0.00661 -0.37 -0.6776 -0.973 3021008 ChemDiv3_001966 COc1ccc(/C=N/c2nc3ccccc3n2C)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J09 compound treatment 0.195 -0.0196 -0.56 0.19 3.93E-4 0.02 -0.3833 -0.6793 3118479 ChemDiv3_001967 CC1(C)NC(=[N+]([O-])C1(C)O)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J10 compound treatment 0.182 -0.0326 -0.94 0.182 -0.00761 -0.42 -0.9613 -0.9345 3118608 ChemDiv3_001968 O=C1C(=CNCCc2c[nH]c3ccccc23)C(=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J11 compound treatment 0.198 -0.0166 -0.48 0.185 -0.00461 -0.25 -0.5178 -0.9568 3021012 ChemDiv3_001969 CCN(CC)c1nc(Cl)nc(n1)N(C)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J12 compound treatment 0.19 -0.0246 -0.71 0.189 -6.07E-4 -0.03 -0.5244 -0.7398 1214793 ChemDiv3_001970 Cc1ccccc1Nc2nnc(c3ccc(cc3)C(=O)NCCO)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J13 compound treatment 0.181 -0.0336 -0.97 0.166 -0.0236 -1.31 -1.6076 -0.9891 1120090 ChemDiv3_001971 CCc1ccc(NC2=CC(=O)CC(C2)c3ccco3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J14 compound treatment 0.175 -0.0396 -1.14 0.173 -0.0166 -0.92 -1.456 -0.9943 1659923 ChemDiv3_001972 O=C(NCc1ccccc1)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J15 compound treatment 0.183 -0.0316 -0.91 0.176 -0.0136 -0.75 -1.1756 -0.9956 1418748 ChemDiv3_001973 CC(=O)NC(c1ccccc1)c2ccc3cccnc3c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J16 compound treatment 0.239 0.0244 0.7 0.246 0.0564 3.12 2.7044 0.8455 1553968 ChemDiv3_001974 COc1cc(OC)cc(c1)C(=O)Nc2cccc3nsnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J17 compound treatment 0.244 0.0294 0.85 0.248 0.0584 3.23 2.8845 0.8635 1597222 ChemDiv3_001975 CN(C)c1ccc(cc1)C(=S)N2CCN(CC2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J18 compound treatment 0.193 -0.0216 -0.62 0.19 3.93E-4 0.02 -0.4241 -0.682 1631516 ChemDiv3_001976 COC(=O)Cn1c(SCc2ccccc2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J19 compound treatment 0.258 0.0434 1.25 0.276 0.0864 4.78 4.2653 0.8632 1261544 ChemDiv3_001977 CCn1c2C(=O)CCCc2c3cc(ccc13)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J20 compound treatment 0.195 -0.0196 -0.56 0.185 -0.00461 -0.25 -0.5789 -0.9356 1370635 ChemDiv3_001978 O=C(Oc1ccc2cc(c3nc4ccccc4s3)c(=O)oc2c1)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J21 compound treatment 0.273 0.0584 1.68 0.251 0.0614 3.4 3.5929 0.9476 1921265 ChemDiv3_001979 CC(=O)n1c(C)c(c2ccccc2)c3cc(Cl)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J22 compound treatment 0.236 0.0214 0.62 0.228 0.0384 2.12 1.939 0.8765 1050374 ChemDiv3_001980 O=C1NC(=S)NC(=O)C1=Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J23 mock treatment 0.204 -0.0106 -0.3 0.184 -0.00561 -0.31 -0.4346 -1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 J24 mock treatment 0.216 0.00144 0.04 0.19 3.93E-4 0.02 0.0447 0.9547 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K01 compound treatment 0.266 0.0514 1.48 0.246 0.0564 3.12 3.2546 0.9421 1285843 ChemDiv3_001981 COC(=O)c1sc2ccccc2c1NC(=O)c3ccc(cc3)S(=O)(=O)N(C)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K02 compound treatment 0.223 0.00844 0.24 0.214 0.0244 1.35 1.1263 0.8213 1506924 ChemDiv3_001982 COc1ccc(OCC(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K03 compound treatment 0.194 -0.0206 -0.59 0.187 -0.00261 -0.14 -0.5211 -0.8543 1117809 ChemDiv3_001983 CC1CCCC(C)N1CC(O)COc2ccc(C)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K04 compound treatment 0.277 0.0624 1.8 0.285 0.0954 5.28 5.0047 0.8975 3118609 ChemDiv3_001984 COc1ccc(/C=C/C(=O)N2c3ccccc3Sc4ccccc24)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K05 compound treatment 0.198 -0.0166 -0.48 0.192 0.00239 0.13 -0.2439 -0.4924 1720319 ChemDiv3_001985 CCOC(=O)N1CCN(CC(O)COc2c(OC)cccc2OC)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K06 compound treatment 0.246 0.0314 0.91 0.25 0.0604 3.34 3.0035 0.8675 1677632 ChemDiv3_001986 O=C(Oc1ccc(cc1)C(=S)N2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K07 compound treatment 0.184 -0.0306 -0.88 0.181 -0.00861 -0.48 -0.9596 -0.9583 1191436 ChemDiv3_001987 O=C(CCN1C(=O)c2ccccc2C1=O)N(C3CCCCC3)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K08 compound treatment 0.237 0.0224 0.65 0.221 0.0314 1.74 1.6855 0.9094 3021061 ChemDiv3_001988 O=C(Oc1ccccc1)c2ccc(=O)oc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K09 compound treatment 0.245 0.0304 0.88 0.238 0.0484 2.68 2.5137 0.8921 1177858 ChemDiv3_001989 O=S(=O)(N(Cc1ccccc1)Cc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K10 compound treatment 0.199 -0.0156 -0.45 0.196 0.00639 0.35 -0.0671 -0.1174 1319852 ChemDiv3_001990 CCC(=O)Nc1cc2c(C)cc(=O)oc2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K11 compound treatment 0.197 -0.0176 -0.51 0.188 -0.00161 -0.09 -0.4208 -0.8188 1184848 ChemDiv3_001991 Cc1ccc(cc1)S(=O)(=O)NCCC(=O)N2CCOCCOCCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K12 compound treatment 0.236 0.0214 0.62 0.239 0.0494 2.73 2.3694 0.8456 1733832 ChemDiv3_001992 CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc3c(c2)oc4ccccc43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K13 compound treatment 0.213 -0.00156 -0.05 0.204 0.0144 0.8 0.5313 0.6661 3021100 ChemDiv3_001993 C1CC(SC(C1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K14 compound treatment 0.181 -0.0336 -0.97 0.322 0.132 7.33 4.4957 0.6084 3118610 ChemDiv3_001994 Cc1ccccc1N2C(=O)NC(=O)/C(=C\C=C\c3ccco3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K15 compound treatment 0.199 -0.0156 -0.45 0.187 -0.00261 -0.14 -0.4192 -0.8896 1633163 ChemDiv3_001995 O=C(NN1C(=O)C2C3CC(C=C3)C2C1=O)c4ccncc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K16 compound treatment 0.127 -0.0876 -2.52 0.147 -0.0426 -2.36 -3.4515 -0.9994 1547041 ChemDiv3_001996 OC(=O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K17 compound treatment 0.166 -0.0486 -1.4 0.17 -0.0196 -1.08 -1.7568 -0.9921 1254558 ChemDiv3_001997 CCn1c2ccccc2c3cc(CN4CCN(CC4)C(=O)c5c(OC)cccc5OC)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K18 compound treatment 0.205 -0.00956 -0.28 0.223 0.0334 1.85 1.1116 0.595 3021103 ChemDiv3_001998 N#Cc1ccc(CSc2nc3ccccc3s2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K19 compound treatment 0.175 -0.0396 -1.14 0.206 0.0164 0.91 -0.165 -0.1132 1375332 ChemDiv3_001999 COc1ccccc1C(=O)Nc2cccc(c2)c3csc(n3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K20 compound treatment 0.214 -5.62E-4 -0.02 0.202 0.0124 0.69 0.4734 0.6902 3118611 ChemDiv3_002000 O=C/1NC(=S)N(C(=O)\C1=C\C=C\c2ccco2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K21 compound treatment 0.188 -0.0266 -0.77 0.189 -6.07E-4 -0.03 -0.5651 -0.7374 1417257 ChemDiv3_002001 O=C(CSc1nc2ccccc2s1)n3c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K22 compound treatment 0.218 0.00344 0.1 0.209 0.0194 1.07 0.8288 0.7691 1162359 ChemDiv3_002002 CC(=O)Nc1cccc(Oc2ccc3C(=O)N(C(=O)c3c2)c4cccc(Cl)c4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K23 mock treatment 0.196 -0.0186 -0.54 0.18 -0.00961 -0.53 -0.7542 -1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 K24 mock treatment 0.212 -0.00256 -0.07 0.197 0.00739 0.41 0.237 0.5702 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L01 compound treatment 0.217 0.00244 0.07 0.196 0.00639 0.35 0.2998 0.8313 3118612 ChemDiv3_002003 Cc1ccccc1N2C(=O)NC(=O)/C(=C\Nc3nccs3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L02 compound treatment 0.213 -0.00156 -0.05 0.2 0.0104 0.58 0.3748 0.6497 3021107 ChemDiv3_002004 CCOC(=O)C(C1CCCCC1)C(=O)Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L03 compound treatment 0.214 -5.62E-4 -0.02 0.21 0.0204 1.13 0.7864 0.6969 3118613 ChemDiv3_002005 Cc1cc(nc(SCC(=O)NCc2cccc(c2)C(F)(F)F)n1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L04 compound treatment 0.23 0.0154 0.44 0.237 0.0474 2.62 2.1688 0.8154 1175222 ChemDiv3_002006 C(c1ccccc1)n2ncc3c(Nc4ccc5ccccc5c4)ncnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L05 compound treatment 0.155 -0.0596 -1.72 0.159 -0.0306 -1.69 -2.4114 -1.0 1331687 ChemDiv3_002007 CC1(C)CC(=O)C2=C(C1)c3c(NC2C4CCC=CC4)ccc5ncccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L06 compound treatment 0.179 -0.0356 -1.03 0.177 -0.0126 -0.7 -1.218 -0.9824 1043898 ChemDiv3_002008 CN(C)Cc1ccc(O)c(CN(C)C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L07 compound treatment 0.223 0.00844 0.24 0.212 0.0224 1.24 1.0481 0.8301 3118614 ChemDiv3_002009 COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L08 compound treatment 0.274 0.0594 1.71 0.284 0.0944 5.22 4.9044 0.8923 3021145 ChemDiv3_002010 CN(C)c1ccc(/C=N/c2nc3ccccc3n2Cc4ccc(Cl)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L09 compound treatment 0.203 -0.0116 -0.33 0.195 0.00539 0.3 -0.0247 -0.0551 3118615 ChemDiv3_002011 CC12CCCCC2(O)[N+](=C(N1)C(=O)c3ccccc3)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L10 compound treatment 0.163 -0.0516 -1.49 0.192 0.00239 0.13 -0.9573 -0.6416 3021148 ChemDiv3_002012 Cc1ccsc1/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L11 compound treatment 0.196 -0.0186 -0.54 0.193 0.00339 0.19 -0.2456 -0.4331 1334871 ChemDiv3_002013 CCOC(=O)CSc1nc(NC#N)nc(n1)N(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L12 compound treatment 0.201 -0.0136 -0.39 0.195 0.00539 0.3 -0.0654 -0.133 1265403 ChemDiv3_002014 COc1ccc(cc1OC)C(=O)c2nc3ccccc3n2C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L13 compound treatment 0.2 -0.0146 -0.42 0.207 0.0174 0.96 0.3837 0.3655 1205179 ChemDiv3_002015 O=C1CC(CC(=C1)NCCc2ccccc2)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L14 compound treatment 0.235 0.0204 0.59 0.249 0.0594 3.29 2.7402 0.8208 3021152 ChemDiv3_002016 O=C1OC(OC(=O)C1=C/C=C/c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L15 compound treatment 0.198 -0.0166 -0.48 0.191 0.00139 0.08 -0.2831 -0.5854 1493360 ChemDiv3_002017 CCC(=O)NC(c1ccco1)c2c(OC(=O)C)ccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L16 compound treatment 0.258 0.0434 1.25 0.265 0.0754 4.17 3.835 0.8805 1179677 ChemDiv3_002018 CC(C)(C)c1ccc(OCC(=O)Nc2cccc3nsnc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L17 compound treatment 0.251 0.0364 1.05 0.286 0.0964 5.33 4.5139 0.8304 3118616 ChemDiv3_002019 COc1ccccc1OCCn2cc(/C=C\3/SC(=S)NC3=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L18 compound treatment 0.2 -0.0146 -0.42 0.193 0.00339 0.19 -0.1641 -0.3568 1728260 ChemDiv3_002020 O=C1c2ccccc2-c3nc(cc4cccc1c34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L19 compound treatment 0.191 -0.0236 -0.68 0.192 0.00239 0.13 -0.3866 -0.5587 1780366 ChemDiv3_002021 CCOC(=O)CCn1cc(F)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L20 compound treatment 0.192 -0.0226 -0.65 0.19 3.93E-4 0.02 -0.4445 -0.6831 1567440 ChemDiv3_002022 CCOC(=O)COc1cc2oc(C)c(c3nc4ccccc4s3)c(=O)c2cc1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L21 compound treatment 0.202 -0.0126 -0.36 0.197 0.00739 0.41 0.0332 0.0608 1579324 ChemDiv3_002023 COC(=O)c1c(N)c(C#N)c2CCCn12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L22 compound treatment 0.192 -0.0226 -0.65 0.194 0.00439 0.24 -0.288 -0.4148 3118756 ChemDiv3_002024 Cc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L23 mock treatment 0.202 -0.0126 -0.36 0.186 -0.00361 -0.2 -0.3972 -0.9606 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 L24 mock treatment 0.215 4.38E-4 0.01 0.186 -0.00361 -0.2 -0.1322 -0.6611 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M01 compound treatment 0.208 -0.00656 -0.19 0.207 0.0174 0.96 0.5467 0.5575 1553903 ChemDiv3_002025 COC(=O)c1ccc(cc1)C(=O)NC(=S)Nc2nc3CCCCc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M02 compound treatment 0.199 -0.0156 -0.45 0.187 -0.00261 -0.14 -0.4192 -0.8896 1287477 ChemDiv3_002026 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2c3ccccc3CCc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M03 compound treatment 0.192 -0.0226 -0.65 0.187 -0.00261 -0.14 -0.5618 -0.8435 1572495 ChemDiv3_002027 Cc1cc(OCC(O)CNC(C)(C)C)ccc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M04 compound treatment 0.198 -0.0166 -0.48 0.2 0.0104 0.58 0.0691 0.0924 3021223 ChemDiv3_002028 Cc1ccc(SCc2cc(O)nc(Nc3nc(C)c4ccccc4n3)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M05 compound treatment 0.198 -0.0166 -0.48 0.19 3.93E-4 0.02 -0.3222 -0.6742 3118757 ChemDiv3_002029 CCN(CC)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M06 compound treatment 0.213 -0.00156 -0.05 0.199 0.00939 0.52 0.3356 0.6434 1719295 ChemDiv3_002030 O=C(Oc1ccccc1C(=S)N2CCOCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M07 compound treatment 0.205 -0.00956 -0.28 0.212 0.0224 1.24 0.6812 0.5367 1588037 ChemDiv3_002031 COc1ccc(cc1)n2c(SCC(=O)c3ccc(Cl)cc3)nc4ccccc4c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M08 compound treatment 0.24 0.0254 0.73 0.222 0.0324 1.79 1.7858 0.9222 1217270 ChemDiv3_002032 CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M09 compound treatment 0.183 -0.0316 -0.91 0.176 -0.0136 -0.75 -1.1756 -0.9956 1402210 ChemDiv3_002033 COc1ccc(cc1)c2cc3ccccc3n2CC(O)CN(CC=C)CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M10 compound treatment 0.201 -0.0136 -0.39 0.189 -6.07E-4 -0.03 -0.3002 -0.7651 1306235 ChemDiv3_002034 CC(=O)Nc1cc2nc(N)sc2cc1NC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M11 compound treatment 0.19 -0.0246 -0.71 0.188 -0.00161 -0.09 -0.5635 -0.7897 3118758 ChemDiv3_002035 COc1ccc(/C=N/c2nc3ccccc3n2CCN4CCCCC4)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M12 compound treatment 0.203 -0.0116 -0.33 0.198 0.00839 0.46 0.0927 0.1622 3021285 ChemDiv3_002036 CCOC(=O)c1sc(c(C#N)c1C)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M13 compound treatment 0.206 -0.00856 -0.25 0.2 0.0104 0.58 0.2321 0.3709 1367535 ChemDiv3_002037 Brc1ccc(cc1)C(=O)NCC2OCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M14 compound treatment 0.244 0.0294 0.85 0.301 0.111 6.16 4.9581 0.7969 3118759 ChemDiv3_002038 CN1C(=O)NC(=O)/C(=C\C=C\c2ccco2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M15 compound treatment 0.196 -0.0186 -0.54 0.197 0.00739 0.41 -0.0891 -0.1323 1234318 ChemDiv3_002039 CCOC(=O)c1c(NC(=S)NCC=C)sc2CCCCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M16 compound treatment 0.192 -0.0226 -0.65 0.194 0.00439 0.24 -0.288 -0.4148 1416446 ChemDiv3_002040 O=C1C2C3CC(C=C3)C2C(=O)N1CN4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M17 compound treatment 0.19 -0.0246 -0.71 0.19 3.93E-4 0.02 -0.4852 -0.6851 1311577 ChemDiv3_002041 O=C(N1CCN(Cc2ccc3OCOc3c2)CC1)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M18 compound treatment 0.191 -0.0236 -0.68 0.184 -0.00561 -0.31 -0.6996 -0.937 3118760 ChemDiv3_002042 COC(=O)/C(=C/c1c[nH]c2ccccc12)/NC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M19 compound treatment 0.172 -0.0426 -1.23 0.174 -0.0156 -0.86 -1.4781 -0.9852 1397577 ChemDiv3_002043 Nc1c(nc2ccccn12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M20 compound treatment 0.216 0.00144 0.04 0.214 0.0244 1.35 0.9836 0.7285 3021354 ChemDiv3_002044 CCN1C(=O)/C(=C/C=C/c2ccco2)/C(=O)NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M21 compound treatment 0.196 -0.0186 -0.54 0.181 -0.00861 -0.48 -0.7151 -0.9983 1484277 ChemDiv3_002045 O=C(C1CC1)N2c3ccccc3CCc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M22 compound treatment 0.217 0.00244 0.07 0.207 0.0174 0.96 0.7302 0.7567 3118761 ChemDiv3_002046 Cc1cccc2c1nc3s/c(=C/c4c[nH]nc4c5ccccc5)/c(=O)n32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M23 mock treatment 0.194 -0.0206 -0.59 0.187 -0.00261 -0.14 -0.5211 -0.8543 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 M24 mock treatment 0.237 0.0224 0.65 0.203 0.0134 0.74 0.9813 0.9977 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N01 compound treatment 0.204 -0.0106 -0.3 0.202 0.0124 0.69 0.2696 0.3593 3021358 ChemDiv3_002047 Fc1ccccc1N2C(=O)NC(=O)/C(=C\NCCC3=CCCCC3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N02 compound treatment 0.206 -0.00856 -0.25 0.185 -0.00461 -0.25 -0.3548 -0.9999 1546469 ChemDiv3_002048 OC(=O)c1ccccc1C(=O)OCCN2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N03 compound treatment 0.201 -0.0136 -0.39 0.204 0.0144 0.8 0.2867 0.3232 3021361 ChemDiv3_002049 Cn1cnnc1SCC(=O)NCc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N04 compound treatment 0.175 -0.0396 -1.14 0.183 -0.00661 -0.37 -1.0648 -0.8892 1201390 ChemDiv3_002050 CC1C(NC(C(C)C1=O)c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N05 compound treatment 0.206 -0.00856 -0.25 0.19 3.93E-4 0.02 -0.1591 -0.6423 1193866 ChemDiv3_002051 OC(=O)c1c2CCCCc2nc3ccc(Br)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N06 compound treatment 0.194 -0.0206 -0.59 0.176 -0.0136 -0.75 -0.9514 -0.993 3118762 ChemDiv3_002052 CC(=O)OC1CCC2C3CCc4cc(OC(=O)C)c(Br)cc4C3CCC12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N07 compound treatment 0.204 -0.0106 -0.3 0.193 0.00339 0.19 -0.0825 -0.2307 1701950 ChemDiv3_002053 Fc1ccc(cc1)N2CCN(CC2)C(=O)Cc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N08 compound treatment 0.218 0.00344 0.1 0.209 0.0194 1.07 0.8288 0.7691 3118763 ChemDiv3_002054 Cn1c(/N=C/c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N09 compound treatment 0.201 -0.0136 -0.39 0.199 0.00939 0.52 0.0911 0.14 3118764 ChemDiv3_002055 Cc1ccc(cc1)C2OCC3(CO2)COC(OC3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N10 compound treatment 0.248 0.0334 0.96 0.236 0.0464 2.57 2.4966 0.9105 3021365 ChemDiv3_002056 Cc1ccc(cc1)S(=O)(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N11 compound treatment 0.24 0.0254 0.73 0.231 0.0414 2.29 2.1379 0.889 1540197 ChemDiv3_002057 COc1ccc2oc(C)c(C(=O)CSc3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N12 compound treatment 0.19 -0.0246 -0.71 0.193 0.00339 0.19 -0.3679 -0.5022 1543540 ChemDiv3_002058 CCCn1c(nc2ccccc12)C(O)c3ccc(cc3)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N13 compound treatment 0.197 -0.0176 -0.51 0.195 0.00539 0.3 -0.1469 -0.2501 3118765 ChemDiv3_002059 CC(=O)/N=C(\N)/Nc1nc2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N14 compound treatment 0.189 -0.0256 -0.74 0.201 0.0114 0.63 -0.0752 -0.0776 3021368 ChemDiv3_002060 O=C1OC(OC(=O)C1=Cc2cccs2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N15 compound treatment 0.231 0.0164 0.47 0.214 0.0244 1.35 1.2894 0.9014 1445360 ChemDiv3_002061 CN1c2ccccc2C(C)(C)C31Cc4cc(NS(=O)(=O)c5ccc(Cl)cc5)ccc4O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N16 compound treatment 0.192 -0.0226 -0.65 0.188 -0.00161 -0.09 -0.5227 -0.7964 3021615 ChemDiv3_002062 COc1cc2CC(C)(C)N/C(=N\N)/c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N17 compound treatment 0.199 -0.0156 -0.45 0.202 0.0124 0.69 0.1677 0.2046 3118766 ChemDiv3_002063 COc1ccccc1OCCn2cc(/C=C\3/SC(=S)N(CC=C)C3=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N18 compound treatment 0.208 -0.00656 -0.19 0.208 0.0184 1.02 0.5859 0.566 1141689 ChemDiv3_002064 Nc1ccc2nc(NC(=O)C3(CC4CC5CC(C4)C3)C5)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N19 compound treatment 0.193 -0.0216 -0.62 0.187 -0.00261 -0.14 -0.5415 -0.8487 3021663 ChemDiv3_002065 COc1ccc(/N=C/2\CCCc3ccccc3N2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N20 compound treatment 0.215 4.38E-4 0.01 0.204 0.0144 0.8 0.572 0.7182 1293367 ChemDiv3_002066 COC(=O)c1c(C)oc2ccc(OC(=O)c3ccc(OC)cc3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N21 compound treatment 0.197 -0.0176 -0.51 0.186 -0.00361 -0.2 -0.4991 -0.9172 1917815 ChemDiv3_002067 Clc1ccc(CSc2cn3CCCc3n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N22 compound treatment 0.208 -0.00656 -0.19 0.19 3.93E-4 0.02 -0.1184 -0.6218 3021666 ChemDiv3_002068 CC(C)c1ccc(C=C2C(=O)NC(=O)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N23 mock treatment 0.193 -0.0216 -0.62 0.194 0.00439 0.24 -0.2676 -0.401 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 N24 mock treatment 0.224 0.00944 0.27 0.186 -0.00361 -0.2 0.0512 0.1518 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O01 compound treatment 0.245 0.0304 0.88 0.241 0.0514 2.84 2.631 0.8841 3118767 ChemDiv3_002069 COc1cccc2s/c(=N/C(=O)c3ccccc3)/n(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O02 compound treatment 0.243 0.0284 0.82 0.205 0.0154 0.85 1.1818 0.9998 1397032 ChemDiv3_002070 Oc1cc(O)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O03 compound treatment 0.217 0.00244 0.07 0.191 0.00139 0.08 0.1042 0.9989 3118768 ChemDiv3_002071 COc1cc(/C=C/C(=O)O)cc(c1OC)S(=O)(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O04 compound treatment 0.205 -0.00956 -0.28 0.185 -0.00461 -0.25 -0.3751 -0.9992 3021669 ChemDiv3_002072 O=C(/N=c/1\[nH]c(=O)c2ccccc2s1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O05 compound treatment 0.197 -0.0176 -0.51 0.196 0.00639 0.35 -0.1078 -0.1746 3118769 ChemDiv3_002073 CN(C)/C(=N/S(=O)(=O)c1cc(C)ccc1C)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O06 compound treatment 0.214 -5.62E-4 -0.02 0.203 0.0134 0.74 0.5125 0.6915 3021673 ChemDiv3_002074 COc1ccc(cc1)C(=S)N2CCC(C)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O07 compound treatment 0.212 -0.00256 -0.07 0.195 0.00539 0.3 0.1588 0.5165 3118916 ChemDiv3_002075 Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N2CCC(CC2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O08 compound treatment 0.213 -0.00156 -0.05 0.209 0.0194 1.07 0.7269 0.6768 3118917 ChemDiv3_002076 O=C/1N(C2=C(CCCC2)C(=O)\C1=C\Nc3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O09 compound treatment 0.209 -0.00556 -0.16 0.192 0.00239 0.13 -0.0197 -0.095 1215882 ChemDiv3_002077 NNC(=O)CCn1c(c(c2ccccc2)c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O10 compound treatment 0.227 0.0124 0.36 0.194 0.00439 0.24 0.4254 0.9821 1725909 ChemDiv3_002078 CC(=O)Nc1cc(NC(=O)C)c2nc(N)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O11 compound treatment 0.203 -0.0116 -0.33 0.192 0.00239 0.13 -0.142 -0.3961 3020973 ChemDiv3_002079 COc1cc(cc(OC)c1OC)C(=O)NN2CCN(C)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O12 compound treatment 0.253 0.0384 1.11 0.271 0.0814 4.5 3.9678 0.8556 1397238 ChemDiv3_002080 COc1cccc(c1)c2nc([nH]c2c3cccc(OC)c3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O13 compound treatment 0.199 -0.0156 -0.45 0.195 0.00539 0.3 -0.1062 -0.1971 1464925 ChemDiv3_002081 Cc1ccc(cc1)S(=O)(=O)NCC2OCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O14 compound treatment 0.19 -0.0246 -0.71 0.187 -0.00261 -0.14 -0.6026 -0.834 1524063 ChemDiv3_002082 CC1(C)CC(=O)C2=C(C1)Oc3ccccc3C2CC(=O)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O15 compound treatment 0.189 -0.0256 -0.74 0.181 -0.00861 -0.48 -0.8577 -0.9777 1607555 ChemDiv3_002083 CC(C)Oc1ccc(Cc2c(O)nc(SCc3ccccc3)nc2O)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O16 compound treatment 0.196 -0.0186 -0.54 0.196 0.00639 0.35 -0.1282 -0.1999 1471552 ChemDiv3_002084 Oc1ccc(NCN2C(=O)C3C4CC(C=C4)C3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O17 compound treatment 0.207 -0.00756 -0.22 0.191 0.00139 0.08 -0.0996 -0.431 1326920 ChemDiv3_002085 Brc1ccccc1CN2CCN(CC2)C(=O)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O18 compound treatment 0.215 4.38E-4 0.01 0.19 3.93E-4 0.02 0.0243 0.9665 3021020 ChemDiv3_002086 Nc1ccc2oc(=O)c(cc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O19 compound treatment 0.21 -0.00456 -0.13 0.182 -0.00761 -0.42 -0.3906 -0.8858 1185960 ChemDiv3_002087 CCCCc1nn2c(=O)cc(O)nc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O20 compound treatment 0.174 -0.0406 -1.17 0.18 -0.00961 -0.53 -1.2026 -0.9364 1185069 ChemDiv3_002088 CSc1ccc(cc1)C2Nc3ccccc3C(=O)N2c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O21 compound treatment 0.173 -0.0416 -1.2 0.163 -0.0266 -1.47 -1.888 -0.9948 3021024 ChemDiv3_002089 COc1ccc2c(C)nc(NC(=N)/N=C(\C)/c3ccccc3C(=O)O)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O22 compound treatment 0.207 -0.00756 -0.22 0.199 0.00939 0.52 0.2134 0.3786 3442330 ChemDiv3_002090 O=C1C2CC=CCC2C(=O)N1CNc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O23 mock treatment 0.21 -0.00456 -0.13 0.184 -0.00561 -0.31 -0.3124 -0.927 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 O24 mock treatment 0.237 0.0224 0.65 0.216 0.0264 1.46 1.4899 0.9329 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P01 compound treatment 0.249 0.0344 0.99 0.255 0.0654 3.62 3.2603 0.869 3118918 ChemDiv3_002091 CCN(CC)CCN/C=C/1\C(=O)NC(=O)N(C1=O)c2ccccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P02 compound treatment 0.236 0.0214 0.62 0.23 0.0404 2.23 2.0172 0.87 1679160 ChemDiv3_002092 CCOC(=O)C(C1CCCCC1)C(=O)Nc2ccc(cc2)N(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P03 compound treatment 0.297 0.0824 2.38 0.265 0.0754 4.17 4.6298 0.9644 3118919 ChemDiv3_002093 Fc1ccc(CN2C(=O)c3cccc4cccc2c34)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P04 compound treatment 0.169 -0.0456 -1.31 0.168 -0.0216 -1.2 -1.774 -0.9989 3021032 ChemDiv3_002094 CCN(CC)CCSc1nc2ccccc2c(=S)n1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P05 compound treatment 0.254 0.0394 1.14 0.229 0.0394 2.18 2.345 0.9539 3118920 ChemDiv3_002095 Brc1cccc(/C=C/2\SC(=S)N(CC(=O)NCCc3ccccc3)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P06 compound treatment 0.258 0.0434 1.25 0.266 0.0764 4.23 3.8741 0.8788 3118921 ChemDiv3_002096 Oc1ccccc1c2nc(no2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P07 compound treatment 0.293 0.0784 2.26 0.312 0.122 6.77 6.3871 0.8946 1122737 ChemDiv3_002097 C(c1ccccc1)n2c-3c(CCc4nonc43)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P08 compound treatment 0.236 0.0214 0.62 0.216 0.0264 1.46 1.4695 0.9268 3118922 ChemDiv3_002098 CCOc1ccc2n(C)c(S)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P09 compound treatment 0.23 0.0154 0.44 0.22 0.0304 1.68 1.5037 0.8645 1696348 ChemDiv3_002099 Ic1cn(Cc2ccccc2)c(=O)n(Cc3ccccc3)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P10 compound treatment 0.218 0.00344 0.1 0.206 0.0164 0.91 0.7114 0.7797 3021064 ChemDiv3_002100 C=CCN1C(=O)/C(=C/2\SC(=NC2=O)N3CCCCC3)/c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P11 compound treatment 0.209 -0.00556 -0.16 0.226 0.0364 2.01 1.3105 0.6488 1341945 ChemDiv3_002101 CC(=O)Oc1ccc(cc1)C(=O)N(C(=O)c2ccc(OC(=O)C)cc2)c3cc(C)ccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P12 compound treatment 0.228 0.0134 0.39 0.22 0.0304 1.68 1.463 0.8478 1706099 ChemDiv3_002102 Brc1ccc(CNc2ccc3n(cnc3c2)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P13 compound treatment 0.233 0.0184 0.53 0.231 0.0414 2.29 1.9952 0.8486 3118923 ChemDiv3_002103 Cc1ccc(cc1)C(=O)/N=C(\N)/Nc2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P14 compound treatment 0.252 0.0374 1.08 0.231 0.0414 2.29 2.3825 0.941 3118924 ChemDiv3_002104 Brc1cccc(c1)c2ccc(C=C3C(=O)OC(OC3=O)c4ccccc4)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P15 compound treatment 0.094 -0.121 -3.47 0.087 -0.103 -5.68 -6.4715 -0.9722 1477399 ChemDiv3_002105 Oc1ccc(NS(=O)(=O)c2ccccc2)cc1Sc3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P16 compound treatment 0.223 0.00844 0.24 0.208 0.0184 1.02 0.8916 0.8521 3118925 ChemDiv3_002106 CCOC(=O)/C(=N\O)/C1=NC2(CCCC2)Cc3cc(OC)c(OC)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P17 compound treatment 0.272 0.0574 1.66 0.258 0.0684 3.78 3.8464 0.9312 3021069 ChemDiv3_002107 Fc1ccccc1CNn2c(nc3ccccc3c2=O)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P18 compound treatment 0.231 0.0164 0.47 0.214 0.0244 1.35 1.2894 0.9014 1607792 ChemDiv3_002108 Cc1nc2ccccc2c(=O)n1NCc3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P19 compound treatment 0.213 -0.00156 -0.05 0.198 0.00839 0.46 0.2965 0.6355 3021070 ChemDiv3_002109 COc1ccc(CC/N=C\2/CCc3ccccc3N2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P20 compound treatment 0.214 -5.62E-4 -0.02 0.202 0.0124 0.69 0.4734 0.6902 1449139 ChemDiv3_002110 CCC1CCCCN1Cc2c(O)ccc3cc(c4nc5ccccc5[nH]4)c(=O)oc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P21 compound treatment 0.243 0.0284 0.82 0.209 0.0194 1.07 1.3383 0.9912 3118926 ChemDiv3_002111 FC(F)(F)c1cccc(CNC=C2C(=O)CC(CC2=O)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P22 compound treatment 0.236 0.0214 0.62 0.215 0.0254 1.4 1.4304 0.9319 1566538 ChemDiv3_002112 Cc1c(C)c2ccccc2n1CC(O)CNC3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P23 mock treatment 0.252 0.0374 1.08 0.24 0.0504 2.79 2.7346 0.9147 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2006 P24 mock treatment 0.251 0.0364 1.05 0.257 0.0674 3.73 3.3793 0.8723 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A01 compound treatment 0.229 0.0341 0.98 0.228 0.0328 1.81 1.9781 0.9585 3118927 ChemDiv3_002113 OC(=O)/C=C/c1ccc(cc1)N2C(=O)CC(Cc3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A02 compound treatment 0.259 0.0641 1.85 0.258 0.0628 3.47 3.7633 0.9563 3021074 ChemDiv3_002114 CN1C(=O)C(=Cc2ccccc2OCc3ccccc3)C(=O)N(C)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A03 compound treatment 0.221 0.0261 0.75 0.21 0.0148 0.82 1.1108 0.9991 1510568 ChemDiv3_002115 OCCN(CCO)S(=O)(=O)c1ccc2NC(=O)c3cccc1c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A04 compound treatment 0.278 0.0831 2.39 0.25 0.0548 3.03 3.8375 0.9932 1149803 ChemDiv3_002116 COc1cccc(c1)C(CC(=O)Nc2sc3CCCCc3c2C#N)NC(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A05 compound treatment 0.256 0.0611 1.76 0.258 0.0628 3.47 3.7021 0.9504 1377802 ChemDiv3_002117 Clc1ccc2n(CCN(Cc3ccccc3)Cc4ccccc4)c5C(=O)CCCc5c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A06 compound treatment 0.185 -0.00991 -0.29 0.179 -0.0162 -0.9 -0.8357 -0.8884 1433002 ChemDiv3_002118 OC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A07 compound treatment 0.221 0.0261 0.75 0.217 0.0218 1.21 1.3847 0.9742 1633409 ChemDiv3_002119 Cc1ccc2nc(oc2c1)c3cccc(NC(=O)C4CCCCC4)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A08 compound treatment 0.232 0.0371 1.07 0.2 0.0048 0.27 0.9438 0.8567 1233960 ChemDiv3_002120 CC1=C(C(C2=C(CCCC2=O)N1)c3ccsc3)C(=O)Nc4cccc(C)n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A09 compound treatment 0.208 0.0131 0.38 0.204 0.0088 0.49 0.6112 0.9921 1227263 ChemDiv3_002121 Cc1cc2nn(nc2cc1NC(=O)c3ccco3)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A10 compound treatment 0.281 0.0861 2.48 0.28 0.0848 4.69 5.0724 0.9557 3021113 ChemDiv3_002122 Cc1ccccc1C(=O)Nc2cccc(NC(=O)c3ccc(o3)c4ccc(Cl)cc4Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A11 compound treatment 0.226 0.0311 0.9 0.211 0.0158 0.87 1.2519 0.9999 1332760 ChemDiv3_002123 CCC(C)C1NC(=S)N(C2CCCCC2)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A12 compound treatment 0.243 0.0481 1.39 0.243 0.0478 2.64 2.8503 0.9546 3021114 ChemDiv3_002124 COc1ccc(/C=C/2\SC(=N)N(C2=O)c3ccc(OC)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A13 compound treatment 0.129 -0.0659 -1.9 0.136 -0.0592 -3.28 -3.6594 -0.9664 1163749 ChemDiv3_002125 CCOC(=O)c1ccc(Nc2c(cnc3ccccc23)C(=O)OCC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A14 compound treatment 0.203 0.00809 0.23 0.223 0.0278 1.54 1.2526 0.8051 1674789 ChemDiv3_002126 CNC(=S)N1N=C(CC1c2cc3ccc(C)cc3nc2Cl)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A15 compound treatment 0.163 -0.0319 -0.92 0.174 -0.0212 -1.17 -1.4797 -0.9927 1554243 ChemDiv3_002127 Nc1c2CCN(C3CCCCC3)c2nc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A16 compound treatment 0.166 -0.0289 -0.83 0.163 -0.0322 -1.78 -1.8489 -0.9401 1450773 ChemDiv3_002128 COc1ccc(Nc2cc(C)nc(n2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A17 compound treatment 0.206 0.0111 0.32 0.197 0.0018 0.1 0.2965 0.8854 3119066 ChemDiv3_002129 CCC(CC)C(=O)N1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A18 compound treatment 0.26 0.0651 1.88 0.289 0.0938 5.19 4.9965 0.9054 3021118 ChemDiv3_002130 CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c3cccs3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A19 compound treatment 0.237 0.0421 1.21 0.268 0.0728 4.03 3.7061 0.881 3119067 ChemDiv3_002131 CCc1cccc(C)c1n2c(C)cc(/C=C/3\C(=O)NC(=S)N(C3=O)c4ccccc4F)c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A20 compound treatment 0.237 0.0421 1.21 0.227 0.0318 1.76 2.102 0.9835 1725478 ChemDiv3_002132 COC(=O)c1c(C)c(C)sc1NC(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A21 compound treatment 0.159 -0.0359 -1.03 0.197 0.0018 0.1 -0.6614 -0.6361 1568777 ChemDiv3_002133 Cc1ccccc1NC2SC(=O)N(Cc3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A22 compound treatment 0.217 0.0221 0.64 0.23 0.0348 1.93 1.8118 0.8934 1274453 ChemDiv3_002134 O=C(CSc1nc2ccccc2[nH]1)n3c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A23 mock treatment 0.213 0.0181 0.52 0.239 0.0438 2.42 2.0824 0.84 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 A24 mock treatment 0.225 0.0301 0.87 0.217 0.0218 1.21 1.4662 0.9869 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B01 compound treatment 0.203 0.00809 0.23 0.204 0.0088 0.49 0.5092 0.9432 1368128 ChemDiv3_002135 COc1ccc(cc1)S(=O)(=O)N2CCC(C)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B02 compound treatment 0.184 -0.0109 -0.31 0.191 -0.0042 -0.23 -0.3866 -0.9889 1240761 ChemDiv3_002136 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2C(=O)c3cccc4cccc2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B03 compound treatment 0.211 0.0161 0.46 0.212 0.0168 0.93 0.9853 0.9484 1428491 ChemDiv3_002137 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2cccnc2)c3cc(C)cc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B04 compound treatment 0.211 0.0161 0.46 0.217 0.0218 1.21 1.1809 0.9138 3119068 ChemDiv3_002138 CN(C)/C=C\1/C=C(N(C)C1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B05 compound treatment 0.198 0.00309 0.09 0.197 0.0018 0.1 0.1335 0.9985 3021126 ChemDiv3_002139 CN1CCN(CC1)C(=O)CCN2C(=O)/C(=C/C(=C/c3ccccc3)/C)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B06 compound treatment 0.197 0.00209 0.06 0.198 0.0028 0.15 0.1522 0.9155 1461034 ChemDiv3_002140 CCOc1ccc(OC(=O)c2sc3ncn(CC)c(=O)c3c2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B07 compound treatment 0.198 0.00309 0.09 0.2 0.0048 0.27 0.2508 0.8954 1139126 ChemDiv3_002141 CCOc1ccc(cc1)C2Nc3ccccc3NC4=C2C(=O)CCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B08 compound treatment 0.212 0.0171 0.49 0.209 0.0138 0.76 0.8883 0.9775 3021956 ChemDiv3_002142 CCn1c(C(=O)O)c(CC(=O)NC2CCCCCC2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B09 compound treatment 0.266 0.0711 2.05 0.264 0.0688 3.81 4.1407 0.9578 1733689 ChemDiv3_002143 CC(=O)Nc1ccc(cc1)n2sc3c(-c4cc(C)ccc4NC3(C)C)c2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B10 compound treatment 0.203 0.00809 0.23 0.205 0.0098 0.54 0.5484 0.929 1697535 ChemDiv3_002144 OC(=O)CCNc1nc(c2ccccc2)c3cc(Br)ccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B11 compound treatment 0.185 -0.00991 -0.29 0.193 -0.0022 -0.12 -0.288 -0.9278 3021957 ChemDiv3_002145 OC1(CC(=O)/C=C/C=C/c2ccccc2)C(=O)Nc3ccc(Br)cc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B12 compound treatment 0.182 -0.0129 -0.37 0.181 -0.0142 -0.79 -0.8186 -0.9417 3119069 ChemDiv3_002146 CC(=O)N1N=C(CC1c2ccco2)c3c(c4ccccc4)c5cc(Cl)ccc5[nH]c3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B13 compound treatment 0.209 0.0141 0.41 0.197 0.0018 0.1 0.3577 0.8551 3021958 ChemDiv3_002147 CCn1c(SCCOc2ccc(OC)cc2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B14 compound treatment 0.151 -0.0439 -1.27 0.155 -0.0402 -2.22 -2.4676 -0.9643 3119070 ChemDiv3_002148 C(/N=C\c1cn(nc1c2cccs2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B15 compound treatment 0.204 0.00909 0.26 0.202 0.0068 0.38 0.4514 0.9844 1197683 ChemDiv3_002149 Fc1ccc(CN2C(=O)C3C4C=CC(C3C2=O)C54CC5)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B16 compound treatment 0.204 0.00909 0.26 0.196 8.0E-4 0.04 0.2166 0.815 3021959 ChemDiv3_002150 CC[n+]1c(C)n(c2ccccc2)c3ccc(N)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B17 compound treatment 0.197 0.00209 0.06 0.2 0.0048 0.27 0.2305 0.8462 3021960 ChemDiv3_002151 CCC1(O)CC(=NN1C(=O)c2ccccc2)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B18 compound treatment 0.19 -0.00491 -0.14 0.195 -2.0E-4 -0.01 -0.1078 -0.7601 3119071 ChemDiv3_002152 CNC(=O)CSc1nc2ccccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B19 compound treatment 0.236 0.0411 1.18 0.248 0.0528 2.92 2.9033 0.921 3119072 ChemDiv3_002153 NS(=O)(=O)c1ccc(cc1)n2cccc2/C=C\3/C(=O)NN(C3=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B20 compound treatment 0.256 0.0611 1.76 0.265 0.0698 3.86 3.976 0.9367 3021961 ChemDiv3_002154 COc1cccc(/C=C\2/S\C(=N\c3ccccc3)\N(CCc4ccccc4)C2=O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B21 compound treatment 0.198 0.00309 0.09 0.203 0.0078 0.43 0.3682 0.8356 3119073 ChemDiv3_002155 S=C1NCCN1CCOc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B22 compound treatment 0.192 -0.00291 -0.08 0.198 0.0028 0.15 0.0503 0.2857 3119074 ChemDiv3_002156 Cc1ccc(cc1)C2(CC/N=C/c3ccccc3)CCOC(C)(C)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B23 mock treatment 0.192 -0.00291 -0.08 0.189 -0.0062 -0.34 -0.3018 -0.8547 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 B24 mock treatment 0.211 0.0161 0.46 0.196 8.0E-4 0.04 0.3593 0.7711 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C01 compound treatment 0.206 0.0111 0.32 0.191 -0.0042 -0.23 0.0618 0.1563 1621129 ChemDiv3_002157 Clc1ccc(CC2CC(=O)N(C2=O)c3ccccn3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C02 compound treatment 0.239 0.0441 1.27 0.232 0.0368 2.04 2.3384 0.9743 3119075 ChemDiv3_002158 Brc1ccc(cc1)N2C(=O)/C(=C/c3ccsc3)/C(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C03 compound treatment 0.192 -0.00291 -0.08 0.185 -0.0102 -0.56 -0.4583 -0.8033 3021962 ChemDiv3_002159 C/N=C\1/S/C(=C/c2cccc(F)c2)/C(=O)N1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C04 compound treatment 0.219 0.0241 0.69 0.206 0.0108 0.6 0.9136 0.9972 1725073 ChemDiv3_002160 CC(C)c1nnc(NC(=O)CC(NC(=O)c2ccccc2)c3ccccc3)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C05 compound treatment 0.262 0.0671 1.93 0.255 0.0598 3.31 3.707 0.9673 3021963 ChemDiv3_002161 Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C06 compound treatment 0.17 -0.0249 -0.72 0.168 -0.0272 -1.5 -1.5718 -0.9426 1564247 ChemDiv3_002162 CCN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C07 compound treatment 0.221 0.0261 0.75 0.217 0.0218 1.21 1.3847 0.9742 1559748 ChemDiv3_002163 O=C(NC(=S)Nc1ccc(Nc2ccccc2)cc1)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C08 compound treatment 0.181 -0.0139 -0.4 0.179 -0.0162 -0.9 -0.9172 -0.9342 3119076 ChemDiv3_002164 Cc1ccc(cc1)C(=O)C2=C(N)OC3=C(C2c4ccccc4)C(=O)CC(C)(C)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C09 compound treatment 0.189 -0.00591 -0.17 0.191 -0.0042 -0.23 -0.2847 -0.9883 1631117 ChemDiv3_002165 CCOc1ccc(cc1Br)C(=O)Nc2c(C)ccc3nsnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C10 compound treatment 0.187 -0.00791 -0.23 0.192 -0.0032 -0.18 -0.2863 -0.9922 1544235 ChemDiv3_002166 COc1ccc(NC(=O)c2ccc3OCCOc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C11 compound treatment 0.185 -0.00991 -0.29 0.196 8.0E-4 0.04 -0.1706 -0.5904 3119077 ChemDiv3_002167 CCC(C)C1NC(=S)N(CC=C)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C12 compound treatment 0.169 -0.0259 -0.75 0.17 -0.0252 -1.39 -1.5139 -0.9572 1523871 ChemDiv3_002168 Cc1ccccc1OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C13 compound treatment 0.053 -0.142 -4.09 0.054 -0.141 -7.81 -8.4164 -0.9544 1635423 ChemDiv3_002169 CCOC(=O)c1cnc2ccccc2c1NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C14 compound treatment 0.181 -0.0139 -0.4 0.19 -0.0052 -0.29 -0.4869 -0.9868 3021964 ChemDiv3_002170 O=C(CSc1nnc[nH]1)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C15 compound treatment 0.182 -0.0129 -0.37 0.185 -0.0102 -0.56 -0.6621 -0.9795 1920176 ChemDiv3_002171 CN(C)/C(=N/c1c2CCN(C)c2nc3ccccc13)/C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C16 compound treatment 0.22 0.0251 0.72 0.22 0.0248 1.37 1.4817 0.9552 1612181 ChemDiv3_002172 Cc1ccc(cc1)c2nc3n(ncc3c(=O)n2c4cccc(C)c4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C17 compound treatment 0.184 -0.0109 -0.31 0.188 -0.0072 -0.4 -0.504 -0.9931 1493219 ChemDiv3_002173 Cc1ncc(NS(=O)(=O)c2ccc(NC(=O)NC3CCCCC3)cc2)c(C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C18 compound treatment 0.19 -0.00491 -0.14 0.187 -0.0082 -0.45 -0.4208 -0.8855 3021965 ChemDiv3_002174 Brc1cccc(c1)C2Nc3ccccc3NC4=C2C(=O)CCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C19 compound treatment 0.182 -0.0129 -0.37 0.183 -0.0122 -0.68 -0.7404 -0.9606 3119078 ChemDiv3_002175 C=CCNS(=O)(=O)c1cccc2nonc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C20 compound treatment 0.194 -9.06E-4 -0.03 0.183 -0.0122 -0.68 -0.4958 -0.7339 3021966 ChemDiv3_002176 Cc1ccc(cc1)c2onc3ccc(Cl)cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C21 compound treatment 0.181 -0.0139 -0.4 0.19 -0.0052 -0.29 -0.4869 -0.9868 1656889 ChemDiv3_002177 COc1ccc(NC2SC(=O)N(Cc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C22 compound treatment 0.19 -0.00491 -0.14 0.186 -0.0092 -0.51 -0.4599 -0.8706 1674086 ChemDiv3_002178 CC1CC(N(c2ccccc2)S(=O)(=O)c3ccc(C)cc3)c4ccccc4N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C23 mock treatment 0.179 -0.0159 -0.46 0.179 -0.0162 -0.9 -0.958 -0.9515 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 C24 mock treatment 0.191 -0.00391 -0.11 0.22 0.0248 1.37 0.8907 0.6469 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D01 compound treatment 0.21 0.0151 0.44 0.215 0.0198 1.1 1.0823 0.9182 1647021 ChemDiv3_002179 COc1ccc(OCC(=O)NCc2ccco2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D02 compound treatment 0.192 -0.00291 -0.08 0.196 8.0E-4 0.04 -0.0279 -0.2948 3021967 ChemDiv3_002180 Brc1ccc(cc1)S(=O)(=O)N2C(=O)c3cccc4cccc2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D03 compound treatment 0.195 9.38E-5 0.0 0.198 0.0028 0.15 0.1115 0.7193 1147332 ChemDiv3_002181 CCC(=O)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D04 compound treatment 0.193 -0.00191 -0.05 0.194 -0.0012 -0.07 -0.0858 -0.9956 1364711 ChemDiv3_002182 OC(=O)CC1N(COC1=O)C(=O)OCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D05 compound treatment 0.236 0.0411 1.18 0.234 0.0388 2.15 2.3555 0.9607 3119079 ChemDiv3_002183 C/C(=C\c1ccccc1)/C=C/2\SC(=S)N(CCC(=O)Nc3ccc(O)c(c3)C(=O)O)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D06 compound treatment 0.189 -0.00591 -0.17 0.19 -0.0052 -0.29 -0.3238 -0.9686 1738589 ChemDiv3_002184 CCOC(=O)c1sc2nc(C)nc(N3CCC(C)CC3)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D07 compound treatment 0.199 0.00409 0.12 0.196 8.0E-4 0.04 0.1147 0.9104 1640618 ChemDiv3_002185 CCCCC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D08 compound treatment 0.208 0.0131 0.38 0.198 0.0028 0.15 0.3764 0.9227 3119215 ChemDiv3_002186 CCCN(C(=O)Cc1c(C(=O)O)n(CC)c2ccccc12)c3cccc(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D09 compound treatment 0.233 0.0381 1.1 0.21 0.0148 0.82 1.3554 0.9896 1463910 ChemDiv3_002187 O=C(COc1cccc2ccccc12)N3c4ccccc4CCc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D10 compound treatment 0.193 -0.00191 -0.05 0.189 -0.0062 -0.34 -0.2814 -0.81 1205495 ChemDiv3_002188 CC(=O)N1CCN(CC1)c2nc(c3ccccc3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D11 compound treatment 0.205 0.0101 0.29 0.196 8.0E-4 0.04 0.237 0.8054 3021968 ChemDiv3_002189 Cc1sc2NC(NC(=O)c2c1C)c3cccc(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D12 compound treatment 0.181 -0.0139 -0.4 0.19 -0.0052 -0.29 -0.4869 -0.9868 1323939 ChemDiv3_002190 COc1ccc(cc1OC)C2=NN(C(C2)c3ccccc3)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D13 compound treatment 0.198 0.00309 0.09 0.193 -0.0022 -0.12 -0.023 -0.1526 1162446 ChemDiv3_002191 Brc1cc(Br)c2OC3(CCCCCC3=Cc2c1)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D14 compound treatment 0.158 -0.0369 -1.06 0.177 -0.0182 -1.01 -1.4642 -0.9996 3119216 ChemDiv3_002192 O=c1oc2ccccc2cc1c3nn(cc3/C=N\Cc4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D15 compound treatment 0.19 -0.00491 -0.14 0.187 -0.0082 -0.45 -0.4208 -0.8855 1687509 ChemDiv3_002193 O=C1C2C3C=CC(C2C(=O)N1C4CCCCC4)C53CC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D16 compound treatment 0.194 -9.06E-4 -0.03 0.191 -0.0042 -0.23 -0.1828 -0.7817 3021969 ChemDiv3_002194 CC(=O)N1CCN(CCNC=C2C(=O)CC(CC2=O)c3ccccc3)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D17 compound treatment 0.213 0.0181 0.52 0.221 0.0258 1.43 1.3782 0.9068 1716478 ChemDiv3_002195 CC1=NN(C(=O)c2ccccc2)C(O)(C1)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D18 compound treatment 0.217 0.0221 0.64 0.226 0.0308 1.7 1.6553 0.9099 3119217 ChemDiv3_002196 CCC(=O)/N=C/1\NC(=O)\C(=C\c2cn(nc2c3ccccc3)C(=O)CC)\S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D19 compound treatment 0.345 0.15 4.33 0.313 0.118 6.52 7.6678 0.9802 3021970 ChemDiv3_002197 NS(=O)(=O)c1ccc(cc1)n2cccc2/C=N/c3sc4CCCCc4c3C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D20 compound treatment 0.186 -0.00891 -0.26 0.182 -0.0132 -0.73 -0.698 -0.9016 1437077 ChemDiv3_002198 O=C1C2C3CC(C=C3)C2C(=O)N1Cc4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D21 compound treatment 0.167 -0.0279 -0.8 0.166 -0.0292 -1.62 -1.7112 -0.9481 1281954 ChemDiv3_002199 COc1cc2CC[N+](C)(C)C3Cc4cccc(OC)c4-c(c1O)c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D22 compound treatment 0.216 0.0211 0.61 0.202 0.0068 0.38 0.6959 0.9734 1714344 ChemDiv3_002200 O=C(CC(c1ccccc1)c2ccccc2)N3CCc4ccccc4C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D23 mock treatment 0.186 -0.00891 -0.26 0.188 -0.0072 -0.4 -0.4632 -0.9774 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 D24 mock treatment 0.186 -0.00891 -0.26 0.2 0.0048 0.27 0.0063 0.017 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E01 compound treatment 0.198 0.00309 0.09 0.196 8.0E-4 0.04 0.0944 0.9478 3021971 ChemDiv3_002201 CC(C)OC(=O)CSc1nc2ccccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E02 compound treatment 0.238 0.0431 1.24 0.248 0.0528 2.92 2.944 0.9274 1589754 ChemDiv3_002202 COc1cccc2c1NC3CC(C)CCC3C2(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E03 compound treatment 0.171 -0.0239 -0.69 0.164 -0.0312 -1.73 -1.7079 -0.9189 3119218 ChemDiv3_002203 COc1cc(ccc1O)c2nc3ccccn3c2/N=C/c4sccc4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E04 compound treatment 0.193 -0.00191 -0.05 0.195 -2.0E-4 -0.01 -0.0467 -0.8328 1535223 ChemDiv3_002204 Brc1cccc(CN2CCN(Cc3cccc(Br)c3)CC2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E05 compound treatment 0.199 0.00409 0.12 0.198 0.0028 0.15 0.193 0.991 1399010 ChemDiv3_002205 Cc1cc(C)cc(c1)N2C(=O)CC(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E06 compound treatment 0.219 0.0241 0.69 0.215 0.0198 1.1 1.2657 0.9758 3021972 ChemDiv3_002206 CC1CCN(CC1)C(=O)CN(c2ccc(Cl)c(c2)C(F)(F)F)S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E07 compound treatment 0.252 0.0571 1.65 0.255 0.0598 3.31 3.5032 0.948 1189059 ChemDiv3_002207 COc1cccc(NC(=O)c2ccc(o2)c3cccc(Cl)c3C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E08 compound treatment 0.213 0.0181 0.52 0.204 0.0088 0.49 0.7131 0.9994 1646198 ChemDiv3_002208 Brc1ccc2oc(=O)c(cc2c1)C(=O)Oc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E09 compound treatment 0.2 0.00509 0.15 0.192 -0.0032 -0.18 -0.0214 -0.093 1318523 ChemDiv3_002209 O=C(COc1ccc(cc1)C2N(Cc3ccccc3)CCN2Cc4ccccc4)N5CCOCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E10 compound treatment 0.191 -0.00391 -0.11 0.198 0.0028 0.15 0.0299 0.1563 1328238 ChemDiv3_002210 CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c2ccccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E11 compound treatment 0.19 -0.00491 -0.14 0.192 -0.0032 -0.18 -0.2252 -0.9938 1707569 ChemDiv3_002211 Oc1ccc(CC2NC(=S)N(CC=C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E12 compound treatment 0.233 0.0381 1.1 0.236 0.0408 2.26 2.3726 0.9452 1283056 ChemDiv3_002212 O=C(Cc1ccccc1)Nc2ccc(NC(=O)c3cccs3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E13 compound treatment 0.157 -0.0379 -1.09 0.144 -0.0512 -2.83 -2.7757 -0.9142 1392332 ChemDiv3_002213 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCc4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E14 compound treatment 0.176 -0.0189 -0.54 0.181 -0.0142 -0.79 -0.9409 -0.984 1615395 ChemDiv3_002214 OC(CNC1CCCCC1)CN2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E15 compound treatment 0.175 -0.0199 -0.57 0.181 -0.0142 -0.79 -0.9613 -0.9881 1627368 ChemDiv3_002215 CCN(CC)c1nc2ccccc2c(N)c1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E16 compound treatment 0.194 -9.06E-4 -0.03 0.191 -0.0042 -0.23 -0.1828 -0.7817 1196972 ChemDiv3_002216 Cc1cccc(c1)c2nc3n(ncc3c(=O)n2c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E17 compound treatment 0.279 0.0841 2.42 0.272 0.0768 4.25 4.7186 0.9646 3119219 ChemDiv3_002217 Cc1ccc(SCC(=O)N2CCc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E18 compound treatment 0.195 9.38E-5 0.0 0.197 0.0018 0.1 0.0723 0.726 1517561 ChemDiv3_002218 CN(C)c1ccc(cc1)C2N(C(=O)C)c3ccccc3NC4=C2C(=O)CCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E19 compound treatment 0.225 0.0301 0.87 0.219 0.0238 1.32 1.5445 0.9795 1410787 ChemDiv3_002219 CC(NC(=O)c1ccc(cc1)C2(CC3CC4CC(C3)C2)C4)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E20 compound treatment 0.217 0.0221 0.64 0.203 0.0078 0.43 0.7555 0.982 3022027 ChemDiv3_002220 CC(C)C1=NN2C(=NC(=O)/C(=C\c3ccccc3)/C2=N)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E21 compound treatment 0.18 -0.0149 -0.43 0.19 -0.0052 -0.29 -0.5072 -0.981 3022028 ChemDiv3_002221 CCOc1ccc2ccccc2c1C=C3C(=O)N(C)C(=S)N(C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E22 compound treatment 0.225 0.0301 0.87 0.238 0.0428 2.37 2.2878 0.9072 3022029 ChemDiv3_002222 COc1ccc2c(C)nc(N/C(=N/S(=O)(=O)c3ccc(C)cc3)/N)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E23 mock treatment 0.186 -0.00891 -0.26 0.184 -0.0112 -0.62 -0.6197 -0.9239 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 E24 mock treatment 0.186 -0.00891 -0.26 0.195 -2.0E-4 -0.01 -0.1893 -0.7369 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F01 compound treatment 0.217 0.0221 0.64 0.215 0.0198 1.1 1.2249 0.9667 1265045 ChemDiv3_002223 CC(C)C(NC(=O)c1ccc(CN2CCN(CC2)c3ccccc3)cc1)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F02 compound treatment 0.202 0.00709 0.2 0.196 8.0E-4 0.04 0.1759 0.8407 1158625 ChemDiv3_002224 CSc1ccccc1N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F03 compound treatment 0.276 0.0811 2.34 0.263 0.0678 3.75 4.3053 0.9741 3022030 ChemDiv3_002225 COc1ccc(cc1Br)C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F04 compound treatment 0.208 0.0131 0.38 0.21 0.0148 0.82 0.8459 0.9382 1652806 ChemDiv3_002226 CCN(CC)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F05 compound treatment 0.205 0.0101 0.29 0.205 0.0098 0.54 0.5891 0.9574 1567261 ChemDiv3_002227 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F06 compound treatment 0.193 -0.00191 -0.05 0.191 -0.0042 -0.23 -0.2032 -0.8508 1434565 ChemDiv3_002228 CCN(CC)C(=O)Cn1cnc2sc(C(=O)N3CCN(CC3)c4ccc(F)cc4)c(C)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F07 compound treatment 0.194 -9.06E-4 -0.03 0.193 -0.0022 -0.12 -0.1045 -0.8397 1364533 ChemDiv3_002229 CCCC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccc(OC)c(OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F08 compound treatment 0.229 0.0341 0.98 0.263 0.0678 3.75 3.3475 0.8632 3022031 ChemDiv3_002230 FC(F)(F)c1ccc(NC(=O)c2cnc(N3CCN(CC3)c4ccccn4)c5ccccc25)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F09 compound treatment 0.197 0.00209 0.06 0.199 0.0038 0.21 0.1913 0.8747 3119220 ChemDiv3_002231 Cc1cccc(c1)c2nc3sc4CCCCc4c3c(=O)[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F10 compound treatment 0.192 -0.00291 -0.08 0.199 0.0038 0.21 0.0894 0.3952 1563308 ChemDiv3_002232 CC(=O)N1CCN(CC(O)COc2ccc(C)cc2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F11 compound treatment 0.247 0.0521 1.5 0.211 0.0158 0.87 1.6799 0.9669 3119221 ChemDiv3_002233 CCc1ccc(NC(=S)NC(=O)c2cccs2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F12 compound treatment 0.191 -0.00391 -0.11 0.193 -0.0022 -0.12 -0.1657 -0.9992 1611026 ChemDiv3_002234 Cn1c(SCC(=O)NC(C)(C)C)nc2n(C)c(=O)n(C)c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F13 compound treatment 0.215 0.0201 0.58 0.202 0.0068 0.38 0.6756 0.9782 3119222 ChemDiv3_002235 Cc1cc(C)c(OCC(=O)Nc2cc(ccc2C)c3nc4ncccc4o3)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F14 compound treatment 0.233 0.0381 1.1 0.265 0.0698 3.86 3.5072 0.8735 3119223 ChemDiv3_002236 O/N=C/c1cn(nc1c2cc3c(ccc4ccccc43)oc2=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F15 compound treatment 0.23 0.0351 1.01 0.225 0.0298 1.65 1.8811 0.9725 1487132 ChemDiv3_002237 COc1ccc(CCNC(=O)C2CC2(c3ccc(C)cc3)c4ccc(C)cc4)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F16 compound treatment 0.227 0.0321 0.93 0.225 0.0298 1.65 1.82 0.9627 3119224 ChemDiv3_002238 Fc1ccc(/C=C\2/C(=N)N3N=C(SC3=NC2=O)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F17 compound treatment 0.206 0.0111 0.32 0.212 0.0168 0.93 0.8834 0.8987 1544507 ChemDiv3_002239 CC1=NN(C(=O)CCc2ccccc2)C(O)(C1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F18 compound treatment 0.193 -0.00191 -0.05 0.192 -0.0032 -0.18 -0.164 -0.8849 1669701 ChemDiv3_002240 CC(=O)OCCn1c(=O)c2ccccc2c3ccccc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F19 compound treatment 0.193 -0.00191 -0.05 0.192 -0.0032 -0.18 -0.164 -0.8849 1368563 ChemDiv3_002241 C(NCC1COc2ccccc2O1)C3COc4ccccc4O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F20 compound treatment 0.189 -0.00591 -0.17 0.195 -2.0E-4 -0.01 -0.1282 -0.7515 1013523 ChemDiv3_002242 OCCN1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F21 compound treatment 0.194 -9.06E-4 -0.03 0.193 -0.0022 -0.12 -0.1045 -0.8397 1161064 ChemDiv3_002243 C[N+]1(C)C2CCC1CC(C2)OC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F22 compound treatment 0.194 -9.06E-4 -0.03 0.2 0.0048 0.27 0.1693 0.6345 1523557 ChemDiv3_002244 C=CCN(CC=C)C(=O)c1cc(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F23 mock treatment 0.196 0.00109 0.03 0.196 8.0E-4 0.04 0.0536 0.9862 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 F24 mock treatment 0.196 0.00109 0.03 0.2 0.0048 0.27 0.2101 0.7855 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G01 compound treatment 0.198 0.00309 0.09 0.191 -0.0042 -0.23 -0.1013 -0.4069 1293446 ChemDiv3_002245 CC(C(Cc1ccc(C)cc1)C(=O)O)C(=O)Nc2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G02 compound treatment 0.189 -0.00591 -0.17 0.188 -0.0072 -0.4 -0.4021 -0.9281 3022032 ChemDiv3_002246 CC1=CCC2CC1C(OC2(C)C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G03 compound treatment 0.186 -0.00891 -0.26 0.185 -0.0102 -0.56 -0.5806 -0.9364 3119356 ChemDiv3_002247 CC(=O)/N=C/1\NC(=O)\C(=C\c2cccc(Oc3ccccc3)c2)\S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G04 compound treatment 0.196 0.00109 0.03 0.19 -0.0052 -0.29 -0.1812 -0.6259 1516568 ChemDiv3_002248 COc1ccc(CN2CCN(Cc3ccccc3C)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G05 compound treatment 0.206 0.0111 0.32 0.205 0.0098 0.54 0.6095 0.9683 1531272 ChemDiv3_002249 Cc1cc(Br)ccc1N2C(=O)CC(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G06 compound treatment 0.224 0.0291 0.84 0.224 0.0288 1.59 1.7197 0.955 3119357 ChemDiv3_002250 COc1cc[n+](OC(=O)N2CCCCC2)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G07 compound treatment 0.202 0.00709 0.2 0.207 0.0118 0.65 0.6062 0.8861 1356975 ChemDiv3_002251 Clc1ccc(CC(=O)Nc2cccc(c2)c3nc4ccccc4o3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G08 compound treatment 0.195 9.38E-5 0.0 0.189 -0.0062 -0.34 -0.2407 -0.7015 3119358 ChemDiv3_002252 CCCOC(=O)c1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G09 compound treatment 0.257 0.0621 1.79 0.257 0.0618 3.42 3.6834 0.9544 1339458 ChemDiv3_002253 COc1cc(NC(=O)COc2cc(C)c(Cl)c(C)c2)ccc1NC(=O)c3cc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G10 compound treatment 0.194 -9.06E-4 -0.03 0.196 8.0E-4 0.04 0.0128 0.2496 3022033 ChemDiv3_002254 CC(Cc1ccccc1)N/C=C/2\C(=NN(C2=S)c3ccccc3)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G11 compound treatment 0.199 0.00409 0.12 0.201 0.0058 0.32 0.3104 0.9077 3119359 ChemDiv3_002255 CCCc1nnc2SCC(=Nn12)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G12 compound treatment 0.22 0.0251 0.72 0.233 0.0378 2.09 1.9903 0.8994 1382239 ChemDiv3_002256 Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3cccs3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G13 compound treatment 0.149 -0.0459 -1.32 0.143 -0.0522 -2.89 -2.9779 -0.9374 1237291 ChemDiv3_002257 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G14 compound treatment 0.236 0.0411 1.18 0.203 0.0078 0.43 1.1427 0.9065 1277435 ChemDiv3_002258 Cc1ccc(NCC(O)CN2c3ccccc3Sc4ccccc24)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G15 compound treatment 0.188 -0.00691 -0.2 0.187 -0.0082 -0.45 -0.4616 -0.9316 1281377 ChemDiv3_002259 CCN(CC)CCN1C(Nc2ccccc2C1=O)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G16 compound treatment 0.267 0.0721 2.08 0.213 0.0178 0.98 2.1657 0.9418 3119360 ChemDiv3_002260 CCn1cc(c2ccc3ccccc3n2)c(=S)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G17 compound treatment 0.19 -0.00491 -0.14 0.202 0.0068 0.38 0.1661 0.4131 3022034 ChemDiv3_002261 Clc1ccc(SCC(=O)N2CCc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G18 compound treatment 0.189 -0.00591 -0.17 0.199 0.0038 0.21 0.0283 0.1046 1146503 ChemDiv3_002262 CC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G19 compound treatment 0.212 0.0171 0.49 0.203 0.0078 0.43 0.6535 0.9978 3022035 ChemDiv3_002263 Oc1ccc(/C=C\2/C(=O)NC(=S)N(CC=C)C2=O)cc1Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G20 compound treatment 0.285 0.0901 2.6 0.254 0.0588 3.25 4.1367 0.9938 3119361 ChemDiv3_002264 CCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OCCOc4ccccc4)cc3)/C2=N)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G21 compound treatment 0.204 0.00909 0.26 0.206 0.0108 0.6 0.6079 0.9316 3022036 ChemDiv3_002265 COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G22 compound treatment 0.239 0.0441 1.27 0.245 0.0498 2.76 2.847 0.9383 1651487 ChemDiv3_002266 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G23 mock treatment 0.185 -0.00991 -0.29 0.191 -0.0042 -0.23 -0.3662 -0.9948 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 G24 mock treatment 0.189 -0.00591 -0.17 0.183 -0.0122 -0.68 -0.5977 -0.8586 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H01 compound treatment 0.195 9.38E-5 0.0 0.199 0.0038 0.21 0.1506 0.7161 1245559 ChemDiv3_002267 CC(C)c1ccc(cc1)N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H02 compound treatment 0.172 -0.0229 -0.66 0.165 -0.0302 -1.67 -1.6484 -0.9175 1264207 ChemDiv3_002268 Cc1ccc(NC(=O)c2sc3nc4CCCCc4cc3c2N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H03 compound treatment 0.256 0.0611 1.76 0.249 0.0538 2.98 3.35 0.9686 3119362 ChemDiv3_002269 CCOc1ccc(/N=C\2/NC(=O)S/C2=C\c3ccc(OC)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H04 compound treatment 0.194 -9.06E-4 -0.03 0.183 -0.0122 -0.68 -0.4958 -0.7339 1690321 ChemDiv3_002270 COc1ccc(Cc2c(O)nc(N)nc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H05 compound treatment 0.196 0.00109 0.03 0.192 -0.0032 -0.18 -0.1029 -0.5722 1362118 ChemDiv3_002271 CCCCC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H06 compound treatment 0.197 0.00209 0.06 0.196 8.0E-4 0.04 0.074 0.9884 1501766 ChemDiv3_002272 CCCCN(CC)C(=O)c1sc2ncnc(N3CCN(CC3)c4ccc(OC)cc4)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H07 compound treatment 0.246 0.0511 1.47 0.237 0.0418 2.31 2.6767 0.9762 1173112 ChemDiv3_002273 CC1CC(Nc2ccccc2)c3ccccc3N1C(=O)c4ccccc4F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H08 compound treatment 0.192 -0.00291 -0.08 0.207 0.0118 0.65 0.4024 0.6114 3119363 ChemDiv3_002274 COC(=O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H09 compound treatment 0.186 -0.00891 -0.26 0.18 -0.0152 -0.84 -0.7762 -0.8827 3022037 ChemDiv3_002275 C=CCSc1nc2CCCc2cc1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H10 compound treatment 0.187 -0.00791 -0.23 0.191 -0.0042 -0.23 -0.3255 -1.0 3119364 ChemDiv3_002276 Cc1c(/N=C/2\SC(CC(=O)O)C(=O)N2/N=C/c3ccccc3O)c(=O)n(c4ccccc4)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H11 compound treatment 0.273 0.0781 2.25 0.27 0.0748 4.14 4.5181 0.959 1170987 ChemDiv3_002277 CCC(C)c1ccc(NC(=S)NC(=O)c2ccco2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H12 compound treatment 0.191 -0.00391 -0.11 0.192 -0.0032 -0.18 -0.2048 -0.9761 1736821 ChemDiv3_002278 COC(=O)Cn1c(Cl)nc2n(C)c(=O)n(C)c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H13 compound treatment 0.196 0.00109 0.03 0.194 -0.0012 -0.07 -0.0247 -0.3355 3119365 ChemDiv3_002279 COc1ccc(CC(=O)N2CCC(C2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H14 compound treatment 0.284 0.0891 2.57 0.277 0.0818 4.53 5.0161 0.964 3119366 ChemDiv3_002280 COc1ccc(cc1)c2nn(cc2C(=O)OCC(C)C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H15 compound treatment 0.196 0.00109 0.03 0.185 -0.0102 -0.56 -0.3768 -0.6666 1268167 ChemDiv3_002281 COc1ccc-2c(CCc3c(C(=O)O)c4cc(Br)ccc4nc32)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H16 compound treatment 0.193 -0.00191 -0.05 0.188 -0.0072 -0.4 -0.3205 -0.7971 3119367 ChemDiv3_002282 COc1ccccc1OCCOc2ccc(cc2)c3nc4sc5CCCCc5c4c(=O)[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H17 compound treatment 0.188 -0.00691 -0.2 0.196 8.0E-4 0.04 -0.1095 -0.5368 1631822 ChemDiv3_002283 CCC1=NN(C(=O)C(C)C)C(O)(C1)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H18 compound treatment 0.198 0.00309 0.09 0.192 -0.0032 -0.18 -0.0621 -0.3135 3119368 ChemDiv3_002284 CC(=O)Oc1ccc(cc1)C(=O)Nc2ccccc2NC(=O)c3ccc(OC(=O)C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H19 compound treatment 0.193 -0.00191 -0.05 0.215 0.0198 1.1 0.7358 0.6708 1277012 ChemDiv3_002285 O=C(NCC1OCCc2ccccc12)C(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H20 compound treatment 0.194 -9.06E-4 -0.03 0.19 -0.0052 -0.29 -0.2219 -0.7681 1299115 ChemDiv3_002286 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H21 compound treatment 0.189 -0.00591 -0.17 0.193 -0.0022 -0.12 -0.2064 -0.9865 1594929 ChemDiv3_002287 CCOc1ccc(cc1)C(=O)OC2CC3CCC(C2)N3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H22 compound treatment 0.193 -0.00191 -0.05 0.197 0.0018 0.1 0.0316 0.2776 1235484 ChemDiv3_002288 CCOc1ccc2N3C(=O)N(c4ccc(Cl)c(Cl)c4)C(C)(CC3(C)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H23 mock treatment 0.189 -0.00591 -0.17 0.195 -2.0E-4 -0.01 -0.1282 -0.7515 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 H24 mock treatment 0.188 -0.00691 -0.2 0.192 -0.0032 -0.18 -0.266 -0.9983 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I01 compound treatment 0.28 0.0851 2.45 0.269 0.0738 4.08 4.6216 0.9703 3119369 ChemDiv3_002289 CCN1C(=O)/C(=C\c2ccc(cc2)C(C)C)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I02 compound treatment 0.211 0.0161 0.46 0.205 0.0098 0.54 0.7114 0.997 3022038 ChemDiv3_002290 O=C(Nc1ccccc1)OCCCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I03 compound treatment 0.223 0.0281 0.81 0.216 0.0208 1.15 1.3863 0.9852 3119514 ChemDiv3_002291 Fc1ccc(cc1)N2C(=N)S/C(=C\c3ccccc3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I04 compound treatment 0.195 9.38E-5 0.0 0.192 -0.0032 -0.18 -0.1233 -0.6962 1334372 ChemDiv3_002292 COc1ccc(CNCc2ccc(F)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I05 compound treatment 0.195 9.38E-5 0.0 0.195 -2.0E-4 -0.01 -0.0059 -0.5192 1278234 ChemDiv3_002293 CC(=O)Nc1ccc2nc(SCc3c(C)cc(C)cc3C)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I06 compound treatment 0.22 0.0251 0.72 0.212 0.0168 0.93 1.1687 0.9923 1736428 ChemDiv3_002294 O=C(CN1C(=O)c2ccccc2C1=O)N(Cc3ccccc3)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I07 compound treatment 0.16 -0.0349 -1.01 0.183 -0.0122 -0.68 -1.1887 -0.9812 1654589 ChemDiv3_002295 O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2)c1)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I08 compound treatment 0.189 -0.00591 -0.17 0.18 -0.0152 -0.84 -0.7151 -0.8333 3119515 ChemDiv3_002296 CC1CCN(CC1)S(=O)(=O)c2cc(Br)ccc2Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I09 compound treatment 0.255 0.0601 1.73 0.259 0.0638 3.53 3.7209 0.9463 3022039 ChemDiv3_002297 CCCOc1ccc(Br)cc1/C=C/2\NC(=S)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I10 compound treatment 0.204 0.00909 0.26 0.195 -2.0E-4 -0.01 0.1775 0.6767 3022093 ChemDiv3_002298 CCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c4ccccc24)C(=O)N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I11 compound treatment 0.23 0.0351 1.01 0.222 0.0268 1.48 1.7638 0.9826 3022094 ChemDiv3_002299 O=c1[nH]c(nc2ccccc12)/C(=C/C=C/c3ccccc3)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I12 compound treatment 0.244 0.0491 1.42 0.25 0.0548 3.03 3.1446 0.9398 1340508 ChemDiv3_002300 CCCOc1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3cccs3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I13 compound treatment 0.196 0.00109 0.03 0.195 -2.0E-4 -0.01 0.0145 0.433 1247533 ChemDiv3_002301 Brc1ccccc1OCC(=O)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I14 compound treatment 0.198 0.00309 0.09 0.197 0.0018 0.1 0.1335 0.9985 1388737 ChemDiv3_002302 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N2CC3C4CC(C=C4)C3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I15 compound treatment 0.211 0.0161 0.46 0.22 0.0248 1.37 1.2983 0.8963 1214196 ChemDiv3_002303 CC(C)CCOC(=O)c1cc2cc(Br)ccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I16 compound treatment 0.179 -0.0159 -0.46 0.183 -0.0122 -0.68 -0.8015 -0.9822 3022095 ChemDiv3_002304 Brc1cc(Br)c2ncc(cc2c1)c3ccc4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I17 compound treatment 0.281 0.0861 2.48 0.25 0.0548 3.03 3.8986 0.9951 3119516 ChemDiv3_002305 N/C(=N\C(=O)c1ccccc1NC(=O)c2ccccc2)/Nc3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I18 compound treatment 0.19 -0.00491 -0.14 0.205 0.0098 0.54 0.2834 0.5058 1174671 ChemDiv3_002306 CC(=O)N1C(C2=C(CCCC2=O)Nc3ccccc13)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I19 compound treatment 0.188 -0.00691 -0.2 0.197 0.0018 0.1 -0.0703 -0.316 1639511 ChemDiv3_002307 OC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I20 compound treatment 0.195 9.38E-5 0.0 0.197 0.0018 0.1 0.0723 0.726 1138942 ChemDiv3_002308 COc1ccc(OC(=O)N2CCOCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I21 compound treatment 0.203 0.00809 0.23 0.216 0.0208 1.15 0.9787 0.8335 3119517 ChemDiv3_002309 CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I22 compound treatment 0.188 -0.00691 -0.2 0.187 -0.0082 -0.45 -0.4616 -0.9316 3119518 ChemDiv3_002310 CC(=O)NS(=O)(=O)c1ccc(cc1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I23 mock treatment 0.187 -0.00791 -0.23 0.193 -0.0022 -0.12 -0.2472 -0.9569 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 I24 mock treatment 0.187 -0.00791 -0.23 0.196 8.0E-4 0.04 -0.1298 -0.5593 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J01 compound treatment 0.202 0.00709 0.2 0.198 0.0028 0.15 0.2541 0.9906 1214355 ChemDiv3_002311 O=C(NC1CC2CCC1C2)c3ccc(CN4CCOCC4)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J02 compound treatment 0.111 -0.0839 -2.42 0.14 -0.0552 -3.05 -3.8697 -0.9933 3119519 ChemDiv3_002312 CC/1=NN(C(=O)\C1=C/Nc2ccc(O)cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J03 compound treatment 0.192 -0.00291 -0.08 0.187 -0.0082 -0.45 -0.38 -0.8237 3022096 ChemDiv3_002313 OC(=O)/C=C/C(=O)N(Cc1ccccc1)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J04 compound treatment 0.187 -0.00791 -0.23 0.187 -0.0082 -0.45 -0.482 -0.9493 1515659 ChemDiv3_002314 CCCOc1ccc(cc1)C2(CCCC2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J05 compound treatment 0.19 -0.00491 -0.14 0.193 -0.0022 -0.12 -0.1861 -0.9972 3022097 ChemDiv3_002315 S=C(NCc1cccs1)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J06 compound treatment 0.216 0.0211 0.61 0.209 0.0138 0.76 0.9698 0.9936 1272557 ChemDiv3_002316 CCc1ccc(Nc2ncnc3sc(C)cc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J07 compound treatment 0.2 0.00509 0.15 0.194 -0.0012 -0.07 0.0569 0.3529 1185170 ChemDiv3_002317 CCn1c(SCC(=O)c2ccccc2)nc3sc4CCCc4c3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J08 compound treatment 0.181 -0.0139 -0.4 0.187 -0.0082 -0.45 -0.6042 -0.9981 3119520 ChemDiv3_002318 CCCc1n(CC(O)COCC2CCC=CC2)c3ccccc3[n+]1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J09 compound treatment 0.187 -0.00791 -0.23 0.187 -0.0082 -0.45 -0.482 -0.9493 1518359 ChemDiv3_002319 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J10 compound treatment 0.194 -9.06E-4 -0.03 0.191 -0.0042 -0.23 -0.1828 -0.7817 3022098 ChemDiv3_002320 O=C/1Nc2ccccc2\C1=C/3\SC(=NC3=O)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J11 compound treatment 0.266 0.0711 2.05 0.263 0.0678 3.75 4.1015 0.9595 3119521 ChemDiv3_002321 CC(C)c1ccc(CN(C(=O)C)c2ccc3oc(nc3c2)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J12 compound treatment 0.202 0.00709 0.2 0.197 0.0018 0.1 0.215 0.9454 1416925 ChemDiv3_002322 COC(=O)CC1(C(=O)c2ccccc2C1=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J13 compound treatment 0.158 -0.0369 -1.06 0.152 -0.0432 -2.39 -2.4423 -0.9335 1252389 ChemDiv3_002323 CC(=O)Oc1c(Cc2ccccc2)c(=O)oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J14 compound treatment 0.186 -0.00891 -0.26 0.187 -0.0082 -0.45 -0.5023 -0.9636 1282252 ChemDiv3_002324 CN(C)C(=O)Cn1nc(c2ccc(C)cc2)c3ccccc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J15 compound treatment 0.192 -0.00291 -0.08 0.188 -0.0072 -0.4 -0.3409 -0.8375 3119522 ChemDiv3_002325 CC(C)C(=O)N1N=C(CC1(O)C(F)(F)F)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J16 compound treatment 0.188 -0.00691 -0.2 0.187 -0.0082 -0.45 -0.4616 -0.9316 1724879 ChemDiv3_002326 CC(C)n1nnc2c(=O)oc3ccccc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J17 compound treatment 0.199 0.00409 0.12 0.202 0.0068 0.38 0.3495 0.8863 3119523 ChemDiv3_002327 CN1/C(=C/c2cccc[n+]2C)/C=Cc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J18 compound treatment 0.251 0.0561 1.62 0.286 0.0908 5.02 4.6957 0.8897 1399051 ChemDiv3_002328 O=C(Nc1ccc(cc1)c2nc3ccccc3[nH]2)c4ccc(cc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J19 compound treatment 0.186 -0.00891 -0.26 0.19 -0.0052 -0.29 -0.385 -0.9984 3022099 ChemDiv3_002329 C/C=C/C(=O)NCC1OCCc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J20 compound treatment 0.225 0.0301 0.87 0.239 0.0438 2.42 2.327 0.904 3119524 ChemDiv3_002330 C/C(=N\N1C(=O)c2ccccc2NC31CCCCC3)/c4ccccc4O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J21 compound treatment 0.167 -0.0279 -0.8 0.175 -0.0202 -1.12 -1.3591 -0.987 3022100 ChemDiv3_002331 Fc1ccc(cc1)C2C3C(ON2c4ccc(Cl)cc4)C(=O)N(Cc5ccccc5)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J22 compound treatment 0.237 0.0421 1.21 0.218 0.0228 1.26 1.7499 0.9998 1474997 ChemDiv3_002332 Clc1cccc(c1)n2c(=O)n(Cc3ccccc3)c4ccccc4c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J23 mock treatment 0.188 -0.00691 -0.2 0.185 -0.0102 -0.56 -0.5398 -0.902 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 J24 mock treatment 0.191 -0.00391 -0.11 0.2 0.0048 0.27 0.1082 0.375 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K01 compound treatment 0.208 0.0131 0.38 0.178 -0.0172 -0.95 -0.4061 -0.3966 3022101 ChemDiv3_002333 CN1C(=O)/C(=C\c2ccccc2C(F)(F)F)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K02 compound treatment 0.319 0.124 3.58 0.291 0.0958 5.3 6.2772 0.9817 3119525 ChemDiv3_002334 CC/1=NOC(=O)\C1=C\c2ccc(o2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K03 compound treatment 0.254 0.0591 1.7 0.272 0.0768 4.25 4.2091 0.9194 3119526 ChemDiv3_002335 Cc1ccsc1/C=C\2/SC(=N)N(C2=O)c3ccc(C)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K04 compound treatment 0.193 -0.00191 -0.05 0.2 0.0048 0.27 0.1489 0.5492 3022102 ChemDiv3_002336 COc1ccccc1CCNCc2ccccc2C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K05 compound treatment 0.232 0.0371 1.07 0.21 0.0148 0.82 1.335 0.9913 1231691 ChemDiv3_002337 CCC(=O)Nc1ccc2nc(SCc3ccc(F)c4ccccc34)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K06 compound treatment 0.2 0.00509 0.15 0.205 0.0098 0.54 0.4872 0.8673 1284330 ChemDiv3_002338 Cn1ccnc1SCC(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K07 compound treatment 0.221 0.0261 0.75 0.226 0.0308 1.7 1.7368 0.9324 1135846 ChemDiv3_002339 CCOc1cccc(c1)C(=O)Nc2cc3nn(nc3cc2C)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K08 compound treatment 0.21 0.0151 0.44 0.203 0.0078 0.43 0.6128 1.0 3022103 ChemDiv3_002340 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)NCCCN2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K09 compound treatment 0.181 -0.0139 -0.4 0.178 -0.0172 -0.95 -0.9564 -0.9261 1281351 ChemDiv3_002341 CSc1cccc(NC(=O)CSc2nc3ccccc3o2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K10 compound treatment 0.202 0.00709 0.2 0.191 -0.0042 -0.23 -0.0197 -0.0638 3119527 ChemDiv3_002342 CC(C)c1ccc(/C=c/2\sc3nc4cc(C)c(C)cc4n3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K11 compound treatment 0.183 -0.0119 -0.34 0.178 -0.0172 -0.95 -0.9156 -0.905 1434381 ChemDiv3_002343 Cc1cc(C)cc(Oc2coc3cc(O)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K12 compound treatment 0.196 0.00109 0.03 0.202 0.0068 0.38 0.2883 0.7637 1361794 ChemDiv3_002344 Clc1ccc2nc(nc(c3ccccc3)c2c1)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K13 compound treatment 0.178 -0.0169 -0.49 0.206 0.0108 0.6 0.078 0.1011 1502142 ChemDiv3_002345 CCC(C)NC(=O)COc1ccc(cc1)C(C)(C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K14 compound treatment 0.202 0.00709 0.2 0.197 0.0018 0.1 0.215 0.9454 1335752 ChemDiv3_002346 Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C3CCC(CC3O)C=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K15 compound treatment 0.194 -9.06E-4 -0.03 0.196 8.0E-4 0.04 0.0128 0.2496 1524452 ChemDiv3_002347 CC1CC(Nc2ccccc2C)c3cccc(C)c3N1C(=O)CN4C(=O)c5ccccc5C4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K16 compound treatment 0.194 -9.06E-4 -0.03 0.201 0.0058 0.32 0.2084 0.6474 3022104 ChemDiv3_002348 Cc1ccc2nc(ccc2c1)c3cnc4ccc(C)cc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K17 compound treatment 0.189 -0.00591 -0.17 0.18 -0.0152 -0.84 -0.7151 -0.8333 3022105 ChemDiv3_002349 N/C(=N\C(=O)c1ccc(Cl)c(Cl)c1)/N=c/2\[nH]c(=O)c3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K18 compound treatment 0.229 0.0341 0.98 0.237 0.0418 2.31 2.3302 0.9273 1650441 ChemDiv3_002350 Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(n2)N4CCCCC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K19 compound treatment 0.181 -0.0139 -0.4 0.185 -0.0102 -0.56 -0.6825 -0.9859 1320117 ChemDiv3_002351 OC(=O)CCN1C(=O)c2cc(Cl)c(Cl)cc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K20 compound treatment 0.185 -0.00991 -0.29 0.211 0.0158 0.87 0.4163 0.4526 3119669 ChemDiv3_002352 Cc1ccc(NC2=NC(=O)CC(S2)C(=O)Nc3ccc(Cl)cc3)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K21 compound treatment 0.232 0.0371 1.07 0.227 0.0318 1.76 2.0001 0.9715 3119670 ChemDiv3_002353 CCOc1cc(/C=C/2\SC(=S)NC2=O)cc(Cl)c1OC(=O)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K22 compound treatment 0.202 0.00709 0.2 0.209 0.0138 0.76 0.6845 0.8659 1476989 ChemDiv3_002354 Cc1ccc(NCC(=O)n2c3CCCCc3c4ccccc24)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K23 mock treatment 0.187 -0.00791 -0.23 0.185 -0.0102 -0.56 -0.5602 -0.9204 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 K24 mock treatment 0.197 0.00209 0.06 0.201 0.0058 0.32 0.2696 0.8256 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L01 compound treatment 0.213 0.0181 0.52 0.225 0.0298 1.65 1.5347 0.8874 3119671 ChemDiv3_002355 CCOC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OCC)c3ccc(OCC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L02 compound treatment 0.185 -0.00991 -0.29 0.198 0.0028 0.15 -0.0923 -0.2843 3022106 ChemDiv3_002356 CC/1=NN(C(=O)\C1=C/Nc2cccc(N)c2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L03 compound treatment 0.169 -0.0259 -0.75 0.149 -0.0462 -2.56 -2.3355 -0.877 1437422 ChemDiv3_002357 Cc1cccc(Oc2coc3cc(OCC=C)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L04 compound treatment 0.197 0.00209 0.06 0.194 -0.0012 -0.07 -0.0043 -0.0477 1446427 ChemDiv3_002358 CCOC(=O)c1sc2nc(C)nc(N(C)Cc3ccccc3)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L05 compound treatment 0.203 0.00809 0.23 0.207 0.0118 0.65 0.6266 0.9038 1719093 ChemDiv3_002359 COc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L06 compound treatment 0.192 -0.00291 -0.08 0.192 -0.0032 -0.18 -0.1844 -0.9416 1608447 ChemDiv3_002360 COC(=O)CNC(=O)c1cn(c2ccc(C)c(C)c2)c(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L07 compound treatment 0.194 -9.06E-4 -0.03 0.197 0.0018 0.1 0.052 0.5046 1471198 ChemDiv3_002361 CC1(CN(Cc2ccccc2)CC3(C)CN(Cc4ccccc4)C1)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L08 compound treatment 0.197 0.00209 0.06 0.192 -0.0032 -0.18 -0.0825 -0.4412 3119672 ChemDiv3_002362 Cc1ccc2nc(C)nc(c3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L09 compound treatment 0.211 0.0161 0.46 0.211 0.0158 0.87 0.9462 0.9561 3022107 ChemDiv3_002363 CCN(CC)c1ccc(/N=C/c2ccc(O)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L10 compound treatment 0.219 0.0241 0.69 0.23 0.0348 1.93 1.8526 0.9051 1436006 ChemDiv3_002364 CCOc1ccc2nc(SCCC(=O)Nc3ccccc3)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L11 compound treatment 0.286 0.0911 2.63 0.305 0.11 6.08 6.1524 0.9296 1304871 ChemDiv3_002365 Cc1ccccc1C(=O)NC(=S)Nc2ccc(cc2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L12 compound treatment 0.165 -0.0299 -0.86 0.176 -0.0192 -1.06 -1.3607 -0.9946 3022108 ChemDiv3_002366 Cc1ccc(cc1)c2nn(cc2/C=N/O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L13 compound treatment 0.198 0.00309 0.09 0.196 8.0E-4 0.04 0.0944 0.9478 3119673 ChemDiv3_002367 C[n+]1cc(ccc1/C=N/O)C(=O)NCC[N+](C)(C)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L14 compound treatment 0.185 -0.00991 -0.29 0.189 -0.0062 -0.34 -0.4445 -0.9958 1433089 ChemDiv3_002368 CN(C)S(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(O)cc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L15 compound treatment 0.209 0.0141 0.41 0.189 -0.0062 -0.34 0.0447 0.084 3119674 ChemDiv3_002369 CCCCC1=NN(C(=O)c2ccccc2)C(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L16 compound treatment 0.183 -0.0119 -0.34 0.19 -0.0052 -0.29 -0.4461 -0.9962 1233382 ChemDiv3_002370 CCCCn1nnc2c(=O)oc3ccccc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L17 compound treatment 0.193 -0.00191 -0.05 0.195 -2.0E-4 -0.01 -0.0467 -0.8328 1251619 ChemDiv3_002371 Oc1nc2ccccn2c(=O)c1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L18 compound treatment 0.216 0.0211 0.61 0.214 0.0188 1.04 1.1654 0.9673 1494865 ChemDiv3_002372 O=c1n(Cc2cccnc2)c(=O)c3ccccc3c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L19 compound treatment 0.193 -0.00191 -0.05 0.194 -0.0012 -0.07 -0.0858 -0.9956 1414725 ChemDiv3_002373 CC(NCc1ccccc1)C2COc3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L20 compound treatment 0.178 -0.0169 -0.49 0.188 -0.0072 -0.4 -0.6263 -0.995 1401815 ChemDiv3_002374 CCSc1nc2ccccc2c(=O)n1c3cccc(OC)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L21 compound treatment 0.175 -0.0199 -0.57 0.177 -0.0182 -1.01 -1.1178 -0.9644 3022109 ChemDiv3_002375 O=C1C2ON(C(C2C(=O)N1c3ccccc3)c4ccco4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L22 compound treatment 0.249 0.0541 1.56 0.253 0.0578 3.2 3.3638 0.9455 3022159 ChemDiv3_002376 COc1ccc2nc(N/C(=N/C(=O)N3c4ccccc4Sc5ccccc35)/N)nc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L23 mock treatment 0.2 0.00509 0.15 0.195 -2.0E-4 -0.01 0.096 0.652 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 L24 mock treatment 0.185 -0.00991 -0.29 0.198 0.0028 0.15 -0.0923 -0.2843 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M01 compound treatment 0.206 0.0111 0.32 0.206 0.0108 0.6 0.6486 0.9571 1276155 ChemDiv3_002377 CCc1ccccc1NC(=O)CCN2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M02 compound treatment 0.259 0.0641 1.85 0.241 0.0458 2.53 3.0982 0.9879 3022160 ChemDiv3_002378 CCN1C(=O)/C(=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)/N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M03 compound treatment 0.277 0.0821 2.37 0.305 0.11 6.08 5.9689 0.9155 1545799 ChemDiv3_002379 Cn1c2C(=O)CCCc2c3cc(Oc4ccccc4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M04 compound treatment 0.196 0.00109 0.03 0.191 -0.0042 -0.23 -0.142 -0.6056 3022161 ChemDiv3_002380 COc1cc(CNCc2cccc(c2)C(F)(F)F)cc(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M05 compound treatment 0.187 -0.00791 -0.23 0.188 -0.0072 -0.4 -0.4428 -0.9649 1396765 ChemDiv3_002381 Clc1ccc(CC(=O)Nc2ccccn2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M06 compound treatment 0.196 0.00109 0.03 0.189 -0.0062 -0.34 -0.2203 -0.6394 1526311 ChemDiv3_002382 COc1ccc(OC)c(c1)C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M07 compound treatment 0.195 9.38E-5 0.0 0.19 -0.0052 -0.29 -0.2015 -0.7004 1280857 ChemDiv3_002383 CCc1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M08 compound treatment 0.185 -0.00991 -0.29 0.207 0.0118 0.65 0.2598 0.3645 1263380 ChemDiv3_002384 Cc1ccccc1c2nc3cc(NC(=O)c4cccc(F)c4)ccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M09 compound treatment 0.177 -0.0179 -0.52 0.169 -0.0262 -1.45 -1.39 -0.9033 1589617 ChemDiv3_002385 CSc1cccc(NC(=O)CSc2nc3ccccc3[nH]2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M10 compound treatment 0.225 0.0301 0.87 0.216 0.0208 1.15 1.4271 0.9903 3119675 ChemDiv3_002386 CC(Nc1nc(Nc2ccc(F)cc2)nc(SCC(=O)Nc3ccc(F)cc3)n1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M11 compound treatment 0.193 -0.00191 -0.05 0.173 -0.0222 -1.23 -0.9074 -0.738 1511994 ChemDiv3_002387 CC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M12 compound treatment 0.185 -0.00991 -0.29 0.186 -0.0092 -0.51 -0.5618 -0.9626 1565326 ChemDiv3_002388 CCOC(=O)c1c(O)nc2ccc(Cl)cc2c1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M13 compound treatment 0.169 -0.0259 -0.75 0.169 -0.0262 -1.45 -1.553 -0.9524 1561823 ChemDiv3_002389 Nc1c2CCN(Cc3ccccc3)c2nc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M14 compound treatment 0.19 -0.00491 -0.14 0.189 -0.0062 -0.34 -0.3426 -0.9232 3022162 ChemDiv3_002390 CC(C)N/C(=N\S(=O)(=O)c1cccs1)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M15 compound treatment 0.194 -9.06E-4 -0.03 0.188 -0.0072 -0.4 -0.3002 -0.7519 1441054 ChemDiv3_002391 CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M16 compound treatment 0.174 -0.0209 -0.6 0.18 -0.0152 -0.84 -1.0208 -0.9866 1497947 ChemDiv3_002392 COc1cc(cc(OC)c1OC)c2nc(Nc3ccc(C)c(F)c3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M17 compound treatment 0.206 0.0111 0.32 0.217 0.0218 1.21 1.079 0.8647 1419232 ChemDiv3_002393 COc1cc(OC)c(cc1OC)c2nc(c3cccs3)c([nH]2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M18 compound treatment 0.202 0.00709 0.2 0.206 0.0108 0.6 0.5671 0.8979 3119676 ChemDiv3_002394 CC(N1C(=O)c2ccccc2C1=O)C(=O)/N=C(/NCc3ccc(Cl)cc3)\Nc4nc(C)cc(C)n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M19 compound treatment 0.139 -0.0559 -1.61 0.188 -0.0072 -0.4 -1.4211 -0.8561 3022163 ChemDiv3_002395 Cc1cc(/C=C/2\C(=O)NC(=S)N(C2=O)c3ccccc3F)c(C)n1c4ccc(Cl)c(c4)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M20 compound treatment 0.191 -0.00391 -0.11 0.19 -0.0052 -0.29 -0.2831 -0.9162 3119677 ChemDiv3_002396 Cc1ccc(cc1)S(=O)(=O)N(C(=N)Nc2nc(C)cc(C)n2)c3ccc(C)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M21 compound treatment 0.124 -0.0709 -2.04 0.127 -0.0682 -3.77 -4.1134 -0.9585 3022164 ChemDiv3_002397 CC1(C)Cc2c(CO1)sc3nc(S)n(CC=C)c(=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M22 compound treatment 0.186 -0.00891 -0.26 0.195 -2.0E-4 -0.01 -0.1893 -0.7369 3119678 ChemDiv3_002398 Cc1cc(C)nc(N/C(=N/C(=O)Cc2ccccc2)/N3CCC(CC3)C(=O)N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M23 mock treatment 0.188 -0.00691 -0.2 0.185 -0.0102 -0.56 -0.5398 -0.902 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 M24 mock treatment 0.196 0.00109 0.03 0.192 -0.0032 -0.18 -0.1029 -0.5722 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N01 compound treatment 0.196 0.00109 0.03 0.199 0.0038 0.21 0.171 0.8041 1640856 ChemDiv3_002399 O=S(=O)(NC1CC1)c2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N02 compound treatment 0.216 0.0211 0.61 0.213 0.0178 0.98 1.1263 0.9731 3119679 ChemDiv3_002400 O=C/1SC(=C\C1=C/Nc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N03 compound treatment 0.202 0.00709 0.2 0.2 0.0048 0.27 0.3324 0.9917 1605466 ChemDiv3_002401 CCCOC(=O)COc1ccc2c(=O)c(coc2c1)c3ccccc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N04 compound treatment 0.196 0.00109 0.03 0.193 -0.0022 -0.12 -0.0638 -0.5072 1160786 ChemDiv3_002402 C1CCc2c(C1)sc3ncnc(Nc4ccccc4)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N05 compound treatment 0.197 0.00209 0.06 0.203 0.0078 0.43 0.3478 0.7982 3119680 ChemDiv3_002403 Cc1ccc(NC(=S)NCC2CCCO2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N06 compound treatment 0.196 0.00109 0.03 0.191 -0.0042 -0.23 -0.142 -0.6056 1548315 ChemDiv3_002404 OC(=O)CNC(=O)Cn1cnc2sc3CCCCc3c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N07 compound treatment 0.191 -0.00391 -0.11 0.189 -0.0062 -0.34 -0.3222 -0.8923 3022165 ChemDiv3_002405 CN1C(=O)C(O)(C/C(=N/O)/C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N08 compound treatment 0.172 -0.0229 -0.66 0.183 -0.0122 -0.68 -0.9442 -0.9999 1534538 ChemDiv3_002406 Cc1ccc2nc(NCCC(=O)O)nc(c3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N09 compound treatment 0.185 -0.00991 -0.29 0.191 -0.0042 -0.23 -0.3662 -0.9948 3022166 ChemDiv3_002407 Cc1cc(C)n(/N=C/c2ccccc2O)c(=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N10 compound treatment 0.223 0.0281 0.81 0.223 0.0278 1.54 1.6602 0.9551 1701080 ChemDiv3_002408 CCCOC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N11 compound treatment 0.203 0.00809 0.23 0.194 -0.0012 -0.07 0.118 0.4865 1143106 ChemDiv3_002409 Oc1ccc(NC(=S)NC(=O)c2ccccc2)cc1c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N12 compound treatment 0.18 -0.0149 -0.43 0.186 -0.0092 -0.51 -0.6637 -0.9964 3119681 ChemDiv3_002410 COc1ccc(cc1)c2nn(cc2/C=N/O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N13 compound treatment 0.191 -0.00391 -0.11 0.188 -0.0072 -0.4 -0.3613 -0.8728 3119839 ChemDiv3_002411 CCOC(=O)c1ccc(/C=N/O)[n+](Cc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N14 compound treatment 0.19 -0.00491 -0.14 0.189 -0.0062 -0.34 -0.3426 -0.9232 1525956 ChemDiv3_002412 COc1nnc(c2ccc(C)c(c2)S(=O)(=O)N(C)C)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N15 compound treatment 0.189 -0.00591 -0.17 0.202 0.0068 0.38 0.1457 0.3527 3119840 ChemDiv3_002413 CC1=NN(C(=O)c2ccccc2)C(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N16 compound treatment 0.177 -0.0179 -0.52 0.186 -0.0092 -0.51 -0.7249 -1.0 1151489 ChemDiv3_002414 Nc1c(NC2CCN(Cc3ccccc3)CC2)c4ccccc4oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N17 compound treatment 0.192 -0.00291 -0.08 0.195 -2.0E-4 -0.01 -0.0671 -0.7936 1129246 ChemDiv3_002415 CC(C)C(=O)Nc1cccc(c1)c2nc3ncccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N18 compound treatment 0.218 0.0231 0.67 0.214 0.0188 1.04 1.2062 0.9767 3119841 ChemDiv3_002416 COc1cc(/C=C\2/C(=O)NC(=S)N(CC=C)C2=O)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N19 compound treatment 0.192 -0.00291 -0.08 0.189 -0.0062 -0.34 -0.3018 -0.8547 1662903 ChemDiv3_002417 Brc1ccc(cc1)C(=O)NCC2(CCOCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N20 compound treatment 0.214 0.0191 0.55 0.247 0.0518 2.87 2.4158 0.8278 1235375 ChemDiv3_002418 CCOC(=O)c1c2CCCc2c(=S)sc1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N21 compound treatment 0.188 -0.00691 -0.2 0.188 -0.0072 -0.4 -0.4224 -0.9486 3119842 ChemDiv3_002419 Oc1ccc2ccccc2c1/C=N/S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N22 compound treatment 0.168 -0.0269 -0.78 0.212 0.0168 0.93 0.1089 0.09 1505560 ChemDiv3_002420 O=C(N1CCCc2ccccc12)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N23 mock treatment 0.193 -0.00191 -0.05 0.195 -2.0E-4 -0.01 -0.0467 -0.8328 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 N24 mock treatment 0.194 -9.06E-4 -0.03 0.199 0.0038 0.21 0.1302 0.6145 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O01 compound treatment 0.241 0.0461 1.33 0.196 8.0E-4 0.04 0.9707 0.7303 1293078 ChemDiv3_002421 COC(=O)c1c(oc2c1cc(NS(=O)(=O)c3ccc(C)cc3)c4ccccc24)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O02 compound treatment 0.2 0.00509 0.15 0.198 0.0028 0.15 0.2134 0.9996 3119843 ChemDiv3_002422 Cn1c2ccc(Br)cc2c3nnc(SCC(=O)NC4=NC(=O)CS4)nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O03 compound treatment 0.19 -0.00491 -0.14 0.191 -0.0042 -0.23 -0.2643 -0.9716 2083303 ChemDiv3_002423 Clc1cccc(Cl)c1N2C(=O)Cc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O04 compound treatment 0.175 -0.0199 -0.57 0.156 -0.0392 -2.17 -1.9394 -0.8644 1629745 ChemDiv3_002424 O=C(CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O05 compound treatment 0.198 0.00309 0.09 0.198 0.0028 0.15 0.1726 0.9656 1526005 ChemDiv3_002425 Cc1ccc2nsnc2c1NC(=O)Cc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O06 compound treatment 0.202 0.00709 0.2 0.21 0.0148 0.82 0.7236 0.8573 1529777 ChemDiv3_002426 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccc(C)cc3)C(=O)Nc4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O07 compound treatment 0.204 0.00909 0.26 0.208 0.0128 0.71 0.6861 0.9086 1225607 ChemDiv3_002427 Cc1ccc2nsnc2c1NC(=O)COc3ccc(Cl)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O08 compound treatment 0.266 0.0711 2.05 0.252 0.0568 3.14 3.6712 0.9785 1350277 ChemDiv3_002428 Oc1cc(NC(=O)c2ccccc2)ccc1c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O09 compound treatment 0.176 -0.0189 -0.54 0.18 -0.0152 -0.84 -0.98 -0.9779 1230226 ChemDiv3_002429 CSc1ccccc1NC(=O)CSc2nc3cc(C)ccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O10 compound treatment 0.268 0.0731 2.11 0.248 0.0528 2.92 3.5554 0.9871 3022167 ChemDiv3_002430 CC/N=C/1\S/C(=C\c2ccc(o2)c3cccc(c3)C(=O)O)/C(=O)N1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O11 compound treatment 0.169 -0.0259 -0.75 0.166 -0.0292 -1.62 -1.6704 -0.9385 1057726 ChemDiv3_002431 Cc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O12 compound treatment 0.212 0.0171 0.49 0.196 8.0E-4 0.04 0.3797 0.7675 3022168 ChemDiv3_002432 C/C(=N\N)/c1c(c2ccccc2)c3cc(C)ccc3[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O13 compound treatment 0.17 -0.0249 -0.72 0.177 -0.0182 -1.01 -1.2197 -0.9862 3119844 ChemDiv3_002433 CN(C)c1cc(/N=C/2\CCCN2c3ccccc3)c4ccccc4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O14 compound treatment 0.196 0.00109 0.03 0.187 -0.0082 -0.45 -0.2985 -0.6564 1039999 ChemDiv3_002434 Cc1nc(N)nc(O)c1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O15 compound treatment 0.195 9.38E-5 0.0 0.19 -0.0052 -0.29 -0.2015 -0.7004 3119845 ChemDiv3_002435 CCC(CC)C(=O)N1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O16 compound treatment 0.318 0.123 3.55 0.253 0.0578 3.2 4.7701 0.9987 3022169 ChemDiv3_002436 Cc1ccc(C)n1c2ccc(Oc3ccc(Br)cc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O17 compound treatment 0.262 0.0671 1.93 0.253 0.0578 3.2 3.6288 0.971 3119846 ChemDiv3_002437 Cc1cc(C)cc(c1)N2C(=O)/C(=C\c3ccc(cc3)N4CCCCC4)/C(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O18 compound treatment 0.126 -0.0689 -1.99 0.126 -0.0692 -3.83 -4.1117 -0.9533 1241829 ChemDiv3_002438 Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O19 compound treatment 0.33 0.135 3.89 0.288 0.0928 5.13 6.384 0.9907 3022170 ChemDiv3_002439 CCOC(=O)C1=CN(C=C(C1c2cccs2)C(=O)OCC)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O20 compound treatment 0.2 0.00509 0.15 0.2 0.0048 0.27 0.2916 0.9609 1582713 ChemDiv3_002440 COC(=O)c1cc(=O)n2c3ccccc3nc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O21 compound treatment 0.19 -0.00491 -0.14 0.19 -0.0052 -0.29 -0.3034 -0.9465 1694119 ChemDiv3_002441 CSc1nc(N2CCCCC2)c3CCCCc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O22 compound treatment 0.187 -0.00791 -0.23 0.19 -0.0052 -0.29 -0.3646 -0.9933 3119847 ChemDiv3_002442 N/C(=N\C(=O)Nc1ccc(F)cc1)/N=c/2\[nH]c(=O)c3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O23 mock treatment 0.19 -0.00491 -0.14 0.181 -0.0142 -0.79 -0.6556 -0.8212 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 O24 mock treatment 0.206 0.0111 0.32 0.202 0.0068 0.38 0.4921 0.9967 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P01 compound treatment 0.249 0.0541 1.56 0.233 0.0378 2.09 2.5814 0.9895 1505657 ChemDiv3_002443 CCc1ccccc1N(CC(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P02 compound treatment 0.375 0.18 5.19 0.394 0.199 11.0 11.4483 0.9413 3119848 ChemDiv3_002444 CN(C)/C=C\1/C=C(OC1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P03 compound treatment 0.22 0.0251 0.72 0.226 0.0308 1.7 1.7164 0.9272 3119849 ChemDiv3_002445 C/C(=C\c1ccccc1)/C=C/2\SC(=S)N(CCC(=O)NC3CCCCC3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P04 compound treatment 0.207 0.0121 0.35 0.202 0.0068 0.38 0.5125 0.9993 1639497 ChemDiv3_002446 Cc1c(sc2ncn(Cc3ccccc3F)c(=O)c12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P05 compound treatment 0.204 0.00909 0.26 0.204 0.0088 0.49 0.5296 0.9578 1580858 ChemDiv3_002447 Clc1ccc(NC(=S)NCCN2CCOCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P06 compound treatment 0.213 0.0181 0.52 0.21 0.0148 0.82 0.9478 0.9763 3022171 ChemDiv3_002448 CCn1c(C(=O)O)c(CC(=O)Nc2ccccc2F)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P07 compound treatment 0.196 0.00109 0.03 0.198 0.0028 0.15 0.1318 0.8339 3119850 ChemDiv3_002449 COc1ccc(cc1)C2C3C(=O)c4ccccc4C3=NC5=C2C(=O)CCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P08 compound treatment 0.185 -0.00991 -0.29 0.177 -0.0182 -1.01 -0.914 -0.8732 1741530 ChemDiv3_002450 CC(Nc1nc(c2ccccc2)c3cc(Br)ccc3n1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P09 compound treatment 0.206 0.0111 0.32 0.207 0.0118 0.65 0.6878 0.946 3022172 ChemDiv3_002451 COc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P10 compound treatment 0.155 -0.0399 -1.15 0.154 -0.0412 -2.28 -2.4252 -0.9498 1589009 ChemDiv3_002452 CC1CN(Cc2c(O)ccc3c4ccccc4c(=O)oc23)CC(C)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P11 compound treatment 0.236 0.0411 1.18 0.213 0.0178 0.98 1.5339 0.9958 1642564 ChemDiv3_002453 Fc1ccc(cc1)C(=O)NC(=S)Nc2ccc(cc2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P12 compound treatment 0.191 -0.00391 -0.11 0.181 -0.0142 -0.79 -0.6352 -0.8003 3119851 ChemDiv3_002454 Fc1ccc(cc1)c2nn(cc2/C=N\Cc3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P13 compound treatment 0.217 0.0221 0.64 0.208 0.0128 0.71 0.9511 0.9986 3022173 ChemDiv3_002455 OC(=O)CCC(=O)N1N=C(CC1c2ccccc2F)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P14 compound treatment 0.21 0.0151 0.44 0.22 0.0248 1.37 1.2779 0.8877 1129324 ChemDiv3_002456 CCn1c(C)nc2cc(ccc12)S(=O)(=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P15 compound treatment 0.209 0.0141 0.41 0.204 0.0088 0.49 0.6315 0.9959 3119852 ChemDiv3_002457 CC1=NN(c2nc3ccccc3s2)C(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P16 compound treatment 0.199 0.00409 0.12 0.194 -0.0012 -0.07 0.0365 0.2695 1463659 ChemDiv3_002458 O=c1oc2ccccc2c3n(CCN4CCCC4)cnc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P17 compound treatment 0.186 -0.00891 -0.26 0.188 -0.0072 -0.4 -0.4632 -0.9774 3119853 ChemDiv3_002459 COC(=O)/C(=C/C=C/c1ccccc1)/NC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P18 compound treatment 0.199 0.00409 0.12 0.206 0.0108 0.6 0.506 0.8307 3022283 ChemDiv3_002460 CCOC(=O)c1ccc(cc1)n2c(C)cc(/C=N/O)c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P19 compound treatment 0.167 -0.0279 -0.8 0.171 -0.0242 -1.34 -1.5155 -0.9703 1416964 ChemDiv3_002461 CC(OC(=O)C1=C(C)NC(=O)NC1c2cccc(Br)c2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P20 compound treatment 0.21 0.0151 0.44 0.193 -0.0022 -0.12 0.2215 0.4904 1631242 ChemDiv3_002462 O=c1[nH]cnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P21 compound treatment 0.129 -0.0659 -1.9 0.131 -0.0642 -3.55 -3.855 -0.957 1661864 ChemDiv3_002463 CC1(C)CC(=O)C(C2c3ccccc3Oc4ccccc24)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P22 compound treatment 0.2 0.00509 0.15 0.214 0.0188 1.04 0.8393 0.799 3119995 ChemDiv3_002464 Cc1cccc(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/Nc3nc(C)cc(C)n3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P23 mock treatment 0.223 0.0281 0.81 0.224 0.0288 1.59 1.6993 0.9507 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2007 P24 mock treatment 0.227 0.0321 0.93 0.23 0.0348 1.93 2.0156 0.9436 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A01 compound treatment 0.216 0.0209 0.6 0.208 0.0103 0.57 0.8301 0.9996 3022284 ChemDiv3_002465 COc1ccc(cc1)C2CC(=O)C=C(C2)NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A02 compound treatment 0.213 0.0179 0.52 0.23 0.0323 1.79 1.6296 0.8757 3022285 ChemDiv3_002466 Cc1ccc2C(CC(=O)Oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A03 compound treatment 0.203 0.00794 0.23 0.225 0.0273 1.51 1.2302 0.805 3119996 ChemDiv3_002467 Cc1cc2nc(SCc3ccc(F)cc3)[nH]c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A04 compound treatment 0.218 0.0229 0.66 0.207 0.00931 0.52 0.8317 0.9924 3119997 ChemDiv3_002468 C(Cn/1c(cs\c1=N/c2ccccc2)c3ccccc3)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A05 compound treatment 0.236 0.0409 1.18 0.217 0.0193 1.07 1.5898 0.9988 3022286 ChemDiv3_002469 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)S(=O)(=O)Nc3cnc4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A06 compound treatment 0.215 0.0199 0.57 0.217 0.0193 1.07 1.1618 0.9577 3119998 ChemDiv3_002470 CC(C)(C)N(Cc1ccccc1)C(=O)CCCN2C(=O)/C(=C/c3cccs3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A07 compound treatment 0.207 0.0119 0.34 0.222 0.0243 1.35 1.1944 0.8603 3119999 ChemDiv3_002471 O=C(N/C(=C/c1ccccc1)/C(=O)N2CCCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A08 compound treatment 0.241 0.0459 1.32 0.237 0.0393 2.18 2.4742 0.9717 3022287 ChemDiv3_002472 Cc1cc(/C=C/2\NC(=O)NC2=O)c(C)n1c3ccccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A09 compound treatment 0.209 0.0139 0.4 0.208 0.0103 0.57 0.6874 0.9853 3120000 ChemDiv3_002473 Cc1ccc(CSc2ncnc3sc4CCCc4c23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A10 compound treatment 0.197 0.00194 0.06 0.2 0.00231 0.13 0.1298 0.9309 3022288 ChemDiv3_002474 CN(C1CCC(CC1O)C2OCCO2)C(=S)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A11 compound treatment 0.217 0.0219 0.63 0.208 0.0103 0.57 0.8504 0.9987 3120001 ChemDiv3_002475 Cn1c(SC/C=C/c2ccccc2)nc3sc4CCCCc4c3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A12 compound treatment 0.239 0.0439 1.27 0.231 0.0333 1.84 2.1987 0.9832 1445905 ChemDiv3_002476 O=C(NC(=S)c1c(cc2ccccn12)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A13 compound treatment 0.216 0.0209 0.6 0.22 0.0223 1.23 1.2995 0.9458 3022338 ChemDiv3_002477 CCN1C=C(C(C(=C1)C(=O)OC)c2cc3OCOc3cc2Br)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A14 compound treatment 0.227 0.0319 0.92 0.218 0.0203 1.12 1.4455 0.9951 1530239 ChemDiv3_002478 CCCc1c(N)c2c3CCCCCc3sc2nc1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A15 compound treatment 0.217 0.0219 0.63 0.208 0.0103 0.57 0.8504 0.9987 3022339 ChemDiv3_002479 Cc1ccc(cc1)C2=CC(=O)C=CC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A16 compound treatment 0.215 0.0199 0.57 0.233 0.0353 1.95 1.7878 0.8779 1619080 ChemDiv3_002480 Clc1ccc(cc1)n2ncnc2c3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A17 compound treatment 0.196 9.35E-4 0.03 0.219 0.0213 1.18 0.8528 0.7231 1730891 ChemDiv3_002481 O=C(NC(=S)Nc1ccc(cc1)N2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A18 compound treatment 0.221 0.0259 0.75 0.228 0.0303 1.68 1.7144 0.9337 3120002 ChemDiv3_002482 CCn1ncc(/C=N/O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A19 compound treatment 0.193 -0.00206 -0.06 0.214 0.0163 0.9 0.596 0.6591 3120003 ChemDiv3_002483 COC(=O)C/1=C(C)NC(=O)\C1=C/c2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A20 compound treatment 0.214 0.0189 0.55 0.203 0.00531 0.29 0.5937 0.9578 3022340 ChemDiv3_002484 Cc1cc(C)nc(SCC(=O)c2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A21 compound treatment 0.237 0.0419 1.21 0.221 0.0233 1.29 1.7667 0.9995 3120004 ChemDiv3_002485 COC(=O)C/1=C(C)N(Cc2ccc(OC)cc2)C(=O)\C1=C/c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A22 compound treatment 0.198 0.00294 0.08 0.204 0.00631 0.35 0.3067 0.8537 1588114 ChemDiv3_002486 COc1ccc(CNCc2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A23 mock treatment 0.239 0.0439 1.27 0.236 0.0383 2.12 2.3943 0.9697 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 A24 mock treatment 0.261 0.0659 1.9 0.239 0.0413 2.29 2.96 0.9958 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B01 compound treatment 0.207 0.0119 0.34 0.21 0.0123 0.68 0.7249 0.95 1211077 ChemDiv3_002487 NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B02 compound treatment 0.215 0.0199 0.57 0.223 0.0253 1.4 1.3965 0.9226 3022341 ChemDiv3_002488 COc1cc(OC)cc(c1)C(=O)/N=C(\N)/Nc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B03 compound treatment 0.179 -0.0161 -0.46 0.192 -0.00569 -0.31 -0.55 -0.9823 1865468 ChemDiv3_002489 Clc1cccc(c1)C(=O)Nc2cccc(c2)c3cn4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B04 compound treatment 0.191 -0.00406 -0.12 0.204 0.00631 0.35 0.164 0.4454 1442941 ChemDiv3_002490 CCn1cc(C(=O)NN)c(=O)c2cc(F)c(cc12)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B05 compound treatment 0.196 9.35E-4 0.03 0.221 0.0233 1.29 0.9311 0.7217 1645148 ChemDiv3_002491 Cc1ccc(cc1S(=O)(=O)N2CCCCC2)c3nnc(Nc4ccccc4)c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B06 compound treatment 0.182 -0.0131 -0.38 0.196 -0.00169 -0.09 -0.3324 -0.8567 1255255 ChemDiv3_002492 CCOC(=O)C1=C(C)NC(=C(C#N)C1c2ccccc2)SCC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B07 compound treatment 0.192 -0.00306 -0.09 0.211 0.0133 0.74 0.4583 0.6179 1611146 ChemDiv3_002493 Cc1ccc(NS(=O)(=O)CC2(CCC3CC2=O)C3(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B08 compound treatment 0.198 0.00294 0.08 0.214 0.0163 0.9 0.698 0.77 3120005 ChemDiv3_002494 CSc1nc2sc3CC(CCc3c2c4nncn14)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B09 compound treatment 0.203 0.00794 0.23 0.208 0.0103 0.57 0.5651 0.9195 1227402 ChemDiv3_002495 CCOc1ccc(cc1)c2nc3n(nc(C)c3c4cc(OC)c(OC)cc24)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B10 compound treatment 0.204 0.00894 0.26 0.201 0.00331 0.18 0.3116 0.9861 3120006 ChemDiv3_002496 O=P(CCNCc1cccnc1)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B11 compound treatment 0.202 0.00694 0.2 0.205 0.00731 0.4 0.4274 0.9472 1162676 ChemDiv3_002497 Cc1[nH]c(=S)[nH]c(=O)c1Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B12 compound treatment 0.201 0.00594 0.17 0.191 -0.00669 -0.37 -0.1408 -0.3452 1594508 ChemDiv3_002498 NS(=O)(=O)c1ccc(NC(=O)CC2SC(=O)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B13 compound treatment 0.258 0.0629 1.81 0.249 0.0513 2.84 3.2901 0.9766 3120007 ChemDiv3_002499 COc1ccc2ccc(OC)c(/C=C/3\NC(=S)N(C)C3=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B14 compound treatment 0.212 0.0169 0.49 0.21 0.0123 0.68 0.8268 0.9866 3022342 ChemDiv3_002500 COc1ccccc1/C=C/2\C(=NOC2=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B15 compound treatment 0.195 -6.45E-5 0.0 0.209 0.0113 0.63 0.4412 0.705 1365037 ChemDiv3_002501 Cn1c(=O)n(C)c2ncn(CC(=O)NCc3ccco3)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B16 compound treatment 0.209 0.0139 0.4 0.211 0.0133 0.74 0.8048 0.9594 3022343 ChemDiv3_002502 COc1ccc2ccccc2c1C=C3C(=O)OC4(CCCC4)OC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B17 compound treatment 0.195 -6.45E-5 0.0 0.219 0.0213 1.18 0.8324 0.706 3120008 ChemDiv3_002503 CN(C)c1ccc(/C=C(/NC(=O)c2cccc(C)c2)\C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B18 compound treatment 0.193 -0.00206 -0.06 0.213 0.0153 0.85 0.5569 0.6558 1183856 ChemDiv3_002504 COC(=O)COc1ccc2c(C)c(C)c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B19 compound treatment 0.211 0.0159 0.46 0.222 0.0243 1.35 1.2759 0.8977 1686688 ChemDiv3_002505 Cc1[nH]c2cc(C)ccc2c1C(=O)CSc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B20 compound treatment 0.193 -0.00206 -0.06 0.21 0.0123 0.68 0.4396 0.6429 1707473 ChemDiv3_002506 CCc1cc2c3CCCCc3c(=O)oc2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B21 compound treatment 0.194 -0.00106 -0.03 0.205 0.00731 0.4 0.2643 0.6516 1310201 ChemDiv3_002507 CCCCN(CC)c1ncnc2c1sc3nc(N4CCOCC4)c5COC(C)(C)Cc5c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B22 compound treatment 0.194 -0.00106 -0.03 0.197 -6.9E-4 -0.04 -0.0487 -0.9942 3022344 ChemDiv3_002508 Clc1ccc(/C=N/CC2COc3ccccc3O2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B23 mock treatment 0.186 -0.00906 -0.26 0.204 0.00631 0.35 0.0621 0.1425 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 B24 mock treatment 0.226 0.0309 0.89 0.199 0.00131 0.07 0.6818 0.7621 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C01 compound treatment 0.187 -0.00806 -0.23 0.186 -0.0117 -0.65 -0.6217 -0.9046 3120009 ChemDiv3_002509 CCNC(=S)N1CCN(CCNC=C2C(=O)CC(CC2=O)c3ccccc3)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C02 compound treatment 0.186 -0.00906 -0.26 0.199 0.00131 0.07 -0.1335 -0.4923 1331130 ChemDiv3_002510 COc1cc2CCN(C(C)c2cc1OC)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C03 compound treatment 0.185 -0.0101 -0.29 0.194 -0.00369 -0.2 -0.3495 -0.9852 3022345 ChemDiv3_002511 COc1cc(/C=c/2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C04 compound treatment 0.255 0.0599 1.73 0.282 0.0843 4.66 4.5201 0.9087 3120010 ChemDiv3_002512 CCOC(=O)c1s/c(=N\c2ccccc2)/n(Cc3ccccc3)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C05 compound treatment 0.147 -0.0481 -1.39 0.173 -0.0247 -1.37 -1.9455 -1.0 1700810 ChemDiv3_002513 Brc1ccc2c3CN(COc3ccc2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C06 compound treatment 0.233 0.0379 1.09 0.232 0.0343 1.9 2.1155 0.9657 3120011 ChemDiv3_002514 CC(=O)Oc1cc(c2cccc(c2)C(F)(F)F)c3oc(=O)sc3c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C07 compound treatment 0.189 -0.00606 -0.17 0.192 -0.00569 -0.31 -0.3462 -0.9615 3120152 ChemDiv3_002515 COc1ccc(/C=C(/NC(=O)c2ccccc2)\C(=O)N3CC(C)OC(C)C3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C08 compound treatment 0.186 -0.00906 -0.26 0.201 0.00331 0.18 -0.0552 -0.1731 1521895 ChemDiv3_002516 CCOC(=O)c1sc(NC(=S)NC(=O)c2cc3ccccc3o2)nc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C09 compound treatment 0.181 -0.0141 -0.41 0.193 -0.00469 -0.26 -0.4701 -0.9768 3120153 ChemDiv3_002517 COC(=O)c1ccc(cc1)n2c(C)cc(C(=O)CSc3ncnc4sc5CCCc5c34)c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C10 compound treatment 0.246 0.0509 1.47 0.244 0.0463 2.56 2.8499 0.9651 1371781 ChemDiv3_002518 CC(=C)CNc1nc(c(s1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C11 compound treatment 0.179 -0.0161 -0.46 0.184 -0.0137 -0.76 -0.863 -0.9721 1255378 ChemDiv3_002519 Cc1ccc(C)c(c1)C(=O)CSc2nc(O)c3c(C)cc(C)nc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C12 compound treatment 0.202 0.00694 0.2 0.21 0.0123 0.68 0.623 0.8776 3022380 ChemDiv3_002520 CC(C)CSc1nnc2sc3ccccc3n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C13 compound treatment 0.186 -0.00906 -0.26 0.191 -0.00669 -0.37 -0.4465 -0.9855 3022381 ChemDiv3_002521 c1ccc(cc1)c2nnc(o2)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C14 compound treatment 0.18 -0.0151 -0.43 0.188 -0.00969 -0.54 -0.6861 -0.9945 1304656 ChemDiv3_002522 CCCCn1cnc2sc3CCCCCc3c2c1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C15 compound treatment 0.19 -0.00506 -0.15 0.185 -0.0127 -0.7 -0.5997 -0.8362 3022382 ChemDiv3_002523 Oc1ccccc1C2=Nc3ccccc3N=C(C2)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C16 compound treatment 0.182 -0.0131 -0.38 0.187 -0.0107 -0.59 -0.6845 -0.9762 3120154 ChemDiv3_002524 Clc1ccc(cc1)c2ncnn2c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C17 compound treatment 0.184 -0.0111 -0.32 0.187 -0.0107 -0.59 -0.6437 -0.958 1362206 ChemDiv3_002525 COc1cccc(c1)C(=O)CCN2CCC(C2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C18 compound treatment 0.183 -0.0121 -0.35 0.186 -0.0117 -0.65 -0.7032 -0.9576 3022383 ChemDiv3_002526 COC(=O)c1sc(=S)n(C)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C19 compound treatment 0.16 -0.0351 -1.01 0.194 -0.00369 -0.2 -0.859 -0.8331 3022384 ChemDiv3_002527 COC(=O)C/1=C(C)N(C)C(=O)\C1=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C20 compound treatment 0.197 0.00194 0.06 0.205 0.00731 0.4 0.3255 0.7971 3120155 ChemDiv3_002528 O=C(CSc1nsc(SCC(=O)c2ccccc2)n1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C21 compound treatment 0.182 -0.0131 -0.38 0.217 0.0193 1.07 0.4892 0.4319 3120156 ChemDiv3_002529 COC(=O)C/1=C(C)N(C(=O)\C1=C/c2cccc(OC)c2O)c3ccccc3F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C22 compound treatment 0.123 -0.0721 -2.08 0.188 -0.00969 -0.54 -1.8478 -0.8614 1130726 ChemDiv3_002530 Cc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C23 mock treatment 0.177 -0.0181 -0.52 0.187 -0.0107 -0.59 -0.7864 -0.998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 C24 mock treatment 0.193 -0.00206 -0.06 0.197 -6.9E-4 -0.04 -0.0691 -0.9769 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D01 compound treatment 0.22 0.0249 0.72 0.204 0.00631 0.35 0.7551 0.945 1299227 ChemDiv3_002531 Cc1cc(C)nc(NS(=O)(=O)c2ccc(Br)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D02 compound treatment 0.197 0.00194 0.06 0.207 0.00931 0.52 0.4037 0.7791 1787887 ChemDiv3_002532 COc1ccc(CC(=O)N2c3ccccc3CCc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D03 compound treatment 0.176 -0.0191 -0.55 0.169 -0.0287 -1.59 -1.511 -0.8995 1865477 ChemDiv3_002533 CCCC(=O)Nc1ccc(cc1)c2cn3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D04 compound treatment 0.202 0.00694 0.2 0.204 0.00631 0.35 0.3882 0.965 3120157 ChemDiv3_002534 O=C(CSC(=S)N1CCSCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D05 compound treatment 0.176 -0.0191 -0.55 0.182 -0.0157 -0.87 -1.0024 -0.9757 1175376 ChemDiv3_002535 CNC(=O)COc1ccc(Nc2nnc(c3ccc(C)cc3)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D06 compound treatment 0.186 -0.00906 -0.26 0.193 -0.00469 -0.26 -0.3682 -1.0 3022385 ChemDiv3_002536 COc1ccc(/N=C/c2cc(\C=N\c3ccc(OC)cc3)c(s2)S(=O)(=O)C(C)(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D07 compound treatment 0.193 -0.00206 -0.06 0.198 3.1E-4 0.02 -0.0299 -0.4833 1534598 ChemDiv3_002537 CCCCn1c2ncnc(N)c2c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D08 compound treatment 0.189 -0.00606 -0.17 0.189 -0.00869 -0.48 -0.4636 -0.9062 3022386 ChemDiv3_002538 CCCCn1c(S)nc2sc3CCCCc3c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D09 compound treatment 0.186 -0.00906 -0.26 0.2 0.00231 0.13 -0.0944 -0.3244 1494476 ChemDiv3_002539 CC1=CCC2C(C1)C(=O)N(C2=O)c3ccc(cc3)C(=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D10 compound treatment 0.192 -0.00306 -0.09 0.195 -0.00269 -0.15 -0.1677 -0.969 1479378 ChemDiv3_002540 CC1C=C(C)CC(C1C(=O)O)C(=O)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D11 compound treatment 0.192 -0.00306 -0.09 0.2 0.00231 0.13 0.0279 0.1798 3120158 ChemDiv3_002541 Cc1cc(=O)[nH]c(SCC2COC3(CCCCC3)O2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D12 compound treatment 0.197 0.00194 0.06 0.191 -0.00669 -0.37 -0.2223 -0.5938 1258764 ChemDiv3_002542 Oc1ccc(cc1)C(=O)OCCN2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D13 compound treatment 0.181 -0.0141 -0.41 0.203 0.00531 0.29 -0.0789 -0.1576 1556785 ChemDiv3_002543 O=C(N(Cc1ccccc1)c2ccccn2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D14 compound treatment 0.194 -0.00106 -0.03 0.182 -0.0157 -0.87 -0.6355 -0.7316 3120159 ChemDiv3_002544 CC1=C(C(NC(=S)N1)c2cccs2)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D15 compound treatment 0.193 -0.00206 -0.06 0.197 -6.9E-4 -0.04 -0.0691 -0.9769 1223419 ChemDiv3_002545 Cn1c(=O)n(C)c2ncn(CC(=O)Nc3ccncc3)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D16 compound treatment 0.2 0.00494 0.14 0.2 0.00231 0.13 0.191 0.9986 3120160 ChemDiv3_002546 COC(=O)c1cccc(c1)c2ccc(C=C3C(=O)OC(OC3=O)c4ccccc4)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D17 compound treatment 0.192 -0.00306 -0.09 0.196 -0.00169 -0.09 -0.1286 -0.9996 3022387 ChemDiv3_002547 CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C(\C)/N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D18 compound treatment 0.191 -0.00406 -0.12 0.198 3.1E-4 0.02 -0.0707 -0.5971 1572990 ChemDiv3_002548 Cc1c(Cc2ccccc2)c(=O)oc3cc(OCc4ccc(cc4)C(=O)O)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D19 compound treatment 0.173 -0.0221 -0.64 0.174 -0.0237 -1.31 -1.3765 -0.9448 1725504 ChemDiv3_002549 Cc1[nH]c2cc(C)ccc2c1C(=O)CNc3nncs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D20 compound treatment 0.184 -0.0111 -0.32 0.201 0.00331 0.18 -0.096 -0.261 1194891 ChemDiv3_002550 CCc1cc2c3CCCCc3c(=O)oc2cc1OCC(=O)OC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D21 compound treatment 0.189 -0.00606 -0.17 0.187 -0.0107 -0.59 -0.5418 -0.8785 3120161 ChemDiv3_002551 Cc1ccc2c(C)nc(NC3=NC(CC(=O)N3)C(=O)Nc4ccc(Cl)c(Cl)c4)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D22 compound treatment 0.192 -0.00306 -0.09 0.198 3.1E-4 0.02 -0.0503 -0.5592 3022388 ChemDiv3_002552 CN(C)c1ccc(/C=N/CC2COc3ccccc3O2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D23 mock treatment 0.189 -0.00606 -0.17 0.193 -0.00469 -0.26 -0.3071 -0.9815 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 D24 mock treatment 0.194 -0.00106 -0.03 0.195 -0.00269 -0.15 -0.1269 -0.8353 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E01 compound treatment 0.22 0.0249 0.72 0.234 0.0363 2.01 1.9288 0.904 3120162 ChemDiv3_002553 CCc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E02 compound treatment 0.193 -0.00206 -0.06 0.204 0.00631 0.35 0.2048 0.5783 3022389 ChemDiv3_002554 Cc1cc(=O)oc(C)c1C(=O)Nc2ccccc2C(=O)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E03 compound treatment 0.219 0.0239 0.69 0.239 0.0413 2.29 2.104 0.8813 3120163 ChemDiv3_002555 CCOc1cc(/C=C\2/C(=O)N(C(=S)N(C2=O)c3ccc(C)c(C)c3)c4ccccc4)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E04 compound treatment 0.197 0.00194 0.06 0.216 0.0183 1.01 0.7558 0.7449 3022390 ChemDiv3_002556 CC(C)n/1c(cs\c1=N/c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E05 compound treatment 0.196 9.35E-4 0.03 0.205 0.00731 0.4 0.3051 0.7526 3120164 ChemDiv3_002557 CN(C)c1ccc2c3c(ccc(N(C)C)c13)[C@@](O)(O[C@]2(O)C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E06 compound treatment 0.238 0.0429 1.24 0.257 0.0593 3.28 3.1955 0.9111 1542419 ChemDiv3_002558 CCc1ccc(cc1)S(=O)(=O)N2CCSC2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E07 compound treatment 0.19 -0.00506 -0.15 0.222 0.0243 1.35 0.8479 0.6267 3120165 ChemDiv3_002559 COc1ccc(/C=C(/NC(=O)c2ccccc2)\C(=O)N3CC4(C)CC3CC(C)(C)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E08 compound treatment 0.192 -0.00306 -0.09 0.209 0.0113 0.63 0.38 0.6013 1526755 ChemDiv3_002560 O=C(NC(=S)Nc1ccc(cc1)c2nc3ccccc3o2)c4cc5ccccc5o4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E09 compound treatment 0.204 0.00894 0.26 0.203 0.00531 0.29 0.3899 0.9978 1316885 ChemDiv3_002561 CC(C)c1ccc(cc1)c2csc3ncnc(Oc4cccc(NC(=O)C)c4)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E10 compound treatment 0.19 -0.00506 -0.15 0.218 0.0203 1.12 0.6914 0.6101 3022391 ChemDiv3_002562 CC(C)(C)N1CCN(C1=O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E11 compound treatment 0.213 0.0179 0.52 0.206 0.00831 0.46 0.6907 0.9983 3120166 ChemDiv3_002563 CCOc1cc(/C=C/c2ccccc2OC)cc(=O)c3c(C)oc(C)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E12 compound treatment 0.188 -0.00706 -0.2 0.192 -0.00569 -0.31 -0.3666 -0.9778 1320812 ChemDiv3_002564 Cc1ccc(cc1)S(=O)(=O)NC(=O)Oc2cccc3cccnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E13 compound treatment 0.216 0.0209 0.6 0.236 0.0383 2.12 1.9255 0.8737 3120167 ChemDiv3_002565 N=C/1N2N=C(SC2=NC(=O)\C1=C/c3ccco3)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E14 compound treatment 0.173 -0.0221 -0.64 0.171 -0.0267 -1.48 -1.4939 -0.9291 1465230 ChemDiv3_002566 COc1ccc(cc1)c2oc3ncn(CC(C)C)c(=N)c3c2c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E15 compound treatment 0.232 0.0369 1.06 0.207 0.00931 0.52 1.117 0.9445 3022392 ChemDiv3_002567 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E16 compound treatment 0.199 0.00394 0.11 0.196 -0.00169 -0.09 0.0141 0.0959 3120168 ChemDiv3_002568 COc1ccc(cc1)n2ncnc2c3ccc(Cl)cc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E17 compound treatment 0.202 0.00694 0.2 0.189 -0.00869 -0.48 -0.1986 -0.3815 3022431 ChemDiv3_002569 O=C1CC(CN1Cc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E18 compound treatment 0.181 -0.0141 -0.41 0.17 -0.0277 -1.53 -1.37 -0.8645 3117887 ChemDiv3_002570 COC(=O)c1sc(=S)n(c1C)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E19 compound treatment 0.195 -6.45E-5 0.0 0.193 -0.00469 -0.26 -0.1848 -0.7122 1664411 ChemDiv3_002571 OC(=O)CN(CCc1ccccc1)S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E20 compound treatment 0.204 0.00894 0.26 0.215 0.0173 0.96 0.8594 0.8665 1431891 ChemDiv3_002572 Nc1c(sc2nc3CCCc3cc12)C(=O)Nc4ccc5ccccc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E21 compound treatment 0.245 0.0499 1.44 0.253 0.0553 3.06 3.1817 0.9408 3117888 ChemDiv3_002573 OC(=O)COc1ccc(/C=C/2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E22 compound treatment 0.188 -0.00706 -0.2 0.202 0.00431 0.24 0.0247 0.0786 3022432 ChemDiv3_002574 CCN1C(=O)S/C(=C\c2ccc3OCOc3c2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E23 mock treatment 0.187 -0.00806 -0.23 0.2 0.00231 0.13 -0.074 -0.2788 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 E24 mock treatment 0.194 -0.00106 -0.03 0.2 0.00231 0.13 0.0687 0.5225 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F01 compound treatment 0.209 0.0139 0.4 0.212 0.0143 0.79 0.8439 0.9505 1533782 ChemDiv3_002575 CCOC(=O)C1CCCN(C1)C(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F02 compound treatment 0.208 0.0129 0.37 0.205 0.00731 0.4 0.5496 0.9992 3022433 ChemDiv3_002576 Cc1ccc(cc1)N2C(=C)c3ccccc3NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F03 compound treatment 0.22 0.0249 0.72 0.231 0.0333 1.84 1.8114 0.9157 1865482 ChemDiv3_002577 COc1ccc(cc1)C(=O)Nc2ccc(cc2)c3cn4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F04 compound treatment 0.204 0.00894 0.26 0.205 0.00731 0.4 0.4681 0.9762 3022434 ChemDiv3_002578 CC[n+]1oc(C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F05 compound treatment 0.192 -0.00306 -0.09 0.201 0.00331 0.18 0.0671 0.3298 3117889 ChemDiv3_002579 Cc1ccccc1/C=N/n2c(C)cc(C)c(C#N)c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F06 compound treatment 0.183 -0.0121 -0.35 0.192 -0.00569 -0.31 -0.4685 -0.9988 3022435 ChemDiv3_002580 O=C1NC/C(=N/c2ccccc2)/C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F07 compound treatment 0.194 -0.00106 -0.03 0.206 0.00831 0.46 0.3034 0.6585 1539111 ChemDiv3_002581 Cc1ccc(cc1C)n2c(N)c(C#N)c3nc4ccccc4nc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F08 compound treatment 0.192 -0.00306 -0.09 0.202 0.00431 0.24 0.1062 0.4175 1362970 ChemDiv3_002582 CCCCn1c(SCC)nc2sc3CCCCc3c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F09 compound treatment 0.206 0.0109 0.32 0.197 -6.9E-4 -0.04 0.1959 0.617 3117890 ChemDiv3_002583 CC1=CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(=O)NCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F10 compound treatment 0.197 0.00194 0.06 0.202 0.00431 0.24 0.2081 0.8496 1378678 ChemDiv3_002584 OC(=O)C1C(C2CC1C=C2)C(=O)NCc3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F11 compound treatment 0.163 -0.0321 -0.92 0.158 -0.0397 -2.2 -2.2063 -0.926 1291546 ChemDiv3_002585 CC(C)COC(=O)CCn1[nH]c(=O)c2ccccc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F12 compound treatment 0.189 -0.00606 -0.17 0.203 0.00531 0.29 0.0842 0.2462 1293113 ChemDiv3_002586 CCOC(=O)c1sc(NC(=O)CC)nc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F13 compound treatment 0.199 0.00394 0.11 0.21 0.0123 0.68 0.5618 0.8137 1488462 ChemDiv3_002587 CC(NC(=O)c1cccc(c1)C(=O)NC(C)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F14 compound treatment 0.196 9.35E-4 0.03 0.189 -0.00869 -0.48 -0.3209 -0.6664 1671651 ChemDiv3_002588 CCOC(=O)C1(O)N(C)C(=O)Nc2ccccc21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F15 compound treatment 0.235 0.0399 1.15 0.235 0.0373 2.06 2.2736 0.9619 1629502 ChemDiv3_002589 CCOc1cc(cc(OCC)c1OCC)C(=O)Nc2cc(Cl)ccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F16 compound treatment 0.2 0.00494 0.14 0.195 -0.00269 -0.15 -0.0046 -0.0225 3022436 ChemDiv3_002590 CCc1cc(=O)oc2c(C)c(OC)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F17 compound treatment 0.174 -0.0211 -0.61 0.187 -0.0107 -0.59 -0.8475 -0.9999 1227508 ChemDiv3_002591 COc1ccc2[nH]c3c(OC)ncnc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F18 compound treatment 0.195 -6.45E-5 0.0 0.183 -0.0147 -0.81 -0.576 -0.7087 1648918 ChemDiv3_002592 CCc1cc(=O)oc2c(C)c(O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F19 compound treatment 0.198 0.00294 0.08 0.205 0.00731 0.4 0.3458 0.8369 1501783 ChemDiv3_002593 COc1ccc2n(C)c(C)c(C(=O)CNc3nc(C)cs3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F20 compound treatment 0.184 -0.0111 -0.32 0.186 -0.0117 -0.65 -0.6828 -0.9469 1246346 ChemDiv3_002594 COc1ccc(OCc2nc3ccccc3[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F21 compound treatment 0.207 0.0119 0.34 0.208 0.0103 0.57 0.6466 0.9707 3022437 ChemDiv3_002595 CCNC(=O)N1c2ccc(CC)cc2C(=CC1(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F22 compound treatment 0.198 0.00294 0.08 0.196 -0.00169 -0.09 -0.0063 -0.0498 1589501 ChemDiv3_002596 COc1ccc(cc1)C(=O)NCC2OCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F23 mock treatment 0.184 -0.0111 -0.32 0.2 0.00231 0.13 -0.1351 -0.3933 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 F24 mock treatment 0.207 0.0119 0.34 0.195 -0.00269 -0.15 0.138 0.3682 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G01 compound treatment 0.192 -0.00306 -0.09 0.205 0.00731 0.4 0.2236 0.54 3022438 ChemDiv3_002597 N/C=C\1/C(=O)N(N=C1C(F)(F)F)c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G02 compound treatment 0.201 0.00594 0.17 0.2 0.00231 0.13 0.2114 0.9897 1506877 ChemDiv3_002598 COC(=O)CN1C(C2=C(CC(C)(C)CC2=O)Nc3ccccc13)c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G03 compound treatment 0.185 -0.0101 -0.29 0.189 -0.00869 -0.48 -0.5451 -0.9707 3022439 ChemDiv3_002599 CCOC(=O)C1=C(N=C2SCC(=O)N2C1c3ccc(OCC)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G04 compound treatment 0.21 0.0149 0.43 0.23 0.0323 1.79 1.5685 0.853 3117891 ChemDiv3_002600 COc1ccc(cc1)c2cs/c(=N\c3ccc(Br)cc3)/n2CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G05 compound treatment 0.199 0.00394 0.11 0.2 0.00231 0.13 0.1706 0.9982 3117892 ChemDiv3_002601 COc1ccc(/C=C/C(=O)NC(=O)c2ccccc2OCC(=O)c3ccc(Br)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G06 compound treatment 0.197 0.00194 0.06 0.208 0.0103 0.57 0.4428 0.7726 3022440 ChemDiv3_002602 COc1ccc(Br)cc1C2SCCN2S(=O)(=O)c3ccc(Cl)c(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G07 compound treatment 0.194 -0.00106 -0.03 0.199 0.00131 0.07 0.0296 0.3756 3117893 ChemDiv3_002603 CN(C)c1ccc(/C=C/2\SC(=O)N(Cc3ccccc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G08 compound treatment 0.287 0.0919 2.65 0.287 0.0893 4.94 5.3679 0.9573 1606088 ChemDiv3_002604 O=C(NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1)c3cc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G09 compound treatment 0.222 0.0269 0.78 0.217 0.0193 1.07 1.3045 0.9877 1241306 ChemDiv3_002605 Cc1nc(NCCc2ccccc2)c3c4CCCCc4sc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G10 compound treatment 0.207 0.0119 0.34 0.206 0.00831 0.46 0.5684 0.9898 3022441 ChemDiv3_002606 Clc1cccc(c1)C(=O)SC2=NCCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G11 compound treatment 0.207 0.0119 0.34 0.212 0.0143 0.79 0.8031 0.9303 1517676 ChemDiv3_002607 CCOc1ccc(cc1)c2cc(OC)c3c(C)oc(C)c3c(=O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G12 compound treatment 0.197 0.00194 0.06 0.192 -0.00569 -0.31 -0.1832 -0.5729 1056016 ChemDiv3_002608 O=C1C2CCCCC2=NN1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G13 compound treatment 0.248 0.0529 1.53 0.238 0.0403 2.23 2.656 0.9829 3117894 ChemDiv3_002609 CN(C)c1ccc(/C=C\2/C(=N)N3N=C(COc4ccccc4)SC3=NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G14 compound treatment 0.096 -0.0991 -2.86 0.13 -0.0677 -3.75 -4.6673 -0.991 1386956 ChemDiv3_002610 COc1ccc(cc1)c2oc3ncn(Cc4ccccc4)c(=N)c3c2c5ccc(OC)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G15 compound treatment 0.199 0.00394 0.11 0.195 -0.00269 -0.15 -0.025 -0.1337 3022442 ChemDiv3_002611 Cc1cc(C)c2c(=O)cc(oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G16 compound treatment 0.314 0.119 3.43 0.247 0.0493 2.73 4.3532 0.9936 1642217 ChemDiv3_002612 COc1cc(cc(OC)c1OC)c2ncnn2c3sc4CCCCCc4c3C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G17 compound treatment 0.212 0.0169 0.49 0.206 0.00831 0.46 0.6703 0.9996 3117895 ChemDiv3_002613 COc1ccccc1/C=C/C(=O)N2CCCC(C2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G18 compound treatment 0.203 0.00794 0.23 0.21 0.0123 0.68 0.6434 0.8954 3022476 ChemDiv3_002614 CCOC(=O)C1=C(C)N2CCN=C2S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G19 compound treatment 0.269 0.0739 2.13 0.282 0.0843 4.66 4.8054 0.937 1293580 ChemDiv3_002615 CC(C)c1ccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G20 compound treatment 0.195 -6.45E-5 0.0 0.198 3.1E-4 0.02 0.0108 0.6269 1308860 ChemDiv3_002616 O=c1oc2ccccc2cc1c3csc(n3)C(=C4CCCC4)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G21 compound treatment 0.232 0.0369 1.06 0.246 0.0483 2.67 2.6429 0.9186 3117896 ChemDiv3_002617 CCOc1cc(/C=C/2\SC(=O)N(Cc3ccc(F)cc3)C2=O)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G22 compound treatment 0.197 0.00194 0.06 0.258 0.0603 3.34 2.399 0.7188 1189641 ChemDiv3_002618 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4cccc(O)c4)C(=O)OCc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G23 mock treatment 0.184 -0.0111 -0.32 0.188 -0.00969 -0.54 -0.6046 -0.9692 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 G24 mock treatment 0.191 -0.00406 -0.12 0.19 -0.00769 -0.43 -0.3837 -0.8694 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H01 compound treatment 0.199 0.00394 0.11 0.201 0.00331 0.18 0.2097 0.9735 1179631 ChemDiv3_002619 CCC(CC)NC(=O)C1c2ccccc2Oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H02 compound treatment 0.194 -0.00106 -0.03 0.192 -0.00569 -0.31 -0.2443 -0.7724 3117897 ChemDiv3_002620 CC1CCN(CC1)C(=S)SCC(=O)n2c3CCCCc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H03 compound treatment 0.175 -0.0201 -0.58 0.19 -0.00769 -0.43 -0.7098 -0.9886 1787952 ChemDiv3_002621 OC(CN1CCN(CC1)C=O)Cn2c3ccccc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H04 compound treatment 0.188 -0.00706 -0.2 0.193 -0.00469 -0.26 -0.3275 -0.9928 3117898 ChemDiv3_002622 OC1(CC(=NO1)/C=C/c2ccccc2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H05 compound treatment 0.187 -0.00806 -0.23 0.189 -0.00869 -0.48 -0.5043 -0.9444 1693003 ChemDiv3_002623 O=C(CCCC(=O)N1CCc2ccccc12)N3CCc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H06 compound treatment 0.142 -0.0531 -1.53 0.146 -0.0517 -2.86 -3.1038 -0.957 1498872 ChemDiv3_002624 CCn1cc(C(=O)NN)c(=O)c2cc(F)c(NN)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H07 compound treatment 0.194 -0.00106 -0.03 0.197 -6.9E-4 -0.04 -0.0487 -0.9942 1431137 ChemDiv3_002625 COC(=O)CN(Cc1ccccc1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H08 compound treatment 0.2 0.00494 0.14 0.211 0.0133 0.74 0.6213 0.8284 1193183 ChemDiv3_002626 CCCCn1c(NN)nc2sc3CCCCc3c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H09 compound treatment 0.19 -0.00506 -0.15 0.202 0.00431 0.24 0.0654 0.234 3118048 ChemDiv3_002627 CN(C)CCC(=O)N1c2ccccc2Sc3ccc(cc13)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H10 compound treatment 0.194 -0.00106 -0.03 0.193 -0.00469 -0.26 -0.2052 -0.7852 1429742 ChemDiv3_002628 COC(CN1C(=O)C2C3CC(C=C3)C2C1=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H11 compound treatment 0.228 0.0329 0.95 0.242 0.0443 2.45 2.4048 0.9147 1351226 ChemDiv3_002629 COC(=O)c1ccc(cc1)N(Cc2ccccc2)S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H12 compound treatment 0.193 -0.00206 -0.06 0.189 -0.00869 -0.48 -0.3821 -0.7886 3022477 ChemDiv3_002630 CC1(C)CC(=O)C=C(C1)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H13 compound treatment 0.215 0.0199 0.57 0.238 0.0403 2.23 1.9834 0.8612 1715519 ChemDiv3_002631 CCc1cccc(C)c1NC(=O)c2ccc(cc2)C(=O)Nc3c(C)cccc3CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H14 compound treatment 0.21 0.0149 0.43 0.21 0.0123 0.68 0.786 0.9755 3022478 ChemDiv3_002632 CSc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H15 compound treatment 0.228 0.0329 0.95 0.209 0.0113 0.63 1.1138 0.9796 1124952 ChemDiv3_002633 Fc1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H16 compound treatment 0.214 0.0189 0.55 0.21 0.0123 0.68 0.8675 0.994 1549958 ChemDiv3_002634 CCc1cc(=O)oc2c(C)c(OCC(=O)N)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H17 compound treatment 0.069 -0.126 -3.63 0.086 -0.112 -6.18 -6.939 -0.9679 1176369 ChemDiv3_002635 CN(C)c1ncnc2c3cc(C)ccc3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H18 compound treatment 0.21 0.0149 0.43 0.199 0.00131 0.07 0.3557 0.8147 1448053 ChemDiv3_002636 CCCc1cc(=O)oc2cc(OC(C(=O)OCC)c3ccccc3)c(Cl)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H19 compound treatment 0.195 -6.45E-5 0.0 0.204 0.00631 0.35 0.2456 0.7033 1482032 ChemDiv3_002637 O=C(CCN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H20 compound treatment 0.194 -0.00106 -0.03 0.199 0.00131 0.07 0.0296 0.3756 1430536 ChemDiv3_002638 COCn1c(COc2ccc3ccccc3c2)nc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H21 compound treatment 0.144 -0.0511 -1.47 0.155 -0.0427 -2.36 -2.7109 -0.9741 3118049 ChemDiv3_002639 NC(=N)Nc1nc(c2ccccc2)c3ccccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H22 compound treatment 0.197 0.00194 0.06 0.194 -0.00369 -0.2 -0.1049 -0.4957 3118050 ChemDiv3_002640 COc1ccc(/C=N\CC2(CCCC2)c3ccccc3)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H23 mock treatment 0.191 -0.00406 -0.12 0.193 -0.00469 -0.26 -0.2663 -0.9354 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 H24 mock treatment 0.184 -0.0111 -0.32 0.203 0.00531 0.29 -0.0177 -0.0409 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I01 compound treatment 0.204 0.00894 0.26 0.204 0.00631 0.35 0.429 0.9888 1577750 ChemDiv3_002641 CC(=C1C(=O)c2ccccc2C1=O)N3CCC(CC3)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I02 compound treatment 0.323 0.128 3.69 0.325 0.127 7.04 7.5883 0.9544 1416256 ChemDiv3_002642 Oc1ccc(cc1)c2nc3cc4ccccc4cc3nc2c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I03 compound treatment 0.225 0.0299 0.86 0.238 0.0403 2.23 2.1872 0.9146 3021773 ChemDiv3_002643 Cc1ccc(cc1C)N2NC(=O)/C(=C/C=C/c3ccco3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I04 compound treatment 0.179 -0.0161 -0.46 0.193 -0.00469 -0.26 -0.5109 -0.9625 3118051 ChemDiv3_002644 Oc1ccc(/N=c/2\scc(c3ccccc3)n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I05 compound treatment 0.201 0.00594 0.17 0.203 0.00531 0.29 0.3287 0.9669 1235164 ChemDiv3_002645 CC(C)CC(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I06 compound treatment 0.196 9.35E-4 0.03 0.199 0.00131 0.07 0.0703 0.9092 1162646 ChemDiv3_002646 Cc1ccc(cc1)C(OCC(C)(C)C[N+](C)(C)C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I07 compound treatment 0.203 0.00794 0.23 0.202 0.00431 0.24 0.3304 0.9998 3118052 ChemDiv3_002647 CCN(CC)C(=O)n1cnc2cc(C)c(C)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I08 compound treatment 0.192 -0.00306 -0.09 0.209 0.0113 0.63 0.38 0.6013 1361112 ChemDiv3_002648 Cc1c(oc2ccccc12)C(=O)NC(=S)Nc3ccc(Br)cn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I09 compound treatment 0.184 -0.0111 -0.32 0.206 0.00831 0.46 0.0996 0.178 1612002 ChemDiv3_002649 Cc1cc(=O)oc2cc(Oc3nc(C)nc4sc5CCCc5c34)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I10 compound treatment 0.197 0.00194 0.06 0.208 0.0103 0.57 0.4428 0.7726 1546280 ChemDiv3_002650 CCCCC1C(=O)NC(=S)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I11 compound treatment 0.147 -0.0481 -1.39 0.134 -0.0637 -3.52 -3.4714 -0.9168 3021827 ChemDiv3_002651 CSc1ccc(cc1)c2cc(=O)c3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I12 compound treatment 0.202 0.00694 0.2 0.207 0.00931 0.52 0.5056 0.915 1198111 ChemDiv3_002652 CC(=O)Oc1ccc(OC(=O)C)c(c1)S(=O)(=O)c2ccc(C)c(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I13 compound treatment 0.276 0.0809 2.33 0.257 0.0593 3.28 3.97 0.986 1525224 ChemDiv3_002653 OC(COc1ccccc1CC=C)Cn2c3ccccc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I14 compound treatment 0.178 -0.0171 -0.49 0.182 -0.0157 -0.87 -0.9616 -0.9638 3118053 ChemDiv3_002654 COc1ccc(cc1)c2oc3ncn(CCO)c(=N)c3c2c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I15 compound treatment 0.207 0.0119 0.34 0.188 -0.00969 -0.54 -0.1358 -0.2133 1531068 ChemDiv3_002655 COc1ccccc1C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4ccccc4F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I16 compound treatment 0.231 0.0359 1.04 0.206 0.00831 0.46 1.0575 0.9332 1597347 ChemDiv3_002656 CC(C)C1CC(C)(OC1=O)c2csc(Nc3ccc(C)cc3)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I17 compound treatment 0.19 -0.00506 -0.15 0.213 0.0153 0.85 0.4958 0.5768 1510595 ChemDiv3_002657 S=c1n(CN2CCCCC2)cnn1CN3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I18 compound treatment 0.193 -0.00206 -0.06 0.202 0.00431 0.24 0.1266 0.5149 1725386 ChemDiv3_002658 CCNc1nc(NCC)nc(Oc2ccc(O)nn2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I19 compound treatment 0.236 0.0409 1.18 0.245 0.0473 2.62 2.6853 0.9352 3118054 ChemDiv3_002659 COC(=O)C/1=C(C)N(Cc2ccccc2)C(=O)\C1=C/c3cccc(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I20 compound treatment 0.196 9.35E-4 0.03 0.212 0.0143 0.79 0.5789 0.7308 1378167 ChemDiv3_002660 Cc1ccc(cc1)C(=O)CSc2nc(C)cc(C)c2C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I21 compound treatment 0.181 -0.0141 -0.41 0.199 0.00131 0.07 -0.2354 -0.5716 1016528 ChemDiv3_002661 C=CCN1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I22 compound treatment 0.165 -0.0301 -0.87 0.158 -0.0397 -2.2 -2.1656 -0.9173 3118055 ChemDiv3_002662 Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I23 mock treatment 0.181 -0.0141 -0.41 0.192 -0.00569 -0.31 -0.5092 -0.9922 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 I24 mock treatment 0.191 -0.00406 -0.12 0.213 0.0153 0.85 0.5162 0.6036 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J01 compound treatment 0.213 0.0179 0.52 0.2 0.00231 0.13 0.4559 0.8562 1742467 ChemDiv3_002663 Cc1cc(NC(=O)COc2ccccc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J02 compound treatment 0.207 0.0119 0.34 0.196 -0.00169 -0.09 0.1771 0.4969 1321408 ChemDiv3_002664 CC(=CC(=O)CC(O)(c1ccccc1)c2ccccc2)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J03 compound treatment 0.143 -0.0521 -1.5 0.17 -0.0277 -1.53 -2.1444 -0.9999 1866882 ChemDiv3_002665 OC(CN1CCN(CC1)c2cccc(Cl)c2)Cn3c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J04 compound treatment 0.184 -0.0111 -0.32 0.195 -0.00269 -0.15 -0.3307 -0.9398 3118056 ChemDiv3_002666 CC(C)(C)C1=NOC(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J05 compound treatment 0.191 -0.00406 -0.12 0.199 0.00131 0.07 -0.0316 -0.2292 3118057 ChemDiv3_002667 C=CC[C@H]1Cc2ccccc2[C@H](CC=C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J06 compound treatment 0.213 0.0179 0.52 0.202 0.00431 0.24 0.5342 0.9383 3118058 ChemDiv3_002668 CCOP1(=S)Oc2cc(Cl)ccc2C(O1)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J07 compound treatment 0.19 -0.00506 -0.15 0.201 0.00331 0.18 0.0263 0.1123 1177751 ChemDiv3_002669 COC(=O)CN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J08 compound treatment 0.191 -0.00406 -0.12 0.199 0.00131 0.07 -0.0316 -0.2292 1503507 ChemDiv3_002670 CC1=NN(C(C1)C2=C(C)CCCC2(C)C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J09 compound treatment 0.195 -6.45E-5 0.0 0.201 0.00331 0.18 0.1282 0.6999 1550037 ChemDiv3_002671 O=C(NC1CCCCC1)N2c3ccccc3CCc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J10 compound treatment 0.194 -0.00106 -0.03 0.196 -0.00169 -0.09 -0.0878 -0.8923 1126817 ChemDiv3_002672 CC(=O)N1N=C(C)CC1c2ccc(OCc3ccccc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J11 compound treatment 0.329 0.134 3.86 0.304 0.106 5.88 6.889 0.9791 3118059 ChemDiv3_002673 Oc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccs3)/SC2=S)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J12 compound treatment 0.215 0.0199 0.57 0.207 0.00931 0.52 0.7706 0.9985 3021891 ChemDiv3_002674 C/N=C\1/S/C(=C\c2ccc(cc2)N3Cc4ccccc4C3)/C(=O)N1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J13 compound treatment 0.194 -0.00106 -0.03 0.187 -0.0107 -0.59 -0.4399 -0.7428 1637905 ChemDiv3_002675 O=C1SCCC1NS(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J14 compound treatment 0.245 0.0499 1.44 0.237 0.0393 2.18 2.5557 0.9799 3021893 ChemDiv3_002676 Brc1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J15 compound treatment 0.189 -0.00606 -0.17 0.201 0.00331 0.18 0.0059 0.0234 1259786 ChemDiv3_002677 CC1CCCCN1C(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J16 compound treatment 0.187 -0.00806 -0.23 0.188 -0.00969 -0.54 -0.5435 -0.93 1345434 ChemDiv3_002678 CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J17 compound treatment 0.118 -0.0771 -2.22 0.133 -0.0647 -3.58 -4.1015 -0.9737 1213781 ChemDiv3_002679 CCN(CC)c1ncnc2c3cc(C)ccc3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J18 compound treatment 0.193 -0.00206 -0.06 0.192 -0.00569 -0.31 -0.2647 -0.8261 1271531 ChemDiv3_002680 CCc1cc(=O)oc2cc(C)cc(OCC(=O)C(C)(C)C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J19 compound treatment 0.196 9.35E-4 0.03 0.199 0.00131 0.07 0.0703 0.9092 1605551 ChemDiv3_002681 C1C(Nc2ncnn2C1c3ccco3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J20 compound treatment 0.189 -0.00606 -0.17 0.196 -0.00169 -0.09 -0.1897 -0.957 1265661 ChemDiv3_002682 CSc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J21 compound treatment 0.189 -0.00606 -0.17 0.189 -0.00869 -0.48 -0.4636 -0.9062 1627093 ChemDiv3_002683 CCc1ccc2nc(Nc3nc(=O)c4ccccc4[nH]3)nc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J22 compound treatment 0.184 -0.0111 -0.32 0.198 3.1E-4 0.02 -0.2134 -0.6681 3021946 ChemDiv3_002684 CC(C)(C)c1ccc(OCNC(=S)NC(=O)c2cncc(Br)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J23 mock treatment 0.189 -0.00606 -0.17 0.191 -0.00669 -0.37 -0.3853 -0.9413 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 J24 mock treatment 0.189 -0.00606 -0.17 0.196 -0.00169 -0.09 -0.1897 -0.957 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K01 compound treatment 0.236 0.0409 1.18 0.25 0.0523 2.89 2.8809 0.9217 1520253 ChemDiv3_002685 CC(=C1C(=O)c2ccccc2C1=O)NCc3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K02 compound treatment 0.205 0.00994 0.29 0.213 0.0153 0.85 0.8015 0.8963 1222073 ChemDiv3_002686 CC1CCC(CC1)C(=O)Nc2ccc(Oc3cccc(C)c3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K03 compound treatment 0.215 0.0199 0.57 0.217 0.0193 1.07 1.1618 0.9577 1782006 ChemDiv3_002687 C=CCN1C(=O)/C(=C\2/C(=O)Nc3ccccc23)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K04 compound treatment 0.187 -0.00806 -0.23 0.187 -0.0107 -0.59 -0.5826 -0.9167 3118193 ChemDiv3_002688 CN(C)CCCn/1c(cs\c1=N/c2ccccc2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K05 compound treatment 0.199 0.00394 0.11 0.188 -0.00969 -0.54 -0.2989 -0.5454 3021950 ChemDiv3_002689 CCCc1cc(=O)[nH]c(SC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K06 compound treatment 0.198 0.00294 0.08 0.2 0.00231 0.13 0.1502 0.9799 1655049 ChemDiv3_002690 COc1ccc(cc1)C(C(=O)OCCN(C)C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K07 compound treatment 0.198 0.00294 0.08 0.188 -0.00969 -0.54 -0.3193 -0.5882 1734313 ChemDiv3_002691 CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc4CCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K08 compound treatment 0.202 0.00694 0.2 0.194 -0.00369 -0.2 -0.003 -0.0105 3118194 ChemDiv3_002692 Cc1c(oc2ccccc12)C(=O)NC(=S)Nc3ccc(cc3)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K09 compound treatment 0.189 -0.00606 -0.17 0.192 -0.00569 -0.31 -0.3462 -0.9615 1227980 ChemDiv3_002693 CCOC(=O)c1cc(Oc2nc(C)nc3sc4CCCCc4c23)cc(c1)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K10 compound treatment 0.215 0.0199 0.57 0.215 0.0173 0.96 1.0835 0.9701 1073790 ChemDiv3_002694 CN1C(SC(=S)N(C)C1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K11 compound treatment 0.195 -6.45E-5 0.0 0.201 0.00331 0.18 0.1282 0.6999 3118195 ChemDiv3_002695 O=C(Nc1ncnc2sc3CCCc3c12)/C=C/c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K12 compound treatment 0.198 0.00294 0.08 0.192 -0.00569 -0.31 -0.1628 -0.4993 1473300 ChemDiv3_002696 CC(=O)Oc1ccc(OC(=O)C)c(c1)S(=O)(=O)c2ccc(Cl)c(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K13 compound treatment 0.204 0.00894 0.26 0.177 -0.0207 -1.14 -0.6274 -0.5347 1258026 ChemDiv3_002697 Cc1cc(C)n(CC(O)CN2C(=O)NC(C)(C)C2=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K14 compound treatment 0.198 0.00294 0.08 0.203 0.00531 0.29 0.2676 0.8752 1715933 ChemDiv3_002698 C(c1nc2c3c4CCCCc4sc3ncn2n1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K15 compound treatment 0.177 -0.0181 -0.52 0.198 3.1E-4 0.02 -0.356 -0.6834 1852555 ChemDiv3_002699 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccc(F)cc4)C(=O)Nc5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K16 compound treatment 0.207 0.0119 0.34 0.192 -0.00569 -0.31 0.0207 0.0443 3118196 ChemDiv3_002700 CC(C)CCOCC1Cc2c(C)nn(C(=S)N)c2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K17 compound treatment 0.202 0.00694 0.2 0.192 -0.00569 -0.31 -0.0813 -0.2179 3022012 ChemDiv3_002701 COC(=O)C1=C(C)N/C(=C/c2ccc(Br)cc2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K18 compound treatment 0.196 9.35E-4 0.03 0.201 0.00331 0.18 0.1486 0.8026 3118197 ChemDiv3_002702 COc1ccc(cc1)C2=NN3COc4ccccc4C3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K19 compound treatment 0.175 -0.0201 -0.58 0.197 -6.9E-4 -0.04 -0.4359 -0.7521 3022016 ChemDiv3_002703 COC(=O)C1=C(C)N(/C(=C/c2cccs2)/C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K20 compound treatment 0.208 0.0129 0.37 0.209 0.0113 0.63 0.7061 0.9694 1243002 ChemDiv3_002704 CCCSc1nc(C)c(cc1C#N)c2csc(n2)C(=C3CCCC3)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K21 compound treatment 0.186 -0.00906 -0.26 0.197 -6.9E-4 -0.04 -0.2117 -0.8019 1275176 ChemDiv3_002705 O=C1C2C(C(C=CC2c3ccccc3)c4ccccc4)C(=O)N1C5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K22 compound treatment 0.194 -0.00106 -0.03 0.207 0.00931 0.52 0.3426 0.6638 3022022 ChemDiv3_002706 NS(=O)(=O)c1ccc(CNC(=O)/C=C/c2ccc3OCOc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K23 mock treatment 0.188 -0.00706 -0.2 0.191 -0.00669 -0.37 -0.4057 -0.9604 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 K24 mock treatment 0.199 0.00394 0.11 0.21 0.0123 0.68 0.5618 0.8137 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L01 compound treatment 0.211 0.0159 0.46 0.196 -0.00169 -0.09 0.2587 0.5519 3022024 ChemDiv3_002707 COc1ccc2[n+]([O-])c3CCCc3[n+]([O-])c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L02 compound treatment 0.173 -0.0221 -0.64 0.18 -0.0177 -0.98 -1.1418 -0.9782 1922669 ChemDiv3_002708 O/N=C\1/CC(O)(Oc2ccccc12)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L03 compound treatment 0.141 -0.0541 -1.56 0.143 -0.0547 -3.03 -3.2415 -0.9524 3118198 ChemDiv3_002709 Clc1ccc(C(=O)CN2C3=NCCN3c4ccccc24)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L04 compound treatment 0.194 -0.00106 -0.03 0.204 0.00631 0.35 0.2252 0.6425 3118199 ChemDiv3_002710 Cc1c(n2cc(C(=O)O)c(=O)c3c(F)c(F)c(F)c(F)c23)c(=O)n(c4ccccc4)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L05 compound treatment 0.204 0.00894 0.26 0.202 0.00431 0.24 0.3507 0.9993 1356358 ChemDiv3_002711 Cc1ccc(cc1C)c2nnc(N3CCCCC3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L06 compound treatment 0.204 0.00894 0.26 0.208 0.0103 0.57 0.5855 0.9354 3022079 ChemDiv3_002712 COc1ccc(NC(=C(C#N)C#N)C(F)(F)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L07 compound treatment 0.201 0.00594 0.17 0.205 0.00731 0.4 0.407 0.9267 3118200 ChemDiv3_002713 COC(=O)Cn1c(CCS(=O)(=O)c2ccc(Cl)cc2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L08 compound treatment 0.185 -0.0101 -0.29 0.196 -0.00169 -0.09 -0.2712 -0.8899 1315595 ChemDiv3_002714 CN(C)CCCN1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L09 compound treatment 0.194 -0.00106 -0.03 0.204 0.00631 0.35 0.2252 0.6425 3022082 ChemDiv3_002715 OCC1c2ccccc2-c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L10 compound treatment 0.204 0.00894 0.26 0.195 -0.00269 -0.15 0.0769 0.2585 3022084 ChemDiv3_002716 CC(C)C1NC(=NC2=C1CCCC2)S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L11 compound treatment 0.185 -0.0101 -0.29 0.193 -0.00469 -0.26 -0.3886 -0.9985 3118201 ChemDiv3_002717 CC(N1C(=O)/C(=C/c2ccc(Cl)cc2)/SC1=S)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L12 compound treatment 0.197 0.00194 0.06 0.201 0.00331 0.18 0.169 0.8824 1693076 ChemDiv3_002718 Cc1cccc(c1)n2c(N)cc(=O)[nH]c2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L13 compound treatment 0.196 9.35E-4 0.03 0.196 -0.00169 -0.09 -0.047 -0.4835 1697919 ChemDiv3_002719 O=C(N1CCc2ccccc12)c3cccc(c3)C(=O)N4CCc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L14 compound treatment 0.203 0.00794 0.23 0.193 -0.00469 -0.26 -0.0217 -0.0629 3118202 ChemDiv3_002720 NC1=NC(=O)CC(S1)C(=O)Nc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L15 compound treatment 0.204 0.00894 0.26 0.217 0.0193 1.07 0.9376 0.8531 1548630 ChemDiv3_002721 O=C(Nc1cccnc1)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L16 compound treatment 0.199 0.00394 0.11 0.189 -0.00869 -0.48 -0.2598 -0.5258 1634226 ChemDiv3_002722 CCCCc1cc(=O)oc2cc(OCC(=O)N)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L17 compound treatment 0.199 0.00394 0.11 0.192 -0.00569 -0.31 -0.1424 -0.4255 3022089 ChemDiv3_002723 COc1ccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L18 compound treatment 0.219 0.0239 0.69 0.208 0.0103 0.57 0.8912 0.9955 1718796 ChemDiv3_002724 COc1ccc2c(c1)c(=O)oc3cc(O)ccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L19 compound treatment 0.194 -0.00106 -0.03 0.204 0.00631 0.35 0.2252 0.6425 1232639 ChemDiv3_002725 COc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L20 compound treatment 0.196 9.35E-4 0.03 0.195 -0.00269 -0.15 -0.0862 -0.5697 1182221 ChemDiv3_002726 CC(C[N+](C)(C)C)OC(=O)C1(CCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L21 compound treatment 0.228 0.0329 0.95 0.225 0.0273 1.51 1.7397 0.9749 1251764 ChemDiv3_002727 COc1ccc(Nc2nc3ccccc3c(=O)s2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L22 compound treatment 0.191 -0.00406 -0.12 0.195 -0.00269 -0.15 -0.1881 -0.993 1678958 ChemDiv3_002728 Nc1cc(N)nc(SCCC(=O)O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L23 mock treatment 0.198 0.00294 0.08 0.201 0.00331 0.18 0.1893 0.9385 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 L24 mock treatment 0.195 -6.45E-5 0.0 0.193 -0.00469 -0.26 -0.1848 -0.7122 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M01 compound treatment 0.204 0.00894 0.26 0.196 -0.00169 -0.09 0.116 0.4234 3022148 ChemDiv3_002729 CCOC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M02 compound treatment 0.201 0.00594 0.17 0.205 0.00731 0.4 0.407 0.9267 1694723 ChemDiv3_002730 CN(C(=O)c1ccccc1)c2ccc(OCC(=O)NC3CCS(=O)(=O)C3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M03 compound treatment 0.197 0.00194 0.06 0.194 -0.00369 -0.2 -0.1049 -0.4957 3022151 ChemDiv3_002731 CCOC(=O)c1ccc(CSc2nnc(C)[nH]2)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M04 compound treatment 0.23 0.0349 1.01 0.245 0.0473 2.62 2.563 0.9138 3118336 ChemDiv3_002732 Cc1cs/c(=N\c2c(C)cc(C)cc2C)/n1Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M05 compound treatment 0.167 -0.0281 -0.81 0.166 -0.0317 -1.75 -1.8118 -0.9383 1606325 ChemDiv3_002733 CC(C)CN(CC(C)C)Cc1c(O)ccc2c3ccccc3c(=O)oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M06 compound treatment 0.221 0.0259 0.75 0.219 0.0213 1.18 1.3623 0.9758 3118337 ChemDiv3_002734 COc1ccc(/C=C\2/C(=O)c3ccc(cc3C2=O)C(=O)O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M07 compound treatment 0.186 -0.00906 -0.26 0.19 -0.00769 -0.43 -0.4856 -0.9726 2083900 ChemDiv3_002735 c1nnc2c3c(csc3ncn12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M08 compound treatment 0.197 0.00194 0.06 0.203 0.00531 0.29 0.2472 0.8266 3118338 ChemDiv3_002736 Cc1ccc(cc1)S(=O)(=O)/N=C(\N2CCOCC2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M09 compound treatment 0.193 -0.00206 -0.06 0.2 0.00231 0.13 0.0483 0.3426 1710664 ChemDiv3_002737 Fc1ccc(cc1)C(=O)N2CCCCC(Sc3nnc4sc5ccccc5n34)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M10 compound treatment 0.198 0.00294 0.08 0.203 0.00531 0.29 0.2676 0.8752 1699392 ChemDiv3_002738 CCOc1ccc(cc1)C(=O)SC2=NCCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M11 compound treatment 0.163 -0.0321 -0.92 0.179 -0.0187 -1.03 -1.3847 -0.9984 1284546 ChemDiv3_002739 O=C(Nc1ncnc2oc(c(c3ccccc3)c12)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M12 compound treatment 0.217 0.0219 0.63 0.219 0.0213 1.18 1.2808 0.9573 3022508 ChemDiv3_002740 CCN(CC)/C=N/c1sc2CCCCCc2c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M13 compound treatment 0.223 0.0279 0.81 0.196 -0.00169 -0.09 0.5032 0.6208 1622887 ChemDiv3_002741 Cc1ccc(cc1)N(CC(O)Cn2c3ccccc3c4ccccc24)S(=O)(=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M14 compound treatment 0.195 -6.45E-5 0.0 0.207 0.00931 0.52 0.3629 0.7045 3022512 ChemDiv3_002742 Clc1ccc(c2ncnn2c3ccccc3)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M15 compound treatment 0.21 0.0149 0.43 0.213 0.0153 0.85 0.9034 0.9507 3118339 ChemDiv3_002743 CC1=C(C(C2=C(CCCC2=O)N1)c3ccccc3)C(=O)Nc4cccc(c4)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M16 compound treatment 0.2 0.00494 0.14 0.199 0.00131 0.07 0.1519 0.9511 1137028 ChemDiv3_002744 COc1ccccc1Nc2nc(cs2)C3(C)CCC(=O)O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M17 compound treatment 0.199 0.00394 0.11 0.217 0.0193 1.07 0.8357 0.7778 3118340 ChemDiv3_002745 COC(=O)C/1=C(C)N(CC(C)C)C(=O)\C1=C/c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M18 compound treatment 0.143 -0.0521 -1.5 0.16 -0.0377 -2.09 -2.5357 -0.987 3022519 ChemDiv3_002746 CC(=O)N1C(CC(=Nc2ccccc12)c3ccc(C)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M19 compound treatment 0.182 -0.0131 -0.38 0.203 0.00531 0.29 -0.0585 -0.1225 1581924 ChemDiv3_002747 CNC(=O)CN(Cc1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M20 compound treatment 0.195 -6.45E-5 0.0 0.2 0.00231 0.13 0.0891 0.6967 1383371 ChemDiv3_002748 O=C(Cc1ccccc1)NCCc2c[nH]c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M21 compound treatment 0.192 -0.00306 -0.09 0.203 0.00531 0.29 0.1453 0.4736 3118341 ChemDiv3_002749 O=C1C2C(C(C=CC2c3ccccc3)c4ccccc4)C(=O)N1c5nccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M22 compound treatment 0.197 0.00194 0.06 0.208 0.0103 0.57 0.4428 0.7726 1556611 ChemDiv3_002750 CC(Oc1ccccc1)C(=O)NC2CCSC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M23 mock treatment 0.185 -0.0101 -0.29 0.193 -0.00469 -0.26 -0.3886 -0.9985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 M24 mock treatment 0.203 0.00794 0.23 0.198 3.1E-4 0.02 0.1739 0.7581 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N01 compound treatment 0.179 -0.0161 -0.46 0.189 -0.00869 -0.48 -0.6674 -0.9998 3022523 ChemDiv3_002751 COC(=O)c1c(O)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N02 compound treatment 0.198 0.00294 0.08 0.199 0.00131 0.07 0.1111 0.997 1922259 ChemDiv3_002752 OC(CC(=O)c1ccccc1)(c2ccccc2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N03 compound treatment 0.171 -0.0241 -0.69 0.19 -0.00769 -0.43 -0.7913 -0.9725 1390281 ChemDiv3_002753 Cc1cccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCCO)c4ccccc24)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N04 compound treatment 0.186 -0.00906 -0.26 0.202 0.00431 0.24 -0.0161 -0.0455 1601095 ChemDiv3_002754 CC(SC(=S)N1CCCC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N05 compound treatment 0.209 0.0139 0.4 0.201 0.00331 0.18 0.4135 0.9368 3021727 ChemDiv3_002755 O=C/1/C(=C/c2ccccn2)/CN(Cc3ccccc3)C\C1=C\c4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N06 compound treatment 0.22 0.0249 0.72 0.195 -0.00269 -0.15 0.403 0.549 3118342 ChemDiv3_002756 COC(=O)C(F)(F)Sc1c(C)[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N07 compound treatment 0.229 0.0339 0.98 0.198 3.1E-4 0.02 0.7038 0.7194 3021729 ChemDiv3_002757 Cc1ccc(SCC(=O)Nc2nncs2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N08 compound treatment 0.168 -0.0271 -0.78 0.164 -0.0337 -1.86 -1.8697 -0.9253 1320903 ChemDiv3_002758 C(Oc1c2CCCCc2nc3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N09 compound treatment 0.2 0.00494 0.14 0.207 0.00931 0.52 0.4648 0.8698 2080577 ChemDiv3_002759 Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N10 compound treatment 0.277 0.0819 2.36 0.26 0.0623 3.45 4.1077 0.983 3021733 ChemDiv3_002760 Oc1cccc(NC(=O)CN2C(=O)S/C(=C\C=C\c3ccccc3)/C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N11 compound treatment 0.199 0.00394 0.11 0.206 0.00831 0.46 0.4053 0.8559 3118344 ChemDiv3_002761 O=C(COc1ccccc1)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N12 compound treatment 0.212 0.0169 0.49 0.239 0.0413 2.29 1.9614 0.8392 3021735 ChemDiv3_002762 O=C/1ON=C(\C1=C\c2ccco2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N13 compound treatment 0.123 -0.0721 -2.08 0.141 -0.0567 -3.14 -3.6866 -0.98 1207240 ChemDiv3_002763 COC(=O)c1cc(NC(=O)c2cccc(Cl)c2)cc(c1)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N14 compound treatment 0.142 -0.0531 -1.53 0.151 -0.0467 -2.58 -2.9082 -0.9687 3118345 ChemDiv3_002764 Cc1cc(C)c2nc(NC3=NC(CC(=O)N3)c4ccccc4)nc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N15 compound treatment 0.199 0.00394 0.11 0.189 -0.00869 -0.48 -0.2598 -0.5258 3021737 ChemDiv3_002765 CC1CCCCN1C(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N16 compound treatment 0.207 0.0119 0.34 0.194 -0.00369 -0.2 0.0989 0.2472 1353095 ChemDiv3_002766 CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N17 compound treatment 0.206 0.0109 0.32 0.211 0.0133 0.74 0.7436 0.9283 3021779 ChemDiv3_002767 COc1ccc(/C=N/n2cnc3c4cc(OC)ccc4[nH]c3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N18 compound treatment 0.268 0.0729 2.1 0.245 0.0473 2.62 3.3374 0.9941 1231038 ChemDiv3_002768 CC(=CCOc1cc(C)cc2oc(=O)cc(c3ccccc3)c12)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N19 compound treatment 0.191 -0.00406 -0.12 0.193 -0.00469 -0.26 -0.2663 -0.9354 3021783 ChemDiv3_002769 CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N20 compound treatment 0.202 0.00694 0.2 0.187 -0.0107 -0.59 -0.2769 -0.4435 3118346 ChemDiv3_002770 COC(=O)C/1=C(C)N(C2CCCCC2)C(=O)\C1=C/c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N21 compound treatment 0.225 0.0299 0.86 0.25 0.0523 2.89 2.6567 0.8796 1457554 ChemDiv3_002771 CC1CC(N(C(=O)c2ccc(Cl)cc2)c3ccccc3)c4ccccc4N1C(=O)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N22 compound treatment 0.168 -0.0271 -0.78 0.171 -0.0267 -1.48 -1.5958 -0.9555 1383040 ChemDiv3_002772 CC1(C)CC(=O)C2=C(C1)OC(C(=C2N)C#N)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N23 mock treatment 0.185 -0.0101 -0.29 0.197 -6.9E-4 -0.04 -0.2321 -0.7933 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 N24 mock treatment 0.194 -0.00106 -0.03 0.199 0.00131 0.07 0.0296 0.3756 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O01 compound treatment 0.182 -0.0131 -0.38 0.195 -0.00269 -0.15 -0.3715 -0.9175 3118347 ChemDiv3_002773 COc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O02 compound treatment 0.218 0.0229 0.66 0.214 0.0163 0.9 1.1056 0.9883 1056982 ChemDiv3_002774 C=CCn1c(=O)c2ccccc2[nH]c1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O03 compound treatment 0.204 0.00894 0.26 0.198 3.1E-4 0.02 0.1943 0.7526 3021791 ChemDiv3_002775 COc1ccc(N/C=C/C(=O)c2ccc3OCOc3c2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O04 compound treatment 0.196 9.35E-4 0.03 0.214 0.0163 0.9 0.6572 0.7279 3118348 ChemDiv3_002776 O=c1[nH]c(SCc2nnc(Nc3ccccc3)s2)nc4sc5CCCc5c14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O05 compound treatment 0.193 -0.00206 -0.06 0.198 3.1E-4 0.02 -0.0299 -0.4833 3021793 ChemDiv3_002777 CN(C)C(=O)/C(=C\c1ccccc1)/NC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O06 compound treatment 0.249 0.0539 1.55 0.233 0.0353 1.95 2.4807 0.9936 3021837 ChemDiv3_002778 COc1ccc(cc1)N2C(=O)/C(=C\c3ccc(cc3)C(C)C)/C(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O07 compound treatment 0.203 0.00794 0.23 0.195 -0.00269 -0.15 0.0565 0.2071 3118349 ChemDiv3_002779 Cc1nc(SCC(=O)Nc2ccc(cc2)c3ccccc3)c4c5CCCc5sc4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O08 compound treatment 0.184 -0.0111 -0.32 0.212 0.0143 0.79 0.3344 0.3917 3118350 ChemDiv3_002780 CN(C1CC(CCC1O)C=C)C(=S)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O09 compound treatment 0.199 0.00394 0.11 0.198 3.1E-4 0.02 0.0923 0.805 3021841 ChemDiv3_002781 COC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O10 compound treatment 0.202 0.00694 0.2 0.209 0.0113 0.63 0.5839 0.8887 3021843 ChemDiv3_002782 CSc1nnc2nc(C)cc(C)n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O11 compound treatment 0.19 -0.00506 -0.15 0.206 0.00831 0.46 0.2219 0.46 1724528 ChemDiv3_002783 COc1ccc(cc1)c2cc(O)c3c(C)oc(C)c3c(=O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O12 compound treatment 0.204 0.00894 0.26 0.212 0.0143 0.79 0.742 0.8911 3021847 ChemDiv3_002784 N#Cc1c(/N=C/N2CCCC2)sc3CCCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O13 compound treatment 0.2 0.00494 0.14 0.186 -0.0117 -0.65 -0.3568 -0.5387 1183146 ChemDiv3_002785 COc1ccccc1N(CC(O)CN2CCOCC2)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O14 compound treatment 0.198 0.00294 0.08 0.2 0.00231 0.13 0.1502 0.9799 3118480 ChemDiv3_002786 CCc1ccc(cc1)c2ncnn2c3cccc(Cl)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O15 compound treatment 0.197 0.00194 0.06 0.209 0.0113 0.63 0.482 0.7671 1452275 ChemDiv3_002787 CC1=C(C(C2=C(CC(C)(C)CC2=O)N1)c3ccsc3)C(=O)Nc4ccccc4F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O16 compound treatment 0.268 0.0729 2.1 0.26 0.0623 3.45 3.9243 0.9718 1482352 ChemDiv3_002788 Cc1ccccc1n2c(SCCc3ccccc3)nc4ccccc4c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O17 compound treatment 0.2 0.00494 0.14 0.192 -0.00569 -0.31 -0.122 -0.3532 3118481 ChemDiv3_002789 COC(=O)C1=C(C)N/C(=C/c2cccc3ccccc23)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O18 compound treatment 0.257 0.0619 1.79 0.257 0.0593 3.28 3.5827 0.959 1554516 ChemDiv3_002790 Nc1c(sc2nc3CCCCc3cc12)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O19 compound treatment 0.217 0.0219 0.63 0.207 0.00931 0.52 0.8113 0.9948 3021899 ChemDiv3_002791 COC(=O)C/1=C(C)N(C(=O)\C1=C/c2ccco2)c3ccc(cc3)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O20 compound treatment 0.201 0.00594 0.17 0.199 0.00131 0.07 0.1722 0.927 3118482 ChemDiv3_002792 CC(C)N1CCN(Cc2ccccc2C)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O21 compound treatment 0.19 -0.00506 -0.15 0.197 -6.9E-4 -0.04 -0.1302 -0.863 3021901 ChemDiv3_002793 COc1ccc(/C=N/CC2OCCc3ccccc23)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O22 compound treatment 0.2 0.00494 0.14 0.206 0.00831 0.46 0.4257 0.8845 1628838 ChemDiv3_002794 O=C(CN1C(=O)c2ccccc2C1=O)Nc3ccccc3C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O23 mock treatment 0.182 -0.0131 -0.38 0.199 0.00131 0.07 -0.215 -0.5607 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 O24 mock treatment 0.209 0.0139 0.4 0.208 0.0103 0.57 0.6874 0.9853 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P01 compound treatment 0.258 0.0629 1.81 0.256 0.0583 3.23 3.564 0.9629 3021904 ChemDiv3_002795 CC(=O)ON(Cc1c(C)no[n+]1[O-])Cc2c(C)no[n+]2[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P02 compound treatment 0.206 0.0109 0.32 0.216 0.0183 1.01 0.9392 0.8852 3118483 ChemDiv3_002796 COc1ccc2C(=O)CC(O)(Oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P03 compound treatment 0.219 0.0239 0.69 0.227 0.0293 1.62 1.6346 0.9275 1283255 ChemDiv3_002797 Cc1ccc(cc1S(=O)(=O)NC(C)(C)C)c2nnc(Nc3ccccc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P04 compound treatment 0.201 0.00594 0.17 0.195 -0.00269 -0.15 0.0157 0.0694 1048670 ChemDiv3_002798 CC(SC(=S)N1CCOCC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P05 compound treatment 0.219 0.0239 0.69 0.21 0.0123 0.68 0.9695 1.0 1197963 ChemDiv3_002799 C=CCn1c(SCC(=O)NCCc2ccccc2)nc3sc4CCCCc4c3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P06 compound treatment 0.201 0.00594 0.17 0.201 0.00331 0.18 0.2505 0.9994 3118484 ChemDiv3_002800 Cc1cc[n+](CC2OCc3ccccc3CO2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P07 compound treatment 0.215 0.0199 0.57 0.216 0.0183 1.01 1.1227 0.9639 1171875 ChemDiv3_002801 CCc1nn(c2ccccc2)c3nc(c4ccccc4O)c5cc(OC)c(OC)cc5c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P08 compound treatment 0.195 -6.45E-5 0.0 0.199 0.00131 0.07 0.05 0.6887 1487683 ChemDiv3_002802 O=C(CC1CCCCCCCCCCC1)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P09 compound treatment 0.201 0.00594 0.17 0.21 0.0123 0.68 0.6026 0.8581 1780370 ChemDiv3_002803 OC(=O)CCn1cc(I)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P10 compound treatment 0.201 0.00594 0.17 0.196 -0.00169 -0.09 0.0549 0.2814 1734593 ChemDiv3_002804 Oc1cccc(NC(=O)CC2SC(=O)N(CN3CCOCC3)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P11 compound treatment 0.216 0.0209 0.6 0.226 0.0283 1.57 1.5343 0.914 1328370 ChemDiv3_002805 CCSc1nc2sc-3c(CCc4ccccc34)c2c(=O)n1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P12 compound treatment 0.221 0.0259 0.75 0.211 0.0133 0.74 1.0493 1.0 3021746 ChemDiv3_002806 CN(C)c1ccc(/C=C/2\C(=NOC2=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P13 compound treatment 0.202 0.00694 0.2 0.218 0.0203 1.12 0.936 0.82 1517507 ChemDiv3_002807 COC(=O)c1ccccc1NC(=O)c2cc(OC)cc(OC)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P14 compound treatment 0.206 0.0109 0.32 0.199 0.00131 0.07 0.2741 0.8476 3118485 ChemDiv3_002808 CCN(CC)C(=O)Oc1c(Br)cc(Br)c2ccc(C)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P15 compound treatment 0.265 0.0699 2.02 0.268 0.0703 3.89 4.1762 0.9531 1715468 ChemDiv3_002809 CN(C)c1ccc(cc1)c2nc3c(n2C)c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P16 compound treatment 0.196 9.35E-4 0.03 0.196 -0.00169 -0.09 -0.047 -0.4835 1216146 ChemDiv3_002810 Cc1c(Cc2ccccc2)c(=O)oc3cc(OC4CCCCC4=O)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P17 compound treatment 0.188 -0.00706 -0.2 0.197 -6.9E-4 -0.04 -0.171 -0.8253 1162913 ChemDiv3_002811 CCOCc1cnc(C)nc1NCC(=O)c2c(C)[nH]c3cc(C)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P18 compound treatment 0.23 0.0349 1.01 0.192 -0.00569 -0.31 0.4894 0.4639 3118486 ChemDiv3_002812 Cc1cc(OCc2cccc(c2)C(F)(F)F)c3c4CCCc4c(=O)oc3c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P19 compound treatment 0.207 0.0119 0.34 0.212 0.0143 0.79 0.8031 0.9303 1641373 ChemDiv3_002813 Cn1nnc2c(sc3nc(N4CCOCC4)c5CCCCc5c32)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P20 compound treatment 0.202 0.00694 0.2 0.198 3.1E-4 0.02 0.1535 0.765 1204217 ChemDiv3_002814 COC1(COc2ccccc2O1)C(=O)NN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P21 compound treatment 0.221 0.0259 0.75 0.233 0.0353 1.95 1.9101 0.9131 1515951 ChemDiv3_002815 Cc1ccc2N(C(=O)c3ccncc3)C(C)(C)c4ssc(=S)c4-c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P22 compound treatment 0.225 0.0299 0.86 0.232 0.0343 1.9 1.9525 0.9363 3118487 ChemDiv3_002816 Clc1ccc2nc(cc(c3ccccc3)c2c1)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P23 mock treatment 0.212 0.0169 0.49 0.208 0.0103 0.57 0.7485 0.997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2008 P24 mock treatment 0.221 0.0259 0.75 0.249 0.0513 2.84 2.536 0.8638 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A01 compound treatment 0.238 0.0427 1.23 0.219 0.0257 1.42 1.8748 0.9975 3021807 ChemDiv3_002817 CC(=O)Nc1nc(NC(=O)C)n(n1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A02 compound treatment 0.466 0.271 7.8 0.456 0.263 14.53 15.794 0.9575 3118488 ChemDiv3_002818 Fc1cccc(c1)N2C(=O)NC(=O)/C(=C\c3cn(CC#N)c4ccccc34)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A03 compound treatment 0.204 0.00872 0.25 0.227 0.0337 1.86 1.4949 0.7953 3021809 ChemDiv3_002819 COc1cccc(/C=N/n2cnc3sc4CCCCc4c3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A04 compound treatment 0.217 0.0217 0.63 0.227 0.0337 1.86 1.7598 0.8955 3118489 ChemDiv3_002820 CCCOC(=O)c1cc(ccc1Cl)c2ccc(/C=C\3/C(=C(C#N)C(=O)N(CCO)C3=O)C)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A05 compound treatment 0.194 -0.00128 -0.04 0.209 0.0157 0.87 0.5868 0.6764 1538576 ChemDiv3_002821 CCc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A06 compound treatment 0.219 0.0237 0.68 0.206 0.0127 0.7 0.979 0.9999 1182782 ChemDiv3_002822 CC[N+]1(CCC2CC1)CC2C(=O)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A07 compound treatment 0.19 -0.00528 -0.15 0.199 0.00567 0.31 0.1141 0.3273 1424746 ChemDiv3_002823 CCOC(=O)N1CCN(CC(O)COCc2ccc(Cl)cc2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A08 compound treatment 0.173 -0.0223 -0.64 0.176 -0.0173 -0.96 -1.1323 -0.981 3118490 ChemDiv3_002824 CN(C)/C=N/c1ncc2c3ccccc3[nH]c2c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A09 compound treatment 0.216 0.0207 0.6 0.187 -0.00633 -0.35 0.1745 0.252 1484360 ChemDiv3_002825 CCCS(=O)(=O)N1CCN(Cc2ccco2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A10 compound treatment 0.251 0.0557 1.61 0.234 0.0407 2.25 2.7266 0.9863 3118491 ChemDiv3_002826 N/C(=C(\C=C\1/Nc2ccccc2C1=O)/C#N)/NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A11 compound treatment 0.218 0.0227 0.65 0.21 0.0167 0.92 1.1151 0.9859 3021864 ChemDiv3_002827 CN1C(=O)N(C)C(=O)C(=Cc2cn(CC(=O)NCc3ccco3)c4ccccc24)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A12 compound treatment 0.218 0.0227 0.65 0.198 0.00467 0.26 0.6456 0.9172 1374824 ChemDiv3_002828 Nc1c(C#N)c2CCCn2c1C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A13 compound treatment 0.245 0.0497 1.43 0.239 0.0457 2.53 2.8 0.9639 1492318 ChemDiv3_002829 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)Nc3nc(c(C)s3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A14 compound treatment 0.205 0.00972 0.28 0.194 6.67E-4 0.04 0.2242 0.7934 1193090 ChemDiv3_002830 CC1(C)CC(=O)c2cc(C#N)c(SCc3ccccc3)nc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A15 compound treatment 0.201 0.00572 0.16 0.19 -0.00333 -0.18 -0.0139 -0.056 1464685 ChemDiv3_002831 Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(=O)(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A16 compound treatment 0.2 0.00472 0.14 0.208 0.0147 0.81 0.67 0.8143 3118492 ChemDiv3_002832 CCOc1ccc(CSc2nnc(CC)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A17 compound treatment 0.198 0.00272 0.08 0.203 0.00967 0.53 0.4336 0.8021 1729504 ChemDiv3_002833 CCCC(=O)Nn1cnc2-c3ccccc3CC4(CCCC4)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A18 compound treatment 0.205 0.00972 0.28 0.207 0.0137 0.76 0.7328 0.9087 3021919 ChemDiv3_002834 CN(C)c1ccc(/C=C/C=C\2/C(=O)NC(=O)N(C2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A19 compound treatment 0.226 0.0307 0.89 0.186 -0.00733 -0.41 0.3392 0.3482 3118493 ChemDiv3_002835 Cc1ccc(/N=C\c2cc3ccccc3nc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A20 compound treatment 0.184 -0.0113 -0.33 0.201 0.00767 0.42 0.07 0.131 3118617 ChemDiv3_002836 CC1CN(Cc2c(O)ccc3c(=O)c(Oc4cc(C)cc(C)c4)c(oc23)C(F)(F)F)CC(C)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A21 compound treatment 0.219 0.0237 0.68 0.209 0.0157 0.87 1.0963 0.9931 3021923 ChemDiv3_002837 COc1ccc(/C=C\2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A22 compound treatment 0.219 0.0237 0.68 0.242 0.0487 2.69 2.3874 0.8594 3118618 ChemDiv3_002838 COc1ccc2nc(N3CCCCC3)c(/C=C/4\SC(=S)NC4=O)cc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A23 mock treatment 0.197 0.00172 0.05 0.216 0.0227 1.25 0.9218 0.7345 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 A24 mock treatment 0.237 0.0417 1.2 0.231 0.0377 2.08 2.3239 0.9659 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B01 compound treatment 0.251 0.0557 1.61 0.239 0.0457 2.53 2.9222 0.9761 3021926 ChemDiv3_002839 CCN1C(=O)/C(=C/C=C\2/CCCN2C)/N(C1=S)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B02 compound treatment 0.206 0.0107 0.31 0.209 0.0157 0.87 0.8314 0.9035 1353210 ChemDiv3_002840 CC(C)(SC(=S)N1CCCCCC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B03 compound treatment 0.217 0.0217 0.63 0.227 0.0337 1.86 1.7598 0.8955 1173431 ChemDiv3_002841 O=C(N(Cc1ccccc1)Cc2ccccc2)c3cc4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B04 compound treatment 0.191 -0.00428 -0.12 0.198 0.00467 0.26 0.0953 0.3331 3118619 ChemDiv3_002842 Cc1nc(SCC(=O)O)c2oc3ccccc3c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B05 compound treatment 0.246 0.0507 1.46 0.248 0.0547 3.02 3.1725 0.9443 1513490 ChemDiv3_002843 COc1ccc(cc1OC)C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B06 compound treatment 0.284 0.0887 2.56 0.273 0.0797 4.41 4.925 0.9665 3022740 ChemDiv3_002844 FC(F)(F)c1cccc(/N=C\2/NC(=O)/C(=C\3/C(=O)Nc4ccccc34)/S2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B07 compound treatment 0.188 -0.00728 -0.21 0.206 0.0127 0.7 0.3472 0.4745 3022741 ChemDiv3_002845 CCCSc1nc(=O)cc(C)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B08 compound treatment 0.197 0.00172 0.05 0.2 0.00667 0.37 0.2959 0.7949 1155824 ChemDiv3_002846 CC1CN(CC(C)O1)c2nc(nc3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B09 compound treatment 0.198 0.00272 0.08 0.203 0.00967 0.53 0.4336 0.8021 1210251 ChemDiv3_002847 COc1ccc(cc1OC)C2SCC(=O)N2CCCN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B10 compound treatment 0.235 0.0397 1.14 0.227 0.0337 1.86 2.1267 0.9727 3022742 ChemDiv3_002848 Cc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc4cccc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B11 compound treatment 0.211 0.0157 0.45 0.216 0.0227 1.25 1.2072 0.9053 1728781 ChemDiv3_002849 Cc1ccc(cc1)n2c(NN)nc3sc4CCCCc4c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B12 compound treatment 0.197 0.00172 0.05 0.19 -0.00333 -0.18 -0.0954 -0.4995 3118620 ChemDiv3_002850 CN(C)C(=O)Oc1cccnc1C[N+](C)(C)COC(=O)C2CC3CC4CC3CC2C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B13 compound treatment 0.189 -0.00628 -0.18 0.206 0.0127 0.7 0.3676 0.5078 1660469 ChemDiv3_002851 COc1ccccc1NC(=O)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B14 compound treatment 0.201 0.00572 0.16 0.201 0.00767 0.42 0.4165 0.9152 1602268 ChemDiv3_002852 O=S(=O)(c1nc(Cc2ccccc2)oc1N3CCOCC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B15 compound treatment 0.244 0.0487 1.4 0.24 0.0467 2.58 2.8187 0.959 3022743 ChemDiv3_002853 CN(C)c1ccc(/C=C/2\C(=C(C#N)C(=O)NC2=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B16 compound treatment 0.181 -0.0143 -0.41 0.18 -0.0133 -0.74 -0.8127 -0.962 1569371 ChemDiv3_002854 Clc1ccc(CS(=O)(=O)CCSc2nc3CCCCc3cc2C#N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B17 compound treatment 0.234 0.0387 1.12 0.237 0.0437 2.42 2.4975 0.9384 1481179 ChemDiv3_002855 C=CCNc1oc(nc1C#N)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B18 compound treatment 0.247 0.0517 1.49 0.275 0.0817 4.52 4.2492 0.893 3118621 ChemDiv3_002856 CCS(=O)CCSc1nc(cc(c1C#N)c2ccccc2)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B19 compound treatment 0.166 -0.0293 -0.84 0.16 -0.0333 -1.84 -1.9009 -0.9372 1278163 ChemDiv3_002857 CCN(CC)S(=O)(=O)c1ccc(cc1)c2cn3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B20 compound treatment 0.28 0.0847 2.44 0.275 0.0817 4.52 4.9217 0.9583 3118622 ChemDiv3_002858 Nc1c(sc2nc(cc(c3ccccc3)c12)c4cccs4)S(=O)Cc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B21 compound treatment 0.199 0.00372 0.11 0.197 0.00367 0.2 0.2192 0.9555 3022744 ChemDiv3_002859 Brc1ccc(cc1)C(=O)NCC(=O)NC2=NCCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B22 compound treatment 0.192 -0.00328 -0.09 0.195 0.00167 0.09 -0.0017 -0.0126 3118623 ChemDiv3_002860 Cc1cc(C)nc(SCCS(=O)Cc2ccc(Cl)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B23 mock treatment 0.197 0.00172 0.05 0.193 -3.33E-4 -0.02 0.022 0.416 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 B24 mock treatment 0.197 0.00172 0.05 0.203 0.00967 0.53 0.4132 0.7693 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C01 compound treatment 0.138 -0.0573 -1.65 0.136 -0.0573 -3.17 -3.4105 -0.9537 3118624 ChemDiv3_002861 CC1(C)C2CCC1(C)c3nc(SCC(=O)Nc4cccc(c4)C(F)(F)F)nnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C02 compound treatment 0.187 -0.00828 -0.24 0.197 0.00367 0.2 -0.0253 -0.0808 3022745 ChemDiv3_002862 CN(C)c1ccc(/C=C/C=C2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C03 compound treatment 0.178 -0.0173 -0.5 0.185 -0.00833 -0.46 -0.6782 -0.9993 3022746 ChemDiv3_002863 Cc1ccc(/C=N/n2cnc3sc4CCCCc4c3c2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C04 compound treatment 0.186 -0.00928 -0.27 0.195 0.00167 0.09 -0.124 -0.4381 3118625 ChemDiv3_002864 CCOC(=O)C/C(=N/c1ncn(c1C(=O)c2ccccc2)c3ccc(OC)cc3)/C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C05 compound treatment 0.182 -0.0133 -0.38 0.191 -0.00233 -0.13 -0.362 -0.896 3022747 ChemDiv3_002865 N=c1[cH-][n+](CC2(CC3CC4CC(C3)C2)C4)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C06 compound treatment 0.188 -0.00728 -0.21 0.188 -0.00533 -0.3 -0.3571 -0.9861 3118626 ChemDiv3_002866 O=C(OC1CN2CCC1CC2)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C07 compound treatment 0.241 0.0457 1.32 0.272 0.0787 4.35 4.0095 0.8817 3118627 ChemDiv3_002867 Cc1sc2nc(SC/C=C/c3ccccc3)nc(N)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C08 compound treatment 0.182 -0.0133 -0.38 0.187 -0.00633 -0.35 -0.5185 -0.999 3022748 ChemDiv3_002868 NC(=S)CN1CCCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C09 compound treatment 0.186 -0.00928 -0.27 0.199 0.00567 0.31 0.0325 0.079 1579280 ChemDiv3_002869 O=C1NC(Nc2sc3CCCCc3c12)c4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C10 compound treatment 0.162 -0.0333 -0.96 0.159 -0.0343 -1.9 -2.0216 -0.9499 3022749 ChemDiv3_002870 N/C(=C(\C=C\1/Nc2ccccc2C1=O)/C#N)/N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C11 compound treatment 0.19 -0.00528 -0.15 0.189 -0.00433 -0.24 -0.2772 -0.976 3118628 ChemDiv3_002871 CN1C(=O)N(C)C(=O)C(=Cc2cn(CC(=O)N3CCCC3)c4ccccc24)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C12 compound treatment 0.18 -0.0153 -0.44 0.181 -0.0123 -0.68 -0.794 -0.9776 3022750 ChemDiv3_002872 CCOC(=O)c1c(/N=C/N(C)C)c(C#N)c2CCCn12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C13 compound treatment 0.147 -0.0483 -1.39 0.158 -0.0353 -1.95 -2.3664 -0.9861 1221349 ChemDiv3_002873 CCN1CCN(CC1)c2nc(nc3ccccc23)c4ccc(cc4)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C14 compound treatment 0.222 0.0267 0.77 0.217 0.0237 1.31 1.4705 0.968 1161473 ChemDiv3_002874 CC1(C)CC(=O)c2cc3c(N)c(sc3nc2C1)C(=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C15 compound treatment 0.248 0.0527 1.52 0.235 0.0417 2.31 2.7046 0.9795 1250012 ChemDiv3_002875 CCOc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C16 compound treatment 0.187 -0.00828 -0.24 0.184 -0.00933 -0.52 -0.5339 -0.9385 3022751 ChemDiv3_002876 CCc1nnc(SCC(=O)O)n1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C17 compound treatment 0.098 -0.0973 -2.8 0.099 -0.0943 -5.22 -5.6734 -0.9575 1283511 ChemDiv3_002877 COc1ccccc1NC(=O)CC(c2ccccc2)c3ccc(C)cc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C18 compound treatment 0.187 -0.00828 -0.24 0.189 -0.00433 -0.24 -0.3383 -1.0 3022752 ChemDiv3_002878 CN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(Cl)c2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C19 compound treatment 0.19 -0.00528 -0.15 0.186 -0.00733 -0.41 -0.3945 -0.9104 3118629 ChemDiv3_002879 CC/1=NN(C(=O)\C1=C/c2cc3ccccc3nc2O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C20 compound treatment 0.203 0.00772 0.22 0.201 0.00767 0.42 0.4573 0.9546 1430355 ChemDiv3_002880 COc1ccccc1c2coc3cc(OCc4ccc(C)cc4)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C21 compound treatment 0.192 -0.00328 -0.09 0.184 -0.00933 -0.52 -0.432 -0.8229 1530511 ChemDiv3_002881 Cc1ccc(o1)C(O)c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C22 compound treatment 0.18 -0.0153 -0.44 0.184 -0.00933 -0.52 -0.6766 -0.9969 3022753 ChemDiv3_002882 CCOC(=O)c1c(C)[nH]c(/C(=N\O)/C)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C23 mock treatment 0.18 -0.0153 -0.44 0.181 -0.0123 -0.68 -0.794 -0.9776 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 C24 mock treatment 0.179 -0.0163 -0.47 0.19 -0.00333 -0.18 -0.4622 -0.9168 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D01 compound treatment 0.206 0.0107 0.31 0.21 0.0167 0.92 0.8705 0.8951 3118630 ChemDiv3_002883 CCn1/c(=C/C=C/2\SC(=S)N(CC=C)C2=O)/c3cccc4cccc1c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D02 compound treatment 0.193 -0.00228 -0.07 0.192 -0.00133 -0.07 -0.0987 -0.9984 1561724 ChemDiv3_002884 OC(=O)CCSC(=S)N1CCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D03 compound treatment 0.187 -0.00828 -0.24 0.187 -0.00633 -0.35 -0.4166 -0.9825 1649229 ChemDiv3_002885 COc1ccc2oc(=N)c(cc2c1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D04 compound treatment 0.211 0.0157 0.45 0.227 0.0337 1.86 1.6375 0.8542 3118631 ChemDiv3_002886 C(/N=C/c1c2ccccc2cc3ccccc13)c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D05 compound treatment 0.197 0.00172 0.05 0.191 -0.00233 -0.13 -0.0563 -0.4069 3118632 ChemDiv3_002887 COC(=O)C1=CN(C=C(C1c2ccc(F)cc2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D06 compound treatment 0.213 0.0177 0.51 0.223 0.0297 1.64 1.5218 0.8853 3022754 ChemDiv3_002888 Cc1ccc(/C=C\2/SC(=O)NC2=S)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D07 compound treatment 0.192 -0.00328 -0.09 0.201 0.00767 0.42 0.2331 0.5363 3022755 ChemDiv3_002889 COc1ccccc1OCCSc2nnnn2C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D08 compound treatment 0.221 0.0257 0.74 0.206 0.0127 0.7 1.0197 0.9996 1631453 ChemDiv3_002890 C=CCN(CC=C)c1nc(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D09 compound treatment 0.188 -0.00728 -0.21 0.189 -0.00433 -0.24 -0.3179 -0.9978 1641006 ChemDiv3_002891 COc1ccc(CC(CC(=O)O)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D10 compound treatment 0.192 -0.00328 -0.09 0.183 -0.0103 -0.57 -0.4712 -0.813 3118633 ChemDiv3_002892 Fc1ccccc1Cn2cc(/C=C\3/NC(=O)NC3=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D11 compound treatment 0.196 7.19E-4 0.02 0.202 0.00867 0.48 0.3537 0.737 1703384 ChemDiv3_002893 COc1ccc(OCCn2c(nc3ccccc3c2=O)c4ccc(Cl)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D12 compound treatment 0.192 -0.00328 -0.09 0.185 -0.00833 -0.46 -0.3929 -0.8348 3022756 ChemDiv3_002894 CN(C)Cc1ccc(C)cc1OC(=O)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D13 compound treatment 0.225 0.0297 0.86 0.238 0.0447 2.47 2.3532 0.8997 3022757 ChemDiv3_002895 COc1ccc(cc1)c2noc(n2)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D14 compound treatment 0.197 0.00172 0.05 0.181 -0.0123 -0.68 -0.4475 -0.6541 3118634 ChemDiv3_002896 O=C(NCSC1=NCCS1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D15 compound treatment 0.232 0.0367 1.06 0.236 0.0427 2.36 2.4176 0.9345 3118770 ChemDiv3_002897 COC(=O)c1ccccc1c2ccc(/C=C\3/C(=C(C#N)C(=O)N(C)C3=O)C)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D16 compound treatment 0.207 0.0117 0.34 0.189 -0.00433 -0.24 0.0693 0.1673 1455196 ChemDiv3_002898 CC(C)(C)c1ccc(cc1)S(=O)(=O)CCSc2nc3CCCCc3cc2C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D17 compound treatment 0.214 0.0187 0.54 0.192 -0.00133 -0.07 0.3293 0.6048 3118771 ChemDiv3_002899 CN(C)CCCN1C(C(=C(O)C1=O)C(=O)c2ccc(Br)cc2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D18 compound treatment 0.275 0.0797 2.3 0.287 0.0937 5.18 5.2893 0.933 1280705 ChemDiv3_002900 COc1ccc(cc1)c2cc(c(C#N)c(n2)S(=O)Cc3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D19 compound treatment 0.199 0.00372 0.11 0.19 -0.00333 -0.18 -0.0546 -0.2561 3118772 ChemDiv3_002901 CC(C)Oc1ccc(cc1)c2nn(cc2/C=C(\C#N)/S(=O)(=O)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D20 compound treatment 0.187 -0.00828 -0.24 0.194 6.67E-4 0.04 -0.1427 -0.5908 3022758 ChemDiv3_002902 Cc1cc(C)c(C#N)c(SC2CCCCC2=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D21 compound treatment 0.195 -2.81E-4 -0.01 0.184 -0.00933 -0.52 -0.3709 -0.7181 3118773 ChemDiv3_002903 CCOC(=O)c1ccc(NC(=O)CNC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D22 compound treatment 0.164 -0.0313 -0.9 0.187 -0.00633 -0.35 -0.8853 -0.9152 3022759 ChemDiv3_002904 O=S(CCSc1nc2ccccc2s1)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D23 mock treatment 0.19 -0.00528 -0.15 0.189 -0.00433 -0.24 -0.2772 -0.976 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 D24 mock treatment 0.198 0.00272 0.08 0.19 -0.00333 -0.18 -0.075 -0.3743 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E01 compound treatment 0.249 0.0537 1.55 0.258 0.0647 3.58 3.6248 0.9298 1223104 ChemDiv3_002905 CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E02 compound treatment 0.201 0.00572 0.16 0.206 0.0127 0.7 0.6121 0.8502 1544828 ChemDiv3_002906 CCCCC(C(=O)N)C1=NC(C)(C)Cc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E03 compound treatment 0.28 0.0847 2.44 0.273 0.0797 4.41 4.8435 0.9612 3022760 ChemDiv3_002907 Cc1[nH]c2ccccc2c1/C=N/n3cnc4sc5CCCCc5c4c3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E04 compound treatment 0.19 -0.00528 -0.15 0.202 0.00867 0.48 0.2314 0.46 1386791 ChemDiv3_002908 CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E05 compound treatment 0.178 -0.0173 -0.5 0.177 -0.0163 -0.9 -0.9912 -0.9606 3118774 ChemDiv3_002909 Cc1sc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c(=O)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E06 compound treatment 0.161 -0.0343 -0.99 0.176 -0.0173 -0.96 -1.3768 -0.9999 1921600 ChemDiv3_002910 Oc1ccccc1N/C=C\2/C(=O)CNC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E07 compound treatment 0.188 -0.00728 -0.21 0.205 0.0117 0.65 0.3081 0.4538 1551909 ChemDiv3_002911 Cn1c(=O)[nH]c(=O)c2n(Cc3ccc(F)cc3)cnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E08 compound treatment 0.183 -0.0123 -0.35 0.207 0.0137 0.76 0.2844 0.3406 3118775 ChemDiv3_002912 COc1ccc(/N=C\2/CCc3ccccc3N2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E09 compound treatment 0.201 0.00572 0.16 0.21 0.0167 0.92 0.7686 0.8205 3022761 ChemDiv3_002913 NC(=O)Cn1cc(/C=C\2/C(=O)NC(=O)N(C3CCCCC3)C2=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E10 compound treatment 0.219 0.0237 0.68 0.213 0.0197 1.09 1.2528 0.9749 3118776 ChemDiv3_002914 CC(=O)N1/C(=C\NCc2ccccc2)/C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E11 compound treatment 0.208 0.0127 0.37 0.196 0.00267 0.15 0.3635 0.92 1288465 ChemDiv3_002915 CCCC(=O)Nc1ccc(cc1)c2nc3cc(ccc3o2)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E12 compound treatment 0.206 0.0107 0.31 0.219 0.0257 1.42 1.2226 0.8413 1138540 ChemDiv3_002916 Cc1ccc(c(C)c1)S(=O)(=O)N2C=Cc3ccccc3C2c4c[nH]c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E13 compound treatment 0.127 -0.0683 -1.97 0.157 -0.0363 -2.01 -2.8131 -0.9999 3118777 ChemDiv3_002917 CCc1ccc(/N=C/2\NC(=N)c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E14 compound treatment 0.217 0.0217 0.63 0.208 0.0147 0.81 1.0165 0.9918 1308638 ChemDiv3_002918 Cc1cccc(NC(=O)CSc2nc3CCCCc3c(c4ccco4)c2C#N)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E15 compound treatment 0.237 0.0417 1.2 0.243 0.0497 2.75 2.7934 0.9313 1250243 ChemDiv3_002919 COc1ccc(cc1OC)S(=O)(=O)N(CCc2ccccc2)CC(=O)Nc3cccc(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E16 compound treatment 0.191 -0.00428 -0.12 0.193 -3.33E-4 -0.02 -0.1003 -0.8039 3118778 ChemDiv3_002920 COC(=O)c1ccc(CSc2nncn2N)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E17 compound treatment 0.206 0.0107 0.31 0.185 -0.00833 -0.46 -0.1076 -0.1938 1661835 ChemDiv3_002921 Nn1c(Cc2ccccc2)nc3sc4CCCCc4c3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E18 compound treatment 0.131 -0.0643 -1.85 0.189 -0.00433 -0.24 -1.4796 -0.792 3022812 ChemDiv3_002922 CN1C(=O)S/C(=C\c2ccc(o2)c3ccc(C(=O)O)c(Cl)c3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E19 compound treatment 0.212 0.0167 0.48 0.203 0.00967 0.53 0.7189 0.9986 3022813 ChemDiv3_002923 CC(=O)N/1C(=S)NC(=O)\C1=C\c2cc3cccc(C)c3nc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E20 compound treatment 0.209 0.0137 0.4 0.203 0.00967 0.53 0.6578 0.989 3022814 ChemDiv3_002924 COC(=O)C1=C(Nc2cccc(c2)C(F)(F)F)SCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E21 compound treatment 0.195 -2.81E-4 -0.01 0.195 0.00167 0.09 0.0595 0.6425 3022815 ChemDiv3_002925 CC(C)CC1=NN2C(=NC(=O)/C(=C\c3cccs3)/C2=N)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E22 compound treatment 0.203 0.00772 0.22 0.211 0.0177 0.98 0.8485 0.8464 3022816 ChemDiv3_002926 CCN1C(=O)/C(=C/2\C=Cc3ccccc3N2CC)/OC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E23 mock treatment 0.187 -0.00828 -0.24 0.183 -0.0103 -0.57 -0.5731 -0.9249 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 E24 mock treatment 0.189 -0.00628 -0.18 0.203 0.00967 0.53 0.2502 0.4431 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F01 compound treatment 0.203 0.00772 0.22 0.203 0.00967 0.53 0.5355 0.9244 3118779 ChemDiv3_002927 CCN1/C(=C\C=C\2/N(C)C(=S)N(C)C2=O)/Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F02 compound treatment 0.13 -0.0653 -1.88 0.138 -0.0553 -3.06 -3.4953 -0.9727 3022817 ChemDiv3_002928 Oc1ccccc1C2=NNC(O)(C2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F03 compound treatment 0.221 0.0257 0.74 0.223 0.0297 1.64 1.6848 0.9355 3118780 ChemDiv3_002929 NC(=O)c/1cc2ccccc2o\c1=N/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F04 compound treatment 0.145 -0.0503 -1.45 0.135 -0.0583 -3.23 -3.307 -0.9347 1710580 ChemDiv3_002930 OC(=O)c1c(oc2ccc(OCc3ccc(Cl)cc3)cc12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F05 compound treatment 0.192 -0.00328 -0.09 0.196 0.00267 0.15 0.0375 0.2137 3022818 ChemDiv3_002931 COC(=O)C(N1C=C(C(C(=C1)C(=O)OC)c2ccc(F)cc2)C(=O)OC)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F06 compound treatment 0.193 -0.00228 -0.07 0.2 0.00667 0.37 0.2143 0.572 3118781 ChemDiv3_002932 CC/1=NN(C(=O)\C1=C\c2ccc(o2)c3ccc4C(=O)NC(=O)c4c3)c5ccc(Br)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F07 compound treatment 0.219 0.0237 0.68 0.236 0.0427 2.36 2.1527 0.8759 3022819 ChemDiv3_002933 CCOc1ccc(OCCSc2nnnn2c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F08 compound treatment 0.167 -0.0283 -0.82 0.183 -0.0103 -0.57 -0.9807 -0.9849 3118782 ChemDiv3_002934 CCc1ccc(OCCCC(=O)Oc2ccc3c(c2)oc(=O)c4ccccc43)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F09 compound treatment 0.216 0.0207 0.6 0.22 0.0267 1.48 1.4656 0.9207 1717369 ChemDiv3_002935 Cc1ccc(cc1)N2C(=O)CC(Cc3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F10 compound treatment 0.192 -0.00328 -0.09 0.206 0.0127 0.7 0.4287 0.6062 3118783 ChemDiv3_002936 COc1ccc(/C=C\2/NC(=O)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F11 compound treatment 0.206 0.0107 0.31 0.197 0.00367 0.2 0.3619 0.9792 3118784 ChemDiv3_002937 Cc1ccc(cc1)N2C3=C(C(C4=C2CC(C)(C)CC4=O)c5cnn(C)c5)C(=O)CC(C)(C)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F12 compound treatment 0.188 -0.00728 -0.21 0.191 -0.00233 -0.13 -0.2397 -0.9728 3022820 ChemDiv3_002938 CN(C)c1ccc(cc1)C2OCC3(CO2)SC4=NCN(C)CN4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F13 compound treatment 0.195 -2.81E-4 -0.01 0.207 0.0137 0.76 0.529 0.6995 3118785 ChemDiv3_002939 COc1ccc(cc1)c2noc(n2)c3ccc(Cl)c(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F14 compound treatment 0.223 0.0277 0.8 0.218 0.0247 1.36 1.53 0.9675 1273850 ChemDiv3_002940 Fc1cnc(Nc2cccc(Br)c2)nc1Nc3cccc(Br)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F15 compound treatment 0.21 0.0147 0.42 0.193 -3.33E-4 -0.02 0.2869 0.6757 3118786 ChemDiv3_002941 COc1cc(/C=C(/NC(=O)c2ccccc2)\C(=O)O)ccc1OCC(=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F16 compound treatment 0.262 0.0667 1.92 0.251 0.0577 3.19 3.6159 0.9706 1650847 ChemDiv3_002942 Nc1c(sc2nc3CCCCc3cc12)S(=O)(=O)Cc4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F17 compound treatment 0.256 0.0607 1.75 0.253 0.0597 3.3 3.5719 0.9559 3118787 ChemDiv3_002943 OC(=O)CN1C(=O)/C(=C\2/C(=O)N(CC=C)c3ccc(Br)cc23)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F18 compound treatment 0.237 0.0417 1.2 0.218 0.0247 1.36 1.8153 0.998 1236421 ChemDiv3_002944 CCCCS(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F19 compound treatment 0.135 -0.0603 -1.74 0.135 -0.0583 -3.23 -3.5108 -0.9578 1355414 ChemDiv3_002945 Cc1ccc2nc(cn2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F20 compound treatment 0.255 0.0597 1.72 0.304 0.111 6.12 5.5468 0.8721 3118788 ChemDiv3_002946 OC(CSc1nc(cc(c1C#N)c2ccccc2)c3ccccc3)CS(=O)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F21 compound treatment 0.207 0.0117 0.34 0.19 -0.00333 -0.18 0.1084 0.2817 1183876 ChemDiv3_002947 COC(=O)C(C)NC(=O)C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F22 compound treatment 0.231 0.0357 1.03 0.245 0.0517 2.86 2.7494 0.9049 3118789 ChemDiv3_002948 CC(C)(C)c1ccc(cc1)S(=O)(=O)CCSc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F23 mock treatment 0.185 -0.0103 -0.3 0.191 -0.00233 -0.13 -0.3008 -0.9307 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 F24 mock treatment 0.201 0.00572 0.16 0.188 -0.00533 -0.3 -0.0921 -0.2725 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G01 compound treatment 0.205 0.00972 0.28 0.224 0.0307 1.7 1.3979 0.8128 1222574 ChemDiv3_002949 CCSc1nc2-c3ccccc3CC4(CCCC4)c2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G02 compound treatment 0.197 0.00172 0.05 0.196 0.00267 0.15 0.1394 0.8954 3118790 ChemDiv3_002950 CC1(C)Cc2ccccc2CN1C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G03 compound treatment 0.193 -0.00228 -0.07 0.183 -0.0103 -0.57 -0.4508 -0.7833 3022821 ChemDiv3_002951 COCc1cc(C)nc(N)c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G04 compound treatment 0.193 -0.00228 -0.07 0.196 0.00267 0.15 0.0578 0.3581 1491781 ChemDiv3_002952 COc1ccc(cc1)c2c3CCCc3nc4c(C#N)c(C)n(c5ccccc5)c24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G05 compound treatment 0.201 0.00572 0.16 0.19 -0.00333 -0.18 -0.0139 -0.056 3022822 ChemDiv3_002953 Clc1ccc(cc1)[n+]2[cH-]c(=N)on2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G06 compound treatment 0.198 0.00272 0.08 0.189 -0.00433 -0.24 -0.1141 -0.4525 1921290 ChemDiv3_002954 O=C/1CNC(=O)\C1=C/Nc2ccc(cc2)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G07 compound treatment 0.196 7.19E-4 0.02 0.197 0.00367 0.2 0.1581 0.7753 1518514 ChemDiv3_002955 COc1ccc(cc1)C(=O)CSc2nc3n(C)c(=O)n(C)c(=O)c3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G08 compound treatment 0.21 0.0147 0.42 0.219 0.0257 1.42 1.3042 0.8799 3022823 ChemDiv3_002956 NC(=O)/C(=C/1\CCc2ccccc2N1)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G09 compound treatment 0.234 0.0387 1.12 0.228 0.0347 1.92 2.1454 0.9668 3118928 ChemDiv3_002957 Cc1cc(ccc1/C=C\2/C(=O)NC(=O)N(C3CCCCC3)C2=O)N4Cc5ccccc5C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G10 compound treatment 0.161 -0.0343 -0.99 0.167 -0.0263 -1.46 -1.7289 -0.9821 3022824 ChemDiv3_002958 O=C1/C(=C/N2CCCCC2)/Nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G11 compound treatment 0.2 0.00472 0.14 0.202 0.00867 0.48 0.4352 0.8732 3118929 ChemDiv3_002959 CCOC(=O)c1ccc(cc1)c2ccc(/C=c\3/sc4nc5c(C)c(C)ccc5n4c3=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G12 compound treatment 0.191 -0.00428 -0.12 0.186 -0.00733 -0.41 -0.3742 -0.8823 1387158 ChemDiv3_002960 CN1CCN(CC1)C(=O)c2cc3c(ccc4ccccc43)oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G13 compound treatment 0.203 0.00772 0.22 0.215 0.0217 1.2 1.005 0.8243 1788002 ChemDiv3_002961 Cc1cc(C(=O)OCC(=O)N2c3ccccc3Sc4ccccc24)c5ccccc5n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G14 compound treatment 0.2 0.00472 0.14 0.201 0.00767 0.42 0.3961 0.8892 1462003 ChemDiv3_002962 Cc1cccc(NC(=O)CSC2=C(C#N)C(C3=C(CCCC3=O)N2)c4ccco4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G15 compound treatment 0.204 0.00872 0.25 0.196 0.00267 0.15 0.282 0.9678 3022825 ChemDiv3_002963 COC(=O)C1=C(C)N(/C(=C/c2ccco2)/C1=O)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G16 compound treatment 0.203 0.00772 0.22 0.201 0.00767 0.42 0.4573 0.9546 1443214 ChemDiv3_002964 COc1ccc(cc1)c2cc(C(=O)N)c3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G17 compound treatment 0.233 0.0377 1.09 0.233 0.0397 2.19 2.3207 0.9475 3118930 ChemDiv3_002965 COc1ccc(cc1)C2=Nc3ccccc3N=C(C2)c4ccc5ccccc5c4O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G18 compound treatment 0.196 7.19E-4 0.02 0.202 0.00867 0.48 0.3537 0.737 3022826 ChemDiv3_002966 COC(=O)C/1=C(C)N(Cc2cccnc2)C(=O)\C1=C/c3ccccc3C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G19 compound treatment 0.188 -0.00728 -0.21 0.197 0.00367 0.2 -0.0049 -0.0169 1271973 ChemDiv3_002967 CCc1ccc(CN2CCN(Cc3ccc(CC)cc3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G20 compound treatment 0.132 -0.0633 -1.82 0.124 -0.0693 -3.84 -4.0023 -0.9422 3118931 ChemDiv3_002968 COC(=O)C1=C(Nc2ccccc2)S/C(=C\c3ccc(O)cc3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G21 compound treatment 0.204 0.00872 0.25 0.206 0.0127 0.7 0.6733 0.9043 3022827 ChemDiv3_002969 CC1=NN2C(=NC(=O)/C(=C\c3cn(CCOc4c(C)cccc4C)c5ccccc35)/C2=N)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G22 compound treatment 0.261 0.0657 1.89 0.281 0.0877 4.85 4.7693 0.9159 1923007 ChemDiv3_002970 CCN1/C(=C/C(=S)CC)/Sc2ccc(OC)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G23 mock treatment 0.188 -0.00728 -0.21 0.187 -0.00633 -0.35 -0.3962 -0.9699 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 G24 mock treatment 0.196 7.19E-4 0.02 0.192 -0.00133 -0.07 -0.0375 -0.4896 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H01 compound treatment 0.202 0.00672 0.19 0.208 0.0147 0.81 0.7108 0.8519 3118932 ChemDiv3_002971 CCN1C(=O)/C(=C/C=C\2/Sc3cc(NC(=O)C)ccc3N2CC)/N(C1=S)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H02 compound treatment 0.191 -0.00428 -0.12 0.177 -0.0163 -0.9 -0.7263 -0.7963 3022829 ChemDiv3_002972 OC1(CC(=NO1)c2ccc(F)cc2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H03 compound treatment 0.197 0.00172 0.05 0.201 0.00767 0.42 0.335 0.7844 1421390 ChemDiv3_002973 CCOc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H04 compound treatment 0.115 -0.0803 -2.31 0.139 -0.0543 -3.01 -3.7619 -0.9916 1922573 ChemDiv3_002974 CCc1cc2c(=O)c(c3nc4ccccc4s3)c(oc2cc1O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H05 compound treatment 0.187 -0.00828 -0.24 0.185 -0.00833 -0.46 -0.4948 -0.953 1453753 ChemDiv3_002975 Clc1ccc(cc1)C2CC(=O)Nc3ncnn23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H06 compound treatment 0.226 0.0307 0.89 0.217 0.0237 1.31 1.552 0.9818 3118933 ChemDiv3_002976 Nc1nnnn1/N=C\C=C\c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H07 compound treatment 0.191 -0.00428 -0.12 0.197 0.00367 0.2 0.0562 0.2367 1013278 ChemDiv3_002977 OC(=O)CSc1nc2ccc(Br)cc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H08 compound treatment 0.186 -0.00928 -0.27 0.188 -0.00533 -0.3 -0.3978 -0.9988 1282681 ChemDiv3_002978 COc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H09 compound treatment 0.192 -0.00328 -0.09 0.189 -0.00433 -0.24 -0.2364 -0.9172 1608087 ChemDiv3_002979 COc1ccc(cc1)N2C(=O)CC(Cc3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H10 compound treatment 0.292 0.0967 2.79 0.253 0.0597 3.3 4.3056 0.9965 3118934 ChemDiv3_002980 Cc1ccc(NC(=O)Cn2cc(/C=C\3/NC(=O)NC3=O)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H11 compound treatment 0.188 -0.00728 -0.21 0.185 -0.00833 -0.46 -0.4744 -0.9365 1375560 ChemDiv3_002981 Fc1cccc(c1)C2Nc3ccccc3C(=O)N2Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H12 compound treatment 0.188 -0.00728 -0.21 0.186 -0.00733 -0.41 -0.4353 -0.9529 3118935 ChemDiv3_002982 OCC1(CO)SC(=NC1=O)Nc2ccc(cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H13 compound treatment 0.231 0.0357 1.03 0.236 0.0427 2.36 2.3973 0.9308 3022830 ChemDiv3_002983 CCOc1cc(/C=C/2\C(=NOC2=O)C)ccc1OC(=O)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H14 compound treatment 0.177 -0.0183 -0.53 0.184 -0.00933 -0.52 -0.7377 -0.9999 3118936 ChemDiv3_002984 Cc1cc(C)c(C#N)c(SCCS(=O)(=O)Cc2ccc(Cl)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H15 compound treatment 0.209 0.0137 0.4 0.206 0.0127 0.7 0.7752 0.9633 3022831 ChemDiv3_002985 CCCn/1c(cs\c1=N/c2ccccc2)c3ccc(cc3)S(=O)(=O)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H16 compound treatment 0.197 0.00172 0.05 0.198 0.00467 0.26 0.2176 0.8277 1522547 ChemDiv3_002986 CC(C)(C)c1ccc(cc1)S(=O)c2sc3nc4CCCCc4cc3c2N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H17 compound treatment 0.207 0.0117 0.34 0.208 0.0147 0.81 0.8127 0.9245 3118937 ChemDiv3_002987 Brc1ccc(/C=C(\C(=O)NCc2cccnc2)/S(=O)(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H18 compound treatment 0.267 0.0717 2.07 0.261 0.0677 3.74 4.1091 0.9608 3022832 ChemDiv3_002988 COc1ccc(cc1)c2cc(c(C#N)c(SCS(=O)Cc3ccccc3)n2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H19 compound treatment 0.135 -0.0603 -1.74 0.118 -0.0753 -4.17 -4.1759 -0.9247 1156911 ChemDiv3_002989 Cc1ccc(cc1)c2cn3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H20 compound treatment 0.292 0.0967 2.79 0.284 0.0907 5.02 5.5184 0.9616 1343150 ChemDiv3_002990 COc1ccc(cc1)c2cc(c(C#N)c(SC3CCCCC3O)n2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H21 compound treatment 0.193 -0.00228 -0.07 0.207 0.0137 0.76 0.4882 0.6432 3022833 ChemDiv3_002991 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)NC4=NCCS4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H22 compound treatment 0.21 0.0147 0.42 0.241 0.0477 2.64 2.1649 0.8104 3118938 ChemDiv3_002992 O=S(=O)(CCSc1nc2ccccc2s1)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H23 mock treatment 0.195 -2.81E-4 -0.01 0.185 -0.00833 -0.46 -0.3318 -0.7194 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 H24 mock treatment 0.19 -0.00528 -0.15 0.208 0.0147 0.81 0.4662 0.5646 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I01 compound treatment 0.194 -0.00128 -0.04 0.207 0.0137 0.76 0.5086 0.6718 3022834 ChemDiv3_002993 OC(=O)Cn1cc(Br)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I02 compound treatment 0.218 0.0227 0.65 0.221 0.0277 1.53 1.5455 0.9282 3118939 ChemDiv3_002994 CCN(CC)c1ccc(C=C2C(=O)c3ccccc3C2=O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I03 compound treatment 0.195 -2.81E-4 -0.01 0.201 0.00767 0.42 0.2942 0.6935 1923199 ChemDiv3_002995 CC1(C)CC(=O)C(=C(N)NC(=O)c2ccccc2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I04 compound treatment 0.185 -0.0103 -0.3 0.193 -3.33E-4 -0.02 -0.2226 -0.7497 3022835 ChemDiv3_002996 COc1ccc(cc1)n2cnc3nc(C)c(C(=O)/C=C/N(C)C)c(c4ccccc4)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I05 compound treatment 0.177 -0.0183 -0.53 0.168 -0.0253 -1.4 -1.3637 -0.9107 3118940 ChemDiv3_002997 Cc1nnc(SCC(=O)c2c[nH]c3ccccc23)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I06 compound treatment 0.204 0.00872 0.25 0.188 -0.00533 -0.3 -0.031 -0.0799 1921203 ChemDiv3_002998 CCOc1ccc(N/C=C\2/C(=O)CNC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I07 compound treatment 0.202 0.00672 0.19 0.193 -3.33E-4 -0.02 0.1239 0.6369 1430050 ChemDiv3_002999 NNc1ncnc2c3ccccc3oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I08 compound treatment 0.199 0.00372 0.11 0.198 0.00467 0.26 0.2584 0.9242 3118941 ChemDiv3_003000 COc1ccc(/N=C/2\CCCN2CC(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I09 compound treatment 0.186 -0.00928 -0.27 0.202 0.00867 0.48 0.1499 0.273 1183787 ChemDiv3_003001 CCSc1nc2ccccc2n1CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I10 compound treatment 0.251 0.0557 1.61 0.265 0.0717 3.97 3.9395 0.9208 3022885 ChemDiv3_003002 CC(=O)N1/C(=C\Nc2ccccc2)/C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I11 compound treatment 0.201 0.00572 0.16 0.197 0.00367 0.2 0.26 0.9947 1236436 ChemDiv3_003003 OC1(CC(=O)c2ccc3ccccc3c2)C(=O)Nc4ccccc41 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I12 compound treatment 0.203 0.00772 0.22 0.188 -0.00533 -0.3 -0.0513 -0.1389 1699598 ChemDiv3_003004 CCOC(=O)N1CCN(CC1)C(=O)c2cc3c(ccc4ccccc43)oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I13 compound treatment 0.196 7.19E-4 0.02 0.19 -0.00333 -0.18 -0.1158 -0.6238 3022886 ChemDiv3_003005 Cn1c(n[nH]c1=S)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I14 compound treatment 0.216 0.0207 0.6 0.219 0.0257 1.42 1.4264 0.9259 3022887 ChemDiv3_003006 NC(=O)c1ccc(N/C=C(\C#N)/c2nc(cs2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I15 compound treatment 0.143 -0.0523 -1.51 0.135 -0.0583 -3.23 -3.3478 -0.9399 3022888 ChemDiv3_003007 COC(=O)C/1=C(C)N(Cc2ccc(C)cc2)C(=O)\C1=C/c3ccccc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I16 compound treatment 0.204 0.00872 0.25 0.19 -0.00333 -0.18 0.0473 0.1517 1457003 ChemDiv3_003008 COc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I17 compound treatment 0.188 -0.00728 -0.21 0.194 6.67E-4 0.04 -0.1223 -0.574 1093189 ChemDiv3_003009 CC(=O)NC1CC(C)(C)NC(C)(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I18 compound treatment 0.206 0.0107 0.31 0.224 0.0307 1.7 1.4183 0.8223 3022889 ChemDiv3_003010 COC(=O)C1=C(C)N/C(=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I19 compound treatment 0.19 -0.00528 -0.15 0.186 -0.00733 -0.41 -0.3945 -0.9104 3118942 ChemDiv3_003011 O=c/1n2CN(CN=c2s\c1=C/c3ccccn3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I20 compound treatment 0.179 -0.0163 -0.47 0.192 -0.00133 -0.07 -0.384 -0.8083 3118943 ChemDiv3_003012 CN(C)c1ccc2C(=O)N(NC(=O)C)C(=O)c3cccc1c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I21 compound treatment 0.185 -0.0103 -0.3 0.26 0.0667 3.69 2.3987 0.6482 1912727 ChemDiv3_003013 COCc1cc(C)nc(Cl)c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I22 compound treatment 0.226 0.0307 0.89 0.247 0.0537 2.97 2.7257 0.8797 3022890 ChemDiv3_003014 COc1ccc(/C=C/2\OC(=S)N(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I23 mock treatment 0.186 -0.00928 -0.27 0.191 -0.00233 -0.13 -0.2804 -0.9442 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 I24 mock treatment 0.192 -0.00328 -0.09 0.205 0.0117 0.65 0.3896 0.5971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J01 compound treatment 0.202 0.00672 0.19 0.193 -3.33E-4 -0.02 0.1239 0.6369 3118944 ChemDiv3_003015 CCN1C(=O)/C(=C/C=C/2\N(C)c3c(ccc4cccnc34)C2(C)C)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J02 compound treatment 0.186 -0.00928 -0.27 0.187 -0.00633 -0.35 -0.4369 -0.9911 3022891 ChemDiv3_003016 COc1ccc2oc(=O)c3SC(Cc3c2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J03 compound treatment 0.199 0.00372 0.11 0.207 0.0137 0.76 0.6105 0.7993 1614526 ChemDiv3_003017 CC(C)OC(=O)c1cc2cc(Br)ccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J04 compound treatment 0.129 -0.0663 -1.91 0.206 0.0127 0.7 -0.8553 -0.4203 1247339 ChemDiv3_003018 CCN(CC)Cc1c(O)ccc2cc(c3nc4ccccc4s3)c(=O)oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J05 compound treatment 0.189 -0.00628 -0.18 0.185 -0.00833 -0.46 -0.454 -0.9166 1534522 ChemDiv3_003019 OCCn1c(SC2CCCCC2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J06 compound treatment 0.3 0.105 3.02 0.201 0.00767 0.42 2.4342 0.7986 3119080 ChemDiv3_003020 Cc1c(/C=N/n2cnnc2)c(O)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J07 compound treatment 0.192 -0.00328 -0.09 0.196 0.00267 0.15 0.0375 0.2137 3119081 ChemDiv3_003021 Cc1c(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c(O)n4c5ccccc5nc4c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J08 compound treatment 0.199 0.00372 0.11 0.205 0.0117 0.65 0.5322 0.8134 1151347 ChemDiv3_003022 CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1N(C)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J09 compound treatment 0.196 7.19E-4 0.02 0.193 -3.33E-4 -0.02 0.0016 0.0579 1313461 ChemDiv3_003023 COc1ccc(cc1OC)C2(CCCC2)C(=O)Nc3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J10 compound treatment 0.183 -0.0123 -0.35 0.183 -0.0103 -0.57 -0.6546 -0.9734 3022892 ChemDiv3_003024 COc1cc2CC(C)(C)N/C(=N\c3ccc(Br)cc3)/c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J11 compound treatment 0.194 -0.00128 -0.04 0.188 -0.00533 -0.3 -0.2348 -0.7894 3119082 ChemDiv3_003025 O=c1n(Cc2ccccn2)c(=O)c3ccccc3c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J12 compound treatment 0.202 0.00672 0.19 0.192 -0.00133 -0.07 0.0848 0.4091 3022893 ChemDiv3_003026 OCC1(CO)SC(=NC1=O)Nc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J13 compound treatment 0.232 0.0367 1.06 0.222 0.0287 1.59 1.8699 0.9807 3119083 ChemDiv3_003027 CC/1=C(C#N)C(=NC(=O)\C1=C/c2ccc(o2)c3ccccc3)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J14 compound treatment 0.191 -0.00428 -0.12 0.18 -0.0133 -0.74 -0.6089 -0.8141 1708679 ChemDiv3_003028 Cc1cc(C)c2c(N)c(sc2n1)S(=O)c3ccc(cc3)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J15 compound treatment 0.186 -0.00928 -0.27 0.195 0.00167 0.09 -0.124 -0.4381 1425945 ChemDiv3_003029 COc1ccc(cc1)C2N(CCN3CCOCC3)C(=O)C(=C2C(=O)c4ccccc4)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J16 compound treatment 0.225 0.0297 0.86 0.211 0.0177 0.98 1.2969 0.9978 3119084 ChemDiv3_003030 CCS(=O)(=O)CCSc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J17 compound treatment 0.194 -0.00128 -0.04 0.212 0.0187 1.03 0.7042 0.6814 3119085 ChemDiv3_003031 O=C(NCc1cccnc1)/C(=C\c2cccc(Oc3ccccc3)c2)/S(=O)(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J18 compound treatment 0.244 0.0487 1.4 0.236 0.0427 2.36 2.6622 0.9692 3022894 ChemDiv3_003032 COc1ccc(cc1)c2cc(c(C#N)c(SCCS(=O)Cc3ccccc3)n2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J19 compound treatment 0.265 0.0697 2.01 0.268 0.0747 4.13 4.3422 0.9452 3119086 ChemDiv3_003033 C(c1ccco1)n/2c(cs\c2=N/c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J20 compound treatment 0.201 0.00572 0.16 0.204 0.0107 0.59 0.5339 0.8713 1409898 ChemDiv3_003034 COc1ccc(cc1)c2cc(c(C#N)c(SC3CCCCC3=O)n2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J21 compound treatment 0.19 -0.00528 -0.15 0.185 -0.00833 -0.46 -0.4337 -0.8931 3022895 ChemDiv3_003035 O=C1CCCN1CC(CN2CCOCC2)Sc3nnnn3c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J22 compound treatment 0.194 -0.00128 -0.04 0.198 0.00467 0.26 0.1565 0.5999 1275651 ChemDiv3_003036 COc1cc(cc(OC)c1OC)C(=O)n2nc(c3cccnc3)n(CC=C)c2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J23 mock treatment 0.186 -0.00928 -0.27 0.187 -0.00633 -0.35 -0.4369 -0.9911 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 J24 mock treatment 0.195 -2.81E-4 -0.01 0.196 0.00267 0.15 0.0986 0.6673 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K01 compound treatment 0.201 0.00572 0.16 0.192 -0.00133 -0.07 0.0644 0.3565 3022896 ChemDiv3_003037 O=c1[nH]cc(/N=C/c2ccncc2)c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K02 compound treatment 0.216 0.0207 0.6 0.214 0.0207 1.14 1.2308 0.9541 3119087 ChemDiv3_003038 CCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K03 compound treatment 0.191 -0.00428 -0.12 0.2 0.00667 0.37 0.1736 0.4462 1358081 ChemDiv3_003039 CCSc1nc2ccccc2c(=O)n1C3CCOC(C)(C)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K04 compound treatment 0.204 0.00872 0.25 0.199 0.00567 0.31 0.3994 0.994 1594272 ChemDiv3_003040 Cc1c(C#N)c2nc3CCCCc3c(c4ccccc4)c2n1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K05 compound treatment 0.174 -0.0213 -0.61 0.188 -0.00533 -0.3 -0.6424 -0.9438 3022897 ChemDiv3_003041 CC(Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K06 compound treatment 0.211 0.0157 0.45 0.195 0.00167 0.09 0.3856 0.8339 3119088 ChemDiv3_003042 CC(Cc1ccccc1)N/C=C\2/CC(=O)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K07 compound treatment 0.199 0.00372 0.11 0.186 -0.00733 -0.41 -0.2111 -0.5031 1628644 ChemDiv3_003043 CCOC(=O)C1(CCN(CC1)C(=O)c2c(C)oc3ccc(OC)cc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K08 compound treatment 0.2 0.00472 0.14 0.193 -3.33E-4 -0.02 0.0831 0.6057 1662593 ChemDiv3_003044 NC(=O)CN1CCCCCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K09 compound treatment 0.186 -0.00928 -0.27 0.185 -0.00833 -0.46 -0.5152 -0.9665 3119089 ChemDiv3_003045 CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)N3CCCC3)c4ccccc24)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K10 compound treatment 0.198 0.00272 0.08 0.198 0.00467 0.26 0.238 0.882 1363537 ChemDiv3_003046 Cc1ccc2nc(C)n3c4ccccc4c(NC=O)c3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K11 compound treatment 0.169 -0.0263 -0.76 0.168 -0.0253 -1.4 -1.5268 -0.9583 3022898 ChemDiv3_003047 COC(=O)c1ccc(cc1)C(=O)Nc2ccc3[nH]c(nc3c2)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K12 compound treatment 0.202 0.00672 0.19 0.204 0.0107 0.59 0.5543 0.8923 3119090 ChemDiv3_003048 NC(=S)C(=C1CCCC1)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K13 compound treatment 0.205 0.00972 0.28 0.178 -0.0153 -0.85 -0.4018 -0.4498 1509060 ChemDiv3_003049 O=c1[nH]cnc2n(ncc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K14 compound treatment 0.189 -0.00628 -0.18 0.187 -0.00633 -0.35 -0.3758 -0.9528 1733288 ChemDiv3_003050 CC1(CN2CC3(C)CN(C1)C2c4ccc(O)cc4O)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K15 compound treatment 0.197 0.00172 0.05 0.188 -0.00533 -0.3 -0.1736 -0.5803 3119091 ChemDiv3_003051 COC(=O)C/1=C(C)N(C)C(=O)\C1=C/c2cc(C)n(c2C)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K16 compound treatment 0.215 0.0197 0.57 0.197 0.00367 0.2 0.5453 0.9037 3022899 ChemDiv3_003052 Cc1ccc(cc1)C2=C/C(=C\c3ccccc3C)/C(=O)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K17 compound treatment 0.191 -0.00428 -0.12 0.189 -0.00433 -0.24 -0.2568 -0.9523 1528158 ChemDiv3_003053 COc1ccc(cc1)n2c(C)nc3ccccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K18 compound treatment 0.256 0.0607 1.75 0.254 0.0607 3.36 3.611 0.9539 1492398 ChemDiv3_003054 O=c1oc2ccccc2cc1c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K19 compound treatment 0.221 0.0257 0.74 0.242 0.0487 2.69 2.4282 0.8694 3022900 ChemDiv3_003055 CC(C)Oc1ccc2c(cc(=O)oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K20 compound treatment 0.216 0.0207 0.6 0.205 0.0117 0.65 0.8787 0.9992 3119092 ChemDiv3_003056 CCSc1ccsc1C2C(=C(N)N(C3=C2C(=O)CC(C)(C)C3)c4cccnc4)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K21 compound treatment 0.176 -0.0193 -0.56 0.184 -0.00933 -0.52 -0.7581 -0.9993 1582251 ChemDiv3_003057 O=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K22 compound treatment 0.2 0.00472 0.14 0.207 0.0137 0.76 0.6309 0.8211 3022901 ChemDiv3_003058 CN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)/OC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K23 mock treatment 0.177 -0.0183 -0.53 0.187 -0.00633 -0.35 -0.6204 -0.9804 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 K24 mock treatment 0.203 0.00772 0.22 0.186 -0.00733 -0.41 -0.1296 -0.2801 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L01 compound treatment 0.203 0.00772 0.22 0.204 0.0107 0.59 0.5746 0.9111 3022902 ChemDiv3_003059 CCN1C(=O)/C(=C/N(C)c2ccccc2)/OC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L02 compound treatment 0.207 0.0117 0.34 0.188 -0.00533 -0.3 0.0302 0.0673 3119093 ChemDiv3_003060 FC(F)(F)C1Cc2c(S1)c(=O)oc3ccc4ccccc4c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L03 compound treatment 0.224 0.0287 0.83 0.241 0.0477 2.64 2.4502 0.8864 1682835 ChemDiv3_003061 Cc1ccccc1CN2C(=O)C(O)(CC(=O)c3ccc4CCCCc4c3)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L04 compound treatment 0.184 -0.0113 -0.33 0.183 -0.0103 -0.57 -0.6342 -0.9642 1213120 ChemDiv3_003062 OC(=O)CCc1oc2cc(O)ccc2c(=O)c1c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L05 compound treatment 0.2 0.00472 0.14 0.192 -0.00133 -0.07 0.044 0.2844 3022903 ChemDiv3_003063 CSc1nc2ccccc2n1CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L06 compound treatment 0.196 7.19E-4 0.02 0.194 6.67E-4 0.04 0.0407 0.9628 3119094 ChemDiv3_003064 CCc1c(C)nc2ncnn2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L07 compound treatment 0.22 0.0247 0.71 0.222 0.0287 1.59 1.6253 0.9348 3119095 ChemDiv3_003065 CCCCc1ccc(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L08 compound treatment 0.19 -0.00528 -0.15 0.191 -0.00233 -0.13 -0.1989 -0.9966 1574439 ChemDiv3_003066 CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc3ccc4OCCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L09 compound treatment 0.303 0.108 3.1 0.291 0.0977 5.4 6.0165 0.9654 1292966 ChemDiv3_003067 CC1(C)CC(=O)C(=C(C1)NCc2ccccc2)C(=S)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L10 compound treatment 0.242 0.0467 1.35 0.213 0.0197 1.09 1.7216 0.9944 1711945 ChemDiv3_003068 COc1cc(CN(C)C)c(O)c(CN(C)C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L11 compound treatment 0.205 0.00972 0.28 0.193 -3.33E-4 -0.02 0.185 0.6591 1592604 ChemDiv3_003069 Clc1ccc(CN2C(=O)c3ccc(cc3C2=O)c4nc5ccccc5c(=O)o4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L12 compound treatment 0.196 7.19E-4 0.02 0.191 -0.00233 -0.13 -0.0766 -0.5861 1628631 ChemDiv3_003070 Nc1c(sc2nc3CCCc3cc12)C(=O)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L13 compound treatment 0.226 0.0307 0.89 0.221 0.0277 1.53 1.7085 0.9661 3119096 ChemDiv3_003071 CN(C)c1ccc(/N=C\2/C(=C(C#N)C(=O)N(C)C2=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L14 compound treatment 0.211 0.0157 0.45 0.195 0.00167 0.09 0.3856 0.8339 3119225 ChemDiv3_003072 Cc1cc(C)c2c(N)c(sc2n1)S(=O)Cc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L15 compound treatment 0.202 0.00672 0.19 0.198 0.00467 0.26 0.3195 0.9899 1171680 ChemDiv3_003073 OC1=C(C(N(CCCn2ccnc2)C1=O)c3cccc(Br)c3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L16 compound treatment 0.197 0.00172 0.05 0.179 -0.0143 -0.79 -0.5257 -0.6616 1601690 ChemDiv3_003074 CCCCS(=O)c1nc(cc(c1C#N)c2ccccc2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L17 compound treatment 0.21 0.0147 0.42 0.2 0.00667 0.37 0.5608 0.9976 3119226 ChemDiv3_003075 OC(=O)CN1C(=O)/C(=c\2/sc3nc4ccccc4n3c2=O)/c5cc(Br)ccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L18 compound treatment 0.191 -0.00428 -0.12 0.189 -0.00433 -0.24 -0.2568 -0.9523 3022904 ChemDiv3_003076 CCCCS(=O)CSc1nc(cc(c1C#N)c2ccccc2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L19 compound treatment 0.175 -0.0203 -0.58 0.188 -0.00533 -0.3 -0.622 -0.9499 1492207 ChemDiv3_003077 CN(CCO)S(=O)(=O)c1ccc-2c(c1)C(=NO)c3cc(ccc32)S(=O)(=O)N(C)CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L20 compound treatment 0.194 -0.00128 -0.04 0.214 0.0207 1.14 0.7825 0.6839 3022905 ChemDiv3_003078 CS(=O)C1CCCCC1(O)CSc2nc(cc(c2C#N)c3ccccc3)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L21 compound treatment 0.203 0.00772 0.22 0.19 -0.00333 -0.18 0.0269 0.0931 3119227 ChemDiv3_003079 COC(=O)/C=c/1\sc2=NCCn2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L22 compound treatment 0.183 -0.0123 -0.35 0.185 -0.00833 -0.46 -0.5763 -0.9915 1138814 ChemDiv3_003080 CC(=O)Nc1nc(NC(=O)C)nc(n1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L23 mock treatment 0.197 0.00172 0.05 0.2 0.00667 0.37 0.2959 0.7949 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 L24 mock treatment 0.196 7.19E-4 0.02 0.192 -0.00133 -0.07 -0.0375 -0.4896 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M01 compound treatment 0.198 0.00272 0.08 0.185 -0.00833 -0.46 -0.2706 -0.5786 1484138 ChemDiv3_003081 CC[N+]1(CC)Cc2c(C1)c(C(=C)C)c3ccccc3c2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M02 compound treatment 0.268 0.0727 2.1 0.27 0.0767 4.24 4.4816 0.9472 3119228 ChemDiv3_003082 CC/1=NOC(=O)\C1=C\c2ccc(cc2)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M03 compound treatment 0.199 0.00372 0.11 0.192 -0.00133 -0.07 0.0236 0.1816 1526199 ChemDiv3_003083 CCSc1nc2-c3ccccc3CC4(CCCC4)c2c(=O)n1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M04 compound treatment 0.189 -0.00628 -0.18 0.2 0.00667 0.37 0.1328 0.3232 1671329 ChemDiv3_003084 CC[N+]1(Cc2ccccc2)C3=C(CN(C)CC3)c4ccccc41 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M05 compound treatment 0.156 -0.0393 -1.13 0.148 -0.0453 -2.51 -2.5742 -0.9354 1542244 ChemDiv3_003085 CCCOc1ccc(cc1)c2nc(N(CC)CC)c3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M06 compound treatment 0.139 -0.0563 -1.62 0.174 -0.0193 -1.07 -1.9034 -0.9796 3022952 ChemDiv3_003086 Oc1ccc(/C=C\2/C(=O)CNC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M07 compound treatment 0.226 0.0307 0.89 0.224 0.0307 1.7 1.8259 0.954 1350361 ChemDiv3_003087 Fc1ccc(Nc2ncnc3c4ccccc4oc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M08 compound treatment 0.267 0.0717 2.07 0.272 0.0787 4.35 4.5394 0.9421 1709021 ChemDiv3_003088 COc1cccc2oc(c(Br)c12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M09 compound treatment 0.319 0.124 3.57 0.267 0.0737 4.08 5.4036 0.9978 3022953 ChemDiv3_003089 Fc1ccccc1N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)N4CCCC4)c5ccccc35)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M10 compound treatment 0.196 7.19E-4 0.02 0.194 6.67E-4 0.04 0.0407 0.9628 3022954 ChemDiv3_003090 CCOC(=O)/C(=C\1/CCCN1)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M11 compound treatment 0.196 7.19E-4 0.02 0.205 0.0117 0.65 0.4711 0.7294 1509599 ChemDiv3_003091 CCc1nnc(NC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M12 compound treatment 0.189 -0.00628 -0.18 0.19 -0.00333 -0.18 -0.2584 -1.0 1712524 ChemDiv3_003092 CC1=C(C(C(=C(N1)SCC(=O)N)C#N)c2ccco2)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M13 compound treatment 0.201 0.00572 0.16 0.187 -0.00633 -0.35 -0.1312 -0.3389 3119229 ChemDiv3_003093 CCN(CC)CC#Cc1cccc(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M14 compound treatment 0.193 -0.00228 -0.07 0.194 6.67E-4 0.04 -0.0204 -0.2707 1297646 ChemDiv3_003094 CC1(CN2CC3(C)CN(C1)C2C4CCCCC4)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M15 compound treatment 0.184 -0.0113 -0.33 0.195 0.00167 0.09 -0.1647 -0.4873 3119230 ChemDiv3_003095 CCC1(CC)Cc2ccccc2-c3nc(oc(=O)c31)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M16 compound treatment 0.229 0.0337 0.97 0.234 0.0407 2.25 2.2783 0.9295 3119231 ChemDiv3_003096 CCc1ccc(cc1)n2c(C)cc(/C=C/3\SC(=S)N(CC=C)C3=O)c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M17 compound treatment 0.198 0.00272 0.08 0.188 -0.00533 -0.3 -0.1533 -0.5019 1403000 ChemDiv3_003097 O=c1n(c(CNc2ccccc2)nc3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M18 compound treatment 0.171 -0.0243 -0.7 0.166 -0.0273 -1.51 -1.5643 -0.9387 1363942 ChemDiv3_003098 Nc1cccc(Nc2ncnc3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M19 compound treatment 0.189 -0.00628 -0.18 0.194 6.67E-4 0.04 -0.1019 -0.5517 3022955 ChemDiv3_003099 CN(C)c1ccc(cc1)c2nc(cc(=O)o2)c3cccc(I)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M20 compound treatment 0.232 0.0367 1.06 0.253 0.0597 3.3 3.0828 0.8892 3119232 ChemDiv3_003100 Cc1cc(C2C(=C(N)N(C3=C2C(=O)CC(C3)c4ccccc4)c5ccccc5Cl)C#N)c(C)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M21 compound treatment 0.18 -0.0153 -0.44 0.185 -0.00833 -0.46 -0.6375 -0.9997 1607622 ChemDiv3_003101 CC(C)OC(=O)c1ccc(NC(=O)CSc2nc3cccnc3[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M22 compound treatment 0.212 0.0167 0.48 0.205 0.0117 0.65 0.7972 0.9896 1914743 ChemDiv3_003102 CCCN1C(=O)/C(=C/C=C\2/Oc3ccccc3N2CCC(=O)O)/N(CCO)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M23 mock treatment 0.193 -0.00228 -0.07 0.186 -0.00733 -0.41 -0.3334 -0.8111 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 M24 mock treatment 0.199 0.00372 0.11 0.196 0.00267 0.15 0.1801 0.9877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N01 compound treatment 0.24 0.0447 1.29 0.248 0.0547 3.02 3.0502 0.9277 3022956 ChemDiv3_003103 OCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N02 compound treatment 0.202 0.00672 0.19 0.199 0.00567 0.31 0.3586 0.9732 3119233 ChemDiv3_003104 COC(=O)C1SC2(CC1(O)c3c(OC)c4ccoc4c(OC)c3O2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N03 compound treatment 0.222 0.0267 0.77 0.227 0.0337 1.86 1.8617 0.9236 3022957 ChemDiv3_003105 Cc1ccccc1CN2C(=O)C(O)(CC(=O)/C=C\c3ccccc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N04 compound treatment 0.235 0.0397 1.14 0.227 0.0337 1.86 2.1267 0.9727 1613163 ChemDiv3_003106 COC(=O)c1c(C)oc2ccc(OCc3ccc(Br)cc3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N05 compound treatment 0.209 0.0137 0.4 0.201 0.00767 0.42 0.5795 0.9994 1321741 ChemDiv3_003107 CCCn1c(SCC(=O)N2c3ccccc3Sc4ccccc24)nc5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N06 compound treatment 0.19 -0.00528 -0.15 0.175 -0.0183 -1.01 -0.8249 -0.8042 1696278 ChemDiv3_003108 Cc1ccc2nc(c(CN3CCCC3)c(O)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N07 compound treatment 0.207 0.0117 0.34 0.193 -3.33E-4 -0.02 0.2258 0.6675 1343499 ChemDiv3_003109 CCCN1C(Nc2ccccc2C1=O)c3ccc(OC)c(OC)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N08 compound treatment 0.205 0.00972 0.28 0.194 6.67E-4 0.04 0.2242 0.7934 1737251 ChemDiv3_003110 CCOC(=O)C1=C(Nc2ncnn2C1c3ccc(OCc4ccccc4)cc3)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N09 compound treatment 0.142 -0.0533 -1.54 0.145 -0.0483 -2.67 -2.9769 -0.9653 1201402 ChemDiv3_003111 CN(C)CCc1cc2OCOc2c3c1ccc4ccccc43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N10 compound treatment 0.174 -0.0213 -0.61 0.166 -0.0273 -1.51 -1.5031 -0.921 1739556 ChemDiv3_003112 Oc1ccccc1CN2CCCN(Cc3ccccc3O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N11 compound treatment 0.223 0.0277 0.8 0.23 0.0367 2.03 1.9995 0.917 1119081 ChemDiv3_003113 Clc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N12 compound treatment 0.188 -0.00728 -0.21 0.188 -0.00533 -0.3 -0.3571 -0.9861 1853335 ChemDiv3_003114 CCN(CC)C(=O)c1sc2nc3CCCCCc3cc2c1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N13 compound treatment 0.178 -0.0173 -0.5 0.175 -0.0183 -1.01 -1.0695 -0.9464 3119234 ChemDiv3_003115 CC/1=NOC(=O)\C1=C/c2ccc(O)c(O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N14 compound treatment 0.235 0.0397 1.14 0.228 0.0347 1.92 2.1658 0.9696 3022958 ChemDiv3_003116 Cc1cc(C)c(C#N)c(SCSCc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N15 compound treatment 0.201 0.00572 0.16 0.187 -0.00633 -0.35 -0.1312 -0.3389 1503378 ChemDiv3_003117 OC1=C(C(N(CCCN2CCOCC2)C1=O)c3cccs3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N16 compound treatment 0.207 0.0117 0.34 0.195 0.00167 0.09 0.304 0.8684 3119235 ChemDiv3_003118 Cc1ccc(cc1)c2cc(c(C#N)c(SCS(=O)Cc3ccccc3)n2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N17 compound treatment 0.215 0.0197 0.57 0.211 0.0177 0.98 1.0931 0.9667 1283724 ChemDiv3_003119 Cc1ccc(OCC(=O)n2c(SCc3ccc(F)cc3)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N18 compound treatment 0.254 0.0587 1.69 0.243 0.0497 2.75 3.1399 0.9729 3119236 ChemDiv3_003120 O=S(CSc1nc(cc(c1C#N)c2ccccc2)c3cccs3)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N19 compound treatment 0.199 0.00372 0.11 0.196 0.00267 0.15 0.1801 0.9877 1526293 ChemDiv3_003121 O=C(Nc1nccs1)C2(CC3CC4C2)CC(C3)(C4)C(=O)Nc5nccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N20 compound treatment 0.193 -0.00228 -0.07 0.187 -0.00633 -0.35 -0.2943 -0.8254 1056485 ChemDiv3_003122 O=C1CCCCC1Sc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N21 compound treatment 0.216 0.0207 0.6 0.254 0.0607 3.36 2.7958 0.82 3022959 ChemDiv3_003123 FC(F)(F)c1cc(nn1C(=S)N2CCOCC2)c3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N22 compound treatment 0.197 0.00172 0.05 0.187 -0.00633 -0.35 -0.2128 -0.6012 1160068 ChemDiv3_003124 CCN(CC)C(=O)Sc1cccc2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N23 mock treatment 0.19 -0.00528 -0.15 0.187 -0.00633 -0.35 -0.3554 -0.9303 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 N24 mock treatment 0.195 -2.81E-4 -0.01 0.198 0.00467 0.26 0.1768 0.6846 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O01 compound treatment 0.227 0.0317 0.91 0.251 0.0577 3.19 2.9026 0.8745 3022960 ChemDiv3_003125 CC1(C)OC(=O)C(=Cc2ccccc2F)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O02 compound treatment 0.219 0.0237 0.68 0.218 0.0247 1.36 1.4485 0.9489 3119237 ChemDiv3_003126 Clc1cc(Cl)cc(c1)N2NC(=O)/C(=C\3/Nc4ccccc4C3=O)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O03 compound treatment 0.183 -0.0123 -0.35 0.193 -3.33E-4 -0.02 -0.2633 -0.7429 3022961 ChemDiv3_003127 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(Cl)cc2)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O04 compound treatment 0.201 0.00572 0.16 0.202 0.00867 0.48 0.4556 0.8986 1192351 ChemDiv3_003128 CC[N+]1(CCC2CC1)CC2C(O)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O05 compound treatment 0.194 -0.00128 -0.04 0.199 0.00567 0.31 0.1956 0.6195 3119238 ChemDiv3_003129 CCCOc1ccc(cc1)c2nc(OCC)c3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O06 compound treatment 0.208 0.0127 0.37 0.202 0.00867 0.48 0.5983 0.9912 3022962 ChemDiv3_003130 Cc1ccc(NC2=CC(=O)NC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O07 compound treatment 0.196 7.19E-4 0.02 0.194 6.67E-4 0.04 0.0407 0.9628 1516607 ChemDiv3_003131 CCS(=O)(=O)N1CCN(CC2CCC=CC2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O08 compound treatment 0.238 0.0427 1.23 0.233 0.0397 2.19 2.4226 0.9627 3022963 ChemDiv3_003132 COc1ccc(N/C(=C(/C=C/2\Nc3ccccc3C2=O)\C#N)/N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O09 compound treatment 0.201 0.00572 0.16 0.202 0.00867 0.48 0.4556 0.8986 3119370 ChemDiv3_003133 COc1ccc(OCCn2cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O10 compound treatment 0.211 0.0157 0.45 0.201 0.00767 0.42 0.6203 0.9995 3022964 ChemDiv3_003134 CN(C)/C=N/c1c(C#N)c(C)n(c1C(=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O11 compound treatment 0.266 0.0707 2.04 0.263 0.0697 3.85 4.1669 0.9556 1338630 ChemDiv3_003135 CC(C)(c1ccccc1)c2ccc(OCC(=O)NC3CCCC3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O12 compound treatment 0.206 0.0107 0.31 0.208 0.0147 0.81 0.7923 0.9124 1623139 ChemDiv3_003136 O=C1N(CCSc2nc(cc(c3ccco3)c2C#N)c4ccccc4)C(=O)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O13 compound treatment 0.2 0.00472 0.14 0.179 -0.0143 -0.79 -0.4646 -0.5774 3022965 ChemDiv3_003137 Cc1cccc(C#CCN2CCCCC2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O14 compound treatment 0.202 0.00672 0.19 0.198 0.00467 0.26 0.3195 0.9899 1073936 ChemDiv3_003138 Nn1cnnc1SCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O15 compound treatment 0.201 0.00572 0.16 0.2 0.00667 0.37 0.3774 0.9341 1709316 ChemDiv3_003139 CC1(C)Cc2ccccc2-c3nc(c4ccccc4)n(CCO)c(=O)c31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O16 compound treatment 0.248 0.0527 1.52 0.234 0.0407 2.25 2.6655 0.9817 3022966 ChemDiv3_003140 CN1C(=O)C(=CC2CC(=NN(C2=O)c3ccccc3)C)C(=O)N(C)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O17 compound treatment 0.202 0.00672 0.19 0.207 0.0137 0.76 0.6716 0.8604 1457475 ChemDiv3_003141 CCOC(=S)SCc1nc2ccccc2c(=O)n1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O18 compound treatment 0.162 -0.0333 -0.96 0.168 -0.0253 -1.4 -1.6694 -0.9829 1557182 ChemDiv3_003142 C1CCCN(CC1)c2nc(nc3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O19 compound treatment 0.233 0.0377 1.09 0.221 0.0277 1.53 1.8512 0.9859 3022967 ChemDiv3_003143 Ic1cccc(c1)c2nc(cc(=O)o2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O20 compound treatment 0.219 0.0237 0.68 0.219 0.0257 1.42 1.4876 0.9438 3119371 ChemDiv3_003144 CCSc1sc(CC)cc1C2C(=C(C)NC3=C2C(=O)CCC3)C(=O)Nc4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O21 compound treatment 0.129 -0.0663 -1.91 0.12 -0.0733 -4.06 -4.2199 -0.941 3119372 ChemDiv3_003145 COc1cc(Br)cc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc23)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O22 compound treatment 0.192 -0.00328 -0.09 0.196 0.00267 0.15 0.0375 0.2137 3022968 ChemDiv3_003146 CCn1c(=S)ccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O23 mock treatment 0.188 -0.00728 -0.21 0.196 0.00267 0.15 -0.0441 -0.1718 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 O24 mock treatment 0.211 0.0157 0.45 0.186 -0.00733 -0.41 0.0334 0.055 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P01 compound treatment 0.275 0.0797 2.3 0.26 0.0667 3.69 4.233 0.9741 1125247 ChemDiv3_003147 OC(=O)c1cc2cccc(CC=C)c2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P02 compound treatment 0.199 0.00372 0.11 0.201 0.00767 0.42 0.3757 0.8588 1617401 ChemDiv3_003148 COc1ccc2n(Cc3ccccc3)c(C)c(C(=O)N4CCCC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P03 compound treatment 0.254 0.0587 1.69 0.246 0.0527 2.91 3.2573 0.9666 1563489 ChemDiv3_003149 Fc1cccc(c1)C(=O)Nc2ccc(cc2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P04 compound treatment 0.203 0.00772 0.22 0.206 0.0127 0.7 0.6529 0.8879 1184530 ChemDiv3_003150 Cc1ccccc1COc2ccc3oc(c(C(=O)O)c3c2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P05 compound treatment 0.212 0.0167 0.48 0.218 0.0247 1.36 1.3058 0.9022 3022969 ChemDiv3_003151 CCC(C)Sc1nc(=O)c2ccccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P06 compound treatment 0.219 0.0237 0.68 0.203 0.00967 0.53 0.8616 0.9926 1012560 ChemDiv3_003152 OCCNc1ncnc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P07 compound treatment 0.207 0.0117 0.34 0.205 0.0117 0.65 0.6953 0.9543 1510943 ChemDiv3_003153 CCCCN1CNC(=S)NC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P08 compound treatment 0.207 0.0117 0.34 0.194 6.67E-4 0.04 0.2649 0.7797 1188027 ChemDiv3_003154 CCOc1ccc2c3CCCc3c(=O)oc2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P09 compound treatment 0.188 -0.00728 -0.21 0.199 0.00567 0.31 0.0733 0.1943 3119373 ChemDiv3_003155 COc1cccc(NC2=Nc3cccc4cccc2c34)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P10 compound treatment 0.197 0.00172 0.05 0.199 0.00567 0.31 0.2567 0.8088 1058532 ChemDiv3_003156 OC1CCCN(Cc2ccccc2)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P11 compound treatment 0.198 0.00272 0.08 0.203 0.00967 0.53 0.4336 0.8021 1124382 ChemDiv3_003157 COc1cccc(c1)c2nc3cc(OC)c(OC)cc3c(=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P12 compound treatment 0.221 0.0257 0.74 0.216 0.0227 1.25 1.411 0.9685 3022970 ChemDiv3_003158 Clc1ccc(CN2C(=O)N/C(=C\c3ccccc3Cl)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P13 compound treatment 0.219 0.0237 0.68 0.221 0.0277 1.53 1.5658 0.934 3119374 ChemDiv3_003159 CC/1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)\C1=C/c3ccc(o3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P14 compound treatment 0.222 0.0267 0.77 0.213 0.0197 1.09 1.314 0.9857 1353343 ChemDiv3_003160 Clc1ccc(CS(=O)c2nc3CCCCc3cc2C#N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P15 compound treatment 0.207 0.0117 0.34 0.199 0.00567 0.31 0.4605 0.9993 3119375 ChemDiv3_003161 Cc1ccc(cc1)c2nc(C#N)c(NCCCn3ccnc3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P16 compound treatment 0.2 0.00472 0.14 0.186 -0.00733 -0.41 -0.1907 -0.4457 1505579 ChemDiv3_003162 CCS(=O)CCSc1nc(cc(c1C#N)c2ccccc2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P17 compound treatment 0.223 0.0277 0.8 0.235 0.0417 2.31 2.1951 0.8997 1293590 ChemDiv3_003163 COc1ccc(cc1OC)C2N(C(=O)C(=C2C(=O)c3ccc(F)cc3)O)c4nnc(C)s4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P18 compound treatment 0.278 0.0827 2.38 0.255 0.0617 3.41 4.0985 0.9846 3119376 ChemDiv3_003164 CCCCS(=O)c1sc2nc(cc(c3ccccc3)c2c1N)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P19 compound treatment 0.22 0.0247 0.71 0.204 0.0107 0.59 0.9211 0.9956 1334571 ChemDiv3_003165 COC(=O)C(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P20 compound treatment 0.2 0.00472 0.14 0.195 0.00167 0.09 0.1614 0.9821 3119377 ChemDiv3_003166 CCS(=O)(=O)CCSc1nc(C)cc(C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P21 compound treatment 0.221 0.0257 0.74 0.23 0.0367 2.03 1.9587 0.9068 3023071 ChemDiv3_003167 FC(F)(F)c1cc(nn1C(=S)N2CCCCCC2)c3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P22 compound treatment 0.23 0.0347 1.0 0.25 0.0567 3.14 2.9246 0.8886 3119378 ChemDiv3_003168 N=C/1N2C(=CSC2=NC(=O)\C1=C/c3cccs3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P23 mock treatment 0.223 0.0277 0.8 0.208 0.0147 0.81 1.1387 1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2009 P24 mock treatment 0.212 0.0167 0.48 0.239 0.0457 2.53 2.1274 0.8271 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A01 compound treatment 0.223 0.027 0.78 0.197 8.13E-4 0.04 0.5827 0.7467 1286976 ChemDiv3_003169 COc1ccc(cc1)n2c(NN)nc3sc4CCCc4c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A02 compound treatment 0.232 0.036 1.04 0.238 0.0418 2.31 2.3702 0.9347 1560637 ChemDiv3_003170 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)C)S(=O)(=O)c3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A03 compound treatment 0.192 -0.00397 -0.11 0.198 0.00181 0.1 -0.01 -0.0656 3119379 ChemDiv3_003171 CCN(CC)S(=O)(=O)c1ccc(cc1)c2cs/c(=N\c3ccc(C)cc3)/n2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A04 compound treatment 0.201 0.00503 0.15 0.215 0.0188 1.04 0.8386 0.7979 1585858 ChemDiv3_003172 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)NC(=S)N4CCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A05 compound treatment 0.186 -0.00997 -0.29 0.17 -0.0262 -1.45 -1.2277 -0.8311 1866874 ChemDiv3_003173 CN(CC(O)Cn1c2ccccc2c3ccccc13)S(=O)(=O)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A06 compound treatment 0.208 0.012 0.35 0.215 0.0188 1.04 0.9812 0.8944 1618410 ChemDiv3_003174 CC1(C)Cc2c(CO1)sc3nc(NN)n(Cc4ccccc4)c(=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A07 compound treatment 0.124 -0.072 -2.07 0.131 -0.0652 -3.61 -4.0172 -0.9655 1669656 ChemDiv3_003175 C(NC1CCCc2c1[nH]c3ccc(cc23)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A08 compound treatment 0.165 -0.031 -0.89 0.163 -0.0332 -1.84 -1.9296 -0.9451 3023072 ChemDiv3_003176 Cc1cc(NC2CCCCC2)nc(NCc3ccccc3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A09 compound treatment 0.271 0.075 2.16 0.232 0.0358 1.98 2.9303 0.999 1313123 ChemDiv3_003177 Clc1ccccc1C(=O)Nc2ccc(cc2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A10 compound treatment 0.203 0.00703 0.2 0.188 -0.00819 -0.45 -0.177 -0.3567 1391391 ChemDiv3_003178 O=C(CN1C(=O)c2ccccc2C1=O)N(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A11 compound treatment 0.147 -0.049 -1.41 0.153 -0.0432 -2.39 -2.6877 -0.9684 1356650 ChemDiv3_003179 Fc1ccccc1Nc2nc(NCc3ccccc3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A12 compound treatment 0.269 0.073 2.1 0.269 0.0728 4.03 4.3371 0.9542 3119380 ChemDiv3_003180 COc1ccc(/C=C/2\SC(=S)N(CC3CCCO3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A13 compound treatment 0.173 -0.023 -0.66 0.185 -0.0112 -0.62 -0.9058 -0.9994 1433370 ChemDiv3_003181 Cc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A14 compound treatment 0.169 -0.027 -0.78 0.175 -0.0212 -1.17 -1.3786 -0.9801 1026172 ChemDiv3_003182 NC(=N)Nc1nc2ccccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A15 compound treatment 0.191 -0.00497 -0.14 0.199 0.00281 0.16 0.0088 0.0415 3119381 ChemDiv3_003183 CC(=O)Nc1c(O)[nH]c2ccc(C)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A16 compound treatment 0.267 0.071 2.05 0.269 0.0728 4.03 4.2964 0.9507 1236383 ChemDiv3_003184 Fc1ccccc1C(=O)n2c3CCCCc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A17 compound treatment 0.19 -0.00597 -0.17 0.205 0.00881 0.49 0.2231 0.4315 3023073 ChemDiv3_003185 CCSc1nc2ccccc2n1C(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A18 compound treatment 0.232 0.036 1.04 0.252 0.0558 3.09 2.9179 0.8956 3119528 ChemDiv3_003186 CCC(N1C(=O)c2ccccc2C1=O)C(=O)N3c4ccccc4Sc5ccc(cc35)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A19 compound treatment 0.201 0.00503 0.15 0.203 0.00681 0.38 0.3691 0.9138 1545724 ChemDiv3_003187 COc1ccc(cc1)C2N(CCN2C(=O)c3ccc(C)cc3)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A20 compound treatment 0.191 -0.00497 -0.14 0.22 0.0238 1.32 0.8304 0.6266 3119529 ChemDiv3_003188 Cc1cc(C)c(C#N)c(SCc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A21 compound treatment 0.19 -0.00597 -0.17 0.189 -0.00719 -0.4 -0.4029 -0.9297 1360295 ChemDiv3_003189 CCCC(=O)Oc1ccc(cc1)N(C(=O)CCC)S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A22 compound treatment 0.2 0.00403 0.12 0.19 -0.00619 -0.34 -0.1599 -0.4423 1447802 ChemDiv3_003190 Fc1ccc(cc1)C(=O)N2c3ccccc3C=Cc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A23 mock treatment 0.191 -0.00497 -0.14 0.199 0.00281 0.16 0.0088 0.0415 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 A24 mock treatment 0.254 0.058 1.67 0.211 0.0148 0.82 1.7622 0.9461 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B01 compound treatment 0.238 0.042 1.21 0.221 0.0248 1.37 1.8274 0.9981 3119530 ChemDiv3_003191 CC1C=CCC2C1C(=O)N(C2=O)c3cccc(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B02 compound treatment 0.222 0.026 0.75 0.225 0.0288 1.59 1.6578 0.9409 3119531 ChemDiv3_003192 Nc1nc(SC/C=C/c2ccccc2)nc3sc4CCCCc4c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B03 compound treatment 0.202 0.00603 0.17 0.202 0.00581 0.32 0.3503 0.9583 1464526 ChemDiv3_003193 CCOC(=O)c1c(NC(=O)c2ccco2)sc3C(=O)CCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B04 compound treatment 0.206 0.01 0.29 0.216 0.0198 1.1 0.9796 0.8641 3119532 ChemDiv3_003194 CCOC(=O)c1c(C)oc-2c1/C(=C/NCCC3=CCCCC3)/C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B05 compound treatment 0.211 0.015 0.43 0.218 0.0218 1.21 1.1597 0.9044 3119533 ChemDiv3_003195 OC(=O)CCN1C(=O)/C(=C/c2ccccn2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B06 compound treatment 0.203 0.00703 0.2 0.194 -0.00219 -0.12 0.0577 0.2445 3119534 ChemDiv3_003196 CCOC(=O)C1=CC(=C2C(=O)NC(=O)NC2=O)c3ccccc3O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B07 compound treatment 0.267 0.071 2.05 0.271 0.0748 4.14 4.3746 0.9473 3023099 ChemDiv3_003197 FC(F)(F)c1ccccc1NC(=O)CN2C(=O)/C(=C/c3ccccc3Cl)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B08 compound treatment 0.184 -0.012 -0.34 0.193 -0.00319 -0.18 -0.3686 -0.9515 1219353 ChemDiv3_003198 O=C(CSC1=C(C#N)C(CC(=O)N1)c2ccccc2)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B09 compound treatment 0.199 0.00303 0.09 0.205 0.00881 0.49 0.4066 0.8207 3023100 ChemDiv3_003199 CN(Cc1ccccc1)C(=S)NC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B10 compound treatment 0.214 0.018 0.52 0.214 0.0178 0.99 1.0644 0.9553 3119535 ChemDiv3_003200 Cc1[nH]c2ccccc2c1C(Nc3cccc(c3)C(F)(F)F)c4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B11 compound treatment 0.196 3.13E-5 0.0 0.197 8.13E-4 0.04 0.0324 0.7211 1069911 ChemDiv3_003201 Cc1ccc(cc1)S(=O)(=O)N2CN3CN(CN(C2)C3)S(=O)(=O)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B12 compound treatment 0.248 0.052 1.5 0.247 0.0508 2.81 3.0484 0.9567 1300854 ChemDiv3_003202 CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc4sc(C)nc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B13 compound treatment 0.222 0.026 0.75 0.236 0.0398 2.2 2.0882 0.8973 1562840 ChemDiv3_003203 CC(C)Cc1ccc(cc1)C(C)C(=O)NC(C)Cc2c[nH]c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B14 compound treatment 0.228 0.032 0.92 0.231 0.0348 1.93 2.0148 0.9433 3119536 ChemDiv3_003204 CCOC(=O)C1=CC(=C2C(=O)N(CC)C(=S)N(CC)C2=O)c3ccccc3O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B15 compound treatment 0.199 0.00303 0.09 0.192 -0.00419 -0.23 -0.1021 -0.4121 1519780 ChemDiv3_003205 NS(=O)(=O)c1ccc(NC(=O)C2CCCNC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B16 compound treatment 0.203 0.00703 0.2 0.214 0.0178 0.99 0.8402 0.835 1286586 ChemDiv3_003206 CCOC(=O)c1c(oc2ccc(OCc3ccc(cc3)C(=O)OC)cc12)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B17 compound treatment 0.262 0.066 1.9 0.299 0.103 5.69 5.3682 0.8949 1529438 ChemDiv3_003207 CCc1ccc(cc1)n2nc3ccc(NC(=O)c4ccccc4Br)cc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B18 compound treatment 0.202 0.00603 0.17 0.197 8.13E-4 0.04 0.1547 0.8616 3119537 ChemDiv3_003208 CCc1nnc2c3c(c(C)sc3ncn12)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B19 compound treatment 0.207 0.011 0.32 0.211 0.0148 0.82 0.8043 0.915 3119538 ChemDiv3_003209 CC1=CCC2(C(C1)c3ccc(Br)cc3)C(=O)OC(C)(C)OC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B20 compound treatment 0.213 0.017 0.49 0.208 0.0118 0.65 0.8093 0.99 3023101 ChemDiv3_003210 C1CCc2c(C1)c(nc3ccc4ccccc4c23)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B21 compound treatment 0.355 0.159 4.58 0.325 0.129 7.13 8.2808 0.9772 3119539 ChemDiv3_003211 Clc1ccc(OCCn2c(NC(=S)Nc3ccccc3)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B22 compound treatment 0.197 0.00103 0.03 0.194 -0.00219 -0.12 -0.0646 -0.5181 3023102 ChemDiv3_003212 CCOC(=O)N1CCN(CC1)C(=O)/C(=C/c2ccccc2Cl)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B23 mock treatment 0.193 -0.00297 -0.09 0.206 0.00981 0.54 0.3234 0.5884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 B24 mock treatment 0.21 0.014 0.4 0.213 0.0168 0.93 0.9437 0.9304 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C01 compound treatment 0.212 0.016 0.46 0.198 0.00181 0.1 0.3976 0.841 3119540 ChemDiv3_003213 CCC1(CN(CC2(CC)CN(C1)S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccccc4)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C02 compound treatment 0.195 -9.69E-4 -0.03 0.207 0.0108 0.6 0.4033 0.6734 1175485 ChemDiv3_003214 CCOC(=O)c1c(oc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C03 compound treatment 0.166 -0.03 -0.86 0.152 -0.0442 -2.44 -2.3396 -0.9023 3023103 ChemDiv3_003215 CCOc1ccc(/N=c/2\scc(c3ccc(Cl)s3)n2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C04 compound treatment 0.183 -0.013 -0.37 0.179 -0.0172 -0.95 -0.9368 -0.9168 3023104 ChemDiv3_003216 O=C1c2ccccc2C(=Cc3cccs3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C05 compound treatment 0.187 -0.00897 -0.26 0.19 -0.00619 -0.34 -0.4249 -0.9904 3119541 ChemDiv3_003217 CC1=C(C(NC(=O)N1)c2ccc(C)cc2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C06 compound treatment 0.18 -0.016 -0.46 0.19 -0.00619 -0.34 -0.5675 -0.9894 1374480 ChemDiv3_003218 CCNC(=S)Nc1sc2COC(C)(C)Cc2c1C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C07 compound treatment 0.172 -0.024 -0.69 0.193 -0.00319 -0.18 -0.6132 -0.86 1491281 ChemDiv3_003219 CCNC(=O)C1CCCc2c1[nH]c3ccc(Cl)cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C08 compound treatment 0.185 -0.011 -0.32 0.191 -0.00519 -0.29 -0.4265 -0.9988 3023105 ChemDiv3_003220 Cc1cc(OCC=C)nc(n1)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C09 compound treatment 0.136 -0.06 -1.73 0.223 0.0268 1.48 -0.1732 -0.076 1399234 ChemDiv3_003221 CCc1ccc2oc(nc2c1)c3ccc(NC(=O)c4ccccc4)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C10 compound treatment 0.184 -0.012 -0.34 0.191 -0.00519 -0.29 -0.4469 -0.9958 1371725 ChemDiv3_003222 O=P(CN(CC1CCCO1)Cc2cccs2)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C11 compound treatment 0.184 -0.012 -0.34 0.179 -0.0172 -0.95 -0.9164 -0.9059 3023106 ChemDiv3_003223 CCOC(=O)c1cnn(c1N)c2ncnc3sc4CCCCc4c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C12 compound treatment 0.187 -0.00897 -0.26 0.182 -0.0142 -0.78 -0.7379 -0.8928 3119542 ChemDiv3_003224 O=C/1N(CC2CCCO2)C(=S)S\C1=C/C3CCC=CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C13 compound treatment 0.221 0.025 0.72 0.199 0.00281 0.16 0.6202 0.8403 1425019 ChemDiv3_003225 COc1ccc(cc1)C(=O)Nc2cccc(c2)c3nc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C14 compound treatment 0.182 -0.014 -0.4 0.186 -0.0102 -0.56 -0.6833 -0.9864 3119543 ChemDiv3_003226 CC1CC(C)(C)N(C(=O)c2ccccc2F)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C15 compound treatment 0.171 -0.025 -0.72 0.169 -0.0272 -1.5 -1.5726 -0.943 3023107 ChemDiv3_003227 CCOC(=O)c1cccc2/C(=N\O)/c3ccccc3-c21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C16 compound treatment 0.192 -0.00397 -0.11 0.199 0.00281 0.16 0.0292 0.1509 3119544 ChemDiv3_003228 CCOC(=O)C1=CS/C(=C\2/C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccc(OCC)cc23)/S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C17 compound treatment 0.188 -0.00797 -0.23 0.195 -0.00119 -0.07 -0.2089 -0.8743 1029312 ChemDiv3_003229 OC(=O)c1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C18 compound treatment 0.192 -0.00397 -0.11 0.187 -0.00919 -0.51 -0.4403 -0.8451 3119545 ChemDiv3_003230 Cc1ccc(cc1)C(=O)N2CCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C19 compound treatment 0.217 0.021 0.61 0.229 0.0328 1.82 1.7124 0.8947 3119546 ChemDiv3_003231 CC(C)CCSc1nc(N)c2c3C(C)CCCc3sc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C20 compound treatment 0.218 0.022 0.63 0.23 0.0338 1.87 1.7719 0.8969 3023108 ChemDiv3_003232 CSc1nc(cc(c2cccs2)c1C#N)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C21 compound treatment 0.189 -0.00697 -0.2 0.188 -0.00819 -0.45 -0.4624 -0.933 3023109 ChemDiv3_003233 Cc1ccc(cc1)S(=O)(=O)N=C2C=CC(=O)C=C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C22 compound treatment 0.179 -0.017 -0.49 0.184 -0.0122 -0.67 -0.8227 -0.9876 1523680 ChemDiv3_003234 CN1C2CCC1C=C(C2)N(C(=O)c3ccc(Cl)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C23 mock treatment 0.175 -0.021 -0.6 0.182 -0.0142 -0.78 -0.9824 -0.9917 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 C24 mock treatment 0.198 0.00203 0.06 0.188 -0.00819 -0.45 -0.2789 -0.6106 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D01 compound treatment 0.205 0.00903 0.26 0.196 -1.87E-4 -0.01 0.1767 0.6784 1419514 ChemDiv3_003235 Brc1ccc(cc1)C(=O)COC(=O)C(Cc2ccccc2)N3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D02 compound treatment 0.195 -9.69E-4 -0.03 0.188 -0.00819 -0.45 -0.3401 -0.7493 1537888 ChemDiv3_003236 CCCn1c(N)nc2n(C)c(=O)n(C)c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D03 compound treatment 0.197 0.00103 0.03 0.189 -0.00719 -0.4 -0.2602 -0.6524 3119547 ChemDiv3_003237 CCOC(=O)N1CCC(=C(C#N)C(=O)Nc2cc(OC)ccc2OC)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D04 compound treatment 0.275 0.079 2.28 0.256 0.0598 3.31 3.9508 0.9834 3119682 ChemDiv3_003238 CCOC(=O)c1c(C)oc-2c1/C(=C/NCCc3c[nH]c4ccccc34)/C(=O)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D05 compound treatment 0.205 0.00903 0.26 0.2 0.00381 0.21 0.3332 0.9946 1526203 ChemDiv3_003239 Cc1cccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D06 compound treatment 0.182 -0.014 -0.4 0.187 -0.00919 -0.51 -0.6441 -0.9933 1546958 ChemDiv3_003240 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)NCCc4ccc(OC)c(OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D07 compound treatment 0.214 0.018 0.52 0.231 0.0348 1.93 1.7295 0.8669 3023138 ChemDiv3_003241 CCOC(=O)C1=C(NC(=O)c2ccco2)Oc3ccc4ccccc4c3C1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D08 compound treatment 0.197 0.00103 0.03 0.203 0.00681 0.38 0.2875 0.7605 1685642 ChemDiv3_003242 Cc1ccccc1NC(=O)CSC2=C(C#N)C(C3=C(CCCC3=O)N2)c4ccccc4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D09 compound treatment 0.177 -0.019 -0.55 0.185 -0.0112 -0.62 -0.8243 -0.9981 3023139 ChemDiv3_003243 S=C(NCCCN1CCOCC1)N(Cc2ccccc2)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D10 compound treatment 0.199 0.00303 0.09 0.191 -0.00519 -0.29 -0.1412 -0.4705 3119683 ChemDiv3_003244 Cc1[nH]c2ccccc2c1C(Nc3ccccc3C(F)(F)F)c4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D11 compound treatment 0.204 0.00803 0.23 0.212 0.0158 0.87 0.7823 0.8644 1631606 ChemDiv3_003245 CCOc1ccc(cc1)C(=O)n2cnc3cc(C)c(C)cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D12 compound treatment 0.271 0.075 2.16 0.249 0.0528 2.92 3.5954 0.989 1137693 ChemDiv3_003246 CCN1C(=O)c2cccc3c(NC(=O)c4ccc(cc4)S(=O)(=O)N5CCCCC5C)ccc1c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D13 compound treatment 0.181 -0.015 -0.43 0.19 -0.00619 -0.34 -0.5472 -0.9934 1575379 ChemDiv3_003247 O=C(CCCN1C(=O)c2ccccc2C1=O)n3ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D14 compound treatment 0.199 0.00303 0.09 0.194 -0.00219 -0.12 -0.0238 -0.1595 1720106 ChemDiv3_003248 Cc1nn(C(=O)C2CCCN2S(=O)(=O)c3ccccc3)c(C)c1Sc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D15 compound treatment 0.172 -0.024 -0.69 0.168 -0.0282 -1.56 -1.5913 -0.9329 3119684 ChemDiv3_003249 CC(Cc1c[nH]c2ccccc12)N(Cc3ccccc3)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D16 compound treatment 0.193 -0.00297 -0.09 0.189 -0.00719 -0.4 -0.3417 -0.84 3023140 ChemDiv3_003250 Brc1ccc(cc1)N2Cc3ccccc3C2=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D17 compound treatment 0.197 0.00103 0.03 0.189 -0.00719 -0.4 -0.2602 -0.6524 3119685 ChemDiv3_003251 CC1(C)CC(=O)C(=CNn2cnc3ccccc3c2=O)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D18 compound treatment 0.184 -0.012 -0.34 0.178 -0.0182 -1.01 -0.9555 -0.8982 3023141 ChemDiv3_003252 Cc1ccc(SCc2cn3cccnc3n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D19 compound treatment 0.185 -0.011 -0.32 0.184 -0.0122 -0.67 -0.7004 -0.9404 3023142 ChemDiv3_003253 CC(NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D20 compound treatment 0.167 -0.029 -0.83 0.149 -0.0472 -2.61 -2.4366 -0.8889 1469730 ChemDiv3_003254 O=C1CC(c2ccccc2)c3c(N1)ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D21 compound treatment 0.323 0.127 3.66 0.244 0.0478 2.65 4.4596 0.9873 3119686 ChemDiv3_003255 Clc1ccc(Cn2c(NC(=S)Nc3ccccc3)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D22 compound treatment 0.232 0.036 1.04 0.224 0.0278 1.54 1.8225 0.9817 3023143 ChemDiv3_003256 COc1ccc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c3ccc(OC)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D23 mock treatment 0.199 0.00303 0.09 0.191 -0.00519 -0.29 -0.1412 -0.4705 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 D24 mock treatment 0.192 -0.00397 -0.11 0.195 -0.00119 -0.07 -0.1273 -0.9653 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E01 compound treatment 0.22 0.024 0.69 0.225 0.0288 1.59 1.617 0.9303 1562483 ChemDiv3_003257 CCSc1nc2sc3CCCc3c2c(=O)n1CCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E02 compound treatment 0.231 0.035 1.01 0.235 0.0388 2.15 2.2325 0.9408 3119687 ChemDiv3_003258 OC(=O)c1cccc(c1)S(=O)(=O)/N=C\2/C=C(NS(=O)(=O)c3ccccc3)C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E03 compound treatment 0.193 -0.00297 -0.09 0.193 -0.00319 -0.18 -0.1852 -0.9448 3023144 ChemDiv3_003259 COC(=O)CSc1nc(C)c(Br)c(O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E04 compound treatment 0.158 -0.038 -1.09 0.158 -0.0382 -2.11 -2.2679 -0.9531 1316178 ChemDiv3_003260 CC1(C)CC(=O)C2=C(C1)C(Nc3ccc4ccccc4c23)c5cccnc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E05 compound treatment 0.197 0.00103 0.03 0.192 -0.00419 -0.23 -0.1428 -0.6114 1294879 ChemDiv3_003261 COc1ccc(cc1OC)C2NC(=O)NC(=C2C(=O)c3ccccc3)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E06 compound treatment 0.206 0.01 0.29 0.201 0.00481 0.27 0.3927 0.9992 3119688 ChemDiv3_003262 C(CC1OCCCO1)Sc2nnc(o2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E07 compound treatment 0.177 -0.019 -0.55 0.194 -0.00219 -0.12 -0.4722 -0.8432 1321422 ChemDiv3_003263 Cc1ccc2n(C)c3C(CCCc3c2c1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E08 compound treatment 0.183 -0.013 -0.37 0.199 0.00281 0.16 -0.1543 -0.381 1409750 ChemDiv3_003264 O=C1CC(c2csc(n2)c3ccccc3)C4(CCCCC4)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E09 compound treatment 0.184 -0.012 -0.34 0.199 0.00281 0.16 -0.1339 -0.3538 1852910 ChemDiv3_003265 CN(C)N1C(=C(C#N)C(C2=C1CCCC2=O)c3ccccc3)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E10 compound treatment 0.193 -0.00297 -0.09 0.195 -0.00119 -0.07 -0.107 -0.9915 3119689 ChemDiv3_003266 O=c1c(/C=N/CCc2ccccc2)c(NCCc3ccccc3)nc4ccccn14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E11 compound treatment 0.205 0.00903 0.26 0.195 -0.00119 -0.07 0.1376 0.5125 3023145 ChemDiv3_003267 CCc1cc2c(SCC(=O)c3ccc(Br)cc3)ncnc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E12 compound treatment 0.225 0.029 0.84 0.202 0.00581 0.32 0.8191 0.9137 1550911 ChemDiv3_003268 Cc1ccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E13 compound treatment 0.191 -0.00497 -0.14 0.199 0.00281 0.16 0.0088 0.0415 1203438 ChemDiv3_003269 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)Nc2ccc3OCCOc3c2)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E14 compound treatment 0.229 0.033 0.95 0.213 0.0168 0.93 1.331 0.9999 3119690 ChemDiv3_003270 CC1(C)CC(C)(c2ccccc2)c3ccccc3N1C(=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E15 compound treatment 0.202 0.00603 0.17 0.2 0.00381 0.21 0.2721 0.9954 3119691 ChemDiv3_003271 CCOc1ccc(cc1C)C(=O)C2=C(O)C(=O)N(CCN(CC)CC)C2c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E16 compound treatment 0.203 0.00703 0.2 0.202 0.00581 0.32 0.3707 0.9752 3023146 ChemDiv3_003272 N/C(=N\C(=O)Nc1ccc(Cl)c(Cl)c1)/Nc2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E17 compound treatment 0.203 0.00703 0.2 0.193 -0.00319 -0.18 0.0186 0.0692 3119692 ChemDiv3_003273 COc1ccc(cc1)C2(CNC(=O)C(c3ccccc3)c4ccccc4)CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E18 compound treatment 0.247 0.051 1.47 0.245 0.0488 2.7 2.9498 0.9592 3023147 ChemDiv3_003274 Cc1c(C)c2ccccc2n1C(=O)CSc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E19 compound treatment 0.276 0.08 2.31 0.257 0.0608 3.36 4.0103 0.983 3119693 ChemDiv3_003275 Brc1ccc(CN2C(=O)N/C(=C/c3c[nH]c4ccc(Br)cc34)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E20 compound treatment 0.193 -0.00297 -0.09 0.19 -0.00619 -0.34 -0.3026 -0.8575 3023148 ChemDiv3_003276 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2cccs2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E21 compound treatment 0.216 0.02 0.58 0.203 0.00681 0.38 0.6748 0.9786 1153257 ChemDiv3_003277 CCCc1oc2c(cc(NS(=O)(=O)c3ccc(CC)cc3)c4ccccc24)c1C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E22 compound treatment 0.187 -0.00897 -0.26 0.187 -0.00919 -0.51 -0.5422 -0.9508 1596083 ChemDiv3_003278 OCCNc1ccc2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E23 mock treatment 0.191 -0.00497 -0.14 0.19 -0.00619 -0.34 -0.3433 -0.9252 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 E24 mock treatment 0.193 -0.00297 -0.09 0.203 0.00681 0.38 0.206 0.533 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F01 compound treatment 0.214 0.018 0.52 0.226 0.0298 1.65 1.5339 0.8869 1378106 ChemDiv3_003279 Cc1cccc(Oc2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4(C)C3=O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F02 compound treatment 0.198 0.00203 0.06 0.195 -0.00119 -0.07 -0.0051 -0.0575 1397787 ChemDiv3_003280 COc1ccc(cc1)c2nc(c(SC)[nH]2)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F03 compound treatment 0.231 0.035 1.01 0.224 0.0278 1.54 1.8021 0.9791 3119694 ChemDiv3_003281 OC(=O)c1cccc(c1)c2ccc(/C=c\3/sc4nc5ccccc5n4c3=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F04 compound treatment 0.215 0.019 0.55 0.216 0.0198 1.1 1.163 0.9488 3023149 ChemDiv3_003282 CCOC(=O)c1c(C)oc-2c1/C(=C/NC(C)c3ccccc3)/C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F05 compound treatment 0.19 -0.00597 -0.17 0.208 0.0118 0.65 0.3405 0.5038 1703292 ChemDiv3_003283 Cc1cccc(Oc2coc3cc(OC(=O)c4cccnc4)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F06 compound treatment 0.196 3.13E-5 0.0 0.195 -0.00119 -0.07 -0.0458 -0.6973 1582822 ChemDiv3_003284 Fc1ccccc1c2nc(C#N)c(NCC3CCCO3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F07 compound treatment 0.236 0.04 1.15 0.236 0.0398 2.2 2.3735 0.9545 1065799 ChemDiv3_003285 S=C(Nc1ccccc1)N(Cc2ccccc2)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F08 compound treatment 0.185 -0.011 -0.32 0.197 8.13E-4 0.04 -0.1918 -0.6005 3023184 ChemDiv3_003286 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)/N=c/2\sc3cc(ccc3n2C)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F09 compound treatment 0.196 3.13E-5 0.0 0.187 -0.00919 -0.51 -0.3588 -0.7059 3119695 ChemDiv3_003287 CC1=CCC2C(C1)C(=O)N(C2=O)c3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F10 compound treatment 0.185 -0.011 -0.32 0.197 8.13E-4 0.04 -0.1918 -0.6005 3023185 ChemDiv3_003288 CCc1ccc(NC(=O)CC(NCc2ccccc2)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F11 compound treatment 0.205 0.00903 0.26 0.214 0.0178 0.99 0.881 0.8642 3119854 ChemDiv3_003289 C(c1ccccc1)n2c-3c(CCOc4ccccc34)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F12 compound treatment 0.201 0.00503 0.15 0.193 -0.00319 -0.18 -0.0222 -0.0971 1658105 ChemDiv3_003290 CC1CCCN(C1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccccc3c4nc5ccccc5[nH]4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F13 compound treatment 0.19 -0.00597 -0.17 0.206 0.00981 0.54 0.2623 0.4605 1261842 ChemDiv3_003291 COc1ccc(cc1)C(=O)O[C@H](C2CC3CCN2CC3C=C)c4ccnc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F14 compound treatment 0.198 0.00203 0.06 0.193 -0.00319 -0.18 -0.0833 -0.4483 1569329 ChemDiv3_003292 COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)n3nc(C)cc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F15 compound treatment 0.229 0.033 0.95 0.213 0.0168 0.93 1.331 0.9999 3119855 ChemDiv3_003293 Brc1ccc(NC(=O)C2CC(=O)N(/C(=N/c3ccccc3)/S2)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F16 compound treatment 0.204 0.00803 0.23 0.194 -0.00219 -0.12 0.0781 0.299 1411088 ChemDiv3_003294 CCN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)N(Cc4ccccc4)Cc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F17 compound treatment 0.202 0.00603 0.17 0.193 -0.00319 -0.18 -0.0018 -0.0072 3023186 ChemDiv3_003295 CNC=C1C(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F18 compound treatment 0.173 -0.023 -0.66 0.163 -0.0332 -1.84 -1.7665 -0.905 1692589 ChemDiv3_003296 C(Sc1nc2ccccc2s1)c3cn4cccnc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F19 compound treatment 0.204 0.00803 0.23 0.209 0.0128 0.71 0.665 0.8917 3023187 ChemDiv3_003297 COc1ccc(cc1)c2noc(n2)c3cccc(F)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F20 compound treatment 0.184 -0.012 -0.34 0.178 -0.0182 -1.01 -0.9555 -0.8982 1402907 ChemDiv3_003298 ON1C(Nc2ccccc2C1=O)c3cccc(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F21 compound treatment 0.209 0.013 0.38 0.205 0.00881 0.49 0.6104 0.9917 1260345 ChemDiv3_003299 Cn1c(=O)n(CCOc2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F22 compound treatment 0.199 0.00303 0.09 0.197 8.13E-4 0.04 0.0936 0.9523 3119856 ChemDiv3_003300 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NC2CC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F23 mock treatment 0.181 -0.015 -0.43 0.197 8.13E-4 0.04 -0.2733 -0.63 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 F24 mock treatment 0.198 0.00203 0.06 0.199 0.00281 0.16 0.1514 0.9108 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G01 compound treatment 0.205 0.00903 0.26 0.206 0.00981 0.54 0.568 0.9433 3119857 ChemDiv3_003301 O=S(=O)(N1CCCC1)c2ccc(cc2)c3cs/c(=N\c4ccccc4)/n3CCc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G02 compound treatment 0.187 -0.00897 -0.26 0.196 -1.87E-4 -0.01 -0.1901 -0.7349 3023188 ChemDiv3_003302 CC1(C)Cc2c(ccc3ccccc23)C(=N1)NCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G03 compound treatment 0.268 0.072 2.08 0.257 0.0608 3.36 3.8473 0.9731 3119858 ChemDiv3_003303 CN(C)c1nc(SCCOC(=O)COc2ccc(Cl)cc2Cl)nc(n1)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G04 compound treatment 0.192 -0.00397 -0.11 0.2 0.00381 0.21 0.0683 0.2845 1481926 ChemDiv3_003304 O=CNC1c2ccccc2Oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G05 compound treatment 0.204 0.00803 0.23 0.191 -0.00519 -0.29 -0.0393 -0.1065 1448737 ChemDiv3_003305 OC(=O)CCN1C(C(=C(O)C1=O)C(=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G06 compound treatment 0.192 -0.00397 -0.11 0.192 -0.00419 -0.23 -0.2447 -0.9471 1566191 ChemDiv3_003306 CCC1C(NC(CC1(O)c2ccc(F)cc2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G07 compound treatment 0.164 -0.032 -0.92 0.17 -0.0262 -1.45 -1.6761 -0.9761 1652661 ChemDiv3_003307 CCN1CCn2c3C1CCCc3c4cc(Cl)ccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G08 compound treatment 0.195 -9.69E-4 -0.03 0.194 -0.00219 -0.12 -0.1053 -0.848 1433683 ChemDiv3_003308 CC1(C)CC(=O)c2c(coc2C1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G09 compound treatment 0.182 -0.014 -0.4 0.176 -0.0202 -1.12 -1.0745 -0.905 1852959 ChemDiv3_003309 CCc1ccc(cc1)C2C(=C(N)N(N3CCOCC3)C4=C2C(=O)CC(C)(C)C4)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G10 compound treatment 0.212 0.016 0.46 0.21 0.0138 0.76 0.8671 0.971 3119859 ChemDiv3_003310 CC(C)CN1C(=O)/C(=C/C=C/c2ccccc2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G11 compound treatment 0.205 0.00903 0.26 0.204 0.00781 0.43 0.4897 0.9705 3023189 ChemDiv3_003311 Nc1nnnn1/N=C/c2ccc(o2)c3ccc4C(=O)OCc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G12 compound treatment 0.198 0.00203 0.06 0.195 -0.00119 -0.07 -0.0051 -0.0575 1159102 ChemDiv3_003312 CCOc1ccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G13 compound treatment 0.179 -0.017 -0.49 0.202 0.00581 0.32 -0.1184 -0.2023 3023190 ChemDiv3_003313 CN(CC(=O)Nc1ccc(cc1)S(=O)(=O)N)S(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G14 compound treatment 0.136 -0.06 -1.73 0.137 -0.0592 -3.27 -3.5379 -0.9554 3119860 ChemDiv3_003314 Cc1nc(N/C(=N/C(=O)c2ccccc2)/N)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G15 compound treatment 0.194 -0.00197 -0.06 0.19 -0.00619 -0.34 -0.2822 -0.8132 1346700 ChemDiv3_003315 Cc1ccc(cc1)C(O)(C(=O)NN2CCOCC2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G16 compound treatment 0.201 0.00503 0.15 0.199 0.00281 0.16 0.2126 0.9994 3023191 ChemDiv3_003316 Cc1cc(C)n(n1)C(=O)Nc2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G17 compound treatment 0.192 -0.00397 -0.11 0.192 -0.00419 -0.23 -0.2447 -0.9471 1424365 ChemDiv3_003317 CC(C)c1ccc(cc1)S(=O)(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G18 compound treatment 0.195 -9.69E-4 -0.03 0.201 0.00481 0.27 0.1685 0.6295 1360094 ChemDiv3_003318 COC(=O)c1ccccc1NC(=O)NC2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G19 compound treatment 0.191 -0.00497 -0.14 0.194 -0.00219 -0.12 -0.1869 -0.9965 3119861 ChemDiv3_003319 COC(=O)c1ccc(/C=C\2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G20 compound treatment 0.205 0.00903 0.26 0.187 -0.00919 -0.51 -0.1754 -0.3071 3023192 ChemDiv3_003320 Fc1ccc(NC(=S)N2CCc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G21 compound treatment 0.226 0.03 0.87 0.234 0.0378 2.09 2.0914 0.9237 1104701 ChemDiv3_003321 Cc1ccc(cc1)S(=O)(=O)N=C2C=CC(=NS(=O)(=O)c3ccc(C)cc3)C=C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G22 compound treatment 0.189 -0.00697 -0.2 0.185 -0.0112 -0.62 -0.5797 -0.8908 1056920 ChemDiv3_003322 Cc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G23 mock treatment 0.198 0.00203 0.06 0.18 -0.0162 -0.9 -0.5919 -0.6595 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 G24 mock treatment 0.194 -0.00197 -0.06 0.197 8.13E-4 0.04 -0.0083 -0.1151 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H01 compound treatment 0.267 0.071 2.05 0.268 0.0718 3.97 4.2573 0.9524 1634360 ChemDiv3_003323 COC(=O)c1cc(nc2ccccc12)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H02 compound treatment 0.194 -0.00197 -0.06 0.191 -0.00519 -0.29 -0.2431 -0.8308 3119862 ChemDiv3_003324 CN1C(=O)NC(C(C(=O)c2cccs2)C1(O)C(F)(F)F)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H03 compound treatment 0.191 -0.00497 -0.14 0.193 -0.00319 -0.18 -0.226 -0.9947 3119863 ChemDiv3_003325 Cc1ccc(cc1)C(=O)N2N=C3N(C2N4CCCCC4)S(=O)(=O)c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H04 compound treatment 0.168 -0.028 -0.81 0.166 -0.0302 -1.67 -1.7511 -0.9442 1358055 ChemDiv3_003326 CCOC(=O)c1c(C)oc2c1c3CN(COc3c4ccccc24)C5CCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H05 compound treatment 0.169 -0.027 -0.78 0.173 -0.0232 -1.28 -1.4568 -0.9712 1274629 ChemDiv3_003327 COc1ccc(Nc2ncnc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H06 compound treatment 0.182 -0.014 -0.4 0.177 -0.0192 -1.06 -1.0354 -0.9119 1496041 ChemDiv3_003328 CCSC1=C(C#N)C(C2=C(CCCC2=O)N1)c3ccc(cc3)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H07 compound treatment 0.261 0.065 1.87 0.252 0.0558 3.09 3.509 0.9714 3023235 ChemDiv3_003329 S=C(NC1CCCCC1)N(Cc2ccccc2)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H08 compound treatment 0.186 -0.00997 -0.29 0.185 -0.0112 -0.62 -0.6409 -0.9391 3119864 ChemDiv3_003330 Cn1/c(=N\C(=O)c2cc(nc3ccccc23)c4ccccc4)/sc5cc(ccc15)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H09 compound treatment 0.186 -0.00997 -0.29 0.185 -0.0112 -0.62 -0.6409 -0.9391 1302654 ChemDiv3_003331 CC(NC(=O)CSc1nc(N)cc(=O)[nH]1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H10 compound treatment 0.193 -0.00297 -0.09 0.185 -0.0112 -0.62 -0.4982 -0.7973 3119865 ChemDiv3_003332 Cc1ccc(NC(=O)CC(NCCc2ccccc2)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H11 compound treatment 0.172 -0.024 -0.69 0.173 -0.0232 -1.28 -1.3957 -0.9578 1349929 ChemDiv3_003333 OCC(=O)c1c[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H12 compound treatment 0.23 0.034 0.98 0.224 0.0278 1.54 1.7817 0.9763 1430458 ChemDiv3_003334 CCCCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H13 compound treatment 0.162 -0.034 -0.98 0.182 -0.0142 -0.78 -1.2474 -0.994 1534077 ChemDiv3_003335 O=C1CCC(=O)N1CCc2c[nH]c3ccc(OCc4ccccc4)cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H14 compound treatment 0.188 -0.00797 -0.23 0.187 -0.00919 -0.51 -0.5219 -0.9355 1226556 ChemDiv3_003336 OC(=O)CSc1nnc(c2ccc3OCOc3c2)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H15 compound treatment 0.19 -0.00597 -0.17 0.192 -0.00419 -0.23 -0.2855 -0.9893 3119866 ChemDiv3_003337 COc1ccccc1NC(=O)C2CC(=O)N(C)/C(=N/c3ccccc3)/S2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H16 compound treatment 0.188 -0.00797 -0.23 0.187 -0.00919 -0.51 -0.5219 -0.9355 1518221 ChemDiv3_003338 O=S1(=O)CC2C(C1)N(C(=S)N2c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H17 compound treatment 0.161 -0.035 -1.01 0.152 -0.0442 -2.44 -2.4415 -0.9232 3119867 ChemDiv3_003339 Oc1ccccc1NC=C2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H18 compound treatment 0.175 -0.021 -0.6 0.167 -0.0292 -1.61 -1.5693 -0.9101 3023236 ChemDiv3_003340 CCOC(=S)SCc1cn2cccnc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H19 compound treatment 0.191 -0.00497 -0.14 0.194 -0.00219 -0.12 -0.1869 -0.9965 3119868 ChemDiv3_003341 NC(=O)C1CCN(CC1)C(=O)c2cccc(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H20 compound treatment 0.182 -0.014 -0.4 0.192 -0.00419 -0.23 -0.4485 -0.9656 3120012 ChemDiv3_003342 O=C1c2ccccc2-c3c1c4ccccc4nc3c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H21 compound treatment 0.204 0.00803 0.23 0.206 0.00981 0.54 0.5476 0.9278 3120013 ChemDiv3_003343 Cc1cc(/C=C\2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c(C)n1c4ccc5OCOc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H22 compound treatment 0.186 -0.00997 -0.29 0.188 -0.00819 -0.45 -0.5235 -0.9759 3023237 ChemDiv3_003344 Clc1ccccc1/C=C(/C(=O)NCc2ccccn2)\c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H23 mock treatment 0.204 0.00803 0.23 0.188 -0.00819 -0.45 -0.1566 -0.3079 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 H24 mock treatment 0.178 -0.018 -0.52 0.198 0.00181 0.1 -0.2953 -0.5598 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I01 compound treatment 0.211 0.015 0.43 0.215 0.0188 1.04 1.0424 0.9245 3120014 ChemDiv3_003345 COc1cc(/N=c/2\scc(c3ccc(cc3)S(=O)(=O)N4CCCC4)n2C)c(OC)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I02 compound treatment 0.195 -9.69E-4 -0.03 0.2 0.00381 0.21 0.1294 0.6082 3023238 ChemDiv3_003346 COc1cc2CC(C)(C)N=C(NCCC(=O)O)c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I03 compound treatment 0.191 -0.00497 -0.14 0.189 -0.00719 -0.4 -0.3825 -0.9049 3023239 ChemDiv3_003347 COc1cc(C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I04 compound treatment 0.218 0.022 0.63 0.216 0.0198 1.1 1.2242 0.9663 1482999 ChemDiv3_003348 Cc1ccc(OC(=O)C2c3ccccc3Oc4ccccc24)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I05 compound treatment 0.218 0.022 0.63 0.204 0.00781 0.43 0.7547 0.9824 3120015 ChemDiv3_003349 CCC(=O)c1ccc(OC(=O)c2cn(nc2c3ccccc3)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I06 compound treatment 0.207 0.011 0.32 0.204 0.00781 0.43 0.5305 0.9886 1537398 ChemDiv3_003350 CCC1C(NC(C(CC)C1=NO)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I07 compound treatment 0.255 0.059 1.7 0.241 0.0448 2.48 2.9563 0.9831 3120016 ChemDiv3_003351 Cn1c2-c3cnn(c3CC(C)(C)c2c4ccccc14)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I08 compound treatment 0.186 -0.00997 -0.29 0.199 0.00281 0.16 -0.0931 -0.285 1580288 ChemDiv3_003352 Cc1cc(C)cc(OCCn2c(nc3ccccc3c2=O)c4ccc(Cl)cc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I09 compound treatment 0.199 0.00303 0.09 0.218 0.0218 1.21 0.9152 0.7563 1853000 ChemDiv3_003353 NC1=C(C#N)C(C2=C(CC(CC2=O)c3ccccc3)N1N4CCOCC4)c5ccccc5Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I10 compound treatment 0.211 0.015 0.43 0.212 0.0158 0.87 0.925 0.9475 3120017 ChemDiv3_003354 COc1ccc(CCN2C(=O)/C(=C/C3CCC=CC3)/SC2=S)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I11 compound treatment 0.286 0.09 2.59 0.282 0.0858 4.75 5.1922 0.9596 3120018 ChemDiv3_003355 COc1cc(/C=C/2\C(=O)N(N=C2C(F)(F)F)c3ccc(cc3)S(=O)(=O)N)ccc1OCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I12 compound treatment 0.195 -9.69E-4 -0.03 0.196 -1.87E-4 -0.01 -0.0271 -0.9091 1472706 ChemDiv3_003356 CC(=O)Nc1ccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I13 compound treatment 0.194 -0.00197 -0.06 0.191 -0.00519 -0.29 -0.2431 -0.8308 1582486 ChemDiv3_003357 COc1ccc2[nH]c3nc(=S)[nH]nc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I14 compound treatment 0.167 -0.029 -0.83 0.169 -0.0272 -1.5 -1.6541 -0.9614 3120019 ChemDiv3_003358 CCC(=O)/N=C(\N)/Nc1nc(C)c2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I15 compound treatment 0.197 0.00103 0.03 0.188 -0.00819 -0.45 -0.2993 -0.6593 3023240 ChemDiv3_003359 CC(C)(C)C(=O)/C=C/1\Nc2ccccc2OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I16 compound treatment 0.248 0.052 1.5 0.239 0.0428 2.37 2.7354 0.9757 3120020 ChemDiv3_003360 Cc1ccc2NC(C)(C)c3ss/c(=N/c4ccc(cc4)S(=O)(=O)N)/c3-c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I17 compound treatment 0.101 -0.095 -2.74 0.107 -0.0892 -4.93 -5.4249 -0.9613 1374353 ChemDiv3_003361 CN(C)C1OC2=C(C=C1C)C(=O)c3cccc4cccc2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I18 compound treatment 0.251 0.055 1.59 0.226 0.0298 1.65 2.288 0.9998 1323310 ChemDiv3_003362 C1Cc2ccccc2CN1c3nc(Nc4ccccc4)nc(Nc5ccccc5)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I19 compound treatment 0.205 0.00903 0.26 0.193 -0.00319 -0.18 0.0594 0.1888 3120021 ChemDiv3_003363 CC(C)(C)c1ccc(/C=C\2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I20 compound treatment 0.204 0.00803 0.23 0.222 0.0258 1.43 1.1736 0.8111 3023241 ChemDiv3_003364 FC(F)(F)c1cccc(CC(=O)Nc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I21 compound treatment 0.243 0.047 1.36 0.254 0.0578 3.2 3.2204 0.927 3120022 ChemDiv3_003365 Fc1ccc(cc1)S(=O)(=O)/N=C/2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I22 compound treatment 0.226 0.03 0.87 0.221 0.0248 1.37 1.5828 0.9753 3023242 ChemDiv3_003366 C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3C#N)cc2)/C(=O)NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I23 mock treatment 0.187 -0.00897 -0.26 0.189 -0.00719 -0.4 -0.464 -0.9782 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 I24 mock treatment 0.193 -0.00297 -0.09 0.199 0.00281 0.16 0.0495 0.2789 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J01 compound treatment 0.224 0.028 0.81 0.224 0.0278 1.54 1.6594 0.9548 3120023 ChemDiv3_003367 CCCCC(=O)/C=C/1\Nc2ccccc2NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J02 compound treatment 0.234 0.038 1.1 0.232 0.0358 1.98 2.1762 0.961 3120024 ChemDiv3_003368 CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J03 compound treatment 0.233 0.037 1.07 0.247 0.0508 2.81 2.7427 0.912 1324615 ChemDiv3_003369 Clc1ccc(cc1)C2SCC(=O)N2Nc3nc(Nc4ccccc4)nc(n3)N5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J04 compound treatment 0.15 -0.046 -1.32 0.148 -0.0482 -2.67 -2.8222 -0.9479 1715130 ChemDiv3_003370 Clc1cc2CN(CCC3=CCCCC3)COc2c4ncccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J05 compound treatment 0.185 -0.011 -0.32 0.185 -0.0112 -0.62 -0.6612 -0.9514 1591815 ChemDiv3_003371 COC(=O)c1ccc(Nc2cc(C)nc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J06 compound treatment 0.208 0.012 0.35 0.196 -1.87E-4 -0.01 0.2379 0.6856 1445792 ChemDiv3_003372 Fc1ccc(NC(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)C(=O)N2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J07 compound treatment 0.273 0.077 2.22 0.269 0.0728 4.03 4.4187 0.9606 3022562 ChemDiv3_003373 S=C(NC1CCCCC1)N(CC2CCC=CC2)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J08 compound treatment 0.186 -0.00997 -0.29 0.188 -0.00819 -0.45 -0.5235 -0.9759 3120025 ChemDiv3_003374 COc1cccc(OC)c1C(=O)/N=c/2\sc3cc(ccc3n2C)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J09 compound treatment 0.197 0.00103 0.03 0.19 -0.00619 -0.34 -0.2211 -0.6433 3022578 ChemDiv3_003375 COc1ccc(cc1)C2=[N+]([O-])C(C)(C)C(=N2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J10 compound treatment 0.185 -0.011 -0.32 0.186 -0.0102 -0.56 -0.6221 -0.9626 3120026 ChemDiv3_003376 CN(C)C(CC(=O)Nc1ccccc1C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J11 compound treatment 0.192 -0.00397 -0.11 0.192 -0.00419 -0.23 -0.2447 -0.9471 3120027 ChemDiv3_003377 COC(=O)C1O[N+](=C(C1c2c[nH]c3ccccc23)C(=O)OC)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J12 compound treatment 0.251 0.055 1.59 0.247 0.0508 2.81 3.1096 0.9633 1251370 ChemDiv3_003378 CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3ccc(cc3)c4nc5ccccc5[nH]4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J13 compound treatment 0.205 0.00903 0.26 0.197 8.13E-4 0.04 0.2159 0.8171 3120028 ChemDiv3_003379 CN1CCc2cc(ccc12)/C(=C/c3ccccc3)/C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J14 compound treatment 0.21 0.014 0.4 0.201 0.00481 0.27 0.4743 0.9794 3022585 ChemDiv3_003380 OC(=O)CSc1nnc(c2sc3ccccc3c2Cl)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J15 compound treatment 0.164 -0.032 -0.92 0.184 -0.0122 -0.67 -1.1284 -0.9882 3120029 ChemDiv3_003381 Clc1ccc(NC(=S)N2CCSC2c3ccc(Br)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J16 compound treatment 0.19 -0.00597 -0.17 0.186 -0.0102 -0.56 -0.5202 -0.8827 1628252 ChemDiv3_003382 Cn1c(=O)n(C)c2nc(SCC(=O)c3ccccc3)n(CCCc4ccccc4)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J17 compound treatment 0.177 -0.019 -0.55 0.186 -0.0102 -0.56 -0.7852 -0.9999 3022590 ChemDiv3_003383 CC1(C)CC(=O)C(=CNc2cccc(NC3=C(C#N)C(=O)CC(C)(C)C3)c2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J18 compound treatment 0.173 -0.023 -0.66 0.173 -0.0232 -1.28 -1.3753 -0.9526 3120030 ChemDiv3_003384 CCN(CC)C(=S)SCc1cn2cccnc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J19 compound treatment 0.193 -0.00297 -0.09 0.19 -0.00619 -0.34 -0.3026 -0.8575 1198374 ChemDiv3_003385 COc1cccc(c1)C(=O)NC2CC(C)(C)NC(C)(C)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J20 compound treatment 0.192 -0.00397 -0.11 0.185 -0.0112 -0.62 -0.5186 -0.8238 3120031 ChemDiv3_003386 Cc1ccc(CN(CC(=O)NC2CC2)S(=O)(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J21 compound treatment 0.227 0.031 0.89 0.217 0.0208 1.15 1.4467 0.9922 3022623 ChemDiv3_003387 CCOC(=O)c1ccc(cc1)N2N=C(/C(=C/C=C/c3ccco3)/C2=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J22 compound treatment 0.18 -0.016 -0.46 0.182 -0.0142 -0.78 -0.8805 -0.9676 3120032 ChemDiv3_003388 CNC(=O)CN(c1cccc(C)c1C)S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J23 mock treatment 0.187 -0.00897 -0.26 0.195 -0.00119 -0.07 -0.2292 -0.8595 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 J24 mock treatment 0.186 -0.00997 -0.29 0.19 -0.00619 -0.34 -0.4452 -0.9962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K01 compound treatment 0.234 0.038 1.1 0.244 0.0478 2.65 2.6457 0.9239 3120169 ChemDiv3_003389 CCOc1ccc(/N=c/2\scc(c3ccc(cc3)S(=O)(=O)N(CC)CC)n2CCCO)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K02 compound treatment 0.204 0.00803 0.23 0.211 0.0148 0.82 0.7432 0.8727 1658725 ChemDiv3_003390 C1C2CC3CC1CC(C2)(C3)c4cc5ccccc5[nH]4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K03 compound treatment 0.192 -0.00397 -0.11 0.193 -0.00319 -0.18 -0.2056 -0.978 1415577 ChemDiv3_003391 CCCOc1ccc(CNC(=S)NCc2ccc(OC(C)C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K04 compound treatment 0.264 0.068 1.96 0.238 0.0418 2.31 3.0224 0.9966 1601172 ChemDiv3_003392 Clc1ccc(OC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K05 compound treatment 0.211 0.015 0.43 0.226 0.0298 1.65 1.4727 0.8635 3120170 ChemDiv3_003393 O=C(Oc1cccc2cccnc12)c3cn(nc3c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K06 compound treatment 0.212 0.016 0.46 0.189 -0.00719 -0.4 0.0455 0.0747 1273524 ChemDiv3_003394 CC(=O)OC1C(OC(=O)C)N(C(=O)C)C(=O)N1C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K07 compound treatment 0.2 0.00403 0.12 0.186 -0.0102 -0.56 -0.3164 -0.5498 1721819 ChemDiv3_003395 CCOC(=O)c1sc(C)c2C(=O)NC(C)(Nc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K08 compound treatment 0.203 0.00703 0.2 0.198 0.00181 0.1 0.2142 0.9474 3022632 ChemDiv3_003396 CCOC(=O)Cn1cc(F)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K09 compound treatment 0.2 0.00403 0.12 0.192 -0.00419 -0.23 -0.0817 -0.3151 1853144 ChemDiv3_003397 CC1(C)CC(=O)C2=C(C1)N(C(=C(C#N)C2c3ccsc3)N)c4nc[nH]n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K10 compound treatment 0.205 0.00903 0.26 0.214 0.0178 0.99 0.881 0.8642 3120171 ChemDiv3_003398 C=CCN1C(=O)/C(=c/2\sc3nc(nn3c2=O)c4ccccc4)/c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K11 compound treatment 0.193 -0.00297 -0.09 0.192 -0.00419 -0.23 -0.2243 -0.9083 1685244 ChemDiv3_003399 CC(C)c1ccc(C)cc1OCC(=O)Nc2cc(ccc2C)c3nc4ncccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K12 compound treatment 0.176 -0.02 -0.58 0.196 -1.87E-4 -0.01 -0.4143 -0.7197 3120172 ChemDiv3_003400 FC(F)(F)c1cccc(NC(NC(=O)c2cccs2)C(=O)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K13 compound treatment 0.202 0.00603 0.17 0.179 -0.0172 -0.95 -0.5495 -0.5684 3022674 ChemDiv3_003401 CN(C)c1cccc2c(/C=N/O)ccc(N(C)C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K14 compound treatment 0.198 0.00203 0.06 0.209 0.0128 0.71 0.5427 0.7629 1204566 ChemDiv3_003402 COc1cccc(c1)C(=O)N2C(C)CC(Nc3ccccc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K15 compound treatment 0.186 -0.00997 -0.29 0.181 -0.0152 -0.84 -0.7974 -0.8978 3120173 ChemDiv3_003403 O=S1(=O)CCC(C1)/N=C/c2cn(nc2c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K16 compound treatment 0.209 0.013 0.38 0.196 -1.87E-4 -0.01 0.2582 0.6873 3022677 ChemDiv3_003404 Cc1cc(C)nc(N/C(=N\C(=O)Nc2cccc(Cl)c2)/Nc3ccccc3C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K17 compound treatment 0.184 -0.012 -0.34 0.189 -0.00719 -0.4 -0.5251 -0.9975 1257823 ChemDiv3_003405 Cc1ccc(cc1)S(=O)(=O)N2CCN(C2)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K18 compound treatment 0.158 -0.038 -1.09 0.171 -0.0252 -1.39 -1.7593 -0.9928 3022679 ChemDiv3_003406 Cc1nnc(Sc2nc(Nc3ccccc3)nc(Nc4ccccc4)n2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K19 compound treatment 0.184 -0.012 -0.34 0.195 -0.00119 -0.07 -0.2904 -0.8269 3120174 ChemDiv3_003407 CCOC(=O)CN1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K20 compound treatment 0.255 0.059 1.7 0.243 0.0468 2.59 3.0346 0.9792 3022681 ChemDiv3_003408 COc1ccccc1/C=C/c2ccccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K21 compound treatment 0.222 0.026 0.75 0.263 0.0668 3.7 3.1445 0.8336 1498680 ChemDiv3_003409 CC1(C)CC(=O)c2c(C1)oc3ccc(NS(=O)(=O)c4ccc5ccccc5c4)cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K22 compound treatment 0.2 0.00403 0.12 0.189 -0.00719 -0.4 -0.199 -0.4804 1249568 ChemDiv3_003410 CCOC(=O)c1ccc2C(=O)N(C3CCCCC3)C(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K23 mock treatment 0.184 -0.012 -0.34 0.185 -0.0112 -0.62 -0.6816 -0.9619 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 K24 mock treatment 0.203 0.00703 0.2 0.193 -0.00319 -0.18 0.0186 0.0692 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L01 compound treatment 0.211 0.015 0.43 0.223 0.0268 1.48 1.3554 0.877 3120175 ChemDiv3_003411 FC(F)(F)c1cc(nc(SCC2COc3ccccc3O2)c1C#N)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L02 compound treatment 0.195 -9.69E-4 -0.03 0.192 -0.00419 -0.23 -0.1836 -0.7866 1425939 ChemDiv3_003412 CCOC(=O)c1c(C)oc2c1c(C(N3CCOCC3)c4ccc(OC)cc4)c(O)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L03 compound treatment 0.222 0.026 0.75 0.216 0.0198 1.1 1.3057 0.9829 3022724 ChemDiv3_003413 COc1cccc(c1)C(=O)NC(=S)Nc2ccc(O)c(c2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L04 compound treatment 0.185 -0.011 -0.32 0.187 -0.00919 -0.51 -0.583 -0.9739 1551789 ChemDiv3_003414 CCOC(=O)c1c(C)oc2c1c(CN3CCN(CC3)c4ccccc4F)c(O)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L05 compound treatment 0.201 0.00503 0.15 0.196 -1.87E-4 -0.01 0.0952 0.6548 1695085 ChemDiv3_003415 Cc1cc(C)cc(Oc2coc3c(CN4CCCCCC4)c(O)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L06 compound treatment 0.197 0.00103 0.03 0.196 -1.87E-4 -0.01 0.0137 0.4346 1264677 ChemDiv3_003416 CC1(C)CC(=O)c2cc(C#N)c(SCSc3nc4CC(C)(C)CC(=O)c4cc3C#N)nc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L07 compound treatment 0.197 0.00103 0.03 0.204 0.00781 0.43 0.3267 0.7539 3022730 ChemDiv3_003417 CNC(=S)N(Cc1ccccc1)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L08 compound treatment 0.196 3.13E-5 0.0 0.214 0.0178 0.99 0.6975 0.7078 1376336 ChemDiv3_003418 COc1ccccc1N2CCN(CC2)S(=O)(=O)c3ccc4NC(=O)c5cccc3c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L09 compound treatment 0.186 -0.00997 -0.29 0.202 0.00581 0.32 0.0242 0.0562 3022732 ChemDiv3_003419 CC1(C)N(O)C([N+](=C1c2ccccc2)[O-])c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L10 compound treatment 0.218 0.022 0.63 0.21 0.0138 0.76 0.9894 0.9958 1170952 ChemDiv3_003420 CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc4ccc5ccccc5c4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L11 compound treatment 0.232 0.036 1.04 0.226 0.0298 1.65 1.9007 0.9751 1148202 ChemDiv3_003421 OC(=O)C(c1c(O)c2ccccc2oc1=O)c3c(O)c4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L12 compound treatment 0.245 0.049 1.41 0.244 0.0478 2.65 2.8699 0.9569 1446893 ChemDiv3_003422 CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)Nc3cccc(c3)c4nc5ccccc5[nH]4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L13 compound treatment 0.21 0.014 0.4 0.201 0.00481 0.27 0.4743 0.9794 1283305 ChemDiv3_003423 CC(Cc1c[nH]c2ccccc12)NC(=O)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L14 compound treatment 0.202 0.00603 0.17 0.185 -0.0112 -0.62 -0.3148 -0.4896 1042488 ChemDiv3_003424 Nc1cc(=O)[nH]c(=O)n1Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L15 compound treatment 0.199 0.00303 0.09 0.193 -0.00319 -0.18 -0.0629 -0.3197 3022737 ChemDiv3_003425 O=C1CCCN1CN2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L16 compound treatment 0.201 0.00503 0.15 0.186 -0.0102 -0.56 -0.296 -0.5086 3120176 ChemDiv3_003426 O=C(CSc1nnc2ccccn12)Nc3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L17 compound treatment 0.198 0.00203 0.06 0.206 0.00981 0.54 0.4253 0.7788 1376805 ChemDiv3_003427 CC1(C)CC(=O)c2c(N)n(nc2C1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L18 compound treatment 0.152 -0.044 -1.27 0.157 -0.0392 -2.17 -2.4293 -0.9673 1683693 ChemDiv3_003428 N1C(=CC(c2cccs2)n3ncnc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L19 compound treatment 0.213 0.017 0.49 0.235 0.0388 2.15 1.8656 0.8469 1148459 ChemDiv3_003429 CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L20 compound treatment 0.212 0.016 0.46 0.262 0.0658 3.64 2.9016 0.7905 3120177 ChemDiv3_003430 Brc1ccc(cc1)S(=O)(=O)N(CCc2ccccc2)CC(=O)NC3CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L21 compound treatment 0.245 0.049 1.41 0.306 0.11 6.08 5.2956 0.8489 3022799 ChemDiv3_003431 COc1ccc(cc1)c2c(C)oc3cc(OC)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L22 compound treatment 0.19 -0.00597 -0.17 0.189 -0.00719 -0.4 -0.4029 -0.9297 3120178 ChemDiv3_003432 Cc1cccc(N(CC(=O)Nc2ccccc2)S(=O)(=O)C)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L23 mock treatment 0.2 0.00403 0.12 0.197 8.13E-4 0.04 0.1139 0.9146 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 L24 mock treatment 0.2 0.00403 0.12 0.197 8.13E-4 0.04 0.1139 0.9146 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M01 compound treatment 0.273 0.077 2.22 0.258 0.0618 3.42 3.9883 0.9781 3022801 ChemDiv3_003433 CCn/1c(cs\c1=N/c2ccc(C)cc2)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M02 compound treatment 0.2 0.00403 0.12 0.203 0.00681 0.38 0.3487 0.884 1692578 ChemDiv3_003434 C1C2CC3CC1CC(C2)(C3)c4csc(n4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M03 compound treatment 0.232 0.036 1.04 0.204 0.00781 0.43 1.04 0.9245 1182241 ChemDiv3_003435 COc1ccc(cc1)N(C(=O)c2ccccc2)S(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M04 compound treatment 0.226 0.03 0.87 0.224 0.0278 1.54 1.7002 0.963 1022728 ChemDiv3_003436 Cc1ccc(cc1)S(=O)(=O)NC2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M05 compound treatment 0.161 -0.035 -1.01 0.185 -0.0112 -0.62 -1.1504 -0.9726 3120179 ChemDiv3_003437 CC1(CC(=Nc2ccccc2N1)c3cccs3)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M06 compound treatment 0.155 -0.041 -1.18 0.155 -0.0412 -2.28 -2.4464 -0.9531 1002478 ChemDiv3_003438 Clc1ccc(Nc2ncnc3n(ncc23)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M07 compound treatment 0.2 0.00403 0.12 0.207 0.0108 0.6 0.5052 0.8289 1660145 ChemDiv3_003439 CCOC(=O)c1sc(C)c2C(=O)NC(Nc12)c3ccc(cc3)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M08 compound treatment 0.219 0.023 0.66 0.219 0.0228 1.26 1.3619 0.955 1199493 ChemDiv3_003440 Cc1nc2sccn2c1c3csc(Nc4ccc(cc4)C(=O)O)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M09 compound treatment 0.201 0.00503 0.15 0.199 0.00281 0.16 0.2126 0.9994 1703311 ChemDiv3_003441 Cc1ccc(NC(=O)CSc2nc3sc4CCCCc4c3c(=O)n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M10 compound treatment 0.507 0.311 8.96 0.531 0.335 18.53 19.4382 0.9445 3022808 ChemDiv3_003442 Oc1ccc(/C=C/2\SC(=S)N(CC3CCCO3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M11 compound treatment 0.184 -0.012 -0.34 0.201 0.00481 0.27 -0.0556 -0.1277 1271724 ChemDiv3_003443 Cc1cc(C)c2oc(nc2c1)c3cc(NC(=O)COc4ccccc4C)ccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M12 compound treatment 0.21 0.014 0.4 0.213 0.0168 0.93 0.9437 0.9304 3022874 ChemDiv3_003444 Cc1ccc(cc1)c2nn(cc2/C=C/3\SC(=S)N(CCCC(=O)O)C3=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M13 compound treatment 0.208 0.012 0.35 0.19 -0.00619 -0.34 0.0031 0.0064 1216346 ChemDiv3_003445 CN(C)c1ccc2COC(=O)c3ccc(N(C)C)c1c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M14 compound treatment 0.161 -0.035 -1.01 0.176 -0.0202 -1.12 -1.5025 -0.9987 1120750 ChemDiv3_003446 COc1ccc2N(C(=O)C)C(C)(C)c3ssc(=S)c3-c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M15 compound treatment 0.187 -0.00897 -0.26 0.189 -0.00719 -0.4 -0.464 -0.9782 3117899 ChemDiv3_003447 Oc1ccc(cc1)C2NC(=O)NC(O)(C2C(=O)c3ccccc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M16 compound treatment 0.19 -0.00597 -0.17 0.189 -0.00719 -0.4 -0.4029 -0.9297 3022878 ChemDiv3_003448 Cc1cc(C)nc(NC(=N)NO)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M17 compound treatment 0.185 -0.011 -0.32 0.189 -0.00719 -0.4 -0.5048 -0.9935 1151303 ChemDiv3_003449 Cc1ccc(cc1)C(=O)N2CCN(C2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M18 compound treatment 0.126 -0.07 -2.02 0.206 0.00981 0.54 -1.0421 -0.499 1358369 ChemDiv3_003450 C(Oc1cccc2ccccc12)c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M19 compound treatment 0.201 0.00503 0.15 0.244 0.0478 2.65 1.9732 0.7447 3117900 ChemDiv3_003451 CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(c2C)c3cc(C)ccn3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M20 compound treatment 0.202 0.00603 0.17 0.221 0.0248 1.37 1.0937 0.7903 1153417 ChemDiv3_003452 Cc1cc(c2cccs2)c3c(N)c(sc3n1)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M21 compound treatment 0.185 -0.011 -0.32 0.191 -0.00519 -0.29 -0.4265 -0.9988 1524326 ChemDiv3_003453 CC(NS(=O)(=O)c1ccc(cc1)C(C)(C)C)C2C3CC4CC(C3)CC2C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M22 compound treatment 0.227 0.031 0.89 0.217 0.0208 1.15 1.4467 0.9922 1630427 ChemDiv3_003454 CC(C)OC(=O)c1cccc(NC(=O)c2ccc(Br)cc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M23 mock treatment 0.186 -0.00997 -0.29 0.189 -0.00719 -0.4 -0.4844 -0.9873 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 M24 mock treatment 0.192 -0.00397 -0.11 0.205 0.00881 0.49 0.2639 0.5269 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N01 compound treatment 0.236 0.04 1.15 0.211 0.0148 0.82 1.3954 0.986 1576679 ChemDiv3_003455 C(Sc1nnc(c2ccccc2)c(n1)c3ccccc3)C4COc5ccccc5O4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N02 compound treatment 0.197 0.00103 0.03 0.192 -0.00419 -0.23 -0.1428 -0.6114 3117901 ChemDiv3_003456 CCOC(=O)c1c(C)oc-2c1/C(=C/Nc3cccc(C)n3)/C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N03 compound treatment 0.208 0.012 0.35 0.214 0.0178 0.99 0.9421 0.9017 1365406 ChemDiv3_003457 Cc1cc(C)cc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N04 compound treatment 0.183 -0.013 -0.37 0.189 -0.00719 -0.4 -0.5455 -0.9995 3117902 ChemDiv3_003458 Clc1ccc(cc1)c2nc(/C=N/c3ccccc3)c4ccccn24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N05 compound treatment 0.305 0.109 3.14 0.305 0.109 6.02 6.4793 0.954 3117903 ChemDiv3_003459 CCOC(=O)N1CCN(CC1)C(=O)CCCN2C(=O)/C(=C\c3cccs3)/SC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N06 compound treatment 0.204 0.00803 0.23 0.199 0.00281 0.16 0.2737 0.9813 3117904 ChemDiv3_003460 COC(=O)C1C(C(=C(NC1=O)SCC(=O)NCc2ccccc2)C#N)c3ccccc3F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N07 compound treatment 0.214 0.018 0.52 0.226 0.0298 1.65 1.5339 0.8869 3022943 ChemDiv3_003461 CC(N(Cc1ccccc1)C(=S)Nc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N08 compound treatment 0.166 -0.03 -0.86 0.16 -0.0362 -2.0 -2.0266 -0.9294 1661674 ChemDiv3_003462 Clc1ccccc1C(=O)Oc2c(CN3CCOCC3)cc(Cl)c4cccnc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N09 compound treatment 0.197 0.00103 0.03 0.196 -1.87E-4 -0.01 0.0137 0.4346 1593593 ChemDiv3_003463 CCC1=NC(N(O)C1(C)C)c2ccccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N10 compound treatment 0.219 0.023 0.66 0.218 0.0218 1.21 1.3228 0.9604 1174273 ChemDiv3_003464 CN(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)C(=O)Nc3nc4ccc5ccccc5c4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N11 compound treatment 0.236 0.04 1.15 0.228 0.0318 1.76 2.0605 0.979 1124946 ChemDiv3_003465 CCC(=O)c1cn(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N12 compound treatment 0.197 0.00103 0.03 0.199 0.00281 0.16 0.1311 0.8272 1374319 ChemDiv3_003466 CC(NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N13 compound treatment 0.203 0.00703 0.2 0.208 0.0118 0.65 0.6055 0.8848 1187438 ChemDiv3_003467 COc1ccc(OC)c(NC(=O)C2CCCNC2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N14 compound treatment 0.184 -0.012 -0.34 0.183 -0.0132 -0.73 -0.7599 -0.9415 1589905 ChemDiv3_003468 CC1=C(C(c2ccc(O)cc2)c3c(N1)[nH]c(=O)[nH]c3=O)C(=O)OCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N15 compound treatment 0.198 0.00203 0.06 0.195 -0.00119 -0.07 -0.0051 -0.0575 1548201 ChemDiv3_003469 CC(Cn1nnc2ccccc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N16 compound treatment 0.178 -0.018 -0.52 0.18 -0.0162 -0.9 -0.9995 -0.9661 1198691 ChemDiv3_003470 CCOC(=O)c1c(NC(=O)CSc2nnc3ccccn23)scc1c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N17 compound treatment 0.202 0.00603 0.17 0.202 0.00581 0.32 0.3503 0.9583 3117905 ChemDiv3_003471 CC1(C)CC(=O)C(=C2Nc3ccc(cc3N2)C(=O)c4ccccc4)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N18 compound treatment 0.183 -0.013 -0.37 0.187 -0.00919 -0.51 -0.6238 -0.9886 1540618 ChemDiv3_003472 CCOC(=O)N1CCN(CC1)C(=O)CSCC(=O)Nc2nc(cs2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N19 compound treatment 0.254 0.058 1.67 0.263 0.0668 3.7 3.7967 0.9357 1143371 ChemDiv3_003473 CCn1c2ccccc2c3cc(NC(=O)COc4ccc(OC)cc4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N20 compound treatment 0.187 -0.00897 -0.26 0.185 -0.0112 -0.62 -0.6205 -0.925 1639873 ChemDiv3_003474 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC2CC2)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N21 compound treatment 0.182 -0.014 -0.4 0.175 -0.0212 -1.17 -1.1136 -0.8984 1383609 ChemDiv3_003475 CCC(CC)NCc1oc2ccc(Cl)cc2c1c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N22 compound treatment 0.191 -0.00497 -0.14 0.185 -0.0112 -0.62 -0.539 -0.8483 3023230 ChemDiv3_003476 Cc1cccc(N(CC(=O)N)S(=O)(=O)C)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N23 mock treatment 0.193 -0.00297 -0.09 0.191 -0.00519 -0.29 -0.2635 -0.8797 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 N24 mock treatment 0.191 -0.00497 -0.14 0.198 0.00181 0.1 -0.0304 -0.1736 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O01 compound treatment 0.206 0.01 0.29 0.201 0.00481 0.27 0.3927 0.9992 3117906 ChemDiv3_003477 CCOc1ccc(/N=c/2\scc(c3ccc(cc3)S(=O)(=O)N4CCCC4)n2CC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O02 compound treatment 0.243 0.047 1.36 0.231 0.0348 1.93 2.3205 0.9852 3023233 ChemDiv3_003478 Nc1nc(cs1)C2(CC3CC4C2)CC(C3)CC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O03 compound treatment 0.217 0.021 0.61 0.223 0.0268 1.48 1.4776 0.922 1118743 ChemDiv3_003479 Cc1ccc(cc1)N(C(=O)c2ccccc2C)S(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O04 compound treatment 0.179 -0.017 -0.49 0.178 -0.0182 -1.01 -1.0574 -0.9451 1346452 ChemDiv3_003480 COC(=O)CSc1nc2sc3CCCc3c2c(=O)n1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O05 compound treatment 0.241 0.045 1.3 0.28 0.0838 4.64 4.1968 0.8715 3023234 ChemDiv3_003481 CC[n+]1c(/C=C/2\Sc3ccccc3N2CCO)sc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O06 compound treatment 0.221 0.025 0.72 0.221 0.0248 1.37 1.4809 0.9549 3022550 ChemDiv3_003482 Cc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O07 compound treatment 0.21 0.014 0.4 0.205 0.00881 0.49 0.6307 0.9957 1137751 ChemDiv3_003483 O=C(Nc1ccc(cc1)c2nc3ncccc3o2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O08 compound treatment 0.208 0.012 0.35 0.226 0.0298 1.65 1.4116 0.8375 3117907 ChemDiv3_003484 CCc1cc2c(=O)n(c(SCC(=O)c3ccccc3)nc2s1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O09 compound treatment 0.282 0.086 2.48 0.284 0.0878 4.86 5.1889 0.9513 3117908 ChemDiv3_003485 CCc1cc2c(=O)n(CC=C)c(SCC(=O)c3ccc(C)cc3)nc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O10 compound treatment 0.198 0.00203 0.06 0.19 -0.00619 -0.34 -0.2007 -0.5778 1672847 ChemDiv3_003486 Cc1ccccc1NC(NC(=O)c2ccco2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O11 compound treatment 0.2 0.00403 0.12 0.204 0.00781 0.43 0.3878 0.8664 1634367 ChemDiv3_003487 O=C(Nc1cccc(c1)c2nc3ccccc3o2)c4cccc(OCc5ccccc5)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O12 compound treatment 0.22 0.024 0.69 0.222 0.0258 1.43 1.4997 0.9448 3022557 ChemDiv3_003488 COc1ccc(cc1)c2nn(cc2C=C3C(=O)CC(C)(C)CC3=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O13 compound treatment 0.194 -0.00197 -0.06 0.19 -0.00619 -0.34 -0.2822 -0.8132 3117909 ChemDiv3_003489 COc1ccc2NC(=O)/C(=N/O)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O14 compound treatment 0.208 0.012 0.35 0.217 0.0208 1.15 1.0595 0.881 1437035 ChemDiv3_003490 CC1CC(Nc2ccccc2C)c3cccc(C)c3N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O15 compound treatment 0.221 0.025 0.72 0.239 0.0428 2.37 2.1851 0.8824 3022560 ChemDiv3_003491 CCCNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)NC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O16 compound treatment 0.209 0.013 0.38 0.214 0.0178 0.99 0.9625 0.9126 3118060 ChemDiv3_003492 Nc1nnc(SCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O17 compound treatment 0.196 3.13E-5 0.0 0.199 0.00281 0.16 0.1107 0.7112 1398200 ChemDiv3_003493 CS(=O)(=O)N1CCN(C1)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O18 compound treatment 0.209 0.013 0.38 0.23 0.0338 1.87 1.5885 0.8325 3118061 ChemDiv3_003494 NC1=C(C#N)C(c2c(nn(c2O1)c3ccccc3)c4ccccc4)c5ccc(Cl)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O19 compound treatment 0.174 -0.022 -0.63 0.197 8.13E-4 0.04 -0.4159 -0.6553 3022592 ChemDiv3_003495 COC(=O)CSc1sc(=S)sc1SCC[n+]2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O20 compound treatment 0.186 -0.00997 -0.29 0.18 -0.0162 -0.9 -0.8365 -0.8893 3022594 ChemDiv3_003496 C/C(=N\n1c(C)cc(C)c(C#N)c1=O)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O21 compound treatment 0.185 -0.011 -0.32 0.198 0.00181 0.1 -0.1526 -0.4602 1248779 ChemDiv3_003497 CC(NS(=O)(=O)c1c(C)cc(C)cc1C)C2C3CC4CC(C3)CC2C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O22 compound treatment 0.232 0.036 1.04 0.241 0.0448 2.48 2.4876 0.9254 1259680 ChemDiv3_003498 CC(C)C1CCC(C)CC1OC(=O)CN2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O23 mock treatment 0.184 -0.012 -0.34 0.193 -0.00319 -0.18 -0.3686 -0.9515 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 O24 mock treatment 0.207 0.011 0.32 0.209 0.0128 0.71 0.7261 0.9346 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P01 compound treatment 0.244 0.048 1.38 0.242 0.0458 2.53 2.7713 0.9595 1241332 ChemDiv3_003499 Brc1cccc(OCc2cccc(c2)C(=O)NN3CCOCC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P02 compound treatment 0.203 0.00703 0.2 0.211 0.0148 0.82 0.7228 0.8562 3118062 ChemDiv3_003500 CCOC(=O)c1c(C)oc-2c1/C(=C/NC3CCCC3)/C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P03 compound treatment 0.168 -0.028 -0.81 0.164 -0.0322 -1.78 -1.8293 -0.9358 1385678 ChemDiv3_003501 CCC(CC)c1nc(Nc2ccccc2)c3ccccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P04 compound treatment 0.205 0.00903 0.26 0.203 0.00681 0.38 0.4506 0.9837 3118063 ChemDiv3_003502 CCOC(=O)C(C)Sc1nnc(CNC(=O)C2(CC3CC4CC(C3)C2)C4)n1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P05 compound treatment 0.217 0.021 0.61 0.246 0.0498 2.76 2.3775 0.8425 3022600 ChemDiv3_003503 CCN(CCO)C(=O)CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P06 compound treatment 0.247 0.051 1.47 0.245 0.0488 2.7 2.9498 0.9592 1357646 ChemDiv3_003504 CCOc1ccc(NC(=O)CSC2=C(C#N)C(C3=C(CC(C)(C)CC3=O)N2)c4cccs4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P07 compound treatment 0.316 0.12 3.46 0.299 0.103 5.69 6.4688 0.9716 1315615 ChemDiv3_003505 Cc1ccc(NC(=S)N(CCc2ccccc2)Cc3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P08 compound treatment 0.188 -0.00797 -0.23 0.186 -0.0102 -0.56 -0.561 -0.9217 3118064 ChemDiv3_003506 CN1CCN(CC1)/N=C/c2nc(c3ccccc3)n4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P09 compound treatment 0.223 0.027 0.78 0.229 0.0328 1.82 1.8347 0.9287 3118065 ChemDiv3_003507 Fc1ccccc1CN2C(=O)S/C(=C\c3ccc4OCOc4c3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P10 compound treatment 0.263 0.067 1.93 0.258 0.0618 3.42 3.7845 0.9635 1727777 ChemDiv3_003508 CCCCN(C)S(=O)(=O)c1ccc(cc1)C(=O)Nc2nc3ccc4ccccc4c3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P11 compound treatment 0.195 -9.69E-4 -0.03 0.206 0.00981 0.54 0.3642 0.6699 1646615 ChemDiv3_003509 Clc1ccc(cc1)C(=O)OCc2cccc(COC(=O)c3ccc(Cl)cc3)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P12 compound treatment 0.198 0.00203 0.06 0.199 0.00281 0.16 0.1514 0.9108 1266949 ChemDiv3_003510 CC(NC(=O)CC1(CC2CC3CC(C2)C1)C3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P13 compound treatment 0.203 0.00703 0.2 0.212 0.0158 0.87 0.7619 0.8484 1141185 ChemDiv3_003511 Cc1ccc2[nH]cc(CCNC(=O)c3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P14 compound treatment 0.175 -0.021 -0.6 0.206 0.00981 0.54 -0.0435 -0.0535 1623182 ChemDiv3_003512 Cn1c(nc2ccccc12)c3cc4ccc(O)c(CN5CCCC5)c4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P15 compound treatment 0.204 0.00803 0.23 0.2 0.00381 0.21 0.3128 0.9989 3022639 ChemDiv3_003513 CC(C)c1nccn1CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P16 compound treatment 0.202 0.00603 0.17 0.203 0.00681 0.38 0.3895 0.9382 1601523 ChemDiv3_003514 O=c1n(c2ccccc2)c(=S)[nH]c3scc(c4cccs4)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P17 compound treatment 0.2 0.00403 0.12 0.206 0.00981 0.54 0.4661 0.8394 3118066 ChemDiv3_003515 CC1(C)CC(=O)C(=CN2CCOCC2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P18 compound treatment 0.201 0.00503 0.15 0.221 0.0248 1.37 1.0733 0.7775 3022643 ChemDiv3_003516 Cc1cs/c(=N\C(=S)Nc2ccccc2)/n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P19 compound treatment 0.207 0.011 0.32 0.203 0.00681 0.38 0.4914 0.9964 3118067 ChemDiv3_003517 CC(=O)Nc1ccccc1NC(=O)c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P20 compound treatment 0.213 0.017 0.49 0.224 0.0278 1.54 1.4352 0.8886 1615664 ChemDiv3_003518 Brc1ccc(CN(CC(=O)Nc2ccccc2)S(=O)(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P21 compound treatment 0.104 -0.092 -2.65 0.092 -0.104 -5.76 -5.9506 -0.9379 1741961 ChemDiv3_003519 CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c3cc(Br)c(O)c(CN(C)C)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P22 compound treatment 0.196 3.13E-5 0.0 0.197 8.13E-4 0.04 0.0324 0.7211 1152994 ChemDiv3_003520 COc1ccccc1N(CC(=O)NCC2CCCO2)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P23 mock treatment 0.207 0.011 0.32 0.193 -0.00319 -0.18 0.1001 0.2754 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2010 P24 mock treatment 0.222 0.026 0.75 0.218 0.0218 1.21 1.3839 0.9739 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A01 compound treatment 0.212 0.0193 0.56 0.216 0.0175 0.97 1.0783 0.9654 3022646 ChemDiv3_003521 CCN(CC)C(=O)c1ccc(cc1)N(Cc2ccccc2Cl)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A02 compound treatment 0.209 0.0163 0.47 0.202 0.0035 0.19 0.4694 0.9231 3118068 ChemDiv3_003522 Fc1nc(F)c(F)c(NCCOC(=O)c2ccccc2)c1F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A03 compound treatment 0.236 0.0433 1.25 0.207 0.0085 0.47 1.2153 0.911 1531239 ChemDiv3_003523 S=C(NCc1ccccc1)N2CCN(CC2)c3nc(c4ccccc4)c5CCCCc5c3C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A04 compound treatment 0.21 0.0173 0.5 0.209 0.0105 0.58 0.7636 0.9971 1218136 ChemDiv3_003524 C=CC[N+]1(CC#Cc2ccccc2)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A05 compound treatment 0.217 0.0243 0.7 0.214 0.0155 0.86 1.1019 0.995 1599397 ChemDiv3_003525 COc1ccc(cc1)N2CCN(CC2)C(=S)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A06 compound treatment 0.197 0.00431 0.12 0.208 0.0095 0.53 0.4596 0.8509 3118069 ChemDiv3_003526 C[N+](C)(CCN1C(=O)C2C(C(C=CC2c3ccccc3)c4ccccc4)C1=O)CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A07 compound treatment 0.265 0.0723 2.08 0.269 0.0705 3.9 4.232 0.9569 3022686 ChemDiv3_003527 O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c3ccc4OCCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A08 compound treatment 0.226 0.0333 0.96 0.199 5.0E-4 0.03 0.6985 0.7272 1787354 ChemDiv3_003528 CS(=O)(=O)N(CC(=O)N1CCc2ccccc2C1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A09 compound treatment 0.222 0.0293 0.84 0.19 -0.0085 -0.47 0.2649 0.2739 3118070 ChemDiv3_003529 COc1ccc(/N=C/2\C(=O)N3c4c2cc(C)cc4C(=CC3(C)C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A10 compound treatment 0.212 0.0193 0.56 0.232 0.0335 1.85 1.7043 0.8806 3022689 ChemDiv3_003530 CCOC(=O)c1cc(C)sc1/N=C/C2C(=O)NC(=S)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A11 compound treatment 0.199 0.00631 0.18 0.198 -5.0E-4 -0.03 0.1091 0.5928 1683008 ChemDiv3_003531 CC(C)c1ccc(cc1)C2=C(O)C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A12 compound treatment 0.23 0.0373 1.08 0.229 0.0305 1.69 1.9537 0.9763 1674919 ChemDiv3_003532 O=C(Nc1ccccc1Sc2ncnc3sc4CCCCc4c23)c5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A13 compound treatment 0.197 0.00431 0.12 0.195 -0.0035 -0.19 -0.049 -0.2131 1258553 ChemDiv3_003533 CCc1ccc(Oc2coc3cc(OC(=O)C(C)C)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A14 compound treatment 0.187 -0.00569 -0.16 0.166 -0.0325 -1.8 -1.3874 -0.7684 1515482 ChemDiv3_003534 ON(C1CC(=O)N(C1=O)c2ccc(cc2)N3CCOCC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A15 compound treatment 0.101 -0.0917 -2.64 0.104 -0.0945 -5.23 -5.5659 -0.95 1334348 ChemDiv3_003535 O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A16 compound treatment 0.217 0.0243 0.7 0.198 -5.0E-4 -0.03 0.4759 0.6787 3118071 ChemDiv3_003536 O=C/1N(C2CCCCC2)C(=S)S\C1=C/c3c(NCC4CCCO4)nc5ccccn5c3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A17 compound treatment 0.195 0.00231 0.07 0.208 0.0095 0.53 0.4188 0.7904 3022693 ChemDiv3_003537 CN1C(=O)NC(C2=C1CC(C)(C)CC2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A18 compound treatment 0.203 0.0103 0.3 0.205 0.0065 0.36 0.4645 0.9955 1298375 ChemDiv3_003538 CC(=O)N1CCN(CC1)C2C(NS(=O)(=O)c3ccc(Cl)cc3)c4cccc5cccc2c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A19 compound treatment 0.206 0.0133 0.38 0.196 -0.0025 -0.14 0.1735 0.4254 1788606 ChemDiv3_003539 Clc1ccc(CNC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A20 compound treatment 0.2 0.00731 0.21 0.2 0.0015 0.08 0.2077 0.917 1872134 ChemDiv3_003540 Cc1ccc(Oc2cc(C#N)c3ccccc3n2)c(c1)n4nc5ccccc5n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A21 compound treatment 0.192 -6.88E-4 -0.02 0.186 -0.0125 -0.69 -0.5031 -0.7271 3022649 ChemDiv3_003541 CC(C)C(=O)N1N=C2CCCCC2C1(O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A22 compound treatment 0.198 0.00531 0.15 0.198 -5.0E-4 -0.03 0.0887 0.5701 1372518 ChemDiv3_003542 CN(C)c1c2CCCc2c(C#N)c3nc4ccccc4n13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A23 mock treatment 0.211 0.0183 0.53 0.186 -0.0125 -0.69 -0.1158 -0.1331 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 A24 mock treatment 0.197 0.00431 0.12 0.214 0.0155 0.86 0.6943 0.8012 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B01 compound treatment 0.227 0.0343 0.99 0.243 0.0445 2.46 2.4403 0.9197 1153643 ChemDiv3_003543 CC(C)c1cc(O)n2c3ccccc3nc2c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B02 compound treatment 0.16 -0.0327 -0.94 0.162 -0.0365 -2.02 -2.0942 -0.9398 1581286 ChemDiv3_003544 Oc1ccc2c(=O)c(coc2c1CN(CC=C)CC=C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B03 compound treatment 0.071 -0.122 -3.51 0.093 -0.106 -5.84 -6.6077 -0.9703 1464911 ChemDiv3_003545 CC(C)Nc1ccc(Nc2ccnc3cc4ccccc4cc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B04 compound treatment 0.178 -0.0147 -0.42 0.183 -0.0155 -0.86 -0.9058 -0.9471 3118203 ChemDiv3_003546 COC(=O)c1cccc(/N=C/2\NC(=N)c3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B05 compound treatment 0.201 0.00831 0.24 0.215 0.0165 0.91 0.815 0.8634 1377576 ChemDiv3_003547 COc1cc(NC(=O)COc2ccc(F)cc2)nc(OC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B06 compound treatment 0.211 0.0183 0.53 0.251 0.0525 2.9 2.4272 0.8221 3118204 ChemDiv3_003548 c1csc(c1)c2nc(no2)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B07 compound treatment 0.192 -6.88E-4 -0.02 0.208 0.0095 0.53 0.3577 0.68 3118205 ChemDiv3_003549 CC(/N=C/1\CCCc2ccccc2N1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B08 compound treatment 0.204 0.0113 0.33 0.204 0.0055 0.3 0.4457 0.9994 1556957 ChemDiv3_003550 CC(C)CCNc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B09 compound treatment 0.241 0.0483 1.39 0.253 0.0545 3.02 3.1169 0.9384 3022697 ChemDiv3_003551 OC(=O)c1ccc(COc2ccccc2/C=C/3\NC(=O)N(Cc4ccccc4)C3=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B10 compound treatment 0.208 0.0153 0.44 0.209 0.0105 0.58 0.7229 0.9908 3118206 ChemDiv3_003552 Clc1cccc(c1)N/2CCC\C2=N/c3ccc(Br)cc3C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B11 compound treatment 0.192 -6.88E-4 -0.02 0.194 -0.0045 -0.25 -0.1901 -0.761 3022699 ChemDiv3_003553 FC(F)(F)C(NC(=O)OCc1ccccc1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B12 compound treatment 0.148 -0.0447 -1.29 0.144 -0.0545 -3.02 -3.043 -0.928 3118207 ChemDiv3_003554 COc1cccc(c1)c2nc3cccc4cccc([nH]2)c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B13 compound treatment 0.244 0.0513 1.48 0.238 0.0395 2.19 2.5912 0.9819 1719480 ChemDiv3_003555 S=C(N1CCCC1)c2cn(CCOc3ccccc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B14 compound treatment 0.27 0.0773 2.23 0.275 0.0765 4.23 4.5687 0.9551 1867694 ChemDiv3_003556 OC(COc1ccc(NC(=O)c2ccccc2)cc1)Cn3c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B15 compound treatment 0.196 0.00331 0.1 0.205 0.0065 0.36 0.3218 0.8649 3118208 ChemDiv3_003557 Fc1ccc(cc1)C2CC(=O)C(=CNCCN3CCNCC3)C(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B16 compound treatment 0.199 0.00631 0.18 0.203 0.0045 0.25 0.3047 0.9881 3022706 ChemDiv3_003558 O=C1CC(CC(=O)C1=CNc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B17 compound treatment 0.207 0.0143 0.41 0.204 0.0055 0.3 0.5069 0.9888 3118209 ChemDiv3_003559 CC1(C)CC(=O)c2cc(C(=O)N3CC[N+](C)(C)CC3)c(=O)n(c4ccc(Cl)cc4)c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B18 compound treatment 0.195 0.00231 0.07 0.196 -0.0025 -0.14 -0.0507 -0.3301 3022709 ChemDiv3_003560 CC1CCc2sc3ncnc(n4nc(C)cc4C)c3c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B19 compound treatment 0.204 0.0113 0.33 0.215 0.0165 0.91 0.8761 0.9037 3023520 ChemDiv3_003561 C=CCN1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3)c4ccccc24)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B20 compound treatment 0.184 -0.00869 -0.25 0.2 0.0015 0.08 -0.1184 -0.4487 3023521 ChemDiv3_003562 COc1cccc(c1)C(=O)CN2C3=NCCCN3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B21 compound treatment 0.177 -0.0157 -0.45 0.179 -0.0195 -1.08 -1.0826 -0.9255 1225293 ChemDiv3_003563 CCOC(=O)c1cnc2ccc(cc2c1N3CC4(C)CC3CC(C)(C)C4)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B22 compound treatment 0.193 3.12E-4 0.01 0.2 0.0015 0.08 0.0651 0.7793 3023522 ChemDiv3_003564 Clc1snc(C(=O)Nc2ccc(I)cc2)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B23 mock treatment 0.199 0.00631 0.18 0.197 -0.0015 -0.08 0.07 0.3499 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 B24 mock treatment 0.202 0.00931 0.27 0.214 0.0155 0.86 0.7962 0.886 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C01 compound treatment 0.194 0.00131 0.04 0.201 0.0025 0.14 0.1246 0.8686 3023523 ChemDiv3_003565 COc1ccccc1N(CC(=O)NC2CC3CCC2C3)S(=O)(=O)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C02 compound treatment 0.186 -0.00669 -0.19 0.197 -0.0015 -0.08 -0.195 -0.9291 1788093 ChemDiv3_003566 CC(CS(=O)(=O)c1ccc(C)cc1S(=O)(=O)CC(C)N2CCOCC2)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C03 compound treatment 0.186 -0.00669 -0.19 0.183 -0.0155 -0.86 -0.7427 -0.845 1737011 ChemDiv3_003567 CC(C)c1nc(N2CCN(CC2)C(=S)NC3CCCCC3)c(C#N)c4CCCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C04 compound treatment 0.178 -0.0147 -0.42 0.19 -0.0085 -0.47 -0.6319 -0.9986 3023524 ChemDiv3_003568 C[N+](C)(CC=C)CC#Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C05 compound treatment 0.184 -0.00869 -0.25 0.187 -0.0115 -0.64 -0.627 -0.9169 3118210 ChemDiv3_003569 COc1ccccc1N(CC(=O)Nc2ccccc2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C06 compound treatment 0.188 -0.00469 -0.14 0.188 -0.0105 -0.58 -0.5063 -0.8489 1699766 ChemDiv3_003570 C(C1OCc2ccccc2CO1)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C07 compound treatment 0.201 0.00831 0.24 0.193 -0.0055 -0.3 -0.0458 -0.1182 3118211 ChemDiv3_003571 CS(=O)(=O)N(Cc1ccccc1Cl)c2ccc(cc2)C(=O)Nc3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C08 compound treatment 0.195 0.00231 0.07 0.195 -0.0035 -0.19 -0.0898 -0.4385 3118212 ChemDiv3_003572 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCCCCC2)c3ccc(C)c(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C09 compound treatment 0.187 -0.00569 -0.16 0.186 -0.0125 -0.69 -0.605 -0.8511 1301544 ChemDiv3_003573 Cc1onc(c1C(=O)NC(C)(C)CO)c2c(Cl)cccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C10 compound treatment 0.187 -0.00569 -0.16 0.19 -0.0085 -0.47 -0.4485 -0.9004 3118213 ChemDiv3_003574 CCOC(=O)c1cc(CC)sc1/N=C/C2C(=O)NC(=S)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C11 compound treatment 0.178 -0.0147 -0.42 0.183 -0.0155 -0.86 -0.9058 -0.9471 1870864 ChemDiv3_003575 CC(C)c1ccc(cc1)C2C3=C(NC4=C2C(=O)CCC4)c5ccccc5C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C12 compound treatment 0.187 -0.00569 -0.16 0.19 -0.0085 -0.47 -0.4485 -0.9004 1314792 ChemDiv3_003576 Cc1cc(=O)oc2cc(OCC(=O)NCc3cccnc3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C13 compound treatment 0.236 0.0433 1.25 0.25 0.0515 2.85 2.8976 0.9314 1372263 ChemDiv3_003577 CCc1ccc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C14 compound treatment 0.188 -0.00469 -0.14 0.194 -0.0045 -0.25 -0.2716 -0.9587 3023525 ChemDiv3_003578 CC/N=C/1\SC(CC(=O)Nc2cccc(c2)C(=O)O)C(=O)N1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C15 compound treatment 0.164 -0.0287 -0.83 0.169 -0.0295 -1.63 -1.7388 -0.9503 3118214 ChemDiv3_003579 Cc1cccc(c1)c2nc(NCCCN3CCOCC3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C16 compound treatment 0.121 -0.0717 -2.07 0.124 -0.0745 -4.12 -4.3758 -0.949 3023526 ChemDiv3_003580 CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C17 compound treatment 0.187 -0.00569 -0.16 0.186 -0.0125 -0.69 -0.605 -0.8511 1440542 ChemDiv3_003581 CCN1C(=O)NC(C2=C1CCCC2=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C18 compound treatment 0.197 0.00431 0.12 0.199 5.0E-4 0.03 0.1075 0.8438 1435850 ChemDiv3_003582 Cc1cc(C)cc(OC2CCCCC2NS(=O)(=O)c3ccc(Cl)cc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C19 compound treatment 0.187 -0.00569 -0.16 0.192 -0.0065 -0.36 -0.3702 -0.9367 1879422 ChemDiv3_003583 Cc1onc(c1C(=O)n2nnc3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C20 compound treatment 0.186 -0.00669 -0.19 0.185 -0.0135 -0.75 -0.6645 -0.8614 1610175 ChemDiv3_003584 Oc1cc2ccccc2cc1C(=O)OCC(=O)c3ccc(OCc4ccccc4)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C21 compound treatment 0.181 -0.0117 -0.34 0.178 -0.0205 -1.13 -1.0402 -0.8792 3023527 ChemDiv3_003585 CCC1=NN(C(=O)COc2ccc(Cl)c(C)c2)C(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C22 compound treatment 0.181 -0.0117 -0.34 0.185 -0.0135 -0.75 -0.7664 -0.9353 1145589 ChemDiv3_003586 N#Cc1c2CCCc2c(NCCN3CCCCC3)n4c5ccccc5nc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C23 mock treatment 0.179 -0.0137 -0.39 0.181 -0.0175 -0.97 -0.9636 -0.9216 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 C24 mock treatment 0.2 0.00731 0.21 0.197 -0.0015 -0.08 0.0903 0.3989 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D01 compound treatment 0.2 0.00731 0.21 0.203 0.0045 0.25 0.3251 0.9966 3023528 ChemDiv3_003587 CC(=O)NC1C(=O)SC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D02 compound treatment 0.203 0.0103 0.3 0.193 -0.0055 -0.3 -0.005 -0.0118 1694459 ChemDiv3_003588 CC(C)OC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D03 compound treatment 0.135 -0.0577 -1.66 0.142 -0.0565 -3.13 -3.3862 -0.9563 3023529 ChemDiv3_003589 Oc1ccccc1/C=C/2\SC(=NC2=O)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D04 compound treatment 0.203 0.0103 0.3 0.195 -0.0035 -0.19 0.0732 0.2065 1245012 ChemDiv3_003590 Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D05 compound treatment 0.192 -6.88E-4 -0.02 0.194 -0.0045 -0.25 -0.1901 -0.761 3023530 ChemDiv3_003591 Cc1ccc(C#N)c(SCc2nnc(o2)c3ccc(Cl)cc3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D06 compound treatment 0.234 0.0413 1.19 0.259 0.0605 3.35 3.209 0.9032 1788087 ChemDiv3_003592 COc1cc2c(cc1NC(=O)Cc3ccccc3)oc4ccccc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D07 compound treatment 0.19 -0.00269 -0.08 0.198 -5.0E-4 -0.03 -0.0743 -0.9037 1917902 ChemDiv3_003593 OC(=O)CC/N=C\1/CCCc2ccccc2N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D08 compound treatment 0.192 -6.88E-4 -0.02 0.185 -0.0135 -0.75 -0.5422 -0.7256 1538253 ChemDiv3_003594 CC(C)(C)Nc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D09 compound treatment 0.202 0.00931 0.27 0.218 0.0195 1.08 0.9527 0.8569 3023531 ChemDiv3_003595 Cc1ccccc1N2C(=O)NC(=O)/C(=C\c3cn(CC(=O)N4CCOCC4)c5ccccc35)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D10 compound treatment 0.202 0.00931 0.27 0.203 0.0045 0.25 0.3659 0.9993 3118215 ChemDiv3_003596 Cc1sc2c(c1C)c(=O)n(c3ccccc3)c4nnc(SCC=C)n42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D11 compound treatment 0.187 -0.00569 -0.16 0.194 -0.0045 -0.25 -0.292 -0.9794 3023532 ChemDiv3_003597 FC(F)(F)C(NC(=O)OC1CCCC1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D12 compound treatment 0.237 0.0443 1.28 0.236 0.0375 2.07 2.3703 0.9728 3118216 ChemDiv3_003598 Clc1ccc(/C=C/c2nc3cccc4cccc([nH]2)c43)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D13 compound treatment 0.18 -0.0127 -0.37 0.195 -0.0035 -0.19 -0.3955 -0.9558 1699463 ChemDiv3_003599 S=C(NCCc1c[nH]c2ccccc12)NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D14 compound treatment 0.189 -0.00369 -0.11 0.186 -0.0125 -0.69 -0.5642 -0.8063 3023533 ChemDiv3_003600 CCOC(=O)C1=C(O)CCN(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D15 compound treatment 0.185 -0.00769 -0.22 0.191 -0.0075 -0.41 -0.4501 -0.9568 3118217 ChemDiv3_003601 Fc1ccc(cc1)C2CC(=O)C(=CNCCN3CCN(CC3)C(=S)Nc4ccccc4)C(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D16 compound treatment 0.195 0.00231 0.07 0.188 -0.0105 -0.58 -0.3637 -0.6219 3023534 ChemDiv3_003602 COC(=O)N(C)CC1Cc2ccccc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D17 compound treatment 0.2 0.00731 0.21 0.21 0.0115 0.64 0.599 0.8936 3118351 ChemDiv3_003603 CC1(C)CC(=O)c2cc(C(=O)NCCC3=CCCCC3)c(=O)n(c4ccccc4)c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D18 compound treatment 0.183 -0.00969 -0.28 0.191 -0.0075 -0.41 -0.4909 -0.9814 1642387 ChemDiv3_003604 CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D19 compound treatment 0.207 0.0143 0.41 0.225 0.0265 1.47 1.3285 0.8722 3118352 ChemDiv3_003605 CC(C)(C)N1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3)c4ccccc24)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D20 compound treatment 0.214 0.0213 0.61 0.192 -0.0065 -0.36 0.1801 0.253 3023535 ChemDiv3_003606 Clc1ccc(Cn2c(NC(=O)C3CCCCC3)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D21 compound treatment 0.17 -0.0227 -0.65 0.164 -0.0345 -1.91 -1.8122 -0.8981 1181214 ChemDiv3_003607 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NC4CC(C)(C)NC(C)(C)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D22 compound treatment 0.184 -0.00869 -0.25 0.189 -0.0095 -0.53 -0.5487 -0.9425 3023536 ChemDiv3_003608 Cc1ccc(NCc2ccc(Cl)nc2)c(NCc3ccc(Cl)nc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D23 mock treatment 0.186 -0.00669 -0.19 0.19 -0.0085 -0.47 -0.4688 -0.9224 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 D24 mock treatment 0.194 0.00131 0.04 0.198 -5.0E-4 -0.03 0.0072 0.1534 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E01 compound treatment 0.207 0.0143 0.41 0.209 0.0105 0.58 0.7025 0.9859 3118353 ChemDiv3_003609 CS(=O)(=O)N(CC(=O)NCc1ccccc1)c2cc(ccc2Cl)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E02 compound treatment 0.211 0.0183 0.53 0.215 0.0165 0.91 1.0188 0.9661 3023537 ChemDiv3_003610 C=CCN1C(=O)/C(=C/c2c(nc3ccccn3c2=O)N4CCCCC4)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E03 compound treatment 0.19 -0.00269 -0.08 0.196 -0.0025 -0.14 -0.1526 -0.9624 3118354 ChemDiv3_003611 CCCCc1nc2sc3c(Cl)ncnc3c2c4CC(C)(C)OCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E04 compound treatment 0.188 -0.00469 -0.14 0.205 0.0065 0.36 0.1588 0.4133 1442521 ChemDiv3_003612 C=CC[N+]1(CC#Cc2ccccc2)CCOCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E05 compound treatment 0.192 -6.88E-4 -0.02 0.202 0.0035 0.19 0.1229 0.6315 1231207 ChemDiv3_003613 COc1ccccc1N(CC(=O)N2CCN(CC2)c3ccccc3OC)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E06 compound treatment 0.187 -0.00569 -0.16 0.2 0.0015 0.08 -0.0572 -0.3115 1028555 ChemDiv3_003614 O=C1CCN(Cc2ccccc2)C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E07 compound treatment 0.201 0.00831 0.24 0.205 0.0065 0.36 0.4237 0.9805 3118355 ChemDiv3_003615 CN1C(=O)/C(=C/c2c(nc3c(C)cccn3c2=O)N4CCCC4)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E08 compound treatment 0.233 0.0403 1.16 0.24 0.0415 2.3 2.4452 0.9502 1863421 ChemDiv3_003616 O=C(NCCc1ccccc1)c2cc3c(ccc4ccccc34)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E09 compound treatment 0.19 -0.00269 -0.08 0.19 -0.0085 -0.47 -0.3873 -0.8126 3023538 ChemDiv3_003617 Cc1cc2nc(NC3=NC(O)C=C(CSc4nc5ccccc5[nH]4)N3)nc(C)c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E10 compound treatment 0.22 0.0273 0.79 0.229 0.0305 1.69 1.7499 0.9397 3118356 ChemDiv3_003618 CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)scc1c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E11 compound treatment 0.178 -0.0147 -0.42 0.183 -0.0155 -0.86 -0.9058 -0.9471 1870801 ChemDiv3_003619 Cc1ccc(cc1Cl)n2c(=O)oc3ccc(Cl)cc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E12 compound treatment 0.072 -0.121 -3.48 0.079 -0.12 -6.61 -7.135 -0.955 3118357 ChemDiv3_003620 CC(Oc1ccc(Cl)cc1Cl)C(=O)NC2=NN(C(=O)C2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E13 compound treatment 0.234 0.0413 1.19 0.25 0.0515 2.85 2.8569 0.9251 1610886 ChemDiv3_003621 CCc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E14 compound treatment 0.204 0.0113 0.33 0.21 0.0115 0.64 0.6805 0.9518 3023539 ChemDiv3_003622 Cc1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E15 compound treatment 0.203 0.0103 0.3 0.199 5.0E-4 0.03 0.2297 0.7696 3118358 ChemDiv3_003623 COc1cc(/C=N\c2ccc(O)cc2)ccc1OC(=O)CC3SC(=O)NC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E16 compound treatment 0.226 0.0333 0.96 0.243 0.0445 2.46 2.4199 0.9157 3118359 ChemDiv3_003624 O=C(NC(Nc1sc2CCCCc2c1C#N)C(=O)c3cccs3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E17 compound treatment 0.197 0.00431 0.12 0.191 -0.0075 -0.41 -0.2055 -0.4745 1490011 ChemDiv3_003625 Cc1ccc(CCP(=O)(O)CCC(=O)O)cn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E18 compound treatment 0.194 0.00131 0.04 0.203 0.0045 0.25 0.2028 0.8053 3023540 ChemDiv3_003626 OC(=O)c1c(F)c(F)cc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E19 compound treatment 0.231 0.0383 1.1 0.252 0.0535 2.96 2.874 0.9097 1413652 ChemDiv3_003627 Cc1onc(c1C(=O)NCc2ccc3OCOc3c2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E20 compound treatment 0.206 0.0133 0.38 0.198 -5.0E-4 -0.03 0.2518 0.6544 3023541 ChemDiv3_003628 N#Cc1cc2N(Cc3ccccc3)CCN(Cc4ccccc4)c2cc1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E21 compound treatment 0.235 0.0423 1.22 0.239 0.0405 2.24 2.4469 0.9591 3118360 ChemDiv3_003629 Clc1ccc(cc1)C(=O)/C=C/N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E22 compound treatment 0.187 -0.00569 -0.16 0.204 0.0055 0.3 0.0993 0.2872 1455387 ChemDiv3_003630 CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc4ccncc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E23 mock treatment 0.184 -0.00869 -0.25 0.192 -0.0065 -0.36 -0.4314 -0.9843 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 E24 mock treatment 0.2 0.00731 0.21 0.22 0.0215 1.19 0.9902 0.8196 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F01 compound treatment 0.201 0.00831 0.24 0.206 0.0075 0.41 0.4628 0.9659 1286483 ChemDiv3_003631 O=c1n(CN2CCCCC2)nc3-c4ccccc4-c5cccc1c53 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F02 compound treatment 0.178 -0.0147 -0.42 0.179 -0.0195 -1.08 -1.0623 -0.9165 1204240 ChemDiv3_003632 CC1CN(Cc2c(O)ccc3c(=O)c(coc23)c4ccccc4)CC(C)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F03 compound treatment 0.185 -0.00769 -0.22 0.193 -0.0055 -0.3 -0.3719 -0.9878 3023542 ChemDiv3_003633 CCC1(C)NN(C(=S)N1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F04 compound treatment 0.192 -6.88E-4 -0.02 0.196 -0.0025 -0.14 -0.1118 -0.8002 3118361 ChemDiv3_003634 C1C(Nc2nnnn2C1c3cccs3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F05 compound treatment 0.189 -0.00369 -0.11 0.206 0.0075 0.41 0.2183 0.5096 3118362 ChemDiv3_003635 NC(=O)C1CCN(CC1)C(=O)/C(=C/c2ccco2)/NC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F06 compound treatment 0.192 -6.88E-4 -0.02 0.193 -0.0055 -0.3 -0.2292 -0.7516 1239837 ChemDiv3_003636 O=C(CCc1ccccc1)NCc2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F07 compound treatment 0.193 3.12E-4 0.01 0.201 0.0025 0.14 0.1042 0.7516 3023543 ChemDiv3_003637 C(/N=C/1\CCCCN1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F08 compound treatment 0.195 0.00231 0.07 0.192 -0.0065 -0.36 -0.2072 -0.5664 3118363 ChemDiv3_003638 CC1C(NC(C(C)C1=O)c2ccccc2C)c3ccccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F09 compound treatment 0.221 0.0283 0.82 0.238 0.0395 2.19 2.1224 0.9098 3118364 ChemDiv3_003639 C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c4ccccc24)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F10 compound treatment 0.189 -0.00369 -0.11 0.193 -0.0055 -0.3 -0.2903 -0.9007 3023595 ChemDiv3_003640 CC(C)CSc1nc2sc3COC(C)(C)Cc3c2c(=O)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F11 compound treatment 0.19 -0.00269 -0.08 0.195 -0.0035 -0.19 -0.1917 -0.9191 3023596 ChemDiv3_003641 Cc1cccnc1NC(=O)NC(C)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F12 compound treatment 0.22 0.0273 0.79 0.2 0.0015 0.08 0.6153 0.7773 3023597 ChemDiv3_003642 C=CCn1c(=O)n(CC=C)c2cccc3cccc1c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F13 compound treatment 0.203 0.0103 0.3 0.198 -5.0E-4 -0.03 0.1906 0.6385 1391530 ChemDiv3_003643 COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F14 compound treatment 0.262 0.0693 2.0 0.267 0.0685 3.79 4.0926 0.9552 3023598 ChemDiv3_003644 CC(=O)NS(=O)(=O)c1ccc(cc1)c2ccc(/C=C/3\C(=C(C#N)C(=O)N(CCCO)C3=O)C)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F15 compound treatment 0.199 0.00631 0.18 0.201 0.0025 0.14 0.2265 0.9909 3023599 ChemDiv3_003645 Cc1cccc(NC(=S)N(CCCNC2=CC(=O)CC(C)(C)C2)C3CCCCC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F16 compound treatment 0.196 0.00331 0.1 0.211 0.0125 0.69 0.5566 0.7972 1521665 ChemDiv3_003646 Cc1ccc(OCCN2CCN(CC2)c3cc(C)c(C#N)c4nc5ccccc5n34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F17 compound treatment 0.176 -0.0167 -0.48 0.17 -0.0285 -1.58 -1.4551 -0.8826 3023600 ChemDiv3_003647 CCN(CC)CC#CCN1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F18 compound treatment 0.2 0.00731 0.21 0.206 0.0075 0.41 0.4425 0.9507 1373357 ChemDiv3_003648 CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F19 compound treatment 0.188 -0.00469 -0.14 0.201 0.0025 0.14 0.0023 0.0118 3023601 ChemDiv3_003649 CCOC(=O)c1cc(c2ccccc2)n(n1)c3ccccc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F20 compound treatment 0.194 0.00131 0.04 0.2 0.0015 0.08 0.0854 0.9367 3118365 ChemDiv3_003650 O=C(Nc1nc2ccccc2n1CCN3CCOCC3)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F21 compound treatment 0.177 -0.0157 -0.45 0.168 -0.0305 -1.69 -1.513 -0.866 3023602 ChemDiv3_003651 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC(=O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F22 compound treatment 0.194 0.00131 0.04 0.211 0.0125 0.69 0.5158 0.7447 1866848 ChemDiv3_003652 CCOC(=O)CN(C1SC(=O)N(Cc2cccc(c2)C(=O)O)C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F23 mock treatment 0.186 -0.00669 -0.19 0.191 -0.0075 -0.41 -0.4297 -0.9392 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 F24 mock treatment 0.197 0.00431 0.12 0.204 0.0055 0.3 0.3031 0.922 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G01 compound treatment 0.191 -0.00169 -0.05 0.197 -0.0015 -0.08 -0.0931 -0.9676 3118366 ChemDiv3_003653 COC(=O)C1=CN(C=C(C1c2ccc(F)cc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G02 compound treatment 0.202 0.00931 0.27 0.2 0.0015 0.08 0.2485 0.8844 3023603 ChemDiv3_003654 CCNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(CC=C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G03 compound treatment 0.187 -0.00569 -0.16 0.189 -0.0095 -0.53 -0.4876 -0.8856 3118367 ChemDiv3_003655 CCCc1nc2sc3c(Cl)ncnc3c2c4CCCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G04 compound treatment 0.19 -0.00269 -0.08 0.193 -0.0055 -0.3 -0.27 -0.8597 3023604 ChemDiv3_003656 COCN(C#N)c1nc(nc(n1)N(C)C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G05 compound treatment 0.187 -0.00569 -0.16 0.189 -0.0095 -0.53 -0.4876 -0.8856 3118368 ChemDiv3_003657 COc1ccc(cc1)S(=O)(=O)N(CC(=O)N)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G06 compound treatment 0.21 0.0173 0.5 0.208 0.0095 0.53 0.7245 0.9997 3023605 ChemDiv3_003658 COc1ccc(NC(=O)CSc2nc(cc(=O)[nH]2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G07 compound treatment 0.204 0.0113 0.33 0.205 0.0065 0.36 0.4849 0.9988 3118494 ChemDiv3_003659 CN(C)c1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G08 compound treatment 0.192 -6.88E-4 -0.02 0.201 0.0025 0.14 0.0838 0.5997 3023606 ChemDiv3_003660 O=C1N=C(SC1=C2CCCC2)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G09 compound treatment 0.189 -0.00369 -0.11 0.187 -0.0115 -0.64 -0.5251 -0.8139 3118495 ChemDiv3_003661 NC(=N)/N=c\1/[nH]c(=O)c2ccccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G10 compound treatment 0.198 0.00531 0.15 0.195 -0.0035 -0.19 -0.0287 -0.1161 3023607 ChemDiv3_003662 CCOC(=O)c1cc(C)sc1/N=C/C2C(=O)CCCC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G11 compound treatment 0.206 0.0133 0.38 0.207 0.0085 0.47 0.6039 0.9949 3118496 ChemDiv3_003663 CCc1ccc(cc1)C2CC(=NN2C(=O)CCCC(=O)O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G12 compound treatment 0.195 0.00231 0.07 0.198 -5.0E-4 -0.03 0.0276 0.382 1155587 ChemDiv3_003664 COC1(OC(=O)c2ccccc21)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G13 compound treatment 0.198 0.00531 0.15 0.203 0.0045 0.25 0.2843 0.9727 1357257 ChemDiv3_003665 CCc1ccc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G14 compound treatment 0.197 0.00431 0.12 0.192 -0.0065 -0.36 -0.1664 -0.4373 1610546 ChemDiv3_003666 OC(=O)c1cccnc1SC2CC(=O)N(Cc3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G15 compound treatment 0.196 0.00331 0.1 0.195 -0.0035 -0.19 -0.0694 -0.3215 1448429 ChemDiv3_003667 CCOC(=O)Nc1nc2ccc(OC)cc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G16 compound treatment 0.231 0.0383 1.1 0.223 0.0245 1.36 1.7394 0.9948 1873982 ChemDiv3_003668 CC(C)OC(=O)C1=C(C)NC(=O)NC1c2cn(nc2c3ccc(OC(C)C)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G17 compound treatment 0.189 -0.00369 -0.11 0.19 -0.0085 -0.47 -0.4077 -0.8456 1605638 ChemDiv3_003669 CN(CP(=O)(O)CN1CCCCC1)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G18 compound treatment 0.212 0.0193 0.56 0.203 0.0045 0.25 0.5697 0.9342 1298680 ChemDiv3_003670 CCN1C2C(C(=NC2Nc3ccccc13)OC)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G19 compound treatment 0.2 0.00731 0.21 0.198 -5.0E-4 -0.03 0.1295 0.6091 3023608 ChemDiv3_003671 CC(C)(C)C(=O)NC1CCSC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G20 compound treatment 0.202 0.00931 0.27 0.198 -5.0E-4 -0.03 0.1702 0.6309 3023609 ChemDiv3_003672 CN/1C(=O)CS\C1=N\c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G21 compound treatment 0.193 3.12E-4 0.01 0.186 -0.0125 -0.69 -0.4827 -0.6978 3118497 ChemDiv3_003673 CCCCC1=NN(C(=O)C2CC2)C(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G22 compound treatment 0.181 -0.0117 -0.34 0.189 -0.0095 -0.53 -0.6099 -0.9769 1600165 ChemDiv3_003674 CCc1c(C)c(C#N)c2nc3ccccc3n2c1N4CCN(CCO)CC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G23 mock treatment 0.188 -0.00469 -0.14 0.192 -0.0065 -0.36 -0.3498 -0.9106 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 G24 mock treatment 0.199 0.00631 0.18 0.203 0.0045 0.25 0.3047 0.9881 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H01 compound treatment 0.194 0.00131 0.04 0.198 -5.0E-4 -0.03 0.0072 0.1534 3118498 ChemDiv3_003675 CC(C)(C)C1=CC(=O)c2c(O)c(ccc2C1=O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H02 compound treatment 0.19 -0.00269 -0.08 0.198 -5.0E-4 -0.03 -0.0743 -0.9037 1535282 ChemDiv3_003676 CC(C)COC(=O)C(C)Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H03 compound treatment 0.196 0.00331 0.1 0.199 5.0E-4 0.03 0.0871 0.876 1658754 ChemDiv3_003677 Cc1ccc(cc1)N2CCN(C2c3cccs3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H04 compound treatment 0.19 -0.00269 -0.08 0.193 -0.0055 -0.3 -0.27 -0.8597 1871037 ChemDiv3_003678 CCc1ccc(cc1)N2C(=O)CC(Sc3ccccn3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H05 compound treatment 0.188 -0.00469 -0.14 0.199 5.0E-4 0.03 -0.076 -0.5509 3118499 ChemDiv3_003679 Brc1ccc(NC(=O)CC2OCCN(Cc3ccccc3)C2=O)c(Br)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H06 compound treatment 0.237 0.0443 1.28 0.244 0.0455 2.52 2.6833 0.9505 1785758 ChemDiv3_003680 COC(=O)c1cn(C(=O)CCc2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H07 compound treatment 0.192 -6.88E-4 -0.02 0.198 -5.0E-4 -0.03 -0.0336 -0.9866 1468921 ChemDiv3_003681 Cc1cc(C)c2c(N)c(sc2n1)C(=O)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H08 compound treatment 0.192 -6.88E-4 -0.02 0.182 -0.0165 -0.91 -0.6596 -0.7223 3118500 ChemDiv3_003682 O=C(Nc1c2CCCc2nc3CCCCc13)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H09 compound treatment 0.199 0.00631 0.18 0.201 0.0025 0.14 0.2265 0.9909 3118501 ChemDiv3_003683 Cc1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)N4CCOCC4)c5ccccc35)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H10 compound treatment 0.184 -0.00869 -0.25 0.193 -0.0055 -0.3 -0.3922 -0.9953 3023610 ChemDiv3_003684 CSc1nc2sc3CCCc3c2c(=O)n1CC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H11 compound treatment 0.203 0.0103 0.3 0.206 0.0075 0.41 0.5036 0.9866 3023611 ChemDiv3_003685 Cc1ccc(C)c(OC(=O)NC(C)(C(F)(F)F)C(F)(F)F)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H12 compound treatment 0.195 0.00231 0.07 0.193 -0.0055 -0.3 -0.1681 -0.5394 3118502 ChemDiv3_003686 O=c1n(Cc2ccccc2)c3cccc4cccc(n1Cc5ccccc5)c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H13 compound treatment 0.186 -0.00669 -0.19 0.189 -0.0095 -0.53 -0.508 -0.9073 1457236 ChemDiv3_003687 CCOC(=O)c1ccc(NC(=S)NN2CCN(C)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H14 compound treatment 0.189 -0.00369 -0.11 0.196 -0.0025 -0.14 -0.173 -0.9915 1170967 ChemDiv3_003688 CCOC1(NC(=O)c2ccccc2)C(=CC(=O)C=C1C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H15 compound treatment 0.193 3.12E-4 0.01 0.194 -0.0045 -0.25 -0.1697 -0.6811 1870851 ChemDiv3_003689 Cc1ccc(NC(=O)CSc2nnc(C3CC3)n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H16 compound treatment 0.186 -0.00669 -0.19 0.187 -0.0115 -0.64 -0.5862 -0.8817 1633513 ChemDiv3_003690 CCc1c(C)c(C#N)c2nc3ccccc3n2c1N4CCN(Cc5cc(Cl)ccc5OC)CC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H17 compound treatment 0.183 -0.00969 -0.28 0.194 -0.0045 -0.25 -0.3735 -0.9984 1255680 ChemDiv3_003691 CC(C)(C)NC(=O)c1cccc(NC(=O)CCC(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H18 compound treatment 0.199 0.00631 0.18 0.185 -0.0135 -0.75 -0.3995 -0.5197 3023612 ChemDiv3_003692 Cc1cc(o[n+]1C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H19 compound treatment 0.201 0.00831 0.24 0.203 0.0045 0.25 0.3455 0.9998 3118503 ChemDiv3_003693 CCCOc1ccc(/C=C/C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H20 compound treatment 0.195 0.00231 0.07 0.194 -0.0045 -0.25 -0.1289 -0.5002 3023613 ChemDiv3_003694 CCOc1cccc(OCC)c2c(C)[o+]c(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H21 compound treatment 0.123 -0.0697 -2.01 0.128 -0.0705 -3.9 -4.1785 -0.9524 3118504 ChemDiv3_003695 CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC(=O)c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H22 compound treatment 0.191 -0.00169 -0.05 0.194 -0.0045 -0.25 -0.2105 -0.8296 3023614 ChemDiv3_003696 CCCCS(=O)(=O)N=C1NCN(CN1)C2CCN(Cc3ccccc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H23 mock treatment 0.192 -6.88E-4 -0.02 0.19 -0.0085 -0.47 -0.3466 -0.7362 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 H24 mock treatment 0.195 0.00231 0.07 0.204 0.0055 0.3 0.2623 0.842 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I01 compound treatment 0.194 0.00131 0.04 0.199 5.0E-4 0.03 0.0463 0.9882 3118505 ChemDiv3_003697 COC(=O)C1=CN(C=C(C1c2cccc(O)c2)C(=O)OC)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I02 compound treatment 0.21 0.0173 0.5 0.215 0.0165 0.91 0.9984 0.9596 3023615 ChemDiv3_003698 CNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I03 compound treatment 0.191 -0.00169 -0.05 0.194 -0.0045 -0.25 -0.2105 -0.8296 1485518 ChemDiv3_003699 CCCc1nc2sc3c(ncnc3c2c4CCCCc14)N5CCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I04 compound treatment 0.192 -6.88E-4 -0.02 0.199 5.0E-4 0.03 0.0056 0.1631 1560479 ChemDiv3_003700 CN(C)C(=S)N(C#N)c1nc(nc(n1)N(C)C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I05 compound treatment 0.197 0.00431 0.12 0.205 0.0065 0.36 0.3422 0.8993 3118506 ChemDiv3_003701 CCOc1ccc(cc1)N(C(C)C(=O)NCc2ccc(C)cc2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I06 compound treatment 0.195 0.00231 0.07 0.202 0.0035 0.19 0.1841 0.8987 3118507 ChemDiv3_003702 COc1cccc(OCCSc2nc(cc(=O)[nH]2)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I07 compound treatment 0.192 -6.88E-4 -0.02 0.193 -0.0055 -0.3 -0.2292 -0.7516 3023616 ChemDiv3_003703 C=CCN1C(=O)/C(=C/c2c(Sc3ccccc3)nc4ccccn4c2=O)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I08 compound treatment 0.199 0.00631 0.18 0.204 0.0055 0.3 0.3438 0.9698 3118508 ChemDiv3_003704 CCOc1ccc(cc1)c2n[nH]c(=S)n2C3CCCC=C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I09 compound treatment 0.197 0.00431 0.12 0.196 -0.0025 -0.14 -0.0099 -0.0533 3023617 ChemDiv3_003705 CSc1nc(c2ccccc2)c3cc(Cl)ccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I10 compound treatment 0.198 0.00531 0.15 0.219 0.0205 1.13 0.9103 0.7953 3118509 ChemDiv3_003706 CCOC(=O)c1c(CC(C)C)csc1/N=C/C2C(=O)CCCC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I11 compound treatment 0.192 -6.88E-4 -0.02 0.198 -5.0E-4 -0.03 -0.0336 -0.9866 1633966 ChemDiv3_003707 CCCOc1ccc(cc1)C(=O)Nc2ccc(NC(=O)c3ccco3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I12 compound treatment 0.198 0.00531 0.15 0.199 5.0E-4 0.03 0.1278 0.8216 1787094 ChemDiv3_003708 CCOC(=O)C(C1CCCCC1)C(=O)Nc2cccc(C)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I13 compound treatment 0.196 0.00331 0.1 0.2 0.0015 0.08 0.1262 0.9976 1440221 ChemDiv3_003709 CCc1ccc(Oc2coc3cc(OC(C)C(=O)OC(C)C)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I14 compound treatment 0.187 -0.00569 -0.16 0.194 -0.0045 -0.25 -0.292 -0.9794 3023618 ChemDiv3_003710 CCSc1nc(nc2CCCCc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I15 compound treatment 0.218 0.0253 0.73 0.246 0.0475 2.63 2.3743 0.8705 1433865 ChemDiv3_003711 Clc1ccc(cc1)c2nc(C#N)c(NCCc3ccccc3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I16 compound treatment 0.234 0.0413 1.19 0.223 0.0245 1.36 1.8005 0.9979 3118635 ChemDiv3_003712 O=C1NC(=O)C(=Cc2cn(CCOc3ccc4OCOc4c3)c5ccccc25)C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I17 compound treatment 0.223 0.0303 0.87 0.23 0.0315 1.74 1.8502 0.949 1334972 ChemDiv3_003713 NS(=O)(=O)c1ccc2NC(C3CC=CC3c2c1)C4CCC=CC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I18 compound treatment 0.211 0.0183 0.53 0.219 0.0205 1.13 1.1753 0.9394 3118636 ChemDiv3_003714 COC(=O)C1=C(C)N(/C(=C/c2ccc(OC)cc2)/C1=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I19 compound treatment 0.198 0.00531 0.15 0.198 -5.0E-4 -0.03 0.0887 0.5701 3023619 ChemDiv3_003715 Cc1cc(Cl)ccc1OCCCC(=O)NC2CCSC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I20 compound treatment 0.193 3.12E-4 0.01 0.188 -0.0105 -0.58 -0.4044 -0.6961 1863329 ChemDiv3_003716 COc1ccc(CCCc2nnc(SCC(=O)NN)o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I21 compound treatment 0.185 -0.00769 -0.22 0.187 -0.0115 -0.64 -0.6066 -0.9003 3023620 ChemDiv3_003717 OC1(CC(=NN1C(=O)C2CC2)C3CCCCC3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I22 compound treatment 0.198 0.00531 0.15 0.195 -0.0035 -0.19 -0.0287 -0.1161 1139133 ChemDiv3_003718 CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I23 mock treatment 0.186 -0.00669 -0.19 0.196 -0.0025 -0.14 -0.2341 -0.9868 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 I24 mock treatment 0.196 0.00331 0.1 0.193 -0.0055 -0.3 -0.1477 -0.463 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J01 compound treatment 0.134 -0.0587 -1.69 0.143 -0.0555 -3.07 -3.3675 -0.9605 1498091 ChemDiv3_003719 OC(=O)c1ccc(Nc2ncnc3n(Cc4ccccc4)ncc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J02 compound treatment 0.181 -0.0117 -0.34 0.18 -0.0185 -1.02 -0.962 -0.8927 1326070 ChemDiv3_003720 O=C(COc1ccc2c(=O)c(coc2c1)c3ccccc3)OC4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J03 compound treatment 0.186 -0.00669 -0.19 0.196 -0.0025 -0.14 -0.2341 -0.9868 3023670 ChemDiv3_003721 Clc1ccc(cc1)c2nc3SCCCn3c(=O)c2C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J04 compound treatment 0.194 0.00131 0.04 0.185 -0.0135 -0.75 -0.5014 -0.6704 1870982 ChemDiv3_003722 Cc1nc(=S)sn1c2nc(Nc3ccc(C)cc3)nc(Nc4ccc(C)cc4)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J05 compound treatment 0.206 0.0133 0.38 0.221 0.0225 1.24 1.1516 0.884 1743126 ChemDiv3_003723 Cc1ccc(C)n1c2sc3CCCCc3c2C(=O)Nc4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J06 compound treatment 0.19 -0.00269 -0.08 0.191 -0.0075 -0.41 -0.3482 -0.8249 1262325 ChemDiv3_003724 CCOc1ccc(Nc2nc(nc(n2)N3CCCCC3)N4CCCCC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J07 compound treatment 0.183 -0.00969 -0.28 0.192 -0.0065 -0.36 -0.4517 -0.9922 3023671 ChemDiv3_003725 Cc1cc(C)c2c(n1)sc3c(=O)n(Cc4ccccc4Cl)nnc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J08 compound treatment 0.189 -0.00369 -0.11 0.191 -0.0075 -0.41 -0.3686 -0.8604 1740377 ChemDiv3_003726 CCCCC(CC)C(=O)Nc1c2CCCc2nc3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J09 compound treatment 0.3 0.107 3.09 0.305 0.107 5.89 6.3538 0.9547 3023672 ChemDiv3_003727 Cc1cc(/C=C\2/SC(=O)N(C2=O)c3ccccc3)c(C)n1c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J10 compound treatment 0.196 0.00331 0.1 0.192 -0.0065 -0.36 -0.1868 -0.502 1371047 ChemDiv3_003728 CC1CCc2c(C1)sc3nc(NN)n(C)c(=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J11 compound treatment 0.187 -0.00569 -0.16 0.191 -0.0075 -0.41 -0.4093 -0.9174 3023673 ChemDiv3_003729 CC(NC(=O)Nc1ncccn1)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J12 compound treatment 0.17 -0.0227 -0.65 0.168 -0.0305 -1.69 -1.6557 -0.9148 3118637 ChemDiv3_003730 CC1=CC(c2ccc(Cl)cc2)n3nc(NC(=O)CCCC(=O)O)nc3N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J13 compound treatment 0.204 0.0113 0.33 0.193 -0.0055 -0.3 0.0154 0.0345 1870817 ChemDiv3_003731 O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J14 compound treatment 0.184 -0.00869 -0.25 0.187 -0.0115 -0.64 -0.627 -0.9169 1613843 ChemDiv3_003732 CC1(C)CC2(CCCN(C2)C(=S)Nc3ccccc3)CCO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J15 compound treatment 0.184 -0.00869 -0.25 0.181 -0.0175 -0.97 -0.8617 -0.8616 1495361 ChemDiv3_003733 NC(=O)c1cc2C(=O)CCCc2n(c3ccccc3)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J16 compound treatment 0.186 -0.00669 -0.19 0.186 -0.0125 -0.69 -0.6253 -0.871 1259661 ChemDiv3_003734 CCCc1cc(NCCc2ccccc2)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J17 compound treatment 0.186 -0.00669 -0.19 0.193 -0.0055 -0.3 -0.3515 -0.9757 1705780 ChemDiv3_003735 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J18 compound treatment 0.182 -0.0107 -0.31 0.192 -0.0065 -0.36 -0.4721 -0.997 3023674 ChemDiv3_003736 CC[n+]1oc(cc1C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J19 compound treatment 0.186 -0.00669 -0.19 0.19 -0.0085 -0.47 -0.4688 -0.9224 3118638 ChemDiv3_003737 COc1ccc(OCCCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J20 compound treatment 0.218 0.0253 0.73 0.213 0.0145 0.8 1.0832 0.9989 3023675 ChemDiv3_003738 CCOc1cccc(OCC)c2c(C)[n+](C)c(C)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J21 compound treatment 0.193 3.12E-4 0.01 0.19 -0.0085 -0.47 -0.3262 -0.6934 1594999 ChemDiv3_003739 C=CCOc1ccc2c3CCCc3c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J22 compound treatment 0.182 -0.0107 -0.31 0.183 -0.0155 -0.86 -0.8242 -0.9045 3118639 ChemDiv3_003740 Cc1ccc(cc1)S(=O)(=O)N=C2NCN(CN2)C3CCN(Cc4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J23 mock treatment 0.184 -0.00869 -0.25 0.181 -0.0175 -0.97 -0.8617 -0.8616 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 J24 mock treatment 0.191 -0.00169 -0.05 0.184 -0.0145 -0.8 -0.6017 -0.7486 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K01 compound treatment 0.197 0.00431 0.12 0.189 -0.0095 -0.53 -0.2838 -0.5254 1440044 ChemDiv3_003741 Nc1cc(=O)nc(SCC(=O)Nc2ccc(Cl)cn2)n1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K02 compound treatment 0.208 0.0153 0.44 0.217 0.0185 1.02 1.0359 0.9293 1668322 ChemDiv3_003742 Cc1cc(C(=S)N2CCOCC2)c(C)n1c3cccc(C)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K03 compound treatment 0.204 0.0113 0.33 0.197 -0.0015 -0.08 0.1719 0.5108 3023676 ChemDiv3_003743 CCOc1ccc(cc1)N(C(C)C(=O)N(C)Cc2ccccc2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K04 compound treatment 0.199 0.00631 0.18 0.203 0.0045 0.25 0.3047 0.9881 1685444 ChemDiv3_003744 O=C(NCC1COc2ccccc2O1)c3cc4ccccc4o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K05 compound treatment 0.197 0.00431 0.12 0.193 -0.0055 -0.3 -0.1273 -0.3872 3118640 ChemDiv3_003745 CCOC(=O)N1CCN(CC1)C(=O)CN(c2cc(ccc2Cl)C(F)(F)F)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K06 compound treatment 0.187 -0.00569 -0.16 0.193 -0.0055 -0.3 -0.3311 -0.9579 3023677 ChemDiv3_003746 COc1cccc(NC(=O)CSc2nc(N)cc(=O)[nH]2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K07 compound treatment 0.188 -0.00469 -0.14 0.196 -0.0025 -0.14 -0.1933 -0.9999 3118641 ChemDiv3_003747 CN1C(=O)/C(=C/c2c(Sc3ccccc3)nc4ccc(C)cn4c2=O)/SC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K08 compound treatment 0.198 0.00531 0.15 0.192 -0.0065 -0.36 -0.146 -0.3736 3023678 ChemDiv3_003748 CC1CC2(CC(C)(C)C1)NN(C(=S)N2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K09 compound treatment 0.191 -0.00169 -0.05 0.188 -0.0105 -0.58 -0.4452 -0.7636 1788362 ChemDiv3_003749 O=C(Sc1ccccn1)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K10 compound treatment 0.196 0.00331 0.1 0.2 0.0015 0.08 0.1262 0.9976 3023679 ChemDiv3_003750 CCOC(=O)c1c(/N=C/C2C(=O)CCCC2=O)scc1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K11 compound treatment 0.165 -0.0277 -0.8 0.171 -0.0275 -1.52 -1.6402 -0.9546 3118642 ChemDiv3_003751 OC(=O)c1ccccc1C(=O)n2c(COc3ccc(Cl)cc3Cl)nc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K12 compound treatment 0.189 -0.00369 -0.11 0.198 -5.0E-4 -0.03 -0.0947 -0.8624 3023680 ChemDiv3_003752 Cc1nn(c(C)c1Sc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K13 compound treatment 0.189 -0.00369 -0.11 0.185 -0.0135 -0.75 -0.6033 -0.7997 1193366 ChemDiv3_003753 CCc1ccc(Oc2coc3cc(OC(C)C(=O)OCC(C)C)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K14 compound treatment 0.193 3.12E-4 0.01 0.2 0.0015 0.08 0.0651 0.7793 3118643 ChemDiv3_003754 NNC(=O)CSc1nc(nc2CCCCc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K15 compound treatment 0.189 -0.00369 -0.11 0.188 -0.0105 -0.58 -0.486 -0.8228 3023681 ChemDiv3_003755 O=c1[nH]c(SC/C=C/c2ccccc2)nc3sc4CCCc4c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K16 compound treatment 0.232 0.0393 1.13 0.211 0.0125 0.69 1.2903 0.972 3118644 ChemDiv3_003756 COc1ccccc1OCCSc2nc(c([nH]2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K17 compound treatment 0.186 -0.00669 -0.19 0.185 -0.0135 -0.75 -0.6645 -0.8614 3023682 ChemDiv3_003757 CC1(C)C(OC(=O)C2(CCCCC2)C1=O)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K18 compound treatment 0.201 0.00831 0.24 0.219 0.0205 1.13 0.9715 0.838 3118645 ChemDiv3_003758 COC(=O)C1=C(C)N/C(=C/c2ccccc2OC)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K19 compound treatment 0.178 -0.0147 -0.42 0.18 -0.0185 -1.02 -1.0231 -0.9237 3118646 ChemDiv3_003759 Cc1cc2ncn(C(=O)CCCOc3ccccc3)c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K20 compound treatment 0.208 0.0153 0.44 0.198 -5.0E-4 -0.03 0.2925 0.6615 1319748 ChemDiv3_003760 COc1ccc(CCCc2nnc(S)o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K21 compound treatment 0.185 -0.00769 -0.22 0.187 -0.0115 -0.64 -0.6066 -0.9003 3118647 ChemDiv3_003761 COc1ccc(CC(=O)N2N=C(CC2(O)C(C)(C)C)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K22 compound treatment 0.205 0.0123 0.35 0.203 0.0045 0.25 0.427 0.985 1425470 ChemDiv3_003762 CC(=O)Nc1ccc(Nc2c3CCCCc3c(C#N)c4nc5ccccc5n24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K23 mock treatment 0.183 -0.00969 -0.28 0.191 -0.0075 -0.41 -0.4909 -0.9814 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 K24 mock treatment 0.195 0.00231 0.07 0.195 -0.0035 -0.19 -0.0898 -0.4385 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L01 compound treatment 0.226 0.0333 0.96 0.226 0.0275 1.52 1.7548 0.9754 3118648 ChemDiv3_003763 CCOc1ccc(N/C=C/C2=[O+]C(C)(C)C(C)(C)O2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L02 compound treatment 0.11 -0.0827 -2.38 0.114 -0.0845 -4.68 -4.9912 -0.9511 1148259 ChemDiv3_003764 CCOC(=O)c1cnc2ccc(C)cc2c1Nc3ccc(cc3)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L03 compound treatment 0.204 0.0113 0.33 0.21 0.0115 0.64 0.6805 0.9518 1668601 ChemDiv3_003765 CCOc1ccc(cc1)N2C(=O)c3ccccc3NC2(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L04 compound treatment 0.202 0.00931 0.27 0.198 -5.0E-4 -0.03 0.1702 0.6309 1871007 ChemDiv3_003766 CC1CC(C)(C)N(C(=O)CSc2nc(C)cc(C)n2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L05 compound treatment 0.215 0.0223 0.64 0.217 0.0185 1.02 1.1785 0.9749 3118649 ChemDiv3_003767 Cc1ccc(cc1)N2C(=O)C(/C=N/Cc3ccc(cc3)C(=O)O)C(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L06 compound treatment 0.191 -0.00169 -0.05 0.193 -0.0055 -0.3 -0.2496 -0.8098 1409959 ChemDiv3_003768 CCOc1nc(NC(C)(C)CO)nc(OCC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L07 compound treatment 0.216 0.0233 0.67 0.217 0.0185 1.02 1.1989 0.9792 3023683 ChemDiv3_003769 O=c1c(cc2[nH]c3ccccc3c2n1c4ccccc4)[n+]5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L08 compound treatment 0.188 -0.00469 -0.14 0.195 -0.0035 -0.19 -0.2325 -0.9845 1287509 ChemDiv3_003770 CCCn1c2CCCc2c(=N)c3CCCc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L09 compound treatment 0.202 0.00931 0.27 0.207 0.0085 0.47 0.5223 0.9646 3118791 ChemDiv3_003771 Cc1ccc(/N=C/2\NC(=O)\C(=C/c3ccc4n(C)c(=O)n(C)c4c3)\S2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L10 compound treatment 0.187 -0.00569 -0.16 0.189 -0.0095 -0.53 -0.4876 -0.8856 3023684 ChemDiv3_003772 CCOC(=O)c1sc(nc1C)N2N=C(C)/C(=C\c3ccco3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L11 compound treatment 0.216 0.0233 0.67 0.203 0.0045 0.25 0.6512 0.9087 1686077 ChemDiv3_003773 CCOc1cc(ccc1OCc2ccccc2F)C(=S)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L12 compound treatment 0.191 -0.00169 -0.05 0.192 -0.0065 -0.36 -0.2887 -0.7955 3023685 ChemDiv3_003774 O=C(Nc1nc2nc(cc(c3ccccc3)n2n1)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L13 compound treatment 0.197 0.00431 0.12 0.209 0.0105 0.58 0.4987 0.8394 3118792 ChemDiv3_003775 COc1cc(NC=C2C(=O)c3ccccc3C2=O)cc(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L14 compound treatment 0.183 -0.00969 -0.28 0.19 -0.0085 -0.47 -0.53 -0.969 3118793 ChemDiv3_003776 COc1ccc(/C=C/C(=O)NCC2(CCOCC2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L15 compound treatment 0.198 0.00531 0.15 0.198 -5.0E-4 -0.03 0.0887 0.5701 3023686 ChemDiv3_003777 COc1ccc(cc1)n2c3CC(C)(C)CC(=O)c3cc(C(=O)N)c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L16 compound treatment 0.192 -6.88E-4 -0.02 0.186 -0.0125 -0.69 -0.5031 -0.7271 1339113 ChemDiv3_003778 CCCc1cc(n2cnc3ccccc23)n4c5ccccc5nc4c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L17 compound treatment 0.201 0.00831 0.24 0.197 -0.0015 -0.08 0.1107 0.4367 1197106 ChemDiv3_003779 COc1cc2nc(COc3ccccc3)oc(=O)c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L18 compound treatment 0.195 0.00231 0.07 0.19 -0.0085 -0.47 -0.2854 -0.6009 1224201 ChemDiv3_003780 CC1CN(CC(C)O1)C(=S)SCC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L19 compound treatment 0.2 0.00731 0.21 0.201 0.0025 0.14 0.2468 0.9791 3023687 ChemDiv3_003781 CCCc1nnc2c3c4CCCCc4sc3ncn12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L20 compound treatment 0.134 -0.0587 -1.69 0.175 -0.0235 -1.3 -2.1155 -0.9916 3118794 ChemDiv3_003782 CCOc1ccc/c(=N\C2CCCCC2)/c3c(C)n(C)c(C)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L21 compound treatment 0.186 -0.00669 -0.19 0.21 0.0115 0.64 0.3136 0.4717 1403487 ChemDiv3_003783 COC(=O)Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L22 compound treatment 0.176 -0.0167 -0.48 0.184 -0.0145 -0.8 -0.9074 -0.9701 3118795 ChemDiv3_003784 NC(=NS(=O)(=O)c1ccc(NC(=O)c2ccco2)cc1)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L23 mock treatment 0.193 3.12E-4 0.01 0.199 5.0E-4 0.03 0.0259 0.8913 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 L24 mock treatment 0.193 3.12E-4 0.01 0.203 0.0045 0.25 0.1824 0.7322 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M01 compound treatment 0.2 0.00731 0.21 0.198 -5.0E-4 -0.03 0.1295 0.6091 1167509 ChemDiv3_003785 CCCc1nc(NCc2ccccc2)c(C#N)c3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M02 compound treatment 0.204 0.0113 0.33 0.212 0.0135 0.75 0.7587 0.9309 3023688 ChemDiv3_003786 CC(=O)NS(=O)(=O)c1ccc(cc1)c2ccc(/C=C\3/C(=O)NN(C3=O)c4cccc(Cl)c4)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M03 compound treatment 0.231 0.0383 1.1 0.23 0.0315 1.74 2.0132 0.9758 3118796 ChemDiv3_003787 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)NCc2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M04 compound treatment 0.196 0.00331 0.1 0.202 0.0035 0.19 0.2044 0.9469 1306758 ChemDiv3_003788 CC(NC(=O)COc1ccccc1)C2COc3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M05 compound treatment 0.188 -0.00469 -0.14 0.192 -0.0065 -0.36 -0.3498 -0.9106 1714591 ChemDiv3_003789 COc1ccccc1N(CC(=O)NCc2ccco2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M06 compound treatment 0.218 0.0253 0.73 0.222 0.0235 1.3 1.4353 0.9627 1642367 ChemDiv3_003790 Cc1ccc(cc1)N2CCN(C2c3ccncc3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M07 compound treatment 0.199 0.00631 0.18 0.2 0.0015 0.08 0.1873 0.9368 3118797 ChemDiv3_003791 C=CCNc1nc2ccccn2c(=O)c1/C=C/3\SC(=S)N(Cc4ccc5OCOc5c4)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M08 compound treatment 0.196 0.00331 0.1 0.197 -0.0015 -0.08 0.0088 0.0698 1732117 ChemDiv3_003792 CCC(=O)NC(=S)Nc1cc(ccc1OC)c2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M09 compound treatment 0.185 -0.00769 -0.22 0.18 -0.0185 -1.02 -0.8805 -0.8407 1788364 ChemDiv3_003793 Cc1nnc(SC(=O)N2c3ccccc3Sc4ccccc24)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M10 compound treatment 0.195 0.00231 0.07 0.195 -0.0035 -0.19 -0.0898 -0.4385 3118798 ChemDiv3_003794 CCOC(=O)c1c(C)c(C)sc1/N=C/C2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M11 compound treatment 0.192 -6.88E-4 -0.02 0.195 -0.0035 -0.19 -0.1509 -0.7754 1693706 ChemDiv3_003795 OC(=O)c1cccc(c1)N2C(SCC2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M12 compound treatment 0.154 -0.0387 -1.12 0.166 -0.0325 -1.8 -2.06 -0.9736 3118799 ChemDiv3_003796 COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M13 compound treatment 0.162 -0.0307 -0.88 0.142 -0.0565 -3.13 -2.8359 -0.8729 1234541 ChemDiv3_003797 CC1CCc2[nH]c3ccc(cc3c2C1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M14 compound treatment 0.2 0.00731 0.21 0.197 -0.0015 -0.08 0.0903 0.3989 1255457 ChemDiv3_003798 CN(C(=O)Oc1cccc2cccnc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M15 compound treatment 0.196 0.00331 0.1 0.194 -0.0045 -0.25 -0.1085 -0.4071 3023739 ChemDiv3_003799 CCOC(=O)c1c(C)c(C)sc1N2C(=O)C3ON(C(C3C2=O)c4ccccc4)c5ccccc5C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M16 compound treatment 0.192 -6.88E-4 -0.02 0.19 -0.0085 -0.47 -0.3466 -0.7362 3023740 ChemDiv3_003800 CN1C(=O)N(C)C(=O)C(=Cc2cn(Cc3noc(n3)c4ccc(C)cc4)c5ccccc25)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M17 compound treatment 0.24 0.0473 1.36 0.238 0.0395 2.19 2.5097 0.9742 3023741 ChemDiv3_003801 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3cc(nc4ccccc34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M18 compound treatment 0.023 -0.17 -4.89 0.217 0.0185 1.02 -2.7345 -0.5473 3023742 ChemDiv3_003802 COC(=O)C1=C(C)N/C(=C/c2cccs2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M19 compound treatment 0.186 -0.00669 -0.19 0.188 -0.0105 -0.58 -0.5471 -0.8938 3023743 ChemDiv3_003803 CC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M20 compound treatment 0.231 0.0383 1.1 0.242 0.0435 2.41 2.4827 0.9376 3118800 ChemDiv3_003804 Sc1nnc(COc2ccc3CCCCc3c2)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M21 compound treatment 0.178 -0.0147 -0.42 0.178 -0.0205 -1.13 -1.1014 -0.9097 3118801 ChemDiv3_003805 COc1ccc(cc1)C2=NN(C(=O)c3ccccc3O)C(O)(C2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M22 compound treatment 0.193 3.12E-4 0.01 0.195 -0.0035 -0.19 -0.1306 -0.6735 1363934 ChemDiv3_003806 Cc1nccn1c2c3CCCCc3c(C#N)c4nc5ccccc5n24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M23 mock treatment 0.184 -0.00869 -0.25 0.203 0.0045 0.25 -0.001 -0.0028 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 M24 mock treatment 0.195 0.00231 0.07 0.208 0.0095 0.53 0.4188 0.7904 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N01 compound treatment 0.197 0.00431 0.12 0.205 0.0065 0.36 0.3422 0.8993 3023744 ChemDiv3_003807 CCOC(=O)c1c(NC(=O)C)no[n+]1[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N02 compound treatment 0.199 0.00631 0.18 0.198 -5.0E-4 -0.03 0.1091 0.5928 1330639 ChemDiv3_003808 CC(C)OC(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N03 compound treatment 0.189 -0.00369 -0.11 0.203 0.0045 0.25 0.1009 0.3727 3118802 ChemDiv3_003809 NC(=O)COc1ccc(/C=c\2/sc3nc4ccccc4n3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N04 compound treatment 0.206 0.0133 0.38 0.198 -5.0E-4 -0.03 0.2518 0.6544 3023745 ChemDiv3_003810 Cc1c(oc2ccc3c(C)cc(=O)oc3c12)/C(=N/O)/c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N05 compound treatment 0.183 -0.00969 -0.28 0.196 -0.0025 -0.14 -0.2952 -0.9475 3118803 ChemDiv3_003811 CCn1c(=N)n(CCOc2ccc(C)cc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N06 compound treatment 0.201 0.00831 0.24 0.203 0.0045 0.25 0.3455 0.9998 3118804 ChemDiv3_003812 Cc1[nH]nc2OC(=C(C#N)C(c12)c3cc(COc4ccccc4Cl)c(C)cc3C)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N07 compound treatment 0.202 0.00931 0.27 0.197 -0.0015 -0.08 0.1311 0.4667 1788734 ChemDiv3_003813 Clc1ccc2[nH]c3C(CCCc3c2c1)C(=O)N4CCN(CC4)C(=O)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N08 compound treatment 0.153 -0.0397 -1.14 0.158 -0.0405 -2.24 -2.3934 -0.9513 1583570 ChemDiv3_003814 CCCCN1CCc2c1nc3ccc(Br)cc3c2N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N09 compound treatment 0.218 0.0253 0.73 0.213 0.0145 0.8 1.0832 0.9989 3118805 ChemDiv3_003815 CCOC(=O)Cn1cc(/C=C/2\C(=O)NC(=O)N(C2=O)c3ccc(F)cc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N10 compound treatment 0.203 0.0103 0.3 0.211 0.0125 0.69 0.6992 0.9288 3023746 ChemDiv3_003816 CC1SC(=S)N(C1=O)c2ccc(cc2)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N11 compound treatment 0.196 0.00331 0.1 0.197 -0.0015 -0.08 0.0088 0.0698 3023747 ChemDiv3_003817 S=C(N1CCCC1)c2c[nH]c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N12 compound treatment 0.188 -0.00469 -0.14 0.19 -0.0085 -0.47 -0.4281 -0.8749 3118806 ChemDiv3_003818 C1N2CN3CN1CC(C2)(C3)/N=C\c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N13 compound treatment 0.205 0.0123 0.35 0.207 0.0085 0.47 0.5835 0.9904 3118807 ChemDiv3_003819 COc1cc(N/C(=C\2/C(=NN(C2=O)c3nc4ccccc4s3)C)/C)cc(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N14 compound treatment 0.188 -0.00469 -0.14 0.187 -0.0115 -0.64 -0.5455 -0.8386 1134380 ChemDiv3_003820 CCCCN(C)c1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N15 compound treatment 0.201 0.00831 0.24 0.196 -0.0025 -0.14 0.0716 0.2588 3118808 ChemDiv3_003821 Cc1ccc(cc1)n2c3CCCC(=O)c3cc(C(=O)NC4CCSC4=O)c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N16 compound treatment 0.18 -0.0127 -0.37 0.192 -0.0065 -0.36 -0.5129 -1.0 1534750 ChemDiv3_003822 CCN(CC)CCNc1c2CCCCc2c(C#N)c3nc4ccccc4n13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N17 compound treatment 0.188 -0.00469 -0.14 0.194 -0.0045 -0.25 -0.2716 -0.9587 1570102 ChemDiv3_003823 COc1ccc(CC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N18 compound treatment 0.187 -0.00569 -0.16 0.184 -0.0145 -0.8 -0.6832 -0.8343 3118809 ChemDiv3_003824 CCc1nnc(NC(=O)c2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4C3=O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N19 compound treatment 0.199 0.00631 0.18 0.207 0.0085 0.47 0.4612 0.9146 1492524 ChemDiv3_003825 O=c1oc(nc2sc3CCCCc3c12)c4cc5ccccc5o4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N20 compound treatment 0.183 -0.00969 -0.28 0.194 -0.0045 -0.25 -0.3735 -0.9984 3118810 ChemDiv3_003826 CC(CCC(=O)O)C1CC[C@H]2C3CCC4CC(=O)CCC4(C)[C@H]3CC(=O)C12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N21 compound treatment 0.195 0.00231 0.07 0.198 -5.0E-4 -0.03 0.0276 0.382 1224438 ChemDiv3_003827 CC(C)COC(=O)C(C)Oc1ccc2c3CCCc3c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N22 compound treatment 0.191 -0.00169 -0.05 0.19 -0.0085 -0.47 -0.3669 -0.7761 3118945 ChemDiv3_003828 CCCCS(=O)(=O)N=C1NCN(Cc2ccco2)CN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N23 mock treatment 0.193 3.12E-4 0.01 0.208 0.0095 0.53 0.378 0.7191 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 N24 mock treatment 0.193 3.12E-4 0.01 0.194 -0.0045 -0.25 -0.1697 -0.6811 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O01 compound treatment 0.201 0.00831 0.24 0.22 0.0215 1.19 1.0106 0.8328 1741234 ChemDiv3_003829 CCCc1nc(NC2CCCCC2)c(C#N)c3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O02 compound treatment 0.205 0.0123 0.35 0.2 0.0015 0.08 0.3096 0.8496 3118946 ChemDiv3_003830 Cc1c(/C=N/c2cccc(NC(=O)c3ccccc3)c2)c(O)n4c5ccccc5nc4c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O03 compound treatment 0.196 0.00331 0.1 0.201 0.0025 0.14 0.1653 0.9836 3023748 ChemDiv3_003831 COc1ccccc1N(CC(=O)N(C)Cc2ccccc2)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O04 compound treatment 0.198 0.00531 0.15 0.206 0.0075 0.41 0.4017 0.9082 3118947 ChemDiv3_003832 COc1ccccc1CC(=O)NCC2OCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O05 compound treatment 0.197 0.00431 0.12 0.201 0.0025 0.14 0.1857 0.9986 1275170 ChemDiv3_003833 CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCC(C)CC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O06 compound treatment 0.17 -0.0227 -0.65 0.172 -0.0265 -1.47 -1.4992 -0.9338 3023749 ChemDiv3_003834 Brc1ccc(cc1)C2=CC(=O)C=CC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O07 compound treatment 0.191 -0.00169 -0.05 0.191 -0.0075 -0.41 -0.3278 -0.7846 1119910 ChemDiv3_003835 COc1ccc2c(C)c(CC(C)O)c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O08 compound treatment 0.198 0.00531 0.15 0.206 0.0075 0.41 0.4017 0.9082 3118948 ChemDiv3_003836 CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc3CCCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O09 compound treatment 0.198 0.00531 0.15 0.184 -0.0145 -0.8 -0.459 -0.562 1870831 ChemDiv3_003837 CCOC(=O)Oc1ccc2N(C(=O)OCC)C(C)(C)C=C(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O10 compound treatment 0.198 0.00531 0.15 0.207 0.0085 0.47 0.4408 0.8913 3118949 ChemDiv3_003838 CCOC(=O)c1cc(CC)sc1/N=C/C2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O11 compound treatment 0.172 -0.0207 -0.6 0.183 -0.0155 -0.86 -1.028 -0.9842 1259659 ChemDiv3_003839 Cc1ccc2nc(C)cc(NC3CCCCC3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O12 compound treatment 0.199 0.00631 0.18 0.2 0.0015 0.08 0.1873 0.9368 1450973 ChemDiv3_003840 CCOc1ccccc1N2C(=O)CC(N(O)c3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O13 compound treatment 0.194 0.00131 0.04 0.202 0.0035 0.19 0.1637 0.8296 1696898 ChemDiv3_003841 COC(=O)c1ccc2nc(C)cc(O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O14 compound treatment 0.197 0.00431 0.12 0.194 -0.0045 -0.25 -0.0882 -0.3168 1458066 ChemDiv3_003842 CCN(CC)C(=O)Oc1ccnc2cc(Cl)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O15 compound treatment 0.172 -0.0207 -0.6 0.173 -0.0255 -1.41 -1.4193 -0.9266 1562065 ChemDiv3_003843 CCOC(=O)C1=C(Nc2nnnn2C1c3ccc(Br)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O16 compound treatment 0.195 0.00231 0.07 0.204 0.0055 0.3 0.2623 0.842 3023750 ChemDiv3_003844 CNC(=O)CN1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O17 compound treatment 0.169 -0.0237 -0.68 0.174 -0.0245 -1.36 -1.4413 -0.9496 3118950 ChemDiv3_003845 COC(=O)C(CC(C)C)NC(=O)c1cc(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O18 compound treatment 0.188 -0.00469 -0.14 0.186 -0.0125 -0.69 -0.5846 -0.8296 1303884 ChemDiv3_003846 Nc1ncn(n1)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O19 compound treatment 0.193 3.12E-4 0.01 0.188 -0.0105 -0.58 -0.4044 -0.6961 3118951 ChemDiv3_003847 OC1(C2CCCCC2=NN1C(=O)c3ccccc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O20 compound treatment 0.196 0.00331 0.1 0.204 0.0055 0.3 0.2827 0.8864 1381604 ChemDiv3_003848 Cc1cc(N2CCCC2)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O21 compound treatment 0.216 0.0233 0.67 0.241 0.0425 2.35 2.1379 0.8742 3118952 ChemDiv3_003849 OC1(CC(=NN1C(=O)C2CC2)c3ccc(Cl)cc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O22 compound treatment 0.2 0.00731 0.21 0.202 0.0035 0.19 0.286 0.9991 1172393 ChemDiv3_003850 COc1ccc(CN2CCN(CC2)c3ncnc4scc(c5ccc(Cl)cc5)c34)cc1F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O23 mock treatment 0.185 -0.00769 -0.22 0.188 -0.0105 -0.58 -0.5675 -0.9127 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 O24 mock treatment 0.193 3.12E-4 0.01 0.203 0.0045 0.25 0.1824 0.7322 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P01 compound treatment 0.243 0.0503 1.45 0.247 0.0485 2.68 2.9229 0.9583 1604660 ChemDiv3_003851 CCC(Sc1nnnn1c2ccccc2)C(=O)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P02 compound treatment 0.155 -0.0377 -1.09 0.158 -0.0405 -2.24 -2.3526 -0.9447 3118953 ChemDiv3_003852 FC(F)(F)c1cccc(/N=C/2\NC(=N)c3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P03 compound treatment 0.208 0.0153 0.44 0.203 0.0045 0.25 0.4881 0.9633 1143801 ChemDiv3_003853 OC1(CC(=O)c2ccc(Br)cc2)C(=O)N(Cc3ccccc3)c4ccccc41 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P04 compound treatment 0.198 0.00531 0.15 0.196 -0.0025 -0.14 0.0105 0.0507 1397253 ChemDiv3_003854 COc1ccc(cc1)C(=O)NCc2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P05 compound treatment 0.211 0.0183 0.53 0.213 0.0145 0.8 0.9405 0.9794 3118954 ChemDiv3_003855 CCOC(=O)N1CCN(CC1)C(=O)CN(Cc2cccc(C)c2)S(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P06 compound treatment 0.203 0.0103 0.3 0.203 0.0045 0.25 0.3862 0.9961 1737242 ChemDiv3_003856 CC1(C)Cc2nc3sc4c(NN)ncnc4c3cc2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P07 compound treatment 0.199 0.00631 0.18 0.204 0.0055 0.3 0.3438 0.9698 3118955 ChemDiv3_003857 CS(=O)(=O)N(Cc1ccccc1)c2ccc(cc2)C(=O)NCCSc3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P08 compound treatment 0.161 -0.0317 -0.91 0.162 -0.0365 -2.02 -2.0738 -0.9357 1681828 ChemDiv3_003858 CCOc1ccc(cc1)N2CCc3c2nc4ccc(Br)cc4c3N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P09 compound treatment 0.226 0.0333 0.96 0.231 0.0325 1.8 1.9505 0.9568 3023751 ChemDiv3_003859 Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1c3ccc(I)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P10 compound treatment 0.241 0.0483 1.39 0.25 0.0515 2.85 2.9995 0.9458 3023752 ChemDiv3_003860 Clc1ccc(cc1)c2nc3cccc4cccc([nH]2)c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P11 compound treatment 0.262 0.0693 2.0 0.272 0.0735 4.07 4.2882 0.9464 1334154 ChemDiv3_003861 Clc1ccc(Cn2cc(C(=S)N3CCCC3)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P12 compound treatment 0.19 -0.00269 -0.08 0.188 -0.0105 -0.58 -0.4656 -0.7944 1027643 ChemDiv3_003862 OC(=O)CSC(=S)N1CCOCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P13 compound treatment 0.196 0.00331 0.1 0.204 0.0055 0.3 0.2827 0.8864 3118956 ChemDiv3_003863 O=C1CC(CC(=O)C1=CNCCN2CCNCC2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P14 compound treatment 0.192 -6.88E-4 -0.02 0.194 -0.0045 -0.25 -0.1901 -0.761 1538427 ChemDiv3_003864 CC1(C)Cc2nc3sc4c(NCC5CCCO5)ncnc4c3cc2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P15 compound treatment 0.199 0.00631 0.18 0.211 0.0125 0.69 0.6177 0.8637 1219327 ChemDiv3_003865 O=C(Nc1ccccc1)c2cc3C(=O)CCCc3n(c4ccccc4)c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P16 compound treatment 0.198 0.00531 0.15 0.194 -0.0045 -0.25 -0.0678 -0.2319 1621677 ChemDiv3_003866 Cc1ccc(OCCN2CCN(CC2)c3ncnc4scc(c5ccccc5)c34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P17 compound treatment 0.211 0.0183 0.53 0.217 0.0185 1.02 1.097 0.9525 3118957 ChemDiv3_003867 O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)/C(=O)N1C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P18 compound treatment 0.2 0.00731 0.21 0.192 -0.0065 -0.36 -0.1053 -0.2525 3023753 ChemDiv3_003868 CCc1nnc(NC(=O)C(C)N2C(=O)C3C4CC(C=C4)C3C2=O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P19 compound treatment 0.206 0.0133 0.38 0.211 0.0125 0.69 0.7604 0.9614 3118958 ChemDiv3_003869 CCC(C)OC(=O)CSc1ncnc2sc3CC(C)CCc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P20 compound treatment 0.197 0.00431 0.12 0.198 -5.0E-4 -0.03 0.0683 0.5366 3023754 ChemDiv3_003870 Cc1cc2NC(=CC(=Nc2cc1C)c3cccs3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P21 compound treatment 0.202 0.00931 0.27 0.197 -0.0015 -0.08 0.1311 0.4667 1262711 ChemDiv3_003871 CCC(C)OC(=O)C(C)Oc1ccc2c3CCCc3c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P22 compound treatment 0.197 0.00431 0.12 0.197 -0.0015 -0.08 0.0292 0.1954 1606981 ChemDiv3_003872 OC1(CC(=O)c2ccccc2)C(=O)N(CC=C)c3ccccc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P23 mock treatment 0.194 0.00131 0.04 0.207 0.0085 0.47 0.3593 0.7615 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2011 P24 mock treatment 0.199 0.00631 0.18 0.226 0.0275 1.52 1.2046 0.7861 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A01 compound treatment 0.251 0.0575 1.66 0.198 0.031 1.72 2.3861 0.9998 3118959 ChemDiv3_003873 COC(=O)C(CC(C)C)N1C=C(C(C(=C1)C(=O)OC)c2ccc(Br)cc2)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A02 compound treatment 0.213 0.0195 0.56 0.185 0.018 1.0 1.1031 0.9631 3023755 ChemDiv3_003874 CN(C)c1ccc(cc1)n2cccc2C=C3C(=O)N(C)C(=S)N(C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A03 compound treatment 0.214 0.0205 0.59 0.196 0.029 1.61 1.5538 0.9077 1344150 ChemDiv3_003875 CSc1nnc-2c(OC(C)Nc3ccccc32)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A04 compound treatment 0.175 -0.0185 -0.53 0.176 0.00904 0.5 -0.0235 -0.0322 3118960 ChemDiv3_003876 O=C(CSc1nnc(COc2ccccc2)o1)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A05 compound treatment 0.23 0.0365 1.05 0.193 0.026 1.44 1.7625 0.9881 3023867 ChemDiv3_003877 CCc1ccc2NC(=O)/C(=C/3\SC(=N)NC3=O)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A06 compound treatment 0.165 -0.0285 -0.82 0.123 -0.044 -2.43 -2.3009 -0.8962 1867181 ChemDiv3_003878 CCOC(=O)c1c(C)n(Cc2ccccc2)c3ccc(OCC(O)CNC(C)(C)C)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A07 compound treatment 0.195 0.0015 0.04 0.17 0.00304 0.17 0.1493 0.861 3118961 ChemDiv3_003879 CCc1ccc(/C=N/n2c(C)nnc2n3nc(C)cc3C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A08 compound treatment 0.235 0.0415 1.2 0.196 0.029 1.61 1.9818 0.9894 1292139 ChemDiv3_003880 O=C(N1c2ccccc2Sc3ccccc13)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A09 compound treatment 0.206 0.0125 0.36 0.187 0.02 1.11 1.0386 0.891 3119097 ChemDiv3_003881 CN1C(=O)/C(=C/2\S\C(=N/c3ccc(F)cc3)\NC2=O)/c4cc(Br)cc(C)c14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A10 compound treatment 0.202 0.0085 0.24 0.17 0.00304 0.17 0.292 0.983 3023868 ChemDiv3_003882 CCCn1c(C)cc(C)c(C#N)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A11 compound treatment 0.204 0.0105 0.3 0.18 0.013 0.72 0.724 0.9256 3023869 ChemDiv3_003883 CC(Cc1ccccc1)[n+]2[cH-]/c(=N\C(=O)N)/on2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A12 compound treatment 0.209 0.0155 0.45 0.168 0.00104 0.06 0.3564 0.7913 1249817 ChemDiv3_003884 COc1cccc(CN2CCN(CC2)C(=O)c3cccs3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A13 compound treatment 0.202 0.0085 0.24 0.181 0.014 0.78 0.7224 0.8871 3119098 ChemDiv3_003885 Cc1ccc(Nc2nnc(c3ccc(C)c(c3)S(=O)(=O)NCC4CCCO4)c5ccccc25)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A14 compound treatment 0.162 -0.0315 -0.91 0.129 -0.038 -2.1 -2.1273 -0.9296 3023870 ChemDiv3_003886 C(Cc1c[nH]c2ccccc12)NCc3cccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A15 compound treatment 0.194 5.0E-4 0.01 0.166 -9.64E-4 -0.05 -0.0275 -0.4983 1549146 ChemDiv3_003887 Clc1ccc(SCC(=O)Nc2ccc(cc2)c3nc4ncccc4o3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A16 compound treatment 0.171 -0.0225 -0.65 0.176 0.00904 0.5 -0.1051 -0.1283 3023871 ChemDiv3_003888 CCCN(CCC)C1=C(N(CC(=O)N)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A17 compound treatment 0.187 -0.0065 -0.19 0.163 -0.00396 -0.22 -0.2876 -0.9969 1118860 ChemDiv3_003889 CCN(CC)CCC(=O)N1N=C(CC1c2ccc(OC)cc2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A18 compound treatment 0.194 5.0E-4 0.01 0.165 -0.00196 -0.11 -0.0667 -0.608 1173412 ChemDiv3_003890 Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NCc4ccccc4)ccc3c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A19 compound treatment 0.192 -0.0015 -0.04 0.172 0.00504 0.28 0.1664 0.5903 1387978 ChemDiv3_003891 CN(C)C1CS(=O)(=O)CC1N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A20 compound treatment 0.195 0.0015 0.04 0.197 0.03 1.66 1.2057 0.7253 1867723 ChemDiv3_003892 COc1ccccc1COc2ccc3c4CCCCCc4c(=O)oc3c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A21 compound treatment 0.198 0.0045 0.13 0.166 -9.64E-4 -0.05 0.054 0.3849 1361724 ChemDiv3_003893 O=C(NCc1ccccc1)NC2CCS(=O)(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A22 compound treatment 0.232 0.0385 1.11 0.223 0.056 3.1 2.977 0.904 1233165 ChemDiv3_003894 Cc1oc(cc1COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A23 mock treatment 0.191 -0.0025 -0.07 0.163 -0.00396 -0.22 -0.2061 -0.8925 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 A24 mock treatment 0.217 0.0235 0.68 0.215 0.048 2.66 2.3583 0.8598 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B01 compound treatment 0.249 0.0555 1.6 0.206 0.039 2.16 2.6584 0.9891 3119099 ChemDiv3_003895 CN(/N=C/c1ccccc1)C2=NS(=O)(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B02 compound treatment 0.236 0.0425 1.22 0.209 0.042 2.33 2.5108 0.9551 3119100 ChemDiv3_003896 COC(=O)C1=C(C)N/C(=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B03 compound treatment 0.192 -0.0015 -0.04 0.148 -0.019 -1.05 -0.7725 -0.7356 3023872 ChemDiv3_003897 COc1cccc(C=C2C(=O)c3ccccc3C2=O)c1OC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B04 compound treatment 0.208 0.0145 0.42 0.155 -0.012 -0.66 -0.1726 -0.2204 3023873 ChemDiv3_003898 Cc1ccc(cc1)c2c[n+]([O-])c3CCCc3[n+]2[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B05 compound treatment 0.194 5.0E-4 0.01 0.156 -0.011 -0.61 -0.4188 -0.6901 3119101 ChemDiv3_003899 O=c1[nH]c2ccccc2n1CCCSc3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B06 compound treatment 0.205 0.0115 0.33 0.161 -0.00596 -0.33 0.001 0.0022 1401658 ChemDiv3_003900 CCOC(=O)c1c(oc2ccc(OCC(=O)OC)cc12)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B07 compound treatment 0.196 0.0025 0.07 0.167 3.57E-5 0.0 0.0523 0.7262 1210771 ChemDiv3_003901 CC(C)Cn1c(=O)c2cc3c(=O)n(CC(C)C)c(=O)c3c(C(=O)c4ccc(Cl)cc4)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B08 compound treatment 0.24 0.0465 1.34 0.206 0.039 2.16 2.4749 0.9737 1511593 ChemDiv3_003902 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3ccc(cc3)C(C)(C)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B09 compound treatment 0.198 0.0045 0.13 0.165 -0.00196 -0.11 0.0149 0.0878 1487762 ChemDiv3_003903 O=S(=O)(NCCC1(CC2CC3CC(C2)C1)C3)c4cccc5nsnc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B10 compound treatment 0.289 0.0955 2.75 0.253 0.086 4.76 5.3124 0.9661 3023874 ChemDiv3_003904 COc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)cc(OC)c1OCCOc4ccc(C)c(C)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B11 compound treatment 0.196 0.0025 0.07 0.171 0.00404 0.22 0.2088 0.8901 3119102 ChemDiv3_003905 CN(C)/C=N/c1c(C#N)cnn1c2ncnc3sc4CCCc4c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B12 compound treatment 0.174 -0.0195 -0.56 0.14 -0.027 -1.49 -1.4524 -0.911 3023875 ChemDiv3_003906 COc1ccc2N3C(=NC(=O)C(Cc4ccccc4)C3=O)Sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B13 compound treatment 0.205 0.0115 0.33 0.172 0.00504 0.28 0.4314 0.9963 1072961 ChemDiv3_003907 O=c1n(Cc2ccccc2)nc(c3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B14 compound treatment 0.253 0.0595 1.71 0.21 0.043 2.38 2.8964 0.987 1739914 ChemDiv3_003908 Clc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2NCCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B15 compound treatment 0.179 -0.0145 -0.42 0.15 -0.017 -0.94 -0.9592 -0.9336 3023876 ChemDiv3_003909 C(Sc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B16 compound treatment 0.227 0.0335 0.97 0.219 0.052 2.88 2.7186 0.8952 1325550 ChemDiv3_003910 NC1=C(C#N)C(c2sc3ccccc3c2O1)c4ccccc4OC(=O)c5ccccc5Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B17 compound treatment 0.222 0.0285 0.82 0.171 0.00404 0.22 0.7387 0.8678 3023877 ChemDiv3_003911 CC(C)OC(=O)C1=c2s/c(=C\c3cccnc3)/c(=O)n2C(=C(C#N)C1c4cccnc4)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B18 compound treatment 0.195 0.0015 0.04 0.162 -0.00496 -0.27 -0.1637 -0.5886 3119103 ChemDiv3_003912 COc1ccc(CN2C(=O)CC(Cc3ccc(C)cc3)C2=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B19 compound treatment 0.195 0.0015 0.04 0.153 -0.014 -0.77 -0.5158 -0.6665 1408601 ChemDiv3_003913 COc1ccc(CCNc2ncnc3sc4CCCCc4c23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B20 compound treatment 0.192 -0.0015 -0.04 0.153 -0.014 -0.77 -0.5769 -0.7455 3023878 ChemDiv3_003914 N=C1NC(=O)/C(=C\c2cc3ccccc3nc2N4CCCCC4)/S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B21 compound treatment 0.2 0.0065 0.19 0.16 -0.00696 -0.39 -0.14 -0.3267 1543973 ChemDiv3_003915 COc1ccc2CNCCc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B22 compound treatment 0.197 0.0035 0.1 0.168 0.00104 0.06 0.1119 0.9641 3119104 ChemDiv3_003916 CC1CCN(CN2CC(COc3ccccc3C)OC2=O)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B23 mock treatment 0.19 -0.0035 -0.1 0.161 -0.00596 -0.33 -0.3047 -0.8829 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 B24 mock treatment 0.192 -0.0015 -0.04 0.2 0.033 1.83 1.2619 0.6902 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C01 compound treatment 0.207 0.0135 0.39 0.18 0.013 0.72 0.7851 0.9581 3119105 ChemDiv3_003917 COC(=O)C1=CN(C=C(C1c2ccsc2)C(=O)OC)c3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C02 compound treatment 0.219 0.0255 0.73 0.179 0.012 0.67 0.9906 0.9988 3023910 ChemDiv3_003918 Cn1c(=O)n(C)c2cc(/C=C/3\C(=O)NC(=S)N(CC=C)C3=O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C03 compound treatment 0.188 -0.0055 -0.16 0.16 -0.00696 -0.39 -0.3846 -0.923 3119106 ChemDiv3_003919 CSC1=N/C(=C\c2ccccc2C)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C04 compound treatment 0.183 -0.0105 -0.3 0.156 -0.011 -0.61 -0.643 -0.9484 3119107 ChemDiv3_003920 COc1ccc(CCCc2nnc(SCC(=O)Nc3cc(F)ccc3C)o2)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C05 compound treatment 0.203 0.0095 0.27 0.17 0.00304 0.17 0.3124 0.9725 3023911 ChemDiv3_003921 C=CCN1C(=O)/C(=C/2\S/C(=N\c3ccccc3)/N(C2=O)c4ccccc4)/c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C06 compound treatment 0.187 -0.0065 -0.19 0.163 -0.00396 -0.22 -0.2876 -0.9969 1871099 ChemDiv3_003922 Cc1cccc(c1)N2C(=O)CC(Sc3nccc(C)n3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C07 compound treatment 0.26 0.0665 1.92 0.206 0.039 2.16 2.8825 0.9982 3023912 ChemDiv3_003923 CSC1=N/C(=C\C=C\c2cccs2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C08 compound treatment 0.24 0.0465 1.34 0.195 0.028 1.55 2.0446 0.9973 1871152 ChemDiv3_003924 O=C(Cc1cccs1)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C09 compound treatment 0.274 0.0805 2.32 0.213 0.046 2.55 3.4417 0.9989 3023913 ChemDiv3_003925 CCSC1=N/C(=C\c2ccc(C)s2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C10 compound treatment 0.194 5.0E-4 0.01 0.16 -0.00696 -0.39 -0.2623 -0.6802 3119108 ChemDiv3_003926 CCCN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C11 compound treatment 0.177 -0.0165 -0.48 0.157 -0.00996 -0.55 -0.7261 -0.9973 3023914 ChemDiv3_003927 N=c1[cH-][n+](CCc2ccccc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C12 compound treatment 0.184 -0.0095 -0.27 0.147 -0.02 -1.1 -0.9747 -0.8565 1216628 ChemDiv3_003928 CCOc1cc(CN2CCN(CC2)C(=O)COc3ccc(C)cc3)ccc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C13 compound treatment 0.225 0.0315 0.91 0.17 0.00304 0.17 0.7608 0.8239 3023915 ChemDiv3_003929 COc1ccc(cc1)c2nnc(Nc3cccc(c3)C(F)(F)F)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C14 compound treatment 0.175 -0.0185 -0.53 0.144 -0.023 -1.27 -1.2755 -0.9256 3119109 ChemDiv3_003930 COc1cccc(CNCCc2c[nH]c3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C15 compound treatment 0.216 0.0225 0.65 0.179 0.012 0.67 0.9294 0.9999 1485768 ChemDiv3_003931 CCC(=O)NC(c1ccco1)c2cc(Cl)c3cccnc3c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C16 compound treatment 0.176 -0.0175 -0.5 0.148 -0.019 -1.05 -1.0986 -0.9436 1522564 ChemDiv3_003932 Cc1nc(NCCN2CCOCC2)c3sc4nc5CC(C)(C)OCc5cc4c3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C17 compound treatment 0.166 -0.0275 -0.79 0.133 -0.034 -1.88 -1.8893 -0.9263 3119239 ChemDiv3_003933 COc1ccc(cc1)C2CC(=NN2C(=O)CCN3CCOCC3)c4ccc(Br)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C18 compound treatment 0.196 0.0025 0.07 0.169 0.00204 0.11 0.1306 0.9767 1139781 ChemDiv3_003934 CC(C)COC(=O)c1ccc2NC(C3CC=CC3c2c1)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C19 compound treatment 0.186 -0.0075 -0.22 0.154 -0.013 -0.72 -0.6601 -0.8811 1505314 ChemDiv3_003935 O=S1(=O)CCC(C1)N2C(=S)SC3CS(=O)(=O)C=C32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C20 compound treatment 0.183 -0.0105 -0.3 0.153 -0.014 -0.77 -0.7603 -0.9163 1867708 ChemDiv3_003936 COc1cc(COc2ccc3c4CCCc4c(=O)oc3c2)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C21 compound treatment 0.177 -0.0165 -0.48 0.156 -0.011 -0.61 -0.7652 -0.9927 1172275 ChemDiv3_003937 CC1(CCS(=O)(=O)C1)NC(=S)Nc2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C22 compound treatment 0.178 -0.0155 -0.45 0.156 -0.011 -0.61 -0.7449 -0.9887 1132860 ChemDiv3_003938 CN(C)C(=O)COc1cc2oc(=O)c3CCCc3c2cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C23 mock treatment 0.177 -0.0165 -0.48 0.144 -0.023 -1.27 -1.2347 -0.9101 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 C24 mock treatment 0.203 0.0095 0.27 0.186 0.019 1.05 0.9384 0.8623 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D01 compound treatment 0.192 -0.0015 -0.04 0.203 0.036 1.99 1.3793 0.6916 3023916 ChemDiv3_003939 O=S1(=O)N=C(N(CCC#N)/N=C/c2ccccc2)c3ccccc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D02 compound treatment 0.248 0.0545 1.57 0.226 0.059 3.27 3.4205 0.9437 3119240 ChemDiv3_003940 COC(=O)C/1=C(C)NC(=O)\C1=C\c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D03 compound treatment 0.199 0.0055 0.16 0.162 -0.00496 -0.27 -0.0821 -0.259 3023917 ChemDiv3_003941 CCC(C)N1C(=O)S/C(=C/c2ccc3n(C)c(=O)n(C)c3c2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D04 compound treatment 0.195 0.0015 0.04 0.157 -0.00996 -0.55 -0.3593 -0.6497 3119241 ChemDiv3_003942 [O-][n+]1cc(c2ccc(F)cc2)[n+]([O-])c3CCCc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D05 compound treatment 0.202 0.0085 0.24 0.163 -0.00396 -0.22 0.0181 0.0552 3119242 ChemDiv3_003943 CCC(Sc1nnnn1c2ccccc2)C(=O)Nc3sc4CCCCc4c3C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D06 compound treatment 0.169 -0.0245 -0.71 0.149 -0.018 -0.99 -1.2022 -0.986 3023918 ChemDiv3_003944 CCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D07 compound treatment 0.063 -0.131 -3.76 0.041 -0.126 -6.97 -7.5879 -0.9581 3119243 ChemDiv3_003945 COc1ccccc1CC(=O)Nc2ccc(cc2)c3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D08 compound treatment 0.029 -0.165 -4.74 0.022 -0.145 -8.02 -9.0242 -0.9685 3023919 ChemDiv3_003946 OC(Cn1c2ccccc2c3ccccc13)C[n+]4cccc5cccc(O)c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D09 compound treatment 0.192 -0.0015 -0.04 0.18 0.013 0.72 0.4794 0.6635 3119244 ChemDiv3_003947 Nc1nc(SCC(=O)NCc2ccco2)c(C#N)cc1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D10 compound treatment 0.188 -0.0055 -0.16 0.17 0.00304 0.17 0.0067 0.0289 3119245 ChemDiv3_003948 COc1ccccc1N(C(=O)NCc2ccccc2)C3=NCC(C)S3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D11 compound treatment 0.191 -0.0025 -0.07 0.176 0.00904 0.5 0.3026 0.599 1494926 ChemDiv3_003949 Cc1ccc(cc1)c2nnc(n3cnc4cc(C)c(C)cc34)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D12 compound treatment 0.184 -0.0095 -0.27 0.164 -0.00296 -0.16 -0.3096 -0.97 1647264 ChemDiv3_003950 CCc1nc2oc(C(=O)c3ccccc3)c(N)c2c4CC(C)(C)OCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D13 compound treatment 0.194 5.0E-4 0.01 0.18 0.013 0.72 0.5202 0.7211 1516394 ChemDiv3_003951 Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c4c5CCCc5sc4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D14 compound treatment 0.23 0.0365 1.05 0.183 0.016 0.89 1.3713 0.9964 1736266 ChemDiv3_003952 CCc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(C)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D15 compound treatment 0.183 -0.0105 -0.3 0.157 -0.00996 -0.55 -0.6038 -0.9601 1623664 ChemDiv3_003953 C(N1CCc2ccccc2C1)n3cnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D16 compound treatment 0.207 0.0135 0.39 0.164 -0.00296 -0.16 0.1592 0.3769 1684726 ChemDiv3_003954 COc1ccccc1NC(=O)COc2ccc3oc4CCCCc4c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D17 compound treatment 0.196 0.0025 0.07 0.166 -9.64E-4 -0.05 0.0132 0.1475 1574911 ChemDiv3_003955 NC1=C(C#N)C2(C(=O)N(CC=C)c3ccccc32)c4c(O1)c5ccccc5oc4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D18 compound treatment 0.189 -0.0045 -0.13 0.158 -0.00896 -0.5 -0.4424 -0.863 1249386 ChemDiv3_003956 O=C1CC(Cc2ccccc2)C(=O)N1c3nccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D19 compound treatment 0.194 5.0E-4 0.01 0.171 0.00404 0.22 0.1681 0.7512 1153670 ChemDiv3_003957 Cc1sc2nc3c4ccccc4c(NCC5CCCO5)nn3c(=O)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D20 compound treatment 0.181 -0.0125 -0.36 0.158 -0.00896 -0.5 -0.6055 -0.9877 3119246 ChemDiv3_003958 CC(=O)N1C(=N)S/C(=C/c2cc3ccccc3nc2Sc4ccccc4)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D21 compound treatment 0.186 -0.0075 -0.22 0.147 -0.02 -1.1 -0.9339 -0.8297 1736305 ChemDiv3_003959 CC(C)COc1ccc2c3CCCCc3c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D22 compound treatment 0.187 -0.0065 -0.19 0.156 -0.011 -0.61 -0.5614 -0.8843 3023957 ChemDiv3_003960 CC1CCN(CN2CC(Cn3c4ccccc4c5ccccc35)OC2=O)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D23 mock treatment 0.19 -0.0035 -0.1 0.154 -0.013 -0.72 -0.5785 -0.7987 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 D24 mock treatment 0.188 -0.0055 -0.16 0.167 3.57E-5 0.0 -0.1107 -0.6982 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E01 compound treatment 0.217 0.0235 0.68 0.216 0.049 2.71 2.3974 0.8573 3119247 ChemDiv3_003961 COC(=O)CN1C=C(C(C(=C1)C(=O)OC)c2ccc(O)cc2)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E02 compound treatment 0.211 0.0175 0.5 0.206 0.039 2.16 1.8839 0.8494 3119248 ChemDiv3_003962 CCC(C)n1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E03 compound treatment 0.273 0.0795 2.29 0.272 0.105 5.81 5.7297 0.9172 3023958 ChemDiv3_003963 O=C/1N=C(S\C1=C/c2cccs2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E04 compound treatment 0.224 0.0305 0.88 0.209 0.042 2.33 2.2662 0.9114 3023959 ChemDiv3_003964 O=C(CSc1nnc(COc2ccccc2)o1)NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E05 compound treatment 0.188 -0.0055 -0.16 0.171 0.00404 0.22 0.0458 0.1672 3119249 ChemDiv3_003965 CN/1C(=N)NC(=O)\C1=C\c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E06 compound treatment 0.19 -0.0035 -0.1 0.172 0.00504 0.28 0.1257 0.4241 1871115 ChemDiv3_003966 CC(C)(CO)NC(=O)c1sc2ccccc2c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E07 compound treatment 0.238 0.0445 1.28 0.223 0.056 3.1 3.0993 0.9237 3023960 ChemDiv3_003967 C(Sc1nnc-2c(OC(Nc3ccccc32)/C=C/c4ccco4)n1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E08 compound treatment 0.213 0.0195 0.56 0.19 0.023 1.27 1.2987 0.9323 3119250 ChemDiv3_003968 Cc1ccc(SCc2cc(O)nc(SCC(=O)n3c4ccccc4c5ccccc35)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E09 compound treatment 0.217 0.0235 0.68 0.183 0.016 0.89 1.1063 0.9911 3023961 ChemDiv3_003969 CCSC1=N/C(=C\c2cccc(F)c2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E10 compound treatment 0.187 -0.0065 -0.19 0.175 0.00804 0.44 0.1819 0.377 1156555 ChemDiv3_003970 CC1CCN(CC1)C(=O)CNS(=O)(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E11 compound treatment 0.182 -0.0115 -0.33 0.169 0.00204 0.11 -0.1547 -0.442 1664682 ChemDiv3_003971 Cc1n[nH]c(C)c1N2C(=O)c3cccc4c(N)ccc(C2=O)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E12 compound treatment 0.19 -0.0035 -0.1 0.171 0.00404 0.22 0.0866 0.3533 1473240 ChemDiv3_003972 O=C(N1CCN(Cc2cccnc2)CC1)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E13 compound treatment 0.195 0.0015 0.04 0.192 0.025 1.39 1.0101 0.7288 3119251 ChemDiv3_003973 CNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc4OCOc4c3)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E14 compound treatment 0.182 -0.0115 -0.33 0.156 -0.011 -0.61 -0.6633 -0.9596 1668191 ChemDiv3_003974 CCOc1ccc(CN(CCc2ccc3OCOc3c2)Cc4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E15 compound treatment 0.246 0.0525 1.51 0.2 0.033 1.83 2.3625 0.9956 1243341 ChemDiv3_003975 COc1ccc2cc(C3CC(=NN3C(=O)c4ccco4)c5ccc(OC)c(OC)c5)c(Cl)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E16 compound treatment 0.17 -0.0235 -0.68 0.09 -0.077 -4.26 -3.4901 -0.8094 3023962 ChemDiv3_003976 Fc1ccc(Nc2nc3ccccc3nc2Nc4ccc(F)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E17 compound treatment 0.206 0.0125 0.36 0.151 -0.016 -0.88 -0.3698 -0.3877 1173393 ChemDiv3_003977 CC(C)N(C(=O)Cn1c2ccccc2c3nc4ccccc4nc13)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E18 compound treatment 0.199 0.0055 0.16 0.165 -0.00196 -0.11 0.0352 0.1834 3023963 ChemDiv3_003978 OC(C#CCN1CCOCC1)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E19 compound treatment 0.21 0.0165 0.48 0.18 0.013 0.72 0.8463 0.9796 3119252 ChemDiv3_003979 CCN(CC)C(=S)SC1=CCS(=O)(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E20 compound treatment 0.219 0.0255 0.73 0.181 0.014 0.78 1.0688 0.9996 1158512 ChemDiv3_003980 COc1ccc2c(c1)c(=O)oc3cc(OC(C)C)ccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E21 compound treatment 0.195 0.0015 0.04 0.161 -0.00596 -0.33 -0.2028 -0.6093 3119253 ChemDiv3_003981 CC12CS(=O)(=O)CC2SC(=S)N1Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E22 compound treatment 0.185 -0.0085 -0.24 0.165 -0.00196 -0.11 -0.2501 -0.9331 1357925 ChemDiv3_003982 CN(C)C(=O)COc1cc(C)cc2oc(=O)c3CCCCc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E23 mock treatment 0.194 5.0E-4 0.01 0.161 -0.00596 -0.33 -0.2232 -0.6756 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 E24 mock treatment 0.209 0.0155 0.45 0.185 0.018 1.0 1.0215 0.9343 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F01 compound treatment 0.204 0.0105 0.3 0.205 0.038 2.1 1.7021 0.8006 3023964 ChemDiv3_003983 CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Cl)cc3)/C(=C(C#N)C1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F02 compound treatment 0.209 0.0155 0.45 0.173 0.00604 0.33 0.552 0.9897 3119382 ChemDiv3_003984 O=C(NC1=NCCS1)c2cc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F03 compound treatment 0.192 -0.0015 -0.04 0.173 0.00604 0.33 0.2056 0.6105 1627858 ChemDiv3_003985 CN(C)c1ccc2nc3C(=O)c4ccccc4C(=O)c3nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F04 compound treatment 0.199 0.0055 0.16 0.181 0.014 0.78 0.6612 0.8342 3119383 ChemDiv3_003986 CC1=[N+]([O-])C(C)(C)[N+](=C1c2ccc(C)cc2)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F05 compound treatment 0.209 0.0155 0.45 0.176 0.00904 0.5 0.6694 0.9984 3119384 ChemDiv3_003987 COC(=O)c1ccc(NC(=O)CC2Sc3ccc(cc3NC2=O)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F06 compound treatment 0.171 -0.0225 -0.65 0.147 -0.02 -1.1 -1.2396 -0.9678 3023965 ChemDiv3_003988 CC(C)Cc1c(O)nc(SCC(=O)NC(C)(C)C)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F07 compound treatment 0.197 0.0035 0.1 0.151 -0.016 -0.88 -0.5533 -0.6223 3119385 ChemDiv3_003989 Cc1ccccc1OCC(=O)Nc2cccc(c2)c3nnc(o3)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F08 compound treatment 0.179 -0.0145 -0.42 0.171 0.00404 0.22 -0.1376 -0.2904 3023966 ChemDiv3_003990 COC(=O)c1c(C)c(=O)[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F09 compound treatment 0.22 0.0265 0.76 0.199 0.032 1.77 1.7935 0.9292 1509397 ChemDiv3_003991 Fc1ccc(cc1)C(=O)Nc2ncnc3sc4CCCCCc4c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F10 compound treatment 0.193 -5.0E-4 -0.01 0.165 -0.00196 -0.11 -0.087 -0.7939 3023967 ChemDiv3_003992 FC(F)(F)C1(N=C(OC(=N1)c2ccccc2)N3CCCCC3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F11 compound treatment 0.192 -0.0015 -0.04 0.167 3.57E-5 0.0 -0.0292 -0.6741 1229183 ChemDiv3_003993 Cc1sc2nc3c4ccccc4c(NCCO)nn3c(=O)c2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F12 compound treatment 0.167 -0.0265 -0.76 0.147 -0.02 -1.1 -1.3212 -0.9838 1299234 ChemDiv3_003994 COC(=O)c1c(N)n(CCc2ccccc2)c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F13 compound treatment 0.203 0.0095 0.27 0.185 0.018 1.0 0.8992 0.869 1319064 ChemDiv3_003995 Cc1ccc(Oc2nnc(c3cccs3)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F14 compound treatment 0.232 0.0385 1.11 0.185 0.018 1.0 1.4903 0.9986 3119386 ChemDiv3_003996 Cc1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F15 compound treatment 0.209 0.0155 0.45 0.18 0.013 0.72 0.8259 0.9735 3023968 ChemDiv3_003997 Cn1nc(CC(=O)Nc2nc(cs2)c3ccccc3)c4ccccc4c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F16 compound treatment 0.204 0.0105 0.3 0.2 0.033 1.83 1.5065 0.8131 3119387 ChemDiv3_003998 COc1ccc(/N=C/c2c(O)ccc3oc4CCCCc4c23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F17 compound treatment 0.202 0.0085 0.24 0.169 0.00204 0.11 0.2529 0.9378 1229320 ChemDiv3_003999 CCOC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CC(C)(C)C3)C(=O)OCC)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F18 compound treatment 0.18 -0.0135 -0.39 0.172 0.00504 0.28 -0.0781 -0.1632 1796400 ChemDiv3_004000 COc1ccc(CCn2cnc3sc4CCCCc4c3c2=N)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F19 compound treatment 0.209 0.0155 0.45 0.179 0.012 0.67 0.7868 0.9811 1598055 ChemDiv3_004001 Cc1cc(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c(C)n1Cc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F20 compound treatment 0.212 0.0185 0.53 0.198 0.031 1.72 1.5913 0.885 3024019 ChemDiv3_004002 CC(=O)N1C(=N)S/C(=C/c2cc3ccc(C)cc3nc2O)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F21 compound treatment 0.201 0.0075 0.22 0.165 -0.00196 -0.11 0.076 0.3141 1409929 ChemDiv3_004003 Cn1nc(C(=O)O)c2ccccc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F22 compound treatment 0.196 0.0025 0.07 0.167 3.57E-5 0.0 0.0523 0.7262 1387840 ChemDiv3_004004 CCOC(=O)Cc1c(C)nc(Cc2ccc(OC(C)C)cc2)nc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F23 mock treatment 0.194 5.0E-4 0.01 0.158 -0.00896 -0.5 -0.3405 -0.6863 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 F24 mock treatment 0.208 0.0145 0.42 0.179 0.012 0.67 0.7664 0.9748 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G01 compound treatment 0.199 0.0055 0.16 0.189 0.022 1.22 0.9742 0.7924 3119388 ChemDiv3_004005 COC(=O)C1=CN(C=C(C1c2ccccc2)C(=O)OC)C3CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G02 compound treatment 0.217 0.0235 0.68 0.194 0.027 1.5 1.5367 0.9358 3024021 ChemDiv3_004006 Cc1cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c(C)n1c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G03 compound treatment 0.188 -0.0055 -0.16 0.155 -0.012 -0.66 -0.5802 -0.8523 3119389 ChemDiv3_004007 c1ccc2sc(nc2c1)c3cccc(n3)c4nc5ccccc5s4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G04 compound treatment 0.206 0.0125 0.36 0.216 0.049 2.71 2.1732 0.794 3119390 ChemDiv3_004008 COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G05 compound treatment 0.155 -0.0385 -1.11 0.135 -0.032 -1.77 -2.0352 -0.9748 3024022 ChemDiv3_004009 COc1ccc(/C=C/C=N/n2c(SC)nnc2c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G06 compound treatment 0.203 0.0095 0.27 0.173 0.00604 0.33 0.4298 0.9951 1871125 ChemDiv3_004010 Cc1c(C)c2ccccc2n1C(=O)CSc3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G07 compound treatment 0.193 -5.0E-4 -0.01 0.179 0.012 0.67 0.4607 0.6916 1673764 ChemDiv3_004011 CC(=O)N1C(Oc2nc(SCC=C)nnc2-c3ccccc13)c4ccc(o4)c5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G08 compound treatment 0.168 -0.0255 -0.73 0.161 -0.00596 -0.33 -0.7531 -0.9347 3119391 ChemDiv3_004012 COc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccccc3)S2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G09 compound treatment 0.187 -0.0065 -0.19 0.174 0.00704 0.39 0.1428 0.3305 1613829 ChemDiv3_004013 CCSc1nnc(c(O)n1)c2ccccc2NC(=O)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G10 compound treatment 0.195 0.0015 0.04 0.171 0.00404 0.22 0.1885 0.8286 1558726 ChemDiv3_004014 CC(C)(C)NC(=O)N1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G11 compound treatment 0.189 -0.0045 -0.13 0.181 0.014 0.78 0.4574 0.581 3119392 ChemDiv3_004015 Cc1nn(C)c(C)c1NC(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G12 compound treatment 0.196 0.0025 0.07 0.188 0.021 1.16 0.874 0.7494 1465103 ChemDiv3_004016 CCc1ccc(CN2CCN(Cc3cccc(OC)c3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G13 compound treatment 0.248 0.0545 1.57 0.164 -0.00296 -0.16 0.9948 0.6299 3119393 ChemDiv3_004017 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(Nc3ccc(F)cc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G14 compound treatment 0.214 0.0205 0.59 0.135 -0.032 -1.77 -0.8328 -0.4466 1303056 ChemDiv3_004018 CC(C)(C)NC1=C(N(CC(=O)c2ccccc2)S(=O)(=O)c3ccccc13)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G15 compound treatment 0.192 -0.0015 -0.04 0.182 0.015 0.83 0.5577 0.6695 1692964 ChemDiv3_004019 CCC(=O)N1N=C(CC1c2cc3cc(OC)ccc3nc2Cl)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G16 compound treatment 0.206 0.0125 0.36 0.231 0.064 3.54 2.7601 0.775 1699942 ChemDiv3_004020 Brc1ccc(cc1)C2NC(=O)c3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G17 compound treatment 0.192 -0.0015 -0.04 0.216 0.049 2.71 1.8879 0.6958 3024023 ChemDiv3_004021 CC(=O)OC1CCS(=O)(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G18 compound treatment 0.2 0.0065 0.19 0.222 0.055 3.05 2.2857 0.7492 3119394 ChemDiv3_004022 CCCc1n[nH]c2OC(=C(C#N)C(CCc3ccccc3)c12)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G19 compound treatment 0.19 -0.0035 -0.1 0.218 0.051 2.82 1.9254 0.6814 3024024 ChemDiv3_004023 CC1(CCS(=O)(=O)C1)NC(=S)NCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G20 compound treatment 0.214 0.0205 0.59 0.176 0.00904 0.5 0.7713 0.9965 1713974 ChemDiv3_004024 Oc1cc(OCC(=O)c2ccccc2)cc3oc(cc(=O)c13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G21 compound treatment 0.207 0.0135 0.39 0.174 0.00704 0.39 0.5504 1.0 1338699 ChemDiv3_004025 CCCCN(C1CCS(=O)(=O)C1)C(=O)Nc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G22 compound treatment 0.196 0.0025 0.07 0.163 -0.00396 -0.22 -0.1041 -0.4511 1306939 ChemDiv3_004026 Cc1c(OC(=O)c2ccco2)ccc3c4CCCc4c(=O)oc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G23 mock treatment 0.185 -0.0085 -0.24 0.157 -0.00996 -0.55 -0.5631 -0.9333 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 G24 mock treatment 0.198 0.0045 0.13 0.164 -0.00296 -0.16 -0.0243 -0.116 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H01 compound treatment 0.295 0.102 2.93 0.267 0.1 5.53 5.9824 0.9556 3119395 ChemDiv3_004027 CC(C)N1C(=O)S/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H02 compound treatment 0.189 -0.0045 -0.13 0.153 -0.014 -0.77 -0.6381 -0.8144 3024025 ChemDiv3_004028 Cc1c(c2ccco2)[n+]([O-])c(c(C)[n+]1[O-])c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H03 compound treatment 0.198 0.0045 0.13 0.159 -0.00796 -0.44 -0.2199 -0.4787 3119396 ChemDiv3_004029 C/C(=N\O)/CCc1oc2ccccc2c1c3ccc(C)o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H04 compound treatment 0.187 -0.0065 -0.19 0.158 -0.00896 -0.5 -0.4832 -0.9114 3024026 ChemDiv3_004030 CC1N(O)C(C)(C)[N+](=C1c2ccccc2)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H05 compound treatment 0.184 -0.0095 -0.27 0.169 0.00204 0.11 -0.114 -0.3849 3024027 ChemDiv3_004031 CC(=O)N/C(=C\c1cccs1)/C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H06 compound treatment 0.154 -0.0395 -1.14 0.143 -0.024 -1.33 -1.7426 -0.9971 3119397 ChemDiv3_004032 CCSc1nc(O)c(C(C)CC)c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H07 compound treatment 0.22 0.0265 0.76 0.2 0.033 1.83 1.8326 0.9251 1130593 ChemDiv3_004033 O=C(Cc1ccccc1)Nc2cccc(c2)S(=O)(=O)c3cccc(NC(=O)Cc4ccccc4)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H08 compound treatment 0.202 0.0085 0.24 0.177 0.01 0.56 0.5659 0.9324 3024028 ChemDiv3_004034 CCOC(=O)c1nn(c(C#N)c1NC(=O)c2nn(CC)cc2Br)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H09 compound treatment 0.173 -0.0205 -0.59 0.152 -0.015 -0.83 -1.0033 -0.9863 1423488 ChemDiv3_004035 COc1cc2c(cc1NP(=O)(C)Oc3ccccc3)oc4ccccc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H10 compound treatment 0.192 -0.0015 -0.04 0.163 -0.00396 -0.22 -0.1857 -0.8305 3024029 ChemDiv3_004036 COc1ccc(Cl)cc1NC2=NCC(C)S2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H11 compound treatment 0.19 -0.0035 -0.1 0.16 -0.00696 -0.39 -0.3438 -0.8631 1247540 ChemDiv3_004037 CC1CCN(CC1)c2nn3c(=O)c4c(C)c(C)sc4nc3c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H12 compound treatment 0.18 -0.0135 -0.39 0.164 -0.00296 -0.16 -0.3911 -0.9262 1685422 ChemDiv3_004038 CCOC(=O)c1c(N)n(C2CCCCC2)c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H13 compound treatment 0.188 -0.0055 -0.16 0.193 0.026 1.44 0.9065 0.6255 1241398 ChemDiv3_004039 C1CCCN(CC1)c2nnc(c3cccs3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H14 compound treatment 0.205 0.0115 0.33 0.163 -0.00396 -0.22 0.0793 0.1995 3119548 ChemDiv3_004040 CCc1ccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H15 compound treatment 0.21 0.0165 0.48 0.187 0.02 1.11 1.1202 0.9286 3024030 ChemDiv3_004041 O=C(Oc1ccc(cc1)N(Cc2cccs2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H16 compound treatment 0.193 -5.0E-4 -0.01 0.192 0.025 1.39 0.9693 0.6997 3119549 ChemDiv3_004042 Oc1ccc2oc3CCCCc3c2c1/C=N/N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H17 compound treatment 0.202 0.0085 0.24 0.203 0.036 1.99 1.5831 0.7881 1705908 ChemDiv3_004043 CCOC(=O)CN1C(=O)C2(C(=C(N)Oc3[nH]nc(C)c32)C#N)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H18 compound treatment 0.157 -0.0365 -1.05 0.195 0.028 1.55 0.353 0.1883 3024031 ChemDiv3_004044 COc1ccc(CCn2cnc3oc(c(c4ccccc4)c3c2=N)c5ccccc5)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H19 compound treatment 0.2 0.0065 0.19 0.213 0.046 2.55 1.9336 0.7571 3119550 ChemDiv3_004045 Cc1nc(SC2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)c4c5CCCCc5sc4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H20 compound treatment 0.193 -5.0E-4 -0.01 0.176 0.00904 0.5 0.3433 0.6864 3442340 ChemDiv3_004046 CC(C)CC(Nc1ncnc2sc3CCCc3c12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H21 compound treatment 0.194 5.0E-4 0.01 0.171 0.00404 0.22 0.1681 0.7512 3024084 ChemDiv3_004047 COC(=O)/C=c/1\sc2ncnn2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H22 compound treatment 0.188 -0.0055 -0.16 0.167 3.57E-5 0.0 -0.1107 -0.6982 1470170 ChemDiv3_004048 Nc1cc(=O)nc(SCC(=O)NCc2ccccc2)n1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H23 mock treatment 0.195 0.0015 0.04 0.156 -0.011 -0.61 -0.3984 -0.6551 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 H24 mock treatment 0.187 -0.0065 -0.19 0.167 3.57E-5 0.0 -0.1311 -0.6996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I01 compound treatment 0.205 0.0115 0.33 0.196 0.029 1.61 1.3704 0.8354 3024085 ChemDiv3_004049 Cc1[n+](CC=C)n(C)c2cc(Cl)c(Cl)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I02 compound treatment 0.216 0.0225 0.65 0.184 0.017 0.94 1.1251 0.9833 3119551 ChemDiv3_004050 COCCn1c(C)cc(/C=C/2\C(=O)NC(=S)N(CC=C)C2=O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I03 compound treatment 0.198 0.0045 0.13 0.178 0.011 0.61 0.5235 0.8386 1185967 ChemDiv3_004051 CCSc1nnc-2c(OC(Nc3ccccc32)c4cc5OCOc5cc4Cl)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I04 compound treatment 0.205 0.0115 0.33 0.198 0.031 1.72 1.4486 0.8283 3119552 ChemDiv3_004052 COc1ccc(Cl)c(NC2=NC(=O)/C(=C\c3cccnc3)/S2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I05 compound treatment 0.189 -0.0045 -0.13 0.171 0.00404 0.22 0.0662 0.2563 1528287 ChemDiv3_004053 CSc1nnc-2c(OC(C)N(C(=O)C)c3ccccc32)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I06 compound treatment 0.207 0.0135 0.39 0.175 0.00804 0.44 0.5895 0.9978 1788578 ChemDiv3_004054 O=C(CSc1nnc(o1)c2ccccc2)N3c4ccccc4CCc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I07 compound treatment 0.205 0.0115 0.33 0.178 0.011 0.61 0.6661 0.9588 3024086 ChemDiv3_004055 COC(=O)C1=C(C)NC(=S)NC1c2cc3OCOc3cc2Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I08 compound treatment 0.179 -0.0145 -0.42 0.152 -0.015 -0.83 -0.881 -0.9499 3119553 ChemDiv3_004056 FC(F)(F)c1cccc(c1)n2c(=O)oc3ccc(Cl)cc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I09 compound treatment 0.226 0.0325 0.94 0.2 0.033 1.83 1.9549 0.9518 3119554 ChemDiv3_004057 CCc1ccc2NC(=O)/C(=C/3\S\C(=N/c4cccc(Cl)c4C)\NC3=O)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I10 compound treatment 0.213 0.0195 0.56 0.181 0.014 0.78 0.9466 0.9874 1437793 ChemDiv3_004058 O=C(NCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I11 compound treatment 0.188 -0.0055 -0.16 0.179 0.012 0.67 0.3588 0.5241 3119555 ChemDiv3_004059 COC(=O)c1cc2c(C)nn(c3ccccc3)c2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I12 compound treatment 0.193 -5.0E-4 -0.01 0.166 -9.64E-4 -0.05 -0.0479 -0.867 1679546 ChemDiv3_004060 CCc1ccc(CN2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I13 compound treatment 0.197 0.0035 0.1 0.167 3.57E-5 0.0 0.0727 0.7208 3119556 ChemDiv3_004061 CCNS(=O)(=O)c1cc(ccc1C)c2nnc(OC)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I14 compound treatment 0.214 0.0205 0.59 0.19 0.023 1.27 1.3191 0.9389 3024087 ChemDiv3_004062 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I15 compound treatment 0.206 0.0125 0.36 0.193 0.026 1.44 1.2734 0.8575 1737307 ChemDiv3_004063 O=C(N1N=C(CC1c2ccc3nccnc3c2)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I16 compound treatment 0.191 -0.0025 -0.07 0.173 0.00604 0.33 0.1852 0.5421 3024088 ChemDiv3_004064 NC(=N)SCC1CN=C(S1)N2CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I17 compound treatment 0.188 -0.0055 -0.16 0.174 0.00704 0.39 0.1632 0.3882 1449842 ChemDiv3_004065 CNC(=S)NC1CCS(=O)(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I18 compound treatment 0.205 0.0115 0.33 0.2 0.033 1.83 1.5269 0.8219 3119557 ChemDiv3_004066 CCCOc1ccc(cc1OCC)C2C3=C(CCCC3=O)OC4=C2C(=O)CCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I19 compound treatment 0.19 -0.0035 -0.1 0.175 0.00804 0.44 0.2431 0.5331 3024089 ChemDiv3_004067 CCCC(NC1CCS(=O)(=O)C1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I20 compound treatment 0.241 0.0475 1.37 0.297 0.13 7.19 6.0556 0.8268 1874878 ChemDiv3_004068 COc1ccc2c(c1)c(=O)oc3c(C)c(OC(C(=O)O)c4ccccc4)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I21 compound treatment 0.195 0.0015 0.04 0.17 0.00304 0.17 0.1493 0.861 1557945 ChemDiv3_004069 CCc1ccccc1NC(=O)CC2CS(=O)(=O)CC2CC(=O)Nc3ccccc3CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I22 compound treatment 0.2 0.0065 0.19 0.169 0.00204 0.11 0.2121 0.9704 3024090 ChemDiv3_004070 Cc1cc(OC(=O)c2cccs2)c3c4CCCc4c(=O)oc3c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I23 mock treatment 0.186 -0.0075 -0.22 0.167 3.57E-5 0.0 -0.1515 -0.7006 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 I24 mock treatment 0.182 -0.0115 -0.33 0.168 0.00104 0.06 -0.1939 -0.5763 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J01 compound treatment 0.223 0.0295 0.85 0.188 0.021 1.16 1.4242 0.9881 3024091 ChemDiv3_004071 CC(C)N1C(=O)S/C(=C/c2cc(C)n(c2C)c3ccncc3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J02 compound treatment 0.191 -0.0025 -0.07 0.157 -0.00996 -0.55 -0.4408 -0.7928 3119558 ChemDiv3_004072 CC(=O)OC1CCC(OC(=O)C)c2c1[n+]([O-])c(C)c(C)[n+]2[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J03 compound treatment 0.233 0.0395 1.14 0.187 0.02 1.11 1.5889 0.9999 3024092 ChemDiv3_004073 S=c1cc(oc(c1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J04 compound treatment 0.181 -0.0125 -0.36 0.153 -0.014 -0.77 -0.8011 -0.9397 3119559 ChemDiv3_004074 Cc1c(c2ccccc2)[n+]([O-])c(c(C)[n+]1[O-])c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J05 compound treatment 0.236 0.0425 1.22 0.199 0.032 1.77 2.1195 0.9837 1128591 ChemDiv3_004075 COc1ccc(CC(=O)Nc2cccc(c2)c3nc4cc5ccccc5cc4[nH]3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J06 compound treatment 0.187 -0.0065 -0.19 0.164 -0.00296 -0.16 -0.2484 -0.9978 1255030 ChemDiv3_004076 COc1ccc(cc1OC)C2C(c3cc(OC)c(OC)cc3C2=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J07 compound treatment 0.185 -0.0085 -0.24 0.148 -0.019 -1.05 -0.9152 -0.8494 3119560 ChemDiv3_004077 O=C(Nc1cccc(c1)c2nc3ccccc3c(=O)o2)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J08 compound treatment 0.193 -5.0E-4 -0.01 0.17 0.00304 0.17 0.1086 0.6441 3024093 ChemDiv3_004078 CCOC(=O)c1nn(c(C(=O)OCC)c1NC(=O)C2CCCCC2)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J09 compound treatment 0.188 -0.0055 -0.16 0.174 0.00704 0.39 0.1632 0.3882 1215988 ChemDiv3_004079 OC(=O)c1c2CC(CCc2nc3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J10 compound treatment 0.22 0.0265 0.76 0.186 0.019 1.05 1.2848 0.9875 3119561 ChemDiv3_004080 CC1CN=C(S1)N(C(=O)Nc2ccccc2)c3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J11 compound treatment 0.194 5.0E-4 0.01 0.161 -0.00596 -0.33 -0.2232 -0.6756 1549011 ChemDiv3_004081 Cc1ccc(cc1)c2nn3c(=O)c4ccccc4nc3c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J12 compound treatment 0.167 -0.0265 -0.76 0.129 -0.038 -2.1 -2.0254 -0.9062 1317257 ChemDiv3_004082 CCc1ccc(cc1)n2c(N)c(C(=O)OC)c3nc4ccccc4nc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J13 compound treatment 0.185 -0.0085 -0.24 0.153 -0.014 -0.77 -0.7196 -0.8878 3024094 ChemDiv3_004083 O=C(CSc1ncnc2sc(cc12)c3ccccc3)c4ccc5OCCOc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J14 compound treatment 0.206 0.0125 0.36 0.167 3.57E-5 0.0 0.2562 0.711 3119562 ChemDiv3_004084 FC(F)(F)c1cccc(N/C=C\2/C(=O)N(C(=O)c3ccccc23)c4ccccc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J15 compound treatment 0.253 0.0595 1.71 0.086 -0.081 -4.48 -1.955 -0.4076 1305983 ChemDiv3_004085 CCCN1CC=C2C(C1)C3(C(=O)Nc4ccccc43)C(C#N)(C#N)C(=C2C#N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J16 compound treatment 0.187 -0.0065 -0.19 0.161 -0.00596 -0.33 -0.3658 -0.964 1458619 ChemDiv3_004086 CC(C)(C)c1nc2scc(c3ccccc3)c2c(=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J17 compound treatment 0.201 0.0075 0.22 0.175 0.00804 0.44 0.4672 0.9451 1274153 ChemDiv3_004087 CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C41C(=O)N(CC(=O)OC)c5ccccc54 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J18 compound treatment 0.206 0.0125 0.36 0.182 0.015 0.83 0.843 0.9299 1393431 ChemDiv3_004088 CCn1c(=O)c2c(-c3ccccc3CC42CCCCC4)n5c(SCC(=O)N)nnc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J19 compound treatment 0.215 0.0215 0.62 0.206 0.039 2.16 1.9654 0.8747 3119696 ChemDiv3_004089 CCN(CC)C(=O)O[n+]1cccc(CC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J20 compound treatment 0.266 0.0725 2.09 0.178 0.011 0.61 1.9094 0.8771 3119697 ChemDiv3_004090 C=CCN1C(=C(OC(=O)c2ccccc2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J21 compound treatment 0.186 -0.0075 -0.22 0.159 -0.00796 -0.44 -0.4644 -0.9463 1423420 ChemDiv3_004091 Cc1cc(C)n(n1)c2nnc(C)n2NC(=S)NCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J22 compound treatment 0.186 -0.0075 -0.22 0.164 -0.00296 -0.16 -0.2688 -0.9907 3119698 ChemDiv3_004092 COC(=O)/C=C/1\N(C(=NC1=O)Nc2nc(C)cc(C)n2)c3cccc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J23 mock treatment 0.185 -0.0085 -0.24 0.156 -0.011 -0.61 -0.6022 -0.9204 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 J24 mock treatment 0.182 -0.0115 -0.33 0.168 0.00104 0.06 -0.1939 -0.5763 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K01 compound treatment 0.206 0.0125 0.36 0.197 0.03 1.66 1.4299 0.8409 3023297 ChemDiv3_004093 Oc1cc(C2C(=O)c3ccccc3C2=O)c4ccc5ccccc5c4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K02 compound treatment 0.206 0.0125 0.36 0.181 0.014 0.78 0.8039 0.939 3119699 ChemDiv3_004094 COCCn1c(C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K03 compound treatment 0.19 -0.0035 -0.1 0.196 0.029 1.61 1.0647 0.6614 1169810 ChemDiv3_004095 CSc1nnc-2c(OC(Nc3ccccc32)c4ccccc4)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K04 compound treatment 0.151 -0.0425 -1.22 0.18 0.013 0.72 -0.3562 -0.2506 3119700 ChemDiv3_004096 OC(=O)c1ccc(cc1)c2ccc(/C=C\3/SC(=NC3=O)Nc4cccc(c4)C(=O)O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K05 compound treatment 0.184 -0.0095 -0.27 0.159 -0.00796 -0.44 -0.5052 -0.9738 3119701 ChemDiv3_004097 CC/1=NN(C(=O)\C1=C/Nc2cc(C)ccn2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K06 compound treatment 0.182 -0.0115 -0.33 0.169 0.00204 0.11 -0.1547 -0.442 1871177 ChemDiv3_004098 COc1ccc(Nc2nc(N)nc(CN3CCCCC3)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K07 compound treatment 0.188 -0.0055 -0.16 0.173 0.00604 0.33 0.124 0.3356 3119702 ChemDiv3_004099 CN/1C(=N)NC(=O)\C1=C\c2ccc(C)s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K08 compound treatment 0.199 0.0055 0.16 0.161 -0.00596 -0.33 -0.1213 -0.3312 3023298 ChemDiv3_004100 COc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K09 compound treatment 0.187 -0.0065 -0.19 0.169 0.00204 0.11 -0.0528 -0.2417 3119703 ChemDiv3_004101 CCOc1cc(/C=C/2\C(=O)Nc3ccc(Br)cc23)ccc1OCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K10 compound treatment 0.236 0.0425 1.22 0.189 0.022 1.22 1.7283 1.0 1400389 ChemDiv3_004102 CCOC(=O)C1CCN(CC1)C(=O)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K11 compound treatment 0.19 -0.0035 -0.1 0.162 -0.00496 -0.27 -0.2656 -0.9075 1679244 ChemDiv3_004103 Cc1ccc(Nc2nc(C)cc(C)c2C(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K12 compound treatment 0.196 0.0025 0.07 0.176 0.00904 0.5 0.4045 0.8007 1721188 ChemDiv3_004104 CCCS(=O)(=O)N1CCN(CC1)C2CCN(CC2)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K13 compound treatment 0.195 0.0015 0.04 0.156 -0.011 -0.61 -0.3984 -0.6551 1612458 ChemDiv3_004105 CCn1c2ccccc2c3cc(NS(=O)(=O)c4ccccc4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K14 compound treatment 0.196 0.0025 0.07 0.147 -0.02 -1.1 -0.7301 -0.6596 1300482 ChemDiv3_004106 CN1C(=C(N2CCOCC2)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K15 compound treatment 0.187 -0.0065 -0.19 0.162 -0.00496 -0.27 -0.3267 -0.9826 3023329 ChemDiv3_004107 COc1ccc(cc1)C2=NN(C(C2)c3ccccc3OC)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K16 compound treatment 0.193 -5.0E-4 -0.01 0.158 -0.00896 -0.5 -0.3609 -0.7273 3119704 ChemDiv3_004108 NC1(N)OC(CN2C(=O)c3ccccc3C2=O)CS1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K17 compound treatment 0.189 -0.0045 -0.13 0.165 -0.00196 -0.11 -0.1686 -0.9961 1697884 ChemDiv3_004109 CCOC(=O)NC1CS(=O)(=O)C=C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K18 compound treatment 0.184 -0.0095 -0.27 0.178 0.011 0.61 0.2381 0.3559 3119705 ChemDiv3_004110 CCN1C2=C(C(C3=C1CC(C)(C)CC3=O)c4ccc(OC)cc4)C(=O)CC(C)(C)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K19 compound treatment 0.185 -0.0085 -0.24 0.16 -0.00696 -0.39 -0.4457 -0.9761 1179086 ChemDiv3_004111 O=S1(=O)CCC(C1)NC(=S)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K20 compound treatment 0.196 0.0025 0.07 0.158 -0.00896 -0.5 -0.2998 -0.5981 3119706 ChemDiv3_004112 CCCN1Cc2cccc(C(=O)N)c2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K21 compound treatment 0.166 -0.0275 -0.79 0.138 -0.029 -1.6 -1.6937 -0.9473 1541504 ChemDiv3_004113 CC(C)NC(=S)SC1CS(=O)(=O)C=C1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K22 compound treatment 0.191 -0.0025 -0.07 0.183 0.016 0.89 0.5764 0.6475 1280043 ChemDiv3_004114 Cc1cc(=O)oc2cc(OCc3cccc(F)c3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K23 mock treatment 0.189 -0.0045 -0.13 0.155 -0.012 -0.66 -0.5598 -0.8299 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 K24 mock treatment 0.197 0.0035 0.1 0.173 0.00604 0.33 0.3075 0.8814 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L01 compound treatment 0.214 0.0205 0.59 0.192 0.025 1.39 1.3973 0.9278 3119707 ChemDiv3_004115 COCCN1C(=O)N(C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)/C1=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L02 compound treatment 0.199 0.0055 0.16 0.171 0.00404 0.22 0.27 0.9859 3023337 ChemDiv3_004116 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(C)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L03 compound treatment 0.222 0.0285 0.82 0.178 0.011 0.61 1.0126 0.9893 3119708 ChemDiv3_004117 CCOc1ccc(cc1c2nc(=O)c3n(C)nc(c3[nH]2)C(C)(C)C)S(=O)(=O)NCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L04 compound treatment 0.193 -5.0E-4 -0.01 0.19 0.023 1.27 0.8911 0.6991 3023341 ChemDiv3_004118 [O-][n+]1cc(c2ccccc2)[n+]([O-])c3CCCCc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L05 compound treatment 0.18 -0.0135 -0.39 0.169 0.00204 0.11 -0.1955 -0.4826 3023342 ChemDiv3_004119 CC(C)C(=O)Nc1cccc(c1)c2nc3ccccc3c(=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L06 compound treatment 0.271 0.0775 2.23 0.259 0.092 5.09 5.1803 0.9316 3119709 ChemDiv3_004120 CCc1ccc(OCCCn2cc(/C=C\3/C(=N)N4C=CSC4=NC3=O)c5ccccc25)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L07 compound treatment 0.208 0.0145 0.42 0.176 0.00904 0.5 0.649 0.996 3023344 ChemDiv3_004121 CCSc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L08 compound treatment 0.188 -0.0055 -0.16 0.166 -9.64E-4 -0.05 -0.1498 -0.8957 1713113 ChemDiv3_004122 O=S1(=O)C=C(SCCN2CCOCC2)c3ccccc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L09 compound treatment 0.199 0.0055 0.16 0.192 0.025 1.39 1.0916 0.7829 3023346 ChemDiv3_004123 CN(C)c1oc(nc1C#N)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L10 compound treatment 0.192 -0.0015 -0.04 0.199 0.032 1.77 1.2228 0.6897 3119710 ChemDiv3_004124 CCC1(COC(NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C(F)(F)F)COC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L11 compound treatment 0.206 0.0125 0.36 0.197 0.03 1.66 1.4299 0.8409 1380020 ChemDiv3_004125 CCC1CCc2c(C1)sc3ncnc(N4CCOCC4)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L12 compound treatment 0.225 0.0315 0.91 0.207 0.04 2.22 2.2083 0.9224 1709855 ChemDiv3_004126 CCOc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L13 compound treatment 0.198 0.0045 0.13 0.18 0.013 0.72 0.6017 0.8211 1688543 ChemDiv3_004127 Cc1cc(C)c(C)c(c1C)S(=O)(=O)N2CCN(CC2)c3ncnc4sc5CCCCc5c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L14 compound treatment 0.185 -0.0085 -0.24 0.182 0.015 0.83 0.415 0.4786 1554741 ChemDiv3_004128 COc1ccc2n(CCc3ccc(OC)c(OC)c3)c(C)c(C(=O)O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L15 compound treatment 0.2 0.0065 0.19 0.179 0.012 0.67 0.6034 0.8722 1579821 ChemDiv3_004129 COC(=O)CC1=C(C(=O)OC)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L16 compound treatment 0.2 0.0065 0.19 0.168 0.00104 0.06 0.173 0.883 3119711 ChemDiv3_004130 O/N=C/c1c(O)c(Br)cc2oc3CCCCc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L17 compound treatment 0.196 0.0025 0.07 0.179 0.012 0.67 0.5218 0.7791 1421908 ChemDiv3_004131 O=c1n(CN2CCCCC2)nnc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L18 compound treatment 0.199 0.0055 0.16 0.194 0.027 1.5 1.1698 0.7777 1535030 ChemDiv3_004132 COc1ccc(cc1)C(=O)n2nc3CC(C)(C)OCc3c2c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L19 compound treatment 0.202 0.0085 0.24 0.18 0.013 0.72 0.6832 0.897 3119712 ChemDiv3_004133 Cc1ccc(cc1)S(=O)(=O)N/2C(=O)C(C)(C)S\C2=N/CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L20 compound treatment 0.208 0.0145 0.42 0.199 0.032 1.77 1.5489 0.8505 1346941 ChemDiv3_004134 CN1CCN(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L21 compound treatment 0.22 0.0265 0.76 0.195 0.028 1.55 1.637 0.9467 3119713 ChemDiv3_004135 Cc1nnc(SCc2cccc(c2)C(=O)c3ccccc3)nc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L22 compound treatment 0.186 -0.0075 -0.22 0.168 0.00104 0.06 -0.1123 -0.5023 3119714 ChemDiv3_004136 CC1CCN(CC1)/C(=N\S(=O)(=O)c2ccc(Br)cc2)/Nc3nc(C)cc(C)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L23 mock treatment 0.194 5.0E-4 0.01 0.197 0.03 1.66 1.1853 0.7132 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 L24 mock treatment 0.207 0.0135 0.39 0.192 0.025 1.39 1.2546 0.872 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M01 compound treatment 0.238 0.0445 1.28 0.222 0.055 3.05 3.0602 0.9261 3119869 ChemDiv3_004137 CCc1cc(C)cc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c4ccccc24)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M02 compound treatment 0.201 0.0075 0.22 0.164 -0.00296 -0.16 0.0369 0.1359 3023448 ChemDiv3_004138 CN1C(=O)C(=Cc2cn(CC=C)c3ccccc23)C(=O)N(C)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M03 compound treatment 0.206 0.0125 0.36 0.181 0.014 0.78 0.8039 0.939 3023450 ChemDiv3_004139 CCc1cccc2c1NC(=O)C32OCCO3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M04 compound treatment 0.238 0.0445 1.28 0.163 -0.00396 -0.22 0.7518 0.5778 1912757 ChemDiv3_004140 Cc1cc2/C(=C/c3ccco3)/OC(=O)c2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M05 compound treatment 0.236 0.0425 1.22 0.204 0.037 2.05 2.3152 0.9697 3119870 ChemDiv3_004141 CCSC1=N/C(=C\c2ccc(cc2)C(=O)O)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M06 compound treatment 0.195 0.0015 0.04 0.176 0.00904 0.5 0.3841 0.7654 3023453 ChemDiv3_004142 O=C(COc1ccccc1)N2CCN=C2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M07 compound treatment 0.185 -0.0085 -0.24 0.179 0.012 0.67 0.2976 0.4195 1181595 ChemDiv3_004143 CCC(=O)N1C(Oc2nc(SC)nnc2-c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M08 compound treatment 0.21 0.0165 0.48 0.199 0.032 1.77 1.5896 0.8662 1618375 ChemDiv3_004144 S=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M09 compound treatment 0.2 0.0065 0.19 0.18 0.013 0.72 0.6425 0.8622 3023457 ChemDiv3_004145 CCCCN1C(=O)/C(=C/2\S/C(=N\c3ccc(Cl)cc3)/N(C)C2=O)/c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M10 compound treatment 0.268 0.0745 2.15 0.22 0.053 2.93 3.5933 0.9882 3119871 ChemDiv3_004146 O=C(NCCCc1ccccc1)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M11 compound treatment 0.189 -0.0045 -0.13 0.19 0.023 1.27 0.8095 0.6319 1406185 ChemDiv3_004147 Cc1cc(C)c2c(N=NN3CCCCCC3)n[nH]c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M12 compound treatment 0.213 0.0195 0.56 0.161 -0.00596 -0.33 0.1641 0.2517 3119872 ChemDiv3_004148 Cc1cc(Br)ccc1NCc2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M13 compound treatment 0.187 -0.0065 -0.19 0.166 -9.64E-4 -0.05 -0.1702 -0.8737 1438334 ChemDiv3_004149 Brc1ccc2oc(=O)c(cc2c1)C(=O)N3CCCc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M14 compound treatment 0.229 0.0355 1.02 0.186 0.019 1.05 1.4683 0.9999 3023462 ChemDiv3_004150 CN1C(=C(Nc2ccccc2C)c3ccccc3S1(=O)=O)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M15 compound treatment 0.127 -0.0665 -1.92 0.095 -0.072 -3.98 -4.1708 -0.9438 1567678 ChemDiv3_004151 COc1ccc(cc1)C2=NN(C(C2)c3ccc(C)cc3)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M16 compound treatment 0.198 0.0045 0.13 0.172 0.00504 0.28 0.2887 0.9395 3023506 ChemDiv3_004152 OC(=O)CP(=S)(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M17 compound treatment 0.192 -0.0015 -0.04 0.161 -0.00596 -0.33 -0.2639 -0.793 1339249 ChemDiv3_004153 CCSC(=S)NC1CCS(=O)(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M18 compound treatment 0.16 -0.0335 -0.97 0.162 -0.00496 -0.27 -0.877 -0.8736 3119873 ChemDiv3_004154 CCN1C2=C(C(C3=C1CCCC3=O)c4cccc(O)c4)C(=O)CCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M19 compound treatment 0.189 -0.0045 -0.13 0.166 -9.64E-4 -0.05 -0.1294 -0.9229 1468946 ChemDiv3_004155 CN(C1CCS(=O)(=O)C1)C(=S)SC2CS(=O)(=O)C=C2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M20 compound treatment 0.189 -0.0045 -0.13 0.176 0.00904 0.5 0.2618 0.5069 1541732 ChemDiv3_004156 COC(=O)c1ccc(COc2ccc3c(cc(=O)oc3c2C)c4ccccc4)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M21 compound treatment 0.19 -0.0035 -0.1 0.16 -0.00696 -0.39 -0.3438 -0.8631 1306134 ChemDiv3_004157 CN(C1CCCCC1)S(=O)(=O)C2CCS(=O)(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M22 compound treatment 0.19 -0.0035 -0.1 0.168 0.00104 0.06 -0.0308 -0.2656 3119874 ChemDiv3_004158 CC1CN(CC(C)O1)C2=NC(=O)/C(=C/c3ccccc3)/S2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M23 mock treatment 0.191 -0.0025 -0.07 0.16 -0.00696 -0.39 -0.3234 -0.825 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 M24 mock treatment 0.202 0.0085 0.24 0.173 0.00604 0.33 0.4094 0.9884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N01 compound treatment 0.255 0.0615 1.77 0.232 0.065 3.6 3.7979 0.9468 3023511 ChemDiv3_004159 O=C1S/C(=C\c2ccc(o2)N3CCOCC3)/C(=O)N1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N02 compound treatment 0.191 -0.0025 -0.07 0.155 -0.012 -0.66 -0.519 -0.7795 3119875 ChemDiv3_004160 CC1=[N+]([O-])C(C)(C)C(=[N+]1[O-])c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N03 compound treatment 0.205 0.0115 0.33 0.17 0.00304 0.17 0.3531 0.9504 3023512 ChemDiv3_004161 C1CCC2=C(C1)SC3=C(CCCC3)C2c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N04 compound treatment 0.202 0.0085 0.24 0.184 0.017 0.94 0.8397 0.8622 1863423 ChemDiv3_004162 CSc1cccc(NC(=O)c2cc3c(ccc4ccccc34)o2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N05 compound treatment 0.219 0.0255 0.73 0.196 0.029 1.61 1.6557 0.9372 3023514 ChemDiv3_004163 O=C(ON1C(=O)c2ccccc2C1=O)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N06 compound treatment 0.19 -0.0035 -0.1 0.17 0.00304 0.17 0.0474 0.2421 1713635 ChemDiv3_004164 COC(=O)C1=C(C)Nc2c(C1c3cccc(OCc4ccccc4)c3)c(=O)n(C)c(=O)n2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N07 compound treatment 0.196 0.0025 0.07 0.182 0.015 0.83 0.6392 0.7655 3023519 ChemDiv3_004165 CCCCS(=O)(=O)N=C1NCN(CCO)CN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N08 compound treatment 0.195 0.0015 0.04 0.167 3.57E-5 0.0 0.032 0.7387 3119876 ChemDiv3_004166 CC(C)(C)C1CCc2c(C1)sc3nc(oc(=O)c23)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N09 compound treatment 0.197 0.0035 0.1 0.204 0.037 2.05 1.5203 0.741 3119877 ChemDiv3_004167 CCOC(=O)c1c(NC(=O)CC2S/C(=N\CC)/N(CC)C2=O)sc3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N10 compound treatment 0.195 0.0015 0.04 0.168 0.00104 0.06 0.0711 0.9903 3023583 ChemDiv3_004168 COc1ccc(CNC(=N)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N11 compound treatment 0.186 -0.0075 -0.22 0.162 -0.00496 -0.27 -0.3471 -0.993 1550858 ChemDiv3_004169 CC1CCN(CC1)c2nnc(c3cccs3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N12 compound treatment 0.198 0.0045 0.13 0.189 0.022 1.22 0.9538 0.7779 1484112 ChemDiv3_004170 O=S(=O)(Nc1nc2ccccc2nc1NCCC3=CCCCC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N13 compound treatment 0.2 0.0065 0.19 0.176 0.00904 0.5 0.486 0.9103 1570344 ChemDiv3_004171 CCc1nc(n2nnc3cc(C)c(C)cc23)c4c5CCCCc5sc4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N14 compound treatment 0.193 -5.0E-4 -0.01 0.182 0.015 0.83 0.5781 0.6948 1352096 ChemDiv3_004172 CCOC(=O)c1c(C)n(C(C)C)c2ccc(OC(=O)c3ccccc3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N15 compound treatment 0.2 0.0065 0.19 0.184 0.017 0.94 0.799 0.8314 1652261 ChemDiv3_004173 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32C(=O)N(CO)c4ccccc43)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N16 compound treatment 0.232 0.0385 1.11 0.201 0.034 1.88 2.1163 0.9682 3023589 ChemDiv3_004174 CC(C)(C)c1cc2oc3CCCCc3c2c(/C=N/Cc4ccncc4)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N17 compound treatment 0.27 0.0765 2.2 0.259 0.092 5.09 5.1599 0.9299 1176412 ChemDiv3_004175 Cc1onc(c1C(=O)NC(=S)NCc2ccco2)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N18 compound treatment 0.194 5.0E-4 0.01 0.182 0.015 0.83 0.5984 0.7192 1286690 ChemDiv3_004176 CC1(C)CC(CC(=O)N2CCOCC2)(CCO1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N19 compound treatment 0.267 0.0735 2.12 0.218 0.051 2.82 3.4947 0.99 1350975 ChemDiv3_004177 Cc1nn(C(=O)c2cccnc2)c(c1Sc3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N20 compound treatment 0.195 0.0015 0.04 0.164 -0.00296 -0.16 -0.0854 -0.5035 3119878 ChemDiv3_004178 CCCN(CCC)CN1CC(Cn2c3ccccc3c4ccccc24)OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N21 compound treatment 0.198 0.0045 0.13 0.202 0.035 1.94 1.4625 0.7527 1867988 ChemDiv3_004179 CC1CC(c2ccccc2)c3cc(C)ccc3N1S(=O)(=O)c4cccc(Cl)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N22 compound treatment 0.2 0.0065 0.19 0.174 0.00704 0.39 0.4077 0.9438 3119879 ChemDiv3_004180 Clc1ccc(cc1)C(=O)NC(=N)NCc2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N23 mock treatment 0.192 -0.0015 -0.04 0.161 -0.00596 -0.33 -0.2639 -0.793 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 N24 mock treatment 0.184 -0.0095 -0.27 0.167 3.57E-5 0.0 -0.1922 -0.702 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O01 compound treatment 0.221 0.0275 0.79 0.212 0.045 2.49 2.3224 0.8882 3023594 ChemDiv3_004181 CSc1nnc(c(O)n1)c2ccccc2N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O02 compound treatment 0.202 0.0085 0.24 0.183 0.016 0.89 0.8006 0.8698 3119880 ChemDiv3_004182 NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O03 compound treatment 0.215 0.0215 0.62 0.194 0.027 1.5 1.4959 0.9239 3023659 ChemDiv3_004183 CCc1ccc2NC(=O)/C(=C/3\NC(=S)NC3=O)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O04 compound treatment 0.198 0.0045 0.13 0.176 0.00904 0.5 0.4452 0.862 1537162 ChemDiv3_004184 COCc1cc(C)nc2sc(C(=O)N)c(N)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O05 compound treatment 0.21 0.0165 0.48 0.191 0.024 1.33 1.2767 0.9039 3023662 ChemDiv3_004185 COc1cccc(/C=C/2\N=C(SC)SC2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O06 compound treatment 0.2 0.0065 0.19 0.172 0.00504 0.28 0.3295 0.9813 3119881 ChemDiv3_004186 COc1cc(OC)cc(c1)C(=O)N2CCN=C2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O07 compound treatment 0.215 0.0215 0.62 0.185 0.018 1.0 1.1438 0.9737 3023663 ChemDiv3_004187 CCN(CC)c1ccc(/C=C/2\N(C)C(=N)NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O08 compound treatment 0.224 0.0305 0.88 0.226 0.059 3.27 2.9313 0.8666 3119882 ChemDiv3_004188 CC(O)CN1C(=O)/C(=C/c2ccc(o2)c3ccc(Br)cc3)/C(=C(C#N)C1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O09 compound treatment 0.189 -0.0045 -0.13 0.181 0.014 0.78 0.4574 0.581 3023665 ChemDiv3_004189 CSC1=N/C(=C\c2ccc(Br)cc2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O10 compound treatment 0.189 -0.0045 -0.13 0.176 0.00904 0.5 0.2618 0.5069 1520777 ChemDiv3_004190 CN1C(=O)C(C2CC1(C)Oc3ccccc23)C(=O)NC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O11 compound treatment 0.193 -5.0E-4 -0.01 0.173 0.00604 0.33 0.226 0.676 1527053 ChemDiv3_004191 O=C(CN1CC(=O)Oc2ccccc12)OCC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O12 compound treatment 0.139 -0.0545 -1.57 0.116 -0.051 -2.82 -3.1047 -0.9618 3120033 ChemDiv3_004192 CCn1c2ccccc2c3cc(CNCCc4ccc(Cl)cc4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O13 compound treatment 0.184 -0.0095 -0.27 0.177 0.01 0.56 0.199 0.3215 1472912 ChemDiv3_004193 O=C(NC1(CCCCC1)C#N)c2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O14 compound treatment 0.234 0.0405 1.17 0.169 0.00204 0.11 0.9051 0.7718 3120034 ChemDiv3_004194 CCCN(CCC)C1=C(N(C)S(=O)(=O)c2ccccc12)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O15 compound treatment 0.268 0.0745 2.15 0.228 0.061 3.38 3.9063 0.9761 3120035 ChemDiv3_004195 CS(=O)(=O)N1N=C(CC1c2cc3ccccc3nc2Cl)c4ccc(Br)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O16 compound treatment 0.213 0.0195 0.56 0.214 0.047 2.6 2.2376 0.8404 1484690 ChemDiv3_004196 OC(=O)CCNc1ncnc2sc3CCCCc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O17 compound treatment 0.189 -0.0045 -0.13 0.17 0.00304 0.17 0.0271 0.1275 3120036 ChemDiv3_004197 C=CCN1[C@H]2CS(=O)(=O)C[C@H]2NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O18 compound treatment 0.187 -0.0065 -0.19 0.188 0.021 1.16 0.6905 0.5857 1564957 ChemDiv3_004198 CCOc1ccc(cc1)C2C3=C(CCCC3=O)NC4=C2C(=O)CCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O19 compound treatment 0.174 -0.0195 -0.56 0.167 3.57E-5 0.0 -0.396 -0.7046 3023723 ChemDiv3_004199 CC1=CS(=O)(=O)CC1Sc2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O20 compound treatment 0.244 0.0505 1.46 0.266 0.099 5.48 4.9039 0.8649 1479636 ChemDiv3_004200 Cc1oc(cc1COc2ccc3c4CCCCc4c(=O)oc3c2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O21 compound treatment 0.187 -0.0065 -0.19 0.174 0.00704 0.39 0.1428 0.3305 3023725 ChemDiv3_004201 Cc1nc2sc3CCCCc3c2c4nnc(SCC(=O)c5ccccc5)n14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O22 compound treatment 0.178 -0.0155 -0.45 0.152 -0.015 -0.83 -0.9014 -0.9581 3120037 ChemDiv3_004202 CC1CCC2(CC1)NN(C(=S)N2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O23 mock treatment 0.185 -0.0085 -0.24 0.162 -0.00496 -0.27 -0.3675 -0.9984 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 O24 mock treatment 0.195 0.0015 0.04 0.174 0.00704 0.39 0.3058 0.7808 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P01 compound treatment 0.265 0.0715 2.06 0.226 0.059 3.27 3.7669 0.9753 3120038 ChemDiv3_004203 COCCN1C(=O)N(C(=O)/C(=C\c2cc(C)n(c2C)c3ccncc3)/C1=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P02 compound treatment 0.209 0.0155 0.45 0.194 0.027 1.5 1.3736 0.8799 3023728 ChemDiv3_004204 CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P03 compound treatment 0.195 0.0015 0.04 0.165 -0.00196 -0.11 -0.0463 -0.3957 3023729 ChemDiv3_004205 COC(=O)c1ccc(OCC(O)Cn2c(C)[n+](C)c3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P04 compound treatment 0.205 0.0115 0.33 0.18 0.013 0.72 0.7444 0.9378 3120039 ChemDiv3_004206 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCN(CC3)C(=O)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P05 compound treatment 0.22 0.0265 0.76 0.223 0.056 3.1 2.7324 0.8557 3023733 ChemDiv3_004207 O=C(ON1C(=O)c2ccccc2C1=O)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P06 compound treatment 0.213 0.0195 0.56 0.194 0.027 1.5 1.4552 0.9106 1192417 ChemDiv3_004208 COc1cc(cc(OC)c1OC)C2C3=C(CCCC3=O)Nc4[nH]c(=O)[nH]c(=O)c24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P07 compound treatment 0.209 0.0155 0.45 0.2 0.033 1.83 1.6084 0.8548 3120040 ChemDiv3_004209 CC(=O)Nc1ccc(cc1)S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P08 compound treatment 0.203 0.0095 0.27 0.185 0.018 1.0 0.8992 0.869 3023735 ChemDiv3_004210 COC(=O)c1c(C)nn(c1NC(=O)C(C)Oc2ccc(Cl)cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P09 compound treatment 0.202 0.0085 0.24 0.202 0.035 1.94 1.544 0.7902 1521251 ChemDiv3_004211 Cc1cc2nnn(c3nc(C)nc4sc5CCCCc5c34)c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P10 compound treatment 0.201 0.0075 0.22 0.176 0.00904 0.5 0.5064 0.9297 3023737 ChemDiv3_004212 CSc1nc(C)cc(NC(=O)N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P11 compound treatment 0.215 0.0215 0.62 0.203 0.036 1.99 1.848 0.8851 1165643 ChemDiv3_004213 CC(C)(C)c1ccc(cc1)c2cc3ccccn3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P12 compound treatment 0.193 -5.0E-4 -0.01 0.189 0.022 1.22 0.8519 0.6987 1379043 ChemDiv3_004214 Fc1ccccc1Nc2nc3ccccc3nc2NS(=O)(=O)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P13 compound treatment 0.206 0.0125 0.36 0.196 0.029 1.61 1.3908 0.8447 3120041 ChemDiv3_004215 Cc1cc(C(=O)CSc2ncnc3sc4CCCCc4c23)c(C)n1Cc5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P14 compound treatment 0.258 0.0645 1.86 0.194 0.027 1.5 2.3723 0.9942 3024070 ChemDiv3_004216 CN1C(=O)/C(=C/Nc2cccc(Cl)c2)/c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P15 compound treatment 0.229 0.0355 1.02 0.197 0.03 1.66 1.8986 0.9729 1257595 ChemDiv3_004217 OC(=O)CSc1nnc-2c(OC3(CCCC3)Nc4ccccc42)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P16 compound treatment 0.212 0.0185 0.53 0.152 -0.015 -0.83 -0.2084 -0.2116 3024074 ChemDiv3_004218 CN1C(=O)/C(=C\Nc2cccc(CO)c2)/c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P17 compound treatment 0.208 0.0145 0.42 0.191 0.024 1.33 1.2359 0.8866 3120042 ChemDiv3_004219 Cc1ccc(Oc2ncnc3sccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P18 compound treatment 0.207 0.0135 0.39 0.192 0.025 1.39 1.2546 0.872 3024079 ChemDiv3_004220 CC1=N/C(=C/c2cc3ccccc3nc2Sc4ccc(C)cc4)/C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P19 compound treatment 0.202 0.0085 0.24 0.175 0.00804 0.44 0.4876 0.9606 1244804 ChemDiv3_004221 COc1ccc(cc1OC)C(=O)Nn2c(C)nnc2n3nc(C)cc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P20 compound treatment 0.207 0.0135 0.39 0.197 0.03 1.66 1.4503 0.8497 3120043 ChemDiv3_004222 CC(C)CN(CC(C)C)CN1CC(COc2ccccc2C)OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P21 compound treatment 0.201 0.0075 0.22 0.195 0.028 1.55 1.2497 0.7979 3023284 ChemDiv3_004223 COC(=O)C1=CN(C=C(C1c2cccc(OC)c2)C(=O)OC)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P22 compound treatment 0.24 0.0465 1.34 0.204 0.037 2.05 2.3967 0.9788 1820755 ChemDiv3_004224 O=C(CSc1nnnn1c2ccccc2)N3c4ccccc4CCc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P23 mock treatment 0.207 0.0135 0.39 0.2 0.033 1.83 1.5676 0.8388 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2012 P24 mock treatment 0.196 0.0025 0.07 0.205 0.038 2.1 1.5391 0.7309 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A01 compound treatment 0.244 0.0277 0.8 0.228 0.0339 1.88 1.8897 0.9274 1871572 ChemDiv3_004225 O=C(CSC(=S)N1CCCCC1)N2c3ccccc3CCc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A02 compound treatment 0.287 0.0707 2.04 0.266 0.0719 3.98 4.2528 0.9517 3120044 ChemDiv3_004226 CCOc1ccc2cc(C3CC(=NN3S(=O)(=O)c4ccccc4)c5ccco5)c(Cl)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A03 compound treatment 0.314 0.0977 2.81 0.21 0.0159 0.88 2.6121 0.8858 1572427 ChemDiv3_004227 Cc1nn2c(c1C(=S)Nc3ccccc3)n(C)c4ccccc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A04 compound treatment 0.216 -3.44E-4 -0.01 0.217 0.0229 1.27 0.8887 0.7016 1416443 ChemDiv3_004228 OC1CCC(CC1)n2c(nc(=S)c3CCCCc32)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A05 compound treatment 0.217 6.56E-4 0.02 0.198 0.00389 0.22 0.1657 0.7663 1490702 ChemDiv3_004229 CS(=O)(=O)c1ccc2nc(NC(=O)Oc3ccccc3)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A06 compound treatment 0.203 -0.0133 -0.38 0.205 0.0109 0.6 0.1542 0.2157 3023292 ChemDiv3_004230 Cc1[nH]c2ccccc2c1C(Nc3ccccn3)c4ccc(cc4)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A07 compound treatment 0.187 -0.0293 -0.85 0.176 -0.0181 -1.0 -1.3065 -0.9964 3120045 ChemDiv3_004231 Cn1c(=N)n(CCOc2ccccc2Cl)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A08 compound treatment 0.26 0.0437 1.26 0.25 0.0559 3.09 3.0765 0.9215 1873167 ChemDiv3_004232 CC(Nc1cc(C)c(C#N)c2nc3ccccc3n12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A09 compound treatment 0.274 0.0577 1.66 0.238 0.0439 2.43 2.8923 0.9829 3023296 ChemDiv3_004233 CCn1c2/C(=N/O)/CCCc2c3cc(ccc13)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A10 compound treatment 0.254 0.0377 1.09 0.234 0.0399 2.21 2.3282 0.9466 1873230 ChemDiv3_004234 COc1ccc(CCNc2c(CC=C)c(C)c(C#N)c3nc4ccccc4n23)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A11 compound treatment 0.25 0.0337 0.97 0.208 0.0139 0.77 1.2295 0.9934 3023348 ChemDiv3_004235 O/N=C/1\C(=O)N(CN2CCCCC2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A12 compound treatment 0.207 -0.00934 -0.27 0.198 0.00389 0.22 -0.0381 -0.1106 1286346 ChemDiv3_004236 COc1ccc(cc1)c2nn(cc2C(=O)N(C)C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A13 compound treatment 0.258 0.0417 1.2 0.236 0.0419 2.32 2.488 0.9531 1242885 ChemDiv3_004237 O=C(N1CCCCC1)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A14 compound treatment 0.214 -0.00234 -0.07 0.2 0.00589 0.33 0.1828 0.5489 1191358 ChemDiv3_004238 CCOC(=O)Nc1cc(C(=O)OCC)c(C)nc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A15 compound treatment 0.223 0.00666 0.19 0.21 0.0159 0.88 0.7575 0.8416 1469246 ChemDiv3_004239 CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A16 compound treatment 0.244 0.0277 0.8 0.219 0.0249 1.38 1.5376 0.9662 1401727 ChemDiv3_004240 CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A17 compound treatment 0.19 -0.0263 -0.76 0.211 0.0169 0.93 0.124 0.103 1494565 ChemDiv3_004241 COc1ccc(cc1)C(C2=C(O)CC(C)(C)CC2=O)c3c(C)[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A18 compound treatment 0.18 -0.0363 -1.05 0.182 -0.0121 -0.67 -1.2144 -0.9767 1028707 ChemDiv3_004242 C(N1CCN(Cc2c[nH]c3ccccc23)CC1)c4c[nH]c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A19 compound treatment 0.23 0.0137 0.39 0.226 0.0319 1.76 1.5261 0.8441 1584523 ChemDiv3_004243 COc1ccc(cc1OC)c2n[nH]c(=S)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A20 compound treatment 0.209 -0.00734 -0.21 0.189 -0.00511 -0.28 -0.3495 -0.9899 1669366 ChemDiv3_004244 COc1ccc(cc1)c2nc3ccccc3n2CCOc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A21 compound treatment 0.227 0.0107 0.31 0.208 0.0139 0.77 0.7607 0.919 3023360 ChemDiv3_004245 Cc1ccc(NC(=O)CC(NCC2CCCO2)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A22 compound treatment 0.223 0.00666 0.19 0.192 -0.00211 -0.12 0.0532 0.2371 1639148 ChemDiv3_004246 Brc1ccc(NC(=O)CCNS(=O)(=O)c2ccccc2)c(c1)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A23 mock treatment 0.251 0.0347 1.0 0.179 -0.0151 -0.84 0.1153 0.0885 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 A24 mock treatment 0.238 0.0217 0.62 0.253 0.0589 3.26 2.7455 0.8275 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B01 compound treatment 0.334 0.118 3.39 0.335 0.141 7.8 7.9102 0.9305 1208457 ChemDiv3_004247 Cc1ccc(cc1C)C(=O)COC(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B02 compound treatment 0.238 0.0217 0.62 0.239 0.0449 2.48 2.1978 0.8581 3023400 ChemDiv3_004248 Cc1ccc(cc1)C(=O)/C=C/2\NC(=NC2=O)NS(=O)(=O)c3ccc(N)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B03 compound treatment 0.182 -0.0343 -0.99 0.192 -0.00211 -0.12 -0.7824 -0.785 3120180 ChemDiv3_004249 CC(NC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC4CCCO4)c1=N)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B04 compound treatment 0.201 -0.0153 -0.44 0.217 0.0229 1.27 0.5829 0.4345 3120181 ChemDiv3_004250 CCC1CCc2nc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(N)c3cc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B05 compound treatment 0.21 -0.00634 -0.18 0.214 0.0199 1.1 0.649 0.5817 3023403 ChemDiv3_004251 CCCn1c(=N)c(cc2c(=O)n3cc(C)ccc3nc12)C(=O)NC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B06 compound treatment 0.226 0.00966 0.28 0.205 0.0109 0.6 0.623 0.9384 3120182 ChemDiv3_004252 Cn1cc(C2Nc3sc4CCCCc4c3C(=N2)O)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B07 compound treatment 0.184 -0.0323 -0.93 0.183 -0.0111 -0.61 -1.0937 -0.9796 3023406 ChemDiv3_004253 CCN/1C(=O)C(S\C1=N\c2ccc(cc2)C(=O)OC)C(O)c3cc(OC)ccc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B08 compound treatment 0.245 0.0287 0.83 0.243 0.0489 2.71 2.4969 0.8828 3120183 ChemDiv3_004254 COc1cc(/C=C/2\NC(=S)N(C)C2=O)ccc1OCc3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B09 compound treatment 0.211 -0.00534 -0.15 0.189 -0.00511 -0.28 -0.3087 -0.9593 1671194 ChemDiv3_004255 Cc1cccc(c1)C(=O)Nc2nc3CC(C)(C)CC(=O)c3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B10 compound treatment 0.205 -0.0113 -0.33 0.192 -0.00211 -0.12 -0.3136 -0.9035 3120184 ChemDiv3_004256 OC(=O)CCc1nc2cc(ccc2[nH]1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B11 compound treatment 0.203 -0.0133 -0.38 0.192 -0.00211 -0.12 -0.3544 -0.8818 3120185 ChemDiv3_004257 FC(F)(F)c1cc(nc(n1)S(=O)(=O)Cc2cccc(Cl)c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B12 compound treatment 0.222 0.00566 0.16 0.202 0.00789 0.44 0.4241 0.9098 1719820 ChemDiv3_004258 CC1(C)C2CCC1(C)c3c2c(nn3c4ccccc4)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B13 compound treatment 0.203 -0.0133 -0.38 0.194 -1.07E-4 -0.01 -0.2761 -0.7179 3120186 ChemDiv3_004259 C=CCN1C2=NC(=O)CN2c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B14 compound treatment 0.205 -0.0113 -0.33 0.213 0.0189 1.05 0.508 0.4638 1317554 ChemDiv3_004260 CC(C)(C)Nc1nc2nonc2nc1NC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B15 compound treatment 0.218 0.00166 0.05 0.211 0.0169 0.93 0.6947 0.7423 3120187 ChemDiv3_004261 CCCn1c(SCCCc2ccccc2)nc3n(C)c(=O)[nH]c(=O)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B16 compound treatment 0.249 0.0327 0.94 0.251 0.0569 3.15 2.8914 0.88 3120188 ChemDiv3_004262 COC(=O)c1ccc(cc1)[C@@H]2Nc3c(C)cccc3[C@@H]4C=CC[C@@H]42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B17 compound treatment 0.185 -0.0313 -0.9 0.201 0.00689 0.38 -0.3691 -0.3764 1361311 ChemDiv3_004263 CCOC(=O)c1cc2c(C)n(c(C)c2cc(C(=O)OCC)c1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B18 compound treatment 0.204 -0.0123 -0.36 0.221 0.0269 1.49 0.8006 0.5233 3120189 ChemDiv3_004264 OC(=O)c1ccc(CSc2nnc(COc3ccc(Cl)cc3Cl)o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B19 compound treatment 0.224 0.00766 0.22 0.196 0.00189 0.1 0.2301 0.942 1150810 ChemDiv3_004265 COc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B20 compound treatment 0.199 -0.0173 -0.5 0.214 0.0199 1.1 0.4248 0.3514 3120190 ChemDiv3_004266 S=C(Nc1ccc2nsnc2c1)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B21 compound treatment 0.213 -0.00334 -0.1 0.202 0.00789 0.44 0.2407 0.5381 3120191 ChemDiv3_004267 NC(=O)c1c(NCCO)nc(cc1C(F)(F)F)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B22 compound treatment 0.253 0.0367 1.06 0.25 0.0559 3.09 2.9338 0.8977 3023474 ChemDiv3_004268 OC(=O)c1ccc(cc1)N2N=C(/C(=C/c3ccc(OC(=O)c4cccs4)cc3)/C2=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B23 mock treatment 0.215 -0.00134 -0.04 0.199 0.00489 0.27 0.164 0.5998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 B24 mock treatment 0.228 0.0117 0.34 0.235 0.0409 2.26 1.8375 0.8033 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C01 compound treatment 0.215 -0.00134 -0.04 0.197 0.00289 0.16 0.0858 0.521 3023414 ChemDiv3_004269 Cc1cc(O)nc(NC(=N)Nc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C02 compound treatment 0.126 -0.0903 -2.6 0.131 -0.0631 -3.49 -4.3103 -0.9896 3120192 ChemDiv3_004270 Cc1ccc(cc1)C2=NN(C(C2)c3ccc4nccnc4c3)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C03 compound treatment 0.182 -0.0343 -0.99 0.194 -1.07E-4 -0.01 -0.7041 -0.7113 3023419 ChemDiv3_004271 COc1ccc(C=C2C(=O)OC(C)(OC2=O)C(C)(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C04 compound treatment 0.184 -0.0323 -0.93 0.186 -0.00811 -0.45 -0.9764 -0.9438 1343660 ChemDiv3_004272 NS(=O)(=O)c1ccc(CCn2c(nc(=S)c3CCCCc32)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C05 compound treatment 0.192 -0.0243 -0.7 0.193 -0.00111 -0.06 -0.5395 -0.7659 1645275 ChemDiv3_004273 CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc3cc(C)ccc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C06 compound treatment 0.219 0.00266 0.08 0.215 0.0209 1.16 0.8715 0.7523 3120193 ChemDiv3_004274 COc1cccc(c1)C(Nc2ccccn2)c3c(C)[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C07 compound treatment 0.163 -0.0533 -1.54 0.159 -0.0351 -1.94 -2.4607 -0.9933 1260066 ChemDiv3_004275 N=c1n(CCOc2ccccc2)c3ccccc3n1Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C08 compound treatment 0.183 -0.0333 -0.96 0.17 -0.0241 -1.33 -1.6227 -0.9871 1873175 ChemDiv3_004276 CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C09 compound treatment 0.22 0.00366 0.11 0.216 0.0219 1.21 0.9311 0.7657 3120194 ChemDiv3_004277 N#CCCN1CCn2c3ccc(cc3c4cccc1c24)C5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C10 compound treatment 0.198 -0.0183 -0.53 0.19 -0.00411 -0.23 -0.5345 -0.9289 3120195 ChemDiv3_004278 CC1CCN(CC1)c2ncnc3n(Cc4ccc(Cl)cc4)ncc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C11 compound treatment 0.144 -0.0723 -2.09 0.163 -0.0311 -1.72 -2.6914 -0.9955 3023477 ChemDiv3_004279 COc1cc(ccc1O)c2nc3c([nH]2)c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C12 compound treatment 0.225 0.00866 0.25 0.261 0.0669 3.7 2.7935 0.7531 3120196 ChemDiv3_004280 COc1ccc(cc1OC)c2nn(cc2C(=O)Oc3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C13 compound treatment 0.23 0.0137 0.39 0.241 0.0469 2.59 2.113 0.8052 1388153 ChemDiv3_004281 Cc1ccc(NC(=O)N2c3ccccc3Sc4ccccc24)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C14 compound treatment 0.132 -0.0843 -2.43 0.131 -0.0631 -3.49 -4.188 -0.9843 3120197 ChemDiv3_004282 COC(=O)c1ccc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C15 compound treatment 0.189 -0.0273 -0.79 0.183 -0.0111 -0.61 -0.9918 -0.9924 1407736 ChemDiv3_004283 COC(=O)c1c(C)c(C)sc1NC(=O)CC2Nc3cc(C)c(C)cc3NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C16 compound treatment 0.392 0.176 5.06 0.337 0.143 7.91 9.1705 0.9768 3023484 ChemDiv3_004284 CC/1=NN(C(=O)\C1=C/C=C\c2ccccc2)c3ccc(cc3)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C17 compound treatment 0.153 -0.0633 -1.83 0.153 -0.0411 -2.27 -2.8993 -0.9941 1706298 ChemDiv3_004285 CCOC(=O)c1c(C)oc2c1c3CN(CCc4ccccc4)COc3c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C18 compound treatment 0.201 -0.0153 -0.44 0.199 0.00489 0.27 -0.1213 -0.2339 1247453 ChemDiv3_004286 CCOC(=O)c1ccc(NCc2ccc(cc2)N(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C19 compound treatment 0.164 -0.0523 -1.51 0.163 -0.0311 -1.72 -2.2838 -0.9978 1444763 ChemDiv3_004287 CCOC(=O)c1c(C)n(c2ccc(C)cc2)c3ccc(OCC(O)CNCC4CCCO4)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C20 compound treatment 0.149 -0.0673 -1.94 0.154 -0.0401 -2.22 -2.9417 -0.9978 3024350 ChemDiv3_004288 Nc1ccc(cc1)c2nc3ccccc3n2CCCOc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C21 compound treatment 0.192 -0.0243 -0.7 0.185 -0.00911 -0.5 -0.8524 -0.9868 3024351 ChemDiv3_004289 Cc1cc(C)cc(NC(=O)CC(NCc2cccnc2)C(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C22 compound treatment 0.216 -3.44E-4 -0.01 0.228 0.0339 1.88 1.319 0.7034 1315276 ChemDiv3_004290 CC(C)(C)SCC(O)Cn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C23 mock treatment 0.192 -0.0243 -0.7 0.182 -0.0121 -0.67 -0.9698 -0.9997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 C24 mock treatment 0.229 0.0127 0.36 0.208 0.0139 0.77 0.8015 0.942 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D01 compound treatment 0.26 0.0437 1.26 0.206 0.0119 0.66 1.355 0.9543 3024352 ChemDiv3_004291 OC(=O)c1ccc(cc1)c2nnc(o2)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D02 compound treatment 0.216 -3.44E-4 -0.01 0.207 0.0129 0.71 0.4974 0.6972 3024353 ChemDiv3_004292 OC1=C(C(=O)c2ccc(F)cc2)C3(OC1=O)C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D03 compound treatment 0.202 -0.0143 -0.41 0.204 0.00989 0.55 0.0947 0.1381 3024354 ChemDiv3_004293 COC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC=C)c1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D04 compound treatment 0.151 -0.0653 -1.88 0.151 -0.0431 -2.39 -3.0183 -0.9932 3024355 ChemDiv3_004294 CN1CCc2nc(SCc3cccc(Cl)c3)c(C#N)cc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D05 compound treatment 0.158 -0.0583 -1.68 0.139 -0.0551 -3.05 -3.3451 -0.9607 3120198 ChemDiv3_004295 CCCn1c(=N)c(cc2c(=O)n3ccccc3nc12)C(=O)NCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D06 compound treatment 0.187 -0.0293 -0.85 0.174 -0.0201 -1.11 -1.3847 -0.9908 3024356 ChemDiv3_004296 CCc1ccc(Nc2cc(=O)oc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D07 compound treatment 0.257 0.0407 1.17 0.248 0.0539 2.98 2.9371 0.9167 3120199 ChemDiv3_004297 O=S(=O)(Nc1ccccc1)c2ccc3oc4ccc(cc4c3c2)S(=O)(=O)Nc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D08 compound treatment 0.21 -0.00634 -0.18 0.192 -0.00211 -0.12 -0.2117 -0.9764 3024357 ChemDiv3_004298 CC(Sc1nc2ccc(Br)cc2[nH]1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D09 compound treatment 0.261 0.0447 1.29 0.235 0.0409 2.26 2.51 0.9643 3117747 ChemDiv3_004299 O=C(Nc1ccc(cc1)S(=O)(=O)NCCc2ccccc2)C3c4ccccc4Oc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D10 compound treatment 0.192 -0.0243 -0.7 0.192 -0.00211 -0.12 -0.5786 -0.8134 3024358 ChemDiv3_004300 COC(=O)c1ccccc1NC(=O)CSc2nnc(CSc3nc(C)cc(C)n3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D11 compound treatment 0.201 -0.0153 -0.44 0.2 0.00589 0.33 -0.0822 -0.1495 3117748 ChemDiv3_004301 COc1ccc(OC)c2c(cc(nc12)C(F)(F)F)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D12 compound treatment 0.2 -0.0163 -0.47 0.183 -0.0111 -0.61 -0.7677 -0.9914 3024359 ChemDiv3_004302 CCOC(=O)CC1=NN=C(N)SC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D13 compound treatment 0.195 -0.0213 -0.62 0.181 -0.0131 -0.73 -0.9478 -0.9966 3117749 ChemDiv3_004303 CN(C)CCCn1c(=N)n(CC(O)C(C)(C)C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D14 compound treatment 0.208 -0.00834 -0.24 0.203 0.00889 0.49 0.1779 0.3248 1785039 ChemDiv3_004304 CCOC(=O)/C=C/1\CC(=O)Nc2cc(C)c(C)cc2N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D15 compound treatment 0.257 0.0407 1.17 0.24 0.0459 2.54 2.6241 0.9383 3117750 ChemDiv3_004305 Fc1ccc(cc1)C(=O)N2CCCCC(Sc3ncnc4sc5CCCc5c34)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D16 compound treatment 0.211 -0.00534 -0.15 0.209 0.0149 0.82 0.4738 0.5652 3117751 ChemDiv3_004306 COc1cc(/C=C\2/C(=O)ON=C2c3ccccc3)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D17 compound treatment 0.183 -0.0333 -0.96 0.17 -0.0241 -1.33 -1.6227 -0.9871 1307290 ChemDiv3_004307 Oc1c(ccc2cccnc12)C(N3CCCCC3)c4ccccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D18 compound treatment 0.194 -0.0223 -0.64 0.192 -0.00211 -0.12 -0.5378 -0.8218 3117752 ChemDiv3_004308 Cn1c(=O)n(C)c2cc(/C=C\3/NC(=O)NC3=O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D19 compound treatment 0.24 0.0237 0.68 0.223 0.0289 1.6 1.6125 0.9278 1180264 ChemDiv3_004309 OC(CN1C(=O)c2ccccc2S1(=O)=O)Cn3c4ccccc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D20 compound treatment 0.196 -0.0203 -0.59 0.202 0.00789 0.44 -0.1058 -0.1447 3024361 ChemDiv3_004310 CCN(CC)C(=S)Nc1ccc2nsnc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D21 compound treatment 0.195 -0.0213 -0.62 0.187 -0.00711 -0.39 -0.7131 -0.9766 1118442 ChemDiv3_004311 Fc1cn(C2CCCO2)c(=O)n(Cc3ccc(Cl)cc3)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D22 compound treatment 0.191 -0.0253 -0.73 0.19 -0.00411 -0.23 -0.6772 -0.8852 3117753 ChemDiv3_004312 Cc1ccc(cc1)C2=NCN(C(=S)N2)c3ccc(cc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D23 mock treatment 0.213 -0.00334 -0.1 0.185 -0.00911 -0.5 -0.4245 -0.8274 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 D24 mock treatment 0.227 0.0107 0.31 0.191 -0.00311 -0.17 0.0956 0.2717 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E01 compound treatment 0.201 -0.0153 -0.44 0.198 0.00389 0.22 -0.1604 -0.3261 3117754 ChemDiv3_004313 COCc1cc(=O)[nH]c(N/C(=N/C(=O)c2ccc(C)cc2)/Nc3cccc(Cl)c3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E02 compound treatment 0.259 0.0427 1.23 0.256 0.0619 3.42 3.2909 0.9044 3024362 ChemDiv3_004314 CCS(=O)(=O)N1N=C(CC1c2cc3cc4OCCOc4cc3nc2Cl)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E03 compound treatment 0.174 -0.0423 -1.22 0.175 -0.0191 -1.06 -1.6105 -0.9974 1488515 ChemDiv3_004315 Cc1c(N)c2c3CCCCc3sc2nc1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E04 compound treatment 0.229 0.0127 0.36 0.226 0.0319 1.76 1.5057 0.8356 3117755 ChemDiv3_004316 Cc1ccc(cc1)S(=O)(=O)NC2C(Sc3ccccn3)c4cccc5cccc2c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E05 compound treatment 0.189 -0.0273 -0.79 0.188 -0.00611 -0.34 -0.7962 -0.9285 1192256 ChemDiv3_004317 CCn1cc(C(=O)O)c(=O)c2cc(F)c(F)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E06 compound treatment 0.177 -0.0393 -1.13 0.183 -0.0111 -0.61 -1.2364 -0.9586 3024363 ChemDiv3_004318 CCOC(=S)SCc1cn2ccc(C)cc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E07 compound treatment 0.232 0.0157 0.45 0.221 0.0269 1.49 1.3712 0.8819 3117756 ChemDiv3_004319 CCC(C)c1ccc(NC(=O)C2CN(C(=O)C2)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E08 compound treatment 0.186 -0.0303 -0.87 0.177 -0.0171 -0.95 -1.2877 -0.9992 3024364 ChemDiv3_004320 Cc1c(Cc2ccc(Cl)cc2)c(=O)n3c4ccccc4[nH]c3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E09 compound treatment 0.201 -0.0153 -0.44 0.199 0.00489 0.27 -0.1213 -0.2339 3117757 ChemDiv3_004321 Cc1cc(C)c2c(n1)sc3c(SCc4ccccc4)nc(C)nc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E10 compound treatment 0.198 -0.0183 -0.53 0.197 0.00289 0.16 -0.2607 -0.4719 3117758 ChemDiv3_004322 Cc1ccc(s1)S(=O)(=O)N2CCC(CC2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E11 compound treatment 0.212 -0.00434 -0.13 0.202 0.00789 0.44 0.2203 0.4849 1202603 ChemDiv3_004323 O=C(Nc1cccc2CCCCc12)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E12 compound treatment 0.208 -0.00834 -0.24 0.22 0.0259 1.43 0.843 0.5803 3117759 ChemDiv3_004324 COC(=O)c1cn(nc1c2cccnc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E13 compound treatment 0.193 -0.0233 -0.67 0.19 -0.00411 -0.23 -0.6364 -0.8962 3117760 ChemDiv3_004325 Cc1ccccc1n2c(S)nc3nc4CCCCc4cc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E14 compound treatment 0.203 -0.0133 -0.38 0.205 0.0109 0.6 0.1542 0.2157 3024365 ChemDiv3_004326 O=C(OCCNC1=NS(=O)(=O)c2ccccc12)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E15 compound treatment 0.204 -0.0123 -0.36 0.207 0.0129 0.71 0.2528 0.3172 1253252 ChemDiv3_004327 COc1ccc(cc1)C2C3C(ON2c4ccccc4)C(=O)NC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E16 compound treatment 0.211 -0.00534 -0.15 0.2 0.00589 0.33 0.1216 0.3373 3024366 ChemDiv3_004328 CCCCC1(C)OC(=O)C(=Cc2ccc(OCC)c(OC)c2)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E17 compound treatment 0.166 -0.0503 -1.45 0.162 -0.0321 -1.78 -2.2822 -0.995 1304057 ChemDiv3_004329 CCCCN1COc2c(C1)cc(Cl)c3cccnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E18 compound treatment 0.213 -0.00334 -0.1 0.202 0.00789 0.44 0.2407 0.5381 1268625 ChemDiv3_004330 CC(C)Oc1ccc(NP(=O)(C)Oc2cc(C)cc(C)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E19 compound treatment 0.204 -0.0123 -0.36 0.203 0.00889 0.49 0.0964 0.1587 1125399 ChemDiv3_004331 O=C1CC(=O)N(N1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E20 compound treatment 0.277 0.0607 1.75 0.251 0.0569 3.15 3.4621 0.9615 1655164 ChemDiv3_004332 COC(=O)c1ccc(cc1)N2C(=O)C3ON(C(C3C2=O)c4ccc(F)cc4)c5ccccc5C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E21 compound treatment 0.193 -0.0233 -0.67 0.19 -0.00411 -0.23 -0.6364 -0.8962 3024367 ChemDiv3_004333 Cc1c(Cl)cccc1NC(=O)CC(NCc2ccccn2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E22 compound treatment 0.235 0.0187 0.54 0.228 0.0339 1.88 1.7063 0.8746 3117761 ChemDiv3_004334 CN(C)c1ccc(cc1)C2CC(=NN2S(=O)(=O)C)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E23 mock treatment 0.197 -0.0193 -0.56 0.189 -0.00511 -0.28 -0.594 -0.9504 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 E24 mock treatment 0.206 -0.0103 -0.3 0.192 -0.00211 -0.12 -0.2933 -0.9161 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F01 compound treatment 0.227 0.0107 0.31 0.215 0.0209 1.16 1.0346 0.865 3024368 ChemDiv3_004335 Cc1cc(/C=N/n2cnnc2)c(C)n1c3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F02 compound treatment 0.207 -0.00934 -0.27 0.191 -0.00311 -0.17 -0.312 -0.9765 3117762 ChemDiv3_004336 CN(C)C(=N)c1nn[nH]c1SCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F03 compound treatment 0.129 -0.0873 -2.52 0.214 0.0199 1.1 -1.0018 -0.3646 1558689 ChemDiv3_004337 C=CCn1c(=N)c(C#N)cc2c(=O)n3ccccc3nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F04 compound treatment 0.185 -0.0313 -0.9 0.183 -0.0111 -0.61 -1.0734 -0.9824 3117763 ChemDiv3_004338 Cc1cc(nc2sc(C(=O)c3cccc(Cl)c3)c(N)c12)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F05 compound treatment 0.136 -0.0803 -2.32 0.17 -0.0241 -1.33 -2.5806 -0.9657 3117764 ChemDiv3_004339 CCCn1c(=N)c(cc2c(=O)n3ccccc3nc12)C(=O)NC4CCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F06 compound treatment 0.215 -0.00134 -0.04 0.208 0.0139 0.77 0.5162 0.6706 3024369 ChemDiv3_004340 Cc1cc(C)cc(Nc2cc(=O)oc3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F07 compound treatment 0.233 0.0167 0.48 0.221 0.0269 1.49 1.3916 0.8901 3024370 ChemDiv3_004341 CNS(=O)(=O)c1ccc2oc3ccc(cc3c2c1)S(=O)(=O)NC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F08 compound treatment 0.196 -0.0203 -0.59 0.189 -0.00511 -0.28 -0.6144 -0.944 3117765 ChemDiv3_004342 CCCOc1ccc(OCCSc2nc(=O)cc(N)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F09 compound treatment 0.195 -0.0213 -0.62 0.19 -0.00411 -0.23 -0.5957 -0.9083 3117766 ChemDiv3_004343 Cc1ccc(NC(=N)Nc2nc(cc(n2)C(F)(F)F)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F10 compound treatment 0.206 -0.0103 -0.3 0.199 0.00489 0.27 -0.0194 -0.0481 3024371 ChemDiv3_004344 Cc1cc(C)nc(SCc2nnc(SC/C=C/c3ccccc3)o2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F11 compound treatment 0.186 -0.0303 -0.87 0.185 -0.00911 -0.5 -0.9747 -0.9657 3117767 ChemDiv3_004345 CCOc1ccc(NC(=N)Nc2nc(cc(n2)C(F)(F)F)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F12 compound treatment 0.205 -0.0113 -0.33 0.199 0.00489 0.27 -0.0398 -0.0937 3024372 ChemDiv3_004346 CCOC(=O)Cc1csc(n1)/C(=N/O)/C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F13 compound treatment 0.255 0.0387 1.11 0.25 0.0559 3.09 2.9746 0.9049 3117768 ChemDiv3_004347 COC(=O)c1c(F)c(F)c(Oc2ccc(Cl)cc2)c(F)c1N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F14 compound treatment 0.268 0.0517 1.49 0.26 0.0659 3.65 3.6308 0.922 1296118 ChemDiv3_004348 CC(Nc1nc2nonc2nc1NC(C)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F15 compound treatment 0.331 0.115 3.3 0.32 0.126 6.97 7.2622 0.9419 3024373 ChemDiv3_004349 Clc1ccccc1C(=O)Oc2ccccc2/C=C\3/N=C4CCCCCN4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F16 compound treatment 0.222 0.00566 0.16 0.216 0.0219 1.21 0.9718 0.7951 3117910 ChemDiv3_004350 O=C/1ON=C(\C1=C/c2ccc3OCOc3c2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F17 compound treatment 0.216 -3.44E-4 -0.01 0.197 0.00289 0.16 0.1062 0.6621 1675128 ChemDiv3_004351 CC1=C(C(c2ccncc2)n3ncnc3N1)C(=O)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F18 compound treatment 0.245 0.0287 0.83 0.239 0.0449 2.48 2.3404 0.8941 3117911 ChemDiv3_004352 COc1cc(/C=C/2\C(=NOC2=O)C)cc(Cl)c1OCc3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F19 compound treatment 0.201 -0.0153 -0.44 0.192 -0.00211 -0.12 -0.3952 -0.864 3117912 ChemDiv3_004353 CC(C)CNS(=O)(=O)c1ccccc1C(=O)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F20 compound treatment 0.185 -0.0313 -0.9 0.184 -0.0101 -0.56 -1.0342 -0.9734 3024374 ChemDiv3_004354 S=C(NCCC1=CCCCC1)Nc2ccc3nsnc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F21 compound treatment 0.198 -0.0183 -0.53 0.179 -0.0151 -0.84 -0.9649 -0.9756 1516017 ChemDiv3_004355 Clc1ccc(CN2C(=O)c3ccccc3S2(=O)=O)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F22 compound treatment 0.203 -0.0133 -0.38 0.199 0.00489 0.27 -0.0805 -0.1712 3024375 ChemDiv3_004356 C(Sc1nnc(o1)c2cccnc2)/C=C/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F23 mock treatment 0.215 -0.00134 -0.04 0.183 -0.0111 -0.61 -0.4619 -0.7502 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 F24 mock treatment 0.242 0.0257 0.74 0.209 0.0149 0.82 1.1056 0.9985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G01 compound treatment 0.224 0.00766 0.22 0.199 0.00489 0.27 0.3475 0.9949 1561444 ChemDiv3_004357 COC(=O)C1=C(C)NC2=C(C1c3ccc(OC)cc3)C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G02 compound treatment 0.192 -0.0243 -0.7 0.184 -0.0101 -0.56 -0.8916 -0.9937 3024376 ChemDiv3_004358 Cc1ccc2cc(C3CC(=NN3S(=O)(=O)C)c4ccco4)c(=O)[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G03 compound treatment 0.211 -0.00534 -0.15 0.21 0.0159 0.88 0.5129 0.5745 3117913 ChemDiv3_004359 COc1ccccc1NC(=O)C(NC(=O)c2ccccc2NC(=O)c3ccccc3)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G04 compound treatment 0.261 0.0447 1.29 0.249 0.0549 3.04 3.0578 0.927 1365443 ChemDiv3_004360 Cc1ccc(cc1)S(=O)(=O)NCC(O)Cn2c3ccccc3c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G05 compound treatment 0.179 -0.0373 -1.08 0.184 -0.0101 -0.56 -1.1565 -0.9535 1229059 ChemDiv3_004361 CCOC(=O)c1cn(CC)c2cc(F)c(F)cc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G06 compound treatment 0.174 -0.0423 -1.22 0.171 -0.0231 -1.28 -1.767 -0.9997 3117914 ChemDiv3_004362 CC(=O)N1CN(Cc2ccccc2)Cc3c4CCCCc4sc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G07 compound treatment 0.167 -0.0493 -1.42 0.179 -0.0151 -0.84 -1.5967 -0.9679 3024377 ChemDiv3_004363 Clc1ccc(Sc2c(nc3ncccn23)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G08 compound treatment 0.206 -0.0103 -0.3 0.199 0.00489 0.27 -0.0194 -0.0481 3117915 ChemDiv3_004364 CCCc1cc(N2CCN(CC2)c3ccccc3)n4c5ccccc5nc4c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G09 compound treatment 0.202 -0.0143 -0.41 0.193 -0.00111 -0.06 -0.3357 -0.8031 3024378 ChemDiv3_004365 COc1ccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G10 compound treatment 0.308 0.0917 2.64 0.295 0.101 5.58 5.8153 0.9416 3024435 ChemDiv3_004366 Clc1ccc(Cn2cccc2/C=C\3/C(=N)N4C=CSC4=NC3=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G11 compound treatment 0.234 0.0177 0.51 0.219 0.0249 1.38 1.3338 0.9084 1393315 ChemDiv3_004367 COc1ccc(NC(=O)N2c3ccccc3Sc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G12 compound treatment 0.225 0.00866 0.25 0.228 0.0339 1.88 1.5024 0.7942 3024436 ChemDiv3_004368 N(=c/1\oc2ccccc2cc1c3nc4ccccc4[nH]3)\c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G13 compound treatment 0.213 -0.00334 -0.1 0.21 0.0159 0.88 0.5536 0.6259 3024437 ChemDiv3_004369 CCC1(C)Cc2nc3nc(SCC(=O)c4ccccc4)n(Cc5ccccc5)c(=O)c3cc2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G14 compound treatment 0.197 -0.0193 -0.56 0.204 0.00989 0.55 -0.0072 -0.0092 3024438 ChemDiv3_004370 Cc1cc(C(=O)OCCN2CCN(CC2)C3=NS(=O)(=O)c4ccccc34)c5ccccc5n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G15 compound treatment 0.285 0.0687 1.98 0.281 0.0869 4.81 4.7989 0.923 1264788 ChemDiv3_004371 COc1ccc(cc1)C2C3C(ON2c4ccc(Cl)cc4)C(=O)N(C(C)C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G16 compound treatment 0.227 0.0107 0.31 0.215 0.0209 1.16 1.0346 0.865 3117916 ChemDiv3_004372 CCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G17 compound treatment 0.119 -0.0973 -2.81 0.11 -0.0841 -4.65 -5.2745 -0.9707 1307836 ChemDiv3_004373 CCCCN1COc2ccc3c4C(=O)c5ccccc5C(=O)c4oc3c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G18 compound treatment 0.196 -0.0203 -0.59 0.203 0.00889 0.49 -0.0667 -0.0871 1527245 ChemDiv3_004374 CP(=O)(Nc1ccc(Cl)cc1)Oc2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G19 compound treatment 0.188 -0.0283 -0.82 0.197 0.00289 0.16 -0.4645 -0.558 1557708 ChemDiv3_004375 CCN(CC)CCNc1nc2n(C)c(=O)n(C)c(=O)c2n1C(C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G20 compound treatment 0.198 -0.0183 -0.53 0.191 -0.00311 -0.17 -0.4954 -0.8911 1285083 ChemDiv3_004376 NS(=O)(=O)c1ccc(NC(=O)CCCC(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G21 compound treatment 0.194 -0.0223 -0.64 0.191 -0.00311 -0.17 -0.5769 -0.8656 3117917 ChemDiv3_004377 Cc1ccc(NC(=O)CC(NCCN2CCOCC2)C(=O)O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G22 compound treatment 0.22 0.00366 0.11 0.201 0.00689 0.38 0.3442 0.8699 1782201 ChemDiv3_004378 N#CSCc1nc2ccccc2c3nc4ccccc4n13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G23 mock treatment 0.192 -0.0243 -0.7 0.194 -1.07E-4 -0.01 -0.5003 -0.7131 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 G24 mock treatment 0.228 0.0117 0.34 0.202 0.00789 0.44 0.5464 0.9916 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H01 compound treatment 0.234 0.0177 0.51 0.211 0.0169 0.93 1.0208 0.9591 3117918 ChemDiv3_004379 CCOC(=O)C1=C(C)N=C(NC1c2ccc(OCC)cc2)SCc3ccc(cc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H02 compound treatment 0.198 -0.0183 -0.53 0.192 -0.00211 -0.12 -0.4563 -0.8428 3024439 ChemDiv3_004380 CCOC(=O)/C(=C\1/C=CN(C)C=N1)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H03 compound treatment 0.194 -0.0223 -0.64 0.197 0.00289 0.16 -0.3422 -0.5157 3117919 ChemDiv3_004381 Cc1ccc2nc3n(Cc4cccnc4)c(=N)c(cc3c(=O)n2c1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H04 compound treatment 0.24 0.0237 0.68 0.229 0.0349 1.93 1.8473 0.9022 3024440 ChemDiv3_004382 NC(=O)COc1cccc(/C=C/2\CC/C(=C/c3cccc(OCC(=O)N)c3)/C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H05 compound treatment 0.199 -0.0173 -0.5 0.194 -1.07E-4 -0.01 -0.3577 -0.7154 3117920 ChemDiv3_004383 N=c1c(C#N)cc2c(=O)n3ccccc3nc2n1C4CCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H06 compound treatment 0.174 -0.0423 -1.22 0.173 -0.0211 -1.17 -1.6888 -0.9998 1915671 ChemDiv3_004384 N1C(=CC(c2ccccc2)n3c1nc4ccccc34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H07 compound treatment 0.203 -0.0133 -0.38 0.191 -0.00311 -0.17 -0.3935 -0.9341 3024441 ChemDiv3_004385 CC1(C)OC(=O)C=C(O1)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H08 compound treatment 0.184 -0.0323 -0.93 0.183 -0.0111 -0.61 -1.0937 -0.9796 1820724 ChemDiv3_004386 Nc1cc(N)nc(SCC(=O)N2c3ccccc3Sc4ccccc24)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H09 compound treatment 0.198 -0.0183 -0.53 0.199 0.00489 0.27 -0.1824 -0.3071 3117921 ChemDiv3_004387 CN(C)c1ccc(NC(=N)Nc2nc(cc(n2)C(F)(F)F)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H10 compound treatment 0.194 -0.0223 -0.64 0.185 -0.00911 -0.5 -0.8117 -0.9926 3024442 ChemDiv3_004388 Cc1cc(C)nc(SCc2nnc(SCC(=O)NCc3ccccc3)o2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H11 compound treatment 0.193 -0.0233 -0.67 0.19 -0.00411 -0.23 -0.6364 -0.8962 3117922 ChemDiv3_004389 Cc1ccccc1NC2=NC(=NC3(CCCCC3)N2)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H12 compound treatment 0.193 -0.0233 -0.67 0.194 -1.07E-4 -0.01 -0.48 -0.7133 1869886 ChemDiv3_004390 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CCN2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H13 compound treatment 0.191 -0.0253 -0.73 0.188 -0.00611 -0.34 -0.7555 -0.9386 3117923 ChemDiv3_004391 Cc1onc(c1C(=O)NC(=S)NC2CCSC2=O)c3c(F)cccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H14 compound treatment 0.215 -0.00134 -0.04 0.198 0.00389 0.22 0.1249 0.5708 1513000 ChemDiv3_004392 O=c1nc(Nc2ccc3ccccc3c2)nc([nH]1)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H15 compound treatment 0.237 0.0207 0.6 0.226 0.0319 1.76 1.6688 0.8961 1396416 ChemDiv3_004393 Cc1cc(NC(=O)CSc2ccc(C)cc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H16 compound treatment 0.252 0.0357 1.03 0.245 0.0509 2.82 2.7178 0.9067 3117924 ChemDiv3_004394 Cc1cc(Cl)ccc1NS(=O)(=O)c2ccc3N[C@@H]([C@@H]4CC=C[C@@H]4c3c2)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H17 compound treatment 0.192 -0.0243 -0.7 0.202 0.00789 0.44 -0.1873 -0.2267 3024443 ChemDiv3_004395 CC/1=CC(=O)C=C\C1=N\C(=N/S(=O)(=O)c2ccc(C)cc2)\c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H18 compound treatment 0.218 0.00166 0.05 0.248 0.0539 2.98 2.1423 0.7183 3117925 ChemDiv3_004396 CCOc1cc(/C=C/2\C(=NOC2=O)C)cc(Cl)c1OCc3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H19 compound treatment 0.201 -0.0153 -0.44 0.19 -0.00411 -0.23 -0.4734 -0.9521 3024444 ChemDiv3_004397 O=C(N1CCCC1)c2ccccc2S(=O)(=O)NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H20 compound treatment 0.38 0.164 4.72 0.355 0.161 8.9 9.6302 0.9559 3117926 ChemDiv3_004398 C=CCn1cc(/C=C\2/NC(=O)N(C2=O)c3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H21 compound treatment 0.191 -0.0253 -0.73 0.183 -0.0111 -0.61 -0.9511 -0.9963 3024445 ChemDiv3_004399 CCOc1ccc(cc1)C2=NCCNC3=C2C(N(C3=O)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H22 compound treatment 0.207 -0.00934 -0.27 0.196 0.00189 0.1 -0.1164 -0.4027 1672517 ChemDiv3_004400 O=C(Cc1c[nH]c2ccccc12)NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H23 mock treatment 0.203 -0.0133 -0.38 0.203 0.00889 0.49 0.076 0.1216 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 H24 mock treatment 0.198 -0.0183 -0.53 0.193 -0.00111 -0.06 -0.4172 -0.7838 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I01 compound treatment 0.228 0.0117 0.34 0.204 0.00989 0.55 0.6246 0.9725 3117927 ChemDiv3_004401 CCC1(CN2CC3(CC)CN(C1)C(=O)c4ccccc4C2=O)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I02 compound treatment 0.189 -0.0273 -0.79 0.198 0.00389 0.22 -0.405 -0.4957 3024446 ChemDiv3_004402 FC(F)(F)C1(NC(=O)N2CCCN=C2S1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I03 compound treatment 0.201 -0.0153 -0.44 0.203 0.00889 0.49 0.0352 0.0532 3117928 ChemDiv3_004403 Cc1csc(/C=C/2\CCc3c(cnc4ccc5ccccc5c34)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I04 compound treatment 0.185 -0.0313 -0.9 0.192 -0.00211 -0.12 -0.7212 -0.7918 3024447 ChemDiv3_004404 Cc1cc2nnc(SCc3ccc(Cl)cc3)n2c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I05 compound treatment 0.202 -0.0143 -0.41 0.194 -1.07E-4 -0.01 -0.2965 -0.7172 1803276 ChemDiv3_004405 CCC(Sc1nc2CCCCCc2cc1C#N)C(=O)Nc3cc(C)on3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I06 compound treatment 0.189 -0.0273 -0.79 0.189 -0.00511 -0.28 -0.7571 -0.9043 3118072 ChemDiv3_004406 CC(=O)Nc1sc2CCCCc2c1CN3CCN(CC3)c4ccccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I07 compound treatment 0.22 0.00366 0.11 0.209 0.0149 0.82 0.6572 0.7911 3024448 ChemDiv3_004407 FC(F)(F)c1cc(nc2c(cnn12)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I08 compound treatment 0.214 -0.00234 -0.07 0.219 0.0249 1.38 0.9261 0.6716 3118073 ChemDiv3_004408 CCCc1cc(NC(C)c2ccccc2)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I09 compound treatment 0.223 0.00666 0.19 0.221 0.0269 1.49 1.1878 0.7917 3024449 ChemDiv3_004409 Cc1cc(C)c(c(C)c1)S(=O)(=O)/N=C/2\SCCN2S(=O)(=O)c3c(C)cc(C)cc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I10 compound treatment 0.217 6.56E-4 0.02 0.21 0.0159 0.88 0.6352 0.7221 3118074 ChemDiv3_004410 CCCc1nn(c(O)c1/C(=N/c2ccc(cc2)C(=O)OCC)/C)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I11 compound treatment 0.214 -0.00234 -0.07 0.208 0.0139 0.77 0.4958 0.6425 1190406 ChemDiv3_004411 CC(C)CNC(=O)N1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I12 compound treatment 0.192 -0.0243 -0.7 0.197 0.00289 0.16 -0.383 -0.5321 3118075 ChemDiv3_004412 COc1cc(=O)n(C)c2cc(ccc12)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I13 compound treatment 0.194 -0.0223 -0.64 0.203 0.00889 0.49 -0.1075 -0.1326 3024450 ChemDiv3_004413 CSc1nc(C)cc(OCCO)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I14 compound treatment 0.317 0.101 2.9 0.302 0.108 5.97 6.2726 0.9451 3118076 ChemDiv3_004414 Clc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)ccc1OCCOc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I15 compound treatment 0.226 0.00966 0.28 0.205 0.0109 0.6 0.623 0.9384 1567868 ChemDiv3_004415 Cc1ccc2[nH]c(SCc3nc4cccc(C)n4c3Br)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I16 compound treatment 0.218 0.00166 0.05 0.222 0.0279 1.54 1.125 0.7286 3118077 ChemDiv3_004416 CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I17 compound treatment 0.181 -0.0353 -1.02 0.164 -0.0301 -1.67 -1.8982 -0.9722 1709676 ChemDiv3_004417 O=C1N(CN2CCc3ccccc3C2)c4cccc5cccc1c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I18 compound treatment 0.277 0.0607 1.75 0.252 0.0579 3.2 3.5012 0.9594 3024451 ChemDiv3_004418 Cc1onc(c1C(=O)OC(c2ccccc2)C(F)(F)F)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I19 compound treatment 0.2 -0.0163 -0.47 0.188 -0.00611 -0.34 -0.572 -0.9867 3118078 ChemDiv3_004419 Cc1ccc2sc(nc2c1)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I20 compound treatment 0.221 0.00466 0.13 0.192 -0.00211 -0.12 0.0125 0.0701 3024452 ChemDiv3_004420 CCCCn1c2ccccc2c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I21 compound treatment 0.246 0.0297 0.85 0.233 0.0389 2.15 2.1261 0.9182 1873833 ChemDiv3_004421 Cc1cccc(NC2=C(C(=O)c3ccccc3C2=O)n4nnc5ccccc45)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I22 compound treatment 0.205 -0.0113 -0.33 0.201 0.00689 0.38 0.0385 0.0766 3024453 ChemDiv3_004422 COc1nc(c2ccccc2Cl)c3cc(Br)ccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I23 mock treatment 0.204 -0.0123 -0.36 0.195 8.93E-4 0.05 -0.2166 -0.6031 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 I24 mock treatment 0.21 -0.00634 -0.18 0.2 0.00589 0.33 0.1013 0.2709 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J01 compound treatment 0.223 0.00666 0.19 0.204 0.00989 0.55 0.5227 0.9012 3118079 ChemDiv3_004423 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)Nc3cc(C)ccc3C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J02 compound treatment 0.205 -0.0113 -0.33 0.186 -0.00811 -0.45 -0.5484 -0.9879 3024454 ChemDiv3_004424 C[N+]1(CCn2ccc3ccccc23)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J03 compound treatment 0.188 -0.0283 -0.82 0.193 -0.00111 -0.06 -0.621 -0.758 3118080 ChemDiv3_004425 N=c1c(cc2c(=O)n3ccccc3nc2n1Cc4cccnc4)C(=O)NC5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J04 compound treatment 0.22 0.00366 0.11 0.205 0.0109 0.6 0.5007 0.8183 3118081 ChemDiv3_004426 CCOC(=O)C1=C(OC(=C(C#N)C1c2cccnc2)N)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J05 compound treatment 0.191 -0.0253 -0.73 0.18 -0.0141 -0.78 -1.0684 -0.9995 3024455 ChemDiv3_004427 COC(=O)C/1=C(C)N(C(C)C)C(=O)\C1=C/c2ccc(cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J06 compound treatment 0.246 0.0297 0.85 0.229 0.0349 1.93 1.9696 0.9328 1162906 ChemDiv3_004428 COc1cc2c(cc1NC(=O)c3ccccc3)oc4ccccc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J07 compound treatment 0.197 -0.0193 -0.56 0.203 0.00889 0.49 -0.0463 -0.0623 3024456 ChemDiv3_004429 COc1ccc(cc1)C2=CC(=O)OC3(CCCCC3)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J08 compound treatment 0.194 -0.0223 -0.64 0.192 -0.00211 -0.12 -0.5378 -0.8218 3118082 ChemDiv3_004430 COc1ccccc1n2c(C)nc(=O)c(c2C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J09 compound treatment 0.204 -0.0123 -0.36 0.192 -0.00211 -0.12 -0.334 -0.8921 3024457 ChemDiv3_004431 Cc1cccc(c1)N2C(=NC(=NC32CCCCC3)N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J10 compound treatment 0.196 -0.0203 -0.59 0.182 -0.0121 -0.67 -0.8883 -0.9978 1868948 ChemDiv3_004432 CCSc1nc2OC(=C(C#N)C(C(C)C)c2c(=O)[nH]1)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J11 compound treatment 0.184 -0.0323 -0.93 0.185 -0.00911 -0.5 -1.0155 -0.9583 3118083 ChemDiv3_004433 CCOC(=O)c1cccc(NC2=NC(=NC3(CCCCC3)N2)N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J12 compound treatment 0.203 -0.0133 -0.38 0.193 -0.00111 -0.06 -0.3153 -0.8095 3024458 ChemDiv3_004434 CC(=O)OC(C(=O)Nc1nc2ccccc2s1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J13 compound treatment 0.19 -0.0263 -0.76 0.184 -0.0101 -0.56 -0.9323 -0.9887 3118084 ChemDiv3_004435 Cc1nn(c2ccccc2)c3sc(cc13)C(=O)NC(=S)NC4CCSC4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J14 compound treatment 0.188 -0.0283 -0.82 0.184 -0.0101 -0.56 -0.9731 -0.9829 3024459 ChemDiv3_004436 CCOC(=O)CC1(C)NNC(=S)NN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J15 compound treatment 0.276 0.0597 1.72 0.324 0.13 7.19 6.2978 0.8522 1554274 ChemDiv3_004437 COc1ccc(cc1)C2=NN(C(C2)c3cccc(OC)c3OC)C(=O)CSCc4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J16 compound treatment 0.259 0.0427 1.23 0.24 0.0459 2.54 2.6649 0.9446 3024460 ChemDiv3_004438 COc1cccc([C@H]2Nc3ccc(cc3[C@H]4C=CC[C@H]42)S(=O)(=O)Nc5ccc(C)c(C)c5)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J17 compound treatment 0.19 -0.0263 -0.76 0.191 -0.00311 -0.17 -0.6585 -0.8458 1189392 ChemDiv3_004439 COc1ccc(cc1OC)C(O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J18 compound treatment 0.252 0.0357 1.03 0.201 0.00689 0.38 0.9964 0.9089 3118085 ChemDiv3_004440 Cc1ccc(cc1)c2ccc(CCC(=O)O)n2c3cc(C)cc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J19 compound treatment 0.197 -0.0193 -0.56 0.196 0.00189 0.1 -0.3202 -0.5644 3024461 ChemDiv3_004441 CCn1cnc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J20 compound treatment 0.194 -0.0223 -0.64 0.191 -0.00311 -0.17 -0.5769 -0.8656 1913074 ChemDiv3_004442 CC(C)C/C(=N\O)/c1cn(C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J21 compound treatment 0.233 0.0167 0.48 0.219 0.0249 1.38 1.3134 0.9004 3118086 ChemDiv3_004443 OC1=C(C(OC1=O)c2ccc(Cl)cc2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J22 compound treatment 0.191 -0.0253 -0.73 0.185 -0.00911 -0.5 -0.8728 -0.9836 1565919 ChemDiv3_004444 Cc1oc2c(C)c3oc(=O)c4CCCCc4c3cc2c1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J23 mock treatment 0.194 -0.0223 -0.64 0.187 -0.00711 -0.39 -0.7334 -0.972 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 J24 mock treatment 0.228 0.0117 0.34 0.194 -1.07E-4 -0.01 0.2334 0.6945 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K01 compound treatment 0.2 -0.0163 -0.47 0.158 -0.0361 -2.0 -1.7458 -0.8505 3024519 ChemDiv3_004445 CCNc1nc(NC(C)C)nc(Oc2ccc(/C=N/O)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K02 compound treatment 0.23 0.0137 0.39 0.219 0.0249 1.38 1.2522 0.8742 3024520 ChemDiv3_004446 COc1ccc2N3C(=NC(NC3=O)(c4ccccc4)C(F)(F)F)Sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K03 compound treatment 0.199 -0.0173 -0.5 0.197 0.00289 0.16 -0.2403 -0.4578 3024521 ChemDiv3_004447 COC(=O)CCC(=O)C1=C(CC(C)(C)CC1=O)NCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K04 compound treatment 0.089 -0.127 -3.67 0.099 -0.0951 -5.26 -6.3163 -0.9845 3024522 ChemDiv3_004448 Cc1nn(c(O)c1Sc2ccc(Cl)cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K05 compound treatment 0.198 -0.0183 -0.53 0.209 0.0149 0.82 0.2088 0.2133 1868645 ChemDiv3_004449 CCc1ccc(cc1)c2csc(Nc3ccc(cc3)S(=O)(=O)Nc4cc(OC)nc(OC)n4)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K06 compound treatment 0.219 0.00266 0.08 0.228 0.0339 1.88 1.3802 0.7354 3024523 ChemDiv3_004450 Cc1sc(NC(=O)c2ccco2)c(C(N3CCCC3)c4cccnc4)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K07 compound treatment 0.207 -0.00934 -0.27 0.195 8.93E-4 0.05 -0.1555 -0.5679 3118087 ChemDiv3_004451 COC(=O)C1=CN(CCc2ccc(F)cc2)C=C(C1c3ccccc3C(F)(F)F)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K08 compound treatment 0.206 -0.0103 -0.3 0.201 0.00689 0.38 0.0589 0.1216 1873196 ChemDiv3_004452 CC(C)c1cc(NC2CCCCC2)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K09 compound treatment 0.194 -0.0223 -0.64 0.191 -0.00311 -0.17 -0.5769 -0.8656 3118088 ChemDiv3_004453 CC1=CCC(COC(=O)Nc2ccccc2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K10 compound treatment 0.204 -0.0123 -0.36 0.201 0.00689 0.38 0.0181 0.0347 1871904 ChemDiv3_004454 COC(=O)CSc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K11 compound treatment 0.188 -0.0283 -0.82 0.191 -0.00311 -0.17 -0.6992 -0.8376 1712836 ChemDiv3_004455 CCC(C)NC(=O)N1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K12 compound treatment 0.205 -0.0113 -0.33 0.195 8.93E-4 0.05 -0.1963 -0.5935 1183223 ChemDiv3_004456 O=C(CNC(=O)C1CCCCC1)Nc2nc(CC3(CC4CC5CC(C4)C3)C5)cs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K13 compound treatment 0.192 -0.0243 -0.7 0.18 -0.0141 -0.78 -1.0481 -0.9986 3024524 ChemDiv3_004457 CC(C)Oc1ccc(CNCCC(c2ccco2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K14 compound treatment 0.213 -0.00334 -0.1 0.202 0.00789 0.44 0.2407 0.5381 3118089 ChemDiv3_004458 Cc1ccc(COc2ccc(/C=C\3/C(=N)N4C=CSC4=NC3=O)cc2Br)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K15 compound treatment 0.193 -0.0233 -0.67 0.196 0.00189 0.1 -0.4017 -0.5899 1204806 ChemDiv3_004459 Cc1nn(c2ccccc2)c3sc(cc13)C(=O)OCN4C(=O)c5ccccc5C4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K16 compound treatment 0.209 -0.00734 -0.21 0.204 0.00989 0.55 0.2374 0.4045 3118090 ChemDiv3_004460 NC1=C(C#N)C(C2=C(CCC2)N1c3ccc(cc3)S(=O)(=O)N)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K17 compound treatment 0.201 -0.0153 -0.44 0.198 0.00389 0.22 -0.1604 -0.3261 1453567 ChemDiv3_004461 CCSc1nc2NC(=C(C(c3ccncc3)c2c(=O)[nH]1)C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K18 compound treatment 0.205 -0.0113 -0.33 0.199 0.00489 0.27 -0.0398 -0.0937 1234228 ChemDiv3_004462 CC1CN(CC(C)O1)C(=O)NC(C)(C)c2cccc(c2)C(=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K19 compound treatment 0.199 -0.0173 -0.5 0.192 -0.00211 -0.12 -0.4359 -0.8492 1601073 ChemDiv3_004463 CCc1ccc(cc1)S(=O)(=O)Nc2ccc3oc(=O)sc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K20 compound treatment 0.207 -0.00934 -0.27 0.183 -0.0111 -0.61 -0.625 -0.9315 1200402 ChemDiv3_004464 CCOC(=O)Cc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K21 compound treatment 0.192 -0.0243 -0.7 0.194 -1.07E-4 -0.01 -0.5003 -0.7131 1869882 ChemDiv3_004465 CCOc1ccc2n(CO)c(=S)n(CO)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K22 compound treatment 0.204 -0.0123 -0.36 0.198 0.00389 0.22 -0.0993 -0.2387 3024525 ChemDiv3_004466 Cc1cccc(OCC(=O)OC2CN3CCC2CC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K23 mock treatment 0.191 -0.0253 -0.73 0.186 -0.00811 -0.45 -0.8337 -0.9726 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 K24 mock treatment 0.204 -0.0123 -0.36 0.203 0.00889 0.49 0.0964 0.1587 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L01 compound treatment 0.244 0.0277 0.8 0.203 0.00889 0.49 0.9116 0.9731 1875198 ChemDiv3_004467 CCOC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(Cc4ccco4)c1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L02 compound treatment 0.193 -0.0233 -0.67 0.196 0.00189 0.1 -0.4017 -0.5899 3024526 ChemDiv3_004468 CC(N)Cc1c[nH]c2ccc(C)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L03 compound treatment 0.179 -0.0373 -1.08 0.17 -0.0241 -1.33 -1.7043 -0.9943 3118218 ChemDiv3_004469 CN1CCN(CC1)C(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc5cccnc5)c2=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L04 compound treatment 0.188 -0.0283 -0.82 0.193 -0.00111 -0.06 -0.621 -0.758 3118219 ChemDiv3_004470 CN1CCc2nc(SCC(=O)Nc3ccccc3OC(F)(F)F)c(C#N)cc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L05 compound treatment 0.24 0.0237 0.68 0.239 0.0449 2.48 2.2385 0.8691 3024527 ChemDiv3_004471 COC(=O)C/1=C(C)N(C(C)c2ccccc2)C(=O)\C1=C/c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L06 compound treatment 0.206 -0.0103 -0.3 0.191 -0.00311 -0.17 -0.3324 -0.9658 1604904 ChemDiv3_004472 COC(=O)c1cn(C(=O)c2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L07 compound treatment 0.217 6.56E-4 0.02 0.206 0.0119 0.66 0.4787 0.7271 1406130 ChemDiv3_004473 COc1ccc(cc1)C2=CC(=O)N(C(O2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L08 compound treatment 0.181 -0.0353 -1.02 0.181 -0.0131 -0.73 -1.2331 -0.9861 1691728 ChemDiv3_004474 C(c1nc2ccc3nsnc3c2[nH]1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L09 compound treatment 0.204 -0.0123 -0.36 0.198 0.00389 0.22 -0.0993 -0.2387 3118220 ChemDiv3_004475 COc1ccccc1N2C(=NC(=NC32CCCCC3)N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L10 compound treatment 0.201 -0.0153 -0.44 0.193 -0.00111 -0.06 -0.356 -0.7974 3024528 ChemDiv3_004476 CN(C)c1nc(c2ccccc2)[n+](C)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L11 compound treatment 0.197 -0.0193 -0.56 0.202 0.00789 0.44 -0.0854 -0.1206 3118221 ChemDiv3_004477 COc1cccc(NC2=NC3(CCCC3)NC(=N2)N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L12 compound treatment 0.188 -0.0283 -0.82 0.185 -0.00911 -0.5 -0.934 -0.973 3024529 ChemDiv3_004478 COC(=O)CSc1nnc2sc3ccccc3n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L13 compound treatment 0.194 -0.0223 -0.64 0.197 0.00289 0.16 -0.3422 -0.5157 1151035 ChemDiv3_004479 COc1ccc(CCNC(=O)CSc2nc(C)cc(C)n2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L14 compound treatment 0.187 -0.0293 -0.85 0.189 -0.00511 -0.28 -0.7979 -0.8947 3024530 ChemDiv3_004480 COC(=O)c1ccc2nsnc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L15 compound treatment 0.194 -0.0223 -0.64 0.198 0.00389 0.22 -0.3031 -0.4463 3118222 ChemDiv3_004481 COc1ccc(cc1)C2CC(=NN2C(=O)CSc3nc4ccccc4s3)c5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L16 compound treatment 0.24 0.0237 0.68 0.24 0.0459 2.54 2.2776 0.8663 3024531 ChemDiv3_004482 CCOC(=O)[C@@H]1Nc2ccc(cc2[C@@H]3C=CC[C@@H]31)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L17 compound treatment 0.351 0.135 3.88 0.29 0.0959 5.31 6.4961 0.9882 3118223 ChemDiv3_004483 Cc1c(c2ccccc2)c3cc(C)cc4CCCn1c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L18 compound treatment 0.238 0.0217 0.62 0.225 0.0309 1.71 1.65 0.9068 3024532 ChemDiv3_004484 OC(=O)CCc1ccc(c2cccs2)n1c3ccccc3C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L19 compound treatment 0.181 -0.0353 -1.02 0.178 -0.0161 -0.89 -1.3505 -0.9978 3118224 ChemDiv3_004485 CCCCn1c(=N)n(CC(O)COc2ccc(OC)cc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L20 compound treatment 0.197 -0.0193 -0.56 0.185 -0.00911 -0.5 -0.7505 -0.9987 3024533 ChemDiv3_004486 C(Sc1nc2ccccc2n1Cc3ccccn3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L21 compound treatment 0.254 0.0377 1.09 0.223 0.0289 1.6 1.8979 0.9822 3118225 ChemDiv3_004487 Brc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L22 compound treatment 0.237 0.0207 0.6 0.211 0.0169 0.93 1.0819 0.9763 1635205 ChemDiv3_004488 CCCc1cc(=O)oc2cc3occ(c4ccccc4)c3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L23 mock treatment 0.209 -0.00734 -0.21 0.193 -0.00111 -0.06 -0.193 -0.8758 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 L24 mock treatment 0.201 -0.0153 -0.44 0.19 -0.00411 -0.23 -0.4734 -0.9521 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M01 compound treatment 0.258 0.0417 1.2 0.211 0.0169 0.93 1.5099 0.9923 3024534 ChemDiv3_004489 COc1nc(Oc2ccc(/C=N/O)cc2)nc(n1)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M02 compound treatment 0.238 0.0217 0.62 0.232 0.0379 2.1 1.9239 0.8795 3118226 ChemDiv3_004490 O=C(Oc1nsnc1N2CCCCC2)N(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M03 compound treatment 0.208 -0.00834 -0.24 0.2 0.00589 0.33 0.0605 0.1493 3024535 ChemDiv3_004491 CCOC(=O)Nc1nc2ccc(C)cc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M04 compound treatment 0.192 -0.0243 -0.7 0.182 -0.0121 -0.67 -0.9698 -0.9997 3118227 ChemDiv3_004492 Cc1nn(c(O)c1Sc2ccc(C)cc2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M05 compound treatment 0.223 0.00666 0.19 0.223 0.0289 1.6 1.2661 0.7863 1868767 ChemDiv3_004493 COc1ccc(cc1C)c2csc(Nc3ccc(cc3)S(=O)(=O)Nc4cc(C)on4)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M06 compound treatment 0.215 -0.00134 -0.04 0.2 0.00589 0.33 0.2032 0.6188 3024536 ChemDiv3_004494 O=C1CC(SC(=N1)N(c2ccccc2)c3ccccc3)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M07 compound treatment 0.234 0.0177 0.51 0.241 0.0469 2.59 2.1945 0.83 3118228 ChemDiv3_004495 COC(=O)C1=CN(Cc2cccs2)C=C(C1c3cccc(OC)c3)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M08 compound treatment 0.177 -0.0393 -1.13 0.17 -0.0241 -1.33 -1.745 -0.9967 3024537 ChemDiv3_004496 CC(C)CCNc1cc(C(C)C)c(C#N)c2nc3ccccc3n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M09 compound treatment 0.231 0.0147 0.42 0.216 0.0219 1.21 1.1552 0.9005 3118229 ChemDiv3_004497 COC(=O)c1cc(c(Cl)cc1Cl)S(=O)(=O)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M10 compound treatment 0.149 -0.0673 -1.94 0.139 -0.0551 -3.05 -3.5285 -0.9762 3024538 ChemDiv3_004498 CCOC(=O)Cc1cc(O)n(n1)c2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M11 compound treatment 0.195 -0.0213 -0.62 0.187 -0.00711 -0.39 -0.7131 -0.9766 1623227 ChemDiv3_004499 O=C(NCc1ccccc1)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M12 compound treatment 0.229 0.0127 0.36 0.232 0.0379 2.1 1.7405 0.8178 1497208 ChemDiv3_004500 O=C(CNC(=O)COc1ccccc1)Nc2nc(CC3(CC4CC5CC(C4)C3)C5)cs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M13 compound treatment 0.223 0.00666 0.19 0.215 0.0209 1.16 0.9531 0.8133 1480171 ChemDiv3_004501 C=CCSc1nc2-c3ccccc3CC4(CCCCC4)c2c(=O)n1Cc5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M14 compound treatment 0.202 -0.0143 -0.41 0.188 -0.00611 -0.34 -0.5313 -0.995 3024539 ChemDiv3_004502 CN(C)c1ccc(cc1)n2cccc2/C=N/n3cnnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M15 compound treatment 0.195 -0.0213 -0.62 0.195 8.93E-4 0.05 -0.4001 -0.6482 1730629 ChemDiv3_004503 O=C(OCn1nnc2ccccc2c1=O)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M16 compound treatment 0.19 -0.0263 -0.76 0.193 -0.00111 -0.06 -0.5802 -0.7617 3118230 ChemDiv3_004504 FC(F)(F)C(NCc1ccccc1Cl)(NC(=O)c2ccccc2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M17 compound treatment 0.19 -0.0263 -0.76 0.184 -0.0101 -0.56 -0.9323 -0.9887 1482041 ChemDiv3_004505 CCc1ccc(cc1)C2C3=C(CCCC3=O)Nc4c2c(=O)n(C)c(=O)n4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M18 compound treatment 0.25 0.0337 0.97 0.203 0.00889 0.49 1.0339 0.9505 1232456 ChemDiv3_004506 COc1ccccc1OCc2nc3ccccc3n2CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M19 compound treatment 0.192 -0.0243 -0.7 0.186 -0.00811 -0.45 -0.8133 -0.9766 3024540 ChemDiv3_004507 CC1=NN2C(=NNC2(C)c3ccccc3)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M20 compound treatment 0.187 -0.0293 -0.85 0.19 -0.00411 -0.23 -0.7587 -0.8664 3118231 ChemDiv3_004508 Clc1ccc2[nH]c(=O)c(c(c3ccccc3)c2c1)[n+]4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M21 compound treatment 0.201 -0.0153 -0.44 0.184 -0.0101 -0.56 -0.7081 -0.9932 3118232 ChemDiv3_004509 Cc1cccc(C)c1NC2OC(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M22 compound treatment 0.197 -0.0193 -0.56 0.193 -0.00111 -0.06 -0.4376 -0.7801 3024541 ChemDiv3_004510 COC(=O)c1ccccc1Oc2c(F)c(F)nc(N3CCOCC3)c2F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M23 mock treatment 0.199 -0.0173 -0.5 0.188 -0.00611 -0.34 -0.5924 -0.9818 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 M24 mock treatment 0.246 0.0297 0.85 0.201 0.00689 0.38 0.8741 0.9339 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N01 compound treatment 0.267 0.0507 1.46 0.231 0.0369 2.04 2.4758 0.9865 3118233 ChemDiv3_004511 Cc1cccn2c(=O)c3cc(C(=O)NCC=C)c(=N)n(CC4CCCO4)c3nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N02 compound treatment 0.208 -0.00834 -0.24 0.189 -0.00511 -0.28 -0.3699 -0.9968 3118234 ChemDiv3_004512 CCC1CCc2nc3sc(C(=O)Nc4ccccc4C(F)(F)F)c(N)c3cc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N03 compound treatment 0.198 -0.0183 -0.53 0.206 0.0119 0.66 0.0914 0.1083 1874938 ChemDiv3_004513 N=c1c(cc2c(=O)n3ccccc3nc2n1CCCN4CCOCC4)C(=O)NCC5CCCO5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N04 compound treatment 0.191 -0.0253 -0.73 0.19 -0.00411 -0.23 -0.6772 -0.8852 3118235 ChemDiv3_004514 CCN(CC)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N05 compound treatment 0.201 -0.0153 -0.44 0.198 0.00389 0.22 -0.1604 -0.3261 3118369 ChemDiv3_004515 COc1cc(/C=C\2/S\C(=N\c3ccccc3)\N(CCc4ccccc4)C2=O)ccc1OCC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N06 compound treatment 0.172 -0.0443 -1.28 0.166 -0.0281 -1.56 -2.0034 -0.9953 3024542 ChemDiv3_004516 CN1CCN(CC1)C(=S)c2cn(Cc3ccc(F)cc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N07 compound treatment 0.225 0.00866 0.25 0.21 0.0159 0.88 0.7982 0.8733 3118370 ChemDiv3_004517 CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc2nc3CC(C)(C)CC(=O)c3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N08 compound treatment 0.17 -0.0463 -1.34 0.181 -0.0131 -0.73 -1.4573 -0.9588 3024543 ChemDiv3_004518 CCOC(=O)Cn1c(=N)n(Cc2ccc(Cl)c(Cl)c2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N09 compound treatment 0.202 -0.0143 -0.41 0.191 -0.00311 -0.17 -0.4139 -0.9244 3024544 ChemDiv3_004519 CC1(C)N=C(N)N=C(N)N1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N10 compound treatment 0.196 -0.0203 -0.59 0.191 -0.00311 -0.17 -0.5362 -0.8775 3118371 ChemDiv3_004520 Clc1ccc(cc1)N2CN=C(NC2=S)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N11 compound treatment 0.381 0.165 4.75 0.308 0.114 6.3 7.8117 0.9902 3118372 ChemDiv3_004521 Cn1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N12 compound treatment 0.199 -0.0173 -0.5 0.188 -0.00611 -0.34 -0.5924 -0.9818 3024545 ChemDiv3_004522 Cc1nc2-c3ccccc3C(=O)c2c(c1C#N)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N13 compound treatment 0.197 -0.0193 -0.56 0.192 -0.00211 -0.12 -0.4767 -0.8369 3024607 ChemDiv3_004523 CC1Oc2ccccc2C=C1/C=C/C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N14 compound treatment 0.195 -0.0213 -0.62 0.192 -0.00211 -0.12 -0.5174 -0.8264 1284692 ChemDiv3_004524 OC(=O)c1ccc(OC2CSC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N15 compound treatment 0.314 0.0977 2.81 0.259 0.0649 3.59 4.5292 0.9927 1312878 ChemDiv3_004525 COc1cccc(C2CC(=NN2C(=O)CSC3CCCCC3)c4cccs4)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N16 compound treatment 0.288 0.0717 2.07 0.262 0.0679 3.76 4.1166 0.9603 3024608 ChemDiv3_004526 O=C(Oc1ccc2oc(=O)sc2c1)/C=C/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N17 compound treatment 0.205 -0.0113 -0.33 0.209 0.0149 0.82 0.3515 0.3965 3024609 ChemDiv3_004527 Cc1cc(C)nc(SCCS(=O)(=O)c2ccc(cc2)C(C)(C)C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N18 compound treatment 0.194 -0.0223 -0.64 0.187 -0.00711 -0.39 -0.7334 -0.972 3024610 ChemDiv3_004528 CC(C)(C)c1cc(n2ncnc2n1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N19 compound treatment 0.182 -0.0343 -0.99 0.189 -0.00511 -0.28 -0.8998 -0.874 3024611 ChemDiv3_004529 O=C1N=C2Nc3cc4ccccc4cc3NC=C2N1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N20 compound treatment 0.2 -0.0163 -0.47 0.184 -0.0101 -0.56 -0.7285 -0.9964 3024612 ChemDiv3_004530 COC(=O)CSc1nnnn1c2ccc(cc2)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N21 compound treatment 0.204 -0.0123 -0.36 0.172 -0.0221 -1.22 -1.1165 -0.8765 3118373 ChemDiv3_004531 CCOc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N22 compound treatment 0.226 0.00966 0.28 0.194 -1.07E-4 -0.01 0.1926 0.6919 1434883 ChemDiv3_004532 Fc1ccc(cc1)c2coc3cc4oc(=O)ccc4cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N23 mock treatment 0.199 -0.0173 -0.5 0.188 -0.00611 -0.34 -0.5924 -0.9818 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 N24 mock treatment 0.218 0.00166 0.05 0.199 0.00489 0.27 0.2252 0.8192 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O01 compound treatment 0.244 0.0277 0.8 0.236 0.0419 2.32 2.2027 0.8986 3118374 ChemDiv3_004533 CCNc1nc(OC)nc(Oc2ccc(/C=N/O)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O02 compound treatment 0.224 0.00766 0.22 0.215 0.0209 1.16 0.9735 0.8272 3024613 ChemDiv3_004534 CCOc1ccccc1NC2=NC(=O)CS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O03 compound treatment 0.234 0.0177 0.51 0.237 0.0429 2.37 2.038 0.8396 3118375 ChemDiv3_004535 COc1ccc(/C=C/C(=O)Nc2nc3ccc(cc3s2)S(=O)(=O)C)cc1Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O04 compound treatment 0.233 0.0167 0.48 0.21 0.0159 0.88 0.9613 0.9595 3024614 ChemDiv3_004536 Cc1ccc(cc1)n2cc(c3ccccc3)c4c(O)ncnc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O05 compound treatment 0.18 -0.0363 -1.05 0.182 -0.0121 -0.67 -1.2144 -0.9767 1788936 ChemDiv3_004537 COc1ccc(OCCn2c(NC(=O)c3ccccc3Cl)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O06 compound treatment 0.176 -0.0403 -1.16 0.152 -0.0421 -2.33 -2.4696 -0.9485 1873162 ChemDiv3_004538 CCC(C)Nc1cc(C)c(C#N)c2nc3ccccc3n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O07 compound treatment 0.216 -3.44E-4 -0.01 0.197 0.00289 0.16 0.1062 0.6621 3118376 ChemDiv3_004539 CCOC(=O)c1sc(C)c2c(=O)[nH]c(nc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O08 compound treatment 0.297 0.0807 2.32 0.279 0.0849 4.7 4.9652 0.9474 3118377 ChemDiv3_004540 CC(C)c1cc(NC(C)c2ccccc2)n3c4ccccc4nc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O09 compound treatment 0.196 -0.0203 -0.59 0.193 -0.00111 -0.06 -0.4579 -0.7768 3024615 ChemDiv3_004541 COC(=O)c1ccc(CN2C(=O)/C(=N\O)/c3ccccc23)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O10 compound treatment 0.203 -0.0133 -0.38 0.215 0.0209 1.16 0.5455 0.4477 3118378 ChemDiv3_004542 COC(=O)c1ccc(cc1)C2N(C(=O)C(C)C)c3ccccc3NC4=C2C(=O)CC(C)(C)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O11 compound treatment 0.2 -0.0163 -0.47 0.19 -0.00411 -0.23 -0.4938 -0.9441 1579211 ChemDiv3_004543 OCCNC(=O)N1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O12 compound treatment 0.202 -0.0143 -0.41 0.198 0.00389 0.22 -0.14 -0.3004 3024616 ChemDiv3_004544 CCOC(=O)c1cc(c2nnc(o2)c3cccc(C)c3)c(C)nc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O13 compound treatment 0.203 -0.0133 -0.38 0.188 -0.00611 -0.34 -0.5109 -0.9979 3118379 ChemDiv3_004545 COC(=O)CCc1c(C)[nH]c(=S)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O14 compound treatment 0.217 6.56E-4 0.02 0.291 0.0969 5.36 3.8042 0.7096 3118380 ChemDiv3_004546 OC(=O)COc1ccccc1C=C2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O15 compound treatment 0.212 -0.00434 -0.13 0.208 0.0139 0.77 0.455 0.5842 1605579 ChemDiv3_004547 Cc1nn(c2ccccc2)c3sc(cc13)C(=O)N(Cc4ccccc4)Cc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O16 compound treatment 0.211 -0.00534 -0.15 0.197 0.00289 0.16 0.0043 0.0192 3118381 ChemDiv3_004548 COC(NC(=O)Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O17 compound treatment 0.241 0.0247 0.71 0.233 0.0389 2.15 2.0242 0.8932 3118382 ChemDiv3_004549 S(c1nnc([nH]1)c2ccccc2)c3ncnc4n(ncc34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O18 compound treatment 0.197 -0.0193 -0.56 0.192 -0.00211 -0.12 -0.4767 -0.8369 1189918 ChemDiv3_004550 CCCc1nc2ccccc2n1CC(=O)N(COCC)c3c(C)cccc3CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O19 compound treatment 0.155 -0.0613 -1.77 0.152 -0.0421 -2.33 -2.8976 -0.9907 1251160 ChemDiv3_004551 COc1ccc(cc1)C(=O)N2CCc3cc(OC)c(OC)cc3C2c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O20 compound treatment 0.206 -0.0103 -0.3 0.196 0.00189 0.1 -0.1368 -0.4328 1160379 ChemDiv3_004552 Cc1ccc(NC(=O)CNS(=O)(=O)c2ccccc2)c(c1)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O21 compound treatment 0.23 0.0137 0.39 0.222 0.0279 1.54 1.3696 0.8599 3118383 ChemDiv3_004553 Cc1ccc(cc1C)c2csc(NC3OC(=O)c4ccccc34)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O22 compound treatment 0.223 0.00666 0.19 0.199 0.00489 0.27 0.3271 0.9858 3118384 ChemDiv3_004554 CCOC(=O)c1ccccc1Oc2c(F)c(F)nc(NCCO)c2F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O23 mock treatment 0.202 -0.0143 -0.41 0.194 -1.07E-4 -0.01 -0.2965 -0.7172 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 O24 mock treatment 0.249 0.0327 0.94 0.208 0.0139 0.77 1.2091 0.9949 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P01 compound treatment 0.252 0.0357 1.03 0.274 0.0799 4.42 3.8524 0.8489 3118385 ChemDiv3_004555 Cc1ccc2nc3n(CC4CCCO4)c(=N)c(cc3c(=O)n2c1)C(=O)NCCN5CCOCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P02 compound treatment 0.285 0.0687 1.98 0.227 0.0329 1.82 2.6862 0.9991 3024617 ChemDiv3_004556 CCC1CCc2nc3sc(C(=O)NC(C)c4ccccc4)c(N)c3cc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P03 compound treatment 0.313 0.0967 2.79 0.253 0.0589 3.26 4.274 0.997 3024618 ChemDiv3_004557 CCCn1c(=N)c(cc2c(=O)n3ccccc3nc12)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P04 compound treatment 0.233 0.0167 0.48 0.224 0.0299 1.65 1.509 0.8762 3118386 ChemDiv3_004558 COc1ccc(OC)c(c1)C(=O)CC2(O)C(=O)Nc3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P05 compound treatment 0.294 0.0777 2.24 0.31 0.116 6.41 6.1169 0.9006 3118387 ChemDiv3_004559 CN/1C(=O)/C(=C\c2cccc(OCC(=O)O)c2)/S\C1=N\c3ccc(C)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P06 compound treatment 0.306 0.0897 2.58 0.277 0.0829 4.59 5.0704 0.9632 3024619 ChemDiv3_004560 CN1C(=O)/C(=C/c2ccccc2OCc3ccc(cc3)C(=O)O)/NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P07 compound treatment 0.247 0.0307 0.88 0.23 0.0359 1.99 2.0291 0.9335 3118388 ChemDiv3_004561 CC(C)C(=O)Nc1cccc(c1)C(=O)NC2CCSC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P08 compound treatment 0.18 -0.0363 -1.05 0.16 -0.0341 -1.89 -2.0751 -0.9614 3024620 ChemDiv3_004562 OCCn1c(=N)n(CCOc2ccc(Cl)cc2Cl)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P09 compound treatment 0.233 0.0167 0.48 0.219 0.0249 1.38 1.3134 0.9004 3118389 ChemDiv3_004563 Cc1ccc(NC2=NC(=NC(C)(C)N2)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P10 compound treatment 0.256 0.0397 1.14 0.223 0.0289 1.6 1.9386 0.9865 1137559 ChemDiv3_004564 Clc1sc(nc1S(=O)(=O)c2ccccc2)N3CCCc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P11 compound treatment 0.241 0.0247 0.71 0.237 0.0429 2.37 2.1807 0.8802 3024621 ChemDiv3_004565 O=C(N1CCN(CC1)C2=NS(=O)(=O)c3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P12 compound treatment 0.207 -0.00934 -0.27 0.242 0.0479 2.65 1.6833 0.632 3118390 ChemDiv3_004566 Clc1ccccc1/C=N/c2c(nc3ccccn23)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P13 compound treatment 0.262 0.0457 1.32 0.249 0.0549 3.04 3.0781 0.9299 3024622 ChemDiv3_004567 COc1cc2cc(cc(c3ccc(C)cc3)c2cc1OC)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P14 compound treatment 0.259 0.0427 1.23 0.22 0.0259 1.43 1.8824 0.9971 3118391 ChemDiv3_004568 CC(C)c1ccc(cc1)[C@@H]2Nc3ccc(cc3[C@@H]4C=CC[C@@H]42)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P15 compound treatment 0.213 -0.00334 -0.1 0.207 0.0129 0.71 0.4363 0.6061 1588117 ChemDiv3_004569 COc1cccc(C2CC(=NN2C(=O)CSc3nncn3C)c4cccs4)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P16 compound treatment 0.268 0.0517 1.49 0.233 0.0389 2.15 2.5744 0.9838 1691077 ChemDiv3_004570 Cc1ccc(cc1)C(=O)Oc2ccc3oc(=O)sc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P17 compound treatment 0.199 -0.0173 -0.5 0.205 0.0109 0.6 0.0727 0.0928 1636095 ChemDiv3_004571 CCC[N+]1(C)CCC2C(C1)c3ccccc3N2Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P18 compound treatment 0.25 0.0337 0.97 0.23 0.0359 1.99 2.0902 0.9457 3024623 ChemDiv3_004572 C=CCN(CC=C)C(=S)Nc1ccc2nsnc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P19 compound treatment 0.25 0.0337 0.97 0.25 0.0559 3.09 2.8727 0.8863 3118392 ChemDiv3_004573 Cc1cn(C/C=C\c2ccccc2)c(=O)n(C/C=C/c3ccccc3)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P20 compound treatment 0.236 0.0197 0.57 0.2 0.00589 0.33 0.6312 0.9656 1171466 ChemDiv3_004574 CN1C(=O)C2ON(C(C2C1=O)c3ccc(C)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P21 compound treatment 0.334 0.118 3.39 0.231 0.0369 2.04 3.8413 0.9705 3118510 ChemDiv3_004575 CCOc1ccc(cc1)C(=O)/C=C(\O)/C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P22 compound treatment 0.248 0.0317 0.91 0.22 0.0259 1.43 1.6582 0.9763 1689473 ChemDiv3_004576 COc1ccc(cc1F)c2coc3c(C)c4oc(=O)c5CCCCc5c4cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P23 mock treatment 0.271 0.0547 1.58 0.251 0.0569 3.15 3.3398 0.9488 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2013 P24 mock treatment 0.224 0.00766 0.22 0.239 0.0449 2.48 1.9124 0.7669 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A01 compound treatment 0.226 0.0243 0.7 0.254 0.0472 2.61 2.3421 0.866 1460156 ChemDiv3_004577 Cc1c(Cc2ccccc2)c(=O)oc3cc4oc5CCCCc5c4cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A02 compound treatment 0.229 0.0273 0.79 0.233 0.0262 1.45 1.5816 0.9586 3118511 ChemDiv3_004578 CCNc1nc(OCCO)nc(n1)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A03 compound treatment 0.215 0.0133 0.38 0.23 0.0232 1.28 1.1789 0.8796 1870447 ChemDiv3_004579 CCCc1cc(=O)oc2c(C)c3oc(C)c(C)c3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A04 compound treatment 0.161 -0.0407 -1.17 0.167 -0.0398 -2.2 -2.3865 -0.9566 3118512 ChemDiv3_004580 Cc1cc(NCCNc2ccccc2)c3ccc4ccccc4c3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A05 compound treatment 0.188 -0.0137 -0.4 0.205 -0.00179 -0.1 -0.3495 -0.8574 3024624 ChemDiv3_004581 Fc1nc(Nc2ccccc2)c3Oc4ccccc4Oc3c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A06 compound treatment 0.226 0.0243 0.7 0.227 0.0202 1.12 1.2857 0.9745 3118513 ChemDiv3_004582 C[n+]1ccc(/C=C\c2ccco2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A07 compound treatment 0.177 -0.0247 -0.71 0.197 -0.00979 -0.54 -0.8866 -0.9908 3118514 ChemDiv3_004583 Fc1c(F)c2Oc3cc(Cl)c(Cl)cc3Oc2c(F)c1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A08 compound treatment 0.216 0.0143 0.41 0.222 0.0152 0.84 0.8863 0.9458 3024625 ChemDiv3_004584 CCc1ccc(cc1)C2Nc3sc4CN(C)CCc4c3C(=N2)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A09 compound treatment 0.22 0.0183 0.53 0.225 0.0182 1.01 1.0852 0.9543 1316234 ChemDiv3_004585 CN(C)c1ccc(cc1)C2C=C(Nc3ncnn23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A10 compound treatment 0.25 0.0483 1.39 0.233 0.0262 1.45 2.0096 0.9998 1745023 ChemDiv3_004586 COc1ccc(cc1)C(=O)CSc2nnc(c3ccco3)c(n2)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A11 compound treatment 0.208 0.00628 0.18 0.219 0.0122 0.68 0.6059 0.866 1655325 ChemDiv3_004587 OC(=O)c1cc(NC(=O)CSc2ccccn2)cc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A12 compound treatment 0.219 0.0173 0.5 0.247 0.0402 2.23 1.9255 0.8445 3024626 ChemDiv3_004588 CCC(Sc1nc(c([nH]1)c2ccccc2)c3ccccc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A13 compound treatment 0.257 0.0553 1.59 0.255 0.0482 2.67 3.013 0.9697 3118515 ChemDiv3_004589 CCC(Sc1nnc2c3ccccc3n(CC=C)c2n1)C(=O)Nc4nc5CCCCc5s4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A14 compound treatment 0.186 -0.0157 -0.45 0.203 -0.00379 -0.21 -0.4685 -0.9386 3024627 ChemDiv3_004590 CCSc1nnc(NC(=O)CCC(=O)OC2CCC(C)C(C)C2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A15 compound treatment 0.224 0.0223 0.64 0.224 0.0172 0.95 1.1276 0.9816 3118516 ChemDiv3_004591 COC(=O)c1ccccc1NC(=O)COC(=O)c2cc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A16 compound treatment 0.226 0.0243 0.7 0.233 0.0262 1.45 1.5205 0.9441 3118517 ChemDiv3_004592 Cc1nc(C)c(o1)C(=O)/C=C\2/Nc3cc(Cl)ccc3OC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A17 compound treatment 0.198 -0.00372 -0.11 0.215 0.00821 0.45 0.2456 0.5259 3024628 ChemDiv3_004593 O=C(COc1ccc(cc1)c2nnc(N3CCCCC3)c4ccccc24)N5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A18 compound treatment 0.214 0.0123 0.35 0.213 0.00621 0.34 0.4934 0.9999 1446068 ChemDiv3_004594 CC1(C)C2CCC1(C)C(C2)OCC[N+]3(C)CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A19 compound treatment 0.24 0.0383 1.1 0.263 0.0562 3.11 2.9795 0.9028 3118518 ChemDiv3_004595 CN(C1=NC(=O)/C(=C/C(=C/c2ccccc2)/C)/S1)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A20 compound treatment 0.201 -7.19E-4 -0.02 0.206 -7.86E-4 -0.04 -0.0454 -0.9425 1566657 ChemDiv3_004596 CN(C)CCNC(=O)c1ccccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A21 compound treatment 0.196 -0.00572 -0.16 0.211 0.00421 0.23 0.0483 0.1692 3024629 ChemDiv3_004597 Cc1cccc[n+]1C/C=C\c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A22 compound treatment 0.215 0.0133 0.38 0.241 0.0342 1.89 1.6093 0.8332 1268592 ChemDiv3_004598 O=C(Nc1ccccc1)N2c3ccccc3CCc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A23 mock treatment 0.227 0.0253 0.73 0.23 0.0232 1.28 1.4235 0.9639 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 A24 mock treatment 0.235 0.0333 0.96 0.248 0.0412 2.28 2.2908 0.926 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B01 compound treatment 0.212 0.0103 0.3 0.228 0.0212 1.17 1.0395 0.8587 3118519 ChemDiv3_004599 CCCC1(CN2CC3(CCC)CN(C1)C2C(O)C(O)C(O)CO)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B02 compound treatment 0.22 0.0183 0.53 0.23 0.0232 1.28 1.2808 0.9226 3024630 ChemDiv3_004600 O=C(/C=C/c1ccco1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B03 compound treatment 0.218 0.0163 0.47 0.22 0.0132 0.73 0.8488 0.977 1681379 ChemDiv3_004601 CCCN1CCc2c(C#N)c(NC(=S)NC(=O)c3ccccc3)sc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B04 compound treatment 0.236 0.0343 0.99 0.231 0.0242 1.34 1.646 0.9888 3024754 ChemDiv3_004602 CCOc1ccc(cc1)C2=CC(c3cccc(OC)c3)c4ccccc4O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B05 compound treatment 0.209 0.00728 0.21 0.226 0.0192 1.06 0.9001 0.8307 1128626 ChemDiv3_004603 CCOC(=O)c1ccc2[nH]c3C(CCCc3c2c1)NC=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B06 compound treatment 0.209 0.00728 0.21 0.202 -0.00479 -0.26 -0.0388 -0.115 1152940 ChemDiv3_004604 CC(C)OC(=O)Cn1cnc2ccc(Br)cc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B07 compound treatment 0.205 0.00328 0.09 0.213 0.00621 0.34 0.31 0.8693 1774881 ChemDiv3_004605 CCOC(=O)/C(=C\1/NC(=O)Nc2ccccc12)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B08 compound treatment 0.195 -0.00672 -0.19 0.206 -7.86E-4 -0.04 -0.1677 -0.8448 3118521 ChemDiv3_004606 COc1ccccc1N2CCN(CC2)C3CCN(Cc4cc(OC)c(OC)c(OC)c4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B09 compound treatment 0.192 -0.00972 -0.28 0.2 -0.00679 -0.38 -0.4636 -0.9896 1248651 ChemDiv3_004607 Cc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)NN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B10 compound treatment 0.23 0.0283 0.82 0.22 0.0132 0.73 1.0934 0.9985 3118522 ChemDiv3_004608 CCN1C(=O)C(=Cc2cccn2c3ccc(O)cc3)C(=O)N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B11 compound treatment 0.247 0.0453 1.31 0.257 0.0502 2.78 2.8874 0.9407 1683239 ChemDiv3_004609 CC(=O)N(c1ccc2oc3CCCCc3c2c1)S(=O)(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B12 compound treatment 0.178 -0.0237 -0.68 0.195 -0.0118 -0.65 -0.9445 -0.9997 3118523 ChemDiv3_004610 CC1(C)CC2(CC(C)(OC2=O)C(=O)CSc3nc4ccccc4s3)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B13 compound treatment 0.213 0.0113 0.33 0.235 0.0282 1.56 1.3338 0.8364 1235086 ChemDiv3_004611 Clc1ccc(CCN2C(CC(=O)Nc3ccccc3)C(=O)N(Cc4ccccc4)C2=S)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B14 compound treatment 0.166 -0.0357 -1.03 0.174 -0.0328 -1.81 -2.0107 -0.964 3024755 ChemDiv3_004612 COc1ccc(/C=C/2\SC(=N)NC2=O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B15 compound treatment 0.217 0.0153 0.44 0.226 0.0192 1.06 1.0632 0.9239 1578381 ChemDiv3_004613 COc1ccc(CN2C(CC(=O)Nc3ccccc3)C(=O)N(C2=S)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B16 compound treatment 0.24 0.0383 1.1 0.27 0.0632 3.5 3.2534 0.8871 3024756 ChemDiv3_004614 COc1cccc(/C=C\2/NC(=O)N(Cc3ccc(F)cc3)C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B17 compound treatment 0.288 0.0863 2.49 0.337 0.13 7.2 6.853 0.8991 3118524 ChemDiv3_004615 N/C(=N\C(=O)/C=C/c1ccccc1)/Nc2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B18 compound treatment 0.204 0.00228 0.07 0.206 -7.86E-4 -0.04 0.0158 0.1999 3024757 ChemDiv3_004616 CCSc1nc2sc3COC(Cc3c2c(=O)n1c4ccc(OC)cc4)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B19 compound treatment 0.212 0.0103 0.3 0.231 0.0242 1.34 1.1569 0.8431 3118525 ChemDiv3_004617 N/C(=N\C(=O)c1cccc(Cl)c1)/Nc2nc3ccccc3s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B20 compound treatment 0.232 0.0303 0.87 0.248 0.0412 2.28 2.2296 0.9131 3118526 ChemDiv3_004618 O=C(Nc1nnc(s1)C2CCCCC2)C3c4ccccc4Oc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B21 compound treatment 0.21 0.00828 0.24 0.219 0.0122 0.68 0.6466 0.9022 1556779 ChemDiv3_004619 CC(N1C(=O)c2ccccc2C1=O)C(=O)OCC(=O)n3c4CCCCc4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B22 compound treatment 0.193 -0.00872 -0.25 0.198 -0.00879 -0.49 -0.5214 -0.9529 3118527 ChemDiv3_004620 CCOc1ccc(cc1)c2nc3s/c(=C\C4=Cc5ccccc5OC4)/c(=O)n3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B23 mock treatment 0.208 0.00628 0.18 0.238 0.0312 1.73 1.3492 0.777 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 B24 mock treatment 0.229 0.0273 0.79 0.222 0.0152 0.84 1.1513 0.9994 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C01 compound treatment 0.219 0.0173 0.5 0.203 -0.00379 -0.21 0.2041 0.3777 1870380 ChemDiv3_004621 CCc1cc(=O)oc2c(C)c3occ(c4ccc(Cl)cc4)c3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C02 compound treatment 0.195 -0.00672 -0.19 0.191 -0.0158 -0.87 -0.7545 -0.8434 3118528 ChemDiv3_004622 CCCOc1ccc(Oc2nc(nc(n2)N(C)C)N(C)C)nn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C03 compound treatment 0.189 -0.0127 -0.37 0.196 -0.0108 -0.6 -0.6812 -0.9726 3024758 ChemDiv3_004623 COC(=O)N1N=C(CC(C)C)CC1(O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C04 compound treatment 0.206 0.00428 0.12 0.211 0.00421 0.23 0.2521 0.9557 3118529 ChemDiv3_004624 CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C1O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C05 compound treatment 0.197 -0.00472 -0.14 0.19 -0.0168 -0.93 -0.7529 -0.8021 3118650 ChemDiv3_004625 O=C1c2ccccc2-c3n[nH]c(=O)c4ccc(N5CCOCC5)c1c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C06 compound treatment 0.187 -0.0147 -0.42 0.193 -0.0138 -0.76 -0.8393 -0.9617 3024759 ChemDiv3_004626 C[n+]1ccc(/C=C/c2ccccc2F)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C07 compound treatment 0.181 -0.0207 -0.6 0.201 -0.00579 -0.32 -0.6486 -0.9573 3118651 ChemDiv3_004627 Fc1nc(N2CCOCC2)c(F)c(NC(=O)CCC(=O)N3CCOCC3)c1F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C08 compound treatment 0.195 -0.00672 -0.19 0.212 0.00521 0.29 0.0671 0.193 3024760 ChemDiv3_004628 COc1ccc(/C=C/2\SC(=NC2=O)N(C)c3ccc(Cl)cc3)c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C09 compound treatment 0.182 -0.0197 -0.57 0.197 -0.00979 -0.54 -0.7847 -0.9997 3118652 ChemDiv3_004629 Cn1c(nc2cccc3cccc1c32)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C10 compound treatment 0.199 -0.00272 -0.08 0.201 -0.00579 -0.32 -0.2818 -0.855 3118653 ChemDiv3_004630 Cc1cc2/C(=c\3/sc4=NCN(Cn4c3=O)c5cccc(Br)c5)/C(=O)Nc2c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C11 compound treatment 0.184 -0.0177 -0.51 0.195 -0.0118 -0.65 -0.8222 -0.9927 1849841 ChemDiv3_004631 COc1cccc(NC(=O)CSc2nnc(N)s2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C12 compound treatment 0.23 0.0283 0.82 0.25 0.0432 2.39 2.2671 0.8975 3118654 ChemDiv3_004632 COc1ccc(cc1)c2c(c3ccc(OC)cc3)c4c(O)ncnc4n2Cc5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C13 compound treatment 0.186 -0.0157 -0.45 0.194 -0.0128 -0.71 -0.8206 -0.9768 3024761 ChemDiv3_004633 Oc1ccc(=O)n(CN2CCC(Cc3ccccc3)CC2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C14 compound treatment 0.174 -0.0277 -0.8 0.183 -0.0238 -1.32 -1.4955 -0.9714 1873344 ChemDiv3_004634 Cc1cccc(NC(=O)CSc2nc3CC(C)(C)CC(=O)c3cc2C#N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C15 compound treatment 0.179 -0.0227 -0.65 0.19 -0.0168 -0.93 -1.1197 -0.9854 3118655 ChemDiv3_004635 Clc1cccc(NC(=O)COC(=O)CCc2c[nH]c(=O)[nH]2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C16 compound treatment 0.2 -0.00172 -0.05 0.203 -0.00379 -0.21 -0.1831 -0.8509 3118656 ChemDiv3_004636 CC(C)CC(=O)/C=C\1/Nc2cc(Cl)ccc2OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C17 compound treatment 0.273 0.0713 2.05 0.251 0.0442 2.45 3.1826 0.9962 3024762 ChemDiv3_004637 Clc1ccc(cc1)c2nn(CC(=O)Nc3cccc4ccccc34)c(=O)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C18 compound treatment 0.189 -0.0127 -0.37 0.203 -0.00379 -0.21 -0.4073 -0.9648 1281710 ChemDiv3_004638 CC1(C)C2CCC1(C)C(C2)OCC[N+]3(C)CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C19 compound treatment 0.219 0.0173 0.5 0.247 0.0402 2.23 1.9255 0.8445 1406364 ChemDiv3_004639 O=c1sc2C3C(COc4ccccc34)CSc2n1c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C20 compound treatment 0.185 -0.0167 -0.48 0.185 -0.0218 -1.21 -1.1931 -0.9191 3118657 ChemDiv3_004640 Clc1ccccc1C(=O)Nc2c3CCCCc3nc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C21 compound treatment 0.186 -0.0157 -0.45 0.19 -0.0168 -0.93 -0.9771 -0.9455 1056705 ChemDiv3_004641 CCOC(=O)C[n+]1ccccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C22 compound treatment 0.171 -0.0307 -0.89 0.174 -0.0328 -1.81 -1.9088 -0.9456 3118658 ChemDiv3_004642 Clc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C23 mock treatment 0.182 -0.0197 -0.57 0.193 -0.0138 -0.76 -0.9412 -0.9895 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 C24 mock treatment 0.192 -0.00972 -0.28 0.214 0.00721 0.4 0.0842 0.1726 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D01 compound treatment 0.217 0.0153 0.44 0.221 0.0142 0.79 0.8676 0.9625 3024797 ChemDiv3_004643 CCC1(CN2CC3(CC)CN(C1)C2c4ccc(cc4)C(C)C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D02 compound treatment 0.195 -0.00672 -0.19 0.207 2.14E-4 0.01 -0.1285 -0.6626 3118659 ChemDiv3_004644 O=C(N1CCN=C1c2ccccc2)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D03 compound treatment 0.208 0.00628 0.18 0.207 2.14E-4 0.01 0.1364 0.7518 3118660 ChemDiv3_004645 Cc1ccccc1n2c(SCC(=O)O)nc3sc4COC(C)(C)Cc4c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D04 compound treatment 0.197 -0.00472 -0.14 0.2 -0.00679 -0.38 -0.3617 -0.9057 1163303 ChemDiv3_004646 CC(=O)Nc1ccc(cc1)n2c(C)nc(=O)c(c2C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D05 compound treatment 0.201 -7.19E-4 -0.02 0.226 0.0192 1.06 0.7371 0.6932 3118661 ChemDiv3_004647 CCn1c2/C(=N/O)/CCCc2c3cc(Br)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D06 compound treatment 0.195 -0.00672 -0.19 0.214 0.00721 0.4 0.1453 0.3275 1215655 ChemDiv3_004648 CC(C)COC(=O)Cn1cnc2ccc(Br)cc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D07 compound treatment 0.191 -0.0107 -0.31 0.203 -0.00379 -0.21 -0.3666 -0.9821 3118662 ChemDiv3_004649 NC(=O)CCNCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D08 compound treatment 0.186 -0.0157 -0.45 0.217 0.0102 0.57 0.0793 0.1094 3024798 ChemDiv3_004650 CC1CCCN(C1)C2CCN(Cc3ccccc3Cl)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D09 compound treatment 0.25 0.0483 1.39 0.255 0.0482 2.67 2.8703 0.954 1184645 ChemDiv3_004651 Cc1cc(C)c(cc1C)S(=O)(=O)Nc2cc3c4C(=O)CCCc4oc3c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D10 compound treatment 0.174 -0.0277 -0.8 0.187 -0.0198 -1.09 -1.339 -0.988 3024799 ChemDiv3_004652 Oc1ccc(Br)cc1/C=N/c2cccc3nsnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D11 compound treatment 0.245 0.0433 1.25 0.235 0.0282 1.56 1.986 0.9938 3118663 ChemDiv3_004653 COc1ccc(NS(=O)(=O)c2ccc3SC(=O)c4cccc2c34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D12 compound treatment 0.183 -0.0187 -0.54 0.2 -0.00679 -0.38 -0.647 -0.9843 3118664 ChemDiv3_004654 CC(CC1CC(C)(C)OC1=O)C(=O)Nc2nncs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D13 compound treatment 0.175 -0.0267 -0.77 0.186 -0.0208 -1.15 -1.3578 -0.981 1338252 ChemDiv3_004655 CCN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(CCc3ccccc3)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D14 compound treatment 0.26 0.0583 1.68 0.227 0.0202 1.12 1.9787 0.9805 3118665 ChemDiv3_004656 CCSC1=N/C(=C\c2ccc(cc2)C(C)C)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D15 compound treatment 0.192 -0.00972 -0.28 0.209 0.00221 0.12 -0.1114 -0.3645 3024800 ChemDiv3_004657 NC(=O)C1CCN(CC1)C(=S)Nc2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D16 compound treatment 0.194 -0.00772 -0.22 0.214 0.00721 0.4 0.1249 0.2734 1485635 ChemDiv3_004658 CCn1c2ccccc2c3cc(NC(=O)c4ccccc4C)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D17 compound treatment 0.239 0.0373 1.07 0.292 0.0852 4.71 4.0937 0.8466 1155119 ChemDiv3_004659 Clc1ccc(NC(=O)Nc2nc(cs2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D18 compound treatment 0.196 -0.00572 -0.16 0.208 0.00121 0.07 -0.069 -0.3879 3118666 ChemDiv3_004660 CCOC(=O)c1c(NC(=O)c2ccccc2)sc3COC(Cc13)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D19 compound treatment 0.188 -0.0137 -0.4 0.208 0.00121 0.07 -0.2321 -0.5787 1236887 ChemDiv3_004661 CC(=O)NC(=S)Nc1nc2ccccc2n1C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D20 compound treatment 0.192 -0.00972 -0.28 0.2 -0.00679 -0.38 -0.4636 -0.9896 3118667 ChemDiv3_004662 CC(C)c1nnc(NC(=O)/C=C/c2ccc3OCOc3c2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D21 compound treatment 0.206 0.00428 0.12 0.226 0.0192 1.06 0.839 0.7839 1788359 ChemDiv3_004663 COc1ccc(cc1)C(=O)OCC(=O)n2c(C)c(C)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D22 compound treatment 0.202 2.81E-4 0.01 0.222 0.0152 0.84 0.601 0.7139 3118668 ChemDiv3_004664 Cc1nn2c(=O)/c(=C/c3ccccc3)/sc2nc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D23 mock treatment 0.196 -0.00572 -0.16 0.202 -0.00479 -0.26 -0.3038 -0.974 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 D24 mock treatment 0.194 -0.00772 -0.22 0.204 -0.00279 -0.15 -0.2663 -0.9839 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E01 compound treatment 0.226 0.0243 0.7 0.213 0.00621 0.34 0.738 0.9465 1865983 ChemDiv3_004665 COc1ccc(cc1)c2cc(=O)oc3cc4occ(c5cccc(OC)c5)c4cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E02 compound treatment 0.207 0.00528 0.15 0.13 -0.0768 -4.25 -2.8965 -0.6813 1539024 ChemDiv3_004666 O=C(NC1(CC2CC3CC(C2)C1)C3)c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E03 compound treatment 0.21 0.00828 0.24 0.216 0.00921 0.51 0.5293 0.9402 3118669 ChemDiv3_004667 CCOc1ccc(/N=C/2\C(=O)N(CN3CCCCC3)c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E04 compound treatment 0.234 0.0323 0.93 0.246 0.0392 2.17 2.1921 0.9286 3024801 ChemDiv3_004668 CCNc1nc(NCC)nc(SCCOc2ccc(Br)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E05 compound treatment 0.198 -0.00372 -0.11 0.193 -0.0138 -0.76 -0.6151 -0.7986 3118670 ChemDiv3_004669 OC(=O)CNc1c(F)c(F)nc(F)c1F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E06 compound treatment 0.1 -0.102 -2.93 0.136 -0.0708 -3.92 -4.8425 -0.9898 3024802 ChemDiv3_004670 C[n+]1ccc(/C=C/c2ccccc2O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E07 compound treatment 0.211 0.00928 0.27 0.204 -0.00279 -0.15 0.0802 0.2597 3118671 ChemDiv3_004671 Fc1nc(N2CCCCC2)c(F)c(N3C(=O)CCC3=O)c1F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E08 compound treatment 0.188 -0.0137 -0.4 0.214 0.00721 0.4 0.0027 0.0047 3118672 ChemDiv3_004672 Oc1ccc(/N=C\2/SC(CC(=O)Nc3ccccc3)C(=O)N2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E09 compound treatment 0.199 -0.00272 -0.08 0.218 0.0112 0.62 0.3833 0.6129 3024803 ChemDiv3_004673 CC1(C)CC(=O)/C(=C/c2ccccc2)/C(C)(C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E10 compound treatment 0.3 0.0983 2.83 0.309 0.102 5.66 6.0021 0.9489 3118673 ChemDiv3_004674 COc1cc(cc(OC)c1OC)N2CN=c3s/c(=C\C=C\c4ccccc4)/c(=O)n3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E11 compound treatment 0.171 -0.0307 -0.89 0.204 -0.00279 -0.15 -0.7351 -0.8179 3024804 ChemDiv3_004675 CCCc1cc(O)nc(SCC(=O)NCCc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E12 compound treatment 0.204 0.00228 0.07 0.206 -7.86E-4 -0.04 0.0158 0.1999 1364723 ChemDiv3_004676 Cc1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E13 compound treatment 0.2 -0.00172 -0.05 0.206 -7.86E-4 -0.04 -0.0658 -0.9979 3118674 ChemDiv3_004677 Cc1ccc(cc1)c2nnc(o2)c3cc(C(=O)NN)c(C)nc3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E14 compound treatment 0.193 -0.00872 -0.25 0.201 -0.00579 -0.32 -0.4041 -0.9928 3024845 ChemDiv3_004678 CC1(C)OC(=O)C(=CNc2ccccc2)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E15 compound treatment 0.186 -0.0157 -0.45 0.199 -0.00779 -0.43 -0.625 -0.9997 3118811 ChemDiv3_004679 COC(=O)c1ccc(NC(=O)CSc2nc(=O)cc(N)n2c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E16 compound treatment 0.193 -0.00872 -0.25 0.214 0.00721 0.4 0.1046 0.2217 3024846 ChemDiv3_004680 O/N=C/1\NC(=O)\C(=C/c2ccc(O)cc2)\S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E17 compound treatment 0.229 0.0273 0.79 0.24 0.0332 1.84 1.8555 0.9283 3118812 ChemDiv3_004681 FC(F)(F)c1cccc(NC(=O)Cn2nc(c3ccccc3)c4ccccc4c2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E18 compound treatment 0.195 -0.00672 -0.19 0.212 0.00521 0.29 0.0671 0.193 1283219 ChemDiv3_004682 CC1(C)C2CCC1(C)C(C2)NC(=O)CC[N+](C)(C)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E19 compound treatment 0.242 0.0403 1.16 0.263 0.0562 3.11 3.0203 0.9097 3118813 ChemDiv3_004683 Brc1ccc(cc1)N2C(=O)C3Sc4[nH]c(=O)sc4C(/C=C/c5ccccc5)C3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E20 compound treatment 0.212 0.0103 0.3 0.233 0.0262 1.45 1.2351 0.8343 3024848 ChemDiv3_004684 CN1CCCNC1c2ccc(o2)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E21 compound treatment 0.192 -0.00972 -0.28 0.21 0.00321 0.18 -0.0723 -0.218 3118814 ChemDiv3_004685 CCOC(=O)C[N+](C)(C)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E22 compound treatment 0.195 -0.00672 -0.19 0.205 -0.00179 -0.1 -0.2068 -0.9512 1279489 ChemDiv3_004686 CCn1c(nc2ccccc12)c3nonc3N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E23 mock treatment 0.198 -0.00372 -0.11 0.202 -0.00479 -0.26 -0.263 -0.9208 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 E24 mock treatment 0.197 -0.00472 -0.14 0.223 0.0162 0.9 0.5382 0.5931 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F01 compound treatment 0.234 0.0323 0.93 0.26 0.0532 2.94 2.7399 0.8873 3118815 ChemDiv3_004687 CCC1(CC)Cc2ccccc2-c3[nH]c4nnc(S)n4c(=O)c31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F02 compound treatment 0.197 -0.00472 -0.14 0.202 -0.00479 -0.26 -0.2834 -0.9521 3024849 ChemDiv3_004688 COc1ccc(/C=C/C(=O)N2CCN=C2c3ccccc3)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F03 compound treatment 0.213 0.0113 0.33 0.229 0.0222 1.23 1.099 0.8644 3118816 ChemDiv3_004689 COc1ccccc1n2c(=O)c3c4CCCc4sc3n5c(S)nnc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F04 compound treatment 0.193 -0.00872 -0.25 0.207 2.14E-4 0.01 -0.1693 -0.673 1684840 ChemDiv3_004690 Cc1cc(=O)oc2cc(OCC(=O)N)c(Cl)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F05 compound treatment 0.227 0.0253 0.73 0.224 0.0172 0.95 1.1887 0.9913 1206179 ChemDiv3_004691 CC(C)c1ccc2[nH]c3C(O)CCCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F06 compound treatment 0.193 -0.00872 -0.25 0.205 -0.00179 -0.1 -0.2476 -0.9168 3118817 ChemDiv3_004692 COc1cc(/C=C/C(=O)N2CCC(C)CC2)ccc1OCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F07 compound treatment 0.202 2.81E-4 0.01 0.214 0.00721 0.4 0.288 0.7213 3024850 ChemDiv3_004693 O=C(C[n+]1ccccc1)Nc2c3CCCc3nc4CCCCc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F08 compound treatment 0.197 -0.00472 -0.14 0.217 0.0102 0.57 0.3035 0.522 1604185 ChemDiv3_004694 COc1cccc(OC)c1C(=O)N2CCN(CC2)C(=O)COc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F09 compound treatment 0.222 0.0203 0.58 0.265 0.0582 3.22 2.6909 0.822 3118818 ChemDiv3_004695 Cc1cc(ccc1Cl)S(=O)(=O)Nc2ccc3oc4CCC(Cc4c3c2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F10 compound treatment 0.191 -0.0107 -0.31 0.217 0.0102 0.57 0.1812 0.2813 1142903 ChemDiv3_004696 NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)N3CCCCC3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F11 compound treatment 0.254 0.0523 1.51 0.254 0.0472 2.61 2.9127 0.9658 1284552 ChemDiv3_004697 CCOC(=O)c1c(oc2ccc(cc12)N(C(=O)C)S(=O)(=O)c3ccc(OC)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F12 compound treatment 0.194 -0.00772 -0.22 0.209 0.00221 0.12 -0.0707 -0.2783 3024851 ChemDiv3_004698 CC(CC1CC(C)OC1=O)C(=O)NC(=S)Nc2nncs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F13 compound treatment 0.217 0.0153 0.44 0.225 0.0182 1.01 1.0241 0.9311 1398812 ChemDiv3_004699 COC(=O)CN1C(CC(=O)Nc2ccc(F)cc2)C(=O)N(C1=S)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F14 compound treatment 0.292 0.0903 2.6 0.325 0.118 6.54 6.465 0.9184 3024852 ChemDiv3_004700 CCOC(=O)COc1ccccc1/C=C/2\N=C(SCC)SC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F15 compound treatment 0.2 -0.00172 -0.05 0.208 0.00121 0.07 0.0125 0.1495 1332272 ChemDiv3_004701 CCNC(=O)CC1N(NC(=O)c2ccccc2)C(=S)N(CC)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F16 compound treatment 0.208 0.00628 0.18 0.232 0.0252 1.4 1.1145 0.7922 3118819 ChemDiv3_004702 CCn1c2ccccc2c3cc(NC(=O)Oc4ccccc4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F17 compound treatment 0.239 0.0373 1.07 0.261 0.0542 3.0 2.8809 0.9041 1303305 ChemDiv3_004703 COc1ccc2nc(SC(=O)c3ccccc3)nc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F18 compound treatment 0.21 0.00828 0.24 0.231 0.0242 1.34 1.1161 0.8202 3118820 ChemDiv3_004704 CC(C)C1Cc2c(CO1)sc3nc(SCc4ccc(Cl)c(Cl)c4)nc(N)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F19 compound treatment 0.205 0.00328 0.09 0.212 0.00521 0.29 0.2709 0.8922 3024853 ChemDiv3_004705 CCc1ccc2NC(=O)N(C(=C)c2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F20 compound treatment 0.203 0.00128 0.04 0.221 0.0142 0.79 0.5822 0.7395 3118821 ChemDiv3_004706 COCc1nnc(NC(=O)/C=C/c2ccc3OCOc3c2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F21 compound treatment 0.235 0.0333 0.96 0.261 0.0542 3.0 2.7994 0.8889 1870814 ChemDiv3_004707 Fc1ccc(Nc2nc(Nc3ccc(F)cc3)nc(n2)N4CCCCC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F22 compound treatment 0.216 0.0143 0.41 0.233 0.0262 1.45 1.3167 0.8733 3118822 ChemDiv3_004708 O=c1/c(=C/c2cccs2)/sc3nc(=O)c(Cc4ccccc4)nn13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F23 mock treatment 0.206 0.00428 0.12 0.217 0.0102 0.57 0.4869 0.8417 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 F24 mock treatment 0.194 -0.00772 -0.22 0.217 0.0102 0.57 0.2423 0.399 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G01 compound treatment 0.209 0.00728 0.21 0.199 -0.00779 -0.43 -0.1562 -0.326 1867727 ChemDiv3_004709 CCCCc1cc(=O)oc2cc3oc4CCCCc4c3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G02 compound treatment 0.208 0.00628 0.18 0.22 0.0132 0.73 0.645 0.8563 3118823 ChemDiv3_004710 Cc1ccccc1OCc2nnc3c4cnn(Cc5ccccc5)c4ncn23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G03 compound treatment 0.198 -0.00372 -0.11 0.203 -0.00379 -0.21 -0.2239 -0.9516 3118824 ChemDiv3_004711 CC1CCN(CN2C(=O)/C(=N\c3ccccc3C)/c4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G04 compound treatment 0.194 -0.00772 -0.22 0.214 0.00721 0.4 0.1249 0.2734 3024855 ChemDiv3_004712 CCNc1nc(OCC=C)nc(n1)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G05 compound treatment 0.221 0.0193 0.56 0.231 0.0242 1.34 1.3403 0.9241 3118825 ChemDiv3_004713 Fc1nc(OCC=C)c2Oc3cc(Br)c(Br)cc3Oc2c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G06 compound treatment 0.092 -0.11 -3.16 0.171 -0.0358 -1.98 -3.6362 -0.9746 3024856 ChemDiv3_004714 Oc1ccccc1/C=C/c2cc[n+](CC=C)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G07 compound treatment 0.19 -0.0117 -0.34 0.204 -0.00279 -0.15 -0.3478 -0.9368 3118826 ChemDiv3_004715 COc1ccccc1/C=C/C(=O)Nc2nc(N)n(n2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G08 compound treatment 0.194 -0.00772 -0.22 0.216 0.00921 0.51 0.2032 0.3653 3024857 ChemDiv3_004716 Oc1ccc(/N=C\2/SCC(=O)N2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G09 compound treatment 0.2 -0.00172 -0.05 0.214 0.00721 0.4 0.2472 0.6146 3118827 ChemDiv3_004717 CC1(C)NC(C)(C)C(=C1)C(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G10 compound treatment 0.196 -0.00572 -0.16 0.225 0.0182 1.01 0.5961 0.5837 3024858 ChemDiv3_004718 Cc1cc(C)cc(c1)N2C(SCC2=O)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G11 compound treatment 0.236 0.0343 0.99 0.229 0.0222 1.23 1.5678 0.9941 3118828 ChemDiv3_004719 COc1ccc(cc1NC(=S)NC(=O)Cc2ccc(Cl)cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G12 compound treatment 0.27 0.0683 1.97 0.302 0.0952 5.27 5.1168 0.9098 3024899 ChemDiv3_004720 COc1cccc(/C=C/2\CC(C)C/C(=C\c3ccccc3OC)/C2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G13 compound treatment 0.189 -0.0127 -0.37 0.182 -0.0248 -1.37 -1.2289 -0.8657 3118829 ChemDiv3_004721 CCCc1n(CC(O)COc2ccccc2C)c3ccccc3[n+]1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G14 compound treatment 0.119 -0.0827 -2.38 0.112 -0.0948 -5.24 -5.3943 -0.9363 3024900 ChemDiv3_004722 CC(C)n1nc(O)c2C(SCC(=O)Nc21)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G15 compound treatment 0.219 0.0173 0.5 0.219 0.0122 0.68 0.8301 0.9887 3118830 ChemDiv3_004723 CN(/C(=N/S(=O)(=O)c1ccc(C)cc1)/c2ccccc2)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G16 compound treatment 0.196 -0.00572 -0.16 0.203 -0.00379 -0.21 -0.2647 -0.993 3024901 ChemDiv3_004724 CCOC(=O)CN1C(=O)S/C(=C\c2ccc(cc2)C(=O)O)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G17 compound treatment 0.188 -0.0137 -0.4 0.199 -0.00779 -0.43 -0.5842 -0.9991 3118831 ChemDiv3_004725 CCN(CC)S(=O)(=O)c1cc(ccc1C)c2nn(C)c(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G18 compound treatment 0.188 -0.0137 -0.4 0.199 -0.00779 -0.43 -0.5842 -0.9991 3024902 ChemDiv3_004726 COC(=O)COc1ccc(Oc2nc(SC)nc(n2)N(C)C)nn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G19 compound treatment 0.197 -0.00472 -0.14 0.208 0.00121 0.07 -0.0487 -0.3208 1436626 ChemDiv3_004727 COc1cc2CCN(Cc2cc1OC)C(=S)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G20 compound treatment 0.279 0.0773 2.23 0.296 0.0892 4.94 5.0655 0.9354 3118832 ChemDiv3_004728 CN(C)c1ccc(/C=C\2/S/C(=N/O)/NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G21 compound treatment 0.192 -0.00972 -0.28 0.206 -7.86E-4 -0.04 -0.2288 -0.8072 3024903 ChemDiv3_004729 CCCOc1ccc(=O)n(C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G22 compound treatment 0.193 -0.00872 -0.25 0.194 -0.0128 -0.71 -0.6779 -0.903 3024904 ChemDiv3_004730 COC(=O)Cn1c2ccc(Cl)cc2c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G23 mock treatment 0.196 -0.00572 -0.16 0.207 2.14E-4 0.01 -0.1082 -0.6546 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 G24 mock treatment 0.201 -7.19E-4 -0.02 0.213 0.00621 0.34 0.2285 0.6633 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H01 compound treatment 0.239 0.0373 1.07 0.235 0.0282 1.56 1.8637 0.9834 3118833 ChemDiv3_004731 CC1(C)Cc2ccccc2-c3c1c(=O)n(Cc4ccccc4)c5nnc(S)n35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H02 compound treatment 0.253 0.0513 1.48 0.273 0.0662 3.66 3.6357 0.9203 1871178 ChemDiv3_004732 O=C(Oc1cccc2cccnc12)N3c4ccccc4Sc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H03 compound treatment 0.241 0.0393 1.13 0.25 0.0432 2.39 2.4913 0.9417 3024905 ChemDiv3_004733 CC(C)C1Cc2c(CO1)sc3nc(SCC(=O)Nc4ccccc4)nc(N)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H04 compound treatment 0.194 -0.00772 -0.22 0.203 -0.00379 -0.21 -0.3054 -0.9995 1556837 ChemDiv3_004734 CC(C)C(N1C(=O)c2ccccc2C1=O)C(=O)Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H05 compound treatment 0.172 -0.0297 -0.86 0.174 -0.0328 -1.81 -1.8884 -0.9413 3024907 ChemDiv3_004735 Cc1ccc2[nH]c3/C(=N\CC=C)/CCCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H06 compound treatment 0.176 -0.0257 -0.74 0.193 -0.0138 -0.76 -1.0635 -0.9999 1227251 ChemDiv3_004736 COc1cc(cc(OC)c1OC)C(=O)OCC(=O)Nc2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H07 compound treatment 0.18 -0.0217 -0.63 0.199 -0.00779 -0.43 -0.7473 -0.9834 3118962 ChemDiv3_004737 COc1ccc(/C=C/C(=O)Nc2c3CCCc3nc4CCCCc24)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H08 compound treatment 0.197 -0.00472 -0.14 0.215 0.00821 0.45 0.2252 0.4747 3024908 ChemDiv3_004738 CCCOC(=O)CSc1nc(N)c(C#N)c(c1C#N)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H09 compound treatment 0.192 -0.00972 -0.28 0.21 0.00321 0.18 -0.0723 -0.218 1320144 ChemDiv3_004739 Cc1cc(ccc1Cl)S(=O)(=O)Nc2cc(Br)c3oc4CCCC(=O)c4c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H10 compound treatment 0.191 -0.0107 -0.31 0.219 0.0122 0.68 0.2594 0.3491 1303471 ChemDiv3_004740 O=C1N(CNc2ccccc2)CCN1CNc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H11 compound treatment 0.224 0.0223 0.64 0.245 0.0382 2.11 1.9492 0.8821 1244728 ChemDiv3_004741 Cc1ccc(C)c(c1)S(=O)(=O)Nc2ccc3oc4CCC(Cc4c3c2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H12 compound treatment 0.173 -0.0287 -0.83 0.187 -0.0198 -1.09 -1.3594 -0.9905 3118963 ChemDiv3_004742 CCOc1ccc(Nc2nc(cs2)C3(C)CC4(CC(C)(C)OC4=O)C(=O)O3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H13 compound treatment 0.195 -0.00672 -0.19 0.211 0.00421 0.23 0.0279 0.0922 3024909 ChemDiv3_004743 CCN/1C(=O)CC(S\C1=N/c2ccccc2)C(=O)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H14 compound treatment 0.185 -0.0167 -0.48 0.209 0.00221 0.12 -0.2541 -0.5111 3024910 ChemDiv3_004744 CCSC1=N/C(=C\c2cc(Br)c(OC(=O)C)c(OC)c2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H15 compound treatment 0.184 -0.0177 -0.51 0.203 -0.00379 -0.21 -0.5092 -0.9225 1580209 ChemDiv3_004745 COC(=O)CN1C(CC(=O)Nc2ccc(OC)cc2)C(=O)N(Cc3ccccc3)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H16 compound treatment 0.191 -0.0107 -0.31 0.196 -0.0108 -0.6 -0.6404 -0.953 3024911 ChemDiv3_004746 O=C(NCc1ccc2OCOc2c1)Oc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H17 compound treatment 0.233 0.0313 0.9 0.228 0.0212 1.17 1.4675 0.9915 3118964 ChemDiv3_004747 N(c1ccccc1)c2nc(Nc3ccccc3)nc(Sc4nc5ccccc5[nH]4)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H18 compound treatment 0.194 -0.00772 -0.22 0.195 -0.0118 -0.65 -0.6184 -0.8976 3118965 ChemDiv3_004748 CSc1nc2sc3COC(C)(C)Cc3c2c(=O)n1c4cccc(Br)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H19 compound treatment 0.211 0.00928 0.27 0.21 0.00321 0.18 0.3149 0.9803 1787885 ChemDiv3_004749 O=C(N1c2ccccc2Sc3ccccc13)c4ccncc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H20 compound treatment 0.205 0.00328 0.09 0.213 0.00621 0.34 0.31 0.8693 3118966 ChemDiv3_004750 COCc1nnc(NC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H21 compound treatment 0.199 -0.00272 -0.08 0.198 -0.00879 -0.49 -0.3991 -0.8106 3024912 ChemDiv3_004751 N/C(=N/C=C1C(=O)NC(=O)NC1=O)/Nc2nc3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H22 compound treatment 0.207 0.00528 0.15 0.223 0.0162 0.9 0.742 0.8154 3118967 ChemDiv3_004752 Cc1nn2c(=O)/c(=C/C=C/c3ccccc3)/sc2nc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H23 mock treatment 0.194 -0.00772 -0.22 0.202 -0.00479 -0.26 -0.3445 -0.9962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 H24 mock treatment 0.198 -0.00372 -0.11 0.2 -0.00679 -0.38 -0.3413 -0.8741 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I01 compound treatment 0.208 0.00628 0.18 0.214 0.00721 0.4 0.4103 0.936 1277008 ChemDiv3_004753 O=c1oc2cc3occ(c4ccccc4)c3cc2c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I02 compound treatment 0.204 0.00228 0.07 0.214 0.00721 0.4 0.3287 0.8126 3118968 ChemDiv3_004754 Cc1ccc(cc1)c2nnc3c4cnn(c5ccccc5)c4ncn23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I03 compound treatment 0.196 -0.00572 -0.16 0.215 0.00821 0.45 0.2048 0.4237 3024913 ChemDiv3_004755 N/C(=N/O)/CC(=O)Nc1cccc(c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I04 compound treatment 0.182 -0.0197 -0.57 0.202 -0.00479 -0.26 -0.5891 -0.9396 3118969 ChemDiv3_004756 Cc1c(NC(=O)Nc2ccc(C)cc2)sc(=S)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I05 compound treatment 0.193 -0.00872 -0.25 0.203 -0.00379 -0.21 -0.3258 -0.9959 3024914 ChemDiv3_004757 Brc1cnc(nc1N2CCOCC2)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I06 compound treatment 0.196 -0.00572 -0.16 0.21 0.00321 0.18 0.0092 0.038 3118970 ChemDiv3_004758 OC(=O)CC(NCc1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I07 compound treatment 0.193 -0.00872 -0.25 0.203 -0.00379 -0.21 -0.3258 -0.9959 3118971 ChemDiv3_004759 OC(=O)CCC(=O)Nc1nc2NC(=O)CC(c3ccccc3)n2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I08 compound treatment 0.226 0.0243 0.7 0.256 0.0492 2.72 2.4203 0.8609 3024915 ChemDiv3_004760 COc1cc(/C=C/2\SC(=NC2=O)N(C)c3ccc(O)cc3)ccc1OCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I09 compound treatment 0.231 0.0293 0.84 0.232 0.0252 1.4 1.5833 0.971 1474160 ChemDiv3_004761 Clc1cccc(NC(=O)Nc2ccc3c(c2)oc4ccccc43)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I10 compound treatment 0.211 0.00928 0.27 0.223 0.0162 0.9 0.8235 0.8797 3118972 ChemDiv3_004762 COc1ccc(cc1OC)C2NC(=S)NC(=C2)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I11 compound treatment 0.186 -0.0157 -0.45 0.205 -0.00179 -0.1 -0.3902 -0.8415 3118973 ChemDiv3_004763 NC(=O)c1ccccc1OCC(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I12 compound treatment 0.191 -0.0107 -0.31 0.191 -0.0158 -0.87 -0.8361 -0.9024 1870736 ChemDiv3_004764 COc1ccc2[nH]c3C(NCCc3c2c1)C4CCC(=CC4)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I13 compound treatment 0.206 0.00428 0.12 0.206 -7.86E-4 -0.04 0.0565 0.432 1866294 ChemDiv3_004765 OC(COc1ccc(Br)cc1)Cn2ccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I14 compound treatment 0.183 -0.0187 -0.54 0.195 -0.0118 -0.65 -0.8426 -0.9956 3118974 ChemDiv3_004766 COc1ccc(CNCC(C)NCc2ccc(OC)c(OC)c2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I15 compound treatment 0.138 -0.0637 -1.84 0.176 -0.0308 -1.7 -2.5031 -0.9993 3024962 ChemDiv3_004767 Cc1ccc(cc1S(=O)(=O)NCc2cccnc2)c3nnc(S)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I16 compound treatment 0.257 0.0553 1.59 0.266 0.0592 3.28 3.4434 0.9451 3118975 ChemDiv3_004768 CN1C(=O)S/C(=C/c2ccccc2OCc3ccc(cc3)C(=O)O)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I17 compound treatment 0.196 -0.00572 -0.16 0.204 -0.00279 -0.15 -0.2255 -0.9994 3024963 ChemDiv3_004769 Cc1ccc(cc1S(=O)(=O)N2CCOCC2)c3nn(C)c(=O)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I18 compound treatment 0.198 -0.00372 -0.11 0.195 -0.0118 -0.65 -0.5369 -0.8124 3118976 ChemDiv3_004770 CC(CC(=O)O)CC(=O)Nc1ccccc1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I19 compound treatment 0.205 0.00328 0.09 0.217 0.0102 0.57 0.4665 0.8141 1470431 ChemDiv3_004771 CCOc1ccc(cc1)C(=O)N2CCc3cc(OC)c(OC)cc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I20 compound treatment 0.179 -0.0227 -0.65 0.198 -0.00879 -0.49 -0.8068 -0.9892 3024964 ChemDiv3_004772 CC(CN1CCCCC1)OC(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I21 compound treatment 0.219 0.0173 0.5 0.209 0.00221 0.12 0.4388 0.8555 3118977 ChemDiv3_004773 CCSc1nc(SCC)c2c3CCCCc3[nH]c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I22 compound treatment 0.206 0.00428 0.12 0.213 0.00621 0.34 0.3304 0.9044 3024965 ChemDiv3_004774 CC(C)n1c2ccc(Cl)cc2c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I23 mock treatment 0.19 -0.0117 -0.34 0.206 -7.86E-4 -0.04 -0.2696 -0.7916 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 I24 mock treatment 0.199 -0.00272 -0.08 0.205 -0.00179 -0.1 -0.1253 -0.9934 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J01 compound treatment 0.21 0.00828 0.24 0.215 0.00821 0.45 0.4902 0.9548 1370693 ChemDiv3_004775 OC(=O)CCNC(=O)c1cccnc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J02 compound treatment 0.22 0.0183 0.53 0.253 0.0462 2.56 2.1807 0.8353 3118978 ChemDiv3_004776 CC1=CC(C)(C)N(C(=O)/C=C/c2ccccc2)c3ccc(C)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J03 compound treatment 0.309 0.107 3.09 0.304 0.0972 5.38 5.9899 0.9654 1327411 ChemDiv3_004777 Fc1ccc(Nc2cccc3nonc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J04 compound treatment 0.185 -0.0167 -0.48 0.195 -0.0118 -0.65 -0.8018 -0.9889 1573339 ChemDiv3_004778 COc1ccccc1c2coc3cc(OCC(=O)OCC(C)C)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J05 compound treatment 0.185 -0.0167 -0.48 0.197 -0.00979 -0.54 -0.7236 -0.9983 1494509 ChemDiv3_004779 Cc1ccc2[nH]c3C(CCCc3c2c1)NC4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J06 compound treatment 0.218 0.0163 0.47 0.239 0.0322 1.78 1.5922 0.8638 3118979 ChemDiv3_004780 Cc1cccc(NC(=O)COC(=O)/C=C/c2ccc(F)cc2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J07 compound treatment 0.19 -0.0117 -0.34 0.201 -0.00579 -0.32 -0.4652 -0.9996 3119110 ChemDiv3_004781 NC(=O)CN1C(=O)C2(C(=C(N)OC3=C2C(=O)CCC3)C#N)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J08 compound treatment 0.21 0.00828 0.24 0.227 0.0202 1.12 0.9596 0.8391 3024966 ChemDiv3_004782 CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(cc2)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J09 compound treatment 0.231 0.0293 0.84 0.268 0.0612 3.39 2.9917 0.8571 3119111 ChemDiv3_004783 CCc1ccc(cc1)S(=O)(=O)/N=C\2/C=C(Nc3ccccc3)C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J10 compound treatment 0.205 0.00328 0.09 0.226 0.0192 1.06 0.8186 0.767 3024967 ChemDiv3_004784 Cc1ccc(cc1)S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc5ccccc5)c2=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J11 compound treatment 0.239 0.0373 1.07 0.242 0.0352 1.95 2.1375 0.9607 1676345 ChemDiv3_004785 CC(C)c1ccc(cc1)S(=O)(=O)Nc2cc3c4CCCCc4oc3c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J12 compound treatment 0.187 -0.0147 -0.42 0.192 -0.0148 -0.82 -0.8785 -0.9532 3119112 ChemDiv3_004786 Cc1ccc(cc1)C2=NNC(=O)C(C2)P(=O)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J13 compound treatment 0.139 -0.0627 -1.81 0.158 -0.0488 -2.7 -3.1869 -0.981 1618837 ChemDiv3_004787 OC(C1CCN(CC1)C(=S)Nc2ccccc2)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J14 compound treatment 0.189 -0.0127 -0.37 0.216 0.00921 0.51 0.1013 0.1613 3024968 ChemDiv3_004788 CC/1=NOC(=O)\C1=C/C=C\c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J15 compound treatment 0.224 0.0223 0.64 0.241 0.0342 1.89 1.7927 0.8968 3119113 ChemDiv3_004789 Fc1ccc(CCN2C(CC(=O)Nc3ccc(F)cc3)C(=O)N(C2=S)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J16 compound treatment 0.198 -0.00372 -0.11 0.205 -0.00179 -0.1 -0.1457 -0.9992 1548968 ChemDiv3_004790 CCn1c2ccccc2c3cc(NC(=O)CCC4CCCCC4)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J17 compound treatment 0.189 -0.0127 -0.37 0.193 -0.0138 -0.76 -0.7986 -0.9436 3024969 ChemDiv3_004791 COc1ccccc1C(=O)n2nc(C)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J18 compound treatment 0.175 -0.0267 -0.77 0.192 -0.0148 -0.82 -1.123 -0.9995 3119114 ChemDiv3_004792 Cc1cccc(c1)n2c(=O)c3c4CCCCc4sc3n5c(S)nnc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J19 compound treatment 0.209 0.00728 0.21 0.224 0.0172 0.95 0.8219 0.8427 3024970 ChemDiv3_004793 CC1(C)CC(C)(c2ccc(Cl)cc2)c3ccccc3N1C(=O)c4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J20 compound treatment 0.193 -0.00872 -0.25 0.199 -0.00779 -0.43 -0.4823 -0.9671 3119115 ChemDiv3_004794 O=c1/c(=C/c2ccccc2)/sc3nc(nn13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J21 compound treatment 0.193 -0.00872 -0.25 0.199 -0.00779 -0.43 -0.4823 -0.9671 3024971 ChemDiv3_004795 Cc1ccc(/N=C(\N)/Nc2nc(=O)cc(C)[nH]2)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J22 compound treatment 0.19 -0.0117 -0.34 0.204 -0.00279 -0.15 -0.3478 -0.9368 3119116 ChemDiv3_004796 CCCN1C(=O)/C(=c/2\sc3nc(=O)c(nn3c2=O)c4ccccc4)/c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J23 mock treatment 0.192 -0.00972 -0.28 0.202 -0.00479 -0.26 -0.3853 -0.9996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 J24 mock treatment 0.199 -0.00272 -0.08 0.196 -0.0108 -0.6 -0.4774 -0.7931 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K01 compound treatment 0.211 0.00928 0.27 0.216 0.00921 0.51 0.5497 0.9547 1870397 ChemDiv3_004797 COc1ccc(cc1)c2coc3c(C)c4oc(=O)c5cc(OC)ccc5c4cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K02 compound treatment 0.207 0.00528 0.15 0.208 0.00121 0.07 0.1551 0.9324 3119117 ChemDiv3_004798 COc1ccc(cc1)c2nc3c4cnn(c5cccc(C)c5)c4ncn3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K03 compound treatment 0.216 0.0143 0.41 0.245 0.0382 2.11 1.7862 0.8292 1862416 ChemDiv3_004799 CCCCC(=O)Nc1ccc2oc(nc2c1)c3ccc(O)c(Br)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K04 compound treatment 0.19 -0.0117 -0.34 0.206 -7.86E-4 -0.04 -0.2696 -0.7916 3024972 ChemDiv3_004800 CCSc1nc2sc3CCCCc3c2c4nnc(S)n14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K05 compound treatment 0.149 -0.0527 -1.52 0.154 -0.0528 -2.92 -3.1396 -0.9536 3119118 ChemDiv3_004801 Oc1ccccc1Oc2c(F)c(F)nc(N3CCCC3)c2F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K06 compound treatment 0.191 -0.0107 -0.31 0.204 -0.00279 -0.15 -0.3274 -0.9484 3024973 ChemDiv3_004802 Cc1ccccc1OCCn2cc(/C(=N/O)/N)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K07 compound treatment 0.184 -0.0177 -0.51 0.203 -0.00379 -0.21 -0.5092 -0.9225 3119119 ChemDiv3_004803 O=C1CCC(=O)N1c2nc3NC(=O)CC(c4ccccc4)n3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K08 compound treatment 0.197 -0.00472 -0.14 0.202 -0.00479 -0.26 -0.2834 -0.9521 3024974 ChemDiv3_004804 CC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Cl)cc5)cnc4c3cc2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K09 compound treatment 0.189 -0.0127 -0.37 0.207 2.14E-4 0.01 -0.2508 -0.6839 1204823 ChemDiv3_004805 COc1ccc(CNC(=O)NC(C)(C)c2cccc(c2)C(=C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K10 compound treatment 0.255 0.0533 1.54 0.268 0.0612 3.39 3.4809 0.936 3119120 ChemDiv3_004806 CCCC(=O)Nc1ccc(cc1)c2nc3cc4ccccc4cc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K11 compound treatment 0.201 -7.19E-4 -0.02 0.237 0.0302 1.67 1.1675 0.6983 3024127 ChemDiv3_004807 CCOc1nc(NCC=C)nc(Nc2ccc(cc2)c3nc4ccccc4o3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K12 compound treatment 0.206 0.00428 0.12 0.206 -7.86E-4 -0.04 0.0565 0.432 1545881 ChemDiv3_004808 Cn1ccnc1SCC(=O)Nc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K13 compound treatment 0.171 -0.0307 -0.89 0.181 -0.0258 -1.43 -1.6349 -0.9737 1325413 ChemDiv3_004809 C=CCNC(=S)N1CCN(CC1)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K14 compound treatment 0.193 -0.00872 -0.25 0.19 -0.0168 -0.93 -0.8344 -0.8672 3119121 ChemDiv3_004810 CC(CNCc1ccc2OCOc2c1)NCc3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K15 compound treatment 0.185 -0.0167 -0.48 0.202 -0.00479 -0.26 -0.528 -0.9602 3119122 ChemDiv3_004811 CCOc1ccc(cc1)c2nnc(N3CCCCC3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K16 compound treatment 0.204 0.00228 0.07 0.223 0.0162 0.9 0.6809 0.7569 3024128 ChemDiv3_004812 CC(C)N1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K17 compound treatment 0.19 -0.0117 -0.34 0.209 0.00221 0.12 -0.1522 -0.4236 3119123 ChemDiv3_004813 CCNS(=O)(=O)c1cc(ccc1C)c2nn(C)c(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K18 compound treatment 0.192 -0.00972 -0.28 0.199 -0.00779 -0.43 -0.5027 -0.9783 3024129 ChemDiv3_004814 CC(CC(=O)O)CC(=O)Nc1cccc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K19 compound treatment 0.186 -0.0157 -0.45 0.189 -0.0178 -0.98 -1.0162 -0.938 3119124 ChemDiv3_004815 O=C1CS/C(=N\c2ccccc2)/N1S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K20 compound treatment 0.175 -0.0267 -0.77 0.184 -0.0228 -1.26 -1.436 -0.972 3024130 ChemDiv3_004816 CN(CCOC(=O)C1c2ccccc2Oc3ccccc13)Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K21 compound treatment 0.193 -0.00872 -0.25 0.2 -0.00679 -0.38 -0.4432 -0.9809 1215426 ChemDiv3_004817 CC(C)CCNc1nnnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K22 compound treatment 0.204 0.00228 0.07 0.206 -7.86E-4 -0.04 0.0158 0.1999 3119125 ChemDiv3_004818 Cc1nn(C(=O)CNC(=O)c2ccccc2)c(C)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K23 mock treatment 0.183 -0.0187 -0.54 0.191 -0.0158 -0.87 -0.9991 -0.9732 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 K24 mock treatment 0.201 -7.19E-4 -0.02 0.203 -0.00379 -0.21 -0.1628 -0.7733 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L01 compound treatment 0.214 0.0123 0.35 0.227 0.0202 1.12 1.0412 0.8875 1529468 ChemDiv3_004819 CC(C)Oc1ccc(cc1)C(=O)NC(CC(=O)O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L02 compound treatment 0.214 0.0123 0.35 0.23 0.0232 1.28 1.1585 0.8696 1439481 ChemDiv3_004820 CCOc1ccc(cc1)C2=C(CN3CCOCC3)C(c4ccccc4)c5ccccc5O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L03 compound treatment 0.216 0.0143 0.41 0.218 0.0112 0.62 0.7298 0.9801 1562687 ChemDiv3_004821 CC(C)COc1ccc(cc1)C(CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L04 compound treatment 0.184 -0.0177 -0.51 0.2 -0.00679 -0.38 -0.6266 -0.9886 3119126 ChemDiv3_004822 FC(F)(F)c1oc2cc(OC(=O)c3ccco3)ccc2c(=O)c1c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L05 compound treatment 0.226 0.0243 0.7 0.223 0.0162 0.9 1.1292 0.9925 3119127 ChemDiv3_004823 Cc1ccc2n3CCN(C/C(=N/O)/c4ccc(Br)cc4)C5CCCc(c53)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L06 compound treatment 0.228 0.0263 0.76 0.235 0.0282 1.56 1.6395 0.9449 1360838 ChemDiv3_004824 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)N2CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L07 compound treatment 0.249 0.0473 1.36 0.252 0.0452 2.5 2.7326 0.9592 3119128 ChemDiv3_004825 CC/1=NN(C(=O)\C1=C\Nc2ccc(cc2)S(=O)(=O)NC(=N)N)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L08 compound treatment 0.282 0.0803 2.31 0.284 0.0772 4.27 4.6571 0.9585 3024131 ChemDiv3_004826 Cc1[nH]c2ccccc2c1/C=C/3\SC(=O)N(C3=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L09 compound treatment 0.219 0.0173 0.5 0.236 0.0292 1.62 1.4952 0.884 3119129 ChemDiv3_004827 Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)/c4ccccc4C2=O)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L10 compound treatment 0.242 0.0403 1.16 0.265 0.0582 3.22 3.0985 0.905 3024132 ChemDiv3_004828 N=c1c(cc2c(=O)n3ccccc3nc2n1Cc4ccco4)S(=O)(=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L11 compound treatment 0.229 0.0273 0.79 0.256 0.0492 2.72 2.4815 0.8755 1694361 ChemDiv3_004829 CCC(C)(C)C1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L12 compound treatment 0.195 -0.00672 -0.19 0.199 -0.00779 -0.43 -0.4415 -0.9349 1919128 ChemDiv3_004830 O=C1NN=C(CC1c2c[nH]c3ccccc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L13 compound treatment 0.187 -0.0147 -0.42 0.197 -0.00979 -0.54 -0.6828 -0.9927 3119254 ChemDiv3_004831 COc1ccc(cc1)C2SCCN2C(=S)Nc3cccc(c3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L14 compound treatment 0.204 0.00228 0.07 0.224 0.0172 0.95 0.72 0.7541 3024133 ChemDiv3_004832 COC(=O)C/1=C(C)N(C(=O)\C1=C/c2cccs2)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L15 compound treatment 0.136 -0.0657 -1.89 0.145 -0.0618 -3.42 -3.7567 -0.9612 1223261 ChemDiv3_004833 CCOc1ccc(NC(=O)CC2N(CCc3ccccc3)C(=S)N(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L16 compound treatment 0.192 -0.00972 -0.28 0.201 -0.00579 -0.32 -0.4244 -0.9978 3024134 ChemDiv3_004834 COc1cc2c(cc1NC(=O)CC(C)(C)C)oc3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L17 compound treatment 0.204 0.00228 0.07 0.212 0.00521 0.29 0.2505 0.8466 1674175 ChemDiv3_004835 O=C(Cn1c2ccccc2c3ccccc13)Sc4nc5ccccc5s4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L18 compound treatment 0.197 -0.00472 -0.14 0.201 -0.00579 -0.32 -0.3225 -0.9273 3024135 ChemDiv3_004836 COCc1nnc(NS(=O)(=O)c2ccc(OC)cc2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L19 compound treatment 0.2 -0.00172 -0.05 0.195 -0.0118 -0.65 -0.4961 -0.7586 3024136 ChemDiv3_004837 Cc1cc(C)n(n1)C(=O)c2ccncc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L20 compound treatment 0.185 -0.0167 -0.48 0.19 -0.0168 -0.93 -0.9975 -0.9533 3119255 ChemDiv3_004838 CCN(CC)c1ccc(/C=c/2\sc3ncnn3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L21 compound treatment 0.201 -7.19E-4 -0.02 0.206 -7.86E-4 -0.04 -0.0454 -0.9425 3119256 ChemDiv3_004839 Cc1ccc(cc1)c2nnc(SC3CC(=O)N(C3=O)c4ccccc4)[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L22 compound treatment 0.191 -0.0107 -0.31 0.202 -0.00479 -0.26 -0.4057 -0.9971 1250836 ChemDiv3_004840 CC(Sc1ccccn1)C(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L23 mock treatment 0.201 -7.19E-4 -0.02 0.196 -0.0108 -0.6 -0.4366 -0.7312 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 L24 mock treatment 0.202 2.81E-4 0.01 0.212 0.00521 0.29 0.2097 0.7267 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M01 compound treatment 0.2 -0.00172 -0.05 0.212 0.00521 0.29 0.169 0.5772 1870017 ChemDiv3_004841 COc1ccc2c(c1)c(=O)oc3c(C)c4occ(C)c4cc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M02 compound treatment 0.208 0.00628 0.18 0.206 -7.86E-4 -0.04 0.0973 0.5225 3024137 ChemDiv3_004842 Cc1cccc(c1)n2ncc3c4nc(COc5c(C)cccc5C)nn4cnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M03 compound treatment 0.199 -0.00272 -0.08 0.207 2.14E-4 0.01 -0.047 -0.5934 3119257 ChemDiv3_004843 COc1ccc(Oc2c(F)c(F)nc(F)c2Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M04 compound treatment 0.192 -0.00972 -0.28 0.206 -7.86E-4 -0.04 -0.2288 -0.8072 1696007 ChemDiv3_004844 CC(C)CCOc1ccc(cc1)C(=O)C(CN2CCOCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M05 compound treatment 0.193 -0.00872 -0.25 0.201 -0.00579 -0.32 -0.4041 -0.9928 3024138 ChemDiv3_004845 O=C1c2ccccc2-c3n[nH]c(=O)c4ccc(NC5CCCCC5)c1c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M06 compound treatment 0.167 -0.0347 -1.0 0.179 -0.0278 -1.54 -1.7947 -0.9784 3119258 ChemDiv3_004846 N/C(=N\O)/c1cn(CCOc2ccccc2Cl)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M07 compound treatment 0.192 -0.00972 -0.28 0.205 -0.00179 -0.1 -0.2679 -0.902 3024190 ChemDiv3_004847 O=C(Nc1nc2NC(=O)CC(c3ccccc3)n2n1)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M08 compound treatment 0.203 0.00128 0.04 0.214 0.00721 0.4 0.3084 0.7692 3119259 ChemDiv3_004848 Cc1ccc(cc1)S(=O)(=O)/N=C(\NC2CCCCC2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M09 compound treatment 0.177 -0.0247 -0.71 0.193 -0.0138 -0.76 -1.0431 -0.9994 1477219 ChemDiv3_004849 CC(=C)c1cccc(c1)C(C)(C)NC(=O)NCCc2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M10 compound treatment 0.133 -0.0687 -1.98 0.158 -0.0488 -2.7 -3.3092 -0.9884 1248399 ChemDiv3_004850 CCC(C)c1ccc(O)c(NC(=O)c2cccnc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M11 compound treatment 0.241 0.0393 1.13 0.251 0.0442 2.45 2.5304 0.9387 3119260 ChemDiv3_004851 C=CCNc1nc(Nc2ccc(cc2)c3nc4ccccc4o3)nc(n1)N5CCOCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M12 compound treatment 0.194 -0.00772 -0.22 0.198 -0.00879 -0.49 -0.501 -0.9372 3024191 ChemDiv3_004852 CS(=O)(=O)CCC(N1C(=O)c2ccccc2C1=O)C(=O)n3nnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M13 compound treatment 0.177 -0.0247 -0.71 0.17 -0.0368 -2.04 -1.943 -0.901 3119261 ChemDiv3_004853 CCC(=O)Nc1ccccc1C(=O)OCC(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M14 compound treatment 0.196 -0.00572 -0.16 0.206 -7.86E-4 -0.04 -0.1473 -0.8641 1631121 ChemDiv3_004854 O=C(NCCC1=CCCCC1)c2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M15 compound treatment 0.182 -0.0197 -0.57 0.192 -0.0148 -0.82 -0.9804 -0.9842 3119262 ChemDiv3_004855 CCOc1ccc(cc1)c2nnc(Nc3ccc(OC)cc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M16 compound treatment 0.26 0.0583 1.68 0.254 0.0472 2.61 3.035 0.9772 3119263 ChemDiv3_004856 COC(=O)CN1C(=O)S/C(=C/c2ccc(o2)c3ccc(cc3)C(=O)O)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M17 compound treatment 0.188 -0.0137 -0.4 0.2 -0.00679 -0.38 -0.5451 -0.9997 3024192 ChemDiv3_004857 Cc1ccc(OCC(=O)Nc2cc(ccc2N3CCOCC3)c4nn(C)c(=O)c5ccccc45)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M18 compound treatment 0.192 -0.00972 -0.28 0.198 -0.00879 -0.49 -0.5418 -0.9657 3119264 ChemDiv3_004858 CC(C)NC(=O)/C(=N\O)/c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M19 compound treatment 0.182 -0.0197 -0.57 0.2 -0.00679 -0.38 -0.6674 -0.9797 3119265 ChemDiv3_004859 COC(=O)/C=C/1\S/C(=N\S(=O)(=O)c2ccccc2)/N(C1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M20 compound treatment 0.24 0.0383 1.1 0.268 0.0612 3.39 3.1751 0.8914 1222873 ChemDiv3_004860 O=C(Nc1nc2ccccc2s1)C3c4ccccc4Oc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M21 compound treatment 0.188 -0.0137 -0.4 0.193 -0.0138 -0.76 -0.8189 -0.9532 3119266 ChemDiv3_004861 C=CCSc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M22 compound treatment 0.198 -0.00372 -0.11 0.206 -7.86E-4 -0.04 -0.1065 -0.921 1867990 ChemDiv3_004862 CC1CC(c2ccccc2)c3cc(C)ccc3N1C(=O)c4ccccc4F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M23 mock treatment 0.194 -0.00772 -0.22 0.194 -0.0128 -0.71 -0.6575 -0.8867 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 M24 mock treatment 0.205 0.00328 0.09 0.208 0.00121 0.07 0.1144 0.986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N01 compound treatment 0.209 0.00728 0.21 0.232 0.0252 1.4 1.1349 0.8044 3024156 ChemDiv3_004863 CCOc1ccc(cc1)C(N)CC(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N02 compound treatment 0.18 -0.0217 -0.63 0.177 -0.0298 -1.65 -1.608 -0.9121 1357341 ChemDiv3_004864 CCOc1ccc(cc1)C2=C(CN(C)C)C(c3ccc(F)cc3)c4ccccc4O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N03 compound treatment 0.2 -0.00172 -0.05 0.204 -0.00279 -0.15 -0.144 -0.8896 1466560 ChemDiv3_004865 CC[N+]1(CC)Cc2cc3ccccc3cc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N04 compound treatment 0.213 0.0113 0.33 0.224 0.0172 0.95 0.9034 0.8976 3024160 ChemDiv3_004866 CCOc1ccc(/C=C/C(=O)Nc2nc(c(C)s2)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N05 compound treatment 0.195 -0.00672 -0.19 0.21 0.00321 0.18 -0.0112 -0.0425 3024162 ChemDiv3_004867 CCOC(=O)/C=C/1\CCCCCN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N06 compound treatment 0.197 -0.00472 -0.14 0.2 -0.00679 -0.38 -0.3617 -0.9057 3119267 ChemDiv3_004868 CCCC1(CC(CSC(=N)N)OC1=O)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N07 compound treatment 0.236 0.0343 0.99 0.25 0.0432 2.39 2.3894 0.9236 3119268 ChemDiv3_004869 Cc1ccc(c(C)c1)S(=O)(=O)/N=C/2\C=CC(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N08 compound treatment 0.289 0.0873 2.52 0.316 0.109 6.04 6.0517 0.9246 3024166 ChemDiv3_004870 CCc1ccc(cc1)N2C(=O)/C(=C/c3cccn3C(C)(C)C)/C(=O)NC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N09 compound treatment 0.193 -0.00872 -0.25 0.211 0.00421 0.23 -0.0128 -0.0374 1207988 ChemDiv3_004871 CC(C)c1ccc(cc1)S(=O)(=O)Nc2cc(SCC(=O)O)c(O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N10 compound treatment 0.203 0.00128 0.04 0.22 0.0132 0.73 0.5431 0.7419 1875255 ChemDiv3_004872 CCn1c(=N)c(cc2c(=O)n3ccccc3nc12)S(=O)(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N11 compound treatment 0.205 0.00328 0.09 0.205 -0.00179 -0.1 -0.003 -0.0219 1240844 ChemDiv3_004873 Clc1ccc(NC(=O)CSC2CC(=O)N(C2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N12 compound treatment 0.191 -0.0107 -0.31 0.204 -0.00279 -0.15 -0.3274 -0.9484 3119269 ChemDiv3_004874 CCSC1=N/C(=C\c2cc3OCOc3cc2Br)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N13 compound treatment 0.25 0.0483 1.39 0.251 0.0442 2.45 2.7138 0.9642 3119270 ChemDiv3_004875 CCOC(=O)c1ccc(/N=C/2\SC(CC(=O)N2Cc3cccs3)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N14 compound treatment 0.198 -0.00372 -0.11 0.202 -0.00479 -0.26 -0.263 -0.9208 3024171 ChemDiv3_004876 FC(F)(F)c1ccc(/C=C\2/NC(=O)N(C2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N15 compound treatment 0.206 0.00428 0.12 0.228 0.0212 1.17 0.9172 0.7772 1264989 ChemDiv3_004877 CN1C(=O)C(CC(=O)Nc2ccc(F)cc2)N(Cc3ccccc3)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N16 compound treatment 0.171 -0.0307 -0.89 0.185 -0.0218 -1.21 -1.4784 -0.9885 3024216 ChemDiv3_004878 CC(C)C1Cc2c(CO1)sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N17 compound treatment 0.202 2.81E-4 0.01 0.207 2.14E-4 0.01 0.0141 0.9828 3119271 ChemDiv3_004879 COC(=O)/C=C/1\SC(=NC1=O)NC(=O)c2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N18 compound treatment 0.222 0.0203 0.58 0.226 0.0192 1.06 1.1651 0.9603 3119272 ChemDiv3_004880 CC1CCN(CC1)S(=O)(=O)c2ccc(NC(=O)c3c(C)onc3c4ccccc4Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N19 compound treatment 0.183 -0.0187 -0.54 0.203 -0.00379 -0.21 -0.5296 -0.9151 1733561 ChemDiv3_004881 COc1cc(OC)cc(c1)C(=O)n2nc(C)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N20 compound treatment 0.165 -0.0367 -1.06 0.158 -0.0488 -2.7 -2.657 -0.9164 3024219 ChemDiv3_004882 Cc1ccc(/C=c/2\sc3ncnn3c2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N21 compound treatment 0.202 2.81E-4 0.01 0.21 0.00321 0.18 0.1315 0.7386 3119398 ChemDiv3_004883 CCSc1nc(C)c2cc(OC)ccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N22 compound treatment 0.194 -0.00772 -0.22 0.198 -0.00879 -0.49 -0.501 -0.9372 3024221 ChemDiv3_004884 CC(Sc1nc(=O)cc(N)n1CC=C)C(=O)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N23 mock treatment 0.191 -0.0107 -0.31 0.2 -0.00679 -0.38 -0.4839 -0.9953 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 N24 mock treatment 0.202 2.81E-4 0.01 0.207 2.14E-4 0.01 0.0141 0.9828 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O01 compound treatment 0.217 0.0153 0.44 0.234 0.0272 1.51 1.3762 0.8772 3119399 ChemDiv3_004885 CCc1cc(=O)oc2cc(C)c3c(coc3c12)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O02 compound treatment 0.173 -0.0287 -0.83 0.178 -0.0288 -1.59 -1.7115 -0.9535 3119400 ChemDiv3_004886 Cc1cc(NCCN2CCCCC2)c3ccc4ccccc4c3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O03 compound treatment 0.206 0.00428 0.12 0.209 0.00221 0.12 0.1739 1.0 3024223 ChemDiv3_004887 Fc1nc(N2CCOCC2)c(F)c(Oc3ccc4C(=O)CCC(c5ccccc5)c4c3)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O04 compound treatment 0.17 -0.0317 -0.91 0.22 0.0132 0.73 -0.1295 -0.1106 3119401 ChemDiv3_004888 C[n+]1ccc(/C=C/c2ccc3OCOc3c2)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O05 compound treatment 0.203 0.00128 0.04 0.201 -0.00579 -0.32 -0.2002 -0.6214 3119402 ChemDiv3_004889 Fc1nc(N2CCOCC2)c3Oc4ccccc4Oc3c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O06 compound treatment 0.23 0.0283 0.82 0.241 0.0342 1.89 1.915 0.9291 3024226 ChemDiv3_004890 CN1CCc2c(C1)sc3NC(/C=C/c4ccco4)N=C(O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O07 compound treatment 0.204 0.00228 0.07 0.212 0.00521 0.29 0.2505 0.8466 3119403 ChemDiv3_004891 O=C1CC(c2ccccc2)n3nc(NS(=O)(=O)c4ccccc4)nc3N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O08 compound treatment 0.209 0.00728 0.21 0.212 0.00521 0.29 0.3524 0.9878 3119404 ChemDiv3_004892 CC(=O)Nc1ccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O09 compound treatment 0.203 0.00128 0.04 0.207 2.14E-4 0.01 0.0345 0.8894 1275727 ChemDiv3_004893 CC(=C)c1cccc(c1)C(C)(C)NC(=O)NC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O10 compound treatment 0.232 0.0303 0.87 0.254 0.0472 2.61 2.4644 0.8947 3024270 ChemDiv3_004894 CC1Cc2cc(/C=C/3\N=C(OC3=O)c4ccccc4F)ccc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O11 compound treatment 0.178 -0.0237 -0.68 0.184 -0.0228 -1.26 -1.3749 -0.9587 3119405 ChemDiv3_004895 COc1ccc(CCNc2nc(Nc3ccc(Cl)cc3)nc(OC)n2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O12 compound treatment 0.216 0.0143 0.41 0.212 0.00521 0.29 0.4951 0.9849 1378371 ChemDiv3_004896 OC(=O)Cn1c(=O)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O13 compound treatment 0.101 -0.101 -2.9 0.101 -0.106 -5.85 -6.1915 -0.9477 3119406 ChemDiv3_004897 CCOC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(CC)C(=O)N2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O14 compound treatment 0.214 0.0123 0.35 0.224 0.0172 0.95 0.9238 0.9091 3024272 ChemDiv3_004898 CCS(=O)(=O)c1ccc2OC(=O)/C(=C\C(=O)c3oc(C)nc3C)/Nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O15 compound treatment 0.217 0.0153 0.44 0.219 0.0122 0.68 0.7893 0.9785 3119407 ChemDiv3_004899 CCOc1ccc(cc1)c2n[nH]c(=S)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O16 compound treatment 0.216 0.0143 0.41 0.235 0.0282 1.56 1.3949 0.864 3119408 ChemDiv3_004900 CC(C)N1C(=O)S/C(=C/c2ccccc2OCc3ccc(cc3)C(=O)O)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O17 compound treatment 0.15 -0.0517 -1.49 0.154 -0.0528 -2.92 -3.1192 -0.9513 3024275 ChemDiv3_004901 CN(C1=NC(=O)/C(=C\c2ccccc2Cl)/S1)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O18 compound treatment 0.198 -0.00372 -0.11 0.21 0.00321 0.18 0.05 0.2406 3024277 ChemDiv3_004902 CCNC(=O)/C(=N\O)/c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O19 compound treatment 0.206 0.00428 0.12 0.231 0.0242 1.34 1.0346 0.769 3119409 ChemDiv3_004903 CC1N(CCc2c1[nH]c3ccccc23)C(=S)Nc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O20 compound treatment 0.18 -0.0217 -0.63 0.223 0.0162 0.9 0.1917 0.1753 3119410 ChemDiv3_004904 O=C(C1c2ccccc2Oc3ccccc13)N4CCC(C4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O21 compound treatment 0.257 0.0553 1.59 0.325 0.118 6.54 5.7517 0.8544 3024279 ChemDiv3_004905 Cc1nc(SCCOc2ccccc2)sc1C(=O)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O22 compound treatment 0.19 -0.0117 -0.34 0.208 0.00121 0.07 -0.1913 -0.5556 3119411 ChemDiv3_004906 C1N(N2CN(N1C2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O23 mock treatment 0.194 -0.00772 -0.22 0.203 -0.00379 -0.21 -0.3054 -0.9995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 O24 mock treatment 0.206 0.00428 0.12 0.221 0.0142 0.79 0.6434 0.8082 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P01 compound treatment 0.284 0.0823 2.37 0.213 0.00621 0.34 1.9201 0.8012 1204591 ChemDiv3_004907 NC(=O)c1ccc(cc1)c2nnc(o2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P02 compound treatment 0.233 0.0313 0.9 0.23 0.0232 1.28 1.5458 0.985 3119412 ChemDiv3_004908 CCC(O)C1=C(Oc2ccccc2C1c3ccccc3C)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P03 compound treatment 0.216 0.0143 0.41 0.238 0.0312 1.73 1.5123 0.8518 1620080 ChemDiv3_004909 CC[N+](C)(CC)Cc1cc2ccccc2c3COCc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P04 compound treatment 0.234 0.0323 0.93 0.251 0.0442 2.45 2.3878 0.9123 3119413 ChemDiv3_004910 Clc1ccc(cc1)c2csc3nc[nH]c(=S)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P05 compound treatment 0.226 0.0243 0.7 0.217 0.0102 0.57 0.8945 0.9944 3119414 ChemDiv3_004911 CCCCC1(CC)C(=O)NC(=O)N=C1Nc2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P06 compound treatment 0.242 0.0403 1.16 0.247 0.0402 2.23 2.3943 0.954 3119415 ChemDiv3_004912 CCC1CCCCN1S(=O)(=O)c2ccc(NC(=O)COc3ccc(OC)cc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P07 compound treatment 0.231 0.0293 0.84 0.252 0.0452 2.5 2.3657 0.896 3024336 ChemDiv3_004913 CCc1ccc(cc1)S(=O)(=O)/N=C/2\C=CC(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P08 compound treatment 0.258 0.0563 1.62 0.252 0.0452 2.5 2.916 0.978 3119416 ChemDiv3_004914 COC(=O)CN1C(=O)S/C(=C/c2cn(CC=C)c3ccccc23)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P09 compound treatment 0.294 0.0923 2.66 0.263 0.0562 3.11 4.0801 0.997 1330391 ChemDiv3_004915 O=C(N(c1ccc2oc3CCCCc3c2c1)S(=O)(=O)c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P10 compound treatment 0.272 0.0703 2.03 0.253 0.0462 2.56 3.2405 0.9933 3119417 ChemDiv3_004916 N=c1c(cc2c(=O)n3ccccc3nc2n1C4CCCC4)S(=O)(=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P11 compound treatment 0.217 0.0153 0.44 0.235 0.0282 1.56 1.4153 0.8725 1651800 ChemDiv3_004917 CC(=O)N(CCc1ccccc1)C2CC(=O)N(C2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P12 compound treatment 0.285 0.0833 2.4 0.258 0.0512 2.83 3.701 0.9966 3024341 ChemDiv3_004918 CCSC1=N/C(=C\c2ccc(Br)s2)/C(=O)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P13 compound treatment 0.243 0.0413 1.19 0.234 0.0272 1.51 1.9061 0.9932 3119418 ChemDiv3_004919 CNC(=O)CC1N(NC(=O)c2cccc(F)c2)C(=S)N(C1=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P14 compound treatment 0.259 0.0573 1.65 0.251 0.0442 2.45 2.8973 0.9817 3024342 ChemDiv3_004920 COc1cccc(/C=C\2/NC(=O)N(C2=O)c3ccccc3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P15 compound treatment 0.202 2.81E-4 0.01 0.224 0.0172 0.95 0.6792 0.7131 1153500 ChemDiv3_004921 CC1CC(Nc2ccccc2)c3ccccc3N1C(=O)c4ccncc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P16 compound treatment 0.236 0.0343 0.99 0.221 0.0142 0.79 1.2548 0.9936 3024345 ChemDiv3_004922 CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc3COC(Cc13)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P17 compound treatment 0.265 0.0633 1.82 0.24 0.0332 1.84 2.5892 1.0 3119419 ChemDiv3_004923 COC(=O)/C=C/1\SC(=NC1=O)NC(=O)c2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P18 compound treatment 0.23 0.0283 0.82 0.248 0.0412 2.28 2.1889 0.9039 3119420 ChemDiv3_004924 CC(C)c1nnc(NC(=O)C2c3ccccc3Oc4ccccc24)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P19 compound treatment 0.204 0.00228 0.07 0.281 0.0742 4.11 2.9501 0.7183 3024347 ChemDiv3_004925 CC1=CC(C)(C)N(C(=O)Nc2ccc(C)cc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P20 compound treatment 0.196 -0.00572 -0.16 0.226 0.0192 1.06 0.6352 0.5904 3119421 ChemDiv3_004926 CCc1ccc(/C=c/2\sc3nc(nn3c2=O)C4COc5ccccc5O4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P21 compound treatment 0.214 0.0123 0.35 0.223 0.0162 0.9 0.8847 0.9173 1871084 ChemDiv3_004927 CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCN(CC3)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P22 compound treatment 0.197 -0.00472 -0.14 0.223 0.0162 0.9 0.5382 0.5931 3119422 ChemDiv3_004928 CCc1ccc(NC2SC(=O)N(C2=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P23 mock treatment 0.211 0.00928 0.27 0.241 0.0342 1.89 1.5278 0.7991 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2014 P24 mock treatment 0.238 0.0363 1.05 0.243 0.0362 2.0 2.1563 0.954 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A01 compound treatment 0.351 0.15 4.31 0.349 0.148 8.18 8.8356 0.9553 3119423 ChemDiv3_004929 COc1cc(cc(OC)c1OC)C(=O)/C=C/Nc2ccc(cc2)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A02 compound treatment 0.243 0.0417 1.2 0.249 0.0479 2.65 2.722 0.936 3024419 ChemDiv3_004930 OC(=O)c1ccc(NC(=O)CCCN2C(=O)S/C(=C\C=C\c3ccccc3)/C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A03 compound treatment 0.196 -0.00534 -0.15 0.217 0.0159 0.88 0.5122 0.5744 3119424 ChemDiv3_004931 Cc1ccc(cc1C)n2nc(C(=O)O)c(C)c(C#N)c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A04 compound treatment 0.201 -3.44E-4 -0.01 0.218 0.0169 0.93 0.6532 0.6996 3119563 ChemDiv3_004932 CC1(C)C2CCC1(C)C(C2)NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A05 compound treatment 0.228 0.0267 0.77 0.218 0.0169 0.93 1.2035 0.9953 3024422 ChemDiv3_004933 COc1ccc2-c3nc(/N=C/c4ccc(C)cc4)sc3CCc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A06 compound treatment 0.185 -0.0163 -0.47 0.182 -0.0191 -1.06 -1.0813 -0.9336 3119564 ChemDiv3_004934 COc1ccc(cc1)C2NC(C(C)C(O)(Cc3ccccc3)C2C)c4ccc(OC)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A07 compound treatment 0.2 -0.00134 -0.04 0.196 -0.00512 -0.28 -0.2279 -0.7963 3024425 ChemDiv3_004935 CC1(C)COC(=N1)Nc2cccc(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A08 compound treatment 0.221 0.0197 0.57 0.204 0.00287 0.16 0.5131 0.8719 1195009 ChemDiv3_004936 COc1ccc(cc1)c2cc(=O)c3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A09 compound treatment 0.213 0.0117 0.34 0.2 -0.00112 -0.06 0.1935 0.5665 3024428 ChemDiv3_004937 CC(C)(C)C(=O)NC(=S)Nc1ccc2C(=O)OCc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A10 compound treatment 0.2 -0.00134 -0.04 0.199 -0.00212 -0.12 -0.1105 -0.8928 3119565 ChemDiv3_004938 CCOC(=O)c1cnc2c(cccc2c1N3CCN(C)CC3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A11 compound treatment 0.248 0.0467 1.34 0.208 0.00687 0.38 1.2199 0.8729 3024430 ChemDiv3_004939 CCOc1ccc(/C=C/2\N(CC(=O)OC)C(=S)N(C)C2=O)c(OCC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A12 compound treatment 0.232 0.0307 0.88 0.195 -0.00612 -0.34 0.3852 0.407 3119566 ChemDiv3_004940 COC(=O)c1sc(c(C(=O)OC)c1C)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A13 compound treatment 0.231 0.0297 0.85 0.22 0.0189 1.04 1.3429 0.9951 3024433 ChemDiv3_004941 COC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A14 compound treatment 0.403 0.202 5.81 0.361 0.16 8.85 10.3648 0.9792 3119567 ChemDiv3_004942 COc1cc(/C=C/C(=O)\C=C\c2ccc(cc2)N(C)C)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A15 compound treatment 0.267 0.0657 1.89 0.205 0.00387 0.21 1.4897 0.7822 1280049 ChemDiv3_004943 CC1(C)CC(=O)C(C(=S)Nc2ccccc2)C(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A16 compound treatment 0.222 0.0207 0.6 0.207 0.00587 0.33 0.6508 0.9595 3119568 ChemDiv3_004944 S=C1NCN(Cc2ccccc2)CN1CC3CCCO3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A17 compound treatment 0.202 6.56E-4 0.02 0.195 -0.00612 -0.34 -0.2263 -0.6666 1874490 ChemDiv3_004945 CCC1(C)CC(CCN2C(=O)c3ccccc3C2=O)(CCO1)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A18 compound treatment 0.243 0.0417 1.2 0.221 0.0199 1.1 1.6266 0.999 3119569 ChemDiv3_004946 Cc1sc2ncnc(Oc3cccc(c3)C(F)(F)F)c2c1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A19 compound treatment 0.154 -0.0473 -1.36 0.139 -0.0621 -3.44 -3.3955 -0.9181 1524496 ChemDiv3_004947 NC(=O)NC(=O)CC1Nc2ccccc2NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A20 compound treatment 0.233 0.0317 0.91 0.227 0.0259 1.43 1.6575 0.9763 1242544 ChemDiv3_004948 OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A21 compound treatment 0.218 0.0167 0.48 0.199 -0.00212 -0.12 0.2563 0.5186 3024507 ChemDiv3_004949 CN(C)c1ccc(/C=C\2/N(C(=O)C)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A22 compound treatment 0.195 -0.00634 -0.18 0.196 -0.00512 -0.28 -0.3298 -0.9775 3119570 ChemDiv3_004950 C=CCNC(=N)SCc1nc2ccccc2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A23 mock treatment 0.218 0.0167 0.48 0.206 0.00487 0.27 0.5302 0.9628 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 A24 mock treatment 0.22 0.0187 0.54 0.226 0.0249 1.38 1.3534 0.9159 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B01 compound treatment 0.221 0.0197 0.57 0.209 0.00787 0.44 0.7087 0.9916 3119571 ChemDiv3_004951 CCOC(=O)C1CCN(CC1)C(=C2C(=O)c3ccccc3C2=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B02 compound treatment 0.285 0.0837 2.41 0.283 0.0819 4.53 4.9082 0.9564 3024512 ChemDiv3_004952 CCc1ccc(/C=C/2\N(C)C(=S)N(C3CCCCC3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B03 compound treatment 0.211 0.00966 0.28 0.205 0.00387 0.21 0.3484 0.9917 1481254 ChemDiv3_004953 CCOc1ccc2C(=CC(C)(C)[N+](C)(C)c2c1)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B04 compound treatment 0.252 0.0507 1.46 0.251 0.0499 2.76 2.9837 0.9557 1385231 ChemDiv3_004954 Cc1nn(S(=O)c2ccc3ccccc3c2)c(C)c1Sc4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B05 compound treatment 0.213 0.0117 0.34 0.216 0.0149 0.82 0.8195 0.9219 1871664 ChemDiv3_004955 Clc1nc(nc(n1)N2CCCc3ccccc23)N4CCCc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B06 compound treatment 0.184 -0.0173 -0.5 0.182 -0.0191 -1.06 -1.1017 -0.9414 3119572 ChemDiv3_004956 COc1ccc(NC(=O)CSc2nc(O)cc(=O)n2c3ccccc3OC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B07 compound treatment 0.233 0.0317 0.91 0.241 0.0399 2.21 2.2052 0.9237 3024517 ChemDiv3_004957 CCOC(=O)C1=C(C)N=C2C(C1c3ccc(Br)cc3)C(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B08 compound treatment 0.206 0.00466 0.13 0.195 -0.00612 -0.34 -0.1447 -0.3971 3119573 ChemDiv3_004958 CCc1ccc2N(C)C(=O)C(NC(=O)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B09 compound treatment 0.24 0.0387 1.11 0.238 0.0369 2.04 2.2305 0.9595 3119574 ChemDiv3_004959 COC(=O)C/1=C(C)N(C(=O)\C1=C/c2cc(C)n(c2C)c3ccc(F)cc3)c4ccc(OC)c(OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B10 compound treatment 0.197 -0.00434 -0.13 0.198 -0.00312 -0.17 -0.2108 -0.9874 3024588 ChemDiv3_004960 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)OCCN2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B11 compound treatment 0.257 0.0557 1.6 0.281 0.0799 4.42 4.2593 0.9059 3024591 ChemDiv3_004961 Fc1cc(/C=C\2/NC(=O)NC2=O)ccc1N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B12 compound treatment 0.196 -0.00534 -0.15 0.206 0.00487 0.27 0.0818 0.2634 3119575 ChemDiv3_004962 CN1C(=O)c2ccc(cc2C1=O)c3nc4ccc(Cl)cc4c(=O)o3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B13 compound treatment 0.309 0.108 3.1 0.266 0.0649 3.59 4.7323 0.9974 3024594 ChemDiv3_004963 CCOc1cc2OCOc2cc1/C=C\3/NC(=O)N(Cc4ccccc4)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B14 compound treatment 0.243 0.0417 1.2 0.253 0.0519 2.87 2.8785 0.9252 3119576 ChemDiv3_004964 CCOc1cc2OCOc2cc1/C=C(\C#N)/c3ccc(cc3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B15 compound treatment 0.21 0.00866 0.25 0.206 0.00487 0.27 0.3671 0.9992 1217444 ChemDiv3_004965 COc1ccc(NCN2C(=O)CCC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B16 compound treatment 0.196 -0.00534 -0.15 0.181 -0.0201 -1.11 -0.8963 -0.7973 3119577 ChemDiv3_004966 CCOC(=O)c1nc(NCc2ccccc2)c3ccccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B17 compound treatment 0.2 -0.00134 -0.04 0.231 0.0299 1.65 1.1414 0.6903 1165861 ChemDiv3_004967 Fc1ccc(NC(=O)Nc2ccc3COC(=O)c3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B18 compound treatment 0.182 -0.0193 -0.56 0.197 -0.00412 -0.23 -0.5556 -0.9223 3024598 ChemDiv3_004968 CC(C)(C)C(=O)C(=C1Nc2ccccc2N1)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B19 compound treatment 0.216 0.0147 0.42 0.216 0.0149 0.82 0.8807 0.952 3024601 ChemDiv3_004969 CC(C)Cn1c(S)nc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B20 compound treatment 0.215 0.0137 0.39 0.211 0.00987 0.55 0.6647 0.987 3119578 ChemDiv3_004970 OC(=O)CCc1ccc(c2ccccc2)n1c3cccc(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B21 compound treatment 0.222 0.0207 0.6 0.204 0.00287 0.16 0.5335 0.8657 3119579 ChemDiv3_004971 Clc1cccc(Cc2cn3cc(nc3s2)c4ccccc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B22 compound treatment 0.189 -0.0123 -0.36 0.195 -0.00612 -0.34 -0.4912 -0.9997 3024603 ChemDiv3_004972 NC(=O)CSc1ccc2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B23 mock treatment 0.205 0.00366 0.11 0.206 0.00487 0.27 0.2652 0.9159 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 B24 mock treatment 0.212 0.0107 0.31 0.214 0.0129 0.71 0.7209 0.9293 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C01 compound treatment 0.248 0.0467 1.34 0.219 0.0179 0.99 1.6502 0.9886 3119580 ChemDiv3_004973 COc1cc(cc(OC)c1OC)C(=O)/C=C/Nc2ccccc2C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C02 compound treatment 0.173 -0.0283 -0.82 0.17 -0.0311 -1.72 -1.7954 -0.9419 3024606 ChemDiv3_004974 Cc1ccc(NC(=O)/C=C\2/SC(=O)N(CN3CCCCC3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C03 compound treatment 0.186 -0.0153 -0.44 0.192 -0.00912 -0.5 -0.6697 -0.9978 1251629 ChemDiv3_004975 COc1ccc(cc1)c2cc3nc(C)cc(C)n3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C04 compound treatment 0.186 -0.0153 -0.44 0.187 -0.0141 -0.78 -0.8653 -0.9637 3024954 ChemDiv3_004976 CC(NC(CC(=C)C)c1ccco1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C05 compound treatment 0.184 -0.0173 -0.5 0.19 -0.0111 -0.62 -0.7887 -0.9947 3119581 ChemDiv3_004977 O=C(Nc1ccccc1)C2CCN(CC2)S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C06 compound treatment 0.204 0.00266 0.08 0.221 0.0199 1.1 0.8317 0.7545 1157212 ChemDiv3_004978 COc1ccccc1NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C07 compound treatment 0.188 -0.0133 -0.38 0.184 -0.0171 -0.95 -0.942 -0.9211 3119582 ChemDiv3_004979 Cc1cc(C)nc(NC(=O)CSC(=S)N2CCOCC2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C08 compound treatment 0.168 -0.0333 -0.96 0.173 -0.0281 -1.56 -1.7799 -0.9732 3119583 ChemDiv3_004980 COc1ccc(cc1)c2c/c(=N\C(CC(C)C)C(=O)O)/c3cc(C)ccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C09 compound treatment 0.199 -0.00234 -0.07 0.206 0.00487 0.27 0.143 0.5141 3024959 ChemDiv3_004981 O=C(COn1c(=O)n(COC(=O)c2ccccc2)c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C10 compound treatment 0.176 -0.0253 -0.73 0.181 -0.0201 -1.11 -1.3039 -0.9791 1641003 ChemDiv3_004982 CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C11 compound treatment 0.247 0.0457 1.32 0.248 0.0469 2.59 2.7644 0.9505 3024961 ChemDiv3_004983 COC(=O)CN/1C(=S)N(C)C(=O)\C1=C\c2ccc(o2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C12 compound treatment 0.191 -0.0103 -0.3 0.186 -0.0151 -0.84 -0.8026 -0.9034 3119584 ChemDiv3_004984 COC(=O)c1sc(c(C(=O)OC)c1C)S(=O)(=O)N2CCN(CC2)c3ccccc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C13 compound treatment 0.165 -0.0363 -1.05 0.206 0.00487 0.27 -0.55 -0.5084 3024114 ChemDiv3_004985 CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C14 compound treatment 0.303 0.102 2.93 0.286 0.0849 4.7 5.3925 0.9742 3119715 ChemDiv3_004986 CN(C)c1ccc(/C=C/C(=O)\C=C\c2ccc3OCOc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C15 compound treatment 0.191 -0.0103 -0.3 0.176 -0.0251 -1.39 -1.1938 -0.8397 3024117 ChemDiv3_004987 CN(C)c1nc(nc(n1)N(CC=C)C#N)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C16 compound treatment 0.137 -0.0643 -1.85 0.15 -0.0511 -2.83 -3.3116 -0.979 3119716 ChemDiv3_004988 S=C1NCN(Cc2ccccc2)CN1Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C17 compound treatment 0.186 -0.0153 -0.44 0.195 -0.00612 -0.34 -0.5523 -0.9914 1723905 ChemDiv3_004989 COc1ccc(CN(CCC(c2ccco2)c3ccccc3)C(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C18 compound treatment 0.194 -0.00734 -0.21 0.198 -0.00312 -0.17 -0.2719 -0.995 3024121 ChemDiv3_004990 CC(C)C1N(CCCN1S(=O)(=O)c2ccc(C)cc2)/C(=N/S(=O)(=O)c3ccc(C)cc3)/C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C19 compound treatment 0.193 -0.00834 -0.24 0.186 -0.0151 -0.84 -0.7618 -0.8749 3119717 ChemDiv3_004991 O=S(=O)(C1c2ccccc2Oc3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C20 compound treatment 0.191 -0.0103 -0.3 0.186 -0.0151 -0.84 -0.8026 -0.9034 1300285 ChemDiv3_004992 CC(Sc1cc(C)c2ccccc2n1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C21 compound treatment 0.21 0.00866 0.25 0.227 0.0259 1.43 1.1888 0.818 3119718 ChemDiv3_004993 Clc1cccc(N/C=C/2\C(=O)Nc3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C22 compound treatment 0.099 -0.102 -2.95 0.131 -0.0701 -3.88 -4.8294 -0.9909 3119719 ChemDiv3_004994 COC(=O)Cc1nn(c(O)c1/C=N/c2ccc(C)cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C23 mock treatment 0.182 -0.0193 -0.56 0.19 -0.0111 -0.62 -0.8295 -0.9988 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 C24 mock treatment 0.228 0.0267 0.77 0.216 0.0149 0.82 1.1252 0.9994 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D01 compound treatment 0.187 -0.0143 -0.41 0.196 -0.00512 -0.28 -0.4928 -0.9831 3024125 ChemDiv3_004995 CC(=C1C(=O)c2ccccc2C1=O)NCc3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D02 compound treatment 0.22 0.0187 0.54 0.212 0.0109 0.6 0.8057 0.9984 3024172 ChemDiv3_004996 CN/1C(=S)N(C2CCCCC2)C(=O)\C1=C\c3cc(C)n(c3C)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D03 compound treatment 0.202 6.56E-4 0.02 0.195 -0.00612 -0.34 -0.2263 -0.6666 1532710 ChemDiv3_004997 Cc1ccnc(SCC(=O)N2CCc3ccccc3C2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D04 compound treatment 0.191 -0.0103 -0.3 0.193 -0.00812 -0.45 -0.5287 -0.9801 3024176 ChemDiv3_004998 Cc1nn(C(=O)c2cc3CCCCc3s2)c(C)c1Sc4ccc(Br)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D05 compound treatment 0.146 -0.0553 -1.6 0.158 -0.0431 -2.39 -2.8152 -0.9808 1871526 ChemDiv3_004999 Nc1nc(CSC(=S)N2CCCCC2)nc(Nc3ccccc3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D06 compound treatment 0.197 -0.00434 -0.13 0.195 -0.00612 -0.34 -0.3282 -0.9083 3119720 ChemDiv3_005000 CCOc1ccccc1n2c(SCC(=O)c3ccc4OCCOc4c3)nc(O)cc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D07 compound treatment 0.189 -0.0123 -0.36 0.195 -0.00612 -0.34 -0.4912 -0.9997 3024181 ChemDiv3_005001 Clc1cccc(c1)C2C3C(=O)c4ccccc4C3=NC5=C2C(=O)CCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D08 compound treatment 0.188 -0.0133 -0.38 0.196 -0.00512 -0.28 -0.4725 -0.9888 3119721 ChemDiv3_005002 COC(=O)Nc1c(C)nc2n(C)c3ccccc3n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D09 compound treatment 0.216 0.0147 0.42 0.215 0.0139 0.77 0.8415 0.9604 3119722 ChemDiv3_005003 CC/1=NN(C(=O)\C1=C\c2ccc3n(C)c(=O)n(C)c3c2)c4ccc(C)c(C)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D10 compound treatment 0.199 -0.00234 -0.07 0.195 -0.00612 -0.34 -0.2874 -0.8317 3024186 ChemDiv3_005004 Clc1ccccc1C(=O)NCCCn2ccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D11 compound treatment 0.261 0.0597 1.72 0.259 0.0579 3.2 3.4801 0.9575 3119723 ChemDiv3_005005 Cc1cc(/C=C\2/NC(=O)N(Cc3ccccc3F)C2=O)c(C)n1c4ccc(cc4)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D12 compound treatment 0.187 -0.0143 -0.41 0.191 -0.0101 -0.56 -0.6885 -0.9888 1402147 ChemDiv3_005006 Cc1c(C)c2ccccc2n1CCc3ccc(C)nc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D13 compound treatment 0.271 0.0697 2.01 0.225 0.0239 1.32 2.3537 0.9794 3024189 ChemDiv3_005007 CN1C(=O)/C(=C/c2ccc(Cl)cc2)/N(C)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D14 compound treatment 0.193 -0.00834 -0.24 0.185 -0.0161 -0.89 -0.8009 -0.8668 3024228 ChemDiv3_005008 Cc1nc2ncnn2c(O)c1NS(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D15 compound treatment 0.196 -0.00534 -0.15 0.193 -0.00812 -0.45 -0.4268 -0.8981 3119724 ChemDiv3_005009 COc1ccc(cc1)N(C2CC(=O)N(C2=O)c3ccc(OC)cc3)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D16 compound treatment 0.199 -0.00234 -0.07 0.196 -0.00512 -0.28 -0.2483 -0.8517 3024235 ChemDiv3_005010 CCOC(=O)c1nc(Nc2cccc(C)c2C)c3ccccc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D17 compound treatment 0.18 -0.0213 -0.62 0.192 -0.00912 -0.5 -0.792 -0.9952 1305881 ChemDiv3_005011 COc1ccc(NC(=O)Nc2ccc3COC(=O)c3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D18 compound treatment 0.146 -0.0553 -1.6 0.156 -0.0451 -2.5 -2.8934 -0.9766 3119725 ChemDiv3_005012 CCc1ccc(Oc2c(oc3c(CN4CCCCC4)c(O)ccc3c2=O)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D19 compound treatment 0.211 0.00966 0.28 0.193 -0.00812 -0.45 -0.1211 -0.229 3024238 ChemDiv3_005013 CCn1c(S)nc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D20 compound treatment 0.193 -0.00834 -0.24 0.2 -0.00112 -0.06 -0.2141 -0.8617 1388420 ChemDiv3_005014 COC(=O)c1ccc(cc1)C2Nc3cccc4cccc(N2)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D21 compound treatment 0.194 -0.00734 -0.21 0.192 -0.00912 -0.5 -0.5067 -0.9255 1523877 ChemDiv3_005015 CC(C)c1nc2ccccc2n1C(=O)c3ccccc3C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D22 compound treatment 0.174 -0.0273 -0.79 0.179 -0.0221 -1.22 -1.4229 -0.9773 3024241 ChemDiv3_005016 Cc1noc(C)c1CSc2ccc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D23 mock treatment 0.191 -0.0103 -0.3 0.193 -0.00812 -0.45 -0.5287 -0.9801 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 D24 mock treatment 0.211 0.00966 0.28 0.198 -0.00312 -0.17 0.0745 0.2275 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E01 compound treatment 0.293 0.0917 2.64 0.303 0.102 5.64 5.8538 0.9404 3119726 ChemDiv3_005017 CCc1ccc(cc1)C(=O)/C=C/Nc2ccc(C)cc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E02 compound treatment 0.205 0.00366 0.11 0.212 0.0109 0.6 0.5 0.8185 3024284 ChemDiv3_005018 COc1ccc(/C=C\2/SC(=O)N(CC(=O)NCCO)C2=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E03 compound treatment 0.251 0.0497 1.43 0.252 0.0509 2.81 3.0025 0.9508 3119727 ChemDiv3_005019 Cc1cc(c2ccccc2)n3ncc(c4ccccc4)c3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E04 compound treatment 0.198 -0.00334 -0.1 0.201 -1.25E-4 -0.01 -0.073 -0.7559 3024286 ChemDiv3_005020 CC(=O)N1c2c(ccc3ccccc23)C(=CC1(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E05 compound treatment 0.198 -0.00334 -0.1 0.19 -0.0111 -0.62 -0.5034 -0.808 3119728 ChemDiv3_005021 O=C(NCc1ccccc1)C2CCN(CC2)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E06 compound treatment 0.244 0.0427 1.23 0.239 0.0379 2.1 2.3512 0.9677 3119729 ChemDiv3_005022 COC(=O)c1ccc(Oc2nc(Nc3cccc(C)c3C)nc(n2)N4CCC(C)CC4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E07 compound treatment 0.222 0.0207 0.6 0.225 0.0239 1.32 1.3551 0.9352 3024291 ChemDiv3_005023 COc1ccc(NCC(=O)n2c3ccccc3c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E08 compound treatment 0.185 -0.0163 -0.47 0.198 -0.00312 -0.17 -0.4554 -0.9075 3119730 ChemDiv3_005024 CCC(/N=c/1\cc(oc2ccc(C)cc12)c3ccc(OC)cc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E09 compound treatment 0.191 -0.0103 -0.3 0.188 -0.0131 -0.73 -0.7243 -0.9227 3024295 ChemDiv3_005025 CCN1C(=O)/C(=N/O)/N(CC)C1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E10 compound treatment 0.227 0.0257 0.74 0.241 0.0399 2.21 2.083 0.8952 1702577 ChemDiv3_005026 CCOC(=O)c1cnc2c(C)cc(C)cc2c1Nc3ccc(cc3)S(=O)(=O)Nc4ncccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E11 compound treatment 0.216 0.0147 0.42 0.227 0.0259 1.43 1.311 0.8783 3024297 ChemDiv3_005027 COC(=O)CN/1C(=S)N(C(=O)\C1=C\c2ccc(o2)c3ccc(Cl)cc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E12 compound treatment 0.229 0.0277 0.8 0.232 0.0309 1.71 1.7716 0.9398 3024299 ChemDiv3_005028 Clc1ccccc1CSc2nc(=O)cc[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E13 compound treatment 0.213 0.0117 0.34 0.215 0.0139 0.77 0.7804 0.9313 3119731 ChemDiv3_005029 CC(C)n1c(=N)c(cc2c(=O)n3cccc(C)c3nc12)C(=O)NCCN4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E14 compound treatment 0.306 0.105 3.02 0.301 0.0999 5.53 6.0405 0.9595 3119732 ChemDiv3_005030 COc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1COc4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E15 compound treatment 0.274 0.0727 2.09 0.238 0.0369 2.04 2.9235 0.9999 3024306 ChemDiv3_005031 CC(C)CCSc1nc(N)c2c(C)c(C)sc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E16 compound treatment 0.201 -3.44E-4 -0.01 0.2 -0.00112 -0.06 -0.051 -0.8095 3119733 ChemDiv3_005032 Cc1cccc(c1)N2CN(Cc3ccco3)CNC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E17 compound treatment 0.202 6.56E-4 0.02 0.195 -0.00612 -0.34 -0.2263 -0.6666 3024308 ChemDiv3_005033 Cc1ccc(cc1)C(CC(=O)O)c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E18 compound treatment 0.203 0.00166 0.05 0.209 0.00787 0.44 0.3419 0.7799 3119734 ChemDiv3_005034 Cc1nnc(s1)N2C(=N)S/C(=C\c3ccccc3Cl)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E19 compound treatment 0.213 0.0117 0.34 0.243 0.0419 2.32 1.8759 0.8013 3024312 ChemDiv3_005035 Clc1ccc(N/C=C/2\Nc3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E20 compound treatment 0.191 -0.0103 -0.3 0.193 -0.00812 -0.45 -0.5287 -0.9801 3119735 ChemDiv3_005036 Cc1cc(OCC[N+]2(C)CCCCC2)nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E21 compound treatment 0.192 -0.00934 -0.27 0.188 -0.0131 -0.73 -0.7039 -0.9089 3024315 ChemDiv3_005037 CC(C)N/C=C/1\C(=O)Nc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E22 compound treatment 0.289 0.0877 2.53 0.274 0.0729 4.03 4.6377 0.9746 3119736 ChemDiv3_005038 COC(=O)CC/1=NN(C(=O)\C1=C\Nc2ccc(C)cc2)c3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E23 mock treatment 0.193 -0.00834 -0.24 0.191 -0.0101 -0.56 -0.5662 -0.9287 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 E24 mock treatment 0.204 0.00266 0.08 0.194 -0.00712 -0.39 -0.2246 -0.5593 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F01 compound treatment 0.214 0.0127 0.36 0.219 0.0179 0.99 0.9573 0.9081 3025240 ChemDiv3_005039 Sc1nnc(c2ccncc2)n1C3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F02 compound treatment 0.226 0.0247 0.71 0.228 0.0269 1.49 1.554 0.9429 3025241 ChemDiv3_005040 CCc1ccc(/C=C/2\NC(=S)N(C3CCCCC3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F03 compound treatment 0.177 -0.0243 -0.7 0.185 -0.0161 -0.89 -1.127 -0.9929 1185203 ChemDiv3_005041 COc1ccc(CC(=O)N2c3ccccc3Sc4ccccc24)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F04 compound treatment 0.23 0.0287 0.83 0.229 0.0279 1.54 1.6746 0.9572 3025242 ChemDiv3_005042 Cc1nn(CO)c(C)c1Sc2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F05 compound treatment 0.194 -0.00734 -0.21 0.197 -0.00412 -0.23 -0.3111 -0.9993 3025243 ChemDiv3_005043 CCN(CC)C(=S)SCc1nc(N)nc(Nc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F06 compound treatment 0.152 -0.0493 -1.42 0.14 -0.0611 -3.38 -3.3971 -0.9259 3025244 ChemDiv3_005044 Cc1oc2cc(Br)c(O)c(Br)c2c1c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F07 compound treatment 0.273 0.0717 2.07 0.268 0.0669 3.7 4.0768 0.9621 1429843 ChemDiv3_005045 COc1ccc(cc1)C(=O)OC2=C(C(=O)c3ccccc3C2=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F08 compound treatment 0.218 0.0167 0.48 0.209 0.00787 0.44 0.6476 0.9988 3119737 ChemDiv3_005046 COc1ccc(cc1)n2nc3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F09 compound treatment 0.207 0.00566 0.16 0.204 0.00287 0.16 0.2278 0.9999 3025245 ChemDiv3_005047 Cn1nc(c2ccc(N3CCCCC3)c(NC(=O)c4ccccc4)c2)c5ccccc5c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F10 compound treatment 0.198 -0.00334 -0.1 0.208 0.00687 0.38 0.2008 0.5118 3119738 ChemDiv3_005048 CCOC(=O)C1C(C2CCOC2=O)c3c(OC1=O)ccc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F11 compound treatment 0.248 0.0467 1.34 0.239 0.0379 2.1 2.4327 0.977 3025246 ChemDiv3_005049 Clc1cccc(c1)N2C(=O)N/C(=C/c3ccccc3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F12 compound treatment 0.195 -0.00634 -0.18 0.202 8.75E-4 0.05 -0.0951 -0.5026 1483558 ChemDiv3_005050 Brc1cccc2C(CC=C)NCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F13 compound treatment 0.185 -0.0163 -0.47 0.188 -0.0131 -0.73 -0.8466 -0.978 1345308 ChemDiv3_005051 CCOC(=O)c1sc(NN)nc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F14 compound treatment 0.213 0.0117 0.34 0.186 -0.0151 -0.84 -0.3542 -0.3928 3119883 ChemDiv3_005052 FC(F)(F)c1cc(nc(SCC(=O)N2CCCCC2)c1C#N)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F15 compound treatment 0.363 0.162 4.66 0.303 0.102 5.64 7.2804 0.9955 3025247 ChemDiv3_005053 Clc1ccccc1NC(=O)c2cc(nc3ccccc23)c4cccs4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F16 compound treatment 0.212 0.0107 0.31 0.21 0.00887 0.49 0.5644 0.9745 3119884 ChemDiv3_005054 COc1ccc(/C=C/2\Oc3cc(OC(=O)c4ccc(F)cc4)ccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F17 compound treatment 0.212 0.0107 0.31 0.211 0.00987 0.55 0.6035 0.9629 1705934 ChemDiv3_005055 O=C(Nc1ccccc1)N2CCN3C(=O)c4ccccc4C23c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F18 compound treatment 0.196 -0.00534 -0.15 0.2 -0.00112 -0.06 -0.1529 -0.9205 3025248 ChemDiv3_005056 CCc1ccc(Oc2c(oc3c(CN(C)C)c(O)ccc3c2=O)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F19 compound treatment 0.165 -0.0363 -1.05 0.176 -0.0251 -1.39 -1.7237 -0.9903 1681490 ChemDiv3_005057 CCOc1ccc2[nH]c(SCC(=O)Nc3ccccc3)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F20 compound treatment 0.207 0.00566 0.16 0.197 -0.00412 -0.23 -0.0461 -0.1644 3119885 ChemDiv3_005058 COc1ccc(cc1)c2c3C(=O)CC(C)(C)Cc3nc4sc(C(=O)N5CCCCCC5)c(N)c24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F21 compound treatment 0.192 -0.00934 -0.27 0.194 -0.00712 -0.39 -0.4692 -0.9827 1693546 ChemDiv3_005059 Cc1cc(C)c(c(C)c1)S(=O)(=O)N2CCN(Cc3ccc4OCOc4c3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F22 compound treatment 0.204 0.00266 0.08 0.202 8.75E-4 0.05 0.0884 0.9756 3025249 ChemDiv3_005060 Cc1ccc(NC(=O)CSc2nnc3ccccn23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F23 mock treatment 0.194 -0.00734 -0.21 0.2 -0.00112 -0.06 -0.1937 -0.8779 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 F24 mock treatment 0.214 0.0127 0.36 0.204 0.00287 0.16 0.3704 0.9308 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G01 compound treatment 0.197 -0.00434 -0.13 0.193 -0.00812 -0.45 -0.4064 -0.8709 3119886 ChemDiv3_005061 O/C(=C\1/CCC/C(=C\c2ccccc2)/C1=O)/C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G02 compound treatment 0.227 0.0257 0.74 0.223 0.0219 1.21 1.3787 0.9721 1563591 ChemDiv3_005062 S=C1NC2(CCS1)Oc3ccccc3C4CC(=NN42)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G03 compound treatment 0.188 -0.0133 -0.38 0.187 -0.0141 -0.78 -0.8246 -0.9467 3025250 ChemDiv3_005063 CCOC(=O)c1cnc2c(C#N)c(C)nn2c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G04 compound treatment 0.194 -0.00734 -0.21 0.194 -0.00712 -0.39 -0.4284 -0.9575 3119887 ChemDiv3_005064 CC(=C)CC(Nc1ccccc1F)c2ccco2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G05 compound treatment 0.191 -0.0103 -0.3 0.193 -0.00812 -0.45 -0.5287 -0.9801 3025251 ChemDiv3_005065 CCOc1ccc(NC(=O)C2CCN(CC2)C(=O)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G06 compound treatment 0.269 0.0677 1.95 0.259 0.0579 3.2 3.6432 0.9717 3119888 ChemDiv3_005066 FC(F)(F)c1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G07 compound treatment 0.209 0.00766 0.22 0.187 -0.0141 -0.78 -0.3966 -0.4884 3025252 ChemDiv3_005067 Cc1ccc(cc1)c2csc(n2)N3C(=O)CN=C3SCc4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G08 compound treatment 0.095 -0.106 -3.07 0.084 -0.117 -6.48 -6.7498 -0.9415 3119889 ChemDiv3_005068 COc1ccc(/N=c/2\cc(oc3ccc(O)cc23)c4ccc(OC)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G09 compound treatment 0.225 0.0237 0.68 0.233 0.0319 1.76 1.7292 0.9145 3119890 ChemDiv3_005069 CN/1C(=O)/C(=C/c2cccs2)/S\C1=N\c3ccc(cc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G10 compound treatment 0.181 -0.0203 -0.59 0.172 -0.0291 -1.61 -1.5541 -0.9063 1551423 ChemDiv3_005070 CCN(CC)CC(O)COc1ccc(cc1C(C)(C)CC)C(C)(C)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G11 compound treatment 0.199 -0.00234 -0.07 0.245 0.0439 2.43 1.6688 0.6872 3119891 ChemDiv3_005071 CCN1C(=O)/C(=C/c2ccco2)/NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G12 compound treatment 0.197 -0.00434 -0.13 0.208 0.00687 0.38 0.1804 0.4506 1281346 ChemDiv3_005072 COc1ccc(NC(=O)c2cc[nH]n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G13 compound treatment 0.195 -0.00634 -0.18 0.193 -0.00812 -0.45 -0.4472 -0.9214 3119892 ChemDiv3_005073 CC(=O)N1N=C(OC1c2cccnc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G14 compound treatment 0.204 0.00266 0.08 0.2 -0.00112 -0.06 0.0101 0.1026 3025253 ChemDiv3_005074 COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G15 compound treatment 0.214 0.0127 0.36 0.204 0.00287 0.16 0.3704 0.9308 1321601 ChemDiv3_005075 CC(C)Nc1nc(NC(C)C)nc(n1)N(n2cnnc2)S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G16 compound treatment 0.199 -0.00234 -0.07 0.196 -0.00512 -0.28 -0.2483 -0.8517 3025254 ChemDiv3_005076 CC(C)CN1CN(Cc2ccco2)CNC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G17 compound treatment 0.191 -0.0103 -0.3 0.188 -0.0131 -0.73 -0.7243 -0.9227 3119893 ChemDiv3_005077 CC1(C)CC(CCC(=O)NC(=S)Nc2ccccc2Cl)C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G18 compound treatment 0.245 0.0437 1.26 0.234 0.0329 1.82 2.1759 0.9838 3119894 ChemDiv3_005078 COC(=O)c1ccc(Oc2nc(Nc3ccccc3F)nc(n2)N4CCCCC4C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G19 compound treatment 0.153 -0.0483 -1.39 0.157 -0.0441 -2.44 -2.7116 -0.9646 3025255 ChemDiv3_005079 Clc1c2C(=O)/C(=C/NCc3ccccc3)/Nc2ccc1Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G20 compound treatment 0.183 -0.0183 -0.53 0.18 -0.0211 -1.17 -1.2004 -0.9357 3119895 ChemDiv3_005080 CN1CCc2c(C1=O)n(CC(O)Cn3nc(C)c(Br)c3C)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G21 compound treatment 0.293 0.0917 2.64 0.278 0.0769 4.25 4.8757 0.9738 3025256 ChemDiv3_005081 COc1ccc(/C=C/C(=O)CC(=O)c2ccccc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G22 compound treatment 0.199 -0.00234 -0.07 0.196 -0.00512 -0.28 -0.2483 -0.8517 3119896 ChemDiv3_005082 O=C1OC(N2CCN(CCNC=C3C(=O)CC(CC3=O)c4ccccc4)CC2)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G23 mock treatment 0.192 -0.00934 -0.27 0.18 -0.0211 -1.17 -1.0169 -0.8478 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 G24 mock treatment 0.202 6.56E-4 0.02 0.192 -0.00912 -0.5 -0.3436 -0.6801 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H01 compound treatment 0.206 0.00466 0.13 0.205 0.00387 0.21 0.2465 0.9745 3025257 ChemDiv3_005083 CC1(C)CC(CC(C)(C)N1)NC(=S)Nc2ccc(cc2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H02 compound treatment 0.186 -0.0153 -0.44 0.19 -0.0111 -0.62 -0.748 -0.9868 3119897 ChemDiv3_005084 CCC1=[N+]([O-])C(C)(N(O)C1(C)C)/C(=N\O)/C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H03 compound treatment 0.253 0.0517 1.49 0.27 0.0689 3.81 3.7475 0.9159 1599271 ChemDiv3_005085 Cc1ccc(SCC(=O)n2c3ccccc3c4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H04 compound treatment 0.187 -0.0143 -0.41 0.194 -0.00712 -0.39 -0.5711 -0.9997 3119898 ChemDiv3_005086 CCN1C(=O)/C(=C\c2cccc3C(=O)c4ccccc4-c32)/OC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H05 compound treatment 0.228 0.0267 0.77 0.225 0.0239 1.32 1.4774 0.9667 3119899 ChemDiv3_005087 Cc1ccc(Nc2nc(N)nc(CC(=O)CSc3nc4ccccc4s3)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H06 compound treatment 0.209 0.00766 0.22 0.205 0.00387 0.21 0.3076 0.9999 3025258 ChemDiv3_005088 CCOC(=O)c1nc(N)c(=O)n(n1)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H07 compound treatment 0.254 0.0527 1.52 0.204 0.00287 0.16 1.1856 0.777 1535790 ChemDiv3_005089 Cc1ccc(cc1)C(=O)OC2=C(C(=O)c3ccccc3C2=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H08 compound treatment 0.188 -0.0133 -0.38 0.179 -0.0221 -1.22 -1.1376 -0.8865 3025259 ChemDiv3_005090 O=C1c2ncn(c2C(=O)c3ccccc13)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H09 compound treatment 0.19 -0.0113 -0.33 0.196 -0.00512 -0.28 -0.4317 -0.9975 3119900 ChemDiv3_005091 CS(=O)(=O)Nc1cc(ccc1N2CCOCC2)c3nnc(Nc4ccccc4)c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H10 compound treatment 0.207 0.00566 0.16 0.195 -0.00612 -0.34 -0.1244 -0.3307 3025260 ChemDiv3_005092 CCOC(=O)C1C(c2cc(Br)ccc2OC1=O)C3(CCCCC3)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H11 compound treatment 0.205 0.00366 0.11 0.207 0.00587 0.33 0.3044 0.8907 3119901 ChemDiv3_005093 CCN(CC)c1ccc(cc1)n2c(C)cc(/C=C\3/NC(=O)N(Cc4ccccc4F)C3=O)c2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H12 compound treatment 0.204 0.00266 0.08 0.194 -0.00712 -0.39 -0.2246 -0.5593 1277443 ChemDiv3_005094 COc1ccc(cc1)n2c(N)c(c3nc4ccccc4s3)c5nc(C#N)c(C#N)nc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H13 compound treatment 0.224 0.0227 0.65 0.222 0.0209 1.16 1.2785 0.9635 3119902 ChemDiv3_005095 CCN1C(=O)/C(=C/c2ccc(Cl)cc2)/NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H14 compound treatment 0.196 -0.00534 -0.15 0.187 -0.0141 -0.78 -0.6615 -0.8305 1602494 ChemDiv3_005096 O=C(CSc1nc2CCCCc2cc1C#N)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H15 compound treatment 0.242 0.0407 1.17 0.221 0.0199 1.1 1.6062 0.9995 3025261 ChemDiv3_005097 Cc1ccc(C)c(NC(CC(=O)c2ccccc2)C(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H16 compound treatment 0.239 0.0377 1.09 0.276 0.0749 4.14 3.6969 0.8632 3119903 ChemDiv3_005098 COc1ccc(/C=C/2\Oc3cc(OCc4cccc(C)c4)ccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H17 compound treatment 0.194 -0.00734 -0.21 0.203 0.00188 0.1 -0.0763 -0.3237 1119051 ChemDiv3_005099 CC1(C)NC(=O)N(CC(O)Cn2c3ccccc3c4ccccc24)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H18 compound treatment 0.152 -0.0493 -1.42 0.17 -0.0311 -1.72 -2.2234 -0.9955 3025262 ChemDiv3_005100 COc1ccc(CCNC(=O)COc2ccc3c(=O)c(coc3c2)c4ccccc4)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H19 compound treatment 0.198 -0.00334 -0.1 0.225 0.0239 1.32 0.8659 0.6538 3120046 ChemDiv3_005101 Clc1ccc(CSc2nc3ccccc3s2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H20 compound treatment 0.19 -0.0113 -0.33 0.21 0.00887 0.49 0.116 0.1967 3025263 ChemDiv3_005102 Cc1nc2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H21 compound treatment 0.186 -0.0153 -0.44 0.205 0.00387 0.21 -0.1611 -0.3278 3120047 ChemDiv3_005103 CS(=O)(=O)N1CCC(CC1)C(=O)NCCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H22 compound treatment 0.189 -0.0123 -0.36 0.179 -0.0221 -1.22 -1.1172 -0.8764 3120048 ChemDiv3_005104 O=C(CSc1nnc2ccccn12)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H23 mock treatment 0.193 -0.00834 -0.24 0.194 -0.00712 -0.39 -0.4488 -0.9719 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 H24 mock treatment 0.202 6.56E-4 0.02 0.201 -1.25E-4 -0.01 0.0085 0.4213 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I01 compound treatment 0.195 -0.00634 -0.18 0.226 0.0249 1.38 0.8439 0.6078 1405649 ChemDiv3_005105 COc1cccc(NC(=O)COc2ccc(cc2)N3CC(CC3=O)C(=O)NCC(C)C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I02 compound treatment 0.224 0.0227 0.65 0.217 0.0159 0.88 1.0828 0.9893 1546533 ChemDiv3_005106 Cc1ccc(cc1)N2C(=O)C3Sc4[nH]c(=O)sc4C(C3C2=O)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I03 compound treatment 0.184 -0.0173 -0.5 0.181 -0.0201 -1.11 -1.1408 -0.9347 1209298 ChemDiv3_005107 CCOC(=O)c1cnc2c(cnn2c1C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I04 compound treatment 0.189 -0.0123 -0.36 0.2 -0.00112 -0.06 -0.2956 -0.8184 1582005 ChemDiv3_005108 Cc1ccc(cc1)N2CC3(OC4C=C3)C(C4C(=O)O)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I05 compound treatment 0.2 -0.00134 -0.04 0.192 -0.00912 -0.5 -0.3844 -0.7591 3120049 ChemDiv3_005109 CCc1ccc(NC(=O)C2CCN(CC2)C(=O)c3ccccc3C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I06 compound treatment 0.242 0.0407 1.17 0.234 0.0329 1.82 2.1148 0.9774 3025264 ChemDiv3_005110 Brc1cccc(CN2c3cccc4cccc(c34)S2(=O)=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I07 compound treatment 0.196 -0.00534 -0.15 0.18 -0.0211 -1.17 -0.9354 -0.7934 3120050 ChemDiv3_005111 N/C(=N\c1nc(=O)c2CCCCc2[nH]1)/Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I08 compound treatment 0.122 -0.0793 -2.29 0.111 -0.0901 -4.99 -5.1431 -0.9375 3120051 ChemDiv3_005112 COc1ccc(cc1)c2c/c(=N\c3ccc(C)cc3C)/c4cc(O)ccc4o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I09 compound treatment 0.191 -0.0103 -0.3 0.19 -0.0111 -0.62 -0.6461 -0.9446 3025265 ChemDiv3_005113 CCN/1C(=O)CS\C1=N\c2cccc(c2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I10 compound treatment 0.202 6.56E-4 0.02 0.202 8.75E-4 0.05 0.0476 0.9159 1298232 ChemDiv3_005114 O=C(Oc1cccc2cccnc12)N3CCCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I11 compound treatment 0.348 0.147 4.23 0.201 -1.25E-4 -0.01 2.9841 0.7059 3120052 ChemDiv3_005115 CCCCN1C(=O)S/C(=C\c2cc(C)n(C)c2C)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I12 compound treatment 0.199 -0.00234 -0.07 0.203 0.00188 0.1 0.0256 0.2067 1336653 ChemDiv3_005116 CCC(=O)n1ccc(n1)C(=O)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I13 compound treatment 0.204 0.00266 0.08 0.198 -0.00312 -0.17 -0.0681 -0.3603 3025316 ChemDiv3_005117 CC(=O)N1N=C(OC21CCCC2)c3ccc4ccccc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I14 compound treatment 0.232 0.0307 0.88 0.214 0.0129 0.71 1.1285 0.9943 3025317 ChemDiv3_005118 Cc1ccc(cc1)C2NC(=S)NC(=C2)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I15 compound treatment 0.192 -0.00934 -0.27 0.185 -0.0161 -0.89 -0.8213 -0.8813 3025318 ChemDiv3_005119 COC(=O)NCCOc1nc(nc(n1)N(C)C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I16 compound treatment 0.193 -0.00834 -0.24 0.183 -0.0181 -1.0 -0.8792 -0.8525 3025319 ChemDiv3_005120 CCN1CNC(=S)N(C1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I17 compound treatment 0.189 -0.0123 -0.36 0.194 -0.00712 -0.39 -0.5303 -0.9987 3025320 ChemDiv3_005121 CC(C)c1ccc(C)cc1OCC(=O)Nn2c(=O)[nH]c3ccccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I18 compound treatment 0.206 0.00466 0.13 0.195 -0.00612 -0.34 -0.1447 -0.3971 3025321 ChemDiv3_005122 CCN(CC)c1ccc(cc1)c2cc(C(=O)O)c3c(ccc4ccccc43)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I19 compound treatment 0.198 -0.00334 -0.1 0.186 -0.0151 -0.84 -0.6599 -0.7834 3025322 ChemDiv3_005123 O=C/1Nc2ccccc2\C1=C\NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I20 compound treatment 0.183 -0.0183 -0.53 0.179 -0.0221 -1.22 -1.2395 -0.9295 3120053 ChemDiv3_005124 CN1CCc2c(C1=O)n(CC(O)CNCc3ccccc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I21 compound treatment 0.125 -0.0763 -2.2 0.151 -0.0501 -2.77 -3.517 -0.9934 3025323 ChemDiv3_005125 O=c1cc(/C=C/c2ccccc2)oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I22 compound treatment 0.201 -3.44E-4 -0.01 0.196 -0.00512 -0.28 -0.2075 -0.7314 3120054 ChemDiv3_005126 CCCNC(=O)CSc1c(c2ccccc2)c3cc(Cl)ccc3[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I23 mock treatment 0.191 -0.0103 -0.3 0.192 -0.00912 -0.5 -0.5678 -0.9684 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 I24 mock treatment 0.198 -0.00334 -0.1 0.214 0.0129 0.71 0.4356 0.6059 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J01 compound treatment 0.199 -0.00234 -0.07 0.197 -0.00412 -0.23 -0.2092 -0.8787 3025324 ChemDiv3_005127 CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J02 compound treatment 0.191 -0.0103 -0.3 0.181 -0.0201 -1.11 -0.9982 -0.8659 3120055 ChemDiv3_005128 CC1=[N+]([O-])C2(CCCC2)[N+](=C1c3ccccc3)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J03 compound treatment 0.178 -0.0233 -0.67 0.182 -0.0191 -1.06 -1.224 -0.9761 3120056 ChemDiv3_005129 O=C(Nc1ccccc1)C2CC(=O)NC(=N2)Nc3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J04 compound treatment 0.156 -0.0453 -1.31 0.16 -0.0411 -2.28 -2.5331 -0.9653 3025325 ChemDiv3_005130 Cc1ccc(NS(=O)(=O)c2ccc3n(C(=O)Oc4ccccc4)c(=O)oc3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J05 compound treatment 0.248 0.0467 1.34 0.254 0.0529 2.93 3.0196 0.9378 3120057 ChemDiv3_005131 COc1ccc(Cl)cc1Nc2nc(N)nc(CC(=O)CSc3nc4ccccc4s3)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J06 compound treatment 0.191 -0.0103 -0.3 0.194 -0.00712 -0.39 -0.4896 -0.9905 1919405 ChemDiv3_005132 CCn1c2ccccc2c3nnc(S)nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J07 compound treatment 0.236 0.0347 1.0 0.241 0.0399 2.21 2.2664 0.9358 3025326 ChemDiv3_005133 Fc1ccc(cc1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J08 compound treatment 0.188 -0.0133 -0.38 0.184 -0.0171 -0.95 -0.942 -0.9211 3120058 ChemDiv3_005134 Cc1cccc(c1)C(=O)NCCCn2ccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J09 compound treatment 0.177 -0.0243 -0.7 0.181 -0.0201 -1.11 -1.2835 -0.9752 3120059 ChemDiv3_005135 CCN(CC)C(=O)COc1ccc(cc1)c2nnc(Nc3ccc(OC)c(c3)C(=O)N)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J10 compound treatment 0.19 -0.0113 -0.33 0.192 -0.00912 -0.5 -0.5882 -0.9779 3025327 ChemDiv3_005136 CCCC(CCC)C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J11 compound treatment 0.197 -0.00434 -0.13 0.197 -0.00412 -0.23 -0.2499 -0.96 1472732 ChemDiv3_005137 Cc1ccc(NC2CS(=O)(=O)C=C2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J12 compound treatment 0.19 -0.0113 -0.33 0.185 -0.0161 -0.89 -0.8621 -0.9072 1452920 ChemDiv3_005138 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J13 compound treatment 0.278 0.0767 2.21 0.215 0.0139 0.77 2.1051 0.9 3120060 ChemDiv3_005139 CCOc1ccc(cc1)N2C(=O)/C(=C/c3ccccc3)/N(C)C2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J14 compound treatment 0.231 0.0297 0.85 0.191 -0.0101 -0.56 0.2083 0.2038 3025328 ChemDiv3_005140 CC(C)c1ccccc1Oc2coc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J15 compound treatment 0.292 0.0907 2.61 0.185 -0.0161 -0.89 1.2168 0.4407 1599429 ChemDiv3_005141 COc1ccc(cc1)c2cc(C(=O)OCC(=O)c3ccccc3)c4cccc(Cl)c4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J16 compound treatment 0.17 -0.0313 -0.9 0.177 -0.0241 -1.33 -1.5827 -0.9819 3025329 ChemDiv3_005142 COc1cc(cc(OC)c1OC)C(=O)Oc2ccc3C(=O)COc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J17 compound treatment 0.184 -0.0173 -0.5 0.186 -0.0151 -0.84 -0.9452 -0.9697 3120061 ChemDiv3_005143 COCn1c(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J18 compound treatment 0.184 -0.0173 -0.5 0.191 -0.0101 -0.56 -0.7496 -0.9984 1585270 ChemDiv3_005144 CCCc1cc(ccn1)c2nc(cs2)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J19 compound treatment 0.211 0.00966 0.28 0.253 0.0519 2.87 2.2264 0.7721 3025330 ChemDiv3_005145 COc1ccc(CSc2nc3ccccc3s2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J20 compound treatment 0.152 -0.0493 -1.42 0.162 -0.0391 -2.16 -2.5364 -0.9792 3120062 ChemDiv3_005146 Cc1nnc(SCCC(=O)Nc2cccc(c2)c3nc4ccccc4s3)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J21 compound treatment 0.15 -0.0513 -1.48 0.202 8.75E-4 0.05 -1.0122 -0.6836 3025331 ChemDiv3_005147 CN/1C(=S)N(C2CCCCC2)C(=O)\C1=C\c3ccccc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J22 compound treatment 0.161 -0.0403 -1.16 0.171 -0.0301 -1.67 -2.0008 -0.9845 3120063 ChemDiv3_005148 O=C(CCSc1nnc2ccccn12)Nc3cccc(c3)c4nc5ccccc5s4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J23 mock treatment 0.191 -0.0103 -0.3 0.19 -0.0111 -0.62 -0.6461 -0.9446 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 J24 mock treatment 0.195 -0.00634 -0.18 0.208 0.00687 0.38 0.1397 0.331 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K01 compound treatment 0.205 0.00366 0.11 0.205 0.00387 0.21 0.2261 0.9465 3120064 ChemDiv3_005149 COc1ccc(cc1)N2CC(CC2=O)C(=O)OCC(=O)Nc3ccccc3C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K02 compound treatment 0.233 0.0317 0.91 0.229 0.0279 1.54 1.7358 0.9686 3025332 ChemDiv3_005150 Cc1ccccc1NC(CC=C)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K03 compound treatment 0.19 -0.0113 -0.33 0.189 -0.0121 -0.67 -0.7056 -0.9454 3025333 ChemDiv3_005151 CC(C)(C)c1ccc(cc1)c2cc3ncc(c(N)n3n2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K04 compound treatment 0.204 0.00266 0.08 0.201 -1.25E-4 -0.01 0.0492 0.6406 1246311 ChemDiv3_005152 OC(=O)C1C2OC3(CN(CCc4ccccc4)C(=O)C13)C=C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K05 compound treatment 0.195 -0.00634 -0.18 0.19 -0.0111 -0.62 -0.5645 -0.8792 3120065 ChemDiv3_005153 CC(C)CNC(=O)C1CCN(CC1)C(=O)c2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K06 compound treatment 0.203 0.00166 0.05 0.211 0.00987 0.55 0.4201 0.766 1524928 ChemDiv3_005154 Cc1ccc(cc1)c2csc3ncnc(NCCC(=O)O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K07 compound treatment 0.081 -0.12 -3.47 0.185 -0.0161 -0.89 -3.0836 -0.861 3120066 ChemDiv3_005155 COc1cc(OC)cc(c1)C2=NC(C)(C)CO2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K08 compound treatment 0.183 -0.0183 -0.53 0.17 -0.0311 -1.72 -1.5916 -0.8835 1424113 ChemDiv3_005156 CC(C)Oc1ccccc1Nc2ncnc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K09 compound treatment 0.184 -0.0173 -0.5 0.169 -0.0321 -1.78 -1.6103 -0.8721 3120067 ChemDiv3_005157 Oc1ccc(/C=C/2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K10 compound treatment 0.201 -3.44E-4 -0.01 0.196 -0.00512 -0.28 -0.2075 -0.7314 3120068 ChemDiv3_005158 COc1ccc(CCN2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K11 compound treatment 0.241 0.0397 1.14 0.257 0.0559 3.09 2.9943 0.9084 3025334 ChemDiv3_005159 C=CCn1cc(C=C2C(=O)OC(OC2=O)c3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K12 compound treatment 0.198 -0.00334 -0.1 0.195 -0.00612 -0.34 -0.3078 -0.8736 1125429 ChemDiv3_005160 Clc1ccc(C(=O)n2ccc(n2)C(=O)N3CCCCC3)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K13 compound treatment 0.191 -0.0103 -0.3 0.184 -0.0171 -0.95 -0.8808 -0.8867 3025335 ChemDiv3_005161 O=C(Nc1cccc2cccnc12)/C=C/c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K14 compound treatment 0.218 0.0167 0.48 0.211 0.00987 0.55 0.7258 0.9979 3117769 ChemDiv3_005162 CC1C/C(=C\c2ccc(Cl)cc2)/C3=C(C1)C(NC(=S)N3)c4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K15 compound treatment 0.19 -0.0113 -0.33 0.188 -0.0131 -0.73 -0.7447 -0.9351 1289908 ChemDiv3_005163 CCNc1nc(Oc2ccc(cc2)C(=O)OC)nc(SC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K16 compound treatment 0.213 0.0117 0.34 0.208 0.00687 0.38 0.5065 0.9981 3117770 ChemDiv3_005164 CCN1CNC(=S)N(C1)C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K17 compound treatment 0.172 -0.0293 -0.85 0.199 -0.00212 -0.12 -0.6812 -0.7977 1050895 ChemDiv3_005165 Cc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K18 compound treatment 0.267 0.0657 1.89 0.291 0.0899 4.97 4.8544 0.9124 3117771 ChemDiv3_005166 Cc1ccc(NC(=O)CCn2nnc(n2)c3ccc(OCc4ccccc4F)cc3)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K19 compound treatment 0.193 -0.00834 -0.24 0.213 0.0119 0.66 0.2945 0.421 3025336 ChemDiv3_005167 Cc1ccccc1N/C=C/2\C(=O)Nc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K20 compound treatment 0.199 -0.00234 -0.07 0.19 -0.0111 -0.62 -0.483 -0.78 3117772 ChemDiv3_005168 O=C1OC(N2CCc3ccccc3C2)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K21 compound treatment 0.143 -0.0583 -1.68 0.155 -0.0461 -2.55 -2.9937 -0.9795 3117773 ChemDiv3_005169 Cc1ccc(cc1)c2cc(=O)c3ccc4ccccc4c3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K22 compound treatment 0.222 0.0207 0.6 0.216 0.0149 0.82 1.003 0.9874 3025337 ChemDiv3_005170 Cc1ccc(cc1)S(=O)(=O)CC(=O)Nc2ccc(cc2)c3nc4ccc(C)cc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K23 mock treatment 0.185 -0.0163 -0.47 0.186 -0.0151 -0.84 -0.9248 -0.963 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 K24 mock treatment 0.205 0.00366 0.11 0.2 -0.00112 -0.06 0.0305 0.2492 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L01 compound treatment 0.222 0.0207 0.6 0.213 0.0119 0.66 0.8856 0.9988 3117774 ChemDiv3_005171 NS(=O)(=O)c1ccc(NC(=S)N2CCc3ccccc3C2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L02 compound treatment 0.193 -0.00834 -0.24 0.187 -0.0141 -0.78 -0.7227 -0.8838 3025338 ChemDiv3_005172 CCC1(C)[N+](=C(C)C(=[N+]1[O-])c2ccccc2)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L03 compound treatment 0.292 0.0907 2.61 0.281 0.0799 4.42 4.9727 0.9686 3117775 ChemDiv3_005173 CCOc1ccc2NC(C)(C)c3ss/c(=N\c4ccc(NC(=O)C)cc4)/c3-c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L04 compound treatment 0.204 0.00266 0.08 0.248 0.0469 2.59 1.8881 0.7277 3117776 ChemDiv3_005174 CC(C)Cn1c2ccc(Br)cc2c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L05 compound treatment 0.2 -0.00134 -0.04 0.201 -1.25E-4 -0.01 -0.0323 -0.8204 1871645 ChemDiv3_005175 COc1ccc(CC(=O)N(CC=C)c2nnc(s2)c3ccc(Cl)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L06 compound treatment 0.242 0.0407 1.17 0.246 0.0449 2.48 2.5843 0.9413 3117777 ChemDiv3_005176 CCc1ccc2[nH]c3nc(S)nnc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L07 compound treatment 0.2 -0.00134 -0.04 0.199 -0.00212 -0.12 -0.1105 -0.8928 3117778 ChemDiv3_005177 CCc1ccc(cc1)N2NC(=O)/C(=C/c3ccc4n(C)c(=O)n(C)c4c3)/C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L08 compound treatment 0.187 -0.0143 -0.41 0.19 -0.0111 -0.62 -0.7276 -0.9812 3025339 ChemDiv3_005178 CC(CN1C(C)CCCC1C)OC(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L09 compound treatment 0.238 0.0367 1.06 0.236 0.0349 1.93 2.1115 0.9598 3117779 ChemDiv3_005179 O=C/1NC(=S)S\C1=C/c2c(NCc3ccco3)nc4ccccn4c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L10 compound treatment 0.201 -3.44E-4 -0.01 0.193 -0.00812 -0.45 -0.3249 -0.7225 3025340 ChemDiv3_005180 CCC(=O)Oc1ccc(cc1)C(=O)Nc2cc(cc(c2)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L11 compound treatment 0.201 -3.44E-4 -0.01 0.198 -0.00312 -0.17 -0.1293 -0.7464 3117780 ChemDiv3_005181 COC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L12 compound treatment 0.19 -0.0113 -0.33 0.18 -0.0211 -1.17 -1.0577 -0.8715 3025341 ChemDiv3_005182 OC(=O)c1cc(/N=C\c2ccc(N3CCCC3)c(F)c2)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L13 compound treatment 0.14 -0.0613 -1.77 0.149 -0.0521 -2.88 -3.2896 -0.9724 3117781 ChemDiv3_005183 CN/1C(=S)N(C(=O)\C1=C\c2ccccc2O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L14 compound treatment 0.198 -0.00334 -0.1 0.189 -0.0121 -0.67 -0.5425 -0.8005 3117782 ChemDiv3_005184 Cc1ccc(Oc2coc3cc(OCC(=O)N4CCCCC4)ccc3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L15 compound treatment 0.198 -0.00334 -0.1 0.187 -0.0141 -0.78 -0.6208 -0.7883 3025342 ChemDiv3_005185 CCCC/1=NN(C(=O)\C1=C\c2ccc3OCOc3c2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L16 compound treatment 0.223 0.0217 0.62 0.21 0.00887 0.49 0.7886 0.9929 1224155 ChemDiv3_005186 CC(Oc1ccc2c(=O)c(coc2c1)c3ccc(Cl)cc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L17 compound treatment 0.189 -0.0123 -0.36 0.198 -0.00312 -0.17 -0.3738 -0.9451 1151018 ChemDiv3_005187 CCCCn1c(nc2ccccc12)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L18 compound treatment 0.199 -0.00234 -0.07 0.203 0.00188 0.1 0.0256 0.2067 3117783 ChemDiv3_005188 Cc1ncc2COC(C)(C)OCc2c1OC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L19 compound treatment 0.253 0.0517 1.49 0.261 0.0599 3.31 3.3953 0.9348 3025343 ChemDiv3_005189 NC(=O)/C(=C\1/Oc2c(S1)cc(O)cc2c3ccccc3)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L20 compound treatment 0.191 -0.0103 -0.3 0.237 0.0359 1.98 1.1928 0.5942 3117784 ChemDiv3_005190 COc1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L21 compound treatment 0.187 -0.0143 -0.41 0.275 0.0739 4.09 2.598 0.6324 3117785 ChemDiv3_005191 CCCN1C(=O)/C(=C/c2ccc(CC)cc2)/NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L22 compound treatment 0.188 -0.0133 -0.38 0.185 -0.0161 -0.89 -0.9028 -0.9293 3025344 ChemDiv3_005192 O=C(CSc1nnc2ccc3ccccc3n12)NCC4CCCO4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L23 mock treatment 0.208 0.00666 0.19 0.193 -0.00812 -0.45 -0.1822 -0.3728 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 L24 mock treatment 0.196 -0.00534 -0.15 0.202 8.75E-4 0.05 -0.0747 -0.4625 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M01 compound treatment 0.206 0.00466 0.13 0.196 -0.00512 -0.28 -0.1056 -0.3366 3117786 ChemDiv3_005193 OC(=O)CCc1ccc(c2ccccc2)n1NC(=O)c3ccccc3Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M02 compound treatment 0.245 0.0437 1.26 0.256 0.0549 3.04 3.0367 0.9239 3025345 ChemDiv3_005194 Cc1ccc(o1)c2cccc(c2)n3c(C)ccc3c4cccc(N)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M03 compound treatment 0.251 0.0497 1.43 0.249 0.0479 2.65 2.8851 0.9582 3117787 ChemDiv3_005195 COc1ccc(cc1)C2=C/C(=C/c3ccccc3)/C(=O)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M04 compound treatment 0.183 -0.0183 -0.53 0.182 -0.0191 -1.06 -1.1221 -0.9486 3025395 ChemDiv3_005196 CC1CC2N(C(=O)c3c2cccc3C(=O)O)c4ccc(F)cc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M05 compound treatment 0.201 -3.44E-4 -0.01 0.188 -0.0131 -0.73 -0.5205 -0.7167 3025396 ChemDiv3_005197 CCc1ccc(NC(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M06 compound treatment 0.173 -0.0283 -0.82 0.169 -0.0321 -1.78 -1.8345 -0.9378 1364255 ChemDiv3_005198 CCCC(=O)Oc1ccc2oc(cc(=O)c2c1)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M07 compound treatment 0.197 -0.00434 -0.13 0.195 -0.00612 -0.34 -0.3282 -0.9083 3025397 ChemDiv3_005199 CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c4ccccc24)/C(=O)NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M08 compound treatment 0.204 0.00266 0.08 0.192 -0.00912 -0.5 -0.3029 -0.5931 3025398 ChemDiv3_005200 CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCCOC(=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M09 compound treatment 0.187 -0.0143 -0.41 0.181 -0.0201 -1.11 -1.0797 -0.909 3025399 ChemDiv3_005201 COc1ccccc1/C=C/2\SC(=O)N(CC(=O)N3CCOCC3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M10 compound treatment 0.189 -0.0123 -0.36 0.187 -0.0141 -0.78 -0.8042 -0.9365 3025400 ChemDiv3_005202 OC(=O)CCNS(=O)(=O)c1ccccc1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M11 compound treatment 0.229 0.0277 0.8 0.226 0.0249 1.38 1.5369 0.9663 3117788 ChemDiv3_005203 COc1ccc(C=C2C(=O)OC(OC2=O)c3ccccc3)c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M12 compound treatment 0.316 0.115 3.3 0.312 0.111 6.13 6.6746 0.9579 3117789 ChemDiv3_005204 COc1ccc(/C=C/C(=O)C2CC2)cc1COc3cccc(C)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M13 compound treatment 0.239 0.0377 1.09 0.167 -0.0341 -1.89 -0.5676 -0.2606 3025401 ChemDiv3_005205 Nc1oc2cc3c(C(=O)OCC=C)c(N)oc3c(c4ccccc4)c2c1C(=O)OCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M14 compound treatment 0.241 0.0397 1.14 0.231 0.0299 1.65 1.977 0.9838 3117790 ChemDiv3_005206 CC1C/C(=C\c2ccc(C)cc2)/C3=C(C1)C(NC(=S)N3)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M15 compound treatment 0.201 -3.44E-4 -0.01 0.186 -0.0151 -0.84 -0.5988 -0.7154 3025402 ChemDiv3_005207 Cc1ccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M16 compound treatment 0.198 -0.00334 -0.1 0.196 -0.00512 -0.28 -0.2687 -0.897 1419022 ChemDiv3_005208 S=C1NCN(CCc2ccccc2)CN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M17 compound treatment 0.208 0.00666 0.19 0.191 -0.0101 -0.56 -0.2605 -0.4399 3117791 ChemDiv3_005209 N#Cc1nc(COc2ccccc2)oc1NCc3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M18 compound treatment 0.258 0.0567 1.63 0.242 0.0409 2.26 2.7539 0.9872 3025403 ChemDiv3_005210 Cn1nnc(n1)c2ccc(OCc3ccccc3F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M19 compound treatment 0.215 0.0137 0.39 0.196 -0.00512 -0.28 0.0778 0.1604 3117792 ChemDiv3_005211 O=C/1Nc2ccccc2\C1=C\NCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M20 compound treatment 0.194 -0.00734 -0.21 0.194 -0.00712 -0.39 -0.4284 -0.9575 3117793 ChemDiv3_005212 Cc1noc(NS(=O)(=O)c2ccc(NC3OC(=O)c4ccccc34)cc2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M21 compound treatment 0.197 -0.00434 -0.13 0.198 -0.00312 -0.17 -0.2108 -0.9874 3025404 ChemDiv3_005213 O=c1cc(oc2c1ccc3ccccc32)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M22 compound treatment 0.191 -0.0103 -0.3 0.188 -0.0131 -0.73 -0.7243 -0.9227 3025405 ChemDiv3_005214 CC(=C1C(=O)c2ccccc2C1=O)N3CCc4ccccc4C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M23 mock treatment 0.184 -0.0173 -0.5 0.217 0.0159 0.88 0.2676 0.2648 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 M24 mock treatment 0.203 0.00166 0.05 0.211 0.00987 0.55 0.4201 0.766 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N01 compound treatment 0.221 0.0197 0.57 0.226 0.0249 1.38 1.3738 0.923 3117794 ChemDiv3_005215 NS(=O)(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N02 compound treatment 0.198 -0.00334 -0.1 0.171 -0.0301 -1.67 -1.2468 -0.7467 3025406 ChemDiv3_005216 C/C(=[N+](/[O-])\C\1CCC/C1=N\O)/C(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N03 compound treatment 0.201 -3.44E-4 -0.01 0.202 8.75E-4 0.05 0.0272 0.551 3117795 ChemDiv3_005217 Sc1nnc(OCc2ccccc2)n1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N04 compound treatment 0.198 -0.00334 -0.1 0.213 0.0119 0.66 0.3964 0.597 3117796 ChemDiv3_005218 CC(C)c1ccc2[nH]c3/C(=N/O)/CCCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N05 compound treatment 0.201 -3.44E-4 -0.01 0.198 -0.00312 -0.17 -0.1293 -0.7464 1457228 ChemDiv3_005219 Cn1c2N=C3C(C(c4cccc(Cl)c4)c2c(=O)n(C)c1=O)C(=O)c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N06 compound treatment 0.183 -0.0183 -0.53 0.21 0.00887 0.49 -0.0266 -0.0369 3117929 ChemDiv3_005220 CCc1ccc2n(C)c3nc(S)nnc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N07 compound treatment 0.264 0.0627 1.81 0.284 0.0829 4.59 4.5194 0.917 3117930 ChemDiv3_005221 COC(=O)C/1=C(C)NC(=O)\C1=C/c2cc(C)n(c2C)c3ccc(OC)c(Cl)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N08 compound treatment 0.205 0.00366 0.11 0.193 -0.00812 -0.45 -0.2434 -0.5271 3025407 ChemDiv3_005222 CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(=O)NCCCn2ccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N09 compound treatment 0.208 0.00666 0.19 0.236 0.0349 1.93 1.5001 0.7736 3117931 ChemDiv3_005223 CC1=C(C(/C=C/c2ccccc2)N3C(=O)CCSC3=N1)C(=O)OCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N10 compound treatment 0.202 6.56E-4 0.02 0.194 -0.00712 -0.39 -0.2654 -0.6724 1320385 ChemDiv3_005224 OC(=O)c1ccc(cc1)C(=O)c2ccc3C(=O)N(CC4CCCO4)C(=O)c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N11 compound treatment 0.2 -0.00134 -0.04 0.191 -0.0101 -0.56 -0.4235 -0.7542 3025408 ChemDiv3_005225 CCCN(CCC)C(=O)c1cc2C(=O)CC(C)(C)Cc2n(c3ccc(Cl)c(Cl)c3)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N12 compound treatment 0.195 -0.00634 -0.18 0.187 -0.0141 -0.78 -0.6819 -0.8496 3117932 ChemDiv3_005226 CC1(C)Cc2ccccc2C(=N1)c3cc4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N13 compound treatment 0.276 0.0747 2.15 0.293 0.0919 5.08 5.1161 0.9268 3025409 ChemDiv3_005227 CCc1ccc(/C=C/2\N(C)C(=S)N(C2=O)c3ccc(C)c(C)c3)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N14 compound treatment 0.141 -0.0603 -1.74 0.143 -0.0581 -3.22 -3.5039 -0.9583 3117933 ChemDiv3_005228 CCCN(CCC)Cc1c(O)ccc2c(=O)c(coc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N15 compound treatment 0.201 -3.44E-4 -0.01 0.191 -0.0101 -0.56 -0.4031 -0.7195 3025410 ChemDiv3_005229 Oc1ccc(Br)cc1/C=N/c2sc3N4CCC(CC4)c3c2C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N16 compound treatment 0.24 0.0387 1.11 0.21 0.00887 0.49 1.1351 0.9322 3117934 ChemDiv3_005230 FC(F)(F)c1nnc2Sc3nc4ccccc4nc3Nn12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N17 compound treatment 0.201 -3.44E-4 -0.01 0.205 0.00387 0.21 0.1446 0.6737 1245770 ChemDiv3_005231 CCc1cccc(CC)c1N(COC)C(=O)Cn2c(Cc3ccccc3)nc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N18 compound treatment 0.189 -0.0123 -0.36 0.195 -0.00612 -0.34 -0.4912 -0.9997 3025411 ChemDiv3_005232 CC(=O)Oc1c(C)[n+](C)cc2COC(C)(C)OCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N19 compound treatment 0.241 0.0397 1.14 0.267 0.0659 3.64 3.3855 0.8863 3117935 ChemDiv3_005233 CCCOc1ccc(/C=C\2/SC(=O)N(CN3CCCCC3)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N20 compound treatment 0.255 0.0537 1.55 0.291 0.0899 4.97 4.6098 0.8852 3025412 ChemDiv3_005234 CC(C)(C)c1ccc(NC(=O)CCSc2ccc3ccccc3n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N21 compound treatment 0.204 0.00266 0.08 0.22 0.0189 1.04 0.7926 0.7569 1452765 ChemDiv3_005235 O=c1nc(CC#N)sc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N22 compound treatment 0.183 -0.0183 -0.53 0.182 -0.0191 -1.06 -1.1221 -0.9486 3117936 ChemDiv3_005236 COc1cccc(NC(=O)CCSc2nnc3ccc4ccccc4n23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N23 mock treatment 0.197 -0.00434 -0.13 0.198 -0.00312 -0.17 -0.2108 -0.9874 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 N24 mock treatment 0.204 0.00266 0.08 0.195 -0.00612 -0.34 -0.1855 -0.5339 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O01 compound treatment 0.256 0.0547 1.58 0.226 0.0249 1.38 2.0871 0.9977 1414377 ChemDiv3_005237 Cc1ccc(cc1)c2ccc(CCC(=O)O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O02 compound treatment 0.199 -0.00234 -0.07 0.208 0.00687 0.38 0.2212 0.5726 3025413 ChemDiv3_005238 CC(NC1(CC(=C)C)CCCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O03 compound treatment 0.195 -0.00634 -0.18 0.212 0.0109 0.6 0.2962 0.471 3117937 ChemDiv3_005239 COc1ccc(Br)c2Cc3sc(/N=C/c4ccc(C)cc4)nc3-c21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O04 compound treatment 0.222 0.0207 0.6 0.211 0.00987 0.55 0.8073 0.9991 3117938 ChemDiv3_005240 OC(=O)c1cccc2C(CC=C)N(C(=O)c21)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O05 compound treatment 0.208 0.00666 0.19 0.209 0.00787 0.44 0.4438 0.9321 3025414 ChemDiv3_005241 CCC1CCC(CC1)c2nnc(o2)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O06 compound treatment 0.235 0.0337 0.97 0.227 0.0259 1.43 1.6983 0.982 1327740 ChemDiv3_005242 COc1ccc(cc1)c2cc(=O)c3cc(OC(=O)Cc4ccccc4)ccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O07 compound treatment 0.245 0.0437 1.26 0.251 0.0499 2.76 2.8411 0.9367 3025415 ChemDiv3_005243 CN1C(=O)/C(=C/c2cc(C)n(c2C)c3ccc(cc3)C(=O)O)/C(=O)NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O08 compound treatment 0.177 -0.0243 -0.7 0.172 -0.0291 -1.61 -1.6356 -0.9306 3117939 ChemDiv3_005244 CCC(=O)OCCNc1nc(nc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O09 compound treatment 0.206 0.00466 0.13 0.196 -0.00512 -0.28 -0.1056 -0.3366 3025416 ChemDiv3_005245 CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c3cccs3)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O10 compound treatment 0.232 0.0307 0.88 0.197 -0.00412 -0.23 0.4634 0.5078 3117940 ChemDiv3_005246 FC(F)(F)c1cccc(c1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O11 compound treatment 0.215 0.0137 0.39 0.227 0.0259 1.43 1.2907 0.8693 3117941 ChemDiv3_005247 CCn1cc(C=C2C(=O)OC(C)(OC2=O)C(C)(C)C)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O12 compound treatment 0.366 0.165 4.75 0.212 0.0109 0.6 3.7813 0.7904 3025417 ChemDiv3_005248 O=C(/C=C/c1ccc2OCOc2c1)/C=C/c3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O13 compound treatment 0.326 0.125 3.59 0.256 0.0549 3.04 4.6875 0.9965 1501347 ChemDiv3_005249 CC1CC1c2ccc(CCC(=O)Nc3ncc(Cc4cccc(Cl)c4)s3)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O14 compound treatment 0.213 0.0117 0.34 0.192 -0.00912 -0.5 -0.1194 -0.197 3025418 ChemDiv3_005250 CCc1ccc(cc1)N2CN(Cc3ccccc3)CNC2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O15 compound treatment 0.197 -0.00434 -0.13 0.19 -0.0111 -0.62 -0.5238 -0.8339 1874484 ChemDiv3_005251 Cc1ccc(cc1)S(=O)(=O)NC2CCOC(C)(C)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O16 compound treatment 0.213 0.0117 0.34 0.203 0.00188 0.1 0.3109 0.8843 3025419 ChemDiv3_005252 CCCN1CNC(=S)N(C1)c2cc(C)ccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O17 compound treatment 0.196 -0.00534 -0.15 0.201 -1.25E-4 -0.01 -0.1138 -0.7381 3117942 ChemDiv3_005253 CCOc1ccc(cc1OC)C(NC(=O)c2ccco2)NC(=O)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O18 compound treatment 0.198 -0.00334 -0.1 0.206 0.00487 0.27 0.1226 0.428 3117943 ChemDiv3_005254 CC1CCCC(C1=O)C2(O)C(=O)Nc3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O19 compound treatment 0.165 -0.0363 -1.05 0.181 -0.0201 -1.11 -1.5281 -0.9995 3025420 ChemDiv3_005255 Clc1c2C(=O)/C(=C\NC3CCCCC3)/Nc2ccc1Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O20 compound treatment 0.196 -0.00534 -0.15 0.193 -0.00812 -0.45 -0.4268 -0.8981 3117944 ChemDiv3_005256 O=C1OC(Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O21 compound treatment 0.191 -0.0103 -0.3 0.196 -0.00512 -0.28 -0.4113 -0.9997 3025421 ChemDiv3_005257 COC(=O)CC/1SC(=O)N\C1=N/c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O22 compound treatment 0.206 0.00466 0.13 0.196 -0.00512 -0.28 -0.1056 -0.3366 3117945 ChemDiv3_005258 CC(=C1C(=O)c2ccccc2C1=O)N3CCC(Cc4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O23 mock treatment 0.187 -0.0143 -0.41 0.197 -0.00412 -0.23 -0.4537 -0.9608 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 O24 mock treatment 0.215 0.0137 0.39 0.214 0.0129 0.71 0.782 0.9609 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P01 compound treatment 0.3 0.0987 2.84 0.305 0.104 5.75 6.0747 0.9473 1382485 ChemDiv3_005259 O=C(N1N=C(CC1c2ccccc2)c3ccccc3)c4cc5ccccc5oc4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P02 compound treatment 0.201 -3.44E-4 -0.01 0.19 -0.0111 -0.62 -0.4423 -0.7184 3117946 ChemDiv3_005260 Cc1cc(ccc1Cl)/C(=N/O)/C(C)(C)NO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P03 compound treatment 0.25 0.0487 1.4 0.235 0.0339 1.87 2.317 0.9898 3117947 ChemDiv3_005261 CC1CCN(CC1)C(=S)SCC(=O)n2c(C)c(C)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P04 compound treatment 0.209 0.00766 0.22 0.207 0.00587 0.33 0.3859 0.9822 3025422 ChemDiv3_005262 COc1ccc(Nc2ccc3nnc(c4ccc(Br)cc4)n3n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P05 compound treatment 0.221 0.0197 0.57 0.246 0.0449 2.48 2.1563 0.8467 3117948 ChemDiv3_005263 CC1(C)CC(=O)C2=C(C1)N=C3C(C2c4cccc(Br)c4)C(=O)c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P06 compound treatment 0.224 0.0227 0.65 0.214 0.0129 0.71 0.9655 0.9991 3025423 ChemDiv3_005264 CCc1ccc2n(CC)c3nc4ccccc4nc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P07 compound treatment 0.243 0.0417 1.2 0.256 0.0549 3.04 2.9959 0.9176 3117949 ChemDiv3_005265 COC(=O)C/1=C(C)N(CC2CCCO2)C(=O)\C1=C/c3cc(C)n(c3C)c4ccc(OC)c(Cl)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P08 compound treatment 0.195 -0.00634 -0.18 0.202 8.75E-4 0.05 -0.0951 -0.5026 3025424 ChemDiv3_005266 CC(CN1CCCC1)OC(=O)c2cc(cc(c2)C(C)(C)C)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P09 compound treatment 0.289 0.0877 2.53 0.345 0.144 7.96 7.4155 0.8879 3117950 ChemDiv3_005267 Cc1cc(ccc1/C=C/2\NC(=O)N(Cc3ccccc3)C2=O)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P10 compound treatment 0.214 0.0127 0.36 0.24 0.0389 2.15 1.7789 0.8154 3117951 ChemDiv3_005268 CCN1C(=O)c2ccc(cc2C1=O)C(=O)Nc3cc(cc(c3)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P11 compound treatment 0.405 0.204 5.87 0.395 0.194 10.73 11.7358 0.9597 3025425 ChemDiv3_005269 OC(=O)c1cccc(c1)n2cccc2C=C3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P12 compound treatment 0.197 -0.00434 -0.13 0.2 -0.00112 -0.06 -0.1325 -0.948 3118091 ChemDiv3_005270 CCC1(CC)Cc2ccccc2C(=N1)c3cc4ccccc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P13 compound treatment 0.117 -0.0843 -2.43 0.119 -0.0821 -4.54 -4.932 -0.9571 3025426 ChemDiv3_005271 Cc1cc(I)ccc1n2nc(cc2O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P14 compound treatment 0.17 -0.0313 -0.9 0.197 -0.00412 -0.23 -0.8002 -0.8588 3118092 ChemDiv3_005272 COc1ccc(cc1OC)c2c(oc3c(CN4CCCC(C)C4)c(O)ccc3c2=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P15 compound treatment 0.204 0.00266 0.08 0.196 -0.00512 -0.28 -0.1464 -0.4984 3025475 ChemDiv3_005273 O=C(Nc1ccc(CN2CCOCC2)cc1)/C=C/c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P16 compound treatment 0.171 -0.0303 -0.87 0.17 -0.0311 -1.72 -1.8362 -0.9506 3025476 ChemDiv3_005274 CCc1cccc(OCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P17 compound treatment 0.229 0.0277 0.8 0.212 0.0109 0.6 0.9891 0.9904 3025477 ChemDiv3_005275 C=CCn1c(=O)[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P18 compound treatment 0.2 -0.00134 -0.04 0.197 -0.00412 -0.23 -0.1888 -0.8154 3025478 ChemDiv3_005276 CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P19 compound treatment 0.201 -3.44E-4 -0.01 0.231 0.0299 1.65 1.1618 0.7029 3025479 ChemDiv3_005277 O=C1S/C(=C\c2cn(Cc3ccccc3)c4ccccc24)/C(=O)N1CN5CCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P20 compound treatment 0.203 0.00166 0.05 0.233 0.0319 1.76 1.2808 0.726 3025480 ChemDiv3_005278 O=C(CCSc1ccc2ccccc2n1)NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P21 compound treatment 0.224 0.0227 0.65 0.242 0.0409 2.26 2.0609 0.8755 3025481 ChemDiv3_005279 CCCN1C(=O)/C(=C/c2cc(C)n(c2C)c3ccc(Cl)cc3)/NC1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P22 compound treatment 0.214 0.0127 0.36 0.203 0.00188 0.1 0.3313 0.8736 3118093 ChemDiv3_005280 O=C(CSc1nnc2scc(c3ccccc3)n12)N4CCCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P23 mock treatment 0.212 0.0107 0.31 0.208 0.00687 0.38 0.4862 0.9944 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2015 P24 mock treatment 0.211 0.00966 0.28 0.206 0.00487 0.27 0.3875 0.9999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A01 compound treatment 0.241 0.0348 1.0 0.24 0.0387 2.14 2.2255 0.9403 3025482 ChemDiv3_005281 Cc1nc(CSc2nnc3scc(c4ccccc4)n23)cs1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A02 compound treatment 0.243 0.0368 1.06 0.227 0.0257 1.42 1.7577 0.9896 3118094 ChemDiv3_005282 COc1cc2nc(oc(=O)c2cc1OC)c3ccc4C(=O)N(CC(C)C)C(=O)c4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A03 compound treatment 0.185 -0.0212 -0.61 0.185 -0.0163 -0.9 -1.0676 -0.982 1863770 ChemDiv3_005283 COc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A04 compound treatment 0.212 0.00584 0.17 0.237 0.0357 1.98 1.5171 0.7646 1692810 ChemDiv3_005284 CCN(CC)C(=O)CSc1nc2n(C)c(=O)n(C)c(=O)c2n1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A05 compound treatment 0.26 0.0538 1.55 0.269 0.0677 3.75 3.7474 0.9238 3118095 ChemDiv3_005285 CC/N=C/1\S/C(=C\c2cn(CC(=O)Nc3cccc(C)c3)c4ccccc24)/C(=O)N1CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A06 compound treatment 0.216 0.00984 0.28 0.208 0.00673 0.37 0.4641 0.991 3025483 ChemDiv3_005286 CCCCn1c(nc2c(=O)oc3ccccc3c12)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A07 compound treatment 0.21 0.00384 0.11 0.197 -0.00427 -0.24 -0.0886 -0.3397 3025484 ChemDiv3_005287 O=C1N(CCn2c(=O)oc3ccccc23)C(=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A08 compound treatment 0.22 0.0138 0.4 0.225 0.0237 1.31 1.2107 0.8821 3118096 ChemDiv3_005288 CC(C)c1ccc(cc1)C2Nc3ccccc3S(=O)(=O)N2Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A09 compound treatment 0.21 0.00384 0.11 0.21 0.00873 0.48 0.42 0.8472 3118097 ChemDiv3_005289 COc1ccc(NC(=O)C2CC(=O)N(C(=O)N2NC(=O)c3ccncc3)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A10 compound treatment 0.292 0.0858 2.47 0.283 0.0817 4.52 4.9473 0.9597 3025485 ChemDiv3_005290 Cc1cc(/C=C\2/C(=N)N3C=CSC3=NC2=O)c(C)n1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A11 compound treatment 0.195 -0.0112 -0.32 0.195 -0.00627 -0.35 -0.4725 -0.9993 3118098 ChemDiv3_005291 Cc1ccc(O)c(c1)C(CC(=O)NCC2(CCOCC2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A12 compound treatment 0.204 -0.00216 -0.06 0.211 0.00973 0.54 0.3369 0.6214 3025486 ChemDiv3_005292 Cc1ccc2NC(C3CCOC3c2c1)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A13 compound treatment 0.209 0.00284 0.08 0.191 -0.0103 -0.57 -0.3437 -0.5989 1685959 ChemDiv3_005293 CCCCN(C)c1nc(CC)c2COC(C)(C)Cc2c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A14 compound treatment 0.217 0.0108 0.31 0.222 0.0207 1.15 1.0322 0.8681 3025487 ChemDiv3_005294 Fc1ccccc1COc2ccc3c(=O)c(coc3c2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A15 compound treatment 0.217 0.0108 0.31 0.215 0.0137 0.76 0.7583 0.9229 3118099 ChemDiv3_005295 CCc1nc2sc3c(SCC=C)ncnc3c2c4CCCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A16 compound treatment 0.203 -0.00316 -0.09 0.209 0.00773 0.43 0.2382 0.5446 3118100 ChemDiv3_005296 O=C(C1CCCN(C1)C(=O)c2ccccc2)N3CCC(Cc4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A17 compound treatment 0.258 0.0518 1.49 0.214 0.0127 0.7 1.5548 0.9411 3025488 ChemDiv3_005297 CCOC(=O)c1c(N)oc2c(c3ccc(CC)cc3)c4c(C(=O)OCC)c(N)oc4cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A18 compound treatment 0.188 -0.0182 -0.52 0.206 0.00473 0.26 -0.1848 -0.3159 3118101 ChemDiv3_005298 CCCN1CCC(CC1)N2CCCC(C2)C(=O)N(C)CCc3ccc(OC)c(OC)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A19 compound treatment 0.246 0.0398 1.15 0.271 0.0697 3.86 3.5403 0.8794 3025489 ChemDiv3_005299 CCCCc1ccc(NCc2nc(no2)c3ccc(C)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A20 compound treatment 0.209 0.00284 0.08 0.224 0.0227 1.26 0.9474 0.7516 3118102 ChemDiv3_005300 OC(=O)c1cccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A21 compound treatment 0.197 -0.00916 -0.26 0.216 0.0147 0.82 0.3898 0.4549 3025490 ChemDiv3_005301 CN1CCN(CC1)C(=O)NCC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A22 compound treatment 0.2 -0.00616 -0.18 0.224 0.0227 1.26 0.764 0.6014 3118103 ChemDiv3_005302 CCOc1ccc2c(c1)sc3c(C)cc(=O)oc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A23 mock treatment 0.231 0.0248 0.72 0.234 0.0327 1.81 1.787 0.9176 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 A24 mock treatment 0.227 0.0208 0.6 0.22 0.0187 1.04 1.1577 0.9664 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B01 compound treatment 0.2 -0.00616 -0.18 0.204 0.00273 0.15 -0.0185 -0.0795 3118104 ChemDiv3_005303 CCN(CC)c1ccc(/N=c\2/ccc3ccccc3n2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B02 compound treatment 0.204 -0.00216 -0.06 0.206 0.00473 0.26 0.1412 0.5247 3025491 ChemDiv3_005304 Cc1n[nH]c(C)c1CCCOc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B03 compound treatment 0.21 0.00384 0.11 0.209 0.00773 0.43 0.3809 0.8618 3118105 ChemDiv3_005305 CC1N(C)C(=O)N(OC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B04 compound treatment 0.214 0.00784 0.23 0.209 0.00773 0.43 0.4624 0.9555 3025492 ChemDiv3_005306 COC(=O)c1cc(on1)c2cccc(OC)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B05 compound treatment 0.186 -0.0202 -0.58 0.175 -0.0263 -1.45 -1.4385 -0.9191 1346624 ChemDiv3_005307 C1CCC(CC1)c2ccc3n4CCN=C5CCCc(c54)c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B06 compound treatment 0.247 0.0408 1.18 0.242 0.0407 2.25 2.4261 0.9541 1692119 ChemDiv3_005308 Cc1cccc(NC(=O)C2c3ccccc3Oc4ccccc24)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B07 compound treatment 0.207 8.44E-4 0.02 0.195 -0.00627 -0.35 -0.228 -0.6559 3025493 ChemDiv3_005309 COC(=O)N(C)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B08 compound treatment 0.206 -1.56E-4 0.0 0.197 -0.00427 -0.24 -0.1701 -0.7205 3118106 ChemDiv3_005310 CC(Oc1ccc(Cl)cc1C)C(=O)N2CCN(CC2)c3ccccc3F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B09 compound treatment 0.214 0.00784 0.23 0.199 -0.00227 -0.13 0.0712 0.2753 1341182 ChemDiv3_005311 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B10 compound treatment 0.239 0.0328 0.95 0.241 0.0397 2.2 2.2239 0.9291 3025494 ChemDiv3_005312 COc1cccc(/C=C/2\CCC/C(=C/c3cccc(OC)c3OC)/C2=O)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B11 compound treatment 0.198 -0.00816 -0.24 0.213 0.0117 0.65 0.2928 0.4241 1875367 ChemDiv3_005313 CCn1c(N)c(sc1=S)C(=O)N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B12 compound treatment 0.199 -0.00716 -0.21 0.21 0.00873 0.48 0.1958 0.3727 3118107 ChemDiv3_005314 CCn1c(S)nnc1c2csc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B13 compound treatment 0.237 0.0308 0.89 0.205 0.00373 0.21 0.7747 0.8488 3118108 ChemDiv3_005315 Cc1ccc(c(C)c1C)S(=O)(=O)NCCN2CCN(CC2)S(=O)(=O)c3ccc(C)c(C)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B14 compound treatment 0.194 -0.0122 -0.35 0.182 -0.0193 -1.07 -1.0015 -0.8925 1248039 ChemDiv3_005316 Cc1cc(NC(=O)CCC2CCCCC2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B15 compound treatment 0.207 8.44E-4 0.02 0.215 0.0137 0.76 0.5545 0.7294 3118109 ChemDiv3_005317 Cc1ccc(cc1CNS(=O)(=O)C)c2nn(C)c(=O)c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B16 compound treatment 0.209 0.00284 0.08 0.209 0.00773 0.43 0.3605 0.8275 1550315 ChemDiv3_005318 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B17 compound treatment 0.202 -0.00416 -0.12 0.197 -0.00427 -0.24 -0.2516 -0.9505 3025495 ChemDiv3_005319 COC(=O)CCn1nc(c2ccc(Cl)cc2)c3ccccc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B18 compound treatment 0.211 0.00484 0.14 0.215 0.0137 0.76 0.636 0.8232 1302577 ChemDiv3_005320 CCCc1ccc(CC2(CC(=O)OCC)C(=O)c3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B19 compound treatment 0.272 0.0658 1.9 0.237 0.0357 1.98 2.74 0.9998 3118110 ChemDiv3_005321 CC/1=NN(C(=S)\C1=C/Nc2nc(cs2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B20 compound treatment 0.216 0.00984 0.28 0.199 -0.00227 -0.13 0.1119 0.3609 1585203 ChemDiv3_005322 O=C(C1CC1)N2CCN(CC2)c3ncccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B21 compound treatment 0.234 0.0278 0.8 0.213 0.0117 0.65 1.0265 0.9945 3118111 ChemDiv3_005323 O=C(CN1C(=O)c2cccc3cccc1c23)N(Cc4ccccc4)Cc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B22 compound treatment 0.198 -0.00816 -0.24 0.196 -0.00527 -0.29 -0.3723 -0.9943 3025496 ChemDiv3_005324 Cc1ccc(NCc2nnc(SCC(=O)c3ccccc3)n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B23 mock treatment 0.204 -0.00216 -0.06 0.219 0.0177 0.98 0.6499 0.661 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 B24 mock treatment 0.224 0.0178 0.51 0.218 0.0167 0.93 1.0183 0.9615 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C01 compound treatment 0.205 -0.00116 -0.03 0.226 0.0247 1.37 0.9441 0.6897 3118112 ChemDiv3_005325 Clc1ccc(cc1)c2csc3nnc(SCC(=O)NCc4ccc5OCOc5c4)n23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C02 compound treatment 0.2 -0.00616 -0.18 0.207 0.00573 0.32 0.0988 0.2719 3118113 ChemDiv3_005326 COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(cc3)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C03 compound treatment 0.165 -0.0412 -1.19 0.169 -0.0323 -1.79 -2.1012 -0.9803 1863776 ChemDiv3_005327 CCOc1cc(CNC2(CC3CC4CC(C3)C2)C4)ccc1OCc5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C04 compound treatment 0.196 -0.0102 -0.29 0.194 -0.00727 -0.4 -0.4913 -0.9878 3118236 ChemDiv3_005328 CCn1c(SCc2ccc(Br)cc2)nnc1c3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C05 compound treatment 0.195 -0.0112 -0.32 0.183 -0.0183 -1.01 -0.942 -0.8882 1718306 ChemDiv3_005329 CC(c1ccccc1)n2c(COc3ccccc3)nc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C06 compound treatment 0.177 -0.0292 -0.84 0.168 -0.0333 -1.84 -1.8957 -0.9369 3025497 ChemDiv3_005330 FC(F)(F)c1nc2c(=O)oc3ccccc3c2n1c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C07 compound treatment 0.19 -0.0162 -0.47 0.189 -0.0123 -0.68 -0.8092 -0.9831 3118237 ChemDiv3_005331 O=C1N(CCCn2c(=O)oc3ccccc23)C(=O)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C08 compound treatment 0.218 0.0118 0.34 0.194 -0.00727 -0.4 -0.0429 -0.0814 3025498 ChemDiv3_005332 COC(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C09 compound treatment 0.197 -0.00916 -0.26 0.197 -0.00427 -0.24 -0.3535 -0.9985 3118238 ChemDiv3_005333 Cn1nc(SCC(=O)n2c3CCCCc3c4ccccc24)sc1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C10 compound treatment 0.36 0.154 4.43 0.333 0.132 7.29 8.2894 0.9716 3118239 ChemDiv3_005334 CC1=CN2C(=NC(=O)/C(=C\c3cc(C)n(Cc4ccccc4)c3C)/C2=N)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C11 compound treatment 0.19 -0.0162 -0.47 0.195 -0.00627 -0.35 -0.5745 -0.9895 3025499 ChemDiv3_005335 OC(=O)CCN1C(=O)SC(CC(=O)Nc2nccs2)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C12 compound treatment 0.201 -0.00516 -0.15 0.194 -0.00727 -0.4 -0.3894 -0.9084 3118240 ChemDiv3_005336 COc1cccc(c1)N2C(CC=C)c3cccc(C(=O)O)c3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C13 compound treatment 0.188 -0.0182 -0.52 0.184 -0.0173 -0.96 -1.0456 -0.9599 1674657 ChemDiv3_005337 CC1(C)Cc2c(C#N)c(NCC3CCCO3)nc(c4ccccc4)c2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C14 compound treatment 0.184 -0.0222 -0.64 0.187 -0.0143 -0.79 -1.0097 -0.9945 3025500 ChemDiv3_005338 CCOC(=O)c1sc2ncn3c(nnc3c2c1C)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C15 compound treatment 0.178 -0.0282 -0.81 0.186 -0.0153 -0.84 -1.1711 -0.9998 3118241 ChemDiv3_005339 Cc1cc(Oc2ccccc2)nc(Oc3ccc(OCCOc4ccc(Br)cc4)nn3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C16 compound treatment 0.182 -0.0242 -0.7 0.188 -0.0133 -0.73 -1.0114 -0.9997 3025501 ChemDiv3_005340 COc1ccc(cc1)C(=O)N2CCCC(C2)C(=O)N3CCCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C17 compound treatment 0.183 -0.0232 -0.67 0.187 -0.0143 -0.79 -1.0301 -0.9965 3118242 ChemDiv3_005341 FC(F)(F)c1cccc(Cc2cn3cc(nc3s2)c4cc5ccccc5oc4=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C18 compound treatment 0.191 -0.0152 -0.44 0.182 -0.0193 -1.07 -1.0627 -0.9224 3025502 ChemDiv3_005342 O=C(C1CCCN(C1)S(=O)(=O)c2ccccc2)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C19 compound treatment 0.185 -0.0212 -0.61 0.181 -0.0203 -1.12 -1.2241 -0.959 3118243 ChemDiv3_005343 Cc1ccc(cc1)c2noc(CN3CCN(CC3)c4ccccc4F)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C20 compound treatment 0.22 0.0138 0.4 0.202 7.33E-4 0.04 0.3108 0.775 3025503 ChemDiv3_005344 Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C21 compound treatment 0.184 -0.0222 -0.64 0.188 -0.0133 -0.73 -0.9706 -0.9976 3118244 ChemDiv3_005345 OCCN1CCN(CC1)C(=O)NCC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C22 compound treatment 0.177 -0.0292 -0.84 0.173 -0.0283 -1.56 -1.7001 -0.9576 3118245 ChemDiv3_005346 CCn1/c(=N\c2ccc(C)cc2)/ccc3cc(C)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C23 mock treatment 0.188 -0.0182 -0.52 0.181 -0.0203 -1.12 -1.1629 -0.9398 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 C24 mock treatment 0.206 -1.56E-4 0.0 0.241 0.0397 2.2 1.5513 0.7057 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D01 compound treatment 0.224 0.0178 0.51 0.219 0.0177 0.98 1.0575 0.9546 3025504 ChemDiv3_005347 OC(=O)c1cccc(Nc2nc(Nc3ccccc3)nc(n2)N4CCCC4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D02 compound treatment 0.186 -0.0202 -0.58 0.19 -0.0113 -0.62 -0.8516 -0.9994 3118246 ChemDiv3_005348 CC(C)c1ccc(OCCCN2CCCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D03 compound treatment 0.2 -0.00616 -0.18 0.209 0.00773 0.43 0.1771 0.3823 1230490 ChemDiv3_005349 Cc1ccc2n3CCN(C=O)C4CCCc(c43)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D04 compound treatment 0.182 -0.0242 -0.7 0.198 -0.00327 -0.18 -0.6201 -0.8621 3118247 ChemDiv3_005350 CC1CN/C(=C/C(=O)/C=C/c2ccccc2)/C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D05 compound treatment 0.199 -0.00716 -0.21 0.217 0.0157 0.87 0.4697 0.525 1147135 ChemDiv3_005351 CC(C)(C)c1ccc2n3CCN(CCC#N)C4CCCc(c43)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D06 compound treatment 0.219 0.0128 0.37 0.21 0.00873 0.48 0.6034 0.9913 3025635 ChemDiv3_005352 CCc1c(C)sc(NC(=O)C2c3ccccc3Oc4ccccc24)c1C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D07 compound treatment 0.211 0.00484 0.14 0.206 0.00473 0.26 0.2839 0.9566 3118248 ChemDiv3_005353 CN(C(=O)C)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D08 compound treatment 0.187 -0.0192 -0.55 0.169 -0.0323 -1.79 -1.6528 -0.8845 3118249 ChemDiv3_005354 Cc1cc(Cl)ccc1OCCCC(=O)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D09 compound treatment 0.204 -0.00216 -0.06 0.199 -0.00227 -0.13 -0.1326 -0.9475 3025636 ChemDiv3_005355 OC(=O)COc1ccccc1C2Nc3ccccc3-c4nnc(SCC=C)nc4O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D10 compound treatment 0.193 -0.0132 -0.38 0.203 0.00173 0.1 -0.2003 -0.5121 3118250 ChemDiv3_005356 Cc1ccc(cc1C)c2cc(n3nc(cc3n2)C(=O)Nc4ccn(Cc5ccccc5)n4)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D11 compound treatment 0.193 -0.0132 -0.38 0.195 -0.00627 -0.35 -0.5133 -0.999 3025637 ChemDiv3_005357 Nc1c(sc(=S)n1CC=C)C(=O)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D12 compound treatment 0.2 -0.00616 -0.18 0.199 -0.00227 -0.13 -0.2141 -0.9856 3118251 ChemDiv3_005358 Cc1cc(C(=O)N2N=C(CC2(O)C(F)(F)F)C3CC3)c4ccccc4n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D13 compound treatment 0.249 0.0428 1.23 0.208 0.00673 0.37 1.1366 0.8812 3025638 ChemDiv3_005359 Oc1c(CC=C)cccc1/C=N/c2cccn3cc(nc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D14 compound treatment 0.183 -0.0232 -0.67 0.19 -0.0113 -0.62 -0.9127 -0.9994 1607969 ChemDiv3_005360 Cc1cc(NC(=O)C2CCCCC2C(=O)O)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D15 compound treatment 0.188 -0.0182 -0.52 0.193 -0.00827 -0.46 -0.6935 -0.9977 3118252 ChemDiv3_005361 Cc1cc(C)nc(SCc2cc(ccc2C)c3nn(C)c(=O)c4ccccc34)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D16 compound treatment 0.19 -0.0162 -0.47 0.187 -0.0143 -0.79 -0.8874 -0.9683 3025639 ChemDiv3_005362 Cc1cc(C)n(n1)C(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D17 compound treatment 0.176 -0.0302 -0.87 0.187 -0.0143 -0.79 -1.1728 -0.9988 3118253 ChemDiv3_005363 Clc1ccc(cc1)c2nn(CCC(=O)NCCN3CCOCC3)c(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D18 compound treatment 0.186 -0.0202 -0.58 0.191 -0.0103 -0.57 -0.8125 -0.9999 1244787 ChemDiv3_005364 Cc1cccc(N2CCN(CC2)C(=O)CCC(=O)O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D19 compound treatment 0.224 0.0178 0.51 0.21 0.00873 0.48 0.7053 0.9995 3118254 ChemDiv3_005365 CCCc1nnc(N/C=C\2/C=C(OC2=O)c3ccccc3)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D20 compound treatment 0.198 -0.00816 -0.24 0.195 -0.00627 -0.35 -0.4114 -0.9821 1550669 ChemDiv3_005366 O=C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4cc5ccccc5c(=O)o4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D21 compound treatment 0.184 -0.0222 -0.64 0.197 -0.00427 -0.24 -0.6185 -0.9084 3118255 ChemDiv3_005367 CCCC1(CNCC2(C)CNC1)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D22 compound treatment 0.217 0.0108 0.31 0.182 -0.0193 -1.07 -0.5328 -0.4796 1138350 ChemDiv3_005368 O=C(Nc1nnn[nH]1)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D23 mock treatment 0.188 -0.0182 -0.52 0.197 -0.00427 -0.24 -0.537 -0.9353 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 D24 mock treatment 0.195 -0.0112 -0.32 0.212 0.0107 0.59 0.1926 0.2851 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E01 compound treatment 0.213 0.00684 0.2 0.237 0.0357 1.98 1.5375 0.7738 3118256 ChemDiv3_005369 Clc1ccc(cc1)c2csc3nnc(SCCC(=O)NCCc4ccccc4)n23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E02 compound treatment 0.226 0.0198 0.57 0.232 0.0307 1.7 1.6068 0.8956 3118257 ChemDiv3_005370 Fc1ccc(cc1)n2c(n[nH]c2=S)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E03 compound treatment 0.188 -0.0182 -0.52 0.184 -0.0173 -0.96 -1.0456 -0.9599 1863813 ChemDiv3_005371 COc1cccc(CNC(C)C2(CC3CC4CC(C3)C2)C4)c1OCc5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E04 compound treatment 0.208 0.00184 0.05 0.197 -0.00427 -0.24 -0.1294 -0.5346 3118258 ChemDiv3_005372 CC(C)Cn1c(SCc2ccccc2)nnc1c3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E05 compound treatment 0.179 -0.0272 -0.78 0.191 -0.0103 -0.57 -0.9551 -0.9876 1732699 ChemDiv3_005373 CC(C)C(=O)Nc1cccc(c1)c2cn3c(C)cccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E06 compound treatment 0.198 -0.00816 -0.24 0.197 -0.00427 -0.24 -0.3332 -1.0 3025640 ChemDiv3_005374 CC1(C)Cc2c(c3ccccc3n2c4ccccc4)C(C)(C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E07 compound treatment 0.214 0.00784 0.23 0.202 7.33E-4 0.04 0.1886 0.8209 3118259 ChemDiv3_005375 COC(=O)/C(=C/c1ccc2OCOc2c1)/NC(=O)c3ccc(cc3)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E08 compound treatment 0.252 0.0458 1.32 0.237 0.0357 1.98 2.3324 0.9808 3118260 ChemDiv3_005376 C=CCNC(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E09 compound treatment 0.196 -0.0102 -0.29 0.194 -0.00727 -0.4 -0.4913 -0.9878 3025641 ChemDiv3_005377 NC(=O)C1CCN(CC1)C(=O)CSc2ncccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E10 compound treatment 0.258 0.0518 1.49 0.248 0.0467 2.59 2.885 0.966 3118393 ChemDiv3_005378 CCOc1cc(/C=C/2\C(=N)N3C(=CSC3=NC2=O)C)ccc1OCc4ccc5OCOc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E11 compound treatment 0.199 -0.00716 -0.21 0.221 0.0197 1.09 0.6262 0.5636 3025677 ChemDiv3_005379 O=C1CSC(=N1)Nc2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E12 compound treatment 0.21 0.00384 0.11 0.195 -0.00627 -0.35 -0.1668 -0.4583 1523673 ChemDiv3_005380 CN1C(CC=C(C)C1c2ccccc2)c3cnc(c(C)c3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E13 compound treatment 0.225 0.0188 0.54 0.206 0.00473 0.26 0.5692 0.9441 3025678 ChemDiv3_005381 CCc1nc2sc3c(NCCc4ccccc4)ncnc3c2c5CCCCc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E14 compound treatment 0.109 -0.0972 -2.8 0.111 -0.0903 -4.99 -5.5117 -0.9626 3118394 ChemDiv3_005382 COc1ccc(cc1)c2c/c(=N\CCc3ccccc3)/c4cc(C)ccc4o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E15 compound treatment 0.2 -0.00616 -0.18 0.2 -0.00127 -0.07 -0.175 -0.9174 1875998 ChemDiv3_005383 Cc1cc(Oc2ccc(=O)n(C)n2)nc(Oc3ccc(=O)n(C)n3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E16 compound treatment 0.199 -0.00716 -0.21 0.21 0.00873 0.48 0.1958 0.3727 3025679 ChemDiv3_005384 Clc1cccc(CN2CCCC(C2)C(=O)N3CCCCCC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E17 compound treatment 0.197 -0.00916 -0.26 0.204 0.00273 0.15 -0.0797 -0.2619 3118395 ChemDiv3_005385 Clc1ccccc1Cc2cn3cc(nc3s2)c4cc5ccccc5oc4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E18 compound treatment 0.183 -0.0232 -0.67 0.192 -0.00927 -0.51 -0.8345 -0.9915 3118396 ChemDiv3_005386 CCn1c2ccccc2c3cc(CN4CCC(CC4)N5CCCCC5)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E19 compound treatment 0.193 -0.0132 -0.38 0.199 -0.00227 -0.13 -0.3568 -0.8934 3025680 ChemDiv3_005387 O=C(NCN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E20 compound treatment 0.212 0.00584 0.17 0.212 0.0107 0.59 0.539 0.8732 3118397 ChemDiv3_005388 O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc3ccc4CCc5cccc3c54 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E21 compound treatment 0.186 -0.0202 -0.58 0.188 -0.0133 -0.73 -0.9298 -0.9933 3025681 ChemDiv3_005389 CN(C)S(=O)(=O)c1ccc(cc1)C(=O)NCCC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E22 compound treatment 0.217 0.0108 0.31 0.205 0.00373 0.21 0.3671 0.9798 3118398 ChemDiv3_005390 Cn1/c(=N/c2ccccc2C(=O)O)/sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E23 mock treatment 0.192 -0.0142 -0.41 0.192 -0.00927 -0.51 -0.6511 -0.9936 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 E24 mock treatment 0.204 -0.00216 -0.06 0.203 0.00173 0.1 0.0239 0.2089 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F01 compound treatment 0.2 -0.00616 -0.18 0.207 0.00573 0.32 0.0988 0.2719 3118399 ChemDiv3_005391 O=C(NCCN1C(=O)C2C3CC(C=C3)C2C1=O)NCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F02 compound treatment 0.189 -0.0172 -0.49 0.182 -0.0193 -1.07 -1.1034 -0.939 1301199 ChemDiv3_005392 OC(=O)c1ccc(NC(CC(=O)c2ccc(Cl)cc2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F03 compound treatment 0.225 0.0188 0.54 0.201 -2.67E-4 -0.01 0.3736 0.6876 1472870 ChemDiv3_005393 CC(C)c1ccc2[nH]c3C(=O)CCCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F04 compound treatment 0.207 8.44E-4 0.02 0.208 0.00673 0.37 0.2806 0.7517 3118400 ChemDiv3_005394 COC(=O)C1=C(C(c2ccc(cc2)C(=O)OC)n3nnnc3N1)C(=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F05 compound treatment 0.214 0.00784 0.23 0.195 -0.00627 -0.35 -0.0853 -0.2061 1302281 ChemDiv3_005395 Cc1ccc(NC(=S)N2CCn3c4C2CCc4c(=O)c5cc(C)ccc35)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F06 compound treatment 0.195 -0.0112 -0.32 0.197 -0.00427 -0.24 -0.3943 -0.9885 3118401 ChemDiv3_005396 COc1ccccc1N2CCN(CC2)C(=O)C3C(C4OC3C=C4)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F07 compound treatment 0.207 8.44E-4 0.02 0.2 -0.00127 -0.07 -0.0324 -0.4362 3025682 ChemDiv3_005397 C/C(=C\C(=O)Nc1ccccc1)/N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F08 compound treatment 0.233 0.0268 0.77 0.225 0.0237 1.31 1.4756 0.9682 1123206 ChemDiv3_005398 O=C(CCC1CCCCC1)Nc2ccc(cc2)S(=O)(=O)Nc3ncccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F09 compound treatment 0.201 -0.00516 -0.15 0.212 0.0107 0.59 0.3148 0.5143 1399432 ChemDiv3_005399 Cc1cccc(OCC(=O)N2CCCc3ccccc23)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F10 compound treatment 0.204 -0.00216 -0.06 0.202 7.33E-4 0.04 -0.0153 -0.2055 3118402 ChemDiv3_005400 Cc1ccc(cc1)n2c(S)nnc2c3nn(C)cc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F11 compound treatment 0.353 0.147 4.23 0.362 0.161 8.89 9.2813 0.9424 3118403 ChemDiv3_005401 COc1ccc(cc1)n2c(N)c(sc2=S)c3nc4ccccc4n3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F12 compound treatment 0.19 -0.0162 -0.47 0.195 -0.00627 -0.35 -0.5745 -0.9895 3025683 ChemDiv3_005402 COc1ccc(/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F13 compound treatment 0.238 0.0318 0.92 0.213 0.0117 0.65 1.1081 0.9856 3118404 ChemDiv3_005403 Oc1ccc2ccccc2c1/C=N/c3cccn4cc(nc34)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F14 compound treatment 0.187 -0.0192 -0.55 0.203 0.00173 0.1 -0.3226 -0.5757 1691290 ChemDiv3_005404 COc1cccc(c1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccc(C)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F15 compound treatment 0.202 -0.00416 -0.12 0.204 0.00273 0.15 0.0222 0.1152 3025684 ChemDiv3_005405 CCN(CC)C(=O)CCn1nc(c2ccc(C)cc2)c3ccccc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F16 compound treatment 0.191 -0.0152 -0.44 0.212 0.0107 0.59 0.111 0.1506 1623425 ChemDiv3_005406 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)nc(C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F17 compound treatment 0.176 -0.0302 -0.87 0.173 -0.0283 -1.56 -1.7205 -0.9616 3025685 ChemDiv3_005407 Clc1ccc(cc1)c2nn(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F18 compound treatment 0.209 0.00284 0.08 0.215 0.0137 0.76 0.5953 0.7789 1377550 ChemDiv3_005408 CCOC(=O)c1c(NC(=O)c2cc3ccccc3c(=O)o2)sc4CCCCCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F19 compound treatment 0.205 -0.00116 -0.03 0.192 -0.00927 -0.51 -0.3861 -0.7515 3025686 ChemDiv3_005409 CCOc1ccc(cc1)S(=O)(=O)/N=C(\N)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F20 compound treatment 0.21 0.00384 0.11 0.207 0.00573 0.32 0.3026 0.9007 1483573 ChemDiv3_005410 O=C(Nc1ccc2OCOc2c1)C3c4ccccc4Oc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F21 compound treatment 0.198 -0.00816 -0.24 0.182 -0.0193 -1.07 -0.92 -0.8428 3025687 ChemDiv3_005411 C(c1ccccc1)[n+]2cccc(c2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F22 compound treatment 0.172 -0.0342 -0.98 0.19 -0.0113 -0.62 -1.1369 -0.9757 3118405 ChemDiv3_005412 COc1ccc(CC(=O)Nc2ccc3c(cc(=O)oc3c2)C(F)(F)F)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F23 mock treatment 0.209 0.00284 0.08 0.188 -0.0133 -0.73 -0.4611 -0.6243 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 F24 mock treatment 0.207 8.44E-4 0.02 0.217 0.0157 0.87 0.6327 0.7266 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G01 compound treatment 0.208 0.00184 0.05 0.193 -0.00827 -0.46 -0.2858 -0.6208 1863502 ChemDiv3_005413 CCOc1cc(CNc2ccc(cc2)N3CCOCC3)ccc1OCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G02 compound treatment 0.193 -0.0132 -0.38 0.208 0.00673 0.37 -0.0047 -0.0088 3025688 ChemDiv3_005414 COc1ccccc1n2c(n[nH]c2=S)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G03 compound treatment 0.194 -0.0122 -0.35 0.207 0.00573 0.32 -0.0234 -0.0496 1863847 ChemDiv3_005415 CCOc1cc(CNc2ccc(NC(=O)CC)cc2)ccc1OCc3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G04 compound treatment 0.205 -0.00116 -0.03 0.192 -0.00927 -0.51 -0.3861 -0.7515 3025689 ChemDiv3_005416 COc1ccc(cc1)C2(CNC(=S)Nc3ccccc3)CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G05 compound treatment 0.166 -0.0402 -1.16 0.169 -0.0323 -1.79 -2.0808 -0.978 1476189 ChemDiv3_005417 CCOc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)c3cn4cccc(C)c4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G06 compound treatment 0.213 0.00684 0.2 0.209 0.00773 0.43 0.442 0.9382 3025690 ChemDiv3_005418 CC(C)CCn1c(=O)n(CC(C)C)c2[nH]c(S)nc2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G07 compound treatment 0.196 -0.0102 -0.29 0.203 0.00173 0.1 -0.1392 -0.4518 3118406 ChemDiv3_005419 CNC(=O)/C(=C\c1ccc2OCOc2c1)/NC(=O)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G08 compound treatment 0.297 0.0908 2.62 0.279 0.0777 4.3 4.8927 0.9717 1861617 ChemDiv3_005420 O=C(Nc1ccccc1N2CCCC2)c3cccc(OCc4ccccc4)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G09 compound treatment 0.186 -0.0202 -0.58 0.189 -0.0123 -0.68 -0.8907 -0.997 3118407 ChemDiv3_005421 Cn1c(=O)n(C)c2ncn(CC/N=C/3\CCCN3)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G10 compound treatment 0.175 -0.0312 -0.9 0.177 -0.0243 -1.34 -1.5844 -0.9809 3025733 ChemDiv3_005422 CCN(CC)Cn1nc2-c3ccccc3-c4cccc(c1=O)c42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G11 compound treatment 0.203 -0.00316 -0.09 0.208 0.00673 0.37 0.1991 0.5192 3118408 ChemDiv3_005423 FC(F)(F)c1cccc(NC(=O)CC2SC(=O)NC2=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G12 compound treatment 0.186 -0.0202 -0.58 0.203 0.00173 0.1 -0.343 -0.5825 1400276 ChemDiv3_005424 COC(=O)CN(c1cccc2ccccc12)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G13 compound treatment 0.208 0.00184 0.05 0.195 -0.00627 -0.35 -0.2076 -0.5918 1177986 ChemDiv3_005425 CCCC(=O)N1CCN(CC1)c2nc(Cc3ccccc3)c4COC(C)(C)Cc4c2C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G14 compound treatment 0.148 -0.0582 -1.68 0.08 -0.121 -6.71 -5.9297 -0.8574 3118530 ChemDiv3_005426 COc1ccc(cc1)c2c/c(=N/c3ccc(O)cc3)/c4cc(C)ccc4o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G15 compound treatment 0.196 -0.0102 -0.29 0.196 -0.00527 -0.29 -0.413 -1.0 3025734 ChemDiv3_005427 COc1cc(C)nc(SCC(=O)N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G16 compound treatment 0.193 -0.0132 -0.38 0.204 0.00273 0.15 -0.1612 -0.3948 3118531 ChemDiv3_005428 COc1ccc(CCN(C)C(=O)C2CCCN(Cc3ccc(OC)c(OC)c3)C2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G17 compound treatment 0.197 -0.00916 -0.26 0.198 -0.00327 -0.18 -0.3144 -0.983 3118532 ChemDiv3_005429 Cc1ccc2n(CC(O)CN3C(=O)CNC3=O)c4C(=O)CCCc4c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G18 compound treatment 0.195 -0.0112 -0.32 0.199 -0.00227 -0.13 -0.3161 -0.9157 1912397 ChemDiv3_005430 CCOC(=O)/C=C(\C)/Sc1cc(=O)oc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G19 compound treatment 0.206 -1.56E-4 0.0 0.186 -0.0153 -0.84 -0.6005 -0.7109 3025735 ChemDiv3_005431 CC(NC(=O)Nc1ccccn1)N2C(=O)C3C4CC(C=C4)C3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G20 compound treatment 0.225 0.0188 0.54 0.227 0.0257 1.42 1.3908 0.9127 3118533 ChemDiv3_005432 O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc3nc(cs3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G21 compound treatment 0.275 0.0688 1.98 0.243 0.0417 2.31 3.0359 0.9971 3025736 ChemDiv3_005433 Clc1ccc(OCC(=O)NCCC2(CC3CC4CC(C3)C2)C4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G22 compound treatment 0.187 -0.0192 -0.55 0.202 7.33E-4 0.04 -0.3617 -0.6534 3118534 ChemDiv3_005434 CCOc1ccc(/N=c\2/ccc3ccccc3n2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G23 mock treatment 0.19 -0.0162 -0.47 0.186 -0.0153 -0.84 -0.9266 -0.9606 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 G24 mock treatment 0.196 -0.0102 -0.29 0.193 -0.00827 -0.46 -0.5304 -0.9767 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H01 compound treatment 0.203 -0.00316 -0.09 0.203 0.00173 0.1 0.0035 0.0264 3118535 ChemDiv3_005435 O=C(NCCN1C(=O)C2C3CC(C=C3)C2C1=O)N4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H02 compound treatment 0.237 0.0308 0.89 0.26 0.0587 3.25 2.9265 0.8686 3025737 ChemDiv3_005436 Clc1ccc(cc1)C2C3=C(CCCC3=O)Nc4ccc5ccccc5c24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H03 compound treatment 0.065 -0.141 -4.07 0.065 -0.136 -7.54 -8.2082 -0.9581 1915152 ChemDiv3_005437 ON(C(=O)Nc1ccccc1)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H04 compound treatment 0.197 -0.00916 -0.26 0.197 -0.00427 -0.24 -0.3535 -0.9985 1394020 ChemDiv3_005438 CCOC(=O)c1c(C)nsc1Nc2cc(C)ccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H05 compound treatment 0.282 0.0758 2.19 0.272 0.0707 3.91 4.3131 0.9622 1417285 ChemDiv3_005439 Cc1ccc2n(CCN(Cc3ccccc3)Cc4ccccc4)c5C(=O)CCCc5c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H06 compound treatment 0.233 0.0268 0.77 0.24 0.0387 2.14 2.0625 0.9052 3118536 ChemDiv3_005440 Clc1ccc(cc1)c2csc(NC(=O)C3c4ccccc4Oc5ccccc35)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H07 compound treatment 0.195 -0.0112 -0.32 0.214 0.0127 0.7 0.2708 0.3497 3025738 ChemDiv3_005441 CN(C(=O)c1ccccc1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H08 compound treatment 0.188 -0.0182 -0.52 0.184 -0.0173 -0.96 -1.0456 -0.9599 1234713 ChemDiv3_005442 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccncc3)cc2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H09 compound treatment 0.196 -0.0102 -0.29 0.189 -0.0123 -0.68 -0.6869 -0.9293 3025739 ChemDiv3_005443 Clc1ccccc1OCC(=O)N2CCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H10 compound treatment 0.187 -0.0192 -0.55 0.208 0.00673 0.37 -0.127 -0.1906 1454824 ChemDiv3_005444 Cc1ccc2nc3CCC(Cc3c(C(=O)O)c2c1)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H11 compound treatment 0.248 0.0418 1.21 0.238 0.0367 2.03 2.29 0.9689 3025740 ChemDiv3_005445 COc1ccccc1/C=C/C2N3C(=O)CCSC3=NC(=C2C(=O)OCC(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H12 compound treatment 0.248 0.0418 1.21 0.292 0.0907 5.02 4.4027 0.8527 3118537 ChemDiv3_005446 Fc1cccc(c1)C2=N/C(=C\C=C\c3ccccc3)/C(=O)N2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H13 compound treatment 0.199 -0.00716 -0.21 0.194 -0.00727 -0.4 -0.4302 -0.9519 1015846 ChemDiv3_005447 O=S(=O)(N1CCCN(CC1)S(=O)(=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H14 compound treatment 0.221 0.0148 0.43 0.202 7.33E-4 0.04 0.3312 0.7707 1377150 ChemDiv3_005448 O=C(Nc1ccccc1)c2cc3ccccc3c(=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H15 compound treatment 0.194 -0.0122 -0.35 0.193 -0.00827 -0.46 -0.5712 -0.9913 3118538 ChemDiv3_005449 Cc1ccc(cc1)c2nn(CCC(=O)Nc3cccc(c3)C(F)(F)F)c(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H16 compound treatment 0.189 -0.0172 -0.49 0.193 -0.00827 -0.46 -0.6731 -0.9992 1382411 ChemDiv3_005450 OC(=O)CCC(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H17 compound treatment 0.203 -0.00316 -0.09 0.192 -0.00927 -0.51 -0.4269 -0.8198 3118539 ChemDiv3_005451 CCCNC(=O)Cn1c(=O)n(C)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H18 compound treatment 0.207 8.44E-4 0.02 0.2 -0.00127 -0.07 -0.0324 -0.4362 1714411 ChemDiv3_005452 COc1ccc(CCNC(=O)c2cc3ccccc3c(=O)o2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H19 compound treatment 0.197 -0.00916 -0.26 0.189 -0.0123 -0.68 -0.6665 -0.9153 3118540 ChemDiv3_005453 CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H20 compound treatment 0.196 -0.0102 -0.29 0.181 -0.0203 -1.12 -0.9999 -0.8628 1880109 ChemDiv3_005454 CC1CN(C(C)CN1C(=O)C2CCCCC2)C(=O)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H21 compound treatment 0.167 -0.0392 -1.13 0.16 -0.0413 -2.28 -2.4125 -0.9472 3025782 ChemDiv3_005455 COc1ccc(CCNC(=O)CC(c2ccccc2)c3cccc(C)c3O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H22 compound treatment 0.219 0.0128 0.37 0.21 0.00873 0.48 0.6034 0.9913 3025741 ChemDiv3_005456 FC(F)(F)C(=O)N1C(C2=C(CC(CC2=O)c3ccco3)Nc4ccccc14)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H23 mock treatment 0.193 -0.0132 -0.38 0.197 -0.00427 -0.24 -0.4351 -0.974 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 H24 mock treatment 0.201 -0.00516 -0.15 0.188 -0.0133 -0.73 -0.6241 -0.8334 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I01 compound treatment 0.206 -1.56E-4 0.0 0.201 -2.67E-4 -0.01 -0.0136 -0.8827 3118541 ChemDiv3_005457 Cc1ccc(CNc2ccc(N3CCOCC3)c(Cl)c2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I02 compound treatment 0.205 -0.00116 -0.03 0.207 0.00573 0.32 0.2007 0.6294 3118542 ChemDiv3_005458 COCCn1c(n[nH]c1=S)c2ccc(cc2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I03 compound treatment 0.174 -0.0322 -0.93 0.178 -0.0233 -1.29 -1.5657 -0.987 1863874 ChemDiv3_005459 Cn1nnc(NCc2cc(Br)ccc2OCc3ccccc3F)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I04 compound treatment 0.19 -0.0162 -0.47 0.187 -0.0143 -0.79 -0.8874 -0.9683 1566392 ChemDiv3_005460 CCOC(=O)c1ccc(Nc2cc(C)nc(C)c2C(=O)OCC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I05 compound treatment 0.138 -0.0682 -1.96 0.152 -0.0493 -2.73 -3.3166 -0.9871 1351464 ChemDiv3_005461 Cc1cccn2cc(nc12)c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I06 compound treatment 0.243 0.0368 1.06 0.237 0.0357 1.98 2.1489 0.9575 3118543 ChemDiv3_005462 CCOc1ccc(Br)cc1C2C(=C(N)Oc3cc(ccc23)N(C)C)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I07 compound treatment 0.194 -0.0122 -0.35 0.212 0.0107 0.59 0.1722 0.2497 1132528 ChemDiv3_005463 OC(=O)c1ccccc1NC(=O)c2ccc(CN3CCOCC3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I08 compound treatment 0.205 -0.00116 -0.03 0.196 -0.00527 -0.29 -0.2296 -0.7829 3025742 ChemDiv3_005464 CC(=O)N1N=C(CC1c2cccs2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I09 compound treatment 0.192 -0.0142 -0.41 0.18 -0.0213 -1.18 -1.1206 -0.8997 3118544 ChemDiv3_005465 C(Cn1c2ccccc2c3nc4ccccc4nc13)N5CCOCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I10 compound treatment 0.168 -0.0382 -1.1 0.171 -0.0303 -1.67 -1.9618 -0.9792 3025743 ChemDiv3_005466 CN1C(c2ccccc2)n3c(nc4ccccc34)-c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I11 compound treatment 0.195 -0.0112 -0.32 0.194 -0.00727 -0.4 -0.5117 -0.9939 1431675 ChemDiv3_005467 Clc1ccccc1C2N(Cc3ccccc3)CCN2Cc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I12 compound treatment 0.189 -0.0172 -0.49 0.204 0.00273 0.15 -0.2427 -0.4694 3118545 ChemDiv3_005468 Brc1c(cnn(c2ccccc2)c1=O)N3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I13 compound treatment 0.195 -0.0112 -0.32 0.2 -0.00127 -0.07 -0.2769 -0.8415 3025783 ChemDiv3_005469 CCc1nc(Cl)c(C#N)c2CCCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I14 compound treatment 0.213 0.00684 0.2 0.217 0.0157 0.87 0.755 0.8459 1304796 ChemDiv3_005470 Cc1ccc(SC2=C(N3CCOCC3)C(=O)N(C2=O)c4cc(C)cc(C)c4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I15 compound treatment 0.189 -0.0172 -0.49 0.194 -0.00727 -0.4 -0.634 -0.9947 3118546 ChemDiv3_005471 COc1ccc(/C=C(/NC(=O)c2ccco2)\C(=O)N3CCCC3=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I16 compound treatment 0.19 -0.0162 -0.47 0.201 -2.67E-4 -0.01 -0.3397 -0.7291 3025784 ChemDiv3_005472 Fc1ccccc1CN2CCCC(C2)C(=O)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I17 compound treatment 0.288 0.0818 2.36 0.275 0.0737 4.08 4.5528 0.9661 3118547 ChemDiv3_005473 COc1ccc(cc1)C2NN=C3C2CCc4c3[nH]c5ccc(C)cc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I18 compound treatment 0.243 0.0368 1.06 0.224 0.0227 1.26 1.6403 0.9965 1436055 ChemDiv3_005474 Oc1c(Sc2ccccc2)c(=O)oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I19 compound treatment 0.185 -0.0212 -0.61 0.203 0.00173 0.1 -0.3634 -0.5887 1124479 ChemDiv3_005475 Cc1ccc(cc1)S(=O)(=O)N2CC3CCC2C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I20 compound treatment 0.107 -0.0992 -2.86 0.115 -0.0863 -4.77 -5.396 -0.9699 3118548 ChemDiv3_005476 COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c4ccccc4O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I21 compound treatment 0.255 0.0488 1.41 0.246 0.0447 2.48 2.7456 0.9642 3025785 ChemDiv3_005477 CC(C)c1ccc(C)cc1OCC(=O)NCCC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I22 compound treatment 0.255 0.0488 1.41 0.245 0.0437 2.42 2.7065 0.9668 3118549 ChemDiv3_005478 Cn1/c(=N/c2ccccc2C(=O)O)/ccc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I23 mock treatment 0.19 -0.0162 -0.47 0.19 -0.0113 -0.62 -0.7701 -0.9897 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 I24 mock treatment 0.215 0.00884 0.25 0.202 7.33E-4 0.04 0.2089 0.8095 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J01 compound treatment 0.196 -0.0102 -0.29 0.213 0.0117 0.65 0.2521 0.3539 3118550 ChemDiv3_005479 O=C(NCCN1C(=O)C2C3CC(C=C3)C2C1=O)Nc4cccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J02 compound treatment 0.189 -0.0172 -0.49 0.206 0.00473 0.26 -0.1645 -0.2939 1252670 ChemDiv3_005480 CCOc1ccc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J03 compound treatment 0.21 0.00384 0.11 0.197 -0.00427 -0.24 -0.0886 -0.3397 1661781 ChemDiv3_005481 CCc1ccc(cc1)C(=O)c2cncc(Br)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J04 compound treatment 0.209 0.00284 0.08 0.212 0.0107 0.59 0.4779 0.7971 1297371 ChemDiv3_005482 OC(=O)c1sc2ccccc2c1Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J05 compound treatment 0.189 -0.0172 -0.49 0.187 -0.0143 -0.79 -0.9078 -0.9746 817062 ChemDiv3_005483 OC(=O)Cc1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J06 compound treatment 0.195 -0.0112 -0.32 0.205 0.00373 0.21 -0.0813 -0.2127 3118675 ChemDiv3_005484 OC(=O)C1C(C2OC1C=C2)C(=O)Nc3nc(cs3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J07 compound treatment 0.198 -0.00816 -0.24 0.193 -0.00827 -0.46 -0.4897 -0.9521 1661374 ChemDiv3_005485 CN(C)C1(CCCCC1)c2nnnn2CCOC(=O)Nc3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J08 compound treatment 0.21 0.00384 0.11 0.204 0.00273 0.15 0.1853 0.9883 1119745 ChemDiv3_005486 CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc3CCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J09 compound treatment 0.189 -0.0172 -0.49 0.183 -0.0183 -1.01 -1.0643 -0.9459 3025786 ChemDiv3_005487 Clc1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J10 compound treatment 0.191 -0.0152 -0.44 0.195 -0.00627 -0.35 -0.5541 -0.9935 3118676 ChemDiv3_005488 CCOc1ccc(cc1)n2c(S)nnc2c3nn(C)cc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J11 compound treatment 0.191 -0.0152 -0.44 0.196 -0.00527 -0.29 -0.5149 -0.9806 3118677 ChemDiv3_005489 CN(C)c1ccc(cc1)C2Nc3sc4CCCCc4c3C(=O)N2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J12 compound treatment 0.194 -0.0122 -0.35 0.192 -0.00927 -0.51 -0.6103 -0.9828 1628099 ChemDiv3_005490 O=C(Nc1ccc2OCOc2c1)c3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J13 compound treatment 0.183 -0.0232 -0.67 0.191 -0.0103 -0.57 -0.8736 -0.9968 3118678 ChemDiv3_005491 CCOC(=O)C1=C(C)N(C)C2(C)CC1c3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J14 compound treatment 0.192 -0.0142 -0.41 0.195 -0.00627 -0.35 -0.5337 -0.9967 1258498 ChemDiv3_005492 CN(C)c1ccc(NC(=O)c2ccoc2C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J15 compound treatment 0.197 -0.00916 -0.26 0.184 -0.0173 -0.96 -0.8622 -0.8699 3118679 ChemDiv3_005493 COC(=O)CCn1nc(c2ccc(C)cc2)c3ccccc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J16 compound treatment 0.191 -0.0152 -0.44 0.199 -0.00227 -0.13 -0.3976 -0.8748 1151532 ChemDiv3_005494 COc1ccc(CC(=O)N2CCc3ccccc3C2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J17 compound treatment 0.195 -0.0112 -0.32 0.188 -0.0133 -0.73 -0.7464 -0.9314 3118680 ChemDiv3_005495 OC(=O)c1ccc(cc1)S(=O)(=O)N(CC2CCCO2)Cc3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J18 compound treatment 0.187 -0.0192 -0.55 0.182 -0.0193 -1.07 -1.1442 -0.9531 1879815 ChemDiv3_005496 CCOc1ccccc1C(=O)N2CC(C)N(CC2C)C(=O)c3ccccc3OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J19 compound treatment 0.197 -0.00916 -0.26 0.185 -0.0163 -0.9 -0.823 -0.8775 3025787 ChemDiv3_005497 Cc1ccccc1S(=O)(=O)/N=C(\N)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J20 compound treatment 0.191 -0.0152 -0.44 0.186 -0.0153 -0.84 -0.9062 -0.9529 3118681 ChemDiv3_005498 OC(=O)C1CC=CCC1C(=O)N2CCN(C/C=C/c3ccccc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J21 compound treatment 0.134 -0.0722 -2.08 0.125 -0.0763 -4.22 -4.4544 -0.9469 3025788 ChemDiv3_005499 COc1ccc(CCNC(=O)CC(c2ccccc2)c3cc(Br)ccc3O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J22 compound treatment 0.189 -0.0172 -0.49 0.184 -0.0173 -0.96 -1.0252 -0.953 1480862 ChemDiv3_005500 O=C(CCc1ccccc1)N2CCCN(CC2)C(=O)CCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J23 mock treatment 0.187 -0.0192 -0.55 0.188 -0.0133 -0.73 -0.9095 -0.9901 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 J24 mock treatment 0.204 -0.00216 -0.06 0.194 -0.00727 -0.4 -0.3282 -0.8068 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K01 compound treatment 0.206 -1.56E-4 0.0 0.22 0.0187 1.04 0.7297 0.704 1863608 ChemDiv3_005501 C(Nn1cnnc1)c2cccc(OCc3ccccc3)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K02 compound treatment 0.205 -0.00116 -0.03 0.218 0.0167 0.93 0.6311 0.6812 3118682 ChemDiv3_005502 CC(C)Cn1c(n[nH]c1=S)c2ccncc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K03 compound treatment 0.188 -0.0182 -0.52 0.192 -0.00927 -0.51 -0.7326 -0.9999 3118683 ChemDiv3_005503 COc1cccc(CC2CC(=O)N(C2=O)c3ccc4c(C)cc(=O)oc4c3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K04 compound treatment 0.198 -0.00816 -0.24 0.209 0.00773 0.43 0.1363 0.2792 1788155 ChemDiv3_005504 O=C(OCc1ccccc1)N2CN(Cc3ccccc3)Cc4c2oc5ccccc5c4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K05 compound treatment 0.136 -0.0702 -2.02 0.137 -0.0643 -3.56 -3.9442 -0.9642 1500365 ChemDiv3_005505 Cc1ccccc1C(=O)Nc2cccc(c2)c3cn4ccccc4n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K06 compound treatment 0.229 0.0228 0.66 0.202 7.33E-4 0.04 0.4943 0.7493 3025789 ChemDiv3_005506 CCc1ccc(cc1)C2C(=C(N)Oc3cc4OCOc4cc23)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K07 compound treatment 0.181 -0.0252 -0.73 0.196 -0.00527 -0.29 -0.7188 -0.9198 1203882 ChemDiv3_005507 O=C(N1CCCCCC1)c2ccc(CN3CCc4ccccc4C3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K08 compound treatment 0.209 0.00284 0.08 0.22 0.0187 1.04 0.7909 0.7606 3118684 ChemDiv3_005508 CC(=O)N1N=C(CC1c2cc3cc4OCOc4cc3nc2Cl)c5ccc(C)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K09 compound treatment 0.131 -0.0752 -2.17 0.135 -0.0663 -3.67 -4.1243 -0.9685 3025791 ChemDiv3_005509 CC(Cc1ccccc1)NC(=O)CC(c2ccccc2)c3cc(Br)ccc3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K10 compound treatment 0.21 0.00384 0.11 0.201 -2.67E-4 -0.01 0.0679 0.6076 1541015 ChemDiv3_005510 N1C(c2ccncc2)n3c(nc4ccccc34)-c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K11 compound treatment 0.223 0.0168 0.49 0.231 0.0297 1.65 1.5066 0.8783 3118685 ChemDiv3_005511 Cc1ccc(cc1)N(CC(=O)NC(c2ccccc2)c3ccccc3)S(=O)(=O)N4CCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K12 compound treatment 0.191 -0.0152 -0.44 0.208 0.00673 0.37 -0.0455 -0.0792 3118686 ChemDiv3_005512 CCC(C)OC(=O)COc1ccc2c(=O)c(c3ccc(OC)c(OC)c3)c(oc2c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K13 compound treatment 0.175 -0.0312 -0.9 0.196 -0.00527 -0.29 -0.841 -0.8908 1344366 ChemDiv3_005513 CCc1nc(N2CCCCC2)c(C#N)c3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K14 compound treatment 0.199 -0.00716 -0.21 0.209 0.00773 0.43 0.1567 0.3299 1538233 ChemDiv3_005514 CCc1ccccc1OCC(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K15 compound treatment 0.188 -0.0182 -0.52 0.188 -0.0133 -0.73 -0.8891 -0.9862 3118687 ChemDiv3_005515 CCc1ccc(cc1)C2=CC(=O)C=CC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K16 compound treatment 0.205 -0.00116 -0.03 0.214 0.0127 0.7 0.4746 0.6729 3118688 ChemDiv3_005516 O=C(C1CCCN(Cc2ccco2)C1)N3CCCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K17 compound treatment 0.268 0.0618 1.78 0.27 0.0687 3.8 3.9495 0.9404 3025829 ChemDiv3_005517 Cc1ccc2[nH]c3C4=NNC(C4CCc3c2c1)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K18 compound treatment 0.212 0.00584 0.17 0.189 -0.0123 -0.68 -0.3608 -0.516 3118689 ChemDiv3_005518 COC(=O)C1=C(N)OC2=C(C1c3ccc(OCc4ccccc4F)cc3)C(=O)CCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K19 compound treatment 0.192 -0.0142 -0.41 0.194 -0.00727 -0.4 -0.5728 -1.0 3025830 ChemDiv3_005519 Cc1ccc(cc1)S(=O)(=O)N2CC3CC2C=C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K20 compound treatment 0.192 -0.0142 -0.41 0.196 -0.00527 -0.29 -0.4946 -0.9864 3118690 ChemDiv3_005520 CC(C)CNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K21 compound treatment 0.195 -0.0112 -0.32 0.183 -0.0183 -1.01 -0.942 -0.8882 1184424 ChemDiv3_005521 O=C(NCCC1(CC2CC3CC(C2)C1)C3)C4CCCCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K22 compound treatment 0.204 -0.00216 -0.06 0.201 -2.67E-4 -0.01 -0.0544 -0.8513 3025831 ChemDiv3_005522 Cn1/c(=N\c2ccc(cc2)N3CCOCC3)/ccc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K23 mock treatment 0.186 -0.0202 -0.58 0.185 -0.0163 -0.9 -1.0472 -0.9776 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 K24 mock treatment 0.213 0.00684 0.2 0.214 0.0127 0.7 0.6377 0.8716 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L01 compound treatment 0.197 -0.00916 -0.26 0.213 0.0117 0.65 0.2724 0.3888 3118691 ChemDiv3_005523 O=C(Nc1nncs1)Nc2ccc(cc2)N3C(=O)C4C5CC(C=C5)C4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L02 compound treatment 0.204 -0.00216 -0.06 0.217 0.0157 0.87 0.5716 0.655 3025832 ChemDiv3_005524 COC(=O)C1CCN(CC1)C(=O)Cc2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L03 compound treatment 0.202 -0.00416 -0.12 0.203 0.00173 0.1 -0.0169 -0.1101 3118692 ChemDiv3_005525 CC1ON(C(=O)NC1=O)c2ccc(Br)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L04 compound treatment 0.254 0.0478 1.38 0.249 0.0477 2.64 2.8426 0.9541 3025833 ChemDiv3_005526 CCc1cccc(NC(=O)C2c3ccccc3Oc4ccccc24)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L05 compound treatment 0.175 -0.0312 -0.9 0.188 -0.0133 -0.73 -1.154 -0.995 3118693 ChemDiv3_005527 CC(C)COc1ccc2c(c1)c3CCCc4[n+](C)ccn2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L06 compound treatment 0.223 0.0168 0.49 0.222 0.0207 1.15 1.1545 0.9268 3118694 ChemDiv3_005528 CCN(CC)c1ccc(NC(=O)C2c3ccccc3Oc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L07 compound treatment 0.219 0.0128 0.37 0.227 0.0257 1.42 1.2686 0.8623 1478251 ChemDiv3_005529 CN(C)c1ccc(cc1)C(N2CCOCC2)c3nnnn3CCOC(=O)Nc4ccc(Cl)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L08 compound treatment 0.195 -0.0112 -0.32 0.184 -0.0173 -0.96 -0.9029 -0.8957 1142691 ChemDiv3_005530 CCOC(=O)c1cc(NC(=O)C2C(C3OC2C=C3)C(=O)O)cc(c1)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L09 compound treatment 0.207 8.44E-4 0.02 0.222 0.0207 1.15 0.8284 0.7219 3118834 ChemDiv3_005531 CC(C)(C)c1ccc(/C=C/C(=O)NCCCn2ccnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L10 compound treatment 0.185 -0.0212 -0.61 0.204 0.00273 0.15 -0.3242 -0.5161 3025834 ChemDiv3_005532 CCn1c(S)nnc1c2cc(C)n(C)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L11 compound treatment 0.209 0.00284 0.08 0.225 0.0237 1.31 0.9865 0.7498 3025835 ChemDiv3_005533 CC1(C)Cc2c(CO1)sc3nc(CCCc4ccccc4)n(N)c(=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L12 compound treatment 0.198 -0.00816 -0.24 0.206 0.00473 0.26 0.019 0.0539 3118835 ChemDiv3_005534 Cc1ccsc1C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L13 compound treatment 0.191 -0.0152 -0.44 0.188 -0.0133 -0.73 -0.8279 -0.9693 3118836 ChemDiv3_005535 COc1ccc(NC(=O)N2CCN(C/C=C/c3ccccc3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L14 compound treatment 0.193 -0.0132 -0.38 0.198 -0.00327 -0.18 -0.3959 -0.9426 1459940 ChemDiv3_005536 O=C(NCC1CCCO1)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L15 compound treatment 0.2 -0.00616 -0.18 0.192 -0.00927 -0.51 -0.488 -0.8995 3118837 ChemDiv3_005537 Cc1ccc(cc1)c2nn(CCC(=O)N3CCCC3)c(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L16 compound treatment 0.194 -0.0122 -0.35 0.2 -0.00127 -0.07 -0.2973 -0.8321 1569367 ChemDiv3_005538 OC(=O)C1CCCCC1C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L17 compound treatment 0.204 -0.00216 -0.06 0.201 -2.67E-4 -0.01 -0.0544 -0.8513 3025836 ChemDiv3_005539 Fc1ccccc1c2nc(no2)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L18 compound treatment 0.187 -0.0192 -0.55 0.188 -0.0133 -0.73 -0.9095 -0.9901 1310245 ChemDiv3_005540 OC(=O)C1C(C2CC1C=C2)C(=O)NCc3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L19 compound treatment 0.199 -0.00716 -0.21 0.2 -0.00127 -0.07 -0.1954 -0.897 3118838 ChemDiv3_005541 CC(C)(C)N/C(=N\S(=O)(=O)c1ccc(Br)cc1)/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L20 compound treatment 0.192 -0.0142 -0.41 0.201 -2.67E-4 -0.01 -0.2989 -0.7322 1202411 ChemDiv3_005542 COC(=O)CN(C(=O)c1cc2ccccc2oc1=O)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L21 compound treatment 0.209 0.00284 0.08 0.202 7.33E-4 0.04 0.0866 0.9474 3025837 ChemDiv3_005543 COc1ccc(cc1OC)C2(CCCC2)C(=O)NCc3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L22 compound treatment 0.195 -0.0112 -0.32 0.183 -0.0183 -1.01 -0.942 -0.8882 3118839 ChemDiv3_005544 OC(=O)C1C(C2CCC1O2)C(=O)N3CCN(C/C=C/c4ccccc4)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L23 mock treatment 0.199 -0.00716 -0.21 0.21 0.00873 0.48 0.1958 0.3727 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 L24 mock treatment 0.201 -0.00516 -0.15 0.202 7.33E-4 0.04 -0.0764 -0.4959 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M01 compound treatment 0.194 -0.0122 -0.35 0.22 0.0187 1.04 0.4852 0.4434 1863694 ChemDiv3_005545 CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M02 compound treatment 0.22 0.0138 0.4 0.202 7.33E-4 0.04 0.3108 0.775 1844088 ChemDiv3_005546 COc1ccccc1n2c(n[nH]c2=S)c3ccncc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M03 compound treatment 0.212 0.00584 0.17 0.256 0.0547 3.03 2.2605 0.7453 3118840 ChemDiv3_005547 CCOC(=O)C(C)N1C(=O)S/C(=C/c2ccc(o2)c3ccccc3C(=O)O)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M04 compound treatment 0.203 -0.00316 -0.09 0.212 0.0107 0.59 0.3556 0.5919 3025838 ChemDiv3_005548 CCOC(=O)Nc1oc2ccccc2c(=O)c1CN3CCOCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M05 compound treatment 0.202 -0.00416 -0.12 0.217 0.0157 0.87 0.5308 0.6041 3118841 ChemDiv3_005549 CN(C)c1oc(nc1S(=O)(=O)c2ccc(C)cc2)c3ccccc3Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M06 compound treatment 0.185 -0.0212 -0.61 0.212 0.0107 0.59 -0.0112 -0.0132 3118842 ChemDiv3_005550 CCN(CC)C(=O)c1ccc2NC(C3C4CCC(C4)C3c2c1)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M07 compound treatment 0.245 0.0388 1.12 0.246 0.0447 2.48 2.5418 0.9357 3025839 ChemDiv3_005551 CC1=Nc2ccccc2N=C(O)C1Sc3nc4ccccc4s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M08 compound treatment 0.235 0.0288 0.83 0.239 0.0377 2.09 2.0641 0.9185 1645771 ChemDiv3_005552 Cc1ccc2nc(cc(c3ccccc3)c2c1)c4ccncc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M09 compound treatment 0.162 -0.0442 -1.27 0.172 -0.0293 -1.62 -2.045 -0.9929 3118843 ChemDiv3_005553 CCCN(CCC)C(=O)CC(c1ccccc1)c2cc(Br)ccc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M10 compound treatment 0.159 -0.0472 -1.36 0.163 -0.0383 -2.12 -2.4582 -0.977 1210079 ChemDiv3_005554 N1C(c2ccco2)n3c(nc4ccccc34)-c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M11 compound treatment 0.188 -0.0182 -0.52 0.189 -0.0123 -0.68 -0.85 -0.9917 3118844 ChemDiv3_005555 COc1ccc(C)cc1Cn2c(nc3ccccc23)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M12 compound treatment 0.254 0.0478 1.38 0.266 0.0647 3.58 3.5077 0.914 3118845 ChemDiv3_005556 CCC(C)OC(=O)COc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M13 compound treatment 0.174 -0.0322 -0.93 0.194 -0.00727 -0.4 -0.9397 -0.9301 1459137 ChemDiv3_005557 CCc1nc(NCCN2CCOCC2)c(C#N)c3CCCCc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M14 compound treatment 0.197 -0.00916 -0.26 0.199 -0.00227 -0.13 -0.2753 -0.9422 3118846 ChemDiv3_005558 CCN(CC)C(=O)CSc1nc(O)c2c(C)cc(C)nc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M15 compound treatment 0.123 -0.0832 -2.4 0.139 -0.0623 -3.45 -4.1309 -0.9843 3025063 ChemDiv3_005559 CCc1ccc(cc1)c2cc(O)cc3sc(=O)oc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M16 compound treatment 0.186 -0.0202 -0.58 0.197 -0.00427 -0.24 -0.5777 -0.9213 3118847 ChemDiv3_005560 O=C(C1CCCN(CC2CC3CC2C=C3)C1)N4CCC(Cc5ccccc5)CC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M17 compound treatment 0.192 -0.0142 -0.41 0.199 -0.00227 -0.13 -0.3772 -0.8837 3025066 ChemDiv3_005561 Cc1ccc2n(CCC(=O)O)c3C(=O)CCCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M18 compound treatment 0.189 -0.0172 -0.49 0.207 0.00573 0.32 -0.1253 -0.2134 3025068 ChemDiv3_005562 Clc1ccc(CSc2ncccn2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M19 compound treatment 0.201 -0.00516 -0.15 0.194 -0.00727 -0.4 -0.3894 -0.9084 1194966 ChemDiv3_005563 O=C(NCc1ccccc1)N2CC3CC2C=C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M20 compound treatment 0.294 0.0878 2.53 0.283 0.0817 4.52 4.988 0.9624 3118848 ChemDiv3_005564 COc1ccccc1C2=NC(CN2c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M21 compound treatment 0.201 -0.00516 -0.15 0.201 -2.67E-4 -0.01 -0.1155 -0.7735 1272874 ChemDiv3_005565 O=C(CCC1CCCCC1)NCCC2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M22 compound treatment 0.208 0.00184 0.05 0.19 -0.0113 -0.62 -0.4032 -0.6445 3118849 ChemDiv3_005566 OC(=O)CC[n+]1ccc(cc1)c2cc[n+](CCC(=O)O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M23 mock treatment 0.189 -0.0172 -0.49 0.189 -0.0123 -0.68 -0.8296 -0.9879 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 M24 mock treatment 0.214 0.00784 0.23 0.213 0.0117 0.65 0.6189 0.9003 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N01 compound treatment 0.204 -0.00216 -0.06 0.236 0.0347 1.92 1.315 0.6839 3025074 ChemDiv3_005567 COC(=O)NCN1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N02 compound treatment 0.198 -0.00816 -0.24 0.197 -0.00427 -0.24 -0.3332 -1.0 3118850 ChemDiv3_005568 CC1(C)CC(=O)c2sc(NS(=O)(=O)C)nc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N03 compound treatment 0.222 0.0158 0.46 0.219 0.0177 0.98 1.0167 0.9394 1577663 ChemDiv3_005569 Clc1ccc(cc1Cl)N2OCC(=O)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N04 compound treatment 0.201 -0.00516 -0.15 0.204 0.00273 0.15 0.0019 0.0087 3118851 ChemDiv3_005570 Clc1ncccc1C(=O)N(Cc2ccccc2)Cc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N05 compound treatment 0.211 0.00484 0.14 0.215 0.0137 0.76 0.636 0.8232 3118852 ChemDiv3_005571 NNC(=O)c1ccc2[nH]c3/C(=N/N)/CCCc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N06 compound treatment 0.21 0.00384 0.11 0.243 0.0417 2.31 1.7111 0.7402 3025109 ChemDiv3_005572 Cc1cc(NC(=O)/C=C/c2ccc(F)cc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N07 compound treatment 0.244 0.0378 1.09 0.256 0.0547 3.03 2.9127 0.9049 1467529 ChemDiv3_005573 Cc1ccc(NC2(CCCCC2)c3nnnn3CCOC(=O)Nc4ccc(Cl)cc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N08 compound treatment 0.19 -0.0162 -0.47 0.208 0.00673 0.37 -0.0658 -0.1104 3025111 ChemDiv3_005574 Cn1ccc(/C=C/2\CCC/C(=C/c3ccn(C)n3)/C2=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N09 compound treatment 0.195 -0.0112 -0.32 0.226 0.0247 1.37 0.7403 0.5266 1875080 ChemDiv3_005575 Cc1cccn2c(=O)c3cc(C(=O)NCC4CCCO4)c(=N)n(C5CCCCC5)c3nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N10 compound treatment 0.233 0.0268 0.77 0.248 0.0467 2.59 2.3755 0.8801 1217360 ChemDiv3_005576 COc1ccc(cc1COc2ccccc2Cl)C(=O)NCc3cc4cc(Cl)ccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N11 compound treatment 0.209 0.00284 0.08 0.208 0.00673 0.37 0.3214 0.8425 3118853 ChemDiv3_005577 O=S(=O)(N1CCCCCC1)c2ccc3oc4ccc(cc4c3c2)S(=O)(=O)N5CCCCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N12 compound treatment 0.199 -0.00716 -0.21 0.201 -2.67E-4 -0.01 -0.1563 -0.7558 1327882 ChemDiv3_005578 Cc1nc(C(C(C#N)C#N)c2ccccc2F)c(O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N13 compound treatment 0.195 -0.0112 -0.32 0.209 0.00773 0.43 0.0752 0.1405 3118854 ChemDiv3_005579 CCCC(=O)N1CCC(=N1)c2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N14 compound treatment 0.187 -0.0192 -0.55 0.189 -0.0123 -0.68 -0.8703 -0.9948 1390843 ChemDiv3_005580 CC(C)CN(CC(C)C)C(=O)C1c2ccccc2Oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N15 compound treatment 0.19 -0.0162 -0.47 0.205 0.00373 0.21 -0.1832 -0.3596 3118980 ChemDiv3_005581 CNC(=O)COc1ccc(NC(=O)CCn2nc(c3ccc(Cl)cc3)c4ccccc4c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N16 compound treatment 0.183 -0.0232 -0.67 0.154 -0.0473 -2.62 -2.3212 -0.86 1879391 ChemDiv3_005582 Brc1cccc(c1)c2cc(C(=O)NCc3cccnc3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N17 compound treatment 0.205 -0.00116 -0.03 0.199 -0.00227 -0.13 -0.1122 -0.865 3118981 ChemDiv3_005583 COc1ccc(CC(=O)Nc2ccc(O)c(c2)c3nc4ccccc4o3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N18 compound treatment 0.203 -0.00316 -0.09 0.202 7.33E-4 0.04 -0.0356 -0.3578 1132559 ChemDiv3_005584 CC(C)OC(=O)c1c(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)sc4CCCCc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N19 compound treatment 0.129 -0.0772 -2.22 0.116 -0.0853 -4.72 -4.9085 -0.9411 3118982 ChemDiv3_005585 Oc1ccccc1c2nnc(SCc3ccccc3)n2c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N20 compound treatment 0.336 0.13 3.74 0.308 0.107 5.91 6.8221 0.9758 1923004 ChemDiv3_005586 CCOC(=O)c1ccc2n(Cc3ccccc3)c(C)c(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N21 compound treatment 0.203 -0.00316 -0.09 0.196 -0.00527 -0.29 -0.2704 -0.8857 3025118 ChemDiv3_005587 CCOc1ccc(NC(=O)C2(CCOCC2)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N22 compound treatment 0.192 -0.0142 -0.41 0.194 -0.00727 -0.4 -0.5728 -1.0 1121345 ChemDiv3_005588 O=C(N1CCN(CC1)c2ncccn2)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N23 mock treatment 0.209 0.00284 0.08 0.193 -0.00827 -0.46 -0.2655 -0.5713 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 N24 mock treatment 0.231 0.0248 0.72 0.2 -0.00127 -0.07 0.4568 0.6349 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O01 compound treatment 0.241 0.0348 1.0 0.233 0.0317 1.76 1.9517 0.9649 1863698 ChemDiv3_005589 CCOc1ccc(CNc2ccc(cc2)N3CCCC3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O02 compound treatment 0.172 -0.0342 -0.98 0.171 -0.0303 -1.67 -1.8803 -0.9679 1314044 ChemDiv3_005590 CCOC(=O)c1c(C)n(c2ccc(C)cc2)c3ccc(OCC(O)CN4CCN(C)CC4)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O03 compound treatment 0.301 0.0948 2.73 0.28 0.0787 4.36 5.0133 0.9748 3118983 ChemDiv3_005591 Oc1ccc(cc1)n2cccc2C=C3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O04 compound treatment 0.205 -0.00116 -0.03 0.207 0.00573 0.32 0.2007 0.6294 3025165 ChemDiv3_005592 Cn1c(nc2c(=O)oc3ccccc3c12)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O05 compound treatment 0.204 -0.00216 -0.06 0.204 0.00273 0.15 0.063 0.3853 1629009 ChemDiv3_005593 CCOC(=O)c1ccc(NC(=O)C2C3CC(C)(Oc4ccccc34)N(C)C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O06 compound treatment 0.191 -0.0152 -0.44 0.209 0.00773 0.43 -0.0063 -0.0104 3025167 ChemDiv3_005594 CNC(=O)CN1C(=O)c2ccccc2S1(=O)=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O07 compound treatment 0.19 -0.0162 -0.47 0.197 -0.00427 -0.24 -0.4962 -0.9504 3118984 ChemDiv3_005595 OCCN1CNC(=Nc2nc3ccccc3o2)NC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O08 compound treatment 0.232 0.0258 0.74 0.226 0.0247 1.37 1.4944 0.9591 3118985 ChemDiv3_005596 CCOC(=O)C1C(CC(=CC1=O)c2cccs2)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O09 compound treatment 0.196 -0.0102 -0.29 0.196 -0.00527 -0.29 -0.413 -1.0 3025170 ChemDiv3_005597 CCCN(CCC)C(=O)CC(c1ccccc1)c2cc(C)ccc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O10 compound treatment 0.224 0.0178 0.51 0.232 0.0307 1.7 1.5661 0.8815 3118986 ChemDiv3_005598 C1CC2C(O1)c3ccc4ccccc4c3NC2c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O11 compound treatment 0.197 -0.00916 -0.26 0.202 7.33E-4 0.04 -0.1579 -0.5914 1497180 ChemDiv3_005599 CCCCc1nc2sc3c(NCc4ccccc4)ncnc3c2c5CC(C)(C)OCc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O12 compound treatment 0.202 -0.00416 -0.12 0.208 0.00673 0.37 0.1787 0.4567 3025173 ChemDiv3_005600 CCC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O13 compound treatment 0.187 -0.0192 -0.55 0.212 0.0107 0.59 0.0295 0.0364 1391398 ChemDiv3_005601 CCc1nc(NCC(C)C)c(C#N)c2CCCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O14 compound treatment 0.2 -0.00616 -0.18 0.193 -0.00827 -0.46 -0.4489 -0.915 3025175 ChemDiv3_005602 Cc1cc(C)c2c(O)nc(SCC(=O)Nc3ccccc3)nc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O15 compound treatment 0.12 -0.0862 -2.48 0.116 -0.0853 -4.72 -5.0919 -0.9551 3118987 ChemDiv3_005603 Oc1cc(c2cc(ccc2Cl)C(F)(F)F)c3oc(=O)sc3c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O16 compound treatment 0.182 -0.0242 -0.7 0.196 -0.00527 -0.29 -0.6984 -0.9253 3118988 ChemDiv3_005604 COc1cc(CN2CCCC(C2)C(=O)N3CCCCCC3)ccc1OCc4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O17 compound treatment 0.264 0.0578 1.67 0.258 0.0567 3.14 3.3985 0.9562 3118989 ChemDiv3_005605 Cc1ccc(cc1)c2noc(CNc3ccc(Oc4ccccc4)cc3)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O18 compound treatment 0.247 0.0408 1.18 0.223 0.0217 1.2 1.6827 0.9999 3025225 ChemDiv3_005606 OC(=O)c1ccc(CSc2nc(cc(n2)C(F)(F)F)c3ccccc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O19 compound treatment 0.19 -0.0162 -0.47 0.186 -0.0153 -0.84 -0.9266 -0.9606 1658529 ChemDiv3_005607 OC(=O)C1(CCCCC1)NS(=O)(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O20 compound treatment 0.21 0.00384 0.11 0.221 0.0197 1.09 0.8504 0.7749 3025227 ChemDiv3_005608 O=C/1N(C(=S)S\C1=C/2\Nc3ccccc3C2=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O21 compound treatment 0.199 -0.00716 -0.21 0.194 -0.00727 -0.4 -0.4302 -0.9519 3118990 ChemDiv3_005609 COc1ccc(cc1)C(=O)Nc2ccc3C(=O)N(CCC(=O)O)C(=O)c3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O22 compound treatment 0.248 0.0418 1.21 0.241 0.0397 2.2 2.4073 0.96 3025229 ChemDiv3_005610 Cn1/c(=N\c2cccc(O)c2)/ccc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O23 mock treatment 0.196 -0.0102 -0.29 0.179 -0.0223 -1.23 -1.0782 -0.8514 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 O24 mock treatment 0.231 0.0248 0.72 0.224 0.0227 1.26 1.3958 0.9643 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P01 compound treatment 0.265 0.0588 1.7 0.222 0.0207 1.15 2.0104 0.9819 3118991 ChemDiv3_005611 COC(=O)NC(C)N1C(=O)C2C3CC(C=C3)C2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P02 compound treatment 0.241 0.0348 1.0 0.226 0.0247 1.37 1.6778 0.9884 3025231 ChemDiv3_005612 CC(C)Cn1c2ccccc2c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P03 compound treatment 0.221 0.0148 0.43 0.228 0.0267 1.48 1.3484 0.8757 1152346 ChemDiv3_005613 CC(C)c1ccc2n3CCN(CC#N)C4CCCc(c43)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P04 compound treatment 0.235 0.0288 0.83 0.248 0.0467 2.59 2.4162 0.8896 3118992 ChemDiv3_005614 O=C(Nc1ccc(Oc2ccccc2)cc1)C3c4ccccc4Oc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P05 compound treatment 0.203 -0.00316 -0.09 0.214 0.0127 0.7 0.4339 0.6107 3025234 ChemDiv3_005615 CC(C)OC(=O)N(C)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P06 compound treatment 0.225 0.0188 0.54 0.256 0.0547 3.03 2.5254 0.8208 1670317 ChemDiv3_005616 COC(=O)c1c(NC(=O)C(C)Oc2ccccc2)sc3CCc4ccccc4-c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P07 compound treatment 0.201 -0.00516 -0.15 0.216 0.0147 0.82 0.4713 0.5688 3025236 ChemDiv3_005617 FC(F)(F)c1cccc(NC(=O)C(=C2CCCCCC2)C#N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P08 compound treatment 0.202 -0.00416 -0.12 0.21 0.00873 0.48 0.257 0.5162 3118993 ChemDiv3_005618 CCN1CCc2c(C1)sc3NC(NC(=O)c23)c4ccc(COc5cccc(c5)C(F)(F)F)o4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P09 compound treatment 0.247 0.0408 1.18 0.258 0.0567 3.14 3.0521 0.9104 1875125 ChemDiv3_005619 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)c3oc4ccccc4c3C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P10 compound treatment 0.211 0.00484 0.14 0.214 0.0127 0.7 0.5969 0.8311 3118994 ChemDiv3_005620 Cn1c2ccccc2c3cc(ccc13)C4Nc5ccccc5C(=O)N4O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P11 compound treatment 0.215 0.00884 0.25 0.204 0.00273 0.15 0.2872 0.9689 3118995 ChemDiv3_005621 O=S(=O)(NCC1CCCO1)c2ccc3oc4ccc(cc4c3c2)S(=O)(=O)NCC5CCCO5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P12 compound treatment 0.217 0.0108 0.31 0.21 0.00873 0.48 0.5627 0.9778 1257085 ChemDiv3_005622 Cc1cc(C)n(n1)C(=S)CSc2nc(cc(c3ccco3)c2C#N)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P13 compound treatment 0.223 0.0168 0.49 0.21 0.00873 0.48 0.685 1.0 3118996 ChemDiv3_005623 Cc1ccc(cc1CNC(=O)CSc2nc3ccccc3s2)c4nn(C)c(=O)c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P14 compound treatment 0.215 0.00884 0.25 0.2 -0.00127 -0.07 0.1307 0.4943 1731321 ChemDiv3_005624 O=C(C(Sc1ccccc1)c2ccccc2)n3cnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P15 compound treatment 0.228 0.0218 0.63 0.215 0.0137 0.76 0.9825 0.9956 3118997 ChemDiv3_005625 Clc1ccc(cc1)c2nn(CCC(=O)NCC3CCCO3)c(=O)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P16 compound treatment 0.204 -0.00216 -0.06 0.208 0.00673 0.37 0.2195 0.5811 1308799 ChemDiv3_005626 CC1CCN(CC1)C(=O)C2c3ccccc3Oc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P17 compound treatment 0.218 0.0118 0.34 0.207 0.00573 0.32 0.4657 0.9993 1147363 ChemDiv3_005627 C1CCN(CC1)c2nc(N3CCCCC3)c4ccccc4n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P18 compound treatment 0.217 0.0108 0.31 0.212 0.0107 0.59 0.6409 0.9551 1443626 ChemDiv3_005628 CCOc1ccc(cc1)c2cc(C(=O)N3CCc4ccccc4C3)c5ccccc5n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P19 compound treatment 0.218 0.0118 0.34 0.221 0.0197 1.09 1.0134 0.8859 1859661 ChemDiv3_005629 CC(=O)Nc1ccc(NC(=O)CCSc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P20 compound treatment 0.22 0.0138 0.4 0.21 0.00873 0.48 0.6238 0.9955 1880335 ChemDiv3_005630 COc1ccc(cc1OC)C(=O)N2CC(C)N(CC2C)C(=O)c3ccc(OC)c(OC)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P21 compound treatment 0.209 0.00284 0.08 0.218 0.0167 0.93 0.7126 0.7667 3025305 ChemDiv3_005631 COc1ccc(cc1OC)C2(CCCC2)C(=O)NCCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P22 compound treatment 0.206 -1.56E-4 0.0 0.197 -0.00427 -0.24 -0.1701 -0.7205 3119130 ChemDiv3_005632 Cc1cc(nn1Cc2ccc(o2)C(=O)Nc3ncc(Br)s3)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P23 mock treatment 0.234 0.0278 0.8 0.219 0.0177 0.98 1.2613 0.995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2016 P24 mock treatment 0.243 0.0368 1.06 0.225 0.0237 1.31 1.6794 0.9945 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A01 compound treatment 0.226 0.0184 0.53 0.223 0.0485 2.68 2.2733 0.8308 1345241 ChemDiv3_005633 COc1ccc(CNC(=O)C2C(C3CCC2O3)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A02 compound treatment 0.212 0.00441 0.13 0.184 0.00952 0.53 0.4622 0.8532 3025307 ChemDiv3_005634 OCCCN1CC2(CN(CCCO)CC(C1)(C2=O)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A03 compound treatment 0.18 -0.0276 -0.8 0.164 -0.0105 -0.58 -0.9725 -0.988 3119131 ChemDiv3_005635 Clc1ccc(Cl)c(OCc2ccc(o2)C(=O)N3CCSCC3)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A04 compound treatment 0.188 -0.0196 -0.56 0.158 -0.0165 -0.91 -1.0442 -0.9734 3025310 ChemDiv3_005636 Oc1cc(=O)[nH]c2c1sc3nc4CCCCCc4c(c32)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A05 compound treatment 0.216 0.00841 0.24 0.184 0.00952 0.53 0.5437 0.9379 1445484 ChemDiv3_005637 Fc1ccc(cc1)N2CCN(CC2)C(=O)CSc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A06 compound treatment 0.221 0.0134 0.39 0.182 0.00752 0.42 0.5673 0.9993 3025311 ChemDiv3_005638 C[N+]1(CCC(=O)NCc2ccccc2)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A07 compound treatment 0.224 0.0164 0.47 0.178 0.00352 0.19 0.472 0.923 1882257 ChemDiv3_005639 Cc1onc(c1C(=O)N(Cc2ccccc2)Cc3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A08 compound treatment 0.199 -0.00859 -0.25 0.162 -0.0125 -0.69 -0.6635 -0.9043 3025314 ChemDiv3_005640 Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A09 compound treatment 0.182 -0.0256 -0.74 0.17 -0.00448 -0.25 -0.697 -0.8956 3119132 ChemDiv3_005641 CCCc1nc2ccccc2c3nc(N)nn13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A10 compound treatment 0.209 0.00141 0.04 0.194 0.0195 1.08 0.7923 0.7331 1574613 ChemDiv3_005642 CC1CCc2cc(F)ccc2N1C(=O)NC(C)(C)c3cccc(c3)C(=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A11 compound treatment 0.186 -0.0216 -0.62 0.162 -0.0125 -0.69 -0.9285 -0.9987 3025379 ChemDiv3_005643 CCOC(=O)Cc1nc2ccccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A12 compound treatment 0.182 -0.0256 -0.74 0.138 -0.0365 -2.02 -1.949 -0.9069 3119133 ChemDiv3_005644 Cc1[nH]c2ccccc2c1Cc3nc4ccccc4[nH]3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A13 compound treatment 0.173 -0.0346 -1.0 0.142 -0.0325 -1.8 -1.9759 -0.9614 3025381 ChemDiv3_005645 Nc1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A14 compound treatment 0.2 -0.00759 -0.22 0.159 -0.0155 -0.86 -0.7605 -0.8601 3119134 ChemDiv3_005646 COC(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc(C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A15 compound treatment 0.209 0.00141 0.04 0.162 -0.0125 -0.69 -0.4597 -0.6645 3025383 ChemDiv3_005647 OC(=O)/C=C/C(=O)N1CCC(=CC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A16 compound treatment 0.206 -0.00159 -0.05 0.159 -0.0155 -0.86 -0.6382 -0.744 1875879 ChemDiv3_005648 COC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4cc5ccccc5cc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A17 compound treatment 0.207 -5.94E-4 -0.02 0.185 0.0105 0.58 0.3994 0.686 3119135 ChemDiv3_005649 CC12C3CC(C=C3)C2C(=O)N(CCC(=O)O)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A18 compound treatment 0.2 -0.00759 -0.22 0.16 -0.0145 -0.8 -0.7214 -0.8684 3025387 ChemDiv3_005650 Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)C3(CCOCC3)c4ccccc4)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A19 compound treatment 0.204 -0.00359 -0.1 0.196 0.0215 1.19 0.7686 0.6432 3119136 ChemDiv3_005651 CCOC(=O)COc1ccc(=O)n(n1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A20 compound treatment 0.208 4.06E-4 0.01 0.173 -0.00148 -0.08 -0.0497 -0.6001 1271566 ChemDiv3_005652 Cc1cccc(c1)N(CC(=O)N)C2SC(=O)NC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A21 compound treatment 0.196 -0.0116 -0.33 0.184 0.00952 0.53 0.1361 0.2182 3025389 ChemDiv3_005653 COC(=O)N(c1ccc(OC)cc1)P2(=S)OCCC(C)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A22 compound treatment 0.221 0.0134 0.39 0.182 0.00752 0.42 0.5673 0.9993 1070090 ChemDiv3_005654 Cc1cn2C3CC(Oc2nc1=O)C(CO)O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A23 mock treatment 0.211 0.00341 0.1 0.186 0.0115 0.64 0.52 0.8065 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 A24 mock treatment 0.259 0.0514 1.48 0.222 0.0475 2.63 2.9068 0.9632 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B01 compound treatment 0.239 0.0314 0.91 0.206 0.0315 1.74 1.8732 0.9534 3119137 ChemDiv3_005655 CC(=O)N1c2ccccc2C(=CC1(C)C)CSc3nnc(o3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B02 compound treatment 0.205 -0.00259 -0.07 0.173 -0.00148 -0.08 -0.1109 -0.9989 3025391 ChemDiv3_005656 NC(=O)Cn1nnc2sc3CCCCc3c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B03 compound treatment 0.258 0.0504 1.45 0.205 0.0305 1.69 2.2213 0.9972 3119138 ChemDiv3_005657 CN(C1CCCCC1)C(=S)SCc2nc(N)nc(Nc3cccc(Cl)c3C)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B04 compound treatment 0.194 -0.0136 -0.39 0.159 -0.0155 -0.86 -0.8828 -0.9371 3025393 ChemDiv3_005658 CC(C)CCNc1ncc2C(=O)CC(Cc2n1)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B05 compound treatment 0.215 0.00741 0.21 0.19 0.0155 0.86 0.758 0.8568 3119139 ChemDiv3_005659 OC(=O)c1ccc2NC(C3Cc4ccccc4C3c2c1)c5cccc(Cl)c5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B06 compound treatment 0.22 0.0124 0.36 0.176 0.00152 0.08 0.3122 0.85 3119140 ChemDiv3_005660 CC(NC(=S)NCCc1ccc(cc1)S(=O)(=O)N)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B07 compound treatment 0.209 0.00141 0.04 0.176 0.00152 0.08 0.088 0.9442 3119141 ChemDiv3_005661 Cc1ccc(cc1)S(=O)(=O)/N=C(/NCc2ccc(Cl)cc2)\Nc3nc(C)cc(C)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B08 compound treatment 0.204 -0.00359 -0.1 0.174 -4.83E-4 -0.03 -0.0921 -0.8613 3119142 ChemDiv3_005662 COc1cc(OC)nc(NC(=O)CS(=O)(=O)c2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B09 compound treatment 0.215 0.00741 0.21 0.163 -0.0115 -0.64 -0.2983 -0.4451 3025462 ChemDiv3_005663 CC(=O)OC(C(=O)Nc1cccc(C)n1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B10 compound treatment 0.202 -0.00559 -0.16 0.167 -0.00748 -0.41 -0.4068 -0.9155 3119143 ChemDiv3_005664 CN(C)c1ccc(/C=c\2/sc3nnc(c4ccccc4)n3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B11 compound treatment 0.202 -0.00559 -0.16 0.152 -0.0225 -1.24 -0.9936 -0.7921 3025465 ChemDiv3_005665 Cc1cc(C)c2nc(SCC=C)nc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B12 compound treatment 0.198 -0.00959 -0.28 0.163 -0.0115 -0.64 -0.6448 -0.9305 3119144 ChemDiv3_005666 Cc1nn(CC(O)c2ccccc2)c(C)c1Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B13 compound treatment 0.158 -0.0496 -1.43 0.139 -0.0355 -1.96 -2.399 -0.9878 3025466 ChemDiv3_005667 O=C(Nc1ccccc1)C(=C2Nc3ccccc3N2)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B14 compound treatment 0.2 -0.00759 -0.22 0.179 0.00452 0.25 0.022 0.0661 3119145 ChemDiv3_005668 COc1ccc(cc1CNC(=O)c2ccco2)c3nn(C)c(=O)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B15 compound treatment 0.276 0.0684 1.97 0.243 0.0685 3.79 4.0748 0.9536 3025468 ChemDiv3_005669 Brc1ccc2NC(=O)/C(=C\3/C(=O)N(CC=C)c4ccccc34)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B16 compound treatment 0.197 -0.0106 -0.31 0.159 -0.0155 -0.86 -0.8217 -0.9035 1428305 ChemDiv3_005670 Cn1c(nn(CN2CCC(CC2)C(=O)N)c1=S)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B17 compound treatment 0.223 0.0154 0.44 0.182 0.00752 0.42 0.6081 0.9995 3119146 ChemDiv3_005671 O=c1[nH]c2SC3C4CCC(C4)C3C(c5ccco5)c2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B18 compound treatment 0.204 -0.00359 -0.1 0.165 -0.00948 -0.52 -0.4442 -0.8307 1327349 ChemDiv3_005672 Cn1c(=S)n(CN2CCC(CC2)c3ccccc3)c4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B19 compound treatment 0.117 -0.0906 -2.61 0.102 -0.0725 -4.01 -4.6822 -0.9784 3119147 ChemDiv3_005673 Clc1ccc2oc(cc(=NCc3ccco3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B20 compound treatment 0.202 -0.00559 -0.16 0.173 -0.00148 -0.08 -0.172 -0.9509 3119148 ChemDiv3_005674 COc1cc(CN(C2CCCCC2)C(=O)/C(=C/c3cccnc3)/NC(=O)c4ccccc4)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B21 compound treatment 0.204 -0.00359 -0.1 0.172 -0.00248 -0.14 -0.1704 -0.9903 3025473 ChemDiv3_005675 NC(=O)c1ccccc1/N=c\2/cc(oc3ccc(Cl)cc23)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B22 compound treatment 0.204 -0.00359 -0.1 0.173 -0.00148 -0.08 -0.1313 -0.9933 1669328 ChemDiv3_005676 C[N+]1(CCOC(=O)Nc2ccccc2)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B23 mock treatment 0.205 -0.00259 -0.07 0.171 -0.00348 -0.19 -0.1891 -0.915 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 B24 mock treatment 0.196 -0.0116 -0.33 0.185 0.0105 0.58 0.1752 0.2611 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C01 compound treatment 0.19 -0.0176 -0.51 0.167 -0.00748 -0.41 -0.6513 -0.9949 3119149 ChemDiv3_005677 FC(F)(F)c1cc(nc2c(Br)c(nn12)C(=O)N3CCN4CCCC4C3)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C02 compound treatment 0.176 -0.0316 -0.91 0.149 -0.0255 -1.41 -1.6409 -0.9776 1786599 ChemDiv3_005678 COc1ccc(CCNC(=O)c2ccc(cc2)C3SCC(=O)N3Cc4ccccc4)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C03 compound treatment 0.242 0.0344 0.99 0.22 0.0455 2.52 2.482 0.917 1533618 ChemDiv3_005679 COC(=O)c1c(NC(=O)C2C(C3CCC2O3)C(=O)O)scc1c4ccc(cc4)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C04 compound treatment 0.179 -0.0286 -0.82 0.154 -0.0205 -1.13 -1.3841 -0.9878 3119273 ChemDiv3_005680 CC(Sc1nc(ccc1C#N)c2cccnc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C05 compound treatment 0.199 -0.00859 -0.25 0.169 -0.00548 -0.3 -0.3897 -0.9949 3119274 ChemDiv3_005681 Cc1nn(C)cc1CNC(=O)c2cc(nc3ccc(Br)cc23)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C06 compound treatment 0.204 -0.00359 -0.1 0.164 -0.0105 -0.58 -0.4834 -0.8204 3025028 ChemDiv3_005682 C[N+]1(CCOC(=O)C2(CCCC2)c3ccccc3)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C07 compound treatment 0.19 -0.0176 -0.51 0.146 -0.0285 -1.58 -1.4729 -0.8897 1669227 ChemDiv3_005683 CCOc1ccccc1C(=O)N2c3ccccc3Sc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C08 compound treatment 0.197 -0.0106 -0.31 0.167 -0.00748 -0.41 -0.5087 -0.9888 3119275 ChemDiv3_005684 CCOP(=Nc1nc2ccccc2n3nnnc13)(OCC)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C09 compound treatment 0.188 -0.0196 -0.56 0.16 -0.0145 -0.8 -0.966 -0.9853 3025032 ChemDiv3_005685 CCSc1nc2c(N)ncnc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C10 compound treatment 0.193 -0.0146 -0.42 0.179 0.00452 0.25 -0.1207 -0.2467 1567167 ChemDiv3_005686 COc1ccc(cc1)S(=O)(=O)Nc2cc3oc4ccccc4c3cc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C11 compound treatment 0.198 -0.00959 -0.28 0.179 0.00452 0.25 -0.0188 -0.0504 3025036 ChemDiv3_005687 Cc1ccc(cc1)N2Cc3cc(C)c(C)cc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C12 compound treatment 0.186 -0.0216 -0.62 0.192 0.0175 0.97 0.2453 0.2129 3119276 ChemDiv3_005688 CN1CCCc2cc(/C=N/n3c(S)nnc3C(F)(F)F)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C13 compound treatment 0.207 -5.94E-4 -0.02 0.181 0.00652 0.36 0.2429 0.6728 3025038 ChemDiv3_005689 Clc1ccc2oc(nc2c1)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C14 compound treatment 0.18 -0.0276 -0.8 0.159 -0.0155 -0.86 -1.1681 -0.9993 1582370 ChemDiv3_005690 O=S(=O)(Nc1ccccc1)c2cccc3cccnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C15 compound treatment 0.178 -0.0296 -0.85 0.164 -0.0105 -0.58 -1.0133 -0.9823 3025041 ChemDiv3_005691 OC(=O)CCSC1CC(=O)N(C1=O)c2ccc(F)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C16 compound treatment 0.164 -0.0436 -1.26 0.158 -0.0165 -0.91 -1.5333 -0.9876 3119277 ChemDiv3_005692 O=c1oc2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C17 compound treatment 0.188 -0.0196 -0.56 0.169 -0.00548 -0.3 -0.6138 -0.9575 3025042 ChemDiv3_005693 C[N+]1(Cc2ccccc2C1)C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C18 compound treatment 0.181 -0.0266 -0.77 0.141 -0.0335 -1.85 -1.852 -0.9237 1403217 ChemDiv3_005694 Brc1ccc2n(CC=C)c3nc4ccccc4nc3c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C19 compound treatment 0.179 -0.0286 -0.82 0.164 -0.0105 -0.58 -0.9929 -0.9852 3119278 ChemDiv3_005695 CCCN1C(=O)C(O)(C2CC(=O)CC(C)(C)O2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C20 compound treatment 0.193 -0.0146 -0.42 0.168 -0.00648 -0.36 -0.5511 -0.9969 1197673 ChemDiv3_005696 Cc1ccc(NC2SC(=O)NC2=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C21 compound treatment 0.177 -0.0306 -0.88 0.162 -0.0125 -0.69 -1.1119 -0.9927 1696774 ChemDiv3_005697 CCOC(=O)N1CCN(CC1)S(=O)(=O)c2cc(OC)ccc2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C22 compound treatment 0.184 -0.0236 -0.68 0.157 -0.0175 -0.97 -1.1649 -0.9851 3442336 ChemDiv3_005698 Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C23 mock treatment 0.189 -0.0186 -0.54 0.15 -0.0245 -1.35 -1.3368 -0.9176 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 C24 mock treatment 0.185 -0.0226 -0.65 0.18 0.00552 0.31 -0.2446 -0.3401 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D01 compound treatment 0.251 0.0434 1.25 0.23 0.0555 3.07 3.0567 0.9216 3119279 ChemDiv3_005699 COc1ccc(NC(=N)Nc2nc(=O)cc(CSc3nc4ccccc4s3)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D02 compound treatment 0.202 -0.00559 -0.16 0.185 0.0105 0.58 0.2975 0.4926 3025080 ChemDiv3_005700 CC(C)(C)c1cc(c2Oc3cc(C#N)c(C#N)cc3Oc2c1)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D03 compound treatment 0.234 0.0264 0.76 0.206 0.0315 1.74 1.7713 0.9309 3119280 ChemDiv3_005701 Cc1ccc(Nc2nc(=O)cc(CSc3nc4ccccc4s3)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D04 compound treatment 0.19 -0.0176 -0.51 0.183 0.00852 0.47 -0.0253 -0.0366 3025082 ChemDiv3_005702 Clc1ccccc1C2CC(=O)c3cnn(c4nc5ccccc5s4)c3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D05 compound treatment 0.189 -0.0186 -0.54 0.178 0.00352 0.19 -0.2413 -0.4233 3119281 ChemDiv3_005703 C/N=C/1\SC(CC(=O)Nc2cccc(c2)C(=O)O)C(=O)N1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D06 compound treatment 0.223 0.0154 0.44 0.185 0.0105 0.58 0.7255 0.9911 3119282 ChemDiv3_005704 CC(NC(=S)N1CCc2ccccc2C1)C3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D07 compound treatment 0.199 -0.00859 -0.25 0.169 -0.00548 -0.3 -0.3897 -0.9949 1192680 ChemDiv3_005705 CC(C)C(=O)N1C2=C(C(c3ccc(Cl)cc3)c4c1n(C)c(=O)n(C)c4=O)C(=O)c5ccccc25 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D08 compound treatment 0.19 -0.0176 -0.51 0.163 -0.0115 -0.64 -0.8078 -0.9938 3119283 ChemDiv3_005706 OCCN1CCN(Cc2nc(O)c3ccccc3n2)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D09 compound treatment 0.195 -0.0126 -0.36 0.18 0.00552 0.31 -0.0408 -0.086 3119284 ChemDiv3_005707 COc1ccccc1N2CCN(CC2)C(=O)C(OC(=O)C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D10 compound treatment 0.211 0.00341 0.1 0.193 0.0185 1.02 0.7939 0.7713 3025087 ChemDiv3_005708 CCOc1ccc(/C=c\2/sc3nnc(c4ccccc4C)n3c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D11 compound treatment 0.258 0.0504 1.45 0.229 0.0545 3.02 3.1602 0.9439 3119285 ChemDiv3_005709 Cc1cccc(c1)C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D12 compound treatment 0.215 0.00741 0.21 0.205 0.0305 1.69 1.3449 0.7902 3025120 ChemDiv3_005710 CCOC(=O)c1ccc(Oc2nc(NC(C)(C)C)nc(n2)N(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D13 compound treatment 0.203 -0.00459 -0.13 0.175 5.17E-4 0.03 -0.0734 -0.5418 3119286 ChemDiv3_005711 COC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c3ccc(cc3)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D14 compound treatment 0.209 0.00141 0.04 0.222 0.0475 2.63 1.8877 0.7179 3025122 ChemDiv3_005712 COc1ccc(cc1CNC(=O)NC2CCCCC2)c3nn(C)c(=O)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D15 compound treatment 0.155 -0.0526 -1.52 0.16 -0.0145 -0.8 -1.6385 -0.9556 3119287 ChemDiv3_005713 Cc1ccc(cc1)c2c(O)c3cc(C)c(C)cc3c4oc(=O)sc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D16 compound treatment 0.188 -0.0196 -0.56 0.173 -0.00148 -0.08 -0.4573 -0.8014 1710143 ChemDiv3_005714 CN(C)S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D17 compound treatment 0.199 -0.00859 -0.25 0.225 0.0505 2.8 1.8013 0.6419 3119288 ChemDiv3_005715 COC(=O)C1Sc2[nH]c(=O)sc2C(C1C(=O)OC)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D18 compound treatment 0.137 -0.0706 -2.03 0.156 -0.0185 -1.02 -2.1619 -0.9493 1126623 ChemDiv3_005716 Oc1ccc2ccccc2c1CN3CCc4ccccc4C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D19 compound treatment 0.141 -0.0666 -1.92 0.158 -0.0165 -0.91 -2.0021 -0.9421 3119289 ChemDiv3_005717 Clc1ccc2oc(cc(=NCC3CCCO3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D20 compound treatment 0.187 -0.0206 -0.59 0.213 0.0385 2.13 1.0872 0.4915 1121936 ChemDiv3_005718 Cc1ccc(o1)C(=O)CC2(O)C(=O)Nc3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D21 compound treatment 0.185 -0.0226 -0.65 0.188 0.0135 0.75 0.0684 0.0689 3025125 ChemDiv3_005719 Clc1ccc2oc(c/c(=N\c3nccs3)/c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D22 compound treatment 0.192 -0.0156 -0.45 0.171 -0.00348 -0.19 -0.4541 -0.9285 1496567 ChemDiv3_005720 C[N+]1(CC2COC(O2)c3ccco3)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D23 mock treatment 0.196 -0.0116 -0.33 0.162 -0.0125 -0.69 -0.7247 -0.9445 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 D24 mock treatment 0.205 -0.00259 -0.07 0.186 0.0115 0.64 0.3977 0.6199 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E01 compound treatment 0.236 0.0284 0.82 0.213 0.0385 2.13 2.0859 0.9137 3119290 ChemDiv3_005721 Cc1nn(C)c(C)c1CNC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccc5OCOc5c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E02 compound treatment 0.218 0.0104 0.3 0.174 -4.83E-4 -0.03 0.1932 0.6416 1495208 ChemDiv3_005722 CCOC(=O)c1ccccc1NS(=O)(=O)c2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E03 compound treatment 0.241 0.0334 0.96 0.207 0.0325 1.8 1.953 0.9571 3025127 ChemDiv3_005723 Fc1ccccc1CSc2nc(c3CCCc3c2C#N)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E04 compound treatment 0.204 -0.00359 -0.1 0.181 0.00652 0.36 0.1817 0.4844 3119291 ChemDiv3_005724 Brc1ccc2ncnc(c3ccccc3)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E05 compound treatment 0.217 0.00941 0.27 0.185 0.0105 0.58 0.6032 0.9396 3119292 ChemDiv3_005725 CC(Oc1ccccc1)C(=O)Nc2scc3c2c(=O)oc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E06 compound treatment 0.193 -0.0146 -0.42 0.163 -0.0115 -0.64 -0.7467 -0.9799 3025129 ChemDiv3_005726 CC(C)COc1ccc(cc1)C(=O)OCCN2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E07 compound treatment 0.219 0.0114 0.33 0.176 0.00152 0.08 0.2918 0.8601 3119293 ChemDiv3_005727 Cc1onc(c1C(=O)Oc2cccnc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E08 compound treatment 0.204 -0.00359 -0.1 0.173 -0.00148 -0.08 -0.1313 -0.9933 1605545 ChemDiv3_005728 CP(=O)(Nc1ccccn1)Oc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E09 compound treatment 0.193 -0.0146 -0.42 0.166 -0.00848 -0.47 -0.6293 -0.9985 1874575 ChemDiv3_005729 CCCC1(CN(CC2(CCC)CN(C1)C(=O)CC)C(=O)CC)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E10 compound treatment 0.23 0.0224 0.65 0.213 0.0385 2.13 1.9636 0.8818 3119294 ChemDiv3_005730 O=C(COc1ccc(/C=c\2/sc3nc4ccccc4n3c2=O)cc1)N5CCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E11 compound treatment 0.22 0.0124 0.36 0.215 0.0405 2.24 1.838 0.8097 3025179 ChemDiv3_005731 Cc1ccc(cc1)N2CCN(c3ccc(C)cc3)C24C(=O)c5ccccc5C4=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E12 compound treatment 0.205 -0.00259 -0.07 0.161 -0.0135 -0.75 -0.5804 -0.7741 3119425 ChemDiv3_005732 C1CCC2(C1)N=C(C(=N2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E13 compound treatment 0.197 -0.0106 -0.31 0.163 -0.0115 -0.64 -0.6652 -0.9436 3025181 ChemDiv3_005733 Clc1ccc2oc(nc2c1)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E14 compound treatment 0.208 4.06E-4 0.01 0.192 0.0175 0.97 0.6936 0.7156 3119426 ChemDiv3_005734 CC1CCN(CC1)C(=O)c2ccc(NS(=O)(=O)c3cc(cc(C)c3C)C(C)(C)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E15 compound treatment 0.226 0.0184 0.53 0.195 0.0205 1.14 1.1778 0.94 3025183 ChemDiv3_005735 CC(Sc1ccc(Br)c2cccc(C(=O)O)c12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E16 compound treatment 0.204 -0.00359 -0.1 0.198 0.0235 1.3 0.8468 0.6488 3119427 ChemDiv3_005736 O=S(=O)(/C(=C\c1cn(nc1c2cc3ccccc3o2)c4ccccc4)/C#N)c5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E17 compound treatment 0.188 -0.0196 -0.56 0.202 0.0275 1.52 0.6773 0.4171 3025185 ChemDiv3_005737 CC(C)C[N+]1(C)Cc2ccccc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E18 compound treatment 0.198 -0.00959 -0.28 0.254 0.0795 4.4 2.9155 0.6614 3119428 ChemDiv3_005738 CC(C)n1c2ccc(C)cc2c3nc4ccccc4nc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E19 compound treatment 0.192 -0.0156 -0.45 0.247 0.0725 4.01 2.5194 0.624 3025188 ChemDiv3_005739 CC1(C)CC(=O)CC(O1)C2(O)C(=O)N(Cc3ccccc3)c4ccccc42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E20 compound treatment 0.195 -0.0126 -0.36 0.202 0.0275 1.52 0.8199 0.5238 1550690 ChemDiv3_005740 O=C1CSC(=O)N1CCN2C(=O)CSC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E21 compound treatment 0.2 -0.00759 -0.22 0.181 0.00652 0.36 0.1002 0.2376 3119429 ChemDiv3_005741 COc1cc(C)c(cc1S(=O)(=O)N2CCN(CC2)c3cccc(Cl)c3)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E22 compound treatment 0.2 -0.00759 -0.22 0.175 5.17E-4 0.03 -0.1345 -0.6095 3025192 ChemDiv3_005742 COc1ccc(NC(=O)CSc2nnc(Cc3c[nH]c4ccccc34)n2CC=C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E23 mock treatment 0.194 -0.0136 -0.39 0.185 0.0105 0.58 0.1344 0.1916 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 E24 mock treatment 0.229 0.0214 0.62 0.184 0.00952 0.53 0.8086 0.9969 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F01 compound treatment 0.223 0.0154 0.44 0.185 0.0105 0.58 0.7255 0.9911 3025134 ChemDiv3_005743 Clc1ccc(CSc2nnc(SCC(=O)N3CCc4ccccc4C3)s2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F02 compound treatment 0.249 0.0414 1.19 0.332 0.158 8.72 7.0066 0.7965 3119430 ChemDiv3_005744 OC(=O)c1cc2oc3ccccc3c4ccccc4oc2cc1C(=O)Nc5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F03 compound treatment 0.207 -5.94E-4 -0.02 0.187 0.0125 0.69 0.4776 0.6894 3025135 ChemDiv3_005745 Cc1cc(C)nc(NC2=NCCN2C(=O)Nc3ccc(Cl)c(Cl)c3)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F04 compound treatment 0.196 -0.0116 -0.33 0.173 -0.00148 -0.08 -0.2943 -0.8553 3119431 ChemDiv3_005746 Nc1ccccc1NC2=CC(=O)CC(C2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F05 compound treatment 0.214 0.00641 0.18 0.168 -0.00648 -0.36 -0.1231 -0.3051 3119432 ChemDiv3_005747 NC(=N)NCCn1ccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F06 compound treatment 0.24 0.0324 0.93 0.197 0.0225 1.25 1.5414 0.9899 3025138 ChemDiv3_005748 CC(=C1C(=O)c2ccccc2C1=O)NCCc3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F07 compound treatment 0.231 0.0234 0.67 0.204 0.0295 1.63 1.6319 0.9235 3119433 ChemDiv3_005749 COC(=O)/C=C/1\SC(=NC1=O)Nc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F08 compound treatment 0.191 -0.0166 -0.48 0.165 -0.00948 -0.52 -0.7092 -0.9989 1220960 ChemDiv3_005750 S=C(NCCN1CCOCC1)Nc2ccc(Nc3ccccc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F09 compound treatment 0.197 -0.0106 -0.31 0.178 0.00352 0.19 -0.0783 -0.2162 3025143 ChemDiv3_005751 CC(=O)OC(C(=O)N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F10 compound treatment 0.198 -0.00959 -0.28 0.173 -0.00148 -0.08 -0.2535 -0.879 3119434 ChemDiv3_005752 COc1cc2CCN3COCC(=C3c2cc1OC)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F11 compound treatment 0.223 0.0154 0.44 0.214 0.0395 2.19 1.8601 0.8337 3119435 ChemDiv3_005753 CCOc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F12 compound treatment 0.199 -0.00859 -0.25 0.181 0.00652 0.36 0.0798 0.1825 3025194 ChemDiv3_005754 CCc1ccc(OC(C)C(=O)N(Cc2ccccc2)C3CCS(=O)(=O)C3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F13 compound treatment 0.22 0.0124 0.36 0.194 0.0195 1.08 1.0164 0.8935 3119436 ChemDiv3_005755 CCC1SC2=NC(=C(C(N2C1=O)c3ccccc3Br)C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F14 compound treatment 0.202 -0.00559 -0.16 0.178 0.00352 0.19 0.0236 0.0934 3025198 ChemDiv3_005756 COc1nnc(c2ccc(N3CCOCC3)c(NS(=O)(=O)c4ccc(C)cc4)c2)c5ccccc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F15 compound treatment 0.2 -0.00759 -0.22 0.186 0.0115 0.64 0.2958 0.4391 3119437 ChemDiv3_005757 O=C1N/C(=N/c2ccccc2)/CS1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F16 compound treatment 0.202 -0.00559 -0.16 0.201 0.0265 1.47 0.9235 0.6256 1202292 ChemDiv3_005758 CC1CCN(Cn2nc(oc2=S)c3ccccc3)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F17 compound treatment 0.244 0.0364 1.05 0.257 0.0825 4.57 3.9704 0.8475 3025202 ChemDiv3_005759 CCc1ccccc1Oc2coc3cc(OC(=O)c4ccccc4F)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F18 compound treatment 0.198 -0.00959 -0.28 0.21 0.0355 1.97 1.1941 0.6017 3119438 ChemDiv3_005760 CC(=O)Nc1ccc(/C=C/2\CCc3ccccc3C2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F19 compound treatment 0.167 -0.0406 -1.17 0.213 0.0385 2.13 0.6796 0.2795 3119439 ChemDiv3_005761 Clc1ccc2oc(cc(=NCCN3CCOCC3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F20 compound treatment 0.248 0.0404 1.16 0.243 0.0685 3.79 3.5042 0.8836 3025205 ChemDiv3_005762 CC(C)N1CCc2c(C(=O)N)c(N)sc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F21 compound treatment 0.161 -0.0466 -1.34 0.126 -0.0485 -2.68 -2.8465 -0.9488 3119440 ChemDiv3_005763 CCc1ccc2oc(cc(=NCc3cccnc3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F22 compound treatment 0.194 -0.0136 -0.39 0.18 0.00552 0.31 -0.0612 -0.1232 3026120 ChemDiv3_005764 C1CN2CCCN1C2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F23 mock treatment 0.214 0.00641 0.18 0.16 -0.0145 -0.8 -0.4361 -0.5303 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 F24 mock treatment 0.2 -0.00759 -0.22 0.188 0.0135 0.75 0.3741 0.48 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G01 compound treatment 0.226 0.0184 0.53 0.199 0.0245 1.36 1.3343 0.9161 3026121 ChemDiv3_005765 FC(F)(F)C1CC(Nc2cc(nn12)C(=O)NCCc3ccccc3)c4ccc(Br)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G02 compound treatment 0.197 -0.0106 -0.31 0.169 -0.00548 -0.3 -0.4304 -1.0 3026122 ChemDiv3_005766 O=S(=O)(NCCSc1ccccc1)c2ccc3OCCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G03 compound treatment 0.181 -0.0266 -0.77 0.162 -0.0125 -0.69 -1.0304 -0.9986 3026123 ChemDiv3_005767 CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G04 compound treatment 0.21 0.00241 0.07 0.187 0.0125 0.69 0.5388 0.774 1181816 ChemDiv3_005768 CCOC(=O)c1sc2nc(N3CCCCC3)c4COC(C)(C)Cc4c2c1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G05 compound treatment 0.195 -0.0126 -0.36 0.168 -0.00648 -0.36 -0.5103 -1.0 3026124 ChemDiv3_005769 Fc1ccc(cc1)N2CCN(CC2)C(=O)CC3(CC4CC5CC(C4)C3)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G06 compound treatment 0.196 -0.0116 -0.33 0.182 0.00752 0.42 0.0578 0.1084 3026125 ChemDiv3_005770 CC(=O)Oc1ccc(cc1)C2OC(=O)c3ccccc3N2C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G07 compound treatment 0.2 -0.00759 -0.22 0.165 -0.00948 -0.52 -0.5258 -0.9248 3119441 ChemDiv3_005771 CC1=C(C)CC(C(C1)C(=O)O)C(=O)NCc2ccc3OCOc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G08 compound treatment 0.225 0.0174 0.5 0.184 0.00952 0.53 0.7271 0.9997 3026126 ChemDiv3_005772 Clc1ccc(cc1)S(=O)(=O)NCC(c2ccccc2)n3cc(nn3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G09 compound treatment 0.192 -0.0156 -0.45 0.178 0.00352 0.19 -0.1802 -0.3679 1391365 ChemDiv3_005773 CCCC1CN2CCC3=C(CCC3)C2(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G10 compound treatment 0.201 -0.00659 -0.19 0.18 0.00552 0.31 0.0815 0.2266 3119442 ChemDiv3_005774 CCCOc1ccc(cc1)C(=O)NCC2(CCOCC2)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G11 compound treatment 0.203 -0.00459 -0.13 0.174 -4.83E-4 -0.03 -0.1125 -0.833 1049853 ChemDiv3_005775 CC(C)(C)C1CCc2[nH]c3ccccc3c2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G12 compound treatment 0.19 -0.0176 -0.51 0.176 0.00152 0.08 -0.2992 -0.5821 3119443 ChemDiv3_005776 COc1ccc(cc1)C2Sc3nncn3N2Cc4ccc(C#N)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G13 compound treatment 0.2 -0.00759 -0.22 0.188 0.0135 0.75 0.3741 0.48 1625614 ChemDiv3_005777 CC1=C(C(c2ccccc2)n3nc(nc3N1)c4ccccc4)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G14 compound treatment 0.201 -0.00659 -0.19 0.183 0.00852 0.47 0.1988 0.3913 1875792 ChemDiv3_005778 COC(=O)c1c(C)oc2ccc(cc12)N(C(=O)C3CCCCC3)S(=O)(=O)c4cc(C)c(C)cc4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G15 compound treatment 0.236 0.0284 0.82 0.25 0.0755 4.18 3.5335 0.8299 3026127 ChemDiv3_005779 CC(=O)Oc1csc2ccc(Br)c3cccc1c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G16 compound treatment 0.193 -0.0146 -0.42 0.225 0.0505 2.8 1.679 0.594 3119444 ChemDiv3_005780 Cc1ccc(cc1)S(=O)(=O)NC(O)C(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G17 compound treatment 0.195 -0.0126 -0.36 0.197 0.0225 1.25 0.6243 0.4811 3026128 ChemDiv3_005781 C[N+]1(CC=C)Cc2ccccc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G18 compound treatment 0.194 -0.0136 -0.39 0.184 0.00952 0.53 0.0953 0.1452 3119445 ChemDiv3_005782 Cc1ccc2n(Cc3ccccc3)c4nc5ccccc5nc4c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G19 compound treatment 0.206 -0.00159 -0.05 0.189 0.0145 0.8 0.5355 0.6656 1377452 ChemDiv3_005783 CNC(=O)C1=NCCCc2cc(OC)c(OC)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G20 compound treatment 0.216 0.00841 0.24 0.219 0.0445 2.46 1.913 0.7729 1867771 ChemDiv3_005784 CCCN1C(=O)SC(CC(=O)Nc2cccc3ccccc23)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G21 compound treatment 0.205 -0.00259 -0.07 0.185 0.0105 0.58 0.3586 0.6112 3119446 ChemDiv3_005785 COc1ccc(cc1)c2nc(N)n(n2)C(=O)CCc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G22 compound treatment 0.193 -0.0146 -0.42 0.161 -0.0135 -0.75 -0.8249 -0.9632 3026129 ChemDiv3_005786 COc1ccccc1c2nnc3ccc4ccccc4n23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G23 mock treatment 0.197 -0.0106 -0.31 0.169 -0.00548 -0.3 -0.4304 -1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 G24 mock treatment 0.216 0.00841 0.24 0.161 -0.0135 -0.75 -0.3562 -0.4541 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H01 compound treatment 0.229 0.0214 0.62 0.194 0.0195 1.08 1.1999 0.9647 3119447 ChemDiv3_005787 COc1ccc(cc1)c2cc(NC(=O)N3CCc4ccccc4C3)c5ccccc5n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H02 compound treatment 0.202 -0.00559 -0.16 0.18 0.00552 0.31 0.1019 0.295 3026130 ChemDiv3_005788 Cc1ccc(Oc2ccc3C(=O)N(CC(=O)O)C(=O)c3c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H03 compound treatment 0.187 -0.0206 -0.59 0.175 5.17E-4 0.03 -0.3995 -0.6722 3119448 ChemDiv3_005789 Cc1cc(C)nc(N/C(=N\S(=O)(=O)Cc2ccccc2)/Nc3ccccc3Br)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H04 compound treatment 0.204 -0.00359 -0.1 0.169 -0.00548 -0.3 -0.2878 -0.8977 3026131 ChemDiv3_005790 CCN/1C(=O)CS\C1=C(/C#N)\S(=O)(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H05 compound treatment 0.198 -0.00959 -0.28 0.171 -0.00348 -0.19 -0.3318 -0.9844 3119585 ChemDiv3_005791 CC1CCc2ccccc2N1C(=N)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H06 compound treatment 0.183 -0.0246 -0.71 0.142 -0.0325 -1.8 -1.7721 -0.9172 3119586 ChemDiv3_005792 Clc1ccc2[nH]c(=O)c(SCC(=O)NC3CCCC3)c(c4ccccc4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H07 compound treatment 0.195 -0.0126 -0.36 0.16 -0.0145 -0.8 -0.8233 -0.9359 3026132 ChemDiv3_005793 O=C(CN1C(=O)c2ccccc2C1=O)N3CCN=C3c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H08 compound treatment 0.2 -0.00759 -0.22 0.174 -4.83E-4 -0.03 -0.1737 -0.7876 3026133 ChemDiv3_005794 OC1CCN(CC1)C(=S)Nc2ccc(Nc3ccccc3)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H09 compound treatment 0.206 -0.00159 -0.05 0.177 0.00252 0.14 0.066 0.45 3119587 ChemDiv3_005795 O=C(C(Sc1nnc[nH]1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H10 compound treatment 0.187 -0.0206 -0.59 0.175 5.17E-4 0.03 -0.3995 -0.6722 3119588 ChemDiv3_005796 COc1ccc(cc1)C(=O)/N=C/2\CCC(=C3N2CCc4cc(OC)c(OC)cc34)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H11 compound treatment 0.184 -0.0236 -0.68 0.16 -0.0145 -0.8 -1.0475 -0.9967 3026134 ChemDiv3_005797 CCCc1cc(=O)nc(NC(=N)Nc2cccc(C)c2)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H12 compound treatment 0.183 -0.0246 -0.71 0.168 -0.00648 -0.36 -0.7549 -0.9502 3119589 ChemDiv3_005798 COc1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3cccc(Cl)c3)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H13 compound treatment 0.198 -0.00959 -0.28 0.172 -0.00248 -0.14 -0.2927 -0.9479 3026135 ChemDiv3_005799 CCSc1nc(cc(c1C#N)C(F)(F)F)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H14 compound treatment 0.198 -0.00959 -0.28 0.183 0.00852 0.47 0.1377 0.252 3119590 ChemDiv3_005800 C(Oc1nnc(c2ccccc2)c3ccccc13)C4CCCO4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H15 compound treatment 0.191 -0.0166 -0.48 0.177 0.00252 0.14 -0.2397 -0.4812 1579607 ChemDiv3_005801 Cc1c(N2C(=O)SC(CC(=O)O)C2=O)c(=O)n(c3ccccc3)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H16 compound treatment 0.19 -0.0176 -0.51 0.234 0.0595 3.29 1.97 0.5913 3119591 ChemDiv3_005802 Cn1c(COc2ccccc2)n[nH]c1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H17 compound treatment 0.171 -0.0366 -1.05 0.209 0.0345 1.91 0.6046 0.2771 3119592 ChemDiv3_005803 Cc1ccc2oc(cc(=NCCN3CCOCC3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H18 compound treatment 0.187 -0.0206 -0.59 0.17 -0.00448 -0.25 -0.5951 -0.9251 1678503 ChemDiv3_005804 O=C1NC(Oc2ccccc12)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H19 compound treatment 0.135 -0.0726 -2.09 0.105 -0.0695 -3.84 -4.198 -0.9591 3119593 ChemDiv3_005805 Clc1ccc2oc(cc(=NCCCN3CCOCC3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H20 compound treatment 0.188 -0.0196 -0.56 0.166 -0.00848 -0.47 -0.7312 -0.9958 3026136 ChemDiv3_005806 CS(=O)(=O)Nc1ccc2C(=O)NC(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H21 compound treatment 0.164 -0.0436 -1.26 0.142 -0.0325 -1.8 -2.1593 -0.9847 3119594 ChemDiv3_005807 CCc1ccc2oc(cc(=NCC(=O)O)c2c1)c3ccc(OC)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H22 compound treatment 0.201 -0.00659 -0.19 0.166 -0.00848 -0.47 -0.4663 -0.9208 3026137 ChemDiv3_005808 CC(C)CC1CCCCC1OC(=O)C[N+]2(C)CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H23 mock treatment 0.202 -0.00559 -0.16 0.171 -0.00348 -0.19 -0.2503 -0.9961 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 H24 mock treatment 0.206 -0.00159 -0.05 0.174 -4.83E-4 -0.03 -0.0514 -0.9667 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I01 compound treatment 0.201 -0.00659 -0.19 0.184 0.00952 0.53 0.238 0.4251 1254817 ChemDiv3_005809 CCCc1cc(C(=O)OC)c(NC(=O)CCCC(=O)O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I02 compound treatment 0.25 0.0424 1.22 0.199 0.0245 1.36 1.8235 0.9986 3119595 ChemDiv3_005810 COc1ccc(cc1)c2cc(c(C#N)c(SCCCn3c(=O)[nH]c4ccccc34)n2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I03 compound treatment 0.202 -0.00559 -0.16 0.173 -0.00148 -0.08 -0.172 -0.9509 3026138 ChemDiv3_005811 CN(C)c1ccc(NC(=O)C2(CC3CC4C2)CC(C3)(C4)n5cnc(Cl)n5)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I04 compound treatment 0.227 0.0194 0.56 0.158 -0.0165 -0.91 -0.2494 -0.2331 1551640 ChemDiv3_005812 CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I05 compound treatment 0.188 -0.0196 -0.56 0.166 -0.00848 -0.47 -0.7312 -0.9958 3026139 ChemDiv3_005813 CN(Cc1c(C)nn(C)c1C)C(=O)c2cc(nc3ccc(Br)cc23)c4ccc(C)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I06 compound treatment 0.237 0.0294 0.85 0.188 0.0135 0.75 1.1282 0.9981 3119596 ChemDiv3_005814 CCNc1nc(OCC)nc(n1)N2CCC(Cc3ccccc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I07 compound treatment 0.19 -0.0176 -0.51 0.17 -0.00448 -0.25 -0.534 -0.9459 3119597 ChemDiv3_005815 CS(=O)(=O)N1N=C(CC1c2ccccc2F)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I08 compound treatment 0.197 -0.0106 -0.31 0.156 -0.0185 -1.02 -0.939 -0.8799 3026140 ChemDiv3_005816 Clc1ccc(cc1)S(=O)(=O)NC2CCCCC2n3cc(nn3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I09 compound treatment 0.204 -0.00359 -0.1 0.166 -0.00848 -0.47 -0.4051 -0.8429 3119598 ChemDiv3_005817 CCOc1ccc(Cc2nc(C)c(CC(=O)N3CCOCC3)c(O)n2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I10 compound treatment 0.198 -0.00959 -0.28 0.184 0.00952 0.53 0.1768 0.2973 3026141 ChemDiv3_005818 COC(=O)c1ccc(CN(Cc2ccc(o2)C(=O)OC)C(C)(C)C)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I11 compound treatment 0.194 -0.0136 -0.39 0.188 0.0135 0.75 0.2518 0.2982 1448703 ChemDiv3_005819 CCN(c1ccccc1)C2(O)C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I12 compound treatment 0.205 -0.00259 -0.07 0.205 0.0305 1.69 1.1411 0.6751 1324344 ChemDiv3_005820 COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I13 compound treatment 0.196 -0.0116 -0.33 0.186 0.0115 0.64 0.2143 0.2978 3026142 ChemDiv3_005821 Brc1ccc(cc1)C2C3=C(CCCC3=O)Nc4nc(nn24)c5ccco5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I14 compound treatment 0.215 0.00741 0.21 0.197 0.0225 1.25 1.0319 0.8164 1875830 ChemDiv3_005822 O=C(C1CCCCC1)N(c2ccc3oc4CCCCc4c3c2)S(=O)(=O)c5cccs5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I15 compound treatment 0.193 -0.0146 -0.42 0.186 0.0115 0.64 0.1532 0.2006 3119599 ChemDiv3_005823 Cc1cc(C)c2cccc(NC(=O)COc3ccc4oc5CCCCc5c4c3)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I16 compound treatment 0.183 -0.0246 -0.71 0.186 0.0115 0.64 -0.0506 -0.0531 3026143 ChemDiv3_005824 OC(NC(=O)c1cccnc1)C(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I17 compound treatment 0.206 -0.00159 -0.05 0.181 0.00652 0.36 0.2225 0.6121 3026144 ChemDiv3_005825 C[N+]1(Cc2ccco2)Cc3ccccc3C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I18 compound treatment 0.198 -0.00959 -0.28 0.188 0.0135 0.75 0.3333 0.418 1286497 ChemDiv3_005826 COC(=O)CCn1cnc(c1c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I19 compound treatment 0.169 -0.0386 -1.11 0.151 -0.0235 -1.3 -1.7053 -0.997 3119600 ChemDiv3_005827 COC(=O)CSc1nc(N2CCOCC2)c3CSC(C)(C)Cc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I20 compound treatment 0.189 -0.0186 -0.54 0.223 0.0485 2.68 1.5192 0.555 1867775 ChemDiv3_005828 CCCN1C(=O)SC(CC(=O)Nc2ccc(cc2)C(=O)OCC)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I21 compound treatment 0.194 -0.0136 -0.39 0.162 -0.0125 -0.69 -0.7654 -0.9639 3119601 ChemDiv3_005829 Nc1nc(nn1C(=O)Cc2ccccc2)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I22 compound treatment 0.201 -0.00659 -0.19 0.179 0.00452 0.25 0.0423 0.1349 1344824 ChemDiv3_005830 C[N+](C)(C)CCOc1ccc2nc(N)sc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I23 mock treatment 0.196 -0.0116 -0.33 0.164 -0.0105 -0.58 -0.6464 -0.9657 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 I24 mock treatment 0.224 0.0164 0.47 0.175 5.17E-4 0.03 0.3546 0.7485 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J01 compound treatment 0.193 -0.0146 -0.42 0.163 -0.0115 -0.64 -0.7467 -0.9799 3119602 ChemDiv3_005831 CCOC(=O)C1CCCN(Cc2nc(N)nc(Nc3ccc(Cl)cc3)n2)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J02 compound treatment 0.187 -0.0206 -0.59 0.156 -0.0185 -1.02 -1.1428 -0.9665 3119603 ChemDiv3_005832 COc1ccc(OCC(=O)NC(=S)N2CCCc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J03 compound treatment 0.197 -0.0106 -0.31 0.183 0.00852 0.47 0.1173 0.2089 3026145 ChemDiv3_005833 Cn1nc(SCC(=O)N2c3ccccc3CCc4ccccc24)sc1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J04 compound treatment 0.21 0.00241 0.07 0.209 0.0345 1.91 1.3995 0.7323 3119604 ChemDiv3_005834 CCCCc1ccc(cc1)N/2C(=O)CS\C2=C(\C#N)/S(=O)(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J05 compound treatment 0.194 -0.0136 -0.39 0.168 -0.00648 -0.36 -0.5307 -0.999 3026146 ChemDiv3_005835 CN(C)/C=N/c1c(C)[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J06 compound treatment 0.185 -0.0226 -0.65 0.164 -0.0105 -0.58 -0.8706 -0.9983 3119605 ChemDiv3_005836 Clc1ccc2[nH]c(=O)c(SCC(=O)NCc3ccco3)c(c4ccccc4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J07 compound treatment 0.192 -0.0156 -0.45 0.167 -0.00748 -0.41 -0.6106 -0.9992 1871803 ChemDiv3_005837 CC1CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J08 compound treatment 0.194 -0.0136 -0.39 0.166 -0.00848 -0.47 -0.6089 -0.996 3119606 ChemDiv3_005838 NS(=O)(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J09 compound treatment 0.189 -0.0186 -0.54 0.178 0.00352 0.19 -0.2413 -0.4233 3026147 ChemDiv3_005839 O=C(CSc1nnc2sc3ccccc3n12)N4CCc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J10 compound treatment 0.189 -0.0186 -0.54 0.156 -0.0185 -1.02 -1.1021 -0.9545 3119607 ChemDiv3_005840 COc1cc2CCN3C(=O)CCC(=C3c2cc1OC)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J11 compound treatment 0.191 -0.0166 -0.48 0.176 0.00152 0.08 -0.2788 -0.5742 3026148 ChemDiv3_005841 COc1ccccc1c2nnc(SCC(=O)N3CCc4ccccc4C3)n2CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J12 compound treatment 0.198 -0.00959 -0.28 0.176 0.00152 0.08 -0.1362 -0.4712 3026204 ChemDiv3_005842 CC(C)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)COc3cc(C)c(Cl)c(C)c3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J13 compound treatment 0.182 -0.0256 -0.74 0.188 0.0135 0.75 0.0072 0.0069 3026205 ChemDiv3_005843 CCOc1ccc(cc1)c2cc(c(C#N)c(SCC)n2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J14 compound treatment 0.185 -0.0226 -0.65 0.18 0.00552 0.31 -0.2446 -0.3401 3026206 ChemDiv3_005844 Cc1ccc(cc1)c2nnc(OCc3cccnc3)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J15 compound treatment 0.191 -0.0166 -0.48 0.197 0.0225 1.25 0.5428 0.4067 3026207 ChemDiv3_005845 COc1ccc(NC(=O)CC2SC(=NC2=O)Nc3ccc(OC)cc3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J16 compound treatment 0.198 -0.00959 -0.28 0.21 0.0355 1.97 1.1941 0.6017 1585350 ChemDiv3_005846 Cc1ccc(cc1)C(=O)Cc2cc3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J17 compound treatment 0.161 -0.0466 -1.34 0.141 -0.0335 -1.85 -2.2596 -0.9875 3026208 ChemDiv3_005847 CN(C)CCN=c1cc(oc2ccc(C)cc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J18 compound treatment 0.192 -0.0156 -0.45 0.182 0.00752 0.42 -0.0237 -0.0387 3026209 ChemDiv3_005848 O=C1CS/C(=N/c2ccccn2)/N1C3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J19 compound treatment 0.152 -0.0556 -1.6 0.123 -0.0515 -2.85 -3.1472 -0.963 3119739 ChemDiv3_005849 CN(C)CCN=c1cc(oc2ccc(Cl)cc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J20 compound treatment 0.19 -0.0176 -0.51 0.164 -0.0105 -0.58 -0.7687 -0.9978 1663031 ChemDiv3_005850 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J21 compound treatment 0.209 0.00141 0.04 0.179 0.00452 0.25 0.2054 0.8112 3119740 ChemDiv3_005851 Cc1sc2ncn(CC(=O)O)c(=O)c2c1c3ccc(C)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J22 compound treatment 0.186 -0.0216 -0.62 0.162 -0.0125 -0.69 -0.9285 -0.9987 3119741 ChemDiv3_005852 C[N+]1(CC(=O)OCCCC2CCCCC2)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J23 mock treatment 0.194 -0.0136 -0.39 0.165 -0.00948 -0.52 -0.6481 -0.9897 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 J24 mock treatment 0.207 -5.94E-4 -0.02 0.171 -0.00348 -0.19 -0.1484 -0.7669 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K01 compound treatment 0.21 0.00241 0.07 0.182 0.00752 0.42 0.3431 0.8138 3026210 ChemDiv3_005853 Nc1c(sc2nc(c3CCCCc3c12)C(F)(F)F)C(=O)N4CCc5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K02 compound treatment 0.231 0.0234 0.67 0.222 0.0475 2.63 2.3361 0.8607 3119742 ChemDiv3_005854 OC(=O)CCSc1nc(cc(c1C#N)C(F)(F)F)C2(CC3CC4CC(C3)C2)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K03 compound treatment 0.192 -0.0156 -0.45 0.169 -0.00548 -0.3 -0.5323 -0.9817 1881588 ChemDiv3_005855 Fc1ccc(Cn2cc(NC(=O)c3cnccn3)cn2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K04 compound treatment 0.204 -0.00359 -0.1 0.188 0.0135 0.75 0.4556 0.6034 3119743 ChemDiv3_005856 S=c1[nH]c(N2CCCC2)c3CCCCc3c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K05 compound treatment 0.187 -0.0206 -0.59 0.183 0.00852 0.47 -0.0865 -0.1141 3119744 ChemDiv3_005857 CC(=O)NC1C(=O)N=C(S)N(C1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K06 compound treatment 0.195 -0.0126 -0.36 0.164 -0.0105 -0.58 -0.6668 -0.9745 1344940 ChemDiv3_005858 CCNc1nc(nc(n1)N2CCC(Cc3ccccc3)CC2)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K07 compound treatment 0.187 -0.0206 -0.59 0.168 -0.00648 -0.36 -0.6733 -0.9709 3119745 ChemDiv3_005859 Cc1ccc(cc1)c2n(C)cc3n(C)c(=O)n(C)c(=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K08 compound treatment 0.186 -0.0216 -0.62 0.168 -0.00648 -0.36 -0.6937 -0.9657 3026211 ChemDiv3_005860 COc1ccc(/C=N/n2cnnc2S)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K09 compound treatment 0.194 -0.0136 -0.39 0.177 0.00252 0.14 -0.1786 -0.4294 3119746 ChemDiv3_005861 Cc1cccc(C(CC(=O)N2CCCC2)c3ccccc3)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K10 compound treatment 0.193 -0.0146 -0.42 0.186 0.0115 0.64 0.1532 0.2006 3119747 ChemDiv3_005862 O=C(Nc1ccc(cc1)C(=O)NCC2OCCc3ccccc23)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K11 compound treatment 0.206 -0.00159 -0.05 0.2 0.0255 1.41 0.9659 0.6837 3026212 ChemDiv3_005863 FC(F)(F)c1cc(c2ccccc2)n3c4ccccc4nc3n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K12 compound treatment 0.203 -0.00459 -0.13 0.161 -0.0135 -0.75 -0.6211 -0.8198 3119748 ChemDiv3_005864 C(Cc1ccccc1)Sc2nnc3sc4ccccc4n23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K13 compound treatment 0.175 -0.0326 -0.94 0.174 -4.83E-4 -0.03 -0.6832 -0.7269 3026213 ChemDiv3_005865 NS(=O)(=O)c1ccc(CCNC(=O)Nc2cccc(c2)C(F)(F)F)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K14 compound treatment 0.21 0.00241 0.07 0.263 0.0885 4.9 3.5122 0.717 3119749 ChemDiv3_005866 Brc1ccc(NS(=O)(=O)c2ccc3SC(=O)c4cccc2c34)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K15 compound treatment 0.205 -0.00259 -0.07 0.194 0.0195 1.08 0.7107 0.6566 3026214 ChemDiv3_005867 COC(=O)c1cc2sc3ccccc3c2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K16 compound treatment 0.123 -0.0846 -2.44 0.138 -0.0365 -2.02 -3.1514 -0.9956 3119750 ChemDiv3_005868 CCOC(=O)c1c(oc2c(cc(O)cc12)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K17 compound treatment 0.19 -0.0176 -0.51 0.18 0.00552 0.31 -0.1427 -0.2411 3026215 ChemDiv3_005869 C[N+]1(CCOc2ccccc2)Cc3ccccc3C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K18 compound treatment 0.218 0.0104 0.3 0.195 0.0205 1.14 1.0148 0.8643 3119751 ChemDiv3_005870 C(Cn1c2ccccc2c3nc4ccccc4nc13)Oc5ccccc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K19 compound treatment 0.193 -0.0146 -0.42 0.16 -0.0145 -0.8 -0.8641 -0.9547 3119752 ChemDiv3_005871 CC1(C)Cc2c(CO1)c(=O)n(c3ccccc3)c4ncnc(N)c24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K20 compound treatment 0.195 -0.0126 -0.36 0.185 0.0105 0.58 0.1548 0.2257 1174145 ChemDiv3_005872 Cc1ccccc1NC(=O)CC2SC(=O)N(C2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K21 compound treatment 0.12 -0.0876 -2.52 0.107 -0.0675 -3.73 -4.4254 -0.9818 3119753 ChemDiv3_005873 CC1=NN(C(=O)C1C(=O)c2ccccc2Br)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K22 compound treatment 0.203 -0.00459 -0.13 0.183 0.00852 0.47 0.2396 0.4895 3119754 ChemDiv3_005874 FC(F)(F)C1(N=C(CCC2CCCCC2)Nc3c1c(=O)[nH]c(=O)n3Cc4ccco4)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K23 mock treatment 0.191 -0.0166 -0.48 0.161 -0.0135 -0.75 -0.8657 -0.9769 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 K24 mock treatment 0.208 4.06E-4 0.01 0.175 5.17E-4 0.03 0.0285 0.9222 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L01 compound treatment 0.226 0.0184 0.53 0.209 0.0345 1.91 1.7256 0.8706 3026216 ChemDiv3_005875 Cc1ccc(SCc2cc(=O)nc(NC(=N)Nc3ccccc3)[nH]2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L02 compound treatment 0.178 -0.0296 -0.85 0.148 -0.0265 -1.47 -1.6393 -0.9668 3026217 ChemDiv3_005876 CC1(C)CC(=O)c2cnc(NCc3ccccc3)nc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L03 compound treatment 0.199 -0.00859 -0.25 0.188 0.0135 0.75 0.3537 0.4489 3119755 ChemDiv3_005877 COC(=O)C1=C(C)N/C(=C\c2ccc(cc2)C(C)(C)C)/C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L04 compound treatment 0.189 -0.0186 -0.54 0.169 -0.00548 -0.3 -0.5935 -0.9637 3119756 ChemDiv3_005878 Cn1c(=O)n(C)c2nc(NC3CCCC3)[nH]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L05 compound treatment 0.193 -0.0146 -0.42 0.194 0.0195 1.08 0.4662 0.4022 1476024 ChemDiv3_005879 S=C(CN1CCCC1=S)NCCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L06 compound treatment 0.177 -0.0306 -0.88 0.148 -0.0265 -1.47 -1.6596 -0.9705 3026218 ChemDiv3_005880 CN1CCN(CC1)C(=O)CSc2c(c3ccccc3)c4cc(Cl)ccc4[nH]c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L07 compound treatment 0.195 -0.0126 -0.36 0.172 -0.00248 -0.14 -0.3538 -0.9116 3119757 ChemDiv3_005881 COCc1cc(O)nc(NC(=N)Nc2ccccc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L08 compound treatment 0.236 0.0284 0.82 0.198 0.0235 1.3 1.499 0.9751 3119758 ChemDiv3_005882 OC(C1CCN(CC1)C(=S)NCCc2ccccc2)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L09 compound treatment 0.199 -0.00859 -0.25 0.183 0.00852 0.47 0.1581 0.2969 3026219 ChemDiv3_005883 CC1CCc2cc(F)ccc2N1C(=O)CN3C(=O)c4ccccc4C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L10 compound treatment 0.191 -0.0166 -0.48 0.175 5.17E-4 0.03 -0.318 -0.6636 3119759 ChemDiv3_005884 COc1cc2CCN3CN(CC(=O)O)CC(=C3c2cc1OC)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L11 compound treatment 0.264 0.0564 1.63 0.244 0.0695 3.85 3.8694 0.9266 3026220 ChemDiv3_005885 CC1=CC(C)(C)Nc2ccc(OCC(=O)N3c4ccccc4Sc5ccccc35)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L12 compound treatment 0.232 0.0244 0.7 0.209 0.0345 1.91 1.8479 0.9079 3119760 ChemDiv3_005886 Cc1ccc2c(Cl)c(sc2c1)C(=O)N(Cc3cccs3)C4CCS(=O)(=O)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L13 compound treatment 0.223 0.0154 0.44 0.218 0.0435 2.41 2.0166 0.8236 3119761 ChemDiv3_005887 COc1cc(/C=c/2\sc3nc(nn3c2=O)c4ccccc4C)cc(Br)c1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L14 compound treatment 0.186 -0.0216 -0.62 0.168 -0.00648 -0.36 -0.6937 -0.9657 3026221 ChemDiv3_005888 CCCNC(=O)CN1C(=O)COc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L15 compound treatment 0.251 0.0434 1.25 0.245 0.0705 3.9 3.6436 0.8892 3119762 ChemDiv3_005889 OC(=O)C1Sc2c(sc(=O)n2c3ccccc3)C4C1OC(=O)c5ccc(Br)cc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L16 compound treatment 0.176 -0.0316 -0.91 0.179 0.00452 0.25 -0.4672 -0.4947 1521472 ChemDiv3_005890 COc1ccc(C(=O)Cc2cc3ccccc3oc2=O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L17 compound treatment 0.167 -0.0406 -1.17 0.135 -0.0395 -2.18 -2.3721 -0.9572 3119763 ChemDiv3_005891 Cc1ccc2oc(cc(=NCCO)c2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L18 compound treatment 0.2 -0.00759 -0.22 0.192 0.0175 0.97 0.5306 0.534 1172536 ChemDiv3_005892 CCN(CC)C(=S)SCc1ccc(cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L19 compound treatment 0.159 -0.0486 -1.4 0.13 -0.0445 -2.46 -2.7307 -0.9643 3119764 ChemDiv3_005893 OCCN=c1cc(oc2ccc(Cl)cc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L20 compound treatment 0.187 -0.0206 -0.59 0.145 -0.0295 -1.63 -1.5732 -0.9063 1775901 ChemDiv3_005894 C(C1COC2(CCCCCCCCCCC2)O1)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L21 compound treatment 0.188 -0.0196 -0.56 0.17 -0.00448 -0.25 -0.5747 -0.9318 3119765 ChemDiv3_005895 C(Cn1nnc2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L22 compound treatment 0.191 -0.0166 -0.48 0.16 -0.0145 -0.8 -0.9048 -0.9696 1155501 ChemDiv3_005896 C[N+]1(CC(O)c2ccccc2)CCCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L23 mock treatment 0.202 -0.00559 -0.16 0.167 -0.00748 -0.41 -0.4068 -0.9155 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 L24 mock treatment 0.206 -0.00159 -0.05 0.183 0.00852 0.47 0.3007 0.6352 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M01 compound treatment 0.202 -0.00559 -0.16 0.188 0.0135 0.75 0.4148 0.5422 3119766 ChemDiv3_005897 COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cn2nc(cc2C)C(F)(F)F)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M02 compound treatment 0.219 0.0114 0.33 0.19 0.0155 0.86 0.8396 0.9132 3119767 ChemDiv3_005898 CCCC1C2CC(C)CC=C2C(=C(N)C1(C#N)C#N)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M03 compound treatment 0.217 0.00941 0.27 0.206 0.0315 1.74 1.4248 0.8073 1202157 ChemDiv3_005899 COC(=O)c1c(NC(=O)C2CCCCC2C(=O)O)scc1c3ccc(C)c(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M04 compound treatment 0.212 0.00441 0.13 0.186 0.0115 0.64 0.5404 0.8317 3119768 ChemDiv3_005900 COc1ccc(cc1)C(=O)OC(C)CN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M05 compound treatment 0.2 -0.00759 -0.22 0.171 -0.00348 -0.19 -0.291 -0.998 3119904 ChemDiv3_005901 OC(=O)C1C(C2CCC1C2)C(=O)NCc3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M06 compound treatment 0.193 -0.0146 -0.42 0.186 0.0115 0.64 0.1532 0.2006 3026222 ChemDiv3_005902 Cc1cc(NC(=O)CSc2nccc(O)n2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M07 compound treatment 0.204 -0.00359 -0.1 0.167 -0.00748 -0.41 -0.366 -0.8576 3119905 ChemDiv3_005903 CCc1nc2ccccc2c3nc(NC(=O)C(F)(F)F)nn13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M08 compound treatment 0.2 -0.00759 -0.22 0.172 -0.00248 -0.14 -0.2519 -0.9748 3026223 ChemDiv3_005904 CCOc1ncnc2c3cc4COC(C)(C)Cc4nc3sc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M09 compound treatment 0.198 -0.00959 -0.28 0.18 0.00552 0.31 0.0203 0.0494 3119906 ChemDiv3_005905 OC(=O)CCc1ccc(c2ccccc2)n1CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M10 compound treatment 0.202 -0.00559 -0.16 0.171 -0.00348 -0.19 -0.2503 -0.9961 3119907 ChemDiv3_005906 COc1ccccc1C(CC(=O)NC2CCOC(C)(C)C2)c3ccc(OC(C)C)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M11 compound treatment 0.192 -0.0156 -0.45 0.168 -0.00648 -0.36 -0.5714 -0.9938 1866129 ChemDiv3_005907 CC(=O)Nc1nc(C)cc2c3ccccc3oc(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M12 compound treatment 0.203 -0.00459 -0.13 0.169 -0.00548 -0.3 -0.3081 -0.9309 3026224 ChemDiv3_005908 CSc1nnc2nc(O)cc(N)n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M13 compound treatment 0.182 -0.0256 -0.74 0.229 0.0545 3.02 1.6113 0.5189 3119908 ChemDiv3_005909 Cc1ccc(cc1)C(=O)C(OC(=O)c2c(C)cc(=O)oc2C)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M14 compound treatment 0.192 -0.0156 -0.45 0.183 0.00852 0.47 0.0154 0.0237 3026225 ChemDiv3_005910 CCOC(=O)c1c2-c3ccccc3C(=O)c4c(Cl)ccc([nH]c1=O)c42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M15 compound treatment 0.181 -0.0266 -0.77 0.151 -0.0235 -1.3 -1.4607 -0.9683 1535887 ChemDiv3_005911 Oc1ccc2OC3(CCCC3c2c1)N4CCOCC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M16 compound treatment 0.232 0.0244 0.7 0.254 0.0795 4.4 3.6084 0.8099 3119909 ChemDiv3_005912 CCOC(=O)c1ccc(CC2S/C(=N\c3ccc(CC)cc3)/NC2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M17 compound treatment 0.233 0.0254 0.73 0.277 0.103 5.67 4.5287 0.7918 3026226 ChemDiv3_005913 COc1ccccc1C(CCNS(=O)(=O)c2ccc(C)cc2)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M18 compound treatment 0.246 0.0384 1.11 0.236 0.0615 3.4 3.1895 0.8911 3119910 ChemDiv3_005914 C(COc1ccccc1)Cn2c3ccccc3c4nc5ccccc5nc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M19 compound treatment 0.204 -0.00359 -0.1 0.176 0.00152 0.08 -0.0139 -0.1041 3119911 ChemDiv3_005915 COc1ccc(NC(c2c[nH]c3ccccc23)P4(=S)OCC(C)(C)CO4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M20 compound treatment 0.196 -0.0116 -0.33 0.162 -0.0125 -0.69 -0.7247 -0.9445 1867787 ChemDiv3_005916 O=C1CSC(=O)N1Cc2ccc(CN3C(=O)CSC3=O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M21 compound treatment 0.188 -0.0196 -0.56 0.167 -0.00748 -0.41 -0.6921 -0.9883 3119912 ChemDiv3_005917 Cc1c2OC(C)(C)C(CO)c2c(C)c(OCc3ccccc3)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M22 compound treatment 0.134 -0.0736 -2.12 0.104 -0.0705 -3.9 -4.2575 -0.959 3026227 ChemDiv3_005918 Fc1ccc2OCN(Cc2c1)c3ccccc3F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M23 mock treatment 0.197 -0.0106 -0.31 0.157 -0.0175 -0.97 -0.8999 -0.8872 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 M24 mock treatment 0.197 -0.0106 -0.31 0.202 0.0275 1.52 0.8607 0.5543 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N01 compound treatment 0.2 -0.00759 -0.22 0.217 0.0425 2.35 1.5087 0.6386 3119913 ChemDiv3_005919 CNC1=NC(=O)CC(S1)C(=O)Nc2ccc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N02 compound treatment 0.194 -0.0136 -0.39 0.166 -0.00848 -0.47 -0.6089 -0.996 3026228 ChemDiv3_005920 O=C1CC(Cc2nc(NC3CC3)ncc12)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N03 compound treatment 0.251 0.0434 1.25 0.209 0.0345 1.91 2.2351 0.979 3119914 ChemDiv3_005921 Brc1ccccc1[C@@H]2Nc3ccccc3[C@@H]4C=CC[C@@H]42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N04 compound treatment 0.198 -0.00959 -0.28 0.176 0.00152 0.08 -0.1362 -0.4712 3026281 ChemDiv3_005922 COC(=O)c1ccccc1NC(=C2C(=O)c3ccccc3C2=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N05 compound treatment 0.2 -0.00759 -0.22 0.188 0.0135 0.75 0.3741 0.48 3026282 ChemDiv3_005923 NC(=O)c1c(N)c(C(=S)N)n2CCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N06 compound treatment 0.183 -0.0246 -0.71 0.17 -0.00448 -0.25 -0.6766 -0.901 3026283 ChemDiv3_005924 Cc1ccc(Sc2c(C)c3cc4OCOc4cc3[nH]c2=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N07 compound treatment 0.227 0.0194 0.56 0.241 0.0665 3.68 2.9979 0.8053 3026284 ChemDiv3_005925 Cc1ccccc1CSc2nnc3c4ccccc4[nH]c3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N08 compound treatment 0.186 -0.0216 -0.62 0.175 5.17E-4 0.03 -0.4199 -0.6739 3026285 ChemDiv3_005926 CCOc1ccc(/C=C/2\SC(=NC2=O)N3CCCC3)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N09 compound treatment 0.252 0.0444 1.28 0.24 0.0655 3.63 3.4683 0.9022 3026286 ChemDiv3_005927 COC(=O)c1cc(NC(=O)N2c3ccccc3Sc4ccccc24)cc(c1)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N10 compound treatment 0.24 0.0324 0.93 0.177 0.00252 0.14 0.7589 0.8037 3026287 ChemDiv3_005928 COc1cc2CCN3CN(CC(=C3c2cc1OC)C#N)c4ccc(C)c(C)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N11 compound treatment 0.189 -0.0186 -0.54 0.189 0.0145 0.8 0.189 0.1958 3119915 ChemDiv3_005929 Nc1nc(CSc2nnc([nH]2)c3ccccc3)nc(Nc4ccccc4)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N12 compound treatment 0.207 -5.94E-4 -0.02 0.171 -0.00348 -0.19 -0.1484 -0.7669 3026288 ChemDiv3_005930 O=C(/C=C/c1ccco1)N(Cc2cccs2)C3CCS(=O)(=O)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N13 compound treatment 0.222 0.0144 0.42 0.177 0.00252 0.14 0.3921 0.8953 3119916 ChemDiv3_005931 COc1ccccc1/C=C/C=c/2\sc3nc(nn3c2=O)c4cc(OC)c(OC)c(OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N14 compound treatment 0.217 0.00941 0.27 0.181 0.00652 0.36 0.4467 0.9901 3119917 ChemDiv3_005932 COc1ccc(cc1)C2=NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)/O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N15 compound treatment 0.206 -0.00159 -0.05 0.226 0.0515 2.85 1.9831 0.6956 3026289 ChemDiv3_005933 OC(=O)C1Sc2[nH]c(=O)sc2C3C1C(=O)Oc4cc(O)ccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N16 compound treatment 0.18 -0.0276 -0.8 0.181 0.00652 0.36 -0.3074 -0.352 1496915 ChemDiv3_005934 CCc1ccc(cc1)C(=O)Cc2cc3cccc(OC)c3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N17 compound treatment 0.167 -0.0406 -1.17 0.127 -0.0475 -2.63 -2.685 -0.9336 3026290 ChemDiv3_005935 CCCN=c1cc(oc2ccc(C)cc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N18 compound treatment 0.225 0.0174 0.5 0.222 0.0475 2.63 2.2138 0.8271 3119918 ChemDiv3_005936 CC(C)c1ccc(NCc2nc(no2)c3ccc(Cl)cc3Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N19 compound treatment 0.151 -0.0566 -1.63 0.112 -0.0625 -3.46 -3.598 -0.9412 3026291 ChemDiv3_005937 CC(O)CN=c1cc(oc2ccc(Cl)cc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N20 compound treatment 0.191 -0.0166 -0.48 0.165 -0.00948 -0.52 -0.7092 -0.9989 1639224 ChemDiv3_005938 C[N+]1(CCCCC1)C2CCC3CCC2C3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N21 compound treatment 0.203 -0.00459 -0.13 0.17 -0.00448 -0.25 -0.269 -0.9568 3026292 ChemDiv3_005939 Fc1ccc(Cn2nnc3ccccc23)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N22 compound treatment 0.19 -0.0176 -0.51 0.172 -0.00248 -0.14 -0.4557 -0.8674 3119919 ChemDiv3_005940 CC1(C)CCCC2=C1CC3C(C2)C(=O)N(CCC[N+](C)(C)C)C3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N23 mock treatment 0.206 -0.00159 -0.05 0.175 5.17E-4 0.03 -0.0122 -0.2263 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 N24 mock treatment 0.21 0.00241 0.07 0.188 0.0135 0.75 0.5779 0.7694 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O01 compound treatment 0.242 0.0344 0.99 0.186 0.0115 0.64 1.1518 0.9771 3026293 ChemDiv3_005941 Cc1cc(nn1C(=O)c2cccnc2Cl)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O02 compound treatment 0.257 0.0494 1.42 0.231 0.0565 3.13 3.2181 0.9366 3119920 ChemDiv3_005942 COc1ccc(cc1OC)c2ccc3c(N)c(sc3n2)C(=O)Nc4cccc(c4)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O03 compound treatment 0.235 0.0274 0.79 0.213 0.0385 2.13 2.0655 0.9088 1881926 ChemDiv3_005943 CC1CCc2c(C(=O)N)c(NC(=O)C3c4ccccc4Oc5ccccc35)sc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O04 compound treatment 0.206 -0.00159 -0.05 0.177 0.00252 0.14 0.066 0.45 3026294 ChemDiv3_005944 COc1ccc(cc1)C(=O)OCC[N+]2(C)CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O05 compound treatment 0.21 0.00241 0.07 0.185 0.0105 0.58 0.4605 0.7858 3119921 ChemDiv3_005945 O=C(NC1CCCc2ccccc12)C3c4ccccc4Oc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O06 compound treatment 0.152 -0.0556 -1.6 0.151 -0.0235 -1.3 -2.0518 -0.9946 3026295 ChemDiv3_005946 CCC(Sc1nc(C)cc(=O)[nH]1)C(=O)Nc2ccc(Cl)cn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O07 compound treatment 0.188 -0.0196 -0.56 0.174 -4.83E-4 -0.03 -0.4182 -0.7397 3119922 ChemDiv3_005947 Cc1ccc(cc1)c2nnc(NC(=O)c3cc4c5ccccc5[nH]c4c(C)n3)s2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O08 compound treatment 0.231 0.0234 0.67 0.228 0.0535 2.96 2.5708 0.8465 1570877 ChemDiv3_005948 Oc1ccc(cc1)N2Cc3ccccc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O09 compound treatment 0.212 0.00441 0.13 0.199 0.0245 1.36 1.049 0.7699 3119923 ChemDiv3_005949 COC(=O)c1cccc(c1)n2c(CCC(=O)O)ccc2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O10 compound treatment 0.205 -0.00259 -0.07 0.185 0.0105 0.58 0.3586 0.6112 3026296 ChemDiv3_005950 OC(=O)CCSc1nnc2sc3ccccc3n12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O11 compound treatment 0.19 -0.0176 -0.51 0.171 -0.00348 -0.19 -0.4948 -0.9122 3119924 ChemDiv3_005951 CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCC(Cc3ccccc3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O12 compound treatment 0.212 0.00441 0.13 0.176 0.00152 0.08 0.1492 0.9798 3026297 ChemDiv3_005952 COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O13 compound treatment 0.183 -0.0246 -0.71 0.174 -4.83E-4 -0.03 -0.5201 -0.7332 3119925 ChemDiv3_005953 Cn1c(=O)n(C)c2cc(CN)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O14 compound treatment 0.211 0.00341 0.1 0.194 0.0195 1.08 0.833 0.7682 1875868 ChemDiv3_005954 COC(=O)c1c2C(=O)c3ccccc3C(=O)c2n4ccc(C)cc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O15 compound treatment 0.202 -0.00559 -0.16 0.284 0.11 6.06 4.1707 0.688 3119926 ChemDiv3_005955 CCOC(=O)C1=CC2C(OC1=O)C=Cc3cc(Br)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O16 compound treatment 0.193 -0.0146 -0.42 0.182 0.00752 0.42 -0.0033 -0.0056 3119927 ChemDiv3_005956 CCC1(C)Cc2ccccc2-c3c1c(=O)n(c4ccc(C)cc4)c5nncn35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O17 compound treatment 0.198 -0.00959 -0.28 0.191 0.0165 0.91 0.4507 0.472 1224060 ChemDiv3_005957 CN(C)c1ccc(CN(CCC(c2ccco2)c3ccccc3)C(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O18 compound treatment 0.222 0.0144 0.42 0.229 0.0545 3.02 2.4265 0.7969 1699767 ChemDiv3_005958 Cc1ccc(cc1)N(CC(=O)N)C2SC(=O)N(C2=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O19 compound treatment 0.191 -0.0166 -0.48 0.172 -0.00248 -0.14 -0.4353 -0.8748 3026298 ChemDiv3_005959 COc1ccc(NC(=O)OC(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O20 compound treatment 0.195 -0.0126 -0.36 0.171 -0.00348 -0.19 -0.3929 -0.9561 1867846 ChemDiv3_005960 OC(=O)CCN1C(=O)SC(Nc2ccccc2)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O21 compound treatment 0.202 -0.00559 -0.16 0.165 -0.00948 -0.52 -0.485 -0.8836 3026299 ChemDiv3_005961 N=C1NC(=O)C(CC(=O)Nc2ccccc2)S1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O22 compound treatment 0.187 -0.0206 -0.59 0.161 -0.0135 -0.75 -0.9472 -0.9936 1514101 ChemDiv3_005962 O=C1NC(C2=C(N1)c3ccccc3CC2)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O23 mock treatment 0.197 -0.0106 -0.31 0.161 -0.0135 -0.75 -0.7434 -0.9223 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 O24 mock treatment 0.225 0.0174 0.5 0.204 0.0295 1.63 1.5096 0.8836 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P01 compound treatment 0.295 0.0874 2.52 0.271 0.0965 5.34 5.5575 0.9412 3120069 ChemDiv3_005963 COc1ccc(CNC(=O)C2CC(=O)N=C(N)S2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P02 compound treatment 0.212 0.00441 0.13 0.19 0.0155 0.86 0.6969 0.803 3026300 ChemDiv3_005964 COc1ccc(cc1)C2CC(=O)c3cnc(NCCc4ccccc4)nc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P03 compound treatment 0.294 0.0864 2.49 0.271 0.0965 5.34 5.5372 0.9397 3120070 ChemDiv3_005965 C1SCC1Oc2cccc(c2)[C@@H]3Nc4ccccc4[C@@H]5C=CC[C@@H]53 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P04 compound treatment 0.214 0.00641 0.18 0.189 0.0145 0.8 0.6985 0.8475 3120071 ChemDiv3_005966 COc1cc(OC)nc(NC2OC(=O)c3ccccc23)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P05 compound treatment 0.283 0.0754 2.17 0.182 0.00752 0.42 1.8309 0.8274 1615557 ChemDiv3_005967 Oc1cc(nc(Nc2nc3ccccc3o2)n1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P06 compound treatment 0.169 -0.0386 -1.11 0.165 -0.00948 -0.52 -1.1576 -0.9412 3120072 ChemDiv3_005968 CCn1c(SCc2nc3ccccc3[nH]2)nc4cc(ccc4c1=O)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P07 compound treatment 0.286 0.0784 2.26 0.226 0.0515 2.85 3.6135 0.9934 1279174 ChemDiv3_005969 O=C(CSc1nc2ccccc2o1)Nc3ccc(Oc4ccccc4)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P08 compound treatment 0.217 0.00941 0.27 0.207 0.0325 1.8 1.4639 0.8046 3120073 ChemDiv3_005970 CN(C)c1ccc(cc1)C(=S)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P09 compound treatment 0.229 0.0214 0.62 0.197 0.0225 1.25 1.3172 0.9475 3026301 ChemDiv3_005971 Cc1nc(SC(C(=O)c2ccccc2)c3ccccc3)nc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P10 compound treatment 0.203 -0.00459 -0.13 0.167 -0.00748 -0.41 -0.3864 -0.8889 3120074 ChemDiv3_005972 COc1cc2CCN3CN(CCc4ccccc4)CC(=C3c2cc1OC)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P11 compound treatment 0.213 0.00541 0.16 0.187 0.0125 0.69 0.5999 0.8451 3120075 ChemDiv3_005973 COC(=O)Cc1cc(=O)nc(/N=C(\N)/Nc2ccccc2)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P12 compound treatment 0.21 0.00241 0.07 0.211 0.0365 2.02 1.4777 0.7309 3026302 ChemDiv3_005974 Cc1ccc(cc1CNC(=O)Nc2ccccc2)c3nn(C)c(=O)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P13 compound treatment 0.202 -0.00559 -0.16 0.182 0.00752 0.42 0.1801 0.4037 3120076 ChemDiv3_005975 Cc1cccc(c1)c2nc3s/c(=C\C4=Cc5ccccc5OC4)/c(=O)n3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P14 compound treatment 0.215 0.00741 0.21 0.204 0.0295 1.63 1.3058 0.7928 3026303 ChemDiv3_005976 COc1ccc(cc1)C2=NC(=O)/C(=C\c3cccc(F)c3)/O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P15 compound treatment 0.208 4.06E-4 0.01 0.202 0.0275 1.52 1.0849 0.7125 3120077 ChemDiv3_005977 OC(=O)CC1S/C(=N/c2cccc(c2)C(F)(F)F)/NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P16 compound treatment 0.251 0.0434 1.25 0.297 0.123 6.78 5.678 0.8237 1557885 ChemDiv3_005978 Brc1ccc(Cn2c(nc3ccccc23)S(=O)(=O)Cc4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P17 compound treatment 0.158 -0.0496 -1.43 0.117 -0.0575 -3.18 -3.2597 -0.9348 3120078 ChemDiv3_005979 Clc1ccc2oc(cc(=NCc3cccnc3)c2c1)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P18 compound treatment 0.2 -0.00759 -0.22 0.195 0.0205 1.14 0.648 0.5605 3120079 ChemDiv3_005980 COc1ccccc1N2C(=O)CCC2(C#N)c3ccc(OCc4ccccc4)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P19 compound treatment 0.155 -0.0526 -1.52 0.149 -0.0255 -1.41 -2.0689 -0.9993 3026304 ChemDiv3_005981 Oc1ccc(/N=c/2\cc(oc3ccc(Cl)cc23)c4ccccc4)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P20 compound treatment 0.185 -0.0226 -0.65 0.17 -0.00448 -0.25 -0.6359 -0.9125 3120080 ChemDiv3_005982 CC1=NNC(C1)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P21 compound treatment 0.223 0.0154 0.44 0.209 0.0345 1.91 1.6644 0.8489 3120081 ChemDiv3_005983 CCOC(=O)c1c(NC(=O)Cn2nnc3sc4CC(C)CCc4c3c2=O)sc5CCCCc15 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P22 compound treatment 0.193 -0.0146 -0.42 0.192 0.0175 0.97 0.3879 0.3671 1635015 ChemDiv3_005984 COC(=O)c1ccc(C[N+]2(C)CCCCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P23 mock treatment 0.227 0.0194 0.56 0.215 0.0405 2.24 1.9807 0.8573 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2017 P24 mock treatment 0.252 0.0444 1.28 0.243 0.0685 3.79 3.5857 0.8961 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A01 mock treatment 0.19 5.31E-4 0.02 0.197 0.00641 0.35 0.2615 0.737 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A02 mock treatment 0.193 0.00353 0.1 0.203 0.0124 0.69 0.5574 0.8032 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A03 compound treatment 0.174 -0.0155 -0.45 0.171 -0.0196 -1.08 -1.0818 -0.9229 1030891 SPBio_000321 Cc1cc(=O)oc2c(O)c(O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A04 compound treatment 0.19 5.31E-4 0.02 0.192 0.00141 0.08 0.0658 0.8303 1109169 SPBio_000322 COc1ccc2c(=O)c(coc2c1)c3cc4OCOc4cc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A05 compound treatment 0.195 0.00553 0.16 0.196 0.00541 0.3 0.3242 0.9566 1552436 SPBio_000323 COc1ccc(cc1)c2cc(=O)c3cc(OC)ccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A06 compound treatment 0.191 0.00153 0.04 0.189 -0.00159 -0.09 -0.0311 -0.3159 2060405 SPBio_000324 CC1(C)[C@H](CC(=O)O)[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]3(O)C[C@@H](C1=O)C2=O)c5ccoc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A07 compound treatment 0.18 -0.00947 -0.27 0.187 -0.00359 -0.2 -0.3336 -0.9879 2060323 SPBio_000325 COc1ccccc1c2cc(=O)c3c(OC)cccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A08 compound treatment 0.19 5.31E-4 0.02 0.202 0.0114 0.63 0.4571 0.724 2060179 SPBio_000326 COc1cccc2c1CCC3CC(=O)CC[C@@]32C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A09 compound treatment 0.191 0.00153 0.04 0.183 -0.00759 -0.42 -0.2659 -0.6294 1499608 SPBio_000327 COc1ccc2c(=O)cc(oc2c1)c3ccccc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A10 compound treatment 0.193 0.00353 0.1 0.183 -0.00759 -0.42 -0.2251 -0.5208 3077346 SPBio_000328 COC(=O)c1c(C)cc(OC)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A11 compound treatment 0.176 -0.0135 -0.39 0.176 -0.0146 -0.81 -0.8455 -0.9437 777 SPBio_000329 Oc1ccc(cc1)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A12 compound treatment 0.195 0.00553 0.16 0.179 -0.0116 -0.64 -0.3409 -0.5157 1009851 SPBio_000330 O=C1c2ccccc2C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A13 compound treatment 0.187 -0.00247 -0.07 0.181 -0.00959 -0.53 -0.4257 -0.7948 2060418 SPBio_000331 COc1ccccc1c2cc(=O)c3cccc(OC)c3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A14 compound treatment 0.193 0.00353 0.1 0.187 -0.00359 -0.2 -0.0686 -0.3073 2060380 SPBio_000332 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A15 compound treatment 0.186 -0.00347 -0.1 0.18 -0.0106 -0.59 -0.4852 -0.8159 2060322 SPBio_000333 COc1ccc2c(=O)c(OC)c(oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A16 compound treatment 0.194 0.00453 0.13 0.178 -0.0126 -0.7 -0.4004 -0.5647 2579 SPBio_000334 OCCSCCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A17 compound treatment 0.212 0.0225 0.65 0.207 0.0164 0.91 1.1011 0.9865 3173852 SPBio_000335 COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)C(O)[C@H](O)C3O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc2O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A18 compound treatment 0.125 -0.0645 -1.86 0.127 -0.0636 -3.52 -3.802 -0.9555 3173468 SPBio_000336 COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A19 compound treatment 0.212 0.0225 0.65 0.201 0.0104 0.58 0.8663 0.9982 3177315 SPBio_000337 CC1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)c4ccc(O)c(O)c4)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A20 compound treatment 0.204 0.0145 0.42 0.205 0.0144 0.8 0.8598 0.9549 1445 SPBio_000338 C/C=C(/C)\C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]2(C[C@@]5(O)[C@@H]6CN7C[C@@H](C)CC[C@H]7[C@@](C)(O)[C@@]6(O)[C@@H](O)C[C@@]45O)O[C@@]31O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A21 compound treatment 0.191 0.00153 0.04 0.181 -0.00959 -0.53 -0.3441 -0.6461 976 SPBio_000339 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A22 compound treatment 0.196 0.00653 0.19 0.183 -0.00759 -0.42 -0.164 -0.3562 1112405 SPBio_000340 COc1cc2OCOc2cc1c3cc4cc5ccoc5cc4oc3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A23 mock treatment 0.194 0.00453 0.13 0.179 -0.0116 -0.64 -0.3612 -0.5518 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 A24 mock treatment 0.204 0.0145 0.42 0.207 0.0164 0.91 0.938 0.9383 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B01 mock treatment 0.207 0.0175 0.51 0.199 0.00841 0.47 0.6862 0.9991 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B02 mock treatment 0.195 0.00553 0.16 0.191 4.06E-4 0.02 0.1286 0.7989 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B03 compound treatment 0.209 0.0195 0.56 0.201 0.0104 0.58 0.8052 0.9999 1011006 SPBio_000341 O=C1C=CC(=O)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B04 compound treatment 0.191 0.00153 0.04 0.197 0.00641 0.35 0.2818 0.7891 3172845 SPBio_000342 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B05 compound treatment 0.195 0.00553 0.16 0.203 0.0124 0.69 0.5981 0.8487 1000322 SPBio_000343 CCOC(=O)[C@H](CCc1ccccc1)N[C@H]2CCc3ccccc3N(CC(=O)O)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B06 compound treatment 0.167 -0.0225 -0.65 0.176 -0.0146 -0.81 -1.0289 -0.994 2060143 SPBio_000344 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B07 compound treatment 0.186 -0.00347 -0.1 0.192 0.00141 0.08 -0.0157 -0.1237 1001496 SPBio_000345 NC(=O)N1c2ccccc2CC(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B08 compound treatment 0.193 0.00353 0.1 0.194 0.00341 0.19 0.2052 0.9582 1046 SPBio_000346 CC1C2C(CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC(=O)[C@]23C)OC61CCC(C)CO6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B09 compound treatment 0.192 0.00253 0.07 0.194 0.00341 0.19 0.1849 0.9147 3198312 SPBio_000347 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@]51CCC(=O)O5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B10 compound treatment 0.199 0.00953 0.27 0.19 -5.94E-4 -0.03 0.171 0.6181 2060339 SPBio_000348 COc1cc2N3C4[C@H]5[C@H]6C[C@@H]7N(CC[C@@]74c2cc1OC)CC6=CCOC5CC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B11 compound treatment 0.233 0.0435 1.25 0.231 0.0404 2.24 2.468 0.9627 2069295 SPBio_000349 CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc4ccc(cc4)c5ccccc5c6nnn[nH]6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B12 compound treatment 0.162 -0.0275 -0.79 0.195 0.00441 0.24 -0.3874 -0.4677 3059432 SPBio_000350 CC(C)CCCC(C)[C@H]1CCC2C3C(CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B13 compound treatment 0.196 0.00653 0.19 0.203 0.0124 0.69 0.6185 0.8689 3480246 SPBio_000351 CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B14 compound treatment 0.187 -0.00247 -0.07 0.194 0.00341 0.19 0.083 0.4118 2060325 SPBio_000352 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B15 compound treatment 0.195 0.00553 0.16 0.198 0.00741 0.41 0.4025 0.9154 1001366 SPBio_000353 COc1c(N2CCNC(C)C2)c(F)cc3c(=O)c(cn(C4CC4)c13)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B16 compound treatment 0.195 0.00553 0.16 0.196 0.00541 0.3 0.3242 0.9566 2060251 SPBio_000354 NCC(N)C(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B17 compound treatment 0.217 0.0275 0.79 0.226 0.0354 1.96 1.9463 0.9209 3198313 SPBio_000355 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5[C@H](O)C[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B18 compound treatment 0.179 -0.0105 -0.3 0.182 -0.00859 -0.48 -0.5496 -0.9759 297849 SPBio_000356 COc1ccc2c(c1)[nH]c3c(C)nccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B19 compound treatment 0.196 0.00653 0.19 0.193 0.00241 0.13 0.2273 0.9856 1001346 SPBio_000357 OC(CC[C@@H]1[C@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B20 compound treatment 0.189 -4.69E-4 -0.01 0.186 -0.00459 -0.25 -0.1893 -0.7436 2060051 SPBio_000358 Cc1cc(=O)c2c(O)cc(O)c(C)c2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B21 compound treatment 0.19 5.31E-4 0.02 0.192 0.00141 0.08 0.0658 0.8303 1333 SPBio_000359 CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B22 compound treatment 0.185 -0.00447 -0.13 0.181 -0.00959 -0.53 -0.4664 -0.8539 956 SPBio_000360 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B23 mock treatment 0.19 5.31E-4 0.02 0.192 0.00141 0.08 0.0658 0.8303 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 B24 mock treatment 0.199 0.00953 0.27 0.205 0.0144 0.8 0.7579 0.8989 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C01 mock treatment 0.182 -0.00747 -0.22 0.185 -0.00559 -0.31 -0.3711 -0.9843 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C02 mock treatment 0.179 -0.0105 -0.3 0.187 -0.00359 -0.2 -0.354 -0.9795 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C03 compound treatment 0.186 -0.00347 -0.1 0.188 -0.00259 -0.14 -0.1722 -0.9844 2060213 SPBio_000361 CC1(C)C2CC(=O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)[C@H]6O[C@H]6C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C04 compound treatment 0.172 -0.0175 -0.5 0.176 -0.0146 -0.81 -0.927 -0.9742 1530 SPBio_000362 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C05 compound treatment 0.182 -0.00747 -0.22 0.192 0.00141 0.08 -0.0972 -0.4246 3173352 SPBio_000363 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C06 compound treatment 0.181 -0.00847 -0.24 0.178 -0.0126 -0.7 -0.6653 -0.9011 2060407 SPBio_000364 COc1ccc(/C=C/C(=O)O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C07 compound treatment 0.184 -0.00547 -0.16 0.179 -0.0116 -0.64 -0.5651 -0.8554 2060232 SPBio_000365 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]13C)c5ccoc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C08 compound treatment 0.181 -0.00847 -0.24 0.185 -0.00559 -0.31 -0.3914 -0.9931 2060504 SPBio_000366 Cc1cc(O)c(C)c(O)c1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C09 compound treatment 0.184 -0.00547 -0.16 0.188 -0.00259 -0.14 -0.2129 -0.9989 2060233 SPBio_000367 COC(=O)C[C@H]1C(C)(C)[C@H](O)[C@@H]2CC3=C4CC(O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C10 compound treatment 0.185 -0.00447 -0.13 0.186 -0.00459 -0.25 -0.2708 -0.9504 2060400 SPBio_000368 CC(C)c1ccc2c(CCC3[C@](C)(CN)CCC[C@@]32C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C11 compound treatment 0.19 5.31E-4 0.02 0.188 -0.00259 -0.14 -0.0907 -0.6281 2060235 SPBio_000369 CC(=O)O[C@@H]1CC2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]2(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C5[C@]14C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C12 compound treatment 0.176 -0.0135 -0.39 0.179 -0.0116 -0.64 -0.7281 -0.9711 2060317 SPBio_000370 COc1cc(OC)c2c(OC)c(c3ccc4OCOc4c3)c(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C13 compound treatment 0.18 -0.00947 -0.27 0.183 -0.00759 -0.42 -0.4901 -0.9782 2060237 SPBio_000371 CC(=O)O[C@@H]1C[C@H](OC(=O)C)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)C(=O)O)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C14 compound treatment 0.162 -0.0275 -0.79 0.169 -0.0216 -1.19 -1.4047 -0.98 891 SPBio_000372 CC(=O)OCC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C15 compound treatment 0.178 -0.0115 -0.33 0.174 -0.0166 -0.92 -0.883 -0.9048 2060240 SPBio_000373 CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=C[C@]4(C)C(CC1)[C@@]32C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C16 compound treatment 0.176 -0.0135 -0.39 0.182 -0.00859 -0.48 -0.6107 -0.9949 2060458 SPBio_000374 CC(=O)Oc1cccc(C(=O)O)c1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C17 compound treatment 0.184 -0.00547 -0.16 0.182 -0.00859 -0.48 -0.4477 -0.8937 2060241 SPBio_000375 CC1(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C=C43)c5ccoc5)[C@@]2(C)CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C18 compound treatment 0.18 -0.00947 -0.27 0.182 -0.00859 -0.48 -0.5292 -0.9653 3172856 SPBio_000376 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4C(C32)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C19 compound treatment 0.177 -0.0125 -0.36 0.186 -0.00459 -0.25 -0.4338 -0.9856 2060026 SPBio_000377 COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3C(CC[C@@]4(C)[C@@H](OC(=O)CC34)c5ccoc5)[C@@]1(C)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C20 compound treatment 0.178 -0.0115 -0.33 0.172 -0.0186 -1.03 -0.9612 -0.8895 1010689 SPBio_000378 COc1cc(CC=C)c(OC)c2OCOc21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C21 compound treatment 0.186 -0.00347 -0.1 0.184 -0.00659 -0.36 -0.3287 -0.8688 2060086 SPBio_000379 CCC(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H](OC(=O)CC32OC4(C)OC53[C@H](OC(=O)C(C)C)[C@@]6(O)[C@@H](OC(=O)C7(C)OC7C)[C@@]8(C)C[C@]6(O)[C@@](C)([C@H]8CC(=O)OC)C15O4)c9ccoc9 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C22 compound treatment 0.177 -0.0125 -0.36 0.176 -0.0146 -0.81 -0.8251 -0.9335 1000142 SPBio_000380 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C23 mock treatment 0.182 -0.00747 -0.22 0.174 -0.0166 -0.92 -0.8014 -0.8499 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 C24 mock treatment 0.18 -0.00947 -0.27 0.18 -0.0106 -0.59 -0.6074 -0.9395 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D01 mock treatment 0.185 -0.00447 -0.13 0.208 0.0174 0.96 0.5899 0.6071 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D02 mock treatment 0.186 -0.00347 -0.1 0.189 -0.00159 -0.09 -0.133 -0.998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D03 compound treatment 0.203 0.0135 0.39 0.19 -5.94E-4 -0.03 0.2525 0.6453 3078456 SPBio_000381 CC(=CCC[C@](C)(O)C1CCC(=CC1)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D04 compound treatment 0.193 0.00353 0.1 0.18 -0.0106 -0.59 -0.3425 -0.5757 2060067 SPBio_000382 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C=C[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D05 compound treatment 0.181 -0.00847 -0.24 0.182 -0.00859 -0.48 -0.5088 -0.952 1002856 SPBio_000383 CCC(C(=O)N)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D06 compound treatment 0.194 0.00453 0.13 0.19 -5.94E-4 -0.03 0.0691 0.5133 3174120 SPBio_000384 CCCCCCCCCCCC[C@@H]([C@@H](C)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D07 compound treatment 0.163 -0.0265 -0.76 0.175 -0.0156 -0.86 -1.1495 -0.9981 3078457 SPBio_000385 CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D08 compound treatment 0.184 -0.00547 -0.16 0.184 -0.00659 -0.36 -0.3694 -0.9296 1000219 SPBio_000386 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D09 compound treatment 0.179 -0.0105 -0.3 0.186 -0.00459 -0.25 -0.3931 -0.9964 2069284 SPBio_000387 COc1ccc2cc(ccc2c1)[C@H](C)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D10 compound treatment 0.191 0.00153 0.04 0.18 -0.0106 -0.59 -0.3833 -0.652 3177312 SPBio_000388 CC(C)CCCC(C)C1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D11 compound treatment 0.19 5.31E-4 0.02 0.187 -0.00359 -0.2 -0.1298 -0.6507 1377 SPBio_000389 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D12 compound treatment 0.18 -0.00947 -0.27 0.181 -0.00959 -0.53 -0.5683 -0.9522 1064620 SPBio_000390 COC1=CC23CCCN3CCc4cc5OCOc5cc4C2C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D13 compound treatment 0.172 -0.0175 -0.5 0.197 0.00641 0.35 -0.1054 -0.1712 1079 SPBio_000391 N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D14 compound treatment 0.179 -0.0105 -0.3 0.175 -0.0156 -0.86 -0.8234 -0.9009 1000141 SPBio_000392 OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D15 compound treatment 0.184 -0.00547 -0.16 0.173 -0.0176 -0.97 -0.7998 -0.811 2060414 SPBio_000393 OC(=O)c1nc2cc(Cl)c(Cl)cc2nc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D16 compound treatment 0.148 -0.0415 -1.2 0.151 -0.0396 -2.19 -2.3942 -0.9594 2060229 SPBio_000394 Oc1cc(OC(=O)c2cc(O)c(O)c(O)c2)c3C[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](Oc3c1)c5cc(O)c(O)c(O)c5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D17 compound treatment 0.188 -0.00147 -0.04 0.184 -0.00659 -0.36 -0.2879 -0.7839 1000393 SPBio_000395 CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D18 compound treatment 0.19 5.31E-4 0.02 0.187 -0.00359 -0.2 -0.1298 -0.6507 2060137 SPBio_000396 COc1ccc(cc1)c2coc3c(OC)c(OC)cc(OC)c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D19 compound treatment 0.181 -0.00847 -0.24 0.179 -0.0116 -0.64 -0.6262 -0.9124 3055414 SPBio_000397 OC[C@@H]1CCCN2CCCC[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D20 compound treatment 0.194 0.00453 0.13 0.196 0.00541 0.3 0.3039 0.931 2060196 SPBio_000398 COc1cc2OCC3Oc4cc5OC(C)(C)C=Cc5c(O)c4C(=O)C3c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D21 compound treatment 0.186 -0.00347 -0.1 0.179 -0.0116 -0.64 -0.5243 -0.8076 2060489 SPBio_000399 C/C=C(/C)\C(=O)O[C@@H]1Cc2c(OC1(C)C)ccc3ccc(=O)oc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D22 compound treatment 0.186 -0.00347 -0.1 0.185 -0.00559 -0.31 -0.2895 -0.8902 3078459 SPBio_000400 CCN(CCCc1ccccc1)CCCc2ccccc2.CC(CC(=O)O)(CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D23 mock treatment 0.19 5.31E-4 0.02 0.18 -0.0106 -0.59 -0.4036 -0.6884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 D24 mock treatment 0.185 -0.00447 -0.13 0.184 -0.00659 -0.36 -0.349 -0.9022 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E01 mock treatment 0.198 0.00853 0.25 0.204 0.0134 0.74 0.6984 0.8937 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E02 mock treatment 0.19 5.31E-4 0.02 0.195 0.00441 0.24 0.1832 0.75 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E03 compound treatment 0.192 0.00253 0.07 0.197 0.00641 0.35 0.3022 0.8351 2060027 SPBio_000401 CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E04 compound treatment 0.163 -0.0265 -0.76 0.133 -0.0576 -3.19 -2.7927 -0.8523 2060441 SPBio_000402 OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E05 compound treatment 0.206 0.0165 0.48 0.198 0.00741 0.41 0.6267 0.9972 2060029 SPBio_000403 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E06 compound treatment 0.19 5.31E-4 0.02 0.194 0.00341 0.19 0.1441 0.762 2060452 SPBio_000404 CC1(C)O[C@@H]2C[C@](O)(C[C@@H](O)[C@@H]2O1)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E07 compound treatment 0.189 -4.69E-4 -0.01 0.198 0.00741 0.41 0.2802 0.6834 3173368 SPBio_000405 O=C1CC[C@]2(/C=C/C(=O)NCCCCNCCCNC(=O)\C=C\c3ccc4O[C@@H]2C1)c4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E08 compound treatment 0.178 -0.0115 -0.33 0.194 0.00341 0.19 -0.1005 -0.2641 2060411 SPBio_000406 O[C@H]1Cc2ccc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E09 compound treatment 0.185 -0.00447 -0.13 0.194 0.00341 0.19 0.0422 0.1848 2060039 SPBio_000407 CC(=CCc1c(O)cc2oc(C)cc(=O)c2c1O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E10 compound treatment 0.186 -0.00347 -0.1 0.18 -0.0106 -0.59 -0.4852 -0.8159 2060392 SPBio_000408 CCOc1ccc(cc1)C(=O)c2ccc(O)c(O)c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E11 compound treatment 0.194 0.00453 0.13 0.195 0.00441 0.24 0.2647 0.9572 2060056 SPBio_000409 COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E12 compound treatment 0.209 0.0195 0.56 0.212 0.0214 1.18 1.2356 0.9422 2069228 SPBio_000410 COc1ccc2oc3ccccc3c(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E13 compound treatment 0.183 -0.00647 -0.19 0.195 0.00441 0.24 0.0406 0.1321 2060061 SPBio_000411 Cc1cc(=O)c2c(O)c3CCC(C)(C)Oc3cc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E14 compound treatment 0.187 -0.00247 -0.07 0.178 -0.0126 -0.7 -0.543 -0.7753 1050711 SPBio_000412 COc1cc(OC)cc(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E15 compound treatment 0.189 -4.69E-4 -0.01 0.201 0.0104 0.58 0.3976 0.6903 3058621 SPBio_000413 C[C@H]1C2[C@H](C[C@H]3C4CC=C5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CC[C@@H](C)CN6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E16 compound treatment 0.207 0.0175 0.51 0.208 0.0174 0.96 1.0383 0.9547 973 SPBio_000414 COc1ccc(cc1)C2C(=O)c3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E17 compound treatment 0.189 -4.69E-4 -0.01 0.176 -0.0146 -0.81 -0.5805 -0.7188 2060161 SPBio_000415 CC(=C)[C@H]1COc2cc3oc(=O)ccc3cc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E18 compound treatment 0.241 0.0515 1.49 0.227 0.0364 2.01 2.4746 0.9888 360 SPBio_000416 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E19 compound treatment 0.191 0.00153 0.04 0.182 -0.00859 -0.48 -0.305 -0.6387 1352641 SPBio_000417 COc1c2ccoc2nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E20 compound treatment 0.181 -0.00847 -0.24 0.179 -0.0116 -0.64 -0.6262 -0.9124 2060502 SPBio_000418 COc1cc(cc(OC)c1O)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E21 compound treatment 0.19 5.31E-4 0.02 0.185 -0.00559 -0.31 -0.208 -0.6713 2060295 SPBio_000419 CC(C)C1COc2cc3oc(=O)ccc3cc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E22 compound treatment 0.136 -0.0535 -1.54 0.104 -0.0866 -4.79 -4.4776 -0.8897 862 SPBio_000420 CCCCCCCCCCCCCCCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E23 mock treatment 0.184 -0.00547 -0.16 0.182 -0.00859 -0.48 -0.4477 -0.8937 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 E24 mock treatment 0.194 0.00453 0.13 0.195 0.00441 0.24 0.2647 0.9572 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F01 mock treatment 0.187 -0.00247 -0.07 0.198 0.00741 0.41 0.2394 0.5757 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F02 mock treatment 0.187 -0.00247 -0.07 0.19 -5.94E-4 -0.03 -0.0735 -0.9384 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F03 compound treatment 0.209 0.0195 0.56 0.205 0.0144 0.8 0.9617 0.9855 1140 SPBio_000421 CC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F04 compound treatment 0.209 0.0195 0.56 0.209 0.0184 1.02 1.1182 0.9609 3198317 SPBio_000422 CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](C[C@@H]3CCCC[C@@H]32)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F05 compound treatment 0.189 -4.69E-4 -0.01 0.191 4.06E-4 0.02 0.0063 0.2418 3173234 SPBio_000423 Cn1c(=O)[nH]c(=O)c2nc[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F06 compound treatment 0.155 -0.0345 -0.99 0.156 -0.0346 -1.91 -2.0559 -0.9534 653 SPBio_000424 Oc1cc2cccc(O)c(=O)c2c(O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F07 compound treatment 0.192 0.00253 0.07 0.198 0.00741 0.41 0.3414 0.8201 1090658 SPBio_000425 COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F08 compound treatment 0.188 -0.00147 -0.04 0.2 0.00941 0.52 0.3381 0.6475 1013195 SPBio_000426 Nc1ncnc2[nH]cnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F09 compound treatment 0.184 -0.00547 -0.16 0.171 -0.0196 -1.08 -0.878 -0.8015 1043296 SPBio_000427 Cc1nccc2c3ccc(O)cc3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F10 compound treatment 0.184 -0.00547 -0.16 0.195 0.00441 0.24 0.0609 0.2099 3177456 SPBio_000428 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F11 compound treatment 0.193 0.00353 0.1 0.185 -0.00559 -0.31 -0.1469 -0.4508 3480229 SPBio_000429 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F12 compound treatment 0.184 -0.00547 -0.16 0.182 -0.00859 -0.48 -0.4477 -0.8937 1113269 SPBio_000430 CN1Cc2c3OCOc3ccc2C4C(O)Cc5cc6OCOc6cc5C41 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F13 compound treatment 0.193 0.00353 0.1 0.198 0.00741 0.41 0.3617 0.8567 1001491 SPBio_000431 CCCc1nc(c(C(=O)OCc2oc(=O)oc2C)n1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5)C(C)(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F14 compound treatment 0.179 -0.0105 -0.3 0.176 -0.0146 -0.81 -0.7843 -0.9099 1020463 SPBio_000432 Oc1cc2ccc(=O)oc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F15 compound treatment 0.188 -0.00147 -0.04 0.186 -0.00459 -0.25 -0.2097 -0.8137 1000878 SPBio_000433 OCCN1C[C@@H](O)[C@@H](O)C(O)C1CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F16 compound treatment 0.198 0.00853 0.25 0.18 -0.0106 -0.59 -0.2406 -0.3785 3174244 SPBio_000434 N=c1[nH]c(=O)c2[nH]c(=O)c(=O)[nH]c2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F17 compound treatment 0.189 -4.69E-4 -0.01 0.189 -0.00159 -0.09 -0.0719 -0.806 1001030 SPBio_000435 Cc1onc(c1c2ccc(cc2)S(=O)(=O)N)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F18 compound treatment 0.172 -0.0175 -0.5 0.157 -0.0336 -1.86 -1.6703 -0.8674 1048361 SPBio_000436 c1ccc2c(c1)[nH]c3cnccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F19 compound treatment 0.204 0.0145 0.42 0.203 0.0124 0.69 0.7815 0.9719 3198314 SPBio_000437 CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(OC)C3(CCCn4cnc(c4)c5cccnc5)C[C@@H](C)C(=O)[C@H](C)[C@H]6N(C3)C(=O)O[C@@]61C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F20 compound treatment 0.174 -0.0155 -0.45 0.17 -0.0206 -1.14 -1.121 -0.9162 2069231 SPBio_000438 CC(=CCc1cc(ccc1O)C(=O)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F21 compound treatment 0.185 -0.00447 -0.13 0.183 -0.00759 -0.42 -0.3882 -0.8833 1002855 SPBio_000439 CCC(C(=O)O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F22 compound treatment 0.196 0.00653 0.19 0.189 -0.00159 -0.09 0.0708 0.3404 819 SPBio_000440 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F23 mock treatment 0.189 -4.69E-4 -0.01 0.193 0.00241 0.13 0.0846 0.6321 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 F24 mock treatment 0.194 0.00453 0.13 0.19 -5.94E-4 -0.03 0.0691 0.5133 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G01 mock treatment 0.19 5.31E-4 0.02 0.198 0.00741 0.41 0.3006 0.733 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G02 mock treatment 0.189 -4.69E-4 -0.01 0.186 -0.00459 -0.25 -0.1893 -0.7436 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G03 compound treatment 0.193 0.00353 0.1 0.189 -0.00159 -0.09 0.0096 0.0714 2060058 SPBio_000441 CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2C1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G04 compound treatment 0.189 -4.69E-4 -0.01 0.193 0.00241 0.13 0.0846 0.6321 1057125 SPBio_000442 CC(C)(C=C)c1c2OC(C)(C)C=Cc2c(O)c3c(=O)c4ccc(O)c(O)c4oc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G05 compound treatment 0.181 -0.00847 -0.24 0.178 -0.0126 -0.7 -0.6653 -0.9011 3173478 SPBio_000443 C[C@H]1C(=O)CCC2[C@]1(C)CCC3[C@@]2(C)CC[C@@]4(C)C5CC(C)(C)CC[C@]5(C)CC[C@]34C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G06 compound treatment 0.154 -0.0355 -1.02 0.151 -0.0396 -2.19 -2.2719 -0.9398 3173115 SPBio_000444 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@]61CCC(C)CN6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G07 compound treatment 0.187 -0.00247 -0.07 0.187 -0.00359 -0.2 -0.1909 -0.904 3054135 SPBio_000445 CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C4C5CC(C)(C)CC[C@]5(C)CC[C@]43C)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G08 compound treatment 0.191 0.00153 0.04 0.193 0.00241 0.13 0.1253 0.8937 2060429 SPBio_000446 COC1CC(O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)C(CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(C)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G09 compound treatment 0.189 -4.69E-4 -0.01 0.187 -0.00359 -0.2 -0.1502 -0.7534 2060065 SPBio_000447 COC[C@@]12CN(C=O)C3[C@@H]4[C@H](OC)C2[C@]3(C5CC6(O)C(OC(=O)c7ccccc7)C5C4(OC(=O)C)C(O)C6OC)[C@H](C[C@H]1O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G10 compound treatment 0.192 0.00253 0.07 0.184 -0.00659 -0.36 -0.2064 -0.5547 1082254 SPBio_000448 OC(=O)CCNC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G11 compound treatment 0.183 -0.00647 -0.19 0.185 -0.00559 -0.31 -0.3507 -0.9706 2060068 SPBio_000449 COC1C(O)C(O[C@H]2CC[C@]3(C=O)C4[C@@H](C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)OC(=O)C)OC(C)C1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G12 compound treatment 0.218 0.0285 0.82 0.202 0.0114 0.63 1.0277 0.9915 1001284 SPBio_000450 CC(C)C1NC(=O)C(NC(=O)c2ccc(C)c3oc4c(C)c(=O)c(N)c(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCC6C(=O)C(NC5=O)C(C)C)c4nc23)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCC7C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G13 compound treatment 0.202 0.0125 0.36 0.202 0.0114 0.63 0.7017 0.9649 3174249 SPBio_000451 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G14 compound treatment 0.317 0.128 3.68 0.263 0.0724 4.01 5.432 0.9991 2069274 SPBio_000452 CC(O)c1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G15 compound treatment 0.185 -0.00447 -0.13 0.18 -0.0106 -0.59 -0.5055 -0.8424 2060088 SPBio_000453 COc1cc2ccc(=O)oc2c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G16 compound treatment 0.183 -0.00647 -0.19 0.186 -0.00459 -0.25 -0.3116 -0.9884 840 SPBio_000454 CCOc1ccc2ccccc2c1NC(=O)[C@H]3[C@H]4SC(C)(C)C(N4C3=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G17 compound treatment 0.189 -4.69E-4 -0.01 0.19 -5.94E-4 -0.03 -0.0328 -0.9229 2060292 SPBio_000455 CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G18 compound treatment 0.178 -0.0115 -0.33 0.183 -0.00759 -0.42 -0.5308 -0.993 1041649 SPBio_000456 CC(C)c1ccc(C)c(C(=O)O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G19 compound treatment 0.179 -0.0105 -0.3 0.186 -0.00459 -0.25 -0.3931 -0.9964 3472730 SPBio_000457 CC12CCC3C(CC=C4CC(O)CCC34C)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G20 compound treatment 0.198 0.00853 0.25 0.187 -0.00359 -0.2 0.0333 0.1052 1001523 SPBio_000458 Nc1ccc(C(=O)Oc2ccccc2)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G21 compound treatment 0.187 -0.00247 -0.07 0.19 -5.94E-4 -0.03 -0.0735 -0.9384 3054130 SPBio_000459 CC(CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)C4(C)CC[C@H](OC(=O)C)C(C)(C)C4CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G22 compound treatment 0.194 0.00453 0.13 0.193 0.00241 0.13 0.1865 1.0 2060420 SPBio_000460 CC(=O)O[C@@H]1CC2C(C)(C)[C@@H](O)CCC2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4C13C)c5ccoc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G23 mock treatment 0.183 -0.00647 -0.19 0.182 -0.00859 -0.48 -0.4681 -0.9164 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 G24 mock treatment 0.191 0.00153 0.04 0.191 4.06E-4 0.02 0.0471 0.951 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H01 mock treatment 0.189 -4.69E-4 -0.01 0.193 0.00241 0.13 0.0846 0.6321 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H02 mock treatment 0.182 -0.00747 -0.22 0.181 -0.00959 -0.53 -0.5276 -0.921 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H03 compound treatment 0.172 -0.0175 -0.5 0.18 -0.0106 -0.59 -0.7705 -0.9971 1235 SPBio_000461 CCOC(=O)CCCCCCCCCCCCC1CCC=C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H04 compound treatment 0.18 -0.00947 -0.27 0.184 -0.00659 -0.36 -0.451 -0.9898 2565 SPBio_000462 COC1=CC(=O)OC1(O)C(=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H05 compound treatment 0.182 -0.00747 -0.22 0.183 -0.00759 -0.42 -0.4493 -0.9517 1384 SPBio_000463 COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H06 compound treatment 0.199 0.00953 0.27 0.196 0.00541 0.3 0.4058 0.9991 2060149 SPBio_000464 Cc1cc(O)c2C(=O)c3c(O)cccc3Cc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H07 compound treatment 0.19 5.31E-4 0.02 0.187 -0.00359 -0.2 -0.1298 -0.6507 1044852 SPBio_000465 OC(=O)c1cc2cc(Cl)ccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H08 compound treatment 0.337 0.148 4.25 0.179 -0.0116 -0.64 2.5532 0.5937 715 SPBio_000466 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H09 compound treatment 0.191 0.00153 0.04 0.208 0.0174 0.96 0.7122 0.7387 3078458 SPBio_000467 CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H10 compound treatment 0.156 -0.0335 -0.96 0.147 -0.0436 -2.41 -2.3877 -0.9191 886 SPBio_000468 O[C@@H]([C@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H11 compound treatment 0.176 -0.0135 -0.39 0.185 -0.00559 -0.31 -0.4934 -0.9937 710 SPBio_000469 CC(=O)OCC1=C(N2C(SC1)[C@H](NC(=O)CCCC(N)C(=O)O)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H12 compound treatment 0.164 -0.0255 -0.73 0.161 -0.0296 -1.64 -1.6769 -0.9345 1737132 SPBio_000470 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H13 compound treatment 0.18 -0.00947 -0.27 0.189 -0.00159 -0.09 -0.2553 -0.8903 1001994 SPBio_000471 C[C@@H](N)[C@@H](O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H14 compound treatment 0.179 -0.0105 -0.3 0.184 -0.00659 -0.36 -0.4713 -0.9956 4895 SPBio_000472 C[n+]1cccc(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H15 compound treatment 0.173 -0.0165 -0.47 0.182 -0.00859 -0.48 -0.6719 -1.0 1004889 SPBio_000473 CC(=O)Nc1cccc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H16 compound treatment 0.182 -0.00747 -0.22 0.193 0.00241 0.13 -0.0581 -0.2294 2060141 SPBio_000474 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H17 compound treatment 0.183 -0.00647 -0.19 0.194 0.00341 0.19 0.0014 0.0054 954 SPBio_000475 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H18 compound treatment 0.16 -0.0295 -0.85 0.165 -0.0256 -1.42 -1.6019 -0.9701 1539748 SPBio_000476 COc1ccccc1c2coc3cc(O)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H19 compound treatment 0.182 -0.00747 -0.22 0.181 -0.00959 -0.53 -0.5276 -0.921 906 SPBio_000477 N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H20 compound treatment 0.156 -0.0335 -0.96 0.165 -0.0256 -1.42 -1.6834 -0.9825 1010377 SPBio_000478 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H21 compound treatment 0.185 -0.00447 -0.13 0.186 -0.00459 -0.25 -0.2708 -0.9504 2069291 SPBio_000479 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H22 compound treatment 0.169 -0.0205 -0.59 0.172 -0.0186 -1.03 -1.1446 -0.9652 3055310 SPBio_000480 COc1c(O)cc2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H23 mock treatment 0.189 -4.69E-4 -0.01 0.178 -0.0126 -0.7 -0.5023 -0.7207 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 H24 mock treatment 0.183 -0.00647 -0.19 0.194 0.00341 0.19 0.0014 0.0054 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I01 mock treatment 0.197 0.00753 0.22 0.199 0.00841 0.47 0.4824 0.9398 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I02 mock treatment 0.193 0.00353 0.1 0.191 4.06E-4 0.02 0.0879 0.843 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I03 compound treatment 0.187 -0.00247 -0.07 0.19 -5.94E-4 -0.03 -0.0735 -0.9384 3173612 SPBio_000481 CC(=O)OC1CC2(O)C3CCC4CC(CC[C@]4(C)C3CC[C@]2(C)C1C5=CC(=O)OC5)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I04 compound treatment 0.182 -0.00747 -0.22 0.183 -0.00759 -0.42 -0.4493 -0.9517 2060151 SPBio_000482 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)[C@H](C[C@@H](OC(=O)C)C(C)(C)C5C[C@H](O)[C@]43C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I05 compound treatment 0.193 0.00353 0.1 0.186 -0.00459 -0.25 -0.1078 -0.3936 2060096 SPBio_000483 CC(=O)O[C@@H]1CC(=O)[C@@]2(C)C(CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I06 compound treatment 0.187 -0.00247 -0.07 0.192 0.00141 0.08 0.0047 0.0446 2060396 SPBio_000484 OC[C@H]1O[C@@H](Oc2ccc(C(=O)/C=C/c3ccccc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I07 compound treatment 0.168 -0.0215 -0.62 0.163 -0.0276 -1.53 -1.5171 -0.9209 2060098 SPBio_000485 C[C@@]12CCC3C(CC[C@H]4C[C@@H](Cl)CC[C@@]43C)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I08 compound treatment 0.196 0.00653 0.19 0.199 0.00841 0.47 0.462 0.9207 2060410 SPBio_000486 CC1(C)[C@H](O)CC(=O)[C@@]2(C)C1C[C@@H](O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I09 compound treatment 0.187 -0.00247 -0.07 0.194 0.00341 0.19 0.083 0.4118 2060114 SPBio_000487 COc1c2OCOc2cc3cc[n+](C)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I10 compound treatment 0.173 -0.0165 -0.47 0.175 -0.0156 -0.86 -0.9457 -0.9604 1503 SPBio_000488 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I11 compound treatment 0.169 -0.0205 -0.59 0.168 -0.0226 -1.25 -1.3011 -0.9413 2060122 SPBio_000489 CC1(C)Oc2cc3oc(=O)ccc3cc2C=C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I12 compound treatment 0.172 -0.0175 -0.5 0.171 -0.0196 -1.08 -1.1226 -0.9392 3077356 SPBio_000490 COc1cc(cc(OC)c1O)[C@H]2C3C(COC3=O)[C@H](O)c4cc5OCOc5cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I13 compound treatment 0.179 -0.0105 -0.3 0.181 -0.00959 -0.53 -0.5887 -0.9642 2060124 SPBio_000491 COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CCc3c(C(C)C)c(O)ccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I14 compound treatment 0.181 -0.00847 -0.24 0.188 -0.00259 -0.14 -0.2741 -0.9679 1837 SPBio_000492 CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I15 compound treatment 0.198 0.00853 0.25 0.192 0.00141 0.08 0.2289 0.8875 2060128 SPBio_000493 CO[C@@H]1C(OC(=O)C(C)C)[C@@]2(C)[C@@H](OC(=O)/C(=C(\OC)/C(C)C)/C2[C@@]34OC5(C)O[C@]14[C@]6(C)[C@@H](CC(=O)OC)C7(C)CC6(O5)[C@](OC)(C7OC(=O)C)[C@H]3OC)c8ccoc8 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I16 compound treatment 0.19 5.31E-4 0.02 0.179 -0.0116 -0.64 -0.4428 -0.69 750 SPBio_000494 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I17 compound treatment 0.18 -0.00947 -0.27 0.196 0.00541 0.3 0.0185 0.0458 2060146 SPBio_000495 C[C@@]12CCC(=O)C=C2CCc3ccc(O)cc31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I18 compound treatment 0.188 -0.00147 -0.04 0.193 0.00241 0.13 0.0642 0.4596 1358 SPBio_000496 CN(CCCl)CCCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I19 compound treatment 0.189 -4.69E-4 -0.01 0.185 -0.00559 -0.31 -0.2284 -0.7373 2060157 SPBio_000497 CC(=O)C1CCC2C3CCC4C[C@H](O)CCC4(C)C3C[C@H](O)C12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I20 compound treatment 0.181 -0.00847 -0.24 0.173 -0.0176 -0.97 -0.8609 -0.8579 1913604 SPBio_000498 OC(=O)CCCN1C(=O)c2cccc3cccc(C1=O)c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I21 compound treatment 0.184 -0.00547 -0.16 0.193 0.00241 0.13 -0.0173 -0.0839 2060159 SPBio_000499 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](OC(=O)C)[C@]43C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I22 compound treatment 0.176 -0.0135 -0.39 0.173 -0.0176 -0.97 -0.9628 -0.9187 3055336 SPBio_000500 Oc1ccc2sc(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I23 mock treatment 0.189 -4.69E-4 -0.01 0.186 -0.00459 -0.25 -0.1893 -0.7436 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 I24 mock treatment 0.183 -0.00647 -0.19 0.21 0.0194 1.07 0.6274 0.5757 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J01 mock treatment 0.188 -0.00147 -0.04 0.19 -5.94E-4 -0.03 -0.0532 -0.9921 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J02 mock treatment 0.181 -0.00847 -0.24 0.179 -0.0116 -0.64 -0.6262 -0.9124 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J03 compound treatment 0.177 -0.0125 -0.36 0.188 -0.00259 -0.14 -0.3556 -0.9189 3198315 SPBio_000501 COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J04 compound treatment 0.183 -0.00647 -0.19 0.185 -0.00559 -0.31 -0.3507 -0.9706 989 SPBio_000502 NC(=N)NCCCCNC(=N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J05 compound treatment 0.183 -0.00647 -0.19 0.184 -0.00659 -0.36 -0.3898 -0.9514 1439 SPBio_000503 CSCCC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J06 compound treatment 0.182 -0.00747 -0.22 0.157 -0.0336 -1.86 -1.4665 -0.7838 2060167 SPBio_000504 COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J07 compound treatment 0.195 0.00553 0.16 0.189 -0.00159 -0.09 0.0504 0.2765 3060196 SPBio_000505 COc1c(CN2CC[C@@H]3CCCN[C@@H]3C2)c(F)cc4c(=O)c(cn(C5CC5)c14)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J08 compound treatment 0.187 -0.00247 -0.07 0.208 0.0174 0.96 0.6307 0.6531 926 SPBio_000506 Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J09 compound treatment 0.184 -0.00547 -0.16 0.183 -0.00759 -0.42 -0.4086 -0.9104 1449108 SPBio_000507 Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J10 compound treatment 0.183 -0.00647 -0.19 0.184 -0.00659 -0.36 -0.3898 -0.9514 3055321 SPBio_000508 CC(CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J11 compound treatment 0.186 -0.00347 -0.1 0.179 -0.0116 -0.64 -0.5243 -0.8076 913 SPBio_000509 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n2ccc(=O)[nH]c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J12 compound treatment 0.184 -0.00547 -0.16 0.176 -0.0146 -0.81 -0.6824 -0.8295 1055132 SPBio_000510 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J13 compound treatment 0.187 -0.00247 -0.07 0.173 -0.0176 -0.97 -0.7387 -0.7568 3480078 SPBio_000511 CC(C)N(CCC(c1ccccc1)c2cc(C)ccc2O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J14 compound treatment 0.185 -0.00447 -0.13 0.174 -0.0166 -0.92 -0.7403 -0.7985 2069273 SPBio_000512 N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J15 compound treatment 0.17 -0.0195 -0.56 0.173 -0.0176 -0.97 -1.0851 -0.9657 2060469 SPBio_000513 C[C@H]1CC2C3CC[C@](O)(C(=O)COC(=O)C)C3(C)C[C@H](O)C2C4(C)C=CC(=O)C=C14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J16 compound treatment 0.271 0.0815 2.35 0.263 0.0724 4.01 4.4945 0.9677 3177314 SPBio_000514 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CCC=C4C(=O)c3c(O)c2C=C1)[C@@](C/C=C(\C)/C(=O)O)(OC5(C)C)C(=O)O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J17 compound treatment 0.185 -0.00447 -0.13 0.191 4.06E-4 0.02 -0.0752 -0.575 2069250 SPBio_000515 OCC(O)CC(O)CCCCCCCCCCCC#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J18 compound treatment 0.19 5.31E-4 0.02 0.182 -0.00859 -0.48 -0.3254 -0.684 1084508 SPBio_000516 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J19 compound treatment 0.174 -0.0155 -0.45 0.176 -0.0146 -0.81 -0.8862 -0.9608 3198316 SPBio_000517 C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(OCCO)cc(O)c4c3=O)c5ccc(OCCO)c(OCCO)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J20 compound treatment 0.148 -0.0415 -1.2 0.154 -0.0366 -2.02 -2.2769 -0.9684 2069242 SPBio_000518 CC(=CCc1cc(cc(CC=C(C)C)c1O)C(=O)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J21 compound treatment 0.194 0.00453 0.13 0.188 -0.00259 -0.14 -0.0091 -0.047 702 SPBio_000519 CCCCCC(=O)O[C@@]1(CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J22 compound treatment 0.186 -0.00347 -0.1 0.184 -0.00659 -0.36 -0.3287 -0.8688 3172733 SPBio_000520 Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)c3C(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J23 mock treatment 0.183 -0.00647 -0.19 0.186 -0.00459 -0.25 -0.3116 -0.9884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 J24 mock treatment 0.186 -0.00347 -0.1 0.182 -0.00859 -0.48 -0.4069 -0.8375 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K01 mock treatment 0.199 0.00953 0.27 0.194 0.00341 0.19 0.3275 0.9831 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K02 mock treatment 0.192 0.00253 0.07 0.19 -5.94E-4 -0.03 0.0284 0.3544 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K03 compound treatment 0.193 0.00353 0.1 0.195 0.00441 0.24 0.2444 0.9249 2060184 SPBio_000521 CC1CCc2c(O)c3c(=O)cc(C)oc3cc2OC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K04 compound treatment 0.189 -4.69E-4 -0.01 0.183 -0.00759 -0.42 -0.3067 -0.7295 3173993 SPBio_000522 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K05 compound treatment 0.188 -0.00147 -0.04 0.177 -0.0136 -0.75 -0.5618 -0.7457 2060185 SPBio_000523 COc1ccc2[C@@H]3COc4cc(OC)ccc4[C@@H]3Oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K06 compound treatment 0.22 0.0305 0.88 0.218 0.0274 1.52 1.6945 0.9665 2069260 SPBio_000524 CC[C@@]1(O)C[C@H](O)c2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2[C@H]1C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K07 compound treatment 0.187 -0.00247 -0.07 0.188 -0.00259 -0.14 -0.1518 -0.9476 2060186 SPBio_000525 CC(=O)OC1CCC2(C3CCC4(C)C(CCC54OC2=O)C6=CC(=O)OC6)C(O)(CCC35)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K08 compound treatment 0.196 0.00653 0.19 0.185 -0.00559 -0.31 -0.0857 -0.2367 2060406 SPBio_000526 COc1ccccc1/C=C\C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K09 compound treatment 0.185 -0.00447 -0.13 0.182 -0.00859 -0.48 -0.4273 -0.8674 2060446 SPBio_000527 CC1(C)[C@@H](O)C=C[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]543)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K10 compound treatment 0.186 -0.00347 -0.1 0.186 -0.00459 -0.25 -0.2504 -0.9169 3174367 SPBio_000528 NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K11 compound treatment 0.2 0.0105 0.3 0.199 0.00841 0.47 0.5435 0.9786 2060390 SPBio_000529 CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@H](OC(=O)C)[C@]3(C)C2CC[C@@]4(C)C(OC(=O)C=C43)c5ccoc5)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K12 compound treatment 0.19 5.31E-4 0.02 0.185 -0.00559 -0.31 -0.208 -0.6713 2060082 SPBio_000530 COC(=O)c1cc(OC)c(=O)c2c(OC)c(OC)ccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K13 compound treatment 0.169 -0.0205 -0.59 0.157 -0.0336 -1.86 -1.7315 -0.8879 1111461 SPBio_000531 CC(=CCOc1c2occc2cc3ccc(=O)oc13)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K14 compound treatment 0.19 5.31E-4 0.02 0.184 -0.00659 -0.36 -0.2471 -0.6768 1054271 SPBio_000532 COc1ccc(cc1O)c2cc(=O)c3c(O)c(OC)c(OC)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K15 compound treatment 0.191 0.00153 0.04 0.189 -0.00159 -0.09 -0.0311 -0.3159 3174000 SPBio_000533 C[C@H]1[C@H]2[C@H](CC3C4CC[C@@H]5C[C@@H](O)CC[C@]5(C)C4CC[C@]23C)O[C@@]61CCC(C)CO6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K16 compound treatment 0.223 0.0335 0.97 0.213 0.0224 1.24 1.56 0.9924 1527 SPBio_000534 COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K17 compound treatment 0.182 -0.00747 -0.22 0.179 -0.0116 -0.64 -0.6058 -0.8953 3173615 SPBio_000535 CCC(CCC(C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K18 compound treatment 0.189 -4.69E-4 -0.01 0.195 0.00441 0.24 0.1628 0.6669 1001 SPBio_000536 CN(C)CCOC(=O)COc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K19 compound treatment 0.18 -0.00947 -0.27 0.186 -0.00459 -0.25 -0.3727 -0.9994 2060206 SPBio_000537 CCC(CCC(C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(=O)C)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K20 compound treatment 0.179 -0.0105 -0.3 0.177 -0.0136 -0.75 -0.7452 -0.9195 1065857 SPBio_000538 NC(CNC(=O)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K21 compound treatment 0.173 -0.0165 -0.47 0.179 -0.0116 -0.64 -0.7892 -0.989 2069265 SPBio_000539 C[C@@]12CCC3C(CC[C@H]4CC(=O)CC[C@@]43C)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K22 compound treatment 0.091 -0.0985 -2.84 0.086 -0.105 -5.79 -6.099 -0.9462 981 SPBio_000540 CCCCCCCCCCCCCCCC[n+]1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K23 mock treatment 0.18 -0.00947 -0.27 0.183 -0.00759 -0.42 -0.4901 -0.9782 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 K24 mock treatment 0.197 0.00753 0.22 0.194 0.00341 0.19 0.2868 0.9975 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L01 mock treatment 0.194 0.00453 0.13 0.191 4.06E-4 0.02 0.1082 0.8168 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L02 mock treatment 0.186 -0.00347 -0.1 0.187 -0.00359 -0.2 -0.2113 -0.9494 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L03 compound treatment 0.188 -0.00147 -0.04 0.192 0.00141 0.08 0.0251 0.2832 1009258 SPBio_000541 O=C1NC(=O)C(=O)C(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L04 compound treatment 0.182 -0.00747 -0.22 0.186 -0.00459 -0.25 -0.3319 -0.9966 2069264 SPBio_000542 C[C@@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C)C2CC[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L05 compound treatment 0.191 0.00153 0.04 0.186 -0.00459 -0.25 -0.1485 -0.5757 857 SPBio_000543 O=C(OCc1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L06 compound treatment 0.2 0.0105 0.3 0.202 0.0114 0.63 0.6609 0.9437 1009367 SPBio_000544 OC1=CC2=C3c4ccc(O)c(O)c4OCC3(O)CC2=CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L07 compound treatment 0.188 -0.00147 -0.04 0.19 -5.94E-4 -0.03 -0.0532 -0.9921 1021 SPBio_000545 CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)C(CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L08 compound treatment 0.188 -0.00147 -0.04 0.191 4.06E-4 0.02 -0.014 -0.2929 991 SPBio_000546 CC[C@@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L09 compound treatment 0.208 0.0185 0.53 0.225 0.0344 1.9 1.7238 0.8718 1147 SPBio_000547 COc1c2ccoc2cc3oc(=O)ccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L10 compound treatment 0.19 5.31E-4 0.02 0.195 0.00441 0.24 0.1832 0.75 1000126 SPBio_000548 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L11 compound treatment 0.237 0.0475 1.37 0.235 0.0444 2.46 2.7061 0.9619 2060361 SPBio_000549 C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC(=O)C)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)O)[C@](C)(CO)C5CC[C@]43C)C2CC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L12 compound treatment 0.202 0.0125 0.36 0.199 0.00841 0.47 0.5843 0.9922 2060057 SPBio_000550 COC(=O)C[C@H]1C(C)(C)[C@@H](OC(=O)C)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L13 compound treatment 0.188 -0.00147 -0.04 0.189 -0.00159 -0.09 -0.0923 -0.9435 2060456 SPBio_000551 C[C@@H]1CC(Cl)CC[C@H]1C(=O)OC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L14 compound treatment 0.187 -0.00247 -0.07 0.181 -0.00959 -0.53 -0.4257 -0.7948 2060413 SPBio_000552 CC(C)CCCC(C)[C@H]1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L15 compound treatment 0.198 0.00853 0.25 0.194 0.00341 0.19 0.3071 0.9914 2060378 SPBio_000553 Oc1nc2cc(Cl)c(Cl)cc2nc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L16 compound treatment 0.182 -0.00747 -0.22 0.183 -0.00759 -0.42 -0.4493 -0.9517 1011559 SPBio_000554 Cc1cc(=O)oc2cc(O)c(O)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L17 compound treatment 0.186 -0.00347 -0.1 0.192 0.00141 0.08 -0.0157 -0.1237 3055475 SPBio_000555 COc1ccc(/C=C/C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L18 compound treatment 0.202 0.0125 0.36 0.192 0.00141 0.08 0.3104 0.8402 2060366 SPBio_000556 CC1(C)C=CC(=O)[C@@]2(C)C1CC(=O)[C@]3(C)C2CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L19 compound treatment 0.198 0.00853 0.25 0.198 0.00741 0.41 0.4636 0.9702 1187 SPBio_000557 C[C@@]12CCC3C(CCc4cc(OS(=O)(=O)O)ccc34)C2CC[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L20 compound treatment 0.21 0.0205 0.59 0.194 0.00341 0.19 0.5517 0.8883 2060045 SPBio_000558 CC(=C)/C=C\1/C=CC(=O)C(=C1)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L21 compound treatment 0.176 -0.0135 -0.39 0.185 -0.00559 -0.31 -0.4934 -0.9937 1052338 SPBio_000559 COc1cc2C(C)NCCc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L22 compound treatment 0.182 -0.00747 -0.22 0.182 -0.00859 -0.48 -0.4884 -0.9358 3172727 SPBio_000560 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L23 mock treatment 0.19 5.31E-4 0.02 0.193 0.00241 0.13 0.105 0.7833 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 L24 mock treatment 0.189 -4.69E-4 -0.01 0.189 -0.00159 -0.09 -0.0719 -0.806 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M01 mock treatment 0.189 -4.69E-4 -0.01 0.177 -0.0136 -0.75 -0.5414 -0.7197 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M02 mock treatment 0.189 -4.69E-4 -0.01 0.191 4.06E-4 0.02 0.0063 0.2418 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M03 compound treatment 0.186 -0.00347 -0.1 0.191 4.06E-4 0.02 -0.0548 -0.5348 2060155 SPBio_000561 COC(=O)[C@@H]1OC(=O)C2OC23[C@@]1(C)CCC4[C@@]5(C)[C@H](C[C@@H](OC(=O)C)C(C)(C)C5C[C@@H](O)[C@]43C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M04 compound treatment 0.201 0.0115 0.33 0.205 0.0144 0.8 0.7986 0.9248 2060215 SPBio_000562 CC1(C)C2C=C[C@]3(C)C(CC[C@@]4(C)[C@@H](OC(=O)C5OC543)c6ccoc6)[C@@]2(C)C=CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M05 compound treatment 0.171 -0.0185 -0.53 0.168 -0.0226 -1.25 -1.2604 -0.9276 1010376 SPBio_000563 Oc1ccc2C3c4cc(O)c(O)cc4CC3(O)COc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M06 compound treatment 0.186 -0.00347 -0.1 0.185 -0.00559 -0.31 -0.2895 -0.8902 3173759 SPBio_000564 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(OC4O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M07 compound treatment 0.184 -0.00547 -0.16 0.191 4.06E-4 0.02 -0.0956 -0.6002 1326 SPBio_000565 CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M08 compound treatment 0.185 -0.00447 -0.13 0.19 -5.94E-4 -0.03 -0.1143 -0.8599 1015281 SPBio_000566 COc1cc(O)c(C(=O)C)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M09 compound treatment 0.188 -0.00147 -0.04 0.198 0.00741 0.41 0.2598 0.6307 1570 SPBio_000567 CCCC(C)C1(CC=C)C(=O)NC(=NC1=O)S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M10 compound treatment 0.205 0.0155 0.45 0.207 0.0164 0.91 0.9584 0.9469 1473 SPBio_000568 CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M11 compound treatment 0.203 0.0135 0.39 0.207 0.0164 0.91 0.9177 0.9288 2060408 SPBio_000569 COC(=O)C[C@H]1C(C)(C)[C@H](C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M12 compound treatment 0.194 0.00453 0.13 0.193 0.00241 0.13 0.1865 1.0 2069338 SPBio_000570 CC(=O)O[C@@H]1Cc2c(OC(=O)C)cc(OC(=O)C)cc2O[C@@H]1c3ccc(OC(=O)C)c(OC(=O)C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M13 compound treatment 0.185 -0.00447 -0.13 0.178 -0.0126 -0.7 -0.5838 -0.8239 1050335 SPBio_000571 COc1cc(OC)c(C=O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M14 compound treatment 0.176 -0.0135 -0.39 0.174 -0.0166 -0.92 -0.9237 -0.9267 1950 SPBio_000572 Oc1cc2oc(cc(=O)c2c(O)c1O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M15 compound treatment 0.234 0.0445 1.28 0.254 0.0634 3.51 3.3883 0.907 3198311 SPBio_000573 Cc1cc(O)c(C=O)c2Oc3c(C)c(C(=O)O)c(O)c(COC(=O)/C=C/C(=O)O)c3OC(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M16 compound treatment 0.184 -0.00547 -0.16 0.179 -0.0116 -0.64 -0.5651 -0.8554 832189 SPBio_000574 CC(=O)CC(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M17 compound treatment 0.196 0.00653 0.19 0.198 0.00741 0.41 0.4229 0.9377 1597 SPBio_000575 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6C=C4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M18 compound treatment 0.193 0.00353 0.1 0.186 -0.00459 -0.25 -0.1078 -0.3936 780 SPBio_000576 CC(C)NNC(=O)c1ccncc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M19 compound treatment 0.192 0.00253 0.07 0.211 0.0204 1.13 0.85 0.7512 2060116 SPBio_000577 CCC(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M20 compound treatment 0.186 -0.00347 -0.1 0.186 -0.00459 -0.25 -0.2504 -0.9169 3173091 SPBio_000578 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3OC4O[C@H](CN)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M21 compound treatment 0.171 -0.0185 -0.53 0.172 -0.0186 -1.03 -1.1039 -0.953 1071570 SPBio_000579 CCOC(=O)c1c(C)cc(O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M22 compound treatment 0.187 -0.00247 -0.07 0.187 -0.00359 -0.2 -0.1909 -0.904 3172862 SPBio_000580 O=c1cccc2C3CNC[C@@H](C3)Cn21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M23 mock treatment 0.179 -0.0105 -0.3 0.185 -0.00559 -0.31 -0.4322 -0.9999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 M24 mock treatment 0.186 -0.00347 -0.1 0.187 -0.00359 -0.2 -0.2113 -0.9494 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N01 mock treatment 0.194 0.00453 0.13 0.198 0.00741 0.41 0.3821 0.8884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N02 mock treatment 0.185 -0.00447 -0.13 0.181 -0.00959 -0.53 -0.4664 -0.8539 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N03 compound treatment 0.206 0.0165 0.48 0.202 0.0114 0.63 0.7832 0.9904 3471725 SPBio_000581 CC1(C)SC2C(NC(=O)C(N=C)c3ccccc3)C(=O)N2C1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N04 compound treatment 0.18 -0.00947 -0.27 0.191 4.06E-4 0.02 -0.1771 -0.6467 3173106 SPBio_000582 COC(=O)c1c(C)c2Oc3c(Cl)c(O)c(Cl)c(C)c3C(=O)Oc2c(C)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N05 compound treatment 0.195 0.00553 0.16 0.185 -0.00559 -0.31 -0.1061 -0.3048 3474304 SPBio_000583 COc1ccc(cc1)C(CN(C)C)C2(O)CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N06 compound treatment 0.186 -0.00347 -0.1 0.183 -0.00759 -0.42 -0.3678 -0.8516 2069253 SPBio_000584 CC(C)/C(=C/1\C2[C@@]34OC5(C)O[C@@]4([C@H](O)C(O)[C@@]2(C)[C@@H](OC1=O)c6ccoc6)[C@]7(C)[C@@H](CC(=O)O)C8(C)CC7(O5)[C@](O)(C8O)[C@H]3O)/O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N07 compound treatment 0.139 -0.0505 -1.45 0.145 -0.0456 -2.52 -2.8124 -0.9658 1001621 SPBio_000585 Oc1cc(cc(O)c1O)C(=O)Oc2cc(cc(O)c2O)C(=O)OC[C@H]3O[C@H](OC(=O)c4cc(O)c(O)c(OC(=O)c5cc(O)c(O)c(O)c5)c4)[C@H](OC(=O)c6cc(O)c(O)c(OC(=O)c7cc(O)c(O)c(O)c7)c6)[C@@H](OC(=O)c8cc(O)c(O)c(OC(=O)c9cc(O)c(O)c(O)c9)c8)[C@@H]3OC(=O)c%10cc(O)c(O)c(OC(=O)c%11cc(O)c(O)c(O)c%11)c%10 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N08 compound treatment 0.193 0.00353 0.1 0.178 -0.0126 -0.7 -0.4207 -0.5975 1101 SPBio_000586 CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4[C@@H](O)CC3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N09 compound treatment 0.186 -0.00347 -0.1 0.193 0.00241 0.13 0.0234 0.1408 789 SPBio_000587 C[N+]1(C)C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N10 compound treatment 0.186 -0.00347 -0.1 0.195 0.00441 0.24 0.1017 0.3859 3173360 SPBio_000588 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CCCC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N11 compound treatment 0.18 -0.00947 -0.27 0.191 4.06E-4 0.02 -0.1771 -0.6467 2060466 SPBio_000589 OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N12 compound treatment 0.194 0.00453 0.13 0.201 0.0104 0.58 0.4995 0.846 2060311 SPBio_000590 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4CC(=O)CC[C@]4(C)C3C=C[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N13 compound treatment 0.222 0.0325 0.94 0.21 0.0194 1.07 1.4223 0.9977 3172984 SPBio_000591 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=C(O)C(=O)C=C5[C@]4(C)CC[C@@]3(C)[C@@H]2C1)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N14 compound treatment 0.193 0.00353 0.1 0.194 0.00341 0.19 0.2052 0.9582 2060399 SPBio_000592 CC(C)CCCC(C)[C@H]1CCC2C3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N15 compound treatment 0.194 0.00453 0.13 0.191 4.06E-4 0.02 0.1082 0.8168 911 SPBio_000593 CCCCCC(C)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N16 compound treatment 0.208 0.0185 0.53 0.234 0.0434 2.4 2.0759 0.8438 2060079 SPBio_000594 CC(=CCCC1(C)Oc2c(CC=C(C)C)c3OC4(C5CC6C=C4C(=O)c3c(O)c2C=C1)C(C/C=C(/C)\C(=O)O)(OC5(C)C)C6O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N17 compound treatment 0.184 -0.00547 -0.16 0.197 0.00641 0.35 0.1392 0.3588 1001451 SPBio_000595 Cc1cc(C)cc(OCC2CNC(=O)O2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N18 compound treatment 0.186 -0.00347 -0.1 0.181 -0.00959 -0.53 -0.446 -0.8258 1600 SPBio_000596 CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N19 compound treatment 0.192 0.00253 0.07 0.203 0.0124 0.69 0.537 0.7779 1470 SPBio_000597 N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N20 compound treatment 0.169 -0.0205 -0.59 0.171 -0.0196 -1.08 -1.1838 -0.9591 2060071 SPBio_000598 CCOC(=O)c1c(C)cc(O)c(C=O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N21 compound treatment 0.2 0.0105 0.3 0.208 0.0174 0.96 0.8956 0.887 399 SPBio_000599 Nc1nc2ccc(OC(F)(F)F)cc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N22 compound treatment 0.18 -0.00947 -0.27 0.173 -0.0176 -0.97 -0.8813 -0.8717 3172726 SPBio_000600 C[C@]12C3CCC(O3)[C@]2(C)C(=O)OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N23 mock treatment 0.192 0.00253 0.07 0.191 4.06E-4 0.02 0.0675 0.884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 N24 mock treatment 0.184 -0.00547 -0.16 0.183 -0.00759 -0.42 -0.4086 -0.9104 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O01 mock treatment 0.19 5.31E-4 0.02 0.194 0.00341 0.19 0.1441 0.762 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O02 mock treatment 0.199 0.00953 0.27 0.202 0.0114 0.63 0.6405 0.9306 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O03 compound treatment 0.199 0.00953 0.27 0.216 0.0254 1.41 1.1882 0.8296 2060228 SPBio_000601 COC(=O)CC1[C@@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C=C4[C@]53O[C@]2(O)[C@@H]([C@H]5OC(=O)C)C(OC(=O)C)C1(C)C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O04 compound treatment 0.2 0.0105 0.3 0.197 0.00641 0.35 0.4653 0.997 1129781 SPBio_000602 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(OC)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O05 compound treatment 0.187 -0.00247 -0.07 0.187 -0.00359 -0.2 -0.1909 -0.904 2060178 SPBio_000603 CC12C[C@@H](O)C3C(CCC4CC(O)CCC43C)C2(O)CCC1C5=CC(=O)OC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O06 compound treatment 0.191 0.00153 0.04 0.187 -0.00359 -0.2 -0.1094 -0.5371 2060451 SPBio_000604 CC(C)(O)CC[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O07 compound treatment 0.212 0.0225 0.65 0.19 -5.94E-4 -0.03 0.436 0.6705 2060209 SPBio_000605 COc1cc2OCC3Oc4c(C(=O)O)c(O)ccc4C(=O)C3(O)c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O08 compound treatment 0.191 0.00153 0.04 0.195 0.00441 0.24 0.2036 0.8218 3174226 SPBio_000606 CC[N+](C)(C)Cc1ccc(Br)cc1.Cc1ccc(cc1)S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O09 compound treatment 0.175 -0.0145 -0.42 0.165 -0.0256 -1.42 -1.2962 -0.8781 2060130 SPBio_000607 COc1ccc(cc1)[C@@H](C)C(=O)c2ccc(O)cc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O10 compound treatment 0.186 -0.00347 -0.1 0.194 0.00341 0.19 0.0626 0.2933 3263 SPBio_000608 CNC(C)(C)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O11 compound treatment 0.199 0.00953 0.27 0.194 0.00341 0.19 0.3275 0.9831 2060064 SPBio_000609 CCC(C)C(=O)OC1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)([C@@H](CC(=O)OC)C1(C)C)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O12 compound treatment 0.187 -0.00247 -0.07 0.187 -0.00359 -0.2 -0.1909 -0.904 1231 SPBio_000610 CC(C)C[C@H](NC(=O)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O13 compound treatment 0.168 -0.0215 -0.62 0.149 -0.0416 -2.3 -2.0649 -0.8665 2060078 SPBio_000611 COc1cc2OC[C@H]3Oc4c(CC=C(C)C)c(O)ccc4C(=O)[C@H]3c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O14 compound treatment 0.193 0.00353 0.1 0.186 -0.00459 -0.25 -0.1078 -0.3936 2060471 SPBio_000612 C[C@H]1[C@H]2[C@H](OC1=O)[C@@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O15 compound treatment 0.174 -0.0155 -0.45 0.21 0.0194 1.07 0.444 0.3819 1009294 SPBio_000613 Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O16 compound treatment 0.192 0.00253 0.07 0.173 -0.0176 -0.97 -0.6367 -0.6523 3055313 SPBio_000614 CC(C)[C@@]12O[C@H]2[C@@H]3O[C@]34[C@]5(O[C@H]5C[C@H]6C7=C(CC[C@@]64C)C(=O)OC7)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O17 compound treatment 0.183 -0.00647 -0.19 0.183 -0.00759 -0.42 -0.4289 -0.9331 1112402 SPBio_000615 COc1ccc2ccc(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O18 compound treatment 0.193 0.00353 0.1 0.187 -0.00359 -0.2 -0.0686 -0.3073 2559 SPBio_000616 CC(=O)O[Cd]OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O19 compound treatment 0.181 -0.00847 -0.24 0.17 -0.0206 -1.14 -0.9783 -0.8395 1016781 SPBio_000617 OC(=O)c1cc(O)c(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O20 compound treatment 0.185 -0.00447 -0.13 0.193 0.00241 0.13 0.0031 0.0166 1120 SPBio_000618 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O21 compound treatment 0.189 -4.69E-4 -0.01 0.193 0.00241 0.13 0.0846 0.6321 2060044 SPBio_000619 CC(=O)Oc1cc(cc(OC(=O)C)c1OC(=O)C)c2coc3cc(OC(=O)C)c(OC(=O)C)c(OC(=O)C)c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O22 compound treatment 0.213 0.0235 0.68 0.209 0.0184 1.02 1.1997 0.9805 2060156 SPBio_000620 CCC(C)C(O)C(=O)O[C@H]1[C@H](OC=O)C(C(=C)C2(O)C(=O)C[C@@H](c3ccoc3)[C@]12C)[C@]4(C)C(CC(=O)OC)[C@@](C)(COC(=O)C)OC(=O)C[C@@H]4OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O23 mock treatment 0.192 0.00253 0.07 0.192 0.00141 0.08 0.1066 0.9995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 O24 mock treatment 0.183 -0.00647 -0.19 0.195 0.00441 0.24 0.0406 0.1321 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P01 mock treatment 0.207 0.0175 0.51 0.197 0.00641 0.35 0.6079 0.985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P02 mock treatment 0.186 -0.00347 -0.1 0.184 -0.00659 -0.36 -0.3287 -0.8688 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P03 compound treatment 0.209 0.0195 0.56 0.205 0.0144 0.8 0.9617 0.9855 1001332 SPBio_000621 CN(C)CCC[C@]1(OCc2cc(C#N)ccc21)c3ccc(F)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P04 compound treatment 0.182 -0.00747 -0.22 0.184 -0.00659 -0.36 -0.4102 -0.9683 2060433 SPBio_000622 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O[C@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P05 compound treatment 0.205 0.0155 0.45 0.211 0.0204 1.13 1.1149 0.9179 1228 SPBio_000623 CC[Hg]Sc1ccccc1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P06 compound treatment 0.185 -0.00447 -0.13 0.186 -0.00459 -0.25 -0.2708 -0.9504 336 SPBio_000624 COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P07 compound treatment 0.186 -0.00347 -0.1 0.189 -0.00159 -0.09 -0.133 -0.998 1210108 SPBio_000625 Oc1ccc2cccc(O)c(=O)c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P08 compound treatment 0.211 0.0215 0.62 0.211 0.0204 1.13 1.2372 0.9603 1043 SPBio_000626 O[Hg]c1c(O)c(Br)cc2c(c3ccccc3C(=O)O)c4cc(Br)c(=O)cc4oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P09 compound treatment 0.199 0.00953 0.27 0.196 0.00541 0.3 0.4058 0.9991 932 SPBio_000627 NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P10 compound treatment 0.187 -0.00247 -0.07 0.195 0.00441 0.24 0.1221 0.4807 2060324 SPBio_000628 CC12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P11 compound treatment 0.186 -0.00347 -0.1 0.188 -0.00259 -0.14 -0.1722 -0.9844 1032444 SPBio_000629 CC(=O)Oc1c(C)cccc1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P12 compound treatment 0.211 0.0215 0.62 0.22 0.0294 1.63 1.5893 0.9127 2060355 SPBio_000630 CC1=C(C=C)/C(=C/c2[nH]c(Cc3[nH]c(\C=C\4/NC(=O)C(=C4C)C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)/NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P13 compound treatment 0.18 -0.00947 -0.27 0.196 0.00541 0.3 0.0185 0.0458 1578 SPBio_000631 CC1=NCCc2c1[nH]c3cc(O)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P14 compound treatment 0.18 -0.00947 -0.27 0.186 -0.00459 -0.25 -0.3727 -0.9994 3174615 SPBio_000632 CC(C)CCCC(C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P15 compound treatment 0.196 0.00653 0.19 0.193 0.00241 0.13 0.2273 0.9856 3173998 SPBio_000633 CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@@]2(C)O)C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)[C@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P16 compound treatment 0.186 -0.00347 -0.1 0.183 -0.00759 -0.42 -0.3678 -0.8516 3173217 SPBio_000634 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@@H]6OC)C(C[C@H]2O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P17 compound treatment 0.193 0.00353 0.1 0.208 0.0174 0.96 0.753 0.7775 2069287 SPBio_000635 CCCCCC1C(CC(=O)OC)CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P18 compound treatment 0.157 -0.0325 -0.94 0.158 -0.0326 -1.8 -1.9369 -0.9533 425 SPBio_000636 Oc1ccc(cc1)c2coc3cc(O)cc(O)c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P19 compound treatment 0.194 0.00453 0.13 0.188 -0.00259 -0.14 -0.0091 -0.047 1229 SPBio_000637 CC(=O)N[C@H]1[C@@H](O)C[C@](O)(O[C@@H]1C(O)[C@H](O)CO)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P20 compound treatment 0.187 -0.00247 -0.07 0.181 -0.00959 -0.53 -0.4257 -0.7948 2060371 SPBio_000638 COC(=O)C[C@H]1C(C)(C)C2(O)OC34CC2C(=O)[C@]1(C)C4CC[C@@]5(C)[C@@H](OC(=O)C=C35)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P21 compound treatment 0.182 -0.00747 -0.22 0.178 -0.0126 -0.7 -0.6449 -0.8843 2070 SPBio_000639 COc1ccc(cc1)c2coc3cc(O)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P22 compound treatment 0.184 -0.00547 -0.16 0.182 -0.00859 -0.48 -0.4477 -0.8937 1000253 SPBio_000640 NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P23 mock treatment 0.196 0.00653 0.19 0.184 -0.00659 -0.36 -0.1249 -0.3041 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2159 P24 mock treatment 0.188 -0.00147 -0.04 0.203 0.0124 0.69 0.4554 0.6622 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A01 mock treatment 0.21 0.017 0.49 0.228 0.0325 1.8 1.6155 0.8679 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A02 mock treatment 0.207 0.014 0.4 0.203 0.00746 0.41 0.5763 0.9999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A03 compound treatment 0.198 0.00495 0.14 0.187 -0.00854 -0.47 -0.2332 -0.4724 2060176 SPBio_000641 CC(=O)/C=C\[C@H]1[C@](C)(O)CCC2C(C)(C)CCC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A04 compound treatment 0.203 0.00995 0.29 0.2 0.00446 0.25 0.3774 0.9972 3057756 SPBio_000642 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A05 compound treatment 0.123 -0.07 -2.02 0.123 -0.0725 -4.01 -4.2656 -0.9494 1016582 SPBio_000643 COc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A06 compound treatment 0.196 0.00295 0.09 0.208 0.0125 0.69 0.5477 0.7884 1151 SPBio_000644 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A07 compound treatment 0.189 -0.00405 -0.12 0.187 -0.00854 -0.47 -0.4166 -0.856 3054108 SPBio_000645 Nc1nc2ncc(=O)[nH]c2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A08 compound treatment 0.191 -0.00205 -0.06 0.192 -0.00354 -0.2 -0.1802 -0.881 1023016 SPBio_000646 COc1ccc2ccc(=O)oc2c1CC=C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A09 compound treatment 0.208 0.015 0.43 0.215 0.0195 1.08 1.0661 0.9192 2060374 SPBio_000647 CCC(C)C(OC(=O)C)C(=O)O[C@H]1[C@H](O)C2[C@@]3(C)C=CC(=O)C(C)(C)C3C[C@@H](OC(=O)C(O)C(C)C)[C@@]2(C)[C@]45O[C@@H]5C[C@@H](c6ccoc6)[C@]14C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A10 compound treatment 0.173 -0.02 -0.58 0.188 -0.00754 -0.42 -0.7036 -0.9872 2549 SPBio_000648 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A11 compound treatment 0.197 0.00395 0.11 0.187 -0.00854 -0.47 -0.2535 -0.5216 2069225 SPBio_000649 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c4cc(O)c(O)c5c(=O)c(O)cc(cc45)[C@H]6Oc7cc(O)cc(O)c7C[C@H]6OC(=O)c8cc(O)c(O)c(O)c8 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A12 compound treatment 0.195 0.00195 0.06 0.205 0.00946 0.52 0.4099 0.7787 3059440 SPBio_000650 OC(=O)C1CC(CN2CCCCC12)[C@@H]3CCCCN3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A13 compound treatment 0.195 0.00195 0.06 0.19 -0.00554 -0.31 -0.1769 -0.5677 2546 SPBio_000651 COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A14 compound treatment 0.194 9.53E-4 0.03 0.195 -5.4E-4 -0.03 -0.0017 -0.0416 2060439 SPBio_000652 COC1=C(OC)C(=O)C(=C(C)C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC\C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A15 compound treatment 0.202 0.00895 0.26 0.212 0.0165 0.91 0.8265 0.8731 3078460 SPBio_000653 CO/N=C(\C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)/C=C\c3scnc3C)/c4csc(N)n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A16 compound treatment 0.197 0.00395 0.11 0.205 0.00946 0.52 0.4507 0.8413 1307902 SPBio_000654 CN1CCCCC1c2ccc(nc2)c3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A17 compound treatment 0.189 -0.00405 -0.12 0.19 -0.00554 -0.31 -0.2992 -0.9124 2575 SPBio_000655 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A18 compound treatment 0.194 9.53E-4 0.03 0.209 0.0135 0.74 0.546 0.7327 3078270 SPBio_000656 CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A19 compound treatment 0.171 -0.022 -0.64 0.187 -0.00854 -0.47 -0.7834 -0.9894 3480341 SPBio_000657 CN1CCCC(CC1)n2nc(Cc3ccc(Cl)cc3)c4ccccc4c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A20 compound treatment 0.187 -0.00605 -0.17 0.184 -0.0115 -0.64 -0.5747 -0.8684 1204574 SPBio_000658 COc1c(oc2cc3oc(=O)ccc3cc12)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A21 compound treatment 0.089 -0.104 -3.0 0.104 -0.0915 -5.06 -5.7019 -0.9687 1351 SPBio_000659 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A22 compound treatment 0.214 0.021 0.6 0.21 0.0145 0.8 0.9928 0.9904 1008178 SPBio_000660 COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A23 mock treatment 0.192 -0.00105 -0.03 0.206 0.0105 0.58 0.3879 0.6693 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 A24 mock treatment 0.204 0.011 0.32 0.2 0.00446 0.25 0.3977 0.9926 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B01 mock treatment 0.206 0.013 0.37 0.204 0.00846 0.47 0.595 0.9937 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B02 mock treatment 0.192 -0.00105 -0.03 0.196 4.6E-4 0.03 -0.0033 -0.0842 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B03 compound treatment 0.211 0.018 0.52 0.21 0.0145 0.8 0.9316 0.9778 2069255 SPBio_000661 Oc1cc(cc(O)c1O)c2coc3cc(O)c(O)c(O)c3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B04 compound treatment 0.212 0.019 0.55 0.21 0.0145 0.8 0.952 0.9827 2060101 SPBio_000662 COc1ccc(cc1OC)[C@H]2Oc3c(I)c(OC)cc(OC)c3C[C@@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B05 compound treatment 0.198 0.00495 0.14 0.198 0.00246 0.14 0.1972 0.9997 901 SPBio_000663 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B06 compound treatment 0.189 -0.00405 -0.12 0.191 -0.00454 -0.25 -0.2601 -0.9391 910 SPBio_000664 CN1CC(CNC(=O)OCc2ccccc2)C[C@@H]3C1Cc4cn(C)c5cccc3c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B07 compound treatment 0.19 -0.00305 -0.09 0.187 -0.00854 -0.47 -0.3962 -0.8244 1315 SPBio_000665 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B08 compound treatment 0.201 0.00795 0.23 0.2 0.00446 0.25 0.3366 0.9993 683 SPBio_000666 Cc1ncc([N+](=O)[O-])n1CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B09 compound treatment 0.195 0.00195 0.06 0.192 -0.00354 -0.2 -0.0987 -0.4843 2069270 SPBio_000667 CC(C)CCCC(C)C1CCC2C3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B10 compound treatment 0.199 0.00595 0.17 0.201 0.00546 0.3 0.335 0.9641 3059437 SPBio_000668 OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B11 compound treatment 0.19 -0.00305 -0.09 0.188 -0.00754 -0.42 -0.3571 -0.8376 1044412 SPBio_000669 Oc1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B12 compound treatment 0.194 9.53E-4 0.03 0.2 0.00446 0.25 0.1939 0.781 1090 SPBio_000670 CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B13 compound treatment 0.197 0.00395 0.11 0.193 -0.00254 -0.14 -0.0188 -0.1039 3198326 SPBio_000671 O[C@@H]1O[C@H](COC(=O)CC[N+](=O)[O-])[C@@H](OC(=O)CC[N+](=O)[O-])[C@H](OC(=O)CC[N+](=O)[O-])[C@H]1OC(=O)CC[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B14 compound treatment 0.195 0.00195 0.06 0.202 0.00646 0.36 0.2926 0.8085 1259 SPBio_000672 CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B15 compound treatment 0.201 0.00795 0.23 0.196 4.6E-4 0.03 0.1801 0.7809 3177521 SPBio_000673 COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)[C@@H](OC(=O)C)c4cc5OCOc5cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B16 compound treatment 0.201 0.00795 0.23 0.191 -0.00454 -0.25 -0.0155 -0.0456 2551 SPBio_000674 COc1cc(NC(C)CCCN)c2ncccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B17 compound treatment 0.182 -0.011 -0.32 0.18 -0.0155 -0.86 -0.8331 -0.9087 1050602 SPBio_000675 COc1ccc(CC(=O)c2ccc(O)cc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B18 compound treatment 0.091 -0.102 -2.94 0.118 -0.0775 -4.29 -5.1134 -0.983 763 SPBio_000676 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B19 compound treatment 0.202 0.00895 0.26 0.21 0.0145 0.8 0.7482 0.89 2069259 SPBio_000677 C[C@@]12CCC3C(CC[C@H]4C[C@H](O)CC[C@@]43C)C2CC[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B20 compound treatment 0.175 -0.018 -0.52 0.178 -0.0175 -0.97 -1.054 -0.9573 368 SPBio_000678 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B21 compound treatment 0.208 0.015 0.43 0.202 0.00646 0.36 0.5575 0.9957 3172708 SPBio_000679 CCC(C)C(=O)O[C@H]1[C@H](O)C2C(CN3CC(C)CCC3[C@@]2(C)O)C4C[C@]5(O[C@@]6(O)C7C(OC(=O)C)[C@@H](OC(=O)C)C5[C@@]41O)[C@@]7(C)CCC6OC(=O)C(C)(O)C(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B22 compound treatment 0.195 0.00195 0.06 0.191 -0.00454 -0.25 -0.1378 -0.5354 3198420 SPBio_000680 CC[C@]1(O)CC2CN(C1)CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@@H]7[C@@]86CCN9CC=C[C@](CC)([C@H]98)[C@@H](OC(=O)C)[C@]7(O)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B23 mock treatment 0.197 0.00395 0.11 0.199 0.00346 0.19 0.2159 0.9693 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 B24 mock treatment 0.198 0.00495 0.14 0.198 0.00246 0.14 0.1972 0.9997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C01 mock treatment 0.19 -0.00305 -0.09 0.197 0.00146 0.08 -0.005 -0.0416 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C02 mock treatment 0.179 -0.014 -0.4 0.179 -0.0165 -0.92 -0.9334 -0.9327 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C03 compound treatment 0.179 -0.014 -0.4 0.191 -0.00454 -0.25 -0.4639 -0.9736 2060254 SPBio_000681 CC(=O)CC1CCCCN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C04 compound treatment 0.173 -0.02 -0.58 0.177 -0.0185 -1.03 -1.1339 -0.9631 2060501 SPBio_000682 CC(C)(OC(=O)c1ccccc1)[C@@H]2Cc3cc4ccc(=O)oc4cc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C05 compound treatment 0.181 -0.012 -0.35 0.179 -0.0165 -0.92 -0.8926 -0.912 2060245 SPBio_000683 OC[C@H]1O[C@@](CO)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C06 compound treatment 0.179 -0.014 -0.4 0.186 -0.00954 -0.53 -0.6595 -0.9914 3177461 SPBio_000684 CN1C2C[C@H](O)[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C07 compound treatment 0.187 -0.00605 -0.17 0.189 -0.00654 -0.36 -0.3791 -0.9439 2069293 SPBio_000685 CCc1ccc2c(O)c3C(=O)c4c(O)ccc(O)c4C(=O)c3cc2c1C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C08 compound treatment 0.186 -0.00705 -0.2 0.186 -0.00954 -0.53 -0.5169 -0.9139 1296906 SPBio_000686 COc1ccc(C(=O)CC(=O)O)c2OC(C)(C)C=Cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C09 compound treatment 0.18 -0.013 -0.38 0.175 -0.0205 -1.14 -1.0695 -0.8934 1092958 SPBio_000687 COC1=CC(=O)C(=CC1=O)C(C=C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C10 compound treatment 0.184 -0.00905 -0.26 0.188 -0.00754 -0.42 -0.4794 -0.9744 1253 SPBio_000688 C[C@H]1OC=C2C(=C(C(=O)O)C(=O)C(=C2[C@@H]1C)C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C11 compound treatment 0.183 -0.01 -0.29 0.181 -0.0145 -0.8 -0.7736 -0.9048 1262 SPBio_000689 NC[C@H]1CC[C@@H](CC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C12 compound treatment 0.179 -0.014 -0.4 0.18 -0.0155 -0.86 -0.8943 -0.941 1216977 SPBio_000690 CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C13 compound treatment 0.182 -0.011 -0.32 0.183 -0.0125 -0.69 -0.7157 -0.9376 1000143 SPBio_000691 NC(Cn1ccc(=O)c(O)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C14 compound treatment 0.186 -0.00705 -0.2 0.189 -0.00654 -0.36 -0.3995 -0.9627 2321 SPBio_000692 COc1ccc2CC3N(CCc4cc(OC)c(OC)cc34)Cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C15 compound treatment 0.178 -0.015 -0.43 0.192 -0.00354 -0.2 -0.4452 -0.9355 3172716 SPBio_000693 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C16 compound treatment 0.178 -0.015 -0.43 0.184 -0.0115 -0.64 -0.7581 -0.9822 3055383 SPBio_000694 CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C17 compound treatment 0.186 -0.00705 -0.2 0.184 -0.0115 -0.64 -0.5951 -0.8882 3078461 SPBio_000695 NCCc1ccccc1S(=O)(=O)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C18 compound treatment 0.184 -0.00905 -0.26 0.185 -0.0105 -0.58 -0.5967 -0.9342 1501 SPBio_000696 NCCc1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C19 compound treatment 0.155 -0.038 -1.1 0.155 -0.0405 -2.24 -2.3615 -0.9458 3198318 SPBio_000697 C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C20 compound treatment 0.188 -0.00505 -0.15 0.187 -0.00854 -0.47 -0.437 -0.8839 1368 SPBio_000698 CCC(C)C(N)C1=NC(CS1)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)NCCCCC2NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(Cc4ccccc4)NC(=O)C(NC(=O)C(CCCN)NC2=O)C(C)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C21 compound treatment 0.175 -0.018 -0.52 0.162 -0.0335 -1.86 -1.68 -0.8717 2141061 SPBio_000699 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C22 compound treatment 0.167 -0.026 -0.75 0.168 -0.0275 -1.52 -1.6083 -0.9468 2060491 SPBio_000700 CC(C)CC(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc3ccc(=O)oc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C23 mock treatment 0.176 -0.017 -0.49 0.175 -0.0205 -1.14 -1.151 -0.9297 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 C24 mock treatment 0.188 -0.00505 -0.15 0.183 -0.0125 -0.69 -0.5935 -0.8372 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D01 mock treatment 0.199 0.00595 0.17 0.206 0.0105 0.58 0.5306 0.8789 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D02 mock treatment 0.185 -0.00805 -0.23 0.189 -0.00654 -0.36 -0.4199 -0.9769 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D03 compound treatment 0.19 -0.00305 -0.09 0.194 -0.00154 -0.09 -0.1223 -0.9999 2060503 SPBio_000701 C1Oc2ccc(cc2O1)[C@H]3OC[C@@H]4[C@@H](OC[C@H]34)c5ccc6OCOc6c5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D04 compound treatment 0.138 -0.055 -1.59 0.152 -0.0435 -2.41 -2.8253 -0.9795 1070 SPBio_000702 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D05 compound treatment 0.162 -0.031 -0.89 0.177 -0.0185 -1.03 -1.3581 -0.9977 2060397 SPBio_000703 COc1ccc2C(=O)/C(=C/c3ccc(OC)c(O)c3)/COc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D06 compound treatment 0.136 -0.057 -1.64 0.136 -0.0595 -3.29 -3.4921 -0.9485 804 SPBio_000704 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D07 compound treatment 0.177 -0.016 -0.46 0.18 -0.0155 -0.86 -0.935 -0.9577 2069258 SPBio_000705 COc1ccc(c(OC)c1O)c2coc3cc(O)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D08 compound treatment 0.182 -0.011 -0.32 0.189 -0.00654 -0.36 -0.481 -0.998 1091345 SPBio_000706 Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D09 compound treatment 0.189 -0.00405 -0.12 0.178 -0.0175 -0.97 -0.7687 -0.7864 1022 SPBio_000707 COc1cc(OC)c2ccc(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D10 compound treatment 0.177 -0.016 -0.46 0.18 -0.0155 -0.86 -0.935 -0.9577 909 SPBio_000708 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D11 compound treatment 0.187 -0.00605 -0.17 0.192 -0.00354 -0.2 -0.2617 -0.9983 2060379 SPBio_000709 COc1ccc(cc1)c2coc3c(OC)c(OC)ccc3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D12 compound treatment 0.174 -0.019 -0.55 0.192 -0.00354 -0.2 -0.5267 -0.9036 599 SPBio_000710 Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D13 compound treatment 0.205 0.012 0.34 0.2 0.00446 0.25 0.4181 0.9866 3173357 SPBio_000711 CC(=C)[C@@H]1CC[C@@]2(CCC3[C@H](CCC4[C@@]3(C)CCC5C(C)(C)[C@H](O)CC[C@@]54C)C12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D14 compound treatment 0.188 -0.00505 -0.15 0.192 -0.00354 -0.2 -0.2413 -0.9893 3173213 SPBio_000712 COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)C(O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D15 compound treatment 0.182 -0.011 -0.32 0.19 -0.00554 -0.31 -0.4419 -0.9998 2069325 SPBio_000713 OC(=O)/C=C/C=C/c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D16 compound treatment 0.186 -0.00705 -0.2 0.194 -0.00154 -0.09 -0.2039 -0.9256 3078281 SPBio_000714 C[C@H]1OC(C(O)[C@@H]1O)n2cc(F)c(=O)[nH]c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D17 compound treatment 0.194 9.53E-4 0.03 0.197 0.00146 0.08 0.0766 0.8971 3173762 SPBio_000715 CC1OC(O[C@@H]/2CC3O[C@@](O)(C[C@H](O)C3C(=O)O)CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)C(O)[C@H](N)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D18 compound treatment 0.09 -0.103 -2.97 0.084 -0.112 -6.17 -6.464 -0.9438 1477 SPBio_000716 O=C1O[Pt]OC(=O)C21CCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D19 compound treatment 0.125 -0.068 -1.96 0.126 -0.0695 -3.85 -4.1075 -0.9511 1907763 SPBio_000717 Oc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D20 compound treatment 0.04 -0.153 -4.41 0.043 -0.153 -8.44 -9.0872 -0.9542 1475 SPBio_000718 Cl[Pt]Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D21 compound treatment 0.186 -0.00705 -0.2 0.191 -0.00454 -0.25 -0.3212 -0.9944 1913676 SPBio_000719 COc1ccc(cc1)C(=O)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D22 compound treatment 0.184 -0.00905 -0.26 0.185 -0.0105 -0.58 -0.5967 -0.9342 2080598 SPBio_000720 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D23 mock treatment 0.185 -0.00805 -0.23 0.194 -0.00154 -0.09 -0.2242 -0.9075 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 D24 mock treatment 0.187 -0.00605 -0.17 0.194 -0.00154 -0.09 -0.1835 -0.9458 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E01 mock treatment 0.198 0.00495 0.14 0.197 0.00146 0.08 0.1581 0.9637 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E02 mock treatment 0.192 -0.00105 -0.03 0.196 4.6E-4 0.03 -0.0033 -0.0842 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E03 compound treatment 0.205 0.012 0.34 0.189 -0.00654 -0.36 -0.0122 -0.0245 2060173 SPBio_000721 CC(C)C1CCC(C)(O)C2CCC(=CC12)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E04 compound treatment 0.064 -0.129 -3.72 0.062 -0.134 -7.39 -7.8547 -0.9495 2060454 SPBio_000722 Oc1cc(O)c2c(=O)cc(oc2c1)c3cc(O)c(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E05 compound treatment 0.188 -0.00505 -0.15 0.191 -0.00454 -0.25 -0.2805 -0.9663 3174242 SPBio_000723 OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E06 compound treatment 0.189 -0.00405 -0.12 0.188 -0.00754 -0.42 -0.3775 -0.8714 1482 SPBio_000724 CN1CCc2cc3OCOc3cc2C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E07 compound treatment 0.196 0.00295 0.09 0.188 -0.00754 -0.42 -0.2348 -0.5515 1000946 SPBio_000725 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E08 compound treatment 0.189 -0.00405 -0.12 0.182 -0.0135 -0.75 -0.6122 -0.8075 1398 SPBio_000726 CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E09 compound treatment 0.197 0.00395 0.11 0.19 -0.00554 -0.31 -0.1362 -0.4164 3078462 SPBio_000727 [Na+].[O-]C(=O)CF 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E10 compound treatment 0.2 0.00695 0.2 0.197 0.00146 0.08 0.1988 0.9202 1588 SPBio_000728 CC(=O)C1C(=O)C=C2Oc3c(c(O)c(C)c(O)c3C(=O)C)C2(C)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E11 compound treatment 0.193 -4.69E-5 0.0 0.203 0.00746 0.41 0.2909 0.7048 465 SPBio_000729 NCCc1c[nH]cn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E12 compound treatment 0.183 -0.01 -0.29 0.182 -0.0135 -0.75 -0.7345 -0.9145 2060490 SPBio_000730 C/C=C(\C)/C(=O)O[C@H]1[C@@H](OC(=O)C)C(C)(C)Oc2ccc3ccc(=O)oc3c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E13 compound treatment 0.188 -0.00505 -0.15 0.184 -0.0115 -0.64 -0.5543 -0.8465 1000060 SPBio_000731 COC(=O)C1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E14 compound treatment 0.184 -0.00905 -0.26 0.19 -0.00554 -0.31 -0.4011 -0.9968 1000136 SPBio_000732 CC12CCC3C(=CCc4cc(O)ccc34)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E15 compound treatment 0.194 9.53E-4 0.03 0.191 -0.00454 -0.25 -0.1582 -0.626 1243 SPBio_000733 OC[C@H]1OC(C[C@H]1O)n2cc(F)c(=O)[nH]c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E16 compound treatment 0.209 0.016 0.46 0.218 0.0225 1.24 1.2039 0.9085 2060357 SPBio_000734 CC(=O)O[C@@H]1CC2C(C)(C)CCC(=O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E17 compound treatment 0.19 -0.00305 -0.09 0.204 0.00846 0.47 0.2689 0.5646 1498 SPBio_000735 OC(=O)P(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E18 compound treatment 0.199 0.00595 0.17 0.206 0.0105 0.58 0.5306 0.8789 3078271 SPBio_000736 COC(=O)C[C@H]1C(C)(C)[C@H](O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H](C3=C)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E19 compound treatment 0.188 -0.00505 -0.15 0.197 0.00146 0.08 -0.0457 -0.2748 3198319 SPBio_000737 O=C1O[C@]2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E20 compound treatment 0.188 -0.00505 -0.15 0.189 -0.00654 -0.36 -0.3587 -0.9198 2060049 SPBio_000738 Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E21 compound treatment 0.189 -0.00405 -0.12 0.193 -0.00254 -0.14 -0.1818 -0.9957 1290 SPBio_000739 OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E22 compound treatment 0.197 0.00395 0.11 0.201 0.00546 0.3 0.2942 0.9111 2060435 SPBio_000740 COC(=O)C(OC(=O)C)[C@H]1C(C)(C)C(=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC(C3=C)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E23 mock treatment 0.192 -0.00105 -0.03 0.191 -0.00454 -0.25 -0.1989 -0.7864 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 E24 mock treatment 0.196 0.00295 0.09 0.202 0.00646 0.36 0.3129 0.8517 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F01 mock treatment 0.205 0.012 0.34 0.217 0.0215 1.19 1.0832 0.8761 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F02 mock treatment 0.197 0.00395 0.11 0.19 -0.00554 -0.31 -0.1362 -0.4164 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F03 compound treatment 0.191 -0.00205 -0.06 0.196 4.6E-4 0.03 -0.0237 -0.3689 2060314 SPBio_000741 COC(=O)c1c(C)c2Oc3c(Cl)c(OC)c(Cl)c(C)c3C(=O)Oc2c(C)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F04 compound treatment 0.194 9.53E-4 0.03 0.206 0.0105 0.58 0.4287 0.7398 1000048 SPBio_000742 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F05 compound treatment 0.181 -0.012 -0.35 0.18 -0.0155 -0.86 -0.8535 -0.9204 401 SPBio_000743 COc1cccc2c1cc([N+](=O)[O-])c3c(cc4OCOc4c23)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F06 compound treatment 0.187 -0.00605 -0.17 0.198 0.00246 0.14 -0.027 -0.122 1537 SPBio_000744 NC(Cc1ccc(F)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F07 compound treatment 0.185 -0.00805 -0.23 0.182 -0.0135 -0.75 -0.6937 -0.8846 2060376 SPBio_000745 CC(=O)Oc1cccc2C(=O)c3cc(cc(OC(=O)C)c3C(=O)c12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F08 compound treatment 0.194 9.53E-4 0.03 0.204 0.00846 0.47 0.3504 0.7473 383 SPBio_000746 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F09 compound treatment 0.189 -0.00405 -0.12 0.196 4.6E-4 0.03 -0.0645 -0.54 1334 SPBio_000747 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F10 compound treatment 0.203 0.00995 0.29 0.185 -0.0105 -0.58 -0.2095 -0.3224 767 SPBio_000748 OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC(C#N)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F11 compound treatment 0.195 0.00195 0.06 0.199 0.00346 0.19 0.1752 0.8779 1314 SPBio_000749 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F12 compound treatment 0.196 0.00295 0.09 0.196 4.6E-4 0.03 0.0782 0.8801 598 SPBio_000750 Oc1cc2c(=O)oc3c(O)c(O)cc4c(=O)oc(c1O)c2c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F13 compound treatment 0.182 -0.011 -0.32 0.179 -0.0165 -0.92 -0.8722 -0.9002 2060316 SPBio_000751 COc1c2C=CC(C)(C)Oc2cc3occ(c4ccc5OCOc5c4)c(=O)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F14 compound treatment 0.191 -0.00205 -0.06 0.187 -0.00854 -0.47 -0.3758 -0.7893 1539 SPBio_000752 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F15 compound treatment 0.183 -0.01 -0.29 0.196 4.6E-4 0.03 -0.1868 -0.6424 960 SPBio_000753 C1N2CN3CN1CN(C2)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F16 compound treatment 0.194 9.53E-4 0.03 0.197 0.00146 0.08 0.0766 0.8971 1371 SPBio_000754 CN(C)c1nc(nc(n1)N(C)C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F17 compound treatment 0.18 -0.013 -0.38 0.192 -0.00354 -0.2 -0.4044 -0.9538 437 SPBio_000755 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F18 compound treatment 0.131 -0.062 -1.79 0.133 -0.0625 -3.46 -3.7114 -0.9528 1135 SPBio_000756 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F19 compound treatment 0.194 9.53E-4 0.03 0.199 0.00346 0.19 0.1548 0.8004 1005 SPBio_000757 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F20 compound treatment 0.193 -4.69E-5 0.0 0.19 -0.00554 -0.31 -0.2177 -0.7102 726 SPBio_000758 CCOC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F21 compound treatment 0.185 -0.00805 -0.23 0.207 0.0115 0.63 0.2844 0.4212 3078274 SPBio_000759 N[C@H](CO)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F22 compound treatment 0.194 9.53E-4 0.03 0.189 -0.00654 -0.36 -0.2364 -0.6515 946 SPBio_000760 OCCNC(=O)Cn1ccnc1[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F23 mock treatment 0.189 -0.00405 -0.12 0.184 -0.0115 -0.64 -0.534 -0.8227 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 F24 mock treatment 0.201 0.00795 0.23 0.201 0.00546 0.3 0.3757 0.9907 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G01 mock treatment 0.195 0.00195 0.06 0.192 -0.00354 -0.2 -0.0987 -0.4843 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G02 mock treatment 0.192 -0.00105 -0.03 0.199 0.00346 0.19 0.114 0.5884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G03 compound treatment 0.187 -0.00605 -0.17 0.187 -0.00854 -0.47 -0.4573 -0.9081 1107153 SPBio_000761 CC(=O)c1cc2C=CC(C)(C)Oc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G04 compound treatment 0.19 -0.00305 -0.09 0.192 -0.00354 -0.2 -0.2006 -0.9345 2069251 SPBio_000762 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)C[C@H](O)[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@]54[C@]13C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G05 compound treatment 0.182 -0.011 -0.32 0.188 -0.00754 -0.42 -0.5201 -0.9911 1984013 SPBio_000763 C/C=C/c1ccc2OCOc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G06 compound treatment 0.187 -0.00605 -0.17 0.195 -5.4E-4 -0.03 -0.1444 -0.8164 3078272 SPBio_000764 [Na+].[O-]S(=O)(=O)CCS 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G07 compound treatment 0.186 -0.00705 -0.2 0.15 -0.0455 -2.52 -1.9253 -0.7616 2561 SPBio_000765 Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G08 compound treatment 0.208 0.015 0.43 0.197 0.00146 0.08 0.3619 0.8253 1225 SPBio_000766 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G09 compound treatment 0.205 0.012 0.34 0.194 -0.00154 -0.09 0.1834 0.5167 2069276 SPBio_000767 COc1cc(cc(OCc2ccccc2)c1OC)c3coc4cc(OCc5ccccc5)c(OC)c(O)c4c3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G10 compound treatment 0.19 -0.00305 -0.09 0.194 -0.00154 -0.09 -0.1223 -0.9999 2060402 SPBio_000768 COc1ccc2CC[C@H]3CC(=O)CC[C@]3(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G11 compound treatment 0.174 -0.019 -0.55 0.173 -0.0225 -1.25 -1.27 -0.9321 1001923 SPBio_000769 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G12 compound treatment 0.239 0.046 1.32 0.231 0.0355 1.96 2.3239 0.9817 2069256 SPBio_000770 COc1cc2OCOc2cc1/C=C/C(=O)c3cc(OC)c(OC)cc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G13 compound treatment 0.195 0.00195 0.06 0.2 0.00446 0.25 0.2143 0.8467 1189 SPBio_000771 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G14 compound treatment 0.192 -0.00105 -0.03 0.185 -0.0105 -0.58 -0.4337 -0.7427 703 SPBio_000772 OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G15 compound treatment 0.182 -0.011 -0.32 0.192 -0.00354 -0.2 -0.3636 -0.9728 866 SPBio_000773 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G16 compound treatment 0.197 0.00395 0.11 0.189 -0.00654 -0.36 -0.1753 -0.4621 976 SPBio_000774 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G17 compound treatment 0.19 -0.00305 -0.09 0.187 -0.00854 -0.47 -0.3962 -0.8244 1105 SPBio_000775 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G18 compound treatment 0.196 0.00295 0.09 0.203 0.00746 0.41 0.3521 0.8353 2060370 SPBio_000776 COc1cc2OCOc2cc1c3coc4c5C=CC(C)(C)Oc5c(OC)cc4c3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G19 compound treatment 0.186 -0.00705 -0.2 0.175 -0.0205 -1.14 -0.9472 -0.8205 2097 SPBio_000777 CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G20 compound treatment 0.186 -0.00705 -0.2 0.197 0.00146 0.08 -0.0865 -0.3957 935 SPBio_000778 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G21 compound treatment 0.187 -0.00605 -0.17 0.196 4.6E-4 0.03 -0.1052 -0.5974 3174101 SPBio_000779 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G22 compound treatment 0.181 -0.012 -0.35 0.187 -0.00854 -0.47 -0.5796 -0.9885 2060092 SPBio_000780 CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CCC3C4CC=C(C(=O)C)[C@@]4(C)C(=O)CC32)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G23 mock treatment 0.192 -0.00105 -0.03 0.184 -0.0115 -0.64 -0.4728 -0.7397 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 G24 mock treatment 0.193 -4.69E-5 0.0 0.192 -0.00354 -0.2 -0.1394 -0.712 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H01 mock treatment 0.196 0.00295 0.09 0.198 0.00246 0.14 0.1564 0.9744 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H02 mock treatment 0.19 -0.00305 -0.09 0.197 0.00146 0.08 -0.005 -0.0416 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H03 compound treatment 0.186 -0.00705 -0.2 0.183 -0.0125 -0.69 -0.6342 -0.8773 3078275 SPBio_000781 C[C@@H](N)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H04 compound treatment 0.184 -0.00905 -0.26 0.183 -0.0125 -0.69 -0.675 -0.9107 695 SPBio_000782 CC1CCC(CC1)NC(=O)N(CCCl)N=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H05 compound treatment 0.193 -4.69E-5 0.0 0.189 -0.00654 -0.36 -0.2568 -0.7097 1000069 SPBio_000783 COc1ccc2C[C@H]3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)[C@@H](Cc8ccc(Oc1c2)cc8)c75)cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H06 compound treatment 0.18 -0.013 -0.38 0.186 -0.00954 -0.53 -0.6391 -0.9862 1394 SPBio_000784 BrCCC(=O)N1CCN(CC1)C(=O)CCBr 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H07 compound treatment 0.185 -0.00805 -0.23 0.185 -0.0105 -0.58 -0.5764 -0.9184 3078276 SPBio_000785 COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H08 compound treatment 0.187 -0.00605 -0.17 0.186 -0.00954 -0.53 -0.4965 -0.8932 3198421 SPBio_000786 CCC(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)C12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H09 compound treatment 0.178 -0.015 -0.43 0.185 -0.0105 -0.58 -0.719 -0.9894 3078277 SPBio_000787 CN[C@H]1[C@@H](O)[C@H]2O[C@@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H10 compound treatment 0.196 0.00295 0.09 0.189 -0.00654 -0.36 -0.1957 -0.5264 1211 SPBio_000788 CON 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H11 compound treatment 0.183 -0.01 -0.29 0.188 -0.00754 -0.42 -0.4997 -0.9841 1001954 SPBio_000789 C/C=C/1\[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N)CC(=C2)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H12 compound treatment 0.186 -0.00705 -0.2 0.193 -0.00254 -0.14 -0.243 -0.9838 2554 SPBio_000790 C[C@H]1[C@H]2CCC3C4CC=C5C[C@H](CC[C@]5(C)C4CC[C@]23CN1C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H13 compound treatment 0.19 -0.00305 -0.09 0.189 -0.00654 -0.36 -0.318 -0.8539 3198419 SPBio_000791 COc1ccc2cc3c4cc(OC)c(OC)cc4cc[n+]3cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H14 compound treatment 0.197 0.00395 0.11 0.19 -0.00554 -0.31 -0.1362 -0.4164 1307 SPBio_000792 ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H15 compound treatment 0.187 -0.00605 -0.17 0.206 0.0105 0.58 0.286 0.4732 1017172 SPBio_000793 C=CCSCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H16 compound treatment 0.183 -0.01 -0.29 0.187 -0.00854 -0.47 -0.5389 -0.9724 2557 SPBio_000794 COS(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H17 compound treatment 0.182 -0.011 -0.32 0.191 -0.00454 -0.25 -0.4028 -0.9931 1117560 SPBio_000795 CC(=C)C1CCC(=CC1)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H18 compound treatment 0.185 -0.00805 -0.23 0.186 -0.00954 -0.53 -0.5372 -0.9318 3198422 SPBio_000796 CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H]3OC4(O[C@@H]3[C@@H]2O)O[C@H](C(N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H19 compound treatment 0.187 -0.00605 -0.17 0.184 -0.0115 -0.64 -0.5747 -0.8684 1047 SPBio_000797 CN(C)CCCN1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H20 compound treatment 0.182 -0.011 -0.32 0.183 -0.0125 -0.69 -0.7157 -0.9376 417 SPBio_000798 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H21 compound treatment 0.193 -4.69E-5 0.0 0.202 0.00646 0.36 0.2518 0.7044 681 SPBio_000799 CC(CN1c2ccccc2Sc3ccccc13)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H22 compound treatment 0.18 -0.013 -0.38 0.186 -0.00954 -0.53 -0.6391 -0.9862 3046992 SPBio_000800 CO[C@]12[C@@H]3NC3CN2C4=C([C@@H]1COC(=O)N)C(=O)C(=C(C)C4=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H23 mock treatment 0.192 -0.00105 -0.03 0.197 0.00146 0.08 0.0358 0.415 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 H24 mock treatment 0.193 -4.69E-5 0.0 0.179 -0.0165 -0.92 -0.6481 -0.7081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I01 mock treatment 0.197 0.00395 0.11 0.199 0.00346 0.19 0.2159 0.9693 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I02 mock treatment 0.193 -4.69E-5 0.0 0.195 -5.4E-4 -0.03 -0.0221 -0.7383 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I03 compound treatment 0.127 -0.066 -1.9 0.13 -0.0655 -3.63 -3.9103 -0.9547 647 SPBio_000801 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I04 compound treatment 0.181 -0.012 -0.35 0.19 -0.00554 -0.31 -0.4623 -0.9981 2060425 SPBio_000802 COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C[C@@H](OC(=O)C)[C@]43C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I05 compound treatment 0.19 -0.00305 -0.09 0.195 -5.4E-4 -0.03 -0.0832 -0.8971 3174492 SPBio_000803 CN1[C@H]2CC3CC1C(O)C2O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I06 compound treatment 0.176 -0.017 -0.49 0.181 -0.0145 -0.8 -0.9163 -0.972 1028 SPBio_000804 Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I07 compound treatment 0.19 -0.00305 -0.09 0.197 0.00146 0.08 -0.005 -0.0416 1029487 SPBio_000805 OCC(O)Cc1ccc2OCOc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I08 compound treatment 0.184 -0.00905 -0.26 0.178 -0.0175 -0.97 -0.8706 -0.8664 3198323 SPBio_000806 COc1cc(OC)c2c(=O)c(coc2c1)c3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I09 compound treatment 0.189 -0.00405 -0.12 0.184 -0.0115 -0.64 -0.534 -0.8227 3078463 SPBio_000807 CCOC(=O)c1c(C)cc(OC)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I10 compound treatment 0.2 0.00695 0.2 0.203 0.00746 0.41 0.4336 0.9449 986 SPBio_000808 CN1CC(=O)NC1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I11 compound treatment 0.195 0.00195 0.06 0.19 -0.00554 -0.31 -0.1769 -0.5677 2060194 SPBio_000809 COc1cc(O)c(C(=O)O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I12 compound treatment 0.19 -0.00305 -0.09 0.193 -0.00254 -0.14 -0.1615 -0.9744 1013 SPBio_000810 Cc1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I13 compound treatment 0.193 -4.69E-5 0.0 0.192 -0.00354 -0.2 -0.1394 -0.712 1514 SPBio_000811 CC1OC1P(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I14 compound treatment 0.196 0.00295 0.09 0.181 -0.0145 -0.8 -0.5087 -0.6288 1005991 SPBio_000812 O=C1c2ccccc2-c3cccc4cccc1c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I15 compound treatment 0.208 0.015 0.43 0.202 0.00646 0.36 0.5575 0.9957 1191 SPBio_000813 Oc1c(Cl)cc(Cl)c2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I16 compound treatment 0.188 -0.00505 -0.15 0.201 0.00546 0.3 0.1108 0.3304 2777 SPBio_000814 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I17 compound treatment 0.189 -0.00405 -0.12 0.184 -0.0115 -0.64 -0.534 -0.8227 3172720 SPBio_000815 CNC(C)[C@@H]1CC[C@@H](N)[C@@H](OC2[C@@H](N)C[C@@H](N)[C@H](OC3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I18 compound treatment 0.137 -0.056 -1.62 0.141 -0.0545 -3.02 -3.2761 -0.9571 1294 SPBio_000816 CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I19 compound treatment 0.188 -0.00505 -0.15 0.193 -0.00254 -0.14 -0.2022 -0.9999 927 SPBio_000817 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I20 compound treatment 0.191 -0.00205 -0.06 0.191 -0.00454 -0.25 -0.2193 -0.8501 1092 SPBio_000818 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I21 compound treatment 0.182 -0.011 -0.32 0.179 -0.0165 -0.92 -0.8722 -0.9002 1019607 SPBio_000819 CN(C)Cc1c(C)[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I22 compound treatment 0.195 0.00195 0.06 0.201 0.00546 0.3 0.2534 0.8247 446 SPBio_000820 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I23 mock treatment 0.185 -0.00805 -0.23 0.186 -0.00954 -0.53 -0.5372 -0.9318 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 I24 mock treatment 0.187 -0.00605 -0.17 0.187 -0.00854 -0.47 -0.4573 -0.9081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J01 mock treatment 0.186 -0.00705 -0.2 0.196 4.6E-4 0.03 -0.1256 -0.6136 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J02 mock treatment 0.184 -0.00905 -0.26 0.194 -0.00154 -0.09 -0.2446 -0.8917 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J03 compound treatment 0.179 -0.014 -0.4 0.178 -0.0175 -0.97 -0.9725 -0.9248 1175 SPBio_000821 Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J04 compound treatment 0.184 -0.00905 -0.26 0.184 -0.0115 -0.64 -0.6359 -0.922 3172714 SPBio_000822 C[n+]1ccccc1/C=N/O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J05 compound treatment 0.189 -0.00405 -0.12 0.189 -0.00654 -0.36 -0.3383 -0.89 856 SPBio_000823 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J06 compound treatment 0.185 -0.00805 -0.23 0.199 0.00346 0.19 -0.0286 -0.0952 1000105 SPBio_000824 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J07 compound treatment 0.188 -0.00505 -0.15 0.188 -0.00754 -0.42 -0.3978 -0.9005 1000127 SPBio_000825 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J08 compound treatment 0.222 0.029 0.83 0.22 0.0245 1.35 1.5471 0.973 3471036 SPBio_000826 OC(=O)C1=C(C[n+]2ccccc2)CSC3C(NC(=O)Cc4cccs4)C(=O)N31 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J09 compound treatment 0.186 -0.00705 -0.2 0.192 -0.00354 -0.2 -0.2821 -0.9998 1053 SPBio_000827 COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J10 compound treatment 0.187 -0.00605 -0.17 0.188 -0.00754 -0.42 -0.4182 -0.925 1338 SPBio_000828 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J11 compound treatment 0.185 -0.00805 -0.23 0.189 -0.00654 -0.36 -0.4199 -0.9769 938 SPBio_000829 Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J12 compound treatment 0.182 -0.011 -0.32 0.184 -0.0115 -0.64 -0.6766 -0.9483 1107 SPBio_000830 OC(=O)CN1CCNC1=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J13 compound treatment 0.181 -0.012 -0.35 0.183 -0.0125 -0.69 -0.7361 -0.9488 1146 SPBio_000831 Nc1ccc(cc1)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J14 compound treatment 0.183 -0.01 -0.29 0.19 -0.00554 -0.31 -0.4215 -0.9996 1271 SPBio_000832 CC(=O)OC(CC(=O)O)[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J15 compound treatment 0.185 -0.00805 -0.23 0.182 -0.0135 -0.75 -0.6937 -0.8846 721 SPBio_000833 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J16 compound treatment 0.185 -0.00805 -0.23 0.191 -0.00454 -0.25 -0.3416 -0.9992 1142 SPBio_000834 Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J17 compound treatment 0.193 -4.69E-5 0.0 0.183 -0.0125 -0.69 -0.4916 -0.7085 2060131 SPBio_000835 CCOC(=O)c1oc2c(OC)c(O)cc(O)c2c(=O)c1c3cc(OC)c(OC)c(OC)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J18 compound treatment 0.177 -0.016 -0.46 0.189 -0.00654 -0.36 -0.5829 -0.9926 725 SPBio_000836 CC(=C)[C@@H]1CCC(=CC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J19 compound treatment 0.188 -0.00505 -0.15 0.188 -0.00754 -0.42 -0.3978 -0.9005 3044782 SPBio_000837 NC(=N)N.OC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J20 compound treatment 0.177 -0.016 -0.46 0.178 -0.0175 -0.97 -1.0133 -0.9425 1372 SPBio_000838 OC(=O)c1cccnc1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J21 compound treatment 0.186 -0.00705 -0.2 0.193 -0.00254 -0.14 -0.243 -0.9838 1429 SPBio_000839 CCCCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J22 compound treatment 0.181 -0.012 -0.35 0.178 -0.0175 -0.97 -0.9317 -0.904 937 SPBio_000840 CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J23 mock treatment 0.183 -0.01 -0.29 0.186 -0.00954 -0.53 -0.578 -0.9601 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 J24 mock treatment 0.188 -0.00505 -0.15 0.194 -0.00154 -0.09 -0.1631 -0.9675 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K01 mock treatment 0.191 -0.00205 -0.06 0.194 -0.00154 -0.09 -0.102 -0.9839 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K02 mock treatment 0.201 0.00795 0.23 0.199 0.00346 0.19 0.2975 0.996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K03 compound treatment 0.191 -0.00205 -0.06 0.185 -0.0105 -0.58 -0.4541 -0.7747 3054976 SPBio_000841 CC(C)[C@@H]1CC[C@@H](C)CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K04 compound treatment 0.195 0.00195 0.06 0.195 -5.4E-4 -0.03 0.0187 0.2933 3173242 SPBio_000842 Nc1nc2cc(Cl)ccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K05 compound treatment 0.192 -0.00105 -0.03 0.199 0.00346 0.19 0.114 0.5884 2060306 SPBio_000843 C[C@@H](CCOC(=O)C)CCC=C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K06 compound treatment 0.198 0.00495 0.14 0.206 0.0105 0.58 0.5102 0.8559 2060291 SPBio_000844 CC(=O)O[C@@H]1CC2C(C)(C)[C@H](O)CC[C@]2(C)C3CC[C@@]4(C)[C@@H](OC(=O)C5OC54[C@]13C)c6ccoc6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K07 compound treatment 0.188 -0.00505 -0.15 0.198 0.00246 0.14 -0.0066 -0.0331 3235 SPBio_000845 OC(=O)c1ccccc1OC(=O)c2ccccc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K08 compound treatment 0.195 0.00195 0.06 0.193 -0.00254 -0.14 -0.0596 -0.3934 1156 SPBio_000846 OC(=O)c1cc(O)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K09 compound treatment 0.2 0.00695 0.2 0.195 -5.4E-4 -0.03 0.1206 0.5952 3177523 SPBio_000847 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O)[C@H](C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3[C@H]1C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K10 compound treatment 0.217 0.024 0.69 0.219 0.0235 1.3 1.406 0.9563 1308020 SPBio_000848 COc1ccc(cc1)c2cc(=O)c3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K11 compound treatment 0.194 9.53E-4 0.03 0.196 4.6E-4 0.03 0.0374 0.9993 1056 SPBio_000849 Nc1nc2nc[nH]c2c(=S)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K12 compound treatment 0.187 -0.00605 -0.17 0.193 -0.00254 -0.14 -0.2226 -0.9943 1599 SPBio_000850 C=CCc1ccc2OCOc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K13 compound treatment 0.186 -0.00705 -0.2 0.199 0.00346 0.19 -0.0082 -0.0295 999 SPBio_000851 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K14 compound treatment 0.193 -4.69E-5 0.0 0.19 -0.00554 -0.31 -0.2177 -0.7102 3058468 SPBio_000852 COc1ccc(OC)c(c1)C(O)C(C)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K15 compound treatment 0.185 -0.00805 -0.23 0.192 -0.00354 -0.2 -0.3025 -0.9965 1356 SPBio_000853 Oc1cccc2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K16 compound treatment 0.193 -4.69E-5 0.0 0.198 0.00246 0.14 0.0953 0.7001 2553 SPBio_000854 CNNC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K17 compound treatment 0.232 0.039 1.12 0.23 0.0345 1.91 2.1421 0.9681 3198320 SPBio_000855 Clc1ccc(CO/N=C(\Cn2ccnc2)/c3ccc(Cl)cc3Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K18 compound treatment 0.209 0.016 0.46 0.206 0.0105 0.58 0.7344 0.9935 422 SPBio_000856 Oc1cccc2C(=O)C=CC(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K19 compound treatment 0.183 -0.01 -0.29 0.187 -0.00854 -0.47 -0.5389 -0.9724 3047 SPBio_000857 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K20 compound treatment 0.227 0.034 0.98 0.228 0.0325 1.8 1.962 0.9592 3198324 SPBio_000858 C[C@@H]1O[C@@H](OC[C@H]2OC(Oc3c(oc4cc(O)cc(O)c4c3=O)c5ccc(O)c(O)c5)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K21 compound treatment 0.196 0.00295 0.09 0.187 -0.00854 -0.47 -0.2739 -0.5705 1003215 SPBio_000859 CC(C)C1=CC(=O)C(=CC1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K22 compound treatment 0.189 -0.00405 -0.12 0.194 -0.00154 -0.09 -0.1427 -0.9881 1330 SPBio_000860 ClCCN(CCCl)CCCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K23 mock treatment 0.185 -0.00805 -0.23 0.187 -0.00854 -0.47 -0.4981 -0.9463 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 K24 mock treatment 0.192 -0.00105 -0.03 0.213 0.0175 0.97 0.6618 0.6847 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L01 mock treatment 0.206 0.013 0.37 0.213 0.0175 0.97 0.9471 0.9145 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L02 mock treatment 0.193 -4.69E-5 0.0 0.197 0.00146 0.08 0.0562 0.6952 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L03 compound treatment 0.2 0.00695 0.2 0.2 0.00446 0.25 0.3162 0.9947 930 SPBio_000861 CC(CN1CCCCC1)C(=O)c2ccc(C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L04 compound treatment 0.189 -0.00405 -0.12 0.188 -0.00754 -0.42 -0.3775 -0.8714 1325 SPBio_000862 NC1(CCCC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L05 compound treatment 0.198 0.00495 0.14 0.205 0.00946 0.52 0.4711 0.8682 2576 SPBio_000863 S=C=NCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L06 compound treatment 0.204 0.011 0.32 0.204 0.00846 0.47 0.5542 0.9816 3173241 SPBio_000864 C[C@@]12CCC3C(CC[C@H]4C[C@@H](CC[C@@]43C)OS(=O)(=O)O)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L07 compound treatment 0.191 -0.00205 -0.06 0.184 -0.0115 -0.64 -0.4932 -0.7692 1099 SPBio_000865 CC(=O)NCCCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L08 compound treatment 0.185 -0.00805 -0.23 0.183 -0.0125 -0.69 -0.6546 -0.8948 1266 SPBio_000866 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L09 compound treatment 0.197 0.00395 0.11 0.195 -5.4E-4 -0.03 0.0595 0.5047 850 SPBio_000867 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L10 compound treatment 0.187 -0.00605 -0.17 0.196 4.6E-4 0.03 -0.1052 -0.5974 1081 SPBio_000868 Cc1c(N)c(=O)n(c2ccccc2)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L11 compound treatment 0.196 0.00295 0.09 0.211 0.0155 0.86 0.6651 0.7736 1413 SPBio_000869 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L12 compound treatment 0.189 -0.00405 -0.12 0.182 -0.0135 -0.75 -0.6122 -0.8075 1000116 SPBio_000870 CC(=O)CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L13 compound treatment 0.191 -0.00205 -0.06 0.2 0.00446 0.25 0.1328 0.5233 1433 SPBio_000871 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L14 compound treatment 0.189 -0.00405 -0.12 0.192 -0.00354 -0.2 -0.221 -0.9693 1075 SPBio_000872 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L15 compound treatment 0.181 -0.012 -0.35 0.183 -0.0125 -0.69 -0.7361 -0.9488 801 SPBio_000873 CN(C)CC/C=C/1\c2ccccc2Sc3ccc(Cl)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L16 compound treatment 0.187 -0.00605 -0.17 0.192 -0.00354 -0.2 -0.2617 -0.9983 1201 SPBio_000874 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L17 compound treatment 0.195 0.00195 0.06 0.195 -5.4E-4 -0.03 0.0187 0.2933 1278 SPBio_000875 COc1ccc(cc1O)c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L18 compound treatment 0.182 -0.011 -0.32 0.181 -0.0145 -0.8 -0.794 -0.9177 1061 SPBio_000876 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L19 compound treatment 0.196 0.00295 0.09 0.199 0.00346 0.19 0.1956 0.9334 3177517 SPBio_000877 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)C(O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L20 compound treatment 0.186 -0.00705 -0.2 0.191 -0.00454 -0.25 -0.3212 -0.9944 1341 SPBio_000878 CC(=O)OCC(COC(=O)C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L21 compound treatment 0.185 -0.00805 -0.23 0.197 0.00146 0.08 -0.1069 -0.4351 1162 SPBio_000879 Cc1c(NC(=O)c2cccnc2)c(=O)n(c3ccccc3)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L22 compound treatment 0.172 -0.021 -0.61 0.171 -0.0245 -1.36 -1.389 -0.934 3173364 SPBio_000880 C[C@H]1[C@@]2(C)CCC3C(CCC4C[C@H](CC[C@@]43C)O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@H]7OC[C@@H](O)[C@H](O)[C@H]7O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]6O)[C@H](O)[C@H]5O)C2O[C@]91CC[C@H](C)CN9 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L23 mock treatment 0.196 0.00295 0.09 0.196 4.6E-4 0.03 0.0782 0.8801 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 L24 mock treatment 0.196 0.00295 0.09 0.208 0.0125 0.69 0.5477 0.7884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M01 mock treatment 0.194 9.53E-4 0.03 0.205 0.00946 0.52 0.3896 0.7432 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M02 mock treatment 0.193 -4.69E-5 0.0 0.191 -0.00454 -0.25 -0.1786 -0.7109 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M03 compound treatment 0.187 -0.00605 -0.17 0.189 -0.00654 -0.36 -0.3791 -0.9439 3174245 SPBio_000881 OC[C@H]1O[C@@H](Oc2cc(O)cc(O)c2C(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M04 compound treatment 0.206 0.013 0.37 0.2 0.00446 0.25 0.4385 0.9798 1019365 SPBio_000882 COC1=CC(=O)C=C(OC)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M05 compound treatment 0.19 -0.00305 -0.09 0.194 -0.00154 -0.09 -0.1223 -0.9999 2060246 SPBio_000883 C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](C/C=C/3\[C@H](O)COC3=O)C(=C)CCC12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M06 compound treatment 0.198 0.00495 0.14 0.208 0.0125 0.69 0.5884 0.8358 2081029 SPBio_000884 CN/C(=N\C#N)/NCCSCc1nc[nH]c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M07 compound treatment 0.222 0.029 0.83 0.215 0.0195 1.08 1.3514 0.9921 907310 SPBio_000885 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M08 compound treatment 0.214 0.021 0.6 0.23 0.0345 1.91 1.7753 0.8876 2060352 SPBio_000886 O=C(O[C@H]1Cc2c(OC(=O)c3ccccc3)cc(OC(=O)c4ccccc4)cc2O[C@@H]1c5ccc(OC(=O)c6ccccc6)c(OC(=O)c7ccccc7)c5)c8ccccc8 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M09 compound treatment 0.271 0.078 2.25 0.262 0.0665 3.68 4.1889 0.9721 3057880 SPBio_000887 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M10 compound treatment 0.21 0.017 0.49 0.208 0.0125 0.69 0.833 0.9858 847 SPBio_000888 CC(=CCC/C(=C/CO)/C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M11 compound treatment 0.18 -0.013 -0.38 0.183 -0.0125 -0.69 -0.7565 -0.9586 3060195 SPBio_000889 COC(C)(C)CCC[C@H](C)C/C=C/C(=C/C(=O)OC(C)C)/C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M12 compound treatment 0.194 9.53E-4 0.03 0.196 4.6E-4 0.03 0.0374 0.9993 1029 SPBio_000890 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M13 compound treatment 0.209 0.016 0.46 0.209 0.0135 0.74 0.8518 0.9731 3173342 SPBio_000891 CO/N=C(/C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M14 compound treatment 0.199 0.00595 0.17 0.195 -5.4E-4 -0.03 0.1002 0.5754 784 SPBio_000892 Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M15 compound treatment 0.192 -0.00105 -0.03 0.189 -0.00654 -0.36 -0.2772 -0.7634 370 SPBio_000893 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M16 compound treatment 0.186 -0.00705 -0.2 0.197 0.00146 0.08 -0.0865 -0.3957 1195 SPBio_000894 C[C@@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CCC1C5=CC(=O)OC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M17 compound treatment 0.187 -0.00605 -0.17 0.189 -0.00654 -0.36 -0.3791 -0.9439 3198321 SPBio_000895 CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M18 compound treatment 0.193 -4.69E-5 0.0 0.199 0.00346 0.19 0.1344 0.7021 1256 SPBio_000896 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M19 compound treatment 0.172 -0.021 -0.61 0.175 -0.0205 -1.14 -1.2325 -0.9568 1713087 SPBio_000897 COc1ccc(cc1OC)c2cc(=O)c3ccccc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M20 compound treatment 0.196 0.00295 0.09 0.193 -0.00254 -0.14 -0.0392 -0.2385 41 SPBio_000898 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M21 compound treatment 0.179 -0.014 -0.4 0.184 -0.0115 -0.64 -0.7378 -0.9758 3058622 SPBio_000899 OC1=CC2=C3c4ccc(O)cc4OC[C@]3(O)CC2=CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M22 compound treatment 0.188 -0.00505 -0.15 0.184 -0.0115 -0.64 -0.5543 -0.8465 2060048 SPBio_000900 CC(=O)c1c(O)c(C)c(O)c2c1oc3c(C(=O)C)c(O)c(C)c(O)c32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M23 mock treatment 0.18 -0.013 -0.38 0.19 -0.00554 -0.31 -0.4826 -0.9949 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 M24 mock treatment 0.187 -0.00605 -0.17 0.194 -0.00154 -0.09 -0.1835 -0.9458 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N01 mock treatment 0.197 0.00395 0.11 0.206 0.0105 0.58 0.4898 0.8304 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N02 mock treatment 0.185 -0.00805 -0.23 0.183 -0.0125 -0.69 -0.6546 -0.8948 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N03 compound treatment 0.194 9.53E-4 0.03 0.189 -0.00654 -0.36 -0.2364 -0.6515 860 SPBio_000901 CN(C)C(=O)Oc1ccc[n+](C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N04 compound treatment 0.201 0.00795 0.23 0.191 -0.00454 -0.25 -0.0155 -0.0456 2407 SPBio_000902 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N05 compound treatment 0.199 0.00595 0.17 0.207 0.0115 0.63 0.5697 0.8673 1268 SPBio_000903 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N06 compound treatment 0.19 -0.00305 -0.09 0.196 4.6E-4 0.03 -0.0441 -0.4822 811 SPBio_000904 CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N07 compound treatment 0.186 -0.00705 -0.2 0.197 0.00146 0.08 -0.0865 -0.3957 1100 SPBio_000905 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N08 compound treatment 0.212 0.019 0.55 0.215 0.0195 1.08 1.1476 0.9505 928 SPBio_000906 CC(=O)O[Hg]c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N09 compound treatment 0.225 0.032 0.92 0.217 0.0215 1.19 1.4908 0.9921 3173346 SPBio_000907 CC[C@H](C1OC(CC)(C[C@@H]1C)C2CC[C@](O)(CC)[C@H](C)O2)C(=O)C(C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N10 compound treatment 0.204 0.011 0.32 0.203 0.00746 0.41 0.5151 0.9912 1374 SPBio_000908 Oc1c(Br)cc(Br)c2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N11 compound treatment 0.202 0.00895 0.26 0.203 0.00746 0.41 0.4743 0.9744 1274 SPBio_000909 C1CN2C[C@@H](N=C2S1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N12 compound treatment 0.199 0.00595 0.17 0.198 0.00246 0.14 0.2176 0.9934 816 SPBio_000910 Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N13 compound treatment 0.194 9.53E-4 0.03 0.198 0.00246 0.14 0.1157 0.833 1232 SPBio_000911 OC1=C(O)C(=O)C(=C(O)C1=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N14 compound treatment 0.189 -0.00405 -0.12 0.189 -0.00654 -0.36 -0.3383 -0.89 471 SPBio_000912 CCCC(CCC)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N15 compound treatment 0.199 0.00595 0.17 0.222 0.0265 1.46 1.1566 0.7846 1051 SPBio_000913 CC(=O)Oc1ccc(Cl)c2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N16 compound treatment 0.193 -4.69E-5 0.0 0.199 0.00346 0.19 0.1344 0.7021 1044 SPBio_000914 C[C@H](CCC(=O)O)[C@H]1CCC2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N17 compound treatment 0.203 0.00995 0.29 0.195 -5.4E-4 -0.03 0.1817 0.6301 975 SPBio_000915 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N18 compound treatment 0.189 -0.00405 -0.12 0.201 0.00546 0.3 0.1312 0.405 1000 SPBio_000916 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N19 compound treatment 0.196 0.00295 0.09 0.197 0.00146 0.08 0.1173 0.9997 798 SPBio_000917 CCCCCCOc1ccccc1C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N20 compound treatment 0.187 -0.00605 -0.17 0.191 -0.00454 -0.25 -0.3008 -0.9841 977 SPBio_000918 C[C@@]12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=C[C@@]43C)C2C[C@@H](O)[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N21 compound treatment 0.202 0.00895 0.26 0.199 0.00346 0.19 0.3179 0.9892 1000115 SPBio_000919 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N22 compound treatment 0.244 0.051 1.47 0.237 0.0415 2.29 2.6606 0.9768 971 SPBio_000920 CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N23 mock treatment 0.193 -4.69E-5 0.0 0.188 -0.00754 -0.42 -0.2959 -0.7094 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 N24 mock treatment 0.198 0.00495 0.14 0.191 -0.00454 -0.25 -0.0767 -0.2653 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O01 mock treatment 0.191 -0.00205 -0.06 0.199 0.00346 0.19 0.0937 0.4675 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O02 mock treatment 0.2 0.00695 0.2 0.203 0.00746 0.41 0.4336 0.9449 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O03 compound treatment 0.187 -0.00605 -0.17 0.194 -0.00154 -0.09 -0.1835 -0.9458 1053058 SPBio_000921 COc1cc(OC)c2c(=O)c(O)c(oc2c1)c3ccc(OC)c(OC)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O04 compound treatment 0.196 0.00295 0.09 0.205 0.00946 0.52 0.4303 0.8114 1003514 SPBio_000922 COc1cc(cc(OC)c1OC)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O05 compound treatment 0.209 0.016 0.46 0.229 0.0335 1.85 1.6342 0.8567 3055171 SPBio_000923 COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CCc5c(C)c(O)c(O)cc5[C@]4(C)CC[C@@]3(C)C2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O06 compound treatment 0.192 -0.00105 -0.03 0.201 0.00546 0.3 0.1923 0.6333 2060483 SPBio_000924 CC(=O)N[C@@H](CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O07 compound treatment 0.204 0.011 0.32 0.204 0.00846 0.47 0.5542 0.9816 2069289 SPBio_000925 CC(=O)Oc1cc2c(CC3OC34[C@@]2(C)CC[C@@]5(C)C6C[C@@](C)(CC[C@]6(C)CC[C@]45C)C(=O)O)c(C)c1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O08 compound treatment 0.228 0.035 1.01 0.223 0.0275 1.52 1.7867 0.9801 3078273 SPBio_000926 COc1cc(C)c(C(=O)Oc2cc(C)c(O)c(C(=O)O)c2C)c(O)c1C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O09 compound treatment 0.195 0.00195 0.06 0.193 -0.00254 -0.14 -0.0596 -0.3934 3198322 SPBio_000927 CC1CNC(=O)CCC2(C)C(CC(=O)N)C3N4C2=C(C)C5=N6C(=CC7=N8C(=C(C)C9=N(C3(C)C(C)(CC(=O)N)C9CCC(=O)N)[Co+]486(C[C@H]%10OC([C@H](O)[C@@H]%10O)n%11cnc%12c(N)ncnc%11%12)N%13=CN(C%14O[C@H](CO)[C@@H](OP(=O)(O)O1)[C@H]%14O)c%15cc(C)c(C)cc%13%15)C(C)(CC(=O)N)C7CCC(=O)N)C(C)(C)C5CCC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O10 compound treatment 0.197 0.00395 0.11 0.191 -0.00454 -0.25 -0.097 -0.3518 112 SPBio_000928 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O11 compound treatment 0.131 -0.062 -1.79 0.131 -0.0645 -3.57 -3.7896 -0.9489 1538 SPBio_000929 Oc1ccc(c(O)c1)c2oc3cc(O)cc(O)c3c(=O)c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O12 compound treatment 0.189 -0.00405 -0.12 0.172 -0.0235 -1.3 -1.0034 -0.7674 3198325 SPBio_000930 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(O)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O13 compound treatment 0.188 -0.00505 -0.15 0.2 0.00446 0.25 0.0716 0.2501 1343 SPBio_000931 COC1=CC(C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(=C(OC)C(=O)C([C@@]34C)[C@@]2(C)C1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O14 compound treatment 0.2 0.00695 0.2 0.205 0.00946 0.52 0.5118 0.9132 2080198 SPBio_000932 CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O15 compound treatment 0.189 -0.00405 -0.12 0.187 -0.00854 -0.47 -0.4166 -0.856 2069234 SPBio_000933 CN1CCc2cc3OCOc3cc2[C@H]1C4OC(=O)c5c6OCOc6ccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O16 compound treatment 0.225 0.032 0.92 0.237 0.0415 2.29 2.2733 0.9196 1353 SPBio_000934 COC(=O)/C(=C/1\OC(=O)C(C1=O)c2ccccc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O17 compound treatment 0.195 0.00195 0.06 0.196 4.6E-4 0.03 0.0578 0.9357 3078269 SPBio_000935 OCC(O)CC(O)CCCCCCCCCCCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O18 compound treatment 0.209 0.016 0.46 0.204 0.00846 0.47 0.6561 1.0 2060168 SPBio_000936 C/C(=C/CC1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C)/C=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O19 compound treatment 0.18 -0.013 -0.38 0.178 -0.0175 -0.97 -0.9521 -0.9148 1000122 SPBio_000937 O[C@@H]([C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O20 compound treatment 0.201 0.00795 0.23 0.185 -0.0105 -0.58 -0.2503 -0.3994 1576 SPBio_000938 CC(=CCc1c(O)c2c(=O)c(coc2c3C=CC(C)(C)Oc13)c4ccc(O)c(O)c4)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O21 compound treatment 0.187 -0.00605 -0.17 0.186 -0.00954 -0.53 -0.4965 -0.8932 1601 SPBio_000939 COc1c(OC)c2ccc(=O)oc2c3ccoc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O22 compound treatment 0.192 -0.00105 -0.03 0.194 -0.00154 -0.09 -0.0816 -0.9026 994 SPBio_000940 N[C@@H](CCONC(=N)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O23 mock treatment 0.193 -4.69E-5 0.0 0.19 -0.00554 -0.31 -0.2177 -0.7102 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 O24 mock treatment 0.194 9.53E-4 0.03 0.198 0.00246 0.14 0.1157 0.833 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P01 mock treatment 0.199 0.00595 0.17 0.208 0.0125 0.69 0.6088 0.857 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P02 mock treatment 0.193 -4.69E-5 0.0 0.204 0.00846 0.47 0.33 0.7051 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P03 compound treatment 0.206 0.013 0.37 0.207 0.0115 0.63 0.7124 0.9681 1000112 SPBio_000941 CC(=O)O[C@H]1[C@@H](O)C2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]3(O)C(=O)C[C@@](C)(O[C@]13C)C=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P04 compound treatment 0.243 0.05 1.44 0.245 0.0495 2.74 2.9532 0.955 1000129 SPBio_000942 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@]3(C)C2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P05 compound treatment 0.206 0.013 0.37 0.193 -0.00254 -0.14 0.1646 0.4127 1000045 SPBio_000943 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C4[C@@]5(CO[C@@H]5C[C@H](O)[C@@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c6ccccc6)c7ccccc7 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P06 compound treatment 0.092 -0.101 -2.91 0.091 -0.105 -5.78 -6.1494 -0.9496 1004 SPBio_000944 Oc1ccc2c(=O)cc(oc2c1O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P07 compound treatment 0.21 0.017 0.49 0.209 0.0135 0.74 0.8721 0.9791 1450 SPBio_000945 NCCc1c[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P08 compound treatment 0.198 0.00495 0.14 0.214 0.0185 1.02 0.8232 0.7982 922 SPBio_000946 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P09 compound treatment 0.193 -4.69E-5 0.0 0.2 0.00446 0.25 0.1736 0.7032 1586 SPBio_000947 NCCCCNCCCN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P10 compound treatment 0.168 -0.025 -0.72 0.169 -0.0265 -1.47 -1.5488 -0.9465 1106 SPBio_000948 CCC(=O)c1c(O)cc(O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P11 compound treatment 0.185 -0.00805 -0.23 0.185 -0.0105 -0.58 -0.5764 -0.9184 831758 SPBio_000949 Oc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P12 compound treatment 0.187 -0.00605 -0.17 0.193 -0.00254 -0.14 -0.2226 -0.9943 1533 SPBio_000950 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P13 compound treatment 0.188 -0.00505 -0.15 0.19 -0.00554 -0.31 -0.3196 -0.942 1898 SPBio_000951 OC(=O)CC[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P14 compound treatment 0.191 -0.00205 -0.06 0.194 -0.00154 -0.09 -0.102 -0.9839 1209 SPBio_000952 CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P15 compound treatment 0.2 0.00695 0.2 0.21 0.0145 0.8 0.7075 0.8577 1089854 SPBio_000953 Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P16 compound treatment 0.188 -0.00505 -0.15 0.187 -0.00854 -0.47 -0.437 -0.8839 1152 SPBio_000954 CN(C)CCN(Cc1ccccc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P17 compound treatment 0.188 -0.00505 -0.15 0.192 -0.00354 -0.2 -0.2413 -0.9893 1001531 SPBio_000955 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P18 compound treatment 0.184 -0.00905 -0.26 0.19 -0.00554 -0.31 -0.4011 -0.9968 3044756 SPBio_000956 CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P19 compound treatment 0.195 0.00195 0.06 0.204 0.00846 0.47 0.3708 0.7865 831 SPBio_000957 Nc1nccs1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P20 compound treatment 0.191 -0.00205 -0.06 0.195 -5.4E-4 -0.03 -0.0628 -0.9502 1000123 SPBio_000958 CC(=O)OCC(=O)[C@@]1(O)[C@@H](CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P21 compound treatment 0.196 0.00295 0.09 0.202 0.00646 0.36 0.3129 0.8517 1249 SPBio_000959 C[N+](C)(C)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P22 compound treatment 0.183 -0.01 -0.29 0.188 -0.00754 -0.42 -0.4997 -0.9841 1200 SPBio_000960 NC1C[C@H]1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P23 mock treatment 0.197 0.00395 0.11 0.202 0.00646 0.36 0.3333 0.8885 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2160 P24 mock treatment 0.19 -0.00305 -0.09 0.184 -0.0115 -0.64 -0.5136 -0.7969 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A01 mock treatment 0.227 0.031 0.89 0.209 0.0105 0.58 1.0426 0.9785 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A02 mock treatment 0.198 0.00197 0.06 0.21 0.0115 0.64 0.4907 0.767 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A03 compound treatment 0.203 0.00697 0.2 0.195 -0.00348 -0.19 0.0057 0.0206 1002 SPBio_000961 CN(C)CCOC(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A04 compound treatment 0.209 0.013 0.37 0.194 -0.00448 -0.25 0.0889 0.1981 778 SPBio_000962 Oc1c(I)cc(I)c2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A05 compound treatment 0.196 -3.12E-5 0.0 0.197 -0.00148 -0.08 -0.0587 -0.7148 979 SPBio_000963 S=C1CC=CC=N1O[Zn]On2ccccc2=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A06 compound treatment 0.193 -0.00303 -0.09 0.195 -0.00348 -0.19 -0.1981 -0.936 1244 SPBio_000964 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A07 compound treatment 0.204 0.00797 0.23 0.2 0.00152 0.08 0.2217 0.9068 1216 SPBio_000965 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2C[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A08 compound treatment 0.195 -0.00103 -0.03 0.194 -0.00448 -0.25 -0.1964 -0.7862 890 SPBio_000966 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A09 compound treatment 0.182 -0.014 -0.4 0.191 -0.00748 -0.41 -0.5788 -0.9999 3177385 SPBio_000967 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A10 compound treatment 0.187 -0.00903 -0.26 0.192 -0.00648 -0.36 -0.4377 -0.9876 1406 SPBio_000968 NC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A11 compound treatment 0.213 0.017 0.49 0.204 0.00552 0.31 0.5616 0.9742 858 SPBio_000969 OCC(O)CN1CCN(CC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A12 compound treatment 0.189 -0.00703 -0.2 0.199 5.16E-4 0.03 -0.1231 -0.6015 1123 SPBio_000970 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A13 compound treatment 0.196 -3.12E-5 0.0 0.187 -0.0115 -0.64 -0.4499 -0.7081 827 SPBio_000971 CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A14 compound treatment 0.17 -0.026 -0.75 0.2 0.00152 0.08 -0.4712 -0.6242 3173466 SPBio_000972 [O-][N+](=O)c1ccc(/C=N/N2CC(=O)NC2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A15 compound treatment 0.192 -0.00403 -0.12 0.19 -0.00848 -0.47 -0.4141 -0.8563 770 SPBio_000973 CC(CCc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A16 compound treatment 0.202 0.00597 0.17 0.199 5.16E-4 0.03 0.1418 0.8134 1077 SPBio_000974 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A17 compound treatment 0.2 0.00397 0.11 0.196 -0.00248 -0.14 -0.0163 -0.0911 950 SPBio_000975 Oc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A18 compound treatment 0.207 0.011 0.32 0.225 0.0265 1.47 1.261 0.8402 814 SPBio_000976 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A19 compound treatment 0.206 0.00997 0.29 0.212 0.0135 0.75 0.732 0.9137 776 SPBio_000977 NNc1nncc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A20 compound treatment 0.205 0.00897 0.26 0.212 0.0135 0.75 0.7116 0.8993 3173600 SPBio_000978 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4(C5Oc1c24)[C@@]3(O)CCC5=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A21 compound treatment 0.19 -0.00603 -0.17 0.196 -0.00248 -0.14 -0.2201 -0.9932 2797 SPBio_000979 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A22 compound treatment 0.193 -0.00303 -0.09 0.211 0.0125 0.69 0.4279 0.613 404 SPBio_000980 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A23 mock treatment 0.192 -0.00403 -0.12 0.188 -0.0105 -0.58 -0.4923 -0.8322 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 A24 mock treatment 0.2 0.00397 0.11 0.238 0.0395 2.19 1.6269 0.7431 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B01 mock treatment 0.218 0.022 0.63 0.217 0.0185 1.02 1.1722 0.9733 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B02 mock treatment 0.2 0.00397 0.11 0.2 0.00152 0.08 0.1402 0.9884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B03 compound treatment 0.205 0.00897 0.26 0.2 0.00152 0.08 0.2421 0.8908 1008060 SPBio_000981 C1CCc2nnnn2CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B04 compound treatment 0.199 0.00297 0.09 0.198 -4.84E-4 -0.03 0.0416 0.4637 1086 SPBio_000982 CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B05 compound treatment 0.199 0.00297 0.09 0.198 -4.84E-4 -0.03 0.0416 0.4637 1221 SPBio_000983 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B06 compound treatment 0.195 -0.00103 -0.03 0.194 -0.00448 -0.25 -0.1964 -0.7862 1184 SPBio_000984 Nc1ncnc2n(cnc12)C3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B07 compound treatment 0.204 0.00797 0.23 0.199 5.16E-4 0.03 0.1826 0.789 1058 SPBio_000985 C[C@@]12CCC3C(CCC4=Cc5oncc5C[C@]34C)C2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B08 compound treatment 0.206 0.00997 0.29 0.209 0.0105 0.58 0.6146 0.9471 1434 SPBio_000986 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B09 compound treatment 0.201 0.00497 0.14 0.202 0.00352 0.19 0.2388 0.9886 1302 SPBio_000987 CC(C)CC1N2C(=O)[C@](NC(=O)C3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(OC2(O)[C@@H]7CCCN7C1=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B10 compound treatment 0.199 0.00297 0.09 0.196 -0.00248 -0.14 -0.0367 -0.2265 965 SPBio_000988 C(C1=NCCN1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B11 compound treatment 0.272 0.076 2.19 0.269 0.0705 3.9 4.3072 0.9627 2060103 SPBio_000989 COc1ccc2C(=O)[C@@H]3[C@@H](COc4cc(OC)c(OC)cc34)Oc2c1CC=C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B12 compound treatment 0.189 -0.00703 -0.2 0.193 -0.00548 -0.3 -0.3579 -0.9807 865 SPBio_000990 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B13 compound treatment 0.204 0.00797 0.23 0.198 -4.84E-4 -0.03 0.1435 0.6205 3045298 SPBio_000991 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B14 compound treatment 0.205 0.00897 0.26 0.211 0.0125 0.69 0.6725 0.9097 1487 SPBio_000992 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B15 compound treatment 0.203 0.00697 0.2 0.199 5.16E-4 0.03 0.1622 0.7996 1412 SPBio_000993 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B16 compound treatment 0.193 -0.00303 -0.09 0.192 -0.00648 -0.36 -0.3155 -0.8543 1322 SPBio_000994 COc1cc2ccc(=O)oc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B17 compound treatment 0.2 0.00397 0.11 0.198 -4.84E-4 -0.03 0.062 0.5274 3198425 SPBio_000995 CC1(C)O[C@@H]2CO[C@@]3(COS(=O)(=O)N)OC(C)(C)O[C@H]3[C@@H]2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B18 compound treatment 0.193 -0.00303 -0.09 0.193 -0.00548 -0.3 -0.2763 -0.8752 1227 SPBio_000996 NCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B19 compound treatment 0.198 0.00197 0.06 0.196 -0.00248 -0.14 -0.0571 -0.3837 775 SPBio_000997 NCC(O)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B20 compound treatment 0.195 -0.00103 -0.03 0.198 -4.84E-4 -0.03 -0.0399 -0.9986 142 SPBio_000998 CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B21 compound treatment 0.2 0.00397 0.11 0.21 0.0115 0.64 0.5314 0.8209 2069268 SPBio_000999 CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4=O)C3CC=C2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B22 compound treatment 0.189 -0.00703 -0.2 0.191 -0.00748 -0.41 -0.4361 -0.946 198 SPBio_001000 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B23 mock treatment 0.198 0.00197 0.06 0.194 -0.00448 -0.25 -0.1353 -0.5316 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 B24 mock treatment 0.201 0.00497 0.14 0.215 0.0165 0.91 0.7474 0.8081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C01 mock treatment 0.185 -0.011 -0.32 0.205 0.00652 0.36 0.0301 0.0626 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C02 mock treatment 0.19 -0.00603 -0.17 0.193 -0.00548 -0.3 -0.3375 -0.9651 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C03 compound treatment 0.168 -0.028 -0.81 0.166 -0.0325 -1.8 -1.8422 -0.9349 1370 SPBio_001001 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C04 compound treatment 0.19 -0.00603 -0.17 0.188 -0.0105 -0.58 -0.5331 -0.8803 888 SPBio_001002 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C05 compound treatment 0.188 -0.00803 -0.23 0.19 -0.00848 -0.47 -0.4956 -0.9469 1301 SPBio_001003 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C06 compound treatment 0.183 -0.013 -0.38 0.18 -0.0185 -1.02 -0.9887 -0.9075 1362 SPBio_001004 COc1c2occc2cc3ccc(=O)oc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C07 compound treatment 0.176 -0.02 -0.58 0.176 -0.0225 -1.24 -1.2879 -0.9391 1468 SPBio_001005 CCCCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C08 compound treatment 0.199 0.00297 0.09 0.19 -0.00848 -0.47 -0.2714 -0.5688 82 SPBio_001006 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C09 compound treatment 0.189 -0.00703 -0.2 0.186 -0.0125 -0.69 -0.6317 -0.8776 3177451 SPBio_001007 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C10 compound treatment 0.186 -0.01 -0.29 0.187 -0.0115 -0.64 -0.6537 -0.9365 1083 SPBio_001008 C(C1=NCCN1)c2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C11 compound treatment 0.187 -0.00903 -0.26 0.19 -0.00848 -0.47 -0.516 -0.9613 793 SPBio_001009 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C12 compound treatment 0.189 -0.00703 -0.2 0.187 -0.0115 -0.64 -0.5926 -0.8885 953 SPBio_001010 C[C@H](N)[C@H](O)c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C13 compound treatment 0.186 -0.01 -0.29 0.186 -0.0125 -0.69 -0.6929 -0.9253 826 SPBio_001011 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)CC[C@]5(C)C4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C14 compound treatment 0.178 -0.018 -0.52 0.182 -0.0165 -0.91 -1.0124 -0.9644 1000108 SPBio_001012 NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C15 compound treatment 0.169 -0.027 -0.78 0.177 -0.0215 -1.19 -1.3914 -0.979 905 SPBio_001013 CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C16 compound treatment 0.182 -0.014 -0.4 0.196 -0.00248 -0.14 -0.3831 -0.897 3173081 SPBio_001014 COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C17 compound treatment 0.18 -0.016 -0.46 0.188 -0.0105 -0.58 -0.7369 -0.9936 959 SPBio_001015 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C18 compound treatment 0.194 -0.00203 -0.06 0.203 0.00452 0.25 0.1353 0.5272 110 SPBio_001016 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C19 compound treatment 0.185 -0.011 -0.32 0.19 -0.00848 -0.47 -0.5567 -0.982 700 SPBio_001017 CN1C2CC[C@H]1C[C@H](C2)OC(=O)C(O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C20 compound treatment 0.18 -0.016 -0.46 0.181 -0.0175 -0.97 -1.0108 -0.9428 3177386 SPBio_001018 NC[C@H]1O[C@H](OC2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C21 compound treatment 0.177 -0.019 -0.55 0.193 -0.00548 -0.3 -0.6024 -0.961 1127 SPBio_001019 CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C22 compound treatment 0.181 -0.015 -0.43 0.184 -0.0145 -0.8 -0.873 -0.9583 1508 SPBio_001020 CSCCC(NC=O)C(=O)NC(C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C23 mock treatment 0.188 -0.00803 -0.23 0.187 -0.0115 -0.64 -0.613 -0.9064 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 C24 mock treatment 0.186 -0.01 -0.29 0.202 0.00352 0.19 -0.0669 -0.1919 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D01 mock treatment 0.2 0.00397 0.11 0.203 0.00452 0.25 0.2576 0.9373 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D02 mock treatment 0.19 -0.00603 -0.17 0.188 -0.0105 -0.58 -0.5331 -0.8803 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D03 compound treatment 0.19 -0.00603 -0.17 0.189 -0.00948 -0.52 -0.494 -0.8936 820 SPBio_001021 Oc1ccc(Cl)c2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D04 compound treatment 0.186 -0.01 -0.29 0.187 -0.0115 -0.64 -0.6537 -0.9365 861 SPBio_001022 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D05 compound treatment 0.186 -0.01 -0.29 0.191 -0.00748 -0.41 -0.4972 -0.9846 1451 SPBio_001023 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D06 compound treatment 0.19 -0.00603 -0.17 0.183 -0.0155 -0.86 -0.7287 -0.8336 3055445 SPBio_001024 CC(=O)OC(C)(C)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D07 compound treatment 0.194 -0.00203 -0.06 0.193 -0.00548 -0.3 -0.2559 -0.8283 1186 SPBio_001025 Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D08 compound treatment 0.19 -0.00603 -0.17 0.189 -0.00948 -0.52 -0.494 -0.8936 3172849 SPBio_001026 CN1CCC[C@H]1c2cccnc2.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D09 compound treatment 0.196 -3.12E-5 0.0 0.196 -0.00248 -0.14 -0.0978 -0.7117 2060478 SPBio_001027 CNc1ccc(cc1)C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(CC(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](N)[C@@H]4O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2C)O3)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D10 compound treatment 0.148 -0.048 -1.38 0.143 -0.0555 -3.07 -3.1497 -0.9353 1087 SPBio_001028 Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D11 compound treatment 0.196 -3.12E-5 0.0 0.194 -0.00448 -0.25 -0.1761 -0.7097 4480 SPBio_001029 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D12 compound treatment 0.188 -0.00803 -0.23 0.18 -0.0185 -1.02 -0.8868 -0.8458 1190 SPBio_001030 Nc1c2C(O)CCCc2nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D13 compound treatment 0.201 0.00497 0.14 0.193 -0.00548 -0.3 -0.1133 -0.3376 682 SPBio_001031 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(=O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D14 compound treatment 0.181 -0.015 -0.43 0.19 -0.00848 -0.47 -0.6383 -0.9992 1448 SPBio_001032 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D15 compound treatment 0.181 -0.015 -0.43 0.19 -0.00848 -0.47 -0.6383 -0.9992 1446 SPBio_001033 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D16 compound treatment 0.188 -0.00803 -0.23 0.192 -0.00648 -0.36 -0.4174 -0.9775 705 SPBio_001034 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D17 compound treatment 0.184 -0.012 -0.35 0.184 -0.0145 -0.8 -0.8119 -0.9298 2069333 SPBio_001035 CC[C@H](/C=C/C(C)C1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D18 compound treatment 0.189 -0.00703 -0.2 0.188 -0.0105 -0.58 -0.5535 -0.9008 1577 SPBio_001036 OCC(S)CS 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D19 compound treatment 0.19 -0.00603 -0.17 0.19 -0.00848 -0.47 -0.4548 -0.9087 1088 SPBio_001037 CCN(CC)CCOc1ccc(cc1)/C(=C(\Cl)/c2ccccc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D20 compound treatment 0.193 -0.00303 -0.09 0.196 -0.00248 -0.14 -0.159 -0.9761 3177322 SPBio_001038 CC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D21 compound treatment 0.181 -0.015 -0.43 0.19 -0.00848 -0.47 -0.6383 -0.9992 689 SPBio_001039 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D22 compound treatment 0.189 -0.00703 -0.2 0.197 -0.00148 -0.08 -0.2014 -0.9209 3174103 SPBio_001040 C/C/1=C\CC[C@@]2(C)OC2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D23 mock treatment 0.186 -0.01 -0.29 0.187 -0.0115 -0.64 -0.6537 -0.9365 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 D24 mock treatment 0.193 -0.00303 -0.09 0.197 -0.00148 -0.08 -0.1198 -0.9995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E01 mock treatment 0.198 0.00197 0.06 0.201 0.00252 0.14 0.1386 0.9217 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E02 mock treatment 0.195 -0.00103 -0.03 0.199 5.16E-4 0.03 -8.0E-4 -0.02 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E03 compound treatment 0.205 0.00897 0.26 0.19 -0.00848 -0.47 -0.1491 -0.2783 1265 SPBio_001041 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E04 compound treatment 0.191 -0.00503 -0.15 0.192 -0.00648 -0.36 -0.3562 -0.9206 1479 SPBio_001042 CC(C)NCC(O)c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E05 compound treatment 0.193 -0.00303 -0.09 0.192 -0.00648 -0.36 -0.3155 -0.8543 1441 SPBio_001043 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E06 compound treatment 0.195 -0.00103 -0.03 0.192 -0.00648 -0.36 -0.2747 -0.7631 1009 SPBio_001044 C[N+]1(C)C2CC(CC1C3OC32)OC(=O)[C@@H](CO)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E07 compound treatment 0.208 0.012 0.34 0.209 0.0105 0.58 0.6554 0.9689 1363 SPBio_001045 CCOC(=O)CCC(=O)O[C@@H]1[C@H](C[C@@H](C)O[C@H]1O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E08 compound treatment 0.21 0.014 0.4 0.2 0.00152 0.08 0.344 0.8365 1000107 SPBio_001046 CC(=O)O[C@]1(CCC2C3CCC4=CC(=O)CC[C@@H]4C3CC[C@@]21C)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E09 compound treatment 0.205 0.00897 0.26 0.198 -4.84E-4 -0.03 0.1639 0.6305 727 SPBio_001047 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E10 compound treatment 0.195 -0.00103 -0.03 0.194 -0.00448 -0.25 -0.1964 -0.7862 879 SPBio_001048 NC[C@H](O)c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E11 compound treatment 0.192 -0.00403 -0.12 0.192 -0.00648 -0.36 -0.3358 -0.8906 1222 SPBio_001049 Cn1cnc2n(C)c(=O)[nH]c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E12 compound treatment 0.191 -0.00503 -0.15 0.206 0.00752 0.42 0.1915 0.4349 3173462 SPBio_001050 C[C@H](COc1ccccc1)N[C@@H](C)[C@H](O)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E13 compound treatment 0.204 0.00797 0.23 0.199 5.16E-4 0.03 0.1826 0.789 706 SPBio_001051 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E14 compound treatment 0.192 -0.00403 -0.12 0.186 -0.0125 -0.69 -0.5706 -0.8146 1169 SPBio_001052 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E15 compound treatment 0.203 0.00697 0.2 0.196 -0.00248 -0.14 0.0448 0.1843 3177388 SPBio_001053 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E16 compound treatment 0.19 -0.00603 -0.17 0.196 -0.00248 -0.14 -0.2201 -0.9932 1000139 SPBio_001054 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E17 compound treatment 0.188 -0.00803 -0.23 0.2 0.00152 0.08 -0.1044 -0.4239 876 SPBio_001055 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E18 compound treatment 0.187 -0.00903 -0.26 0.194 -0.00448 -0.25 -0.3595 -0.9997 800 SPBio_001056 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E19 compound treatment 0.178 -0.018 -0.52 0.18 -0.0185 -1.02 -1.0907 -0.9507 756 SPBio_001057 CCCCCCc1ccc(O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E20 compound treatment 0.186 -0.01 -0.29 0.194 -0.00448 -0.25 -0.3799 -0.9971 1064 SPBio_001058 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E21 compound treatment 0.19 -0.00603 -0.17 0.198 -4.84E-4 -0.03 -0.1419 -0.8065 1174 SPBio_001059 CN(C)CCCN1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E22 compound treatment 0.232 0.036 1.04 0.234 0.0355 1.97 2.1226 0.9554 2935 SPBio_001060 CC(=O)NCc1c(I)c(NC(=O)C)c(I)c(C(=O)O)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E23 mock treatment 0.185 -0.011 -0.32 0.186 -0.0125 -0.69 -0.7132 -0.938 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 E24 mock treatment 0.199 0.00297 0.09 0.214 0.0155 0.86 0.6676 0.7738 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F01 mock treatment 0.209 0.013 0.37 0.206 0.00752 0.42 0.5584 0.9986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F02 mock treatment 0.192 -0.00403 -0.12 0.189 -0.00948 -0.52 -0.4532 -0.8433 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F03 compound treatment 0.202 0.00597 0.17 0.189 -0.00948 -0.52 -0.2494 -0.4516 1114 SPBio_001061 NS(=O)(=O)c1cc2c(N=C(CSCc3ccccc3)NS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F04 compound treatment 0.192 -0.00403 -0.12 0.193 -0.00548 -0.3 -0.2967 -0.9132 957 SPBio_001062 NC(COC(=O)C=[N+]=[N-])C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F05 compound treatment 0.202 0.00597 0.17 0.196 -0.00248 -0.14 0.0245 0.1111 1001638 SPBio_001063 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F06 compound treatment 0.201 0.00497 0.14 0.195 -0.00348 -0.19 -0.035 -0.1459 3054072 SPBio_001064 OC(=O)CCCCCCCCCCCCC1CCC=C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F07 compound treatment 0.203 0.00697 0.2 0.2 0.00152 0.08 0.2013 0.925 1337 SPBio_001065 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F08 compound treatment 0.205 0.00897 0.26 0.197 -0.00148 -0.08 0.1247 0.4599 1020088 SPBio_001066 NNCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F09 compound treatment 0.188 -0.00803 -0.23 0.192 -0.00648 -0.36 -0.4174 -0.9775 3173625 SPBio_001067 Nc1nc2n(cnc2c(=O)[nH]1)C3C[C@H](O)[C@@H](CO)O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F10 compound treatment 0.203 0.00697 0.2 0.196 -0.00248 -0.14 0.0448 0.1843 2508 SPBio_001068 OC(=O)COc1cc(Cl)c(Cl)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F11 compound treatment 0.188 -0.00803 -0.23 0.199 5.16E-4 0.03 -0.1435 -0.6152 1031842 SPBio_001069 CC(=O)Oc1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F12 compound treatment 0.189 -0.00703 -0.2 0.189 -0.00948 -0.52 -0.5143 -0.9144 2477 SPBio_001070 CCOP(=S)(OCC)SCSP(=S)(OCC)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F13 compound treatment 0.195 -0.00103 -0.03 0.203 0.00452 0.25 0.1557 0.6186 894 SPBio_001071 ClCCN(CCCl)P1(=O)NCCCO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F14 compound treatment 0.189 -0.00703 -0.2 0.19 -0.00848 -0.47 -0.4752 -0.9295 2476 SPBio_001072 CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F15 compound treatment 0.192 -0.00403 -0.12 0.202 0.00352 0.19 0.0554 0.2445 1125 SPBio_001073 CCOC(=O)NNc1nncc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F16 compound treatment 0.189 -0.00703 -0.2 0.185 -0.0135 -0.75 -0.6708 -0.8677 2484 SPBio_001074 COP(=O)(OC)OC=C(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F17 compound treatment 0.189 -0.00703 -0.2 0.197 -0.00148 -0.08 -0.2014 -0.9209 964 SPBio_001075 CN(C)N=Nc1[nH]cnc1C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F18 compound treatment 0.187 -0.00903 -0.26 0.189 -0.00948 -0.52 -0.5551 -0.9477 2487 SPBio_001076 CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F19 compound treatment 0.189 -0.00703 -0.2 0.199 5.16E-4 0.03 -0.1231 -0.6015 1480 SPBio_001077 Clc1ccc2oc(=O)[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F20 compound treatment 0.187 -0.00903 -0.26 0.194 -0.00448 -0.25 -0.3595 -0.9997 2496 SPBio_001078 CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F21 compound treatment 0.183 -0.013 -0.38 0.204 0.00552 0.31 -0.0498 -0.1028 2060468 SPBio_001079 CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F22 compound treatment 0.185 -0.011 -0.32 0.181 -0.0175 -0.97 -0.9089 -0.8925 2523 SPBio_001080 CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F23 mock treatment 0.201 0.00497 0.14 0.205 0.00652 0.36 0.3562 0.9182 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 F24 mock treatment 0.188 -0.00803 -0.23 0.193 -0.00548 -0.3 -0.3782 -0.9911 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G01 mock treatment 0.196 -3.12E-5 0.0 0.187 -0.0115 -0.64 -0.4499 -0.7081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G02 mock treatment 0.19 -0.00603 -0.17 0.197 -0.00148 -0.08 -0.181 -0.9414 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G03 compound treatment 0.184 -0.012 -0.35 0.191 -0.00748 -0.41 -0.538 -0.9961 915 SPBio_001081 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G04 compound treatment 0.197 9.69E-4 0.03 0.192 -0.00648 -0.36 -0.2339 -0.6501 2060472 SPBio_001082 C[C@@]12CCC3C(C=CC4=CC(=O)CC[C@]34C)C2CC[C@@]1(O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G05 compound treatment 0.192 -0.00403 -0.12 0.19 -0.00848 -0.47 -0.4141 -0.8563 3173092 SPBio_001083 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[nH]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G06 compound treatment 0.193 -0.00303 -0.09 0.197 -0.00148 -0.08 -0.1198 -0.9995 815 SPBio_001084 CCN(CC)C(=O)c1cccc(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G07 compound treatment 0.194 -0.00203 -0.06 0.201 0.00252 0.14 0.057 0.3777 3174481 SPBio_001085 CNC[C@@H](O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G08 compound treatment 0.209 0.013 0.37 0.2 0.00152 0.08 0.3236 0.8448 772 SPBio_001086 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G09 compound treatment 0.189 -0.00703 -0.2 0.19 -0.00848 -0.47 -0.4752 -0.9295 803 SPBio_001087 CCc1cc(ccn1)C(=S)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G10 compound treatment 0.188 -0.00803 -0.23 0.192 -0.00648 -0.36 -0.4174 -0.9775 904 SPBio_001088 NC(=O)CN1CCCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G11 compound treatment 0.19 -0.00603 -0.17 0.191 -0.00748 -0.41 -0.4157 -0.9257 1150 SPBio_001089 OC(=O)CCCCCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G12 compound treatment 0.193 -0.00303 -0.09 0.2 0.00152 0.08 -0.0025 -0.0203 1111 SPBio_001090 CCC(C)C1NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC1=O)C(C)CC)C(C)O)NC(=O)C(CCNCS(=O)(=O)O)NC(=O)C(NC(=O)C(CCNCS(=O)(=O)O)NC(=O)CCCCC(C)C)C(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G13 compound treatment 0.197 9.69E-4 0.03 0.195 -0.00348 -0.19 -0.1166 -0.5984 790 SPBio_001091 COc1ccc2[C@@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G14 compound treatment 0.204 0.00797 0.23 0.203 0.00452 0.25 0.3391 0.9991 1000054 SPBio_001092 CC(C)CC1NC(=O)C(CCCN)NC(=O)C(NC(=O)C2CCCN2C(=O)C(Cc3ccccc3)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(NC(=O)C4CCCN4C(=O)C(Cc5ccccc5)NC1=O)C(C)C)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G15 compound treatment 0.191 -0.00503 -0.15 0.2 0.00152 0.08 -0.0432 -0.258 809 SPBio_001093 CNCCC=C1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G16 compound treatment 0.186 -0.01 -0.29 0.191 -0.00748 -0.41 -0.4972 -0.9846 464 SPBio_001094 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G17 compound treatment 0.192 -0.00403 -0.12 0.19 -0.00848 -0.47 -0.4141 -0.8563 1181 SPBio_001095 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G18 compound treatment 0.2 0.00397 0.11 0.213 0.0145 0.8 0.6488 0.7997 1257 SPBio_001096 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G19 compound treatment 0.191 -0.00503 -0.15 0.195 -0.00348 -0.19 -0.2388 -0.9902 948 SPBio_001097 O=C1C(C(=O)c2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G20 compound treatment 0.208 0.012 0.34 0.211 0.0125 0.69 0.7336 0.9482 3046211 SPBio_001098 CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/[C@@H](OC4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2)C=C[C@@H]1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G21 compound treatment 0.241 0.045 1.3 0.24 0.0415 2.3 2.5408 0.9633 3174102 SPBio_001099 OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G22 compound treatment 0.183 -0.013 -0.38 0.186 -0.0125 -0.69 -0.754 -0.959 900 SPBio_001100 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G23 mock treatment 0.189 -0.00703 -0.2 0.192 -0.00648 -0.36 -0.397 -0.9635 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 G24 mock treatment 0.193 -0.00303 -0.09 0.19 -0.00848 -0.47 -0.3937 -0.8246 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H01 mock treatment 0.204 0.00797 0.23 0.206 0.00752 0.42 0.4565 0.9608 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H02 mock treatment 0.184 -0.012 -0.35 0.184 -0.0145 -0.8 -0.8119 -0.9298 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H03 compound treatment 0.191 -0.00503 -0.15 0.186 -0.0125 -0.69 -0.591 -0.8373 1104 SPBio_001101 C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)CC4CC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H04 compound treatment 0.193 -0.00303 -0.09 0.199 5.16E-4 0.03 -0.0416 -0.4524 2529 SPBio_001102 COP(=S)(OC)Oc1ccc(SC)c(C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H05 compound treatment 0.193 -0.00303 -0.09 0.191 -0.00748 -0.41 -0.3546 -0.8379 1430 SPBio_001103 CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H06 compound treatment 0.188 -0.00803 -0.23 0.187 -0.0115 -0.64 -0.613 -0.9064 2531 SPBio_001104 CNC(=O)Oc1ccccc1OC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H07 compound treatment 0.193 -0.00303 -0.09 0.191 -0.00748 -0.41 -0.3546 -0.8379 1409 SPBio_001105 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H08 compound treatment 0.213 0.017 0.49 0.205 0.00652 0.36 0.6008 0.9887 2533 SPBio_001106 Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H09 compound treatment 0.196 -3.12E-5 0.0 0.192 -0.00648 -0.36 -0.2543 -0.7089 1587 SPBio_001107 NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@@H]4O[C@H](CO)[C@@H](O)C[C@H]4N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H10 compound treatment 0.183 -0.013 -0.38 0.186 -0.0125 -0.69 -0.754 -0.959 3177463 SPBio_001108 CC1=C(N2C(SC1)[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H11 compound treatment 0.173 -0.023 -0.66 0.174 -0.0245 -1.35 -1.4273 -0.9461 745 SPBio_001109 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H12 compound treatment 0.18 -0.016 -0.46 0.183 -0.0155 -0.86 -0.9325 -0.958 835 SPBio_001110 CC(=O)OC1CN2CCC1CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H13 compound treatment 0.192 -0.00403 -0.12 0.184 -0.0145 -0.8 -0.6488 -0.8013 436 SPBio_001111 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H14 compound treatment 0.19 -0.00603 -0.17 0.196 -0.00248 -0.14 -0.2201 -0.9932 4164 SPBio_001112 CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H15 compound treatment 0.191 -0.00503 -0.15 0.189 -0.00948 -0.52 -0.4736 -0.8699 1575 SPBio_001113 CNC1=Nc2ccc(Cl)cc2C(=[N+]([O-])C1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H16 compound treatment 0.163 -0.033 -0.95 0.165 -0.0335 -1.85 -1.9832 -0.9521 2060327 SPBio_001114 COc1cc2CCN(C)[C@H]3Oc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H17 compound treatment 0.191 -0.00503 -0.15 0.198 -4.84E-4 -0.03 -0.1215 -0.8237 3055248 SPBio_001115 C=CC(C1=CC(=O)C=CC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H18 compound treatment 0.173 -0.023 -0.66 0.183 -0.0155 -0.86 -1.0752 -0.992 1522 SPBio_001116 CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H19 compound treatment 0.197 9.69E-4 0.03 0.19 -0.00848 -0.47 -0.3122 -0.6639 729 SPBio_001117 OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H20 compound treatment 0.189 -0.00703 -0.2 0.192 -0.00648 -0.36 -0.397 -0.9635 3177316 SPBio_001118 C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H21 compound treatment 0.131 -0.065 -1.87 0.132 -0.0665 -3.68 -3.9265 -0.9511 1113841 SPBio_001119 Oc1ccc2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H22 compound treatment 0.185 -0.011 -0.32 0.19 -0.00848 -0.47 -0.5567 -0.982 3063989 SPBio_001120 C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]42OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]4[C@@H]5O[C@@]51C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H23 mock treatment 0.183 -0.013 -0.38 0.203 0.00452 0.25 -0.0889 -0.1971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 H24 mock treatment 0.199 0.00297 0.09 0.2 0.00152 0.08 0.1198 1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I01 mock treatment 0.193 -0.00303 -0.09 0.208 0.00952 0.53 0.3105 0.5818 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I02 mock treatment 0.197 9.69E-4 0.03 0.195 -0.00348 -0.19 -0.1166 -0.5984 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I03 compound treatment 0.193 -0.00303 -0.09 0.197 -0.00148 -0.08 -0.1198 -0.9995 969 SPBio_001121 CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I04 compound treatment 0.211 0.015 0.43 0.211 0.0125 0.69 0.7948 0.9741 2558 SPBio_001122 c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I05 compound treatment 0.185 -0.011 -0.32 0.194 -0.00448 -0.25 -0.4003 -0.9925 3174228 SPBio_001123 CN[C@H]1C(O)C(O)C(CO)OC1OC2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)OC(C)[C@]2(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I06 compound treatment 0.185 -0.011 -0.32 0.192 -0.00648 -0.36 -0.4785 -0.9982 1009654 SPBio_001124 COc1ccc(cc1OC)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I07 compound treatment 0.183 -0.013 -0.38 0.192 -0.00648 -0.36 -0.5193 -0.9997 1224 SPBio_001125 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@H]1OC(=O)CCC5CCCC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I08 compound treatment 0.194 -0.00203 -0.06 0.198 -4.84E-4 -0.03 -0.0603 -0.9371 1012 SPBio_001126 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I09 compound treatment 0.198 0.00197 0.06 0.197 -0.00148 -0.08 -0.0179 -0.1797 1139 SPBio_001127 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I10 compound treatment 0.186 -0.01 -0.29 0.19 -0.00848 -0.47 -0.5364 -0.9729 3172974 SPBio_001128 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)C4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)C4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I11 compound treatment 0.193 -0.00303 -0.09 0.197 -0.00148 -0.08 -0.1198 -0.9995 1188 SPBio_001129 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I12 compound treatment 0.187 -0.00903 -0.26 0.195 -0.00348 -0.19 -0.3204 -0.9891 1206 SPBio_001130 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)O[C@H]2[C@@]53C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I13 compound treatment 0.189 -0.00703 -0.2 0.193 -0.00548 -0.3 -0.3579 -0.9807 1215 SPBio_001131 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I14 compound treatment 0.182 -0.014 -0.4 0.188 -0.0105 -0.58 -0.6961 -0.9845 3078331 SPBio_001132 OC(=O)c1cccc(O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I15 compound treatment 0.183 -0.013 -0.38 0.182 -0.0165 -0.91 -0.9105 -0.9231 1219 SPBio_001133 CC[C@@]12CCC3C(CCC4=CC(=O)CC[C@H]34)C2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I16 compound treatment 0.177 -0.019 -0.55 0.182 -0.0165 -0.91 -1.0328 -0.9704 810 SPBio_001134 CCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I17 compound treatment 0.197 9.69E-4 0.03 0.198 -4.84E-4 -0.03 8.0E-4 0.021 838 SPBio_001135 COc1ccc(C(=O)c2ccccc2)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I18 compound treatment 0.173 -0.023 -0.66 0.184 -0.0145 -0.8 -1.0361 -0.9956 704 SPBio_001136 CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I19 compound treatment 0.182 -0.014 -0.4 0.193 -0.00548 -0.3 -0.5005 -0.99 3273 SPBio_001137 NNCCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I20 compound treatment 0.192 -0.00403 -0.12 0.198 -4.84E-4 -0.03 -0.1011 -0.8478 1585 SPBio_001138 CC(C)c1ccc(C)c2ccc(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I21 compound treatment 0.191 -0.00503 -0.15 0.192 -0.00648 -0.36 -0.3562 -0.9206 1131 SPBio_001139 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I22 compound treatment 0.192 -0.00403 -0.12 0.193 -0.00548 -0.3 -0.2967 -0.9132 1000377 SPBio_001140 CC(C)c1nc(nc(c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c2ccc(F)cc2)N(C)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I23 mock treatment 0.191 -0.00503 -0.15 0.194 -0.00448 -0.25 -0.278 -0.9673 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 I24 mock treatment 0.203 0.00697 0.2 0.202 0.00352 0.19 0.2796 0.9999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J01 mock treatment 0.184 -0.012 -0.35 0.204 0.00552 0.31 -0.0294 -0.0636 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J02 mock treatment 0.208 0.012 0.34 0.193 -0.00548 -0.3 0.0294 0.0639 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J03 compound treatment 0.189 -0.00703 -0.2 0.183 -0.0155 -0.86 -0.7491 -0.8509 1000134 SPBio_001141 Nc1ccn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J04 compound treatment 0.186 -0.01 -0.29 0.19 -0.00848 -0.47 -0.5364 -0.9729 1000093 SPBio_001142 CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J05 compound treatment 0.225 0.029 0.83 0.221 0.0225 1.25 1.4713 0.9811 1113 SPBio_001143 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J06 compound treatment 0.181 -0.015 -0.43 0.184 -0.0145 -0.8 -0.873 -0.9583 2141064 SPBio_001144 COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J07 compound treatment 0.206 0.00997 0.29 0.19 -0.00848 -0.47 -0.1288 -0.2339 3055370 SPBio_001145 COC(=O)c1c(C)c2Oc3c(Cl)c(OC(=O)C)c(Cl)c(C)c3C(=O)Oc2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J08 compound treatment 0.209 0.013 0.37 0.203 0.00452 0.25 0.441 0.9808 3079387 SPBio_001146 CN(/C=N/c1ccc(C)cc1C)/C=N/c2ccc(C)cc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J09 compound treatment 0.193 -0.00303 -0.09 0.189 -0.00948 -0.52 -0.4328 -0.8136 2069224 SPBio_001147 COc1ccc(cc1)c2c(O)c3cc4CCC(C)(C)Oc4c(CC=C(C)C)c3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J10 compound treatment 0.187 -0.00903 -0.26 0.185 -0.0135 -0.75 -0.7116 -0.9006 3177525 SPBio_001148 NCCCC(N)C(=O)O.OC(=O)CCC(=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J11 compound treatment 0.186 -0.01 -0.29 0.184 -0.0145 -0.8 -0.7711 -0.9051 2060359 SPBio_001149 COc1ccc(cc1)c2c(O)c3c(OC)c4C=CC(C)(C)Oc4cc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J12 compound treatment 0.181 -0.015 -0.43 0.183 -0.0155 -0.86 -0.9121 -0.9501 885 SPBio_001150 Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J13 compound treatment 0.182 -0.014 -0.4 0.186 -0.0125 -0.69 -0.7744 -0.9675 2060346 SPBio_001151 CC(=O)Oc1cc2c(CC=C3[C@@]2(C)CC[C@@]4(C)C5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O)c(C)c1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J14 compound treatment 0.152 -0.044 -1.27 0.154 -0.0445 -2.46 -2.6378 -0.9525 3046390 SPBio_001152 CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J15 compound treatment 0.185 -0.011 -0.32 0.187 -0.0115 -0.64 -0.6741 -0.9488 2060444 SPBio_001153 O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3cc(O)c(O)c4c(=O)c(O)cccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J16 compound treatment 0.18 -0.016 -0.46 0.187 -0.0115 -0.64 -0.776 -0.9878 3198427 SPBio_001154 CCCCCCCCCc1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J17 compound treatment 0.186 -0.01 -0.29 0.187 -0.0115 -0.64 -0.6537 -0.9365 2060377 SPBio_001155 COc1c(ccc2OC(C)(C)CCc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J18 compound treatment 0.184 -0.012 -0.35 0.187 -0.0115 -0.64 -0.6945 -0.9594 1072288 SPBio_001156 CC(=C)C1CNC(C1CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J19 compound treatment 0.19 -0.00603 -0.17 0.189 -0.00948 -0.52 -0.494 -0.8936 2060190 SPBio_001157 C[C@H]1[C@H]2[C@H](CC3C4CC[C@H]5C[C@H](CC[C@]5(C)C4C(=O)[C@@H](OC(=O)C)[C@]23C)OC(=O)C)O[C@@]61CCC(C)CO6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J20 compound treatment 0.197 9.69E-4 0.03 0.19 -0.00848 -0.47 -0.3122 -0.6639 3198428 SPBio_001158 CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N2[C@@H](CC3CCCCC32)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J21 compound treatment 0.195 -0.00103 -0.03 0.196 -0.00248 -0.14 -0.1182 -0.8406 1312 SPBio_001159 C[As](=O)(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J22 compound treatment 0.186 -0.01 -0.29 0.185 -0.0135 -0.75 -0.732 -0.9148 1078453 SPBio_001160 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J23 mock treatment 0.19 -0.00603 -0.17 0.191 -0.00748 -0.41 -0.4157 -0.9257 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 J24 mock treatment 0.192 -0.00403 -0.12 0.191 -0.00748 -0.41 -0.375 -0.8718 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K01 mock treatment 0.191 -0.00503 -0.15 0.208 0.00952 0.53 0.2698 0.494 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K02 mock treatment 0.2 0.00397 0.11 0.192 -0.00648 -0.36 -0.1728 -0.4589 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K03 compound treatment 0.187 -0.00903 -0.26 0.187 -0.0115 -0.64 -0.6334 -0.9224 1024 SPBio_001161 c1ccc2c(c1)sc3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K04 compound treatment 0.182 -0.014 -0.4 0.198 -4.84E-4 -0.03 -0.3049 -0.7523 2566 SPBio_001162 CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K05 compound treatment 0.184 -0.012 -0.35 0.186 -0.0125 -0.69 -0.7336 -0.9492 1518 SPBio_001163 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K06 compound treatment 0.185 -0.011 -0.32 0.183 -0.0155 -0.86 -0.8306 -0.909 3198423 SPBio_001164 CO/N=C/1\CN(CC1CN)c2nc3n(cc(C(=O)O)c(=O)c3cc2F)C4CC4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K07 compound treatment 0.188 -0.00803 -0.23 0.196 -0.00248 -0.14 -0.2609 -0.969 1240 SPBio_001165 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K08 compound treatment 0.19 -0.00603 -0.17 0.194 -0.00448 -0.25 -0.2983 -0.9849 2060461 SPBio_001166 COc1ccc(C2COc3c(OC)c(O)ccc3C2)c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K09 compound treatment 0.187 -0.00903 -0.26 0.19 -0.00848 -0.47 -0.516 -0.9613 1176 SPBio_001167 CC[C@@H](CO)NCCN[C@@H](CC)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K10 compound treatment 0.21 0.014 0.4 0.212 0.0135 0.75 0.8135 0.9578 2560 SPBio_001168 Cc1ccc2cc3c(ccc4ccccc43)c5CCc1c52 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K11 compound treatment 0.186 -0.01 -0.29 0.19 -0.00848 -0.47 -0.5364 -0.9729 3043753 SPBio_001169 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K12 compound treatment 0.192 -0.00403 -0.12 0.188 -0.0105 -0.58 -0.4923 -0.8322 2060305 SPBio_001170 CCCCC[C@H](CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K13 compound treatment 0.227 0.031 0.89 0.233 0.0345 1.91 1.9816 0.94 1000104 SPBio_001171 Cc1c(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K14 compound treatment 0.207 0.011 0.32 0.208 0.00952 0.53 0.5959 0.9702 1661997 SPBio_001172 CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C2CCC1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K15 compound treatment 0.191 -0.00503 -0.15 0.185 -0.0135 -0.75 -0.6301 -0.829 747 SPBio_001173 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K16 compound treatment 0.192 -0.00403 -0.12 0.189 -0.00948 -0.52 -0.4532 -0.8433 796 SPBio_001174 Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K17 compound treatment 0.179 -0.017 -0.49 0.181 -0.0175 -0.97 -1.0311 -0.9505 996 SPBio_001175 NCCc1cc(O)c(O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K18 compound treatment 0.216 0.02 0.58 0.22 0.0215 1.19 1.2488 0.9444 3173859 SPBio_001176 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(CC5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K19 compound treatment 0.188 -0.00803 -0.23 0.185 -0.0135 -0.75 -0.6912 -0.8849 958 SPBio_001177 NC(=O)NC(=O)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K20 compound treatment 0.156 -0.04 -1.15 0.164 -0.0345 -1.91 -2.165 -0.971 1324 SPBio_001178 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K21 compound treatment 0.182 -0.014 -0.4 0.19 -0.00848 -0.47 -0.6179 -0.9972 881 SPBio_001179 CC12C[C@H](O)C3C(CCC4=CC(=O)CCC34C)C2CC[C@]1(O)C(=O)COP(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K22 compound treatment 0.184 -0.012 -0.35 0.192 -0.00648 -0.36 -0.4989 -0.9999 1000411 SPBio_001180 CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K23 mock treatment 0.187 -0.00903 -0.26 0.188 -0.0105 -0.58 -0.5942 -0.9346 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 K24 mock treatment 0.194 -0.00203 -0.06 0.201 0.00252 0.14 0.057 0.3777 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L01 mock treatment 0.194 -0.00203 -0.06 0.197 -0.00148 -0.08 -0.0995 -0.9863 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L02 mock treatment 0.187 -0.00903 -0.26 0.193 -0.00548 -0.3 -0.3986 -0.9971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L03 compound treatment 0.193 -0.00303 -0.09 0.193 -0.00548 -0.3 -0.2763 -0.8752 3198426 SPBio_001181 NCC(CC(=O)O)c1ccc(Cl)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L04 compound treatment 0.188 -0.00803 -0.23 0.186 -0.0125 -0.69 -0.6521 -0.8951 3069053 SPBio_001182 CCOC(=O)n1ccn(C)c1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L05 compound treatment 0.194 -0.00203 -0.06 0.201 0.00252 0.14 0.057 0.3777 3202 SPBio_001183 COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L06 compound treatment 0.194 -0.00203 -0.06 0.195 -0.00348 -0.19 -0.1777 -0.8821 2069303 SPBio_001184 COC(=O)CCC(=O)O[C@H]1CCC2(C)C(CCC3C4CC5OC6(CCC(C)CO6)[C@@H](C)C5C4(C)[C@H](O)C(=O)C32)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L07 compound treatment 0.196 -3.12E-5 0.0 0.193 -0.00548 -0.3 -0.2152 -0.7092 3177465 SPBio_001185 CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CCC4C3CC[C@]5(C)[C@H]([C@H](C[C@]45O)OC(=O)C)C6=CC(=O)OC6)C2)OC(C)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L08 compound treatment 0.206 0.00997 0.29 0.194 -0.00448 -0.25 0.0277 0.0731 3054136 SPBio_001186 CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L09 compound treatment 0.198 0.00197 0.06 0.191 -0.00748 -0.41 -0.2527 -0.6046 1000807 SPBio_001187 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L10 compound treatment 0.188 -0.00803 -0.23 0.187 -0.0115 -0.64 -0.613 -0.9064 2060309 SPBio_001188 CC12CCC3C(CCC4(O)CC(O)CCC34/C=N/NC(=O)N)C2(O)CCC1C5=CC(=O)OC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L11 compound treatment 0.197 9.69E-4 0.03 0.198 -4.84E-4 -0.03 8.0E-4 0.021 3174220 SPBio_001189 CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(=O)O)O[C@]3(O[C@@](C)(C[C@H]3C)[C@H]4CC[C@](C)(O4)C5O[C@H](C[C@@H]5C)C6O[C@@](O)(CO)[C@H](C)C[C@@H]6C)[C@@H]1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L12 compound treatment 0.186 -0.01 -0.29 0.195 -0.00348 -0.19 -0.3407 -0.9806 3079388 SPBio_001190 COc1ccc2CC[C@H]3C[C@H](O)CC[C@]3(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L13 compound treatment 0.202 0.00597 0.17 0.206 0.00752 0.42 0.4157 0.9237 2038 SPBio_001191 CCN(CC)C(=S)SSC(=S)N(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L14 compound treatment 0.202 0.00597 0.17 0.208 0.00952 0.53 0.494 0.8918 967 SPBio_001192 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L15 compound treatment 0.198 0.00197 0.06 0.2 0.00152 0.08 0.0994 0.9819 1589 SPBio_001193 CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc2ccc(O)cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L16 compound treatment 0.179 -0.017 -0.49 0.189 -0.00948 -0.52 -0.7182 -0.9994 418 SPBio_001194 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L17 compound treatment 0.19 -0.00603 -0.17 0.2 0.00152 0.08 -0.0636 -0.3295 1214 SPBio_001195 CCOC(=O)Nc1c[n+](no1)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L18 compound treatment 0.19 -0.00603 -0.17 0.197 -0.00148 -0.08 -0.181 -0.9414 1293 SPBio_001196 CC(=O)OCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L19 compound treatment 0.202 0.00597 0.17 0.194 -0.00448 -0.25 -0.0538 -0.1781 3480106 SPBio_001197 CC(C)(C(=O)O)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L20 compound treatment 0.2 0.00397 0.11 0.193 -0.00548 -0.3 -0.1337 -0.4122 746 SPBio_001198 C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L21 compound treatment 0.195 -0.00103 -0.03 0.218 0.0195 1.08 0.7425 0.6874 3000787 SPBio_001199 [O-][N+](=O)c1ccc(cc1)c2ccc(/C=N/N3CC(=O)NC3=O)o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L22 compound treatment 0.188 -0.00803 -0.23 0.19 -0.00848 -0.47 -0.4956 -0.9469 3177462 SPBio_001200 CCCCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(O)C[C@@]21C)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L23 mock treatment 0.2 0.00397 0.11 0.194 -0.00448 -0.25 -0.0945 -0.3461 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 L24 mock treatment 0.202 0.00597 0.17 0.199 5.16E-4 0.03 0.1418 0.8134 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M01 mock treatment 0.186 -0.01 -0.29 0.196 -0.00248 -0.14 -0.3016 -0.9422 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M02 mock treatment 0.197 9.69E-4 0.03 0.19 -0.00848 -0.47 -0.3122 -0.6639 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M03 compound treatment 0.189 -0.00703 -0.2 0.194 -0.00448 -0.25 -0.3187 -0.995 1018 SPBio_001201 COc1ccc2C[C@H]3[C@@H]4CCCC[C@@]4(CCN3C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M04 compound treatment 0.203 0.00697 0.2 0.199 5.16E-4 0.03 0.1622 0.7996 1696 SPBio_001202 CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M05 compound treatment 0.184 -0.012 -0.35 0.189 -0.00948 -0.52 -0.6163 -0.9798 1164 SPBio_001203 CCN(CC)C(=O)N1CCN(C)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M06 compound treatment 0.185 -0.011 -0.32 0.193 -0.00548 -0.3 -0.4394 -0.9997 1012497 SPBio_001204 NC(Cc1c[nH]c2ccccc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M07 compound treatment 0.189 -0.00703 -0.2 0.188 -0.0105 -0.58 -0.5535 -0.9008 1378 SPBio_001205 NCCc1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M08 compound treatment 0.2 0.00397 0.11 0.193 -0.00548 -0.3 -0.1337 -0.4122 3055 SPBio_001206 NC(=N)NCCN1CCCCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M09 compound treatment 0.191 -0.00503 -0.15 0.189 -0.00948 -0.52 -0.4736 -0.8699 1462 SPBio_001207 CC1C(CCC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M10 compound treatment 0.192 -0.00403 -0.12 0.189 -0.00948 -0.52 -0.4532 -0.8433 896 SPBio_001208 COc1ccccc1OCC(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M11 compound treatment 0.191 -0.00503 -0.15 0.189 -0.00948 -0.52 -0.4736 -0.8699 1000135 SPBio_001209 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M12 compound treatment 0.141 -0.055 -1.59 0.133 -0.0655 -3.62 -3.6836 -0.9313 1238 SPBio_001210 Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M13 compound treatment 0.161 -0.035 -1.01 0.168 -0.0305 -1.69 -1.9066 -0.9699 2117626 SPBio_001211 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M14 compound treatment 0.19 -0.00603 -0.17 0.193 -0.00548 -0.3 -0.3375 -0.9651 1344 SPBio_001212 CCCC(=O)O[C@@]1(CCC2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M15 compound treatment 0.196 -3.12E-5 0.0 0.195 -0.00348 -0.19 -0.1369 -0.7104 1115 SPBio_001213 C[C@@]12CCC3C(CCC4=C3CCC(=O)C4)C2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M16 compound treatment 0.171 -0.025 -0.72 0.178 -0.0205 -1.13 -1.3116 -0.9762 3055280 SPBio_001214 CCCCCCc1ccc(O)cc1O.Nc1c2ccccc2nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M17 compound treatment 0.19 -0.00603 -0.17 0.19 -0.00848 -0.47 -0.4548 -0.9087 3173215 SPBio_001215 Cc1onc(c1C(=O)NC2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M18 compound treatment 0.196 -3.12E-5 0.0 0.199 5.16E-4 0.03 0.0196 0.6845 1001518 SPBio_001216 CCC[C@H](N[C@@H](C)C(=O)N1[C@@H](C[C@@H]2CCCC[C@@H]21)C(=O)O)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M19 compound treatment 0.195 -0.00103 -0.03 0.189 -0.00948 -0.52 -0.3921 -0.746 952 SPBio_001217 CC(C)(S)[C@@H](N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M20 compound treatment 0.186 -0.01 -0.29 0.204 0.00552 0.31 0.0114 0.027 732 SPBio_001218 Oc1cc(cc([N+](=O)[O-])c1O)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M21 compound treatment 0.183 -0.013 -0.38 0.191 -0.00748 -0.41 -0.5584 -0.9988 848 SPBio_001219 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M22 compound treatment 0.192 -0.00403 -0.12 0.197 -0.00148 -0.08 -0.1402 -0.9855 1402 SPBio_001220 CC[N+](C)(C)c1cccc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M23 mock treatment 0.195 -0.00103 -0.03 0.193 -0.00548 -0.3 -0.2356 -0.7727 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 M24 mock treatment 0.193 -0.00303 -0.09 0.191 -0.00748 -0.41 -0.3546 -0.8379 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N01 mock treatment 0.196 -3.12E-5 0.0 0.201 0.00252 0.14 0.0978 0.7025 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N02 mock treatment 0.185 -0.011 -0.32 0.191 -0.00748 -0.41 -0.5176 -0.9915 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N03 compound treatment 0.194 -0.00203 -0.06 0.2 0.00152 0.08 0.0179 0.1752 1331 SPBio_001221 CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N04 compound treatment 0.187 -0.00903 -0.26 0.187 -0.0115 -0.64 -0.6334 -0.9224 451 SPBio_001222 Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N05 compound treatment 0.18 -0.016 -0.46 0.193 -0.00548 -0.3 -0.5413 -0.9792 1494 SPBio_001223 C1CN(CCN1)c2ccc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N06 compound treatment 0.184 -0.012 -0.35 0.186 -0.0125 -0.69 -0.7336 -0.9492 1454 SPBio_001224 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CCC6C5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N07 compound treatment 0.181 -0.015 -0.43 0.175 -0.0235 -1.3 -1.2251 -0.8945 1313 SPBio_001225 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N08 compound treatment 0.19 -0.00603 -0.17 0.183 -0.0155 -0.86 -0.7287 -0.8336 935 SPBio_001226 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N09 compound treatment 0.199 0.00297 0.09 0.189 -0.00948 -0.52 -0.3105 -0.5841 806 SPBio_001227 OC(=O)C1CCCNC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N10 compound treatment 0.191 -0.00503 -0.15 0.189 -0.00948 -0.52 -0.4736 -0.8699 1297 SPBio_001228 COc1cc(CC=C)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N11 compound treatment 0.198 0.00197 0.06 0.193 -0.00548 -0.3 -0.1744 -0.5651 1258 SPBio_001229 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N12 compound treatment 0.184 -0.012 -0.35 0.181 -0.0175 -0.97 -0.9292 -0.9042 945 SPBio_001230 C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N13 compound treatment 0.191 -0.00503 -0.15 0.196 -0.00248 -0.14 -0.1997 -0.9996 2555 SPBio_001231 CCOC(=O)NC1=C(C2CC2)C(=O)C(=C(C3CC3)C1=O)NC(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N14 compound treatment 0.186 -0.01 -0.29 0.194 -0.00448 -0.25 -0.3799 -0.9971 694 SPBio_001232 C[C@H]1CC2C3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)C4(C)C=CC(=O)C=C14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N15 compound treatment 0.194 -0.00203 -0.06 0.19 -0.00848 -0.47 -0.3733 -0.7892 448 SPBio_001233 Clc1cccc(Cl)c1N=C2NCCN2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N16 compound treatment 0.198 0.00197 0.06 0.204 0.00552 0.31 0.2559 0.8244 742 SPBio_001234 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)C2[C@H](O)C[C@H]4/C(=C(/CCC=C(C)C)\C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N17 compound treatment 0.207 0.011 0.32 0.198 -4.84E-4 -0.03 0.2046 0.6449 1204 SPBio_001235 CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N18 compound treatment 0.185 -0.011 -0.32 0.19 -0.00848 -0.47 -0.5567 -0.982 1261 SPBio_001236 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N19 compound treatment 0.2 0.00397 0.11 0.21 0.0115 0.64 0.5314 0.8209 3173761 SPBio_001237 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N20 compound treatment 0.193 -0.00303 -0.09 0.185 -0.0135 -0.75 -0.5893 -0.7846 1136 SPBio_001238 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@]1(O)C(=O)COC(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N21 compound treatment 0.196 -3.12E-5 0.0 0.195 -0.00348 -0.19 -0.1369 -0.7104 924 SPBio_001239 NC(=N)NC(=N)Nc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N22 compound treatment 0.181 -0.015 -0.43 0.19 -0.00848 -0.47 -0.6383 -0.9992 859 SPBio_001240 CC(=O)O[C@@]1(CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)C3CC[C@@]21C)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N23 mock treatment 0.194 -0.00203 -0.06 0.207 0.00852 0.47 0.2918 0.6145 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 N24 mock treatment 0.186 -0.01 -0.29 0.194 -0.00448 -0.25 -0.3799 -0.9971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O01 mock treatment 0.204 0.00797 0.23 0.19 -0.00848 -0.47 -0.1695 -0.3244 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O02 mock treatment 0.21 0.014 0.4 0.206 0.00752 0.42 0.5788 0.9999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O03 compound treatment 0.198 0.00197 0.06 0.193 -0.00548 -0.3 -0.1744 -0.5651 3172851 SPBio_001241 C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O04 compound treatment 0.207 0.011 0.32 0.195 -0.00348 -0.19 0.0872 0.2356 52159 SPBio_001242 COc1ccc2[nH]cc(CCN)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O05 compound treatment 0.18 -0.016 -0.46 0.182 -0.0165 -0.91 -0.9716 -0.9503 3059213 SPBio_001243 COc1ccc(C(=O)c2ccccc2O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O06 compound treatment 0.175 -0.021 -0.61 0.183 -0.0155 -0.86 -1.0344 -0.9856 1009556 SPBio_001244 Nc1c2ccccc2nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O07 compound treatment 0.186 -0.01 -0.29 0.183 -0.0155 -0.86 -0.8102 -0.8961 1112 SPBio_001245 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O08 compound treatment 0.233 0.037 1.07 0.232 0.0335 1.85 2.0647 0.9654 2060287 SPBio_001246 Cc1c(O)c(O)cc2c1CC=C3[C@@]2(C)CC[C@@]4(C)C5C[C@@](C)(CC[C@]5(C)CC[C@]34C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O09 compound treatment 0.194 -0.00203 -0.06 0.194 -0.00448 -0.25 -0.2168 -0.8506 3058535 SPBio_001247 C[C@@]12CCC3C(CCc4cc(O)ccc34)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O10 compound treatment 0.196 -3.12E-5 0.0 0.195 -0.00348 -0.19 -0.1369 -0.7104 3044526 SPBio_001248 NC(=N)N/N=C\c1c(Cl)cccc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O11 compound treatment 0.182 -0.014 -0.4 0.187 -0.0115 -0.64 -0.7353 -0.9762 3177453 SPBio_001249 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O12 compound treatment 0.201 0.00497 0.14 0.198 -4.84E-4 -0.03 0.0823 0.5651 825 SPBio_001250 CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O13 compound treatment 0.183 -0.013 -0.38 0.191 -0.00748 -0.41 -0.5584 -0.9988 3045799 SPBio_001251 NC(=Nc1nc(CSCC/C(=N\S(=O)(=O)N)/N)cs1)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O14 compound treatment 0.206 0.00997 0.29 0.203 0.00452 0.25 0.3799 0.9976 3173079 SPBio_001252 CC1(C)N[C@@H](C(=O)N1C2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O15 compound treatment 0.194 -0.00203 -0.06 0.199 5.16E-4 0.03 -0.0212 -0.3255 1509 SPBio_001253 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O16 compound treatment 0.194 -0.00203 -0.06 0.198 -4.84E-4 -0.03 -0.0603 -0.9371 2060386 SPBio_001254 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C2[C@H](O)[C@]5(OCO[C@]65C[C@H](OC)[C@H]7C[C@]4(O)C6[C@H]7O)C13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O17 compound treatment 0.193 -0.00303 -0.09 0.194 -0.00448 -0.25 -0.2372 -0.9018 1443 SPBio_001255 CN(C)CCOC(c1ccccc1)c2ccccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O18 compound treatment 0.201 0.00497 0.14 0.196 -0.00248 -0.14 0.0041 0.0206 2857 SPBio_001256 O=C1CCc2cc(OCCCCc3nnnn3C4CCCCC4)ccc2N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O19 compound treatment 0.188 -0.00803 -0.23 0.191 -0.00748 -0.41 -0.4565 -0.9622 719 SPBio_001257 CN(CC#C)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O20 compound treatment 0.191 -0.00503 -0.15 0.194 -0.00448 -0.25 -0.278 -0.9673 3198424 SPBio_001258 CN(C)CCCN1C(=C(C)Sc2ccccc12)/C=C(\C=C)/C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O21 compound treatment 0.201 0.00497 0.14 0.188 -0.0105 -0.58 -0.3089 -0.517 931 SPBio_001259 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O22 compound treatment 0.232 0.036 1.04 0.237 0.0385 2.13 2.24 0.9452 3059817 SPBio_001260 CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)[C@@H](C(C)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O23 mock treatment 0.21 0.014 0.4 0.193 -0.00548 -0.3 0.0701 0.1391 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 O24 mock treatment 0.193 -0.00303 -0.09 0.211 0.0125 0.69 0.4279 0.613 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P01 mock treatment 0.214 0.018 0.52 0.249 0.0505 2.8 2.3426 0.8241 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P02 mock treatment 0.197 9.69E-4 0.03 0.214 0.0155 0.86 0.6268 0.7297 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P03 compound treatment 0.202 0.00597 0.17 0.207 0.00852 0.47 0.4548 0.9067 1213 SPBio_001261 CNCCc1ccccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P04 compound treatment 0.192 -0.00403 -0.12 0.194 -0.00448 -0.25 -0.2576 -0.9403 3198429 SPBio_001262 CC(=O)O[C@@]1(CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P05 compound treatment 0.201 0.00497 0.14 0.2 0.00152 0.08 0.1606 0.9675 749 SPBio_001263 NC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P06 compound treatment 0.19 -0.00603 -0.17 0.193 -0.00548 -0.3 -0.3375 -0.9651 1062 SPBio_001264 COc1ccccc1OCC(O)COC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P07 compound treatment 0.202 0.00597 0.17 0.205 0.00652 0.36 0.3766 0.9427 1119 SPBio_001265 CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P08 compound treatment 0.194 -0.00203 -0.06 0.189 -0.00948 -0.52 -0.4124 -0.7812 842 SPBio_001266 Cn1cc[nH]c1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P09 compound treatment 0.214 0.018 0.52 0.217 0.0185 1.02 1.0906 0.9501 449 SPBio_001267 CC1=CC(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P10 compound treatment 0.189 -0.00703 -0.2 0.183 -0.0155 -0.86 -0.7491 -0.8509 1234 SPBio_001268 C[C@H]1CC2C3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)C2[C@@]4(C)C=CC(=O)C=C14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P11 compound treatment 0.202 0.00597 0.17 0.209 0.0105 0.58 0.5331 0.8786 1464728 SPBio_001269 Cn1c(=O)[nH]c2nc[nH]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P12 compound treatment 0.186 -0.01 -0.29 0.192 -0.00648 -0.36 -0.4581 -0.9943 3045140 SPBio_001270 CC(C)[N+]1(C)C2CC[C@@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P13 compound treatment 0.201 0.00497 0.14 0.204 0.00552 0.31 0.3171 0.9405 925 SPBio_001271 C[C@@H]([C@H](O)c1ccccc1)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P14 compound treatment 0.191 -0.00503 -0.15 0.195 -0.00348 -0.19 -0.2388 -0.9902 1321 SPBio_001272 Cc1cc(=O)[nH]c(=S)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P15 compound treatment 0.202 0.00597 0.17 0.207 0.00852 0.47 0.4548 0.9067 1492782 SPBio_001273 OCNC(=O)c1cccnc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P16 compound treatment 0.191 -0.00503 -0.15 0.196 -0.00248 -0.14 -0.1997 -0.9996 884 SPBio_001274 CN(C)CCC(c1ccccc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P17 compound treatment 0.216 0.02 0.58 0.211 0.0125 0.69 0.8967 0.9958 771 SPBio_001275 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P18 compound treatment 0.183 -0.013 -0.38 0.19 -0.00848 -0.47 -0.5975 -0.9939 822 SPBio_001276 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P19 compound treatment 0.2 0.00397 0.11 0.194 -0.00448 -0.25 -0.0945 -0.3461 1130 SPBio_001277 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P20 compound treatment 0.159 -0.037 -1.07 0.162 -0.0365 -2.02 -2.1821 -0.9556 1511 SPBio_001278 Oc1ccc(cc1)C2(OC(=O)c3ccccc32)c4ccc(O)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P21 compound treatment 0.198 0.00197 0.06 0.202 0.00352 0.19 0.1777 0.8768 752 SPBio_001279 CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P22 compound treatment 0.193 -0.00303 -0.09 0.187 -0.0115 -0.64 -0.5111 -0.7968 1208 SPBio_001280 CNC[C@H](O)c1cccc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P23 mock treatment 0.199 0.00297 0.09 0.212 0.0135 0.75 0.5893 0.7829 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2161 P24 mock treatment 0.217 0.021 0.6 0.22 0.0215 1.19 1.2692 0.9506 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A01 mock treatment 0.237 0.0353 1.02 0.229 0.0277 1.53 1.8025 0.9802 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A02 mock treatment 0.213 0.0113 0.33 0.219 0.0177 0.98 0.9222 0.8939 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A03 compound treatment 0.191 -0.0107 -0.31 0.208 0.00669 0.37 0.0434 0.09 1126 SPBio_001281 O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A04 compound treatment 0.196 -0.00572 -0.16 0.191 -0.0103 -0.57 -0.5198 -0.8756 1065 SPBio_001282 CN1C(CC(O)c2ccccc2)CCCC1CC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A05 compound treatment 0.202 2.81E-4 0.01 0.199 -0.00231 -0.13 -0.0845 -0.6609 968 SPBio_001283 CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A06 compound treatment 0.208 0.00628 0.18 0.209 0.00769 0.43 0.429 0.9274 802 SPBio_001284 Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A07 compound treatment 0.189 -0.0127 -0.37 0.205 0.00369 0.2 -0.1147 -0.2733 976 SPBio_001285 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A08 compound treatment 0.238 0.0363 1.05 0.254 0.0527 2.92 2.801 0.9043 1284 SPBio_001286 OC(=O)CN(CC(=O)O)Cc1cc2c(c3ccccc3C(=O)O)c4cc(CN(CC(=O)O)CC(=O)O)c(=O)cc4oc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A09 compound treatment 0.202 2.81E-4 0.01 0.198 -0.00331 -0.18 -0.1236 -0.6751 992 SPBio_001287 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A10 compound treatment 0.206 0.00428 0.12 0.203 0.00169 0.09 0.1535 0.9908 686 SPBio_001288 C(Nc1ncnc2[nH]cnc12)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A11 compound treatment 0.196 -0.00572 -0.16 0.197 -0.00431 -0.24 -0.285 -0.9838 1428 SPBio_001289 CC(C)NCC(O)COc1cccc2[nH]ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A12 compound treatment 0.206 0.00428 0.12 0.2 -0.00131 -0.07 0.0361 0.2527 3058615 SPBio_001290 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A13 compound treatment 0.186 -0.0157 -0.45 0.203 0.00169 0.09 -0.2541 -0.5492 3173725 SPBio_001291 CCN1CCN(C(=O)NC(C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A14 compound treatment 0.203 0.00128 0.04 0.215 0.0137 0.76 0.5619 0.7407 2069337 SPBio_001292 COC(=O)C(C)c1ccc(cc1)C(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A15 compound treatment 0.187 -0.0147 -0.42 0.185 -0.0163 -0.9 -0.938 -0.9408 347 SPBio_001293 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A16 compound treatment 0.205 0.00328 0.09 0.209 0.00769 0.43 0.3679 0.8436 1606 SPBio_001294 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A17 compound treatment 0.196 -0.00572 -0.16 0.196 -0.00531 -0.29 -0.3242 -0.9627 1000106 SPBio_001295 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A18 compound treatment 0.213 0.0113 0.33 0.194 -0.00731 -0.4 -0.0559 -0.1078 2060333 SPBio_001296 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A19 compound treatment 0.185 -0.0167 -0.48 0.201 -3.06E-4 -0.02 -0.3527 -0.7315 349 SPBio_001297 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A20 compound treatment 0.218 0.0163 0.47 0.214 0.0127 0.7 0.8284 0.9808 3054675 SPBio_001298 CC(C)CCCC(C)C1CCC2/C(=C/C=C\3/C[C@@H](O)CCC3=C)/CCCC12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A21 compound treatment 0.206 0.00428 0.12 0.222 0.0207 1.14 0.8969 0.7788 1289 SPBio_001299 C[C@@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A22 compound treatment 0.198 -0.00372 -0.11 0.2 -0.00131 -0.07 -0.1269 -0.9816 2060331 SPBio_001300 CC1=CCC(=C)[C@H]2CC(C)(C)[C@@H]2CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A23 mock treatment 0.225 0.0233 0.67 0.218 0.0167 0.92 1.1276 0.9877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 A24 mock treatment 0.257 0.0553 1.59 0.252 0.0507 2.8 3.11 0.9641 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B01 mock treatment 0.205 0.00328 0.09 0.217 0.0157 0.87 0.6809 0.7795 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B02 mock treatment 0.198 -0.00372 -0.11 0.203 0.00169 0.09 -0.0095 -0.067 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B03 compound treatment 0.225 0.0233 0.67 0.222 0.0207 1.14 1.2841 0.9676 1531 SPBio_001301 O=c1n([se]c2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B04 compound treatment 0.196 -0.00572 -0.16 0.196 -0.00531 -0.29 -0.3242 -0.9627 1339 SPBio_001302 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B05 compound treatment 0.195 -0.00672 -0.19 0.204 0.00269 0.15 -0.0316 -0.1291 1168 SPBio_001303 CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C2C[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B06 compound treatment 0.199 -0.00272 -0.08 0.198 -0.00331 -0.18 -0.1848 -0.9284 691 SPBio_001304 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B07 compound treatment 0.198 -0.00372 -0.11 0.199 -0.00231 -0.13 -0.166 -0.9962 2060367 SPBio_001305 CS(=O)(=O)CCCCN=C=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B08 compound treatment 0.207 0.00528 0.15 0.214 0.0127 0.7 0.6043 0.8408 3173981 SPBio_001306 CCOC(=O)OC(C)OC(=O)C1N2C(SC1(C)C)C(NC(=O)[C@H](N)c3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B09 compound treatment 0.21 0.00828 0.24 0.214 0.0127 0.7 0.6654 0.897 902 SPBio_001307 OC(=O)c1cc2cc(Cc3cccnc3)ccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B10 compound treatment 0.205 0.00328 0.09 0.203 0.00169 0.09 0.1331 1.0 917 SPBio_001308 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B11 compound treatment 0.199 -0.00272 -0.08 0.205 0.00369 0.2 0.0891 0.4071 1045 SPBio_001309 C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B12 compound treatment 0.202 2.81E-4 0.01 0.202 6.94E-4 0.04 0.0329 0.838 841 SPBio_001310 C/C(=C(/CCOP(=O)(O)O)\SC(=O)c1ccccc1)/N(Cc2cnc(C)nc2N)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B13 compound treatment 0.183 -0.0187 -0.54 0.206 0.00469 0.26 -0.1979 -0.3305 1258696 SPBio_001311 Cc1c(Cl)cccc1Nc2ccccc2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B14 compound treatment 0.189 -0.0127 -0.37 0.191 -0.0103 -0.57 -0.6624 -0.9772 1082 SPBio_001312 CN(Cc1cc(Br)cc(Br)c1N)C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B15 compound treatment 0.197 -0.00472 -0.14 0.199 -0.00231 -0.13 -0.1864 -0.9995 1196 SPBio_001313 CCCOc1ccccc1c2nc3[nH]nnc3c(=O)[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B16 compound treatment 0.194 -0.00772 -0.22 0.205 0.00369 0.2 -0.0128 -0.0424 955 SPBio_001314 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B17 compound treatment 0.198 -0.00372 -0.11 0.205 0.00369 0.2 0.0687 0.2978 1076 SPBio_001315 Cc1cccc(C)c1NC2=NCCCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B18 compound treatment 0.194 -0.00772 -0.22 0.196 -0.00531 -0.29 -0.3649 -0.9906 1000338 SPBio_001316 NC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B19 compound treatment 0.203 0.00128 0.04 0.199 -0.00231 -0.13 -0.0641 -0.4827 196 SPBio_001317 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B20 compound treatment 0.205 0.00328 0.09 0.211 0.00969 0.54 0.4461 0.8192 2359 SPBio_001318 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B21 compound treatment 0.214 0.0123 0.35 0.212 0.0107 0.59 0.6687 0.9698 1000121 SPBio_001319 C/C(=C\CO)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B22 compound treatment 0.181 -0.0207 -0.6 0.19 -0.0113 -0.63 -0.8646 -0.9997 755 SPBio_001320 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B23 mock treatment 0.191 -0.0107 -0.31 0.205 0.00369 0.2 -0.0739 -0.1996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 B24 mock treatment 0.212 0.0103 0.3 0.228 0.0267 1.48 1.2539 0.8324 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C01 mock treatment 0.209 0.00728 0.21 0.185 -0.0163 -0.9 -0.4896 -0.5285 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C02 mock treatment 0.185 -0.0167 -0.48 0.192 -0.00931 -0.51 -0.7048 -0.9995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C03 compound treatment 0.182 -0.0197 -0.57 0.181 -0.0203 -1.12 -1.1964 -0.9501 1455 SPBio_001321 CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C04 compound treatment 0.178 -0.0237 -0.68 0.183 -0.0183 -1.01 -1.1996 -0.9817 1031375 SPBio_001322 NC(CCCNC(=O)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C05 compound treatment 0.174 -0.0277 -0.8 0.179 -0.0223 -1.23 -1.4376 -0.9778 1273 SPBio_001323 C[C@@]12CC(=O)C3C(CCC4=CC(=O)C=C[C@]34C)C2CC[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C06 compound treatment 0.183 -0.0187 -0.54 0.186 -0.0153 -0.85 -0.9803 -0.9763 3054270 SPBio_001324 COC(=O)[C@@H]1C(O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C07 compound treatment 0.194 -0.00772 -0.22 0.187 -0.0143 -0.79 -0.717 -0.8721 962 SPBio_001325 CCC1(C(=O)NCNC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C08 compound treatment 0.182 -0.0197 -0.57 0.19 -0.0113 -0.63 -0.8442 -0.9989 2060265 SPBio_001326 COC(=O)CCC(C)[C@H]1CCC2C3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C09 compound treatment 0.184 -0.0177 -0.51 0.186 -0.0153 -0.85 -0.96 -0.9707 722 SPBio_001327 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C10 compound treatment 0.224 0.0223 0.64 0.224 0.0227 1.26 1.342 0.9515 2060267 SPBio_001328 CC(CCC(=O)O)[C@H]1CCC2C3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C11 compound treatment 0.189 -0.0127 -0.37 0.187 -0.0143 -0.79 -0.8189 -0.9388 2431 SPBio_001329 CCN(CC)CCNC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C12 compound treatment 0.182 -0.0197 -0.57 0.184 -0.0173 -0.96 -1.079 -0.969 3177457 SPBio_001330 CC(CCC(=O)O)[C@H]1CCC2C3C(CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C13 compound treatment 0.186 -0.0157 -0.45 0.194 -0.00731 -0.4 -0.6062 -0.9984 779 SPBio_001331 CCN(CC)CCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C14 compound treatment 0.189 -0.0127 -0.37 0.189 -0.0123 -0.68 -0.7407 -0.9578 3174369 SPBio_001332 C[C@H]1OC(C[C@H](O)C1O)O[C@@H]2[C@@H](C)OC(C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6C5CC[C@]7(C)[C@H]([C@@H](O)C[C@]67O)C8=CC(=O)OC8)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C15 compound treatment 0.148 -0.0537 -1.55 0.159 -0.0423 -2.34 -2.75 -0.9799 1041 SPBio_001333 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C16 compound treatment 0.181 -0.0207 -0.6 0.188 -0.0133 -0.74 -0.9429 -0.9946 2880 SPBio_001334 N[C@@H](CCC(=O)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C17 compound treatment 0.188 -0.0137 -0.4 0.19 -0.0113 -0.63 -0.722 -0.9755 1057 SPBio_001335 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C18 compound treatment 0.183 -0.0187 -0.54 0.183 -0.0183 -1.01 -1.0977 -0.9565 2060276 SPBio_001336 C[C@@H]1C(=O)OC2[C@H](O)C34[C@@H]5OC(=O)[C@@]4(O[C@@H]6OC(=O)[C@H](O)[C@@]63[C@@H]([C@H]5O)C(C)(C)C)[C@@]12O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C19 compound treatment 0.146 -0.0557 -1.61 0.149 -0.0523 -2.89 -3.182 -0.9614 1000117 SPBio_001337 CC(=O)[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C20 compound treatment 0.189 -0.0127 -0.37 0.192 -0.00931 -0.51 -0.6233 -0.9861 1275107 SPBio_001338 C1Cc2c(CN1)[nH]c3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C21 compound treatment 0.184 -0.0177 -0.51 0.186 -0.0153 -0.85 -0.96 -0.9707 1397 SPBio_001339 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C22 compound treatment 0.179 -0.0227 -0.65 0.179 -0.0223 -1.23 -1.3357 -0.956 2060253 SPBio_001340 NC(CC(=O)c1ccccc1N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C23 mock treatment 0.18 -0.0217 -0.63 0.184 -0.0173 -0.96 -1.1197 -0.9788 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 C24 mock treatment 0.195 -0.00672 -0.19 0.195 -0.00631 -0.35 -0.3837 -0.9614 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D01 mock treatment 0.211 0.00928 0.27 0.201 -3.06E-4 -0.02 0.1772 0.661 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D02 mock treatment 0.192 -0.00972 -0.28 0.195 -0.00631 -0.35 -0.4448 -0.9941 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D03 compound treatment 0.16 -0.0417 -1.2 0.166 -0.0353 -1.95 -2.2316 -0.9728 1205 SPBio_001341 CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D04 compound treatment 0.197 -0.00472 -0.14 0.196 -0.00531 -0.29 -0.3038 -0.9388 1385 SPBio_001342 C(/C=C/N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D05 compound treatment 0.193 -0.00872 -0.25 0.189 -0.0123 -0.68 -0.6592 -0.9082 1277 SPBio_001343 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](OC(=O)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)O[C@H]5CC[C@@]6(C)C(CCC7C6C[C@@H](O)[C@]8(C)[C@H](CC[C@]78O)C9=CC(=O)OC9)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D06 compound treatment 0.183 -0.0187 -0.54 0.192 -0.00931 -0.51 -0.7456 -0.9997 1442 SPBio_001344 CC(=O)NC1SCCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D07 compound treatment 0.177 -0.0247 -0.71 0.191 -0.0103 -0.57 -0.907 -0.9939 3172730 SPBio_001345 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCc4ccco4)ncnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D08 compound treatment 0.195 -0.00672 -0.19 0.205 0.00369 0.2 0.0076 0.0269 1054 SPBio_001346 CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D09 compound treatment 0.184 -0.0177 -0.51 0.19 -0.0113 -0.63 -0.8035 -0.9949 1009973 SPBio_001347 OC(C(O)C(O)C(=O)O)C(O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D10 compound treatment 0.179 -0.0227 -0.65 0.182 -0.0193 -1.07 -1.2184 -0.9724 716 SPBio_001348 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D11 compound treatment 0.184 -0.0177 -0.51 0.194 -0.00731 -0.4 -0.647 -0.9933 1036 SPBio_001349 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D12 compound treatment 0.179 -0.0227 -0.65 0.187 -0.0143 -0.79 -1.0227 -0.9956 1063 SPBio_001350 CC(CNCCc1ccc(O)c(O)c1)Cc2cccc(O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D13 compound treatment 0.172 -0.0297 -0.86 0.191 -0.0103 -0.57 -1.0089 -0.9805 1608 SPBio_001351 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D14 compound treatment 0.195 -0.00672 -0.19 0.192 -0.00931 -0.51 -0.501 -0.9108 1507 SPBio_001352 CC(N)CCCC(C)(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D15 compound treatment 0.19 -0.0117 -0.34 0.194 -0.00731 -0.4 -0.5247 -0.996 769 SPBio_001353 CCCCOc1ccc(CC(=O)NO)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D16 compound treatment 0.191 -0.0107 -0.31 0.197 -0.00431 -0.24 -0.3869 -0.9918 766 SPBio_001354 CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D17 compound treatment 0.192 -0.00972 -0.28 0.205 0.00369 0.2 -0.0536 -0.1545 717 SPBio_001355 OC(=O)c1ccccc1OP(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D18 compound treatment 0.186 -0.0157 -0.45 0.182 -0.0193 -1.07 -1.0757 -0.9271 1348 SPBio_001356 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D19 compound treatment 0.193 -0.00872 -0.25 0.201 -3.06E-4 -0.02 -0.1897 -0.7531 1117 SPBio_001357 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D20 compound treatment 0.182 -0.0197 -0.57 0.185 -0.0163 -0.9 -1.0399 -0.9752 1158 SPBio_001358 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D21 compound treatment 0.28 0.0783 2.26 0.25 0.0487 2.69 3.5005 0.9961 3079211 SPBio_001359 COC(=O)[C@]1(C)CCC[C@@]2(C)C1CC(=O)c3cc(ccc32)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D22 compound treatment 0.185 -0.0167 -0.48 0.19 -0.0113 -0.63 -0.7831 -0.9917 3046112 SPBio_001360 CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D23 mock treatment 0.189 -0.0127 -0.37 0.194 -0.00731 -0.4 -0.5451 -0.9988 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 D24 mock treatment 0.191 -0.0107 -0.31 0.2 -0.00131 -0.07 -0.2696 -0.8496 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E01 mock treatment 0.197 -0.00472 -0.14 0.21 0.00869 0.48 0.244 0.488 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E02 mock treatment 0.199 -0.00272 -0.08 0.201 -3.06E-4 -0.02 -0.0674 -0.8407 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E03 compound treatment 0.194 -0.00772 -0.22 0.196 -0.00531 -0.29 -0.3649 -0.9906 351 SPBio_001361 CC(C)NCC(O)COc1cccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E04 compound treatment 0.224 0.0223 0.64 0.224 0.0227 1.26 1.342 0.9515 2069275 SPBio_001362 CC1(C)[C@H](CC[C@@]2(C)C1CC[C@@]3(C)C4CC[C@@]5(C)CC[C@@](C)(C[C@H]5C4=CC(=O)C32)C(=O)O)O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)[C@H](O)[C@H]6O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E05 compound treatment 0.189 -0.0127 -0.37 0.188 -0.0133 -0.74 -0.7798 -0.9482 912 SPBio_001363 CCCc1cc(=O)[nH]c(=S)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E06 compound treatment 0.152 -0.0497 -1.43 0.16 -0.0413 -2.29 -2.6294 -0.9747 43 SPBio_001364 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E07 compound treatment 0.194 -0.00772 -0.22 0.188 -0.0133 -0.74 -0.6779 -0.8814 1000118 SPBio_001365 CN[C@@H](C)[C@@H](O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E08 compound treatment 0.147 -0.0547 -1.58 0.158 -0.0433 -2.4 -2.8095 -0.9794 936 SPBio_001366 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E09 compound treatment 0.242 0.0403 1.16 0.249 0.0477 2.64 2.6869 0.932 3173593 SPBio_001367 CN1CCCN=C1/C=C/c2cccs2.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E10 compound treatment 0.195 -0.00672 -0.19 0.2 -0.00131 -0.07 -0.188 -0.9097 837 SPBio_001368 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E11 compound treatment 0.195 -0.00672 -0.19 0.192 -0.00931 -0.51 -0.501 -0.9108 889 SPBio_001369 NC(=O)c1cnccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E12 compound treatment 0.18 -0.0217 -0.63 0.174 -0.0273 -1.51 -1.511 -0.9239 852 SPBio_001370 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E13 compound treatment 0.185 -0.0167 -0.48 0.192 -0.00931 -0.51 -0.7048 -0.9995 830 SPBio_001371 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E14 compound treatment 0.2 -0.00172 -0.05 0.182 -0.0193 -1.07 -0.7904 -0.7391 764 SPBio_001372 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E15 compound treatment 0.207 0.00528 0.15 0.221 0.0197 1.09 0.8781 0.7981 3174105 SPBio_001373 CN(C)c1ccc2[n+](C)c(/C=C/c3cc(C)n(c3C)c4ccccc4)ccc2c1.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E16 compound treatment 0.193 -0.00872 -0.25 0.205 0.00369 0.2 -0.0332 -0.1025 805 SPBio_001374 CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E17 compound treatment 0.196 -0.00572 -0.16 0.198 -0.00331 -0.18 -0.2459 -0.9986 792 SPBio_001375 COc1ccc2nccc([C@@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E18 compound treatment 0.195 -0.00672 -0.19 0.193 -0.00831 -0.46 -0.4619 -0.9262 1033 SPBio_001376 CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E19 compound treatment 0.196 -0.00572 -0.16 0.198 -0.00331 -0.18 -0.2459 -0.9986 836 SPBio_001377 CNC(C)C(O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E20 compound treatment 0.19 -0.0117 -0.34 0.198 -0.00331 -0.18 -0.3682 -0.9585 699 SPBio_001378 OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E21 compound treatment 0.193 -0.00872 -0.25 0.197 -0.00431 -0.24 -0.3462 -0.9996 711 SPBio_001379 Oc1cccc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E22 compound treatment 0.19 -0.0117 -0.34 0.184 -0.0173 -0.96 -0.9159 -0.9021 1172 SPBio_001380 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E23 mock treatment 0.197 -0.00472 -0.14 0.199 -0.00231 -0.13 -0.1864 -0.9995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 E24 mock treatment 0.203 0.00128 0.04 0.213 0.0117 0.65 0.4836 0.7463 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F01 mock treatment 0.211 0.00928 0.27 0.199 -0.00231 -0.13 0.0989 0.3338 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F02 mock treatment 0.19 -0.0117 -0.34 0.202 6.94E-4 0.04 -0.2117 -0.6228 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F03 compound treatment 0.192 -0.00972 -0.28 0.205 0.00369 0.2 -0.0536 -0.1545 3173633 SPBio_001381 CC1=C(N2[C@H](SC1)[C@H](NC(=O)C(N)c3ccccc3)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F04 compound treatment 0.223 0.0213 0.61 0.209 0.00769 0.43 0.7347 0.9841 1298 SPBio_001382 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F05 compound treatment 0.194 -0.00772 -0.22 0.195 -0.00631 -0.35 -0.404 -0.9764 1067 SPBio_001383 CO[C@]1(NC(=O)CSCC#N)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F06 compound treatment 0.184 -0.0177 -0.51 0.2 -0.00131 -0.07 -0.4122 -0.7992 3045662 SPBio_001384 CC(N)C(O)c1cccc(O)c1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F07 compound treatment 0.196 -0.00572 -0.16 0.217 0.0157 0.87 0.4974 0.5628 3264 SPBio_001385 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(OC=O)c4ccccc4)C3=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F08 compound treatment 0.195 -0.00672 -0.19 0.193 -0.00831 -0.46 -0.4619 -0.9262 3069629 SPBio_001386 CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F09 compound treatment 0.207 0.00528 0.15 0.203 0.00169 0.09 0.1739 0.9728 1323 SPBio_001387 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F10 compound treatment 0.134 -0.0677 -1.95 0.136 -0.0653 -3.61 -3.9352 -0.9582 1286 SPBio_001388 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F11 compound treatment 0.193 -0.00872 -0.25 0.204 0.00269 0.15 -0.0723 -0.2475 1129 SPBio_001389 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F12 compound treatment 0.189 -0.0127 -0.37 0.183 -0.0183 -1.01 -0.9754 -0.9055 1535 SPBio_001390 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F13 compound treatment 0.185 -0.0167 -0.48 0.199 -0.00231 -0.13 -0.431 -0.8646 2294 SPBio_001391 CC(=O)NC(C(=O)O)C(C)(C)SN=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F14 compound treatment 0.192 -0.00972 -0.28 0.195 -0.00631 -0.35 -0.4448 -0.9941 1055 SPBio_001392 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F15 compound treatment 0.193 -0.00872 -0.25 0.204 0.00269 0.15 -0.0723 -0.2475 366 SPBio_001393 OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F16 compound treatment 0.195 -0.00672 -0.19 0.199 -0.00231 -0.13 -0.2272 -0.9795 1163 SPBio_001394 Oc1ccc2C[C@H]3N(CC4CC4)CCC5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F17 compound treatment 0.214 0.0123 0.35 0.219 0.0177 0.98 0.9425 0.9054 1591 SPBio_001395 CC(C)C[C@@H](NC(=O)OCC1c2ccccc2-c3ccccc13)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F18 compound treatment 0.205 0.00328 0.09 0.198 -0.00331 -0.18 -0.0625 -0.3034 1386 SPBio_001396 CN1CC(c2ccccc2)c3cccc(N)c3C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F19 compound treatment 0.2 -0.00172 -0.05 0.203 0.00169 0.09 0.0312 0.2946 348755 SPBio_001397 OC(=O)c1cc2cc(F)ccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F20 compound treatment 0.192 -0.00972 -0.28 0.193 -0.00831 -0.46 -0.5231 -0.9718 1436 SPBio_001398 CCCNC(C)C(=O)Nc1ccccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F21 compound treatment 0.194 -0.00772 -0.22 0.206 0.00469 0.26 0.0263 0.077 873168 SPBio_001399 OC(=O)c1cc(O)c2ccc(Cl)cc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F22 compound treatment 0.206 0.00428 0.12 0.2 -0.00131 -0.07 0.0361 0.2527 3480197 SPBio_001400 CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F23 mock treatment 0.189 -0.0127 -0.37 0.204 0.00269 0.15 -0.1538 -0.3887 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 F24 mock treatment 0.213 0.0113 0.33 0.197 -0.00431 -0.24 0.0614 0.1524 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G01 mock treatment 0.191 -0.0107 -0.31 0.194 -0.00731 -0.4 -0.5043 -0.9912 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G02 mock treatment 0.195 -0.00672 -0.19 0.193 -0.00831 -0.46 -0.4619 -0.9262 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G03 compound treatment 0.188 -0.0137 -0.4 0.192 -0.00931 -0.51 -0.6437 -0.9915 1264 SPBio_001401 OCc1ccccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G04 compound treatment 0.188 -0.0137 -0.4 0.191 -0.0103 -0.57 -0.6828 -0.984 1438 SPBio_001402 CC(C(=O)O)c1cccc(Oc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G05 compound treatment 0.189 -0.0127 -0.37 0.182 -0.0193 -1.07 -1.0146 -0.8983 1447 SPBio_001403 NC(=O)c1ccccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G06 compound treatment 0.267 0.0653 1.88 0.263 0.0617 3.41 3.7442 0.9606 1036721 SPBio_001404 Oc1c(oc2ccccc2c1=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G07 compound treatment 0.192 -0.00972 -0.28 0.19 -0.0113 -0.63 -0.6404 -0.9343 933 SPBio_001405 CN1C2C[C@@H](C[C@H]1[C@H]3OC32)OC(=O)[C@H](CO)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G08 compound treatment 0.189 -0.0127 -0.37 0.193 -0.00831 -0.46 -0.5842 -0.9937 3100 SPBio_001406 COc1c2OCOc2cc3CCN(C)Cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G09 compound treatment 0.196 -0.00572 -0.16 0.201 -3.06E-4 -0.02 -0.1285 -0.7758 3174107 SPBio_001407 CN[C@@H]1C(O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3OC(=CC[C@H]3N)CN)[C@@H]2O)OC[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G10 compound treatment 0.186 -0.0157 -0.45 0.192 -0.00931 -0.51 -0.6845 -0.998 802058 SPBio_001408 COc1cc(/C=C/C(=O)O)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G11 compound treatment 0.185 -0.0167 -0.48 0.188 -0.0133 -0.74 -0.8613 -0.9789 795 SPBio_001409 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G12 compound treatment 0.195 -0.00672 -0.19 0.192 -0.00931 -0.51 -0.501 -0.9108 3173760 SPBio_001410 COc1cc2CCN(C)[C@@H]3Cc4cccc(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)c(O)c5)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G13 compound treatment 0.176 -0.0257 -0.74 0.193 -0.00831 -0.46 -0.8491 -0.9736 3059108 SPBio_001411 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]54CCC(=O)O5)C13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G14 compound treatment 0.189 -0.0127 -0.37 0.193 -0.00831 -0.46 -0.5842 -0.9937 1144 SPBio_001412 O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G15 compound treatment 0.19 -0.0117 -0.34 0.194 -0.00731 -0.4 -0.5247 -0.996 1155 SPBio_001413 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G16 compound treatment 0.191 -0.0107 -0.31 0.197 -0.00431 -0.24 -0.3869 -0.9918 2081691 SPBio_001414 CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G17 compound treatment 0.192 -0.00972 -0.28 0.193 -0.00831 -0.46 -0.5231 -0.9718 878 SPBio_001415 CC(=O)NS(=O)(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G18 compound treatment 0.207 0.00528 0.15 0.21 0.00869 0.48 0.4478 0.8875 1203 SPBio_001416 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G19 compound treatment 0.187 -0.0147 -0.42 0.192 -0.00931 -0.51 -0.6641 -0.9954 1159 SPBio_001417 Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G20 compound treatment 0.203 0.00128 0.04 0.202 6.94E-4 0.04 0.0532 0.9998 1346 SPBio_001418 CCN(CC)CCNC(=O)COc1ccc(OC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G21 compound treatment 0.182 -0.0197 -0.57 0.192 -0.00931 -0.51 -0.766 -0.9988 1177 SPBio_001419 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G22 compound treatment 0.187 -0.0147 -0.42 0.19 -0.0113 -0.63 -0.7423 -0.9821 1210 SPBio_001420 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G23 mock treatment 0.194 -0.00772 -0.22 0.196 -0.00531 -0.29 -0.3649 -0.9906 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 G24 mock treatment 0.196 -0.00572 -0.16 0.207 0.00569 0.32 0.1062 0.2987 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H01 mock treatment 0.205 0.00328 0.09 0.2 -0.00131 -0.07 0.0158 0.1324 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H02 mock treatment 0.194 -0.00772 -0.22 0.195 -0.00631 -0.35 -0.404 -0.9764 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H03 compound treatment 0.184 -0.0177 -0.51 0.196 -0.00531 -0.29 -0.5687 -0.9654 1364 SPBio_001421 OC(=O)/C(=C/c1cccc(O)c1)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H04 compound treatment 0.196 -0.00572 -0.16 0.202 6.94E-4 0.04 -0.0894 -0.5284 3173855 SPBio_001422 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H05 compound treatment 0.212 0.0103 0.3 0.211 0.00969 0.54 0.5888 0.9609 829 SPBio_001423 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H06 compound treatment 0.183 -0.0187 -0.54 0.196 -0.00531 -0.29 -0.5891 -0.9591 1270 SPBio_001424 C[N+](C)(C)CCCCCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H07 compound treatment 0.189 -0.0127 -0.37 0.193 -0.00831 -0.46 -0.5842 -0.9937 3061087 SPBio_001425 NC/C=C/C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H08 compound treatment 0.182 -0.0197 -0.57 0.187 -0.0143 -0.79 -0.9616 -0.9868 1242 SPBio_001426 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H09 compound treatment 0.187 -0.0147 -0.42 0.195 -0.00631 -0.35 -0.5467 -0.9953 3684 SPBio_001427 OC(=O)C1=CCCNC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H10 compound treatment 0.209 0.00728 0.21 0.203 0.00169 0.09 0.2147 0.934 1342 SPBio_001428 CN(C)C(=S)SSC(=S)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H11 compound treatment 0.184 -0.0177 -0.51 0.187 -0.0143 -0.79 -0.9208 -0.9775 1923 SPBio_001429 NC1(CC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H12 compound treatment 0.192 -0.00972 -0.28 0.183 -0.0183 -1.01 -0.9143 -0.87 3173628 SPBio_001430 CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H13 compound treatment 0.178 -0.0237 -0.68 0.191 -0.0103 -0.57 -0.8866 -0.9959 1111718 SPBio_001431 NC1(CCC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H14 compound treatment 0.188 -0.0137 -0.4 0.195 -0.00631 -0.35 -0.5263 -0.9981 758 SPBio_001432 CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H15 compound treatment 0.206 0.00428 0.12 0.202 6.94E-4 0.04 0.1144 0.8852 121 SPBio_001433 OC(=O)c1cc(ccc1NCCCc2ccccc2)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H16 compound treatment 0.188 -0.0137 -0.4 0.187 -0.0143 -0.79 -0.8393 -0.9486 1410 SPBio_001434 S=P(N1CC1)(N2CC2)N3CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H17 compound treatment 0.18 -0.0217 -0.63 0.19 -0.0113 -0.63 -0.885 -1.0 1594 SPBio_001435 N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H18 compound treatment 0.188 -0.0137 -0.4 0.19 -0.0113 -0.63 -0.722 -0.9755 1080 SPBio_001436 N[C@H](Cc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H19 compound treatment 0.189 -0.0127 -0.37 0.196 -0.00531 -0.29 -0.4668 -0.9939 1458 SPBio_001437 NC(Cc1ccc(Cl)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H20 compound treatment 0.182 -0.0197 -0.57 0.185 -0.0163 -0.9 -1.0399 -0.9752 1528 SPBio_001438 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H21 compound treatment 0.188 -0.0137 -0.4 0.192 -0.00931 -0.51 -0.6437 -0.9915 3198954 SPBio_001439 CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H22 compound treatment 0.152 -0.0497 -1.43 0.152 -0.0493 -2.73 -2.9424 -0.9548 846 SPBio_001440 Cc1nc2sccn2c(=O)c1CCN3CCC(=C(c4ccc(F)cc4)c5ccc(F)cc5)CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H23 mock treatment 0.192 -0.00972 -0.28 0.199 -0.00231 -0.13 -0.2883 -0.9366 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 H24 mock treatment 0.183 -0.0187 -0.54 0.197 -0.00431 -0.24 -0.55 -0.9325 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I01 mock treatment 0.206 0.00428 0.12 0.202 6.94E-4 0.04 0.1144 0.8852 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I02 mock treatment 0.202 2.81E-4 0.01 0.198 -0.00331 -0.18 -0.1236 -0.6751 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I03 compound treatment 0.187 -0.0147 -0.42 0.193 -0.00831 -0.46 -0.625 -0.9992 934 SPBio_001441 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I04 compound treatment 0.184 -0.0177 -0.51 0.198 -0.00331 -0.18 -0.4905 -0.9041 1350 SPBio_001442 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I05 compound treatment 0.19 -0.0117 -0.34 0.192 -0.00931 -0.51 -0.6029 -0.9791 799 SPBio_001443 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I06 compound treatment 0.196 -0.00572 -0.16 0.193 -0.00831 -0.46 -0.4415 -0.9043 1233 SPBio_001444 CO[C@@H]1[C@@H](O)[C@H](C)O[C@H](O[C@H]2CC[C@@]3(C=O)[C@H](CCC4C3CC[C@]5(C)[C@H](CC[C@]45O)C6=CC(=O)OC6)C2)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I07 compound treatment 0.192 -0.00972 -0.28 0.188 -0.0133 -0.74 -0.7187 -0.9123 867 SPBio_001445 Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I08 compound treatment 0.178 -0.0237 -0.68 0.196 -0.00531 -0.29 -0.691 -0.9288 3173860 SPBio_001446 O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5OC1[C@]2(CCN3CC6CCC6)c54 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I09 compound treatment 0.171 -0.0307 -0.89 0.195 -0.00631 -0.35 -0.8728 -0.9171 753 SPBio_001447 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I10 compound treatment 0.192 -0.00972 -0.28 0.197 -0.00431 -0.24 -0.3666 -0.9968 714 SPBio_001448 CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I11 compound treatment 0.193 -0.00872 -0.25 0.204 0.00269 0.15 -0.0723 -0.2475 1192 SPBio_001449 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I12 compound treatment 0.209 0.00728 0.21 0.203 0.00169 0.09 0.2147 0.934 3174345 SPBio_001450 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I13 compound treatment 0.192 -0.00972 -0.28 0.195 -0.00631 -0.35 -0.4448 -0.9941 1212 SPBio_001451 CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C/c3ccc(cc3)S(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I14 compound treatment 0.185 -0.0167 -0.48 0.184 -0.0173 -0.96 -1.0178 -0.9495 1291 SPBio_001452 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I15 compound treatment 0.184 -0.0177 -0.51 0.194 -0.00731 -0.4 -0.647 -0.9933 743 SPBio_001453 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I16 compound treatment 0.201 -7.19E-4 -0.02 0.201 -3.06E-4 -0.02 -0.0266 -0.9951 728 SPBio_001454 Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I17 compound treatment 0.187 -0.0147 -0.42 0.197 -0.00431 -0.24 -0.4685 -0.9628 1218 SPBio_001455 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I18 compound treatment 0.202 2.81E-4 0.01 0.201 -3.06E-4 -0.02 -0.0063 -0.333 733 SPBio_001456 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I19 compound treatment 0.196 -0.00572 -0.16 0.191 -0.0103 -0.57 -0.5198 -0.8756 1418 SPBio_001457 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I20 compound treatment 0.189 -0.0127 -0.37 0.194 -0.00731 -0.4 -0.5451 -0.9988 983 SPBio_001458 NCCCS(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I21 compound treatment 0.184 -0.0177 -0.51 0.191 -0.0103 -0.57 -0.7643 -0.9985 1444 SPBio_001459 C1CN=C(N1)C2CCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I22 compound treatment 0.192 -0.00972 -0.28 0.197 -0.00431 -0.24 -0.3666 -0.9968 840551 SPBio_001460 NCCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I23 mock treatment 0.183 -0.0187 -0.54 0.192 -0.00931 -0.51 -0.7456 -0.9997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 I24 mock treatment 0.192 -0.00972 -0.28 0.2 -0.00131 -0.07 -0.2492 -0.8614 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J01 mock treatment 0.205 0.00328 0.09 0.197 -0.00431 -0.24 -0.1016 -0.3964 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J02 mock treatment 0.203 0.00128 0.04 0.197 -0.00431 -0.24 -0.1424 -0.5905 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J03 compound treatment 0.178 -0.0237 -0.68 0.183 -0.0183 -1.01 -1.1996 -0.9817 3471022 SPBio_001461 CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J04 compound treatment 0.192 -0.00972 -0.28 0.202 6.94E-4 0.04 -0.1709 -0.6046 3173083 SPBio_001462 CO[C@H]1[C@H](O)CC(=O)O[C@@H](C)C/C=C/C=C/[C@H](O[C@H]2CC[C@@H]([C@@H](C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]3O[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@H](O)[C@H](C)O4)[C@@H]([C@H]3O)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J05 compound treatment 0.187 -0.0147 -0.42 0.189 -0.0123 -0.68 -0.7815 -0.9741 1581 SPBio_001463 CNC(=N)NCCCC(N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J06 compound treatment 0.205 0.00328 0.09 0.195 -0.00631 -0.35 -0.1799 -0.4975 115 SPBio_001464 COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J07 compound treatment 0.178 -0.0237 -0.68 0.185 -0.0163 -0.9 -1.1214 -0.9906 869 SPBio_001465 CCC1(C)CC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J08 compound treatment 0.18 -0.0217 -0.63 0.191 -0.0103 -0.57 -0.8459 -0.9989 839 SPBio_001466 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J09 compound treatment 0.205 0.00328 0.09 0.211 0.00969 0.54 0.4461 0.8192 3172968 SPBio_001467 CCC1NC(=O)C(C(O)C(C)C/C=C/C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J10 compound treatment 0.191 -0.0107 -0.31 0.195 -0.00631 -0.35 -0.4652 -0.9982 897 SPBio_001468 CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J11 compound treatment 0.198 -0.00372 -0.11 0.198 -0.00331 -0.18 -0.2052 -0.9676 3173475 SPBio_001469 CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@@H]([C@H]3OC(=O)C)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](OC(=O)C)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J12 compound treatment 0.194 -0.00772 -0.22 0.198 -0.00331 -0.18 -0.2867 -0.9953 117 SPBio_001470 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J13 compound treatment 0.191 -0.0107 -0.31 0.18 -0.0213 -1.18 -1.052 -0.8633 3198430 SPBio_001471 CC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(F)(F)F)C(C)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J14 compound treatment 0.137 -0.0647 -1.87 0.127 -0.0743 -4.11 -4.2262 -0.9361 1417 SPBio_001472 CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J15 compound treatment 0.176 -0.0257 -0.74 0.187 -0.0143 -0.79 -1.0839 -0.9995 3079212 SPBio_001473 NCCCN.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J16 compound treatment 0.193 -0.00872 -0.25 0.187 -0.0143 -0.79 -0.7374 -0.8879 757 SPBio_001474 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J17 compound treatment 0.184 -0.0177 -0.51 0.185 -0.0163 -0.9 -0.9991 -0.9637 3198431 SPBio_001475 CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J18 compound treatment 0.189 -0.0127 -0.37 0.191 -0.0103 -0.57 -0.6624 -0.9772 1038 SPBio_001476 O=C1CCCN1CC#CCN2CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J19 compound treatment 0.189 -0.0127 -0.37 0.191 -0.0103 -0.57 -0.6624 -0.9772 1095029 SPBio_001477 CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J20 compound treatment 0.171 -0.0307 -0.89 0.18 -0.0213 -1.18 -1.4597 -0.99 382 SPBio_001478 NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J21 compound treatment 0.188 -0.0137 -0.4 0.191 -0.0103 -0.57 -0.6828 -0.984 3079213 SPBio_001479 N[C@@H](CCC(=O)N[C@@H](CCSC(CC(=O)O)C(=O)O)C(=O)NCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J22 compound treatment 0.181 -0.0207 -0.6 0.188 -0.0133 -0.74 -0.9429 -0.9946 1512 SPBio_001480 CC(C)NCC(O)c1ccc2ccccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J23 mock treatment 0.186 -0.0157 -0.45 0.19 -0.0113 -0.63 -0.7627 -0.9874 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 J24 mock treatment 0.198 -0.00372 -0.11 0.189 -0.0123 -0.68 -0.5573 -0.8085 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K01 mock treatment 0.215 0.0133 0.38 0.2 -0.00131 -0.07 0.2196 0.5636 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K02 mock treatment 0.198 -0.00372 -0.11 0.21 0.00869 0.48 0.2643 0.5364 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K03 compound treatment 0.165 -0.0367 -1.06 0.167 -0.0343 -1.9 -2.0906 -0.9619 737 SPBio_001481 c1nc(cs1)c2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K04 compound treatment 0.195 -0.00672 -0.19 0.205 0.00369 0.2 0.0076 0.0269 723 SPBio_001482 CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K05 compound treatment 0.176 -0.0257 -0.74 0.175 -0.0263 -1.46 -1.5534 -0.951 731 SPBio_001483 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K06 compound treatment 0.2 -0.00172 -0.05 0.198 -0.00331 -0.18 -0.1644 -0.8673 990 SPBio_001484 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K07 compound treatment 0.187 -0.0147 -0.42 0.183 -0.0183 -1.01 -1.0162 -0.9254 972 SPBio_001485 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3/C(=C\CCN4CCN(C)CC4)/c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K08 compound treatment 0.199 -0.00272 -0.08 0.203 0.00169 0.09 0.0108 0.0888 338 SPBio_001486 Nc1ccncc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K09 compound treatment 0.19 -0.0117 -0.34 0.189 -0.0123 -0.68 -0.7203 -0.9477 833 SPBio_001487 CC(C)(C)NC[C@@H](O)COc1nsnc1N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K10 compound treatment 0.18 -0.0217 -0.63 0.186 -0.0153 -0.85 -1.0415 -0.9889 783 SPBio_001488 CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]2Cc4cn(C)c5cccc1c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K11 compound treatment 0.167 -0.0347 -1.0 0.17 -0.0313 -1.73 -1.9324 -0.966 2572 SPBio_001489 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7ccc(Oc(c1O)c32)cc7)N(C)CCc6cc5OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K12 compound treatment 0.176 -0.0257 -0.74 0.184 -0.0173 -0.96 -1.2013 -0.992 86 SPBio_001490 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K13 compound treatment 0.198 -0.00372 -0.11 0.188 -0.0133 -0.74 -0.5964 -0.8016 1000109 SPBio_001491 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K14 compound treatment 0.203 0.00128 0.04 0.204 0.00269 0.15 0.1315 0.8564 1016 SPBio_001492 CN1CCOC(c2ccccc2)c3ccccc3C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K15 compound treatment 0.186 -0.0157 -0.45 0.196 -0.00531 -0.29 -0.528 -0.9779 883 SPBio_001493 CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K16 compound treatment 0.202 2.81E-4 0.01 0.201 -3.06E-4 -0.02 -0.0063 -0.333 786 SPBio_001494 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K17 compound treatment 0.188 -0.0137 -0.4 0.192 -0.00931 -0.51 -0.6437 -0.9915 824 SPBio_001495 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K18 compound treatment 0.19 -0.0117 -0.34 0.193 -0.00831 -0.46 -0.5638 -0.9885 741 SPBio_001496 Cc1ccccc1OCC(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K19 compound treatment 0.124 -0.0777 -2.24 0.134 -0.0673 -3.72 -4.2173 -0.9704 1052 SPBio_001497 CC[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c3ccnc4ccc(OC)cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K20 compound treatment 0.195 -0.00672 -0.19 0.198 -0.00331 -0.18 -0.2663 -0.9996 751 SPBio_001498 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K21 compound treatment 0.183 -0.0187 -0.54 0.191 -0.0103 -0.57 -0.7847 -0.9996 1223 SPBio_001499 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K22 compound treatment 0.198 -0.00372 -0.11 0.198 -0.00331 -0.18 -0.2052 -0.9676 1241 SPBio_001500 NC(=N)NS(=O)(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K23 mock treatment 0.183 -0.0187 -0.54 0.186 -0.0153 -0.85 -0.9803 -0.9763 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 K24 mock treatment 0.21 0.00828 0.24 0.21 0.00869 0.48 0.5089 0.9477 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L01 mock treatment 0.223 0.0213 0.61 0.203 0.00169 0.09 0.5 0.8058 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L02 mock treatment 0.193 -0.00872 -0.25 0.191 -0.0103 -0.57 -0.5809 -0.9322 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L03 compound treatment 0.2 -0.00172 -0.05 0.204 0.00269 0.15 0.0704 0.448 3198432 SPBio_001501 CSC(=N)NCCC[C@@H](N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L04 compound treatment 0.185 -0.0167 -0.48 0.194 -0.00731 -0.4 -0.6266 -0.9962 1269 SPBio_001502 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L05 compound treatment 0.176 -0.0257 -0.74 0.165 -0.0363 -2.01 -1.9446 -0.9082 3198433 SPBio_001503 NC(Cc1c[nH]cn1)C(=O)Nc2ccc3ccccc3c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L06 compound treatment 0.187 -0.0147 -0.42 0.192 -0.00931 -0.51 -0.6641 -0.9954 1486 SPBio_001504 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L07 compound treatment 0.204 0.00228 0.07 0.213 0.0117 0.65 0.504 0.775 3176939 SPBio_001505 ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L08 compound treatment 0.186 -0.0157 -0.45 0.193 -0.00831 -0.46 -0.6453 -1.0 1415 SPBio_001506 FC(F)(F)c1cccc(c1)N2CCNCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L09 compound treatment 0.199 -0.00272 -0.08 0.199 -0.00231 -0.13 -0.1456 -0.9726 3198434 SPBio_001507 NCCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L10 compound treatment 0.182 -0.0197 -0.57 0.175 -0.0263 -1.46 -1.4311 -0.9159 419 SPBio_001508 CC1=NN(C(=O)C1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L11 compound treatment 0.198 -0.00372 -0.11 0.2 -0.00131 -0.07 -0.1269 -0.9816 3079214 SPBio_001509 CC(C)CC(NC(=O)CN)C(=O)NC(Cc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L12 compound treatment 0.193 -0.00872 -0.25 0.19 -0.0113 -0.63 -0.62 -0.9197 907188 SPBio_001510 COc1cccc(OC)c1OCCNCC2COc3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L13 compound treatment 0.189 -0.0127 -0.37 0.192 -0.00931 -0.51 -0.6233 -0.9861 3198435 SPBio_001511 N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L14 compound treatment 0.206 0.00428 0.12 0.202 6.94E-4 0.04 0.1144 0.8852 1478 SPBio_001512 Cc1ccc(cc1)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L15 compound treatment 0.154 -0.0477 -1.38 0.16 -0.0413 -2.29 -2.5886 -0.9705 2269 SPBio_001513 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L16 compound treatment 0.198 -0.00372 -0.11 0.199 -0.00231 -0.13 -0.166 -0.9962 445 SPBio_001514 NC(=O)c1cccc(N)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L17 compound treatment 0.209 0.00728 0.21 0.209 0.00769 0.43 0.4494 0.9469 3054972 SPBio_001515 CC(C)C1=CC2=CCC3[C@](C)(CCC[C@]3(C)C2CC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L18 compound treatment 0.184 -0.0177 -0.51 0.194 -0.00731 -0.4 -0.647 -0.9933 1248 SPBio_001516 C[C@@]12CCC3C(CCc4cc(OC(=O)CCC(=O)O)ccc34)C2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L19 compound treatment 0.201 -7.19E-4 -0.02 0.196 -0.00531 -0.29 -0.2223 -0.7551 3079215 SPBio_001517 CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L20 compound treatment 0.2 -0.00172 -0.05 0.213 0.0117 0.65 0.4225 0.6511 2060318 SPBio_001518 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@]12O[C@]2(C)C[C@@H](O)CC1(C)C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L21 compound treatment 0.195 -0.00672 -0.19 0.198 -0.00331 -0.18 -0.2663 -0.9996 740 SPBio_001519 N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L22 compound treatment 0.186 -0.0157 -0.45 0.191 -0.0103 -0.57 -0.7236 -0.9935 1023 SPBio_001520 CN[C@H](CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L23 mock treatment 0.191 -0.0107 -0.31 0.197 -0.00431 -0.24 -0.3869 -0.9918 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 L24 mock treatment 0.213 0.0113 0.33 0.202 6.94E-4 0.04 0.2571 0.7851 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M01 mock treatment 0.2 -0.00172 -0.05 0.211 0.00969 0.54 0.3442 0.6391 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M02 mock treatment 0.198 -0.00372 -0.11 0.203 0.00169 0.09 -0.0095 -0.067 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M03 compound treatment 0.189 -0.0127 -0.37 0.195 -0.00631 -0.35 -0.5059 -0.9997 2069343 SPBio_001521 COc1ccc2[C@H](OC(=O)c2c1OC)[C@H]3N(C)CCc4cc5OCOc5cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M04 compound treatment 0.194 -0.00772 -0.22 0.196 -0.00531 -0.29 -0.3649 -0.9906 1529 SPBio_001522 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M05 compound treatment 0.192 -0.00972 -0.28 0.196 -0.00531 -0.29 -0.4057 -0.9997 949 SPBio_001523 OC(=O)c1cc(O)c2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M06 compound treatment 0.186 -0.0157 -0.45 0.188 -0.0133 -0.74 -0.841 -0.9728 871 SPBio_001524 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M07 compound treatment 0.19 -0.0117 -0.34 0.196 -0.00531 -0.29 -0.4464 -0.9976 362 SPBio_001525 CCN(CC)CC(=O)Nc1c(C)cccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M08 compound treatment 0.197 -0.00472 -0.14 0.196 -0.00531 -0.29 -0.3038 -0.9388 3480067 SPBio_001526 CC(NCCc1ccc(O)cc1)C(O)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M09 compound treatment 0.195 -0.00672 -0.19 0.199 -0.00231 -0.13 -0.2272 -0.9795 988 SPBio_001527 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M10 compound treatment 0.193 -0.00872 -0.25 0.2 -0.00131 -0.07 -0.2288 -0.875 3058009 SPBio_001528 CCN1CCC(CNC(=O)c2cc(ccc2OC)S(=O)(=O)N)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M11 compound treatment 0.182 -0.0197 -0.57 0.195 -0.00631 -0.35 -0.6486 -0.9726 898 SPBio_001529 CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M12 compound treatment 0.2 -0.00172 -0.05 0.203 0.00169 0.09 0.0312 0.2946 1068 SPBio_001530 CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M13 compound treatment 0.192 -0.00972 -0.28 0.192 -0.00931 -0.51 -0.5622 -0.959 993 SPBio_001531 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M14 compound treatment 0.189 -0.0127 -0.37 0.195 -0.00631 -0.35 -0.5059 -0.9997 1180 SPBio_001532 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M15 compound treatment 0.182 -0.0197 -0.57 0.197 -0.00431 -0.24 -0.5704 -0.9255 1073 SPBio_001533 CC(N)C(=O)NC(Cc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M16 compound treatment 0.165 -0.0367 -1.06 0.178 -0.0233 -1.29 -1.6602 -0.9952 998 SPBio_001534 CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M17 compound treatment 0.191 -0.0107 -0.31 0.196 -0.00531 -0.29 -0.4261 -0.9997 1017 SPBio_001535 CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M18 compound treatment 0.197 -0.00472 -0.14 0.202 6.94E-4 0.04 -0.069 -0.4885 1094 SPBio_001536 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M19 compound treatment 0.185 -0.0167 -0.48 0.186 -0.0153 -0.85 -0.9396 -0.9643 1034 SPBio_001537 CC(=O)N[C@@H](CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M20 compound treatment 0.196 -0.00572 -0.16 0.189 -0.0123 -0.68 -0.598 -0.8536 887 SPBio_001538 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M21 compound treatment 0.183 -0.0187 -0.54 0.19 -0.0113 -0.63 -0.8239 -0.9973 1523 SPBio_001539 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M22 compound treatment 0.188 -0.0137 -0.4 0.205 0.00369 0.2 -0.1351 -0.3035 1102 SPBio_001540 CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M23 mock treatment 0.189 -0.0127 -0.37 0.188 -0.0133 -0.74 -0.7798 -0.9482 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 M24 mock treatment 0.185 -0.0167 -0.48 0.202 6.94E-4 0.04 -0.3136 -0.6487 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N01 mock treatment 0.217 0.0153 0.44 0.202 6.94E-4 0.04 0.3386 0.7658 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N02 mock treatment 0.192 -0.00972 -0.28 0.191 -0.0103 -0.57 -0.6013 -0.9464 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N03 compound treatment 0.194 -0.00772 -0.22 0.199 -0.00231 -0.13 -0.2476 -0.9652 3054980 SPBio_001541 Nc1ncnc2n(cnc12)C3C[C@H](O)[C@@H](CO)O3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N04 compound treatment 0.193 -0.00872 -0.25 0.19 -0.0113 -0.63 -0.62 -0.9197 3174610 SPBio_001542 COc1cc(cc(OC)c1OC)C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@@]3(C[C@@]6(O)[C@@H]7CN8C[C@@H](C)CC[C@H]8[C@@](C)(O)[C@@]7(O)[C@@H](O)C[C@@]56O)O[C@@]42O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N05 compound treatment 0.203 0.00128 0.04 0.198 -0.00331 -0.18 -0.1032 -0.5532 2060304 SPBio_001543 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N06 compound treatment 0.208 0.00628 0.18 0.198 -0.00331 -0.18 -0.0013 -0.0052 882 SPBio_001544 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N07 compound treatment 0.195 -0.00672 -0.19 0.203 0.00169 0.09 -0.0707 -0.3285 2060308 SPBio_001545 C/C(=C/C(=O)O)/C=C/C1(O)C(=CC(=O)CC1(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N08 compound treatment 0.224 0.0223 0.64 0.218 0.0167 0.92 1.1072 0.9842 3198436 SPBio_001546 CO[C@H]1CC(O[C@H]/2[C@@H](C)\C=C\C=C\3/CO[C@@H]4\C(=N/O)\C(=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]6(CC[C@H](C)[C@H](O6)C7CCCCC7)C5)[C@@]43O)C)O[C@@H](C)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N09 compound treatment 0.203 0.00128 0.04 0.2 -0.00131 -0.07 -0.025 -0.308 1039 SPBio_001547 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N10 compound treatment 0.199 -0.00272 -0.08 0.195 -0.00631 -0.35 -0.3021 -0.8449 1389 SPBio_001548 CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc4cccnc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N11 compound treatment 0.193 -0.00872 -0.25 0.195 -0.00631 -0.35 -0.4244 -0.987 1583 SPBio_001549 COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N12 compound treatment 0.2 -0.00172 -0.05 0.206 0.00469 0.26 0.1486 0.5621 3174609 SPBio_001550 CC(C)c1c(C(=O)c2ccccc2)c(c(c3ccc(F)cc3)n1CC[C@@H](O)C[C@@H](O)CC(=O)O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N13 compound treatment 0.2 -0.00172 -0.05 0.191 -0.0103 -0.57 -0.4383 -0.7657 1010348 SPBio_001551 OC1=CC(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N14 compound treatment 0.195 -0.00672 -0.19 0.199 -0.00231 -0.13 -0.2272 -0.9795 3172973 SPBio_001552 COC(=O)[C@@]1(O)OC[C@]2(C3[C@H]4OC[C@@]3([C@@H](C[C@@H]2OC(=O)/C(=C/C)/C)OC(=O)C)C(=O)OC)[C@@H]1[C@@](C)([C@@H]4O)C56O[C@@]6(C)[C@H]7C[C@@H]5OC8OC=C[C@]78O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N15 compound treatment 0.198 -0.00372 -0.11 0.195 -0.00631 -0.35 -0.3225 -0.8836 3054057 SPBio_001553 CC(=CCC/C(=C/CCC(C)(O)C=C)/C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N16 compound treatment 0.169 -0.0327 -0.94 0.176 -0.0253 -1.4 -1.6569 -0.9815 1520 SPBio_001554 CC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N17 compound treatment 0.197 -0.00472 -0.14 0.195 -0.00631 -0.35 -0.3429 -0.9156 1002002 SPBio_001555 O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N18 compound treatment 0.172 -0.0297 -0.86 0.174 -0.0273 -1.51 -1.674 -0.9639 1457 SPBio_001556 CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]2CC4C5CCC6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@@]41C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N19 compound treatment 0.194 -0.00772 -0.22 0.203 0.00169 0.09 -0.0911 -0.3772 797 SPBio_001557 CC[C@]1(CC[C@@H](O1)[C@]2(C)CCC3(C[C@H](O)[C@@H](C)[C@H](O3)[C@H](C)[C@@H](OC)[C@H](C)C(=O)O)O2)C4O[C@H](C[C@@H]4C)C5O[C@@](O)(CC)[C@H](C)C[C@@H]5C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N20 compound treatment 0.199 -0.00272 -0.08 0.202 6.94E-4 0.04 -0.0283 -0.3241 1357 SPBio_001558 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N21 compound treatment 0.195 -0.00672 -0.19 0.194 -0.00731 -0.4 -0.4228 -0.9432 1000111 SPBio_001559 OC(=O)CCCCC1SCC2NC(=O)NC12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N22 compound treatment 0.185 -0.0167 -0.48 0.189 -0.0123 -0.68 -0.8222 -0.9857 864 SPBio_001560 Oc1noc2CNCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N23 mock treatment 0.191 -0.0107 -0.31 0.2 -0.00131 -0.07 -0.2696 -0.8496 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 N24 mock treatment 0.199 -0.00272 -0.08 0.202 6.94E-4 0.04 -0.0283 -0.3241 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O01 mock treatment 0.21 0.00828 0.24 0.209 0.00769 0.43 0.4698 0.9626 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O02 mock treatment 0.203 0.00128 0.04 0.21 0.00869 0.48 0.3662 0.7592 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O03 compound treatment 0.193 -0.00872 -0.25 0.198 -0.00331 -0.18 -0.3071 -0.9878 1407 SPBio_001561 NC(COCc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O04 compound treatment 0.2 -0.00172 -0.05 0.202 6.94E-4 0.04 -0.0079 -0.126 1237 SPBio_001562 CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O05 compound treatment 0.19 -0.0117 -0.34 0.194 -0.00731 -0.4 -0.5247 -0.996 1026 SPBio_001563 CC(=O)NC(Cc1ccccc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O06 compound treatment 0.201 -7.19E-4 -0.02 0.205 0.00369 0.2 0.1299 0.6322 821 SPBio_001564 O=C1NS(=O)(=O)c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O07 compound treatment 0.194 -0.00772 -0.22 0.198 -0.00331 -0.18 -0.2867 -0.9953 987 SPBio_001565 CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O08 compound treatment 0.203 0.00128 0.04 0.213 0.0117 0.65 0.4836 0.7463 1122 SPBio_001566 N(=Nc1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O09 compound treatment 0.193 -0.00872 -0.25 0.199 -0.00231 -0.13 -0.2679 -0.9506 874 SPBio_001567 CC(C)CC(NC(=O)CCN)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O10 compound treatment 0.197 -0.00472 -0.14 0.193 -0.00831 -0.46 -0.4212 -0.8787 738 SPBio_001568 CC(=O)Nc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O11 compound treatment 0.213 0.0113 0.33 0.226 0.0247 1.37 1.196 0.8516 2060457 SPBio_001569 COc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O12 compound treatment 0.238 0.0363 1.05 0.256 0.0547 3.03 2.8793 0.8993 684 SPBio_001570 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O13 compound treatment 0.171 -0.0307 -0.89 0.155 -0.0463 -2.56 -2.4378 -0.8993 1006104 SPBio_001571 Cc1cc(=O)oc2cc(O)cc(O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O14 compound treatment 0.159 -0.0427 -1.23 0.178 -0.0233 -1.29 -1.7825 -0.9997 3059431 SPBio_001572 CCC(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O15 compound treatment 0.196 -0.00572 -0.16 0.202 6.94E-4 0.04 -0.0894 -0.5284 2060475 SPBio_001573 COc1cc(OC)c2C(=O)CC(Oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O16 compound treatment 0.216 0.0143 0.41 0.214 0.0127 0.7 0.7877 0.9676 813 SPBio_001574 CC(=O)O[C@H]1CCC2C3CCc4cc(OC(=O)C)ccc4C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O17 compound treatment 0.206 0.00428 0.12 0.184 -0.0173 -0.96 -0.5898 -0.6109 2060277 SPBio_001575 COc1cccc2c(=O)c(OC)c(oc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O18 compound treatment 0.196 -0.00572 -0.16 0.202 6.94E-4 0.04 -0.0894 -0.5284 3177458 SPBio_001576 CC(=O)Oc1ccc2C3CC[C@@]4(C)C(CCC4=O)C3CCc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O19 compound treatment 0.193 -0.00872 -0.25 0.191 -0.0103 -0.57 -0.5809 -0.9322 1554635 SPBio_001577 COc1cc(OC)c2c(=O)cc(oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O20 compound treatment 0.198 -0.00372 -0.11 0.203 0.00169 0.09 -0.0095 -0.067 773 SPBio_001578 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O21 compound treatment 0.189 -0.0127 -0.37 0.196 -0.00531 -0.29 -0.4668 -0.9939 724 SPBio_001579 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O22 compound treatment 0.197 -0.00472 -0.14 0.194 -0.00731 -0.4 -0.382 -0.8957 782 SPBio_001580 CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O23 mock treatment 0.184 -0.0177 -0.51 0.187 -0.0143 -0.79 -0.9208 -0.9775 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 O24 mock treatment 0.221 0.0193 0.56 0.215 0.0137 0.76 0.9287 0.9884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P01 mock treatment 0.247 0.0453 1.31 0.239 0.0377 2.09 2.3976 0.9745 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P02 mock treatment 0.215 0.0133 0.38 0.209 0.00769 0.43 0.5717 0.9986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P03 compound treatment 0.229 0.0273 0.79 0.222 0.0207 1.14 1.3656 0.9832 1255 SPBio_001581 NC(=O)c1ccc(cc1Cl)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P04 compound treatment 0.194 -0.00772 -0.22 0.184 -0.0173 -0.96 -0.8344 -0.8488 1419 SPBio_001582 NCCSSCCN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P05 compound treatment 0.214 0.0123 0.35 0.213 0.0117 0.65 0.7078 0.9597 1263 SPBio_001583 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P06 compound treatment 0.199 -0.00272 -0.08 0.197 -0.00431 -0.24 -0.2239 -0.8926 1524 SPBio_001584 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P07 compound treatment 0.207 0.00528 0.15 0.21 0.00869 0.48 0.4478 0.8875 1424 SPBio_001585 CCCC(=O)Nc1ncnc2n(cnc12)C3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P08 compound treatment 0.186 -0.0157 -0.45 0.195 -0.00631 -0.35 -0.5671 -0.9917 1452 SPBio_001586 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P09 compound treatment 0.203 0.00128 0.04 0.208 0.00669 0.37 0.288 0.7738 1246 SPBio_001587 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P10 compound treatment 0.188 -0.0137 -0.4 0.189 -0.0123 -0.68 -0.7611 -0.9666 1493 SPBio_001588 CCC(=O)O[C@@]1([C@@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P11 compound treatment 0.2 -0.00172 -0.05 0.207 0.00569 0.32 0.1877 0.5887 1299 SPBio_001589 Nc1ccc(cc1)C(=O)NCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P12 compound treatment 0.201 -7.19E-4 -0.02 0.194 -0.00731 -0.4 -0.3005 -0.7424 1526 SPBio_001590 CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P13 compound treatment 0.193 -0.00872 -0.25 0.192 -0.00931 -0.51 -0.5418 -0.9456 1387 SPBio_001591 OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P14 compound treatment 0.186 -0.0157 -0.45 0.179 -0.0223 -1.23 -1.1931 -0.9075 1431 SPBio_001592 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P15 compound treatment 0.214 0.0123 0.35 0.203 0.00169 0.09 0.3166 0.8645 872 SPBio_001593 CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P16 compound treatment 0.202 2.81E-4 0.01 0.197 -0.00431 -0.24 -0.1628 -0.6827 3045655 SPBio_001594 CC(=O)[C@@]1(O)CCC2C3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)C3CC[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P17 compound treatment 0.197 -0.00472 -0.14 0.214 0.0127 0.7 0.4005 0.5598 701 SPBio_001595 Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P18 compound treatment 0.2 -0.00172 -0.05 0.199 -0.00231 -0.13 -0.1253 -0.9151 3172846 SPBio_001596 NC(CO)(CO)CO.OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P19 compound treatment 0.208 0.00628 0.18 0.207 0.00569 0.32 0.3508 0.9654 3174106 SPBio_001597 CN(C)CCCO[C@H]1[C@H](OC2OC(C)(C)O[C@H]12)C(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P20 compound treatment 0.191 -0.0107 -0.31 0.207 0.00569 0.32 0.0043 0.0097 1453 SPBio_001598 CN1CCCN=C1/C=C/c2sccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P21 compound treatment 0.213 0.0113 0.33 0.206 0.00469 0.26 0.4135 0.9938 818 SPBio_001599 CCC1(CC)C(=O)NC=CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P22 compound treatment 0.198 -0.00372 -0.11 0.204 0.00269 0.15 0.0296 0.1612 1461 SPBio_001600 CN1CCCN=C1COC(=O)C(O)(C2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P23 mock treatment 0.217 0.0153 0.44 0.21 0.00869 0.48 0.6516 0.999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2162 P24 mock treatment 0.202 2.81E-4 0.01 0.207 0.00569 0.32 0.2285 0.7251 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A01 mock treatment 0.208 0.00341 0.1 0.24 0.0341 1.89 1.4035 0.7429 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A02 mock treatment 0.23 0.0254 0.73 0.224 0.0181 1.0 1.2259 0.9882 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A03 compound treatment 0.208 0.00341 0.1 0.218 0.0121 0.67 0.5428 0.8022 1026119 SPBio_001921 COc1ccc(C(=O)O)c(O)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A04 compound treatment 0.209 0.00441 0.13 0.207 0.0011 0.06 0.1328 0.9431 1164875 SPBio_001922 Nc1nc2[nH]nnc2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A05 compound treatment 0.179 -0.0256 -0.74 0.202 -0.0039 -0.22 -0.6743 -0.8772 2069278 SPBio_001923 Cc1cc(O)c(C=O)c(O)c1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A06 compound treatment 0.212 0.00741 0.21 0.205 -9.02E-4 -0.05 0.1157 0.5276 923 SPBio_001924 NC(=O)NC1NC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A07 compound treatment 0.204 -5.94E-4 -0.02 0.21 0.0041 0.23 0.1482 0.6519 3080393 SPBio_001925 COc1ccc(cc1)c2c(O)c3c(OC)c4CCC(C)(C)Oc4cc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A08 compound treatment 0.198 -0.00659 -0.19 0.194 -0.0119 -0.66 -0.6 -0.8754 692 SPBio_001926 CC(=O)Nc1nnc(s1)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A09 compound treatment 0.187 -0.0176 -0.51 0.185 -0.0209 -1.16 -1.1763 -0.9315 2069280 SPBio_001927 COc1cc(O)ccc1C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A10 compound treatment 0.199 -0.00559 -0.16 0.211 0.0051 0.28 0.0855 0.263 1714 SPBio_001928 CN(C)C(=N)NC(=N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A11 compound treatment 0.195 -0.00959 -0.28 0.198 -0.0079 -0.44 -0.5047 -0.9756 2060335 SPBio_001929 Oc1ccc2C3Oc4cc5OCOc5cc4C3COc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A12 compound treatment 0.185 -0.0196 -0.56 0.188 -0.0179 -0.99 -1.0997 -0.9645 3221455 SPBio_001930 COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]4(C)CCc5cc(OC)c(OC)cc5C4Cc6ccc(OC)c(OC)c6)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A13 compound treatment 0.197 -0.00759 -0.22 0.203 -0.0029 -0.16 -0.2683 -0.9884 3198542 SPBio_001931 COc1ccc(cc1)c2cc(=O)c3c(OC)cc(OC)c(c4cc(ccc4OC)c5cc(=O)c6c(OC)cc(OC)cc6o5)c3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A14 compound treatment 0.184 -0.0206 -0.59 0.198 -0.0079 -0.44 -0.7289 -0.9887 3064163 SPBio_001932 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A15 compound treatment 0.201 -0.00359 -0.1 0.201 -0.0049 -0.27 -0.265 -0.9129 3080394 SPBio_001933 COc1cc(OC)c2c(=O)c(c(C)oc2c1OC)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A16 compound treatment 0.19 -0.0146 -0.42 0.197 -0.0089 -0.49 -0.6457 -0.9969 1000042 SPBio_001934 NC(=N)NC(=O)c1nc(Cl)c(N)nc1N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A17 compound treatment 0.212 0.00741 0.21 0.2 -0.0059 -0.33 -0.08 -0.2049 2060054 SPBio_001935 CC(=O)OC(OC(=O)C)c1c(OC(=O)C)cc(C)c2C(=O)Oc3c(C)c(OC(=O)C)c4C(=O)OC(OC(=O)C)c4c3Oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A18 compound treatment 0.193 -0.0116 -0.33 0.202 -0.0039 -0.22 -0.3889 -0.9776 807 SPBio_001936 CCCc1ncc(C[n+]2ccccc2C)c(N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A19 compound treatment 0.219 0.0144 0.42 0.226 0.0201 1.11 1.0799 0.9098 3173626 SPBio_001937 CC(C)C(C)/C=C/C(C)C1CCC2C3=CC=C4C(C)(C)C(CCC4(C)C3CCC12C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A20 compound treatment 0.214 0.00941 0.27 0.217 0.0111 0.61 0.6259 0.9325 931 SPBio_001938 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A21 compound treatment 0.226 0.0214 0.62 0.212 0.0061 0.34 0.6749 0.9597 1082584 SPBio_001939 COc1cc2OCc3oc4c5CC(Oc5ccc4c(=O)c3-c2cc1OC)C(=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A22 compound treatment 0.206 0.00141 0.04 0.228 0.0221 1.22 0.8932 0.7301 3068956 SPBio_001940 NC(=NS(=O)(=O)c1ccc(N)cc1)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A23 mock treatment 0.229 0.0244 0.7 0.214 0.0081 0.45 0.8143 0.9763 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 A24 mock treatment 0.243 0.0384 1.11 0.275 0.0691 3.82 3.4861 0.8759 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B01 mock treatment 0.222 0.0174 0.5 0.234 0.0281 1.55 1.4541 0.8901 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B02 mock treatment 0.207 0.00241 0.07 0.21 0.0041 0.23 0.2094 0.883 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B03 compound treatment 0.207 0.00241 0.07 0.2 -0.0059 -0.33 -0.1819 -0.5448 683 SPBio_001941 Cc1ncc([N+](=O)[O-])n1CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B04 compound treatment 0.201 -0.00359 -0.1 0.204 -0.0019 -0.11 -0.1476 -1.0 735 SPBio_001942 NNC(=O)c1ccncc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B05 compound treatment 0.202 -0.00259 -0.07 0.21 0.0041 0.23 0.1075 0.4502 1449 SPBio_001943 CN1[C@@H](CCC1=O)c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B06 compound treatment 0.204 -5.94E-4 -0.02 0.203 -0.0029 -0.16 -0.1256 -0.7781 1008060 SPBio_001944 C1CCc2nnnn2CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B07 compound treatment 0.196 -0.00859 -0.25 0.2 -0.0059 -0.33 -0.406 -0.9907 1402 SPBio_001945 CC[N+](C)(C)c1cccc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B08 compound treatment 0.189 -0.0156 -0.45 0.202 -0.0039 -0.22 -0.4705 -0.9435 1480 SPBio_001946 Clc1ccc2oc(=O)[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B09 compound treatment 0.203 -0.00159 -0.05 0.2 -0.0059 -0.33 -0.2634 -0.7987 1029858 SPBio_001947 NC(=N)NC(=N)N1CCOCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B10 compound treatment 0.206 0.00141 0.04 0.197 -0.0089 -0.49 -0.3196 -0.6467 1054660 SPBio_001948 Cc1ncc([N+](=O)[O-])n1CC(O)CCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B11 compound treatment 0.208 0.00341 0.1 0.205 -9.02E-4 -0.05 0.0341 0.3101 678 SPBio_001949 NCC(CC(=O)O)c1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B12 compound treatment 0.197 -0.00759 -0.22 0.198 -0.0079 -0.44 -0.4639 -0.9488 869 SPBio_001950 CCC1(C)CC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B13 compound treatment 0.203 -0.00159 -0.05 0.214 0.0081 0.45 0.2844 0.6313 839 SPBio_001951 Nc1nc2n(COCCO)cnc2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B14 compound treatment 0.197 -0.00759 -0.22 0.203 -0.0029 -0.16 -0.2683 -0.9884 997 SPBio_001952 NCc1ccc(cc1)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B15 compound treatment 0.193 -0.0116 -0.33 0.191 -0.0149 -0.82 -0.8193 -0.9209 35 SPBio_001953 CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B16 compound treatment 0.206 0.00141 0.04 0.21 0.0041 0.23 0.189 0.8205 399 SPBio_001954 Nc1nc2ccc(OC(F)(F)F)cc2s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B17 compound treatment 0.194 -0.0106 -0.31 0.202 -0.0039 -0.22 -0.3686 -0.9856 1090166 SPBio_001955 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B18 compound treatment 0.195 -0.00959 -0.28 0.208 0.0021 0.12 -0.1134 -0.3782 3173466 SPBio_001956 [O-][N+](=O)c1ccc(/C=N/N2CC(=O)NC2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B19 compound treatment 0.234 0.0294 0.85 0.224 0.0181 1.0 1.3074 0.9966 3188940 SPBio_001957 C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B20 compound treatment 0.203 -0.00159 -0.05 0.199 -0.0069 -0.38 -0.3025 -0.7865 776 SPBio_001958 NNc1nncc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B21 compound treatment 0.204 -5.94E-4 -0.02 0.201 -0.0049 -0.27 -0.2039 -0.7502 1428 SPBio_001959 CC(C)NCC(O)COc1cccc2[nH]ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B22 compound treatment 0.198 -0.00659 -0.19 0.193 -0.0129 -0.71 -0.6391 -0.8652 3273 SPBio_001960 NNCCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B23 mock treatment 0.201 -0.00359 -0.1 0.218 0.0121 0.67 0.4001 0.5907 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 B24 mock treatment 0.214 0.00941 0.27 0.24 0.0341 1.89 1.5258 0.8005 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C01 mock treatment 0.191 -0.0136 -0.39 0.198 -0.0079 -0.44 -0.5862 -0.9985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C02 mock treatment 0.192 -0.0126 -0.36 0.196 -0.0099 -0.55 -0.6441 -0.98 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C03 compound treatment 0.171 -0.0336 -0.97 0.173 -0.0329 -1.82 -1.9719 -0.9563 2069342 SPBio_001961 COC1=CC(=O)C(=CC1=O)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C04 compound treatment 0.185 -0.0196 -0.56 0.198 -0.0079 -0.44 -0.7085 -0.992 2898 SPBio_001962 Cc1cc2CCCS(=O)(=O)c2cc1S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C05 compound treatment 0.187 -0.0176 -0.51 0.182 -0.0239 -1.32 -1.2937 -0.9134 2060428 SPBio_001963 CCOC(=O)C(=O)C1(Oc2cc(OC)cc(OC)c2C(=O)C1c3ccccc3)C(=O)OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C06 compound treatment 0.186 -0.0186 -0.54 0.186 -0.0199 -1.1 -1.1576 -0.9452 3188932 SPBio_001964 CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C07 compound treatment 0.185 -0.0196 -0.56 0.181 -0.0249 -1.38 -1.3736 -0.9225 966 SPBio_001965 OC[C@@H]1OC(=O)[C@@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C08 compound treatment 0.192 -0.0126 -0.36 0.186 -0.0199 -1.1 -1.0353 -0.8929 1131 SPBio_001966 NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C09 compound treatment 0.197 -0.00759 -0.22 0.193 -0.0129 -0.71 -0.6595 -0.8833 1000247 SPBio_001967 CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5[C@H]1C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C10 compound treatment 0.183 -0.0216 -0.62 0.187 -0.0189 -1.05 -1.1796 -0.9693 878 SPBio_001968 CC(=O)NS(=O)(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C11 compound treatment 0.186 -0.0186 -0.54 0.184 -0.0219 -1.21 -1.2358 -0.9327 1319 SPBio_001969 NCCCCN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C12 compound treatment 0.195 -0.00959 -0.28 0.184 -0.0219 -1.21 -1.0524 -0.8467 1507 SPBio_001970 CC(N)CCCC(C)(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C13 compound treatment 0.185 -0.0196 -0.56 0.185 -0.0209 -1.16 -1.2171 -0.9457 3173726 SPBio_001971 NNC(=O)c1ccncc1.Nc1ccc(C(=O)O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C14 compound treatment 0.189 -0.0156 -0.45 0.18 -0.0259 -1.43 -1.3312 -0.8863 1175 SPBio_001972 Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C15 compound treatment 0.197 -0.00759 -0.22 0.191 -0.0149 -0.82 -0.7378 -0.8649 914 SPBio_001973 OC[C@H]1O[C@@H](OC2c3cccc(O)c3C(=O)c4c(O)cc(CO)cc24)[C@H](O)[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C16 compound treatment 0.184 -0.0206 -0.59 0.181 -0.0249 -1.38 -1.394 -0.9292 1079 SPBio_001974 N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C17 compound treatment 0.182 -0.0226 -0.65 0.184 -0.0219 -1.21 -1.3174 -0.9576 768 SPBio_001975 C[N+](C)(C)CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C18 compound treatment 0.185 -0.0196 -0.56 0.186 -0.0199 -1.1 -1.178 -0.9519 3068957 SPBio_001976 OC[C@H]1O[C@H](CC1O)n2cc(I)c(=O)[nH]c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C19 compound treatment 0.19 -0.0146 -0.42 0.184 -0.0219 -1.21 -1.1543 -0.8999 3055573 SPBio_001977 OC[C@H]1OC([C@H](O)[C@@H]1O)n2cnc3c(=O)[nH]cnc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C20 compound treatment 0.185 -0.0196 -0.56 0.188 -0.0179 -0.99 -1.0997 -0.9645 3068958 SPBio_001978 CC(C)(CS)C(=O)N1CCC[C@@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C21 compound treatment 0.183 -0.0216 -0.62 0.182 -0.0239 -1.32 -1.3752 -0.9409 1193 SPBio_001979 CCOc1ccc(NC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C22 compound treatment 0.187 -0.0176 -0.51 0.19 -0.0159 -0.88 -0.9807 -0.9657 82 SPBio_001980 Nc1cc(nc(N)[n+]1[O-])N2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C23 mock treatment 0.182 -0.0226 -0.65 0.188 -0.0179 -0.99 -1.1609 -0.9793 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 C24 mock treatment 0.204 -5.94E-4 -0.02 0.207 0.0011 0.06 0.0309 0.489 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D01 mock treatment 0.212 0.00741 0.21 0.208 0.0021 0.12 0.233 0.959 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D02 mock treatment 0.197 -0.00759 -0.22 0.194 -0.0119 -0.66 -0.6204 -0.894 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D03 compound treatment 0.189 -0.0156 -0.45 0.191 -0.0149 -0.82 -0.9008 -0.9593 715 SPBio_001981 COc1c2ccoc2c(OC)c3oc(C)cc(=O)c13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D04 compound treatment 0.191 -0.0136 -0.39 0.193 -0.0129 -0.71 -0.7818 -0.9601 1262 SPBio_001982 NC[C@H]1CC[C@@H](CC1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D05 compound treatment 0.199 -0.00559 -0.16 0.192 -0.0139 -0.77 -0.6579 -0.8371 1002029 SPBio_001983 CN(C)C/C=C(/c1ccc(Br)cc1)\c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D06 compound treatment 0.187 -0.0176 -0.51 0.196 -0.0099 -0.55 -0.746 -0.9993 718 SPBio_001984 Cn1c(=O)n(C)c2ncn(CCO)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D07 compound treatment 0.201 -0.00359 -0.1 0.206 9.84E-5 0.01 -0.0694 -0.669 1451360 SPBio_001985 OC(C1CCNCC1)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D08 compound treatment 0.191 -0.0136 -0.39 0.191 -0.0149 -0.82 -0.8601 -0.9422 3069074 SPBio_001986 N[C@@H]1C[C@H]1c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D09 compound treatment 0.196 -0.00859 -0.25 0.201 -0.0049 -0.27 -0.3669 -0.999 1921128 SPBio_001987 Cn1cnc([N+](=O)[O-])c1Sc2ncnc3nc[nH]c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D10 compound treatment 0.201 -0.00359 -0.1 0.195 -0.0109 -0.6 -0.4998 -0.8166 3256 SPBio_001988 CCN(CCCc1ccccc1)CCCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D11 compound treatment 0.21 0.00541 0.16 0.215 0.0091 0.5 0.4661 0.8846 3069004 SPBio_001989 C[C@@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D12 compound treatment 0.199 -0.00559 -0.16 0.193 -0.0129 -0.71 -0.6188 -0.8455 3069075 SPBio_001990 OC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D13 compound treatment 0.199 -0.00559 -0.16 0.208 0.0021 0.12 -0.0319 -0.1606 3060090 SPBio_001991 NC(=N)N/N=C/c1c(Cl)cccc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D14 compound treatment 0.195 -0.00959 -0.28 0.181 -0.0249 -1.38 -1.1698 -0.8324 780 SPBio_001992 CC(C)NNC(=O)c1ccncc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D15 compound treatment 0.198 -0.00659 -0.19 0.198 -0.0079 -0.44 -0.4435 -0.9304 2038 SPBio_001993 CCN(CC)C(=S)SSC(=S)N(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D16 compound treatment 0.19 -0.0146 -0.42 0.191 -0.0149 -0.82 -0.8804 -0.9512 1256 SPBio_001994 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D17 compound treatment 0.192 -0.0126 -0.36 0.188 -0.0179 -0.99 -0.9571 -0.9072 2060486 SPBio_001995 CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D18 compound treatment 0.189 -0.0156 -0.45 0.188 -0.0179 -0.99 -1.0182 -0.9361 741 SPBio_001996 Cc1ccccc1OCC(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D19 compound treatment 0.199 -0.00559 -0.16 0.198 -0.0079 -0.44 -0.4231 -0.9081 1434 SPBio_001997 CN1CCN2C(C1)c3ccccc3Cc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D20 compound treatment 0.193 -0.0116 -0.33 0.196 -0.0099 -0.55 -0.6237 -0.9719 1018627 SPBio_001998 NC(=N)NC(=N)NCCc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D21 compound treatment 0.187 -0.0176 -0.51 0.201 -0.0049 -0.27 -0.5503 -0.957 440 SPBio_001999 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3cccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D22 compound treatment 0.194 -0.0106 -0.31 0.194 -0.0119 -0.66 -0.6815 -0.939 1086 SPBio_002000 CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D23 mock treatment 0.193 -0.0116 -0.33 0.19 -0.0159 -0.88 -0.8584 -0.9121 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 D24 mock treatment 0.194 -0.0106 -0.31 0.195 -0.0109 -0.6 -0.6424 -0.9502 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E01 mock treatment 0.204 -5.94E-4 -0.02 0.23 0.0241 1.33 0.9307 0.698 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E02 mock treatment 0.196 -0.00859 -0.25 0.204 -0.0019 -0.11 -0.2495 -0.9273 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E03 compound treatment 0.183 -0.0216 -0.62 0.189 -0.0169 -0.94 -1.1014 -0.9804 939 SPBio_002001 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E04 compound treatment 0.196 -0.00859 -0.25 0.202 -0.0039 -0.22 -0.3278 -0.9977 944 SPBio_002002 Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E05 compound treatment 0.197 -0.00759 -0.22 0.189 -0.0169 -0.94 -0.816 -0.8496 1668673 SPBio_002003 Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E06 compound treatment 0.199 -0.00559 -0.16 0.203 -0.0029 -0.16 -0.2275 -1.0 3060 SPBio_002004 CC(C)(CO)[C@@H](O)C(=O)NCCCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E07 compound treatment 0.2 -0.00459 -0.13 0.21 0.0041 0.23 0.0667 0.2541 944 SPBio_002005 Nc1ccc(cc1)S(=O)(=O)Nc2ccnn2c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E08 compound treatment 0.199 -0.00559 -0.16 0.217 0.0111 0.61 0.3202 0.5044 1159 SPBio_002006 Nc1ccc(cc1)S(=O)(=O)Nc2ncccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E09 compound treatment 0.201 -0.00359 -0.1 0.204 -0.0019 -0.11 -0.1476 -1.0 2060488 SPBio_002007 CC(=CCC[C@@](C)(O)C=C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E10 compound treatment 0.201 -0.00359 -0.1 0.2 -0.0059 -0.33 -0.3041 -0.8878 3188934 SPBio_002008 C[C@@]12CC[C@H]3[C@@H](CCC4=C3CCC(=O)C4)[C@@H]2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E11 compound treatment 0.197 -0.00759 -0.22 0.194 -0.0119 -0.66 -0.6204 -0.894 3198543 SPBio_002009 [Na+].Oc1ccccc1C(=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E12 compound treatment 0.198 -0.00659 -0.19 0.196 -0.0099 -0.55 -0.5218 -0.8998 1433 SPBio_002010 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E13 compound treatment 0.201 -0.00359 -0.1 0.198 -0.0079 -0.44 -0.3824 -0.8511 1603 SPBio_002011 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E14 compound treatment 0.193 -0.0116 -0.33 0.195 -0.0109 -0.6 -0.6628 -0.9612 3068961 SPBio_002012 CN/C(=N/C#N)/NCCSCC1N=CN=C1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E15 compound treatment 0.199 -0.00559 -0.16 0.195 -0.0109 -0.6 -0.5405 -0.8657 870 SPBio_002013 OC(=O)/C(=C/c1ccc(O)cc1)/C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E16 compound treatment 0.198 -0.00659 -0.19 0.195 -0.0109 -0.6 -0.5609 -0.8869 1432 SPBio_002014 CN(C)CCOC(C)(c1ccccc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E17 compound treatment 0.184 -0.0206 -0.59 0.18 -0.0259 -1.43 -1.4331 -0.9239 3055218 SPBio_002015 OCC(O)[C@H]1OC(=O)C(=C1O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E18 compound treatment 0.2 -0.00459 -0.13 0.192 -0.0139 -0.77 -0.6375 -0.8168 1000260 SPBio_002016 CC[C@H](CO)NCCN[C@H](CC)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E19 compound treatment 0.196 -0.00859 -0.25 0.195 -0.0109 -0.6 -0.6017 -0.9227 3198544 SPBio_002017 CC([C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E20 compound treatment 0.2 -0.00459 -0.13 0.203 -0.0029 -0.16 -0.2071 -0.9954 1108 SPBio_002018 Cc1cc(=O)n(c2ccccc2)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E21 compound treatment 0.248 0.0434 1.25 0.24 0.0341 1.89 2.2187 0.9801 3471107 SPBio_002019 NC(=O)c1cc[n+](CC2=C(N3C(SC2)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E22 compound treatment 0.192 -0.0126 -0.36 0.185 -0.0209 -1.16 -1.0744 -0.8864 1079457 SPBio_002020 Cc1c(O)c(=O)n(c2ccccc2)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E23 mock treatment 0.199 -0.00559 -0.16 0.189 -0.0169 -0.94 -0.7753 -0.817 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 E24 mock treatment 0.202 -0.00259 -0.07 0.208 0.0021 0.12 0.0292 0.2117 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F01 mock treatment 0.218 0.0134 0.39 0.204 -0.0019 -0.11 0.1988 0.4965 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F02 mock treatment 0.197 -0.00759 -0.22 0.2 -0.0059 -0.33 -0.3857 -0.9811 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F03 compound treatment 0.184 -0.0206 -0.59 0.187 -0.0189 -1.05 -1.1592 -0.964 899 SPBio_002021 CN1CCc2cccc-3c2[C@H]1Cc4ccc(O)c(O)c43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F04 compound treatment 0.193 -0.0116 -0.33 0.196 -0.0099 -0.55 -0.6237 -0.9719 1081 SPBio_002022 Cc1c(N)c(=O)n(c2ccccc2)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F05 compound treatment 0.2 -0.00459 -0.13 0.214 0.0081 0.45 0.2232 0.4777 885 SPBio_002023 Clc1ccc2Oc3ccccc3N=C(N4CCNCC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F06 compound treatment 0.205 4.06E-4 0.01 0.197 -0.0089 -0.49 -0.34 -0.6901 1274 SPBio_002024 C1CN2C[C@@H](N=C2S1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F07 compound treatment 0.198 -0.00659 -0.19 0.204 -0.0019 -0.11 -0.2088 -0.9611 3326 SPBio_002025 CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F08 compound treatment 0.197 -0.00759 -0.22 0.197 -0.0089 -0.49 -0.503 -0.9333 719 SPBio_002026 CN(CC#C)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F09 compound treatment 0.202 -0.00259 -0.07 0.198 -0.0079 -0.44 -0.362 -0.8162 3177110 SPBio_002027 NC(=Nc1nc(CSCC/C(=N/S(=O)(=O)N)/N)cs1)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F10 compound treatment 0.198 -0.00659 -0.19 0.194 -0.0119 -0.66 -0.6 -0.8754 1062 SPBio_002028 COc1ccccc1OCC(O)COC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F11 compound treatment 0.197 -0.00759 -0.22 0.205 -9.02E-4 -0.05 -0.19 -0.8466 3189048 SPBio_002029 C[C@@]12CC[C@H]3[C@@H](CCC4=Cc5oncc5C[C@]34C)[C@@H]2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F12 compound treatment 0.194 -0.0106 -0.31 0.194 -0.0119 -0.66 -0.6815 -0.939 3189063 SPBio_002030 C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(N)n2)C(=O)N1S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F13 compound treatment 0.204 -5.94E-4 -0.02 0.282 0.0761 4.21 2.9652 0.7042 3169 SPBio_002031 CCN(CC)C(=O)N[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F14 compound treatment 0.2 -0.00459 -0.13 0.191 -0.0149 -0.82 -0.6766 -0.8103 1337 SPBio_002032 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F15 compound treatment 0.193 -0.0116 -0.33 0.195 -0.0109 -0.6 -0.6628 -0.9612 3189049 SPBio_002033 C[N+]1([O-])[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F16 compound treatment 0.195 -0.00959 -0.28 0.193 -0.0129 -0.71 -0.7003 -0.9148 724 SPBio_002034 CCn1cc(C(=O)O)c(=O)c2ccc(C)nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F17 compound treatment 0.202 -0.00259 -0.07 0.196 -0.0099 -0.55 -0.4403 -0.7962 1386 SPBio_002035 CN1CC(c2ccccc2)c3cccc(N)c3C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F18 compound treatment 0.195 -0.00959 -0.28 0.194 -0.0119 -0.66 -0.6612 -0.9257 3045683 SPBio_002036 C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F19 compound treatment 0.196 -0.00859 -0.25 0.204 -0.0019 -0.11 -0.2495 -0.9273 907387 SPBio_002037 C[C@@]1(N[C@@H]2Cc3ccccc31)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F20 compound treatment 0.203 -0.00159 -0.05 0.201 -0.0049 -0.27 -0.2243 -0.8153 1428839 SPBio_002038 C(Nc1ncnc2[nH]cnc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F21 compound treatment 0.179 -0.0256 -0.74 0.187 -0.0189 -1.05 -1.2611 -0.9854 3069006 SPBio_002039 CC(=O)CC(c1ccc(cc1)[N+](=O)[O-])c2c(O)c3ccccc3oc2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F22 compound treatment 0.192 -0.0126 -0.36 0.202 -0.0039 -0.22 -0.4093 -0.9692 198 SPBio_002040 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F23 mock treatment 0.2 -0.00459 -0.13 0.199 -0.0069 -0.38 -0.3636 -0.8997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 F24 mock treatment 0.201 -0.00359 -0.1 0.217 0.0111 0.61 0.361 0.5796 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G01 mock treatment 0.208 0.00341 0.1 0.206 9.84E-5 0.01 0.0733 0.7452 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G02 mock treatment 0.199 -0.00559 -0.16 0.196 -0.0099 -0.55 -0.5014 -0.878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G03 compound treatment 0.194 -0.0106 -0.31 0.188 -0.0179 -0.99 -0.9163 -0.884 3058484 SPBio_002041 CC(CCC(=O)O)[C@H]1CCC2C3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G04 compound treatment 0.193 -0.0116 -0.33 0.202 -0.0039 -0.22 -0.3889 -0.9776 3188935 SPBio_002042 OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc(cc1)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G05 compound treatment 0.188 -0.0166 -0.48 0.194 -0.0119 -0.66 -0.8038 -0.9877 2069269 SPBio_002043 COC(=O)CCC(C)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C[C@H](O)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G06 compound treatment 0.195 -0.00959 -0.28 0.187 -0.0189 -1.05 -0.935 -0.8644 2702 SPBio_002044 COc1cc(C)nn1c2nc(C)cc(OC)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G07 compound treatment 0.195 -0.00959 -0.28 0.194 -0.0119 -0.66 -0.6612 -0.9257 3059164 SPBio_002045 CC(C)CCCC(C)C1CCC2C3CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G08 compound treatment 0.189 -0.0156 -0.45 0.203 -0.0029 -0.16 -0.4313 -0.9038 697 SPBio_002046 Cn1c(=O)n(C)c2ncn(CC(O)CO)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G09 compound treatment 0.181 -0.0236 -0.68 0.164 -0.0419 -2.32 -2.1202 -0.8775 2060111 SPBio_002047 COc1cc(O)c(cc1O)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G10 compound treatment 0.193 -0.0116 -0.33 0.192 -0.0139 -0.77 -0.7802 -0.9303 1061 SPBio_002048 Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G11 compound treatment 0.198 -0.00659 -0.19 0.192 -0.0139 -0.77 -0.6783 -0.8561 2069324 SPBio_002049 COc1cc(/C=C/C(=O)O)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G12 compound treatment 0.192 -0.0126 -0.36 0.191 -0.0149 -0.82 -0.8397 -0.9321 1186 SPBio_002050 Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G13 compound treatment 0.2 -0.00459 -0.13 0.194 -0.0119 -0.66 -0.5593 -0.8326 1029168 SPBio_002051 CC(=O)c1ccc[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G14 compound treatment 0.21 0.00541 0.16 0.205 -9.02E-4 -0.05 0.0749 0.4578 3188936 SPBio_002052 COC1CC(O[C@@H]2[C@H](C)[C@H](OC3OC(C)CC(C3OC(=O)C)N(C)C)[C@H](C)CC4(CO4)C(=O)[C@@H](C)C(OC(=O)C)[C@H](C)[C@H](C)OC(=O)[C@@H]2C)OC(C)C1OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G15 compound treatment 0.197 -0.00759 -0.22 0.188 -0.0179 -0.99 -0.8551 -0.843 2060336 SPBio_002053 CCOc1cccc(c1)C(=O)c2ccc(O)c(O)c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G16 compound treatment 0.197 -0.00759 -0.22 0.197 -0.0089 -0.49 -0.503 -0.9333 1259 SPBio_002054 CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G17 compound treatment 0.2 -0.00459 -0.13 0.188 -0.0179 -0.99 -0.794 -0.7946 2060244 SPBio_002055 COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G18 compound treatment 0.196 -0.00859 -0.25 0.196 -0.0099 -0.55 -0.5625 -0.9356 1270 SPBio_002056 C[N+](C)(C)CCCCCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G19 compound treatment 0.194 -0.0106 -0.31 0.195 -0.0109 -0.6 -0.6424 -0.9502 2060081 SPBio_002057 CC(=CCc1c(O)cc(C)oc1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G20 compound treatment 0.203 -0.00159 -0.05 0.204 -0.0019 -0.11 -0.1069 -0.931 1518 SPBio_002058 OC(=O)c1cc(ccc1O)c2ccc(F)cc2F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G21 compound treatment 0.193 -0.0116 -0.33 0.193 -0.0129 -0.71 -0.7411 -0.9402 1091 SPBio_002059 CCc1cn(C2OCC(O)C2CO)c(=O)nc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G22 compound treatment 0.168 -0.0366 -1.05 0.171 -0.0349 -1.93 -2.1113 -0.9595 1313 SPBio_002060 Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G23 mock treatment 0.189 -0.0156 -0.45 0.187 -0.0189 -1.05 -1.0573 -0.9288 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 G24 mock treatment 0.198 -0.00659 -0.19 0.208 0.0021 0.12 -0.0523 -0.2348 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H01 mock treatment 0.204 -5.94E-4 -0.02 0.206 9.84E-5 0.01 -0.0083 -0.4596 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H02 mock treatment 0.19 -0.0146 -0.42 0.188 -0.0179 -0.99 -0.9978 -0.9272 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H03 compound treatment 0.191 -0.0136 -0.39 0.196 -0.0099 -0.55 -0.6644 -0.9865 929 SPBio_002061 Oc1ccc2C[C@H]3N(CC=C)CC[C@]4([C@H]5Oc1c24)[C@@]3(O)CCC5=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H04 compound treatment 0.186 -0.0186 -0.54 0.189 -0.0169 -0.94 -1.0402 -0.9651 1535 SPBio_002062 COc1ccc(OC)c(c1)C(O)CNC(=O)CN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H05 compound treatment 0.182 -0.0226 -0.65 0.19 -0.0159 -0.88 -1.0826 -0.989 918 SPBio_002063 CC1Nc2cc(Cl)c(cc2C(=O)N1c3ccccc3C)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H06 compound treatment 0.187 -0.0176 -0.51 0.188 -0.0179 -0.99 -1.059 -0.9517 370 SPBio_002064 O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H07 compound treatment 0.191 -0.0136 -0.39 0.19 -0.0159 -0.88 -0.8992 -0.9336 757 SPBio_002065 OC(=O)c1cn(C2CC2)c3cc(N4CCNCC4)c(F)cc3c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H08 compound treatment 0.182 -0.0226 -0.65 0.188 -0.0179 -0.99 -1.1609 -0.9793 1266 SPBio_002066 CCn1cc(C(=O)O)c(=O)c2cc3OCOc3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H09 compound treatment 0.194 -0.0106 -0.31 0.198 -0.0079 -0.44 -0.5251 -0.9846 1092 SPBio_002067 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H10 compound treatment 0.193 -0.0116 -0.33 0.195 -0.0109 -0.6 -0.6628 -0.9612 1298 SPBio_002068 CS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H11 compound treatment 0.187 -0.0176 -0.51 0.19 -0.0159 -0.88 -0.9807 -0.9657 1261 SPBio_002069 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H12 compound treatment 0.181 -0.0236 -0.68 0.188 -0.0179 -0.99 -1.1812 -0.9832 1482 SPBio_002070 CN1CCc2cc3OCOc3cc2C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H13 compound treatment 0.188 -0.0166 -0.48 0.197 -0.0089 -0.49 -0.6865 -0.9999 3189051 SPBio_002071 Oc1ccc2C[C@H]3N(CC4CC4)CC[C@]5([C@H]6Oc1c25)[C@@]3(O)CCC6=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H14 compound treatment 0.19 -0.0146 -0.42 0.195 -0.0109 -0.6 -0.7239 -0.9845 1331 SPBio_002072 CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H15 compound treatment 0.193 -0.0116 -0.33 0.195 -0.0109 -0.6 -0.6628 -0.9612 1207 SPBio_002073 CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H16 compound treatment 0.191 -0.0136 -0.39 0.186 -0.0199 -1.1 -1.0557 -0.9032 3189174 SPBio_002074 C[C@H](N)[C@H](O)c1cccc(O)c1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H17 compound treatment 0.196 -0.00859 -0.25 0.194 -0.0119 -0.66 -0.6408 -0.9108 1027 SPBio_002075 O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CCC6)c54 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H18 compound treatment 0.189 -0.0156 -0.45 0.184 -0.0219 -1.21 -1.1747 -0.9089 1523 SPBio_002076 CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H19 compound treatment 0.199 -0.00559 -0.16 0.207 0.0011 0.06 -0.071 -0.4123 2241 SPBio_002077 COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H20 compound treatment 0.191 -0.0136 -0.39 0.197 -0.0089 -0.49 -0.6253 -0.9936 1436 SPBio_002078 CCCNC(C)C(=O)Nc1ccccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H21 compound treatment 0.192 -0.0126 -0.36 0.198 -0.0079 -0.44 -0.5658 -0.9957 1002008 SPBio_002079 C[C@@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C[C@@H](O)[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H22 compound treatment 0.178 -0.0266 -0.77 0.182 -0.0239 -1.32 -1.4771 -0.9664 383 SPBio_002080 CC[C@@]1(O)C(=O)OCc2c1cc3-c4nc5ccccc5cc4Cn3c2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H23 mock treatment 0.199 -0.00559 -0.16 0.191 -0.0149 -0.82 -0.697 -0.8297 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 H24 mock treatment 0.198 -0.00659 -0.19 0.213 0.0071 0.39 0.1433 0.3285 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I01 mock treatment 0.211 0.00641 0.18 0.206 9.84E-5 0.01 0.1344 0.7276 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I02 mock treatment 0.197 -0.00759 -0.22 0.2 -0.0059 -0.33 -0.3857 -0.9811 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I03 compound treatment 0.194 -0.0106 -0.31 0.198 -0.0079 -0.44 -0.5251 -0.9846 3080395 SPBio_002081 CC(C)CCCC(C)C1CCC2C3CC[C@H]4CCCC[C@]4(C)C3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I04 compound treatment 0.198 -0.00659 -0.19 0.195 -0.0109 -0.6 -0.5609 -0.8869 779 SPBio_002082 CCN(CC)CCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I05 compound treatment 0.173 -0.0316 -0.91 0.164 -0.0419 -2.32 -2.2833 -0.9167 3526 SPBio_002083 Oc1ccc2ccc(=O)oc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I06 compound treatment 0.208 0.00341 0.1 0.193 -0.0129 -0.71 -0.4353 -0.6042 2847 SPBio_002084 CC(C)c1cc(OC(=O)C)c(C)cc1OCCN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I07 compound treatment 0.183 -0.0216 -0.62 0.174 -0.0319 -1.77 -1.6882 -0.902 3198545 SPBio_002085 Oc1ccc(/C=C/C=O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I08 compound treatment 0.195 -0.00959 -0.28 0.201 -0.0049 -0.27 -0.3873 -1.0 3068964 SPBio_002086 NCCc1cc[nH]n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I09 compound treatment 0.191 -0.0136 -0.39 0.201 -0.0049 -0.27 -0.4688 -0.9839 1008535 SPBio_002087 COc1cccc(C=O)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I10 compound treatment 0.197 -0.00759 -0.22 0.194 -0.0119 -0.66 -0.6204 -0.894 1268 SPBio_002088 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3cc(C)on3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I11 compound treatment 0.193 -0.0116 -0.33 0.195 -0.0109 -0.6 -0.6628 -0.9612 762 SPBio_002089 COc1cccc(OC)c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I12 compound treatment 0.193 -0.0116 -0.33 0.19 -0.0159 -0.88 -0.8584 -0.9121 1000165 SPBio_002090 COc1ccc2cc(ccc2c1)[C@@H](C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I13 compound treatment 0.197 -0.00759 -0.22 0.193 -0.0129 -0.71 -0.6595 -0.8833 3055245 SPBio_002091 CCC[C@@H]1CCCCN1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I14 compound treatment 0.199 -0.00559 -0.16 0.203 -0.0029 -0.16 -0.2275 -1.0 1083 SPBio_002092 C(C1=NCCN1)c2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I15 compound treatment 0.158 -0.0466 -1.34 0.157 -0.0489 -2.71 -2.8628 -0.9478 1496 SPBio_002093 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I16 compound treatment 0.191 -0.0136 -0.39 0.193 -0.0129 -0.71 -0.7818 -0.9601 1821 SPBio_002094 Clc1ccccc1CN2CCc3sccc3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I17 compound treatment 0.196 -0.00859 -0.25 0.208 0.0021 0.12 -0.093 -0.3402 1280 SPBio_002095 NCCNC(=O)c1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I18 compound treatment 0.205 4.06E-4 0.01 0.213 0.0071 0.39 0.286 0.7279 819 SPBio_002096 CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I19 compound treatment 0.196 -0.00859 -0.25 0.193 -0.0129 -0.71 -0.6799 -0.8998 1440 SPBio_002097 COc1ccc2cc(CCC(=O)C)ccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I20 compound treatment 0.194 -0.0106 -0.31 0.199 -0.0069 -0.38 -0.4859 -0.9939 3188937 SPBio_002098 CCC(C)(CN(C)C)OC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I21 compound treatment 0.184 -0.0206 -0.59 0.192 -0.0139 -0.77 -0.9636 -0.9918 1069 SPBio_002099 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I22 compound treatment 0.193 -0.0116 -0.33 0.193 -0.0129 -0.71 -0.7411 -0.9402 362 SPBio_002100 CCN(CC)CC(=O)Nc1c(C)cccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I23 mock treatment 0.195 -0.00959 -0.28 0.196 -0.0099 -0.55 -0.5829 -0.9499 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 I24 mock treatment 0.209 0.00441 0.13 0.215 0.0091 0.5 0.4458 0.8586 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J01 mock treatment 0.209 0.00441 0.13 0.216 0.0101 0.56 0.4849 0.8462 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J02 mock treatment 0.19 -0.0146 -0.42 0.184 -0.0219 -1.21 -1.1543 -0.8999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J03 compound treatment 0.199 -0.00559 -0.16 0.202 -0.0039 -0.22 -0.2667 -0.9897 1000273 SPBio_002101 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J04 compound treatment 0.191 -0.0136 -0.39 0.188 -0.0179 -0.99 -0.9774 -0.9176 1068 SPBio_002102 CN/C(=C\[N+](=O)[O-])/NCCSCc1ccc(CN(C)C)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J05 compound treatment 0.189 -0.0156 -0.45 0.187 -0.0189 -1.05 -1.0573 -0.9288 3069040 SPBio_002103 CNCC(O)c1ccc(O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J06 compound treatment 0.184 -0.0206 -0.59 0.181 -0.0249 -1.38 -1.394 -0.9292 3069077 SPBio_002104 OC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J07 compound treatment 0.198 -0.00659 -0.19 0.191 -0.0149 -0.82 -0.7174 -0.8479 3189053 SPBio_002105 CC(C)CCC(=O)O.C[C@]12CCC[C@H]2[C@H]3[C@H](CC1=O)[C@@]4(C)CCC(=O)C[C@H]4CC3=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J08 compound treatment 0.191 -0.0136 -0.39 0.189 -0.0169 -0.94 -0.9383 -0.9254 41 SPBio_002106 OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J09 compound treatment 0.147 -0.0576 -1.66 0.153 -0.0529 -2.93 -3.2435 -0.9639 1610 SPBio_002107 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J10 compound treatment 0.181 -0.0236 -0.68 0.182 -0.0239 -1.32 -1.416 -0.9522 752 SPBio_002108 CC1CCc2cc(F)cc3c(=O)c(cn1c23)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J11 compound treatment 0.163 -0.0416 -1.2 0.168 -0.0379 -2.1 -2.3306 -0.9648 1465 SPBio_002109 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J12 compound treatment 0.187 -0.0176 -0.51 0.19 -0.0159 -0.88 -0.9807 -0.9657 1258696 SPBio_002110 Cc1c(Cl)cccc1Nc2ccccc2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J13 compound treatment 0.193 -0.0116 -0.33 0.175 -0.0309 -1.71 -1.4453 -0.8296 1387 SPBio_002111 OC(C1CCCCN1)c2cc(nc3c(cccc23)C(F)(F)F)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J14 compound treatment 0.186 -0.0186 -0.54 0.187 -0.0189 -1.05 -1.1185 -0.9518 1123 SPBio_002112 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J15 compound treatment 0.229 0.0244 0.7 0.258 0.0521 2.88 2.5357 0.8546 3487389 SPBio_002113 Clc1ccc(C(Cn2ccnc2)OCc3c(Cl)cccc3Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J16 compound treatment 0.194 -0.0106 -0.31 0.183 -0.0229 -1.27 -1.1119 -0.8531 3189175 SPBio_002114 COC1=CC(=O)O[C@H](C1)/C=C/c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J17 compound treatment 0.199 -0.00559 -0.16 0.195 -0.0109 -0.6 -0.5405 -0.8657 3189054 SPBio_002115 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]54CCC(=O)O5)[C@H]13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J18 compound treatment 0.191 -0.0136 -0.39 0.194 -0.0119 -0.66 -0.7427 -0.9692 1201 SPBio_002116 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J19 compound treatment 0.189 -0.0156 -0.45 0.191 -0.0149 -0.82 -0.9008 -0.9593 786 SPBio_002117 CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc4cccnc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J20 compound treatment 0.191 -0.0136 -0.39 0.195 -0.0109 -0.6 -0.7036 -0.9782 734 SPBio_002118 CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J21 compound treatment 0.187 -0.0176 -0.51 0.187 -0.0189 -1.05 -1.0981 -0.9448 1000246 SPBio_002119 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J22 compound treatment 0.192 -0.0126 -0.36 0.2 -0.0059 -0.33 -0.4876 -0.9986 1281686 SPBio_002120 COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J23 mock treatment 0.186 -0.0186 -0.54 0.193 -0.0129 -0.71 -0.8837 -0.99 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 J24 mock treatment 0.209 0.00441 0.13 0.213 0.0071 0.39 0.3675 0.8904 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K01 mock treatment 0.203 -0.00159 -0.05 0.196 -0.0099 -0.55 -0.4199 -0.7637 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K02 mock treatment 0.204 -5.94E-4 -0.02 0.205 -9.02E-4 -0.05 -0.0474 -0.8983 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K03 compound treatment 0.19 -0.0146 -0.42 0.193 -0.0129 -0.71 -0.8022 -0.9682 2060334 SPBio_002121 C[C@H]1[C@@H](O)C[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K04 compound treatment 0.195 -0.00959 -0.28 0.198 -0.0079 -0.44 -0.5047 -0.9756 1010605 SPBio_002122 COP(=O)(OC)C(O)C(Cl)(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K05 compound treatment 0.19 -0.0146 -0.42 0.183 -0.0229 -1.27 -1.1934 -0.8939 2060497 SPBio_002123 CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K06 compound treatment 0.196 -0.00859 -0.25 0.191 -0.0149 -0.82 -0.7582 -0.8807 1019 SPBio_002124 NC(=O)N1c2ccccc2C=Cc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K07 compound treatment 0.194 -0.0106 -0.31 0.184 -0.0219 -1.21 -1.0728 -0.8584 1765 SPBio_002125 CC1(C)NC(=O)N(C1=O)c2ccc([N+](=O)[O-])c(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K08 compound treatment 0.194 -0.0106 -0.31 0.189 -0.0169 -0.94 -0.8772 -0.8917 1401 SPBio_002126 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K09 compound treatment 0.189 -0.0156 -0.45 0.196 -0.0099 -0.55 -0.7052 -0.9952 3057756 SPBio_002127 C1CCN2C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K10 compound treatment 0.205 4.06E-4 0.01 0.202 -0.0039 -0.22 -0.1444 -0.6678 939 SPBio_002128 Cc1cccc(Nc2ccccc2C(=O)O)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K11 compound treatment 0.193 -0.0116 -0.33 0.191 -0.0149 -0.82 -0.8193 -0.9209 3198546 SPBio_002129 CC(=CCC/C(=C/COC(=O)\C=C\c1ccccc1)/C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K12 compound treatment 0.205 4.06E-4 0.01 0.196 -0.0099 -0.55 -0.3791 -0.6918 3186 SPBio_002130 CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K13 compound treatment 0.193 -0.0116 -0.33 0.189 -0.0169 -0.94 -0.8975 -0.9038 3198547 SPBio_002131 CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K14 compound treatment 0.2 -0.00459 -0.13 0.199 -0.0069 -0.38 -0.3636 -0.8997 920 SPBio_002132 CCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K15 compound treatment 0.237 0.0324 0.93 0.252 0.0461 2.55 2.464 0.9071 2060467 SPBio_002133 COc1ccc2C(=O)/C(=C\c3ccc(OC)c(OC)c3)/COc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K16 compound treatment 0.199 -0.00559 -0.16 0.197 -0.0089 -0.49 -0.4623 -0.892 3127 SPBio_002134 CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K17 compound treatment 0.194 -0.0106 -0.31 0.191 -0.0149 -0.82 -0.7989 -0.9087 1024489 SPBio_002135 Cc1cc(O)cc(=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K18 compound treatment 0.211 0.00641 0.18 0.202 -0.0039 -0.22 -0.0221 -0.0777 1318 SPBio_002136 CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K19 compound treatment 0.198 -0.00659 -0.19 0.191 -0.0149 -0.82 -0.7174 -0.8479 3045136 SPBio_002137 CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)C(CCC3C[C@@H](O)CC(=O)O3)[C@@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K20 compound treatment 0.195 -0.00959 -0.28 0.193 -0.0129 -0.71 -0.7003 -0.9148 884 SPBio_002138 CN(C)CCC(c1ccccc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K21 compound treatment 0.187 -0.0176 -0.51 0.193 -0.0129 -0.71 -0.8633 -0.986 794 SPBio_002139 Nc1cc(c[nH]c1=O)c2ccncc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K22 compound treatment 0.189 -0.0156 -0.45 0.193 -0.0129 -0.71 -0.8226 -0.9751 965 SPBio_002140 C(C1=NCCN1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K23 mock treatment 0.19 -0.0146 -0.42 0.188 -0.0179 -0.99 -0.9978 -0.9272 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 K24 mock treatment 0.212 0.00741 0.21 0.225 0.0191 1.06 0.8981 0.8331 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L01 mock treatment 0.213 0.00841 0.24 0.209 0.0031 0.17 0.2925 0.9856 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L02 mock treatment 0.195 -0.00959 -0.28 0.193 -0.0129 -0.71 -0.7003 -0.9148 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L03 compound treatment 0.203 -0.00159 -0.05 0.202 -0.0039 -0.22 -0.1851 -0.8388 72 SPBio_002141 Cc1cnc(cn1)C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L04 compound treatment 0.182 -0.0226 -0.65 0.194 -0.0119 -0.66 -0.9261 -1.0 347 SPBio_002142 CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L05 compound treatment 0.205 4.06E-4 0.01 0.192 -0.0139 -0.77 -0.5356 -0.6963 4362 SPBio_002143 CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L06 compound treatment 0.195 -0.00959 -0.28 0.186 -0.0199 -1.1 -0.9742 -0.858 3069079 SPBio_002144 CN1CCCN=C1/C=C/c2cccs2.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L07 compound treatment 0.198 -0.00659 -0.19 0.202 -0.0039 -0.22 -0.287 -0.998 3487390 SPBio_002145 OCCOCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L08 compound treatment 0.19 -0.0146 -0.42 0.203 -0.0029 -0.16 -0.411 -0.9128 1144 SPBio_002146 O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L09 compound treatment 0.197 -0.00759 -0.22 0.214 0.0081 0.45 0.1621 0.325 355 SPBio_002147 COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L10 compound treatment 0.189 -0.0156 -0.45 0.195 -0.0109 -0.6 -0.7443 -0.9895 796 SPBio_002148 Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L11 compound treatment 0.201 -0.00359 -0.1 0.195 -0.0109 -0.6 -0.4998 -0.8166 464 SPBio_002149 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L12 compound treatment 0.188 -0.0166 -0.48 0.194 -0.0119 -0.66 -0.8038 -0.9877 1346 SPBio_002150 CCN(CC)CCNC(=O)COc1ccc(OC)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L13 compound treatment 0.186 -0.0186 -0.54 0.178 -0.0279 -1.54 -1.4706 -0.8999 709 SPBio_002151 COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L14 compound treatment 0.189 -0.0156 -0.45 0.194 -0.0119 -0.66 -0.7835 -0.9827 1339 SPBio_002152 CCN(CC)CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L15 compound treatment 0.195 -0.00959 -0.28 0.216 0.0101 0.56 0.1996 0.3201 3189055 SPBio_002153 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@H](C)Cl)C2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L16 compound treatment 0.198 -0.00659 -0.19 0.192 -0.0139 -0.77 -0.6783 -0.8561 1350 SPBio_002154 COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L17 compound treatment 0.204 -5.94E-4 -0.02 0.216 0.0101 0.56 0.383 0.6851 1590 SPBio_002155 CC(C)(C)c1ccc(cc1)C(O)CCCN2CCC(CC2)C(O)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L18 compound treatment 0.195 -0.00959 -0.28 0.202 -0.0039 -0.22 -0.3482 -0.9925 699 SPBio_002156 OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L19 compound treatment 0.213 0.00841 0.24 0.205 -9.02E-4 -0.05 0.136 0.55 3060388 SPBio_002157 CO/N=C(\C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)C)/c3csc(N)n3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L20 compound treatment 0.19 -0.0146 -0.42 0.197 -0.0089 -0.49 -0.6457 -0.9969 1209 SPBio_002158 CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L21 compound treatment 0.199 -0.00559 -0.16 0.2 -0.0059 -0.33 -0.3449 -0.9471 1418 SPBio_002159 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L22 compound treatment 0.192 -0.0126 -0.36 0.2 -0.0059 -0.33 -0.4876 -0.9986 3069113 SPBio_002160 CC1Cc2ccccc2N1NC(=O)c3ccc(Cl)c(c3)S(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L23 mock treatment 0.196 -0.00859 -0.25 0.206 9.84E-5 0.01 -0.1713 -0.6914 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 L24 mock treatment 0.215 0.0104 0.3 0.208 0.0021 0.12 0.2942 0.9147 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M01 mock treatment 0.225 0.0204 0.59 0.223 0.0171 0.95 1.0848 0.9739 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M02 mock treatment 0.196 -0.00859 -0.25 0.206 9.84E-5 0.01 -0.1713 -0.6914 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M03 compound treatment 0.191 -0.0136 -0.39 0.196 -0.0099 -0.55 -0.6644 -0.9865 1110410 SPBio_002161 COc1ccc(C(=O)C)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M04 compound treatment 0.203 -0.00159 -0.05 0.198 -0.0079 -0.44 -0.3416 -0.7771 3188938 SPBio_002162 CN1CCCN=C1/C=C/c2sccc2C.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M05 compound treatment 0.196 -0.00859 -0.25 0.188 -0.0179 -0.99 -0.8755 -0.8575 1582 SPBio_002163 O=C1CCO1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M06 compound treatment 0.197 -0.00759 -0.22 0.192 -0.0139 -0.77 -0.6987 -0.8736 3068999 SPBio_002164 CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M07 compound treatment 0.188 -0.0166 -0.48 0.183 -0.0229 -1.27 -1.2342 -0.9113 104 SPBio_002165 C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M08 compound treatment 0.21 0.00541 0.16 0.215 0.0091 0.5 0.4661 0.8846 110 SPBio_002166 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M09 compound treatment 0.184 -0.0206 -0.59 0.177 -0.0289 -1.6 -1.5505 -0.909 1000323 SPBio_002167 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M10 compound treatment 0.182 -0.0226 -0.65 0.184 -0.0219 -1.21 -1.3174 -0.9576 436 SPBio_002168 CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M11 compound treatment 0.196 -0.00859 -0.25 0.196 -0.0099 -0.55 -0.5625 -0.9356 1328 SPBio_002169 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M12 compound treatment 0.201 -0.00359 -0.1 0.2 -0.0059 -0.33 -0.3041 -0.8878 1002 SPBio_002170 CN(C)CCOC(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M13 compound treatment 0.193 -0.0116 -0.33 0.187 -0.0189 -1.05 -0.9758 -0.8888 1510 SPBio_002171 CN(C)CCN(Cc1cccs1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M14 compound treatment 0.197 -0.00759 -0.22 0.193 -0.0129 -0.71 -0.6595 -0.8833 728 SPBio_002172 Cc1cc(nnc1NCCN2CCOCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M15 compound treatment 0.193 -0.0116 -0.33 0.193 -0.0129 -0.71 -0.7411 -0.9402 1318 SPBio_002173 CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M16 compound treatment 0.259 0.0544 1.57 0.263 0.0571 3.16 3.3428 0.9478 814 SPBio_002174 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M17 compound treatment 0.186 -0.0186 -0.54 0.192 -0.0139 -0.77 -0.9228 -0.9844 3174608 SPBio_002175 COC1C(O)C(O)C(O)[C@@H](O)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M18 compound treatment 0.205 4.06E-4 0.01 0.197 -0.0089 -0.49 -0.34 -0.6901 3471598 SPBio_002176 CC(COc1ccccc1)NC(C)C(O)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M19 compound treatment 0.173 -0.0316 -0.91 0.179 -0.0269 -1.49 -1.6964 -0.9722 1035250 SPBio_002177 CC(=O)c1c(O)cc(O)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M20 compound treatment 0.204 -5.94E-4 -0.02 0.203 -0.0029 -0.16 -0.1256 -0.7781 1223 SPBio_002178 CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M21 compound treatment 0.193 -0.0116 -0.33 0.189 -0.0169 -0.94 -0.8975 -0.9038 3080396 SPBio_002179 CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M22 compound treatment 0.224 0.0194 0.56 0.228 0.0221 1.22 1.2601 0.9372 971 SPBio_002180 CN(C(=S)Oc1ccc2ccccc2c1)c3cccc(C)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M23 mock treatment 0.192 -0.0126 -0.36 0.199 -0.0069 -0.38 -0.5267 -0.9997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 M24 mock treatment 0.2 -0.00459 -0.13 0.206 9.84E-5 0.01 -0.0898 -0.6775 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N01 mock treatment 0.217 0.0124 0.36 0.203 -0.0029 -0.16 0.1393 0.3554 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N02 mock treatment 0.192 -0.0126 -0.36 0.195 -0.0109 -0.6 -0.6832 -0.9705 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N03 compound treatment 0.198 -0.00659 -0.19 0.202 -0.0039 -0.22 -0.287 -0.998 1000056 SPBio_002181 COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N04 compound treatment 0.19 -0.0146 -0.42 0.19 -0.0159 -0.88 -0.9196 -0.9429 747 SPBio_002182 CCn1cc(C(=O)O)c(=O)c2cc(F)c(cc12)N3CCNCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N05 compound treatment 0.197 -0.00759 -0.22 0.198 -0.0079 -0.44 -0.4639 -0.9488 1301 SPBio_002183 OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N06 compound treatment 0.186 -0.0186 -0.54 0.187 -0.0189 -1.05 -1.1185 -0.9518 3189176 SPBio_002184 CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N07 compound treatment 0.165 -0.0396 -1.14 0.161 -0.0449 -2.48 -2.5637 -0.9377 1360 SPBio_002185 Clc1ccc(NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N08 compound treatment 0.192 -0.0126 -0.36 0.192 -0.0139 -0.77 -0.8006 -0.9413 816 SPBio_002186 Cc1cc(cc(C)c1CC2=NCCN2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N09 compound treatment 0.197 -0.00759 -0.22 0.186 -0.0199 -1.1 -0.9334 -0.8314 80 SPBio_002187 CN(C)C(=O)C(CCN1CCC(O)(CC1)c2ccc(Cl)cc2)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N10 compound treatment 0.199 -0.00559 -0.16 0.189 -0.0169 -0.94 -0.7753 -0.817 1181 SPBio_002188 Cc1cc(c(O)c(C)c1CC2=NCCN2)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N11 compound treatment 0.203 -0.00159 -0.05 0.201 -0.0049 -0.27 -0.2243 -0.8153 901 SPBio_002189 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N12 compound treatment 0.195 -0.00959 -0.28 0.194 -0.0119 -0.66 -0.6612 -0.9257 1162 SPBio_002190 Cc1c(NC(=O)c2cccnc2)c(=O)n(c3ccccc3)n1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N13 compound treatment 0.187 -0.0176 -0.51 0.184 -0.0219 -1.21 -1.2155 -0.9253 368 SPBio_002191 CC/C(=C(\c1ccccc1)/c2ccc(OCCN(C)C)cc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N14 compound treatment 0.188 -0.0166 -0.48 0.189 -0.0169 -0.94 -0.9995 -0.9515 3069117 SPBio_002192 COC1CC(=O)C[C@@H](C)[C@@]21Oc3c(C2=O)c(OC)cc(OC)c3Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N15 compound treatment 0.191 -0.0136 -0.39 0.188 -0.0179 -0.99 -0.9774 -0.9176 783 SPBio_002193 CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]2Cc4cn(C)c5cccc1c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N16 compound treatment 0.191 -0.0136 -0.39 0.187 -0.0189 -1.05 -1.0166 -0.9102 386963 SPBio_002194 Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N17 compound treatment 0.196 -0.00859 -0.25 0.202 -0.0039 -0.22 -0.3278 -0.9977 2784 SPBio_002195 C[C@@]12CC[C@H]3[C@@H](C=CC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@]1(O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N18 compound treatment 0.2 -0.00459 -0.13 0.198 -0.0079 -0.44 -0.4028 -0.8817 1075 SPBio_002196 CCN(Cc1ccncc1)C(=O)C(CO)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N19 compound treatment 0.198 -0.00659 -0.19 0.191 -0.0149 -0.82 -0.7174 -0.8479 3189056 SPBio_002197 CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N20 compound treatment 0.193 -0.0116 -0.33 0.191 -0.0149 -0.82 -0.8193 -0.9209 1016 SPBio_002198 CN1CCOC(c2ccccc2)c3ccccc3C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N21 compound treatment 0.199 -0.00559 -0.16 0.201 -0.0049 -0.27 -0.3058 -0.9691 3189057 SPBio_002199 CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N22 compound treatment 0.192 -0.0126 -0.36 0.189 -0.0169 -0.94 -0.9179 -0.9151 3046406 SPBio_002200 Cc1ccc(cc1)N(CC2=NCCN2)c3cccc(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N23 mock treatment 0.204 -5.94E-4 -0.02 0.213 0.0071 0.39 0.2656 0.6757 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 N24 mock treatment 0.214 0.00941 0.27 0.204 -0.0019 -0.11 0.1173 0.4034 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O01 mock treatment 0.219 0.0144 0.42 0.22 0.0141 0.78 0.8452 0.9564 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O02 mock treatment 0.212 0.00741 0.21 0.205 -9.02E-4 -0.05 0.1157 0.5276 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O03 compound treatment 0.195 -0.00959 -0.28 0.195 -0.0109 -0.6 -0.622 -0.9375 1572 SPBio_002201 CCCC(C)C1(CC)C(=O)NC(=NC1=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O04 compound treatment 0.201 -0.00359 -0.1 0.204 -0.0019 -0.11 -0.1476 -1.0 1125 SPBio_002202 CCOC(=O)NNc1nncc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O05 compound treatment 0.189 -0.0156 -0.45 0.195 -0.0109 -0.6 -0.7443 -0.9895 2060373 SPBio_002203 COc1c(O)cc2c(cc(=O)oc2c1OC)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O06 compound treatment 0.213 0.00841 0.24 0.197 -0.0089 -0.49 -0.1769 -0.3224 1174 SPBio_002204 CN(C)CCCN1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O07 compound treatment 0.194 -0.0106 -0.31 0.189 -0.0169 -0.94 -0.8772 -0.8917 1019888 SPBio_002205 NCC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O08 compound treatment 0.203 -0.00159 -0.05 0.208 0.0021 0.12 0.0496 0.3974 3188939 SPBio_002206 CC/1=C(CC(=O)O)c2cc(F)ccc2\C1=C\c3ccc(cc3)S(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O09 compound treatment 0.196 -0.00859 -0.25 0.196 -0.0099 -0.55 -0.5625 -0.9356 2069272 SPBio_002207 CC1C[C@H]2CC(=O)[C@H]3CCCN4CCC[C@H]2[C@]34C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O10 compound treatment 0.19 -0.0146 -0.42 0.194 -0.0119 -0.66 -0.7631 -0.9766 1365 SPBio_002208 CN(C)CCC=C1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O11 compound treatment 0.197 -0.00759 -0.22 0.192 -0.0139 -0.77 -0.6987 -0.8736 2060313 SPBio_002209 C/C/1=C/CC(C)(C)\C=C\C\C(=C\CC1)\C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O12 compound treatment 0.204 -5.94E-4 -0.02 0.206 9.84E-5 0.01 -0.0083 -0.4596 872 SPBio_002210 CCN(CC)CCOC(=O)C(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O13 compound treatment 0.195 -0.00959 -0.28 0.177 -0.0289 -1.6 -1.3263 -0.8173 2060368 SPBio_002211 CNC(Cc1c[nH]c2ccccc12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O14 compound treatment 0.197 -0.00759 -0.22 0.206 9.84E-5 0.01 -0.1509 -0.6893 969 SPBio_002212 CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O15 compound treatment 0.187 -0.0176 -0.51 0.188 -0.0179 -0.99 -1.059 -0.9517 1635952 SPBio_002213 Cn1nnnc1SCC2=C(N3C(SC2)C(NC(=O)C(O)c4ccccc4)C3=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O16 compound treatment 0.204 -5.94E-4 -0.02 0.207 0.0011 0.06 0.0309 0.489 2080073 SPBio_002214 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O17 compound treatment 0.195 -0.00959 -0.28 0.195 -0.0109 -0.6 -0.622 -0.9375 1573 SPBio_002215 CCCC(C)C1(CC)C(=O)NC(=NC1=O)S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O18 compound treatment 0.177 -0.0276 -0.8 0.182 -0.0239 -1.32 -1.4975 -0.9704 731 SPBio_002216 CSc1ccc2Sc3ccccc3N(CCC4CCCCN4C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O19 compound treatment 0.189 -0.0156 -0.45 0.191 -0.0149 -0.82 -0.9008 -0.9593 89599 SPBio_002217 OC(=O)c1cc(O)c2c(Cl)cc(Cl)cc2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O20 compound treatment 0.206 0.00141 0.04 0.217 0.0111 0.61 0.4629 0.7521 1001312 SPBio_002218 C[N+]1(C)CCC(=C(c2ccccc2)c3ccccc3)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O21 compound treatment 0.171 -0.0336 -0.97 0.177 -0.0289 -1.6 -1.8154 -0.9711 3198548 SPBio_002219 OC(=O)CCC/C=C\C[C@@H]1CO[C@@H](O[C@@H]1c2ccccc2O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O22 compound treatment 0.199 -0.00559 -0.16 0.207 0.0011 0.06 -0.071 -0.4123 1053 SPBio_002220 COc1cc(cc(OC)c1OC)C(=O)NCc2ccc(OCCN(C)C)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O23 mock treatment 0.189 -0.0156 -0.45 0.201 -0.0049 -0.27 -0.5096 -0.9707 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 O24 mock treatment 0.201 -0.00359 -0.1 0.211 0.0051 0.28 0.1262 0.42 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P01 mock treatment 0.225 0.0204 0.59 0.236 0.0301 1.67 1.5935 0.9022 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P02 mock treatment 0.225 0.0204 0.59 0.213 0.0071 0.39 0.6936 0.9807 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P03 compound treatment 0.215 0.0104 0.3 0.214 0.0081 0.45 0.5289 0.9809 3069044 SPBio_002221 CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P04 compound treatment 0.201 -0.00359 -0.1 0.205 -9.02E-4 -0.05 -0.1085 -0.9439 805 SPBio_002222 CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P05 compound treatment 0.214 0.00941 0.27 0.213 0.0071 0.39 0.4694 0.9836 3189058 SPBio_002223 COC1CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@H](C)C[C@]4(CO4)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)OC(C)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P06 compound treatment 0.194 -0.0106 -0.31 0.195 -0.0109 -0.6 -0.6424 -0.9502 3069144 SPBio_002224 C[N+]1([O-])[C@H]2C[C@@H](C[C@@H]1[C@H]3O[C@H]32)OC(=O)[C@H](CO)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P07 compound treatment 0.222 0.0174 0.5 0.215 0.0091 0.5 0.7107 1.0 3189059 SPBio_002225 CCC(=O)OC1C(C)OC(CC1(C)O)OC2C(C)OC(O[C@H]3[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)C(O)C2N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P08 compound treatment 0.192 -0.0126 -0.36 0.194 -0.0119 -0.66 -0.7223 -0.9606 1000200 SPBio_002226 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)[C@@H](CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P09 compound treatment 0.221 0.0164 0.47 0.219 0.0131 0.72 0.8468 0.9786 3069045 SPBio_002227 CO[C@H]1[C@@H](CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(C2O)N(C)C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P10 compound treatment 0.202 -0.00259 -0.07 0.199 -0.0069 -0.38 -0.3229 -0.8298 3487401 SPBio_002228 NC(=O)OCC(O)COc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P11 compound treatment 0.213 0.00841 0.24 0.214 0.0081 0.45 0.4882 0.9583 3189060 SPBio_002229 CC(=O)O[C@@H]1C2=C(C)[C@@H](C[C@](O)([C@H](OC(=O)c3ccccc3)[C@H]4[C@]5(CO[C@H]5C[C@@H](O)[C@]4(C)C1=O)OC(=O)C)C2(C)C)OC(=O)[C@@H](O)[C@H](NC(=O)c6ccccc6)c7ccccc7 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P12 compound treatment 0.195 -0.00959 -0.28 0.193 -0.0129 -0.71 -0.7003 -0.9148 3189177 SPBio_002230 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=C)c3ccccc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P13 compound treatment 0.234 0.0294 0.85 0.236 0.0301 1.67 1.7769 0.9509 3189061 SPBio_002231 CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]3C[C@@H](C/C=C(\C)/C(O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P14 compound treatment 0.186 -0.0186 -0.54 0.189 -0.0169 -0.94 -1.0402 -0.9651 2997 SPBio_002232 COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P15 compound treatment 0.211 0.00641 0.18 0.213 0.0071 0.39 0.4083 0.9408 1257 SPBio_002233 CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P16 compound treatment 0.203 -0.00159 -0.05 0.199 -0.0069 -0.38 -0.3025 -0.7865 1323 SPBio_002234 CC1COc2c(N3CCN(C)CC3)c(F)cc4c(=O)c(cn1c24)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P17 compound treatment 0.209 0.00441 0.13 0.224 0.0181 1.0 0.7979 0.7905 3069046 SPBio_002235 NCC1OC(COC[C@@H]2C(O)[C@H](OC3C(O)C(N)CC(N)C3OC4OC(CN)C(O)C(O)C4N)O[C@@H]2CO)C(N)C(O)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P18 compound treatment 0.193 -0.0116 -0.33 0.19 -0.0159 -0.88 -0.8584 -0.9121 999 SPBio_002236 CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P19 compound treatment 0.205 4.06E-4 0.01 0.214 0.0081 0.45 0.3251 0.7253 3069047 SPBio_002237 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P20 compound treatment 0.195 -0.00959 -0.28 0.205 -9.02E-4 -0.05 -0.2308 -0.8214 1443 SPBio_002238 CN(C)CCOC(c1ccccc1)c2ccccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P21 compound treatment 0.205 4.06E-4 0.01 0.211 0.0051 0.28 0.2077 0.7358 3189062 SPBio_002239 CN[C@H](C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@@H](CC[C@H]3N)[C@@H](C)N)[C@@H]2O)OC[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P22 compound treatment 0.196 -0.00859 -0.25 0.196 -0.0099 -0.55 -0.5625 -0.9356 1291 SPBio_002240 CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P23 mock treatment 0.209 0.00441 0.13 0.214 0.0081 0.45 0.4066 0.8731 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2164 P24 mock treatment 0.219 0.0144 0.42 0.236 0.0301 1.67 1.4712 0.8572 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A01 mock treatment 0.246 0.0383 1.1 0.198 0.0281 1.55 1.8807 0.986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A02 mock treatment 0.219 0.0113 0.33 0.174 0.0041 0.23 0.3914 0.9842 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A03 compound treatment 0.197 -0.0107 -0.31 0.167 -0.0029 -0.16 -0.3308 -0.9538 1425 SPBio_002241 CC(N)COc1c(C)cccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A04 compound treatment 0.203 -0.00467 -0.13 0.198 0.0281 1.55 1.0043 0.6435 3189183 SPBio_002242 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A05 compound treatment 0.207 -6.72E-4 -0.02 0.159 -0.0109 -0.6 -0.44 -0.7294 3101 SPBio_002243 Cc1c(oc2c(cccc2c1=O)C(=O)OCCN3CCCCC3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A06 compound treatment 0.182 -0.0257 -0.74 0.168 -0.0019 -0.1 -0.5974 -0.7994 3480229 SPBio_002244 COc1cc2nc(nc(N)c2cc1OC)N(C)CCCNC(=O)C3CCCO3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A07 compound treatment 0.2 -0.00767 -0.22 0.147 -0.0229 -1.27 -1.0522 -0.8182 769 SPBio_002245 CCCCOc1ccc(CC(=O)NO)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A08 compound treatment 0.211 0.00333 0.1 0.151 -0.0189 -1.05 -0.6715 -0.6395 1132 SPBio_002246 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A09 compound treatment 0.198 -0.00967 -0.28 0.156 -0.0139 -0.77 -0.7408 -0.9058 1469 SPBio_002247 CCC1(CCC(=O)NC1=O)c2ccc(N)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A10 compound treatment 0.208 3.28E-4 0.01 0.15 -0.0199 -1.1 -0.7717 -0.701 3068879 SPBio_002248 C[C@@H](N)[C@H](O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A11 compound treatment 0.198 -0.00967 -0.28 0.156 -0.0139 -0.77 -0.7408 -0.9058 858 SPBio_002249 OCC(O)CN1CCN(CC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A12 compound treatment 0.191 -0.0167 -0.48 0.149 -0.0209 -1.16 -1.1573 -0.9243 3068880 SPBio_002250 OCC(O)[C@H]1OC(=O)C(O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A13 compound treatment 0.207 -6.72E-4 -0.02 0.146 -0.0239 -1.32 -0.9486 -0.7174 3173239 SPBio_002251 CC(N/C(=N/C#N)/Nc1ccncc1)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A14 compound treatment 0.201 -0.00667 -0.19 0.151 -0.0189 -1.05 -0.8753 -0.8234 800 SPBio_002252 C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A15 compound treatment 0.199 -0.00867 -0.25 0.169 -8.97E-4 -0.05 -0.2118 -0.8312 1185085 SPBio_002253 CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A16 compound treatment 0.218 0.0103 0.3 0.169 -8.97E-4 -0.05 0.1754 0.5813 3063 SPBio_002254 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A17 compound treatment 0.195 -0.0127 -0.37 0.148 -0.0219 -1.21 -1.1149 -0.8811 448 SPBio_002255 Clc1cccc(Cl)c1N=C2NCCN2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A18 compound treatment 0.211 0.00333 0.1 0.158 -0.0119 -0.66 -0.3976 -0.5977 3173242 SPBio_002256 Nc1nc2cc(Cl)ccc2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A19 compound treatment 0.195 -0.0127 -0.37 0.163 -0.0069 -0.38 -0.5281 -0.9998 1101055 SPBio_002257 CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A20 compound treatment 0.192 -0.0157 -0.45 0.152 -0.0179 -0.99 -1.0196 -0.9368 1516 SPBio_002258 Nc1c2CCCCc2nc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A21 compound treatment 0.214 0.00633 0.18 0.169 -8.97E-4 -0.05 0.0939 0.4967 690 SPBio_002259 CC(C)NCC(O)COc1ccccc1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A22 compound treatment 0.216 0.00833 0.24 0.182 0.0121 0.67 0.6433 0.9042 3487402 SPBio_002260 CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A23 mock treatment 0.202 -0.00567 -0.16 0.193 0.0231 1.28 0.7883 0.6117 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 A24 mock treatment 0.268 0.0603 1.74 0.222 0.0521 2.88 3.268 0.9707 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B01 mock treatment 0.218 0.0103 0.3 0.19 0.0201 1.11 0.997 0.8659 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B02 mock treatment 0.2 -0.00767 -0.22 0.159 -0.0109 -0.6 -0.5827 -0.9073 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B03 compound treatment 0.198 -0.00967 -0.28 0.137 -0.0329 -1.82 -1.4842 -0.806 2717 SPBio_002261 CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B04 compound treatment 0.195 -0.0127 -0.37 0.16 -0.0099 -0.55 -0.6455 -0.9806 429 SPBio_002262 NCCc1c[nH]c2ccc(O)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B05 compound treatment 0.202 -0.00567 -0.16 0.149 -0.0209 -1.16 -0.9332 -0.7991 1403 SPBio_002263 COC(=O)C1=CCCN(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B06 compound treatment 0.196 -0.0117 -0.34 0.151 -0.0189 -1.05 -0.9772 -0.8897 1000242 SPBio_002264 CN(C)CCn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4csc(N)n4)C3=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B07 compound treatment 0.197 -0.0107 -0.31 0.152 -0.0179 -0.99 -0.9177 -0.885 1000219 SPBio_002265 N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B08 compound treatment 0.195 -0.0127 -0.37 0.155 -0.0149 -0.82 -0.8411 -0.933 3189438 SPBio_002266 Cc1n[nH]c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B09 compound treatment 0.199 -0.00867 -0.25 0.15 -0.0199 -1.1 -0.9552 -0.8461 1001661 SPBio_002267 CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B10 compound treatment 0.198 -0.00967 -0.28 0.167 -0.0029 -0.16 -0.3104 -0.9654 1077918 SPBio_002268 Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B11 compound treatment 0.213 0.00533 0.15 0.171 0.0011 0.06 0.1518 0.9183 3189307 SPBio_002269 CC(C)CC(NC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B12 compound treatment 0.205 -0.00267 -0.08 0.169 -8.97E-4 -0.05 -0.0895 -0.9774 3173761 SPBio_002270 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B13 compound treatment 0.197 -0.0107 -0.31 0.154 -0.0159 -0.88 -0.8394 -0.9009 3068973 SPBio_002271 C(CN1CCOCC1)Nc2cc3CCCc4ccccc4-c3nn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B14 compound treatment 0.197 -0.0107 -0.31 0.145 -0.0249 -1.38 -1.1916 -0.8442 3189439 SPBio_002272 CC(C)CCCCC(=O)N[C@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CCN)C(=O)N[C@@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)C(C)C)[C@@H](C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B15 compound treatment 0.194 -0.0137 -0.39 0.171 0.0011 0.06 -0.2355 -0.5905 1408 SPBio_002273 NC1(CC2CC3CC(C2)C1)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B16 compound treatment 0.169 -0.0387 -1.11 0.139 -0.0309 -1.71 -1.997 -0.9785 2117312 SPBio_002274 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B17 compound treatment 0.177 -0.0307 -0.88 0.205 0.0351 1.94 0.7483 0.3506 3068976 SPBio_002275 Clc1ccc(CCC(Cn2ccnc2)Sc3c(Cl)cccc3Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B18 compound treatment 0.204 -0.00367 -0.11 0.157 -0.0129 -0.71 -0.5794 -0.8032 2911 SPBio_002276 CN(C)CC/C=C\1/c2ccccc2CSc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B19 compound treatment 0.191 -0.0167 -0.48 0.146 -0.0239 -1.32 -1.2747 -0.9061 26 SPBio_002277 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B20 compound treatment 0.216 0.00833 0.24 0.183 0.0131 0.73 0.6824 0.8935 3189440 SPBio_002278 CC(C)(O/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[n+]3ccccc3)\c4csc(N)n4)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B21 compound treatment 0.221 0.0133 0.38 0.174 0.0041 0.23 0.4322 0.9685 2081486 SPBio_002279 CC1OC(O[C@@H]/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)\C=C\C=C\C=C\C=C\C=C\C=C\C=C2)C(O)C(N)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B22 compound treatment 0.203 -0.00467 -0.13 0.157 -0.0129 -0.71 -0.5998 -0.826 3060173 SPBio_002280 NC(=N)NCc1cccc(I)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B23 mock treatment 0.195 -0.0127 -0.37 0.16 -0.0099 -0.55 -0.6455 -0.9806 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 B24 mock treatment 0.219 0.0113 0.33 0.203 0.0331 1.83 1.526 0.8202 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C01 mock treatment 0.208 3.28E-4 0.01 0.179 0.0091 0.5 0.3629 0.7203 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C02 mock treatment 0.192 -0.0157 -0.45 0.146 -0.0239 -1.32 -1.2543 -0.8977 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C03 compound treatment 0.135 -0.0727 -2.09 0.111 -0.0589 -3.26 -3.7854 -0.9772 1282 SPBio_002281 NS(=O)(=O)c1cc2c(N=CNS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C04 compound treatment 0.186 -0.0217 -0.62 0.142 -0.0279 -1.54 -1.5331 -0.9207 907527 SPBio_002282 C(C#CCN1CCCC1)N2CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C05 compound treatment 0.182 -0.0257 -0.74 0.148 -0.0219 -1.21 -1.3799 -0.972 3036 SPBio_002283 OC(CCCN1CCCCC1)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C06 compound treatment 0.188 -0.0197 -0.57 0.159 -0.0109 -0.6 -0.8272 -0.9995 1486 SPBio_002284 CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C07 compound treatment 0.185 -0.0227 -0.65 0.157 -0.0129 -0.71 -0.9666 -0.999 1000286 SPBio_002285 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C08 compound treatment 0.181 -0.0267 -0.77 0.145 -0.0249 -1.38 -1.5176 -0.962 3189185 SPBio_002286 Cc1cn([C@H]2C[C@@H](N=[N+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C09 compound treatment 0.182 -0.0257 -0.74 0.147 -0.0229 -1.27 -1.419 -0.9672 809 SPBio_002287 CNCCC=C1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C10 compound treatment 0.191 -0.0167 -0.48 0.152 -0.0179 -0.99 -1.04 -0.9449 1192 SPBio_002288 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C11 compound treatment 0.189 -0.0187 -0.54 0.155 -0.0149 -0.82 -0.9634 -0.9787 112 SPBio_002289 OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C12 compound treatment 0.187 -0.0207 -0.6 0.156 -0.0139 -0.77 -0.965 -0.9921 3068881 SPBio_002290 CCCOc1ccccc1c2nc(=O)c3[nH]nnc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C13 compound treatment 0.198 -0.00967 -0.28 0.17 1.03E-4 0.01 -0.1931 -0.6924 1000009 SPBio_002291 C/C(=C\C=C\C(=C/C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C14 compound treatment 0.184 -0.0237 -0.68 0.145 -0.0249 -1.38 -1.4565 -0.9475 1471 SPBio_002292 CN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C15 compound treatment 0.211 0.00333 0.1 0.169 -8.97E-4 -0.05 0.0328 0.3033 104 SPBio_002293 C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C16 compound treatment 0.188 -0.0197 -0.57 0.158 -0.0119 -0.66 -0.8664 -0.9972 2431 SPBio_002294 CCN(CC)CCNC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C17 compound treatment 0.193 -0.0147 -0.42 0.15 -0.0199 -1.1 -1.0775 -0.9136 746 SPBio_002295 C(N(Cc1ccccc1)c2ccccc2)C3=NCCN3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C18 compound treatment 0.19 -0.0177 -0.51 0.147 -0.0229 -1.27 -1.256 -0.9198 3189186 SPBio_002296 CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C19 compound treatment 0.216 0.00833 0.24 0.185 0.0151 0.84 0.7606 0.8748 1485 SPBio_002297 CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C20 compound treatment 0.191 -0.0167 -0.48 0.148 -0.0219 -1.21 -1.1965 -0.918 3368 SPBio_002298 NC(=N)NC(=O)Cc1c(Cl)cccc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C21 compound treatment 0.191 -0.0167 -0.48 0.152 -0.0179 -0.99 -1.04 -0.9449 1000106 SPBio_002299 O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C22 compound treatment 0.169 -0.0387 -1.11 0.14 -0.0299 -1.65 -1.9578 -0.9815 1001939 SPBio_002300 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C23 mock treatment 0.181 -0.0267 -0.77 0.147 -0.0229 -1.27 -1.4394 -0.9713 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 C24 mock treatment 0.21 0.00233 0.07 0.195 0.0251 1.39 1.0296 0.7404 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D01 mock treatment 0.215 0.00733 0.21 0.189 0.0191 1.06 0.8968 0.832 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D02 mock treatment 0.199 -0.00867 -0.25 0.154 -0.0159 -0.88 -0.7987 -0.8735 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D03 compound treatment 0.209 0.00133 0.04 0.156 -0.0139 -0.77 -0.5166 -0.6711 3189308 SPBio_002301 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D04 compound treatment 0.201 -0.00667 -0.19 0.159 -0.0109 -0.6 -0.5623 -0.8885 2120971 SPBio_002302 CN1CCCC(CC2c3ccccc3Sc4ccccc24)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D05 compound treatment 0.205 -0.00267 -0.08 0.222 0.0521 2.88 1.984 0.688 2117676 SPBio_002303 COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D06 compound treatment 0.173 -0.0347 -1.0 0.211 0.0411 2.27 0.9015 0.3629 3172716 SPBio_002304 NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D07 compound treatment 0.189 -0.0187 -0.54 0.216 0.0461 2.55 1.4232 0.5459 1023517 SPBio_002305 NC(=O)Nc1ccc(cc1)[As](=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D08 compound treatment 0.184 -0.0237 -0.68 0.227 0.0571 3.16 1.7517 0.5419 1782 SPBio_002306 COc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D09 compound treatment 0.183 -0.0247 -0.71 0.23 0.0601 3.33 1.8487 0.5436 360 SPBio_002307 Oc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D10 compound treatment 0.205 -0.00267 -0.08 0.229 0.0591 3.27 2.2579 0.6903 912 SPBio_002308 CCCc1cc(=O)[nH]c(=S)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D11 compound treatment 0.191 -0.0167 -0.48 0.213 0.0431 2.38 1.3466 0.5535 1064663 SPBio_002309 CC(=O)NC(CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D12 compound treatment 0.186 -0.0217 -0.62 0.201 0.0311 1.72 0.7752 0.4234 3189441 SPBio_002310 CC(C)N1CCN(CC1)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(O3)c5ccc(Cl)cc5Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D13 compound treatment 0.178 -0.0297 -0.86 0.196 0.0261 1.44 0.4165 0.2482 3189309 SPBio_002311 CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D14 compound treatment 0.189 -0.0187 -0.54 0.21 0.0401 2.22 1.1885 0.5205 3487464 SPBio_002312 CC(C(=O)O)c1ccc(s1)C(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D15 compound treatment 0.214 0.00633 0.18 0.186 0.0161 0.89 0.759 0.8345 1960 SPBio_002313 CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D16 compound treatment 0.188 -0.0197 -0.57 0.209 0.0391 2.16 1.129 0.5048 3177604 SPBio_002314 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC1=O)c7ccc(O)c(c7)-c8c(O)cc(O)cc8[C@H](NC6=O)C(=O)O)c3O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O[C@H]%10C[C@](C)(N)[C@H](O)[C@H](C)O%10)c(Cl)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D17 compound treatment 0.197 -0.0107 -0.31 0.22 0.0501 2.77 1.7427 0.6248 951 SPBio_002315 OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D18 compound treatment 0.192 -0.0157 -0.45 0.223 0.0531 2.94 1.7582 0.5915 1263 SPBio_002316 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D19 compound treatment 0.198 -0.00967 -0.28 0.214 0.0441 2.44 1.5284 0.6223 982 SPBio_002317 CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D20 compound treatment 0.187 -0.0207 -0.6 0.168 -0.0019 -0.1 -0.4955 -0.819 1489 SPBio_002318 CCCNCC(O)COc1ccccc1C(=O)CCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D21 compound treatment 0.206 -0.00167 -0.05 0.175 0.0051 0.28 0.1656 0.5781 3189310 SPBio_002319 CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](O)CCC3=C)\CCC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D22 compound treatment 0.189 -0.0187 -0.54 0.153 -0.0169 -0.93 -1.0416 -0.9656 1113307 SPBio_002320 CCN(CC)C(=O)c1ccc(O)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D23 mock treatment 0.2 -0.00767 -0.22 0.16 -0.0099 -0.55 -0.5436 -0.9204 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 D24 mock treatment 0.208 3.28E-4 0.01 0.183 0.0131 0.73 0.5193 0.7163 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E01 mock treatment 0.205 -0.00267 -0.08 0.172 0.0021 0.12 0.0278 0.1995 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E02 mock treatment 0.202 -0.00567 -0.16 0.165 -0.0049 -0.27 -0.3072 -0.9707 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E03 compound treatment 0.199 -0.00867 -0.25 0.16 -0.0099 -0.55 -0.5639 -0.9369 3189178 SPBio_002321 C[C@@]12CCC3C(CCC4=CC(=O)CC[C@]34C)C2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E04 compound treatment 0.199 -0.00867 -0.25 0.181 0.0111 0.61 0.2577 0.3885 1188 SPBio_002322 NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E05 compound treatment 0.198 -0.00967 -0.28 0.229 0.0591 3.27 2.1152 0.6445 938 SPBio_002323 Cc1ccc(cc1)/C(=C\CN2CCCC2)/c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E06 compound treatment 0.199 -0.00867 -0.25 0.269 0.0991 5.48 3.7006 0.6742 1510 SPBio_002324 CN(C)CCN(Cc1cccs1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E07 compound treatment 0.194 -0.0137 -0.39 0.236 0.0661 3.66 2.3076 0.6273 3060494 SPBio_002325 CN(C)CC/C=C/1\c2ccccc2COc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E08 compound treatment 0.196 -0.0117 -0.34 0.262 0.0921 5.1 3.3656 0.659 844 SPBio_002326 CNCCCN1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E09 compound treatment 0.202 -0.00567 -0.16 0.254 0.0841 4.65 3.1749 0.6818 1240 SPBio_002327 CCCCOc1ccc(cc1)C(=O)CCN2CCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E10 compound treatment 0.203 -0.00467 -0.13 0.235 0.0651 3.6 2.4519 0.6802 2203 SPBio_002328 CN(CCCOc1ccc(Cl)cc1Cl)CC#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E11 compound treatment 0.206 -0.00167 -0.05 0.237 0.0671 3.71 2.5913 0.6979 3189179 SPBio_002329 CN(C)CCOC(c1ccccc1)c2ccccc2.Cn1c(=O)n(C)c2nc(Cl)[n-]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E12 compound treatment 0.194 -0.0137 -0.39 0.231 0.0611 3.38 2.112 0.6205 1390 SPBio_002330 CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E13 compound treatment 0.188 -0.0197 -0.57 0.231 0.0611 3.38 1.9897 0.5804 1112 SPBio_002331 CC(C)N(CCC(C(=O)N)(c1ccccc1)c2ccccn2)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E14 compound treatment 0.188 -0.0197 -0.57 0.234 0.0641 3.55 2.1071 0.5866 1476 SPBio_002332 CNCCCC1(CCC2c3ccccc31)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E15 compound treatment 0.267 0.0593 1.71 0.283 0.113 6.26 5.6342 0.8685 1272 SPBio_002333 Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E16 compound treatment 0.197 -0.0107 -0.31 0.245 0.0751 4.16 2.7208 0.653 3189187 SPBio_002334 Nc1nc(S)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E17 compound treatment 0.201 -0.00667 -0.19 0.248 0.0781 4.32 2.9197 0.675 2359 SPBio_002335 CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c([C@@H]32)n1c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E18 compound treatment 0.184 -0.0237 -0.68 0.228 0.0581 3.21 1.7908 0.5449 3068882 SPBio_002336 CN(C)CC/C=C\1/c2ccccc2Sc3ccc(Cl)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E19 compound treatment 0.192 -0.0157 -0.45 0.224 0.0541 2.99 1.7973 0.5937 1393 SPBio_002337 CN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E20 compound treatment 0.209 0.00133 0.04 0.2 0.0301 1.67 1.2048 0.7232 1000292 SPBio_002338 C[C@H](NCCc1ccc(O)cc1)[C@H](O)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E21 compound treatment 0.202 -0.00567 -0.16 0.166 -0.0039 -0.22 -0.268 -0.9907 1215 SPBio_002339 CC(NCCC(c1ccccc1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E22 compound treatment 0.198 -0.00967 -0.28 0.169 -8.97E-4 -0.05 -0.2322 -0.8201 417 SPBio_002340 CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E23 mock treatment 0.203 -0.00467 -0.13 0.173 0.0031 0.17 0.0262 0.1201 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 E24 mock treatment 0.209 0.00133 0.04 0.198 0.0281 1.55 1.1266 0.7243 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F01 mock treatment 0.225 0.0173 0.5 0.193 0.0231 1.28 1.2571 0.9159 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F02 mock treatment 0.196 -0.0117 -0.34 0.154 -0.0159 -0.88 -0.8598 -0.9131 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F03 compound treatment 0.201 -0.00667 -0.19 0.157 -0.0129 -0.71 -0.6405 -0.8667 998 SPBio_002341 CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F04 compound treatment 0.192 -0.0157 -0.45 0.211 0.0411 2.27 1.2887 0.5558 1002022 SPBio_002342 NC(CCC(=O)O)C=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F05 compound treatment 0.193 -0.0147 -0.42 0.22 0.0501 2.77 1.6612 0.5924 3069011 SPBio_002343 NCCC(=O)NCCc1c[nH]cn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F06 compound treatment 0.202 -0.00567 -0.16 0.247 0.0771 4.27 2.901 0.6795 2121358 SPBio_002344 OC(CCN1CCCCC1)(C2CC3CC2C=C3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F07 compound treatment 0.189 -0.0187 -0.54 0.253 0.0831 4.6 2.8708 0.6201 1409 SPBio_002345 CCCC(C)(COC(=O)N)COC(=O)NC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F08 compound treatment 0.198 -0.00967 -0.28 0.241 0.0711 3.93 2.5847 0.6554 3487465 SPBio_002346 OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F09 compound treatment 0.213 0.00533 0.15 0.265 0.0951 5.26 3.8294 0.7274 3189311 SPBio_002347 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F10 compound treatment 0.19 -0.0177 -0.51 0.246 0.0761 4.21 2.6173 0.6171 3189442 SPBio_002348 CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F11 compound treatment 0.242 0.0343 0.99 0.319 0.149 8.25 6.5332 0.7863 2117409 SPBio_002349 COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F12 compound treatment 0.19 -0.0177 -0.51 0.248 0.0781 4.32 2.6956 0.6195 1252 SPBio_002350 CC(C)NCC(O)c1cc(O)cc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F13 compound treatment 0.199 -0.00867 -0.25 0.239 0.0691 3.82 2.5269 0.6595 907205 SPBio_002351 COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F14 compound treatment 0.197 -0.0107 -0.31 0.234 0.0641 3.55 2.2905 0.6434 2080587 SPBio_002352 CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(=CCC3N)CN)C2O)OCC1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F15 compound treatment 0.196 -0.0117 -0.34 0.231 0.0611 3.38 2.1527 0.6336 3173763 SPBio_002353 O[C@@H]1C[C@](O)(C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F16 compound treatment 0.092 -0.116 -3.33 0.157 -0.0129 -0.71 -2.862 -0.8394 353 SPBio_002354 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F17 compound treatment 0.2 -0.00767 -0.22 0.243 0.0731 4.04 2.7037 0.6675 3180147 SPBio_002355 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]4NCCc5cc(O)c(OC)cc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F18 compound treatment 0.173 -0.0347 -1.0 0.231 0.0611 3.38 1.684 0.4777 2269 SPBio_002356 Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F19 compound treatment 0.194 -0.0137 -0.39 0.233 0.0631 3.49 2.1902 0.6233 3189312 SPBio_002357 CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](O)CCC3=C)/CCC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F20 compound treatment 0.183 -0.0247 -0.71 0.211 0.0411 2.27 1.1053 0.4639 2922 SPBio_002358 OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Br)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F21 compound treatment 0.195 -0.0127 -0.37 0.186 0.0161 0.89 0.3718 0.3861 3487430 SPBio_002359 COC1CN(CCCOc2ccc(F)cc2)CCC1NC(=O)c3cc(Cl)c(N)cc3OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F22 compound treatment 0.197 -0.0107 -0.31 0.152 -0.0179 -0.99 -0.9177 -0.885 1000807 SPBio_002360 CN1CCN(CC1)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F23 mock treatment 0.194 -0.0137 -0.39 0.146 -0.0239 -1.32 -1.2136 -0.8796 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 F24 mock treatment 0.204 -0.00367 -0.11 0.187 0.0171 0.95 0.5943 0.6241 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G01 mock treatment 0.195 -0.0127 -0.37 0.175 0.0051 0.28 -0.0586 -0.1269 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G02 mock treatment 0.204 -0.00367 -0.11 0.157 -0.0129 -0.71 -0.5794 -0.8032 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G03 compound treatment 0.197 -0.0107 -0.31 0.163 -0.0069 -0.38 -0.4873 -0.9943 3069234 SPBio_002361 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@](O)(C(=O)OC)n4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G04 compound treatment 0.189 -0.0187 -0.54 0.207 0.0371 2.05 1.0711 0.5047 1332 SPBio_002362 NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G05 compound treatment 0.206 -0.00167 -0.05 0.225 0.0551 3.05 2.1218 0.6958 2797 SPBio_002363 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G06 compound treatment 0.195 -0.0127 -0.37 0.245 0.0751 4.16 2.6801 0.6425 3480458 SPBio_002364 CC(CCc1ccc(O)cc1)NCCc2ccc(O)c(O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G07 compound treatment 0.195 -0.0127 -0.37 0.241 0.0711 3.93 2.5236 0.6387 3176928 SPBio_002365 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G08 compound treatment 0.187 -0.0207 -0.6 0.234 0.0641 3.55 2.0867 0.5802 1048 SPBio_002366 CCn1cc(C(=O)O)c(=O)c2cc(F)c(nc12)N3CCNCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G09 compound treatment 0.201 -0.00667 -0.19 0.253 0.0831 4.6 3.1154 0.6769 3189180 SPBio_002367 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G10 compound treatment 0.198 -0.00967 -0.28 0.252 0.0821 4.54 3.0151 0.6625 1526 SPBio_002368 CC1CCCC(C)N1NC(=O)c2ccc(Cl)c(c2)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G11 compound treatment 0.186 -0.0217 -0.62 0.226 0.0561 3.1 1.7533 0.5537 1172 SPBio_002369 CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G12 compound treatment 0.197 -0.0107 -0.31 0.233 0.0631 3.49 2.2514 0.6423 1105 SPBio_002370 CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G13 compound treatment 0.187 -0.0207 -0.6 0.23 0.0601 3.33 1.9302 0.5713 404 SPBio_002371 CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G14 compound treatment 0.189 -0.0187 -0.54 0.226 0.0561 3.1 1.8144 0.5759 3068883 SPBio_002372 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G15 compound treatment 0.19 -0.0177 -0.51 0.235 0.0651 3.6 2.1869 0.6011 1100 SPBio_002373 CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G16 compound treatment 0.195 -0.0127 -0.37 0.24 0.0701 3.88 2.4845 0.6377 3189189 SPBio_002374 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G17 compound treatment 0.186 -0.0217 -0.62 0.248 0.0781 4.32 2.614 0.5987 3172 SPBio_002375 C(/C=C/c1ccccc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G18 compound treatment 0.199 -0.00867 -0.25 0.259 0.0891 4.93 3.3093 0.6704 1000342 SPBio_002376 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G19 compound treatment 0.191 -0.0167 -0.48 0.234 0.0641 3.55 2.1682 0.6058 1001967 SPBio_002377 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G20 compound treatment 0.215 0.00733 0.21 0.244 0.0741 4.1 3.0486 0.7425 1000343 SPBio_002378 COc1ccc2C[C@H]3[C@H]4CCCC[C@@]4(CCN3C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G21 compound treatment 0.142 -0.0657 -1.89 0.148 -0.0219 -1.21 -2.1951 -0.9768 3177396 SPBio_002379 COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G22 compound treatment 0.195 -0.0127 -0.37 0.158 -0.0119 -0.66 -0.7237 -0.9614 764 SPBio_002380 Fc1ccc(cc1)C(=O)CCCN2CCC(=CC2)n3c(=O)[nH]c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G23 mock treatment 0.204 -0.00367 -0.11 0.156 -0.0139 -0.77 -0.6185 -0.7969 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 G24 mock treatment 0.204 -0.00367 -0.11 0.177 0.0071 0.39 0.2031 0.4989 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H01 mock treatment 0.208 3.28E-4 0.01 0.164 -0.0059 -0.33 -0.224 -0.6863 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H02 mock treatment 0.198 -0.00967 -0.28 0.163 -0.0069 -0.38 -0.4669 -0.9881 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H03 compound treatment 0.181 -0.0267 -0.77 0.143 -0.0269 -1.49 -1.5959 -0.9528 1055132 SPBio_002381 COc1cc2cc[n+]3c(C)c4cc(OC)c(OC)cc4cc3c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H04 compound treatment 0.198 -0.00967 -0.28 0.195 0.0251 1.39 0.785 0.5541 1095093 SPBio_002382 CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H05 compound treatment 0.193 -0.0147 -0.42 0.216 0.0461 2.55 1.5047 0.5819 3054850 SPBio_002383 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H06 compound treatment 0.185 -0.0227 -0.65 0.236 0.0661 3.66 2.1242 0.5717 2141046 SPBio_002384 CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H07 compound treatment 0.194 -0.0137 -0.39 0.266 0.0961 5.32 3.4813 0.6529 3189313 SPBio_002385 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@H]2N=C1/C(=C/3\N=C(/C=C/4\N=C(/C(=C\5/[C@@H](CCC(=O)N)[C@](C)(CC(=O)N)[C@@]2(C)N5[Co+]C#N)/C)\[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)\C(C)(C)[C@@H]3CCC(=O)N)/C)OP(=O)(O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H08 compound treatment 0.187 -0.0207 -0.6 0.246 0.0761 4.21 2.5562 0.6011 3068692 SPBio_002386 CNCCC=C1c2ccccc2C=Cc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H09 compound treatment 0.182 -0.0257 -0.74 0.245 0.0751 4.16 2.4151 0.5722 1037 SPBio_002387 CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H10 compound treatment 0.193 -0.0147 -0.42 0.255 0.0851 4.71 3.0306 0.641 889 SPBio_002388 NC(=O)c1cnccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H11 compound treatment 0.206 -0.00167 -0.05 0.267 0.0971 5.37 3.765 0.7007 3069049 SPBio_002389 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H12 compound treatment 0.188 -0.0197 -0.57 0.251 0.0811 4.49 2.7722 0.6129 2900 SPBio_002390 CN1C(=O)OC(C)(C)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H13 compound treatment 0.185 -0.0227 -0.65 0.231 0.0611 3.38 1.9285 0.5601 3189314 SPBio_002391 C[C@@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H14 compound treatment 0.198 -0.00967 -0.28 0.249 0.0791 4.38 2.8977 0.6607 1607 SPBio_002392 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H15 compound treatment 0.195 -0.0127 -0.37 0.236 0.0661 3.66 2.328 0.6333 3189315 SPBio_002393 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2O)O[C@@H]3[C@@H](C)O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H16 compound treatment 0.195 -0.0127 -0.37 0.252 0.0821 4.54 2.954 0.6482 3189443 SPBio_002394 CC1OC(OC/2CC3O[C@@](O)(CC(O)C3C(=O)O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C/CC\C=C\C=C\C=C\C=C2)C(O)C(N)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H17 compound treatment 0.167 -0.0407 -1.17 0.224 0.0541 2.99 1.2878 0.4006 1000279 SPBio_002395 COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H18 compound treatment 0.2 -0.00767 -0.22 0.259 0.0891 4.93 3.3297 0.6747 3060147 SPBio_002396 CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H19 compound treatment 0.192 -0.0157 -0.45 0.265 0.0951 5.26 3.4014 0.644 3069053 SPBio_002397 CCOC(=O)n1ccn(C)c1=S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H20 compound treatment 0.189 -0.0187 -0.54 0.232 0.0621 3.44 2.0492 0.5892 3068724 SPBio_002398 C[C@@H](O)[C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H21 compound treatment 0.189 -0.0187 -0.54 0.177 0.0071 0.39 -0.1026 -0.154 1001924 SPBio_002399 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H22 compound treatment 0.198 -0.00967 -0.28 0.192 0.0221 1.22 0.6677 0.5323 1448 SPBio_002400 OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H23 mock treatment 0.201 -0.00667 -0.19 0.156 -0.0139 -0.77 -0.6797 -0.8575 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 H24 mock treatment 0.183 -0.0247 -0.71 0.156 -0.0139 -0.77 -1.0465 -0.9992 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I01 mock treatment 0.211 0.00333 0.1 0.189 0.0191 1.06 0.8152 0.7681 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I02 mock treatment 0.205 -0.00267 -0.08 0.163 -0.0069 -0.38 -0.3243 -0.833 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I03 compound treatment 0.197 -0.0107 -0.31 0.166 -0.0039 -0.22 -0.3699 -0.9849 1000235 SPBio_002401 CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I04 compound treatment 0.188 -0.0197 -0.57 0.192 0.0221 1.22 0.4639 0.3441 3189191 SPBio_002402 CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)C(O)CNC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I05 compound treatment 0.193 -0.0147 -0.42 0.227 0.0571 3.16 1.9351 0.6071 1033 SPBio_002403 CC(Cc1ccc(O)cc1)NCC(O)c2cc(O)cc(O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I06 compound treatment 0.201 -0.00667 -0.19 0.243 0.0731 4.04 2.7241 0.6727 3068885 SPBio_002404 C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I07 compound treatment 0.199 -0.00867 -0.25 0.229 0.0591 3.27 2.1356 0.6512 1019722 SPBio_002405 CN1CCCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I08 compound treatment 0.183 -0.0247 -0.71 0.244 0.0741 4.1 2.3964 0.5759 1352 SPBio_002406 COc1cc2CC[C@H](NC(=O)C)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I09 compound treatment 0.182 -0.0257 -0.74 0.235 0.0651 3.6 2.0239 0.5504 1164 SPBio_002407 CCN(CC)C(=O)N1CCN(C)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I10 compound treatment 0.193 -0.0147 -0.42 0.231 0.0611 3.38 2.0916 0.6139 3177235 SPBio_002408 CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@H]3[C@H]1Cc4cn(C)c5cccc3c45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I11 compound treatment 0.206 -0.00167 -0.05 0.253 0.0831 4.6 3.2173 0.6997 1000071 SPBio_002409 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I12 compound treatment 0.198 -0.00967 -0.28 0.238 0.0681 3.77 2.4674 0.653 3189192 SPBio_002410 CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I13 compound treatment 0.206 -0.00167 -0.05 0.241 0.0711 3.93 2.7478 0.6984 1158 SPBio_002411 C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I14 compound treatment 0.192 -0.0157 -0.45 0.243 0.0731 4.04 2.5407 0.6243 701 SPBio_002412 Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I15 compound treatment 0.201 -0.00667 -0.19 0.243 0.0731 4.04 2.7241 0.6727 3480597 SPBio_002413 CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I16 compound treatment 0.208 3.28E-4 0.01 0.274 0.104 5.76 4.0796 0.7083 705 SPBio_002414 CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I17 compound treatment 0.18 -0.0277 -0.8 0.245 0.0751 4.16 2.3744 0.5611 1180 SPBio_002415 Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I18 compound treatment 0.203 -0.00467 -0.13 0.258 0.0881 4.87 3.3517 0.6873 1000048 SPBio_002416 CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I19 compound treatment 0.202 -0.00567 -0.16 0.243 0.0731 4.04 2.7445 0.678 830 SPBio_002417 COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I20 compound treatment 0.208 3.28E-4 0.01 0.232 0.0621 3.44 2.4364 0.7091 1504 SPBio_002418 O=C1CC2(CCCC2)CC(=O)N1CCCCN3CCN(CC3)c4ncccn4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I21 compound treatment 0.18 -0.0277 -0.8 0.165 -0.0049 -0.27 -0.7555 -0.897 753 SPBio_002419 O=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I22 compound treatment 0.201 -0.00667 -0.19 0.181 0.0111 0.61 0.2984 0.4636 2873 SPBio_002420 CCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I23 mock treatment 0.19 -0.0177 -0.51 0.169 -8.97E-4 -0.05 -0.3952 -0.7723 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 I24 mock treatment 0.194 -0.0137 -0.39 0.168 -0.0019 -0.1 -0.3528 -0.8653 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J01 mock treatment 0.22 0.0123 0.36 0.173 0.0031 0.17 0.3727 0.9443 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J02 mock treatment 0.196 -0.0117 -0.34 0.159 -0.0109 -0.6 -0.6642 -0.962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J03 compound treatment 0.19 -0.0177 -0.51 0.146 -0.0239 -1.32 -1.2951 -0.914 386 SPBio_002421 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CC[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J04 compound treatment 0.192 -0.0157 -0.45 0.212 0.0421 2.33 1.3279 0.5596 821975 SPBio_002422 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J05 compound treatment 0.185 -0.0227 -0.65 0.226 0.0561 3.1 1.7329 0.5463 2078 SPBio_002423 CCCCc1ccc(nc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J06 compound treatment 0.215 0.00733 0.21 0.252 0.0821 4.54 3.3616 0.7392 3189444 SPBio_002424 CCC(C)C1NC2C=Cc3c(cc(nc3C2O)C(=O)OC(C)C4NC(=O)c5csc(n5)C(NC(=O)C6CSC(=N6)/C(=C\C)/NC(=O)C(NC(=O)c7csc(n7)C8(CCC(=NC8c9csc4n9)c%10nc(cs%10)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)NC(=O)C(C)NC(=O)C(=C)NC(=O)C(C)NC1=O)C(C)O)C(C)(O)C(C)O)C(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J07 compound treatment 0.19 -0.0177 -0.51 0.23 0.0601 3.33 1.9913 0.5919 3189316 SPBio_002425 COc1ccc(cc1)c2ccc(=N)n(CCCC(=O)O)n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J08 compound treatment 0.189 -0.0187 -0.54 0.233 0.0631 3.49 2.0883 0.5911 3068727 SPBio_002426 C[S+](=N)([O-])CC[C@H](N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J09 compound treatment 0.187 -0.0207 -0.6 0.24 0.0701 3.88 2.3214 0.5916 3189317 SPBio_002427 C[C@@H]1C(=O)O[C@H]2CC34[C@H]5C[C@@H](C(C)(C)C)C46[C@@H](O)C(=O)O[C@H]6OC3(C(=O)O5)[C@@]12O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J10 compound treatment 0.169 -0.0387 -1.11 0.22 0.0501 2.77 1.1721 0.3923 737 SPBio_002428 c1nc(cs1)c2nc3ccccc3[nH]2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J11 compound treatment 0.19 -0.0177 -0.51 0.249 0.0791 4.38 2.7347 0.6206 716 SPBio_002429 CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J12 compound treatment 0.202 -0.00567 -0.16 0.261 0.0911 5.04 3.4487 0.6838 3189445 SPBio_002430 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4c(O)c(/C=N/N5CCN(C)CC5)c(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)c(O)c4c(O)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J13 compound treatment 0.2 -0.00767 -0.22 0.246 0.0761 4.21 2.8211 0.6691 1300555 SPBio_002431 CC(C)(C)NCC(O)COc1cccc2NC(=O)CCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J14 compound treatment 0.197 -0.0107 -0.31 0.248 0.0781 4.32 2.8382 0.6551 803 SPBio_002432 CCc1cc(ccn1)C(=S)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J15 compound treatment 0.177 -0.0307 -0.88 0.242 0.0721 3.99 2.1959 0.5374 2080102 SPBio_002433 C[C@@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J16 compound treatment 0.191 -0.0167 -0.48 0.251 0.0811 4.49 2.8333 0.6278 900 SPBio_002434 CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J17 compound treatment 0.193 -0.0147 -0.42 0.237 0.0671 3.71 2.3263 0.6225 3069083 SPBio_002435 Nc1c2ccccc2nc3c(O)cccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J18 compound treatment 0.194 -0.0137 -0.39 0.238 0.0681 3.77 2.3858 0.6297 3068731 SPBio_002436 CC(=O)Oc1cc(ccc1C(=O)O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J19 compound treatment 0.192 -0.0157 -0.45 0.243 0.0731 4.04 2.5407 0.6243 992 SPBio_002437 CC[C@H]1[C@@H](Cc2cncn2C)COC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J20 compound treatment 0.183 -0.0247 -0.71 0.222 0.0521 2.88 1.5357 0.5172 4379 SPBio_002438 CN1CCCCC1CCN2c3ccccc3Sc4ccc(cc24)S(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J21 compound treatment 0.198 -0.00967 -0.28 0.187 0.0171 0.95 0.472 0.4785 1265 SPBio_002439 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4c(Cl)cccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J22 compound treatment 0.19 -0.0177 -0.51 0.153 -0.0169 -0.93 -1.0212 -0.9592 1470254 SPBio_002440 Cc1c(C)c2OC(C)(CCc2c(C)c1O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J23 mock treatment 0.19 -0.0177 -0.51 0.141 -0.0289 -1.6 -1.4907 -0.8884 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 J24 mock treatment 0.202 -0.00567 -0.16 0.162 -0.0079 -0.44 -0.4245 -0.9101 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K01 mock treatment 0.222 0.0143 0.41 0.2 0.0301 1.67 1.4698 0.8565 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K02 mock treatment 0.202 -0.00567 -0.16 0.16 -0.0099 -0.55 -0.5028 -0.8798 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K03 compound treatment 0.225 0.0173 0.5 0.154 -0.0159 -0.88 -0.2688 -0.2657 3068677 SPBio_002441 OC1=NC(=O)CN1/N=C/c2ccc(o2)c3ccc(cc3)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K04 compound treatment 0.206 -0.00167 -0.05 0.21 0.0401 2.22 1.5349 0.6916 771 SPBio_002442 CN1CCC(=C2c3ccsc3C(=O)Cc4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K05 compound treatment 0.2 -0.00767 -0.22 0.238 0.0681 3.77 2.5081 0.6645 850 SPBio_002443 Clc1cccc(c1)N2CCN(CCCn3nc4ccccn4c3=O)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K06 compound treatment 0.2 -0.00767 -0.22 0.252 0.0821 4.54 3.0559 0.6719 907283 SPBio_002444 NC(=N)N1CCc2ccccc2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K07 compound treatment 0.155 -0.0527 -1.52 0.205 0.0351 1.94 0.2999 0.1217 936 SPBio_002445 OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K08 compound treatment 0.196 -0.0117 -0.34 0.255 0.0851 4.71 3.0917 0.6549 1000064 SPBio_002446 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K09 compound treatment 0.19 -0.0177 -0.51 0.234 0.0641 3.55 2.1478 0.5994 1060 SPBio_002447 CN1CCC(=C2c3ccccc3Sc4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K10 compound treatment 0.199 -0.00867 -0.25 0.236 0.0661 3.66 2.4095 0.6573 3189193 SPBio_002448 CC[C@H](CO)NC(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K11 compound treatment 0.183 -0.0247 -0.71 0.229 0.0591 3.27 1.8095 0.5407 1069 SPBio_002449 CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K12 compound treatment 0.187 -0.0207 -0.6 0.234 0.0641 3.55 2.0867 0.5802 1496 SPBio_002450 CSc1ccc2Sc3ccccc3CC(N4CCN(C)CC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K13 compound treatment 0.216 0.00833 0.24 0.259 0.0891 4.93 3.6558 0.7407 1113 SPBio_002451 COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)OCC(=O)O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K14 compound treatment 0.203 -0.00467 -0.13 0.249 0.0791 4.38 2.9996 0.685 3068886 SPBio_002452 CC(C)/N=c/1\cc2n(c3ccc(Cl)cc3)c4ccccc4nc2cc1Nc5ccc(Cl)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K15 compound treatment 0.186 -0.0217 -0.62 0.242 0.0721 3.99 2.3793 0.5892 3068682 SPBio_002453 CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K16 compound treatment 0.21 0.00233 0.07 0.266 0.0961 5.32 3.8074 0.716 975 SPBio_002454 CCN(CC)CCOC(=O)C(CC1CCCO1)Cc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K17 compound treatment 0.182 -0.0257 -0.74 0.24 0.0701 3.88 2.2195 0.5621 1348 SPBio_002455 Clc1ccc(OCC(=O)N2CCN(Cc3ccc4OCOc4c3)CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K18 compound treatment 0.191 -0.0167 -0.48 0.243 0.0731 4.04 2.5203 0.6188 1000105 SPBio_002456 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K19 compound treatment 0.198 -0.00967 -0.28 0.235 0.0651 3.6 2.35 0.6504 3055129 SPBio_002457 CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](C[C@@]21C)c5ccc(cc5)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K20 compound treatment 0.196 -0.0117 -0.34 0.229 0.0591 3.27 2.0745 0.631 1000143 SPBio_002458 NC(Cn1ccc(=O)c(O)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K21 compound treatment 0.188 -0.0197 -0.57 0.179 0.0091 0.5 -0.0448 -0.059 1045066 SPBio_002459 O=C(Nc1ccccc1)OCC(CN2CCCCC2)OC(=O)Nc3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K22 compound treatment 0.201 -0.00667 -0.19 0.157 -0.0129 -0.71 -0.6405 -0.8667 2777 SPBio_002460 COc1cc(N)c(Cl)cc1C(=O)NC2CCN(Cc3ccccc3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K23 mock treatment 0.192 -0.0157 -0.45 0.158 -0.0119 -0.66 -0.7848 -0.9831 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 K24 mock treatment 0.225 0.0173 0.5 0.198 0.0281 1.55 1.4527 0.8895 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L01 mock treatment 0.222 0.0143 0.41 0.197 0.0271 1.5 1.3524 0.8695 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L02 mock treatment 0.199 -0.00867 -0.25 0.16 -0.0099 -0.55 -0.5639 -0.9369 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L03 compound treatment 0.207 -6.72E-4 -0.02 0.151 -0.0189 -1.05 -0.753 -0.7201 1055159 SPBio_002461 NC(CC(=O)c1cccc(O)c1N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L04 compound treatment 0.188 -0.0197 -0.57 0.176 0.0061 0.34 -0.1621 -0.2457 907463 SPBio_002462 Cc1nc2ccccn2c(=O)c1CCN3CCC(CC3)C(=O)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L05 compound treatment 0.202 -0.00567 -0.16 0.242 0.0721 3.99 2.7054 0.6776 3189433 SPBio_002463 OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L06 compound treatment 0.198 -0.00967 -0.28 0.249 0.0791 4.38 2.8977 0.6607 1024517 SPBio_002464 COc1cc2CCNC(C)c2cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L07 compound treatment 0.199 -0.00867 -0.25 0.245 0.0751 4.16 2.7616 0.6634 3069088 SPBio_002465 COC1=C[C@@H]2[C@@H](C3=C2c4c(OC)c(OC)c(OC)cc4CC[C@@H]3NC(=O)C)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L08 compound treatment 0.19 -0.0177 -0.51 0.259 0.0891 4.93 3.1259 0.6307 1193 SPBio_002466 CCOc1ccc(NC(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L09 compound treatment 0.199 -0.00867 -0.25 0.258 0.0881 4.87 3.2702 0.67 1134 SPBio_002467 CN1C[C@H](CO)C=C2[C@H]1Cc3c[nH]c4cccc2c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L10 compound treatment 0.212 0.00433 0.12 0.264 0.0941 5.21 3.7699 0.7238 3474094 SPBio_002468 OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)c4ccccc4C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L11 compound treatment 0.21 0.00233 0.07 0.241 0.0711 3.93 2.8293 0.7191 3174101 SPBio_002469 CN1CCc2c(C1)c3ccccc3n2Cc4ccccc4.OS(=O)(=O)c1cccc2c(cccc12)S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L12 compound treatment 0.215 0.00733 0.21 0.264 0.0941 5.21 3.8311 0.7352 3058468 SPBio_002470 COc1ccc(OC)c(c1)C(O)C(C)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L13 compound treatment 0.221 0.0133 0.38 0.295 0.125 6.92 5.1662 0.7452 3174345 SPBio_002471 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N.OC(=O)c1cc(ccc1O)S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L14 compound treatment 0.204 -0.00367 -0.11 0.274 0.104 5.76 3.9981 0.694 1001858 SPBio_002472 CC(C)NC[C@H](O)COc1ccc(CC(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L15 compound treatment 0.186 -0.0217 -0.62 0.256 0.0861 4.76 2.927 0.6092 1035 SPBio_002473 Cc1cccc(CN2CCN(CC2)C(c3ccccc3)c4ccc(Cl)cc4)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L16 compound treatment 0.212 0.00433 0.12 0.268 0.0981 5.43 3.9264 0.7232 904 SPBio_002474 NC(=O)CN1CCCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L17 compound treatment 0.208 3.28E-4 0.01 0.259 0.0891 4.93 3.4928 0.7085 988 SPBio_002475 COc1ccc2[nH]cc(CCNC(=O)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L18 compound treatment 0.205 -0.00267 -0.08 0.251 0.0811 4.49 3.1186 0.6949 948 SPBio_002476 O=C1C(C(=O)c2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L19 compound treatment 0.209 0.00133 0.04 0.258 0.0881 4.87 3.474 0.7126 449 SPBio_002477 CC1=CC(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L20 compound treatment 0.181 -0.0267 -0.77 0.238 0.0681 3.77 2.1209 0.5515 3189446 SPBio_002478 COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc3CCC(NC(=O)C)c4cc(=O)c(SC)ccc4-c3c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L21 compound treatment 0.208 3.28E-4 0.01 0.202 0.0321 1.78 1.2627 0.7109 3069122 SPBio_002479 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O.COC(N)(CO)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L22 compound treatment 0.206 -0.00167 -0.05 0.154 -0.0159 -0.88 -0.656 -0.7447 3068774 SPBio_002480 Nc1cc(C(=C(Cl)Cl)Cl)c(cc1S(=O)(=O)N)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L23 mock treatment 0.208 3.28E-4 0.01 0.153 -0.0169 -0.93 -0.6544 -0.6999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 L24 mock treatment 0.203 -0.00467 -0.13 0.208 0.0381 2.11 1.3955 0.6606 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M01 mock treatment 0.224 0.0163 0.47 0.217 0.0471 2.61 2.1757 0.8215 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M02 mock treatment 0.199 -0.00867 -0.25 0.153 -0.0169 -0.93 -0.8378 -0.8657 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M03 compound treatment 0.199 -0.00867 -0.25 0.156 -0.0139 -0.77 -0.7204 -0.8911 1608 SPBio_002481 NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N2CCC[C@H]2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M04 compound treatment 0.189 -0.0187 -0.54 0.155 -0.0149 -0.82 -0.9634 -0.9787 907366 SPBio_002482 Cc1cccc(C)c1NC(=O)CN2CCN(CCCC(c3ccc(F)cc3)c4ccc(F)cc4)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M05 compound treatment 0.194 -0.0137 -0.39 0.188 0.0181 1.0 0.4296 0.3991 3068878 SPBio_002483 CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M06 compound treatment 0.209 0.00133 0.04 0.198 0.0281 1.55 1.1266 0.7243 3480396 SPBio_002484 CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M07 compound treatment 0.205 -0.00267 -0.08 0.193 0.0231 1.28 0.8494 0.6633 907526 SPBio_002485 CN1CCN(CC(=O)N2c3c(C)scc3C(=O)Nc4ccccc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M08 compound treatment 0.188 -0.0197 -0.57 0.197 0.0271 1.5 0.6595 0.4113 86 SPBio_002486 COC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCN(C)Cc3ccccc3)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M09 compound treatment 0.235 0.0273 0.79 0.263 0.0931 5.15 4.1995 0.8059 773 SPBio_002487 Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M10 compound treatment 0.194 -0.0137 -0.39 0.223 0.0531 2.94 1.799 0.6068 1210 SPBio_002488 CC(C)(C)c1cc(SC(C)(C)Sc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M11 compound treatment 0.202 -0.00567 -0.16 0.223 0.0531 2.94 1.962 0.6667 1357 SPBio_002489 CCCCN1CCCCC1C(=O)Nc2c(C)cccc2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M12 compound treatment 0.154 -0.0537 -1.55 0.179 0.0091 0.5 -0.7377 -0.4534 1135 SPBio_002490 OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M13 compound treatment 0.204 -0.00367 -0.11 0.249 0.0791 4.38 3.02 0.6898 927 SPBio_002491 CN1CCC[C@@H]1CCO[C@](C)(c2ccccc2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M14 compound treatment 0.186 -0.0217 -0.62 0.238 0.0681 3.77 2.2228 0.5819 907273 SPBio_002492 Fc1ccc(cc1)C(OCCN2CCN(CCCc3ccccc3)CC2)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M15 compound treatment 0.202 -0.00567 -0.16 0.259 0.0891 4.93 3.3705 0.6833 876 SPBio_002493 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M16 compound treatment 0.203 -0.00467 -0.13 0.25 0.0801 4.43 3.0388 0.6853 990 SPBio_002494 CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M17 compound treatment 0.175 -0.0327 -0.94 0.204 0.0341 1.89 0.6684 0.3169 2117626 SPBio_002495 Fc1ccc(cc1)C(CCCN2CCC(CC2)n3c(=O)[nH]c4ccccc34)c5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M18 compound treatment 0.136 -0.0717 -2.07 0.145 -0.0249 -1.38 -2.4348 -0.9806 1351 SPBio_002496 Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]3c(C)cc(N)c4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M19 compound treatment 0.116 -0.0917 -2.64 0.126 -0.0439 -2.43 -3.5857 -0.9991 467359 SPBio_002497 CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M20 compound treatment 0.18 -0.0277 -0.8 0.164 -0.0059 -0.33 -0.7947 -0.9222 3060108 SPBio_002498 CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M21 compound treatment 0.194 -0.0137 -0.39 0.166 -0.0039 -0.22 -0.4311 -0.9597 714 SPBio_002499 CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc2ccc(OC)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M22 compound treatment 0.209 0.00133 0.04 0.181 0.0111 0.61 0.4615 0.7497 1000211 SPBio_002500 C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]3(C)[C@H]2[C@H](O)C[C@H]4/C(=C(\CCC=C(C)C)/C(=O)O)/[C@H](C[C@@]43C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M23 mock treatment 0.188 -0.0197 -0.57 0.146 -0.0239 -1.32 -1.3359 -0.9286 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 M24 mock treatment 0.222 0.0143 0.41 0.185 0.0151 0.84 0.8829 0.9472 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N01 mock treatment 0.23 0.0223 0.64 0.176 0.0061 0.34 0.6939 0.9547 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N02 mock treatment 0.193 -0.0147 -0.42 0.142 -0.0279 -1.54 -1.3904 -0.8688 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N03 compound treatment 0.185 -0.0227 -0.65 0.154 -0.0159 -0.88 -1.084 -0.9893 2830 SPBio_002501 Clc1ccc2n(C3CCN(CCCn4c(=O)[nH]c5ccccc45)CC3)c(=O)[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N04 compound treatment 0.191 -0.0167 -0.48 0.156 -0.0139 -0.77 -0.8835 -0.9744 1309 SPBio_002502 Cc1cc(C2CCCCC2)n(O)c(=O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N05 compound treatment 0.204 -0.00367 -0.11 0.18 0.0101 0.56 0.3205 0.5632 3189434 SPBio_002503 Nc1nc(cs1)/C(=N\OCC(=O)O)/C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)C=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N06 compound treatment 0.199 -0.00867 -0.25 0.179 0.0091 0.5 0.1794 0.3191 722 SPBio_002504 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N07 compound treatment 0.21 0.00233 0.07 0.175 0.0051 0.28 0.2471 0.8514 3069124 SPBio_002505 CN(C(=O)C)c1c(I)c(NC(=O)C)c(I)c(C(=O)NC2[C@H](O)OC(CO)[C@@H](O)[C@H]2O)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N08 compound treatment 0.199 -0.00867 -0.25 0.179 0.0091 0.5 0.1794 0.3191 1213 SPBio_002506 CNCCc1ccccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N09 compound treatment 0.201 -0.00667 -0.19 0.203 0.0331 1.83 1.1592 0.6294 3189435 SPBio_002507 C[C@@H](O[C@@H]1[C@H](O)C(CO)O[C@H](O)C1NC(=O)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N10 compound treatment 0.199 -0.00867 -0.25 0.178 0.0081 0.45 0.1403 0.2733 1000177 SPBio_002508 NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N11 compound treatment 0.105 -0.103 -2.96 0.109 -0.0609 -3.37 -4.475 -0.9979 2181 SPBio_002509 Oc1cc(O)c2c(=O)c(O)c(oc2c1)c3cc(O)c(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N12 compound treatment 0.203 -0.00467 -0.13 0.173 0.0031 0.17 0.0262 0.1201 1000096 SPBio_002510 C1CN2CC(N=C2S1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N13 compound treatment 0.183 -0.0247 -0.71 0.204 0.0341 1.89 0.8314 0.4123 1733214 SPBio_002511 Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N14 compound treatment 0.197 -0.0107 -0.31 0.181 0.0111 0.61 0.2169 0.3157 3068775 SPBio_002512 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N15 compound treatment 0.21 0.00233 0.07 0.206 0.0361 2.0 1.46 0.7304 895 SPBio_002513 C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2Oc3cc(O)c4C(=O)C[C@H](Oc4c3)c5ccc(O)cc5)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N16 compound treatment 0.2 -0.00767 -0.22 0.178 0.0081 0.45 0.1607 0.3214 1214 SPBio_002514 CCOC(=O)Nc1c[n+](no1)N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N17 compound treatment 0.204 -0.00367 -0.11 0.166 -0.0039 -0.22 -0.2273 -0.9463 822 SPBio_002515 CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N18 compound treatment 0.191 -0.0167 -0.48 0.184 0.0141 0.78 0.212 0.2313 1000114 SPBio_002516 CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N19 compound treatment 0.193 -0.0147 -0.42 0.165 -0.0049 -0.27 -0.4906 -0.9768 1067495 SPBio_002517 [O-][N+](=O)c1cnc(s1)N2CCNC2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N20 compound treatment 0.198 -0.00967 -0.28 0.175 0.0051 0.28 0.0025 0.0064 1365793 SPBio_002518 COc1ccc(CN2CCNCC2)c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N21 compound treatment 0.204 -0.00367 -0.11 0.19 0.0201 1.11 0.7117 0.637 3069161 SPBio_002519 NCc1ccccc1CC(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(=O)O)CSc4nnnn4CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N22 compound treatment 0.197 -0.0107 -0.31 0.166 -0.0039 -0.22 -0.3699 -0.9849 3103826 SPBio_002520 C/C/1=C\CC[C@@]2(C)O[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N23 mock treatment 0.192 -0.0157 -0.45 0.15 -0.0199 -1.1 -1.0978 -0.9226 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 N24 mock treatment 0.205 -0.00267 -0.08 0.158 -0.0119 -0.66 -0.5199 -0.7845 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O01 mock treatment 0.226 0.0183 0.53 0.175 0.0051 0.28 0.5732 0.9569 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O02 mock treatment 0.21 0.00233 0.07 0.169 -8.97E-4 -0.05 0.0124 0.1483 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O03 compound treatment 0.188 -0.0197 -0.57 0.155 -0.0149 -0.82 -0.9837 -0.9833 3177204 SPBio_002521 CC(C(O)c1ccc(O)cc1)N2CCC(Cc3ccccc3)CC2.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O04 compound treatment 0.2 -0.00767 -0.22 0.204 0.0341 1.89 1.1779 0.62 743 SPBio_002522 CC(C)(C)NCC(O)c1cc(O)cc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O05 compound treatment 0.184 -0.0237 -0.68 0.171 0.0011 0.06 -0.4393 -0.6413 43 SPBio_002523 Fc1ccc(cc1)C(N2CCN(C/C=C/c3ccccc3)CC2)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O06 compound treatment 0.204 -0.00367 -0.11 0.2 0.0301 1.67 1.1029 0.6608 3061431 SPBio_002524 OC(C(O)C(=O)O)C(=O)O.Fc1ccc(cc1)C(=O)C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O07 compound treatment 0.181 -0.0267 -0.77 0.175 0.0051 0.28 -0.3439 -0.4199 437 SPBio_002525 CN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O08 compound treatment 0.193 -0.0147 -0.42 0.191 0.0211 1.17 0.5266 0.4241 907335 SPBio_002526 C[N+]1(C)CCOC(O)(C1)c2ccc(cc2)c3ccc(cc3)C4(O)C[N+](C)(C)CCO4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O09 compound treatment 0.185 -0.0227 -0.65 0.191 0.0211 1.17 0.3636 0.2717 3189181 SPBio_002527 CCOC(=O)[C@@H](CCc1ccccc1)NC(C)C(=O)N2CCC[C@@H]2C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O10 compound treatment 0.202 -0.00567 -0.16 0.187 0.0171 0.95 0.5536 0.5764 3471415 SPBio_002528 NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O11 compound treatment 0.197 -0.0107 -0.31 0.187 0.0171 0.95 0.4517 0.4539 1077 SPBio_002529 CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O12 compound treatment 0.185 -0.0227 -0.65 0.159 -0.0109 -0.6 -0.8884 -0.9992 3068923 SPBio_002530 NCC[C@H](O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC3OC(CO)C(O)C(N)C3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O13 compound treatment 0.221 0.0133 0.38 0.217 0.0471 2.61 2.1145 0.8027 74 SPBio_002531 COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O14 compound treatment 0.186 -0.0217 -0.62 0.191 0.0211 1.17 0.384 0.29 3189304 SPBio_002532 COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O15 compound treatment 0.201 -0.00667 -0.19 0.194 0.0241 1.33 0.807 0.599 3055 SPBio_002533 NC(=N)NCCN1CCCCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O16 compound treatment 0.196 -0.0117 -0.34 0.189 0.0191 1.06 0.5095 0.4593 3068926 SPBio_002534 CCN(CC)CCOc1ccc(cc1)/C(=C(/Cl)\c2ccccc2)/c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O17 compound treatment 0.147 -0.0607 -1.75 0.127 -0.0429 -2.37 -2.9148 -0.9887 763 SPBio_002535 CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O18 compound treatment 0.222 0.0143 0.41 0.305 0.135 7.48 5.5778 0.745 3189305 SPBio_002536 CN1CCCN=C1/C=C/c2cccc(O)c2.OC(=O)c1cc2ccccc2c(Cc3cc4ccccc4c(C(=O)O)c3O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O19 compound treatment 0.186 -0.0217 -0.62 0.186 0.0161 0.89 0.1883 0.1731 907228 SPBio_002537 CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O20 compound treatment 0.178 -0.0297 -0.86 0.164 -0.0059 -0.33 -0.8354 -0.9127 1041 SPBio_002538 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O21 compound treatment 0.176 -0.0317 -0.91 0.15 -0.0199 -1.1 -1.4239 -0.9957 1130 SPBio_002539 OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O22 compound treatment 0.198 -0.00967 -0.28 0.182 0.0121 0.67 0.2764 0.3811 3189306 SPBio_002540 COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O[C@@H]4OC(CO[C@@H]5OC(C)[C@H](O)[C@H](O)C5O)[C@@H](O)[C@@H](O)C4O)cc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O23 mock treatment 0.188 -0.0197 -0.57 0.157 -0.0129 -0.71 -0.9055 -0.9935 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 O24 mock treatment 0.21 0.00233 0.07 0.178 0.0081 0.45 0.3645 0.804 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P01 mock treatment 0.271 0.0633 1.83 0.217 0.0471 2.61 3.1335 0.9848 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P02 mock treatment 0.212 0.00433 0.12 0.202 0.0321 1.78 1.3442 0.7549 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P03 compound treatment 0.22 0.0123 0.36 0.221 0.0511 2.83 2.2506 0.7898 1000325 SPBio_002541 C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6)[C@H](O)[C@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P04 compound treatment 0.208 3.28E-4 0.01 0.204 0.0341 1.89 1.341 0.7106 922 SPBio_002542 CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P05 compound treatment 0.212 0.00433 0.12 0.178 0.0081 0.45 0.4052 0.8708 3069162 SPBio_002543 CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P06 compound treatment 0.197 -0.0107 -0.31 0.204 0.0341 1.89 1.1168 0.5841 2284 SPBio_002544 C[C@H](Cc1ccccc1)N(C)CC#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P07 compound treatment 0.215 0.00733 0.21 0.21 0.0401 2.22 1.7184 0.7709 3189436 SPBio_002545 CO[C@]1(NC(=O)C2SC(=C(C(=O)N)C(=O)O)S2)[C@H]3SCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P08 compound treatment 0.178 -0.0297 -0.86 0.185 0.0151 0.84 -0.0138 -0.0116 1020 SPBio_002546 NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P09 compound treatment 0.21 0.00233 0.07 0.212 0.0421 2.33 1.6947 0.7272 1534 SPBio_002547 O=C(/C=C/C=C/c1ccc2OCOc2c1)N3CCCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P10 compound treatment 0.19 -0.0177 -0.51 0.193 0.0231 1.28 0.5437 0.3951 196 SPBio_002548 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P11 compound treatment 0.216 0.00833 0.24 0.168 -0.0019 -0.1 0.0955 0.3647 1537011 SPBio_002549 CN(C)CCC(c1ccc(Br)cc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P12 compound treatment 0.184 -0.0237 -0.68 0.171 0.0011 0.06 -0.4393 -0.6413 1931603 SPBio_002550 Oc1ccc(cc1)C(=O)N/N=C/c2ccc(o2)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P13 compound treatment 0.183 -0.0247 -0.71 0.2 0.0301 1.67 0.6749 0.3727 2551 SPBio_002551 COc1cc(NC(C)CCCN)c2ncccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P14 compound treatment 0.178 -0.0297 -0.86 0.172 0.0021 0.12 -0.5224 -0.6053 804 SPBio_002552 COc1c(C)c2COC(=O)c2c(O)c1C/C=C(\C)/CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P15 compound treatment 0.201 -0.00667 -0.19 0.204 0.0341 1.89 1.1983 0.6318 1072 SPBio_002553 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P16 compound treatment 0.211 0.00333 0.1 0.211 0.0411 2.27 1.676 0.7363 3189565 SPBio_002554 CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@@](C)(O)C[C@@H](C)[C@@H]4N[C@H](COCCOC)OC([C@H]4C)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P17 compound treatment 0.213 0.00533 0.15 0.212 0.0421 2.33 1.7558 0.7521 3480329 SPBio_002555 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(Cl)c2Cl)C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P18 compound treatment 0.207 -6.72E-4 -0.02 0.213 0.0431 2.38 1.6727 0.7013 3474312 SPBio_002556 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P19 compound treatment 0.204 -0.00367 -0.11 0.194 0.0241 1.33 0.8682 0.649 1362 SPBio_002557 COc1c2occc2cc3ccc(=O)oc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P20 compound treatment 0.183 -0.0247 -0.71 0.179 0.0091 0.5 -0.1467 -0.1683 3060137 SPBio_002558 COc1ccccc1N2CCN(CCCCNC(=O)c3ccc4ccccc4c3)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P21 compound treatment 0.203 -0.00467 -0.13 0.201 0.0311 1.72 1.1217 0.6498 3189437 SPBio_002559 COc1ccc(CC(N)C(=O)N[C@@H]2C(O)[C@@H](O[C@@H]2CO)n3cnc4c(ncnc34)N(C)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P22 compound treatment 0.182 -0.0257 -0.74 0.172 0.0021 0.12 -0.4409 -0.5886 1137095 SPBio_002560 CC(Cc1ccccc1)NCCC(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P23 mock treatment 0.205 -0.00267 -0.08 0.201 0.0311 1.72 1.1624 0.6748 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2165 P24 mock treatment 0.22 0.0123 0.36 0.195 0.0251 1.39 1.2334 0.8603 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A01 mock treatment 0.245 0.0284 0.82 0.194 -0.00267 -0.15 0.4738 0.57 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A02 mock treatment 0.244 0.0274 0.79 0.205 0.00833 0.46 0.8837 0.9672 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A03 compound treatment 0.198 -0.0186 -0.54 0.189 -0.00767 -0.42 -0.6798 -0.9932 3189566 SPBio_002561 COc1cc2CC[N+](C)(C)[C@@H]3Cc4ccc(O)c(Oc5cc6[C@H](Cc7cccc(Oc(c1O)c32)c7)N(C)CCc6cc5OC)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A04 compound treatment 0.239 0.0224 0.64 0.205 0.00833 0.46 0.7818 0.9864 3187611 SPBio_002562 COc1cc(ccc1c2nc3ncccc3[nH]2)S(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A05 compound treatment 0.207 -0.00963 -0.28 0.197 3.28E-4 0.02 -0.1833 -0.6595 907285 SPBio_002563 CC(C)[C@@]1(NC(=O)[C@@H]2C[C@H]3[C@@H](Cc4c[nH]c5cccc3c45)N(C)C2)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A06 compound treatment 0.234 0.0174 0.5 0.2 0.00333 0.18 0.4843 0.9077 1254 SPBio_002564 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A07 compound treatment 0.217 3.75E-4 0.01 0.208 0.0113 0.63 0.4508 0.7192 961 SPBio_002565 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5c(OC)c34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A08 compound treatment 0.219 0.00237 0.07 0.199 0.00233 0.13 0.1395 0.9563 3187612 SPBio_002566 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A09 compound treatment 0.187 -0.0296 -0.85 0.18 -0.0167 -0.92 -1.2561 -0.9993 3487467 SPBio_002567 CCOC(=O)Oc1c(OC)cc(cc1OC)C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C2OC)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A10 compound treatment 0.215 -0.00163 -0.05 0.197 3.28E-4 0.02 -0.0203 -0.404 3069530 SPBio_002568 CC(=O)NC1CCSC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A11 compound treatment 0.206 -0.0106 -0.31 0.198 0.00133 0.07 -0.1646 -0.5226 1000124 SPBio_002569 CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A12 compound treatment 0.205 -0.0116 -0.34 0.203 0.00633 0.35 0.0106 0.022 1000240 SPBio_002570 CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A13 compound treatment 0.209 -0.00763 -0.22 0.2 0.00333 0.18 -0.0252 -0.0879 976 SPBio_002571 CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A14 compound treatment 0.207 -0.00963 -0.28 0.187 -0.00967 -0.54 -0.5746 -0.9532 3187613 SPBio_002572 C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)OC2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C6=CC(=O)OC6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A15 compound treatment 0.221 0.00437 0.13 0.207 0.0103 0.57 0.4932 0.8429 3189567 SPBio_002573 CCN1C[C@@]2(COC)C3[C@@H](OC)[C@H]4[C@@H]1[C@@]3(C5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)C5[C@]4(OC(=O)C)[C@@H](O)[C@H]6OC)[C@H](C[C@H]2O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A16 compound treatment 0.216 -6.25E-4 -0.02 0.191 -0.00567 -0.31 -0.2347 -0.7465 2060360 SPBio_002574 C1CN=C(C1)c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A17 compound treatment 0.197 -0.0196 -0.57 0.179 -0.0177 -0.98 -1.0914 -0.9661 3141 SPBio_002575 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)/C=C/c6cc(OC)c(OC)c(OC)c6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A18 compound treatment 0.216 -6.25E-4 -0.02 0.202 0.00533 0.29 0.1957 0.6627 3069532 SPBio_002576 C[N+]1(C)C[C@@H](O)C[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A19 compound treatment 0.215 -0.00163 -0.05 0.189 -0.00767 -0.42 -0.3333 -0.7804 3068781 SPBio_002577 CC(C)[C@@H]1N2C(=O)[C@](NC(=O)[C@@H]3C[C@H]4[C@@H](Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A20 compound treatment 0.225 0.00837 0.24 0.2 0.00333 0.18 0.3009 0.9911 946 SPBio_002578 OCCNC(=O)Cn1ccnc1[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A21 compound treatment 0.202 -0.0146 -0.42 0.19 -0.00667 -0.37 -0.5591 -0.9978 3189569 SPBio_002579 CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1CC4NCCc5cc(OC)c(OC)cc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A22 compound treatment 0.225 0.00837 0.24 0.199 0.00233 0.13 0.2618 0.9567 3187614 SPBio_002580 NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)[C@H](O)[C@@H]2N)[C@H](OC3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A23 mock treatment 0.234 0.0174 0.5 0.211 0.0143 0.79 0.9147 0.9755 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 A24 mock treatment 0.249 0.0324 0.93 0.239 0.0423 2.34 2.3159 0.9186 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B01 mock treatment 0.231 0.0144 0.41 0.201 0.00433 0.24 0.4623 0.966 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B02 mock treatment 0.215 -0.00163 -0.05 0.206 0.00933 0.52 0.3318 0.6403 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B03 compound treatment 0.213 -0.00363 -0.1 0.206 0.00933 0.52 0.2911 0.5527 1606 SPBio_002581 NS(=O)(=O)c1cc2c(NC(CSCC=C)NS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B04 compound treatment 0.207 -0.00963 -0.28 0.214 0.0173 0.96 0.4818 0.4827 1412 SPBio_002582 CN(C)CCOC(c1ccc(Cl)cc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B05 compound treatment 0.215 -0.00163 -0.05 0.213 0.0163 0.9 0.6057 0.6695 1524 SPBio_002583 CC(C)Nc1c(C)n(C)n(c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B06 compound treatment 0.21 -0.00663 -0.19 0.2 0.00333 0.18 -0.0048 -0.0182 3069629 SPBio_002584 CC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B07 compound treatment 0.21 -0.00663 -0.19 0.201 0.00433 0.24 0.0343 0.112 883 SPBio_002585 CC(Oc1ccccc1)C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B08 compound treatment 0.213 -0.00363 -0.1 0.207 0.0103 0.57 0.3302 0.5684 818 SPBio_002586 CCC1(CC)C(=O)NC=CC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B09 compound treatment 0.212 -0.00463 -0.13 0.202 0.00533 0.29 0.1142 0.3529 887 SPBio_002587 COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B10 compound treatment 0.213 -0.00363 -0.1 0.194 -0.00267 -0.15 -0.1784 -0.9856 795 SPBio_002588 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B11 compound treatment 0.2 -0.0166 -0.48 0.183 -0.0137 -0.76 -0.8737 -0.9757 745 SPBio_002589 CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B12 compound treatment 0.22 0.00337 0.1 0.199 0.00233 0.13 0.1599 0.9904 1129 SPBio_002590 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B13 compound treatment 0.219 0.00237 0.07 0.204 0.00733 0.41 0.3351 0.815 3263 SPBio_002591 CNC(C)(C)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B14 compound treatment 0.209 -0.00763 -0.22 0.206 0.00933 0.52 0.2095 0.3735 755 SPBio_002592 CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B15 compound treatment 0.217 3.75E-4 0.01 0.208 0.0113 0.63 0.4508 0.7192 3187750 SPBio_002593 CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B16 compound treatment 0.205 -0.0116 -0.34 0.206 0.00933 0.52 0.128 0.208 1088922 SPBio_002594 CN(C)CCN(Cc1ccc(Cl)cc1)c2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B17 compound treatment 0.209 -0.00763 -0.22 0.205 0.00833 0.46 0.1704 0.3338 751 SPBio_002595 COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B18 compound treatment 0.207 -0.00963 -0.28 0.195 -0.00167 -0.09 -0.2616 -0.8945 3043753 SPBio_002596 [O-][N+](=O)c1ccc(/C=N/N2CCOC2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B19 compound treatment 0.21 -0.00663 -0.19 0.191 -0.00567 -0.31 -0.3569 -0.9716 1146 SPBio_002597 Nc1ccc(cc1)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B20 compound treatment 0.209 -0.00763 -0.22 0.195 -0.00167 -0.09 -0.2208 -0.9261 2570 SPBio_002598 NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B21 compound treatment 0.216 -6.25E-4 -0.02 0.191 -0.00567 -0.31 -0.2347 -0.7465 3069577 SPBio_002599 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)OC61CCC(C)CO6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B22 compound treatment 0.213 -0.00363 -0.1 0.251 0.0543 3.01 2.0516 0.6821 871 SPBio_002600 Clc1ccc(CSC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B23 mock treatment 0.238 0.0214 0.62 0.201 0.00433 0.24 0.605 0.9152 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 B24 mock treatment 0.239 0.0224 0.64 0.203 0.00633 0.35 0.7036 0.9588 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C01 mock treatment 0.216 -6.25E-4 -0.02 0.19 -0.00667 -0.37 -0.2738 -0.7407 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C02 mock treatment 0.199 -0.0176 -0.51 0.201 0.00433 0.24 -0.1899 -0.3381 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C03 compound treatment 0.192 -0.0246 -0.71 0.192 -0.00467 -0.26 -0.6847 -0.9064 1218 SPBio_002601 CCCCNc1ccc(cc1)C(=O)OCCN(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C04 compound treatment 0.204 -0.0126 -0.36 0.208 0.0113 0.63 0.1859 0.2565 1624 SPBio_002602 CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C05 compound treatment 0.174 -0.0426 -1.23 0.171 -0.0257 -1.42 -1.8731 -0.9974 1000293 SPBio_002603 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5ccco5)C(=O)CCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C06 compound treatment 0.193 -0.0236 -0.68 0.189 -0.00767 -0.42 -0.7817 -0.9741 3187615 SPBio_002604 CC(=C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]3(O)C[C@H]4O[C@]45C(=O)OC2[C@@]53C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C07 compound treatment 0.191 -0.0256 -0.74 0.186 -0.0107 -0.59 -0.9398 -0.9938 3189571 SPBio_002605 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]61CCC(C)CN6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C08 compound treatment 0.213 -0.00363 -0.1 0.196 -6.72E-4 -0.04 -0.1002 -0.9033 1244 SPBio_002606 C[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C09 compound treatment 0.196 -0.0206 -0.59 0.194 -0.00267 -0.15 -0.5249 -0.8569 964 SPBio_002607 CN(C)N=Nc1[nH]cnc1C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C10 compound treatment 0.199 -0.0176 -0.51 0.19 -0.00667 -0.37 -0.6202 -0.9877 3187616 SPBio_002608 C/C(=C(\CCOP(=O)(O)O)/SC(=O)c1ccccc1)/N(Cc2cnc(C)nc2N)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C11 compound treatment 0.204 -0.0126 -0.36 0.187 -0.00967 -0.54 -0.6357 -0.9823 3471597 SPBio_002609 CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C12 compound treatment 0.173 -0.0436 -1.26 0.173 -0.0237 -1.31 -1.8153 -0.9998 3069534 SPBio_002610 CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C13 compound treatment 0.182 -0.0346 -1.0 0.186 -0.0107 -0.59 -1.1232 -0.9686 1092107 SPBio_002611 CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C14 compound treatment 0.201 -0.0156 -0.45 0.185 -0.0117 -0.65 -0.7751 -0.9845 3187617 SPBio_002612 CC1OC(C[C@@H](O)[C@@H]1OC2C[C@@H](O)[C@H](OC3C[C@@H](OC(=O)C)[C@H](OC4OC(CO)[C@@H](O)[C@@H](O)[C@@H]4O)C(C)O3)C(C)O2)OC5CC[C@@]6(C)[C@H](CC[C@@]7(C)[C@@]8(O)CC[C@H](C9=CC(=O)OC9)[C@@]8(C)[C@H](O)C[C@]67C)C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C15 compound treatment 0.192 -0.0246 -0.71 0.182 -0.0147 -0.81 -1.0759 -0.9978 1000115 SPBio_002613 COC(=O)[C@@H]1[C@@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C16 compound treatment 0.177 -0.0396 -1.14 0.176 -0.0207 -1.14 -1.6164 -1.0 3103678 SPBio_002614 N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)/NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C17 compound treatment 0.193 -0.0236 -0.68 0.187 -0.00967 -0.54 -0.8599 -0.9929 450 SPBio_002615 COC(=O)[C@@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C18 compound treatment 0.199 -0.0176 -0.51 0.191 -0.00567 -0.31 -0.5811 -0.9732 827 SPBio_002616 CCCCC1(COC(=O)CCC(=O)O)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C19 compound treatment 0.192 -0.0246 -0.71 0.184 -0.0127 -0.7 -0.9977 -1.0 1084508 SPBio_002617 COc1ccc2cc3-c4cc(OC)c(OC)cc4CC[n+]3cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C20 compound treatment 0.194 -0.0226 -0.65 0.183 -0.0137 -0.76 -0.996 -0.9973 3069535 SPBio_002618 C(Nc1ncnc2nc[nH]c12)c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C21 compound treatment 0.195 -0.0216 -0.62 0.187 -0.00967 -0.54 -0.8191 -0.9971 1219467 SPBio_002619 COc1cc2CCC(N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C22 compound treatment 0.211 -0.00563 -0.16 0.203 0.00633 0.35 0.1329 0.3445 3187618 SPBio_002620 CC[C@H](C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)/C(O[C@H]4C[C@H](OC)C(O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)/C=C/C=C/6\CO[C@@H]7[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]76O)C)O2)C=C[C@@H]1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C23 mock treatment 0.194 -0.0226 -0.65 0.18 -0.0167 -0.92 -1.1134 -0.9856 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 C24 mock treatment 0.219 0.00237 0.07 0.197 3.28E-4 0.02 0.0612 0.8646 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D01 mock treatment 0.235 0.0184 0.53 0.204 0.00733 0.41 0.6612 0.9913 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D02 mock treatment 0.215 -0.00163 -0.05 0.202 0.00533 0.29 0.1753 0.5874 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D03 compound treatment 0.209 -0.00763 -0.22 0.207 0.0103 0.57 0.2487 0.4062 706 SPBio_002621 Nc1ccc(cc1)S(=O)(=O)Nc2cnc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D04 compound treatment 0.194 -0.0226 -0.65 0.171 -0.0257 -1.42 -1.4655 -0.9376 3472295 SPBio_002622 COc1c(O)cc2C(=O)OC3C(O)C(O)C(CO)OC3c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D05 compound treatment 0.198 -0.0186 -0.54 0.192 -0.00467 -0.26 -0.5624 -0.9439 3187751 SPBio_002623 CN(N=O)C(=O)NC1[C@@H](O)OC(CO)[C@@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D06 compound treatment 0.211 -0.00563 -0.16 0.192 -0.00467 -0.26 -0.2974 -0.9747 1446 SPBio_002624 OC(COc1cccc2oc(cc(=O)c12)C(=O)O)COc3cccc4oc(cc(=O)c34)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D07 compound treatment 0.206 -0.0106 -0.31 0.201 0.00433 0.24 -0.0472 -0.1215 3173081 SPBio_002625 COCCc1ccc(OCC(O)CNC(C)C)cc1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D08 compound treatment 0.206 -0.0106 -0.31 0.193 -0.00367 -0.2 -0.3602 -0.9801 3187884 SPBio_002626 CCCC(=O)Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]4C3OC(=O)CCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D09 compound treatment 0.211 -0.00563 -0.16 0.202 0.00533 0.29 0.0938 0.2788 3187752 SPBio_002627 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D10 compound treatment 0.24 0.0234 0.67 0.235 0.0383 2.12 1.9759 0.888 3176931 SPBio_002628 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](c4ccccc4)S(=O)(=O)O)C3=O)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D11 compound treatment 0.213 -0.00363 -0.1 0.203 0.00633 0.35 0.1737 0.4754 359 SPBio_002629 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D12 compound treatment 0.205 -0.0116 -0.34 0.185 -0.0117 -0.65 -0.6936 -0.9533 717 SPBio_002630 OC(=O)c1ccccc1OP(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D13 compound treatment 0.209 -0.00763 -0.22 0.209 0.0123 0.68 0.3269 0.4562 689 SPBio_002631 Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(=O)O)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D14 compound treatment 0.193 -0.0236 -0.68 0.182 -0.0147 -0.81 -1.0555 -0.9962 1102 SPBio_002632 CC(C(=O)O)c1ccc(cc1)C(=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D15 compound treatment 0.204 -0.0126 -0.36 0.192 -0.00467 -0.26 -0.4401 -0.986 3173859 SPBio_002633 CC(C)CC(=O)OC1C(O[C@@H]2C[C@H]([C@H]3CC[C@]4(CC5CC[C@H]4[C@]3(C)C2)[C@@H](O)C5=C)C(=O)O)OC(CO)C(OS(=O)(=O)O)C1OS(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D16 compound treatment 0.196 -0.0206 -0.59 0.18 -0.0167 -0.92 -1.0726 -0.9774 1254 SPBio_002634 O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D17 compound treatment 0.205 -0.0116 -0.34 0.2 0.00333 0.18 -0.1067 -0.2791 873 SPBio_002635 Nc1nc(=O)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CNc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D18 compound treatment 0.194 -0.0226 -0.65 0.187 -0.00967 -0.54 -0.8395 -0.9952 1055 SPBio_002636 CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D19 compound treatment 0.199 -0.0176 -0.51 0.189 -0.00767 -0.42 -0.6594 -0.996 1402956 SPBio_002637 CC(N)C(O)c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D20 compound treatment 0.214 -0.00263 -0.08 0.198 0.00133 0.07 -0.0015 -0.0147 1000139 SPBio_002638 CO[C@]1(NC(=O)C(C(=O)O)c2ccc(O)cc2)[C@H]3OCC(=C(N3C1=O)C(=O)O)CSc4nnnn4C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D21 compound treatment 0.216 -6.25E-4 -0.02 0.194 -0.00267 -0.15 -0.1173 -0.7874 1531 SPBio_002639 O=c1n([se]c2ccccc12)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D22 compound treatment 0.201 -0.0156 -0.45 0.196 -6.72E-4 -0.04 -0.3447 -0.7629 856 SPBio_002640 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D23 mock treatment 0.203 -0.0136 -0.39 0.186 -0.0107 -0.59 -0.6952 -0.9804 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 D24 mock treatment 0.219 0.00237 0.07 0.193 -0.00367 -0.2 -0.0953 -0.4443 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E01 mock treatment 0.2 -0.0166 -0.48 0.206 0.00933 0.52 0.0261 0.0371 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E02 mock treatment 0.208 -0.00863 -0.25 0.201 0.00433 0.24 -0.0065 -0.0187 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E03 compound treatment 0.208 -0.00863 -0.25 0.207 0.0103 0.57 0.2283 0.3663 3180327 SPBio_002641 COc1ccc2[C@H](OC(=O)c2c1OC)[C@@H]3N(C)CCc4cc5OCOc5cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E04 compound treatment 0.205 -0.0116 -0.34 0.206 0.00933 0.52 0.128 0.208 3069536 SPBio_002642 OC[C@H]1OC([C@H](O)[C@@H](O)[C@@H]1O)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccc(O)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E05 compound treatment 0.207 -0.00963 -0.28 0.198 0.00133 0.07 -0.1442 -0.5025 1054667 SPBio_002643 CN1C(CC(O)c2ccccc2)CCCC1CC(O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E06 compound treatment 0.214 -0.00263 -0.08 0.206 0.00933 0.52 0.3114 0.5971 1001945 SPBio_002644 CN1C[C@@]2(C=C)C3CC4OCC3C1[C@@H]2[C@@]45C(=O)Nc6ccccc65 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E07 compound treatment 0.195 -0.0216 -0.62 0.204 0.00733 0.41 -0.154 -0.2072 959 SPBio_002645 COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E08 compound treatment 0.215 -0.00163 -0.05 0.205 0.00833 0.46 0.2927 0.632 3187619 SPBio_002646 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OC61CCC(C)CN6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E09 compound treatment 0.198 -0.0186 -0.54 0.199 0.00233 0.13 -0.2885 -0.5226 3000363 SPBio_002647 COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E10 compound treatment 0.204 -0.0126 -0.36 0.195 -0.00167 -0.09 -0.3227 -0.8595 3069538 SPBio_002648 CCN1C[C@]2(COC)CC[C@H](OC)[C@]3(C4C[C@H]5[C@H](OC)C4C6(C[C@@H]5OC)OCO[C@@]76[C@@H](O)C32)[C@@H]17 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E11 compound treatment 0.205 -0.0116 -0.34 0.192 -0.00467 -0.26 -0.4197 -0.9918 3061052 SPBio_002649 CN1[C@H](C[C@H](O)c2ccccc2)CCC[C@@H]1CC(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E12 compound treatment 0.203 -0.0136 -0.39 0.198 0.00133 0.07 -0.2257 -0.565 1054504 SPBio_002650 COc1c(OCC(O)C(C)(C)O)ccc2c(OC)c3ccoc3nc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E13 compound treatment 0.203 -0.0136 -0.39 0.199 0.00233 0.13 -0.1866 -0.4515 909 SPBio_002651 COc1ccc2cc3-c4cc5OCOc5cc4CC[n+]3cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E14 compound treatment 0.203 -0.0136 -0.39 0.194 -0.00267 -0.15 -0.3822 -0.9109 3187620 SPBio_002652 C[C@H]1CCC[C@@H](C)N1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E15 compound treatment 0.199 -0.0176 -0.51 0.196 -6.72E-4 -0.04 -0.3855 -0.7568 3189572 SPBio_002653 CN1Cc2c3OCOc3ccc2[C@H]4[C@@H](O)Cc5cc6OCOc6cc5[C@H]41 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E16 compound treatment 0.203 -0.0136 -0.39 0.189 -0.00767 -0.42 -0.5779 -0.9992 1540789 SPBio_002654 COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E17 compound treatment 0.193 -0.0236 -0.68 0.188 -0.00867 -0.48 -0.8208 -0.9853 1202 SPBio_002655 COc1ccc2CN(C)CC[C@]34C=C[C@H](O)C[C@@H]4Oc1c23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E18 compound treatment 0.205 -0.0116 -0.34 0.185 -0.0117 -0.65 -0.6936 -0.9533 1054505 SPBio_002656 COc1ccc2c(OC)c3ccoc3nc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E19 compound treatment 0.213 -0.00363 -0.1 0.186 -0.0107 -0.59 -0.4914 -0.8195 1220 SPBio_002657 CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E20 compound treatment 0.201 -0.0156 -0.45 0.199 0.00233 0.13 -0.2274 -0.4854 852250 SPBio_002658 C1CCC(NC1)c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E21 compound treatment 0.207 -0.00963 -0.28 0.197 3.28E-4 0.02 -0.1833 -0.6595 3173993 SPBio_002659 O[C@H]1CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E22 compound treatment 0.189 -0.0276 -0.8 0.184 -0.0127 -0.7 -1.0588 -0.998 193 SPBio_002660 COc1cc2CCN(C)[C@H]3Cc4ccc(OC)c(Oc5ccc(C[C@@H]6N(C)CCc7cc(OC)c(Oc(c1OC)c32)cc67)cc5)c4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E23 mock treatment 0.204 -0.0126 -0.36 0.197 3.28E-4 0.02 -0.2445 -0.671 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 E24 mock treatment 0.219 0.00237 0.07 0.207 0.0103 0.57 0.4525 0.7862 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F01 mock treatment 0.235 0.0184 0.53 0.205 0.00833 0.46 0.7003 0.9976 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F02 mock treatment 0.216 -6.25E-4 -0.02 0.197 3.28E-4 0.02 1.0E-4 0.0035 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F03 compound treatment 0.21 -0.00663 -0.19 0.19 -0.00667 -0.37 -0.3961 -0.9529 3069579 SPBio_002661 NC(=O)c1ccc[n+](c1)[C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](C(O)[C@H]3O)n4cnc5c(N)ncnc45)C(O)[C@H]2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F04 compound treatment 0.214 -0.00263 -0.08 0.198 0.00133 0.07 -0.0015 -0.0147 691 SPBio_002662 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c4ccccc4)C(=O)N2C1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F05 compound treatment 0.203 -0.0136 -0.39 0.207 0.0103 0.57 0.1264 0.1823 799 SPBio_002663 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F06 compound treatment 0.204 -0.0126 -0.36 0.199 0.00233 0.13 -0.1662 -0.4306 1303 SPBio_002664 C[N+]1(CCC2CC1)CC2OC(=O)C(O)(c3ccccc3)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F07 compound treatment 0.203 -0.0136 -0.39 0.198 0.00133 0.07 -0.2257 -0.565 3187753 SPBio_002665 C[C@H]1C[C@H]2[C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)CCC(=O)C=C14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F08 compound treatment 0.217 3.75E-4 0.01 0.206 0.00933 0.52 0.3726 0.7218 1529 SPBio_002666 COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F09 compound treatment 0.212 -0.00463 -0.13 0.197 3.28E-4 0.02 -0.0814 -0.6053 3187754 SPBio_002667 CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F10 compound treatment 0.207 -0.00963 -0.28 0.212 0.0153 0.85 0.4035 0.4522 1114 SPBio_002668 NS(=O)(=O)c1cc2c(N=C(CSCc3ccccc3)NS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F11 compound treatment 0.209 -0.00763 -0.22 0.198 0.00133 0.07 -0.1035 -0.4464 3187755 SPBio_002669 CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC2CCC(C(C)O2)N(C)C)[C@H](C)C[C@H](CC=O)[C@@H]1OC3OC(C)C(OC4CC(C)(O)C(O)C(C)O4)C(C3O)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F12 compound treatment 0.216 -6.25E-4 -0.02 0.196 -6.72E-4 -0.04 -0.039 -0.9446 1000 SPBio_002670 NS(=O)(=O)c1cc2c(NC(NS2(=O)=O)C(Cl)Cl)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F13 compound treatment 0.222 0.00537 0.15 0.201 0.00433 0.24 0.2789 0.9778 3069580 SPBio_002671 C[N+]1(C)CCC(C1)OC(=O)C(O)(C2CCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F14 compound treatment 0.207 -0.00963 -0.28 0.195 -0.00167 -0.09 -0.2616 -0.8945 1052436 SPBio_002672 CCN(CC)CCc1nc(no1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F15 compound treatment 0.234 0.0174 0.5 0.211 0.0143 0.79 0.9147 0.9755 3069581 SPBio_002673 Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F16 compound treatment 0.204 -0.0126 -0.36 0.191 -0.00567 -0.31 -0.4792 -0.9973 1397 SPBio_002674 CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F17 compound treatment 0.211 -0.00563 -0.16 0.202 0.00533 0.29 0.0938 0.2788 3187756 SPBio_002675 CC[C@]1(CC[C@@H](O1)[C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@H](O3)[C@@H](C)[C@@H](OC)C(C)C(=O)O)O2)[C@@H]4O[C@H](C[C@@H]4C)[C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F18 compound treatment 0.228 0.0114 0.33 0.212 0.0153 0.85 0.8315 0.9145 3187885 SPBio_002676 CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@](O)(CC)[C@H](C)O2)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc3ccc(C)c(O)c3C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F19 compound treatment 0.211 -0.00563 -0.16 0.202 0.00533 0.29 0.0938 0.2788 4338 SPBio_002677 CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F20 compound treatment 0.202 -0.0146 -0.42 0.191 -0.00567 -0.31 -0.52 -0.9894 1519 SPBio_002678 CC1(C)OC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F21 compound treatment 0.227 0.0104 0.3 0.204 0.00733 0.41 0.4981 0.9888 3069582 SPBio_002679 C[C@@]1(O)CCOC(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F22 compound treatment 0.191 -0.0256 -0.74 0.18 -0.0167 -0.92 -1.1745 -0.9939 852 SPBio_002680 CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F23 mock treatment 0.213 -0.00363 -0.1 0.208 0.0113 0.63 0.3693 0.5812 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 F24 mock treatment 0.207 -0.00963 -0.28 0.183 -0.0137 -0.76 -0.7311 -0.9073 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G01 mock treatment 0.209 -0.00763 -0.22 0.195 -0.00167 -0.09 -0.2208 -0.9261 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G02 mock treatment 0.204 -0.0126 -0.36 0.193 -0.00367 -0.2 -0.401 -0.9621 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G03 compound treatment 0.202 -0.0146 -0.42 0.192 -0.00467 -0.26 -0.4809 -0.9724 1000946 SPBio_002681 COc1ccc(CC2N(C)CCc3cc(OC)c(OC)cc23)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G04 compound treatment 0.204 -0.0126 -0.36 0.195 -0.00167 -0.09 -0.3227 -0.8595 3129 SPBio_002682 CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G05 compound treatment 0.197 -0.0196 -0.57 0.191 -0.00567 -0.31 -0.6219 -0.9614 3054974 SPBio_002683 COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G06 compound treatment 0.203 -0.0136 -0.39 0.193 -0.00367 -0.2 -0.4214 -0.953 1025381 SPBio_002684 COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G07 compound treatment 0.207 -0.00963 -0.28 0.196 -6.72E-4 -0.04 -0.2225 -0.7948 3189573 SPBio_002685 COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)C3C[C@@H]21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G08 compound treatment 0.204 -0.0126 -0.36 0.201 0.00433 0.24 -0.088 -0.202 3187622 SPBio_002686 CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C2[C@H](OC(=O)C)C5(OCO[C@]65C[C@H](OC)C7C[C@]4(O)C6[C@H]7OC)[C@@H]13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G09 compound treatment 0.214 -0.00263 -0.08 0.199 0.00233 0.13 0.0376 0.2516 915 SPBio_002687 OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G10 compound treatment 0.204 -0.0126 -0.36 0.199 0.00233 0.13 -0.1662 -0.4306 1182082 SPBio_002688 Cn1c(cc(=O)c2ccccc12)c3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G11 compound treatment 0.204 -0.0126 -0.36 0.198 0.00133 0.07 -0.2054 -0.5532 1056553 SPBio_002689 CN1CCC23C4Nc5ccccc5C3(CCN4C)C1Nc6ccccc62 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G12 compound treatment 0.207 -0.00963 -0.28 0.191 -0.00567 -0.31 -0.4181 -0.9981 3069539 SPBio_002690 CN1CCC2=C[C@@H](O)[C@@H]3OC(=O)c4cc5OCOc5cc4C3[C@@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G13 compound treatment 0.202 -0.0146 -0.42 0.204 0.00733 0.41 -0.0114 -0.0194 3069519 SPBio_002691 COc1ccc(cc1OC)C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G14 compound treatment 0.21 -0.00663 -0.19 0.209 0.0123 0.68 0.3473 0.4903 3187623 SPBio_002692 CC=C(C)C(=O)OC1[C@H](OC(=O)C)C2(CO)[C@H](O)C[C@]3(C)C(=CCC4C5(C)CCC(OC6OC([C@H](O[C@H]7OC(CO)[C@H](O)[C@H](O)C7O)[C@H](O)C6O[C@H]8OC(CO)[C@H](O)[C@H](O)C8O)C(=O)O)[C@](C)(CO)C5CCC43C)C2CC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G15 compound treatment 0.202 -0.0146 -0.42 0.197 3.28E-4 0.02 -0.2852 -0.6761 2060325 SPBio_002693 COc1ccc2C[C@@H]3N(C)CCc4cc(OC)c(OC)c(c34)-c2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G16 compound treatment 0.242 0.0254 0.73 0.234 0.0373 2.07 1.9776 0.9026 829 SPBio_002694 CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G17 compound treatment 0.202 -0.0146 -0.42 0.196 -6.72E-4 -0.04 -0.3244 -0.7665 1076 SPBio_002695 Cc1cccc(C)c1NC2=NCCCS2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G18 compound treatment 0.203 -0.0136 -0.39 0.19 -0.00667 -0.37 -0.5387 -0.9995 1115322 SPBio_002696 COc1ccn(C)c(=O)c1C#N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G19 compound treatment 0.203 -0.0136 -0.39 0.195 -0.00167 -0.09 -0.3431 -0.8504 3179848 SPBio_002697 C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G20 compound treatment 0.189 -0.0276 -0.8 0.179 -0.0177 -0.98 -1.2544 -0.9948 3069540 SPBio_002698 CCN1C[C@]2(COC)CC[C@H](O)[C@]3(C4C[C@H]5C(OC)C4[C@](O)(C[C@H]5OC)C6(O)C(OC)C32)[C@H]16 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G21 compound treatment 0.185 -0.0316 -0.91 0.177 -0.0197 -1.09 -1.4142 -0.9961 1737132 SPBio_002699 COc1cc-2c(CC3N(C)CCc4cc(O)c(OC)c2c34)cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G22 compound treatment 0.203 -0.0136 -0.39 0.191 -0.00567 -0.31 -0.4996 -0.9938 3187624 SPBio_002700 C/C=C\1/C[N@@+]2(C)CCC34[C@@H]2C[C@@H]1C(=C4Nc5ccccc53)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G23 mock treatment 0.201 -0.0156 -0.45 0.193 -0.00367 -0.2 -0.4621 -0.9353 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 G24 mock treatment 0.206 -0.0106 -0.31 0.192 -0.00467 -0.26 -0.3993 -0.9964 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H01 mock treatment 0.227 0.0104 0.3 0.191 -0.00567 -0.31 -0.0105 -0.0241 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H02 mock treatment 0.199 -0.0176 -0.51 0.184 -0.0127 -0.7 -0.855 -0.9875 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H03 compound treatment 0.196 -0.0206 -0.59 0.195 -0.00167 -0.09 -0.4858 -0.8074 3480633 SPBio_002701 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4CCCO4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H04 compound treatment 0.197 -0.0196 -0.57 0.196 -6.72E-4 -0.04 -0.4263 -0.752 1452 SPBio_002702 CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H05 compound treatment 0.253 0.0364 1.05 0.217 0.0203 1.12 1.5367 0.9994 1404 SPBio_002703 Nc1ccc(N=Nc2ccccc2)c(N)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H06 compound treatment 0.201 -0.0156 -0.45 0.19 -0.00667 -0.37 -0.5795 -0.9951 1189 SPBio_002704 CO[C@]1(NC(=O)Cc2cccs2)[C@H]3SCC(=C(N3C1=O)C(=O)O)COC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H07 compound treatment 0.204 -0.0126 -0.36 0.195 -0.00167 -0.09 -0.3227 -0.8595 1451 SPBio_002705 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H08 compound treatment 0.198 -0.0186 -0.54 0.19 -0.00667 -0.37 -0.6406 -0.9833 1000080 SPBio_002706 ClCCNP1(=O)OCCCN1CCCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H09 compound treatment 0.205 -0.0116 -0.34 0.192 -0.00467 -0.26 -0.4197 -0.9918 1438 SPBio_002707 CC(C(=O)O)c1cccc(Oc2ccccc2)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H10 compound treatment 0.179 -0.0376 -1.08 0.175 -0.0217 -1.2 -1.6147 -0.9987 3187886 SPBio_002708 CO[C@@H]1[C@H](OC(=O)N)C(O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H11 compound treatment 0.195 -0.0216 -0.62 0.197 3.28E-4 0.02 -0.4279 -0.6862 963 SPBio_002709 CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H12 compound treatment 0.195 -0.0216 -0.62 0.186 -0.0107 -0.59 -0.8583 -0.9996 1232 SPBio_002710 OC1=C(O)C(=O)C(=C(O)C1=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H13 compound treatment 0.165 -0.0516 -1.49 0.168 -0.0287 -1.59 -2.1739 -0.9995 1138 SPBio_002711 CC/C(=C(/CC)\c1ccc(O)cc1)/c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H14 compound treatment 0.206 -0.0106 -0.31 0.188 -0.00867 -0.48 -0.5558 -0.9765 1029 SPBio_002712 CC(C(=O)O)c1ccc(cc1)N2Cc3ccccc3C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H15 compound treatment 0.234 0.0174 0.5 0.223 0.0263 1.46 1.3842 0.8986 3057880 SPBio_002713 COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H16 compound treatment 0.212 -0.00463 -0.13 0.198 0.00133 0.07 -0.0423 -0.278 1276 SPBio_002714 CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@]43C)C(=O)O)OC(=O)CCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H17 compound treatment 0.201 -0.0156 -0.45 0.197 3.28E-4 0.02 -0.3056 -0.6781 3187757 SPBio_002715 NCC1OC(OC2C(N)CC(N)C(O)C2O[C@@H]3O[C@H](CO)[C@H](O)C3O)C(N)C(O)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H18 compound treatment 0.199 -0.0176 -0.51 0.189 -0.00767 -0.42 -0.6594 -0.996 3187887 SPBio_002716 CC(CN(C(=O)C)c1c(I)cc(I)c(N)c1I)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H19 compound treatment 0.202 -0.0146 -0.42 0.188 -0.00867 -0.48 -0.6374 -0.9979 1094620 SPBio_002717 CC(C[N+](C)(C)C)OC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H20 compound treatment 0.192 -0.0246 -0.71 0.193 -0.00367 -0.2 -0.6455 -0.8744 1670 SPBio_002718 Nc1nc2n(COC(CO)CO)cnc2c(=O)[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H21 compound treatment 0.204 -0.0126 -0.36 0.19 -0.00667 -0.37 -0.5183 -1.0 1246 SPBio_002719 CC[N+]1(C)CCCC(C1)OC(=O)C(O)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H22 compound treatment 0.199 -0.0176 -0.51 0.189 -0.00767 -0.42 -0.6594 -0.996 727 SPBio_002720 CCN(CC)C(C)CN1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H23 mock treatment 0.207 -0.00963 -0.28 0.194 -0.00267 -0.15 -0.3007 -0.9566 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 H24 mock treatment 0.202 -0.0146 -0.42 0.199 0.00233 0.13 -0.207 -0.4696 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I01 mock treatment 0.239 0.0224 0.64 0.2 0.00333 0.18 0.5862 0.8741 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I02 mock treatment 0.203 -0.0136 -0.39 0.198 0.00133 0.07 -0.2257 -0.565 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I03 compound treatment 0.188 -0.0286 -0.83 0.186 -0.0107 -0.59 -1.0009 -0.9865 3069520 SPBio_002721 COc1ccc2CC3N(CCc4cc(OC)c(O)cc34)Cc2c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I04 compound treatment 0.201 -0.0156 -0.45 0.196 -6.72E-4 -0.04 -0.3447 -0.7629 3069541 SPBio_002722 C[C@H]1[C@H]2[C@H](OC1=O)[C@H]3C(=CC(=O)C3=C(C)C[C@@H]2O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I05 compound treatment 0.198 -0.0186 -0.54 0.202 0.00533 0.29 -0.1711 -0.2794 3069521 SPBio_002723 CCC1[C@@H](O)N2C3C[C@@]45[C@H](O)C3C1CC2[C@@H]5N(C)c6ccccc64 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I06 compound treatment 0.204 -0.0126 -0.36 0.193 -0.00367 -0.2 -0.401 -0.9621 3187625 SPBio_002724 CC[N+]1(C)C2CCC1CC(C2)OC(=O)[C@H]3CCC(C(=O)OC4CC5CCC(C4)[N+]5(C)CC)(c6ccccc6)c7ccccc37 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I07 compound treatment 0.205 -0.0116 -0.34 0.189 -0.00767 -0.42 -0.5371 -0.9931 1539 SPBio_002725 C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I08 compound treatment 0.207 -0.00963 -0.28 0.205 0.00833 0.46 0.1297 0.2411 3173628 SPBio_002726 CN1C(C)(C)CCCC1(C)C.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I09 compound treatment 0.213 -0.00363 -0.1 0.202 0.00533 0.29 0.1346 0.4303 3069522 SPBio_002727 COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I10 compound treatment 0.209 -0.00763 -0.22 0.199 0.00233 0.13 -0.0643 -0.2525 3069542 SPBio_002728 COC(C)C(O)(C(C)C)C(=O)OCC1=CCN2CC[C@H](O)[C@H]21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I11 compound treatment 0.209 -0.00763 -0.22 0.197 3.28E-4 0.02 -0.1426 -0.6465 3100 SPBio_002729 COc1c2OCOc2cc3CCN(C)Cc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I12 compound treatment 0.209 -0.00763 -0.22 0.202 0.00533 0.29 0.053 0.1443 3487155 SPBio_002730 C1CNC2C(C1)C3CCC2C4N3CCc5c4[nH]c6ccccc56 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I13 compound treatment 0.185 -0.0316 -0.91 0.179 -0.0177 -0.98 -1.3359 -0.9994 3189574 SPBio_002731 O[C@H]([C@@H]1CC2CCN1C[C@@H]2C=C)c3ccnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I14 compound treatment 0.211 -0.00563 -0.16 0.195 -0.00167 -0.09 -0.1801 -0.9646 3069543 SPBio_002732 O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@@H](C32)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I15 compound treatment 0.191 -0.0256 -0.74 0.179 -0.0177 -0.98 -1.2137 -0.9904 1039 SPBio_002733 CC[C@]1(CCCN2CCc3c4[C@@H]21)CC(=O)n4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I16 compound treatment 0.201 -0.0156 -0.45 0.178 -0.0187 -1.03 -1.049 -0.9308 3187744 SPBio_002734 CCN1C[C@]2(C)CC[C@H](O)C3(C4C[C@H]5C(O)C4[C@](O)(C[C@@H]5OC)C6CC32)[C@H]61 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I17 compound treatment 0.179 -0.0376 -1.08 0.177 -0.0197 -1.09 -1.5365 -1.0 3069523 SPBio_002735 O[C@@H]([C@H]1CC2CCN1C[C@H]2C=C)c3ccnc4ccccc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I18 compound treatment 0.215 -0.00163 -0.05 0.207 0.0103 0.57 0.3709 0.647 3187745 SPBio_002736 C[C@@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I19 compound treatment 0.208 -0.00863 -0.25 0.186 -0.0107 -0.59 -0.5933 -0.9261 3189575 SPBio_002737 N[C@H](CCONC(=N)N)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I20 compound treatment 0.2 -0.0166 -0.48 0.203 0.00633 0.35 -0.0913 -0.1538 3069544 SPBio_002738 CO[C@@H]1C=C2CCN(C)[C@@H]2C3[C@H]1OC(=O)c4cc5OCOc5cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I21 compound treatment 0.194 -0.0226 -0.65 0.185 -0.0117 -0.65 -0.9178 -1.0 1530 SPBio_002739 COc1ccc2c3CCN=C(C)c3[nH]c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I22 compound treatment 0.202 -0.0146 -0.42 0.188 -0.00867 -0.48 -0.6374 -0.9979 3187746 SPBio_002740 CCN1C[C@]2(C)CC[C@H](O)C3(C2CC4[C@H]13)C5C[C@H](O)C6C[C@]45[C@H](O)C6=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I23 mock treatment 0.212 -0.00463 -0.13 0.192 -0.00467 -0.26 -0.2771 -0.9525 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 I24 mock treatment 0.232 0.0154 0.44 0.201 0.00433 0.24 0.4827 0.9582 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J01 mock treatment 0.223 0.00637 0.18 0.197 3.28E-4 0.02 0.1428 0.7732 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J02 mock treatment 0.201 -0.0156 -0.45 0.182 -0.0147 -0.81 -0.8925 -0.9614 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J03 compound treatment 0.204 -0.0126 -0.36 0.193 -0.00367 -0.2 -0.401 -0.9621 1429 SPBio_002741 CCCCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J04 compound treatment 0.2 -0.0166 -0.48 0.194 -0.00267 -0.15 -0.4434 -0.8842 3187888 SPBio_002742 O=C1OC2(C[C@H]3C=CC2=C1)[C@H]4CCCCN34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J05 compound treatment 0.198 -0.0186 -0.54 0.188 -0.00867 -0.48 -0.7189 -0.9984 867 SPBio_002743 Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J06 compound treatment 0.194 -0.0226 -0.65 0.182 -0.0147 -0.81 -1.0351 -0.9941 3044756 SPBio_002744 CC(CN(C)C)CN1c2ccccc2Sc3ccccc13.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J07 compound treatment 0.201 -0.0156 -0.45 0.194 -0.00267 -0.15 -0.423 -0.8924 1001 SPBio_002745 CN(C)CCOC(=O)COc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J08 compound treatment 0.195 -0.0216 -0.62 0.191 -0.00567 -0.31 -0.6626 -0.9496 3187889 SPBio_002746 CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J09 compound treatment 0.199 -0.0176 -0.51 0.195 -0.00167 -0.09 -0.4246 -0.8224 3069584 SPBio_002747 [O-][N+](=O)c1ccc(/C=N/N2CC(CN3CCOCC3)OC2=O)o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J10 compound treatment 0.197 -0.0196 -0.57 0.182 -0.0147 -0.81 -0.974 -0.9844 1057 SPBio_002748 OC(CCN1CCCC1)(C2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J11 compound treatment 0.209 -0.00763 -0.22 0.191 -0.00567 -0.31 -0.3773 -0.9848 837 SPBio_002749 CCOc1ccc2NC(C)(C)C=C(C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J12 compound treatment 0.198 -0.0186 -0.54 0.183 -0.0137 -0.76 -0.9145 -0.9859 3069693 SPBio_002750 CN(C)CCCO[C@H]1[C@H](OC2OC(C)(C)O[C@@H]12)C(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J13 compound treatment 0.191 -0.0256 -0.74 0.18 -0.0167 -0.92 -1.1745 -0.9939 2575 SPBio_002751 CCS(=O)(=O)CCn1c(C)ncc1[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J14 compound treatment 0.194 -0.0226 -0.65 0.188 -0.00867 -0.48 -0.8004 -0.9886 2710 SPBio_002752 COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(O)C#C)[C@@H]3CCc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J15 compound treatment 0.196 -0.0206 -0.59 0.189 -0.00767 -0.42 -0.7205 -0.9864 3187758 SPBio_002753 NC(=N)NCC1COC2(CCCCC2)O1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J16 compound treatment 0.194 -0.0226 -0.65 0.18 -0.0167 -0.92 -1.1134 -0.9856 3452 SPBio_002754 CC(C)(C)NC[C@H](O)COc1cccc2C(=O)CCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J17 compound treatment 0.195 -0.0216 -0.62 0.187 -0.00967 -0.54 -0.8191 -0.9971 3060003 SPBio_002755 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@H](O)C3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J18 compound treatment 0.201 -0.0156 -0.45 0.183 -0.0137 -0.76 -0.8534 -0.9693 3487254 SPBio_002756 CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J19 compound treatment 0.2 -0.0166 -0.48 0.189 -0.00767 -0.42 -0.639 -0.9982 1094 SPBio_002757 COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J20 compound treatment 0.211 -0.00563 -0.16 0.197 3.28E-4 0.02 -0.1018 -0.6241 3069696 SPBio_002758 CN(C)[C@H]1C2CC3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCN4CCCC4)C(=O)c5c(O)cccc5[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J21 compound treatment 0.203 -0.0136 -0.39 0.189 -0.00767 -0.42 -0.5779 -0.9992 888 SPBio_002759 CC(C)[N+](C)(CCC(C(=O)N)(c1ccccc1)c2ccccc2)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J22 compound treatment 0.201 -0.0156 -0.45 0.185 -0.0117 -0.65 -0.7751 -0.9845 1405 SPBio_002760 C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc34)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J23 mock treatment 0.195 -0.0216 -0.62 0.186 -0.0107 -0.59 -0.8583 -0.9996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 J24 mock treatment 0.206 -0.0106 -0.31 0.192 -0.00467 -0.26 -0.3993 -0.9964 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K01 mock treatment 0.217 3.75E-4 0.01 0.198 0.00133 0.07 0.0596 0.8025 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K02 mock treatment 0.215 -0.00163 -0.05 0.206 0.00933 0.52 0.3318 0.6403 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K03 compound treatment 0.209 -0.00763 -0.22 0.204 0.00733 0.41 0.1313 0.2847 1578 SPBio_002761 CC1=NCCc2c1[nH]c3cc(O)ccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K04 compound treatment 0.212 -0.00463 -0.13 0.2 0.00333 0.18 0.0359 0.1581 3187747 SPBio_002762 COc1cc(ccc1O)C(=O)OC2CC3CCC(C2)N3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K05 compound treatment 0.185 -0.0316 -0.91 0.172 -0.0247 -1.37 -1.6098 -0.9807 1043296 SPBio_002763 Cc1nccc2c3ccc(O)cc3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K06 compound treatment 0.209 -0.00763 -0.22 0.203 0.00633 0.35 0.0922 0.223 3187748 SPBio_002764 CC(=O)O[C@H]1C2[C@]3([C@H]4[C@@H]5[C@@H](O)[C@@H]1C(=C)CC52CC6C37)[C@H](OC(=O)C)[C@H](C[C@@]7(C)CN46)OC(=O)c8ccccc8 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K07 compound treatment 0.181 -0.0356 -1.03 0.172 -0.0247 -1.37 -1.6913 -0.9901 297849 SPBio_002765 COc1ccc2c(c1)[nH]c3c(C)nccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K08 compound treatment 0.198 -0.0186 -0.54 0.196 -6.72E-4 -0.04 -0.4059 -0.7543 1047 SPBio_002766 CN(C)CCCN1c2ccccc2Sc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K09 compound treatment 0.165 -0.0516 -1.49 0.172 -0.0247 -1.37 -2.0174 -0.9991 2057 SPBio_002767 Cc1c2[nH]c3ccccc3c2c(C)c4cnccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K10 compound treatment 0.21 -0.00663 -0.19 0.198 0.00133 0.07 -0.0831 -0.406 1177 SPBio_002768 Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K11 compound treatment 0.207 -0.00963 -0.28 0.193 -0.00367 -0.2 -0.3398 -0.9883 3069524 SPBio_002769 O=C1C=CC(=O)c2c1ccc3c2ccc4ccccc43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K12 compound treatment 0.228 0.0114 0.33 0.21 0.0133 0.74 0.7533 0.9334 1463 SPBio_002770 COc1ccc(cc1)c2cc(=O)c3c(O)cc(O)cc3o2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K13 compound treatment 0.183 -0.0336 -0.97 0.178 -0.0187 -1.03 -1.4158 -0.9995 3189576 SPBio_002771 CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc2ccccc2[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K14 compound treatment 0.209 -0.00763 -0.22 0.196 -6.72E-4 -0.04 -0.1817 -0.8152 1424515 SPBio_002772 CCN1C(=O)NC(C1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K15 compound treatment 0.197 -0.0196 -0.57 0.191 -0.00567 -0.31 -0.6219 -0.9614 1494 SPBio_002773 C1CN(CCN1)c2ccc3ccccc3n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K16 compound treatment 0.206 -0.0106 -0.31 0.194 -0.00267 -0.15 -0.3211 -0.9442 3069570 SPBio_002774 C[C@@]12CCC3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K17 compound treatment 0.204 -0.0126 -0.36 0.193 -0.00367 -0.2 -0.401 -0.9621 3069525 SPBio_002775 C1CCN2C[C@@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K18 compound treatment 0.205 -0.0116 -0.34 0.193 -0.00367 -0.2 -0.3806 -0.9713 1444 SPBio_002776 C1CN=C(N1)C2CCCc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K19 compound treatment 0.198 -0.0186 -0.54 0.198 0.00133 0.07 -0.3276 -0.6047 3043 SPBio_002777 C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C)C(=O)COC(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K20 compound treatment 0.159 -0.0576 -1.66 0.171 -0.0257 -1.42 -2.1788 -0.997 1070 SPBio_002778 CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K21 compound treatment 0.187 -0.0296 -0.85 0.183 -0.0137 -0.76 -1.1387 -0.9982 1035065 SPBio_002779 Cc1nccc2c3ccccc3[nH]c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K22 compound treatment 0.205 -0.0116 -0.34 0.193 -0.00367 -0.2 -0.3806 -0.9713 1000312 SPBio_002780 CO[C@]1(NC(=O)CSCC#N)[C@H]2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K23 mock treatment 0.189 -0.0276 -0.8 0.186 -0.0107 -0.59 -0.9806 -0.9892 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 K24 mock treatment 0.214 -0.00263 -0.08 0.194 -0.00267 -0.15 -0.158 -0.9516 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L01 mock treatment 0.209 -0.00763 -0.22 0.195 -0.00167 -0.09 -0.2208 -0.9261 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L02 mock treatment 0.207 -0.00963 -0.28 0.202 0.00533 0.29 0.0123 0.0303 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L03 compound treatment 0.201 -0.0156 -0.45 0.206 0.00933 0.52 0.0465 0.0679 3187759 SPBio_002781 CCC(=O)OCC(=O)C1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L04 compound treatment 0.207 -0.00963 -0.28 0.194 -0.00267 -0.15 -0.3007 -0.9566 712 SPBio_002782 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L05 compound treatment 0.206 -0.0106 -0.31 0.183 -0.0137 -0.76 -0.7515 -0.9208 1499 SPBio_002783 Cc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L06 compound treatment 0.198 -0.0186 -0.54 0.192 -0.00467 -0.26 -0.5624 -0.9439 3187892 SPBio_002784 C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H](N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2C(=O)c4c(O)cccc14)O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L07 compound treatment 0.199 -0.0176 -0.51 0.197 3.28E-4 0.02 -0.3464 -0.6814 3069624 SPBio_002785 CC[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC[C@@]1(O)C#C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L08 compound treatment 0.162 -0.0546 -1.57 0.164 -0.0327 -1.81 -2.3916 -0.9976 1000323 SPBio_002786 N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L09 compound treatment 0.206 -0.0106 -0.31 0.196 -6.72E-4 -0.04 -0.2428 -0.7872 3187760 SPBio_002787 CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L10 compound treatment 0.21 -0.00663 -0.19 0.197 3.28E-4 0.02 -0.1222 -0.6371 3187893 SPBio_002788 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)/[C@H](C)[C@@H](O)[C@]1(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L11 compound treatment 0.205 -0.0116 -0.34 0.2 0.00333 0.18 -0.1067 -0.2791 934 SPBio_002789 Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L12 compound treatment 0.181 -0.0356 -1.03 0.176 -0.0207 -1.14 -1.5348 -0.9986 1000270 SPBio_002790 CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L13 compound treatment 0.205 -0.0116 -0.34 0.192 -0.00467 -0.26 -0.4197 -0.9918 896 SPBio_002791 COc1ccccc1OCC(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L14 compound treatment 0.193 -0.0236 -0.68 0.189 -0.00767 -0.42 -0.7817 -0.9741 865 SPBio_002792 Cc1ccc(cc1)C(=O)c2ccc(CC(=O)O)n2C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L15 compound treatment 0.155 -0.0616 -1.78 0.156 -0.0407 -2.25 -2.8472 -0.9931 1324 SPBio_002793 CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L16 compound treatment 0.198 -0.0186 -0.54 0.186 -0.0107 -0.59 -0.7971 -0.9989 3069698 SPBio_002794 CC(C)(C)NC[C@@H](O)COc1cccc2C(=O)CCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L17 compound treatment 0.204 -0.0126 -0.36 0.196 -6.72E-4 -0.04 -0.2836 -0.7753 1338 SPBio_002795 CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L18 compound treatment 0.183 -0.0336 -0.97 0.179 -0.0177 -0.98 -1.3767 -1.0 1215118 SPBio_002796 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)C4COc5ccccc5O4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L19 compound treatment 0.203 -0.0136 -0.39 0.198 0.00133 0.07 -0.2257 -0.565 1533 SPBio_002797 Cc1cc(CC(=O)O)n(C)c1C(=O)c2ccc(Cl)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L20 compound treatment 0.214 -0.00263 -0.08 0.204 0.00733 0.41 0.2332 0.5654 1736 SPBio_002798 CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L21 compound treatment 0.191 -0.0256 -0.74 0.19 -0.00667 -0.37 -0.7833 -0.9486 956 SPBio_002799 CCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L22 compound treatment 0.2 -0.0166 -0.48 0.189 -0.00767 -0.42 -0.639 -0.9982 3069699 SPBio_002800 C[C@@H]1NC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L23 mock treatment 0.203 -0.0136 -0.39 0.191 -0.00567 -0.31 -0.4996 -0.9938 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 L24 mock treatment 0.215 -0.00163 -0.05 0.199 0.00233 0.13 0.058 0.4229 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M01 mock treatment 0.216 -6.25E-4 -0.02 0.197 3.28E-4 0.02 1.0E-4 0.0035 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M02 mock treatment 0.211 -0.00563 -0.16 0.199 0.00233 0.13 -0.0236 -0.1138 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M03 compound treatment 0.209 -0.00763 -0.22 0.199 0.00233 0.13 -0.0643 -0.2525 1048750 SPBio_002801 COc1ccc2[nH]c3C(=NCCc3c2c1)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M04 compound treatment 0.209 -0.00763 -0.22 0.201 0.00433 0.24 0.0139 0.0428 1005 SPBio_002802 OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M05 compound treatment 0.212 -0.00463 -0.13 0.191 -0.00567 -0.31 -0.3162 -0.9273 3069526 SPBio_002803 C[N+]1(C)CCC[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M06 compound treatment 0.205 -0.0116 -0.34 0.193 -0.00367 -0.2 -0.3806 -0.9713 1603 SPBio_002804 OC(=O)CCC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M07 compound treatment 0.204 -0.0126 -0.36 0.183 -0.0137 -0.76 -0.7922 -0.9437 2709 SPBio_002805 Cc1ncc(CO)c(CO)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M08 compound treatment 0.216 -6.25E-4 -0.02 0.198 0.00133 0.07 0.0392 0.5184 907320 SPBio_002806 CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(c3ccccc3)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M09 compound treatment 0.207 -0.00963 -0.28 0.184 -0.0127 -0.7 -0.6919 -0.9177 3189578 SPBio_002807 O=c1cccc2[C@@H]3CNCC(C3)Cn21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M10 compound treatment 0.203 -0.0136 -0.39 0.194 -0.00267 -0.15 -0.3822 -0.9109 955 SPBio_002808 CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M11 compound treatment 0.197 -0.0196 -0.57 0.191 -0.00567 -0.31 -0.6219 -0.9614 1039072 SPBio_002809 CN1C2CCCC1CC(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M12 compound treatment 0.182 -0.0346 -1.0 0.179 -0.0177 -0.98 -1.3971 -0.9999 1286 SPBio_002810 Cc1cc(ccc1OCCOCC[N+](C)(C)Cc2ccccc2)C(C)(C)CC(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M13 compound treatment 0.199 -0.0176 -0.51 0.182 -0.0147 -0.81 -0.9332 -0.9745 3189579 SPBio_002811 CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M14 compound treatment 0.204 -0.0126 -0.36 0.198 0.00133 0.07 -0.2054 -0.5532 863 SPBio_002812 CN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M15 compound treatment 0.201 -0.0156 -0.45 0.191 -0.00567 -0.31 -0.5404 -0.9844 3069527 SPBio_002813 Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)cnc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M16 compound treatment 0.2 -0.0166 -0.48 0.193 -0.00367 -0.2 -0.4825 -0.927 1441 SPBio_002814 CN1CCC(CC1)OC(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M17 compound treatment 0.192 -0.0246 -0.71 0.19 -0.00667 -0.37 -0.7629 -0.9536 3189580 SPBio_002815 C[C@@H]1NCCc2cc(O)c(O)cc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M18 compound treatment 0.182 -0.0346 -1.0 0.182 -0.0147 -0.81 -1.2797 -0.9948 1373 SPBio_002816 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M19 compound treatment 0.203 -0.0136 -0.39 0.201 0.00433 0.24 -0.1084 -0.2356 1014994 SPBio_002817 CN(C)Cc1c[nH]c2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M20 compound treatment 0.202 -0.0146 -0.42 0.186 -0.0107 -0.59 -0.7156 -0.9863 1012 SPBio_002818 Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M21 compound treatment 0.186 -0.0306 -0.88 0.181 -0.0157 -0.87 -1.2373 -1.0 3189581 SPBio_002819 CCCCc1cc2ccccc2c(OCCN(C)C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M22 compound treatment 0.199 -0.0176 -0.51 0.187 -0.00967 -0.54 -0.7376 -0.9997 2117332 SPBio_002820 C[C@@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C=O)[C@@]2(O)CC[C@@H]1C5=CC(=O)OC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M23 mock treatment 0.2 -0.0166 -0.48 0.187 -0.00967 -0.54 -0.7172 -0.9985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 M24 mock treatment 0.213 -0.00363 -0.1 0.192 -0.00467 -0.26 -0.2567 -0.9206 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N01 mock treatment 0.217 3.75E-4 0.01 0.206 0.00933 0.52 0.3726 0.7218 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N02 mock treatment 0.2 -0.0166 -0.48 0.187 -0.00967 -0.54 -0.7172 -0.9985 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N03 compound treatment 0.195 -0.0216 -0.62 0.195 -0.00167 -0.09 -0.5062 -0.8033 3069627 SPBio_002821 CCC(=O)OC1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)CCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N04 compound treatment 0.199 -0.0176 -0.51 0.186 -0.0107 -0.59 -0.7767 -0.9972 1764 SPBio_002822 NCC1(CC(=O)O)CCCCC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N05 compound treatment 0.201 -0.0156 -0.45 0.186 -0.0107 -0.59 -0.736 -0.9911 1001531 SPBio_002823 COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](O)c4cc5OCOc5cc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N06 compound treatment 0.129 -0.0876 -2.53 0.123 -0.0737 -4.08 -4.6682 -0.9735 1694 SPBio_002824 Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N07 compound treatment 0.205 -0.0116 -0.34 0.194 -0.00267 -0.15 -0.3415 -0.9324 877 SPBio_002825 CC(C)(Oc1ccc(Cl)cc1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N08 compound treatment 0.195 -0.0216 -0.62 0.186 -0.0107 -0.59 -0.8583 -0.9996 2764 SPBio_002826 CC(O)(P(=O)(O)O)P(=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N09 compound treatment 0.205 -0.0116 -0.34 0.19 -0.00667 -0.37 -0.498 -0.9988 917 SPBio_002827 NS(=O)(=O)c1cc2c(NC(Cc3ccccc3)NS2(=O)=O)cc1C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N10 compound treatment 0.194 -0.0226 -0.65 0.192 -0.00467 -0.26 -0.6439 -0.9179 3069700 SPBio_002828 C[C@H]1NC(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N11 compound treatment 0.215 -0.00163 -0.05 0.214 0.0173 0.96 0.6448 0.6718 1481 SPBio_002829 Oc1c(Cc2c(O)c3ccccc3oc2=O)c(=O)oc4ccccc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N12 compound treatment 0.209 -0.00763 -0.22 0.206 0.00933 0.52 0.2095 0.3735 1000094 SPBio_002830 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N13 compound treatment 0.199 -0.0176 -0.51 0.187 -0.00967 -0.54 -0.7376 -0.9997 3092 SPBio_002831 Cn1ccnc1S 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N14 compound treatment 0.197 -0.0196 -0.57 0.183 -0.0137 -0.76 -0.9349 -0.9897 3187895 SPBio_002832 Nc1ncn(C2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N15 compound treatment 0.206 -0.0106 -0.31 0.204 0.00733 0.41 0.0702 0.1381 1043 SPBio_002833 O[Hg]c1c(O)c(Br)cc2c(c3ccccc3C(=O)O)c4cc(Br)c(=O)cc4oc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N16 compound treatment 0.191 -0.0256 -0.74 0.177 -0.0197 -1.09 -1.2919 -0.9822 3187896 SPBio_002834 NCC1OC(O[C@@H]2C(O)[C@H](OC3C(O)C(N)CC(N)C3OC4OC(CO)C(O)C(O)C4N)O[C@@H]2CO)C(N)C(O)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N17 compound treatment 0.192 -0.0246 -0.71 0.192 -0.00467 -0.26 -0.6847 -0.9064 3187761 SPBio_002835 CC(CNC1CCCCC1)OC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N18 compound treatment 0.201 -0.0156 -0.45 0.182 -0.0147 -0.81 -0.8925 -0.9614 1267 SPBio_002836 CC(=O)Nc1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N19 compound treatment 0.204 -0.0126 -0.36 0.198 0.00133 0.07 -0.2054 -0.5532 793 SPBio_002837 CCN(CC)CCOC(=O)C(C1CCCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N20 compound treatment 0.194 -0.0226 -0.65 0.179 -0.0177 -0.98 -1.1525 -0.9806 1604 SPBio_002838 OC(=O)c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N21 compound treatment 0.199 -0.0176 -0.51 0.19 -0.00667 -0.37 -0.6202 -0.9877 2080598 SPBio_002839 C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC2CC(=O)NC(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N22 compound treatment 0.145 -0.0716 -2.06 0.148 -0.0487 -2.69 -3.364 -0.9914 2137 SPBio_002840 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccc(O)c(O)c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N23 mock treatment 0.193 -0.0236 -0.68 0.188 -0.00867 -0.48 -0.8208 -0.9853 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 N24 mock treatment 0.199 -0.0176 -0.51 0.194 -0.00267 -0.15 -0.4638 -0.8765 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O01 mock treatment 0.239 0.0224 0.64 0.215 0.0183 1.01 1.1731 0.9761 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O02 mock treatment 0.218 0.00137 0.04 0.211 0.0143 0.79 0.5886 0.7415 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O03 compound treatment 0.207 -0.00963 -0.28 0.197 3.28E-4 0.02 -0.1833 -0.6595 3382 SPBio_002841 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O04 compound treatment 0.209 -0.00763 -0.22 0.206 0.00933 0.52 0.2095 0.3735 1155 SPBio_002842 Nc1ccc(cc1)S(=O)(=O)NC(=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O05 compound treatment 0.21 -0.00663 -0.19 0.201 0.00433 0.24 0.0343 0.112 3487152 SPBio_002843 CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O06 compound treatment 0.212 -0.00463 -0.13 0.197 3.28E-4 0.02 -0.0814 -0.6053 1513 SPBio_002844 CCOC(=O)c1ccc(N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O07 compound treatment 0.202 -0.0146 -0.42 0.19 -0.00667 -0.37 -0.5591 -0.9978 2041 SPBio_002845 OC(=O)CNC(=O)C(CS)Cc1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O08 compound treatment 0.204 -0.0126 -0.36 0.204 0.00733 0.41 0.0294 0.0539 1242 SPBio_002846 CN(CS(=O)(=O)O)c1c(C)n(C)n(c2ccccc2)c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O09 compound treatment 0.195 -0.0216 -0.62 0.183 -0.0137 -0.76 -0.9756 -0.9954 1015808 SPBio_002847 Cc1cc2nc3c(=O)[nH]c(=O)nc3n(CC(O)C(O)C(O)CO)c2cc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O10 compound treatment 0.213 -0.00363 -0.1 0.194 -0.00267 -0.15 -0.1784 -0.9856 1064 SPBio_002848 [O-][N+](=O)O[C@@H]1CO[C@@H]2[C@H](CO[C@H]12)O[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O11 compound treatment 0.183 -0.0336 -0.97 0.191 -0.00567 -0.31 -0.9072 -0.8906 3189582 SPBio_002849 CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c3ccnc4ccc(OC)cc34 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O12 compound treatment 0.212 -0.00463 -0.13 0.194 -0.00267 -0.15 -0.1988 -0.9987 1668673 SPBio_002850 Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cl)nn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O13 compound treatment 0.197 -0.0196 -0.57 0.176 -0.0207 -1.14 -1.2087 -0.9473 824 SPBio_002851 CC[C@]1(CCCN2CCc3c4[C@@H]21)C[C@@](O)(C(=O)OC)n4c5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O14 compound treatment 0.202 -0.0146 -0.42 0.206 0.00933 0.52 0.0669 0.1004 1467 SPBio_002852 CCCCOc1ccc(OCCCN2CCOCC2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O15 compound treatment 0.207 -0.00963 -0.28 0.2 0.00333 0.18 -0.066 -0.1981 3069528 SPBio_002853 C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O16 compound treatment 0.207 -0.00963 -0.28 0.186 -0.0107 -0.59 -0.6137 -0.9407 3069574 SPBio_002854 CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O17 compound treatment 0.202 -0.0146 -0.42 0.182 -0.0147 -0.81 -0.8721 -0.9534 3187609 SPBio_002855 C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23CN1C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O18 compound treatment 0.222 0.00537 0.15 0.192 -0.00467 -0.26 -0.0732 -0.243 2081008 SPBio_002856 C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)C)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]4(C)C=CC(=O)C=C14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O19 compound treatment 0.197 -0.0196 -0.57 0.187 -0.00967 -0.54 -0.7784 -0.9996 3187610 SPBio_002857 CC[C@@H](C)C(=O)O[C@H]1[C@H](O)[C@H]2[C@@H](CN3C[C@@H](C)CC[C@H]3[C@@]2(C)O)C4C[C@]5(O[C@]6(O)[C@H]7[C@@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]5[C@@]41O)[C@@]7(C)CC[C@@H]6OC(=O)C(C)(O)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O20 compound treatment 0.217 3.75E-4 0.01 0.191 -0.00567 -0.31 -0.2143 -0.6823 759 SPBio_002858 CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)Cc3cccs3)C2=O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O21 compound treatment 0.202 -0.0146 -0.42 0.182 -0.0147 -0.81 -0.8721 -0.9534 3069529 SPBio_002859 C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]6(C[C@@H](O[C@@H]7OC(CO)[C@@H](O)[C@@H](O)C7O)[C@@H](O)C(CO)O6)O[C@H]8OC(C)[C@H](O)[C@H](O)C8O)N9C[C@@H](C)CC[C@H]19 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O22 compound treatment 0.205 -0.0116 -0.34 0.196 -6.72E-4 -0.04 -0.2632 -0.7808 3187749 SPBio_002860 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)COC(=O)N)\c3ccco3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O23 mock treatment 0.208 -0.00863 -0.25 0.192 -0.00467 -0.26 -0.3586 -0.9998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 O24 mock treatment 0.229 0.0124 0.36 0.194 -0.00267 -0.15 0.1477 0.3824 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P01 mock treatment 0.253 0.0364 1.05 0.241 0.0443 2.45 2.4756 0.9281 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P02 mock treatment 0.245 0.0284 0.82 0.197 3.28E-4 0.02 0.5911 0.7226 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P03 compound treatment 0.25 0.0334 0.96 0.21 0.0133 0.74 1.2016 0.9914 890 SPBio_002861 COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P04 compound treatment 0.222 0.00537 0.15 0.202 0.00533 0.29 0.318 0.9549 3069701 SPBio_002862 C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P05 compound treatment 0.199 -0.0176 -0.51 0.197 3.28E-4 0.02 -0.3464 -0.6814 244 SPBio_002863 CC[N+](C)(CC)CCC[n+]1c(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P06 compound treatment 0.218 0.00137 0.04 0.203 0.00633 0.35 0.2756 0.7822 3487261 SPBio_002864 COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P07 compound treatment 0.22 0.00337 0.1 0.203 0.00633 0.35 0.3164 0.8706 1431 SPBio_002865 Clc1ccc(cc1)C(OCCN2CCCCC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P08 compound treatment 0.219 0.00237 0.07 0.196 -6.72E-4 -0.04 0.0221 0.2838 856 SPBio_002866 Cn1c(=O)n(C)c2nc[nH]c2c1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P09 compound treatment 0.227 0.0104 0.3 0.196 -6.72E-4 -0.04 0.1852 0.6144 3187762 SPBio_002867 CC1CC(CC(C)(C)N1C)OC(=O)C(O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P10 compound treatment 0.221 0.00437 0.13 0.201 0.00433 0.24 0.2585 0.9551 1222 SPBio_002868 Cn1cnc2n(C)c(=O)[nH]c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P11 compound treatment 0.231 0.0144 0.41 0.208 0.0113 0.63 0.7362 0.9798 3383 SPBio_002869 Cc1cc(no1)C(=O)NNCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P12 compound treatment 0.216 -6.25E-4 -0.02 0.202 0.00533 0.29 0.1957 0.6627 687 SPBio_002870 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P13 compound treatment 0.235 0.0184 0.53 0.203 0.00633 0.35 0.6221 0.9798 2105063 SPBio_002871 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P14 compound treatment 0.231 0.0144 0.41 0.193 -0.00367 -0.2 0.1493 0.3235 989 SPBio_002872 NC(=N)NCCCCNC(=N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P15 compound treatment 0.214 -0.00263 -0.08 0.202 0.00533 0.29 0.1549 0.5091 2752 SPBio_002873 COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P16 compound treatment 0.213 -0.00363 -0.1 0.193 -0.00367 -0.2 -0.2175 -0.9522 3060919 SPBio_002874 CN1C2CC(CC1C3OC32)OC(=O)[C@H](CO)c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P17 compound treatment 0.199 -0.0176 -0.51 0.175 -0.0217 -1.2 -1.2071 -0.9269 1370 SPBio_002875 C/C=C(/C(=C/C)/c1ccc(O)cc1)\c2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P18 compound treatment 0.217 3.75E-4 0.01 0.213 0.0163 0.9 0.6465 0.7155 3487262 SPBio_002876 OCCN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P19 compound treatment 0.233 0.0164 0.47 0.202 0.00533 0.29 0.5422 0.9743 1328 SPBio_002877 OC(CCN1CCCCC1)(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P20 compound treatment 0.216 -6.25E-4 -0.02 0.196 -6.72E-4 -0.04 -0.039 -0.9446 446 SPBio_002878 COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P21 compound treatment 0.2 -0.0166 -0.48 0.194 -0.00267 -0.15 -0.4434 -0.8842 794 SPBio_002879 Nc1cc(c[nH]c1=O)c2ccncc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P22 compound treatment 0.221 0.00437 0.13 0.189 -0.00767 -0.42 -0.211 -0.4765 1327 SPBio_002880 C[N+](C)(C)CCOC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P23 mock treatment 0.237 0.0204 0.59 0.2 0.00333 0.18 0.5455 0.8863 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2166 P24 mock treatment 0.254 0.0374 1.08 0.229 0.0323 1.79 2.0265 0.9705 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A01 mock treatment 0.213 0.0188 0.54 0.225 0.0324 1.79 1.6514 0.8815 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A02 mock treatment 0.207 0.0128 0.37 0.223 0.0304 1.68 1.4509 0.8423 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A03 compound treatment 0.201 0.00681 0.2 0.2 0.00741 0.41 0.4288 0.9432 1300 SPBio_002881 OC(=O)c1cccnc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A04 compound treatment 0.196 0.00181 0.05 0.202 0.00941 0.52 0.4051 0.7742 1073908 SPBio_002882 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A05 compound treatment 0.206 0.0118 0.34 0.192 -5.9E-4 -0.03 0.2177 0.6364 2819 SPBio_002883 CCC1(C)CC(=O)NC(=O)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A06 compound treatment 0.188 -0.00619 -0.18 0.188 -0.00459 -0.25 -0.3057 -0.985 1322 SPBio_002884 COc1cc2ccc(=O)oc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A07 compound treatment 0.194 -1.88E-4 -0.01 0.211 0.0184 1.02 0.7165 0.7033 3187897 SPBio_002885 C[C@]12[C@H](CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H]1O)C5=CC(=O)OC5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A08 compound treatment 0.229 0.0348 1.0 0.229 0.0364 2.01 2.134 0.9482 1081653 SPBio_002886 Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A09 compound treatment 0.197 0.00281 0.08 0.193 4.1E-4 0.02 0.0734 0.8715 4370 SPBio_002887 CNCC(O)C(O)C(O)C(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A10 compound treatment 0.213 0.0188 0.54 0.205 0.0124 0.69 0.8689 0.9932 1203 SPBio_002888 CN(C)[C@H]1[C@@H]2[C@@H](O)[C@@H]3C(=C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A11 compound treatment 0.204 0.00981 0.28 0.195 0.00241 0.13 0.2943 0.9411 3172726 SPBio_002889 C[C@]12C3CCC(O3)[C@]2(C)C(=O)OC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A12 compound treatment 0.203 0.00881 0.25 0.211 0.0184 1.02 0.8999 0.8572 2060138 SPBio_002890 C[C@]1([C@H]2[C@H](C(=O)O)[C@]3(CC(=C)[C@@]4(O)C3)[C@@H](CC4)[C@]52OC1=O)[C@@H](O)C=C5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A13 compound treatment 0.205 0.0108 0.31 0.219 0.0264 1.46 1.2536 0.839 1999 SPBio_002891 Oc1c(I)cc(Cl)c2cccnc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A14 compound treatment 0.205 0.0108 0.31 0.195 0.00241 0.13 0.3147 0.9283 3480627 SPBio_002892 CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A15 compound treatment 0.186 -0.00819 -0.24 0.198 0.00541 0.3 0.0448 0.1175 838 SPBio_002893 COc1ccc(C(=O)c2ccccc2)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A16 compound treatment 0.199 0.00481 0.14 0.205 0.0124 0.69 0.5836 0.8331 3188025 SPBio_002894 CN1C2CC(O)C1CC(=O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A17 compound treatment 0.188 -0.00619 -0.18 0.192 -5.9E-4 -0.03 -0.1492 -0.8229 681 SPBio_002895 CC(CN1c2ccccc2Sc3ccccc13)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A18 compound treatment 0.21 0.0158 0.46 0.201 0.00841 0.47 0.6513 0.9999 3855 SPBio_002896 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A19 compound treatment 0.213 0.0188 0.54 0.234 0.0414 2.29 2.0035 0.8509 1225 SPBio_002897 Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A20 compound treatment 0.192 -0.00219 -0.06 0.191 -0.00159 -0.09 -0.1068 -0.9867 1040327 SPBio_002898 CC(=O)Nc1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A21 compound treatment 0.193 -0.00119 -0.03 0.191 -0.00159 -0.09 -0.0864 -0.9154 3487233 SPBio_002899 CC(O)Cn1cnc2n(C)c(=O)n(C)c(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A22 compound treatment 0.196 0.00181 0.05 0.202 0.00941 0.52 0.4051 0.7742 1120 SPBio_002900 Oc1ccc(cc1[N+](=O)[O-])[As](=O)(O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A23 mock treatment 0.203 0.00881 0.25 0.208 0.0154 0.85 0.7825 0.8796 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 A24 mock treatment 0.223 0.0288 0.83 0.225 0.0324 1.79 1.8552 0.9388 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B01 mock treatment 0.207 0.0128 0.37 0.196 0.00341 0.19 0.3945 0.9514 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B02 mock treatment 0.2 0.00581 0.17 0.202 0.00941 0.52 0.4866 0.8897 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B03 compound treatment 0.21 0.0158 0.46 0.217 0.0244 1.35 1.2773 0.8961 3069812 SPBio_002901 CCOC(=O)c1cncn1C(C)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B04 mock treatment 0.192 -0.00219 -0.06 0.207 0.0144 0.8 0.5192 0.6492 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B05 compound treatment 0.198 0.00381 0.11 0.205 0.0124 0.69 0.5632 0.81 3188157 SPBio_002902 CC[N+](CC)(CC)CCC(O)(C1CCCCC1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B06 mock treatment 0.203 0.00881 0.25 0.2 0.00741 0.41 0.4695 0.9735 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B07 compound treatment 0.197 0.00281 0.08 0.214 0.0214 1.18 0.895 0.7537 3487585 SPBio_002903 CC(C)(C)NCC(O)COc1ccccc1C2CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B08 mock treatment 0.199 0.00481 0.14 0.199 0.00641 0.35 0.3489 0.9161 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B09 compound treatment 0.204 0.00981 0.28 0.208 0.0154 0.85 0.8029 0.8938 3188158 SPBio_002904 CCOC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)COC(=O)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B10 mock treatment 0.204 0.00981 0.28 0.201 0.00841 0.47 0.529 0.9715 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B11 compound treatment 0.255 0.0608 1.75 0.258 0.0654 3.62 3.7985 0.9446 3069813 SPBio_002905 Clc1ccc(C(Cn2ccnc2)OCc3csc4c(Cl)cccc34)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B12 mock treatment 0.2 0.00581 0.17 0.199 0.00641 0.35 0.3693 0.9414 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B13 compound treatment 0.206 0.0118 0.34 0.229 0.0364 2.01 1.6653 0.8151 3188159 SPBio_002906 CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N3CCCCC3)ccc1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B14 mock treatment 0.198 0.00381 0.11 0.195 0.00241 0.13 0.172 0.9954 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B15 compound treatment 0.193 -0.00119 -0.03 0.2 0.00741 0.41 0.2657 0.6458 3168 SPBio_002907 NS(=O)(=O)c1cc(cc(N2CCCC2)c1Oc3ccccc3)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B16 mock treatment 0.189 -0.00519 -0.15 0.202 0.00941 0.52 0.2624 0.4845 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B17 compound treatment 0.192 -0.00219 -0.06 0.194 0.00141 0.08 0.0106 0.1055 3188160 SPBio_002908 CC(=O)c1ccc2Sc3ccccc3N(CCCN4CCC(CCO)CC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B18 mock treatment 0.196 0.00181 0.05 0.193 4.1E-4 0.02 0.053 0.9303 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B19 compound treatment 0.189 -0.00519 -0.15 0.19 -0.00259 -0.14 -0.2071 -0.9998 943 SPBio_002909 CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B20 mock treatment 0.195 8.12E-4 0.02 0.192 -5.9E-4 -0.03 -0.0065 -0.1623 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B21 compound treatment 0.192 -0.00219 -0.06 0.192 -5.9E-4 -0.03 -0.0677 -0.953 3069814 SPBio_002910 CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B22 mock treatment 0.191 -0.00319 -0.09 0.191 -0.00159 -0.09 -0.1272 -0.9998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B23 mock treatment 0.192 -0.00219 -0.06 0.205 0.0124 0.69 0.4409 0.6395 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 B24 mock treatment 0.201 0.00681 0.2 0.197 0.00441 0.24 0.3114 0.9942 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C01 mock treatment 0.19 -0.00419 -0.12 0.18 -0.0126 -0.7 -0.5779 -0.8174 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C02 mock treatment 0.178 -0.0162 -0.47 0.193 4.1E-4 0.02 -0.3139 -0.6719 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C03 compound treatment 0.184 -0.0102 -0.29 0.193 4.1E-4 0.02 -0.1916 -0.6505 1022907 SPBio_002911 CC(=O)c1cc2ccccc2oc1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C04 compound treatment 0.183 -0.0112 -0.32 0.195 0.00241 0.13 -0.1337 -0.3832 3188026 SPBio_002912 CCN1CCC[C@H]1CNC(=O)c2c(OC)ccc(Br)c2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C05 compound treatment 0.178 -0.0162 -0.47 0.193 4.1E-4 0.02 -0.3139 -0.6719 3187898 SPBio_002913 OCC1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)C(O)[C@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C06 compound treatment 0.185 -0.00919 -0.26 0.192 -5.9E-4 -0.03 -0.2103 -0.7883 864 SPBio_002914 Oc1noc2CNCCc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C07 compound treatment 0.195 8.12E-4 0.02 0.185 -0.00759 -0.42 -0.2804 -0.6666 2776 SPBio_002915 OC(=O)Cc1ccc(cc1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C08 compound treatment 0.193 -0.00119 -0.03 0.194 0.00141 0.08 0.031 0.3635 1134931 SPBio_002916 Cc1ccc2n3CCNC4CCCc(c43)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C09 compound treatment 0.172 -0.0222 -0.64 0.184 -0.00859 -0.48 -0.7883 -0.9893 1012530 SPBio_002917 CCCCOC(=O)c1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C10 compound treatment 0.192 -0.00219 -0.06 0.19 -0.00259 -0.14 -0.1459 -0.932 1512 SPBio_002918 CC(C)NCC(O)c1ccc2ccccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C11 compound treatment 0.185 -0.00919 -0.26 0.191 -0.00159 -0.09 -0.2495 -0.894 1299 SPBio_002919 Nc1ccc(cc1)C(=O)NCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C12 compound treatment 0.174 -0.0202 -0.58 0.177 -0.0156 -0.86 -1.0214 -0.9816 3480607 SPBio_002920 COc1ccccc1N2CCN(CC(O)COc3cccc4ccccc34)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C13 compound treatment 0.179 -0.0152 -0.44 0.182 -0.0106 -0.59 -0.7239 -0.9897 1231 SPBio_002921 CC(C)C[C@H](NC(=O)C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C14 compound treatment 0.191 -0.00319 -0.09 0.194 0.00141 0.08 -0.0098 -0.0813 907524 SPBio_002922 CCCCNc1c(C(=O)OCC)c(C)nc2n(CC)ncc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C15 compound treatment 0.19 -0.00419 -0.12 0.174 -0.0186 -1.03 -0.8127 -0.7847 1258 SPBio_002923 CCn1cc(C(=O)O)c(=O)c2cnc(nc12)N3CCNCC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C16 compound treatment 0.186 -0.00819 -0.24 0.188 -0.00459 -0.25 -0.3464 -0.9993 2372 SPBio_002924 COc1cc(ccc1OC(F)F)c2ccc(=O)[nH]n2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C17 compound treatment 0.153 -0.0412 -1.19 0.156 -0.0366 -2.02 -2.271 -0.9676 3059213 SPBio_002925 COc1ccc(C(=O)c2ccccc2O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C18 compound treatment 0.189 -0.00519 -0.15 0.188 -0.00459 -0.25 -0.2853 -0.9681 733 SPBio_002926 CC1(CC2CC3(C)C1)CC(N)(C2)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C19 compound treatment 0.186 -0.00819 -0.24 0.183 -0.00959 -0.53 -0.5421 -0.9334 3187899 SPBio_002927 C[C@@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C20 compound treatment 0.185 -0.00919 -0.26 0.185 -0.00759 -0.42 -0.4842 -0.9753 2742 SPBio_002928 OC(=O)/C=C/c1ccc(Cn2ccnc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C21 compound treatment 0.187 -0.00719 -0.21 0.175 -0.0176 -0.97 -0.8347 -0.8388 1019709 SPBio_002929 C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C22 compound treatment 0.182 -0.0122 -0.35 0.185 -0.00759 -0.42 -0.5453 -0.9961 2245 SPBio_002930 C(N1CCN(CC1)c2ncccn2)c3ccc4OCOc4c3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C23 mock treatment 0.178 -0.0162 -0.47 0.181 -0.0116 -0.64 -0.7834 -0.9878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 C24 mock treatment 0.184 -0.0102 -0.29 0.193 4.1E-4 0.02 -0.1916 -0.6505 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D01 mock treatment 0.21 0.0158 0.46 0.204 0.0114 0.63 0.7687 0.9872 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D02 mock treatment 0.191 -0.00319 -0.09 0.2 0.00741 0.41 0.2249 0.5354 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D03 compound treatment 0.201 0.00681 0.2 0.19 -0.00259 -0.14 0.0375 0.1543 1267101 SPBio_002931 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D04 mock treatment 0.205 0.0108 0.31 0.192 -5.9E-4 -0.03 0.1973 0.6296 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D05 compound treatment 0.203 0.00881 0.25 0.197 0.00441 0.24 0.3521 0.9998 1487 SPBio_002932 CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D06 mock treatment 0.185 -0.00919 -0.26 0.196 0.00341 0.19 -0.0538 -0.1656 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D07 compound treatment 0.19 -0.00419 -0.12 0.205 0.0124 0.69 0.4002 0.574 3188161 SPBio_002933 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](/N=C/N3CCCCCC3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D08 mock treatment 0.189 -0.00519 -0.15 0.193 4.1E-4 0.02 -0.0897 -0.593 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D09 compound treatment 0.187 -0.00719 -0.21 0.212 0.0194 1.07 0.6129 0.5604 3188162 SPBio_002934 CCC(=O)OC(Cc1ccccc1)(C(C)CN(C)C)c2ccccc2.OS(=O)(=O)c1ccc2ccccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D10 mock treatment 0.189 -0.00519 -0.15 0.194 0.00141 0.08 -0.0506 -0.2998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D11 compound treatment 0.205 0.0108 0.31 0.206 0.0134 0.74 0.745 0.9258 772 SPBio_002935 CCN1CCCC(C1)OC(=O)C(c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D12 mock treatment 0.188 -0.00619 -0.18 0.189 -0.00359 -0.2 -0.2666 -0.9986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D13 compound treatment 0.184 -0.0102 -0.29 0.207 0.0144 0.8 0.3562 0.4192 3069815 SPBio_002936 OC[C@H]1O[C@H](C[C@H]1O)n2cc(c(=O)[nH]c2=O)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D14 mock treatment 0.192 -0.00219 -0.06 0.178 -0.0146 -0.81 -0.6154 -0.76 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D15 compound treatment 0.196 0.00181 0.05 0.187 -0.00559 -0.31 -0.1818 -0.5795 1001977 SPBio_002937 CC(C)NCC(O)COc1ccccc1OCC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D16 mock treatment 0.198 0.00381 0.11 0.184 -0.00859 -0.48 -0.2584 -0.5296 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D17 compound treatment 0.2 0.00581 0.17 0.199 0.00641 0.35 0.3693 0.9414 1434439 SPBio_002938 Cc1nccn1CC2CCc3c(C2=O)c4ccccc4n3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D18 mock treatment 0.189 -0.00519 -0.15 0.185 -0.00759 -0.42 -0.4027 -0.9033 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D19 compound treatment 0.193 -0.00119 -0.03 0.188 -0.00459 -0.25 -0.2038 -0.7952 3069816 SPBio_002939 CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D20 mock treatment 0.186 -0.00819 -0.24 0.194 0.00141 0.08 -0.1117 -0.4494 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D21 compound treatment 0.196 0.00181 0.05 0.185 -0.00759 -0.42 -0.26 -0.6144 1672 SPBio_002940 OC(=O)CCc1nc(c(o1)c2ccccc2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D22 mock treatment 0.183 -0.0112 -0.32 0.186 -0.00659 -0.36 -0.4858 -0.9981 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D23 mock treatment 0.195 8.12E-4 0.02 0.186 -0.00659 -0.36 -0.2413 -0.6603 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 D24 mock treatment 0.187 -0.00719 -0.21 0.191 -0.00159 -0.09 -0.2087 -0.9272 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E01 mock treatment 0.192 -0.00219 -0.06 0.197 0.00441 0.24 0.128 0.5077 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E02 mock treatment 0.193 -0.00119 -0.03 0.201 0.00841 0.47 0.3048 0.6533 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E03 compound treatment 0.193 -0.00119 -0.03 0.195 0.00241 0.13 0.0701 0.5091 2732 SPBio_002941 Cc1cc(=O)oc2cc(O)ccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E04 compound treatment 0.205 0.0108 0.31 0.204 0.0114 0.63 0.6668 0.9471 3188027 SPBio_002942 CCN(CC)CCOC(=O)C1(CCCC1)c2ccc(cc2)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E05 compound treatment 0.187 -0.00719 -0.21 0.189 -0.00359 -0.2 -0.2869 -0.9998 1978 SPBio_002943 OC(=O)/C=C/c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E06 compound treatment 0.199 0.00481 0.14 0.207 0.0144 0.8 0.6619 0.8178 2098610 SPBio_002944 C1CC1C(NC2=NCCO2)C3CC3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E07 compound treatment 0.196 0.00181 0.05 0.21 0.0174 0.96 0.7181 0.7444 3069737 SPBio_002945 CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E08 compound treatment 0.188 -0.00619 -0.18 0.207 0.0144 0.8 0.4377 0.5357 3723 SPBio_002946 CN(C)CCCSC(=N)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E09 compound treatment 0.192 -0.00219 -0.06 0.209 0.0164 0.91 0.5974 0.6564 2743 SPBio_002947 CC(C)(C(=O)c1cccnc1)c2cccnc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E10 compound treatment 0.189 -0.00519 -0.15 0.196 0.00341 0.19 0.0277 0.115 3069774 SPBio_002948 CO[C@H]1[C@H](O)C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E11 compound treatment 0.204 0.00981 0.28 0.193 4.1E-4 0.02 0.216 0.7614 3202 SPBio_002949 COc1ccccc1N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E12 compound treatment 0.189 -0.00519 -0.15 0.193 4.1E-4 0.02 -0.0897 -0.593 3069775 SPBio_002950 CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E13 compound treatment 0.161 -0.0332 -0.96 0.179 -0.0136 -0.75 -1.2081 -0.9929 23081 SPBio_002951 Fc1ccc(cc1)C(CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4)c5ccc(F)cc5 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E14 compound treatment 0.2 0.00581 0.17 0.19 -0.00259 -0.14 0.0171 0.0777 3188028 SPBio_002952 CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)c6ccc(=O)oc6)C(O)[C@@H](O)[C@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E15 compound treatment 0.184 -0.0102 -0.29 0.198 0.00541 0.3 0.004 0.0096 1472 SPBio_002953 CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E16 compound treatment 0.152 -0.0422 -1.22 0.146 -0.0466 -2.58 -2.6826 -0.9412 2549 SPBio_002954 C[n+]1cc2c3OCOc3ccc2c4ccc5cc6OCOc6cc5c14 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E17 compound treatment 0.209 0.0148 0.43 0.196 0.00341 0.19 0.4353 0.9326 3187900 SPBio_002955 CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@@]4(C)[C@@H](CC[C@@]4(OC(=O)C)C#C)[C@@H]3CCC2=C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E18 compound treatment 0.193 -0.00119 -0.03 0.187 -0.00559 -0.31 -0.2429 -0.7806 3069776 SPBio_002956 C[C@]1(C[C@H](O)[C@@]2(O)C=CO[C@H](OC3OC(CO)C(O)C(O)C3O)C12)OC(=O)/C=C\c4ccccc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E19 compound treatment 0.195 8.12E-4 0.02 0.193 4.1E-4 0.02 0.0326 0.9999 1440 SPBio_002957 COc1ccc2cc(CCC(=O)C)ccc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E20 compound treatment 0.196 0.00181 0.05 0.192 -5.9E-4 -0.03 0.0139 0.225 3188029 SPBio_002958 C[C@@H]1CCC2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@H]1C)C(=O)O[C@@H]6OC(CO[C@@H]7OC(CO)[C@@H](O[C@@H]8OC(C)[C@H](O)[C@H](O)C8O)[C@@H](O)C7O)[C@@H](O)[C@@H](O)C6O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E21 compound treatment 0.193 -0.00119 -0.03 0.195 0.00241 0.13 0.0701 0.5091 907434 SPBio_002959 CNCCC(Oc1ccccc1OC)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E22 compound treatment 0.187 -0.00719 -0.21 0.194 0.00141 0.08 -0.0913 -0.4125 3069777 SPBio_002960 CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E23 mock treatment 0.192 -0.00219 -0.06 0.194 0.00141 0.08 0.0106 0.1055 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 E24 mock treatment 0.189 -0.00519 -0.15 0.204 0.0114 0.63 0.3407 0.5251 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F01 mock treatment 0.202 0.00781 0.23 0.195 0.00241 0.13 0.2535 0.9687 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F02 mock treatment 0.199 0.00481 0.14 0.19 -0.00259 -0.14 -0.0032 -0.0163 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F03 compound treatment 0.197 0.00281 0.08 0.204 0.0114 0.63 0.5037 0.7914 3188163 SPBio_002961 CN1C(=O)CC(C1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F04 mock treatment 0.198 0.00381 0.11 0.187 -0.00559 -0.31 -0.141 -0.4296 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F05 compound treatment 0.192 -0.00219 -0.06 0.2 0.00741 0.41 0.2453 0.5914 2957 SPBio_002962 CNC(=O)c1c(I)c(N(C)C(=O)C)c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F06 mock treatment 0.187 -0.00719 -0.21 0.192 -5.9E-4 -0.03 -0.1696 -0.8085 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F07 compound treatment 0.19 -0.00419 -0.12 0.205 0.0124 0.69 0.4002 0.574 3069817 SPBio_002963 CN(C/C=C/c1ccccc1)Cc2cccc3ccccc23 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F08 mock treatment 0.183 -0.0112 -0.32 0.205 0.0124 0.69 0.2575 0.3395 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F09 compound treatment 0.205 0.0108 0.31 0.201 0.00841 0.47 0.5494 0.981 907413 SPBio_002964 CCCNC(C)(C)COC(=O)c1ccccc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F10 mock treatment 0.187 -0.00719 -0.21 0.204 0.0114 0.63 0.2999 0.4514 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F11 compound treatment 0.201 0.00681 0.2 0.195 0.00241 0.13 0.2331 0.9822 1666 SPBio_002965 Cc1[nH]c(=O)c(C#N)cc1c2ccncc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F12 mock treatment 0.191 -0.00319 -0.09 0.19 -0.00259 -0.14 -0.1663 -0.9769 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F13 compound treatment 0.189 -0.00519 -0.15 0.212 0.0194 1.07 0.6537 0.6028 4382 SPBio_002966 CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F14 mock treatment 0.194 -1.88E-4 -0.01 0.188 -0.00459 -0.25 -0.1834 -0.722 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F15 compound treatment 0.198 0.00381 0.11 0.196 0.00341 0.19 0.2111 0.9669 2586 SPBio_002967 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F16 mock treatment 0.202 0.00781 0.23 0.188 -0.00459 -0.25 -0.0204 -0.06 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F17 compound treatment 0.191 -0.00319 -0.09 0.179 -0.0136 -0.75 -0.5967 -0.7876 3188276 SPBio_002968 CCSc1ccc2Sc3ccccc3N(CCCN4CCN(C)CC4)c2c1.OC(CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F18 mock treatment 0.204 0.00981 0.28 0.185 -0.00759 -0.42 -0.097 -0.1915 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F19 compound treatment 0.196 0.00181 0.05 0.204 0.0114 0.63 0.4833 0.763 1778 SPBio_002969 Nc1ccc(O)c(c1)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F20 mock treatment 0.191 -0.00319 -0.09 0.193 4.1E-4 0.02 -0.0489 -0.5169 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F21 compound treatment 0.207 0.0128 0.37 0.204 0.0114 0.63 0.7075 0.9674 3047 SPBio_002970 C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F22 mock treatment 0.189 -0.00519 -0.15 0.184 -0.00859 -0.48 -0.4418 -0.8867 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F23 mock treatment 0.183 -0.0112 -0.32 0.201 0.00841 0.47 0.101 0.1785 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 F24 mock treatment 0.196 0.00181 0.05 0.191 -0.00159 -0.09 -0.0253 -0.2469 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G01 mock treatment 0.189 -0.00519 -0.15 0.209 0.0164 0.91 0.5363 0.5828 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G02 mock treatment 0.198 0.00381 0.11 0.187 -0.00559 -0.31 -0.141 -0.4296 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G03 compound treatment 0.195 8.12E-4 0.02 0.189 -0.00359 -0.2 -0.1239 -0.6194 3069738 SPBio_002971 CC(C)NCC(O)c1ccc(O)c(O)c1.OC(C(O)C(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G04 compound treatment 0.206 0.0118 0.34 0.214 0.0214 1.18 1.0784 0.8749 1327636 SPBio_002972 COc1ccc2c(c1)C(=O)N(CCc3ccc(cc3)S(=O)(=O)NC(=O)NC4CCCCC4)C(=O)C2(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G05 compound treatment 0.197 0.00281 0.08 0.187 -0.00559 -0.31 -0.1614 -0.5047 1001471 SPBio_002973 Oc1ccc(OCc2ccccc2)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G06 compound treatment 0.202 0.00781 0.23 0.201 0.00841 0.47 0.4883 0.9445 3069778 SPBio_002974 CN1CCC(=C2c3ccsc3CCc4ccccc24)CC1.OC(CC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G07 compound treatment 0.194 -1.88E-4 -0.01 0.198 0.00541 0.3 0.2078 0.6942 1025776 SPBio_002975 Nc1ccccc1S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G08 compound treatment 0.183 -0.0112 -0.32 0.196 0.00341 0.19 -0.0946 -0.2532 3188030 SPBio_002976 NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO)[C@H](O)C2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G09 compound treatment 0.197 0.00281 0.08 0.196 0.00341 0.19 0.1907 0.9288 3060043 SPBio_002977 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2CCC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G10 compound treatment 0.196 0.00181 0.05 0.199 0.00641 0.35 0.2877 0.8026 1057366 SPBio_002978 NS(=O)(=O)c1cc2c(NC(CC3CCCC3)NS2(=O)=O)cc1Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G11 compound treatment 0.199 0.00481 0.14 0.206 0.0134 0.74 0.6227 0.825 907370 SPBio_002979 CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G12 compound treatment 0.211 0.0168 0.48 0.203 0.0104 0.58 0.7499 0.9963 3177109 SPBio_002980 COCCCC/C(=N\OCCN)/c1ccc(cc1)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G13 compound treatment 0.195 8.12E-4 0.02 0.203 0.0104 0.58 0.4238 0.7352 117 SPBio_002981 CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G14 compound treatment 0.215 0.0208 0.6 0.222 0.0294 1.63 1.5748 0.908 3069779 SPBio_002982 NC(=O)c1cc[n+](CC2=C(N3[C@H](SC2)[C@H](NC(=O)Cc4cccs4)C3=O)C(=O)O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G15 compound treatment 0.191 -0.00319 -0.09 0.197 0.00441 0.24 0.1076 0.4126 1000135 SPBio_002983 CC(C(=O)O)c1ccc(c(F)c1)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G16 compound treatment 0.184 -0.0102 -0.29 0.181 -0.0116 -0.64 -0.6611 -0.9373 1000221 SPBio_002984 CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)C(=O)SCF 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G17 compound treatment 0.202 0.00781 0.23 0.206 0.0134 0.74 0.6839 0.882 115 SPBio_002985 COCCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G18 compound treatment 0.18 -0.0142 -0.41 0.173 -0.0196 -1.08 -1.0556 -0.9112 3069780 SPBio_002986 OCCN1CCN(CC/C=C\2/c3ccccc3Sc4ccc(Cl)cc24)CC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G19 compound treatment 0.207 0.0128 0.37 0.209 0.0164 0.91 0.9032 0.9214 3221506 SPBio_002987 CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G20 compound treatment 0.212 0.0178 0.51 0.194 0.00141 0.08 0.4182 0.8053 4480 SPBio_002988 CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G21 compound treatment 0.191 -0.00319 -0.09 0.192 -5.9E-4 -0.03 -0.088 -0.903 1008 SPBio_002989 OC1CCCCC1N2CCC(CC2)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G22 compound treatment 0.193 -0.00119 -0.03 0.196 0.00341 0.19 0.1092 0.5695 3188032 SPBio_002990 CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)NCNC(CCCCN)C(=O)O)C(=O)c4c(O)cccc4[C@@]3(C)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G23 mock treatment 0.187 -0.00719 -0.21 0.193 4.1E-4 0.02 -0.1304 -0.6259 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 G24 mock treatment 0.196 0.00181 0.05 0.201 0.00841 0.47 0.366 0.7816 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H01 mock treatment 0.193 -0.00119 -0.03 0.198 0.00541 0.3 0.1875 0.6222 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H02 mock treatment 0.195 8.12E-4 0.02 0.188 -0.00459 -0.25 -0.163 -0.6392 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H03 compound treatment 0.182 -0.0122 -0.35 0.187 -0.00559 -0.31 -0.4671 -0.998 3069853 SPBio_002991 OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H04 mock treatment 0.19 -0.00419 -0.12 0.187 -0.00559 -0.31 -0.304 -0.9158 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H05 compound treatment 0.18 -0.0142 -0.41 0.183 -0.00959 -0.53 -0.6643 -0.9917 1503 SPBio_002992 Cc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H06 mock treatment 0.186 -0.00819 -0.24 0.192 -5.9E-4 -0.03 -0.1899 -0.7973 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H07 compound treatment 0.194 -1.88E-4 -0.01 0.195 0.00241 0.13 0.0905 0.6779 834 SPBio_002993 CC(C[N+](C)(C)C)OC(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H08 mock treatment 0.193 -0.00119 -0.03 0.184 -0.00859 -0.48 -0.3603 -0.7561 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H09 compound treatment 0.187 -0.00719 -0.21 0.199 0.00641 0.35 0.1043 0.2539 3188277 SPBio_002994 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H10 mock treatment 0.192 -0.00219 -0.06 0.181 -0.0116 -0.64 -0.498 -0.7729 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H11 compound treatment 0.186 -0.00819 -0.24 0.194 0.00141 0.08 -0.1117 -0.4494 1000206 SPBio_002995 CC(C)NC[C@@H](O)COc1cccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H12 mock treatment 0.192 -0.00219 -0.06 0.179 -0.0136 -0.75 -0.5763 -0.7637 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H13 compound treatment 0.189 -0.00519 -0.15 0.201 0.00841 0.47 0.2233 0.4569 3903 SPBio_002996 CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H14 mock treatment 0.184 -0.0102 -0.29 0.193 4.1E-4 0.02 -0.1916 -0.6505 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H15 compound treatment 0.191 -0.00319 -0.09 0.191 -0.00159 -0.09 -0.1272 -0.9998 1029881 SPBio_002997 CN1C2CCC1CC(O)C2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H16 mock treatment 0.19 -0.00419 -0.12 0.19 -0.00259 -0.14 -0.1867 -0.9964 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H17 compound treatment 0.192 -0.00219 -0.06 0.19 -0.00259 -0.14 -0.1459 -0.932 954 SPBio_002998 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H18 mock treatment 0.192 -0.00219 -0.06 0.183 -0.00959 -0.53 -0.4198 -0.7856 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H19 compound treatment 0.192 -0.00219 -0.06 0.188 -0.00459 -0.25 -0.2242 -0.8567 1295 SPBio_002999 OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H20 mock treatment 0.188 -0.00619 -0.18 0.196 0.00341 0.19 0.0073 0.0282 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H21 compound treatment 0.199 0.00481 0.14 0.189 -0.00359 -0.2 -0.0424 -0.1749 3188278 SPBio_003000 COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H22 mock treatment 0.189 -0.00519 -0.15 0.187 -0.00559 -0.31 -0.3244 -0.9444 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H23 mock treatment 0.196 0.00181 0.05 0.19 -0.00259 -0.14 -0.0644 -0.4221 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 H24 mock treatment 0.188 -0.00619 -0.18 0.204 0.0114 0.63 0.3203 0.4882 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I01 mock treatment 0.196 0.00181 0.05 0.207 0.0144 0.8 0.6007 0.7518 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I02 mock treatment 0.198 0.00381 0.11 0.195 0.00241 0.13 0.172 0.9954 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I03 compound treatment 0.193 -0.00119 -0.03 0.197 0.00441 0.24 0.1483 0.602 3188016 SPBio_003001 CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(CN(C)C)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I04 compound treatment 0.201 0.00681 0.2 0.199 0.00641 0.35 0.3896 0.9611 3069781 SPBio_003002 CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I05 compound treatment 0.213 0.0188 0.54 0.196 0.00341 0.19 0.5168 0.9002 3188017 SPBio_003003 S=C(NC1CCCCC1)N2CCC(CC2)C3C=NC=N3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I06 compound treatment 0.207 0.0128 0.37 0.191 -0.00159 -0.09 0.1989 0.524 3177333 SPBio_003004 CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I07 compound treatment 0.204 0.00981 0.28 0.19 -0.00259 -0.14 0.0987 0.3112 3061617 SPBio_003005 OC(CNCCNC(=O)N1CCOCC1)COc2ccc(O)cc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I08 compound treatment 0.188 -0.00619 -0.18 0.207 0.0144 0.8 0.4377 0.5357 1053328 SPBio_003006 CCCC1C(=O)N2N(C1=O)c3cc(C)ccc3N=C2N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I09 compound treatment 0.19 -0.00419 -0.12 0.202 0.00941 0.52 0.2828 0.5292 1000092 SPBio_003007 COc1ccc(cc1OC2CCCC2)C3CNC(=O)C3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I10 compound treatment 0.201 0.00681 0.2 0.204 0.0114 0.63 0.5853 0.8852 3188033 SPBio_003008 CCC1(CCCCN(C)C1)c2cccc(O)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I11 compound treatment 0.184 -0.0102 -0.29 0.195 0.00241 0.13 -0.1133 -0.3514 1007994 SPBio_003009 CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c2ncccn2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I12 compound treatment 0.197 0.00281 0.08 0.206 0.0134 0.74 0.582 0.7797 3188034 SPBio_003010 CNC1C(O)C2O[C@H](OC3C(N)C[C@@H](N)C(O)[C@H]3O)C(N)C[C@@H]2O[C@@H]1O[C@H]4OC(CO)[C@@H](N)[C@H](O)C4O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I13 compound treatment 0.194 -1.88E-4 -0.01 0.19 -0.00259 -0.14 -0.1051 -0.7333 3060036 SPBio_003011 C1CN=C(N1)C2COc3ccccc3O2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I14 compound treatment 0.199 0.00481 0.14 0.199 0.00641 0.35 0.3489 0.9161 3069782 SPBio_003012 C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC5SC5C[C@@]43C)[C@@H]2CC[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I15 compound treatment 0.202 0.00781 0.23 0.186 -0.00659 -0.36 -0.0986 -0.2301 3188018 SPBio_003013 CCN(CC)C(=O)N[C@@H]1CC2C(Cc3c[nH]c4cccc2c34)N(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I16 compound treatment 0.2 0.00581 0.17 0.184 -0.00859 -0.48 -0.2176 -0.4318 3188035 SPBio_003014 C/C(=C(/CCO)\SSCC1CCCO1)/N(Cc2cnc(C)nc2N)C=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I17 compound treatment 0.185 -0.00919 -0.26 0.202 0.00941 0.52 0.1809 0.3097 1765 SPBio_003015 CC1(C)NC(=O)N(C1=O)c2ccc([N+](=O)[O-])c(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I18 compound treatment 0.206 0.0118 0.34 0.201 0.00841 0.47 0.5698 0.9882 2080 SPBio_003016 CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I19 compound treatment 0.2 0.00581 0.17 0.182 -0.0106 -0.59 -0.2959 -0.4855 3172846 SPBio_003017 NC(CO)(CO)CO.OC(=O)C1CCn2c(ccc12)C(=O)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I20 compound treatment 0.212 0.0178 0.51 0.206 0.0134 0.74 0.8877 0.9838 3188145 SPBio_003018 CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c3ccccc3)C2=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I21 compound treatment 0.18 -0.0142 -0.41 0.197 0.00441 0.24 -0.1166 -0.2449 4487 SPBio_003019 CNCCCC1c2ccccc2C=Cc3ccccc13 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I22 compound treatment 0.203 0.00881 0.25 0.202 0.00941 0.52 0.5478 0.9455 3188146 SPBio_003020 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC4OC(=O)c5ccccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I23 mock treatment 0.184 -0.0102 -0.29 0.188 -0.00459 -0.25 -0.3872 -0.9974 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 I24 mock treatment 0.15 -0.0442 -1.27 0.206 0.0134 0.74 -0.3759 -0.255 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J01 mock treatment 0.192 -0.00219 -0.06 0.19 -0.00259 -0.14 -0.1459 -0.932 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J02 mock treatment 0.193 -0.00119 -0.03 0.189 -0.00359 -0.2 -0.1647 -0.8169 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J03 compound treatment 0.189 -0.00519 -0.15 0.2 0.00741 0.41 0.1842 0.4221 3002368 SPBio_003021 CC(C)NC[C@H](O)COc1cccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J04 mock treatment 0.188 -0.00619 -0.18 0.187 -0.00559 -0.31 -0.3448 -0.9658 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J05 compound treatment 0.189 -0.00519 -0.15 0.187 -0.00559 -0.31 -0.3244 -0.9444 907302 SPBio_003022 CN1CC[C@]2(C)C1N(C)c3ccc(O)cc32 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J06 mock treatment 0.194 -1.88E-4 -0.01 0.179 -0.0136 -0.75 -0.5355 -0.7122 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J07 compound treatment 0.18 -0.0142 -0.41 0.191 -0.00159 -0.09 -0.3514 -0.84 3188279 SPBio_003023 CCN1C[C@]2(COC)CC[C@H](O)C3(C4C[C@H]5[C@H](OC(=O)C)C4[C@](O)(CC5OC)[C@H]6CC32)[C@@H]61 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J08 mock treatment 0.19 -0.00419 -0.12 0.19 -0.00259 -0.14 -0.1867 -0.9964 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J09 compound treatment 0.196 0.00181 0.05 0.189 -0.00359 -0.2 -0.1035 -0.504 2060476 SPBio_003024 C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J10 mock treatment 0.189 -0.00519 -0.15 0.183 -0.00959 -0.53 -0.4809 -0.8724 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J11 compound treatment 0.191 -0.00319 -0.09 0.182 -0.0106 -0.59 -0.4793 -0.8081 1336284 SPBio_003025 COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J12 mock treatment 0.19 -0.00419 -0.12 0.188 -0.00459 -0.25 -0.2649 -0.9422 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J13 compound treatment 0.192 -0.00219 -0.06 0.178 -0.0146 -0.81 -0.6154 -0.76 3176921 SPBio_003026 N[C@H]1CONC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J14 mock treatment 0.188 -0.00619 -0.18 0.175 -0.0176 -0.97 -0.8143 -0.823 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J15 compound treatment 0.188 -0.00619 -0.18 0.191 -0.00159 -0.09 -0.1883 -0.947 3069855 SPBio_003027 Clc1cnccn1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J16 mock treatment 0.188 -0.00619 -0.18 0.182 -0.0106 -0.59 -0.5404 -0.8824 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J17 compound treatment 0.186 -0.00819 -0.24 0.199 0.00641 0.35 0.0839 0.197 1076620 SPBio_003028 CNCC(O)c1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J18 mock treatment 0.187 -0.00719 -0.21 0.186 -0.00659 -0.36 -0.4043 -0.9641 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J19 compound treatment 0.184 -0.0102 -0.29 0.191 -0.00159 -0.09 -0.2698 -0.8803 760 SPBio_003029 N[C@@H]1CONC1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J20 mock treatment 0.182 -0.0122 -0.35 0.192 -5.9E-4 -0.03 -0.2715 -0.7695 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J21 compound treatment 0.186 -0.00819 -0.24 0.184 -0.00859 -0.48 -0.5029 -0.9478 1076027 SPBio_003030 CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J22 mock treatment 0.181 -0.0132 -0.38 0.189 -0.00359 -0.2 -0.4092 -0.9542 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J23 mock treatment 0.186 -0.00819 -0.24 0.183 -0.00959 -0.53 -0.5421 -0.9334 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 J24 mock treatment 0.186 -0.00819 -0.24 0.192 -5.9E-4 -0.03 -0.1899 -0.7973 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K01 mock treatment 0.202 0.00781 0.23 0.193 4.1E-4 0.02 0.1753 0.7744 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K02 mock treatment 0.2 0.00581 0.17 0.202 0.00941 0.52 0.4866 0.8897 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K03 compound treatment 0.184 -0.0102 -0.29 0.184 -0.00859 -0.48 -0.5437 -0.9732 1677 SPBio_003031 CC(C)c1cccc(C(C)C)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K04 compound treatment 0.2 0.00581 0.17 0.199 0.00641 0.35 0.3693 0.9414 3188147 SPBio_003032 Cc1onc(c1C(=O)N[C@H]2[C@H]3SC(C)(C)C(N3C2=O)C(=O)O)c4c(F)cccc4Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K05 compound treatment 0.205 0.0108 0.31 0.189 -0.00359 -0.2 0.0799 0.2162 3188019 SPBio_003033 CCN1CCCC1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K06 compound treatment 0.203 0.00881 0.25 0.191 -0.00159 -0.09 0.1174 0.4368 2920 SPBio_003034 CCN(CC)c1cc(C)nc2ncnn12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K07 compound treatment 0.199 0.00481 0.14 0.18 -0.0126 -0.7 -0.3945 -0.5554 962 SPBio_003035 CCC1(C(=O)NCNC1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K08 compound treatment 0.204 0.00981 0.28 0.198 0.00541 0.3 0.4116 0.9996 3188148 SPBio_003036 CN1C2CCC1CC(C2)OC3c4ccccc4CCc5ccccc35 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K09 compound treatment 0.196 0.00181 0.05 0.191 -0.00159 -0.09 -0.0253 -0.2469 1910 SPBio_003037 Nc1nc(=O)[nH]cc1F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K10 compound treatment 0.208 0.0138 0.4 0.205 0.0124 0.69 0.767 0.9664 3069806 SPBio_003038 OCCOCCOC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K11 compound treatment 0.194 -1.88E-4 -0.01 0.189 -0.00359 -0.2 -0.1443 -0.7261 3069740 SPBio_003039 C[C@]1(N[C@H]2Cc3ccccc31)c4ccccc24 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K12 compound treatment 0.201 0.00681 0.2 0.202 0.00941 0.52 0.507 0.9111 1022844 SPBio_003040 Oc1ccc(O)c(c1)S(=O)(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K13 compound treatment 0.219 0.0248 0.72 0.183 -0.00959 -0.53 0.1305 0.1465 3188020 SPBio_003041 C[N+](C)(CCCOc1ccccc1)c2ccccc2.OC(=O)c1cc2ccccc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K14 compound treatment 0.193 -0.00119 -0.03 0.201 0.00841 0.47 0.3048 0.6533 1779 SPBio_003042 COc1nc(C)nc(Cl)c1NC2=NCCN2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K15 compound treatment 0.185 -0.00919 -0.26 0.187 -0.00559 -0.31 -0.4059 -0.997 3069741 SPBio_003043 CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K16 compound treatment 0.202 0.00781 0.23 0.187 -0.00559 -0.31 -0.0595 -0.1555 1326779 SPBio_003044 CCNCC(O)c1cccc(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K17 compound treatment 0.184 -0.0102 -0.29 0.185 -0.00759 -0.42 -0.5046 -0.9847 1095 SPBio_003045 NC(CO)C(=O)NNCc1ccc(O)c(O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K18 compound treatment 0.189 -0.00519 -0.15 0.197 0.00441 0.24 0.0668 0.2335 220 SPBio_003046 CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K19 compound treatment 0.183 -0.0112 -0.32 0.192 -5.9E-4 -0.03 -0.2511 -0.7747 2685 SPBio_003047 OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(=O)O)c2I)c1I 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K20 compound treatment 0.193 -0.00119 -0.03 0.191 -0.00159 -0.09 -0.0864 -0.9154 3188149 SPBio_003048 CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc3ccccc3)[C@@H](OCc4ccccc4)C1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K21 compound treatment 0.18 -0.0142 -0.41 0.183 -0.00959 -0.53 -0.6643 -0.9917 1020463 SPBio_003049 Oc1cc2ccc(=O)oc2cc1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K22 compound treatment 0.198 0.00381 0.11 0.196 0.00341 0.19 0.2111 0.9669 3188150 SPBio_003050 CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K23 mock treatment 0.189 -0.00519 -0.15 0.184 -0.00859 -0.48 -0.4418 -0.8867 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 K24 mock treatment 0.202 0.00781 0.23 0.194 0.00141 0.08 0.2144 0.8996 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L01 mock treatment 0.214 0.0198 0.57 0.198 0.00541 0.3 0.6155 0.9546 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L02 mock treatment 0.204 0.00981 0.28 0.197 0.00441 0.24 0.3725 0.9973 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L03 compound treatment 0.2 0.00581 0.17 0.195 0.00241 0.13 0.2128 0.9936 1269 SPBio_003051 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L04 mock treatment 0.193 -0.00119 -0.03 0.196 0.00341 0.19 0.1092 0.5695 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L05 compound treatment 0.207 0.0128 0.37 0.2 0.00741 0.41 0.551 0.9986 3069858 SPBio_003052 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]4C3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L06 mock treatment 0.189 -0.00519 -0.15 0.187 -0.00559 -0.31 -0.3244 -0.9444 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L07 compound treatment 0.219 0.0248 0.72 0.205 0.0124 0.69 0.9912 0.9998 907479 SPBio_003053 CCCN1CCC[C@@H]2Cc3n[nH]cc3C[C@H]21 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L08 mock treatment 0.191 -0.00319 -0.09 0.19 -0.00259 -0.14 -0.1663 -0.9769 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L09 compound treatment 0.197 0.00281 0.08 0.194 0.00141 0.08 0.1125 0.9998 3188280 SPBio_003054 COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L10 mock treatment 0.19 -0.00419 -0.12 0.188 -0.00459 -0.25 -0.2649 -0.9422 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L11 compound treatment 0.199 0.00481 0.14 0.19 -0.00259 -0.14 -0.0032 -0.0163 1221 SPBio_003055 CN(C)CCOC(=O)C(c1ccccc1)C2(O)CCCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L12 mock treatment 0.2 0.00581 0.17 0.193 4.1E-4 0.02 0.1345 0.7956 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L13 compound treatment 0.195 8.12E-4 0.02 0.193 4.1E-4 0.02 0.0326 0.9999 3188281 SPBio_003056 C[C@@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]2C[C@@H](O)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L14 mock treatment 0.193 -0.00119 -0.03 0.184 -0.00859 -0.48 -0.3603 -0.7561 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L15 compound treatment 0.198 0.00381 0.11 0.192 -5.9E-4 -0.03 0.0546 0.4765 1479 SPBio_003057 CC(C)NCC(O)c1ccc(O)c(O)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L16 mock treatment 0.203 0.00881 0.25 0.181 -0.0116 -0.64 -0.2738 -0.397 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L17 compound treatment 0.12 -0.0742 -2.14 0.122 -0.0706 -3.91 -4.2737 -0.9598 2121 SPBio_003058 Oc1ccc(cc1)c2oc3cc(O)cc(O)c3c(=O)c2O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L18 mock treatment 0.192 -0.00219 -0.06 0.192 -5.9E-4 -0.03 -0.0677 -0.953 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L19 compound treatment 0.195 8.12E-4 0.02 0.192 -5.9E-4 -0.03 -0.0065 -0.1623 865102 SPBio_003059 O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L20 mock treatment 0.182 -0.0122 -0.35 0.188 -0.00459 -0.25 -0.428 -0.9873 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L21 compound treatment 0.196 0.00181 0.05 0.187 -0.00559 -0.31 -0.1818 -0.5795 3188282 SPBio_003060 CC1C(C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)c2ccccc2C1=O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L22 mock treatment 0.19 -0.00419 -0.12 0.19 -0.00259 -0.14 -0.1867 -0.9964 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L23 mock treatment 0.194 -1.88E-4 -0.01 0.198 0.00541 0.3 0.2078 0.6942 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 L24 mock treatment 0.2 0.00581 0.17 0.189 -0.00359 -0.2 -0.022 -0.0846 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M01 mock treatment 0.21 0.0158 0.46 0.192 -5.9E-4 -0.03 0.2992 0.6548 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M02 mock treatment 0.195 8.12E-4 0.02 0.204 0.0114 0.63 0.463 0.7328 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M03 compound treatment 0.193 -0.00119 -0.03 0.189 -0.00359 -0.2 -0.1647 -0.8169 2030 SPBio_003061 OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M04 compound treatment 0.219 0.0248 0.72 0.211 0.0184 1.02 1.226 0.985 3480040 SPBio_003062 COC(=O)C1=C(C)NC(=C(C1c2cccc3nonc23)C(=O)OC(C)C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M05 compound treatment 0.197 0.00281 0.08 0.189 -0.00359 -0.2 -0.0831 -0.3875 907192 SPBio_003063 CC[N+](C)(C)Cc1ccccc1Br 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M06 compound treatment 0.203 0.00881 0.25 0.189 -0.00359 -0.2 0.0392 0.1214 1077199 SPBio_003064 CCNC1(CCCCC1=O)c2cccs2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M07 compound treatment 0.194 -1.88E-4 -0.01 0.191 -0.00159 -0.09 -0.066 -0.7491 3172714 SPBio_003065 C[n+]1ccccc1/C=N/O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M08 compound treatment 0.197 0.00281 0.08 0.201 0.00841 0.47 0.3864 0.818 3069807 SPBio_003066 CNC(C)CCC=C(C)C.OC(C(O)C(O)C(=O)O)C(O)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M09 compound treatment 0.196 0.00181 0.05 0.194 0.00141 0.08 0.0921 0.981 1395 SPBio_003067 CC(COc1ccccc1)N(CCCl)Cc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M10 compound treatment 0.193 -0.00119 -0.03 0.188 -0.00459 -0.25 -0.2038 -0.7952 3188151 SPBio_003068 CC1CS(=O)(=O)CCN1/N=C/c2ccc(o2)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M11 compound treatment 0.19 -0.00419 -0.12 0.197 0.00441 0.24 0.0872 0.3203 2844 SPBio_003069 CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M12 compound treatment 0.194 -1.88E-4 -0.01 0.194 0.00141 0.08 0.0513 0.6566 1698 SPBio_003070 N#Cc1ccc(cc1)C(c2ccc(C#N)cc2)n3cncn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M13 compound treatment 0.198 0.00381 0.11 0.181 -0.0116 -0.64 -0.3757 -0.5775 1371 SPBio_003071 CN(C)c1nc(nc(n1)N(C)C)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M14 compound treatment 0.209 0.0148 0.43 0.199 0.00641 0.35 0.5527 0.9958 4425 SPBio_003072 CC(C)NCC1CCc2cc(CO)c(cc2N1)[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M15 compound treatment 0.177 -0.0172 -0.5 0.187 -0.00559 -0.31 -0.569 -0.9743 349 SPBio_003073 COc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M16 compound treatment 0.191 -0.00319 -0.09 0.188 -0.00459 -0.25 -0.2445 -0.9055 3188152 SPBio_003074 CC(N)C(=O)Nc1c(C)cccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M17 compound treatment 0.192 -0.00219 -0.06 0.185 -0.00759 -0.42 -0.3415 -0.8043 1428570 SPBio_003075 CC(C)(C)NC[C@H](O)COc1nsnc1N2CCOCC2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M18 compound treatment 0.209 0.0148 0.43 0.196 0.00341 0.19 0.4353 0.9326 3188153 SPBio_003076 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O.C(CNCc1ccccc1)NCc2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M19 compound treatment 0.182 -0.0122 -0.35 0.187 -0.00559 -0.31 -0.4671 -0.998 893 SPBio_003077 NCC(O)c1ccc(O)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M20 compound treatment 0.194 -1.88E-4 -0.01 0.195 0.00241 0.13 0.0905 0.6779 1795 SPBio_003078 Cc1nc2CCCCn2c(=O)c1CCN3CCC(CC3)c4noc5cc(F)ccc45 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M21 compound treatment 0.19 -0.00419 -0.12 0.182 -0.0106 -0.59 -0.4997 -0.8352 806 SPBio_003079 OC(=O)C1CCCNC1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M22 compound treatment 0.189 -0.00519 -0.15 0.192 -5.9E-4 -0.03 -0.1288 -0.8417 1001638 SPBio_003080 CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M23 mock treatment 0.185 -0.00919 -0.26 0.189 -0.00359 -0.2 -0.3277 -0.99 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 M24 mock treatment 0.203 0.00881 0.25 0.195 0.00241 0.13 0.2739 0.9548 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N01 mock treatment 0.204 0.00981 0.28 0.199 0.00641 0.35 0.4508 0.9937 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N02 mock treatment 0.185 -0.00919 -0.26 0.183 -0.00959 -0.53 -0.5624 -0.9484 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N03 compound treatment 0.197 0.00281 0.08 0.21 0.0174 0.96 0.7385 0.7639 3487604 SPBio_003081 CCNC1CC(N)C(OC2OC(=CCC2N)CN)C(O)C1OC3OCC(C)(O)C(NC)C3O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N04 mock treatment 0.192 -0.00219 -0.06 0.188 -0.00459 -0.25 -0.2242 -0.8567 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N05 compound treatment 0.207 0.0128 0.37 0.189 -0.00359 -0.2 0.1207 0.2878 3173761 SPBio_003082 N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c3ccccc3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N06 mock treatment 0.191 -0.00319 -0.09 0.186 -0.00659 -0.36 -0.3228 -0.8584 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N07 compound treatment 0.2 0.00581 0.17 0.194 0.00141 0.08 0.1736 0.9395 1111897 SPBio_003083 COc1ccc2nccc(C(=O)O)c2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N08 mock treatment 0.199 0.00481 0.14 0.188 -0.00459 -0.25 -0.0815 -0.2816 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N09 compound treatment 0.203 0.00881 0.25 0.194 0.00141 0.08 0.2348 0.8836 3188283 SPBio_003084 CC1O[C@@H](OC/2C[C@@H]3O[C@@](O)(C[C@H](O)[C@H]3C(=O)O)C[C@@H](O)C[C@H]4O[C@@H]4\C=C\C(=O)O[C@H](C)C\C=C\C=C\C=C\C=C2)C(O)C(N)[C@@H]1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N10 mock treatment 0.192 -0.00219 -0.06 0.187 -0.00559 -0.31 -0.2633 -0.8341 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N11 compound treatment 0.216 0.0218 0.63 0.219 0.0264 1.46 1.4778 0.929 3188284 SPBio_003085 COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)[C@]6(C)C(C(=O)OC)C(=CC=C46)C(=O)OC)c(C)c3C=C.COC(=O)CCc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(CCC(=O)O)c5C)c(C=C)c4C)C6=CC=C(C(C(=O)OC)[C@]63C)C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N12 mock treatment 0.187 -0.00719 -0.21 0.192 -5.9E-4 -0.03 -0.1696 -0.8085 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N13 compound treatment 0.191 -0.00319 -0.09 0.188 -0.00459 -0.25 -0.2445 -0.9055 1000348 SPBio_003086 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(=O)O)S[C@@H]3CN[C@@H](C3)C(=O)N(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N14 mock treatment 0.184 -0.0102 -0.29 0.186 -0.00659 -0.36 -0.4655 -0.9942 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N15 compound treatment 0.201 0.00681 0.2 0.194 0.00141 0.08 0.194 0.9182 3069861 SPBio_003087 CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N2C(C[C@@H]3CCC[C@@H]32)C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N16 mock treatment 0.187 -0.00719 -0.21 0.186 -0.00659 -0.36 -0.4043 -0.9641 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N17 compound treatment 0.187 -0.00719 -0.21 0.197 0.00441 0.24 0.0261 0.0814 1517 SPBio_003088 CCC1(NC(=O)N(C)C1=O)c2ccccc2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N18 mock treatment 0.192 -0.00219 -0.06 0.192 -5.9E-4 -0.03 -0.0677 -0.953 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N19 compound treatment 0.206 0.0118 0.34 0.206 0.0134 0.74 0.7654 0.9376 3188285 SPBio_003089 CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C2=O)c4C5=NC6(CCN(CC(C)C)CC6)NC5=C(NC(=O)/C(=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)/C)C(=O)c4c(O)c3C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N20 mock treatment 0.19 -0.00419 -0.12 0.179 -0.0136 -0.75 -0.617 -0.8102 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N21 compound treatment 0.19 -0.00419 -0.12 0.202 0.00941 0.52 0.2828 0.5292 3069862 SPBio_003090 CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N22 mock treatment 0.185 -0.00919 -0.26 0.181 -0.0116 -0.64 -0.6407 -0.9235 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N23 mock treatment 0.191 -0.00319 -0.09 0.187 -0.00559 -0.31 -0.2837 -0.8792 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 N24 mock treatment 0.189 -0.00519 -0.15 0.189 -0.00359 -0.2 -0.2462 -0.9902 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O01 mock treatment 0.202 0.00781 0.23 0.224 0.0314 1.74 1.3881 0.7921 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O02 mock treatment 0.198 0.00381 0.11 0.198 0.00541 0.3 0.2894 0.9075 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O03 compound treatment 0.189 -0.00519 -0.15 0.198 0.00541 0.3 0.1059 0.3166 2660 SPBio_003091 CCN(C(=O)/C=C/C)c1ccccc1C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O04 compound treatment 0.135 -0.0592 -1.71 0.185 -0.00759 -0.42 -1.5032 -0.8556 2080909 SPBio_003092 CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O05 compound treatment 0.194 -1.88E-4 -0.01 0.193 4.1E-4 0.02 0.0122 0.524 351 SPBio_003093 CC(C)NCC(O)COc1cccc2ccccc12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O06 compound treatment 0.2 0.00581 0.17 0.194 0.00141 0.08 0.1736 0.9395 3069809 SPBio_003094 CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O07 compound treatment 0.198 0.00381 0.11 0.186 -0.00659 -0.36 -0.1801 -0.473 1001857 SPBio_003095 CC(C)NC[C@@H](O)COc1ccc(CC(=O)N)cc1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O08 compound treatment 0.191 -0.00319 -0.09 0.212 0.0194 1.07 0.6944 0.6443 3188154 SPBio_003096 CC(=O)CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O09 compound treatment 0.188 -0.00619 -0.18 0.18 -0.0126 -0.7 -0.6187 -0.8604 3188022 SPBio_003097 CC(C)(C)CC(C)(C)c1ccc(OCOCCOCCO)c(Cc2cc(cc(Cc3cc(ccc3OCOCCOCCO)C(C)(C)CC(C)(C)C)c2OCOCCOCCO)C(C)(C)CC(C)(C)C)c1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O10 compound treatment 0.194 -1.88E-4 -0.01 0.201 0.00841 0.47 0.3252 0.6988 3177327 SPBio_003098 CC(=O)O[C@H]1[C@H](C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(=O)C)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)[N+]5(C)CCCCC5)[N+]6(C)CCCCC6 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O11 compound treatment 0.188 -0.00619 -0.18 0.188 -0.00459 -0.25 -0.3057 -0.985 3069742 SPBio_003099 CS(=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O12 compound treatment 0.188 -0.00619 -0.18 0.206 0.0134 0.74 0.3986 0.5223 1511611 SPBio_003100 CCc1c(C)[nH]c2CCC(CN3CCOCC3)C(=O)c12 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O13 compound treatment 0.203 0.00881 0.25 0.176 -0.0166 -0.92 -0.4695 -0.4929 4369 SPBio_003101 CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O14 compound treatment 0.194 -1.88E-4 -0.01 0.197 0.00441 0.24 0.1687 0.6913 3188155 SPBio_003102 OC/C=C\1/[C@@H]2C[C@@H]3[C@@H](CC[C@]34C5N(C=C6C7N(C=C52)c8ccccc8[C@]97CC[C@@H]%10[C@H]9C[C@H]6\C(=C\CO)\N%10CC=C)c%11ccccc%114)N1CC=C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O15 compound treatment 0.175 -0.0192 -0.55 0.183 -0.00959 -0.53 -0.7662 -0.9998 3069771 SPBio_003103 C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC[C@@H]1C(=O)CO 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O16 compound treatment 0.204 0.00981 0.28 0.18 -0.0126 -0.7 -0.2926 -0.3892 2747 SPBio_003104 Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O17 compound treatment 0.197 0.00281 0.08 0.203 0.0104 0.58 0.4646 0.7988 1000212 SPBio_003105 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O18 compound treatment 0.201 0.00681 0.2 0.197 0.00441 0.24 0.3114 0.9942 3069810 SPBio_003106 COc1ccc(C[C@](C)(N)C(=O)O)cc1OC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O19 compound treatment 0.196 0.00181 0.05 0.192 -5.9E-4 -0.03 0.0139 0.225 4481 SPBio_003107 CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O20 compound treatment 0.199 0.00481 0.14 0.195 0.00241 0.13 0.1924 0.9998 3069811 SPBio_003108 C[C@@H]1CN(CC[C@]1(C(=O)O)c2ccccc2)[C@H]3CC[C@](CC3)(C#N)c4ccc(F)cc4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O21 compound treatment 0.182 -0.0122 -0.35 0.191 -0.00159 -0.09 -0.3106 -0.8577 1167 SPBio_003109 NCCCCCC(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O22 compound treatment 0.228 0.0338 0.97 0.229 0.0364 2.01 2.1136 0.9445 3188156 SPBio_003110 CN(C)c1ccc2[n+](C)c(/C=C\c3cc(C)n(c3C)c4ccccc4)ccc2c1.OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(=O)O)c1O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O23 mock treatment 0.179 -0.0152 -0.44 0.189 -0.00359 -0.2 -0.45 -0.9361 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 O24 mock treatment 0.211 0.0168 0.48 0.194 0.00141 0.08 0.3978 0.8105 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P01 mock treatment 0.221 0.0268 0.77 0.232 0.0394 2.18 2.0883 0.9027 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P02 mock treatment 0.213 0.0188 0.54 0.204 0.0114 0.63 0.8298 0.9971 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P03 compound treatment 0.228 0.0338 0.97 0.208 0.0154 0.85 1.292 0.9978 3856 SPBio_003111 CNC1(C)C2CCC(C2)C1(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P04 mock treatment 0.207 0.0128 0.37 0.2 0.00741 0.41 0.551 0.9986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P05 compound treatment 0.193 -0.00119 -0.03 0.195 0.00241 0.13 0.0701 0.5091 3199 SPBio_003112 CNNCc1ccc(cc1)C(=O)NC(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P06 mock treatment 0.212 0.0178 0.51 0.197 0.00441 0.24 0.5356 0.9422 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P07 compound treatment 0.215 0.0208 0.6 0.205 0.0124 0.69 0.9097 0.9977 3188286 SPBio_003113 NCCCC(N)CC(=O)NC1CNC(=O)C(NC(=O)/C(=C/NC(=O)N)/NC(=O)C(CO)NC(=O)C(CO)NC1=O)C2CC(O)N=C(N)N2 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P08 mock treatment 0.193 -0.00119 -0.03 0.192 -5.9E-4 -0.03 -0.0473 -0.9997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P09 compound treatment 0.202 0.00781 0.23 0.203 0.0104 0.58 0.5665 0.916 3069863 SPBio_003114 CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P10 mock treatment 0.193 -0.00119 -0.03 0.192 -5.9E-4 -0.03 -0.0473 -0.9997 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P11 compound treatment 0.201 0.00681 0.2 0.198 0.00541 0.3 0.3505 0.9791 1509 SPBio_003115 Cn1c(COC(=O)N)ncc1[N+](=O)[O-] 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P12 mock treatment 0.197 0.00281 0.08 0.205 0.0124 0.69 0.5429 0.7851 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P13 compound treatment 0.2 0.00581 0.17 0.209 0.0164 0.91 0.7605 0.8237 1829 SPBio_003116 CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(cc12)S(=O)(=O)N 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P14 mock treatment 0.2 0.00581 0.17 0.202 0.00941 0.52 0.4866 0.8897 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P15 compound treatment 0.205 0.0108 0.31 0.195 0.00241 0.13 0.3147 0.9283 1078453 SPBio_003117 Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P16 mock treatment 0.205 0.0108 0.31 0.196 0.00341 0.19 0.3538 0.9711 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P17 compound treatment 0.224 0.0298 0.86 0.211 0.0184 1.02 1.3279 0.9964 3188288 SPBio_003118 CO/N=C(/C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C[N+]3(C)CCCC3)\c4csc(N)n4 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P18 mock treatment 0.209 0.0148 0.43 0.192 -5.9E-4 -0.03 0.2788 0.6511 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P19 compound treatment 0.197 0.00281 0.08 0.21 0.0174 0.96 0.7385 0.7639 3188289 SPBio_003119 C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)COC(=O)C(C)(C)C 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P20 mock treatment 0.214 0.0198 0.57 0.197 0.00441 0.24 0.5763 0.9281 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P21 compound treatment 0.203 0.00881 0.25 0.206 0.0134 0.74 0.7043 0.898 2884 SPBio_003120 CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P22 mock treatment 0.193 -0.00119 -0.03 0.201 0.00841 0.47 0.3048 0.6533 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P23 mock treatment 0.202 0.00781 0.23 0.203 0.0104 0.58 0.5665 0.916 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.2167 P24 mock treatment 0.223 0.0288 0.83 0.234 0.0414 2.29 2.2073 0.9057 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A01 mock treatment 0.25 0.0268 0.77 0.19 0.00333 0.18 0.6754 0.8519 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A02 mock treatment 0.245 0.0218 0.63 0.197 0.0103 0.57 0.8474 0.9989 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A03 mock treatment 0.213 -0.0102 -0.3 0.199 0.0123 0.68 0.2734 0.3679 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A04 mock treatment 0.195 -0.0282 -0.81 0.2 0.0133 0.74 -0.0543 -0.0494 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A05 mock treatment 0.208 -0.0152 -0.44 0.195 0.00833 0.46 0.015 0.0236 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A06 mock treatment 0.245 0.0218 0.63 0.19 0.00333 0.18 0.5735 0.8776 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A07 mock treatment 0.187 -0.0362 -1.04 0.194 0.00733 0.41 -0.4521 -0.4034 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A08 mock treatment 0.218 -0.00525 -0.15 0.181 -0.00567 -0.31 -0.3289 -0.9439 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A09 mock treatment 0.204 -0.0192 -0.55 0.183 -0.00367 -0.2 -0.536 -0.9072 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A10 mock treatment 0.213 -0.0102 -0.3 0.179 -0.00767 -0.42 -0.509 -0.9843 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A11 mock treatment 0.209 -0.0142 -0.41 0.188 0.00133 0.07 -0.2384 -0.5717 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A12 mock treatment 0.206 -0.0172 -0.5 0.187 3.26E-4 0.02 -0.3387 -0.681 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A13 mock treatment 0.193 -0.0302 -0.87 0.187 3.26E-4 0.02 -0.6037 -0.6923 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A14 mock treatment 0.209 -0.0142 -0.41 0.181 -0.00567 -0.31 -0.5123 -0.9912 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A15 mock treatment 0.205 -0.0182 -0.53 0.183 -0.00367 -0.2 -0.5156 -0.9145 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A16 mock treatment 0.21 -0.0132 -0.38 0.187 3.26E-4 0.02 -0.2572 -0.6729 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A17 mock treatment 0.21 -0.0132 -0.38 0.184 -0.00267 -0.15 -0.3746 -0.9148 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A18 mock treatment 0.215 -0.00825 -0.24 0.193 0.00633 0.35 0.0795 0.1878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A19 mock treatment 0.241 0.0178 0.51 0.19 0.00333 0.18 0.492 0.9047 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A20 mock treatment 0.211 -0.0122 -0.35 0.191 0.00433 0.24 -0.0803 -0.1883 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A21 mock treatment 0.199 -0.0242 -0.7 0.188 0.00133 0.07 -0.4423 -0.6294 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A22 mock treatment 0.221 -0.00225 -0.06 0.187 3.26E-4 0.02 -0.033 -0.4911 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A23 mock treatment 0.247 0.0238 0.68 0.181 -0.00567 -0.31 0.2622 0.3481 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base A24 mock treatment 0.24 0.0168 0.48 0.235 0.0483 2.67 2.2322 0.8215 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B01 mock treatment 0.23 0.00675 0.19 0.195 0.00833 0.46 0.4634 0.9266 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B02 mock treatment 0.205 -0.0182 -0.53 0.197 0.0103 0.57 0.0321 0.0414 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B03 mock treatment 0.207 -0.0162 -0.47 0.2 0.0133 0.74 0.1903 0.2178 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B04 mock treatment 0.201 -0.0222 -0.64 0.197 0.0103 0.57 -0.0494 -0.0575 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B05 mock treatment 0.22 -0.00325 -0.09 0.197 0.0103 0.57 0.3379 0.5836 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B06 mock treatment 0.217 -0.00625 -0.18 0.19 0.00333 0.18 0.0028 0.0111 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B07 mock treatment 0.211 -0.0122 -0.35 0.193 0.00633 0.35 -0.0021 -0.0042 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B08 mock treatment 0.203 -0.0202 -0.58 0.192 0.00533 0.29 -0.2042 -0.3124 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B09 mock treatment 0.211 -0.0122 -0.35 0.196 0.00933 0.52 0.1153 0.1844 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B10 mock treatment 0.2 -0.0232 -0.67 0.184 -0.00267 -0.15 -0.5784 -0.8429 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B11 mock treatment 0.224 7.54E-4 0.02 0.191 0.00433 0.24 0.1846 0.7682 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B12 mock treatment 0.205 -0.0182 -0.53 0.191 0.00433 0.24 -0.2026 -0.3506 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B13 mock treatment 0.206 -0.0172 -0.5 0.19 0.00333 0.18 -0.2213 -0.4176 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B14 mock treatment 0.212 -0.0112 -0.32 0.193 0.00633 0.35 0.0183 0.0384 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B15 mock treatment 0.214 -0.00925 -0.27 0.193 0.00633 0.35 0.0591 0.1343 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B16 mock treatment 0.212 -0.0112 -0.32 0.189 0.00233 0.13 -0.1382 -0.3962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B17 mock treatment 0.217 -0.00625 -0.18 0.194 0.00733 0.41 0.1593 0.3593 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B18 mock treatment 0.206 -0.0172 -0.5 0.188 0.00133 0.07 -0.2996 -0.5962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B19 mock treatment 0.204 -0.0192 -0.55 0.188 0.00133 0.07 -0.3403 -0.6083 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B20 mock treatment 0.204 -0.0192 -0.55 0.191 0.00433 0.24 -0.223 -0.3691 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B21 mock treatment 0.217 -0.00625 -0.18 0.195 0.00833 0.46 0.1985 0.4013 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B22 mock treatment 0.199 -0.0242 -0.7 0.18 -0.00667 -0.37 -0.7552 -0.9555 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B23 mock treatment 0.215 -0.00825 -0.24 0.186 -6.74E-4 -0.04 -0.1944 -0.8081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base B24 mock treatment 0.227 0.00375 0.11 0.191 0.00433 0.24 0.2458 0.9356 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C01 mock treatment 0.207 -0.0162 -0.47 0.195 0.00833 0.46 -0.0053 -0.0081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C02 mock treatment 0.202 -0.0212 -0.61 0.186 -6.74E-4 -0.04 -0.4594 -0.7488 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C03 mock treatment 0.188 -0.0352 -1.02 0.177 -0.00967 -0.54 -1.0968 -0.9552 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C04 mock treatment 0.183 -0.0402 -1.16 0.18 -0.00667 -0.37 -1.0813 -0.8883 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C05 mock treatment 0.271 0.0478 1.38 0.181 -0.00567 -0.31 0.7513 0.5322 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C06 mock treatment 0.29 0.0668 1.92 0.174 -0.0127 -0.7 0.8647 0.4222 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C07 mock treatment 0.291 0.0678 1.95 0.179 -0.00767 -0.42 1.0807 0.5407 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C08 mock treatment 0.282 0.0588 1.69 0.182 -0.00467 -0.26 1.0146 0.5923 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C09 mock treatment 0.286 0.0628 1.81 0.181 -0.00567 -0.31 1.057 0.5758 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C10 mock treatment 0.286 0.0628 1.81 0.181 -0.00567 -0.31 1.057 0.5758 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C11 mock treatment 0.285 0.0618 1.78 0.184 -0.00267 -0.15 1.154 0.6461 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C12 mock treatment 0.287 0.0638 1.84 0.175 -0.0117 -0.65 0.8426 0.4326 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C13 mock treatment 0.27 0.0468 1.35 0.18 -0.00667 -0.37 0.6918 0.4951 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C14 mock treatment 0.258 0.0348 1.0 0.186 -6.74E-4 -0.04 0.682 0.6803 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C15 mock treatment 0.237 0.0138 0.4 0.184 -0.00267 -0.15 0.1757 0.4153 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C16 mock treatment 0.193 -0.0302 -0.87 0.182 -0.00467 -0.26 -0.7993 -0.879 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C17 mock treatment 0.271 0.0478 1.38 0.188 0.00133 0.07 1.0252 0.7438 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C18 mock treatment 0.269 0.0458 1.32 0.174 -0.0127 -0.7 0.4367 0.2924 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C19 mock treatment 0.26 0.0368 1.06 0.183 -0.00367 -0.2 0.6053 0.5612 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C20 mock treatment 0.239 0.0158 0.45 0.18 -0.00667 -0.37 0.06 0.1025 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C21 mock treatment 0.21 -0.0132 -0.38 0.179 -0.00767 -0.42 -0.5702 -0.9986 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C22 mock treatment 0.197 -0.0262 -0.76 0.177 -0.00967 -0.54 -0.9134 -0.9856 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C23 mock treatment 0.188 -0.0352 -1.02 0.181 -0.00567 -0.31 -0.9403 -0.8844 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base C24 mock treatment 0.219 -0.00425 -0.12 0.194 0.00733 0.41 0.2001 0.4726 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D01 mock treatment 0.22 -0.00325 -0.09 0.201 0.0143 0.79 0.4944 0.6194 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D02 mock treatment 0.211 -0.0122 -0.35 0.189 0.00233 0.13 -0.1586 -0.422 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D03 mock treatment 0.214 -0.00925 -0.27 0.192 0.00533 0.29 0.02 0.0502 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D04 mock treatment 0.267 0.0438 1.26 0.19 0.00333 0.18 1.0219 0.8018 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D05 mock treatment 0.313 0.0898 2.59 0.182 -0.00467 -0.26 1.6464 0.6333 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D06 mock treatment 0.315 0.0918 2.64 0.181 -0.00567 -0.31 1.648 0.6188 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D07 mock treatment 0.324 0.101 2.9 0.186 -6.74E-4 -0.04 2.0271 0.698 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D08 mock treatment 0.326 0.103 2.96 0.19 0.00333 0.18 2.2243 0.7496 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D09 mock treatment 0.32 0.0968 2.79 0.184 -0.00267 -0.15 1.8673 0.6687 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D10 mock treatment 0.307 0.0838 2.41 0.182 -0.00467 -0.26 1.5241 0.6278 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D11 mock treatment 0.306 0.0828 2.39 0.188 0.00133 0.07 1.7385 0.7285 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D12 mock treatment 0.299 0.0758 2.18 0.183 -0.00367 -0.2 1.4002 0.6385 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D13 mock treatment 0.28 0.0568 1.64 0.187 3.26E-4 0.02 1.1695 0.7149 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D14 mock treatment 0.27 0.0468 1.35 0.182 -0.00467 -0.26 0.77 0.5612 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D15 mock treatment 0.28 0.0568 1.64 0.177 -0.00967 -0.54 0.7782 0.4522 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D16 mock treatment 0.307 0.0838 2.41 0.185 -0.00167 -0.09 1.6415 0.6795 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D17 mock treatment 0.324 0.101 2.9 0.18 -0.00667 -0.37 1.7923 0.6123 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D18 mock treatment 0.286 0.0628 1.81 0.183 -0.00367 -0.2 1.1352 0.6237 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D19 mock treatment 0.266 0.0428 1.23 0.177 -0.00967 -0.54 0.4929 0.3669 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D20 mock treatment 0.28 0.0568 1.64 0.181 -0.00567 -0.31 0.9347 0.5612 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D21 mock treatment 0.27 0.0468 1.35 0.177 -0.00967 -0.54 0.5744 0.3961 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D22 mock treatment 0.202 -0.0212 -0.61 0.182 -0.00467 -0.26 -0.6159 -0.9265 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D23 mock treatment 0.206 -0.0172 -0.5 0.18 -0.00667 -0.37 -0.6126 -0.9893 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base D24 mock treatment 0.211 -0.0122 -0.35 0.186 -6.74E-4 -0.04 -0.2759 -0.7775 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E01 mock treatment 0.207 -0.0162 -0.47 0.195 0.00833 0.46 -0.0053 -0.0081 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E02 mock treatment 0.218 -0.00525 -0.15 0.201 0.0143 0.79 0.4536 0.5621 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E03 mock treatment 0.207 -0.0162 -0.47 0.188 0.00133 0.07 -0.2792 -0.5891 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E04 mock treatment 0.296 0.0728 2.1 0.185 -0.00167 -0.09 1.4173 0.6752 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E05 mock treatment 0.333 0.11 3.16 0.192 0.00533 0.29 2.4452 0.7696 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E06 mock treatment 0.327 0.104 2.99 0.188 0.00133 0.07 2.1665 0.7242 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E07 mock treatment 0.339 0.116 3.34 0.193 0.00633 0.35 2.6067 0.777 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E08 mock treatment 0.315 0.0918 2.64 0.197 0.0103 0.57 2.274 0.8405 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E09 mock treatment 0.293 0.0698 2.01 0.201 0.0143 0.79 1.9821 0.9172 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E10 mock treatment 0.295 0.0718 2.07 0.192 0.00533 0.29 1.6708 0.7998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E11 mock treatment 0.326 0.103 2.96 0.184 -0.00267 -0.15 1.9896 0.671 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E12 mock treatment 0.279 0.0558 1.61 0.197 0.0103 0.57 1.5403 0.9031 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E13 mock treatment 0.323 0.0998 2.88 0.183 -0.00367 -0.2 1.8893 0.6555 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E14 mock treatment 0.308 0.0848 2.44 0.183 -0.00367 -0.2 1.5836 0.646 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E15 mock treatment 0.295 0.0718 2.07 0.192 0.00533 0.29 1.6708 0.7998 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E16 mock treatment 0.311 0.0878 2.53 0.192 0.00533 0.29 1.9969 0.7842 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E17 mock treatment 0.329 0.106 3.05 0.182 -0.00467 -0.26 1.9725 0.6448 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E18 mock treatment 0.299 0.0758 2.18 0.191 0.00433 0.24 1.7132 0.78 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E19 mock treatment 0.264 0.0408 1.17 0.185 -0.00167 -0.09 0.7651 0.6493 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E20 mock treatment 0.263 0.0398 1.15 0.185 -0.00167 -0.09 0.7447 0.6478 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E21 mock treatment 0.263 0.0398 1.15 0.187 3.26E-4 0.02 0.823 0.7182 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E22 mock treatment 0.214 -0.00925 -0.27 0.188 0.00133 0.07 -0.1365 -0.494 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E23 mock treatment 0.196 -0.0272 -0.79 0.183 -0.00367 -0.2 -0.699 -0.8617 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base E24 mock treatment 0.215 -0.00825 -0.24 0.199 0.0123 0.68 0.3142 0.435 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F01 mock treatment 0.217 -0.00625 -0.18 0.191 0.00433 0.24 0.042 0.1401 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F02 mock treatment 0.202 -0.0212 -0.61 0.189 0.00233 0.13 -0.342 -0.5465 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F03 mock treatment 0.21 -0.0132 -0.38 0.19 0.00333 0.18 -0.1398 -0.3299 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F04 mock treatment 0.32 0.0968 2.79 0.183 -0.00367 -0.2 1.8282 0.6538 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F05 mock treatment 0.356 0.133 3.83 0.191 0.00433 0.24 2.8749 0.7499 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F06 mock treatment 0.345 0.122 3.51 0.192 0.00533 0.29 2.6898 0.7638 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F07 mock treatment 0.337 0.114 3.28 0.194 0.00733 0.41 2.605 0.7885 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F08 mock treatment 0.316 0.0928 2.67 0.19 0.00333 0.18 2.0205 0.754 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F09 mock treatment 0.309 0.0858 2.47 0.182 -0.00467 -0.26 1.5649 0.6297 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F10 mock treatment 0.316 0.0928 2.67 0.19 0.00333 0.18 2.0205 0.754 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F11 mock treatment 0.33 0.107 3.08 0.183 -0.00367 -0.2 2.032 0.659 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F12 mock treatment 0.327 0.104 2.99 0.186 -6.74E-4 -0.04 2.0882 0.6982 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F13 mock treatment 0.314 0.0908 2.62 0.188 0.00133 0.07 1.9015 0.7267 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F14 mock treatment 0.319 0.0958 2.76 0.186 -6.74E-4 -0.04 1.9252 0.6975 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F15 mock treatment 0.308 0.0848 2.44 0.184 -0.00267 -0.15 1.6227 0.6631 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F16 mock treatment 0.313 0.0898 2.59 0.185 -0.00167 -0.09 1.7638 0.6814 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F17 mock treatment 0.317 0.0938 2.7 0.188 0.00133 0.07 1.9627 0.726 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F18 mock treatment 0.325 0.102 2.93 0.187 3.26E-4 0.02 2.0866 0.7114 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F19 mock treatment 0.306 0.0828 2.39 0.19 0.00333 0.18 1.8167 0.7594 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F20 mock treatment 0.279 0.0558 1.61 0.185 -0.00167 -0.09 1.0708 0.6653 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F21 mock treatment 0.239 0.0158 0.45 0.194 0.00733 0.41 0.6077 0.9984 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F22 mock treatment 0.206 -0.0172 -0.5 0.188 0.00133 0.07 -0.2996 -0.5962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F23 mock treatment 0.206 -0.0172 -0.5 0.188 0.00133 0.07 -0.2996 -0.5962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base F24 mock treatment 0.213 -0.0102 -0.3 0.191 0.00433 0.24 -0.0396 -0.104 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G01 mock treatment 0.2 -0.0232 -0.67 0.185 -0.00167 -0.09 -0.5392 -0.7973 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G02 mock treatment 0.19 -0.0332 -0.96 0.188 0.00133 0.07 -0.6257 -0.651 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G03 mock treatment 0.221 -0.00225 -0.06 0.179 -0.00767 -0.42 -0.346 -0.8056 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G04 mock treatment 0.314 0.0908 2.62 0.189 0.00233 0.13 1.9406 0.741 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G05 mock treatment 0.326 0.103 2.96 0.182 -0.00467 -0.26 1.9113 0.6429 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G06 mock treatment 0.293 0.0698 2.01 0.183 -0.00367 -0.2 1.2779 0.6324 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G07 mock treatment 0.317 0.0938 2.7 0.19 0.00333 0.18 2.0409 0.7535 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G08 mock treatment 0.287 0.0638 1.84 0.185 -0.00167 -0.09 1.2339 0.6706 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G09 mock treatment 0.281 0.0578 1.66 0.176 -0.0107 -0.59 0.7595 0.43 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G10 mock treatment 0.269 0.0458 1.32 0.19 0.00333 0.18 1.0626 0.7981 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G11 mock treatment 0.312 0.0888 2.56 0.181 -0.00567 -0.31 1.5869 0.6157 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G12 mock treatment 0.249 0.0258 0.74 0.187 3.26E-4 0.02 0.5377 0.7241 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G13 mock treatment 0.283 0.0598 1.72 0.182 -0.00467 -0.26 1.035 0.5943 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G14 mock treatment 0.263 0.0398 1.15 0.189 0.00233 0.13 0.9012 0.7816 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G15 mock treatment 0.298 0.0748 2.15 0.183 -0.00367 -0.2 1.3798 0.6376 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G16 mock treatment 0.34 0.117 3.37 0.182 -0.00467 -0.26 2.1967 0.6509 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G17 mock treatment 0.307 0.0838 2.41 0.185 -0.00167 -0.09 1.6415 0.6795 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G18 mock treatment 0.279 0.0558 1.61 0.187 3.26E-4 0.02 1.1491 0.715 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G19 mock treatment 0.296 0.0728 2.1 0.181 -0.00567 -0.31 1.2608 0.5946 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G20 mock treatment 0.29 0.0668 1.92 0.18 -0.00667 -0.37 1.0994 0.5612 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G21 mock treatment 0.241 0.0178 0.51 0.184 -0.00267 -0.15 0.2572 0.4829 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G22 mock treatment 0.213 -0.0102 -0.3 0.185 -0.00167 -0.09 -0.2743 -0.8863 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G23 mock treatment 0.196 -0.0272 -0.79 0.184 -0.00267 -0.15 -0.6599 -0.8258 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base G24 mock treatment 0.209 -0.0142 -0.41 0.19 0.00333 0.18 -0.1602 -0.356 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H01 mock treatment 0.212 -0.0112 -0.32 0.197 0.0103 0.57 0.1748 0.2661 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H02 mock treatment 0.206 -0.0172 -0.5 0.175 -0.0117 -0.65 -0.8082 -0.9916 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H03 mock treatment 0.205 -0.0182 -0.53 0.182 -0.00467 -0.26 -0.5547 -0.9466 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H04 mock treatment 0.297 0.0738 2.13 0.178 -0.00867 -0.48 1.1638 0.534 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H05 mock treatment 0.321 0.0978 2.82 0.182 -0.00467 -0.26 1.8094 0.6395 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H06 mock treatment 0.307 0.0838 2.41 0.182 -0.00467 -0.26 1.5241 0.6278 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H07 mock treatment 0.327 0.104 2.99 0.183 -0.00367 -0.2 1.9708 0.6575 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H08 mock treatment 0.301 0.0778 2.24 0.183 -0.00367 -0.2 1.441 0.6403 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H09 mock treatment 0.291 0.0678 1.95 0.186 -6.74E-4 -0.04 1.3545 0.6935 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H10 mock treatment 0.304 0.0808 2.33 0.181 -0.00567 -0.31 1.4238 0.6062 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H11 mock treatment 0.285 0.0618 1.78 0.182 -0.00467 -0.26 1.0757 0.5981 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H12 mock treatment 0.293 0.0698 2.01 0.179 -0.00767 -0.42 1.1214 0.5457 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H13 mock treatment 0.32 0.0968 2.79 0.183 -0.00367 -0.2 1.8282 0.6538 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H14 mock treatment 0.294 0.0708 2.04 0.181 -0.00567 -0.31 1.22 0.5913 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H15 mock treatment 0.306 0.0828 2.39 0.182 -0.00467 -0.26 1.5037 0.6268 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H16 mock treatment 0.304 0.0808 2.33 0.182 -0.00467 -0.26 1.463 0.6247 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H17 mock treatment 0.302 0.0788 2.27 0.184 -0.00267 -0.15 1.5005 0.6596 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H18 mock treatment 0.277 0.0538 1.55 0.185 -0.00167 -0.09 1.0301 0.6637 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H19 mock treatment 0.298 0.0748 2.15 0.182 -0.00467 -0.26 1.3407 0.6178 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H20 mock treatment 0.28 0.0568 1.64 0.185 -0.00167 -0.09 1.0912 0.666 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H21 mock treatment 0.228 0.00475 0.14 0.183 -0.00367 -0.2 -0.0468 -0.1911 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H22 mock treatment 0.194 -0.0292 -0.84 0.181 -0.00567 -0.31 -0.818 -0.9094 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H23 mock treatment 0.201 -0.0222 -0.64 0.187 3.26E-4 0.02 -0.4406 -0.6869 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base H24 mock treatment 0.21 -0.0132 -0.38 0.188 0.00133 0.07 -0.2181 -0.5609 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I01 mock treatment 0.206 -0.0172 -0.5 0.199 0.0123 0.68 0.1308 0.155 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I02 mock treatment 0.208 -0.0152 -0.44 0.193 0.00633 0.35 -0.0632 -0.1125 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I03 mock treatment 0.213 -0.0102 -0.3 0.183 -0.00367 -0.2 -0.3525 -0.9834 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I04 mock treatment 0.289 0.0658 1.9 0.183 -0.00367 -0.2 1.1964 0.6277 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I05 mock treatment 0.29 0.0668 1.92 0.184 -0.00267 -0.15 1.2559 0.6508 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I06 mock treatment 0.283 0.0598 1.72 0.188 0.00133 0.07 1.2697 0.7366 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I07 mock treatment 0.262 0.0388 1.12 0.188 0.00133 0.07 0.8417 0.7519 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I08 mock treatment 0.307 0.0838 2.41 0.188 0.00133 0.07 1.7589 0.7283 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I09 mock treatment 0.286 0.0628 1.81 0.193 0.00633 0.35 1.5265 0.8286 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I10 mock treatment 0.264 0.0408 1.17 0.193 0.00633 0.35 1.0781 0.8796 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I11 mock treatment 0.249 0.0258 0.74 0.185 -0.00167 -0.09 0.4594 0.6141 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I12 mock treatment 0.218 -0.00525 -0.15 0.186 -6.74E-4 -0.04 -0.1333 -0.8558 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I13 mock treatment 0.242 0.0188 0.54 0.181 -0.00567 -0.31 0.1602 0.2564 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I14 mock treatment 0.238 0.0148 0.43 0.178 -0.00867 -0.48 -0.0386 -0.0603 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I15 mock treatment 0.273 0.0498 1.43 0.174 -0.0127 -0.7 0.5182 0.3246 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I16 mock treatment 0.292 0.0688 1.98 0.185 -0.00167 -0.09 1.3358 0.6733 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I17 mock treatment 0.314 0.0908 2.62 0.187 3.26E-4 0.02 1.8624 0.712 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I18 mock treatment 0.302 0.0788 2.27 0.191 0.00433 0.24 1.7743 0.7774 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I19 mock treatment 0.296 0.0728 2.1 0.176 -0.0107 -0.59 1.0652 0.4889 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I20 mock treatment 0.256 0.0328 0.94 0.181 -0.00567 -0.31 0.4456 0.4479 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I21 mock treatment 0.201 -0.0222 -0.64 0.183 -0.00367 -0.2 -0.5971 -0.8877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I22 mock treatment 0.205 -0.0182 -0.53 0.188 0.00133 0.07 -0.32 -0.6026 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I23 mock treatment 0.197 -0.0262 -0.76 0.184 -0.00267 -0.15 -0.6395 -0.8297 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base I24 mock treatment 0.202 -0.0212 -0.61 0.2 0.0133 0.74 0.0884 0.0922 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J01 mock treatment 0.206 -0.0172 -0.5 0.185 -0.00167 -0.09 -0.417 -0.8246 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J02 mock treatment 0.202 -0.0212 -0.61 0.177 -0.00967 -0.54 -0.8115 -0.9977 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J03 mock treatment 0.196 -0.0272 -0.79 0.179 -0.00767 -0.42 -0.8555 -0.9583 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J04 mock treatment 0.289 0.0658 1.9 0.182 -0.00467 -0.26 1.1573 0.605 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J05 mock treatment 0.315 0.0918 2.64 0.183 -0.00367 -0.2 1.7263 0.6508 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J06 mock treatment 0.323 0.0998 2.88 0.18 -0.00667 -0.37 1.772 0.6113 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J07 mock treatment 0.292 0.0688 1.98 0.183 -0.00367 -0.2 1.2575 0.6313 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J08 mock treatment 0.327 0.104 2.99 0.183 -0.00367 -0.2 1.9708 0.6575 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J09 mock treatment 0.311 0.0878 2.53 0.181 -0.00567 -0.31 1.5665 0.6146 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J10 mock treatment 0.297 0.0738 2.13 0.178 -0.00867 -0.48 1.1638 0.534 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J11 mock treatment 0.299 0.0758 2.18 0.179 -0.00767 -0.42 1.2437 0.5591 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J12 mock treatment 0.277 0.0538 1.55 0.178 -0.00867 -0.48 0.7562 0.4662 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J13 mock treatment 0.301 0.0778 2.24 0.175 -0.0117 -0.65 1.128 0.4836 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J14 mock treatment 0.292 0.0688 1.98 0.176 -0.0107 -0.59 0.9837 0.4757 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J15 mock treatment 0.286 0.0628 1.81 0.181 -0.00567 -0.31 1.057 0.5758 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J16 mock treatment 0.298 0.0748 2.15 0.179 -0.00767 -0.42 1.2233 0.5571 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J17 mock treatment 0.292 0.0688 1.98 0.187 3.26E-4 0.02 1.414 0.7135 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J18 mock treatment 0.301 0.0778 2.24 0.185 -0.00167 -0.09 1.5192 0.6773 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J19 mock treatment 0.308 0.0848 2.44 0.18 -0.00667 -0.37 1.4662 0.5935 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J20 mock treatment 0.262 0.0388 1.12 0.175 -0.0117 -0.65 0.3331 0.2582 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J21 mock treatment 0.202 -0.0212 -0.61 0.18 -0.00667 -0.37 -0.6941 -0.9707 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J22 mock treatment 0.186 -0.0372 -1.07 0.179 -0.00767 -0.42 -1.0593 -0.9176 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J23 mock treatment 0.206 -0.0172 -0.5 0.187 3.26E-4 0.02 -0.3387 -0.681 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base J24 mock treatment 0.205 -0.0182 -0.53 0.187 3.26E-4 0.02 -0.3591 -0.6824 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K01 mock treatment 0.207 -0.0162 -0.47 0.194 0.00733 0.41 -0.0445 -0.0718 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K02 mock treatment 0.204 -0.0192 -0.55 0.195 0.00833 0.46 -0.0665 -0.0922 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K03 mock treatment 0.197 -0.0262 -0.76 0.184 -0.00267 -0.15 -0.6395 -0.8297 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K04 mock treatment 0.272 0.0488 1.41 0.187 3.26E-4 0.02 1.0064 0.7161 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K05 mock treatment 0.296 0.0728 2.1 0.181 -0.00567 -0.31 1.2608 0.5946 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K06 mock treatment 0.282 0.0588 1.69 0.189 0.00233 0.13 1.2885 0.7587 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K07 mock treatment 0.266 0.0428 1.23 0.177 -0.00967 -0.54 0.4929 0.3669 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K08 mock treatment 0.287 0.0638 1.84 0.187 3.26E-4 0.02 1.3121 0.714 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K09 mock treatment 0.256 0.0328 0.94 0.181 -0.00567 -0.31 0.4456 0.4479 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K10 mock treatment 0.242 0.0188 0.54 0.184 -0.00267 -0.15 0.2776 0.4954 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K11 mock treatment 0.232 0.00875 0.25 0.184 -0.00267 -0.15 0.0738 0.2524 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K12 mock treatment 0.212 -0.0112 -0.32 0.191 0.00433 0.24 -0.0599 -0.1487 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K13 mock treatment 0.261 0.0378 1.09 0.175 -0.0117 -0.65 0.3127 0.2471 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K14 mock treatment 0.228 0.00475 0.14 0.193 0.00633 0.35 0.3444 0.9162 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K15 mock treatment 0.23 0.00675 0.19 0.178 -0.00867 -0.48 -0.2017 -0.3894 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K16 mock treatment 0.281 0.0578 1.66 0.188 0.00133 0.07 1.229 0.7376 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K17 mock treatment 0.277 0.0538 1.55 0.173 -0.0137 -0.76 0.5606 0.3251 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K18 mock treatment 0.285 0.0618 1.78 0.182 -0.00467 -0.26 1.0757 0.5981 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K19 mock treatment 0.266 0.0428 1.23 0.177 -0.00967 -0.54 0.4929 0.3669 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K20 mock treatment 0.214 -0.00925 -0.27 0.182 -0.00467 -0.26 -0.3713 -0.9999 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K21 mock treatment 0.192 -0.0312 -0.9 0.185 -0.00167 -0.09 -0.7023 -0.7757 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K22 mock treatment 0.201 -0.0222 -0.64 0.19 0.00333 0.18 -0.3232 -0.4846 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K23 mock treatment 0.201 -0.0222 -0.64 0.183 -0.00367 -0.2 -0.5971 -0.8877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base K24 mock treatment 0.208 -0.0152 -0.44 0.195 0.00833 0.46 0.015 0.0236 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L01 mock treatment 0.213 -0.0102 -0.3 0.198 0.0113 0.63 0.2343 0.3382 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L02 mock treatment 0.194 -0.0292 -0.84 0.183 -0.00367 -0.2 -0.7398 -0.8532 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L03 mock treatment 0.2 -0.0232 -0.67 0.183 -0.00367 -0.2 -0.6175 -0.8819 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L04 mock treatment 0.195 -0.0282 -0.81 0.18 -0.00667 -0.37 -0.8368 -0.936 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L05 mock treatment 0.22 -0.00325 -0.09 0.185 -0.00167 -0.09 -0.1316 -1.0 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L06 mock treatment 0.285 0.0618 1.78 0.187 3.26E-4 0.02 1.2714 0.7142 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L07 mock treatment 0.298 0.0748 2.15 0.19 0.00333 0.18 1.6537 0.7647 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L08 mock treatment 0.284 0.0608 1.75 0.184 -0.00267 -0.15 1.1336 0.6451 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L09 mock treatment 0.282 0.0588 1.69 0.19 0.00333 0.18 1.3276 0.7794 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L10 mock treatment 0.262 0.0388 1.12 0.183 -0.00367 -0.2 0.6461 0.5691 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L11 mock treatment 0.244 0.0208 0.6 0.187 3.26E-4 0.02 0.4358 0.7281 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L12 mock treatment 0.277 0.0538 1.55 0.183 -0.00367 -0.2 0.9518 0.6091 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L13 mock treatment 0.271 0.0478 1.38 0.183 -0.00367 -0.2 0.8295 0.5962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L14 mock treatment 0.257 0.0338 0.97 0.179 -0.00767 -0.42 0.3877 0.3652 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L15 mock treatment 0.256 0.0328 0.94 0.188 0.00133 0.07 0.7194 0.7598 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L16 mock treatment 0.261 0.0378 1.09 0.187 3.26E-4 0.02 0.7822 0.7187 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L17 mock treatment 0.253 0.0298 0.86 0.193 0.00633 0.35 0.8539 0.9219 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L18 mock treatment 0.243 0.0198 0.57 0.186 -6.74E-4 -0.04 0.3762 0.6594 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L19 mock treatment 0.2 -0.0232 -0.67 0.187 3.26E-4 0.02 -0.461 -0.6878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L20 mock treatment 0.193 -0.0302 -0.87 0.181 -0.00567 -0.31 -0.8384 -0.9049 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L21 mock treatment 0.191 -0.0322 -0.93 0.178 -0.00867 -0.48 -0.9965 -0.9527 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L22 mock treatment 0.198 -0.0252 -0.73 0.183 -0.00367 -0.2 -0.6583 -0.8713 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L23 mock treatment 0.201 -0.0222 -0.64 0.185 -0.00167 -0.09 -0.5189 -0.8009 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base L24 mock treatment 0.21 -0.0132 -0.38 0.184 -0.00267 -0.15 -0.3746 -0.9148 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M01 mock treatment 0.23 0.00675 0.19 0.198 0.0113 0.63 0.5808 0.885 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M02 mock treatment 0.207 -0.0162 -0.47 0.192 0.00533 0.29 -0.1227 -0.2218 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M03 mock treatment 0.206 -0.0172 -0.5 0.185 -0.00167 -0.09 -0.417 -0.8246 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M04 mock treatment 0.2 -0.0232 -0.67 0.192 0.00533 0.29 -0.2654 -0.3626 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M05 mock treatment 0.19 -0.0332 -0.96 0.181 -0.00567 -0.31 -0.8995 -0.8921 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M06 mock treatment 0.204 -0.0192 -0.55 0.188 0.00133 0.07 -0.3403 -0.6083 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M07 mock treatment 0.214 -0.00925 -0.27 0.193 0.00633 0.35 0.0591 0.1343 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M08 mock treatment 0.224 7.54E-4 0.02 0.191 0.00433 0.24 0.1846 0.7682 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M09 mock treatment 0.234 0.0108 0.31 0.188 0.00133 0.07 0.2711 0.851 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M10 mock treatment 0.225 0.00175 0.05 0.182 -0.00467 -0.26 -0.1471 -0.5583 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M11 mock treatment 0.221 -0.00225 -0.06 0.183 -0.00367 -0.2 -0.1895 -0.8883 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M12 mock treatment 0.224 7.54E-4 0.02 0.187 3.26E-4 0.02 0.0281 0.9958 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M13 mock treatment 0.22 -0.00325 -0.09 0.184 -0.00267 -0.15 -0.1708 -0.9756 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M14 mock treatment 0.221 -0.00225 -0.06 0.185 -0.00167 -0.09 -0.1112 -0.9847 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M15 mock treatment 0.218 -0.00525 -0.15 0.19 0.00333 0.18 0.0232 0.0975 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M16 mock treatment 0.225 0.00175 0.05 0.189 0.00233 0.13 0.1268 0.9167 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M17 mock treatment 0.209 -0.0142 -0.41 0.182 -0.00467 -0.26 -0.4732 -0.9752 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M18 mock treatment 0.206 -0.0172 -0.5 0.187 3.26E-4 0.02 -0.3387 -0.681 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M19 mock treatment 0.198 -0.0252 -0.73 0.184 -0.00267 -0.15 -0.6191 -0.8338 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M20 mock treatment 0.197 -0.0262 -0.76 0.187 3.26E-4 0.02 -0.5221 -0.69 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M21 mock treatment 0.192 -0.0312 -0.9 0.179 -0.00767 -0.42 -0.937 -0.9411 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M22 mock treatment 0.203 -0.0202 -0.58 0.186 -6.74E-4 -0.04 -0.439 -0.7507 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M23 mock treatment 0.198 -0.0252 -0.73 0.183 -0.00367 -0.2 -0.6583 -0.8713 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base M24 mock treatment 0.208 -0.0152 -0.44 0.191 0.00433 0.24 -0.1415 -0.2827 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N01 mock treatment 0.223 -2.46E-4 -0.01 0.198 0.0113 0.63 0.4381 0.6991 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N02 mock treatment 0.201 -0.0222 -0.64 0.183 -0.00367 -0.2 -0.5971 -0.8877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N03 mock treatment 0.196 -0.0272 -0.79 0.186 -6.74E-4 -0.04 -0.5816 -0.7398 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N04 mock treatment 0.201 -0.0222 -0.64 0.189 0.00233 0.13 -0.3624 -0.5541 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N05 mock treatment 0.2 -0.0232 -0.67 0.187 3.26E-4 0.02 -0.461 -0.6878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N06 mock treatment 0.2 -0.0232 -0.67 0.187 3.26E-4 0.02 -0.461 -0.6878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N07 mock treatment 0.209 -0.0142 -0.41 0.189 0.00233 0.13 -0.1993 -0.4632 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N08 mock treatment 0.199 -0.0242 -0.7 0.186 -6.74E-4 -0.04 -0.5205 -0.7438 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N09 mock treatment 0.2 -0.0232 -0.67 0.189 0.00233 0.13 -0.3827 -0.561 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N10 mock treatment 0.206 -0.0172 -0.5 0.188 0.00133 0.07 -0.2996 -0.5962 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N11 mock treatment 0.211 -0.0122 -0.35 0.191 0.00433 0.24 -0.0803 -0.1883 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N12 mock treatment 0.196 -0.0272 -0.79 0.19 0.00333 0.18 -0.4251 -0.5271 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N13 mock treatment 0.202 -0.0212 -0.61 0.188 0.00133 0.07 -0.3811 -0.6179 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N14 mock treatment 0.197 -0.0262 -0.76 0.186 -6.74E-4 -0.04 -0.5613 -0.741 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N15 mock treatment 0.218 -0.00525 -0.15 0.197 0.0103 0.57 0.2971 0.5027 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N16 mock treatment 0.202 -0.0212 -0.61 0.184 -0.00267 -0.15 -0.5376 -0.8534 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N17 mock treatment 0.2 -0.0232 -0.67 0.195 0.00833 0.46 -0.148 -0.182 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N18 mock treatment 0.201 -0.0222 -0.64 0.182 -0.00467 -0.26 -0.6362 -0.9203 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N19 mock treatment 0.203 -0.0202 -0.58 0.19 0.00333 0.18 -0.2825 -0.4617 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N20 mock treatment 0.196 -0.0272 -0.79 0.185 -0.00167 -0.09 -0.6208 -0.785 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N21 mock treatment 0.193 -0.0302 -0.87 0.192 0.00533 0.29 -0.408 -0.4434 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N22 mock treatment 0.195 -0.0282 -0.81 0.179 -0.00767 -0.42 -0.8759 -0.9539 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N23 mock treatment 0.197 -0.0262 -0.76 0.19 0.00333 0.18 -0.4048 -0.5199 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base N24 mock treatment 0.221 -0.00225 -0.06 0.189 0.00233 0.13 0.0452 0.314 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O01 mock treatment 0.237 0.0138 0.4 0.196 0.00933 0.52 0.6452 0.9915 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O02 mock treatment 0.226 0.00275 0.08 0.201 0.0143 0.79 0.6166 0.774 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O03 mock treatment 0.207 -0.0162 -0.47 0.201 0.0143 0.79 0.2294 0.2492 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O04 mock treatment 0.191 -0.0322 -0.93 0.2 0.0133 0.74 -0.1358 -0.1145 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O05 mock treatment 0.2 -0.0232 -0.67 0.189 0.00233 0.13 -0.3827 -0.561 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O06 mock treatment 0.213 -0.0102 -0.3 0.19 0.00333 0.18 -0.0787 -0.2261 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O07 mock treatment 0.204 -0.0192 -0.55 0.187 3.26E-4 0.02 -0.3795 -0.6837 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O08 mock treatment 0.203 -0.0202 -0.58 0.191 0.00433 0.24 -0.2434 -0.3858 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O09 mock treatment 0.199 -0.0242 -0.7 0.194 0.00733 0.41 -0.2075 -0.2569 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O10 mock treatment 0.196 -0.0272 -0.79 0.186 -6.74E-4 -0.04 -0.5816 -0.7398 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O11 mock treatment 0.198 -0.0252 -0.73 0.186 -6.74E-4 -0.04 -0.5409 -0.7424 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O12 mock treatment 0.199 -0.0242 -0.7 0.182 -0.00467 -0.26 -0.677 -0.9086 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O13 mock treatment 0.193 -0.0302 -0.87 0.184 -0.00267 -0.15 -0.721 -0.8154 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O14 mock treatment 0.2 -0.0232 -0.67 0.197 0.0103 0.57 -0.0698 -0.0792 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O15 mock treatment 0.204 -0.0192 -0.55 0.18 -0.00667 -0.37 -0.6533 -0.9804 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O16 mock treatment 0.208 -0.0152 -0.44 0.186 -6.74E-4 -0.04 -0.3371 -0.7643 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O17 mock treatment 0.197 -0.0262 -0.76 0.191 0.00433 0.24 -0.3656 -0.4608 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O18 mock treatment 0.203 -0.0202 -0.58 0.201 0.0143 0.79 0.1479 0.1502 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O19 mock treatment 0.197 -0.0262 -0.76 0.188 0.00133 0.07 -0.483 -0.6355 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O20 mock treatment 0.203 -0.0202 -0.58 0.188 0.00133 0.07 -0.3607 -0.6133 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O21 mock treatment 0.19 -0.0332 -0.96 0.191 0.00433 0.24 -0.5083 -0.5146 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O22 mock treatment 0.206 -0.0172 -0.5 0.193 0.00633 0.35 -0.104 -0.171 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O23 mock treatment 0.197 -0.0262 -0.76 0.19 0.00333 0.18 -0.4048 -0.5199 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base O24 mock treatment 0.234 0.0108 0.31 0.195 0.00833 0.46 0.5449 0.9814 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P01 mock treatment 0.233 0.00975 0.28 0.214 0.0273 1.51 1.2679 0.8245 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P02 mock treatment 0.206 -0.0172 -0.5 0.194 0.00733 0.41 -0.0648 -0.1011 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P03 mock treatment 0.223 -2.46E-4 -0.01 0.198 0.0113 0.63 0.4381 0.6991 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P04 mock treatment 0.207 -0.0162 -0.47 0.185 -0.00167 -0.09 -0.3966 -0.8309 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P05 mock treatment 0.207 -0.0162 -0.47 0.2 0.0133 0.74 0.1903 0.2178 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P06 mock treatment 0.202 -0.0212 -0.61 0.188 0.00133 0.07 -0.3811 -0.6179 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P07 mock treatment 0.206 -0.0172 -0.5 0.194 0.00733 0.41 -0.0648 -0.1011 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P08 mock treatment 0.219 -0.00425 -0.12 0.181 -0.00567 -0.31 -0.3085 -0.9156 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P09 mock treatment 0.206 -0.0172 -0.5 0.193 0.00633 0.35 -0.104 -0.171 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P10 mock treatment 0.204 -0.0192 -0.55 0.182 -0.00467 -0.26 -0.5751 -0.9397 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P11 mock treatment 0.206 -0.0172 -0.5 0.191 0.00433 0.24 -0.1822 -0.3303 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P12 mock treatment 0.194 -0.0292 -0.84 0.18 -0.00667 -0.37 -0.8571 -0.9314 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P13 mock treatment 0.201 -0.0222 -0.64 0.19 0.00333 0.18 -0.3232 -0.4846 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P14 mock treatment 0.193 -0.0302 -0.87 0.183 -0.00367 -0.2 -0.7602 -0.8492 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P15 mock treatment 0.217 -0.00625 -0.18 0.194 0.00733 0.41 0.1593 0.3593 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P16 mock treatment 0.198 -0.0252 -0.73 0.187 3.26E-4 0.02 -0.5018 -0.6893 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P17 mock treatment 0.199 -0.0242 -0.7 0.194 0.00733 0.41 -0.2075 -0.2569 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P18 mock treatment 0.193 -0.0302 -0.87 0.182 -0.00467 -0.26 -0.7993 -0.879 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P19 mock treatment 0.208 -0.0152 -0.44 0.19 0.00333 0.18 -0.1806 -0.379 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P20 mock treatment 0.201 -0.0222 -0.64 0.183 -0.00367 -0.2 -0.5971 -0.8877 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P21 mock treatment 0.207 -0.0162 -0.47 0.199 0.0123 0.68 0.1512 0.1827 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P22 mock treatment 0.2 -0.0232 -0.67 0.187 3.26E-4 0.02 -0.461 -0.6878 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P23 mock treatment 0.216 -0.00725 -0.21 0.205 0.0183 1.01 0.5693 0.5499 1051.0029 Calc(E1-E2)(1051.0029) HemeDetoxification 1051.0029.Base P24 mock treatment 0.223 -2.46E-4 -0.01 0.194 0.00733 0.41 0.2816 0.6946