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 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A01 compound treatment 0.202 0.00328 0.08 0.225 0.0198 0.94 0.722 0.7666 3122109 ChemDiv3_014433 Oc1c(NC(=O)CC2(CC3CC4CC(C3)C2)C4)c(=O)oc5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A02 compound treatment 0.225 0.0263 0.66 0.236 0.0308 1.46 1.5009 0.9367 3038095 ChemDiv3_014434 COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)c4oc5ccccc5c4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A03 compound treatment 0.21 0.0113 0.29 0.213 0.00784 0.37 0.4639 0.9916 3122292 ChemDiv3_014435 OC(=O)c1ccc(Cn2nc(ccc2=O)N3CCCCC3)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A04 compound treatment 0.227 0.0283 0.72 0.245 0.0398 1.88 1.8375 0.912 3038097 ChemDiv3_014436 C(Nc1noc2ccccc12)Nc3noc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A05 compound treatment 0.223 0.0243 0.61 0.239 0.0338 1.6 1.5654 0.9135 3122293 ChemDiv3_014437 Cc1ccc(cc1)S(=O)(=O)c2cc3cc(ccc3oc2=O)C(=O)Nc4ccc(C)c(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A06 compound treatment 0.235 0.0363 0.92 0.253 0.0478 2.26 2.2479 0.921 3038099 ChemDiv3_014438 COc1ccc(NC(=O)C(C)Oc2ccc3c(cc(=O)oc3c2)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A07 compound treatment 0.213 0.0143 0.36 0.253 0.0478 2.26 1.8546 0.8097 3122294 ChemDiv3_014439 CCNc1cc(N(C)C)c2noc3-c4ccccc4C(=O)c1c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A08 compound treatment 0.205 0.00628 0.16 0.209 0.00384 0.18 0.2408 0.9977 3122295 ChemDiv3_014440 Cc1nnc(SCC(=O)NC2CCCCC2)nc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A09 compound treatment 0.202 0.00328 0.08 0.198 -0.00716 -0.34 -0.1806 -0.5183 3038100 ChemDiv3_014441 CN(C)c1nc2cc3c(C)c(oc3cc2s1)C(=O)N4CCC(CC4)C(=O)N5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A10 compound treatment 0.255 0.0563 1.42 0.245 0.0398 1.88 2.338 0.9904 3122296 ChemDiv3_014442 CCCCC(CC)CN1CC(=O)C(=C1N)c2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A11 compound treatment 0.216 0.0173 0.44 0.22 0.0148 0.7 0.8051 0.974 3122297 ChemDiv3_014443 CCOC(=O)C1=C(C)NC(CS1)C(=O)NCCCN2CC(C)CC(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A12 compound treatment 0.317 0.118 2.99 0.284 0.0788 3.73 4.7501 0.994 1492617 ChemDiv3_014444 O=C(Nc1ccc(cc1)c2ccccc2)C3=C4Nc5ccccc5N4CCC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A13 compound treatment 0.202 0.00328 0.08 0.21 0.00484 0.23 0.2206 0.9057 3122298 ChemDiv3_014445 CCCN(CCC)C(=O)CSc1nc2cccnc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A14 compound treatment 0.199 2.81E-4 0.01 0.201 -0.00416 -0.2 -0.1339 -0.6811 3038102 ChemDiv3_014446 CCOc1nc2n(C)cnc2c(=O)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A15 compound treatment 0.212 0.0133 0.34 0.214 0.00884 0.42 0.5331 0.9941 3122299 ChemDiv3_014447 CCOC(=O)N1CCC(CC1)Nc2nc3ccc(Cl)cc3n4cnnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A16 compound treatment 0.218 0.0193 0.49 0.216 0.0108 0.51 0.7072 0.9997 3122300 ChemDiv3_014448 O=C(NCc1nc(no1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A17 compound treatment 0.323 0.124 3.14 0.334 0.129 6.09 6.5288 0.9526 3038104 ChemDiv3_014449 CCn1c(cc2oc3ccccc3c12)C(=O)NCCCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A18 compound treatment 0.256 0.0573 1.45 0.296 0.0908 4.29 4.0607 0.896 3122301 ChemDiv3_014450 CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3CCCc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A19 compound treatment 0.207 0.00828 0.21 0.204 -0.00116 -0.05 0.1094 0.5056 3038105 ChemDiv3_014451 COCc1nc2cc(C)ccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A20 compound treatment 0.205 0.00628 0.16 0.22 0.0148 0.7 0.6085 0.8457 3122302 ChemDiv3_014452 FC(F)(F)c1cccc(c1)N2C3CS(=O)(=O)CC3SC2=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A21 compound treatment 0.21 0.0113 0.29 0.2 -0.00516 -0.24 0.0293 0.0782 3038415 ChemDiv3_014453 Oc1nc2ccccc2cc1CN(C(=O)c3cccc(Cl)c3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A22 compound treatment 0.207 0.00828 0.21 0.209 0.00384 0.18 0.2765 0.9975 3038417 ChemDiv3_014454 COc1cccc(c1)c2coc3cc4oc(=O)cc(C)c4cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A23 mock treatment 0.203 0.00428 0.11 0.214 0.00884 0.42 0.3722 0.8618 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 A24 mock treatment 0.202 0.00328 0.08 0.235 0.0298 1.41 1.0563 0.7474 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B01 compound treatment 0.225 0.0263 0.66 0.236 0.0308 1.46 1.5009 0.9367 3122303 ChemDiv3_014455 Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(c4ccc(Br)cc4)c3cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B02 compound treatment 0.204 0.00528 0.13 0.207 0.00184 0.09 0.156 0.9786 3122304 ChemDiv3_014456 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)N3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B03 compound treatment 0.122 -0.0767 -1.94 0.125 -0.0802 -3.79 -4.051 -0.9516 3038455 ChemDiv3_014457 COc1cccc(CN2COc3ccc4c(cc(=O)oc4c3C2)c5ccccc5)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B04 compound treatment 0.212 0.0133 0.34 0.216 0.0108 0.51 0.5999 0.979 3122305 ChemDiv3_014458 CN(Cc1csc(C)c1C)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B05 compound treatment 0.206 0.00728 0.18 0.204 -0.00116 -0.05 0.0915 0.4766 3038457 ChemDiv3_014459 Cc1ccc(cc1)n2nnc3c(sc4nc(C)cc(C)c43)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B06 compound treatment 0.202 0.00328 0.08 0.207 0.00184 0.09 0.1203 0.9997 3122306 ChemDiv3_014460 OC(=O)CSCc1csc2CCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B07 compound treatment 0.212 0.0133 0.34 0.216 0.0108 0.51 0.5999 0.979 3038459 ChemDiv3_014461 CN(Cc1ccco1)Cc2cc(=O)oc3cc(C)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B08 compound treatment 0.217 0.0183 0.46 0.223 0.0178 0.84 0.9233 0.9599 3122307 ChemDiv3_014462 CCOC(=O)CC1NCCc2cc(OCC)c(OCC)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B09 compound treatment 0.211 0.0123 0.31 0.22 0.0148 0.7 0.7157 0.9328 1229726 ChemDiv3_014463 CC(C)N(C(=O)CSCc1nc2ccccc2[nH]1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B10 compound treatment 0.2 0.00128 0.03 0.205 -1.56E-4 -0.01 0.0177 0.5322 3038462 ChemDiv3_014464 NC(=O)c1cc(cs1)S(=O)(=O)NC2CCCCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B11 compound treatment 0.206 0.00728 0.18 0.201 -0.00416 -0.2 -0.0088 -0.0325 3122308 ChemDiv3_014465 CC(C(=O)N1CCc2ccccc12)n3sc4ccccc4c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B12 compound treatment 0.189 -0.00972 -0.25 0.185 -0.0202 -0.95 -0.8475 -0.8613 3038466 ChemDiv3_014466 CCc1ccccc1NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B13 compound treatment 0.217 0.0183 0.46 0.215 0.00984 0.47 0.6559 1.0 3122309 ChemDiv3_014467 CC(C)C(=O)Nc1nn2c(nnc2s1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B14 compound treatment 0.202 0.00328 0.08 0.221 0.0158 0.75 0.5883 0.7807 3122310 ChemDiv3_014468 CC1CCCC(NC(=O)Cn2c(cc3ccccc23)c4cccs4)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B15 compound treatment 0.217 0.0183 0.46 0.217 0.0118 0.56 0.7227 0.9955 3122311 ChemDiv3_014469 CCOc1ccc(CCNc2nnc3c4ccccc4n(CC)c3n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B16 compound treatment 0.198 -7.19E-4 -0.02 0.208 0.00284 0.13 0.0822 0.606 3122312 ChemDiv3_014470 CCc1ccc(NC(=O)N(Cc2ccco2)C3CCN(Cc4ccccc4)CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B17 compound treatment 0.203 0.00428 0.11 0.208 0.00284 0.13 0.1716 0.9942 3038504 ChemDiv3_014471 CCc1ccc(NC(=O)CCCn2c(=O)c3cccn3c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B18 compound treatment 0.18 -0.0187 -0.47 0.202 -0.00316 -0.15 -0.4402 -0.887 3122313 ChemDiv3_014472 Cc1ccc(NC(=O)Cn2c(SCc3cccc(c3)C(F)(F)F)nc4cccnc24)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B19 compound treatment 0.185 -0.0137 -0.35 0.178 -0.0272 -1.28 -1.153 -0.8671 3122314 ChemDiv3_014473 CC1CCC(CC1)NC(=O)C2CCCN2S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B20 compound treatment 0.197 -0.00172 -0.04 0.208 0.00284 0.13 0.0643 0.4553 3038507 ChemDiv3_014474 CCc1cccc(Nc2ncnc3n4CCCCCc4nc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B21 compound treatment 0.209 0.0103 0.26 0.211 0.00584 0.28 0.3791 0.9995 3122315 ChemDiv3_014475 Cc1ccc2c(CNCCc3ccco3)c(C(=O)O)n(Cc4ccccc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B22 compound treatment 0.23 0.0313 0.79 0.227 0.0218 1.03 1.2894 0.9913 3038510 ChemDiv3_014476 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)C4COc5ccccc5O4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B23 mock treatment 0.196 -0.00272 -0.07 0.208 0.00284 0.13 0.0465 0.3077 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 B24 mock treatment 0.211 0.0123 0.31 0.222 0.0168 0.8 0.7826 0.9157 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C01 compound treatment 0.191 -0.00772 -0.2 0.188 -0.0172 -0.81 -0.7115 -0.8529 3122316 ChemDiv3_014477 CCNc1c(NC(=O)c2cccs2)c(=O)oc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C02 compound treatment 0.195 -0.00372 -0.09 0.205 -1.56E-4 -0.01 -0.0717 -0.7603 3038514 ChemDiv3_014478 O=C(N1CCSC1=S)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C03 compound treatment 0.253 0.0543 1.37 0.253 0.0478 2.26 2.5697 0.9713 3122317 ChemDiv3_014479 CCOC(=O)c1c(C(=O)OCC)c2-c3ccccc3Cn2c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C04 compound treatment 0.208 0.00928 0.23 0.207 0.00184 0.09 0.2276 0.9091 3122318 ChemDiv3_014480 CS(=O)(=O)c1ncc(Cl)c(n1)C(=O)Nc2sc3CCCc3c2C(=O)NCC4CCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C05 compound treatment 0.194 -0.00472 -0.12 0.2 -0.00516 -0.24 -0.2567 -0.946 3038518 ChemDiv3_014481 COc1ccc(NC(=O)c2ccc3oc(=O)c(cc3c2)S(=O)(=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C06 compound treatment 0.219 0.0203 0.51 0.22 0.0148 0.7 0.8588 0.9881 1673518 ChemDiv3_014482 COc1ccc(cc1)C(=O)COc2ccc3c(C)c(Cl)c(=O)oc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C07 compound treatment 0.206 0.00728 0.18 0.202 -0.00316 -0.15 0.0247 0.1041 3122507 ChemDiv3_014483 Brc1cc(NCc2ccccc2)c3C(=O)c4ccccc4-c5onc1c53 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C08 compound treatment 0.222 0.0233 0.59 0.21 0.00484 0.23 0.5781 0.9154 3038557 ChemDiv3_014484 CC(N1CCn2c(C1)nc3cc(NC(=O)c4cccc(Br)c4)ccc23)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C09 compound treatment 0.208 0.00928 0.23 0.211 0.00584 0.28 0.3613 0.9967 3122508 ChemDiv3_014485 CSc1ccc(CCNCc2c(C(=O)O)n(Cc3ccc(C=C)cc3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C10 compound treatment 0.24 0.0413 1.04 0.224 0.0188 0.89 1.3679 0.9969 3038560 ChemDiv3_014486 CC(C)c1ccc(cc1)N2CC(=O)C(=C2N)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C11 compound treatment 0.188 -0.0107 -0.27 0.191 -0.0142 -0.67 -0.6648 -0.9208 3122509 ChemDiv3_014487 O=C(N1CCCCC1)c2cnn3c4CCCCCc4cnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C12 compound treatment 0.214 0.0153 0.39 0.235 0.0298 1.41 1.2708 0.8688 1294026 ChemDiv3_014488 COc1ccc2oc3cc(C)nc(c4ccccc4)c3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C13 compound treatment 0.22 0.0213 0.54 0.226 0.0208 0.99 1.0772 0.9595 3038564 ChemDiv3_014489 Cc1c(oc2ccc3OC4(CCCC4)C=Cc3c12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C14 compound treatment 0.19 -0.00872 -0.22 0.189 -0.0162 -0.76 -0.6959 -0.8755 3122510 ChemDiv3_014490 CC(Cc1ccccc1)Nc2nc3n(C)cnc3c(=N)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C15 compound treatment 0.187 -0.0117 -0.3 0.189 -0.0162 -0.76 -0.7496 -0.915 3122511 ChemDiv3_014491 CCN1CCCC1CNc2nc3ccc(Cl)cc3n4cnnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C16 compound treatment 0.194 -0.00472 -0.12 0.202 -0.00316 -0.15 -0.1899 -0.9939 3122512 ChemDiv3_014492 Cc1ccc2oc(cc(=O)c2c1)C(=O)Nc3ccc(C)c(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C17 compound treatment 0.188 -0.0107 -0.27 0.175 -0.0302 -1.43 -1.1997 -0.8267 3038603 ChemDiv3_014493 Cc1n(CC(=O)Nc2ccc(C)cc2)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C18 compound treatment 0.189 -0.00972 -0.25 0.189 -0.0162 -0.76 -0.7138 -0.8897 3122513 ChemDiv3_014494 O=C([C@@H]1[C@@H]2C[C@@H]3OC(=O)[C@H]1[C@@H]3C2)N(Cc4ccccc4)Cc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C19 compound treatment 0.208 0.00928 0.23 0.201 -0.00416 -0.2 0.027 0.0882 3038606 ChemDiv3_014495 Cc1nnc2sc(SCc3ccccc3)nn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C20 compound treatment 0.191 -0.00772 -0.2 0.193 -0.0122 -0.57 -0.5443 -0.8969 3122514 ChemDiv3_014496 CC(C)C(=O)/N=C/1\SC2CS(=O)(=O)CC2N1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C21 compound treatment 0.194 -0.00472 -0.12 0.187 -0.0182 -0.86 -0.6913 -0.7977 3038609 ChemDiv3_014497 Oc1nc2ccccc2cc1CN(C3CCCCC3)C(=O)c4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C22 compound treatment 0.169 -0.0297 -0.75 0.181 -0.0242 -1.14 -1.3388 -0.9794 3122515 ChemDiv3_014498 CCc1cc(=O)oc2cc3occ(c3cc12)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C23 mock treatment 0.186 -0.0127 -0.32 0.194 -0.0112 -0.53 -0.6003 -0.9718 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 C24 mock treatment 0.188 -0.0107 -0.27 0.207 0.00184 0.09 -0.13 -0.4566 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D01 compound treatment 0.216 0.0173 0.44 0.221 0.0158 0.75 0.8386 0.9671 3038612 ChemDiv3_014499 COc1ccc(cc1)c2coc3cc4oc(=O)c(CC(=O)O)c(C)c4cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D02 compound treatment 0.171 -0.0277 -0.7 0.179 -0.0262 -1.24 -1.3699 -0.9638 3122516 ChemDiv3_014500 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D03 compound treatment 0.119 -0.0797 -2.02 0.12 -0.0852 -4.03 -4.2717 -0.9489 3122517 ChemDiv3_014501 COc1cccc(CN2COc3ccc4c5ccccc5c(=O)oc4c3C2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D04 compound treatment 0.2 0.00128 0.03 0.193 -0.0122 -0.57 -0.3834 -0.6662 3038616 ChemDiv3_014502 Cc1scc(CN2CCOCC2)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D05 compound treatment 0.189 -0.00972 -0.25 0.196 -0.00916 -0.43 -0.4798 -0.964 3038651 ChemDiv3_014503 COCc1cc(C)nc2sc3C(=O)NC4(CCCCC4)Nc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D06 compound treatment 0.23 0.0313 0.79 0.232 0.0268 1.27 1.4565 0.9741 3038655 ChemDiv3_014504 OC(=O)C1=Cc2sc3CCCCc3c2CS1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D07 compound treatment 0.243 0.0443 1.12 0.251 0.0458 2.17 2.3241 0.9528 3122518 ChemDiv3_014505 CC(C)N(Cc1cccs1)Cc2cc(=O)oc3cc(C)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D08 compound treatment 0.191 -0.00772 -0.2 0.193 -0.0122 -0.57 -0.5443 -0.8969 3038657 ChemDiv3_014506 CSc1ncc(C(=O)O)c(n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D09 compound treatment 0.19 -0.00872 -0.22 0.202 -0.00316 -0.15 -0.2614 -0.9819 3122519 ChemDiv3_014507 CN(C(=O)c1cccc(NC(=O)[C@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3)c1)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D10 compound treatment 0.201 0.00228 0.06 0.195 -0.0102 -0.48 -0.2987 -0.6177 3122520 ChemDiv3_014508 CC1CCCC(C1C)N(Cc2ccco2)C(=O)NCc3noc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D11 compound treatment 0.213 0.0143 0.36 0.211 0.00584 0.28 0.4507 0.9913 3038663 ChemDiv3_014509 O=c1[nH]c(nc2Oc3ccccc3Cc21)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D12 compound treatment 0.195 -0.00372 -0.09 0.197 -0.00816 -0.39 -0.3391 -0.8545 3122521 ChemDiv3_014510 Nc1c(nnn1c2cccc(c2)C(F)(F)F)c3nc(no3)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D13 compound treatment 0.193 -0.00572 -0.14 0.207 0.00184 0.09 -0.0406 -0.2405 3038665 ChemDiv3_014511 CCOc1ccccc1NC(=O)CSc2nc3nccnc3c(=O)n2Cc4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D14 compound treatment 0.219 0.0203 0.51 0.214 0.00884 0.42 0.6582 0.9949 3122522 ChemDiv3_014512 CC1Cn2cc(C(=O)Nc3cccc(F)c3)c(=O)c4c(Cl)ccc(O1)c24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D15 compound treatment 0.178 -0.0207 -0.52 0.177 -0.0282 -1.33 -1.3116 -0.9169 3122523 ChemDiv3_014513 CC1CN(CCCNc2nnc3c4ccccc4n(C)c3n2)CCN1c5cccc(C)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D16 compound treatment 0.203 0.00428 0.11 0.204 -0.00116 -0.05 0.0379 0.3125 3038700 ChemDiv3_014514 CCN1CCC(CC1)N(Cc2ccco2)C(=O)Nc3cc(C)cc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D17 compound treatment 0.188 -0.0107 -0.27 0.185 -0.0202 -0.95 -0.8654 -0.8736 3122524 ChemDiv3_014515 CC(C)NC(=O)CCCn1c(=O)c2cccn2c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D18 compound treatment 0.242 0.0433 1.09 0.239 0.0338 1.6 1.9051 0.9828 3122525 ChemDiv3_014516 CC(NC(=O)c1ccc(cc1)n2c(C)cc3CCCCc32)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D19 compound treatment 0.178 -0.0207 -0.52 0.178 -0.0272 -1.28 -1.2782 -0.9218 3038706 ChemDiv3_014517 Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D20 compound treatment 0.202 0.00328 0.08 0.206 8.44E-4 0.04 0.0869 0.9437 3122526 ChemDiv3_014518 Cc1ccc(CNc2ncnc3n4CCCCCc4nc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D21 compound treatment 0.185 -0.0137 -0.35 0.181 -0.0242 -1.14 -1.0527 -0.8821 3038709 ChemDiv3_014519 CN(Cc1ccccc1)C(=O)Cn2c(=O)c3cccn3c4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D22 compound treatment 0.244 0.0453 1.14 0.248 0.0428 2.03 2.2417 0.9635 3122527 ChemDiv3_014520 Cc1cc(Nc2cccc(Cl)c2)nc3ccc(NC(=O)c4ccccn4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D23 mock treatment 0.191 -0.00772 -0.2 0.194 -0.0112 -0.53 -0.5109 -0.9086 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 D24 mock treatment 0.199 2.81E-4 0.01 0.2 -0.00516 -0.24 -0.1673 -0.6862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E01 compound treatment 0.21 0.0113 0.29 0.214 0.00884 0.42 0.4973 0.9826 3038712 ChemDiv3_014521 CCNc1c(NS(=O)(=O)CC)c(=O)oc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E02 compound treatment 0.202 0.00328 0.08 0.201 -0.00416 -0.2 -0.0803 -0.3764 3122528 ChemDiv3_014522 CC1(C)N=C(Nc2ccccc2)SC1=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E03 compound treatment 0.22 0.0213 0.54 0.232 0.0268 1.27 1.2778 0.927 3122529 ChemDiv3_014523 CCOC(=O)C1=C(Cn2ccnc2)NC(=O)NC1c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E04 compound treatment 0.244 0.0453 1.14 0.276 0.0708 3.35 3.1776 0.8978 3122530 ChemDiv3_014524 CN(Cc1ccccc1)S(=O)(=O)c2ccc(NC(=O)c3nc(ncc3Cl)S(=O)(=O)C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E05 compound treatment 0.23 0.0313 0.79 0.225 0.0198 0.94 1.2226 0.9964 3122531 ChemDiv3_014525 Cc1c(C2CCN(CC2)S(=O)(=O)c3ccc(C)c(C)c3)c4ccccc4n1CC(=O)N5CCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E06 compound treatment 0.219 0.0203 0.51 0.217 0.0118 0.56 0.7585 0.999 3037862 ChemDiv3_014526 COc1ccc(cc1)C2CC(=NCCN2Cc3cccc(C)c3)c4c(O)c5ccccc5oc4=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E07 compound treatment 0.209 0.0103 0.26 0.221 0.0158 0.75 0.7134 0.8999 3122532 ChemDiv3_014527 CC1CCN(CC1)c2cc(N(C)C)c3noc4-c5ccccc5C(=O)c2c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E08 compound treatment 0.196 -0.00272 -0.07 0.206 8.44E-4 0.04 -0.0204 -0.2567 3037865 ChemDiv3_014528 CC(=O)N(Cc1nnc2c3ccccc3c(C)nn12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E09 compound treatment 0.258 0.0593 1.5 0.253 0.0478 2.26 2.6591 0.98 3122533 ChemDiv3_014529 Cc1ccc(cc1C)C(=O)c2cnc3cc4OCOc4cc3c2S(=O)(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E10 compound treatment 0.179 -0.0197 -0.5 0.193 -0.0122 -0.57 -0.7589 -0.9975 3122715 ChemDiv3_014530 CC(N1CC(=O)C(=C1N)c2nc3ccccc3[nH]2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E11 compound treatment 0.205 0.00628 0.16 0.202 -0.00316 -0.15 0.0068 0.0312 3037870 ChemDiv3_014531 C(NCc1c[nH]nc1c2ccccc2)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E12 compound treatment 0.151 -0.0477 -1.21 0.165 -0.0402 -1.9 -2.1954 -0.9761 3122716 ChemDiv3_014532 CN(C)Cc1c(C)n(Cc2ccccc2)c3C(=O)c4ccc(Br)cc4-c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E13 compound treatment 0.214 0.0153 0.39 0.221 0.0158 0.75 0.8028 0.9526 3037873 ChemDiv3_014533 OC(=O)C1CCCN(C1)c2ncnc3c2sc4cccc(F)c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E14 compound treatment 0.149 -0.0497 -1.26 0.185 -0.0202 -0.95 -1.5626 -0.9907 1603379 ChemDiv3_014534 Cc1ccc(cc1)C(N(Cc2ccco2)C(=O)Cn3nnc4ccccc34)C(=O)NCc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E15 compound treatment 0.196 -0.00272 -0.07 0.204 -0.00116 -0.05 -0.0873 -0.9936 3122717 ChemDiv3_014535 O=C(NCc1ccco1)c2ccc(Cn3c(SCc4ccccc4)nc5ccncc35)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E16 compound treatment 0.196 -0.00272 -0.07 0.193 -0.0122 -0.57 -0.455 -0.7861 3037909 ChemDiv3_014536 OC(=O)CNC(=O)C(O)(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E17 compound treatment 0.178 -0.0207 -0.52 0.18 -0.0252 -1.19 -1.2113 -0.9322 3122718 ChemDiv3_014537 COc1ccc2C3CC(C)(NC(=O)C3S(=O)(=O)c4ccccc4)Oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E18 compound treatment 0.193 -0.00572 -0.14 0.188 -0.0172 -0.81 -0.6757 -0.8202 3122719 ChemDiv3_014538 O=C([C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)N4CCCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E19 compound treatment 0.258 0.0593 1.5 0.251 0.0458 2.17 2.5922 0.9838 3037913 ChemDiv3_014539 CC(C)C(=O)Oc1cc(c2ccccc2)c3oc(=O)sc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E20 compound treatment 0.196 -0.00272 -0.07 0.189 -0.0162 -0.76 -0.5887 -0.7676 3122720 ChemDiv3_014540 COc1ccc(cc1)N/2C3CS(=O)(=O)CC3S\C2=N/C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E21 compound treatment 0.202 0.00328 0.08 0.2 -0.00516 -0.24 -0.1137 -0.4416 3037915 ChemDiv3_014541 CC(=O)Nc1ccc2n3CCN(Cc3nc2c1)C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E22 compound treatment 0.205 0.00628 0.16 0.205 -1.56E-4 -0.01 0.1071 0.6735 1430336 ChemDiv3_014542 CCc1c(C)c2cc3c(C)coc3cc2oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E23 mock treatment 0.19 -0.00872 -0.22 0.191 -0.0142 -0.67 -0.6291 -0.8928 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 E24 mock treatment 0.206 0.00728 0.18 0.216 0.0108 0.51 0.4926 0.9045 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F01 compound treatment 0.221 0.0223 0.56 0.221 0.0158 0.75 0.9279 0.9901 3037919 ChemDiv3_014543 Cc1c(CC(=O)O)c(=O)oc2cc3oc4CCCCc4c3cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F02 compound treatment 0.212 0.0133 0.34 0.217 0.0118 0.56 0.6333 0.9701 3037970 ChemDiv3_014544 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F03 compound treatment 0.187 -0.0117 -0.3 0.189 -0.0162 -0.76 -0.7496 -0.915 3122721 ChemDiv3_014545 COC(=O)Cc1c(C)c2ccc3OCN(Cc4cccc(OC)c4)Cc3c2oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F04 compound treatment 0.207 0.00828 0.21 0.202 -0.00316 -0.15 0.0425 0.1655 3037976 ChemDiv3_014546 Cc1scc(CN2CCC3(CC2)OCCO3)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F05 compound treatment 0.193 -0.00572 -0.14 0.201 -0.00416 -0.2 -0.2412 -0.9886 3122722 ChemDiv3_014547 Cc1cc(NCC=C)n2cnnc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F06 compound treatment 0.233 0.0343 0.87 0.24 0.0348 1.65 1.7776 0.955 3037979 ChemDiv3_014548 Cc1sc2C=C(SCc2c1C)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F07 compound treatment 0.208 0.00928 0.23 0.217 0.0118 0.56 0.5618 0.9255 3122723 ChemDiv3_014549 COc1ccc2oc(=O)cc(CN3CCN(CC3)c4ncccn4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F08 compound treatment 0.21 0.0113 0.29 0.213 0.00784 0.37 0.4639 0.9916 3037982 ChemDiv3_014550 CSc1nc(nc2Oc3c(C)ncc(CO)c3Cc12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F09 compound treatment 0.204 0.00528 0.13 0.201 -0.00416 -0.2 -0.0445 -0.1874 3122724 ChemDiv3_014551 O=C(Nc1nnc(s1)N2CCCCC2)NC3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F10 compound treatment 0.203 0.00428 0.11 0.22 0.0148 0.7 0.5727 0.8066 3122725 ChemDiv3_014552 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N(CC=C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F11 compound treatment 0.201 0.00228 0.06 0.2 -0.00516 -0.24 -0.1316 -0.5253 3037986 ChemDiv3_014553 Cn1nc(C(=O)NCc2ccco2)c3CSc4ccccc4-c31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F12 compound treatment 0.215 0.0163 0.41 0.212 0.00684 0.32 0.5198 0.9929 3122726 ChemDiv3_014554 Cc1ccc(Cl)cc1n2nnc(c2N)c3nc(no3)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F13 compound treatment 0.198 -7.19E-4 -0.02 0.207 0.00184 0.09 0.0488 0.5479 3038036 ChemDiv3_014555 CCn1c2ccccc2c3nnc(nc13)N4CCC(CC4)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F14 compound treatment 0.205 0.00628 0.16 0.206 8.44E-4 0.04 0.1405 0.8581 3122727 ChemDiv3_014556 O=C(NC1(CC2CC3CC(C2)C1)C3)N4CCC(CN5CCCCC5)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F15 compound treatment 0.205 0.00628 0.16 0.2 -0.00516 -0.24 -0.0601 -0.2065 3038040 ChemDiv3_014557 FC(F)(F)c1cccc(Cn2ccn(c3cccc(Cl)c3)c(=O)c2=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F16 compound treatment 0.212 0.0133 0.34 0.206 8.44E-4 0.04 0.2656 0.7856 3122728 ChemDiv3_014558 CCN1CCC(CC1)N(Cc2ccco2)C(=O)Nc3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F17 compound treatment 0.195 -0.00372 -0.09 0.189 -0.0162 -0.76 -0.6065 -0.7882 3122729 ChemDiv3_014559 CC(NC(=O)CCCn1c(=O)c2cccn2c3ccccc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F18 compound treatment 0.208 0.00928 0.23 0.189 -0.0162 -0.76 -0.3741 -0.4683 3038047 ChemDiv3_014560 CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F19 compound treatment 0.204 0.00528 0.13 0.211 0.00584 0.28 0.2898 0.9444 3122730 ChemDiv3_014561 O=C(NCc1ccccc1)C2CCCN(C2)S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F20 compound treatment 0.203 0.00428 0.11 0.204 -0.00116 -0.05 0.0379 0.3125 3038050 ChemDiv3_014562 C(Cc1ccsc1)Nc2ncnc3n4CCCCCc4nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F21 compound treatment 0.198 -7.19E-4 -0.02 0.196 -0.00916 -0.43 -0.3189 -0.7361 3122731 ChemDiv3_014563 CNC(=O)Cn1c(=O)c2cccn2c3cccnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F22 compound treatment 0.194 -0.00472 -0.12 0.192 -0.0132 -0.62 -0.5241 -0.8277 3038054 ChemDiv3_014564 CCc1nnc(NC(=O)c2nc(c3ccc(Cl)cc3)n4CCCCCc24)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F23 mock treatment 0.192 -0.00672 -0.17 0.202 -0.00316 -0.15 -0.2256 -0.9979 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 F24 mock treatment 0.203 0.00428 0.11 0.203 -0.00216 -0.1 0.0045 0.03 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G01 compound treatment 0.195 -0.00372 -0.09 0.206 8.44E-4 0.04 -0.0383 -0.3748 3122732 ChemDiv3_014565 CCn1c(=O)c(O)nc2c(=O)oc3ccccc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G02 compound treatment 0.202 0.00328 0.08 0.201 -0.00416 -0.2 -0.0803 -0.3764 3122733 ChemDiv3_014566 Clc1ccc(OCc2nc3c4cnn(c5ccc(Cl)cc5)c4ncn3n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G03 compound treatment 0.198 -7.19E-4 -0.02 0.194 -0.0112 -0.53 -0.3858 -0.731 3040359 ChemDiv3_014567 CCC(C)NS(=O)(=O)c1ccc2NC(=O)Cc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G04 compound treatment 0.208 0.00928 0.23 0.211 0.00584 0.28 0.3613 0.9967 3040360 ChemDiv3_014568 CSc1ncc(Cl)c(n1)C(=O)Oc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G05 compound treatment 0.193 -0.00572 -0.14 0.184 -0.0212 -1.0 -0.8094 -0.801 3040361 ChemDiv3_014569 C1CN2C(N2C1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G06 compound treatment 0.199 2.81E-4 0.01 0.199 -0.00616 -0.29 -0.2008 -0.6896 3040362 ChemDiv3_014570 Clc1ccc(CN(Cc2ccco2)C(=O)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G07 compound treatment 0.203 0.00428 0.11 0.202 -0.00316 -0.15 -0.029 -0.1571 3040363 ChemDiv3_014571 COc1ccc(cc1OC)C2=NOC(C2)C(=O)N3CC4(C)CC3CC(C)(C)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G08 compound treatment 0.191 -0.00772 -0.2 0.21 0.00484 0.23 0.0239 0.0795 3040364 ChemDiv3_014572 Cc1nn2c(CN(C(=O)c3ccccc3)c4ccccc4)nnc2c5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G09 compound treatment 0.234 0.0353 0.89 0.226 0.0208 0.99 1.3275 0.9988 3040365 ChemDiv3_014573 CCc1ccc(cc1)S(=O)(=O)c2c(cnc3cc4OCCOc4cc23)C(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G10 compound treatment 0.198 -7.19E-4 -0.02 0.198 -0.00716 -0.34 -0.2521 -0.744 3122734 ChemDiv3_014574 NC1=C(C(=O)CN1CC=C)c2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G11 compound treatment 0.253 0.0543 1.37 0.249 0.0438 2.07 2.436 0.98 3122735 ChemDiv3_014575 O=C(NCc1ccccc1)c2cc(c(s2)N3CCOCC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G12 compound treatment 0.197 -0.00172 -0.04 0.194 -0.0112 -0.53 -0.4037 -0.7628 3040366 ChemDiv3_014576 Nc1c2CCCCCc2nc3ccn(c4ccccc4)c(=O)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G13 compound treatment 0.193 -0.00572 -0.14 0.202 -0.00316 -0.15 -0.2077 -0.9999 3122736 ChemDiv3_014577 CCC(C(=O)O)n1nc(C)c2sc3ccccc3c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G14 compound treatment 0.245 0.0463 1.17 0.255 0.0498 2.36 2.4935 0.9478 1735091 ChemDiv3_014578 CCC(=O)c1c(C)nc2n(Cc3ccccc3)c4ccccc4n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G15 compound treatment 0.202 0.00328 0.08 0.199 -0.00616 -0.29 -0.1471 -0.4862 3122737 ChemDiv3_014579 Cc1c(CNC2CCCC2)c(C(=O)O)c(C)n1Cc3ccccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G16 compound treatment 0.243 0.0443 1.12 0.242 0.0368 1.74 2.0232 0.9772 3122738 ChemDiv3_014580 CCOc1ccc(cc1OCC)c2nonc2NC(=O)c3oc4cc(C)c(Cl)cc4c3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G17 compound treatment 0.191 -0.00772 -0.2 0.2 -0.00516 -0.24 -0.3104 -0.9939 3040367 ChemDiv3_014581 CC(C)c1ccc(cc1)S(=O)(=O)C2C3CC(C)(Oc4ccccc34)N(C)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G18 compound treatment 0.194 -0.00472 -0.12 0.191 -0.0142 -0.67 -0.5576 -0.8202 3122739 ChemDiv3_014582 CN(C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G19 compound treatment 0.205 0.00628 0.16 0.214 0.00884 0.42 0.4079 0.9121 3040368 ChemDiv3_014583 Cc1ccc2occ(CC(=O)Nc3nc4ccc(cc4s3)S(=O)(=O)C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G20 compound treatment 0.191 -0.00772 -0.2 0.186 -0.0192 -0.91 -0.7783 -0.8402 3122740 ChemDiv3_014584 CCc1cc(=O)oc2cc(C)c3c(coc3c12)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G21 compound treatment 0.197 -0.00172 -0.04 0.193 -0.0122 -0.57 -0.4371 -0.7584 3040369 ChemDiv3_014585 CN(Cc1nc2ccccc2n1C)C(=O)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G22 compound treatment 0.231 0.0323 0.82 0.239 0.0338 1.6 1.7084 0.9512 3122741 ChemDiv3_014586 CCc1c(C)c2cc3c(coc3cc2oc1=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G23 mock treatment 0.195 -0.00372 -0.09 0.188 -0.0172 -0.81 -0.64 -0.7838 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 G24 mock treatment 0.194 -0.00472 -0.12 0.198 -0.00716 -0.34 -0.3236 -0.902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H01 compound treatment 0.216 0.0173 0.44 0.211 0.00584 0.28 0.5043 0.9756 1263075 ChemDiv3_014587 O=c1oc2cc3occ(c4ccccc4)c3cc2c5CCCc51 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H02 compound treatment 0.189 -0.00972 -0.25 0.188 -0.0172 -0.81 -0.7472 -0.8818 3040370 ChemDiv3_014588 COc1ccc(CCNC(=O)c2ccc(Cl)cc2NC(=O)C3=C(C)OCCS3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H03 compound treatment 0.178 -0.0207 -0.52 0.183 -0.0222 -1.05 -1.111 -0.9487 3122916 ChemDiv3_014589 CCCCc1cc(=O)oc2c3CN(Cc4ccc(OC)c(OC)c4)COc3c(Cl)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H04 compound treatment 0.201 0.00228 0.06 0.208 0.00284 0.13 0.1358 0.9286 3040371 ChemDiv3_014590 CCN1CCN(Cc2csc(C)c2C)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H05 compound treatment 0.195 -0.00372 -0.09 0.193 -0.0122 -0.57 -0.4728 -0.812 3122917 ChemDiv3_014591 FC(F)(F)c1cccc(c1)n2cnnn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H06 compound treatment 0.196 -0.00272 -0.07 0.196 -0.00916 -0.43 -0.3547 -0.8093 3040372 ChemDiv3_014592 Cc1scc(CSCC(=O)O)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H07 compound treatment 0.23 0.0313 0.79 0.236 0.0308 1.46 1.5903 0.9587 3122918 ChemDiv3_014593 CCOc1ccc(cc1)N(C)Cc2cc(=O)oc3ccc(OC)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H08 compound treatment 0.204 0.00528 0.13 0.205 -1.56E-4 -0.01 0.0892 0.667 3122919 ChemDiv3_014594 O=c1n(Cc2ccccc2)c(=O)c3oc4ccccc4c3n1Cc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H09 compound treatment 0.228 0.0293 0.74 0.23 0.0248 1.17 1.3539 0.9752 3040373 ChemDiv3_014595 CCc1ccccc1NC(=O)NCc2c(sc3CCCCc23)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H10 compound treatment 0.202 0.00328 0.08 0.198 -0.00716 -0.34 -0.1806 -0.5183 3122920 ChemDiv3_014596 CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H11 compound treatment 0.222 0.0233 0.59 0.233 0.0278 1.32 1.347 0.9342 3040374 ChemDiv3_014597 Cn1nc(C(=O)N(Cc2ccco2)C3CCCCC3)c4CSc5ccccc5-c41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H12 compound treatment 0.2 0.00128 0.03 0.195 -0.0102 -0.48 -0.3166 -0.6579 3122921 ChemDiv3_014598 Cn1c(=O)c2sccc2n3c(CCCC(=O)Nc4ccccc4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H13 compound treatment 0.231 0.0323 0.82 0.235 0.0298 1.41 1.5747 0.9661 3122922 ChemDiv3_014599 CCn1c2ccccc2c3nnc(nc13)N4CCc5ccccc5C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H14 compound treatment 0.2 0.00128 0.03 0.216 0.0108 0.51 0.3854 0.7503 3040375 ChemDiv3_014600 CCCN(CCC)C(=O)CSc1nnc(c2cc3sccc3n2C)n1c4c(C)cc(C)cc4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H15 compound treatment 0.232 0.0333 0.84 0.229 0.0238 1.13 1.392 0.9896 3122923 ChemDiv3_014601 O=C(NCCOC1(CC2CC3CC(C2)C1)C3)c4nc(no4)c5cccnc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H16 compound treatment 0.199 2.81E-4 0.01 0.202 -0.00316 -0.15 -0.1005 -0.6726 3122924 ChemDiv3_014602 CCN1CCC(CC1)N(Cc2cccc(OC)c2)C(=O)NC3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H17 compound treatment 0.189 -0.00972 -0.25 0.19 -0.0152 -0.72 -0.6804 -0.8983 3040376 ChemDiv3_014603 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NCC4CCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H18 compound treatment 0.2 0.00128 0.03 0.222 0.0168 0.8 0.5859 0.7353 3122925 ChemDiv3_014604 CCOC(=O)c1cc(C)n(c1C)c2ccc(cc2)C(=O)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H19 compound treatment 0.199 2.81E-4 0.01 0.216 0.0108 0.51 0.3675 0.7168 3040377 ChemDiv3_014605 CCC(Sc1nncn2c3ccsc3cc12)C(=O)Nc4ccccc4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H20 compound treatment 0.2 0.00128 0.03 0.205 -1.56E-4 -0.01 0.0177 0.5322 3122926 ChemDiv3_014606 CC(Sc1ncc(c(N)n1)S(=O)(=O)c2ccccc2)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H21 compound treatment 0.183 -0.0157 -0.4 0.191 -0.0142 -0.67 -0.7542 -0.969 3122927 ChemDiv3_014607 CN(Cc1ccccc1)C(=O)CCCn2c(=O)c3cccn3c4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H22 compound treatment 0.265 0.0663 1.68 0.272 0.0668 3.16 3.4194 0.956 3040378 ChemDiv3_014608 Cc1sc2C=C(SCc2c1C)C(=O)Nc3cccc(C)c3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H23 mock treatment 0.202 0.00328 0.08 0.2 -0.00516 -0.24 -0.1137 -0.4416 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 H24 mock treatment 0.195 -0.00372 -0.09 0.22 0.0148 0.7 0.4297 0.6069 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I01 compound treatment 0.205 0.00628 0.16 0.213 0.00784 0.37 0.3745 0.9284 3122928 ChemDiv3_014609 COC(=O)c1nnn(c1C(=O)OC)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I02 compound treatment 0.199 2.81E-4 0.01 0.203 -0.00216 -0.1 -0.067 -0.6562 3040379 ChemDiv3_014610 Clc1ccc(cc1)n2ncc3c4nc(nn4cnc23)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I03 compound treatment 0.2 0.00128 0.03 0.204 -0.00116 -0.05 -0.0157 -0.2478 3122929 ChemDiv3_014611 O=C1Cc2cc(ccc2N1)S(=O)(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I04 compound treatment 0.195 -0.00372 -0.09 0.201 -0.00416 -0.2 -0.2054 -0.9431 3122930 ChemDiv3_014612 CCOC(=O)Cn1c2SC3C4CCC(C4)C3C(c2sc1=O)c5ccc(Cl)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I05 compound treatment 0.205 0.00628 0.16 0.203 -0.00216 -0.1 0.0402 0.2131 3040380 ChemDiv3_014613 CCOc1ccc(cc1)N2C(=O)C3C(N4CCCN4C3C2=O)c5ccc(F)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I06 compound treatment 0.199 2.81E-4 0.01 0.199 -0.00616 -0.29 -0.2008 -0.6896 3122931 ChemDiv3_014614 Cc1ccc(CN(Cc2ccco2)C(=O)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I07 compound treatment 0.207 0.00828 0.21 0.203 -0.00216 -0.1 0.076 0.3262 3122932 ChemDiv3_014615 COc1cccc2Cc3c(SCC(=O)N(C)c4ccccc4)nc(nc3Oc12)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I08 compound treatment 0.129 -0.0697 -1.76 0.139 -0.0662 -3.13 -3.4578 -0.9632 3040381 ChemDiv3_014616 CCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4cccc(O)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I09 compound treatment 0.245 0.0463 1.17 0.25 0.0448 2.12 2.3264 0.9608 3122933 ChemDiv3_014617 CCOc1ccc(cc1)S(=O)(=O)c2c(cnc3ccc(F)cc23)C(=O)c4ccc(C)c(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I10 compound treatment 0.216 0.0173 0.44 0.205 -1.56E-4 -0.01 0.3037 0.6951 3040382 ChemDiv3_014618 NC1=C(C(=O)CN1C2CCCCCC2)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I11 compound treatment 0.196 -0.00272 -0.07 0.2 -0.00516 -0.24 -0.221 -0.8725 3122934 ChemDiv3_014619 OC(=O)c1cnn(c1n2cccc2CNCc3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I12 compound treatment 0.202 0.00328 0.08 0.203 -0.00216 -0.1 -0.0134 -0.1021 3040383 ChemDiv3_014620 COc1ccc2n3CCN=C(N(C)C)c3c(C#N)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I13 compound treatment 0.202 0.00328 0.08 0.205 -1.56E-4 -0.01 0.0534 0.6416 3122935 ChemDiv3_014621 Brc1ccc(cc1)S(=O)Cc2ccc(o2)C(=O)NC3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I14 compound treatment 0.191 -0.00772 -0.2 0.193 -0.0122 -0.57 -0.5443 -0.8969 1505736 ChemDiv3_014622 CCN(CC)CCn1c2nc(c(C(=O)CC)n2c3ccccc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I15 compound treatment 0.17 -0.0287 -0.73 0.17 -0.0352 -1.66 -1.6886 -0.9311 3122936 ChemDiv3_014623 Cc1c(CNCCc2c[nH]c3ccccc23)c(C(=O)O)c(C)n1Cc4ccc(F)cc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I16 compound treatment 0.204 0.00528 0.13 0.198 -0.00716 -0.34 -0.1448 -0.3981 3122937 ChemDiv3_014624 CCCCC1CCC(CC1)C(=O)Nc2nonc2c3ccc(OCC)c(OCC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I17 compound treatment 0.2 0.00128 0.03 0.21 0.00484 0.23 0.1848 0.7992 3040384 ChemDiv3_014625 CCc1ccccc1N2CC(CC2=O)c3nc4ccccc4n3CCc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I18 compound treatment 0.196 -0.00272 -0.07 0.198 -0.00716 -0.34 -0.2878 -0.8337 3122938 ChemDiv3_014626 O=C([C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I19 compound treatment 0.209 0.0103 0.26 0.206 8.44E-4 0.04 0.212 0.8062 3040385 ChemDiv3_014627 CC(C)COC(=O)c1sc(NC(=O)Cc2coc3cc(C)cc(C)c23)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I20 compound treatment 0.198 -7.19E-4 -0.02 0.199 -0.00616 -0.29 -0.2186 -0.7498 3122939 ChemDiv3_014628 Cc1ccc(cc1)S(=O)(=O)N(CC=C)c2nccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I21 compound treatment 0.198 -7.19E-4 -0.02 0.211 0.00584 0.28 0.1825 0.6592 3122940 ChemDiv3_014629 COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)Nc3nc4CCCCc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I22 compound treatment 0.219 0.0203 0.51 0.224 0.0188 0.89 0.9925 0.9656 3040386 ChemDiv3_014630 Cc1c(CCC(=O)O)c(=O)oc2cc3occ(c3cc12)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I23 mock treatment 0.193 -0.00572 -0.14 0.203 -0.00216 -0.1 -0.1743 -0.9854 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 I24 mock treatment 0.201 0.00228 0.06 0.212 0.00684 0.32 0.2696 0.8202 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J01 compound treatment 0.201 0.00228 0.06 0.221 0.0158 0.75 0.5704 0.7593 3122941 ChemDiv3_014631 Cc1c2occ(c2cc3c4CCCCc4c(=O)oc13)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J02 compound treatment 0.23 0.0313 0.79 0.227 0.0218 1.03 1.2894 0.9913 3122942 ChemDiv3_014632 CC(C)Oc1ccc(CNC(=O)c2ccc(Cl)cc2NC(=O)C3=C(C)OCCS3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J03 compound treatment 0.167 -0.0317 -0.8 0.169 -0.0362 -1.71 -1.7757 -0.9405 3040387 ChemDiv3_014633 CCc1cc(=O)oc2c(C)c3OCN(Cc4ccccc4)Cc3cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J04 compound treatment 0.202 0.00328 0.08 0.201 -0.00416 -0.2 -0.0803 -0.3764 3040388 ChemDiv3_014634 Cc1cc(CN2CCc3ccccc3C2)cs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J05 compound treatment 0.195 -0.00372 -0.09 0.202 -0.00316 -0.15 -0.172 -0.9752 3122943 ChemDiv3_014635 Cc1cccc(c1)n2nnc(n2)c3ccc(cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J06 compound treatment 0.211 0.0123 0.31 0.199 -0.00616 -0.29 0.0138 0.0324 3040389 ChemDiv3_014636 CC(C)NC(=O)CSCc1csc2CCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J07 compound treatment 0.233 0.0343 0.87 0.253 0.0478 2.26 2.2122 0.9133 3123121 ChemDiv3_014637 COc1ccc2oc(=O)cc(CN(C)c3c(C)cc(C)cc3C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J08 compound treatment 0.213 0.0143 0.36 0.218 0.0128 0.61 0.6846 0.9692 3123122 ChemDiv3_014638 CCc1ccc(NC(=O)Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J09 compound treatment 0.235 0.0363 0.92 0.234 0.0288 1.36 1.6128 0.9814 3040390 ChemDiv3_014639 CCc1ccc(CN(Cc2c[nH]nc2c3ccc(OC)cc3)C(=O)Nc4ccc5OCCOc5c4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J10 compound treatment 0.193 -0.00572 -0.14 0.196 -0.00916 -0.43 -0.4083 -0.8947 3123123 ChemDiv3_014640 CCc1ccccc1NC(=O)CCNS(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J11 compound treatment 0.208 0.00928 0.23 0.21 0.00484 0.23 0.3278 0.9999 3040391 ChemDiv3_014641 CC(=O)Nc1nn2c(nnc2s1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J12 compound treatment 0.189 -0.00972 -0.25 0.191 -0.0142 -0.67 -0.647 -0.9075 3123124 ChemDiv3_014642 CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J13 compound treatment 0.188 -0.0107 -0.27 0.189 -0.0162 -0.76 -0.7317 -0.9029 3123125 ChemDiv3_014643 CCN(CCCNc1nnc2c3ccccc3n(CC)c2n1)c4cccc(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J14 compound treatment 0.245 0.0463 1.17 0.255 0.0498 2.36 2.4935 0.9478 3040443 ChemDiv3_014644 Cc1ccc(C)c(c1)n2c(SCc3ccc(C#N)cc3)nnc2c4cc5sccc5n4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J15 compound treatment 0.189 -0.00972 -0.25 0.196 -0.00916 -0.43 -0.4798 -0.964 3040444 ChemDiv3_014645 CC1CCCCN1S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J16 compound treatment 0.207 0.00828 0.21 0.206 8.44E-4 0.04 0.1763 0.8269 3040445 ChemDiv3_014646 CCN1CCC(CC1)N(Cc2ccc(F)cc2)C(=O)NC3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J17 compound treatment 0.178 -0.0207 -0.52 0.188 -0.0172 -0.81 -0.9439 -0.9776 3040446 ChemDiv3_014647 CN(C1CCCCC1)S(=O)(=O)c2cc3OCC(=O)Nc3cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J18 compound treatment 0.19 -0.00872 -0.22 0.191 -0.0142 -0.67 -0.6291 -0.8928 3040447 ChemDiv3_014648 CCOc1ccc(CCNc2ncnc3n4CCCCCc4nc23)cc1OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J19 compound treatment 0.196 -0.00272 -0.07 0.195 -0.0102 -0.48 -0.3881 -0.8002 3040448 ChemDiv3_014649 CCCNC(=O)C1CCCN(C1)S(=O)(=O)N2CCC3(CC2)OCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J20 compound treatment 0.225 0.0263 0.66 0.222 0.0168 0.8 1.0329 0.996 3123126 ChemDiv3_014650 CCc1ccc(NC(=O)CSc2ncc(c(N)n2)S(=O)(=O)c3ccc(cc3)C(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J21 compound treatment 0.182 -0.0167 -0.42 0.181 -0.0242 -1.14 -1.1064 -0.9086 3123127 ChemDiv3_014651 Fc1ccccc1NC(=O)CCCn2c(=O)c3cccn3c4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J22 compound treatment 0.212 0.0133 0.34 0.226 0.0208 0.99 0.9342 0.8974 3040449 ChemDiv3_014652 COc1ccc(CNC(=O)C2=Cc3sc(C)c(C)c3CS2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J23 mock treatment 0.188 -0.0107 -0.27 0.2 -0.00516 -0.24 -0.364 -0.9986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 J24 mock treatment 0.2 0.00128 0.03 0.2 -0.00516 -0.24 -0.1495 -0.6078 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K01 compound treatment 0.202 0.00328 0.08 0.219 0.0138 0.65 0.5214 0.7904 3123128 ChemDiv3_014653 CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccco3)/C(=N)N12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K02 compound treatment 0.204 0.00528 0.13 0.206 8.44E-4 0.04 0.1226 0.8799 3040450 ChemDiv3_014654 CCOC(=O)Nc1noc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K03 compound treatment 0.211 0.0123 0.31 0.216 0.0108 0.51 0.582 0.9712 3123129 ChemDiv3_014655 CCOC(=O)C1=C(CNCc2ccccc2)NC(=O)NC1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K04 compound treatment 0.212 0.0133 0.34 0.2 -0.00516 -0.24 0.0651 0.1568 1506560 ChemDiv3_014656 Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K05 compound treatment 0.247 0.0483 1.22 0.237 0.0318 1.51 1.9276 0.9946 3123130 ChemDiv3_014657 Cc1ccc(s1)C(O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K06 compound treatment 0.248 0.0493 1.25 0.258 0.0528 2.5 2.6475 0.9484 3123131 ChemDiv3_014658 Cc1c(oc2c(C)c(C)ccc12)C(=O)N(Cc3ccco3)Cc4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K07 compound treatment 0.204 0.00528 0.13 0.196 -0.00916 -0.43 -0.2117 -0.4673 3040451 ChemDiv3_014659 CCOC(=O)c1oc2ccc3nc(sc3c2c1C)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K08 compound treatment 0.2 0.00128 0.03 0.197 -0.00816 -0.39 -0.2497 -0.6454 1055095 ChemDiv3_014660 CS(=O)(=O)n1cnc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K09 compound treatment 0.275 0.0763 1.93 0.279 0.0738 3.49 3.8321 0.9609 3123132 ChemDiv3_014661 CCc1cc2n(Cc3ccc(Br)cc3F)c(cc2s1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K10 compound treatment 0.194 -0.00472 -0.12 0.205 -1.56E-4 -0.01 -0.0896 -0.7495 3040452 ChemDiv3_014662 CC(C)CNS(=O)(=O)C1CCS(=O)(=O)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K11 compound treatment 0.202 0.00328 0.08 0.199 -0.00616 -0.29 -0.1471 -0.4862 3123133 ChemDiv3_014663 COc1ccccc1N2C(=O)C3CSC(N3C2=O)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K12 compound treatment 0.386 0.187 4.73 0.396 0.191 9.02 9.7275 0.9547 1145036 ChemDiv3_014664 OC(=O)c1ccn2c(C(=O)c3ccccc3)c(cc2c1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K13 compound treatment 0.197 -0.00172 -0.04 0.185 -0.0202 -0.95 -0.7045 -0.7386 3123134 ChemDiv3_014665 CCC(C)NC(=O)c1ccc(CS(=O)Cc2ccc(C)cc2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K14 compound treatment 0.268 0.0693 1.75 0.266 0.0608 2.88 3.2724 0.9717 3123135 ChemDiv3_014666 COc1ccc(OCC(=O)N(Cc2nc(no2)c3ccccc3)C4CCCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K15 compound treatment 0.185 -0.0137 -0.35 0.185 -0.0202 -0.95 -0.919 -0.9063 3040453 ChemDiv3_014667 Cc1c(CNC2CCCc3ccccc23)c(C(=O)O)c(C)n1Cc4c(F)cccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K16 compound treatment 0.22 0.0213 0.54 0.225 0.0198 0.94 1.0438 0.9652 3123136 ChemDiv3_014668 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N2CCCC(C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K17 compound treatment 0.243 0.0443 1.12 0.229 0.0238 1.13 1.5887 1.0 3123137 ChemDiv3_014669 Clc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3C/C=C/c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K18 compound treatment 0.194 -0.00472 -0.12 0.197 -0.00816 -0.39 -0.357 -0.8845 3040454 ChemDiv3_014670 CN(C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K19 compound treatment 0.202 0.00328 0.08 0.212 0.00684 0.32 0.2874 0.8606 3123138 ChemDiv3_014671 Cc1cc(C)c2c(CC(=O)Nc3c(oc4ccccc34)C(=O)Nc5cccc(Cl)c5)coc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K20 compound treatment 0.195 -0.00372 -0.09 0.192 -0.0132 -0.62 -0.5063 -0.8049 1613577 ChemDiv3_014672 CCSc1nnc2c(=O)[nH]c(=O)[nH]c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K21 compound treatment 0.188 -0.0107 -0.27 0.201 -0.00416 -0.2 -0.3306 -0.9875 1666742 ChemDiv3_014673 O=C(Nc1ccccc1)N2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K22 compound treatment 0.214 0.0153 0.39 0.213 0.00784 0.37 0.5354 0.9998 3040455 ChemDiv3_014674 Cc1c(CCC(=O)O)c(=O)oc2cc3occ(c4ccccc4)c3cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K23 mock treatment 0.193 -0.00572 -0.14 0.195 -0.0102 -0.48 -0.4417 -0.881 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 K24 mock treatment 0.197 -0.00172 -0.04 0.2 -0.00516 -0.24 -0.2031 -0.8202 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L01 compound treatment 0.215 0.0163 0.41 0.206 8.44E-4 0.04 0.3193 0.772 3123139 ChemDiv3_014675 COc1ccc(cc1)c2coc3cc4oc(=O)c5CCCCCc5c4cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L02 compound treatment 0.208 0.00928 0.23 0.209 0.00384 0.18 0.2944 0.992 3123140 ChemDiv3_014676 CC1=C(SCCO1)C(=O)Nc2ccc(CC(=O)N3CCC4(CC3)OCCO4)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L03 compound treatment 0.138 -0.0607 -1.54 0.129 -0.0762 -3.6 -3.6312 -0.9278 3040456 ChemDiv3_014677 Cc1c2OCN(CCc3ccc(F)cc3)Cc2cc4c5CCCCc5c(=O)oc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L04 compound treatment 0.203 0.00428 0.11 0.207 0.00184 0.09 0.1382 0.9942 3123141 ChemDiv3_014678 Cc1cc(CN2CCN(Cc3ccccc3)CC2)cs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L05 compound treatment 0.216 0.0173 0.44 0.22 0.0148 0.7 0.8051 0.974 3123142 ChemDiv3_014679 CCOc1ccc2oc(=O)cc(CN(CC3CCCO3)Cc4ccco4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L06 compound treatment 0.2 0.00128 0.03 0.203 -0.00216 -0.1 -0.0492 -0.4597 1010838 ChemDiv3_014680 CCOC(=O)c1cnc(SC)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L07 compound treatment 0.217 0.0183 0.46 0.21 0.00484 0.23 0.4887 0.9475 3040457 ChemDiv3_014681 COc1ccc2oc(=O)cc(CN(C)Cc3ccco3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L08 compound treatment 0.171 -0.0277 -0.7 0.19 -0.0152 -0.72 -1.0022 -0.9999 3123143 ChemDiv3_014682 CC(C)n1c(=O)n(Cc2ccccc2)c3c4ccccc4oc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L09 compound treatment 0.206 0.00728 0.18 0.208 0.00284 0.13 0.2252 0.9881 3123144 ChemDiv3_014683 CCCN(Cc1cccs1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L10 compound treatment 0.206 0.00728 0.18 0.209 0.00384 0.18 0.2587 1.0 3040458 ChemDiv3_014684 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N4CCCC(C4)C(=O)Nc5ccc(C)cn5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L11 compound treatment 0.207 0.00828 0.21 0.203 -0.00216 -0.1 0.076 0.3262 3123145 ChemDiv3_014685 CCc1nnc2sc(NC(=O)c3ccco3)nn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L12 compound treatment 0.2 0.00128 0.03 0.201 -0.00416 -0.2 -0.116 -0.5827 3123146 ChemDiv3_014686 Cn1c(=O)c2sccc2n3c(CCCC(=O)N4CCCCC4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L13 compound treatment 0.224 0.0253 0.64 0.225 0.0198 0.94 1.1153 0.9825 3040459 ChemDiv3_014687 CCn1c2ccccc2c3nnc(nc13)N4CCC(C)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L14 compound treatment 0.24 0.0413 1.04 0.235 0.0298 1.41 1.7356 0.989 3123147 ChemDiv3_014688 Cc1ccccc1n2c(SCC(=O)N(CC=C)c3ccccc3)nnc2c4cc5occc5n4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L15 compound treatment 0.201 0.00228 0.06 0.201 -0.00416 -0.2 -0.0981 -0.4793 3040460 ChemDiv3_014689 O=C(CCCn1c(=O)c2cccn2c3ccccc13)N4CCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L16 compound treatment 0.197 -0.00172 -0.04 0.201 -0.00416 -0.2 -0.1697 -0.8431 3123324 ChemDiv3_014690 CCN(Cc1ccccc1)C(=O)CSc2nc3cccnc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L17 compound treatment 0.206 0.00728 0.18 0.198 -0.00716 -0.34 -0.109 -0.2831 3040461 ChemDiv3_014691 CCCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L18 compound treatment 0.207 0.00828 0.21 0.209 0.00384 0.18 0.2765 0.9975 3123325 ChemDiv3_014692 CC(C)CCNc1ncnc2n3CCCCCc3nc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L19 compound treatment 0.211 0.0123 0.31 0.214 0.00884 0.42 0.5152 0.9893 3123326 ChemDiv3_014693 CC(NC(=O)C1CCCN(C1)S(=O)(=O)N2CCCCC2)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L20 compound treatment 0.237 0.0383 0.97 0.256 0.0508 2.4 2.3839 0.9201 3040462 ChemDiv3_014694 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)Cc4cccs4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L21 compound treatment 0.201 0.00228 0.06 0.196 -0.00916 -0.43 -0.2653 -0.6075 3123327 ChemDiv3_014695 Cc1cc(C)cc(NC(=O)CCCn2c(=O)c3cccn3c4cccnc24)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L22 compound treatment 0.229 0.0303 0.77 0.228 0.0228 1.08 1.305 0.9858 3040463 ChemDiv3_014696 CC(C)NC(=O)C1=Cc2sc(C)c(C)c2CS1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L23 mock treatment 0.198 -7.19E-4 -0.02 0.199 -0.00616 -0.29 -0.2186 -0.7498 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 L24 mock treatment 0.203 0.00428 0.11 0.204 -0.00116 -0.05 0.0379 0.3125 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M01 compound treatment 0.202 0.00328 0.08 0.2 -0.00516 -0.24 -0.1137 -0.4416 3123328 ChemDiv3_014697 OC(=O)CCc1nnc2ccc(Cl)nn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M02 compound treatment 0.251 0.0523 1.32 0.241 0.0358 1.69 2.1328 0.9925 3123329 ChemDiv3_014698 COc1ccc(/C=C/C(=O)Nc2noc3ccccc23)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M03 compound treatment 0.203 0.00428 0.11 0.21 0.00484 0.23 0.2385 0.9415 3040464 ChemDiv3_014699 CC(CCc1ccccc1)NC(=O)CCc2nnc3ccc(nn23)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M04 compound treatment 0.205 0.00628 0.16 0.222 0.0168 0.8 0.6753 0.8318 3123330 ChemDiv3_014700 Cc1c(OCc2ccccc2)ccc3c(cc(=O)oc13)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M05 compound treatment 0.203 0.00428 0.11 0.203 -0.00216 -0.1 0.0045 0.03 3123331 ChemDiv3_014701 Cc1ccc(CNC(=O)CCc2c(C)nc3c4cccnc4nn3c2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M06 compound treatment 0.213 0.0143 0.36 0.198 -0.00716 -0.34 0.0161 0.0325 3040465 ChemDiv3_014702 Brc1ccccc1c2nnc3SCC(=O)Nn23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M07 compound treatment 0.203 0.00428 0.11 0.205 -1.56E-4 -0.01 0.0713 0.6573 3040466 ChemDiv3_014703 CN(C)c1nc2ccc3oc(C(=O)O)c(C)c3c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M08 compound treatment 0.245 0.0463 1.17 0.258 0.0528 2.5 2.5938 0.9403 3123332 ChemDiv3_014704 CCCNc1nc(SCc2ccc(Cl)cc2)nnc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M09 compound treatment 0.2 0.00128 0.03 0.206 8.44E-4 0.04 0.0511 0.9947 3123333 ChemDiv3_014705 CN1CCC2(CC1)SCC(N2C(=O)C)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M10 compound treatment 0.132 -0.0667 -1.69 0.13 -0.0752 -3.55 -3.705 -0.942 1635462 ChemDiv3_014706 C(Nc1ccc2c3[nH]c4ccccc4c3ccc2n1)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M11 compound treatment 0.207 0.00828 0.21 0.208 0.00284 0.13 0.2431 0.9771 3123334 ChemDiv3_014707 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)NCc3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M12 compound treatment 0.213 0.0143 0.36 0.214 0.00884 0.42 0.5509 0.9973 3040467 ChemDiv3_014708 Cc1ccc2CCC(CNC(=N)N)Nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M13 compound treatment 0.209 0.0103 0.26 0.193 -0.0122 -0.57 -0.2225 -0.3528 3123335 ChemDiv3_014709 COC(=O)CCSc1ccc(cc1N)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M14 compound treatment 0.213 0.0143 0.36 0.213 0.00784 0.37 0.5175 0.9999 3123336 ChemDiv3_014710 O=C(N(Cc1nc(no1)c2ccccc2)C3CCCCC3)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M15 compound treatment 0.186 -0.0127 -0.32 0.196 -0.00916 -0.43 -0.5334 -0.9893 3040468 ChemDiv3_014711 Cc1c(CNCCc2cccs2)c(C(=O)O)c(C)n1Cc3c(F)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M16 compound treatment 0.24 0.0413 1.04 0.232 0.0268 1.27 1.6353 0.9953 3123337 ChemDiv3_014712 O=S(=O)(c1ccccc1)n2nc(nc2NCc3cccs3)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M17 compound treatment 0.2 0.00128 0.03 0.204 -0.00116 -0.05 -0.0157 -0.2478 3123338 ChemDiv3_014713 CCOc1ccccc1N2CC(CC2=O)c3nc4ccccc4n3CCCOc5c(C)cccc5C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M18 compound treatment 0.202 0.00328 0.08 0.201 -0.00416 -0.2 -0.0803 -0.3764 3040469 ChemDiv3_014714 CCCN(C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@@H]1[C@H]3C2)c4ccccc4OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M19 compound treatment 0.237 0.0383 0.97 0.232 0.0268 1.27 1.5817 0.9911 3123339 ChemDiv3_014715 CC(C)c1ccc2occ(CC(=O)Nc3ccc(C)cc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M20 compound treatment 0.21 0.0113 0.29 0.219 0.0138 0.65 0.6644 0.9307 3040470 ChemDiv3_014716 O=C1NN=CC(N1)(c2c[nH]c3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M21 compound treatment 0.194 -0.00472 -0.12 0.195 -0.0102 -0.48 -0.4239 -0.8568 1353075 ChemDiv3_014717 CC(C)(NC(=O)Nc1ccccc1)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M22 compound treatment 0.218 0.0193 0.49 0.223 0.0178 0.84 0.9412 0.966 3123340 ChemDiv3_014718 Cc1c(CCC(=O)O)c(=O)oc2cc3oc4CCCCc4c3cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M23 mock treatment 0.196 -0.00272 -0.07 0.207 0.00184 0.09 0.013 0.1174 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 M24 mock treatment 0.207 0.00828 0.21 0.199 -0.00616 -0.29 -0.0577 -0.161 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N01 compound treatment 0.219 0.0203 0.51 0.224 0.0188 0.89 0.9925 0.9656 3040471 ChemDiv3_014719 Cc1coc2cc3oc(=O)c(cc3cc12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N02 compound treatment 0.207 0.00828 0.21 0.206 8.44E-4 0.04 0.1763 0.8269 3123341 ChemDiv3_014720 CN(Cc1csc2CCCCc12)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N03 compound treatment 0.115 -0.0837 -2.12 0.119 -0.0862 -4.07 -4.3767 -0.9535 3123342 ChemDiv3_014721 COc1ccc(CCN2COc3c(C)c4oc(=O)cc(c5ccccc5)c4cc3C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N04 compound treatment 0.206 0.00728 0.18 0.214 0.00884 0.42 0.4258 0.9321 3040472 ChemDiv3_014722 OCc1cc2CCCCc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N05 compound treatment 0.237 0.0383 0.97 0.229 0.0238 1.13 1.4814 0.9971 3040528 ChemDiv3_014723 CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C4CCCC4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N06 compound treatment 0.211 0.0123 0.31 0.202 -0.00316 -0.15 0.1141 0.3311 3040529 ChemDiv3_014724 NCCc1csc2CCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N07 compound treatment 0.204 0.00528 0.13 0.204 -0.00116 -0.05 0.0558 0.3865 3040530 ChemDiv3_014725 COCCN(Cc1cccs1)Cc2cc(=O)oc3ccc(OC)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N08 compound treatment 0.207 0.00828 0.21 0.221 0.0158 0.75 0.6777 0.8714 3040531 ChemDiv3_014726 CCCCn1c(=O)n(CC(=O)N)c2c3ccccc3oc2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N09 compound treatment 0.213 0.0143 0.36 0.207 0.00184 0.09 0.3169 0.8533 3040532 ChemDiv3_014727 CCc1ccc(CN(Cc2c[nH]nc2c3ccc(OC)cc3)C(=O)NCc4ccc(C)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N10 compound treatment 0.214 0.0153 0.39 0.213 0.00784 0.37 0.5354 0.9998 3040533 ChemDiv3_014728 Cc1ccc(cc1)S(=O)(=O)c2c(O)c3ccc(cc3[nH]c2=O)C(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N11 compound treatment 0.229 0.0303 0.77 0.227 0.0218 1.03 1.2715 0.9892 3040534 ChemDiv3_014729 O=C(Nc1nn2c(nnc2s1)c3ccco3)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N12 compound treatment 0.243 0.0443 1.12 0.25 0.0448 2.12 2.2906 0.9555 3123343 ChemDiv3_014730 CSc1ccc(CCNC(=O)c2oc3cc4sc(nc4cc3c2C)N(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N13 compound treatment 0.197 -0.00172 -0.04 0.199 -0.00616 -0.29 -0.2365 -0.8038 3123344 ChemDiv3_014731 CCn1c2ccccc2c3nnc(NCCN4CCN(CC4)c5cc(Cl)ccc5C)nc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N14 compound treatment 0.269 0.0703 1.78 0.248 0.0428 2.03 2.6886 0.9979 3040535 ChemDiv3_014732 CCC(Sc1nnc(c2cc3occc3n2C)n1c4ccccc4C)C(=O)Nc5ccc(C)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N15 compound treatment 0.207 0.00828 0.21 0.208 0.00284 0.13 0.2431 0.9771 3123345 ChemDiv3_014733 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NCc4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N16 compound treatment 0.207 0.00828 0.21 0.204 -0.00116 -0.05 0.1094 0.5056 3123346 ChemDiv3_014734 CCC(C(=O)NCc1ccco1)n2c(SCc3ccc(F)cc3)nc4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N17 compound treatment 0.19 -0.00872 -0.22 0.198 -0.00716 -0.34 -0.3951 -0.9785 3040536 ChemDiv3_014735 CCCN(C(=O)C1C(N(CC(C)C)C(=O)c2ccccc12)c3cccs3)c4ccccc4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N18 compound treatment 0.2 0.00128 0.03 0.199 -0.00616 -0.29 -0.1829 -0.6245 3123347 ChemDiv3_014736 C(Nc1ncnc2n3CCCCCc3nc12)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N19 compound treatment 0.2 0.00128 0.03 0.208 0.00284 0.13 0.118 0.8531 3123348 ChemDiv3_014737 O=C(NCCCN1CCN(CC1)C2CCCCC2)C3CCCN(C3)S(=O)(=O)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N20 compound treatment 0.21 0.0113 0.29 0.239 0.0338 1.6 1.333 0.8202 3040537 ChemDiv3_014738 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)c4ccccn4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N21 compound treatment 0.211 0.0123 0.31 0.231 0.0258 1.22 1.0834 0.8595 3123349 ChemDiv3_014739 Cc1c(oc2ccc3OC4(CCCC4)C=Cc3c12)C(=O)NCc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N22 compound treatment 0.22 0.0213 0.54 0.221 0.0158 0.75 0.9101 0.9868 3040538 ChemDiv3_014740 Cc1sc2C=C(SCc2c1C)C(=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N23 mock treatment 0.199 2.81E-4 0.01 0.208 0.00284 0.13 0.1001 0.7435 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 N24 mock treatment 0.196 -0.00272 -0.07 0.209 0.00384 0.18 0.0799 0.4112 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O01 compound treatment 0.167 -0.0317 -0.8 0.174 -0.0312 -1.47 -1.6085 -0.9592 3040539 ChemDiv3_014741 NNc1ccc2nncn2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O02 compound treatment 0.222 0.0233 0.59 0.239 0.0338 1.6 1.5475 0.9078 3123350 ChemDiv3_014742 O=C(Cc1cccs1)Nc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O03 compound treatment 0.208 0.00928 0.23 0.214 0.00884 0.42 0.4615 0.9627 3123351 ChemDiv3_014743 COC(=O)c1ccc2oc(=O)c(cc2c1)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O04 compound treatment 0.21 0.0113 0.29 0.221 0.0158 0.75 0.7313 0.9125 1527932 ChemDiv3_014744 CC(C)C(=O)Oc1ccc2c(C)cc(=O)oc2c1C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O05 compound treatment 0.206 0.00728 0.18 0.198 -0.00716 -0.34 -0.109 -0.2831 3120289 ChemDiv3_014745 CCNc1cc(N2CCCC2)c3noc4-c5ccccc5C(=O)c1c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O06 compound treatment 0.21 0.0113 0.29 0.212 0.00684 0.32 0.4305 0.998 3040540 ChemDiv3_014746 O=C1CSc2nnc(C3COc4ccccc4O3)n2N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O07 compound treatment 0.212 0.0133 0.34 0.2 -0.00516 -0.24 0.0651 0.1568 3120290 ChemDiv3_014747 CCOC(=O)c1oc2cc3sc(nc3cc2c1C)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O08 compound treatment 0.203 0.00428 0.11 0.212 0.00684 0.32 0.3053 0.8949 3040541 ChemDiv3_014748 Cn1c(nc2ccccc12)C3=C(N)N(CC3=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O09 compound treatment 0.226 0.0273 0.69 0.226 0.0208 0.99 1.1845 0.9848 3120291 ChemDiv3_014749 CCOC(=O)c1c(NC(=O)C)c2c3CCCCc3sc2n1Cc4ccc(F)cc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O10 compound treatment 0.201 0.00228 0.06 0.158 -0.0472 -2.23 -1.5355 -0.6886 1355670 ChemDiv3_014750 CC(=O)Nc1ccc2nc3c(cc2c1)[nH]c4ccccc43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O11 compound treatment 0.202 0.00328 0.08 0.198 -0.00716 -0.34 -0.1806 -0.5183 3040542 ChemDiv3_014751 CCN(c1ccccc1)S(=O)(=O)N2CCCC(C2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O12 compound treatment 0.198 -7.19E-4 -0.02 0.201 -0.00416 -0.2 -0.1518 -0.7692 1569429 ChemDiv3_014752 CN(C)CCn1c(=O)n(C)c2nc[nH]c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O13 compound treatment 0.191 -0.00772 -0.2 0.189 -0.0162 -0.76 -0.6781 -0.8601 3040543 ChemDiv3_014753 OC(=O)C1=C(OCCS1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O14 compound treatment 0.226 0.0273 0.69 0.216 0.0108 0.51 0.8502 0.9893 3120292 ChemDiv3_014754 CC(C)(C)C(=O)N(Cc1nc(no1)c2ccccc2)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O15 compound treatment 0.192 -0.00672 -0.17 0.184 -0.0212 -1.0 -0.8273 -0.8155 3120293 ChemDiv3_014755 Cc1c(CNCCC2=CCCCC2)c(C(=O)O)c(C)n1Cc3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O16 compound treatment 0.215 0.0163 0.41 0.219 0.0138 0.65 0.7538 0.975 3040544 ChemDiv3_014756 COc1ccc(CNc2nc(nn2S(=O)(=O)C)c3cccnc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O17 compound treatment 0.209 0.0103 0.26 0.199 -0.00616 -0.29 -0.022 -0.0563 3040545 ChemDiv3_014757 CC(O)c1nc2cc(C)ccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O18 compound treatment 0.198 -7.19E-4 -0.02 0.193 -0.0122 -0.57 -0.4192 -0.7291 3120294 ChemDiv3_014758 CC(C)N(Cc1cccs1)C(=O)[C@H]2[C@H]3C[C@H]4OC(=O)[C@@H]2[C@H]4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O19 compound treatment 0.252 0.0533 1.35 0.259 0.0538 2.55 2.7524 0.9557 3120295 ChemDiv3_014759 C=CCn1c2ccccc2c3nnc(SCC(=O)NC4=NN=C(CS4)c5ccccc5)nc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O20 compound treatment 0.217 0.0183 0.46 0.214 0.00884 0.42 0.6224 0.9987 3040546 ChemDiv3_014760 Cc1cc(C)c(C(=O)CC(N2CCCCC2)C(F)(F)F)c(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O21 compound treatment 0.198 -7.19E-4 -0.02 0.204 -0.00116 -0.05 -0.0515 -0.8941 3120296 ChemDiv3_014761 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)Nn3cnnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O22 compound treatment 0.239 0.0403 1.02 0.227 0.0218 1.03 1.4503 1.0 3040547 ChemDiv3_014762 Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(c3cc12)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O23 mock treatment 0.206 0.00728 0.18 0.197 -0.00816 -0.39 -0.1425 -0.3334 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 O24 mock treatment 0.207 0.00828 0.21 0.21 0.00484 0.23 0.31 0.999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P01 compound treatment 0.193 -0.00572 -0.14 0.191 -0.0142 -0.67 -0.5754 -0.8405 3120297 ChemDiv3_014763 Cc1ccc(CN2COc3c(Cl)cc4c(C)c(C)c(=O)oc4c3C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P02 compound treatment 0.22 0.0213 0.54 0.225 0.0198 0.94 1.0438 0.9652 3040548 ChemDiv3_014764 C(N1CCc2ccccc12)c3csc4CCCCc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P03 compound treatment 0.202 0.00328 0.08 0.212 0.00684 0.32 0.2874 0.8606 3120298 ChemDiv3_014765 Cc1c(CCC(=O)NCc2ccccc2)c(=O)oc3cc(O)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P04 compound treatment 0.205 0.00628 0.16 0.21 0.00484 0.23 0.2742 0.984 3040549 ChemDiv3_014766 CCCN(CCC)Cc1csc2CCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P05 compound treatment 0.227 0.0283 0.72 0.233 0.0278 1.32 1.4363 0.9589 3120299 ChemDiv3_014767 CN(Cc1cc(=O)oc2cc(C)ccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P06 compound treatment 0.205 0.00628 0.16 0.208 0.00284 0.13 0.2074 0.9966 3040550 ChemDiv3_014768 Cc1cc(CSC(=N)N)cs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P07 compound treatment 0.221 0.0223 0.56 0.227 0.0218 1.03 1.1285 0.9594 3120300 ChemDiv3_014769 COc1ccc2oc(=O)cc(CN(Cc3cccs3)C(C)C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P08 compound treatment 0.285 0.0863 2.18 0.263 0.0578 2.73 3.4761 0.9937 3040551 ChemDiv3_014770 Cc1ccc(Cn2c(=O)n(c3ccc(C)c(C)c3)c(=O)c4oc5ccccc5c24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P09 compound treatment 0.217 0.0183 0.46 0.223 0.0178 0.84 0.9233 0.9599 3120301 ChemDiv3_014771 Clc1ccc2n(ncc2c1)C(=O)NC3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P10 compound treatment 0.197 -0.00172 -0.04 0.205 -1.56E-4 -0.01 -0.036 -0.8156 3120302 ChemDiv3_014772 O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P11 compound treatment 0.201 0.00228 0.06 0.203 -0.00216 -0.1 -0.0313 -0.2672 3040552 ChemDiv3_014773 CCCc1nnc2sc(NC(=O)CC)nn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P12 compound treatment 0.192 -0.00672 -0.17 0.192 -0.0132 -0.62 -0.5599 -0.8684 3120303 ChemDiv3_014774 CN(C)c1nc2ccc3oc(C(=O)NCCCN4CCCCCC4)c(C)c3c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P13 compound treatment 0.217 0.0183 0.46 0.228 0.0228 1.08 1.0904 0.9283 3040553 ChemDiv3_014775 CCn1c2ccccc2c3nnc(NCCOc4cccc(c4)C(F)(F)F)nc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P14 compound treatment 0.219 0.0203 0.51 0.228 0.0228 1.08 1.1262 0.9421 3120304 ChemDiv3_014776 COc1ccc(Cl)cc1n2c(SCc3cccc(Cl)c3)nnc2c4cc5occc5n4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P15 compound treatment 0.212 0.0133 0.34 0.206 8.44E-4 0.04 0.2656 0.7856 3040554 ChemDiv3_014777 O=C(CCCn1c(=O)c2cccn2c3ccccc13)NC4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P16 compound treatment 0.211 0.0123 0.31 0.229 0.0238 1.13 1.0166 0.8695 3120305 ChemDiv3_014778 CCC(C(=O)Nc1cccc(OC)c1)n2c(SCc3ccc(C)cc3)nc4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P17 compound treatment 0.175 -0.0237 -0.6 0.175 -0.0302 -1.43 -1.4321 -0.926 3120306 ChemDiv3_014779 CCC(C)NC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P18 compound treatment 0.217 0.0183 0.46 0.201 -0.00416 -0.2 0.1879 0.3741 3040555 ChemDiv3_014780 CCOc1ccccc1CNc2ncnc3n4CCCCCc4nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P19 compound treatment 0.207 0.00828 0.21 0.214 0.00884 0.42 0.4437 0.9489 3120307 ChemDiv3_014781 COc1ccc2c(CNCC(C)c3ccccc3)c(C(=O)O)n(Cc4ccc(F)cc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P20 compound treatment 0.201 0.00228 0.06 0.222 0.0168 0.8 0.6038 0.7563 3040556 ChemDiv3_014782 Cc1cc(Nc2cccc(c2)C(F)(F)F)nc3ccc(NC(=O)CSc4ccncc4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P21 compound treatment 0.213 0.0143 0.36 0.215 0.00984 0.47 0.5844 0.9921 3120308 ChemDiv3_014783 Cc1c(oc2ccc3OC4(CCCC4)C=Cc3c12)C(=O)NC5CCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P22 compound treatment 0.224 0.0253 0.64 0.243 0.0378 1.79 1.717 0.9038 3120309 ChemDiv3_014784 O=C(NCc1ccccc1)C2=Cc3sc4CCCCc4c3CS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P23 mock treatment 0.208 0.00928 0.23 0.208 0.00284 0.13 0.261 0.9651 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2042 P24 mock treatment 0.214 0.0153 0.39 0.222 0.0168 0.8 0.8362 0.9449 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A01 compound treatment 0.207 0.00616 0.16 0.211 0.0111 0.52 0.4799 0.8794 3040557 ChemDiv3_014785 O=C(NCCN1CCCC1)C2=Cc3sc4CCCCc4c3CS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A02 compound treatment 0.214 0.0132 0.33 0.205 0.00506 0.24 0.4045 0.987 1691169 ChemDiv3_014786 O=C(Nc1ccccc1C(=O)N2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A03 compound treatment 0.22 0.0192 0.48 0.22 0.0201 0.95 1.0132 0.9513 3040558 ChemDiv3_014787 CCC(C)NS(=O)(=O)c1ccc(cc1)n2cccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A04 compound treatment 0.206 0.00516 0.13 0.202 0.00206 0.1 0.1612 0.9898 1301241 ChemDiv3_014788 CCNc1c2C(=O)CC(C)(C)Cc2nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A05 compound treatment 0.215 0.0142 0.36 0.226 0.0261 1.23 1.1243 0.8763 3120310 ChemDiv3_014789 O=S(=O)(Nc1ccc(cc1)c2ccno2)c3ccc(cc3)n4cccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A06 compound treatment 0.218 0.0172 0.43 0.227 0.0271 1.28 1.2114 0.8967 1714116 ChemDiv3_014790 Cc1cc(O)n(CCc2ccccc2)c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A07 compound treatment 0.222 0.0212 0.53 0.212 0.0121 0.57 0.7815 0.9995 3120311 ChemDiv3_014791 CCOC(=O)c1cc(C)n(CC2CCC(CC2)C(=O)Nc3ccccc3)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A08 compound treatment 0.206 0.00516 0.13 0.204 0.00406 0.19 0.228 0.9821 3040559 ChemDiv3_014792 CC(N(c1ccccc1)S(=O)(=O)C)C(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A09 compound treatment 0.208 0.00716 0.18 0.223 0.0231 1.09 0.8989 0.8133 3120312 ChemDiv3_014793 CN(Cc1ccccc1)C(=O)c2cc(n[nH]2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A10 compound treatment 0.205 0.00416 0.11 0.207 0.00706 0.33 0.3105 0.8867 1387657 ChemDiv3_014794 COc1ccccc1C2(CC(=O)O)CCOC(C)(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A11 compound treatment 0.21 0.00916 0.23 0.204 0.00406 0.19 0.2996 0.9957 3040560 ChemDiv3_014795 CN1CCC2(CC1)SCC(N2C(=O)C)C(=O)NCc3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A12 compound treatment 0.215 0.0142 0.36 0.213 0.0131 0.62 0.6898 0.9663 1163694 ChemDiv3_014796 CCOC(=O)C(C#N)C1(CCOC(C)(C)C1)c2ccccc2OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A13 compound treatment 0.202 0.00116 0.03 0.198 -0.00194 -0.09 -0.044 -0.4584 3040561 ChemDiv3_014797 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A14 compound treatment 0.23 0.0292 0.74 0.231 0.0311 1.47 1.5596 0.9492 1604258 ChemDiv3_014798 Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A15 compound treatment 0.206 0.00516 0.13 0.211 0.0111 0.52 0.462 0.8571 1918523 ChemDiv3_014799 Cc1nc2cc(CCO)ccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A16 compound treatment 0.206 0.00516 0.13 0.21 0.0101 0.48 0.4286 0.8688 3040562 ChemDiv3_014800 CN/1CCCCC\C1=N\c2cccc(F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A17 compound treatment 0.208 0.00716 0.18 0.209 0.00906 0.43 0.4309 0.9265 1448263 ChemDiv3_014801 CC(=C)C1Cc2nc(N)nc(C)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A18 compound treatment 0.207 0.00616 0.16 0.21 0.0101 0.48 0.4465 0.8919 3120490 ChemDiv3_014802 COc1ccc(CNc2cc(C)ccn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A19 compound treatment 0.198 -0.00284 -0.07 0.222 0.0221 1.04 0.6867 0.6568 1082159 ChemDiv3_014803 CCNC(=O)Nc1nc2ccccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A20 compound treatment 0.197 -0.00384 -0.1 0.203 0.00306 0.14 0.0337 0.1933 3040619 ChemDiv3_014804 Cc1ccc2[nH]c(nc2c1)C(O)C(O)c3nc4cc(C)ccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A21 compound treatment 0.206 0.00516 0.13 0.221 0.0211 1.0 0.7963 0.7929 1518446 ChemDiv3_014805 COc1ccc(OCC(O)CN2C(=O)c3ccccc3S2(=O)=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A22 compound treatment 0.201 1.56E-4 0.0 0.202 0.00206 0.1 0.0718 0.7351 1354832 ChemDiv3_014806 COc1cc2C(C)NCC3(CCCC3)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A23 mock treatment 0.209 0.00816 0.21 0.222 0.0221 1.04 0.8834 0.8308 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 A24 mock treatment 0.221 0.0202 0.51 0.251 0.0511 2.41 2.0673 0.8379 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B01 compound treatment 0.221 0.0202 0.51 0.226 0.0261 1.23 1.2316 0.9237 3040620 ChemDiv3_014807 CCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nn4c(C)nnc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B02 compound treatment 0.184 -0.0168 -0.43 0.181 -0.0189 -0.9 -0.9341 -0.9423 3040621 ChemDiv3_014808 CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B03 compound treatment 0.207 0.00616 0.16 0.212 0.0121 0.57 0.5133 0.8683 3040622 ChemDiv3_014809 CCCN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3n(C)c(=O)n(C)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B04 compound treatment 0.21 0.00916 0.23 0.211 0.0111 0.52 0.5335 0.9328 1448023 ChemDiv3_014810 COc1ccc2n(C)c(COc3ccccc3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B05 compound treatment 0.218 0.0172 0.43 0.208 0.00806 0.38 0.5763 0.9979 3120491 ChemDiv3_014811 OC(CN1CCCCC1)Cn2ccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B06 compound treatment 0.199 -0.00184 -0.05 0.198 -0.00194 -0.09 -0.0977 -0.951 3040623 ChemDiv3_014812 O=c1nc(NCc2ccco2)cc[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B07 compound treatment 0.218 0.0172 0.43 0.223 0.0231 1.09 1.0777 0.9184 3120492 ChemDiv3_014813 Cc1ccnc(NC(=O)CCC2COc3ccccc3O2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B08 compound treatment 0.186 -0.0148 -0.38 0.214 0.0141 0.66 0.2048 0.2682 3120493 ChemDiv3_014814 COc1cccc(c1)c2cc(n3ncc(C(=O)NC4CCCC4)c3n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B09 compound treatment 0.212 0.0112 0.28 0.214 0.0141 0.66 0.6696 0.9271 3040624 ChemDiv3_014815 CCc1nnc(s1)N2CCN(CC2)c3ncnc4c5ccccc5oc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B10 compound treatment 0.211 0.0102 0.26 0.205 0.00506 0.24 0.3509 0.9994 3120494 ChemDiv3_014816 CCC1CCCCN1C(=O)c2cc(on2)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B11 compound treatment 0.207 0.00616 0.16 0.202 0.00206 0.1 0.1791 0.9747 3120495 ChemDiv3_014817 Cc1cc(C)nc(n1)N2C(=O)CC(N=C2NCCc3c[nH]c4ccccc34)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B12 compound treatment 0.191 -0.00984 -0.25 0.198 -0.00194 -0.09 -0.2407 -0.9077 3040625 ChemDiv3_014818 CC1(C)CC(=Nc2ccccc2N1)/C=C/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B13 compound treatment 0.262 0.0612 1.55 0.247 0.0471 2.22 2.6666 0.9842 3040626 ChemDiv3_014819 CC1(C)COC(=N1)N(C(=O)NC2CCCCC2)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B14 compound treatment 0.243 0.0422 1.07 0.234 0.0341 1.61 1.8923 0.9799 3120496 ChemDiv3_014820 O=C1CC(=NN1c2nc3ccccc3[nH]2)CSc4nnnn4c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B15 compound treatment 0.199 -0.00184 -0.05 0.194 -0.00594 -0.28 -0.2314 -0.8134 3120497 ChemDiv3_014821 CCOc1cc(CNC2CN3CCC2CC3)ccc1OCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B16 compound treatment 0.205 0.00416 0.11 0.202 0.00206 0.1 0.1433 0.9993 3040627 ChemDiv3_014822 COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B17 compound treatment 0.233 0.0322 0.81 0.229 0.0291 1.37 1.5464 0.9686 3120498 ChemDiv3_014823 CC1SC(=NC1=O)NC(=O)CSc2nc(C)cc(C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B18 compound treatment 0.205 0.00416 0.11 0.199 -9.35E-4 -0.04 0.043 0.3775 3120499 ChemDiv3_014824 COC(=O)C1=NOC2(CC(=O)N(C2=O)c3ccc(Cl)cc3)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B19 compound treatment 0.195 -0.00584 -0.15 0.198 -0.00194 -0.09 -0.1692 -0.9735 3040628 ChemDiv3_014825 Cc1ccc(CNc2ccc3n(cnc3c2)C4CCCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B20 compound treatment 0.248 0.0472 1.19 0.254 0.0541 2.56 2.6503 0.9397 3120500 ChemDiv3_014826 CCOC(=O)Cc1sc(Nc2ccccn2)nc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B21 compound treatment 0.2 -8.44E-4 -0.02 0.197 -0.00294 -0.14 -0.1132 -0.8063 3040629 ChemDiv3_014827 COC(=O)c1ccc(OCCN2C3=NCCN3c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B22 compound treatment 0.207 0.00616 0.16 0.208 0.00806 0.38 0.3796 0.9219 3120501 ChemDiv3_014828 Cn1c(=O)cc(Nc2ccc(F)c(Cl)c2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B23 mock treatment 0.202 0.00116 0.03 0.197 -0.00294 -0.14 -0.0775 -0.5462 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 B24 mock treatment 0.208 0.00716 0.18 0.225 0.0251 1.18 0.9658 0.8057 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C01 compound treatment 0.208 0.00716 0.18 0.22 0.0201 0.95 0.7986 0.8271 3120502 ChemDiv3_014829 CCOC(=O)c1cnc(SCC(=O)NCc2ccco2)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C02 compound treatment 0.184 -0.0168 -0.43 0.179 -0.0209 -0.99 -1.0009 -0.929 1168895 ChemDiv3_014830 Cc1ccccc1NC(=O)Cn2nc(C)c3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C03 compound treatment 0.196 -0.00484 -0.12 0.199 -9.35E-4 -0.04 -0.1179 -0.9052 3120503 ChemDiv3_014831 O=S(=O)(NC1CCCC1)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C04 compound treatment 0.2 -8.44E-4 -0.02 0.191 -0.00894 -0.42 -0.3138 -0.7419 3040630 ChemDiv3_014832 Cc1cc(C)nc(NC(=N)Nc2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C05 compound treatment 0.2 -8.44E-4 -0.02 0.193 -0.00694 -0.33 -0.2469 -0.7515 3120504 ChemDiv3_014833 CCOC(=O)C1=C(CN2CCC(C)CC2)NC(=O)NC1c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C06 compound treatment 0.213 0.0122 0.31 0.215 0.0151 0.71 0.7209 0.9294 3444261 ChemDiv3_014834 CC(C)C(NC(=O)C1(CC2CC3CC(C2)C1)C3)C(=O)Nc4nc5ccccc5s4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C07 compound treatment 0.235 0.0342 0.86 0.235 0.0351 1.66 1.7827 0.9538 3040631 ChemDiv3_014835 Cc1ccccc1Nc2nn3c(=O)c4ccc(cc4nc3s2)C(=O)NCCC5=CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C08 compound treatment 0.199 -0.00184 -0.05 0.203 0.00306 0.14 0.0695 0.4565 1263817 ChemDiv3_014836 Cc1ccc2c(O)c(CN3CCCC3)c(C)nc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C09 compound treatment 0.198 -0.00284 -0.07 0.194 -0.00594 -0.28 -0.2492 -0.8605 3040632 ChemDiv3_014837 CN(C1CCCCC1)C(=O)c2cc(n[nH]2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C10 compound treatment 0.165 -0.0358 -0.91 0.166 -0.0339 -1.6 -1.7752 -0.9635 1272029 ChemDiv3_014838 COc1ccc(cc1)c2nc(NCC3CCCO3)c4ccccc4n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C11 compound treatment 0.194 -0.00684 -0.17 0.194 -0.00594 -0.28 -0.3208 -0.973 3040633 ChemDiv3_014839 CCCC1Nc2ccccc2S(=O)(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C12 compound treatment 0.193 -0.00784 -0.2 0.198 -0.00194 -0.09 -0.2049 -0.9383 1261807 ChemDiv3_014840 COc1ccccc1C2(CC#N)CCOC(C)(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C13 compound treatment 0.193 -0.00784 -0.2 0.192 -0.00794 -0.38 -0.4055 -0.9556 3120505 ChemDiv3_014841 O=S(=O)(N1CCCC1)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C14 compound treatment 0.191 -0.00984 -0.25 0.189 -0.0109 -0.52 -0.5415 -0.9438 1626639 ChemDiv3_014842 COc1ccc2[nH]c3C(CC(=O)O)NCCc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C15 compound treatment 0.192 -0.00884 -0.22 0.192 -0.00794 -0.38 -0.4234 -0.9694 1136077 ChemDiv3_014843 COc1ccc2[nH]cc(CCN3C(=O)c4ccccc4C3=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C16 compound treatment 0.189 -0.0118 -0.3 0.188 -0.0119 -0.56 -0.6107 -0.9561 3120506 ChemDiv3_014844 NC(=O)c1c2NCCc2cnc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C17 compound treatment 0.193 -0.00784 -0.2 0.194 -0.00594 -0.28 -0.3386 -0.9856 1388285 ChemDiv3_014845 CC(CC(=O)NCc1ccccc1)C2CCCO2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C18 compound treatment 0.194 -0.00684 -0.17 0.192 -0.00794 -0.38 -0.3876 -0.9383 3120507 ChemDiv3_014846 Cc1ccc(cc1)S(=O)(=O)N2CCn3c2nc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C19 compound treatment 0.193 -0.00784 -0.2 0.191 -0.00894 -0.42 -0.4389 -0.9406 1718335 ChemDiv3_014847 OC1(CN2CCC1CC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C20 compound treatment 0.24 0.0392 0.99 0.23 0.0301 1.42 1.705 0.9844 3120508 ChemDiv3_014848 Cc1cccc(c1)C(=O)Nc2nc3cc4sc(NC(=O)c5cccc(C)c5)nc4cc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C21 compound treatment 0.191 -0.00984 -0.25 0.193 -0.00694 -0.33 -0.4078 -0.9908 1426520 ChemDiv3_014849 CN(C)CCSc1nc2ccccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C22 compound treatment 0.21 0.00916 0.23 0.213 0.0131 0.62 0.6004 0.9103 3040634 ChemDiv3_014850 CCC(C)Cn1c(C)c2c(=O)n([nH]c2cc1=O)c3nc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C23 mock treatment 0.191 -0.00984 -0.25 0.187 -0.0129 -0.61 -0.6084 -0.9215 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 C24 mock treatment 0.194 -0.00684 -0.17 0.21 0.0101 0.48 0.2141 0.4229 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D01 compound treatment 0.228 0.0272 0.69 0.212 0.0121 0.57 0.8888 0.9957 3120509 ChemDiv3_014851 CCOc1ccc(cc1)C2N(CC3CCCO3)C(=O)c4oc5ccc(F)cc5c(=O)c24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D02 compound treatment 0.202 0.00116 0.03 0.199 -9.35E-4 -0.04 -0.0106 -0.1999 3040635 ChemDiv3_014852 O=c1[nH]c(nc2CCCCc21)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D03 compound treatment 0.196 -0.00484 -0.12 0.2 6.45E-5 0.0 -0.0844 -0.6893 3120510 ChemDiv3_014853 CN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D04 compound treatment 0.143 -0.0578 -1.46 0.143 -0.0569 -2.69 -2.9373 -0.9589 3120511 ChemDiv3_014854 COc1nccnc1NS(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D05 compound treatment 0.198 -0.00284 -0.07 0.2 6.45E-5 0.0 -0.0487 -0.6765 3040636 ChemDiv3_014855 OC(Cn1ccc2ccccc12)Cn3cnc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D06 compound treatment 0.201 1.56E-4 0.0 0.192 -0.00794 -0.38 -0.2625 -0.6996 3123741 ChemDiv3_014856 O=C1N(CC2CC(=NO2)c3ccccc3)S(=O)(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D07 compound treatment 0.219 0.0182 0.46 0.215 0.0151 0.71 0.8282 0.9774 3040637 ChemDiv3_014857 COc1cccc(c1)n2nnnc2S(=O)(=O)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D08 compound treatment 0.203 0.00216 0.05 0.197 -0.00294 -0.14 -0.0596 -0.3996 3123742 ChemDiv3_014858 Fc1cccc(Cl)c1C2=NOC(C2)C(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D09 compound treatment 0.194 -0.00684 -0.17 0.19 -0.00994 -0.47 -0.4545 -0.908 3040638 ChemDiv3_014859 CCn1c(COc2ccccc2C(=O)N)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D10 compound treatment 0.195 -0.00584 -0.15 0.193 -0.00694 -0.33 -0.3363 -0.9352 3123743 ChemDiv3_014860 Cc1ccc(cc1)c2cc(no2)C(=O)NC(C)(C)CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D11 compound treatment 0.244 0.0432 1.09 0.244 0.0441 2.08 2.2445 0.9545 3123744 ChemDiv3_014861 Cc1nc(Nc2nc3ccccc3o2)ncc1C(=O)Nc4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D12 compound treatment 0.379 0.178 4.5 0.326 0.126 5.96 7.399 0.9905 3040639 ChemDiv3_014862 CN(C)c1ccc(/C=C/C2=Nc3ccccc3SC(C)(C)C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D13 compound treatment 0.223 0.0222 0.56 0.228 0.0281 1.33 1.3342 0.9265 3123745 ChemDiv3_014863 CCc1ccc(NC(=O)C2CC(=O)n3c(N2)nc4ccccc34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D14 compound treatment 0.193 -0.00784 -0.2 0.19 -0.00994 -0.47 -0.4723 -0.9265 1038239 ChemDiv3_014864 Cc1nc2ccc(cc2s1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D15 compound treatment 0.195 -0.00584 -0.15 0.197 -0.00294 -0.14 -0.2026 -0.9995 3040640 ChemDiv3_014865 CSc1ccc(CNC2CN3CCC2CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D16 compound treatment 0.195 -0.00584 -0.15 0.197 -0.00294 -0.14 -0.2026 -0.9995 3123746 ChemDiv3_014866 COc1cc(NC(=O)C2CC(=O)NC3=C2C(=O)CCC3)cc(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D17 compound treatment 0.2 -8.44E-4 -0.02 0.204 0.00406 0.19 0.1208 0.6248 3040641 ChemDiv3_014867 CCN(CC)CCn1nc(C)nc1c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D18 compound treatment 0.194 -0.00684 -0.17 0.201 0.00106 0.05 -0.0868 -0.4815 1674400 ChemDiv3_014868 CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D19 compound treatment 0.197 -0.00384 -0.1 0.195 -0.00494 -0.23 -0.2337 -0.9246 3123747 ChemDiv3_014869 COc1cccc(CNc2ccc3n(cnc3c2)C4CCCCC4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D20 compound treatment 0.206 0.00516 0.13 0.201 0.00106 0.05 0.1278 0.9143 3040642 ChemDiv3_014870 COc1ccc2c3CCNC(C)(C(=O)O)c3[nH]c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D21 compound treatment 0.19 -0.0108 -0.27 0.185 -0.0149 -0.71 -0.6931 -0.9151 3123748 ChemDiv3_014871 Cc1cc(ccc1NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c3nc4ncccc4o3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D22 compound treatment 0.15 -0.0508 -1.29 0.149 -0.0509 -2.41 -2.6116 -0.9568 3123749 ChemDiv3_014872 COc1ccccc1Nc2c3CCCCc3nc4ccc(NC(=O)COc5cccc(C)c5)cc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D23 mock treatment 0.196 -0.00484 -0.12 0.188 -0.0119 -0.56 -0.4856 -0.841 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 D24 mock treatment 0.201 1.56E-4 0.0 0.202 0.00206 0.1 0.0718 0.7351 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E01 compound treatment 0.235 0.0342 0.86 0.214 0.0141 0.66 1.0808 0.9917 3040643 ChemDiv3_014873 CCOC(=O)c1cnc(SCC(=O)N(C)c2ccccc2)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E02 compound treatment 0.207 0.00616 0.16 0.209 0.00906 0.43 0.4131 0.906 1586676 ChemDiv3_014874 CN(C)CCOC(=O)C1(CCCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E03 compound treatment 0.223 0.0222 0.56 0.247 0.0471 2.22 1.9693 0.8584 3123750 ChemDiv3_014875 CN(C1CCCCC1)S(=O)(=O)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E04 compound treatment 0.203 0.00216 0.05 0.197 -0.00294 -0.14 -0.0596 -0.3996 1574583 ChemDiv3_014876 CCc1ccc(cc1)S(=O)(=O)N2CC(=O)Nc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E05 compound treatment 0.221 0.0202 0.51 0.218 0.0181 0.85 0.9642 0.9696 3040644 ChemDiv3_014877 CCc1ccc(cc1)N2COc3ccc4cc(C(=O)OC)c(=O)oc4c3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E06 compound treatment 0.19 -0.0108 -0.27 0.187 -0.0129 -0.61 -0.6263 -0.9345 3123751 ChemDiv3_014878 COc1cc2CC(C)(C)N=C(C)c2cc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E07 compound treatment 0.287 0.0862 2.18 0.261 0.0611 2.89 3.5815 0.9904 3123752 ChemDiv3_014879 Cc1ccccc1Nc2nn3c(=O)c4ccc(cc4nc3s2)C(=O)NCc5ccccc5Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E08 compound treatment 0.204 0.00316 0.08 0.2 6.45E-5 0.0 0.0586 0.7336 3040645 ChemDiv3_014880 COc1ccc2n3CCN(C)/C(=N\C)/c3c(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E09 compound treatment 0.208 0.00716 0.18 0.197 -0.00294 -0.14 0.0298 0.1307 3040646 ChemDiv3_014881 CC(C)CN(CC(C)C)C(=O)c1cc(n[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E10 compound treatment 0.227 0.0262 0.66 0.216 0.0161 0.76 1.0046 0.9976 1286750 ChemDiv3_014882 Cc1ccc2n(CC(O)CN3C(=O)CNC3=O)c(c(c4ccccc4)c2c1)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E11 compound treatment 0.17 -0.0308 -0.78 0.192 -0.00794 -0.38 -0.8167 -0.9437 3040647 ChemDiv3_014883 Brc1cccc(c1)C2Nc3ccccc3S(=O)(=O)N2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E12 compound treatment 0.206 0.00516 0.13 0.198 -0.00194 -0.09 0.0275 0.1726 1123038 ChemDiv3_014884 COc1ccc2n3CCNC4CCCc(c43)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E13 compound treatment 0.275 0.0742 1.87 0.268 0.0681 3.22 3.601 0.967 3041041 ChemDiv3_014885 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)NCC4CCC(CC4)C(=O)Nc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E14 compound treatment 0.195 -0.00584 -0.15 0.195 -0.00494 -0.23 -0.2695 -0.9757 1875958 ChemDiv3_014886 CCc1[nH]c(=O)c(C#N)c2CCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E15 compound treatment 0.203 0.00216 0.05 0.2 6.45E-5 0.0 0.0407 0.7455 3041042 ChemDiv3_014887 Cc1ccc2nc(oc2c1)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E16 compound treatment 0.202 0.00116 0.03 0.204 0.00406 0.19 0.1565 0.8054 3041043 ChemDiv3_014888 C1CC(CCN1)c2cc([nH]n2)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E17 compound treatment 0.195 -0.00584 -0.15 0.199 -9.35E-4 -0.04 -0.1357 -0.8802 1439469 ChemDiv3_014889 Cn1c(CNc2ccccc2)cc(=O)n(C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E18 compound treatment 0.192 -0.00884 -0.22 0.194 -0.00594 -0.28 -0.3565 -0.9937 3041044 ChemDiv3_014890 Cn1nc(c2ccc(cc2)C(=O)N)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E19 compound treatment 0.203 0.00216 0.05 0.206 0.00606 0.29 0.2413 0.8268 3041045 ChemDiv3_014891 Clc1ccc(NC(=O)NCCCn2ccnc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E20 compound treatment 0.193 -0.00784 -0.2 0.198 -0.00194 -0.09 -0.2049 -0.9383 3041046 ChemDiv3_014892 Cn1nc(C(=O)N2CCCC2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E21 compound treatment 0.194 -0.00684 -0.17 0.195 -0.00494 -0.23 -0.2873 -0.9892 1576461 ChemDiv3_014893 Cc1cc(C)n(CC(O)CN2c3ccccc3Sc4ccccc24)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E22 compound treatment 0.257 0.0562 1.42 0.272 0.0721 3.41 3.4129 0.9247 3123753 ChemDiv3_014894 COc1ccc(CCn2c(C)c3c(=O)n([nH]c3cc2=O)c4nc5ccccc5s4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E23 mock treatment 0.198 -0.00284 -0.07 0.194 -0.00594 -0.28 -0.2492 -0.8605 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 E24 mock treatment 0.198 -0.00284 -0.07 0.207 0.00706 0.33 0.1853 0.5424 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F01 compound treatment 0.222 0.0212 0.53 0.218 0.0181 0.85 0.9821 0.9746 3041047 ChemDiv3_014895 COc1ccc(cc1)N(C(=O)c2ccncc2)S(=O)(=O)c3ccc(OC)c(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F02 compound treatment 0.243 0.0422 1.07 0.232 0.0321 1.52 1.8255 0.9851 3123754 ChemDiv3_014896 CC1CC(=O)c2cnc(Nc3ccccc3)nc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F03 compound treatment 0.212 0.0112 0.28 0.205 0.00506 0.24 0.3687 0.9967 3041048 ChemDiv3_014897 CCC(=O)N(CCC1(CCOC(C)(C)C1)c2ccccc2)Cc3ccccc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F04 compound treatment 0.205 0.00416 0.11 0.202 0.00206 0.1 0.1433 0.9993 1039621 ChemDiv3_014898 COc1ccc(CNc2ccccn2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F05 compound treatment 0.211 0.0102 0.26 0.202 0.00206 0.1 0.2506 0.9122 1464156 ChemDiv3_014899 CCN(CC)CC(O)Cn1ccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F06 compound treatment 0.18 -0.0208 -0.53 0.193 -0.00694 -0.33 -0.6045 -0.9739 3041049 ChemDiv3_014900 C(Sc1nc2ccccc2[nH]1)c3cc(no3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F07 compound treatment 0.209 0.00816 0.21 0.206 0.00606 0.29 0.3485 0.9869 3123755 ChemDiv3_014901 CCc1ccccc1NC(=O)CSc2nc3cccnc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F08 compound treatment 0.187 -0.0138 -0.35 0.191 -0.00894 -0.42 -0.5462 -0.9956 3123756 ChemDiv3_014902 Oc1cccc(NC(=O)C2CC(=NO2)c3cccc(Br)c3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F09 compound treatment 0.267 0.0662 1.67 0.265 0.0651 3.08 3.3576 0.959 3041050 ChemDiv3_014903 COc1ccc(Cc2nc(c(NCc3ccccc3)o2)S(=O)(=O)c4ccc(C)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F10 compound treatment 0.204 0.00316 0.08 0.206 0.00606 0.29 0.2591 0.8708 3123757 ChemDiv3_014904 COc1ccc(cc1OC)C2CC(n3ncc(C(=O)NCC4CCCO4)c3N2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F11 compound treatment 0.196 -0.00484 -0.12 0.188 -0.0119 -0.56 -0.4856 -0.841 3041051 ChemDiv3_014905 O=C(Nc1ccccc1)C2CC(=O)N=C(N2)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F12 compound treatment 0.275 0.0742 1.87 0.255 0.0551 2.6 3.1664 0.987 3123758 ChemDiv3_014906 COc1ccc(cc1)C2CC(=O)c3cnc(Nc4ccccc4OC)nc3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F13 compound treatment 0.211 0.0102 0.26 0.202 0.00206 0.1 0.2506 0.9122 3041107 ChemDiv3_014907 CC1=CC(C)(C)N(C(=O)c2ccc(F)cc2)c3cc4OCOc4cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F14 compound treatment 0.193 -0.00784 -0.2 0.196 -0.00394 -0.19 -0.2718 -0.9995 3041108 ChemDiv3_014908 Cc1ccc2[nH]c(NCc3ccccc3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F15 compound treatment 0.204 0.00316 0.08 0.203 0.00306 0.14 0.1589 0.9605 3041109 ChemDiv3_014909 Fc1ccc(CNCc2ccccn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F16 compound treatment 0.202 0.00116 0.03 0.2 6.45E-5 0.0 0.0228 0.7767 3041110 ChemDiv3_014910 Fc1ccc(CNC(=O)C2CC(=O)NC3=C2C(=O)CCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F17 compound treatment 0.208 0.00716 0.18 0.213 0.0131 0.62 0.5646 0.8774 3041111 ChemDiv3_014911 C(Nc1ccc2n(cnc2c1)c3ccccc3)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F18 compound treatment 0.167 -0.0338 -0.86 0.168 -0.0319 -1.51 -1.6726 -0.9638 3041112 ChemDiv3_014912 Cc1[nH]c2ccccc2c1C3(O)C(=O)N(CCc4ccccc4)c5ccc(Br)cc53 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F19 compound treatment 0.137 -0.0638 -1.61 0.136 -0.0639 -3.02 -3.2786 -0.9568 3041113 ChemDiv3_014913 CCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F20 compound treatment 0.205 0.00416 0.11 0.203 0.00306 0.14 0.1767 0.9876 3041114 ChemDiv3_014914 NC(=O)CS(=O)(=O)c1nc2ccccc2n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F21 compound treatment 0.21 0.00916 0.23 0.219 0.0191 0.9 0.801 0.8608 3123759 ChemDiv3_014915 CCOC(=O)c1ccc(OCc2nc(no2)c3ccc(OC)c(OC)c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F22 compound treatment 0.201 1.56E-4 0.0 0.199 -9.35E-4 -0.04 -0.0285 -0.6414 3123760 ChemDiv3_014916 CN1CCC=C(Cc2n[nH]c(=O)c3ccccc23)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F23 mock treatment 0.201 1.56E-4 0.0 0.194 -0.00594 -0.28 -0.1956 -0.6971 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 F24 mock treatment 0.206 0.00516 0.13 0.203 0.00306 0.14 0.1946 0.9986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G01 compound treatment 0.172 -0.0288 -0.73 0.165 -0.0349 -1.65 -1.6835 -0.9325 3041115 ChemDiv3_014917 CCOC(=O)c1cnc(SCC(=O)Nc2ccc(C)cc2Cl)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G02 compound treatment 0.206 0.00516 0.13 0.2 6.45E-5 0.0 0.0943 0.7235 1620450 ChemDiv3_014918 Cc1nc2ccccc2c(O)c1CN3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G03 compound treatment 0.193 -0.00784 -0.2 0.192 -0.00794 -0.38 -0.4055 -0.9556 3123761 ChemDiv3_014919 O=S(=O)(NCC1CCCO1)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G04 compound treatment 0.212 0.0112 0.28 0.201 0.00106 0.05 0.235 0.8203 1718007 ChemDiv3_014920 O=C(CCN1CCC(C1)c2ccccc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G05 compound treatment 0.166 -0.0348 -0.88 0.167 -0.0329 -1.56 -1.7239 -0.9636 3123875 ChemDiv3_014921 O=c1oc2c3CN(COc3ccc2c4CCCc41)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G06 compound treatment 0.274 0.0732 1.85 0.245 0.0451 2.13 2.8142 0.9975 3041116 ChemDiv3_014922 CC1(C)Cc2ccccc2/C(=C/C(=O)Nc3ccccc3)/N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G07 compound treatment 0.196 -0.00484 -0.12 0.188 -0.0119 -0.56 -0.4856 -0.841 3123876 ChemDiv3_014923 Clc1ccc(cc1)c2cc([nH]n2)C(=O)NC3CCCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G08 compound treatment 0.214 0.0132 0.33 0.211 0.0111 0.52 0.6051 0.9761 1412621 ChemDiv3_014924 Fc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G09 compound treatment 0.201 1.56E-4 0.0 0.199 -9.35E-4 -0.04 -0.0285 -0.6414 3041117 ChemDiv3_014925 CCCCN(C)C(=O)c1cc(n[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G10 compound treatment 0.195 -0.00584 -0.15 0.193 -0.00694 -0.33 -0.3363 -0.9352 3041118 ChemDiv3_014926 CC(=O)Nc1ccc(cc1)c2c[nH]cn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G11 compound treatment 0.186 -0.0148 -0.38 0.185 -0.0149 -0.71 -0.7646 -0.9563 3123877 ChemDiv3_014927 Clc1ccc(COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G12 compound treatment 0.203 0.00216 0.05 0.199 -9.35E-4 -0.04 0.0073 0.1037 3041119 ChemDiv3_014928 CCc1c(C)[nH]c2c(C#N)cnn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G13 compound treatment 0.195 -0.00584 -0.15 0.187 -0.0129 -0.61 -0.5369 -0.8534 1528570 ChemDiv3_014929 COc1cc(CCN(C)C)c2ccc3cc(OC)c(OC)cc3c2c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G14 compound treatment 0.207 0.00616 0.16 0.203 0.00306 0.14 0.2125 0.9994 3041120 ChemDiv3_014930 CC(C)(C)NCc1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G15 compound treatment 0.196 -0.00484 -0.12 0.198 -0.00194 -0.09 -0.1513 -0.9897 1218570 ChemDiv3_014931 COc1ccc(cc1)C2CNC(=O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G16 compound treatment 0.203 0.00216 0.05 0.198 -0.00194 -0.09 -0.0261 -0.2455 3123878 ChemDiv3_014932 CC1(C)CC(=O)c2cnc(NCCc3ccccc3)nc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G17 compound treatment 0.191 -0.00984 -0.25 0.196 -0.00394 -0.19 -0.3075 -0.9897 3041121 ChemDiv3_014933 O=C(NCCc1nc2ccccc2[nH]1)/C=C/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G18 compound treatment 0.237 0.0362 0.91 0.241 0.0411 1.94 2.0191 0.941 3123879 ChemDiv3_014934 Cc1cc(C)c(C#N)c(SCCC(=O)Nc2nc(ns2)c3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G19 compound treatment 0.182 -0.0188 -0.48 0.178 -0.0219 -1.04 -1.0701 -0.9377 1238404 ChemDiv3_014935 CC(=O)Nc1c(nc2cc(C)ccn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G20 compound treatment 0.189 -0.0118 -0.3 0.189 -0.0109 -0.52 -0.5773 -0.9663 3123880 ChemDiv3_014936 Cn1nc(C(=O)NC2CCCCC2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G21 compound treatment 0.191 -0.00984 -0.25 0.194 -0.00594 -0.28 -0.3744 -0.9982 1458918 ChemDiv3_014937 CC(O)Cn1c(=N)n(C)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G22 compound treatment 0.205 0.00416 0.11 0.201 0.00106 0.05 0.1099 0.9432 3123881 ChemDiv3_014938 OC(=O)C1CCCN(C1)c2c(c3ccccc3)c4cc(Cl)ccc4[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G23 mock treatment 0.191 -0.00984 -0.25 0.19 -0.00994 -0.47 -0.5081 -0.9559 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 G24 mock treatment 0.206 0.00516 0.13 0.179 -0.0209 -0.99 -0.6076 -0.6087 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H01 compound treatment 0.208 0.00716 0.18 0.208 0.00806 0.38 0.3975 0.942 3041122 ChemDiv3_014939 CCOC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H02 compound treatment 0.199 -0.00184 -0.05 0.198 -0.00194 -0.09 -0.0977 -0.951 3123882 ChemDiv3_014940 CC1CC(=O)c2cnc(nc2C1)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H03 compound treatment 0.198 -0.00284 -0.07 0.191 -0.00894 -0.42 -0.3495 -0.8157 3041123 ChemDiv3_014941 Oc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H04 compound treatment 0.202 0.00116 0.03 0.2 6.45E-5 0.0 0.0228 0.7767 3123883 ChemDiv3_014942 CC1(C)CN=C(NCc2cccnc2)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H05 compound treatment 0.199 -0.00184 -0.05 0.207 0.00706 0.33 0.2032 0.6026 3123884 ChemDiv3_014943 COc1ccc(cc1)C2=NNC(=O)c3ccccc3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H06 compound treatment 0.191 -0.00984 -0.25 0.193 -0.00694 -0.33 -0.4078 -0.9908 3041124 ChemDiv3_014944 Cc1cn(CCC(=O)O)c(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H07 compound treatment 0.196 -0.00484 -0.12 0.195 -0.00494 -0.23 -0.2516 -0.9547 3123885 ChemDiv3_014945 CS(=O)(=O)N1CC(=O)Nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H08 compound treatment 0.219 0.0182 0.46 0.211 0.0111 0.52 0.6944 0.9979 3041125 ChemDiv3_014946 COC(=O)c1ccccc1NC(=O)C2CC(=NO2)c3cccc(Br)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H09 compound treatment 0.246 0.0452 1.14 0.248 0.0481 2.27 2.414 0.9493 3123886 ChemDiv3_014947 O=S(=O)(c1nc(oc1NCc2ccccc2)c3cccs3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H10 compound treatment 0.198 -0.00284 -0.07 0.193 -0.00694 -0.33 -0.2827 -0.8422 3123887 ChemDiv3_014948 O=C(Nc1ccc(cc1)N2C(=O)c3cccnc3C2=O)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H11 compound treatment 0.192 -0.00884 -0.22 0.19 -0.00994 -0.47 -0.4902 -0.9424 3041126 ChemDiv3_014949 CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CN4CCN(CC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H12 compound treatment 0.194 -0.00684 -0.17 0.197 -0.00294 -0.14 -0.2205 -0.994 3123888 ChemDiv3_014950 O=C1CC(CC2=C1C=Nc3ccccc3N2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H13 compound treatment 0.199 -0.00184 -0.05 0.196 -0.00394 -0.19 -0.1645 -0.8578 3123889 ChemDiv3_014951 CCCN1C(=O)C(O)(CC(=O)c2ccc(OC)cc2OC)c3cc(Br)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H14 compound treatment 0.191 -0.00984 -0.25 0.185 -0.0149 -0.71 -0.6752 -0.902 3041127 ChemDiv3_014952 COc1ccc2[nH]c(NCc3ccccc3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H15 compound treatment 0.204 0.00316 0.08 0.201 0.00106 0.05 0.092 0.9753 3123890 ChemDiv3_014953 Cc1cc(C)cc(c1)N2C(=O)CC(C2=O)n3ccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H16 compound treatment 0.193 -0.00784 -0.2 0.199 -9.35E-4 -0.04 -0.1715 -0.8441 3041128 ChemDiv3_014954 CCN(CC)C(=O)c1csc(Nc2ccc(OC)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H17 compound treatment 0.206 0.00516 0.13 0.198 -0.00194 -0.09 0.0275 0.1726 3123891 ChemDiv3_014955 Cn1c(CN2CCOCC2)nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H18 compound treatment 0.19 -0.0108 -0.27 0.191 -0.00894 -0.42 -0.4925 -0.9781 3041129 ChemDiv3_014956 OC(=O)c1cc(NCc2ccccc2)ccc1N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H19 compound treatment 0.169 -0.0318 -0.81 0.159 -0.0409 -1.94 -1.9377 -0.9245 3123892 ChemDiv3_014957 COc1ccc(cc1)n2cnc3cc(NC(=O)c4cccs4)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H20 compound treatment 0.216 0.0152 0.38 0.213 0.0131 0.62 0.7077 0.9736 3041130 ChemDiv3_014958 Cc1cc(c2noc(n2)c3ccccc3C)c4ccccc4n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H21 compound treatment 0.2 -8.44E-4 -0.02 0.195 -0.00494 -0.23 -0.1801 -0.7686 3123893 ChemDiv3_014959 OC1=CONN1c2cccc3ncccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H22 compound treatment 0.205 0.00416 0.11 0.206 0.00606 0.29 0.277 0.9073 3123894 ChemDiv3_014960 COc1ccc(CNC(=O)c2cn(C)c(=O)c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H23 mock treatment 0.196 -0.00484 -0.12 0.197 -0.00294 -0.14 -0.1847 -0.9981 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 H24 mock treatment 0.192 -0.00884 -0.22 0.204 0.00406 0.19 -0.0222 -0.0754 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I01 compound treatment 0.226 0.0252 0.64 0.207 0.00706 0.33 0.6859 0.9548 3041131 ChemDiv3_014961 Cc1ccc2n(C)c3c(=O)n(c4ccccc4)c(=O)n(CC(=O)c5ccccc5)c3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I02 compound treatment 0.2 -8.44E-4 -0.02 0.203 0.00306 0.14 0.0874 0.5966 3123895 ChemDiv3_014962 Cc1cc(C)nc(NC(=N)NCc2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I03 compound treatment 0.218 0.0172 0.43 0.225 0.0251 1.18 1.1446 0.9071 3123896 ChemDiv3_014963 CC(C)N(Cc1ccccc1)S(=O)(=O)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I04 compound treatment 0.197 -0.00384 -0.1 0.191 -0.00894 -0.42 -0.3674 -0.8476 3041132 ChemDiv3_014964 CC1(CNC(=O)C1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I05 compound treatment 0.213 0.0122 0.31 0.218 0.0181 0.85 0.8212 0.9048 3123897 ChemDiv3_014965 CCOC(=O)C1=C(CN2CC(C)CC(C)C2)NC(=O)NC1c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I06 compound treatment 0.205 0.00416 0.11 0.204 0.00406 0.19 0.2102 0.9597 3041133 ChemDiv3_014966 CC1CCN(CC1)C(=N)Nc2nc(C)cc(C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I07 compound treatment 0.233 0.0322 0.81 0.22 0.0201 0.95 1.2456 0.9971 3123898 ChemDiv3_014967 Cc1ccsc1CCNC(=O)c2cc(n[nH]2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I08 compound treatment 0.198 -0.00284 -0.07 0.204 0.00406 0.19 0.085 0.4144 1144393 ChemDiv3_014968 Fc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I09 compound treatment 0.211 0.0102 0.26 0.198 -0.00194 -0.09 0.1169 0.4287 3123899 ChemDiv3_014969 O=C(NCc1ccccc1)c2cc(n[nH]2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I10 compound treatment 0.234 0.0332 0.84 0.238 0.0381 1.8 1.8651 0.9396 3123900 ChemDiv3_014970 COc1ccc(cc1)c2n[nH]c3C(=O)N(C(c23)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I11 compound treatment 0.194 -0.00684 -0.17 0.196 -0.00394 -0.19 -0.2539 -0.9993 3041134 ChemDiv3_014971 Cc1ccccc1COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I12 compound treatment 0.204 0.00316 0.08 0.207 0.00706 0.33 0.2926 0.8521 3123901 ChemDiv3_014972 CN(C1CCCCC1)C(=N)Nc2nc(C)cc(C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I13 compound treatment 0.286 0.0852 2.15 0.276 0.0761 3.6 4.065 0.9699 1922882 ChemDiv3_014973 Cc1ccc(O)c(c1)C2=Nc3ccccc3C2(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I14 compound treatment 0.207 0.00616 0.16 0.21 0.0101 0.48 0.4465 0.8919 3041136 ChemDiv3_014974 COc1ccc(NCc2nc(no2)c3ccccc3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I15 compound treatment 0.189 -0.0118 -0.3 0.198 -0.00194 -0.09 -0.2764 -0.8829 1555304 ChemDiv3_014975 CNC(=O)Nc1cc(no1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I16 compound treatment 0.199 -0.00184 -0.05 0.207 0.00706 0.33 0.2032 0.6026 3041137 ChemDiv3_014976 COc1ccc2c(C)nc(O)cc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I17 compound treatment 0.207 0.00616 0.16 0.208 0.00806 0.38 0.3796 0.9219 1919870 ChemDiv3_014977 CNC(=O)NC1CCCCc2sccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I18 compound treatment 0.205 0.00416 0.11 0.196 -0.00394 -0.19 -0.0572 -0.2679 3124156 ChemDiv3_014978 Cn1cc(C2CC(=O)N(C2=O)c3ccc(O)cc3)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I19 compound treatment 0.195 -0.00584 -0.15 0.195 -0.00494 -0.23 -0.2695 -0.9757 1511504 ChemDiv3_014979 O=C1CCCc2nc(sc12)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I20 compound treatment 0.196 -0.00484 -0.12 0.199 -9.35E-4 -0.04 -0.1179 -0.9052 3040062 ChemDiv3_014980 COc1cccc(c1)C2N(CCCN(C)C)C(=O)c3oc4ccc(C)cc4c(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I21 compound treatment 0.196 -0.00484 -0.12 0.186 -0.0139 -0.66 -0.5524 -0.8244 1483465 ChemDiv3_014981 CCc1ccc(cc1)C(=O)Cn2c(NCCO)nc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I22 compound treatment 0.23 0.0292 0.74 0.245 0.0451 2.13 2.0276 0.8995 3040063 ChemDiv3_014982 Cc1cc(C)n(n1)c2nc(nc3CC(C)(C)OCc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I23 mock treatment 0.194 -0.00684 -0.17 0.19 -0.00994 -0.47 -0.4545 -0.908 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 I24 mock treatment 0.209 0.00816 0.21 0.198 -0.00194 -0.09 0.0811 0.3596 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J01 compound treatment 0.239 0.0382 0.96 0.232 0.0321 1.52 1.754 0.9762 3040065 ChemDiv3_014983 CC(C)COC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J02 compound treatment 0.196 -0.00484 -0.12 0.202 0.00206 0.1 -0.0176 -0.1123 3040067 ChemDiv3_014984 CC1CC(=O)c2c(C)nc(NCc3ccco3)nc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J03 compound treatment 0.223 0.0222 0.56 0.205 0.00506 0.24 0.5654 0.9281 3040068 ChemDiv3_014985 CC1CCN(CC1)S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J04 compound treatment 0.194 -0.00684 -0.17 0.193 -0.00694 -0.33 -0.3542 -0.9554 3040069 ChemDiv3_014986 COc1oc(nc1C(F)(F)F)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J05 compound treatment 0.198 -0.00284 -0.07 0.194 -0.00594 -0.28 -0.2492 -0.8605 3124016 ChemDiv3_014987 Cc1cc(C)cc(CC2CC(=O)N(CC(=O)O)C2=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J06 compound treatment 0.195 -0.00584 -0.15 0.199 -9.35E-4 -0.04 -0.1357 -0.8802 3040071 ChemDiv3_014988 C[C@H]1C(O[C@@H]2C(OC(=O)C)C(=O)OC12)n3ccc(=O)[nH]c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J07 compound treatment 0.212 0.0112 0.28 0.221 0.0211 1.0 0.9036 0.873 3124017 ChemDiv3_014989 Cc1cccc(c1)C(=O)c2c([nH]c(=O)c3ccccc23)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J08 compound treatment 0.25 0.0492 1.24 0.21 0.0101 0.48 1.2152 0.9132 3124018 ChemDiv3_014990 CSc1ccccc1NC(=O)C2CC(=NO2)c3cccc(Br)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J09 compound treatment 0.184 -0.0168 -0.43 0.188 -0.0119 -0.56 -0.7001 -0.9904 3040073 ChemDiv3_014991 Cc1nc2ccccc2n1C/C=C/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J10 compound treatment 0.174 -0.0268 -0.68 0.182 -0.0179 -0.85 -1.0794 -0.9939 3124019 ChemDiv3_014992 COc1cccc2C(CC(=O)c3ccc(F)cc3)C4=C(CC(C)(C)CC4=O)Oc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J11 compound treatment 0.194 -0.00684 -0.17 0.198 -0.00194 -0.09 -0.187 -0.9556 3040075 ChemDiv3_014993 CSc1ccccc1NC2=NS(=O)(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J12 compound treatment 0.199 -0.00184 -0.05 0.197 -0.00294 -0.14 -0.1311 -0.8955 3124020 ChemDiv3_014994 CCN1CCN(CC1)c2ncc3C(=O)CC(Cc3n2)c4cc(OC)c(OC)c(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J13 compound treatment 0.191 -0.00984 -0.25 0.191 -0.00894 -0.42 -0.4747 -0.9682 3040077 ChemDiv3_014995 Cn1c(CN2CCOCC2)nnc1SCc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J14 compound treatment 0.197 -0.00384 -0.1 0.204 0.00406 0.19 0.0671 0.3119 3124021 ChemDiv3_014996 FC(F)(F)c1nc2[nH]c(cc(=O)n2n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J15 compound treatment 0.198 -0.00284 -0.07 0.193 -0.00694 -0.33 -0.2827 -0.8422 3040079 ChemDiv3_014997 Fc1ccccc1N2C(=O)Cn3c2nc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J16 compound treatment 0.177 -0.0238 -0.6 0.181 -0.0189 -0.9 -1.0592 -0.9815 3124022 ChemDiv3_014998 Cn1c(cn2cc(nc12)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J17 compound treatment 0.202 0.00116 0.03 0.198 -0.00194 -0.09 -0.044 -0.4584 3040081 ChemDiv3_014999 CCn1c(NCc2ccccn2)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J18 compound treatment 0.223 0.0222 0.56 0.22 0.0201 0.95 1.0668 0.9684 3124023 ChemDiv3_015000 COc1cc2CCN(C(c3ccccc3)c2cc1OC)C(=O)CSc4nc5ccccc5o4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J19 compound treatment 0.189 -0.0118 -0.3 0.191 -0.00894 -0.42 -0.5104 -0.9858 3040082 ChemDiv3_015001 COc1ccccc1OCCn2c(N)nc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J20 compound treatment 0.198 -0.00284 -0.07 0.201 0.00106 0.05 -0.0153 -0.1738 3124024 ChemDiv3_015002 COC(=O)c1ccc(cc1)c2nc(no2)c3cc(C)nc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J21 compound treatment 0.203 0.00216 0.05 0.207 0.00706 0.33 0.2747 0.8118 1874332 ChemDiv3_015003 O=C(Nc1cnc2ccccn2c1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J22 compound treatment 0.197 -0.00384 -0.1 0.187 -0.0129 -0.61 -0.5011 -0.8093 3124025 ChemDiv3_015004 CN(C(=O)c1cn(C)c(=O)c2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J23 mock treatment 0.195 -0.00584 -0.15 0.194 -0.00594 -0.28 -0.3029 -0.9551 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 J24 mock treatment 0.195 -0.00584 -0.15 0.199 -9.35E-4 -0.04 -0.1357 -0.8802 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K01 compound treatment 0.151 -0.0498 -1.26 0.216 0.0161 0.76 -0.3541 -0.2407 3124026 ChemDiv3_015005 Fc1ccccc1N/C=C/2\C(=O)c3ccccc3N(Cc4ccc(Cl)cc4)S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K02 compound treatment 0.201 1.56E-4 0.0 0.208 0.00806 0.38 0.2724 0.7144 1232514 ChemDiv3_015006 CC(C)CC(=O)CC1(O)C(=O)Nc2ccccc21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K03 compound treatment 0.205 0.00416 0.11 0.2 6.45E-5 0.0 0.0765 0.7273 3124027 ChemDiv3_015007 CSc1cccc(NS(=O)(=O)c2ccc(cc2)n3cccn3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K04 compound treatment 0.251 0.0502 1.27 0.275 0.0751 3.55 3.4059 0.9038 3040086 ChemDiv3_015008 O=C1CC(=Nc2ccccc2N1)/C=C/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K05 compound treatment 0.221 0.0202 0.51 0.212 0.0121 0.57 0.7636 0.9984 3124028 ChemDiv3_015009 CCOC(=O)C1=C(CN(C)c2ccccc2)NC(=O)NC1c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K06 compound treatment 0.203 0.00216 0.05 0.206 0.00606 0.29 0.2413 0.8268 3040088 ChemDiv3_015010 CN(C)CCCNc1c2CCCc2nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K07 compound treatment 0.21 0.00916 0.23 0.209 0.00906 0.43 0.4667 0.9582 3040152 ChemDiv3_015011 COc1ccc(C)cc1NC(=O)c2cc(n[nH]2)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K08 compound treatment 0.193 -0.00784 -0.2 0.192 -0.00794 -0.38 -0.4055 -0.9556 1461241 ChemDiv3_015012 CCN(C(=O)C1Cc2ccccc2CN1S(=O)(=O)c3ccc(F)cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K09 compound treatment 0.212 0.0112 0.28 0.202 0.00206 0.1 0.2685 0.8995 3040154 ChemDiv3_015013 CCN(CC)C(=O)c1cc(n[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K10 compound treatment 0.204 0.00316 0.08 0.206 0.00606 0.29 0.2591 0.8708 3040155 ChemDiv3_015014 Cc1cc(C)nc(NC2=NCCN2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K11 compound treatment 0.206 0.00516 0.13 0.2 6.45E-5 0.0 0.0943 0.7235 3040157 ChemDiv3_015015 Cc1ccccc1C2Nc3ccccc3S(=O)(=O)N2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K12 compound treatment 0.224 0.0232 0.59 0.219 0.0191 0.9 1.0513 0.9782 1663841 ChemDiv3_015016 CCOC(=O)c1cnc2ccc(cc2c1NCCN(C)C)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K13 compound treatment 0.201 1.56E-4 0.0 0.198 -0.00194 -0.09 -0.0619 -0.6759 1496276 ChemDiv3_015017 O=C1N(CCC2=NCCc3ccccc23)C(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K14 compound treatment 0.203 0.00216 0.05 0.206 0.00606 0.29 0.2413 0.8268 3040159 ChemDiv3_015018 NC(=O)CCn1nc(c2ccccc2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K15 compound treatment 0.2 -8.44E-4 -0.02 0.197 -0.00294 -0.14 -0.1132 -0.8063 3040160 ChemDiv3_015019 COCc1cc(C)[nH]c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K16 compound treatment 0.2 -8.44E-4 -0.02 0.205 0.00506 0.24 0.1542 0.6416 3124029 ChemDiv3_015020 Cc1n[nH]c2NC(=O)CC(c12)c3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K17 compound treatment 0.202 0.00116 0.03 0.201 0.00106 0.05 0.0563 0.9666 3040162 ChemDiv3_015021 CCC1(CC)Cc2ccccc2C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K18 compound treatment 0.202 0.00116 0.03 0.191 -0.00894 -0.42 -0.278 -0.6566 1313313 ChemDiv3_015022 Cc1nc(C)c2c(=O)cc([nH]c2n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K19 compound treatment 0.203 0.00216 0.05 0.199 -9.35E-4 -0.04 0.0073 0.1037 1189980 ChemDiv3_015023 Fc1ccc(Cc2nc3ccccc3[nH]2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K20 compound treatment 0.184 -0.0168 -0.43 0.187 -0.0129 -0.61 -0.7335 -0.9844 3124030 ChemDiv3_015024 COC(=O)c1ccc(cc1)C2N(CCCN(C)C)C(=O)c3oc4ccc(F)cc4c(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K21 compound treatment 0.199 -0.00184 -0.05 0.198 -0.00194 -0.09 -0.0977 -0.951 1271487 ChemDiv3_015025 CCCCn1c(=N)n(CC(=O)OC)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K22 compound treatment 0.193 -0.00784 -0.2 0.193 -0.00694 -0.33 -0.3721 -0.971 3124031 ChemDiv3_015026 COc1ccc(cc1)C2(CNC(=O)CCC(=O)O)CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K23 mock treatment 0.197 -0.00384 -0.1 0.193 -0.00694 -0.33 -0.3006 -0.8789 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 K24 mock treatment 0.206 0.00516 0.13 0.201 0.00106 0.05 0.1278 0.9143 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L01 compound treatment 0.214 0.0132 0.33 0.205 0.00506 0.24 0.4045 0.987 3040165 ChemDiv3_015027 Cc1cc(C)nc(NCCCN2CCOCC2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L02 compound treatment 0.108 -0.0928 -2.35 0.112 -0.0879 -4.16 -4.5993 -0.9634 3124032 ChemDiv3_015028 Clc1ccc(SCc2cc(=O)c3c(=O)n([nH]c3[nH]2)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L03 compound treatment 0.197 -0.00384 -0.1 0.203 0.00306 0.14 0.0337 0.1933 3040167 ChemDiv3_015029 Cn1c(=O)n(C)c2cc(ccc12)S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L04 compound treatment 0.21 0.00916 0.23 0.215 0.0151 0.71 0.6673 0.8911 3124033 ChemDiv3_015030 OC(=O)c1ccc(NCc2cccnc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L05 compound treatment 0.205 0.00416 0.11 0.196 -0.00394 -0.19 -0.0572 -0.2679 3124034 ChemDiv3_015031 Fc1cnc(nc1N2CCc3ccccc23)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L06 compound treatment 0.21 0.00916 0.23 0.204 0.00406 0.19 0.2996 0.9957 3040169 ChemDiv3_015032 Clc1ccc(Cn2ccc(nc2=O)N3CCOCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L07 compound treatment 0.206 0.00516 0.13 0.213 0.0131 0.62 0.5289 0.8379 3124035 ChemDiv3_015033 COc1ccc(NC(c2ccccn2)c3oc(CO)cc(=O)c3O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L08 compound treatment 0.209 0.00816 0.21 0.216 0.0161 0.76 0.6828 0.8677 3040171 ChemDiv3_015034 Cc1cc(NC(=O)C2CC(=NO2)c3ccc(Cl)cc3)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L09 compound treatment 0.212 0.0112 0.28 0.204 0.00406 0.19 0.3353 0.9825 3124036 ChemDiv3_015035 Fc1ccc(cc1)C(=O)NCCCc2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L10 compound treatment 0.153 -0.0478 -1.21 0.172 -0.0279 -1.32 -1.7891 -0.999 3040173 ChemDiv3_015036 N1N=C(c2ccncc2)c3ccccc3N=C1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L11 compound treatment 0.223 0.0222 0.56 0.216 0.0161 0.76 0.9331 0.9888 3124037 ChemDiv3_015037 O=C(CC1Nc2cccc3cccc(NC1=O)c23)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L12 compound treatment 0.216 0.0152 0.38 0.22 0.0201 0.95 0.9417 0.9205 3124038 ChemDiv3_015038 Cc1nc2[nH]c(CSc3ccc(Cl)cc3)cc(=O)n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L13 compound treatment 0.203 0.00216 0.05 0.2 6.45E-5 0.0 0.0407 0.7455 1308709 ChemDiv3_015039 Cc1nc(c(CC(=O)O)s1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L14 compound treatment 0.211 0.0102 0.26 0.206 0.00606 0.29 0.3843 0.9985 3124039 ChemDiv3_015040 COc1ccc(cc1)C2CC(=O)c3cnn(c4nc5ccccc5s4)c3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L15 compound treatment 0.199 -0.00184 -0.05 0.2 6.45E-5 0.0 -0.0308 -0.6594 3040237 ChemDiv3_015041 COc1cc(CO)ccc1Oc2nnnn2c3ccc(cc3)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L16 compound treatment 0.21 0.00916 0.23 0.213 0.0131 0.62 0.6004 0.9103 3040238 ChemDiv3_015042 Cn1c(cn2cc(nc12)c3ccc(Br)cc3)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L17 compound treatment 0.204 0.00316 0.08 0.205 0.00506 0.24 0.2257 0.8944 3040240 ChemDiv3_015043 CCCCn1c(NCc2ccccn2)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L18 compound treatment 0.249 0.0482 1.22 0.24 0.0401 1.89 2.2002 0.9772 1524459 ChemDiv3_015044 OC(=O)CSCC(=O)N1CCn2c3C1CCCc3c4cc(ccc24)C5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L19 compound treatment 0.208 0.00716 0.18 0.208 0.00806 0.38 0.3975 0.942 3040242 ChemDiv3_015045 COc1ccccc1OCCn2c(CO)nc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L20 compound treatment 0.207 0.00616 0.16 0.203 0.00306 0.14 0.2125 0.9994 3040243 ChemDiv3_015046 CCc1nc(c(C#N)cc1C)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L21 compound treatment 0.261 0.0602 1.52 0.264 0.0641 3.03 3.217 0.9492 3040245 ChemDiv3_015047 Cc1sc2nc(SCc3nc(no3)c4cccs4)n(c5ccccc5)c(=O)c2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L22 compound treatment 0.199 -0.00184 -0.05 0.2 6.45E-5 0.0 -0.0308 -0.6594 3124040 ChemDiv3_015048 CCOC(=O)c1cn(C)c(=O)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L23 mock treatment 0.204 0.00316 0.08 0.204 0.00406 0.19 0.1923 0.9242 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 L24 mock treatment 0.199 -0.00184 -0.05 0.201 0.00106 0.05 0.0026 0.0382 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M01 compound treatment 0.271 0.0702 1.77 0.26 0.0601 2.84 3.262 0.9743 3124041 ChemDiv3_015049 Clc1ccc(CN2c3ccccc3C(=O)/C(=C\NCc4ccccc4)/S2(=O)=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M02 compound treatment 0.219 0.0182 0.46 0.21 0.0101 0.48 0.661 0.9998 1486647 ChemDiv3_015050 Cn1c(Cn2cnc3ccccc23)nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M03 compound treatment 0.176 -0.0248 -0.63 0.194 -0.00594 -0.28 -0.6426 -0.934 3124042 ChemDiv3_015051 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)n3cccn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M04 compound treatment 0.207 0.00616 0.16 0.209 0.00906 0.43 0.4131 0.906 1054354 ChemDiv3_015052 Cc1cc(O)nc(n1)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M05 compound treatment 0.203 0.00216 0.05 0.206 0.00606 0.29 0.2413 0.8268 3040248 ChemDiv3_015053 CCOC(=O)c1cc(C)n(CC2CCC(CC2)C(=O)N3CCCC3)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M06 compound treatment 0.205 0.00416 0.11 0.206 0.00606 0.29 0.277 0.9073 3124043 ChemDiv3_015054 CCC(=O)NC(C)Cc1c[nH]c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M07 compound treatment 0.207 0.00616 0.16 0.201 0.00106 0.05 0.1456 0.8903 3124044 ChemDiv3_015055 CCOc1ccc(cc1)c2cc([nH]n2)C(=O)NC(C)c3ccc4OCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M08 compound treatment 0.221 0.0202 0.51 0.211 0.0111 0.52 0.7302 0.9999 1604600 ChemDiv3_015056 Fc1ccc(cc1)S(=O)(=O)N2Cc3ccccc3CC2C(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M09 compound treatment 0.203 0.00216 0.05 0.198 -0.00194 -0.09 -0.0261 -0.2455 3124157 ChemDiv3_015057 Cc1ccnc(NC(=O)c2cc(n[nH]2)c3ccc(C)c(C)c3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M10 compound treatment 0.2 -8.44E-4 -0.02 0.202 0.00206 0.1 0.0539 0.5398 1188380 ChemDiv3_015058 NC(=O)COc1cccc2cccnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M11 compound treatment 0.236 0.0352 0.89 0.204 0.00406 0.19 0.7644 0.8405 3124158 ChemDiv3_015059 Cc1cccc(C)c1Nc2nn3c(=O)c4ccccc4nc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M12 compound treatment 0.209 0.00816 0.21 0.204 0.00406 0.19 0.2817 0.9994 3040251 ChemDiv3_015060 CN1CCc2c(C1=O)n(CC(O)CN3CCCC3)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M13 compound treatment 0.195 -0.00584 -0.15 0.198 -0.00194 -0.09 -0.1692 -0.9735 1660192 ChemDiv3_015061 Oc1cccc(c1)C2CC(=O)c3c(N2)ccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M14 compound treatment 0.209 0.00816 0.21 0.214 0.0141 0.66 0.616 0.8848 1347735 ChemDiv3_015062 Cc1ccc(cc1)S(=O)(=O)N(CC(=O)N2CCCCC2)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M15 compound treatment 0.203 0.00216 0.05 0.205 0.00506 0.24 0.2078 0.8465 1103139 ChemDiv3_015063 Cc1ccc(cc1)c2cn3CCSc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M16 compound treatment 0.124 -0.0768 -1.94 0.126 -0.0739 -3.5 -3.8452 -0.9616 3124159 ChemDiv3_015064 CC(Nc1nc2ccccc2n1CC=C)c3cc(Cl)ccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M17 compound treatment 0.205 0.00416 0.11 0.204 0.00406 0.19 0.2102 0.9597 1357733 ChemDiv3_015065 CCOc1ccc2[nH]c(NCCO)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M18 compound treatment 0.208 0.00716 0.18 0.206 0.00606 0.29 0.3307 0.9754 3040255 ChemDiv3_015066 CCN(c1ccccc1)c2cc(=O)n(C)c(=O)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M19 compound treatment 0.199 -0.00184 -0.05 0.196 -0.00394 -0.19 -0.1645 -0.8578 3040193 ChemDiv3_015067 Cc1ccc(cc1)c2cc(on2)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M20 compound treatment 0.209 0.00816 0.21 0.209 0.00906 0.43 0.4488 0.9438 3040107 ChemDiv3_015068 CCN1CCOC(CC(=O)Nc2cccc(OC)c2)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M21 compound treatment 0.198 -0.00284 -0.07 0.203 0.00306 0.14 0.0516 0.319 1581966 ChemDiv3_015069 Cc1ccc2[nH]c(NCCO)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M22 compound treatment 0.198 -0.00284 -0.07 0.201 0.00106 0.05 -0.0153 -0.1738 3040109 ChemDiv3_015070 O=c1[nH][nH]c(=O)c2c(NS(=O)(=O)c3ccccc3)cccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M23 mock treatment 0.196 -0.00484 -0.12 0.194 -0.00594 -0.28 -0.285 -0.9309 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 M24 mock treatment 0.197 -0.00384 -0.1 0.201 0.00106 0.05 -0.0331 -0.3028 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N01 compound treatment 0.204 0.00316 0.08 0.189 -0.0109 -0.52 -0.3091 -0.591 3040112 ChemDiv3_015071 Cc1cc(C)nc(Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N02 compound treatment 0.159 -0.0418 -1.06 0.166 -0.0339 -1.6 -1.8824 -0.9796 3040113 ChemDiv3_015072 O=c1n([nH]c2[nH]c(CSc3nnnn3c4ccccc4)cc(=O)c12)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N03 compound treatment 0.246 0.0452 1.14 0.235 0.0351 1.66 1.9794 0.9834 3040114 ChemDiv3_015073 CCN1C(=O)c2cccc3c(ccc1c23)S(=O)(=O)N(C(=O)c4ccncc4)c5ccc(OC)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N04 compound treatment 0.203 0.00216 0.05 0.203 0.00306 0.14 0.141 0.9108 3040117 ChemDiv3_015074 Cc1cc(on1)c2ccccc2C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N05 compound treatment 0.204 0.00316 0.08 0.211 0.0111 0.52 0.4263 0.8057 1284849 ChemDiv3_015075 O=C1CC(C(=O)N1c2ccccc2)c3c[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N06 compound treatment 0.16 -0.0408 -1.03 0.17 -0.0299 -1.42 -1.7309 -0.988 3124160 ChemDiv3_015076 O=C(NCCCn1ccnc1)c2cc3nc(cc(c4ccccc4)n3n2)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N07 compound treatment 0.211 0.0102 0.26 0.218 0.0181 0.85 0.7854 0.8808 3040120 ChemDiv3_015077 CC(C)CC(Nc1ncnc2c3ccccc3oc12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N08 compound treatment 0.198 -0.00284 -0.07 0.207 0.00706 0.33 0.1853 0.5424 3124161 ChemDiv3_015078 Clc1ccc(cc1)C2=NOC(C2)C(=O)N3CCN(CC3)C(=O)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N09 compound treatment 0.267 0.0662 1.67 0.255 0.0551 2.6 3.0234 0.9771 3040123 ChemDiv3_015079 CCOC(=O)c1c(Cc2cccc(C)c2)c[nH]c1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N10 compound treatment 0.204 0.00316 0.08 0.215 0.0151 0.71 0.56 0.7814 3124162 ChemDiv3_015080 CCc1c(C)nc2SCC(CS(=O)(=O)c3ccc(C)cc3)n2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N11 compound treatment 0.201 1.56E-4 0.0 0.199 -9.35E-4 -0.04 -0.0285 -0.6414 3040127 ChemDiv3_015081 CCN(CC)C(=O)Cn1c(nc2ccccc12)S(=O)(=O)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N12 compound treatment 0.15 -0.0508 -1.29 0.16 -0.0399 -1.89 -2.2439 -0.9825 3124163 ChemDiv3_015082 CC1=NN(C(=O)C1Cc2ccccc2)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N13 compound treatment 0.206 0.00516 0.13 0.206 0.00606 0.29 0.2949 0.9364 3040195 ChemDiv3_015083 CCn1c(SCC(=O)N2CCCCC2)nnc1c3ccccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N14 compound treatment 0.213 0.0122 0.31 0.216 0.0161 0.76 0.7543 0.9207 3040197 ChemDiv3_015084 CC(C)c1ccc(cc1)C2CC(=O)c3cnc4c(c(C)nn4c3C2)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N15 compound treatment 0.202 0.00116 0.03 0.211 0.0111 0.52 0.3905 0.7455 3040198 ChemDiv3_015085 O(c1nnnn1c2ccccc2)c3cccc4cccnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N16 compound treatment 0.161 -0.0398 -1.01 0.166 -0.0339 -1.6 -1.8467 -0.9749 3040201 ChemDiv3_015086 CCCCn1c(NCc2cccc(Cl)c2)ncc1c3ccc(OCC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N17 compound treatment 0.214 0.0132 0.33 0.212 0.0121 0.57 0.6385 0.9671 3040202 ChemDiv3_015087 C(Nc1nc2ccccc2n1Cc3ccccc3)c4ccncc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N18 compound treatment 0.215 0.0142 0.36 0.21 0.0101 0.48 0.5895 0.9902 3040204 ChemDiv3_015088 Cc1n[nH]c(C)c1Nc2nc(cs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N19 compound treatment 0.212 0.0112 0.28 0.204 0.00406 0.19 0.3353 0.9825 3124164 ChemDiv3_015089 CC1CCCC(C)N1CC(O)Cn2cc(/C=N/O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N20 compound treatment 0.211 0.0102 0.26 0.215 0.0151 0.71 0.6851 0.905 1537967 ChemDiv3_015090 Fc1ccc(c(F)c1)n2cc(C(=O)N3CCN(CC3)c4ccccc4)c5ccccc5c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N21 compound treatment 0.229 0.0282 0.71 0.236 0.0361 1.7 1.7089 0.925 3124165 ChemDiv3_015091 O=c1cc(nc(SCc2nc(no2)c3cccs3)[nH]1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N22 compound treatment 0.242 0.0412 1.04 0.201 0.00106 0.05 0.7714 0.7404 3040208 ChemDiv3_015092 Cn1cc(C(=O)Nc2cccnc2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N23 mock treatment 0.202 0.00116 0.03 0.204 0.00406 0.19 0.1565 0.8054 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 N24 mock treatment 0.205 0.00416 0.11 0.199 -9.35E-4 -0.04 0.043 0.3775 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O01 compound treatment 0.215 0.0142 0.36 0.217 0.0171 0.81 0.8235 0.9331 3124166 ChemDiv3_015093 O=S(=O)(NCCC1=CCCCC1)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O02 compound treatment 0.205 0.00416 0.11 0.206 0.00606 0.29 0.277 0.9073 1235889 ChemDiv3_015094 COc1ccccc1C(=O)c2nc3ccccc3n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O03 compound treatment 0.21 0.00916 0.23 0.215 0.0151 0.71 0.6673 0.8911 3124167 ChemDiv3_015095 CC(CNS(=O)(=O)c1ccc(cc1)n2cccn2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O04 compound treatment 0.205 0.00416 0.11 0.201 0.00106 0.05 0.1099 0.9432 1613440 ChemDiv3_015096 CC1=CCC2C(C1)C(=O)N(C2=O)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O05 compound treatment 0.215 0.0142 0.36 0.219 0.0191 0.9 0.8904 0.9182 3124168 ChemDiv3_015097 CCOC(=O)c1cc(C)n(CC2CCC(CC2)C(=O)NCc3ccccc3)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O06 compound treatment 0.202 0.00116 0.03 0.201 0.00106 0.05 0.0563 0.9666 1590447 ChemDiv3_015098 O=C1NCCCC(=C1NCc2ccccc2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O07 compound treatment 0.199 -0.00184 -0.05 0.197 -0.00294 -0.14 -0.1311 -0.8955 3040277 ChemDiv3_015099 O=C(NCCC1=CCCCC1)c2cc(n[nH]2)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O08 compound treatment 0.208 0.00716 0.18 0.199 -9.35E-4 -0.04 0.0967 0.519 3040279 ChemDiv3_015100 CC1(C)CC(CC(=O)O)(CCO1)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O09 compound treatment 0.259 0.0582 1.47 0.269 0.0691 3.26 3.3483 0.9351 3040282 ChemDiv3_015101 Cc1ccc(cc1C)c2cc([nH]n2)C(=O)Nc3cccc4CCCCc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O10 compound treatment 0.206 0.00516 0.13 0.217 0.0171 0.81 0.6626 0.8109 3040284 ChemDiv3_015102 CC(C)CC(=O)/C=C\1/Nc2cc(C)ccc2OC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O11 compound treatment 0.2 -8.44E-4 -0.02 0.194 -0.00594 -0.28 -0.2135 -0.7587 3040285 ChemDiv3_015103 COC(=O)c1ccc(CSc2ccc(Br)cc2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O12 compound treatment 0.197 -0.00384 -0.1 0.205 0.00506 0.24 0.1006 0.3892 3040287 ChemDiv3_015104 CCn1c2C(=O)CCCc2c3ccc(OC)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O13 compound treatment 0.208 0.00716 0.18 0.208 0.00806 0.38 0.3975 0.942 1486519 ChemDiv3_015105 CCn1cc(C(=O)N(Cc2ccco2)Cc3ccc(cc3)N(C)C)c(=O)c4ccc(C)nc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O14 compound treatment 0.191 -0.00984 -0.25 0.198 -0.00194 -0.09 -0.2407 -0.9077 3124169 ChemDiv3_015106 CC1CN/C(=C/C(=O)c2ccccc2)/C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O15 compound treatment 0.203 0.00216 0.05 0.201 0.00106 0.05 0.0741 0.9992 1708643 ChemDiv3_015107 Nc1ccc(cc1)C(=O)Nc2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O16 compound treatment 0.2 -8.44E-4 -0.02 0.206 0.00606 0.29 0.1876 0.6527 3124170 ChemDiv3_015108 Cc1ccnc(NCc2ccc(Br)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O17 compound treatment 0.198 -0.00284 -0.07 0.199 -9.35E-4 -0.04 -0.0821 -0.9728 3040293 ChemDiv3_015109 CCCN1C2=NCCCN2c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O18 compound treatment 0.204 0.00316 0.08 0.214 0.0141 0.66 0.5266 0.7863 3124171 ChemDiv3_015110 COC(=O)CC1=Nc2ccccc2NC(=O)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O19 compound treatment 0.187 -0.0138 -0.35 0.195 -0.00494 -0.23 -0.4125 -0.9806 1783629 ChemDiv3_015111 COc1cc2cc(C)nc(C)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O20 compound treatment 0.215 0.0142 0.36 0.205 0.00506 0.24 0.4224 0.9809 3124172 ChemDiv3_015112 CCN1CCOC(CC(=O)Nc2ccccc2C)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O21 compound treatment 0.2 -8.44E-4 -0.02 0.193 -0.00694 -0.33 -0.2469 -0.7515 1254074 ChemDiv3_015113 Cc1nc2ccccc2n1CCOc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O22 compound treatment 0.213 0.0122 0.31 0.232 0.0321 1.52 1.2892 0.8335 3040803 ChemDiv3_015114 CCN(CC)c1ccc(Nc2nc(cs2)c3cccs3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O23 mock treatment 0.198 -0.00284 -0.07 0.192 -0.00794 -0.38 -0.3161 -0.8276 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 O24 mock treatment 0.208 0.00716 0.18 0.209 0.00906 0.43 0.4309 0.9265 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P01 compound treatment 0.236 0.0352 0.89 0.239 0.0391 1.85 1.9343 0.9438 3040805 ChemDiv3_015115 CN(c1ccccc1C(=O)O)S(=O)(=O)c2ccc3NC(=O)c4cccc2c34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P02 compound treatment 0.221 0.0202 0.51 0.198 -0.00194 -0.09 0.2956 0.571 1874619 ChemDiv3_015116 Cc1cc2NC(=O)CC(=Nc2cc1C)c3ccccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P03 compound treatment 0.195 -0.00584 -0.15 0.206 0.00606 0.29 0.0982 0.3046 3040809 ChemDiv3_015117 CNc1nc(ncc1F)N2CCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P04 compound treatment 0.198 -0.00284 -0.07 0.2 6.45E-5 0.0 -0.0487 -0.6765 3040810 ChemDiv3_015118 COc1ccccc1C2=NOC(COc3ccc(Cl)c4cccnc34)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P05 compound treatment 0.24 0.0392 0.99 0.231 0.0311 1.47 1.7384 0.9816 3040813 ChemDiv3_015119 CN1C(=O)CC(C1=O)c2cn(Cc3ccccc3)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P06 compound treatment 0.252 0.0512 1.29 0.261 0.0611 2.89 2.9558 0.9344 3124173 ChemDiv3_015120 COc1ccc(cc1)c2cc(n3ncc(C(=O)Nc4cccc(O)c4)c3n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P07 compound treatment 0.21 0.00916 0.23 0.212 0.0121 0.57 0.567 0.9211 3040816 ChemDiv3_015121 OC(=O)C(Cc1ccccc1)Nc2ncnc3c4ccccc4oc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P08 compound treatment 0.205 0.00416 0.11 0.2 6.45E-5 0.0 0.0765 0.7273 3124174 ChemDiv3_015122 O=C(NCCCn1ccnc1)c2cc(on2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P09 compound treatment 0.21 0.00916 0.23 0.213 0.0131 0.62 0.6004 0.9103 3124175 ChemDiv3_015123 CCc1ccc(NC2=NC(=O)CC(N2)C(=O)Nc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P10 compound treatment 0.203 0.00216 0.05 0.201 0.00106 0.05 0.0741 0.9992 3040822 ChemDiv3_015124 Cc1ccc(cc1)S(=O)(=O)CC2CSc3nnc(C)c(=O)n23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P11 compound treatment 0.245 0.0442 1.12 0.247 0.0471 2.22 2.3626 0.9491 3040861 ChemDiv3_015125 CCS(=O)(=O)c1nc2ccccc2n1Cc3ccc(cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P12 compound treatment 0.127 -0.0738 -1.87 0.125 -0.0749 -3.54 -3.825 -0.9552 3040862 ChemDiv3_015126 CC(C)CCC1C(=NN(C1=O)c2nc3ccccc3[nH]2)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P13 compound treatment 0.215 0.0142 0.36 0.206 0.00606 0.29 0.4558 0.994 3040865 ChemDiv3_015127 Clc1ccc(CNC2CN3CCC2CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P14 compound treatment 0.205 0.00416 0.11 0.199 -9.35E-4 -0.04 0.043 0.3775 3040868 ChemDiv3_015128 CCc1c(C)nc([nH]c1=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P15 compound treatment 0.187 -0.0138 -0.35 0.192 -0.00794 -0.38 -0.5128 -0.9994 3040872 ChemDiv3_015129 CCn1c(NCCSc2nc3ccccc3n2C)nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P16 compound treatment 0.205 0.00416 0.11 0.204 0.00406 0.19 0.2102 0.9597 3040874 ChemDiv3_015130 Cn1c(NCc2ccccc2)ncc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P17 compound treatment 0.146 -0.0548 -1.39 0.145 -0.0549 -2.6 -2.8168 -0.9568 3040877 ChemDiv3_015131 CCCn1c(Nc2nc3ccccc3n2C)nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P18 compound treatment 0.199 -0.00184 -0.05 0.204 0.00406 0.19 0.1029 0.5205 3040880 ChemDiv3_015132 Cc1n[nH]c(C)c1NC(=O)CSc2nc(C)cc(C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P19 compound treatment 0.196 -0.00484 -0.12 0.197 -0.00294 -0.14 -0.1847 -0.9981 3040932 ChemDiv3_015133 Cc1cn2c(nc3ccccc32)n1CCCO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P20 compound treatment 0.202 0.00116 0.03 0.207 0.00706 0.33 0.2568 0.7661 3040936 ChemDiv3_015134 CN(c1ccc(Cl)cc1)c2cc(=O)n(C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P21 compound treatment 0.205 0.00416 0.11 0.207 0.00706 0.33 0.3105 0.8867 3040938 ChemDiv3_015135 CCOc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cn2)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P22 compound treatment 0.208 0.00716 0.18 0.2 6.45E-5 0.0 0.1301 0.7189 3040941 ChemDiv3_015136 Cn1cc(NC(=O)NC2CCCCC2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P23 mock treatment 0.199 -0.00184 -0.05 0.212 0.0121 0.57 0.3703 0.6472 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2043 P24 mock treatment 0.213 0.0122 0.31 0.208 0.00806 0.38 0.4869 0.9943 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A01 compound treatment 0.222 0.0168 0.43 0.203 -0.00283 -0.13 0.2059 0.4619 3040942 ChemDiv3_015137 Cc1cccc(N2CCN(CC2)C(=O)Nc3cn(C)c(=O)c4ccccc34)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A02 compound treatment 0.225 0.0198 0.5 0.25 0.0442 2.09 1.8306 0.8526 3040946 ChemDiv3_015138 COc1cc2NC(=O)CC(c3ccccc3)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A03 compound treatment 0.223 0.0178 0.45 0.224 0.0182 0.86 0.9257 0.9546 3040947 ChemDiv3_015139 CC(=O)N(c1ccccc1)C2(CCCCC2)C(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A04 compound treatment 0.206 8.12E-4 0.02 0.198 -0.00783 -0.37 -0.2473 -0.6669 3040949 ChemDiv3_015140 CCc1nc2nc(C)cc(NCCc3ccccc3)n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A05 compound treatment 0.2 -0.00519 -0.13 0.187 -0.0188 -0.89 -0.7223 -0.8026 3124176 ChemDiv3_015141 COc1ccc(cc1)C2C(C(=O)N3CCCC3)c4cc(OC)c(OC)cc4C(=O)N2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A06 compound treatment 0.213 0.00781 0.2 0.226 0.0202 0.95 0.8138 0.8359 3124177 ChemDiv3_015142 COc1cc(Cl)c(C)cc1NCC(O)Cn2nnnc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A07 compound treatment 0.216 0.0108 0.27 0.222 0.0162 0.76 0.7337 0.9039 3041005 ChemDiv3_015143 CC(=O)Nc1c(nc2ccccn12)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A08 compound treatment 0.209 0.00381 0.1 0.217 0.0112 0.53 0.4414 0.8226 3041006 ChemDiv3_015144 COc1ccc(NS(=O)(=O)c2c(C)nc3sccn3c2=O)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A09 compound treatment 0.21 0.00481 0.12 0.214 0.00817 0.39 0.359 0.887 3041010 ChemDiv3_015145 Cc1c(nnn1c2cccc(Cl)c2)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A10 compound treatment 0.205 -1.88E-4 0.0 0.203 -0.00283 -0.13 -0.0981 -0.7317 3041011 ChemDiv3_015146 C(c1nnc(o1)c2ccccc2)c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A11 compound treatment 0.217 0.0118 0.3 0.257 0.0512 2.42 1.9215 0.7884 3041014 ChemDiv3_015147 CCc1ccc(NC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A12 compound treatment 0.226 0.0208 0.53 0.249 0.0432 2.04 1.815 0.8613 3041016 ChemDiv3_015148 Clc1cccc(NC(=O)c2ncn(n2)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A13 compound treatment 0.214 0.00881 0.22 0.213 0.00717 0.34 0.3971 0.9793 3041019 ChemDiv3_015149 CC(N1C(=O)COc2ccc(C)cc12)C(=O)NCc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A14 compound treatment 0.203 -0.00219 -0.06 0.201 -0.00483 -0.23 -0.2007 -0.8536 3041021 ChemDiv3_015150 Brc1cccc(c1)c2nnc(CN3CCOCC3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A15 compound treatment 0.207 0.00181 0.05 0.207 0.00117 0.06 0.0714 0.9958 3124178 ChemDiv3_015151 CC1(CCC(=O)N1Cc2cccnc2)C(=O)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A16 compound treatment 0.207 0.00181 0.05 0.202 -0.00383 -0.18 -0.0957 -0.5122 3041025 ChemDiv3_015152 Cc1ccc(CN2CCN(CC(=O)N3CCC4(CC3)OCCO4)C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A17 compound treatment 0.214 0.00881 0.22 0.205 -8.33E-4 -0.04 0.1297 0.5732 3124179 ChemDiv3_015153 CC(C)CCN1C(C(=O)NCc2cccnc2)c3ccccc3C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A18 compound treatment 0.206 8.12E-4 0.02 0.216 0.0102 0.48 0.3544 0.7367 3041087 ChemDiv3_015154 COc1ccc(cc1)N2Cc3cccc(C(=O)N4CCOCC4)c3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A19 compound treatment 0.22 0.0148 0.37 0.205 -8.33E-4 -0.04 0.237 0.6293 3041089 ChemDiv3_015155 CCN1CCN(CCNC(=O)Nc2ccccc2C)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A20 compound treatment 0.218 0.0128 0.32 0.231 0.0252 1.19 1.0703 0.868 3041093 ChemDiv3_015156 CCOC(=O)CCc1c(C)nn2cnnc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A21 compound treatment 0.196 -0.00919 -0.23 0.18 -0.0258 -1.22 -1.0278 -0.8268 3041096 ChemDiv3_015157 COc1cc(NC(=O)NCC2CCN(Cc3cc(C)ccc3C)CC2)cc(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A22 compound treatment 0.208 0.00281 0.07 0.205 -8.33E-4 -0.04 0.0224 0.2759 3041099 ChemDiv3_015158 CCC(C)NC(=O)c1cccc2CN(CC3CCCO3)C(=O)c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A23 mock treatment 0.228 0.0228 0.58 0.232 0.0262 1.24 1.2825 0.9397 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 A24 mock treatment 0.26 0.0548 1.39 0.25 0.0442 2.09 2.4563 0.9802 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B01 compound treatment 0.234 0.0288 0.73 0.239 0.0332 1.57 1.6238 0.9392 3041100 ChemDiv3_015159 O=C(Nc1ccc2OCCOc2c1)c3cccc4CN(Cc5cccnc5)C(=O)c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B02 compound treatment 0.206 8.12E-4 0.02 0.21 0.00417 0.2 0.1538 0.7766 3124180 ChemDiv3_015160 O=C(Cn1ncc2ccsc2c1=O)NCCN3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B03 compound treatment 0.204 -0.00119 -0.03 0.206 1.67E-4 0.01 -0.0157 -0.5045 3041104 ChemDiv3_015161 Cc1cc(C)cc(NS(=O)(=O)c2ccc3NC(=O)Cc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B04 compound treatment 0.258 0.0528 1.34 0.257 0.0512 2.42 2.6545 0.9608 3124181 ChemDiv3_015162 O=C(CCCn1nc(c2ccccc2)c3ccccc13)N4CCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B05 compound treatment 0.278 0.0728 1.84 0.274 0.0682 3.22 3.5803 0.9647 3124432 ChemDiv3_015163 CC(C)c1ccc(NC(=O)[C@H](N2Cc3ccccc3C2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B06 compound treatment 0.201 -0.00419 -0.11 0.207 0.00117 0.06 -0.0359 -0.3004 3041177 ChemDiv3_015164 CC(C)NC(=O)c1cccc2sc(nc12)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B07 compound treatment 0.214 0.00881 0.22 0.219 0.0132 0.62 0.5977 0.904 3041178 ChemDiv3_015165 COc1ccccc1CNC(=O)c2cc(C)c3c(C)nn(c4ccccc4Cl)c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B08 compound treatment 0.209 0.00381 0.1 0.214 0.00817 0.39 0.3411 0.8573 3041182 ChemDiv3_015166 O=C(Cn1ncc2COc3ccccc3-c21)N4CCCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B09 compound treatment 0.212 0.00681 0.17 0.217 0.0112 0.53 0.4951 0.8916 3041185 ChemDiv3_015167 COc1ccc(CN2CC(CC2=O)C(=O)N3CCn4c(C3)nc5ccccc45)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B10 compound treatment 0.207 0.00181 0.05 0.214 0.00817 0.39 0.3054 0.7855 3041188 ChemDiv3_015168 COc1ccc(cc1)N2CCN(CC2)c3nc(no3)c4ccc(OC)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B11 compound treatment 0.199 -0.00619 -0.16 0.205 -8.33E-4 -0.04 -0.1385 -0.8584 3041190 ChemDiv3_015169 OC(=O)c1ncccc1C(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B12 compound treatment 0.197 -0.00819 -0.21 0.201 -0.00483 -0.23 -0.3079 -0.9988 3124295 ChemDiv3_015170 COc1ccc(cc1)N2CCN(CCCNC(=O)CN3C(=O)CCSc4ccccc34)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B13 compound treatment 0.207 0.00181 0.05 0.216 0.0102 0.48 0.3722 0.771 3041193 ChemDiv3_015171 Cc1cccc(c1)c2nnc(o2)C3CCNCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B14 compound treatment 0.207 0.00181 0.05 0.211 0.00517 0.24 0.2051 0.8254 3124296 ChemDiv3_015172 CC1CCCC(C)N1CCCNC(=O)Cn2ncc3COc4ccc(C)cc4-c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B15 compound treatment 0.211 0.00581 0.15 0.213 0.00717 0.34 0.3435 0.9301 3040042 ChemDiv3_015173 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)NCCCN4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B16 compound treatment 0.209 0.00381 0.1 0.216 0.0102 0.48 0.408 0.8323 3040045 ChemDiv3_015174 CCN1CCN(CC1)c2c(cnc3ccccc23)C(=O)c4ccc(OC)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B17 compound treatment 0.212 0.00681 0.17 0.217 0.0112 0.53 0.4951 0.8916 3040047 ChemDiv3_015175 CCOc1ccc(cc1)c2nc(SCC(=O)OC)c3Cc4cccc(OCC)c4Oc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B18 compound treatment 0.203 -0.00219 -0.06 0.207 0.00117 0.06 -1.0E-4 -0.0014 3040050 ChemDiv3_015176 CCOc1ccc2nc(sc2c1)N3CCC(CC3)C(=O)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B19 compound treatment 0.207 0.00181 0.05 0.208 0.00217 0.1 0.1048 0.9342 3040053 ChemDiv3_015177 O=C(N1CCC2(CC1)OCCO2)c3ccc4SCCN(Cc5ccccc5)c4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B20 compound treatment 0.216 0.0108 0.27 0.22 0.0142 0.67 0.6669 0.9219 3040055 ChemDiv3_015178 CN1C(=O)CSc2ccc(NC(=O)NCc3cccnc3)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B21 compound treatment 0.21 0.00481 0.12 0.209 0.00317 0.15 0.1919 0.9947 3124297 ChemDiv3_015179 CCN1CCSc2ccc(cc12)C(=O)NCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B22 compound treatment 0.209 0.00381 0.1 0.215 0.00917 0.43 0.3746 0.8438 3040058 ChemDiv3_015180 Cc1ccccc1NC(=O)Cn2ncc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B23 mock treatment 0.2 -0.00519 -0.13 0.206 1.67E-4 0.01 -0.0872 -0.6634 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 B24 mock treatment 0.216 0.0108 0.27 0.22 0.0142 0.67 0.6669 0.9219 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C01 compound treatment 0.204 -0.00119 -0.03 0.205 -8.33E-4 -0.04 -0.0491 -0.991 3124298 ChemDiv3_015181 COC(=O)Cc1nc(no1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C02 compound treatment 0.222 0.0168 0.43 0.225 0.0192 0.91 0.9413 0.9405 3124299 ChemDiv3_015182 Cc1cc2NC(=O)CC(c3ccncc3)c2cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C03 compound treatment 0.202 -0.00319 -0.08 0.198 -0.00783 -0.37 -0.3188 -0.8413 3040131 ChemDiv3_015183 O=C(Cc1c[nH]c2ccccc12)NC3(CCCCC3)C(=O)NC4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C04 compound treatment 0.196 -0.00919 -0.23 0.203 -0.00283 -0.13 -0.259 -0.9658 3040134 ChemDiv3_015184 O=c1[nH]c2ccc(NS(=O)(=O)c3ccc(cc3)C4CCCCC4)cc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C05 compound treatment 0.247 0.0418 1.06 0.248 0.0422 1.99 2.157 0.956 3040136 ChemDiv3_015185 COc1ccc(cc1)C2C(CC(=O)N2c3ccc(OC)cc3)C(=O)Nc4ccc(C)c(F)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C06 compound treatment 0.193 -0.0122 -0.31 0.196 -0.00983 -0.46 -0.5466 -0.9801 3040138 ChemDiv3_015186 CCc1cccc(NCC(O)Cn2nnnc2c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C07 compound treatment 0.198 -0.00719 -0.18 0.197 -0.00883 -0.42 -0.4238 -0.9305 3040141 ChemDiv3_015187 Cc1ccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C08 compound treatment 0.193 -0.0122 -0.31 0.196 -0.00983 -0.46 -0.5466 -0.9801 3040143 ChemDiv3_015188 CC(C)CCNS(=O)(=O)c1c(C)nc2sccn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C09 compound treatment 0.191 -0.0142 -0.36 0.194 -0.0118 -0.56 -0.6492 -0.9769 3040144 ChemDiv3_015189 OC(=O)c1ccc(cc1)N2CCCS2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C10 compound treatment 0.194 -0.0112 -0.28 0.19 -0.0158 -0.75 -0.7293 -0.9114 3124300 ChemDiv3_015190 O=C1CC(CN1c2ccccc2)c3nnc(o3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C11 compound treatment 0.203 -0.00219 -0.06 0.2 -0.00583 -0.28 -0.2341 -0.8323 3040149 ChemDiv3_015191 CCSc1nc2sc3CN(CCc3c2c(=O)n1c4ccccc4)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C12 compound treatment 0.187 -0.0182 -0.46 0.188 -0.0178 -0.84 -0.9213 -0.9594 3124301 ChemDiv3_015192 OC1=NC2C=NN(C(=O)C2N=C1O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C13 compound treatment 0.185 -0.0202 -0.51 0.193 -0.0128 -0.61 -0.7899 -0.9963 3040214 ChemDiv3_015193 CC1Oc2ccc(C)cc2N(CCC(=O)N3CCC4(CC3)OCCO4)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C14 compound treatment 0.193 -0.0122 -0.31 0.197 -0.00883 -0.42 -0.5132 -0.9888 3040218 ChemDiv3_015194 CCCN(CCC)Cc1nnc(o1)c2cccc(Br)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C15 compound treatment 0.191 -0.0142 -0.36 0.189 -0.0168 -0.8 -0.8163 -0.9352 3040219 ChemDiv3_015195 CC1(CCC(=O)N1CCc2ccccc2)C(=O)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C16 compound treatment 0.201 -0.00419 -0.11 0.201 -0.00483 -0.23 -0.2364 -0.9389 3040223 ChemDiv3_015196 CC1CN(CCN1c2cccc(C)c2)C(=O)CN3CCN(Cc4ccc(Cl)cc4)C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C17 compound treatment 0.196 -0.00919 -0.23 0.189 -0.0168 -0.8 -0.7269 -0.8769 3040225 ChemDiv3_015197 O=C(NCC1CCCO1)C2N(C3CCCCCC3)C(=O)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C18 compound treatment 0.19 -0.0152 -0.38 0.189 -0.0168 -0.8 -0.8342 -0.9441 3040228 ChemDiv3_015198 O=c1[nH]c2ncccc2nc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C19 compound treatment 0.193 -0.0122 -0.31 0.2 -0.00583 -0.28 -0.4129 -0.9985 3040229 ChemDiv3_015199 Cc1ccccc1NC(=O)NCCCN2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C20 compound treatment 0.182 -0.0232 -0.59 0.185 -0.0208 -0.98 -1.1109 -0.9693 3124302 ChemDiv3_015200 CCOC(=O)CCc1c(C)nn(c1C)c2ccc(Cl)nn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C21 compound treatment 0.193 -0.0122 -0.31 0.191 -0.0148 -0.7 -0.7137 -0.9318 3124303 ChemDiv3_015201 CC1CC(C)CN(C1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4cn(C)c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C22 compound treatment 0.182 -0.0232 -0.59 0.181 -0.0248 -1.17 -1.2446 -0.9485 3040234 ChemDiv3_015202 Clc1cccc(NCc2cccc3CN(CC4CCCO4)Cc32)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C23 mock treatment 0.189 -0.0162 -0.41 0.193 -0.0128 -0.61 -0.7184 -0.9816 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 C24 mock treatment 0.201 -0.00419 -0.11 0.207 0.00117 0.06 -0.0359 -0.3004 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D01 compound treatment 0.211 0.00581 0.15 0.212 0.00617 0.29 0.31 0.9497 3040297 ChemDiv3_015203 CC(NC(=O)c1cccc2CN(Cc3cccnc3)C(=O)c21)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D02 compound treatment 0.205 -1.88E-4 0.0 0.202 -0.00383 -0.18 -0.1315 -0.7254 3040299 ChemDiv3_015204 Cc1oc(nc1CS(=O)(=O)CC(=O)NCCN2CCOCC2)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D03 compound treatment 0.194 -0.0112 -0.28 0.196 -0.00983 -0.46 -0.5287 -0.9716 3040301 ChemDiv3_015205 Cc1cc(NS(=O)(=O)c2ccc3NC(=O)Cc3c2)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D04 compound treatment 0.231 0.0258 0.65 0.232 0.0262 1.24 1.3361 0.9554 3040303 ChemDiv3_015206 Fc1ccc(cc1)N2CCN(CC2)C(=O)CCCn3nc(c4ccccc4)c5ccccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D05 compound treatment 0.199 -0.00619 -0.16 0.202 -0.00383 -0.18 -0.2388 -0.9973 3040305 ChemDiv3_015207 CCn1c(C)c(CCC(=O)Nc2ccc(cc2)C(=O)OC)c(=O)n3nc(cc13)c4ccccc4OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D06 compound treatment 0.195 -0.0102 -0.26 0.198 -0.00783 -0.37 -0.444 -0.9843 3124304 ChemDiv3_015208 CC(=O)N1CCc2c(C1)sc3n(Cc4cccc(C)c4)c(=O)n(Cc5ccccc5)c(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D07 compound treatment 0.202 -0.00319 -0.08 0.211 0.00517 0.24 0.1157 0.4499 3040306 ChemDiv3_015209 Cc1nn(c2ccccc2Cl)c3nc(cc(C)c13)C(=O)NCc4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D08 compound treatment 0.196 -0.00919 -0.23 0.195 -0.0108 -0.51 -0.5264 -0.936 3124305 ChemDiv3_015210 O=C(Cn1ncc2COc3ccccc3-c21)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D09 compound treatment 0.199 -0.00619 -0.16 0.201 -0.00483 -0.23 -0.2722 -0.9829 3040309 ChemDiv3_015211 CN(CC(O)c1ccc2N(CCc2c1)C(=O)C)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D10 compound treatment 0.259 0.0538 1.36 0.251 0.0452 2.14 2.4718 0.9763 3124306 ChemDiv3_015212 CCOc1ccc(cc1)N(CC)c2nc(no2)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D11 compound treatment 0.207 0.00181 0.05 0.211 0.00517 0.24 0.2051 0.8254 3124307 ChemDiv3_015213 CCOC(=O)c1c(nn2CN(CCc3ccccc3)CNc12)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D12 compound treatment 0.194 -0.0112 -0.28 0.192 -0.0138 -0.65 -0.6624 -0.9297 3040311 ChemDiv3_015214 O=C(CN1C(=O)CCSc2ccccc12)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D13 compound treatment 0.217 0.0118 0.3 0.231 0.0252 1.19 1.0524 0.858 3124308 ChemDiv3_015215 Cc1cccc(c1)c2nnc(o2)C3CCN(CC3)S(=O)(=O)Cc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D14 compound treatment 0.2 -0.00519 -0.13 0.198 -0.00783 -0.37 -0.3546 -0.9026 3040313 ChemDiv3_015216 c1sc2nc3ccccc3n2c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D15 compound treatment 0.174 -0.0312 -0.79 0.178 -0.0278 -1.32 -1.488 -0.97 3124309 ChemDiv3_015217 Cn1nc(C(=O)NCCN2CCC(Cc3ccccc3)CC2)c4COc5ccccc5-c41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D16 compound treatment 0.248 0.0428 1.08 0.236 0.0302 1.43 1.7738 0.9907 3040315 ChemDiv3_015218 COc1ccc2ncc(c(N3CCCCC3C)c2c1)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D17 compound treatment 0.196 -0.00919 -0.23 0.197 -0.00883 -0.42 -0.4595 -0.9617 3124310 ChemDiv3_015219 CN(C)CCNC(=O)c1ccc(C)c(NC2=NC3CS(=O)(=O)CC3S2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D18 compound treatment 0.2 -0.00519 -0.13 0.203 -0.00283 -0.13 -0.1875 -0.9999 3040318 ChemDiv3_015220 CCNC(=O)C1CCN(CC1)c2nc3c(C)cc(C)cc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D19 compound treatment 0.211 0.00581 0.15 0.21 0.00417 0.2 0.2432 0.9896 3124311 ChemDiv3_015221 Fc1ccc(CN2CCSc3ccc(cc23)C(=O)N4CCCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D20 compound treatment 0.195 -0.0102 -0.26 0.202 -0.00383 -0.18 -0.3103 -0.9852 3040338 ChemDiv3_015222 CCc1nnc(NC(=O)Nc2ccc3SCC(=O)N(C)c3c2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D21 compound treatment 0.192 -0.0132 -0.33 0.188 -0.0178 -0.84 -0.8319 -0.9176 3041514 ChemDiv3_015223 CCN1CCSc2ccc(cc12)C(=O)NC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D22 compound treatment 0.202 -0.00319 -0.08 0.211 0.00517 0.24 0.1157 0.4499 3041515 ChemDiv3_015224 CC(NC(=O)Cn1ncc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D23 mock treatment 0.197 -0.00819 -0.21 0.196 -0.00983 -0.46 -0.4751 -0.9336 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 D24 mock treatment 0.201 -0.00419 -0.11 0.204 -0.00183 -0.09 -0.1361 -0.9951 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E01 compound treatment 0.198 -0.00719 -0.18 0.202 -0.00383 -0.18 -0.2566 -1.0 3041516 ChemDiv3_015225 Clc1ccc(OCC(=O)Nc2ccc(cc2)c3nnc4CCCCCn34)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E02 compound treatment 0.21 0.00481 0.12 0.212 0.00617 0.29 0.2922 0.9249 3041517 ChemDiv3_015226 COCCN1C(C(C(=O)N2CCCC2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E03 compound treatment 0.205 -1.88E-4 0.0 0.206 1.67E-4 0.01 0.0022 0.2413 3041518 ChemDiv3_015227 COCCN1C(C(C(=O)NCCN(C)C)c2ccccc2C1=O)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E04 compound treatment 0.203 -0.00219 -0.06 0.207 0.00117 0.06 -1.0E-4 -0.0014 3041519 ChemDiv3_015228 O=C(NCCc1ccccc1)c2nnc(CS(=O)(=O)c3ccccc3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E05 compound treatment 0.209 0.00381 0.1 0.215 0.00917 0.43 0.3746 0.8438 3124312 ChemDiv3_015229 COc1ccc(cc1)N2C(C(CC2=O)C(=O)NC3CCCCC3)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E06 compound treatment 0.201 -0.00419 -0.11 0.206 1.67E-4 0.01 -0.0693 -0.6527 3041520 ChemDiv3_015230 COc1cccc(CNCC(O)Cn2nnnc2c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E07 compound treatment 0.199 -0.00619 -0.16 0.202 -0.00383 -0.18 -0.2388 -0.9973 3124313 ChemDiv3_015231 Cn1ncc2c(=O)n(CC(=O)c3ccccc3)cnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E08 compound treatment 0.202 -0.00319 -0.08 0.208 0.00217 0.1 0.0154 0.1185 3041521 ChemDiv3_015232 COc1ccc(Cc2nnn[nH]2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E09 compound treatment 0.203 -0.00219 -0.06 0.203 -0.00283 -0.13 -0.1338 -0.9235 3124314 ChemDiv3_015233 COC(=O)c1cnn2c(=O)cc(C)[nH]c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E10 compound treatment 0.2 -0.00519 -0.13 0.207 0.00117 0.06 -0.0537 -0.3777 3124315 ChemDiv3_015234 Fc1ccc(Cc2nnc(o2)C(=O)N3CCCC3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E11 compound treatment 0.193 -0.0122 -0.31 0.186 -0.0198 -0.94 -0.8809 -0.8925 3041522 ChemDiv3_015235 COc1ccc(Cn2cc[nH]c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E12 compound treatment 0.183 -0.0222 -0.56 0.195 -0.0108 -0.51 -0.7588 -0.999 3124316 ChemDiv3_015236 CNc1c(NC(=O)C2CN(C(=O)C2)c3ccccc3)c(=O)oc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E13 compound treatment 0.2 -0.00519 -0.13 0.203 -0.00283 -0.13 -0.1875 -0.9999 3041523 ChemDiv3_015237 CCn1cnc2cc(NCc3ccccc3OC)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E14 compound treatment 0.23 0.0248 0.63 0.223 0.0172 0.81 1.0174 0.9919 3124317 ChemDiv3_015238 CN(Cc1nnc(o1)c2cccc(Br)c2)c3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E15 compound treatment 0.204 -0.00119 -0.03 0.207 0.00117 0.06 0.0178 0.283 3041524 ChemDiv3_015239 COc1ccc(CCNC(=O)C2(C)CCC(=O)N2CCC(C)C)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E16 compound treatment 0.199 -0.00619 -0.16 0.199 -0.00683 -0.32 -0.339 -0.9446 3124318 ChemDiv3_015240 O=C(CN1CCN(Cc2ccccc2)C1=O)NCCCN3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E17 compound treatment 0.2 -0.00519 -0.13 0.187 -0.0188 -0.89 -0.7223 -0.8026 3124319 ChemDiv3_015241 CCc1ccc(CN2C(C(=O)NCC3CCCO3)c4ccccc4C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E18 compound treatment 0.197 -0.00819 -0.21 0.199 -0.00683 -0.32 -0.3748 -0.9769 3041525 ChemDiv3_015242 Clc1nc2ncccc2nc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E19 compound treatment 0.192 -0.0132 -0.33 0.184 -0.0218 -1.03 -0.9656 -0.8902 3124320 ChemDiv3_015243 CCc1ccc(NC(=O)NCCCN2CCN(CC2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E20 compound treatment 0.195 -0.0102 -0.26 0.198 -0.00783 -0.37 -0.444 -0.9843 3041526 ChemDiv3_015244 CCOC(=O)CCc1c(C)nn(c1C)c2ccc(nn2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E21 compound treatment 0.194 -0.0112 -0.28 0.196 -0.00983 -0.46 -0.5287 -0.9716 3124321 ChemDiv3_015245 CN1C(C(C(=O)NC2CC2)c3ccccc3C1=O)c4cn(C)c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E22 compound treatment 0.201 -0.00419 -0.11 0.207 0.00117 0.06 -0.0359 -0.3004 3041527 ChemDiv3_015246 Cc1ccc(NCc2cccc3CN(CC4CCCO4)Cc32)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E23 mock treatment 0.196 -0.00919 -0.23 0.191 -0.0148 -0.7 -0.6601 -0.8936 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 E24 mock treatment 0.203 -0.00219 -0.06 0.215 0.00917 0.43 0.2673 0.6119 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F01 compound treatment 0.2 -0.00519 -0.13 0.212 0.00617 0.29 0.1134 0.3547 3124322 ChemDiv3_015247 COCCN1Cc2cccc(C(=O)NCc3ccccn3)c2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F02 compound treatment 0.191 -0.0142 -0.36 0.2 -0.00583 -0.28 -0.4486 -0.9916 3124323 ChemDiv3_015248 COc1ccc(CCNC(=O)c2cc3sc(C)cc3n2C)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F03 compound treatment 0.198 -0.00719 -0.18 0.203 -0.00283 -0.13 -0.2232 -0.9887 3041528 ChemDiv3_015249 CCc1cccc(NS(=O)(=O)c2ccc3NC(=O)Cc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F04 compound treatment 0.212 0.00681 0.17 0.213 0.00717 0.34 0.3614 0.9508 3124433 ChemDiv3_015250 O=C(CCCn1nc(c2ccccc2)c3ccccc13)NCc4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F05 compound treatment 0.199 -0.00619 -0.16 0.208 0.00217 0.1 -0.0382 -0.2043 3041529 ChemDiv3_015251 CCCNC(=O)c1cc(C)c2c(C)nn(c3ccccc3)c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F06 compound treatment 0.202 -0.00319 -0.08 0.204 -0.00183 -0.09 -0.1183 -0.9993 3124434 ChemDiv3_015252 CCn1c(=O)n(c2ccccc2)c(=O)c3c4CCN(Cc4sc13)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F07 compound treatment 0.208 0.00281 0.07 0.213 0.00717 0.34 0.2898 0.8373 3124435 ChemDiv3_015253 Cc1nn(c2ccccc2Cl)c3nc(cc(C)c13)C(=O)NCC4CCN(C4)C5CCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F08 compound treatment 0.206 8.12E-4 0.02 0.213 0.00717 0.34 0.2541 0.7486 3041530 ChemDiv3_015254 CN(C(=O)Cn1ncc2COc3ccccc3-c21)c4cccc(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F09 compound treatment 0.207 0.00181 0.05 0.2 -0.00583 -0.28 -0.1626 -0.5816 3124436 ChemDiv3_015255 O=C(CCc1c[nH]c2ccccc12)N3CCn4c(C3)nc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F10 compound treatment 0.22 0.0148 0.37 0.222 0.0162 0.76 0.8052 0.9461 3041531 ChemDiv3_015256 COc1ccc(CNc2nc(no2)c3ccc(OC)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F11 compound treatment 0.199 -0.00619 -0.16 0.199 -0.00683 -0.32 -0.339 -0.9446 3124437 ChemDiv3_015257 COc1cccc(NC(=O)c2ccnc(c2)N3CCC(CC3)C(=O)O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F12 compound treatment 0.204 -0.00119 -0.03 0.208 0.00217 0.1 0.0512 0.4797 3041532 ChemDiv3_015258 CC1CN(CCN1c2cccc(C)c2)C(=O)CN3C(=O)CCSc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F13 compound treatment 0.201 -0.00419 -0.11 0.206 1.67E-4 0.01 -0.0693 -0.6527 3124438 ChemDiv3_015259 O=C(CCc1nc2cccnc2n1c3ccccc3)NCC4CCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F14 compound treatment 0.188 -0.0172 -0.43 0.184 -0.0218 -1.03 -1.0371 -0.9261 3124439 ChemDiv3_015260 CCc1ccc2ncc(C(=O)c3ccccc3)c(N4CCOCC4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F15 compound treatment 0.198 -0.00719 -0.18 0.211 0.00517 0.24 0.0442 0.1452 3041533 ChemDiv3_015261 CCC(C)NC(=O)C1CCCN(C1)c2nc(no2)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F16 compound treatment 0.261 0.0558 1.41 0.236 0.0302 1.43 2.0062 1.0 3124440 ChemDiv3_015262 CCOc1ccc(Nc2c(cnc3ccc(OCC)cc23)S(=O)(=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F17 compound treatment 0.194 -0.0112 -0.28 0.189 -0.0168 -0.8 -0.7627 -0.9031 3124441 ChemDiv3_015263 COc1cccc(Nc2nnc(Cc3cccnc3)c4ccccc24)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F18 compound treatment 0.202 -0.00319 -0.08 0.198 -0.00783 -0.37 -0.3188 -0.8413 3041534 ChemDiv3_015264 CCCNC(=O)Cn1nc(C)n2c(cc3cc(C)ccc32)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F19 compound treatment 0.2 -0.00519 -0.13 0.209 0.00317 0.15 0.0131 0.0659 3124442 ChemDiv3_015265 COc1cccc(NC(=O)c2ccc3SCCN(C)c3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F20 compound treatment 0.202 -0.00319 -0.08 0.203 -0.00283 -0.13 -0.1517 -0.9704 3041535 ChemDiv3_015266 CN1CC(=O)N=C1NC(=O)Nc2ccc3SCC(=O)N(C)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F21 compound treatment 0.2 -0.00519 -0.13 0.204 -0.00183 -0.09 -0.154 -0.9798 3124443 ChemDiv3_015267 CCCNC(=O)c1ccc2SCCN(CC)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F22 compound treatment 0.21 0.00481 0.12 0.217 0.0112 0.53 0.4593 0.8479 3124444 ChemDiv3_015268 CC1CCc2nc3sc(NC(=O)Nc4ccccc4C)c(C)c3c(=O)n2CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F23 mock treatment 0.205 -1.88E-4 0.0 0.206 1.67E-4 0.01 0.0022 0.2413 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 F24 mock treatment 0.197 -0.00819 -0.21 0.206 1.67E-4 0.01 -0.1408 -0.6797 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G01 compound treatment 0.212 0.00681 0.17 0.205 -8.33E-4 -0.04 0.0939 0.5316 1720454 ChemDiv3_015269 CCOc1ccc(cc1)C(=O)N2CC(=O)Nc3ccc(C)cc3C2c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G02 compound treatment 0.207 0.00181 0.05 0.207 0.00117 0.06 0.0714 0.9958 3124445 ChemDiv3_015270 COCCN1C(C(C(=O)NC2CCCC2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G03 compound treatment 0.198 -0.00719 -0.18 0.199 -0.00683 -0.32 -0.3569 -0.963 3124446 ChemDiv3_015271 CCCCN(CC)C(=O)C1C(N(CCOC)C(=O)c2ccccc12)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G04 compound treatment 0.207 0.00181 0.05 0.217 0.0112 0.53 0.4057 0.7656 3041536 ChemDiv3_015272 COc1cccc(CNC(=O)c2nnc(CS(=O)(=O)c3ccccc3)o2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G05 compound treatment 0.199 -0.00619 -0.16 0.195 -0.0108 -0.51 -0.4727 -0.8828 1483093 ChemDiv3_015273 Cn1c(CNc2ccc(F)cc2)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G06 compound treatment 0.215 0.00981 0.25 0.206 1.67E-4 0.01 0.181 0.7292 3124447 ChemDiv3_015274 Cc1cc(Nc2ccc(cc2)C(=O)Nc3ccc4OCOc4c3)n5ncnc5n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G07 compound treatment 0.206 8.12E-4 0.02 0.2 -0.00583 -0.28 -0.1805 -0.6526 3124448 ChemDiv3_015275 Cc1ccc(Cl)cc1NC(=O)Cn2cnc3n(C)ncc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G08 compound treatment 0.196 -0.00919 -0.23 0.2 -0.00583 -0.28 -0.3592 -0.9964 3041537 ChemDiv3_015276 COc1cccc(CNS(=O)(=O)c2c(C)nc3sccn3c2=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G09 compound treatment 0.194 -0.0112 -0.28 0.198 -0.00783 -0.37 -0.4619 -0.9912 3124449 ChemDiv3_015277 COC(=O)c1cnn2c(=O)c3CCCc3[nH]c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G10 compound treatment 0.173 -0.0322 -0.81 0.175 -0.0308 -1.46 -1.6061 -0.9621 3041538 ChemDiv3_015278 CCN1CCN(CC1)C(=O)c2cccc(Nc3nc4ccccc4n5nnnc35)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G11 compound treatment 0.202 -0.00319 -0.08 0.194 -0.0118 -0.56 -0.4525 -0.8007 3124450 ChemDiv3_015279 Cc1noc(CCn2c(=O)[nH]c3ccccc3c2=O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G12 compound treatment 0.21 0.00481 0.12 0.207 0.00117 0.06 0.125 0.936 3124451 ChemDiv3_015280 CC1CCN(CC1)c2ccc(NS(=O)(=O)c3c(C)nc4sccn4c3=O)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G13 compound treatment 0.208 0.00281 0.07 0.211 0.00517 0.24 0.223 0.8766 3041539 ChemDiv3_015281 Cn1cnc2cc(NCc3ccccn3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G14 compound treatment 0.21 0.00481 0.12 0.226 0.0202 0.95 0.7602 0.7909 3124452 ChemDiv3_015282 COc1cccc(CNC(=O)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G15 compound treatment 0.185 -0.0202 -0.51 0.184 -0.0218 -1.03 -1.0907 -0.9473 3041540 ChemDiv3_015283 CC1CCCC(NC(=O)C2N(CCc3ccccc3)C(=O)c4ccccc24)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G16 compound treatment 0.203 -0.00219 -0.06 0.206 1.67E-4 0.01 -0.0335 -0.6003 3124453 ChemDiv3_015284 COc1ccc(cc1)N2CCN(CCCNS(=O)(=O)c3c(C)noc3C)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G17 compound treatment 0.202 -0.00319 -0.08 0.197 -0.00883 -0.42 -0.3523 -0.8283 3124454 ChemDiv3_015285 COc1ccc(CN2C(C(=O)NCCCN3CC(C)CC(C)C3)c4ccccc4C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G18 compound treatment 0.193 -0.0122 -0.31 0.197 -0.00883 -0.42 -0.5132 -0.9888 3041541 ChemDiv3_015286 Cc1nn(c2ccc(C)c(C)c2)c3nc(cc(C)c13)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G19 compound treatment 0.182 -0.0232 -0.59 0.19 -0.0158 -0.75 -0.9438 -0.9927 3124455 ChemDiv3_015287 Clc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G20 compound treatment 0.193 -0.0122 -0.31 0.186 -0.0198 -0.94 -0.8809 -0.8925 3041542 ChemDiv3_015288 CCOC(=O)CCc1c(C)nn(c1C)c2ccc3nnc(C)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G21 compound treatment 0.258 0.0528 1.34 0.253 0.0472 2.23 2.5208 0.9699 3124456 ChemDiv3_015289 CCc1cccc(NC(=O)C2C(N(C)C(=O)c3ccccc23)c4cn(C)c5ccccc45)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G22 compound treatment 0.191 -0.0142 -0.36 0.195 -0.0108 -0.51 -0.6158 -0.9848 3041543 ChemDiv3_015290 COc1cccc(NCc2cccc3CN(CC4CCCO4)Cc32)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G23 mock treatment 0.193 -0.0122 -0.31 0.195 -0.0108 -0.51 -0.58 -0.9704 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 G24 mock treatment 0.194 -0.0112 -0.28 0.198 -0.00783 -0.37 -0.4619 -0.9912 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H01 compound treatment 0.211 0.00581 0.15 0.21 0.00417 0.2 0.2432 0.9896 3124457 ChemDiv3_015291 COCCN1Cc2cccc(C(=O)N3CCN(CC3)C4CCCCC4)c2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H02 compound treatment 0.215 0.00981 0.25 0.216 0.0102 0.48 0.5153 0.9527 3124458 ChemDiv3_015292 CCc1cc2n(C)c(cc2s1)C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H03 compound treatment 0.193 -0.0122 -0.31 0.202 -0.00383 -0.18 -0.346 -0.968 3041544 ChemDiv3_015293 CCOC(=O)C1CCCN(C1)C(=O)c2ccc(CS(=O)c3ccccc3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H04 compound treatment 0.202 -0.00319 -0.08 0.202 -0.00383 -0.18 -0.1851 -0.9334 3124701 ChemDiv3_015294 CCCCN(C1CCN(CC1)C(=O)C)C(=O)c2cc3COc4ccccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H05 compound treatment 0.197 -0.00819 -0.21 0.203 -0.00283 -0.13 -0.2411 -0.9778 3041545 ChemDiv3_015295 CC1CCN(CC1)C(=O)c2cc(C)c3c(C)nn(c4ccccc4)c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H06 compound treatment 0.241 0.0358 0.91 0.24 0.0342 1.62 1.7823 0.9626 3124568 ChemDiv3_015296 COc1cccc(Cn2c(=O)n(Cc3ccccc3)c(=O)c4cccnc24)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H07 compound treatment 0.201 -0.00419 -0.11 0.202 -0.00383 -0.18 -0.203 -0.9672 3124569 ChemDiv3_015297 CC1CCN(CC1)C(=O)CCc2c(C)nc3n(C)c(=O)n(C)c(=O)c3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H08 compound treatment 0.222 0.0168 0.43 0.233 0.0272 1.28 1.2087 0.8935 3041546 ChemDiv3_015298 O=C(Cn1ncc2COc3ccccc3-c21)Nc4nccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H09 compound treatment 0.203 -0.00219 -0.06 0.206 1.67E-4 0.01 -0.0335 -0.6003 3124570 ChemDiv3_015299 CN(C)CC(O)c1ccc2cc[nH]c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H10 compound treatment 0.2 -0.00519 -0.13 0.202 -0.00383 -0.18 -0.2209 -0.9874 3041547 ChemDiv3_015300 COc1ccc(cc1)c2noc(n2)N(C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H11 compound treatment 0.202 -0.00319 -0.08 0.198 -0.00783 -0.37 -0.3188 -0.8413 3041694 ChemDiv3_015301 CCS(=O)(=O)N1CCC(=CC1)c2c(C)n(CC(=O)N3CCCC3)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H12 compound treatment 0.251 0.0458 1.16 0.23 0.0242 1.14 1.6268 1.0 3041695 ChemDiv3_015302 CCOc1ccc(NC(=O)CC2Oc3ccccc3NC2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H13 compound treatment 0.198 -0.00719 -0.18 0.204 -0.00183 -0.09 -0.1898 -0.9426 3041696 ChemDiv3_015303 CC(C)NC(=O)CCc1nc2cccnc2n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H14 compound treatment 0.191 -0.0142 -0.36 0.195 -0.0108 -0.51 -0.6158 -0.9848 3041697 ChemDiv3_015304 CCOC(=O)C1CCN(CC1)c2c(cnc3ccc(CC)cc23)C(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H15 compound treatment 0.196 -0.00919 -0.23 0.2 -0.00583 -0.28 -0.3592 -0.9964 3041699 ChemDiv3_015305 C1CCN(C1)c2ncnc3n4CCCCCc4nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H16 compound treatment 0.211 0.00581 0.15 0.2 -0.00583 -0.28 -0.0911 -0.2915 3041700 ChemDiv3_015306 CCOc1ccc(CCNC(=O)C(C)N2C(=O)CC(C)(C)Sc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H17 compound treatment 0.218 0.0128 0.32 0.221 0.0152 0.72 0.736 0.9355 3124571 ChemDiv3_015307 O=C(Cn1nc(Cc2ccncc2)c3ccccc3c1=O)N4CCCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H18 compound treatment 0.201 -0.00419 -0.11 0.202 -0.00383 -0.18 -0.203 -0.9672 3041701 ChemDiv3_015308 CCC(C)NC(=O)CSc1cc(C)nc2c(c(C)nn12)c3ccccc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H19 compound treatment 0.206 8.12E-4 0.02 0.209 0.00317 0.15 0.1204 0.7967 3041759 ChemDiv3_015309 CCNC(=O)c1ccc2SCCN(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H20 compound treatment 0.201 -0.00419 -0.11 0.206 1.67E-4 0.01 -0.0693 -0.6527 3041760 ChemDiv3_015310 CN1C(=O)CSc2ccc(NC(=O)N3CCOCC3)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H21 compound treatment 0.198 -0.00719 -0.18 0.198 -0.00783 -0.37 -0.3903 -0.9463 3041762 ChemDiv3_015311 CCN1CCSc2ccc(cc12)C(=O)NC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H22 compound treatment 0.219 0.0138 0.35 0.222 0.0162 0.76 0.7873 0.937 3041763 ChemDiv3_015312 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)NCc4ccccc4)cc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H23 mock treatment 0.199 -0.00619 -0.16 0.197 -0.00883 -0.42 -0.4059 -0.9102 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 H24 mock treatment 0.202 -0.00319 -0.08 0.204 -0.00183 -0.09 -0.1183 -0.9993 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I01 compound treatment 0.217 0.0118 0.3 0.22 0.0142 0.67 0.6847 0.9338 1630475 ChemDiv3_015313 Brc1ccc2NC(=O)CN(C(c3ccccc3)c2c1)C(=O)CC4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I02 compound treatment 0.199 -0.00619 -0.16 0.199 -0.00683 -0.32 -0.339 -0.9446 3041765 ChemDiv3_015314 NC(=O)c1nnc(Cc2ccc(Cl)cc2Cl)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I03 compound treatment 0.214 0.00881 0.22 0.195 -0.0108 -0.51 -0.2046 -0.3663 3124572 ChemDiv3_015315 COc1ccc(cc1)C2C(C(=O)Nc3cnc4ccccc4c3)c5ccccc5C(=O)N2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I04 compound treatment 0.196 -0.00919 -0.23 0.2 -0.00583 -0.28 -0.3592 -0.9964 3041767 ChemDiv3_015316 OC(CNCCc1ccccc1)Cn2nnnc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I05 compound treatment 0.201 -0.00419 -0.11 0.198 -0.00783 -0.37 -0.3367 -0.8742 3124573 ChemDiv3_015317 CC1CC(C)CN(C1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I06 compound treatment 0.196 -0.00919 -0.23 0.195 -0.0108 -0.51 -0.5264 -0.936 3041769 ChemDiv3_015318 OC(CN1CCN(CC1)c2cccnc2)Cn3nnnc3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I07 compound treatment 0.198 -0.00719 -0.18 0.195 -0.0108 -0.51 -0.4906 -0.9029 3124574 ChemDiv3_015319 Cc1ccc(Cn2cnc3n(C)ncc3c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I08 compound treatment 0.2 -0.00519 -0.13 0.206 1.67E-4 0.01 -0.0872 -0.6634 3041770 ChemDiv3_015320 Cc1nc2sccn2c(=O)c1S(=O)(=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I09 compound treatment 0.197 -0.00819 -0.21 0.202 -0.00383 -0.18 -0.2745 -0.9978 3124575 ChemDiv3_015321 CC(C)CCn1c(=O)c2sccc2n3c(CCCC(=O)O)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I10 compound treatment 0.21 0.00481 0.12 0.202 -0.00383 -0.18 -0.0421 -0.1929 3041772 ChemDiv3_015322 CCc1nn2c(=O)c(c(C)nc2s1)S(=O)(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I11 compound treatment 0.223 0.0178 0.45 0.199 -0.00683 -0.32 0.09 0.1624 3124576 ChemDiv3_015323 Oc1ccccc1C2=NC(NC(C2)c3cccnc3)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I12 compound treatment 0.22 0.0148 0.37 0.231 0.0252 1.19 1.1061 0.8868 3124577 ChemDiv3_015324 CN1c2ccccc2Oc3nnc(NCc4ccccc4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I13 compound treatment 0.211 0.00581 0.15 0.206 1.67E-4 0.01 0.1095 0.7439 3041775 ChemDiv3_015325 CCn1cnc2cc(NCc3ccccn3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I14 compound treatment 0.169 -0.0362 -0.91 0.176 -0.0298 -1.41 -1.6442 -0.978 3124578 ChemDiv3_015326 COc1ccc(CCNc2cc3N(C)c4ccccc4Oc3nn2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I15 compound treatment 0.204 -0.00119 -0.03 0.206 1.67E-4 0.01 -0.0157 -0.5045 3124579 ChemDiv3_015327 CC(CCc1ccccc1)N2C(C(=O)NCCc3ccccc3)c4ccccc4C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I16 compound treatment 0.196 -0.00919 -0.23 0.197 -0.00883 -0.42 -0.4595 -0.9617 3041777 ChemDiv3_015328 CCc1nc2n(ncc2c(=O)n1c3ccc(OC)c(Cl)c3)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I17 compound treatment 0.213 0.00781 0.2 0.225 0.0192 0.91 0.7804 0.8415 3041779 ChemDiv3_015329 Clc1ccc2[nH]c(=O)n(Cc3ccccc3)c(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I18 compound treatment 0.208 0.00281 0.07 0.212 0.00617 0.29 0.2564 0.8545 3124580 ChemDiv3_015330 CCc1ccc(NCc2c(cnn2c3ccccc3)C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I19 compound treatment 0.282 0.0768 1.94 0.262 0.0562 2.66 3.2507 0.9882 3124581 ChemDiv3_015331 CCc1ccc(NC(=O)NCCCN2CCCc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I20 compound treatment 0.198 -0.00719 -0.18 0.196 -0.00983 -0.46 -0.4572 -0.916 3041781 ChemDiv3_015332 Cc1nn(c(C)c1CCC(=O)O)c2ccc3nnc(C)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I21 compound treatment 0.177 -0.0282 -0.71 0.183 -0.0228 -1.08 -1.2672 -0.9797 1362464 ChemDiv3_015333 Cc1ccn2c(NC3CCCC3)c(nc2c1)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I22 compound treatment 0.201 -0.00419 -0.11 0.207 0.00117 0.06 -0.0359 -0.3004 3041783 ChemDiv3_015334 COC(=O)c1cc(NC(=O)c2cccc3CN(Cc4cccnc4)C(=O)c32)cc(c1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I23 mock treatment 0.197 -0.00819 -0.21 0.202 -0.00383 -0.18 -0.2745 -0.9978 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 I24 mock treatment 0.205 -1.88E-4 0.0 0.216 0.0102 0.48 0.3365 0.7001 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J01 compound treatment 0.22 0.0148 0.37 0.214 0.00817 0.39 0.5378 0.9999 3041876 ChemDiv3_015335 COCCN1Cc2cccc(C(=O)N3CCN(CC3)c4ccc(F)cc4)c2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J02 compound treatment 0.21 0.00481 0.12 0.209 0.00317 0.15 0.1919 0.9947 3041817 ChemDiv3_015336 Fc1ccc(NC(=O)CCCn2nc(c3ccccc3)c4cc(Cl)ccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J03 compound treatment 0.191 -0.0142 -0.36 0.203 -0.00283 -0.13 -0.3483 -0.9098 3041819 ChemDiv3_015337 Clc1ccc(CCNC(=O)c2ccc(CS(=O)c3ccc(Cl)cc3)o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J04 compound treatment 0.222 0.0168 0.43 0.218 0.0122 0.58 0.7073 0.9889 3041820 ChemDiv3_015338 CCOC(=O)c1c(NC(=O)CN2C(=O)CCSc3ccccc23)sc4CCCCc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J05 compound treatment 0.198 -0.00719 -0.18 0.197 -0.00883 -0.42 -0.4238 -0.9305 3041821 ChemDiv3_015339 O=C(NCc1ccccc1)c2cnc(nc2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J06 compound treatment 0.22 0.0148 0.37 0.206 1.67E-4 0.01 0.2704 0.7218 3041822 ChemDiv3_015340 Clc1ccc(Cn2c(=O)n(C3CCCCC3)c(=O)c4cccnc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J07 compound treatment 0.34 0.135 3.41 0.334 0.128 6.06 6.6944 0.963 3041824 ChemDiv3_015341 COc1ccc(cc1)c2cc3c(cc(NC(=O)c4ccco4)cc3n2C)S(=O)(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J08 compound treatment 0.201 -0.00419 -0.11 0.205 -8.33E-4 -0.04 -0.1027 -0.9093 3124582 ChemDiv3_015342 CC1CCCCN1CCNC(=O)Cn2ncc3COc4ccccc4-c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J09 compound treatment 0.189 -0.0162 -0.41 0.195 -0.0108 -0.51 -0.6515 -0.9938 3041826 ChemDiv3_015343 CCc1ccc(cc1)N2Cc3ccncc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J10 compound treatment 0.2 -0.00519 -0.13 0.204 -0.00183 -0.09 -0.154 -0.9798 3124583 ChemDiv3_015344 COc1ccc(cc1)c2noc(n2)N(CCC#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J11 compound treatment 0.216 0.0108 0.27 0.219 0.0132 0.62 0.6334 0.9318 3041828 ChemDiv3_015345 COc1ccc(Cl)cc1S(=O)(=O)N2CCC(CC2)c3nnc(o3)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J12 compound treatment 0.2 -0.00519 -0.13 0.197 -0.00883 -0.42 -0.388 -0.8865 3124584 ChemDiv3_015346 O=C(CC1Oc2ccccc2NC1=O)N3CCN(CC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J13 compound treatment 0.217 0.0118 0.3 0.21 0.00417 0.2 0.3505 0.9796 3124585 ChemDiv3_015347 O=C(CCc1nc2cccnc2n1Cc3cccs3)N4CCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J14 compound treatment 0.165 -0.0402 -1.02 0.171 -0.0348 -1.65 -1.8828 -0.9731 3041830 ChemDiv3_015348 COc1ccc2ncc(C(=O)c3ccccc3)c(N4CCCCC4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J15 compound treatment 0.286 0.0808 2.04 0.296 0.0902 4.26 4.4588 0.9433 1181891 ChemDiv3_015349 Cc1ccc(cc1)S(=O)(=O)Nc2nc3ccccc3nc2N4CCN(CC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J16 compound treatment 0.194 -0.0112 -0.28 0.191 -0.0148 -0.7 -0.6958 -0.9203 3041832 ChemDiv3_015350 O=C(NCc1ccco1)C2CCN(CC2)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J17 compound treatment 0.205 -1.88E-4 0.0 0.207 0.00117 0.06 0.0356 0.644 3124586 ChemDiv3_015351 CN(C)CCN(Cc1ccco1)C(=O)Cn2nc(Cc3ccncc3)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J18 compound treatment 0.194 -0.0112 -0.28 0.196 -0.00983 -0.46 -0.5287 -0.9716 3041834 ChemDiv3_015352 OC(=O)CCC(=O)n1ncc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J19 compound treatment 0.199 -0.00619 -0.16 0.194 -0.0118 -0.56 -0.5062 -0.8714 3124587 ChemDiv3_015353 CN1CCSc2ccc(cc12)C(=O)NCCCN3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J20 compound treatment 0.2 -0.00519 -0.13 0.2 -0.00583 -0.28 -0.2877 -0.9423 3124588 ChemDiv3_015354 O=C(Cn1ncc2ccccc12)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J21 compound treatment 0.193 -0.0122 -0.31 0.195 -0.0108 -0.51 -0.58 -0.9704 3041836 ChemDiv3_015355 CCN1CCSc2ccc(cc12)C(=O)NCCCN3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J22 compound treatment 0.219 0.0138 0.35 0.235 0.0292 1.38 1.2219 0.8591 3124589 ChemDiv3_015356 CC1CCC(CC1)NC(=O)Nc2ccc3SCC(=O)N(Cc4ccc(C)cc4)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J23 mock treatment 0.2 -0.00519 -0.13 0.198 -0.00783 -0.37 -0.3546 -0.9026 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 J24 mock treatment 0.21 0.00481 0.12 0.202 -0.00383 -0.18 -0.0421 -0.1929 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K01 compound treatment 0.237 0.0318 0.8 0.255 0.0492 2.32 2.2122 0.8995 3124590 ChemDiv3_015357 O=C(NC1(CCCCC1)C(=O)Nc2ccc3OCOc3c2)/C=C\c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K02 compound treatment 0.206 8.12E-4 0.02 0.2 -0.00583 -0.28 -0.1805 -0.6526 3041839 ChemDiv3_015358 CCCc1nc2nc(C)cc(Cl)n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K03 compound treatment 0.215 0.00981 0.25 0.214 0.00817 0.39 0.4484 0.9771 3041840 ChemDiv3_015359 COc1ccc(cc1)C2C(C(=O)N(C)c3ccc(cc3)C(C)C)c4ccccc4C(=O)N2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K04 compound treatment 0.201 -0.00419 -0.11 0.202 -0.00383 -0.18 -0.203 -0.9672 3124591 ChemDiv3_015360 CC(NCC(O)Cn1nnnc1c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K05 compound treatment 0.215 0.00981 0.25 0.211 0.00517 0.24 0.3481 1.0 3041842 ChemDiv3_015361 C1CCC(CC1)Nc2c(nc3cnccn23)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K06 compound treatment 0.2 -0.00519 -0.13 0.2 -0.00583 -0.28 -0.2877 -0.9423 3124592 ChemDiv3_015362 Cc1nc2sccn2c(=O)c1S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K07 compound treatment 0.243 0.0378 0.96 0.233 0.0272 1.28 1.5841 0.9894 3124593 ChemDiv3_015363 COc1ccccc1CNC(=O)c2ccc3c(=O)[nH]c4c(nnn4c3c2)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K08 compound treatment 0.204 -0.00119 -0.03 0.203 -0.00283 -0.13 -0.1159 -0.8446 3041877 ChemDiv3_015364 CCOC(=O)c1nnc(Cc2ccccc2OC)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K09 compound treatment 0.199 -0.00619 -0.16 0.194 -0.0118 -0.56 -0.5062 -0.8714 3041879 ChemDiv3_015365 Fc1ccc(CNC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K10 compound treatment 0.219 0.0138 0.35 0.22 0.0142 0.67 0.7205 0.9539 3041880 ChemDiv3_015366 C(N1CCc2ccccc2C1)c3nnc(o3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K11 compound treatment 0.203 -0.00219 -0.06 0.203 -0.00283 -0.13 -0.1338 -0.9235 3041881 ChemDiv3_015367 NC1=NC(Cc2ccccc2)CC(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K12 compound treatment 0.21 0.00481 0.12 0.201 -0.00483 -0.23 -0.0755 -0.2918 3041883 ChemDiv3_015368 C(N1CCCCCC1)c2nnc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K13 compound treatment 0.202 -0.00319 -0.08 0.191 -0.0148 -0.7 -0.5528 -0.7832 3041884 ChemDiv3_015369 CCCn1cnc2cc(NCc3ccncc3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K14 compound treatment 0.206 8.12E-4 0.02 0.204 -0.00183 -0.09 -0.0468 -0.525 3041885 ChemDiv3_015370 CCNc1c(NS(=O)(=O)c2ccc(cc2)C3CCCCC3)c(=O)oc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K15 compound treatment 0.196 -0.00919 -0.23 0.205 -8.33E-4 -0.04 -0.1921 -0.8154 3124702 ChemDiv3_015371 CCc1ccc(CN2C(C(=O)NCCc3ccccc3)c4ccccc4C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K16 compound treatment 0.202 -0.00319 -0.08 0.192 -0.0138 -0.65 -0.5194 -0.7883 3041887 ChemDiv3_015372 CN(Cc1ccccc1)C(=O)c2ccc(cc2)N3CCCC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K17 compound treatment 0.185 -0.0202 -0.51 0.187 -0.0188 -0.89 -0.9905 -0.9651 3124703 ChemDiv3_015373 CC(C)(C)C(=O)Cn1c(=O)n(CC2CCC(CC2)C(=O)NCc3ccccc3)c(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K18 compound treatment 0.186 -0.0192 -0.49 0.202 -0.00383 -0.18 -0.4712 -0.9098 3041889 ChemDiv3_015374 OC(=O)C1CCN(CC1)c2nc3ncccc3nc2c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K19 compound treatment 0.202 -0.00319 -0.08 0.205 -8.33E-4 -0.04 -0.0848 -0.9458 3124704 ChemDiv3_015375 CCCN1CCN(CCNC(=O)Nc2ccccc2OC)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K20 compound treatment 0.198 -0.00719 -0.18 0.189 -0.0168 -0.8 -0.6912 -0.8468 3041891 ChemDiv3_015376 N(c1ccccc1)c2cnccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K21 compound treatment 0.173 -0.0322 -0.81 0.173 -0.0328 -1.55 -1.673 -0.9546 3124705 ChemDiv3_015377 C1COc2cc(Nc3c(nc4ccccn34)c5ccccc5)ccc2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K22 compound treatment 0.191 -0.0142 -0.36 0.195 -0.0108 -0.51 -0.6158 -0.9848 3041893 ChemDiv3_015378 O=C(NN1CCOCC1)c2cccc3CN(Cc4cccnc4)C(=O)c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K23 mock treatment 0.202 -0.00319 -0.08 0.198 -0.00783 -0.37 -0.3188 -0.8413 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 K24 mock treatment 0.199 -0.00619 -0.16 0.208 0.00217 0.1 -0.0382 -0.2043 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L01 compound treatment 0.214 0.00881 0.22 0.207 0.00117 0.06 0.1965 0.8563 3124706 ChemDiv3_015379 Fc1ccc(cc1)N2CCN(CC2)C(=O)c3cccc4CN(C5CCCCC5)C(=O)c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L02 compound treatment 0.27 0.0648 1.64 0.255 0.0492 2.32 2.8022 0.9854 3124707 ChemDiv3_015380 Clc1ccc2n(CCCC(=O)NCCc3ccccc3)nc(c4ccccc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L03 compound treatment 0.204 -0.00119 -0.03 0.208 0.00217 0.1 0.0512 0.4797 3041895 ChemDiv3_015381 CC1CC(C)CN(C1)C(=O)c2ccc3S(=O)c4ccccc4C(=O)N(Cc5ccccc5)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L04 compound treatment 0.203 -0.00219 -0.06 0.204 -0.00183 -0.09 -0.1004 -0.9765 3124708 ChemDiv3_015382 COc1ccc(cc1)C2CC(=O)N(CC(=O)N3CCOCC3)c4ccccc4S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L05 compound treatment 0.197 -0.00819 -0.21 0.203 -0.00283 -0.13 -0.2411 -0.9778 3041897 ChemDiv3_015383 O=C(NC1CCCC1)c2cnc(nc2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L06 compound treatment 0.254 0.0488 1.23 0.251 0.0452 2.14 2.3825 0.9661 3124709 ChemDiv3_015384 CCc1ccc(NC(=O)Cn2c(=O)n(C3CCCCC3)c(=O)c4cccnc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L07 compound treatment 0.19 -0.0152 -0.38 0.195 -0.0108 -0.51 -0.6336 -0.9899 3124710 ChemDiv3_015385 COc1cccc(c1)c2cc([nH]n2)C(=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L08 compound treatment 0.21 0.00481 0.12 0.203 -0.00283 -0.13 -0.0087 -0.0479 3041900 ChemDiv3_015386 CN(CCNC(=O)Cn1ncc2COc3ccccc3-c21)C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L09 compound treatment 0.229 0.0238 0.6 0.237 0.0312 1.47 1.4675 0.922 3124711 ChemDiv3_015387 Cc1ccc(C)c(NC(=O)c2nccnc2COC(=O)c3cccc(F)c3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L10 compound treatment 0.245 0.0398 1.01 0.24 0.0342 1.62 1.8539 0.9741 3041902 ChemDiv3_015388 COc1ccc(Nc2nc(no2)c3ccc(OC)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L11 compound treatment 0.203 -0.00219 -0.06 0.202 -0.00383 -0.18 -0.1672 -0.8827 3041943 ChemDiv3_015389 COc1ccc(cc1)c2nnc(o2)C3CCN(CC3)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L12 compound treatment 0.206 8.12E-4 0.02 0.206 1.67E-4 0.01 0.0201 0.9134 3041944 ChemDiv3_015390 CCN(Cc1ccccc1)C(=O)CC2Oc3ccccc3NC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L13 compound treatment 0.219 0.0138 0.35 0.207 0.00117 0.06 0.2859 0.8088 3041946 ChemDiv3_015391 O=C(CCc1nc2cccnc2n1Cc3cccs3)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L14 compound treatment 0.2 -0.00519 -0.13 0.202 -0.00383 -0.18 -0.2209 -0.9874 3041948 ChemDiv3_015392 Cc1ccc(cc1C)C(=O)c2cnc3cc4OCOc4cc3c2N5CCC(CC5)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L15 compound treatment 0.225 0.0198 0.5 0.214 0.00817 0.39 0.6272 0.9917 3041949 ChemDiv3_015393 Cn1cc(c(=O)c2cc(F)ccc12)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L16 compound treatment 0.205 -1.88E-4 0.0 0.196 -0.00983 -0.46 -0.3321 -0.7143 3041950 ChemDiv3_015394 CCC(C(=O)Nc1ccccc1OC)n2c(cc3occc23)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L17 compound treatment 0.209 0.00381 0.1 0.205 -8.33E-4 -0.04 0.0403 0.387 3124712 ChemDiv3_015395 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3SCCN(Cc4ccccc4)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L18 compound treatment 0.218 0.0128 0.32 0.213 0.00717 0.34 0.4686 0.9997 3041952 ChemDiv3_015396 CC1CCN(CC1)c2nnc(NC(=O)c3csc4CCCCc34)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L19 compound treatment 0.205 -1.88E-4 0.0 0.208 0.00217 0.1 0.0691 0.6737 3124713 ChemDiv3_015397 CN1CCSc2ccc(cc12)C(=O)NCCN3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L20 compound treatment 0.198 -0.00719 -0.18 0.2 -0.00583 -0.28 -0.3235 -0.9795 3041955 ChemDiv3_015398 O=C(Cn1ncc2ccccc12)N3CCN(CC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L21 compound treatment 0.22 0.0148 0.37 0.202 -0.00383 -0.18 0.1367 0.3285 3124714 ChemDiv3_015399 COC(CNC(=O)c1ccc2SCCN(Cc3ccc(Cl)cc3)c2c1)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L22 compound treatment 0.215 0.00981 0.25 0.225 0.0192 0.91 0.8161 0.8687 3124715 ChemDiv3_015400 Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)NCCC4=CCCCC4)cc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L23 mock treatment 0.201 -0.00419 -0.11 0.209 0.00317 0.15 0.031 0.169 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 L24 mock treatment 0.207 0.00181 0.05 0.208 0.00217 0.1 0.1048 0.9342 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M01 compound treatment 0.263 0.0578 1.46 0.25 0.0442 2.09 2.5099 0.9848 3041957 ChemDiv3_015401 CN(C(=O)/C=C/c1ccc2OCOc2c1)C3(CCCCC3)C(=O)Nc4c(C)cccc4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M02 compound treatment 0.193 -0.0122 -0.31 0.199 -0.00683 -0.32 -0.4463 -0.9997 3124716 ChemDiv3_015402 OC(CN1CCC(Cc2ccccc2)CC1)CN3CCN(CC3)c4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M03 compound treatment 0.212 0.00681 0.17 0.209 0.00317 0.15 0.2276 0.9976 3124717 ChemDiv3_015403 COc1ccc(cc1)C2C(C(=O)NC(C)C)c3ccccc3C(=O)N2Cc4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M04 compound treatment 0.212 0.00681 0.17 0.215 0.00917 0.43 0.4282 0.9183 3041959 ChemDiv3_015404 COC(=O)c1ccc(NCC(O)Cn2nnnc2c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M05 compound treatment 0.205 -1.88E-4 0.0 0.202 -0.00383 -0.18 -0.1315 -0.7254 3124718 ChemDiv3_015405 CCC(=O)NC(c1nc2ccccc2[nH]1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M06 compound treatment 0.201 -0.00419 -0.11 0.201 -0.00483 -0.23 -0.2364 -0.9389 3041960 ChemDiv3_015406 COC(=O)c1[nH]c2ccccc2c1C(Nc3ccc(cc3)C(=O)O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M07 compound treatment 0.254 0.0488 1.23 0.268 0.0622 2.94 2.9507 0.9257 3124719 ChemDiv3_015407 Cc1ccc2c(c1)sc3ncc(c(=O)n23)S(=O)(=O)c4ccc(F)c(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M08 compound treatment 0.208 0.00281 0.07 0.205 -8.33E-4 -0.04 0.0224 0.2759 3041963 ChemDiv3_015408 Clc1cccc(Cc2nnc(o2)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M09 compound treatment 0.2 -0.00519 -0.13 0.2 -0.00583 -0.28 -0.2877 -0.9423 3124720 ChemDiv3_015409 COc1ccc(CNC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M10 compound treatment 0.205 -1.88E-4 0.0 0.209 0.00317 0.15 0.1025 0.6844 3041965 ChemDiv3_015410 C(C1CCN(Cc2nnc(o2)c3ccccc3)CC1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M11 compound treatment 0.221 0.0158 0.4 0.211 0.00517 0.24 0.4554 0.9721 3124721 ChemDiv3_015411 CC(=O)Nc1ccc(cc1)c2cc(nc3[nH]nc(c4ccccc4)c23)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M12 compound treatment 0.207 0.00181 0.05 0.204 -0.00183 -0.09 -0.0289 -0.2946 3041967 ChemDiv3_015412 CCN(Cc1nnc(o1)c2ccccc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M13 compound treatment 0.212 0.00681 0.17 0.204 -0.00183 -0.09 0.0605 0.3138 3124722 ChemDiv3_015413 O=C(N1CCN(CC1)c2ccccc2)c3cc(on3)C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M14 compound treatment 0.184 -0.0212 -0.54 0.189 -0.0168 -0.8 -0.9415 -0.9814 3042016 ChemDiv3_015414 CCNc1c(NS(=O)(=O)c2cccc(C#N)c2)c(=O)oc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M15 compound treatment 0.211 0.00581 0.15 0.21 0.00417 0.2 0.2432 0.9896 3042017 ChemDiv3_015415 O=C(NCc1cccnc1)C2N(Cc3ccccc3)C(=O)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M16 compound treatment 0.206 8.12E-4 0.02 0.206 1.67E-4 0.01 0.0201 0.9134 3042018 ChemDiv3_015416 Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)c3ccc(cc3)N4CCCC4=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M17 compound treatment 0.188 -0.0172 -0.43 0.193 -0.0128 -0.61 -0.7363 -0.9866 3042020 ChemDiv3_015417 COc1cc2n(CC(=O)N(CC=C)c3ccccc3)c(=O)n(Cc4ccco4)c(=O)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M18 compound treatment 0.203 -0.00219 -0.06 0.199 -0.00683 -0.32 -0.2675 -0.8163 3042021 ChemDiv3_015418 OC(=O)CCc1nnc2ccc(nn12)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M19 compound treatment 0.202 -0.00319 -0.08 0.204 -0.00183 -0.09 -0.1183 -0.9993 3042023 ChemDiv3_015419 Cc1ccc(CNC(=O)NCCN2CCN(CC2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M20 compound treatment 0.202 -0.00319 -0.08 0.2 -0.00583 -0.28 -0.252 -0.8771 3042024 ChemDiv3_015420 CCCC(N1Cc2ccccc2C1=O)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M21 compound treatment 0.246 0.0408 1.03 0.229 0.0232 1.1 1.504 0.9996 3124723 ChemDiv3_015421 CN1C(C(C(=O)Nc2ccc(F)c(Cl)c2)c3ccccc3C1=O)c4c[nH]c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M22 compound treatment 0.199 -0.00619 -0.16 0.205 -8.33E-4 -0.04 -0.1385 -0.8584 3124724 ChemDiv3_015422 COC(CNC(=O)c1cccc2CN(Cc3cccnc3)C(=O)c21)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M23 mock treatment 0.202 -0.00319 -0.08 0.201 -0.00483 -0.23 -0.2186 -0.902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 M24 mock treatment 0.199 -0.00619 -0.16 0.209 0.00317 0.15 -0.0048 -0.022 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N01 compound treatment 0.207 0.00181 0.05 0.188 -0.0178 -0.84 -0.5637 -0.6677 3042027 ChemDiv3_015423 COc1ccc(cc1)N2Cc3cccc(C(=O)NCCC4=CCCCC4)c3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N02 compound treatment 0.188 -0.0172 -0.43 0.197 -0.00883 -0.42 -0.6025 -0.9998 3124725 ChemDiv3_015424 Clc1ccc2n(CCCC(=O)N3CCOCC3)nc(c4ccccc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N03 compound treatment 0.207 0.00181 0.05 0.217 0.0112 0.53 0.4057 0.7656 3042029 ChemDiv3_015425 Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N04 compound treatment 0.243 0.0378 0.96 0.246 0.0402 1.9 2.0187 0.9496 3124726 ChemDiv3_015426 Cc1ccc(cc1)S(=O)(=O)c2cnc(SCC(=O)N3CCCc4ccccc34)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N05 compound treatment 0.202 -0.00319 -0.08 0.202 -0.00383 -0.18 -0.1851 -0.9334 3042031 ChemDiv3_015427 O=C(N1CCCC1)c2cnc(nc2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N06 compound treatment 0.224 0.0188 0.48 0.215 0.00917 0.43 0.6427 0.9989 3124727 ChemDiv3_015428 CC(C)CCn1c(=O)n(Cc2cccc(F)c2)c3ncccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N07 compound treatment 0.204 -0.00119 -0.03 0.199 -0.00683 -0.32 -0.2496 -0.7695 3042033 ChemDiv3_015429 CC(C)N(Cc1nc(no1)c2ccccc2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N08 compound treatment 0.205 -1.88E-4 0.0 0.207 0.00117 0.06 0.0356 0.644 3124973 ChemDiv3_015430 CCCC(CCC)C(=O)N1CCNc2ccccc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N09 compound treatment 0.215 0.00981 0.25 0.208 0.00217 0.1 0.2479 0.9234 3124837 ChemDiv3_015431 Cc1nn2CN(Cc3ccc(Cl)cc3)CNc2c1c4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N10 compound treatment 0.212 0.00681 0.17 0.215 0.00917 0.43 0.4282 0.9183 3042035 ChemDiv3_015432 COc1ccc(cc1)c2noc(n2)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N11 compound treatment 0.202 -0.00319 -0.08 0.205 -8.33E-4 -0.04 -0.0848 -0.9458 3124838 ChemDiv3_015433 COc1ccccc1c2nnc(o2)C3CCN(CC3)C(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N12 compound treatment 0.205 -1.88E-4 0.0 0.206 1.67E-4 0.01 0.0022 0.2413 3042037 ChemDiv3_015434 CC(C)NC(=O)CC1Oc2ccc(Cl)cc2NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N13 compound treatment 0.243 0.0378 0.96 0.262 0.0562 2.66 2.5535 0.9048 3124839 ChemDiv3_015435 CCc1ccc(NC(=O)CCc2nc3cccnc3n2Cc4cccs4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N14 compound treatment 0.221 0.0158 0.4 0.222 0.0162 0.76 0.8231 0.9543 3124840 ChemDiv3_015436 CN1CCN(CC1)c2c(cnc3cc4OCOc4cc23)C(=O)c5ccc(C)c(C)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N15 compound treatment 0.15 -0.0552 -1.4 0.17 -0.0358 -1.69 -2.1844 -0.9954 3042040 ChemDiv3_015437 CCc1ccc(cc1)S(=O)(=O)c2cn(C)c3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N16 compound treatment 0.204 -0.00119 -0.03 0.196 -0.00983 -0.46 -0.3499 -0.7512 3042041 ChemDiv3_015438 COC(=O)c1cc2ccsc2n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N17 compound treatment 0.208 0.00281 0.07 0.209 0.00317 0.15 0.1561 0.9421 3042184 ChemDiv3_015439 O=C(N1CCOCC1)c2ccc3SCCN(Cc4ccccc4)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N18 compound treatment 0.22 0.0148 0.37 0.224 0.0182 0.86 0.8721 0.9308 3042099 ChemDiv3_015440 CN1C(=O)CSc2ccc(NC(=O)Nc3ccc(C)cc3)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N19 compound treatment 0.206 8.12E-4 0.02 0.209 0.00317 0.15 0.1204 0.7967 3042101 ChemDiv3_015441 CCN1CCSc2ccc(cc12)C(=O)NCc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N20 compound treatment 0.2 -0.00519 -0.13 0.203 -0.00283 -0.13 -0.1875 -0.9999 3042102 ChemDiv3_015442 O=C(Cn1ncc2ccccc12)N3CCc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N21 compound treatment 0.212 0.00681 0.17 0.203 -0.00283 -0.13 0.0271 0.1241 3042103 ChemDiv3_015443 COC(CNC(=O)CC1C(=O)N(Cc2ccccc2)C(C)c3nc4ccccc4n13)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N22 compound treatment 0.221 0.0158 0.4 0.231 0.0252 1.19 1.1239 0.8955 3042105 ChemDiv3_015444 Clc1cccc(c1)c2cc(NC(=O)Cn3ncc4ccccc34)on2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N23 mock treatment 0.207 0.00181 0.05 0.206 1.67E-4 0.01 0.038 0.8167 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 N24 mock treatment 0.205 -1.88E-4 0.0 0.203 -0.00283 -0.13 -0.0981 -0.7317 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O01 compound treatment 0.216 0.0108 0.27 0.215 0.00917 0.43 0.4997 0.9753 3042106 ChemDiv3_015445 O=C(NC1CCCC1)C2(CCCCC2)N(Cc3cccs3)C(=O)c4cnccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O02 compound treatment 0.188 -0.0172 -0.43 0.193 -0.0128 -0.61 -0.7363 -0.9866 3042108 ChemDiv3_015446 Clc1ccc(OCC(=O)NCCCN2CCN(CC2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O03 compound treatment 0.208 0.00281 0.07 0.209 0.00317 0.15 0.1561 0.9421 3124841 ChemDiv3_015447 COc1ccc2[nH]c3CCN(C)Cc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O04 compound treatment 0.207 0.00181 0.05 0.213 0.00717 0.34 0.272 0.7955 3042109 ChemDiv3_015448 O=C(NCc1ccccn1)c2nnc(o2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O05 compound treatment 0.197 -0.00819 -0.21 0.205 -8.33E-4 -0.04 -0.1742 -0.8268 3124842 ChemDiv3_015449 COC(=O)CNc1c(nc2ccccn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O06 compound treatment 0.221 0.0158 0.4 0.234 0.0282 1.33 1.2242 0.8806 3124843 ChemDiv3_015450 CCOC(=O)CSC(c1c([nH]c2ccccc12)C(=O)OC)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O07 compound treatment 0.202 -0.00319 -0.08 0.197 -0.00883 -0.42 -0.3523 -0.8283 3042112 ChemDiv3_015451 Cc1ccc(CN2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O08 compound treatment 0.204 -0.00119 -0.03 0.211 0.00517 0.24 0.1515 0.6156 3124844 ChemDiv3_015452 CCOC(=O)Cc1nnc(o1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O09 compound treatment 0.214 0.00881 0.22 0.22 0.0142 0.67 0.6311 0.8942 3042115 ChemDiv3_015453 Cc1ccc(CNC(=O)c2ccc(cc2)N3CCCS3(=O)=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O10 compound treatment 0.189 -0.0162 -0.41 0.195 -0.0108 -0.51 -0.6515 -0.9938 3124845 ChemDiv3_015454 CNc1c(NS(=O)(=O)c2ccc(Cl)cc2)c(=O)oc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O11 compound treatment 0.221 0.0158 0.4 0.208 0.00217 0.1 0.3551 0.8605 3124846 ChemDiv3_015455 COc1ccc(cc1OC)c2cc(nc3[nH]nc(c4ccccc4)c23)C(=O)NCCc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O12 compound treatment 0.213 0.00781 0.2 0.209 0.00317 0.15 0.2455 0.9906 3042117 ChemDiv3_015456 Cc1ccccc1c2nnc(CN3CCCC3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O13 compound treatment 0.192 -0.0132 -0.33 0.191 -0.0148 -0.7 -0.7316 -0.9422 3042119 ChemDiv3_015457 Cc1ccccc1Nc2c(nc3sccn23)c4ccc(O)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O14 compound treatment 0.196 -0.00919 -0.23 0.209 0.00317 0.15 -0.0584 -0.2113 3124847 ChemDiv3_015458 Cc1ccc(CN2CCN(CC(=O)NCc3ccc4OCOc4c3)C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O15 compound treatment 0.212 0.00681 0.17 0.206 1.67E-4 0.01 0.1274 0.7387 3124848 ChemDiv3_015459 O=C(NCc1cccnc1)C2N(C3CCCC3)C(=O)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O16 compound treatment 0.213 0.00781 0.2 0.205 -8.33E-4 -0.04 0.1118 0.5551 3042122 ChemDiv3_015460 COc1ccc(cc1)C2NC(=O)c3[nH]nc(c23)c4cccc(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O17 compound treatment 0.212 0.00681 0.17 0.212 0.00617 0.29 0.3279 0.9685 3124849 ChemDiv3_015461 Cc1cccc(NC(=O)NC2CCCCC2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O18 compound treatment 0.202 -0.00319 -0.08 0.202 -0.00383 -0.18 -0.1851 -0.9334 3124850 ChemDiv3_015462 OC(=O)C(CS(=O)(=O)Cc1ccccc1)N2Cc3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O19 compound treatment 0.203 -0.00219 -0.06 0.2 -0.00583 -0.28 -0.2341 -0.8323 3042124 ChemDiv3_015463 CCc1ccccc1NC(=O)NCCN2CCN(CC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O20 compound treatment 0.211 0.00581 0.15 0.212 0.00617 0.29 0.31 0.9497 3042185 ChemDiv3_015464 CSc1ccc(CCNC(=O)c2cccc3CN(CC4CCCO4)C(=O)c32)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O21 compound treatment 0.213 0.00781 0.2 0.231 0.0252 1.19 0.9809 0.8134 3042187 ChemDiv3_015465 CC1CCCN(C1)C(=O)C2C(N(C)C(=O)c3ccccc23)c4c[nH]c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O22 compound treatment 0.208 0.00281 0.07 0.215 0.00917 0.43 0.3567 0.8123 3042189 ChemDiv3_015466 O=C(N1CCN(Cc2ccccc2)CC1)c3cccc4CN(Cc5cccnc5)C(=O)c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O23 mock treatment 0.202 -0.00319 -0.08 0.204 -0.00183 -0.09 -0.1183 -0.9993 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 O24 mock treatment 0.212 0.00681 0.17 0.209 0.00317 0.15 0.2276 0.9976 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P01 compound treatment 0.21 0.00481 0.12 0.221 0.0152 0.72 0.593 0.8154 3042190 ChemDiv3_015467 FC(F)(F)c1cccc(NC(=O)C2CCC(Cn3c(=O)[nH]c4ccsc4c3=O)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P02 compound treatment 0.208 0.00281 0.07 0.212 0.00617 0.29 0.2564 0.8545 3124851 ChemDiv3_015468 CCOC(=O)C1CCN(CC1)C(=O)CCCn2nc(c3ccccc3)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P03 compound treatment 0.221 0.0158 0.4 0.228 0.0222 1.05 1.0237 0.9127 3042192 ChemDiv3_015469 CCCNC(=O)C1CCN(CC1)c2cc(C)nc3c(c(C)nn23)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P04 compound treatment 0.21 0.00481 0.12 0.21 0.00417 0.2 0.2253 0.9732 3124852 ChemDiv3_015470 O=C(NCc1cccnc1)c2cccc3sc(nc23)N4CCCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P05 compound treatment 0.209 0.00381 0.1 0.21 0.00417 0.2 0.2074 0.9459 3042194 ChemDiv3_015471 CCCNC(=O)c1cnc(nc1)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P06 compound treatment 0.205 -1.88E-4 0.0 0.203 -0.00283 -0.13 -0.0981 -0.7317 3124853 ChemDiv3_015472 CN(C1CCCCC1)C(=O)Cn2ncc3COc4ccccc4-c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P07 compound treatment 0.211 0.00581 0.15 0.208 0.00217 0.1 0.1763 0.9844 3042197 ChemDiv3_015473 CC(=O)N1CCc2cc(ccc12)C(O)CN3CCN(CC3)C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P08 compound treatment 0.239 0.0338 0.85 0.219 0.0132 0.62 1.0446 0.9878 3124854 ChemDiv3_015474 COc1ccc(cc1)c2noc(n2)N3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P09 compound treatment 0.215 0.00981 0.25 0.223 0.0172 0.81 0.7493 0.8829 3124855 ChemDiv3_015475 CCOc1ccc(NC(=O)c2ccnc(c2)N3CCC(CC3)C(=O)N4CCOCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P10 compound treatment 0.205 -1.88E-4 0.0 0.205 -8.33E-4 -0.04 -0.0312 -0.7865 3042199 ChemDiv3_015476 CCN1CCCC1CNCc2c(C(=O)O)n(Cc3ccccc3C)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P11 compound treatment 0.211 0.00581 0.15 0.22 0.0142 0.67 0.5775 0.8422 3124856 ChemDiv3_015477 COc1ccc(cc1)c2nnc(o2)C3CCN(CC3)C(=O)c4c(F)cccc4F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P12 compound treatment 0.201 -0.00419 -0.11 0.201 -0.00483 -0.23 -0.2364 -0.9389 3124857 ChemDiv3_015478 Cc1ccnc(NC(=O)Cn2ncc3COc4ccc(C)cc4-c32)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P13 compound treatment 0.219 0.0138 0.35 0.224 0.0182 0.86 0.8542 0.9214 3042202 ChemDiv3_015479 CC(C)NC(=O)c1cc2CSc3ccccc3-c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P14 compound treatment 0.2 -0.00519 -0.13 0.203 -0.00283 -0.13 -0.1875 -0.9999 3124858 ChemDiv3_015480 CCN1CCN(CC1)c2c(cnc3ccc(C)cc23)C(=O)c4ccc(C)c(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P15 compound treatment 0.216 0.0108 0.27 0.221 0.0152 0.72 0.7003 0.9126 3042204 ChemDiv3_015481 CCc1ccc(cc1)S(=O)(=O)c2cn(CC)c3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P16 compound treatment 0.215 0.00981 0.25 0.222 0.0162 0.76 0.7158 0.8909 3124859 ChemDiv3_015482 CC(C)CCNC(=O)C1CCN(CC1)C(=O)c2cc3sccc3n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P17 compound treatment 0.235 0.0298 0.75 0.243 0.0372 1.76 1.7754 0.9286 3042205 ChemDiv3_015483 O=C(N1CCN(CC1)c2ccccn2)c3ccc4SCCN(Cc5ccccc5)c4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P18 compound treatment 0.204 -0.00119 -0.03 0.201 -0.00483 -0.23 -0.1828 -0.7932 3124860 ChemDiv3_015484 CN1C(=O)CSc2ccc(NC(=O)N3CCc4ccccc34)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P19 compound treatment 0.222 0.0168 0.43 0.266 0.0602 2.84 2.3118 0.8039 3124861 ChemDiv3_015485 CCN1CCSc2ccc(cc12)C(=O)Nc3ccc(CC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P20 compound treatment 0.264 0.0588 1.49 0.269 0.0632 2.99 3.1629 0.9482 3042207 ChemDiv3_015486 Clc1ccc(CNC(=O)Cn2ncc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P21 compound treatment 0.19 -0.0152 -0.38 0.192 -0.0138 -0.65 -0.7339 -0.9678 3124862 ChemDiv3_015487 Cc1ccc(Cl)cc1N2CCN(CCCNC(=O)Cn3ncc4ccsc4c3=O)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P22 compound treatment 0.208 0.00281 0.07 0.215 0.00917 0.43 0.3567 0.8123 3042209 ChemDiv3_015488 CCOC(=O)c1nccn1Cc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P23 mock treatment 0.21 0.00481 0.12 0.232 0.0262 1.24 0.9607 0.7729 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2044 P24 mock treatment 0.227 0.0218 0.55 0.245 0.0392 1.85 1.6992 0.8795 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A01 compound treatment 0.272 0.0632 1.6 0.261 0.0524 2.48 2.8819 0.9775 3042266 ChemDiv3_015489 CCOC(=O)c1nccn1CC(=O)Nc2ccccc2CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A02 compound treatment 0.216 0.00719 0.18 0.202 -0.00658 -0.31 -0.0915 -0.2539 3042268 ChemDiv3_015490 CC1CN(C(=O)N2CCC(CC2)C(=O)O)c3cc(Cl)ccc3O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A03 compound treatment 0.21 0.00119 0.03 0.231 0.0224 1.06 0.7706 0.7268 3042269 ChemDiv3_015491 COc1ccc(cc1)c2n[nH]cc2C(=O)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A04 compound treatment 0.194 -0.0148 -0.37 0.196 -0.0126 -0.59 -0.6853 -0.9751 3042271 ChemDiv3_015492 C(CNc1nc2ccccc2n3nnnc13)CN4CCC(Cc5ccccc5)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A05 compound treatment 0.185 -0.0238 -0.6 0.202 -0.00658 -0.31 -0.6457 -0.9528 3042272 ChemDiv3_015493 COc1ccc(CN2C(=O)c3ccccc3CC2(C)C(=O)NC4CCCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A06 compound treatment 0.224 0.0152 0.38 0.223 0.0144 0.68 0.7535 0.9631 3042273 ChemDiv3_015494 CC1CCC(CC1)NC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A07 compound treatment 0.213 0.00419 0.11 0.224 0.0154 0.73 0.5903 0.8014 3124863 ChemDiv3_015495 O=C(N1CCCCC1)c2nsc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A08 compound treatment 0.215 0.00619 0.16 0.221 0.0124 0.59 0.5258 0.8653 3124864 ChemDiv3_015496 COC(=O)c1ccccc1NC(=O)c2ccc3nc(sc3c2)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A09 compound treatment 0.217 0.00819 0.21 0.214 0.00542 0.26 0.3275 0.9944 3042275 ChemDiv3_015497 O=C(CCC(=O)N1CCc2ccccc2C1)N3CCC(=CC3)c4c[nH]c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A10 compound treatment 0.225 0.0162 0.41 0.222 0.0134 0.63 0.738 0.9775 3124865 ChemDiv3_015498 COc1ccc(Cl)cc1NC(=O)CN2C(=O)CSc3ncccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A11 compound treatment 0.205 -0.00381 -0.1 0.212 0.00342 0.16 0.0461 0.2452 3042277 ChemDiv3_015499 C(Cc1ccccc1)NCc2c[nH]nc2c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A12 compound treatment 0.208 -8.13E-4 -0.02 0.217 0.00842 0.4 0.2669 0.6697 3124974 ChemDiv3_015500 CCOC(=O)N1CCC(CC1)NC(=O)CCCN2C(=O)CSc3nc(C)cc(C)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A13 compound treatment 0.209 1.87E-4 0.0 0.215 0.00642 0.3 0.2179 0.7181 3124975 ChemDiv3_015501 O=C(N1CCOCC1)c2ccc(CN3C(=O)CCn4nccc34)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A14 compound treatment 0.212 0.00319 0.08 0.22 0.0114 0.54 0.4387 0.8038 3042279 ChemDiv3_015502 CCC(Sc1nc2ccncc2[nH]1)C(=O)N(Cc3ccccc3)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A15 compound treatment 0.226 0.0172 0.43 0.217 0.00842 0.4 0.5887 0.999 3124976 ChemDiv3_015503 Cc1ccc(C)n1c2nnc(s2)N3CCCC(C3)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A16 compound treatment 0.219 0.0102 0.26 0.219 0.0104 0.49 0.5304 0.9543 3124977 ChemDiv3_015504 CCN(Cc1ccccc1)C(=O)Cn2cc3CCCCCCc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A17 compound treatment 0.196 -0.0128 -0.32 0.22 0.0114 0.54 0.1527 0.2425 3042281 ChemDiv3_015505 COc1ccc2c(c1)sc3ncc(C(=O)NCC(C)c4ccccc4)c(=O)n23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A18 compound treatment 0.23 0.0212 0.54 0.222 0.0134 0.63 0.8274 0.9965 3124978 ChemDiv3_015506 CNC(=O)C(C)n1c(C)c2cnn(c3ccccc3)c(=O)c2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A19 compound treatment 0.271 0.0622 1.57 0.254 0.0454 2.15 2.63 0.9883 3042283 ChemDiv3_015507 CCOC(=O)c1oc2ccc3OC4(CCCC4)CC(=O)c3c2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A20 compound treatment 0.225 0.0162 0.41 0.23 0.0214 1.01 1.0054 0.9206 3124979 ChemDiv3_015508 OC(=O)c1ccc(s1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A21 compound treatment 0.266 0.0572 1.45 0.244 0.0354 1.67 2.2064 0.9973 3124980 ChemDiv3_015509 CCCNC(=O)c1ccc(cc1)n2c(C)cc3CCCCc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A22 compound treatment 0.234 0.0252 0.64 0.269 0.0604 2.86 2.4699 0.844 3042285 ChemDiv3_015510 Clc1ccccc1NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A23 mock treatment 0.218 0.00919 0.23 0.23 0.0214 1.01 0.8802 0.8473 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 A24 mock treatment 0.242 0.0332 0.84 0.235 0.0264 1.25 1.4764 0.9813 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B01 compound treatment 0.243 0.0342 0.86 0.257 0.0484 2.29 2.2297 0.9113 3124981 ChemDiv3_015511 Cc1ccc(NC(=O)CCS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B02 compound treatment 0.206 -0.00281 -0.07 0.202 -0.00658 -0.31 -0.2703 -0.8469 3042287 ChemDiv3_015512 O=C(Nc1ccccc1)N2CCn3c2nc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B03 compound treatment 0.213 0.00419 0.11 0.214 0.00542 0.26 0.256 0.9236 3124982 ChemDiv3_015513 CN(Cc1ccccc1)C(=O)CCc2c(C)nc3n(nc(C)c3c2C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B04 compound treatment 0.207 -0.00181 -0.05 0.205 -0.00358 -0.17 -0.1521 -0.8673 3042289 ChemDiv3_015514 C(CSc1nc2ccccc2[nH]1)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B05 compound treatment 0.233 0.0242 0.61 0.242 0.0334 1.58 1.5495 0.9147 3124983 ChemDiv3_015515 CCOc1cc(CCn2cnc3c4cc(C)ccc4[nH]c3c2=O)ccc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B06 compound treatment 0.219 0.0102 0.26 0.222 0.0134 0.63 0.6307 0.9212 3124984 ChemDiv3_015516 CCCCC1CCC(CC1)C(=O)Nc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B07 compound treatment 0.207 -0.00181 -0.05 0.211 0.00242 0.11 0.0485 0.3934 1726214 ChemDiv3_015517 CC(C)N(C(=O)CSc1nc2cc(C)ccc2[nH]1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B08 compound treatment 0.241 0.0322 0.81 0.232 0.0234 1.11 1.3583 0.9885 3042346 ChemDiv3_015518 CSc1ncc(Cl)c(n1)C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B09 compound treatment 0.214 0.00519 0.13 0.214 0.00542 0.26 0.2739 0.9516 3042348 ChemDiv3_015519 Cc1ccc(OCCCn2cnc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B10 compound treatment 0.213 0.00419 0.11 0.218 0.00942 0.45 0.3897 0.8515 3042349 ChemDiv3_015520 CCCn1c(SCc2nc(no2)c3ccc(OC)cc3)nnc1c4ccncc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B11 compound treatment 0.249 0.0402 1.02 0.231 0.0224 1.06 1.4679 0.9998 3042351 ChemDiv3_015521 Cc1ccc(Cn2c(CNC(=O)c3ccccc3)nc4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B12 compound treatment 0.206 -0.00281 -0.07 0.202 -0.00658 -0.31 -0.2703 -0.8469 3042352 ChemDiv3_015522 O=C(CCc1nc(no1)c2ccccc2)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B13 compound treatment 0.214 0.00519 0.13 0.22 0.0114 0.54 0.4745 0.8541 3042354 ChemDiv3_015523 Brc1ccc(cc1)C(=O)CCC(=O)Nc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B14 compound treatment 0.197 -0.0118 -0.3 0.206 -0.00258 -0.12 -0.2974 -0.922 3124985 ChemDiv3_015524 Oc1nc(SCc2ccccc2)nc3[nH]cnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B15 compound treatment 0.25 0.0412 1.04 0.234 0.0254 1.2 1.586 0.9975 3124986 ChemDiv3_015525 Cc1cc(C)c2c(CC(=O)Nc3sc4CCCc4c3C(=O)NCC5CCCO5)coc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B16 compound treatment 0.203 -0.00581 -0.15 0.212 0.00342 0.16 0.0104 0.0475 3042356 ChemDiv3_015526 Clc1ccccc1Cn2c(nc3ccccc23)C4CCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B17 compound treatment 0.199 -0.00981 -0.25 0.195 -0.0136 -0.64 -0.6294 -0.9145 3124987 ChemDiv3_015527 CC(C)N(Cc1cc2ccc(C)cc2nc1O)C(=O)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B18 compound treatment 0.214 0.00519 0.13 0.186 -0.0226 -1.07 -0.6621 -0.6156 1188414 ChemDiv3_015528 CCCc1cc(=O)[nH]c(Nc2ccc(CC)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B19 compound treatment 0.205 -0.00381 -0.1 0.202 -0.00658 -0.31 -0.2881 -0.8847 3124988 ChemDiv3_015529 COc1ccc(CNc2nc3[nH]c4CCCc4c(=O)n3n2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B20 compound treatment 0.224 0.0152 0.38 0.222 0.0134 0.63 0.7201 0.9711 1304801 ChemDiv3_015530 Cc1ccc2[nH]c3C(CCCc3c2c1)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B21 compound treatment 0.209 1.87E-4 0.0 0.212 0.00342 0.16 0.1177 0.7275 3124989 ChemDiv3_015531 COc1ccc(cc1)S(=O)(=O)N2CCC(CC2)n3c(=O)[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B22 compound treatment 0.202 -0.00681 -0.17 0.206 -0.00258 -0.12 -0.2081 -0.9857 1180984 ChemDiv3_015532 CC(=O)OC1(CN2CCC1c3ccccc23)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B23 mock treatment 0.207 -0.00181 -0.05 0.208 -5.81E-4 -0.03 -0.0518 -0.97 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 B24 mock treatment 0.24 0.0312 0.79 0.226 0.0174 0.82 1.1398 0.9998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C01 compound treatment 0.209 1.87E-4 0.0 0.216 0.00742 0.35 0.2514 0.7166 3042360 ChemDiv3_015533 CCOC(=O)c1nccn1CC(=O)N(C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C02 compound treatment 0.212 0.00319 0.08 0.21 0.00142 0.07 0.1044 0.9959 3124990 ChemDiv3_015534 CC1CN(C(=O)n2ccnc2)c3ccccc3S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C03 compound treatment 0.204 -0.00481 -0.12 0.202 -0.00658 -0.31 -0.306 -0.9161 3042362 ChemDiv3_015535 COc1ccc(cc1)c2n[nH]cc2C(=O)NCCC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C04 compound treatment 0.185 -0.0238 -0.6 0.19 -0.0186 -0.88 -1.0468 -0.983 3124991 ChemDiv3_015536 CCN(c1ccccc1)c2nc3ccccc3n4nnnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C05 compound treatment 0.194 -0.0148 -0.37 0.203 -0.00558 -0.26 -0.4514 -0.9853 3124992 ChemDiv3_015537 CC1(Cc2ccccc2C(=O)N1C3CCCCC3)C(=O)NC4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C06 compound treatment 0.199 -0.00981 -0.25 0.2 -0.00858 -0.41 -0.4623 -0.9722 3042364 ChemDiv3_015538 CN(Cc1ccccc1)C(=O)C2CCN(CC2)c3nnc(s3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C07 compound treatment 0.236 0.0272 0.69 0.209 4.19E-4 0.02 0.5001 0.7272 3124993 ChemDiv3_015539 COC(=O)c1cc2sccc2n1C(C)C(=O)Nc3cc(Cl)ccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C08 compound treatment 0.187 -0.0218 -0.55 0.187 -0.0216 -1.02 -1.1113 -0.9583 3042365 ChemDiv3_015540 Clc1ccccc1CNC(=O)c2ccc3nc(sc3c2)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C09 compound treatment 0.19 -0.0188 -0.48 0.196 -0.0126 -0.59 -0.7569 -0.9939 3124994 ChemDiv3_015541 CCOc1ccc(CNCc2c[nH]nc2c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C10 compound treatment 0.204 -0.00481 -0.12 0.204 -0.00458 -0.22 -0.2392 -0.9628 3042367 ChemDiv3_015542 Cc1ccc(NC(=O)CN2C(=O)CSc3ncccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C11 compound treatment 0.2 -0.00881 -0.22 0.201 -0.00758 -0.36 -0.4109 -0.9739 3041320 ChemDiv3_015543 COc1ccccc1c2n[nH]cc2CNC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C12 compound treatment 0.186 -0.0228 -0.58 0.199 -0.00958 -0.45 -0.7281 -0.9928 3041237 ChemDiv3_015544 Cc1cccc(CN2C(=O)CSc3nc(C)cc(C)c23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C13 compound treatment 0.192 -0.0168 -0.43 0.196 -0.0126 -0.59 -0.7211 -0.9864 3041239 ChemDiv3_015545 CNC(=O)C1CCCN(C1)c2nn3c(=O)cc(C)nc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C14 compound treatment 0.193 -0.0158 -0.4 0.2 -0.00858 -0.41 -0.5695 -1.0 3041240 ChemDiv3_015546 Cc1cc(NC(=O)NC2CN(C3CCCC3)C(=O)C2)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C15 compound treatment 0.19 -0.0188 -0.48 0.193 -0.0156 -0.74 -0.8571 -0.9776 3041241 ChemDiv3_015547 OC(=O)CN1C(=O)CCCc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C16 compound treatment 0.204 -0.00481 -0.12 0.208 -5.81E-4 -0.03 -0.1054 -0.8454 3041243 ChemDiv3_015548 Cc1ccc(CNC(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C17 compound treatment 0.189 -0.0198 -0.5 0.186 -0.0226 -1.07 -1.109 -0.9405 3041244 ChemDiv3_015549 Cc1ccc(CN(CC(=O)O)Cc2cn(nc2c3cccs3)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C18 compound treatment 0.195 -0.0138 -0.35 0.199 -0.00958 -0.45 -0.5672 -0.9917 3041246 ChemDiv3_015550 Cc1n(CCCC(=O)N2CCCCC2)c(C)c3c(=O)n(ncc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C19 compound treatment 0.21 0.00119 0.03 0.209 4.19E-4 0.02 0.0352 0.9797 3124995 ChemDiv3_015551 Cc1c(oc2ccc3OC4(CCCC4)CC(=O)c3c12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C20 compound treatment 0.192 -0.0168 -0.43 0.19 -0.0186 -0.88 -0.9217 -0.9445 3041247 ChemDiv3_015552 O=C(N1CCOCC1)c2ccc(s2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C21 compound treatment 0.189 -0.0198 -0.5 0.196 -0.0126 -0.59 -0.7747 -0.9964 1621261 ChemDiv3_015553 COC(=O)CN1C(=O)c2cccnc2Oc3ccc(C)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C22 compound treatment 0.19 -0.0188 -0.48 0.197 -0.0116 -0.55 -0.7234 -0.9975 3124996 ChemDiv3_015554 COc1ccc(OC)c(CCNC(=O)CCc2nc3ncccc3c(=O)n2Cc4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C23 mock treatment 0.195 -0.0138 -0.35 0.191 -0.0176 -0.83 -0.8346 -0.9258 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 C24 mock treatment 0.219 0.0102 0.26 0.221 0.0124 0.59 0.5973 0.9316 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D01 compound treatment 0.214 0.00519 0.13 0.213 0.00442 0.21 0.2405 0.9748 3041250 ChemDiv3_015555 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D02 compound treatment 0.202 -0.00681 -0.17 0.2 -0.00858 -0.41 -0.4086 -0.9272 3124997 ChemDiv3_015556 CCNC(=O)C1CCCN1S(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D03 compound treatment 0.242 0.0332 0.84 0.237 0.0284 1.34 1.5433 0.9743 3041252 ChemDiv3_015557 CCOc1ccc(NC(=O)CCc2c(C)nc3n(nc(C)c3c2C)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D04 compound treatment 0.223 0.0142 0.36 0.212 0.00342 0.16 0.3679 0.9352 3124998 ChemDiv3_015558 O=C(NCCSc1nnnn1c2ccccc2)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D05 compound treatment 0.253 0.0442 1.12 0.24 0.0314 1.49 1.8402 0.9901 3041254 ChemDiv3_015559 COc1cc2[nH]c3c(=O)n(Cc4ccc(Cl)cc4)cnc3c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D06 compound treatment 0.221 0.0122 0.31 0.22 0.0114 0.54 0.5996 0.9646 3124999 ChemDiv3_015560 COc1ccc(NC(=O)c2nc(ncc2Cl)S(=O)(=O)C)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D07 compound treatment 0.198 -0.0108 -0.27 0.202 -0.00658 -0.31 -0.4133 -0.9979 3125000 ChemDiv3_015561 C(Cc1ccccc1)SCc2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D08 compound treatment 0.2 -0.00881 -0.22 0.199 -0.00958 -0.45 -0.4778 -0.9466 3041257 ChemDiv3_015562 CSc1ncc(Cl)c(n1)C(=O)NCCc2ccc(cc2)S(=O)(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D09 compound treatment 0.194 -0.0148 -0.37 0.201 -0.00758 -0.36 -0.5182 -0.9998 3125248 ChemDiv3_015563 COCc1nc2ccccc2n1CC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D10 compound treatment 0.207 -0.00181 -0.05 0.207 -0.00158 -0.07 -0.0852 -0.9724 3125109 ChemDiv3_015564 CCn1c(SCc2nc(no2)c3cccs3)nnc1c4ccncc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D11 compound treatment 0.245 0.0362 0.91 0.194 -0.0146 -0.69 0.1596 0.1393 3041259 ChemDiv3_015565 Clc1ccc(Cn2c(CNC(=O)c3ccccc3)nc4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D12 compound treatment 0.197 -0.0118 -0.3 0.2 -0.00858 -0.41 -0.498 -0.9887 3125110 ChemDiv3_015566 CN(C)C(=O)CCc1nc(no1)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D13 compound treatment 0.199 -0.00981 -0.25 0.206 -0.00258 -0.12 -0.2617 -0.9466 3041260 ChemDiv3_015567 CC1=NCCNC2=C1C(N(C2=O)c3ccccc3)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D14 compound treatment 0.195 -0.0138 -0.35 0.199 -0.00958 -0.45 -0.5672 -0.9917 3125111 ChemDiv3_015568 Cc1nnc(SCC(=O)O)nc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D15 compound treatment 0.209 1.87E-4 0.0 0.209 4.19E-4 0.02 0.0174 0.8522 3125112 ChemDiv3_015569 CCOC(=O)c1cc(NC(=O)Nc2ccc(C)cc2C)c(C)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D16 compound treatment 0.203 -0.00581 -0.15 0.206 -0.00258 -0.12 -0.1902 -0.9957 3041262 ChemDiv3_015570 Cc1cccc(OCCn2c(nc3ccccc23)C4CCCO4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D17 compound treatment 0.236 0.0272 0.69 0.249 0.0404 1.91 1.8372 0.9047 3041321 ChemDiv3_015571 COc1ccc2nc(O)c(CN(c3ccccc3)S(=O)(=O)c4ccccc4)cc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D18 compound treatment 0.272 0.0632 1.6 0.258 0.0494 2.34 2.7816 0.9828 3041323 ChemDiv3_015572 CCOc1ccc(Nc2cnnc(Nc3ccc(OCC)cc3)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D19 compound treatment 0.191 -0.0178 -0.45 0.196 -0.0126 -0.59 -0.739 -0.9906 3041325 ChemDiv3_015573 Cc1cc(C)n2nc(Cc3ccccc3)nc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D20 compound treatment 0.186 -0.0228 -0.58 0.195 -0.0136 -0.64 -0.8618 -0.9986 1640163 ChemDiv3_015574 CNC1CCCc2c1n(C)c3ccc(Cl)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D21 compound treatment 0.194 -0.0148 -0.37 0.19 -0.0186 -0.88 -0.8859 -0.9278 3041327 ChemDiv3_015575 Fc1ccc(cc1)c2ccc(=O)[nH]n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D22 compound treatment 0.197 -0.0118 -0.3 0.204 -0.00458 -0.22 -0.3643 -0.9875 1568202 ChemDiv3_015576 Cc1ccc(cc1C)C(O)(C2CN3CCC2CC3)c4ccc(C)c(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D23 mock treatment 0.202 -0.00681 -0.17 0.2 -0.00858 -0.41 -0.4086 -0.9272 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 D24 mock treatment 0.208 -8.13E-4 -0.02 0.208 -5.81E-4 -0.03 -0.0339 -0.9898 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E01 compound treatment 0.212 0.00319 0.08 0.213 0.00442 0.21 0.2047 0.9142 3125113 ChemDiv3_015577 Clc1ccccc1CNC(=O)CCCN2C(=O)c3ccccc3Sc4ncccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E02 compound treatment 0.207 -0.00181 -0.05 0.211 0.00242 0.11 0.0485 0.3934 3041329 ChemDiv3_015578 COc1cccc(CNC(=O)c2ccc(cc2)N3CCCC3=O)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E03 compound treatment 0.25 0.0412 1.04 0.232 0.0234 1.11 1.5192 0.9995 3125114 ChemDiv3_015579 CC(NC(=O)Nc1cccc(C)c1C)c2c(C)c(C)sc2n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E04 compound treatment 0.195 -0.0138 -0.35 0.2 -0.00858 -0.41 -0.5338 -0.9972 3041331 ChemDiv3_015580 O=C1CCCN1CCCNc2nc3ccccc3n4nnnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E05 compound treatment 0.202 -0.00681 -0.17 0.206 -0.00258 -0.12 -0.2081 -0.9857 3125115 ChemDiv3_015581 CC(C)N1CCC2(CC1)NC(=O)c3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E06 compound treatment 0.203 -0.00581 -0.15 0.21 0.00142 0.07 -0.0565 -0.3495 3125116 ChemDiv3_015582 O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E07 compound treatment 0.206 -0.00281 -0.07 0.214 0.00542 0.26 0.1309 0.4922 3041333 ChemDiv3_015583 COC(=O)c1cc2sccc2n1C(C)C(=O)N(C)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E08 compound treatment 0.256 0.0472 1.19 0.221 0.0124 0.59 1.2587 0.9467 3125117 ChemDiv3_015584 COc1cc(OC)c(NC(=O)c2ccc3nc(sc3c2)N4CCOCC4)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E09 compound treatment 0.173 -0.0358 -0.91 0.183 -0.0256 -1.21 -1.4953 -0.9898 3041335 ChemDiv3_015585 Cc1oc(nc1CSc2ccc(Cl)cc2)c3ccc(cc3)C(=O)NCCN4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E10 compound treatment 0.201 -0.00781 -0.2 0.203 -0.00558 -0.26 -0.3262 -0.9898 3125118 ChemDiv3_015586 Cc1ccc(C)c(c1)N2CCN(CCCNC(=O)CN3C(=O)CSc4ncccc34)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E11 compound treatment 0.202 -0.00681 -0.17 0.204 -0.00458 -0.22 -0.2749 -0.9936 3125119 ChemDiv3_015587 COc1ccccc1c2n[nH]cc2CNCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E12 compound treatment 0.193 -0.0158 -0.4 0.199 -0.00958 -0.45 -0.6029 -0.9981 3041337 ChemDiv3_015588 CN(C(=O)Cn1c(SCc2ccc(C)cc2)nc3ccncc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E13 compound treatment 0.212 0.00319 0.08 0.209 4.19E-4 0.02 0.071 0.8555 3125120 ChemDiv3_015589 CCOC(=O)C1CCN(CC1)c2nnc(s2)N3C(=O)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E14 compound treatment 0.206 -0.00281 -0.07 0.2 -0.00858 -0.41 -0.3371 -0.8186 3125121 ChemDiv3_015590 CCc1cccc(NC(=O)NC2CN(C3CCCC3)C(=O)C2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E15 compound treatment 0.216 0.00719 0.18 0.22 0.0114 0.54 0.5102 0.8957 3041339 ChemDiv3_015591 Cc1ccc(cc1)c2cn3nc(sc3n2)N4CCCC(C4)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E16 compound treatment 0.202 -0.00681 -0.17 0.197 -0.0116 -0.55 -0.5089 -0.8867 3125122 ChemDiv3_015592 Cc1cc(=O)n2nc(sc2n1)N3CCCC(C3)C(=O)N4CCN(CC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E17 compound treatment 0.199 -0.00981 -0.25 0.195 -0.0136 -0.64 -0.6294 -0.9145 3125123 ChemDiv3_015593 O=C(NCCCN1CCCC1=O)c2ccc(Cn3c(SCc4ccccc4)nc5ccncc35)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E18 compound treatment 0.198 -0.0108 -0.27 0.202 -0.00658 -0.31 -0.4133 -0.9979 3041341 ChemDiv3_015594 CCOC(=O)C1CCN(CC1)C(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E19 compound treatment 0.199 -0.00981 -0.25 0.198 -0.0106 -0.5 -0.5291 -0.9477 3041343 ChemDiv3_015595 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E20 compound treatment 0.282 0.0732 1.85 0.267 0.0584 2.76 3.2612 0.981 3125124 ChemDiv3_015596 COc1ccccc1NC(=O)c2ccc(s2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E21 compound treatment 0.234 0.0252 0.64 0.22 0.0114 0.54 0.832 0.9966 3041406 ChemDiv3_015597 O=C(NC1CC1)Nc2ccc3Sc4ccccc4C(=O)N(Cc5ccccc5)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E22 compound treatment 0.248 0.0392 0.99 0.243 0.0344 1.63 1.8511 0.9717 3125125 ChemDiv3_015598 CC1CCN(CC1)C(=O)c2cc3CSc4cc(Cl)ccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E23 mock treatment 0.195 -0.0138 -0.35 0.196 -0.0126 -0.59 -0.6675 -0.9678 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 E24 mock treatment 0.212 0.00319 0.08 0.215 0.00642 0.3 0.2716 0.8649 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F01 compound treatment 0.217 0.00819 0.21 0.228 0.0194 0.92 0.7955 0.8453 3041408 ChemDiv3_015599 CCCN(CCC)C(=O)CCc1c(C)nc2n(nc(C)c2c1C)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F02 compound treatment 0.207 -0.00181 -0.05 0.206 -0.00258 -0.12 -0.1187 -0.9106 3125126 ChemDiv3_015600 CCOC(=O)c1oc2ccccc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F03 compound treatment 0.206 -0.00281 -0.07 0.204 -0.00458 -0.22 -0.2034 -0.8924 3125127 ChemDiv3_015601 CCN1Cc2cccc(C(=O)Nc3ccc(CC)cc3)c2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F04 compound treatment 0.217 0.00819 0.21 0.218 0.00942 0.45 0.4612 0.9393 3041263 ChemDiv3_015602 C(c1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F05 compound treatment 0.237 0.0282 0.71 0.23 0.0214 1.01 1.2199 0.9852 3041265 ChemDiv3_015603 CC/1=NN(C(=O)\C1=C\c2cn(CC(O)CN3CCCCC3)c4ccccc24)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F06 compound treatment 0.215 0.00619 0.16 0.217 0.00842 0.4 0.3921 0.9168 3041267 ChemDiv3_015604 COc1ccc(CCNC(=O)c2nc(ncc2Cl)S(=O)(=O)C)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F07 compound treatment 0.203 -0.00581 -0.15 0.209 4.19E-4 0.02 -0.0899 -0.6062 3041268 ChemDiv3_015605 CC(C)C(=O)NCCCc1nc2ccccc2n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F08 compound treatment 0.227 0.0182 0.46 0.247 0.0384 1.82 1.6094 0.859 3041270 ChemDiv3_015606 CCCSc1ncc(Cl)c(n1)C(=O)Nc2ccc(cc2)S(=O)(=O)Nc3nccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F09 compound treatment 0.203 -0.00581 -0.15 0.201 -0.00758 -0.36 -0.3573 -0.9225 3041271 ChemDiv3_015607 COCc1nc2ccccc2n1C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F10 compound treatment 0.209 1.87E-4 0.0 0.211 0.00242 0.11 0.0842 0.7358 3041273 ChemDiv3_015608 Cn1c(SCc2nc(no2)c3cccs3)nnc1c4ccncc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F11 compound treatment 0.208 -8.13E-4 -0.02 0.208 -5.81E-4 -0.03 -0.0339 -0.9898 3125128 ChemDiv3_015609 CCC(=O)NCCCc1nc2ccccc2n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F12 compound treatment 0.203 -0.00581 -0.15 0.204 -0.00458 -0.22 -0.257 -0.9822 3041275 ChemDiv3_015610 CCN(CC)C(=O)CCc1nc(no1)c2cccc(OC)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F13 compound treatment 0.214 0.00519 0.13 0.22 0.0114 0.54 0.4745 0.8541 3125129 ChemDiv3_015611 COC(=O)c1cc(c2cccc(OC)c2)c3c(=O)[nH]c(=O)n(C)c3n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F14 compound treatment 0.204 -0.00481 -0.12 0.201 -0.00758 -0.36 -0.3394 -0.8969 3125130 ChemDiv3_015612 COCCN1CCn2c(C1)nc3cc(Nc4nnc(C)c5ccccc45)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F15 compound treatment 0.22 0.0112 0.28 0.213 0.00442 0.21 0.3477 0.9889 3041277 ChemDiv3_015613 CCOC(=O)c1c(C)[nH]c(NC(=O)Nc2nnc(CC)s2)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F16 compound treatment 0.216 0.00719 0.18 0.219 0.0104 0.49 0.4768 0.9081 3125131 ChemDiv3_015614 C(N1CCCc2ccccc12)c3nnc(o3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F17 compound treatment 0.212 0.00319 0.08 0.21 0.00142 0.07 0.1044 0.9959 3041279 ChemDiv3_015615 CCCCN(Cc1cc2cc(OC)ccc2nc1O)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F18 compound treatment 0.205 -0.00381 -0.1 0.204 -0.00458 -0.22 -0.2213 -0.9336 1604125 ChemDiv3_015616 OC(c1ccccc1)c2ccc3n4CCNC5CCCc(c54)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F19 compound treatment 0.202 -0.00681 -0.17 0.205 -0.00358 -0.17 -0.2415 -1.0 3041281 ChemDiv3_015617 COC(=O)Cc1c(C)[nH]c2ncnn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F20 compound treatment 0.197 -0.0118 -0.3 0.199 -0.00958 -0.45 -0.5314 -0.9796 3125132 ChemDiv3_015618 CCN(CC)CCNC1=NCCn2c1cc3cc(OC)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F21 compound treatment 0.211 0.00219 0.06 0.213 0.00442 0.21 0.1868 0.8645 3041283 ChemDiv3_015619 O=S(=O)(N1CCC(CC1)N2CCCCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F22 compound treatment 0.206 -0.00281 -0.07 0.205 -0.00358 -0.17 -0.17 -0.9258 3125133 ChemDiv3_015620 OC1C(Cc2ccccc2)N3CCC1c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F23 mock treatment 0.201 -0.00781 -0.2 0.206 -0.00258 -0.12 -0.2259 -0.9732 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 F24 mock treatment 0.213 0.00419 0.11 0.214 0.00542 0.26 0.256 0.9236 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G01 compound treatment 0.204 -0.00481 -0.12 0.194 -0.0146 -0.69 -0.5734 -0.8193 3125134 ChemDiv3_015621 O=C(CCN1C(=O)c2ccccc2Sc3ncccc13)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G02 compound treatment 0.203 -0.00581 -0.15 0.208 -5.81E-4 -0.03 -0.1233 -0.8249 3041285 ChemDiv3_015622 CCOC(=O)Cn1c(cc2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G03 compound treatment 0.201 -0.00781 -0.2 0.199 -0.00958 -0.45 -0.4599 -0.9308 3125135 ChemDiv3_015623 Cc1nn(CCCC(=O)NCCc2ccccc2)c(=O)c3nccn13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G04 compound treatment 0.205 -0.00381 -0.1 0.205 -0.00358 -0.17 -0.1878 -0.9644 3041287 ChemDiv3_015624 O=S(=O)(N1CCOCC1)c2ccc(Nc3nc4ccccc4n5nnnc35)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G05 compound treatment 0.235 0.0262 0.66 0.218 0.00942 0.45 0.783 0.9814 3125136 ChemDiv3_015625 COc1ccccc1NC(=O)Nc2nnc(s2)N3CC(C)CC(C)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G06 compound treatment 0.221 0.0122 0.31 0.215 0.00642 0.3 0.4325 1.0 3125249 ChemDiv3_015626 CCc1ccccc1NC(=O)C2CCCN(C2)c3nnc(s3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G07 compound treatment 0.196 -0.0128 -0.32 0.193 -0.0156 -0.74 -0.7499 -0.9319 3041344 ChemDiv3_015627 COC(=O)c1cc2sccc2n1C(C)C(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G08 compound treatment 0.207 -0.00181 -0.05 0.219 0.0104 0.49 0.3159 0.6386 3041346 ChemDiv3_015628 Cc1cc(NC(=O)c2ccc3nc(sc3c2)N4CCOCC4)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G09 compound treatment 0.202 -0.00681 -0.17 0.205 -0.00358 -0.17 -0.2415 -1.0 3041347 ChemDiv3_015629 C(NCc1c[nH]nc1c2ccccc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G10 compound treatment 0.206 -0.00281 -0.07 0.205 -0.00358 -0.17 -0.17 -0.9258 3041349 ChemDiv3_015630 O=C(CCCN1C(=O)CSc2ncccc12)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G11 compound treatment 0.23 0.0212 0.54 0.227 0.0184 0.87 0.9945 0.9728 3041351 ChemDiv3_015631 CCc1ccc(NC(=O)N2CCc3cc(ccc23)S(=O)(=O)N4CCC(C)CC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G12 compound treatment 0.199 -0.00981 -0.25 0.198 -0.0106 -0.5 -0.5291 -0.9477 3041352 ChemDiv3_015632 CN(C(=O)Cn1c(SCc2ccccc2F)nc3ccncc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G13 compound treatment 0.202 -0.00681 -0.17 0.204 -0.00458 -0.22 -0.2749 -0.9936 3125250 ChemDiv3_015633 CCOc1ccccc1CNC(=O)c2ccc3SCCN(C)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G14 compound treatment 0.178 -0.0308 -0.78 0.188 -0.0206 -0.97 -1.2388 -0.9939 3125251 ChemDiv3_015634 COc1cccc(Cn2c(SCc3ccc(cc3)C(=O)NCc4ccccn4)nc5ccncc25)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G15 compound treatment 0.219 0.0102 0.26 0.211 0.00242 0.11 0.263 0.9332 3041354 ChemDiv3_015635 COC(=O)c1cnc2sc3ccccc3n2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G16 compound treatment 0.201 -0.00781 -0.2 0.197 -0.0116 -0.55 -0.5268 -0.9051 3041355 ChemDiv3_015636 Cc1cc(=O)n2nc(sc2n1)N3CCCC3C(=O)Nc4cccc(F)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G17 compound treatment 0.191 -0.0178 -0.45 0.191 -0.0176 -0.83 -0.9061 -0.9586 3125252 ChemDiv3_015637 OC(=O)c1ccc(Cn2c(SCc3ccccc3F)nc4ccncc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G18 compound treatment 0.207 -0.00181 -0.05 0.2 -0.00858 -0.41 -0.3192 -0.782 3125253 ChemDiv3_015638 Cc1n(Cc2ccc(Cl)cc2)c(C)c3c(=O)n(CC(=O)N4CCc5ccccc45)ncc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G19 compound treatment 0.195 -0.0138 -0.35 0.205 -0.00358 -0.17 -0.3666 -0.9447 3041357 ChemDiv3_015639 CC1(C)Oc2ccc(OCC(=O)O)cc2C=C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G20 compound treatment 0.209 1.87E-4 0.0 0.203 -0.00558 -0.26 -0.1832 -0.6943 3125254 ChemDiv3_015640 Cc1nc2nc(CNC(=O)OC(C)(C)C)nn2c(C)c1CCC(=O)Nc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G21 compound treatment 0.206 -0.00281 -0.07 0.204 -0.00458 -0.22 -0.2034 -0.8924 3041359 ChemDiv3_015641 CCOC(=O)c1cc(C)n(c1C)c2ccc(C)c(C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G22 compound treatment 0.255 0.0462 1.17 0.246 0.0374 1.77 2.0766 0.9797 3041361 ChemDiv3_015642 CCN(Cc1ccccc1)C(=O)c2cc3CSc4cc(Cl)ccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G23 mock treatment 0.205 -0.00381 -0.1 0.198 -0.0106 -0.5 -0.4218 -0.8281 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 G24 mock treatment 0.2 -0.00881 -0.22 0.2 -0.00858 -0.41 -0.4444 -0.9602 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H01 compound treatment 0.163 -0.0458 -1.16 0.185 -0.0236 -1.11 -1.6073 -0.9998 3125255 ChemDiv3_015643 COc1cccc(c1)N(Cc2ccc(C)cc2)C3=NC4CS(=O)(=O)CC4S3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H02 compound treatment 0.207 -0.00181 -0.05 0.201 -0.00758 -0.36 -0.2858 -0.7911 3125256 ChemDiv3_015644 COc1ccc(NC(=O)N2CCc3cc(OC)c(OC)cc3C2c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H03 compound treatment 0.207 -0.00181 -0.05 0.204 -0.00458 -0.22 -0.1855 -0.8382 3041363 ChemDiv3_015645 CCN1Cc2cccc(CNc3ccc(CC)cc3)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H04 compound treatment 0.234 0.0252 0.64 0.232 0.0234 1.11 1.2331 0.9655 3125257 ChemDiv3_015646 O=C(CCC1CCCC1)Nc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H05 compound treatment 0.206 -0.00281 -0.07 0.202 -0.00658 -0.31 -0.2703 -0.8469 3041365 ChemDiv3_015647 CCc1ccccc1N2CC(CC2=O)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H06 compound treatment 0.217 0.00819 0.21 0.217 0.00842 0.4 0.4278 0.9536 3125258 ChemDiv3_015648 CC(C)c1ccc(CN(C2CCS(=O)(=O)C2)C(=O)c3nc(ncc3Cl)S(=O)(=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H07 compound treatment 0.275 0.0662 1.67 0.265 0.0564 2.67 3.0692 0.9748 3041367 ChemDiv3_015649 CSc1nc2ccccc2n1Cc3ccc(cc3)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H08 compound treatment 0.252 0.0432 1.09 0.246 0.0374 1.77 2.0229 0.9731 3125259 ChemDiv3_015650 CCCSc1ncc(Cl)c(n1)C(=O)Nc2nc(C)c(s2)C(=O)OCC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H09 compound treatment 0.197 -0.0118 -0.3 0.198 -0.0106 -0.5 -0.5649 -0.9696 3041369 ChemDiv3_015651 CCCCn1c(COC)nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H10 compound treatment 0.209 1.87E-4 0.0 0.205 -0.00358 -0.17 -0.1163 -0.687 3125260 ChemDiv3_015652 Cc1nnc(SCc2nc(no2)c3ccc(Cl)cc3)n1c4ccc(C)c(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H11 compound treatment 0.204 -0.00481 -0.12 0.207 -0.00158 -0.07 -0.1389 -0.9726 3041371 ChemDiv3_015653 Clc1ccc(cc1)C(=O)Cn2cnc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H12 compound treatment 0.193 -0.0158 -0.4 0.2 -0.00858 -0.41 -0.5695 -1.0 3041410 ChemDiv3_015654 CNC(=O)CCc1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H13 compound treatment 0.191 -0.0178 -0.45 0.198 -0.0106 -0.5 -0.6721 -0.9986 3041411 ChemDiv3_015655 Clc1ccc(cc1)c2ncnc3c(C#N)c4ccccn4c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H14 compound treatment 0.195 -0.0138 -0.35 0.202 -0.00658 -0.31 -0.4669 -0.9983 3041413 ChemDiv3_015656 CC(=O)NCCc1nc2cc(NC(=O)C)ccc2n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H15 compound treatment 0.243 0.0342 0.86 0.212 0.00342 0.16 0.7255 0.825 3041414 ChemDiv3_015657 CCCNC(=O)Nc1[nH]c(C)c(C(=O)OCC)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H16 compound treatment 0.2 -0.00881 -0.22 0.202 -0.00658 -0.31 -0.3775 -0.9866 3041416 ChemDiv3_015658 O=c1oc2ccccc2n1Cc3nnc(o3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H17 compound treatment 0.2 -0.00881 -0.22 0.205 -0.00358 -0.17 -0.2772 -0.9908 3041417 ChemDiv3_015659 CCCCN(Cc1cc2cc(OC)ccc2nc1O)C(=O)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H18 compound treatment 0.197 -0.0118 -0.3 0.197 -0.0116 -0.55 -0.5983 -0.9594 3041419 ChemDiv3_015660 COc1ccc2n3CCN=C4N(C)CCc(c43)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H19 compound treatment 0.211 0.00219 0.06 0.214 0.00542 0.26 0.2203 0.8404 3041420 ChemDiv3_015661 O=C(Nc1ccc2n3CCN(Cc3nc2c1)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H20 compound treatment 0.197 -0.0118 -0.3 0.205 -0.00358 -0.17 -0.3309 -0.9638 3041422 ChemDiv3_015662 COc1ccc2n3CCN4CCN=C4c3cc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H21 compound treatment 0.22 0.0112 0.28 0.22 0.0114 0.54 0.5817 0.9545 3125261 ChemDiv3_015663 Cc1[nH]c2ccc(CNC(=O)Nc3ccc(F)cc3F)cc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H22 compound treatment 0.195 -0.0138 -0.35 0.2 -0.00858 -0.41 -0.5338 -0.9972 3125262 ChemDiv3_015664 Clc1ccccc1OCC(=O)N(C2CN3CCC2CC3)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H23 mock treatment 0.207 -0.00181 -0.05 0.199 -0.00958 -0.45 -0.3527 -0.7747 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 H24 mock treatment 0.197 -0.0118 -0.3 0.195 -0.0136 -0.64 -0.6651 -0.9394 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I01 compound treatment 0.206 -0.00281 -0.07 0.199 -0.00958 -0.45 -0.3705 -0.8082 3041425 ChemDiv3_015665 COC(=O)c1cc2sccc2n1CC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I02 compound treatment 0.201 -0.00781 -0.2 0.2 -0.00858 -0.41 -0.4265 -0.9453 3125263 ChemDiv3_015666 COc1ccc(cc1)c2noc(n2)N(C)CC(=O)N3CCN(CC3)c4ccccc4OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I03 compound treatment 0.205 -0.00381 -0.1 0.205 -0.00358 -0.17 -0.1878 -0.9644 3041427 ChemDiv3_015667 Cc1nn(CCCC(=O)NC2CCCC2)c(=O)c3nccn13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I04 compound treatment 0.216 0.00719 0.18 0.22 0.0114 0.54 0.5102 0.8957 3125264 ChemDiv3_015668 C(CC1=CCCCC1)Nc2nc3ccccc3n4nnnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I05 compound treatment 0.202 -0.00681 -0.17 0.191 -0.0176 -0.83 -0.7095 -0.8359 3125265 ChemDiv3_015669 COc1ccccc1NC(=O)Nc2nnc(s2)N3CCCCC3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I06 compound treatment 0.223 0.0142 0.36 0.22 0.0114 0.54 0.6354 0.9803 3041429 ChemDiv3_015670 O=C(NCCc1ccccc1)C2CCCN(C2)c3nnc(s3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I07 compound treatment 0.211 0.00219 0.06 0.208 -5.81E-4 -0.03 0.0197 0.319 3125266 ChemDiv3_015671 COC(=O)c1cc2sccc2n1C(C)C(=O)Nc3ccccc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I08 compound treatment 0.2 -0.00881 -0.22 0.211 0.00242 0.11 -0.0767 -0.3062 3041432 ChemDiv3_015672 O=C(N1CCCC1)c2ccc3nc(sc3c2)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I09 compound treatment 0.193 -0.0158 -0.4 0.204 -0.00458 -0.22 -0.4358 -0.9585 3125267 ChemDiv3_015673 Fc1cccc(CNCc2c[nH]nc2c3ccc(Br)cc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I10 compound treatment 0.202 -0.00681 -0.17 0.202 -0.00658 -0.31 -0.3418 -0.9611 3041434 ChemDiv3_015674 O=C(CCCN1C(=O)CSc2ncccc12)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I11 compound treatment 0.21 0.00119 0.03 0.207 -0.00158 -0.07 -0.0316 -0.3925 3125268 ChemDiv3_015675 COc1ccccc1c2n[nH]cc2CNCc3ccccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I12 compound treatment 0.207 -0.00181 -0.05 0.212 0.00342 0.16 0.0819 0.4874 3125269 ChemDiv3_015676 CCC1CCCCN1C(=O)Cn2c(SCc3cccc(Cl)c3)nc4ccncc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I13 compound treatment 0.191 -0.0178 -0.45 0.196 -0.0126 -0.59 -0.739 -0.9906 3041471 ChemDiv3_015677 COc1ccc(cc1)c2cn3nc(sc3n2)N4CCC(CC4)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I14 compound treatment 0.174 -0.0348 -0.88 0.186 -0.0226 -1.07 -1.3772 -0.9954 3041473 ChemDiv3_015678 CN(Cc1ccccc1)C(=O)c2ccc(CSc3nc4ccncc4n3Cc5ccccc5)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I15 compound treatment 0.213 0.00419 0.11 0.223 0.0144 0.68 0.5569 0.8073 3041474 ChemDiv3_015679 Cn1c(SCc2ccc(F)cc2)nc3ccc(cc13)C(=O)N4CCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I16 compound treatment 0.203 -0.00581 -0.15 0.204 -0.00458 -0.22 -0.257 -0.9822 3041475 ChemDiv3_015680 COc1ccccc1CNC(=O)C2CCCN2c3nn4c(=O)cc(C)nc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I17 compound treatment 0.206 -0.00281 -0.07 0.206 -0.00258 -0.12 -0.1365 -0.967 3041477 ChemDiv3_015681 CC1=C(c2ccc(C)cc2)S(=O)(=O)N(CC(=O)N3CCN(CC3)c4ccccn4)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I18 compound treatment 0.221 0.0122 0.31 0.226 0.0174 0.82 0.8002 0.9101 3125270 ChemDiv3_015682 Cc1n(Cc2ccc(Cl)cc2)c(C)c3c(=O)n(CC(=O)NC4CCCc5ccccc45)ncc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I19 compound treatment 0.195 -0.0138 -0.35 0.176 -0.0326 -1.54 -1.336 -0.846 3041478 ChemDiv3_015683 CCOC(=O)C1=CNc2ccccc2S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I20 compound treatment 0.198 -0.0108 -0.27 0.205 -0.00358 -0.17 -0.313 -0.9734 3041480 ChemDiv3_015684 COc1ccc(OC)c(CNC(=O)CN2Cc3ccccc3C2=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I21 compound treatment 0.251 0.0422 1.07 0.258 0.0494 2.34 2.4062 0.9369 3125271 ChemDiv3_015685 COC(=O)c1ccc(c2ccco2)n1CC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I22 compound treatment 0.153 -0.0558 -1.41 0.15 -0.0586 -2.77 -2.956 -0.9511 3125272 ChemDiv3_015686 CC1CCCCN1CCCNC(=O)c2cc3CSc4cc(Cl)ccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I23 mock treatment 0.197 -0.0118 -0.3 0.198 -0.0106 -0.5 -0.5649 -0.9696 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 I24 mock treatment 0.204 -0.00481 -0.12 0.207 -0.00158 -0.07 -0.1389 -0.9726 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J01 compound treatment 0.22 0.0112 0.28 0.216 0.00742 0.35 0.448 0.9943 3041482 ChemDiv3_015687 Cc1cccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J02 compound treatment 0.205 -0.00381 -0.1 0.201 -0.00758 -0.36 -0.3216 -0.8665 3125273 ChemDiv3_015688 O=C(NCCSc1nnnn1c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J03 compound treatment 0.202 -0.00681 -0.17 0.204 -0.00458 -0.22 -0.2749 -0.9936 3041484 ChemDiv3_015689 CCN1Cc2cccc(CNc3cc(C)cc(C)c3)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J04 compound treatment 0.202 -0.00681 -0.17 0.201 -0.00758 -0.36 -0.3752 -0.9436 3125274 ChemDiv3_015690 O=C(CC1CCCC1)Nc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J05 compound treatment 0.206 -0.00281 -0.07 0.204 -0.00458 -0.22 -0.2034 -0.8924 1201997 ChemDiv3_015691 O=C(NCCc1nc2ccccc2[nH]1)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J06 compound treatment 0.228 0.0192 0.49 0.227 0.0184 0.87 0.9587 0.9619 3125275 ChemDiv3_015692 CSc1ncc(Cl)c(n1)C(=O)Nc2cc(C)ccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J07 compound treatment 0.199 -0.00981 -0.25 0.2 -0.00858 -0.41 -0.4623 -0.9722 3125516 ChemDiv3_015693 COc1ccc(Cc2nc3ccccc3n2Cc4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J08 compound treatment 0.19 -0.0188 -0.48 0.187 -0.0216 -1.02 -1.0577 -0.9397 3041488 ChemDiv3_015694 CCc1c(C)nc(SCC(=O)N2CCN(CC2)c3ccccc3)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J09 compound treatment 0.197 -0.0118 -0.3 0.203 -0.00558 -0.26 -0.3977 -0.9981 3125388 ChemDiv3_015695 CCC(C)Cn1c(Cc2ccc(OC)cc2)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J10 compound treatment 0.202 -0.00681 -0.17 0.2 -0.00858 -0.41 -0.4086 -0.9272 3125389 ChemDiv3_015696 COc1ccc(cc1)c2noc(CSc3nnc(C)n3c4ccc(Cl)cc4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J11 compound treatment 0.2 -0.00881 -0.22 0.2 -0.00858 -0.41 -0.4444 -0.9602 1473846 ChemDiv3_015697 Cn1c(nc2ccccc12)C(O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J12 compound treatment 0.191 -0.0178 -0.45 0.192 -0.0166 -0.78 -0.8727 -0.9654 3125390 ChemDiv3_015698 CC(C)NC(=O)CCc1nc(no1)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J13 compound treatment 0.197 -0.0118 -0.3 0.196 -0.0126 -0.59 -0.6317 -0.9492 3041491 ChemDiv3_015699 Cc1cccc(NC(=O)Cc2coc3ccc(C)cc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J14 compound treatment 0.199 -0.00981 -0.25 0.197 -0.0116 -0.55 -0.5625 -0.9359 3125391 ChemDiv3_015700 CC(=O)Nc1ccc2n(C)c(CN3CCCC3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J15 compound treatment 0.22 0.0112 0.28 0.219 0.0104 0.49 0.5483 0.9653 3041494 ChemDiv3_015701 COC(=O)CCc1sc(NC2CCCCC2)nc1c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J16 compound treatment 0.235 0.0262 0.66 0.235 0.0264 1.25 1.3513 0.9559 3125392 ChemDiv3_015702 Clc1ccccc1OCc2nnc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J17 compound treatment 0.215 0.00619 0.16 0.217 0.00842 0.4 0.3921 0.9168 3041506 ChemDiv3_015703 CCOC(=O)c1c[nH]c2nc(NCc3ccc(Cl)cc3)nn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J18 compound treatment 0.183 -0.0258 -0.65 0.187 -0.0216 -1.02 -1.1828 -0.9767 3041508 ChemDiv3_015704 COc1ccc2n3CCN(C4CCCCC4)C5=NCCc(c53)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J19 compound treatment 0.249 0.0402 1.02 0.216 0.00742 0.35 0.9665 0.8991 3041510 ChemDiv3_015705 Cc1cccc(OCC(=O)Nc2ccc3n4CCN(Cc4nc3c2)c5ccccc5)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J20 compound treatment 0.202 -0.00681 -0.17 0.198 -0.0106 -0.5 -0.4755 -0.8988 1371853 ChemDiv3_015706 CN1CCN(CCOc2ccccc2OCc3cc(C)on3)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J21 compound treatment 0.2 -0.00881 -0.22 0.201 -0.00758 -0.36 -0.4109 -0.9739 3041755 ChemDiv3_015707 Cc1ccc(NC(=O)N2CCN(CC2)c3cnccn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J22 compound treatment 0.196 -0.0128 -0.32 0.2 -0.00858 -0.41 -0.5159 -0.9938 3041758 ChemDiv3_015708 COc1ccc(CC2CC3CCN2CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J23 mock treatment 0.201 -0.00781 -0.2 0.202 -0.00658 -0.31 -0.3596 -0.976 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 J24 mock treatment 0.203 -0.00581 -0.15 0.199 -0.00958 -0.45 -0.4242 -0.8908 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K01 compound treatment 0.222 0.0132 0.33 0.225 0.0164 0.78 0.7846 0.9288 3125393 ChemDiv3_015709 COc1ccc(CNC(=O)c2c[nH]nc2c3ccc(OC)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K02 compound treatment 0.209 1.87E-4 0.0 0.202 -0.00658 -0.31 -0.2166 -0.6963 3042079 ChemDiv3_015710 Fc1ccc(NC(=O)c2cc3CSc4ccccc4-c3s2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K03 compound treatment 0.23 0.0212 0.54 0.227 0.0184 0.87 0.9945 0.9728 3125394 ChemDiv3_015711 COC(=O)c1c(NC(=O)C)c2c(C)c(C)sc2n1Cc3nc(oc3C)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K04 compound treatment 0.184 -0.0248 -0.63 0.203 -0.00558 -0.26 -0.6301 -0.9259 3042084 ChemDiv3_015712 O=C(NCc1ccccc1)C2CCN(CC2)c3nnc(s3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K05 compound treatment 0.201 -0.00781 -0.2 0.206 -0.00258 -0.12 -0.2259 -0.9732 3125395 ChemDiv3_015713 CC1CCCCN1c2nnc(NC(=O)Nc3ccccc3C(F)(F)F)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K06 compound treatment 0.246 0.0372 0.94 0.251 0.0424 2.01 2.0828 0.9404 3125396 ChemDiv3_015714 O=C(NC1CCCc2ccccc12)C3CCCN(C3)c4nnc(s4)n5cccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K07 compound treatment 0.208 -8.13E-4 -0.02 0.205 -0.00358 -0.17 -0.1342 -0.7871 3042095 ChemDiv3_015715 CCOC(=O)C1=C(C)NC(CS1)C(=O)NCc2cccc(OC)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K08 compound treatment 0.197 -0.0118 -0.3 0.199 -0.00958 -0.45 -0.5314 -0.9796 3125397 ChemDiv3_015716 CC1CCN(CC1)C(=O)CN2C(=O)CSc3ncccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K09 compound treatment 0.205 -0.00381 -0.1 0.184 -0.0246 -1.16 -0.8898 -0.7631 3125398 ChemDiv3_015717 Cc1ccc(C)c(NCc2c[nH]nc2c3ccc(Br)cc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K10 compound treatment 0.208 -8.13E-4 -0.02 0.207 -0.00158 -0.07 -0.0674 -0.8693 3042162 ChemDiv3_015718 O=C(CCCN1C(=O)CSc2ncccc12)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K11 compound treatment 0.21 0.00119 0.03 0.208 -5.81E-4 -0.03 0.0018 0.0447 3125399 ChemDiv3_015719 CC1CCN(CC1)S(=O)(=O)c2ccc3n(CC(=O)NCc4ccccc4)ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K12 compound treatment 0.183 -0.0258 -0.65 0.184 -0.0246 -1.16 -1.2831 -0.9628 3042169 ChemDiv3_015720 Cc1oc(nc1CSc2nc3ccncc3[nH]2)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K13 compound treatment 0.197 -0.0118 -0.3 0.203 -0.00558 -0.26 -0.3977 -0.9981 3125400 ChemDiv3_015721 Cc1oc(nc1COc2ccccc2)c3ccc(cc3)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K14 compound treatment 0.197 -0.0118 -0.3 0.206 -0.00258 -0.12 -0.2974 -0.922 3125401 ChemDiv3_015722 CC(C)CCNC(=O)c1ccc(CSc2nc3ccncc3n2Cc4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K15 compound treatment 0.194 -0.0148 -0.37 0.196 -0.0126 -0.59 -0.6853 -0.9751 3042177 ChemDiv3_015723 Oc1ccc2nc(sc2c1)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K16 compound treatment 0.21 0.00119 0.03 0.203 -0.00558 -0.26 -0.1653 -0.6226 3125402 ChemDiv3_015724 CC(Nc1nn2c(=O)cc(C)nc2s1)C(=O)NCCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K17 compound treatment 0.202 -0.00681 -0.17 0.201 -0.00758 -0.36 -0.3752 -0.9436 3042182 ChemDiv3_015725 CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K18 compound treatment 0.243 0.0342 0.86 0.225 0.0164 0.78 1.16 0.9986 3125403 ChemDiv3_015726 Cc1ccc(cc1)C2C(NC(=O)c3ccccc3)C(=O)N2c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K19 compound treatment 0.195 -0.0138 -0.35 0.196 -0.0126 -0.59 -0.6675 -0.9678 3042246 ChemDiv3_015727 CC(C)NC(=O)CN1C(=O)c2cccnc2Oc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K20 compound treatment 0.26 0.0512 1.29 0.258 0.0494 2.34 2.5671 0.9612 3125404 ChemDiv3_015728 O=C(NCC1(CCCC1)c2ccccc2)c3cc4CS(=O)(=O)c5ccccc5-c4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K21 compound treatment 0.215 0.00619 0.16 0.22 0.0114 0.54 0.4923 0.876 3042251 ChemDiv3_015729 CCOc1ccccc1CNC(=O)Cn2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K22 compound treatment 0.197 -0.0118 -0.3 0.196 -0.0126 -0.59 -0.6317 -0.9492 3125405 ChemDiv3_015730 CC1CCCCN1C(=O)CCS(=O)(=O)c2ccc3n(C)c(=O)c(=O)n(C)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K23 mock treatment 0.198 -0.0108 -0.27 0.203 -0.00558 -0.26 -0.3798 -0.9998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 K24 mock treatment 0.216 0.00719 0.18 0.205 -0.00358 -0.17 0.0088 0.0355 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L01 compound treatment 0.224 0.0152 0.38 0.253 0.0444 2.1 1.7563 0.8228 3042257 ChemDiv3_015731 CCc1ccc(NC(=O)CN(C2=NC3CS(=O)(=O)CC3S2)c4ccc(CC)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L02 compound treatment 0.206 -0.00281 -0.07 0.204 -0.00458 -0.22 -0.2034 -0.8924 1915809 ChemDiv3_015732 CC(=O)NCCSc1nnnn1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L03 compound treatment 0.209 1.87E-4 0.0 0.212 0.00342 0.16 0.1177 0.7275 3125406 ChemDiv3_015733 Cc1nn(C)c2nc(C)c(CCC(=O)NCCCc3ccccc3)c(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L04 compound treatment 0.209 1.87E-4 0.0 0.207 -0.00158 -0.07 -0.0495 -0.6609 3042262 ChemDiv3_015734 CCCCC(=O)Nc1noc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L05 compound treatment 0.208 -8.13E-4 -0.02 0.209 4.19E-4 0.02 -5.0E-4 -0.0178 3125407 ChemDiv3_015735 Cn1c(CCCNC(=O)C2CCCCC2)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L06 compound treatment 0.195 -0.0138 -0.35 0.207 -0.00158 -0.07 -0.2998 -0.8394 3125408 ChemDiv3_015736 CSc1ncc(Cl)c(n1)C(=O)N2CCN(CC2)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L07 compound treatment 0.208 -8.13E-4 -0.02 0.205 -0.00358 -0.17 -0.1342 -0.7871 1604251 ChemDiv3_015737 CC(C)Cc1nc2ccccc2n1CC(=O)N(C(C)C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L08 compound treatment 0.209 1.87E-4 0.0 0.218 0.00942 0.45 0.3182 0.7146 3125409 ChemDiv3_015738 C1Oc2ccccc2OC1c3nnc4sc(nn34)c5ccccn5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L09 compound treatment 0.214 0.00519 0.13 0.218 0.00942 0.45 0.4076 0.8781 3042330 ChemDiv3_015739 CCC(C)Cn1c(CC(C)(C)C)nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L10 compound treatment 0.203 -0.00581 -0.15 0.205 -0.00358 -0.17 -0.2236 -0.9975 3125410 ChemDiv3_015740 COc1ccc(cc1OC)c2noc(CSc3nnc(CCc4ccccc4)n3C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L11 compound treatment 0.205 -0.00381 -0.1 0.203 -0.00558 -0.26 -0.2547 -0.9068 3042336 ChemDiv3_015741 O=C(Nc1ccccc1)N2CCC(CC2)n3c(=O)[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L12 compound treatment 0.218 0.00919 0.23 0.23 0.0214 1.01 0.8802 0.8473 3125411 ChemDiv3_015742 O=C(CCc1nc(no1)c2ccccc2)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L13 compound treatment 0.236 0.0272 0.69 0.237 0.0284 1.34 1.436 0.9516 3042339 ChemDiv3_015743 Cc1ccc2occ(CC(=O)Nc3ccc(F)cc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L14 compound treatment 0.155 -0.0538 -1.36 0.148 -0.0606 -2.86 -2.9871 -0.9421 3125412 ChemDiv3_015744 Oc1ccccc1c2n[nH]c3C(=O)N(CCc4ccccc4)C(c23)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L15 compound treatment 0.209 1.87E-4 0.0 0.208 -5.81E-4 -0.03 -0.0161 -0.5765 3042343 ChemDiv3_015745 COc1cccc(c1)c2noc(n2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L16 compound treatment 0.202 -0.00681 -0.17 0.218 0.00942 0.45 0.1931 0.4044 3125413 ChemDiv3_015746 Cc1ccccc1OCc2nnc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L17 compound treatment 0.198 -0.0108 -0.27 0.205 -0.00358 -0.17 -0.313 -0.9734 3041220 ChemDiv3_015747 Cc1[nH]c2nc(NCc3c(F)cccc3Cl)nn2c(=O)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L18 compound treatment 0.178 -0.0308 -0.78 0.184 -0.0246 -1.16 -1.3725 -0.9811 1356992 ChemDiv3_015748 C1CCC(CC1)c2ccc3n4CCCNC5CCCc(c54)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L19 compound treatment 0.2 -0.00881 -0.22 0.209 4.19E-4 0.02 -0.1435 -0.6417 3125414 ChemDiv3_015749 COCCN1CCn2c(C1)nc3cc(NC(=O)C)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L20 compound treatment 0.203 -0.00581 -0.15 0.203 -0.00558 -0.26 -0.2905 -0.9618 1724187 ChemDiv3_015750 OC(Cc1ccccc1)(C2CN3CCC2CC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L21 compound treatment 0.244 0.0352 0.89 0.22 0.0114 0.54 1.0108 0.9713 1522123 ChemDiv3_015751 Fc1ccc(cc1)C(N2CCN(CC2)C(=O)NCc3ccccc3)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L22 compound treatment 0.208 -8.13E-4 -0.02 0.205 -0.00358 -0.17 -0.1342 -0.7871 3041230 ChemDiv3_015752 Oc1ccc(CC2CC3CCN2CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L23 mock treatment 0.206 -0.00281 -0.07 0.209 4.19E-4 0.02 -0.0363 -0.4912 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 L24 mock treatment 0.229 0.0202 0.51 0.226 0.0174 0.82 0.9432 0.9735 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M01 compound treatment 0.226 0.0172 0.43 0.22 0.0114 0.54 0.689 0.9942 3125517 ChemDiv3_015753 COc1ccc(cc1)c2n[nH]cc2C(=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M02 compound treatment 0.186 -0.0228 -0.58 0.195 -0.0136 -0.64 -0.8618 -0.9986 3125518 ChemDiv3_015754 CCN1CCCC1CNC(=O)c2cc3CSc4ccccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M03 compound treatment 0.209 1.87E-4 0.0 0.209 4.19E-4 0.02 0.0174 0.8522 3125519 ChemDiv3_015755 CC1(Cc2ccccc2C(=O)N1Cc3ccco3)C(=O)NC4CCCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M04 compound treatment 0.217 0.00819 0.21 0.219 0.0104 0.49 0.4947 0.9258 3041308 ChemDiv3_015756 CCc1ccc(NC(=O)C2CCN(CC2)c3nnc(s3)n4cccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M05 compound treatment 0.214 0.00519 0.13 0.218 0.00942 0.45 0.4076 0.8781 3125520 ChemDiv3_015757 COc1ccc(CNC(=O)c2ccc3nc(sc3c2)N4CCOCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M06 compound treatment 0.22 0.0112 0.28 0.225 0.0164 0.78 0.7489 0.9065 3125521 ChemDiv3_015758 CC(NC(=O)C1CCCN(C1)c2nnc(s2)n3cccc3)c4ccc5OCCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M07 compound treatment 0.202 -0.00681 -0.17 0.204 -0.00458 -0.22 -0.2749 -0.9936 3041314 ChemDiv3_015759 CN(CC(=O)N1CCCC1)c2nnc(s2)N3CCCC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M08 compound treatment 0.206 -0.00281 -0.07 0.207 -0.00158 -0.07 -0.1031 -0.9997 3041316 ChemDiv3_015760 O=C(CN1C(=O)CSc2ncccc12)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M09 compound treatment 0.211 0.00219 0.06 0.21 0.00142 0.07 0.0866 0.9954 3125522 ChemDiv3_015761 CC1Cn2c(cc3c(Cl)ccc(O1)c23)C(=O)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M10 compound treatment 0.207 -0.00181 -0.05 0.203 -0.00558 -0.26 -0.2189 -0.8177 3125523 ChemDiv3_015762 CC(C)NC(=O)CCCN1C(=O)CSc2ncccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M11 compound treatment 0.248 0.0392 0.99 0.247 0.0384 1.82 1.9848 0.9594 3041393 ChemDiv3_015763 Cc1oc(nc1CN2N=C(CCC2=O)N3CCOc4ccc(Cl)cc34)c5cccc(C)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M12 compound treatment 0.208 -8.13E-4 -0.02 0.209 4.19E-4 0.02 -5.0E-4 -0.0178 3125524 ChemDiv3_015764 CCC(Sc1nc2ccncc2[nH]1)C(=O)Nc3ccccc3CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M13 compound treatment 0.214 0.00519 0.13 0.219 0.0104 0.49 0.441 0.8652 3125525 ChemDiv3_015765 Cc1oc(nc1CSc2ccc(Cl)cc2)c3ccc(cc3)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M14 compound treatment 0.196 -0.0128 -0.32 0.197 -0.0116 -0.55 -0.6162 -0.9686 3041402 ChemDiv3_015766 CNC(=O)c1ccc(Cn2c(SCc3ccc(C)cc3)nc4ccncc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M15 compound treatment 0.199 -0.00981 -0.25 0.205 -0.00358 -0.17 -0.2951 -0.9826 3125526 ChemDiv3_015767 COc1ccc(cc1)C(=O)Cn2ccnc2C(=O)N3CCN(CC3)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M16 compound treatment 0.194 -0.0148 -0.37 0.201 -0.00758 -0.36 -0.5182 -0.9998 3041405 ChemDiv3_015768 CN(CC(=O)NCc1ccccc1)c2nn3c(=O)cc(C)nc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M17 compound treatment 0.201 -0.00781 -0.2 0.2 -0.00858 -0.41 -0.4265 -0.9453 3041454 ChemDiv3_015769 COC(=O)Cn1cc2CCc3oc(C(=O)N4CCCC4)c(C)c3-c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M18 compound treatment 0.194 -0.0148 -0.37 0.197 -0.0116 -0.55 -0.6519 -0.9829 3125527 ChemDiv3_015770 O=c1[nH]nc(NCc2nc3cccnc3[nH]2)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M19 compound treatment 0.2 -0.00881 -0.22 0.208 -5.81E-4 -0.03 -0.177 -0.7883 3041457 ChemDiv3_015771 O=C(CN1C(=O)c2cccnc2Oc3ccccc13)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M20 compound treatment 0.193 -0.0158 -0.4 0.189 -0.0196 -0.93 -0.9372 -0.9295 3125528 ChemDiv3_015772 CCCN1CCN(CCCNC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M21 compound treatment 0.199 -0.00981 -0.25 0.196 -0.0126 -0.59 -0.596 -0.9248 1066700 ChemDiv3_015773 CCOC(=O)c1cc2ccccc2n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M22 compound treatment 0.198 -0.0108 -0.27 0.2 -0.00858 -0.41 -0.4801 -0.9816 3125529 ChemDiv3_015774 Cn1c(=O)c(=O)n(C)c2cc(ccc12)S(=O)(=O)CCC(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M23 mock treatment 0.198 -0.0108 -0.27 0.204 -0.00458 -0.22 -0.3464 -0.9933 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 M24 mock treatment 0.197 -0.0118 -0.3 0.207 -0.00158 -0.07 -0.264 -0.8576 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N01 compound treatment 0.219 0.0102 0.26 0.209 4.19E-4 0.02 0.1961 0.7593 3041466 ChemDiv3_015775 CCCN(CCC)C(=O)Cc1c(C)nc2c(c(C)nn2c1C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N02 compound treatment 0.198 -0.0108 -0.27 0.207 -0.00158 -0.07 -0.2461 -0.8685 3125530 ChemDiv3_015776 CC(C)(C)C(=O)NCCSc1nnnn1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N03 compound treatment 0.205 -0.00381 -0.1 0.209 4.19E-4 0.02 -0.0541 -0.5502 3042709 ChemDiv3_015777 O=c1n(CCCN2CCCC2)cnc3c4ccccc4[nH]c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N04 compound treatment 0.208 -8.13E-4 -0.02 0.208 -5.81E-4 -0.03 -0.0339 -0.9898 3042710 ChemDiv3_015778 O=S(=O)(Cc1ccccc1)Nc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N05 compound treatment 0.211 0.00219 0.06 0.206 -0.00258 -0.12 -0.0472 -0.3521 3042711 ChemDiv3_015779 Fc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N06 compound treatment 0.212 0.00319 0.08 0.216 0.00742 0.35 0.305 0.8475 3042712 ChemDiv3_015780 CCSc1ncc(Cl)c(n1)C(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N07 compound treatment 0.192 -0.0168 -0.43 0.188 -0.0206 -0.97 -0.9885 -0.9311 3042713 ChemDiv3_015781 CCc1nc2ccccc2n1CCCOc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N08 compound treatment 0.219 0.0102 0.26 0.213 0.00442 0.21 0.3299 0.9946 3042714 ChemDiv3_015782 C(c1nn2c(Cn3cnc4ccccc34)nnc2s1)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N09 compound treatment 0.205 -0.00381 -0.1 0.201 -0.00758 -0.36 -0.3216 -0.8665 3042715 ChemDiv3_015783 CC(C)CCn1c(CC(C)(C)C)nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N10 compound treatment 0.122 -0.0868 -2.19 0.128 -0.0806 -3.81 -4.2456 -0.9657 3125531 ChemDiv3_015784 CCOc1ccc(cc1)C2SCC(=O)Nc3c2c(O)nn3C4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N11 compound treatment 0.209 1.87E-4 0.0 0.209 4.19E-4 0.02 0.0174 0.8522 1065280 ChemDiv3_015785 Oc1ccc(CN2CCCCC2)c3cccnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N12 compound treatment 0.236 0.0272 0.69 0.236 0.0274 1.3 1.4026 0.956 3042716 ChemDiv3_015786 CC(C)NC(=O)CCc1nc(no1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N13 compound treatment 0.24 0.0312 0.79 0.25 0.0414 1.96 1.9421 0.9201 3125532 ChemDiv3_015787 CCc1ccc2occ(CC(=O)Nc3ccc(Cl)cc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N14 compound treatment 0.202 -0.00681 -0.17 0.21 0.00142 0.07 -0.0743 -0.4022 3125533 ChemDiv3_015788 CSc1ncc(Cl)c(n1)C(=O)N(Cc2ccccc2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N15 compound treatment 0.213 0.00419 0.11 0.208 -5.81E-4 -0.03 0.0555 0.507 3042717 ChemDiv3_015789 COc1nc2c(C)cccc2cc1c3noc(n3)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N16 compound treatment 0.215 0.00619 0.16 0.206 -0.00258 -0.12 0.0244 0.1228 3125534 ChemDiv3_015790 C(Oc1ccc2ccccc2c1)c3nnc(o3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N17 compound treatment 0.208 -8.13E-4 -0.02 0.207 -0.00158 -0.07 -0.0674 -0.8693 3042718 ChemDiv3_015791 Cc1[nH]c2nc(COc3ccccc3)nn2c(=O)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N18 compound treatment 0.206 -0.00281 -0.07 0.212 0.00342 0.16 0.064 0.3625 3125535 ChemDiv3_015792 C1Cc2c([nH]c3ccccc23)C4N(NC=C14)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N19 compound treatment 0.21 0.00119 0.03 0.208 -5.81E-4 -0.03 0.0018 0.0447 3042719 ChemDiv3_015793 CN(Cc1nc2ccccc2n1C)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N20 compound treatment 0.203 -0.00581 -0.15 0.201 -0.00758 -0.36 -0.3573 -0.9225 1201745 ChemDiv3_015794 OC(Cc1ccccc1)(Cc2ccccc2)C3CN4CCC3CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N21 compound treatment 0.207 -0.00181 -0.05 0.211 0.00242 0.11 0.0485 0.3934 3125536 ChemDiv3_015795 O=C(NCCSc1nnnn1c2ccccc2)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N22 compound treatment 0.205 -0.00381 -0.1 0.204 -0.00458 -0.22 -0.2213 -0.9336 1526524 ChemDiv3_015796 Clc1ccc(OCC(=O)NC2CN3CCC2CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N23 mock treatment 0.204 -0.00481 -0.12 0.213 0.00442 0.21 0.0617 0.2552 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 N24 mock treatment 0.201 -0.00781 -0.2 0.203 -0.00558 -0.26 -0.3262 -0.9898 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O01 compound treatment 0.244 0.0352 0.89 0.217 0.00842 0.4 0.9105 0.9342 3125537 ChemDiv3_015797 COc1ccc(cc1)c2n[nH]cc2C(=O)NCCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O02 compound treatment 0.189 -0.0198 -0.5 0.192 -0.0166 -0.78 -0.9084 -0.9766 3042720 ChemDiv3_015798 C(CNc1nc2ccccc2n3nnnc13)CN4CCc5ccccc5C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O03 compound treatment 0.199 -0.00981 -0.25 0.207 -0.00158 -0.07 -0.2283 -0.881 3125538 ChemDiv3_015799 CCCN1C(=O)c2ccccc2CC1(C)C(=O)NC3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O04 compound treatment 0.23 0.0212 0.54 0.224 0.0154 0.73 0.8942 0.9885 3125539 ChemDiv3_015800 CC(C)CCNC(=O)C1CCN(CC1)c2nnc(s2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O05 compound treatment 0.199 -0.00981 -0.25 0.196 -0.0126 -0.59 -0.596 -0.9248 3042721 ChemDiv3_015801 COC(=O)c1ccc2SCC(=O)N(CC(=O)N3CCOc4ccc(C)cc34)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O06 compound treatment 0.206 -0.00281 -0.07 0.209 4.19E-4 0.02 -0.0363 -0.4912 3125540 ChemDiv3_015802 CNC(=O)C1CCN(CC1)c2nnc(s2)n3c(C)ccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O07 compound treatment 0.208 -8.13E-4 -0.02 0.201 -0.00758 -0.36 -0.2679 -0.7464 3125541 ChemDiv3_015803 COc1cccc(CNC(=O)c2cnn3c4CCCCCc4cnc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O08 compound treatment 0.202 -0.00681 -0.17 0.207 -0.00158 -0.07 -0.1746 -0.9301 3042722 ChemDiv3_015804 CC1CCC(CC1)NC(=O)CN2C(=O)CSc3ncccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O09 compound treatment 0.233 0.0242 0.61 0.23 0.0214 1.01 1.1484 0.9708 3123629 ChemDiv3_015805 CC1Cn2c(cc3c(Cl)ccc(O1)c23)C(=O)N4CCc5ccccc5C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O10 compound treatment 0.207 -0.00181 -0.05 0.206 -0.00258 -0.12 -0.1187 -0.9106 3042723 ChemDiv3_015806 CCNC(=O)CN1C(=O)CSc2nc(C)cc(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O11 compound treatment 0.21 0.00119 0.03 0.207 -0.00158 -0.07 -0.0316 -0.3925 3123503 ChemDiv3_015807 O=C(NCCCN1CCOCC1)c2ccc(CN3C(=O)CCn4nccc34)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O12 compound treatment 0.205 -0.00381 -0.1 0.211 0.00242 0.11 0.0127 0.085 3042724 ChemDiv3_015808 CCC(Sc1nc2ccncc2[nH]1)C(=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O13 compound treatment 0.203 -0.00581 -0.15 0.202 -0.00658 -0.31 -0.3239 -0.9414 3123504 ChemDiv3_015809 Cc1oc(nc1CN2CCCCC2)c3ccc(cc3)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O14 compound treatment 0.199 -0.00981 -0.25 0.206 -0.00258 -0.12 -0.2617 -0.9466 3123505 ChemDiv3_015810 CNC(=O)c1ccc(Cn2c(SCc3ccc(F)cc3)nc4ccncc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O15 compound treatment 0.199 -0.00981 -0.25 0.203 -0.00558 -0.26 -0.362 -0.9995 3042725 ChemDiv3_015811 Cc1ccc(CSc2nc3ccncc3n2Cc4ccc(cc4)C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O16 compound treatment 0.215 0.00619 0.16 0.217 0.00842 0.4 0.3921 0.9168 3123506 ChemDiv3_015812 CCN1CCN(CC1)C(=O)C(C)n2c(C)c3cnn(c4ccccc4)c(=O)c3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O17 compound treatment 0.238 0.0292 0.74 0.243 0.0344 1.63 1.6723 0.936 3042726 ChemDiv3_015813 Cc1ccccc1Cn2cc(CCCC(=O)O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O18 compound treatment 0.205 -0.00381 -0.1 0.213 0.00442 0.21 0.0796 0.3458 3123507 ChemDiv3_015814 Cc1cc(C)n2nc(CNC(=O)Nc3ccccc3Cl)nc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O19 compound treatment 0.2 -0.00881 -0.22 0.202 -0.00658 -0.31 -0.3775 -0.9866 3042727 ChemDiv3_015815 Cc1nn(CC(=O)O)c(=O)c2cccn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O20 compound treatment 0.2 -0.00881 -0.22 0.189 -0.0196 -0.93 -0.8121 -0.8529 3123508 ChemDiv3_015816 Cc1ccccc1NC(=O)c2cc3CS(=O)(=O)c4ccccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O21 compound treatment 0.2 -0.00881 -0.22 0.203 -0.00558 -0.26 -0.3441 -0.9965 3123509 ChemDiv3_015817 CC1CN(C(=O)N2CCC(CC2)C(=O)O)c3cc(C)ccc3O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O22 compound treatment 0.202 -0.00681 -0.17 0.213 0.00442 0.21 0.0259 0.0958 3042728 ChemDiv3_015818 CN(C(=O)CCS(=O)(=O)c1ccc2n(C)c(=O)c(=O)n(C)c2c1)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O23 mock treatment 0.198 -0.0108 -0.27 0.208 -5.81E-4 -0.03 -0.2127 -0.7742 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 O24 mock treatment 0.208 -8.13E-4 -0.02 0.207 -0.00158 -0.07 -0.0674 -0.8693 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P01 compound treatment 0.235 0.0262 0.66 0.235 0.0264 1.25 1.3513 0.9559 3123510 ChemDiv3_015819 Cc1nc2cc(nn2c(C)c1CC(=O)N3CCCC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P02 compound treatment 0.224 0.0152 0.38 0.229 0.0204 0.97 0.9541 0.9184 3123511 ChemDiv3_015820 COc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)N3CCc4cc(OC)c(OC)cc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P03 compound treatment 0.221 0.0122 0.31 0.214 0.00542 0.26 0.399 0.9958 3042729 ChemDiv3_015821 CCCN(CCC)CCn1cnc2c3ccccc3[nH]c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P04 compound treatment 0.216 0.00719 0.18 0.228 0.0194 0.92 0.7776 0.831 3123512 ChemDiv3_015822 O=C1CCCN1c2ccc(cc2)S(=O)(=O)Nc3noc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P05 compound treatment 0.22 0.0112 0.28 0.228 0.0194 0.92 0.8491 0.884 3042730 ChemDiv3_015823 CCCCn1c(nc2ccccc12)C3CN(C(=O)C3)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P06 compound treatment 0.216 0.00719 0.18 0.216 0.00742 0.35 0.3765 0.9531 3123513 ChemDiv3_015824 CCSc1ncc(Cl)c(n1)C(=O)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P07 compound treatment 0.217 0.00819 0.21 0.219 0.0104 0.49 0.4947 0.9258 3042731 ChemDiv3_015825 CC(C)c1nc2ccccc2n1CCCOc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P08 compound treatment 0.224 0.0152 0.38 0.216 0.00742 0.35 0.5195 0.999 3123514 ChemDiv3_015826 COc1ccc(Cc2nn3c(nnc3s2)c4ccccc4Br)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P09 compound treatment 0.219 0.0102 0.26 0.22 0.0114 0.54 0.5638 0.9427 3042732 ChemDiv3_015827 CCCn1c(nc2ccccc12)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P10 compound treatment 0.203 -0.00581 -0.15 0.209 4.19E-4 0.02 -0.0899 -0.6062 3123515 ChemDiv3_015828 Cc1cccc(c1)c2noc(CCC(=O)NC(C)(C)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P11 compound treatment 0.205 -0.00381 -0.1 0.213 0.00442 0.21 0.0796 0.3458 3123516 ChemDiv3_015829 Oc1ccc(CN2CCN(CC2)c3ccccc3)c4cccnc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P12 compound treatment 0.194 -0.0148 -0.37 0.18 -0.0286 -1.35 -1.2202 -0.8703 3042733 ChemDiv3_015830 Cc1cc(C)c2c(O)nc(SCc3ccccc3C)nc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P13 compound treatment 0.257 0.0482 1.22 0.235 0.0264 1.25 1.7446 0.9999 1868220 ChemDiv3_015831 COc1ccc(CNC(=O)Cc2coc3cc(C)cc(C)c23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P14 compound treatment 0.224 0.0152 0.38 0.234 0.0254 1.2 1.1212 0.8888 3042734 ChemDiv3_015832 O=C(Cc1ccccc1)n2cnc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P15 compound treatment 0.215 0.00619 0.16 0.218 0.00942 0.45 0.4255 0.9015 3123517 ChemDiv3_015833 CN(Cc1cc2cc(C)ccc2nc1O)C(=O)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P16 compound treatment 0.221 0.0122 0.31 0.222 0.0134 0.63 0.6665 0.945 1151784 ChemDiv3_015834 CCOc1ccc(cc1)C2N(C(=O)Cc3cc(OC)c(OC)cc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P17 compound treatment 0.201 -0.00781 -0.2 0.217 0.00842 0.4 0.1418 0.3191 3123518 ChemDiv3_015835 Fc1cccc(Cl)c1CNc2nc3[nH]c4CCCc4c(=O)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P18 compound treatment 0.201 -0.00781 -0.2 0.198 -0.0106 -0.5 -0.4934 -0.9174 1472490 ChemDiv3_015836 COc1ccc2n3CCN(C)c4nc(nc(c2c1)c43)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P19 compound treatment 0.218 0.00919 0.23 0.223 0.0144 0.68 0.6463 0.8974 3042735 ChemDiv3_015837 CN(Cc1nc2ccccc2n1C)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P20 compound treatment 0.219 0.0102 0.26 0.227 0.0184 0.87 0.7978 0.8786 1490763 ChemDiv3_015838 CC(=O)OC1(Cc2ccccc2)CN3CCC1c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P21 compound treatment 0.226 0.0172 0.43 0.223 0.0144 0.68 0.7893 0.9764 3123519 ChemDiv3_015839 Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)Nc3ccc(C)cc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P22 compound treatment 0.231 0.0222 0.56 0.268 0.0594 2.81 2.3829 0.8319 3042736 ChemDiv3_015840 CCCCn1c2nc(cn2c3ccccc13)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P23 mock treatment 0.231 0.0222 0.56 0.233 0.0244 1.15 1.2129 0.945 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2045 P24 mock treatment 0.23 0.0212 0.54 0.259 0.0504 2.38 2.0642 0.8449 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A01 compound treatment 0.277 0.0639 1.61 0.324 0.109 5.15 4.7832 0.8863 3123520 ChemDiv3_015841 Cc1ccc(cc1)c2noc(CN(C3CCCCC3)S(=O)(=O)c4ccccc4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A02 compound treatment 0.24 0.0269 0.68 0.277 0.0619 2.93 2.5506 0.8487 3042737 ChemDiv3_015842 COc1ccc(cc1OC)c2noc(CN(C3CCCCC3)C(=O)Nc4cccc(Cl)c4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A03 compound treatment 0.227 0.0139 0.35 0.238 0.0229 1.08 1.0146 0.8905 3123521 ChemDiv3_015843 Cc1ccc(cc1)c2noc(CNC(=O)C(c3ccccc3)c4ccccc4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A04 compound treatment 0.227 0.0139 0.35 0.233 0.0179 0.85 0.8474 0.9238 3042738 ChemDiv3_015844 Cc1ccc2cnn(CC(=O)NC3CCCCC3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A05 compound treatment 0.231 0.0179 0.45 0.24 0.0249 1.18 1.1529 0.9134 3123522 ChemDiv3_015845 CN(CC(=O)NCc1nc(no1)c2cccc(C)c2)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A06 compound treatment 0.212 -0.00113 -0.03 0.211 -0.00407 -0.19 -0.1561 -0.8029 3042739 ChemDiv3_015846 CN(C)CCNC(=O)Cn1ncc2c(Cl)cccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A07 compound treatment 0.224 0.0109 0.27 0.203 -0.0121 -0.57 -0.209 -0.33 3123523 ChemDiv3_015847 CC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A08 compound treatment 0.221 0.00787 0.2 0.226 0.0109 0.52 0.5062 0.9141 3123524 ChemDiv3_015848 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)N3CCN(CC3)c4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A09 compound treatment 0.211 -0.00213 -0.05 0.25 0.0349 1.65 1.1297 0.6837 3042740 ChemDiv3_015849 Cc1cccc(OCCn2c(CNC(=O)c3ccccc3)nc4ccccc24)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A10 compound treatment 0.234 0.0209 0.53 0.235 0.0199 0.94 1.0394 0.9625 3123525 ChemDiv3_015850 Clc1cccc(NC(=O)n2ncc3cc(Cl)ccc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A11 compound treatment 0.219 0.00587 0.15 0.22 0.00493 0.23 0.2699 0.9763 3123526 ChemDiv3_015851 CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A12 compound treatment 0.205 -0.00813 -0.21 0.211 -0.00407 -0.19 -0.2813 -0.9995 3042741 ChemDiv3_015852 CN1C(=O)c2ccccc2Sc3ccc(NC(=O)N4CCCC4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A13 compound treatment 0.257 0.0439 1.11 0.248 0.0329 1.56 1.8852 0.9862 3123527 ChemDiv3_015853 O=C(CCCc1nc(no1)c2ccccc2)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A14 compound treatment 0.192 -0.0211 -0.53 0.202 -0.0131 -0.62 -0.8145 -0.9974 3123528 ChemDiv3_015854 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)NC4CCCC4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A15 compound treatment 0.206 -0.00713 -0.18 0.222 0.00693 0.33 0.1043 0.279 3042742 ChemDiv3_015855 Cc1cc(Nc2ccccc2)n3cnnc3n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A16 compound treatment 0.228 0.0149 0.38 0.217 0.00193 0.09 0.3305 0.8539 3123630 ChemDiv3_015856 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NCC4CCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A17 compound treatment 0.195 -0.0181 -0.46 0.199 -0.0161 -0.76 -0.8612 -0.9707 3042900 ChemDiv3_015857 C(Nc1cc(nc2nncn12)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A18 compound treatment 0.215 0.00187 0.05 0.228 0.0129 0.61 0.4658 0.7597 3042957 ChemDiv3_015858 CC1CN(C(=O)CCC(=O)NC2CCCC(C)C2C)c3cc(Cl)ccc3O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A19 compound treatment 0.217 0.00387 0.1 0.237 0.0219 1.04 0.8024 0.7705 3042958 ChemDiv3_015859 Cn1c(nc2ccccc12)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A20 compound treatment 0.22 0.00687 0.17 0.231 0.0159 0.75 0.6554 0.848 3042959 ChemDiv3_015860 O=C(CCC(=O)N1CCOc2ccccc12)NCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A21 compound treatment 0.229 0.0159 0.4 0.269 0.0539 2.55 2.0866 0.8085 3042961 ChemDiv3_015861 Cc1cccc(NC(=O)NCc2nc(no2)c3cccc(C)c3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A22 compound treatment 0.193 -0.0201 -0.51 0.228 0.0129 0.61 0.0725 0.0911 3042963 ChemDiv3_015862 CN(CC(=O)NCc1ccccc1)c2nnc(s2)N3CCCC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A23 mock treatment 0.237 0.0239 0.6 0.265 0.0499 2.36 2.0959 0.8603 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 A24 mock treatment 0.257 0.0439 1.11 0.273 0.0579 2.74 2.7209 0.9209 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B01 compound treatment 0.185 -0.0281 -0.71 0.204 -0.0111 -0.52 -0.8728 -0.9886 3042964 ChemDiv3_015863 CN(C(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc(C)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B02 compound treatment 0.212 -0.00113 -0.03 0.217 0.00193 0.09 0.0444 0.4647 3042965 ChemDiv3_015864 CC(CCc1ccccc1)NC(=O)Cc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B03 compound treatment 0.221 0.00787 0.2 0.263 0.0479 2.27 1.743 0.7663 3123631 ChemDiv3_015865 CCc1ccccc1NC(=O)C2=CC(=NS(=O)(=O)N2C)c3cccc(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B04 compound treatment 0.213 -1.25E-4 0.0 0.215 -6.9E-5 0.0 -0.0045 -0.9999 3042967 ChemDiv3_015866 Cc1ccc2onc(CC(=O)NC3CCCCC3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B05 compound treatment 0.222 0.00887 0.22 0.229 0.0139 0.66 0.6243 0.8974 3123632 ChemDiv3_015867 CN1C(=CC(=NS1(=O)=O)c2ccco2)C(=O)NCC3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B06 compound treatment 0.204 -0.00913 -0.23 0.207 -0.00807 -0.38 -0.4329 -0.971 3042969 ChemDiv3_015868 CCCNC(=O)c1nnc(Cc2ccc3OCOc3c2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B07 compound treatment 0.207 -0.00613 -0.15 0.209 -0.00607 -0.29 -0.3124 -0.9581 3123633 ChemDiv3_015869 COC(=O)c1cc(cn1C)S(=O)(=O)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B08 compound treatment 0.209 -0.00413 -0.1 0.211 -0.00407 -0.19 -0.2098 -0.9587 3123634 ChemDiv3_015870 COc1ccccc1Cn2ccn(CC(=O)NCCc3ccccc3)c(=O)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B09 compound treatment 0.198 -0.0151 -0.38 0.206 -0.00907 -0.43 -0.5736 -0.9984 3042972 ChemDiv3_015871 Cn1nc(C(=O)NCCCN2CCN(CC2)c3ccccc3)c4COc5ccccc5-c41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B10 compound treatment 0.214 8.75E-4 0.02 0.209 -0.00607 -0.29 -0.1872 -0.6507 3123635 ChemDiv3_015872 CCCN1CCN(CC1)C(=O)c2sc3nc4CCCCn4c(=O)c3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B11 compound treatment 0.205 -0.00813 -0.21 0.211 -0.00407 -0.19 -0.2813 -0.9995 3123636 ChemDiv3_015873 COC(=O)NCC(N1CCOCC1)c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B12 compound treatment 0.217 0.00387 0.1 0.22 0.00493 0.23 0.2341 0.9258 3042974 ChemDiv3_015874 CC1CC(C)CN(CCCNC(=O)c2cccc3C(=O)CCSc23)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B13 compound treatment 0.201 -0.0121 -0.31 0.218 0.00293 0.14 -0.1188 -0.3531 3123637 ChemDiv3_015875 CCC(=O)Nc1nn2c(C)nnc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B14 compound treatment 0.213 -1.25E-4 0.0 0.226 0.0109 0.52 0.3632 0.7028 3123638 ChemDiv3_015876 Cc1ccc(N2CCN(CC2)C(=O)c3nc(no3)c4ccncc4)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B15 compound treatment 0.205 -0.00813 -0.21 0.203 -0.0121 -0.57 -0.5487 -0.9048 3042976 ChemDiv3_015877 CCOC(=O)CSc1nc2nccnc2c(=O)n1CCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B16 compound treatment 0.204 -0.00913 -0.23 0.213 -0.00207 -0.1 -0.2323 -0.927 3123639 ChemDiv3_015878 CC1CN(C(=O)N2CCCC(C2)C(=O)NCCCc3ccccc3)c4cc(C)ccc4O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B17 compound treatment 0.219 0.00587 0.15 0.224 0.00893 0.42 0.4036 0.9017 3042978 ChemDiv3_015879 CCc1ccc(NS(=O)(=O)c2ccc3N(C)CCOc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B18 compound treatment 0.204 -0.00913 -0.23 0.2 -0.0151 -0.71 -0.6668 -0.8906 3123640 ChemDiv3_015880 Cn1cc(CCCC(=O)N2CCCC2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B19 compound treatment 0.21 -0.00313 -0.08 0.209 -0.00607 -0.29 -0.2587 -0.8695 3042980 ChemDiv3_015881 CCN(c1ccccc1)S(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B20 compound treatment 0.197 -0.0161 -0.41 0.197 -0.0181 -0.85 -0.8923 -0.9427 3123641 ChemDiv3_015882 Oc1ccccc1c2cc(on2)C(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B21 compound treatment 0.225 0.0119 0.3 0.233 0.0179 0.85 0.8117 0.9026 3123642 ChemDiv3_015883 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)NC(C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B22 compound treatment 0.202 -0.0111 -0.28 0.202 -0.0131 -0.62 -0.6357 -0.9365 3042982 ChemDiv3_015884 Cc1cc2NC(=O)COc2cc1S(=O)(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B23 mock treatment 0.2 -0.0131 -0.33 0.204 -0.0111 -0.52 -0.6046 -0.9758 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 B24 mock treatment 0.226 0.0129 0.33 0.253 0.0379 1.79 1.4981 0.822 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C01 compound treatment 0.237 0.0239 0.6 0.238 0.0229 1.08 1.1934 0.9618 3043012 ChemDiv3_015885 O=C(CCCN1C(=O)c2ccccc2C1=O)N(Cc3nc(no3)c4ccccc4)C5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C02 compound treatment 0.107 -0.106 -2.68 0.117 -0.0981 -4.64 -5.1754 -0.9662 3043014 ChemDiv3_015886 Oc1ccc(cc1)c2nc(c([nH]2)c3ccc(O)cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C03 compound treatment 0.235 0.0219 0.55 0.233 0.0179 0.85 0.9905 0.9786 3043015 ChemDiv3_015887 Cc1cccc(c1)c2noc(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C04 compound treatment 0.194 -0.0191 -0.48 0.2 -0.0151 -0.71 -0.8456 -0.9822 3043017 ChemDiv3_015888 CC1CC(C)CN(C1)C(=O)Cn2ncc3ccc(C)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C05 compound treatment 0.197 -0.0161 -0.41 0.197 -0.0181 -0.85 -0.8923 -0.9427 3043018 ChemDiv3_015889 Cc1ccc(cc1)S(=O)(=O)N2C(CCC2=O)C(=O)NCc3nc(no3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C06 compound treatment 0.211 -0.00213 -0.05 0.235 0.0199 0.94 0.6283 0.6657 3043019 ChemDiv3_015890 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C07 compound treatment 0.222 0.00887 0.22 0.221 0.00593 0.28 0.3569 0.9939 3123643 ChemDiv3_015891 CC(C)C(=O)n1nc(nc1NCc2cccs2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C08 compound treatment 0.195 -0.0181 -0.46 0.196 -0.0191 -0.9 -0.9615 -0.9508 3043021 ChemDiv3_015892 O=C(CCC(=O)n1ncc2ccccc12)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C09 compound treatment 0.195 -0.0181 -0.46 0.21 -0.00507 -0.24 -0.4935 -0.9543 3123644 ChemDiv3_015893 CC(C)CCn1c(CNC(=O)c2ccccc2)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C10 compound treatment 0.209 -0.00413 -0.1 0.225 0.00993 0.47 0.2582 0.5369 3123645 ChemDiv3_015894 O=C(NCc1c(sc2CCCCc12)n3cccc3)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C11 compound treatment 0.184 -0.0291 -0.74 0.186 -0.0291 -1.37 -1.4924 -0.9572 3043024 ChemDiv3_015895 CCOc1ccc(cc1)N2CC(CC2=O)c3nc4ccccc4n3Cc5ccc(F)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C12 compound treatment 0.216 0.00287 0.07 0.218 0.00293 0.14 0.1494 0.9547 3123646 ChemDiv3_015896 CCc1ccc(NC(=O)Nc2ccc3Sc4ccccc4C(=O)N(C)c3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C13 compound treatment 0.189 -0.0241 -0.61 0.198 -0.0171 -0.81 -1.0019 -0.9905 3043026 ChemDiv3_015897 CNC(=O)CCCc1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C14 compound treatment 0.204 -0.00913 -0.23 0.176 -0.0391 -1.85 -1.4691 -0.7893 3123647 ChemDiv3_015898 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)Nc4ccc(CC)cc4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C15 compound treatment 0.197 -0.0161 -0.41 0.197 -0.0181 -0.85 -0.8923 -0.9427 3043029 ChemDiv3_015899 C1Cc2nc3nncn3c(Nc4ccccc4)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C16 compound treatment 0.213 -1.25E-4 0.0 0.209 -0.00607 -0.29 -0.2051 -0.7149 3123648 ChemDiv3_015900 Fc1ccc(CNC(=O)CCSCc2cnn(c2n3cccc3)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C17 compound treatment 0.198 -0.0151 -0.38 0.196 -0.0191 -0.9 -0.9078 -0.9271 3043031 ChemDiv3_015901 C1CCN(C1)c2cc(nc3nncn23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C18 compound treatment 0.2 -0.0131 -0.33 0.201 -0.0141 -0.67 -0.7049 -0.9484 3123649 ChemDiv3_015902 CCOc1ccccc1CNC(=O)CCC(=O)N2CC(C)Oc3ccc(Cl)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C19 compound treatment 0.199 -0.0141 -0.36 0.195 -0.0201 -0.95 -0.9234 -0.9109 3043033 ChemDiv3_015903 CC(C)Cn1c(nc2ccccc12)C3CN(CC=C)C(=O)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C20 compound treatment 0.218 0.00487 0.12 0.212 -0.00307 -0.15 -0.0154 -0.0811 3123650 ChemDiv3_015904 COc1ccc(cc1)c2cc3c(=O)n(CC(=O)NC4CCC(C)CC4)ncn3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C21 compound treatment 0.191 -0.0221 -0.56 0.2 -0.0151 -0.71 -0.8993 -0.9928 3123651 ChemDiv3_015905 CN(Cc1nc(no1)c2ccc(C)cc2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C22 compound treatment 0.184 -0.0291 -0.74 0.193 -0.0221 -1.04 -1.2584 -0.9855 3043036 ChemDiv3_015906 CN(CC(=O)NC1CCCCC1)c2nnc(s2)N3CCCC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C23 mock treatment 0.189 -0.0241 -0.61 0.2 -0.0151 -0.71 -0.935 -0.997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 C24 mock treatment 0.211 -0.00213 -0.05 0.222 0.00693 0.33 0.1937 0.5834 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D01 compound treatment 0.22 0.00687 0.17 0.216 9.31E-4 0.04 0.154 0.859 3123652 ChemDiv3_015907 CN1C(=CC(=NS1(=O)=O)c2ccc(C)cc2)C(=O)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D02 compound treatment 0.249 0.0359 0.91 0.256 0.0409 1.93 2.0096 0.9404 3043069 ChemDiv3_015908 CCc1ccccc1NC(=O)Cc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D03 compound treatment 0.187 -0.0261 -0.66 0.195 -0.0201 -0.95 -1.1379 -0.9843 3043071 ChemDiv3_015909 CN1C(=CC(=NS1(=O)=O)c2ccc(F)cc2)C(=O)Nc3ccc(F)cc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D04 compound treatment 0.198 -0.0151 -0.38 0.199 -0.0161 -0.76 -0.8075 -0.9495 3043072 ChemDiv3_015910 COc1cc(OC)c(NC(=O)Cc2noc3ccc(C)cc23)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D05 compound treatment 0.209 -0.00413 -0.1 0.212 -0.00307 -0.15 -0.1763 -0.9869 3043074 ChemDiv3_015911 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)Nc3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D06 compound treatment 0.202 -0.0111 -0.28 0.199 -0.0161 -0.76 -0.736 -0.9086 3043076 ChemDiv3_015912 O=C(NCCCN1CCOCC1)c2nnc(o2)c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D07 compound treatment 0.182 -0.0311 -0.79 0.183 -0.0321 -1.52 -1.6284 -0.9534 3043077 ChemDiv3_015913 O=C(CSc1nc2CCN(Cc3ccccc3)Cc2c(=O)[nH]1)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D08 compound treatment 0.194 -0.0191 -0.48 0.2 -0.0151 -0.71 -0.8456 -0.9822 3043079 ChemDiv3_015914 COc1ccc(Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D09 compound treatment 0.198 -0.0151 -0.38 0.205 -0.0101 -0.48 -0.607 -0.9941 3123653 ChemDiv3_015915 Cn1nc(C(=O)N2CCCC2)c3CSc4ccccc4-c31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D10 compound treatment 0.199 -0.0141 -0.36 0.198 -0.0171 -0.81 -0.8231 -0.9328 3043081 ChemDiv3_015916 CN(C(=O)c1sc2nc3CCCCn3c(=O)c2c1C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D11 compound treatment 0.203 -0.0101 -0.26 0.208 -0.00707 -0.33 -0.4173 -0.9913 3123654 ChemDiv3_015917 COc1cccc(c1)c2nnc3sc(NC(=O)C)nn23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D12 compound treatment 0.202 -0.0111 -0.28 0.199 -0.0161 -0.76 -0.736 -0.9086 3043082 ChemDiv3_015918 CN(C(=O)c1cccc2C(=O)CCSc12)c3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D13 compound treatment 0.185 -0.0281 -0.71 0.198 -0.0171 -0.81 -1.0734 -0.998 3123655 ChemDiv3_015919 CCCCC(=O)Nc1nn2c(nnc2s1)c3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D14 compound treatment 0.218 0.00487 0.12 0.213 -0.00207 -0.1 0.018 0.1144 3123656 ChemDiv3_015920 CN(Cc1ccccc1)C(=O)c2nc(no2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D15 compound treatment 0.203 -0.0101 -0.26 0.199 -0.0161 -0.76 -0.7182 -0.8959 3043085 ChemDiv3_015921 COc1cccc(CSc2nc3nccnc3c(=O)n2CCc4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D16 compound treatment 0.204 -0.00913 -0.23 0.212 -0.00307 -0.15 -0.2657 -0.975 3123657 ChemDiv3_015922 CCOC(=O)Cc1ccc(NC(=O)N2CCOc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D17 compound treatment 0.205 -0.00813 -0.21 0.207 -0.00807 -0.38 -0.415 -0.9578 3123762 ChemDiv3_015923 Cn1cc(cc1C(=O)N2CCN(CC2)c3ccccc3)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D18 compound treatment 0.204 -0.00913 -0.23 0.201 -0.0141 -0.67 -0.6334 -0.8998 3043087 ChemDiv3_015924 CCn1cc(CCCC(=O)NCCN2CCN(C)CC2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D19 compound treatment 0.203 -0.0101 -0.26 0.202 -0.0131 -0.62 -0.6179 -0.9239 3123763 ChemDiv3_015925 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D20 compound treatment 0.168 -0.0451 -1.14 0.179 -0.0361 -1.71 -2.0124 -0.9809 3043089 ChemDiv3_015926 Oc1ccccc1c2cc(on2)C(=O)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D21 compound treatment 0.212 -0.00113 -0.03 0.212 -0.00307 -0.15 -0.1227 -0.8299 3123764 ChemDiv3_015927 Fc1ccc(NC(=O)Cc2noc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D22 compound treatment 0.197 -0.0161 -0.41 0.197 -0.0181 -0.85 -0.8923 -0.9427 3123765 ChemDiv3_015928 COc1ccc(CCNS(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D23 mock treatment 0.201 -0.0121 -0.31 0.205 -0.0101 -0.48 -0.5533 -0.9774 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 D24 mock treatment 0.215 0.00187 0.05 0.229 0.0139 0.66 0.4992 0.756 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E01 compound treatment 0.216 0.00287 0.07 0.236 0.0209 0.99 0.7511 0.757 3043091 ChemDiv3_015929 CC(C)N(Cc1nc(no1)c2cccc(C)c2)C(=O)C3CCC(=O)N3S(=O)(=O)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E02 compound treatment 0.216 0.00287 0.07 0.25 0.0349 1.65 1.219 0.7375 3123766 ChemDiv3_015930 Brc1ccc(s1)c2nc(c3cccs3)c([nH]2)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E03 compound treatment 0.206 -0.00713 -0.18 0.209 -0.00607 -0.29 -0.3302 -0.9749 3043093 ChemDiv3_015931 O=S(=O)(NCc1nc(no1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E04 compound treatment 0.195 -0.0181 -0.46 0.197 -0.0181 -0.85 -0.928 -0.9574 3043129 ChemDiv3_015932 CCc1ccc(NC(=O)Nc2nnc(s2)N(CC(C)C)CC(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E05 compound treatment 0.211 -0.00213 -0.05 0.207 -0.00807 -0.38 -0.3077 -0.7988 3043130 ChemDiv3_015933 C(NC1CCCCC1)c2nc(no2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E06 compound treatment 0.221 0.00787 0.2 0.237 0.0219 1.04 0.8739 0.8278 3043132 ChemDiv3_015934 Clc1ccc2cnn(C(=O)CCC(=O)NC3CCCc4ccccc34)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E07 compound treatment 0.202 -0.0111 -0.28 0.211 -0.00407 -0.19 -0.3349 -0.9828 1686198 ChemDiv3_015935 O=c1cc(nc2SCCCn21)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E08 compound treatment 0.243 0.0299 0.76 0.292 0.0769 3.64 3.1057 0.8361 3043133 ChemDiv3_015936 CCc1ccc(NC(=O)n2ncc3c(C)cccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E09 compound treatment 0.24 0.0269 0.68 0.248 0.0329 1.56 1.5813 0.9309 3043135 ChemDiv3_015937 CC(Oc1ccccc1)c2nc3ccccc3n2CCOc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E10 compound treatment 0.193 -0.0201 -0.51 0.22 0.00493 0.23 -0.195 -0.3483 3043136 ChemDiv3_015938 CN(Cc1ccccc1)c2nnc(NC(=O)NCc3ccccc3)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E11 compound treatment 0.21 -0.00313 -0.08 0.202 -0.0131 -0.62 -0.4927 -0.7911 3123767 ChemDiv3_015939 N=C1SC2CS(=O)(=O)CC2N1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E12 compound treatment 0.257 0.0439 1.11 0.258 0.0429 2.03 2.2194 0.9596 3123768 ChemDiv3_015940 CN1C(=O)c2ccccc2Sc3ccc(NC(=O)NCc4ccc(C)cc4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E13 compound treatment 0.191 -0.0221 -0.56 0.201 -0.0141 -0.67 -0.8658 -0.9963 3043139 ChemDiv3_015941 CC(C)NC(=O)CCCc1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E14 compound treatment 0.189 -0.0241 -0.61 0.189 -0.0261 -1.23 -1.3027 -0.9474 3123769 ChemDiv3_015942 CCCNC(=O)Nc1ccc2Sc3ccccc3C(=O)N(CC)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E15 compound treatment 0.205 -0.00813 -0.21 0.209 -0.00607 -0.29 -0.3481 -0.9866 3043141 ChemDiv3_015943 CC(C)CCNc1c2CCCc2nc3nncn13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E16 compound treatment 0.217 0.00387 0.1 0.218 0.00293 0.14 0.1673 0.9856 3123770 ChemDiv3_015944 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NCc4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E17 compound treatment 0.227 0.0139 0.35 0.232 0.0169 0.8 0.814 0.9315 3043143 ChemDiv3_015945 COc1ccc(Nc2cc(nc3nncn23)c4ccccc4)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E18 compound treatment 0.198 -0.0151 -0.38 0.205 -0.0101 -0.48 -0.607 -0.9941 3123771 ChemDiv3_015946 CNC(=O)CCC(=O)N1CCOc2ccc(C)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E19 compound treatment 0.207 -0.00613 -0.15 0.209 -0.00607 -0.29 -0.3124 -0.9581 3123772 ChemDiv3_015947 Fc1ccc(Cn2c(nc3ccccc23)C4CN(CC=C)C(=O)C4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E20 compound treatment 0.201 -0.0121 -0.31 0.208 -0.00707 -0.33 -0.4531 -0.9991 3043146 ChemDiv3_015948 CCc1ccc(cc1)c2cc3c(=O)n(CC(=O)NC4CCCC(C)C4C)nc(C)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E21 compound treatment 0.21 -0.00313 -0.08 0.208 -0.00707 -0.33 -0.2922 -0.8508 3123773 ChemDiv3_015949 CCN(Cc1nc(no1)c2ccc(C)cc2)C(=O)Nc3ccccc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E22 compound treatment 0.19 -0.0231 -0.58 0.194 -0.0211 -1.0 -1.1177 -0.9678 3043148 ChemDiv3_015950 CN(Cc1ccccc1)C(=O)Cn2ncn3cccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E23 mock treatment 0.222 0.00887 0.22 0.202 -0.0131 -0.62 -0.2782 -0.4232 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 E24 mock treatment 0.223 0.00987 0.25 0.23 0.0149 0.71 0.6756 0.9024 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F01 compound treatment 0.223 0.00987 0.25 0.244 0.0289 1.37 1.1436 0.8226 3123774 ChemDiv3_015951 COc1ccc(cc1)C2=NS(=O)(=O)N(C)C(=C2)C(=O)N(C)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F02 compound treatment 0.209 -0.00413 -0.1 0.245 0.0299 1.41 0.9268 0.6532 3123775 ChemDiv3_015952 CCOC(=O)c1ccc(NC(=O)Cc2noc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F03 compound treatment 0.216 0.00287 0.07 0.216 9.31E-4 0.04 0.0825 0.9711 3043150 ChemDiv3_015953 CN1C(=CC(=NS1(=O)=O)c2ccc(F)cc2)C(=O)N3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F04 compound treatment 0.221 0.00787 0.2 0.231 0.0159 0.75 0.6733 0.8644 3123776 ChemDiv3_015954 Cc1ccc2onc(CC(=O)NCc3cccc(Cl)c3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F05 compound treatment 0.229 0.0159 0.4 0.262 0.0469 2.22 1.8526 0.8217 3123777 ChemDiv3_015955 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F06 compound treatment 0.203 -0.0101 -0.26 0.201 -0.0141 -0.67 -0.6513 -0.9139 3043187 ChemDiv3_015956 OCCNC(=O)c1nnc(o1)c2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F07 compound treatment 0.2 -0.0131 -0.33 0.208 -0.00707 -0.33 -0.4709 -1.0 3043189 ChemDiv3_015957 CSc1cccc(c1)n2nnc(C(=O)N)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F08 compound treatment 0.202 -0.0111 -0.28 0.342 0.127 6.0 4.0441 0.6732 3043191 ChemDiv3_015958 O=C(Cn1ccn(c2ccccc2)c(=O)c1=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F09 compound treatment 0.217 0.00387 0.1 0.216 9.31E-4 0.04 0.1004 0.9348 3043192 ChemDiv3_015959 CCCCN(C)C(=O)c1nn(C)c-2c1CSc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F10 compound treatment 0.195 -0.0181 -0.46 0.201 -0.0141 -0.67 -0.7943 -0.9835 3043193 ChemDiv3_015960 Cc1c(sc2nc3CCCCn3c(=O)c12)C(=O)N4CCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F11 compound treatment 0.212 -0.00113 -0.03 0.219 0.00393 0.19 0.1113 0.592 3043195 ChemDiv3_015961 COc1ccc(cc1)C(=O)Nc2nn3c(CC(C)C)nnc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F12 compound treatment 0.206 -0.00713 -0.18 0.216 9.31E-4 0.04 -0.0963 -0.5191 3043196 ChemDiv3_015962 CCOc1ccc(CCNC(=O)c2cccc3C(=O)CCSc23)cc1OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F13 compound treatment 0.202 -0.0111 -0.28 0.218 0.00293 0.14 -0.1009 -0.3218 3123778 ChemDiv3_015963 CNC(=O)c1cc([nH]c1C)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F14 compound treatment 0.218 0.00487 0.12 0.215 -6.9E-5 0.0 0.0848 0.6882 3043198 ChemDiv3_015964 CN(C)CCNC(=O)c1nc(no1)c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F15 compound treatment 0.195 -0.0181 -0.46 0.199 -0.0161 -0.76 -0.8612 -0.9707 3123779 ChemDiv3_015965 CCc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCC(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F16 compound treatment 0.21 -0.00313 -0.08 0.208 -0.00707 -0.33 -0.2922 -0.8508 3043200 ChemDiv3_015966 O=C(NCc1ccccc1)N2CCOc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F17 compound treatment 0.21 -0.00313 -0.08 0.21 -0.00507 -0.24 -0.2253 -0.893 3123780 ChemDiv3_015967 Cn1cc(cc1C(=O)N2CCc3ccccc3C2)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F18 compound treatment 0.289 0.0759 1.92 0.27 0.0549 2.6 3.1927 0.9889 3123781 ChemDiv3_015968 CCn1cc(CCCC(=O)NCc2cc(Br)ccc2OC)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F19 compound treatment 0.204 -0.00913 -0.23 0.21 -0.00507 -0.24 -0.3326 -0.9998 3043203 ChemDiv3_015969 CCCCN(C)S(=O)(=O)c1ccc2N(CCOc2c1)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F20 compound treatment 0.175 -0.0381 -0.96 0.176 -0.0391 -1.85 -1.9876 -0.954 3123782 ChemDiv3_015970 CCC(C)NC(=O)c1cc(no1)c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F21 compound treatment 0.202 -0.0111 -0.28 0.204 -0.0111 -0.52 -0.5689 -0.9576 3043205 ChemDiv3_015971 CC1CCN(CC1)C(=O)Cc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F22 compound treatment 0.194 -0.0191 -0.48 0.19 -0.0251 -1.19 -1.1799 -0.9218 3123783 ChemDiv3_015972 Cc1ccc(C)c(c1)N2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F23 mock treatment 0.203 -0.0101 -0.26 0.211 -0.00407 -0.19 -0.317 -0.9901 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 F24 mock treatment 0.215 0.00187 0.05 0.226 0.0109 0.52 0.3989 0.7687 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G01 compound treatment 0.194 -0.0191 -0.48 0.204 -0.0111 -0.52 -0.7119 -0.9992 3043206 ChemDiv3_015973 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G02 compound treatment 0.209 -0.00413 -0.1 0.214 -0.00107 -0.05 -0.1095 -0.9447 3123784 ChemDiv3_015974 CCC(O)c1nc2ccccc2n1CCOc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G03 compound treatment 0.251 0.0379 0.96 0.268 0.0529 2.5 2.4465 0.9131 3043208 ChemDiv3_015975 O=C(CSc1ccccc1)NCc2nc(no2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G04 compound treatment 0.245 0.0319 0.81 0.246 0.0309 1.46 1.6038 0.9606 3123785 ChemDiv3_015976 CCc1ccc(NC(=O)Nc2nnc(s2)N3CCCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G05 compound treatment 0.205 -0.00813 -0.21 0.199 -0.0161 -0.76 -0.6824 -0.8672 3123786 ChemDiv3_015977 COc1ccc(cc1)c2noc(CN3C(=O)c4ccccc4C3=O)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G06 compound treatment 0.213 -1.25E-4 0.0 0.212 -0.00307 -0.15 -0.1048 -0.7223 3043210 ChemDiv3_015978 CC1CCCCN1C(=O)CCC(=O)n2ncc3cc(C)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G07 compound treatment 0.199 -0.0141 -0.36 0.208 -0.00707 -0.33 -0.4888 -0.9994 3123787 ChemDiv3_015979 CC(C)(C)OC(=O)N1CCC(CC1)c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G08 compound treatment 0.199 -0.0141 -0.36 0.207 -0.00807 -0.38 -0.5222 -0.9995 3043213 ChemDiv3_015980 COC(=O)c1ccccc1NC(=O)n2ncc3c(C)cccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G09 compound treatment 0.211 -0.00213 -0.05 0.214 -0.00107 -0.05 -0.0737 -0.9995 3123788 ChemDiv3_015981 CC(Oc1cccc(C)c1)c2nc3ccccc3n2CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G10 compound treatment 0.199 -0.0141 -0.36 0.204 -0.0111 -0.52 -0.6225 -0.9827 3043255 ChemDiv3_015982 CCCN(Cc1cccs1)C(=O)Nc2ccccc2CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G11 compound treatment 0.203 -0.0101 -0.26 0.201 -0.0141 -0.67 -0.6513 -0.9139 3043257 ChemDiv3_015983 CC(=O)/N=C/1\SC2CS(=O)(=O)CC2N1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G12 compound treatment 0.18 -0.0331 -0.84 0.174 -0.0411 -1.94 -1.965 -0.9294 3043258 ChemDiv3_015984 CCCNC(=O)Nc1ccc2Sc3ccccc3C(=O)N(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G13 compound treatment 0.192 -0.0211 -0.53 0.199 -0.0161 -0.76 -0.9148 -0.9851 3043260 ChemDiv3_015985 NC(=O)CCCc1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G14 compound treatment 0.196 -0.0171 -0.43 0.194 -0.0211 -1.0 -1.0104 -0.9304 3043261 ChemDiv3_015986 NC(=O)C1CCN(CC1)C(=O)CSCc2cnn(c2n3cccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G15 compound treatment 0.204 -0.00913 -0.23 0.199 -0.0161 -0.76 -0.7003 -0.8821 3043263 ChemDiv3_015987 CCN(CC)c1c2CCCc2nc3nncn13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G16 compound treatment 0.207 -0.00613 -0.15 0.204 -0.0111 -0.52 -0.4795 -0.8787 3043264 ChemDiv3_015988 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)N4CCN(CC4)c5ccc(Cl)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G17 compound treatment 0.161 -0.0521 -1.32 0.185 -0.0301 -1.42 -1.937 -0.9993 3123789 ChemDiv3_015989 Fc1ccc(cc1)S(=O)(=O)N2CCC(CC2)c3ccc(=O)n(n3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G18 compound treatment 0.202 -0.0111 -0.28 0.204 -0.0111 -0.52 -0.5689 -0.9576 3043266 ChemDiv3_015990 CC1CN(C(=O)CCC(=O)N(C)Cc2ccccc2)c3ccccc3O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G19 compound treatment 0.199 -0.0141 -0.36 0.201 -0.0141 -0.67 -0.7228 -0.9575 3123790 ChemDiv3_015991 Cc1ccc(C)c(Cn2ncc3ccccc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G20 compound treatment 0.231 0.0179 0.45 0.236 0.0209 0.99 1.0192 0.937 3123902 ChemDiv3_015992 CCc1ccc(cc1)c2cc3c(=O)n(CC(=O)NC(C)CCc4ccccc4)nc(C)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G21 compound treatment 0.212 -0.00113 -0.03 0.214 -0.00107 -0.05 -0.0558 -0.963 3043268 ChemDiv3_015993 CC(C)N(Cc1nc(no1)c2ccc(C)cc2)C(=O)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G22 compound treatment 0.197 -0.0161 -0.41 0.199 -0.0161 -0.76 -0.8254 -0.9574 3123903 ChemDiv3_015994 CCOc1ccc(CCNC(=O)Cn2nc(C)n3cccc3c2=O)cc1OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G23 mock treatment 0.198 -0.0151 -0.38 0.199 -0.0161 -0.76 -0.8075 -0.9495 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 G24 mock treatment 0.198 -0.0151 -0.38 0.206 -0.00907 -0.43 -0.5736 -0.9984 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H01 compound treatment 0.211 -0.00213 -0.05 0.212 -0.00307 -0.15 -0.1406 -0.9087 3043270 ChemDiv3_015995 CCC1CCCCN1C(=O)C2=CC(=NS(=O)(=O)N2C)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H02 compound treatment 0.215 0.00187 0.05 0.217 0.00193 0.09 0.0981 0.9534 3123904 ChemDiv3_015996 Cc1ccc(CCNC(=O)Cc2noc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H03 compound treatment 0.202 -0.0111 -0.28 0.209 -0.00607 -0.29 -0.4018 -1.0 3123905 ChemDiv3_015997 CN1C(=CC(=NS1(=O)=O)c2ccc(F)cc2)C(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H04 compound treatment 0.2 -0.0131 -0.33 0.203 -0.0121 -0.57 -0.6381 -0.9667 3043272 ChemDiv3_015998 CN1CCN(CCNC(=O)Cc2noc3ccc(C)cc23)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H05 compound treatment 0.205 -0.00813 -0.21 0.198 -0.0171 -0.81 -0.7158 -0.8597 3123906 ChemDiv3_015999 CN1C(=CC(=NS1(=O)=O)c2cccs2)C(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H06 compound treatment 0.191 -0.0221 -0.56 0.215 -6.9E-5 0.0 -0.3978 -0.7112 3043274 ChemDiv3_016000 O=C(Cn1ccn(Cc2ccccc2)c(=O)c1=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H07 compound treatment 0.2 -0.0131 -0.33 0.206 -0.00907 -0.43 -0.5378 -0.992 3123907 ChemDiv3_016001 CCOc1ccccc1n2nnc(C(=O)N)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H08 compound treatment 0.197 -0.0161 -0.41 0.202 -0.0131 -0.62 -0.7251 -0.9796 3123908 ChemDiv3_016002 Fc1ccc(cc1)C(=O)Cn2ccn(c3ccccc3)c(=O)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H09 compound treatment 0.164 -0.0491 -1.24 0.177 -0.0381 -1.8 -2.1508 -0.9836 3043276 ChemDiv3_016003 CN(C(=O)c1nn(C)c-2c1CSc3ccccc23)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H10 compound treatment 0.211 -0.00213 -0.05 0.208 -0.00707 -0.33 -0.2743 -0.8104 3123909 ChemDiv3_016004 Cc1c(sc2nc3CCCCn3c(=O)c12)C(=O)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H11 compound treatment 0.227 0.0139 0.35 0.234 0.0189 0.89 0.8809 0.9164 3043278 ChemDiv3_016005 COc1ccccc1C(=O)Nc2nn3c(nnc3s2)c4ccccc4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H12 compound treatment 0.202 -0.0111 -0.28 0.204 -0.0111 -0.52 -0.5689 -0.9576 3123910 ChemDiv3_016006 C=CCN(C(=O)c1cccc2C(=O)CCSc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H13 compound treatment 0.208 -0.00513 -0.13 0.215 -6.9E-5 0.0 -0.0939 -0.7247 3123911 ChemDiv3_016007 Cc1[nH]c(cc1C(=O)N2CCCCC2)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H14 compound treatment 0.204 -0.00913 -0.23 0.197 -0.0181 -0.85 -0.7671 -0.867 3043280 ChemDiv3_016008 O=C(N1CCOCC1)c2nc(no2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H15 compound treatment 0.193 -0.0201 -0.51 0.207 -0.00807 -0.38 -0.6295 -0.9899 3123912 ChemDiv3_016009 CC(C)CCn1c(SCc2ccc(F)cc2)nc3nccnc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H16 compound treatment 0.202 -0.0111 -0.28 0.196 -0.0191 -0.9 -0.8363 -0.8856 3043331 ChemDiv3_016010 Cc1ccc2OCCN(C(=O)Nc3cc(C)cc(C)c3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H17 compound treatment 0.198 -0.0151 -0.38 0.204 -0.0111 -0.52 -0.6404 -0.9881 3043332 ChemDiv3_016011 Cn1cc(cc1C(=O)N2CCCc3ccccc23)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H18 compound treatment 0.229 0.0159 0.4 0.221 0.00593 0.28 0.4821 0.9846 3043333 ChemDiv3_016012 Cc1ccc(Cn2cc(CCCC(=O)N3CCCC3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H19 compound treatment 0.208 -0.00513 -0.13 0.211 -0.00407 -0.19 -0.2276 -0.9815 3043335 ChemDiv3_016013 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)NCCc3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H20 compound treatment 0.195 -0.0181 -0.46 0.197 -0.0181 -0.85 -0.928 -0.9574 3043336 ChemDiv3_016014 CC(C)CNC(=O)c1cc(no1)c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H21 compound treatment 0.216 0.00287 0.07 0.226 0.0109 0.52 0.4168 0.7987 3043338 ChemDiv3_016015 COc1ccccc1CNC(=O)Cc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H22 compound treatment 0.201 -0.0121 -0.31 0.206 -0.00907 -0.43 -0.5199 -0.9865 3043339 ChemDiv3_016016 CCCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)ccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H23 mock treatment 0.206 -0.00713 -0.18 0.214 -0.00107 -0.05 -0.1631 -0.8718 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 H24 mock treatment 0.193 -0.0201 -0.51 0.208 -0.00707 -0.33 -0.5961 -0.9792 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I01 compound treatment 0.264 0.0509 1.29 0.232 0.0169 0.8 1.4755 0.9739 3123913 ChemDiv3_016017 O=C(NCc1nc(no1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I02 compound treatment 0.222 0.00887 0.22 0.221 0.00593 0.28 0.3569 0.9939 3123914 ChemDiv3_016018 CCC1N(CCn2c(C)ccc12)C(=O)Nc3ccc(CC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I03 compound treatment 0.22 0.00687 0.17 0.242 0.0269 1.27 1.0231 0.7963 3043341 ChemDiv3_016019 Cc1ccc(cc1)c2noc(CNC(=O)CC3CCCCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I04 compound treatment 0.195 -0.0181 -0.46 0.199 -0.0161 -0.76 -0.8612 -0.9707 3123915 ChemDiv3_016020 Clc1ccc2cnn(CC(=O)N3CCCCC3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I05 compound treatment 0.207 -0.00613 -0.15 0.199 -0.0161 -0.76 -0.6466 -0.8341 3043343 ChemDiv3_016021 CC(C)(C)OC(=O)N1CCN(CC1)c2ncnc3[nH]cnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I06 compound treatment 0.216 0.00287 0.07 0.21 -0.00507 -0.24 -0.118 -0.4714 3123916 ChemDiv3_016022 Cc1oc(nc1CN2C(=O)CN=C(c3ccccc3)c4ccccc24)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I07 compound treatment 0.213 -1.25E-4 0.0 0.209 -0.00607 -0.29 -0.2051 -0.7149 3123917 ChemDiv3_016023 COc1cccc(Cn2nnc3c(O)nc(nc23)C4CCN(CC4)C(=O)c5ccccc5)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I08 compound treatment 0.225 0.0119 0.3 0.244 0.0289 1.37 1.1794 0.8423 3043346 ChemDiv3_016024 CCc1ccc(CNC(=O)CCC(=O)n2ncc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I09 compound treatment 0.208 -0.00513 -0.13 0.215 -6.9E-5 0.0 -0.0939 -0.7247 3123918 ChemDiv3_016025 CCC(Oc1cccc(C)c1)c2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I10 compound treatment 0.216 0.00287 0.07 0.21 -0.00507 -0.24 -0.118 -0.4714 3043348 ChemDiv3_016026 CCCN(Cc1cccs1)C(=O)Nc2cc(OC)cc(OC)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I11 compound treatment 0.213 -1.25E-4 0.0 0.208 -0.00707 -0.33 -0.2385 -0.7138 3123919 ChemDiv3_016027 CC(C)C(=O)/N=C/1\SC2CS(=O)(=O)CC2N1CCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I12 compound treatment 0.254 0.0409 1.03 0.252 0.0369 1.75 1.9653 0.9687 3123920 ChemDiv3_016028 CC(NC(=O)Nc1ccc2Sc3ccccc3C(=O)N(C)c2c1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I13 compound treatment 0.207 -0.00613 -0.15 0.207 -0.00807 -0.38 -0.3792 -0.9212 3043350 ChemDiv3_016029 O=C(CCCc1nc(no1)c2ccccc2)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I14 compound treatment 0.202 -0.0111 -0.28 0.201 -0.0141 -0.67 -0.6692 -0.9267 3123921 ChemDiv3_016030 O=C(CSCc1cnn(c1n2cccc2)c3ccccc3)N4CCC(CC4)N5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I15 compound treatment 0.211 -0.00213 -0.05 0.206 -0.00907 -0.43 -0.3411 -0.7895 3043352 ChemDiv3_016031 CC(C)Nc1cc(nc2nncn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I16 compound treatment 0.219 0.00587 0.15 0.212 -0.00307 -0.15 0.0024 0.0118 3123922 ChemDiv3_016032 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)NCc4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I17 compound treatment 0.187 -0.0261 -0.66 0.194 -0.0211 -1.0 -1.1713 -0.9801 3043354 ChemDiv3_016033 CCCc1ccc(cc1)S(=O)(=O)N2CCC(CC2)c3ccc(=O)n(n3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I18 compound treatment 0.21 -0.00313 -0.08 0.21 -0.00507 -0.24 -0.2253 -0.893 3123923 ChemDiv3_016034 CC1CN(C(=O)CCC(=O)N2CCN(CC2)c3ccccn3)c4ccccc4O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I19 compound treatment 0.276 0.0629 1.59 0.273 0.0579 2.74 3.0605 0.9665 3123924 ChemDiv3_016035 COc1ccc(cc1OC)C2=Nc3cc(ccc3NC(=N2)c4ccncc4)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I20 compound treatment 0.202 -0.0111 -0.28 0.212 -0.00307 -0.15 -0.3015 -0.9526 3043356 ChemDiv3_016036 CCc1ccc(cc1)c2cc3c(=O)n(CC(=O)NCCN4CCOCC4)nc(C)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I21 compound treatment 0.216 0.00287 0.07 0.22 0.00493 0.23 0.2162 0.8855 3043415 ChemDiv3_016037 Clc1ccc(cc1)c2noc(CNC(=O)NC3CCCCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I22 compound treatment 0.205 -0.00813 -0.21 0.203 -0.0121 -0.57 -0.5487 -0.9048 3043416 ChemDiv3_016038 CC(C(=O)N1CCN(CC1)c2ccccn2)n3ncn4cccc4c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I23 mock treatment 0.195 -0.0181 -0.46 0.2 -0.0151 -0.71 -0.8277 -0.9772 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 I24 mock treatment 0.205 -0.00813 -0.21 0.217 0.00193 0.09 -0.0807 -0.359 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J01 compound treatment 0.213 -1.25E-4 0.0 0.215 -6.9E-5 0.0 -0.0045 -0.9999 3043418 ChemDiv3_016039 CCN(CC)C(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J02 compound treatment 0.207 -0.00613 -0.15 0.204 -0.0111 -0.52 -0.4795 -0.8787 3043420 ChemDiv3_016040 CC(C)N(Cc1ccccc1)C(=O)Cc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J03 compound treatment 0.193 -0.0201 -0.51 0.199 -0.0161 -0.76 -0.8969 -0.981 3043421 ChemDiv3_016041 CCN(CC)C(=O)C1=CC(=NS(=O)(=O)N1C)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J04 compound treatment 0.225 0.0119 0.3 0.227 0.0119 0.56 0.6111 0.9564 3043423 ChemDiv3_016042 COc1cc(cc(OC)c1OC)c2cc(NC(=O)Cc3noc4ccc(C)cc34)on2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J05 compound treatment 0.179 -0.0341 -0.86 0.178 -0.0371 -1.75 -1.8492 -0.9467 3043424 ChemDiv3_016043 CC(C)CNC(=O)C1=CC(=NS(=O)(=O)N1C)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J06 compound treatment 0.218 0.00487 0.12 0.223 0.00793 0.37 0.3523 0.8926 3043425 ChemDiv3_016044 Cc1ccc(Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J07 compound treatment 0.258 0.0449 1.13 0.259 0.0439 2.08 2.2708 0.9596 3123925 ChemDiv3_016045 O=C(NCC1(CCCC1)c2ccccc2)c3noc-4c3COc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J08 compound treatment 0.196 -0.0171 -0.43 0.203 -0.0121 -0.57 -0.7096 -0.9907 3123926 ChemDiv3_016046 O=C(Cn1ccn(c2ccccc2)c(=O)c1=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J09 compound treatment 0.216 0.00287 0.07 0.232 0.0169 0.8 0.6174 0.7682 3043427 ChemDiv3_016047 Cn1nc(C(=O)NC2CCCc3ccccc23)c4CSc5ccccc5-c41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J10 compound treatment 0.198 -0.0151 -0.38 0.203 -0.0121 -0.57 -0.6738 -0.9811 3123927 ChemDiv3_016048 CCC(C)NC(=O)c1cccc2C(=O)CCSc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J11 compound treatment 0.22 0.00687 0.17 0.22 0.00493 0.23 0.2877 0.9896 3123928 ChemDiv3_016049 COc1cccc(c1)C(=O)Nc2nn3c(nnc3s2)c4ccc(OC)c(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J12 compound treatment 0.2 -0.0131 -0.33 0.198 -0.0171 -0.81 -0.8052 -0.9229 3043430 ChemDiv3_016050 CC(C)CCNC(=O)c1cccc2C(=O)CCSc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J13 compound treatment 0.215 0.00187 0.05 0.209 -0.00607 -0.29 -0.1693 -0.5824 3123929 ChemDiv3_016051 CN(Cc1ccco1)C(=O)c2cc([nH]c2C)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J14 compound treatment 0.21 -0.00313 -0.08 0.206 -0.00907 -0.43 -0.359 -0.8236 3043432 ChemDiv3_016052 CC1CCCN(CCCNC(=O)c2nc(no2)c3cccnc3)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J15 compound treatment 0.201 -0.0121 -0.31 0.207 -0.00807 -0.38 -0.4865 -0.9941 3123930 ChemDiv3_016053 CCC(Sc1nc2nccnc2c(=O)n1Cc3ccc4OCOc4c3)C(=O)NC5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J16 compound treatment 0.207 -0.00613 -0.15 0.2 -0.0151 -0.71 -0.6132 -0.8412 3124045 ChemDiv3_016054 CCOC(=O)c1ccc(NC(=O)N2CC(C)Oc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J17 compound treatment 0.192 -0.0211 -0.53 0.206 -0.00907 -0.43 -0.6808 -0.9941 3043434 ChemDiv3_016055 Cn1cc(cc1C(=O)N2CCC(Cc3ccccc3)CC2)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J18 compound treatment 0.202 -0.0111 -0.28 0.2 -0.0151 -0.71 -0.7026 -0.9174 3124046 ChemDiv3_016056 CNC(=O)CCCc1cn(Cc2ccc(C)cc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J19 compound treatment 0.21 -0.00313 -0.08 0.21 -0.00507 -0.24 -0.2253 -0.893 3043436 ChemDiv3_016057 CC1CCCC(C1C)N(C)S(=O)(=O)c2ccc3N(CCOc3c2)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J20 compound treatment 0.181 -0.0321 -0.81 0.191 -0.0241 -1.14 -1.3789 -0.9863 3124047 ChemDiv3_016058 COc1ccc(CCNC(=O)c2cc(no2)c3ccccc3O)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J21 compound treatment 0.202 -0.0111 -0.28 0.201 -0.0141 -0.67 -0.6692 -0.9267 3124048 ChemDiv3_016059 CCN(C(=O)Cc1noc2ccccc12)c3cc(C)ccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J22 compound treatment 0.234 0.0209 0.53 0.222 0.00693 0.33 0.6049 0.9737 3043438 ChemDiv3_016060 CCN(Cc1ccccc1)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J23 mock treatment 0.197 -0.0161 -0.41 0.203 -0.0121 -0.57 -0.6917 -0.9864 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 J24 mock treatment 0.207 -0.00613 -0.15 0.206 -0.00907 -0.43 -0.4127 -0.9053 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K01 compound treatment 0.249 0.0359 0.91 0.259 0.0439 2.08 2.1099 0.931 3124049 ChemDiv3_016061 O=C(NCc1nc(no1)c2ccccc2)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K02 compound treatment 0.209 -0.00413 -0.1 0.222 0.00693 0.33 0.1579 0.4593 3043498 ChemDiv3_016062 CC1CC(C)CN(C1)c2nnc(NC(=O)Nc3cc(C)cc(C)c3)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K03 compound treatment 0.215 0.00187 0.05 0.208 -0.00707 -0.33 -0.2028 -0.6008 3043499 ChemDiv3_016063 CC(C)(C)CC(=O)NCc1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K04 compound treatment 0.216 0.00287 0.07 0.224 0.00893 0.42 0.3499 0.8168 3043501 ChemDiv3_016064 Clc1ccc2cnn(CC(=O)NC3CCCC3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K05 compound treatment 0.207 -0.00613 -0.15 0.201 -0.0141 -0.67 -0.5798 -0.849 3043503 ChemDiv3_016065 Cc1ccc(NC(=O)N2CCC(O)C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K06 compound treatment 0.215 0.00187 0.05 0.207 -0.00807 -0.38 -0.2362 -0.6145 3043504 ChemDiv3_016066 CCOC(=O)C1CCCN(C1)C(=O)CCCC(=O)n2ncc3cc(C)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K07 compound treatment 0.224 0.0109 0.27 0.23 0.0149 0.71 0.6935 0.9155 3043506 ChemDiv3_016067 O=c1cc(nc2scc(c3ccccc3)n12)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K08 compound treatment 0.22 0.00687 0.17 0.222 0.00693 0.33 0.3546 0.956 3043507 ChemDiv3_016068 CCCC1N(CCn2c(C)ccc12)C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K09 compound treatment 0.211 -0.00213 -0.05 0.212 -0.00307 -0.15 -0.1406 -0.9087 3124050 ChemDiv3_016069 CCC(Oc1ccccc1)c2nc3ccccc3n2CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K10 compound treatment 0.252 0.0389 0.98 0.251 0.0359 1.7 1.8961 0.9662 3124051 ChemDiv3_016070 CCc1ccc(CN(Cc2c[nH]nc2c3ccc(OC)cc3)C(=O)Nc4ccc(C)cc4C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K11 compound treatment 0.207 -0.00613 -0.15 0.202 -0.0131 -0.62 -0.5464 -0.8578 3043508 ChemDiv3_016071 Cc1ccc(cc1)c2nccnn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K12 compound treatment 0.203 -0.0101 -0.26 0.201 -0.0141 -0.67 -0.6513 -0.9139 3043510 ChemDiv3_016072 CCCCN(CC)C(=O)Nc1ccc2Sc3ccccc3C(=O)N(CC)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K13 compound treatment 0.214 8.75E-4 0.02 0.206 -0.00907 -0.43 -0.2875 -0.6697 3124052 ChemDiv3_016073 CN(C)C(=O)CCCc1nc(no1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K14 compound treatment 0.207 -0.00613 -0.15 0.199 -0.0161 -0.76 -0.6466 -0.8341 3043512 ChemDiv3_016074 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K15 compound treatment 0.203 -0.0101 -0.26 0.208 -0.00707 -0.33 -0.4173 -0.9913 3124053 ChemDiv3_016075 C(Nc1cc(nc2nncn12)c3ccccc3)C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K16 compound treatment 0.199 -0.0141 -0.36 0.203 -0.0121 -0.57 -0.656 -0.9745 3124054 ChemDiv3_016076 Cc1c(oc2CCc3cn[nH]c3-c12)C(=O)NCCCN4CCN(CC4)c5cc(C)ccc5C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K17 compound treatment 0.197 -0.0161 -0.41 0.202 -0.0131 -0.62 -0.7251 -0.9796 3043515 ChemDiv3_016077 Clc1cccc(c1)n2nnc(n2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K18 compound treatment 0.197 -0.0161 -0.41 0.201 -0.0141 -0.67 -0.7586 -0.9724 3124055 ChemDiv3_016078 CC1CN(C(=O)CCC(=O)NC2CCCC2)c3ccccc3O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K19 compound treatment 0.195 -0.0181 -0.46 0.203 -0.0121 -0.57 -0.7275 -0.9941 3043517 ChemDiv3_016079 C(Nc1c2CCCc2nc3nncn13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K20 compound treatment 0.202 -0.0111 -0.28 0.201 -0.0141 -0.67 -0.6692 -0.9267 3124056 ChemDiv3_016080 O=C(C1CCCN1c2nnc(s2)N3CCCC3=O)N4CCN(CC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K21 compound treatment 0.229 0.0159 0.4 0.226 0.0109 0.52 0.6492 0.9922 3043519 ChemDiv3_016081 COc1ccc(cc1)c2noc(CNC(=O)Nc3cccc(C)c3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K22 compound treatment 0.201 -0.0121 -0.31 0.202 -0.0131 -0.62 -0.6536 -0.9477 3124057 ChemDiv3_016082 CC(C)NC(=O)C(C)n1ncn2cccc2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K23 mock treatment 0.196 -0.0171 -0.43 0.202 -0.0131 -0.62 -0.743 -0.9849 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 K24 mock treatment 0.231 0.0179 0.45 0.233 0.0179 0.85 0.9189 0.9566 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L01 compound treatment 0.22 0.00687 0.17 0.226 0.0109 0.52 0.4883 0.8956 3043521 ChemDiv3_016083 COc1ccc(cc1)C2=NS(=O)(=O)N(C)C(=C2)C(=O)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L02 compound treatment 0.218 0.00487 0.12 0.227 0.0119 0.56 0.486 0.8418 3124058 ChemDiv3_016084 CCOc1ccc(CCNC(=O)Cc2noc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L03 compound treatment 0.219 0.00587 0.15 0.217 0.00193 0.09 0.1696 0.9727 3124059 ChemDiv3_016085 COc1ccc(cc1OC)C2=NS(=O)(=O)N(C)C(=C2)C(=O)N3CCC(C)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L04 compound treatment 0.208 -0.00513 -0.13 0.208 -0.00707 -0.33 -0.3279 -0.9149 3043523 ChemDiv3_016086 CCN1CCCC1CNC(=O)c2nnc(Cc3cccc(F)c3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L05 compound treatment 0.223 0.00987 0.25 0.21 -0.00507 -0.24 0.0071 0.0205 3124060 ChemDiv3_016087 CC1CCCCN1C(=O)Cn2nc(NC(=O)C3=CC(=NS(=O)(=O)N3C)c4ccc(C)cc4)cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L06 compound treatment 0.214 8.75E-4 0.02 0.215 -6.9E-5 0.0 0.0133 0.5965 3043526 ChemDiv3_016088 Clc1ccc(Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L07 compound treatment 0.217 0.00387 0.1 0.21 -0.00507 -0.24 -0.1002 -0.3869 3042437 ChemDiv3_016089 CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2noc-3c2COc4ccccc34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L08 compound treatment 0.198 -0.0151 -0.38 0.205 -0.0101 -0.48 -0.607 -0.9941 3042439 ChemDiv3_016090 CCc1ccc(NC(=O)c2n[nH]c-3c2CSc4ccccc34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L09 compound treatment 0.226 0.0129 0.33 0.22 0.00493 0.23 0.395 0.9866 3042440 ChemDiv3_016091 Cn1nc(C(=O)Nc2cccnc2)c3CSc4ccccc4-c31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L10 compound treatment 0.208 -0.00513 -0.13 0.206 -0.00907 -0.43 -0.3948 -0.8814 3042441 ChemDiv3_016092 CC1CCCCN1C(=O)c2cccc3C(=O)CCSc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L11 compound treatment 0.24 0.0269 0.68 0.235 0.0199 0.94 1.1467 0.9871 3042443 ChemDiv3_016093 COc1cccc(c1)C(=O)Nc2nn3c(COc4ccccc4)nnc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L12 compound treatment 0.215 0.00187 0.05 0.22 0.00493 0.23 0.1984 0.8338 3042444 ChemDiv3_016094 Cc1ccc(CCNC(=O)c2cccc3C(=O)CCSc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L13 compound treatment 0.202 -0.0111 -0.28 0.207 -0.00807 -0.38 -0.4686 -0.9888 3124061 ChemDiv3_016095 Cc1[nH]c(cc1C(=O)NCCCN2CCN(CC2)C3CCCCC3)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L14 compound treatment 0.21 -0.00313 -0.08 0.207 -0.00807 -0.38 -0.3256 -0.8358 3042446 ChemDiv3_016096 CN1CCN(CCNC(=O)c2nc(no2)c3cccnc3)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L15 compound treatment 0.218 0.00487 0.12 0.216 9.31E-4 0.04 0.1183 0.9037 3124062 ChemDiv3_016097 COc1ccc(Cl)cc1NC(=O)CSc2nc3nccnc3c(=O)n2Cc4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L16 compound treatment 0.211 -0.00213 -0.05 0.206 -0.00907 -0.43 -0.3411 -0.7895 3042448 ChemDiv3_016098 CC1CN(C(=O)Nc2ccccc2)c3cc(C)ccc3O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L17 compound treatment 0.206 -0.00713 -0.18 0.213 -0.00207 -0.1 -0.1965 -0.9588 3124063 ChemDiv3_016099 CC(C)c1ccc(NC(=O)c2cc(cn2C)S(=O)(=O)N3CCCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L18 compound treatment 0.19 -0.0231 -0.58 0.198 -0.0171 -0.81 -0.984 -0.9875 3042450 ChemDiv3_016100 CNC(=O)CCCc1cn(Cc2ccccc2Cl)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L19 compound treatment 0.208 -0.00513 -0.13 0.219 0.00393 0.19 0.0398 0.1756 3124064 ChemDiv3_016101 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)Nc4cccc(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L20 compound treatment 0.172 -0.0411 -1.04 0.168 -0.0471 -2.23 -2.3086 -0.94 3124065 ChemDiv3_016102 Oc1ccccc1c2cc(on2)C(=O)NCc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L21 compound treatment 0.204 -0.00913 -0.23 0.202 -0.0131 -0.62 -0.6 -0.9098 3042453 ChemDiv3_016103 CCN(C(=O)Cc1noc2ccccc12)c3cc(OC)ccc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L22 compound treatment 0.197 -0.0161 -0.41 0.203 -0.0121 -0.57 -0.6917 -0.9864 3124066 ChemDiv3_016104 OC(=O)c1cc(c2cccc(O)c2)c3c(n[nH]c3n1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L23 mock treatment 0.208 -0.00513 -0.13 0.214 -0.00107 -0.05 -0.1274 -0.9157 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 L24 mock treatment 0.237 0.0239 0.6 0.244 0.0289 1.37 1.3939 0.9324 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M01 compound treatment 0.226 0.0129 0.33 0.246 0.0309 1.46 1.2641 0.8439 3042455 ChemDiv3_016105 O=C(Cc1ccccc1)NCc2nc(no2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M02 compound treatment 0.199 -0.0141 -0.36 0.217 0.00193 0.09 -0.188 -0.51 3124067 ChemDiv3_016106 CCc1ccc(NC(=O)Nc2nnc(s2)N(C)Cc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M03 compound treatment 0.221 0.00787 0.2 0.217 0.00193 0.09 0.2053 0.9375 3124068 ChemDiv3_016107 O=C(CC(c1ccccc1)c2ccccc2)NCc3nc(no3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M04 compound treatment 0.21 -0.00313 -0.08 0.214 -0.00107 -0.05 -0.0916 -0.9767 3042457 ChemDiv3_016108 CC1CCCCN1CCCNC(=O)Cn2ncc3ccc(Cl)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M05 compound treatment 0.213 -1.25E-4 0.0 0.211 -0.00407 -0.19 -0.1382 -0.7186 3124069 ChemDiv3_016109 CC1CCN(CC1)c2nc(Cc3ccc(Cl)cc3Cl)nc4n(C)nnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M06 compound treatment 0.224 0.0109 0.27 0.222 0.00693 0.33 0.4261 0.9962 3042459 ChemDiv3_016110 O=C(CCC(=O)n1ncc2ccccc12)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M07 compound treatment 0.207 -0.00613 -0.15 0.209 -0.00607 -0.29 -0.3124 -0.9581 3124070 ChemDiv3_016111 CC(C)Cn1c(nc2ccccc12)C(O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M08 compound treatment 0.217 0.00387 0.1 0.206 -0.00907 -0.43 -0.2339 -0.5318 3124071 ChemDiv3_016112 CCCC1N(CCn2c(C)ccc12)C(=O)Nc3cc(Cl)ccc3C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M09 compound treatment 0.199 -0.0141 -0.36 0.197 -0.0181 -0.85 -0.8565 -0.9251 3042461 ChemDiv3_016113 C=CCc1ccccc1OCc2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M10 compound treatment 0.228 0.0149 0.38 0.21 -0.00507 -0.24 0.0965 0.2164 3124072 ChemDiv3_016114 CC1CCCN(C1)c2nnc(NC(=O)NCc3ccc(C)cc3)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M11 compound treatment 0.236 0.0229 0.58 0.238 0.0229 1.08 1.1755 0.9567 3042529 ChemDiv3_016115 Clc1ccc(cc1)c2cnnc(n2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M12 compound treatment 0.228 0.0149 0.38 0.216 9.31E-4 0.04 0.2971 0.7845 3124182 ChemDiv3_016116 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)N4CCCCC4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M13 compound treatment 0.224 0.0109 0.27 0.215 -6.9E-5 0.0 0.1921 0.6987 3043363 ChemDiv3_016117 COC(=O)c1ccccc1NC(=O)Cn2c(CCC(=O)O)ccc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M14 compound treatment 0.215 0.00187 0.05 0.214 -0.00107 -0.05 -0.0022 -0.0319 3043365 ChemDiv3_016118 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NC4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M15 compound treatment 0.204 -0.00913 -0.23 0.207 -0.00807 -0.38 -0.4329 -0.971 3043366 ChemDiv3_016119 C=CCNc1cc(nc2nncn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M16 compound treatment 0.214 8.75E-4 0.02 0.202 -0.0131 -0.62 -0.4212 -0.6814 3043368 ChemDiv3_016120 CC1CCCC(NC2=NS(=O)(=O)C(=C2C)c3ccc(C)cc3)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M17 compound treatment 0.209 -0.00413 -0.1 0.211 -0.00407 -0.19 -0.2098 -0.9587 3043369 ChemDiv3_016121 c1ccc(cc1)c2nnn(n2)c3cnc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M18 compound treatment 0.207 -0.00613 -0.15 0.21 -0.00507 -0.24 -0.2789 -0.9777 3043371 ChemDiv3_016122 O=C(CCC(=O)N1CCOc2ccccc12)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M19 compound treatment 0.199 -0.0141 -0.36 0.198 -0.0171 -0.81 -0.8231 -0.9328 3124183 ChemDiv3_016123 O=c1c2CN(Cc3ccccc3)CCc2[nH]c4nncn14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M20 compound treatment 0.2 -0.0131 -0.33 0.206 -0.00907 -0.43 -0.5378 -0.992 3043373 ChemDiv3_016124 O=C(NCc1ccccc1)C2CCCN2c3nnc(s3)N4CCCC4=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M21 compound treatment 0.215 0.00187 0.05 0.222 0.00693 0.33 0.2652 0.8011 3124184 ChemDiv3_016125 COc1ccc(cc1)c2noc(CN(C(C)C)C(=O)Nc3cccc(C)c3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M22 compound treatment 0.211 -0.00213 -0.05 0.208 -0.00707 -0.33 -0.2743 -0.8104 3124185 ChemDiv3_016126 CC1CCCCN1C(=O)C2=CC(=NS(=O)(=O)N2C)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M23 mock treatment 0.199 -0.0141 -0.36 0.199 -0.0161 -0.76 -0.7897 -0.9408 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 M24 mock treatment 0.219 0.00587 0.15 0.246 0.0309 1.46 1.139 0.7749 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N01 compound treatment 0.22 0.00687 0.17 0.215 -6.9E-5 0.0 0.1206 0.6937 3043375 ChemDiv3_016127 CCN1CCN(CC1)C(=O)C2=CC(=NS(=O)(=O)N2C)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N02 compound treatment 0.203 -0.0101 -0.26 0.197 -0.0181 -0.85 -0.785 -0.8803 3124186 ChemDiv3_016128 CCN1CCN(Cc2ccc(NC(=O)Cc3noc4ccccc34)cc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N03 compound treatment 0.218 0.00487 0.12 0.217 0.00193 0.09 0.1517 0.9891 3043377 ChemDiv3_016129 CN1C(=CC(=NS1(=O)=O)c2ccco2)C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N04 compound treatment 0.203 -0.0101 -0.26 0.203 -0.0121 -0.57 -0.5844 -0.9346 3124187 ChemDiv3_016130 CCCNC(=O)c1nnc(Cc2ccc(OC)c(OC)c2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N05 compound treatment 0.209 -0.00413 -0.1 0.212 -0.00307 -0.15 -0.1763 -0.9869 3043379 ChemDiv3_016131 COC(=O)c1cc(cn1C)S(=O)(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N06 compound treatment 0.214 8.75E-4 0.02 0.212 -0.00307 -0.15 -0.0869 -0.5924 3043440 ChemDiv3_016132 NS(=O)(=O)c1ccc(CCn2ccn(CC(=O)NCCC3=CCCCC3)c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N07 compound treatment 0.261 0.0479 1.21 0.25 0.0349 1.65 2.0235 0.9883 3043442 ChemDiv3_016133 CSc1cccc(NC(=O)c2noc-3c2CSc4ccccc34)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N08 compound treatment 0.209 -0.00413 -0.1 0.207 -0.00807 -0.38 -0.3435 -0.8686 3043443 ChemDiv3_016134 COc1ccc(NC(=O)c2sc3nc4CCCCCn4c(=O)c3c2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N09 compound treatment 0.216 0.00287 0.07 0.205 -0.0101 -0.48 -0.2852 -0.5923 3043444 ChemDiv3_016135 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3nn(C)c-4c3CSc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N10 compound treatment 0.213 -1.25E-4 0.0 0.214 -0.00107 -0.05 -0.038 -0.7499 3043446 ChemDiv3_016136 CC1CCN(CC1)C(=O)c2cccc3C(=O)CCSc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N11 compound treatment 0.235 0.0219 0.55 0.218 0.00293 0.14 0.4891 0.8578 3043447 ChemDiv3_016137 O=C(Cc1ccccc1)Nc2nn3c(COc4ccccc4)nnc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N12 compound treatment 0.21 -0.00313 -0.08 0.217 0.00193 0.09 0.0087 0.0719 3124188 ChemDiv3_016138 CC1CCCCC1NC(=O)c2cccc3C(=O)CCSc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N13 compound treatment 0.214 8.75E-4 0.02 0.216 9.31E-4 0.04 0.0468 0.9493 3043450 ChemDiv3_016139 Cc1cccc(Cn2nc(Cc3cccnc3)c4ccccc4c2=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N14 compound treatment 0.2 -0.0131 -0.33 0.201 -0.0141 -0.67 -0.7049 -0.9484 3124189 ChemDiv3_016140 O=C(C1CCN(CC1)C(=O)N2CCOc3ccccc23)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N15 compound treatment 0.223 0.00987 0.25 0.228 0.0129 0.61 0.6088 0.922 3043451 ChemDiv3_016141 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N16 compound treatment 0.205 -0.00813 -0.21 0.21 -0.00507 -0.24 -0.3147 -0.9971 3042463 ChemDiv3_016142 CCOc1ccccc1NC(=O)N2CCOc3ccc(Cl)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N17 compound treatment 0.207 -0.00613 -0.15 0.203 -0.0121 -0.57 -0.5129 -0.8676 3124190 ChemDiv3_016143 CN(C(=O)c1cc(cn1C)S(=O)(=O)N2CCCC2)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N18 compound treatment 0.161 -0.0521 -1.32 0.158 -0.0571 -2.7 -2.8395 -0.9457 3124191 ChemDiv3_016144 CCN1CCCC1CNC(=O)c2ccc3c(c2)sc4nc(cn43)c5cccc(OC)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N19 compound treatment 0.213 -1.25E-4 0.0 0.213 -0.00207 -0.1 -0.0714 -0.7296 3043454 ChemDiv3_016145 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)N(C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N20 compound treatment 0.2 -0.0131 -0.33 0.203 -0.0121 -0.57 -0.6381 -0.9667 3124192 ChemDiv3_016146 O=C1COc2cc(ccc2N1)S(=O)(=O)N3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N21 compound treatment 0.21 -0.00313 -0.08 0.212 -0.00307 -0.15 -0.1585 -0.9592 3043456 ChemDiv3_016147 Clc1ccc(CCNC(=O)Cc2noc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N22 compound treatment 0.205 -0.00813 -0.21 0.205 -0.0101 -0.48 -0.4818 -0.9294 3124193 ChemDiv3_016148 CN1C(C(C(=O)NCCCN2CCCCC2)c3ccccc3C1=O)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N23 mock treatment 0.201 -0.0121 -0.31 0.204 -0.0111 -0.52 -0.5868 -0.9675 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 N24 mock treatment 0.204 -0.00913 -0.23 0.212 -0.00307 -0.15 -0.2657 -0.975 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O01 compound treatment 0.217 0.00387 0.1 0.207 -0.00807 -0.38 -0.2004 -0.509 3043458 ChemDiv3_016149 COc1ccc(cc1)c2noc(CNC(=O)COc3ccccc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O02 compound treatment 0.218 0.00487 0.12 0.224 0.00893 0.42 0.3857 0.8769 3124194 ChemDiv3_016150 Cc1ccc2cnn(CCCC(=O)NCc3ccccc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O03 compound treatment 0.227 0.0139 0.35 0.219 0.00393 0.19 0.3795 0.9559 3124195 ChemDiv3_016151 O=C(CCC1CCCC1)NCc2nc(no2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O04 compound treatment 0.209 -0.00413 -0.1 0.212 -0.00307 -0.15 -0.1763 -0.9869 3043460 ChemDiv3_016152 CC1CCCC(NC(=O)Cn2ncc3c(Cl)cccc23)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O05 compound treatment 0.207 -0.00613 -0.15 0.209 -0.00607 -0.29 -0.3124 -0.9581 3124196 ChemDiv3_016153 C1CC2CN(CCN2C1)c3ncnc4[nH]cnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O06 compound treatment 0.229 0.0159 0.4 0.211 -0.00407 -0.19 0.1478 0.3321 3124197 ChemDiv3_016154 Cc1ccc2n(ncc2c1)C(=O)CCCC(=O)NC3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O07 compound treatment 0.209 -0.00413 -0.1 0.211 -0.00407 -0.19 -0.2098 -0.9587 1544850 ChemDiv3_016155 CC(C)n1c(nc2ccccc12)C(O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O08 compound treatment 0.198 -0.0151 -0.38 0.229 0.0139 0.66 0.1953 0.2564 3124198 ChemDiv3_016156 CCCCN(C)c1nnc(NC(=O)Nc2cccc(C)c2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O09 compound treatment 0.226 0.0129 0.33 0.225 0.00993 0.47 0.5621 0.984 3042464 ChemDiv3_016157 CC(C)n1c(COc2cc(C)ccc2C)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O10 compound treatment 0.215 0.00187 0.05 0.212 -0.00307 -0.15 -0.0691 -0.4525 3042466 ChemDiv3_016158 Fc1ccc(CN2C(=O)c3ccccc3OC42CCN(CC4)C(=O)NC5CCCC5)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O11 compound treatment 0.203 -0.0101 -0.26 0.205 -0.0101 -0.48 -0.5176 -0.9577 3042467 ChemDiv3_016159 O=C(CCCc1nc(no1)c2ccccc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O12 compound treatment 0.239 0.0259 0.65 0.258 0.0429 2.03 1.8977 0.8899 3042469 ChemDiv3_016160 CCN1C(=O)c2ccccc2Sc3ccc(NC(=O)NCc4ccccc4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O13 compound treatment 0.209 -0.00413 -0.1 0.205 -0.0101 -0.48 -0.4103 -0.8421 3042470 ChemDiv3_016161 COc1cccc(c1)c2noc(n2)C(C)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O14 compound treatment 0.227 0.0139 0.35 0.251 0.0359 1.7 1.4491 0.8355 3124199 ChemDiv3_016162 O=C(CCSCc1cnn(c1n2cccc2)c3ccccc3)NCc4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O15 compound treatment 0.328 0.115 2.9 0.13 -0.0851 -4.02 -0.7899 -0.1592 3042472 ChemDiv3_016163 C(Cc1ccccc1)Nc2cc(nc3nncn23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O16 compound treatment 0.202 -0.0111 -0.28 0.212 -0.00307 -0.15 -0.3015 -0.9526 3124200 ChemDiv3_016164 CC1CN(CCN1c2cccc(C)c2)C(=O)CCC(=O)N3CCOc4ccc(Cl)cc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O17 compound treatment 0.202 -0.0111 -0.28 0.205 -0.0101 -0.48 -0.5355 -0.9685 3042474 ChemDiv3_016165 CCc1nonc1NC(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O18 compound treatment 0.201 -0.0121 -0.31 0.207 -0.00807 -0.38 -0.4865 -0.9941 3124201 ChemDiv3_016166 Clc1ccccc1NC(=O)CCC(=O)N2CCOc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O19 compound treatment 0.204 -0.00913 -0.23 0.195 -0.0201 -0.95 -0.834 -0.8542 3042476 ChemDiv3_016167 Cc1cc(N2CCCC(C2)C(=O)O)n3cnnc3n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O20 compound treatment 0.213 -1.25E-4 0.0 0.214 -0.00107 -0.05 -0.038 -0.7499 3124202 ChemDiv3_016168 CCOc1ccc(NC(=O)C2CCCN2c3nnc(s3)N4CCCC4=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O21 compound treatment 0.203 -0.0101 -0.26 0.209 -0.00607 -0.29 -0.3839 -0.9984 3042478 ChemDiv3_016169 COc1ccc(cc1OC)c2noc(CN(C(C)C)C(=O)NC3CCCCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O22 compound treatment 0.244 0.0309 0.78 0.252 0.0369 1.75 1.7865 0.9341 3124203 ChemDiv3_016170 CN1C(=CC(=NS1(=O)=O)c2ccc(C)cc2)C(=O)N3CCc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O23 mock treatment 0.199 -0.0141 -0.36 0.204 -0.0111 -0.52 -0.6225 -0.9827 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 O24 mock treatment 0.222 0.00887 0.22 0.207 -0.00807 -0.38 -0.1111 -0.251 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P01 compound treatment 0.249 0.0359 0.91 0.264 0.0489 2.31 2.277 0.9164 3124204 ChemDiv3_016171 COc1ccc(cc1)C2=NS(=O)(=O)N(C)C(=C2)C(=O)N3CCC(CC3)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P02 compound treatment 0.233 0.0199 0.5 0.238 0.0229 1.08 1.1218 0.9389 3042480 ChemDiv3_016172 CC(NC(=O)Cc1noc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P03 compound treatment 0.242 0.0289 0.73 0.238 0.0229 1.08 1.2827 0.9815 3124205 ChemDiv3_016173 CC(C)NC(=O)C1=CC(=NS(=O)(=O)N1C)c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P04 compound treatment 0.218 0.00487 0.12 0.222 0.00693 0.33 0.3188 0.9108 3042482 ChemDiv3_016174 COc1ccc(Cc2nnc(o2)C(=O)N3CCN(CC3)c4ccccc4OC)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P05 compound treatment 0.229 0.0159 0.4 0.222 0.00693 0.33 0.5155 0.9949 3124206 ChemDiv3_016175 COC(=O)c1cc(cn1C)S(=O)(=O)NC2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P06 compound treatment 0.238 0.0249 0.63 0.227 0.0119 0.56 0.8435 0.9985 3124207 ChemDiv3_016176 Cc1ccc(CNC(=O)Cn2ccn(Cc3ccccc3)c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P07 compound treatment 0.254 0.0409 1.03 0.266 0.0509 2.41 2.4332 0.9287 3042484 ChemDiv3_016177 Cc1cccc(CCNC(=O)c2nn(C)c-3c2COc4ccccc34)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P08 compound treatment 0.208 -0.00513 -0.13 0.218 0.00293 0.14 0.0064 0.0335 3124208 ChemDiv3_016178 CN1CCN(CCNC(=O)c2sc3nc4CCCCCn4c(=O)c3c2C)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P09 compound treatment 0.259 0.0459 1.16 0.259 0.0439 2.08 2.2886 0.9621 3042487 ChemDiv3_016179 Cn1nc(C(=O)NCCc2ccsc2)c3CSc4ccccc4-c31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P10 compound treatment 0.197 -0.0161 -0.41 0.211 -0.00407 -0.19 -0.4243 -0.9412 3124209 ChemDiv3_016180 CCc1ccc(NC(=O)c2cccc3C(=O)CCSc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P11 compound treatment 0.217 0.00387 0.1 0.217 0.00193 0.09 0.1338 0.9994 3124210 ChemDiv3_016181 O=C(CCc1ccccc1)Nc2nn3c(nnc3s2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P12 compound treatment 0.216 0.00287 0.07 0.223 0.00793 0.37 0.3165 0.8288 3042489 ChemDiv3_016182 O=C(NCc1ccccc1)c2cccc3C(=O)CCSc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P13 compound treatment 0.209 -0.00413 -0.1 0.214 -0.00107 -0.05 -0.1095 -0.9447 3042531 ChemDiv3_016183 CCOC(=O)CSc1nc2nccnc2c(=O)n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P14 compound treatment 0.213 -1.25E-4 0.0 0.216 9.31E-4 0.04 0.0289 0.6546 3042533 ChemDiv3_016184 CNC(=O)C1CCN(CC1)C(=O)N2CCOc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P15 compound treatment 0.234 0.0209 0.53 0.235 0.0199 0.94 1.0394 0.9625 3042534 ChemDiv3_016185 CN1CCOc2cc(ccc12)S(=O)(=O)NCCc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P16 compound treatment 0.234 0.0209 0.53 0.233 0.0179 0.85 0.9726 0.974 3042536 ChemDiv3_016186 Cc1cccc(NC(=O)N2CCOc3ccc(Cl)cc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P17 compound treatment 0.21 -0.00313 -0.08 0.217 0.00193 0.09 0.0087 0.0719 3042537 ChemDiv3_016187 Cn1cc(cc1C(=O)NCc2ccccc2)S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P18 compound treatment 0.224 0.0109 0.27 0.218 0.00293 0.14 0.2924 0.9497 3042538 ChemDiv3_016188 COc1ccc(cc1OC)c2cc(on2)C(=O)NC(C)(C)CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P19 compound treatment 0.265 0.0519 1.31 0.259 0.0439 2.08 2.3959 0.9754 3042540 ChemDiv3_016189 COc1ccc(cc1)c2noc(n2)N3CCC(CC3)C(=O)NCc4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P20 compound treatment 0.213 -1.25E-4 0.0 0.219 0.00393 0.19 0.1292 0.695 3042541 ChemDiv3_016190 O=C1COc2cc(ccc2N1)S(=O)(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P21 compound treatment 0.242 0.0289 0.73 0.234 0.0189 0.89 1.149 0.9949 3124324 ChemDiv3_016191 CCc1cccc(NC(=O)Cc2noc3ccccc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P22 compound treatment 0.206 -0.00713 -0.18 0.215 -6.9E-5 0.0 -0.1297 -0.7198 3124325 ChemDiv3_016192 CCC(C)NC(=O)C1C(N(CCOC)C(=O)c2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P23 mock treatment 0.251 0.0379 0.96 0.248 0.0329 1.56 1.7779 0.9728 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2046 P24 mock treatment 0.255 0.0419 1.06 0.242 0.0269 1.27 1.6489 0.9958 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A01 compound treatment 0.224 0.009 0.23 0.218 0.0194 0.92 0.8105 0.8564 3124326 ChemDiv3_016193 COCCN1C(C(C(=O)NCC2CCCO2)c3ccccc3C1=O)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A02 compound treatment 0.215 0.0 0.0 0.192 -0.00657 -0.31 -0.2195 -0.7071 3042544 ChemDiv3_016194 O=C(CCn1c(=O)c2cccn2c3cccnc13)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A03 compound treatment 0.225 0.01 0.25 0.21 0.0114 0.54 0.561 0.9401 3042545 ChemDiv3_016195 COc1cccc(c1)n2cc(C(=O)N(C)c3ccccc3)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A04 compound treatment 0.215 0.0 0.0 0.225 0.0264 1.25 0.8836 0.7071 3124327 ChemDiv3_016196 CCc1ccccc1NC(=O)CCC(=O)N2CCSc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A05 compound treatment 0.235 0.02 0.51 0.212 0.0134 0.64 0.8066 0.9936 3124328 ChemDiv3_016197 Cc1cccc(CCNC(=O)C2CCN(CC2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A06 compound treatment 0.218 0.003 0.08 0.202 0.00343 0.16 0.1684 0.94 3042547 ChemDiv3_016198 CCn1cc(CCC(=O)NC2CCCC(C)C2C)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A07 compound treatment 0.27 0.055 1.39 0.227 0.0284 1.34 1.9337 0.9999 3124329 ChemDiv3_016199 Fc1ccc(NC(=O)Nc2noc-3c2COc4ccccc34)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A08 compound treatment 0.22 0.005 0.13 0.201 0.00243 0.12 0.1707 0.9989 3042549 ChemDiv3_016200 Fc1ccc(Cn2cc(CCC(=O)N3CCOCC3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A09 compound treatment 0.199 -0.016 -0.4 0.19 -0.00857 -0.4 -0.5724 -1.0 3124330 ChemDiv3_016201 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NCCN4CCc5ccccc5C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A10 compound treatment 0.218 0.003 0.08 0.206 0.00743 0.35 0.3021 0.8404 3124331 ChemDiv3_016202 COc1ccc(cc1)c2noc(CC(=O)N3CCC(C)CC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A11 compound treatment 0.211 -0.004 -0.1 0.196 -0.00257 -0.12 -0.1573 -0.9959 3042552 ChemDiv3_016203 Cc1cc2NC(=O)COc2cc1S(=O)(=O)CCC(=O)NCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A12 compound treatment 0.194 -0.021 -0.53 0.191 -0.00757 -0.36 -0.6284 -0.9815 3124332 ChemDiv3_016204 Cc1nc2ccc(cc2s1)S(=O)(=O)CCC(=O)N3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A13 compound treatment 0.178 -0.037 -0.94 0.159 -0.0396 -1.87 -1.9841 -0.9487 3124333 ChemDiv3_016205 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)CCC(=O)N(C)c3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A14 compound treatment 0.213 -0.002 -0.05 0.199 4.33E-4 0.02 -0.0213 -0.3899 3042554 ChemDiv3_016206 CN(C1CCCCC1)S(=O)(=O)c2c(C)nc3sccn3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A15 compound treatment 0.225 0.01 0.25 0.215 0.0164 0.78 0.7281 0.8912 3042555 ChemDiv3_016207 CCN(c1cccc(C)c1)S(=O)(=O)c2c[nH]c(c2)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A16 compound treatment 0.222 0.007 0.18 0.196 -0.00257 -0.12 0.0393 0.1834 3042595 ChemDiv3_016208 O=C(NCc1noc2ccccc12)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A17 compound treatment 0.216 0.001 0.03 0.207 0.00843 0.4 0.2998 0.7504 3042596 ChemDiv3_016209 Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4[nH]c(nc4c3)c5ccccc5)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A18 compound treatment 0.235 0.02 0.51 0.225 0.0264 1.25 1.2411 0.9207 3042598 ChemDiv3_016210 O=C(NCc1noc2ccccc12)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A19 compound treatment 0.228 0.013 0.33 0.217 0.0184 0.87 0.8486 0.9112 3042600 ChemDiv3_016211 O=C(NCCCc1ccccc1)C2CCCN(C2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A20 compound treatment 0.24 0.025 0.63 0.212 0.0134 0.64 0.896 1.0 3042601 ChemDiv3_016212 CCc1cccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4N(C(C)Cc4c3)C(=O)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A21 compound treatment 0.278 0.063 1.59 0.261 0.0624 2.95 3.2133 0.9581 3042603 ChemDiv3_016213 Cc1c(oc2ccc3OC(C)(C)CC(=O)c3c12)C(=O)Nc4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A22 compound treatment 0.212 -0.003 -0.08 0.201 0.00243 0.12 0.0277 0.2011 3124334 ChemDiv3_016214 CC1CCN(CC1)S(=O)(=O)c2ccc3N(CC(=O)Nc4nc(C)cs4)C(=O)COc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A23 mock treatment 0.235 0.02 0.51 0.187 -0.0116 -0.55 -0.0291 -0.0391 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 A24 mock treatment 0.239 0.024 0.61 0.253 0.0544 2.57 2.2486 0.8505 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B01 compound treatment 0.245 0.03 0.76 0.252 0.0534 2.53 2.3225 0.8806 3124335 ChemDiv3_016215 Cc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B02 compound treatment 0.216 0.001 0.03 0.19 -0.00857 -0.4 -0.2685 -0.6617 3042605 ChemDiv3_016216 Cc1cc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B03 compound treatment 0.215 0.0 0.0 0.196 -0.00257 -0.12 -0.0858 -0.7071 3124336 ChemDiv3_016217 CC(C)CCn1c(=O)c2sccc2n3c(CCCC(=O)N4CCCC4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B04 compound treatment 0.216 0.001 0.03 0.199 4.33E-4 0.02 0.0324 0.9946 3042607 ChemDiv3_016218 Cn1cc(NC(=O)NCCc2ccsc2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B05 compound treatment 0.216 0.001 0.03 0.189 -0.00957 -0.45 -0.3019 -0.6665 3124337 ChemDiv3_016219 CCn1cc(c(=O)c2cc(F)c(cc12)N3CCOCC3)S(=O)(=O)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B06 compound treatment 0.205 -0.01 -0.25 0.199 4.33E-4 0.02 -0.1643 -0.6477 3042609 ChemDiv3_016220 Clc1ccc(CC(=O)Nc2ccc(cc2)c3nnc4CCCCCn34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B07 compound treatment 0.199 -0.016 -0.4 0.19 -0.00857 -0.4 -0.5724 -1.0 3124338 ChemDiv3_016221 CCCNC(=O)C1CCCN(C1)c2nn3cc(nc3s2)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B08 compound treatment 0.213 -0.002 -0.05 0.186 -0.0126 -0.59 -0.4558 -0.7645 3124339 ChemDiv3_016222 CN(C(=O)CCS(=O)(=O)c1ccc2N(CCc2c1)C(=O)C)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B09 compound treatment 0.212 -0.003 -0.08 0.188 -0.0106 -0.5 -0.4068 -0.8052 3042612 ChemDiv3_016223 CCOC(=O)c1cccc(NC(=O)N2CCC(CN3CCCCC3)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B10 compound treatment 0.214 -0.001 -0.03 0.195 -0.00357 -0.17 -0.1371 -0.8041 3124340 ChemDiv3_016224 CN(C1CCCCC1)C(=O)c2nc(c3ccc(Cl)cc3)n4CCCCCc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B11 compound treatment 0.201 -0.014 -0.35 0.191 -0.00757 -0.36 -0.5032 -1.0 3042613 ChemDiv3_016225 COc1cc(OC)c(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B12 compound treatment 0.209 -0.006 -0.15 0.193 -0.00557 -0.26 -0.2933 -0.9658 3124341 ChemDiv3_016226 Clc1ccccc1CNC(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B13 compound treatment 0.209 -0.006 -0.15 0.2 0.00143 0.07 -0.0594 -0.3572 3124342 ChemDiv3_016227 CCN1CCC(CC1)N(Cc2cccc(OC)c2)C(=O)Nc3ccc(CC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B14 compound treatment 0.208 -0.007 -0.18 0.176 -0.0226 -1.07 -0.8795 -0.8133 3042616 ChemDiv3_016228 CCc1ccc(NC(=O)c2cnc(SC)nc2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B15 compound treatment 0.201 -0.014 -0.35 0.184 -0.0146 -0.69 -0.7372 -0.9522 3042663 ChemDiv3_016229 CCN(Cc1ccccc1)C(=O)Cn2c(SCc3ccc(F)cc3)nc4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B16 compound treatment 0.231 0.016 0.4 0.209 0.0104 0.49 0.6348 0.9952 3042665 ChemDiv3_016230 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B17 compound treatment 0.206 -0.009 -0.23 0.197 -0.00157 -0.07 -0.2133 -0.8912 3042666 ChemDiv3_016231 Cc1ccc2Oc3ncccc3C(=O)N(CC(=O)N4CCOCC4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B18 compound treatment 0.21 -0.005 -0.13 0.192 -0.00657 -0.31 -0.3089 -0.9216 3042668 ChemDiv3_016232 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)NCc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B19 compound treatment 0.23 0.015 0.38 0.202 0.00343 0.16 0.3829 0.9283 3042669 ChemDiv3_016233 O=S(=O)(N1CCCc2ccccc12)c3ccc4[nH]c5CCCCc5c4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B20 compound treatment 0.192 -0.023 -0.58 0.171 -0.0276 -1.3 -1.3327 -0.9339 3042671 ChemDiv3_016234 O=C1N(CCc2ccc(cc2)S(=O)(=O)NCCc3ccccc3)C(=O)c4ncccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B21 compound treatment 0.207 -0.008 -0.2 0.187 -0.0116 -0.55 -0.5297 -0.9085 3124343 ChemDiv3_016235 CSc1cccc(NC(=O)CC(C)S(=O)(=O)c2ccc3NC(=O)COc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B22 compound treatment 0.201 -0.014 -0.35 0.183 -0.0156 -0.74 -0.7706 -0.9437 3042672 ChemDiv3_016236 O=C1N(Cc2ccc(cc2)S(=O)(=O)N3CCCCC3)C(=O)c4ncccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B23 mock treatment 0.214 -0.001 -0.03 0.185 -0.0136 -0.64 -0.4714 -0.7344 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 B24 mock treatment 0.225 0.01 0.25 0.238 0.0394 1.86 1.4969 0.7957 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C01 compound treatment 0.196 -0.019 -0.48 0.204 0.00543 0.26 -0.1581 -0.2902 3124344 ChemDiv3_016237 COCCN1C(C(C(=O)Nc2ccc(cc2)C(=O)OC)c3ccccc3C1=O)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C02 compound treatment 0.223 0.008 0.2 0.174 -0.0246 -1.16 -0.6782 -0.5753 3042674 ChemDiv3_016238 O=C(CCn1c(=O)c2cccn2c3cccnc13)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C03 compound treatment 0.207 -0.008 -0.2 0.169 -0.0296 -1.4 -1.1314 -0.8011 3124345 ChemDiv3_016239 CCOc1ccccc1CNC(=O)c2cn(c3cccc(OC)c3)c(=O)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C04 compound treatment 0.198 -0.017 -0.43 0.179 -0.0196 -0.92 -0.958 -0.9392 3124346 ChemDiv3_016240 O=C(CCC(=O)N1CCSc2ccccc12)NCC3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C05 compound treatment 0.204 -0.011 -0.28 0.174 -0.0246 -1.16 -1.0179 -0.8523 3042677 ChemDiv3_016241 CC(=O)N1CCSc2cc(ccc12)S(=O)(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C06 compound treatment 0.204 -0.011 -0.28 0.196 -0.00257 -0.12 -0.2825 -0.9309 3124347 ChemDiv3_016242 CCOc1ccccc1CNC(=O)CCc2cn(CC)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C07 compound treatment 0.25 0.035 0.88 0.222 0.0234 1.11 1.409 0.9938 3042679 ChemDiv3_016243 COc1ccccc1CNC(=O)Nc2noc-3c2COc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C08 compound treatment 0.217 0.002 0.05 0.216 0.0174 0.82 0.6185 0.7491 3124348 ChemDiv3_016244 Fc1ccc(Cn2cc(CCC(=O)NC3CCCC3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C09 compound treatment 0.256 0.041 1.04 0.223 0.0244 1.16 1.5497 0.9985 3124349 ChemDiv3_016245 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3noc-4c3COc5ccc(C)cc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C10 compound treatment 0.194 -0.021 -0.53 0.175 -0.0236 -1.11 -1.1632 -0.9425 3042682 ChemDiv3_016246 CCN(CC)C(=O)Cc1nc(no1)c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C11 compound treatment 0.194 -0.021 -0.53 0.186 -0.0126 -0.59 -0.7955 -0.9984 3124459 ChemDiv3_016247 Clc1ccccc1CNC(=O)CCS(=O)(=O)c2ccc3NC(=O)COc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C12 compound treatment 0.2 -0.015 -0.38 0.187 -0.0116 -0.55 -0.6548 -0.984 3042683 ChemDiv3_016248 CSc1cccc(NC(=O)CCS(=O)(=O)c2ccc3nc(C)sc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C13 compound treatment 0.192 -0.023 -0.58 0.178 -0.0206 -0.97 -1.0987 -0.9698 3124460 ChemDiv3_016249 COC(=O)c1cc(c[nH]1)S(=O)(=O)Nc2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C14 compound treatment 0.197 -0.018 -0.46 0.182 -0.0166 -0.78 -0.8756 -0.9666 3042685 ChemDiv3_016250 Cc1nc2sccn2c(=O)c1S(=O)(=O)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C15 compound treatment 0.193 -0.022 -0.56 0.193 -0.00557 -0.26 -0.5794 -0.9416 3124461 ChemDiv3_016251 COC(=O)c1cc(c[nH]1)S(=O)(=O)N(C)C2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C16 compound treatment 0.194 -0.021 -0.53 0.185 -0.0136 -0.64 -0.8289 -0.9956 3042687 ChemDiv3_016252 CN(C(=O)NCc1noc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C17 compound treatment 0.146 -0.069 -1.74 0.149 -0.0496 -2.34 -2.8904 -0.9894 3124462 ChemDiv3_016253 CN(CC(=O)NCc1ccccc1)S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C18 compound treatment 0.197 -0.018 -0.46 0.174 -0.0246 -1.16 -1.143 -0.9164 3124463 ChemDiv3_016254 Cc1nn(c2ccc(C)cc2)c3nc(cc(C)c13)C(=O)NCc4ccc(CN5CCOCC5)o4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C19 compound treatment 0.197 -0.018 -0.46 0.178 -0.0206 -0.97 -1.0093 -0.9402 3124464 ChemDiv3_016255 COc1ccc2c(CNCC3CCCO3)c(C(=O)O)n(Cc4ccc(C)cc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C20 compound treatment 0.199 -0.016 -0.4 0.17 -0.0286 -1.35 -1.2409 -0.8803 3043406 ChemDiv3_016256 CC(C)C(NS(=O)(=O)c1ccc2N(C(C)Cc2c1)C(=O)C)C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C21 compound treatment 0.19 -0.025 -0.63 0.169 -0.0296 -1.4 -1.4353 -0.9356 3124465 ChemDiv3_016257 O=C(CN1C(=O)C(Oc2cccnc12)c3ccccc3)NCCCN4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C22 compound treatment 0.172 -0.043 -1.09 0.161 -0.0376 -1.78 -2.0245 -0.9723 3043410 ChemDiv3_016258 CC1CCN(CC1)S(=O)(=O)c2ccc3N(CC(=O)NCc4ccc(C)cc4)C(=O)COc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C23 mock treatment 0.192 -0.023 -0.58 0.181 -0.0176 -0.83 -0.9984 -0.9848 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 C24 mock treatment 0.238 0.023 0.58 0.226 0.0274 1.3 1.3282 0.9345 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D01 compound treatment 0.216 0.001 0.03 0.224 0.0254 1.2 0.868 0.7218 3124466 ChemDiv3_016259 CCCNC(=O)CCc1nnc2ccc(nn12)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D02 compound treatment 0.213 -0.002 -0.05 0.182 -0.0166 -0.78 -0.5895 -0.7512 3043478 ChemDiv3_016260 Cn1cc(NC(=O)Nc2ccccc2F)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D03 compound treatment 0.213 -0.002 -0.05 0.183 -0.0156 -0.74 -0.5561 -0.7539 3124467 ChemDiv3_016261 COc1ccc(cc1)c2noc(n2)N3CCCC(C3)C(=O)NCCc4ccc(OC)c(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D04 compound treatment 0.196 -0.019 -0.48 0.17 -0.0286 -1.35 -1.2946 -0.9032 3043482 ChemDiv3_016262 CC1CCN(Cc2ccc(NC(=O)Nc3cn(C)c(=O)c4ccccc34)cc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D05 compound treatment 0.194 -0.021 -0.53 0.194 -0.00457 -0.22 -0.5281 -0.9214 3124468 ChemDiv3_016263 CCCn1cc(c(=O)c2cc(F)c(cc12)N3CCN(CC)CC3)S(=O)(=O)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D06 compound treatment 0.205 -0.01 -0.25 0.19 -0.00857 -0.4 -0.4651 -0.9743 3043488 ChemDiv3_016264 O=C(CCC1CCCC1)Nc2ccc(cc2)c3nnc4CCCCCn34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D07 compound treatment 0.244 0.029 0.73 0.223 0.0244 1.16 1.3352 0.9759 3124469 ChemDiv3_016265 CCC1CN(C(=O)Nc2ccc(CC)cc2)c3ccccc3S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D08 compound treatment 0.203 -0.012 -0.3 0.184 -0.0146 -0.69 -0.7015 -0.9322 3124470 ChemDiv3_016266 CC(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3ccc4NC(=O)C(C)Sc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D09 compound treatment 0.207 -0.008 -0.2 0.195 -0.00357 -0.17 -0.2622 -0.9959 3043493 ChemDiv3_016267 O=C(NCc1ccccc1)N2CCC(CN3CCCCC3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D10 compound treatment 0.2 -0.015 -0.38 0.187 -0.0116 -0.55 -0.6548 -0.984 3124471 ChemDiv3_016268 Clc1ccc(cc1)c2nc(C(=O)N3CCCCCC3)c4CCCCCn24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D11 compound treatment 0.21 -0.005 -0.13 0.172 -0.0266 -1.26 -0.9774 -0.7744 3043497 ChemDiv3_016269 Cc1cccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D12 compound treatment 0.199 -0.016 -0.4 0.176 -0.0226 -1.07 -1.0404 -0.9119 3042416 ChemDiv3_016270 CC1CCCN(CCCNC(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D13 compound treatment 0.206 -0.009 -0.23 0.188 -0.0106 -0.5 -0.5141 -0.9366 3042419 ChemDiv3_016271 CCN1CCC(CC1)N(Cc2ccc(F)cc2)C(=O)Nc3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D14 compound treatment 0.217 0.002 0.05 0.2 0.00143 0.07 0.0837 0.9896 3042422 ChemDiv3_016272 CSc1ncc(C(=O)NCCc2ccccc2)c(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D15 compound treatment 0.187 -0.028 -0.71 0.179 -0.0196 -0.92 -1.1546 -0.9913 3124472 ChemDiv3_016273 COc1ccc(CCNC(=O)Cn2c(SCc3ccc(C)cc3)nc4cccnc24)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D16 compound treatment 0.214 -0.001 -0.03 0.203 0.00443 0.21 0.1303 0.6173 3042426 ChemDiv3_016274 CCN(c1cccc(C)c1)S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D17 compound treatment 0.192 -0.023 -0.58 0.202 0.00343 0.16 -0.2964 -0.491 3124473 ChemDiv3_016275 CNC(=O)CN1C(=O)c2cccnc2Oc3ccc(Cl)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D18 compound treatment 0.198 -0.017 -0.43 0.185 -0.0136 -0.64 -0.7574 -0.9811 3124474 ChemDiv3_016276 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D19 compound treatment 0.203 -0.012 -0.3 0.191 -0.00757 -0.36 -0.4675 -0.9966 3042431 ChemDiv3_016277 CC(C)CCNS(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D20 compound treatment 0.179 -0.036 -0.91 0.153 -0.0456 -2.15 -2.1668 -0.9266 3124475 ChemDiv3_016278 CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D21 compound treatment 0.214 -0.001 -0.03 0.184 -0.0146 -0.69 -0.5048 -0.7326 3042509 ChemDiv3_016279 CCOC(=O)c1cc(C)n(c1C)c2ccc(cc2)C(=O)NC3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D22 compound treatment 0.199 -0.016 -0.4 0.177 -0.0216 -1.02 -1.007 -0.918 3124476 ChemDiv3_016280 Cc1ccc(cc1)n2c(=O)n(CC(=O)N)c3c4cc(C)ccc4n(C)c3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D23 mock treatment 0.201 -0.014 -0.35 0.181 -0.0176 -0.83 -0.8375 -0.9277 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 D24 mock treatment 0.231 0.016 0.4 0.216 0.0174 0.82 0.8688 0.9463 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E01 compound treatment 0.224 0.009 0.23 0.199 4.33E-4 0.02 0.1754 0.7677 3124477 ChemDiv3_016281 CCN1CCCC1CNC(=O)C2C(N(CC(C)C)C(=O)c3ccccc23)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E02 compound treatment 0.198 -0.017 -0.43 0.179 -0.0196 -0.92 -0.958 -0.9392 3042513 ChemDiv3_016282 CCCNC(=O)CCn1c(=O)c2cccn2c3cccnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E03 compound treatment 0.219 0.004 0.1 0.193 -0.00557 -0.26 -0.1146 -0.4064 3042515 ChemDiv3_016283 COc1cccc(c1)n2cc(C(=O)NC3CCCC3)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E04 compound treatment 0.205 -0.01 -0.25 0.172 -0.0266 -1.26 -1.0668 -0.8327 3124478 ChemDiv3_016284 CSc1ncc(C(=O)O)c(n1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E05 compound treatment 0.208 -0.007 -0.18 0.176 -0.0226 -1.07 -0.8795 -0.8133 3124479 ChemDiv3_016285 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E06 compound treatment 0.237 0.022 0.56 0.229 0.0304 1.44 1.4106 0.9145 3042523 ChemDiv3_016286 Cc1ccc(NC(=O)CCc2cn(Cc3ccc(Cl)cc3)c4ccccc24)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E07 compound treatment 0.22 0.005 0.13 0.185 -0.0136 -0.64 -0.3641 -0.557 3124480 ChemDiv3_016287 COc1cccc(c1)N2CCN(CC2)S(=O)(=O)c3cc4OCCN(C)c4cc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E08 compound treatment 0.216 0.001 0.03 0.198 -5.67E-4 -0.03 -0.0011 -0.0289 3124481 ChemDiv3_016288 Fc1ccc(Cn2cc(CCC(=O)NCC3CCCO3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E09 compound treatment 0.235 0.02 0.51 0.223 0.0244 1.16 1.1743 0.9313 3042528 ChemDiv3_016289 COCCN(Cc1ccco1)C(=O)c2noc-3c2COc4ccc(C)cc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E10 compound treatment 0.248 0.033 0.83 0.234 0.0354 1.68 1.7744 0.9482 3124482 ChemDiv3_016290 COc1ccc(cc1)c2noc(CC(=O)NCCC(C)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E11 compound treatment 0.197 -0.018 -0.46 0.191 -0.00757 -0.36 -0.5747 -0.9929 3042577 ChemDiv3_016291 O=C(CCS(=O)(=O)c1ccc2NC(=O)COc2c1)N3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E12 compound treatment 0.192 -0.023 -0.58 0.193 -0.00557 -0.26 -0.5973 -0.9357 3124483 ChemDiv3_016292 Cc1nc2ccc(cc2s1)S(=O)(=O)CCC(=O)NCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E13 compound treatment 0.181 -0.034 -0.86 0.179 -0.0196 -0.92 -1.2619 -0.9993 3124484 ChemDiv3_016293 CCC(C)NC(=O)C1CCCN1S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E14 compound treatment 0.197 -0.018 -0.46 0.185 -0.0136 -0.64 -0.7753 -0.9859 3042580 ChemDiv3_016294 Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc3ccc4OCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E15 compound treatment 0.203 -0.012 -0.3 0.184 -0.0146 -0.69 -0.7015 -0.9322 3042582 ChemDiv3_016295 CCCNS(=O)(=O)c1c[nH]c(c1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E16 compound treatment 0.2 -0.015 -0.38 0.191 -0.00757 -0.36 -0.5211 -0.9996 3124485 ChemDiv3_016296 Cc1cccc(CN2CCC(CNC(=O)NCc3noc4ccccc34)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E17 compound treatment 0.193 -0.022 -0.56 0.191 -0.00757 -0.36 -0.6462 -0.9772 3042589 ChemDiv3_016297 COC(=O)c1cc(c[nH]1)S(=O)(=O)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E18 compound treatment 0.214 -0.001 -0.03 0.221 0.0224 1.06 0.732 0.6901 3124594 ChemDiv3_016298 COc1ccc(NC(=O)NCc2noc3ccc(C)cc23)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E19 compound treatment 0.203 -0.012 -0.3 0.181 -0.0176 -0.83 -0.8017 -0.9068 3124595 ChemDiv3_016299 CCn1c(C(=O)O)c(CNCc2ccccc2)c3ccc(OC)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E20 compound treatment 0.229 0.014 0.35 0.22 0.0214 1.01 0.9667 0.9007 3042593 ChemDiv3_016300 Cc1ccc(cc1)S(=O)(=O)c2c(O)c3ccc(cc3[nH]c2=O)C(=O)NCc4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E21 compound treatment 0.201 -0.014 -0.35 0.178 -0.0206 -0.97 -0.9378 -0.9063 3124596 ChemDiv3_016301 CCOC(=O)C1CCN(CC1)C(=O)CCN2C(=O)c3ccccc3Sc4ncccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E22 compound treatment 0.205 -0.01 -0.25 0.184 -0.0146 -0.69 -0.6657 -0.9075 3042635 ChemDiv3_016302 O=C(CN1C(=O)CSc2cc(ccc12)S(=O)(=O)N3CCCC3)NC4CCCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E23 mock treatment 0.195 -0.02 -0.51 0.177 -0.0216 -1.02 -1.0785 -0.9477 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 E24 mock treatment 0.226 0.011 0.28 0.213 0.0144 0.68 0.6791 0.9217 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F01 compound treatment 0.21 -0.005 -0.13 0.201 0.00243 0.12 -0.008 -0.0471 3124597 ChemDiv3_016303 CN1CCN(CC1)c2ccc3nnc(CCC(=O)Nc4nccs4)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F02 compound treatment 0.213 -0.002 -0.05 0.201 0.00243 0.12 0.0456 0.3628 3042639 ChemDiv3_016304 COc1cccc(NC(=O)Nc2cn(C)c(=O)c3ccccc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F03 compound treatment 0.207 -0.008 -0.2 0.19 -0.00857 -0.4 -0.4294 -0.9485 3124598 ChemDiv3_016305 COc1ccc(cc1)c2noc(n2)N3CCCC(C3)C(=O)NCCCN4CCC(C)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F04 compound treatment 0.213 -0.002 -0.05 0.19 -0.00857 -0.4 -0.3221 -0.7893 3124599 ChemDiv3_016306 CN(C1CCCCC1)c2ncnc3n4CCCCCc4nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F05 compound treatment 0.232 0.017 0.43 0.204 0.00543 0.26 0.4855 0.9697 3042646 ChemDiv3_016307 CCNC(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F06 compound treatment 0.209 -0.006 -0.15 0.193 -0.00557 -0.26 -0.2933 -0.9658 1594579 ChemDiv3_016308 COc1ccc(CC(=O)Nc2ccc(cc2)c3nnc4CCCCCn34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F07 compound treatment 0.211 -0.004 -0.1 0.191 -0.00757 -0.36 -0.3244 -0.8728 3124600 ChemDiv3_016309 CCC1CN(C(=O)NCc2ccc(C)cc2)c3ccccc3S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F08 compound treatment 0.216 0.001 0.03 0.194 -0.00457 -0.22 -0.1348 -0.6201 3042650 ChemDiv3_016310 Cc1cc(C)n(n1)c2nc3cc(Cl)ccc3nc2NCc4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F09 compound treatment 0.203 -0.012 -0.3 0.187 -0.0116 -0.55 -0.6012 -0.9614 3124601 ChemDiv3_016311 CC1CCN(CC2CCN(CC2)C(=O)Nc3ccc(Br)c(C)c3)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F10 compound treatment 0.218 0.003 0.08 0.193 -0.00557 -0.26 -0.1324 -0.4836 3124602 ChemDiv3_016312 CCN(Cc1ccccc1)C(=O)c2nc(c3ccc(Cl)cc3)n4CCCCCc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F11 compound treatment 0.206 -0.009 -0.23 0.191 -0.00757 -0.36 -0.4138 -0.9762 3124603 ChemDiv3_016313 CCOC(=O)Cc1ccc(NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F12 compound treatment 0.208 -0.007 -0.18 0.193 -0.00557 -0.26 -0.3112 -0.9814 3042656 ChemDiv3_016314 CCOc1ccccc1N(CC)C(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F13 compound treatment 0.192 -0.023 -0.58 0.186 -0.0126 -0.59 -0.8313 -0.9999 3124604 ChemDiv3_016315 O=C(CSc1nc2cccnc2[nH]1)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F14 compound treatment 0.206 -0.009 -0.23 0.19 -0.00857 -0.4 -0.4473 -0.9628 3124605 ChemDiv3_016316 CSc1ncc(C(=O)NC2CCCCC2)c(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F15 compound treatment 0.205 -0.01 -0.25 0.209 0.0104 0.49 0.17 0.3067 3043779 ChemDiv3_016317 Cc1ccc(CNC(=O)Cn2c(SCc3ccccc3F)nc4cccnc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F16 compound treatment 0.222 0.007 0.18 0.215 0.0164 0.78 0.6745 0.8465 3043780 ChemDiv3_016318 CN(C1CCCCC1)S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F17 compound treatment 0.213 -0.002 -0.05 0.218 0.0194 0.92 0.6138 0.6672 3043781 ChemDiv3_016319 Clc1ccc2Oc3ncccc3C(=O)N(CC(=O)N4CCc5ccccc45)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F18 compound treatment 0.19 -0.025 -0.63 0.192 -0.00657 -0.31 -0.6664 -0.9464 3043782 ChemDiv3_016320 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F19 compound treatment 0.192 -0.023 -0.58 0.16 -0.0386 -1.82 -1.7004 -0.8885 3043783 ChemDiv3_016321 CCc1cccc(NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F20 compound treatment 0.193 -0.022 -0.56 0.192 -0.00657 -0.31 -0.6128 -0.9621 3043784 ChemDiv3_016322 CN(Cc1ccccc1)S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F21 compound treatment 0.215 0.0 0.0 0.199 4.33E-4 0.02 0.0145 0.7071 3124606 ChemDiv3_016323 CN(CC(=O)Nc1cccnc1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F22 compound treatment 0.222 0.007 0.18 0.199 4.33E-4 0.02 0.1396 0.7837 3043785 ChemDiv3_016324 CCn1c(=O)n(c2ccccc2)c(=O)c3n(C)c4ccc(C)cc4c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F23 mock treatment 0.211 -0.004 -0.1 0.184 -0.0146 -0.69 -0.5584 -0.8023 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 F24 mock treatment 0.216 0.001 0.03 0.215 0.0164 0.78 0.5672 0.7297 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G01 compound treatment 0.215 0.0 0.0 0.204 0.00543 0.26 0.1816 0.7071 3124607 ChemDiv3_016325 CC1CCCCN1CCNC(=O)C2C(N(C3CCCC3)C(=O)c4ccccc24)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G02 compound treatment 0.218 0.003 0.08 0.198 -5.67E-4 -0.03 0.0347 0.4313 3043786 ChemDiv3_016326 CC1CCC(CC1)NC(=O)CCn2c(=O)c3cccn3c4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G03 compound treatment 0.199 -0.016 -0.4 0.188 -0.0106 -0.5 -0.6393 -0.9945 3124608 ChemDiv3_016327 COc1cccc(c1)n2cc(C(=O)Nc3cccnc3)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G04 compound treatment 0.235 0.02 0.51 0.208 0.00943 0.45 0.6729 0.998 3043787 ChemDiv3_016328 Cn1cc(CCC(=O)N2CCc3ccccc23)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G05 compound treatment 0.152 -0.063 -1.59 0.146 -0.0526 -2.48 -2.8835 -0.9769 3124609 ChemDiv3_016329 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)N(CC=C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G06 compound treatment 0.202 -0.013 -0.33 0.196 -0.00257 -0.12 -0.3182 -0.9082 3124610 ChemDiv3_016330 Clc1ccccc1Cn2cc(CCC(=O)N3CCc4ccccc34)c5ccccc25 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G07 compound treatment 0.207 -0.008 -0.2 0.195 -0.00357 -0.17 -0.2622 -0.9959 3043788 ChemDiv3_016331 CCCNS(=O)(=O)c1cc2OCCN(C)c2cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G08 compound treatment 0.264 0.049 1.24 0.231 0.0324 1.53 1.9602 0.9944 3124611 ChemDiv3_016332 Fc1ccc(Cn2cc(CCC(=O)NC3CCCc4ccccc34)c5ccccc25)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G09 compound treatment 0.193 -0.022 -0.56 0.175 -0.0236 -1.11 -1.1811 -0.9485 3043789 ChemDiv3_016333 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NCCCN4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G10 compound treatment 0.205 -0.01 -0.25 0.194 -0.00457 -0.22 -0.3314 -0.9969 3124612 ChemDiv3_016334 COc1ccc(cc1)c2noc(CC(=O)N(C)c3ccccc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G11 compound treatment 0.226 0.011 0.28 0.213 0.0144 0.68 0.6791 0.9217 3124613 ChemDiv3_016335 O=C(CCS(=O)(=O)c1ccc2NC(=O)COc2c1)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G12 compound treatment 0.207 -0.008 -0.2 0.197 -0.00157 -0.07 -0.1954 -0.9071 3043790 ChemDiv3_016336 COc1ccc(cc1)N2CCN(CC2)C(=O)CCS(=O)(=O)c3ccc4nc(C)sc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G13 compound treatment 0.2 -0.015 -0.38 0.178 -0.0206 -0.97 -0.9557 -0.9157 3124614 ChemDiv3_016337 CCCN(CCC)S(=O)(=O)c1c[nH]c(c1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G14 compound treatment 0.209 -0.006 -0.15 0.19 -0.00857 -0.4 -0.3936 -0.9102 3043791 ChemDiv3_016338 O=S(=O)(c1nnn2c3ccsc3c(nc12)N4CCCCC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G15 compound treatment 0.197 -0.018 -0.46 0.181 -0.0176 -0.83 -0.909 -0.9599 3124615 ChemDiv3_016339 COC(=O)c1cc(c[nH]1)S(=O)(=O)NCC2CCCO2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G16 compound treatment 0.215 0.0 0.0 0.21 0.0114 0.54 0.3822 0.7071 3124616 ChemDiv3_016340 Cc1ccc(NC(=O)NCc2noc3ccccc23)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G17 compound treatment 0.189 -0.026 -0.66 0.184 -0.0146 -0.69 -0.9517 -0.9997 3043792 ChemDiv3_016341 COC(=O)c1cc(c[nH]1)S(=O)(=O)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G18 compound treatment 0.206 -0.009 -0.23 0.196 -0.00257 -0.12 -0.2467 -0.9567 3124617 ChemDiv3_016342 CN(C1CCCCC1)C(=O)NCc2noc3ccc(C)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G19 compound treatment 0.2 -0.015 -0.38 0.19 -0.00857 -0.4 -0.5545 -0.9995 3043793 ChemDiv3_016343 COc1ccc2c(CNCCc3ccccc3OC)c(C(=O)O)n(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G20 compound treatment 0.196 -0.019 -0.48 0.184 -0.0146 -0.69 -0.8266 -0.9845 3124618 ChemDiv3_016344 CC1CN(C(=O)C)c2ccc(cc2O1)S(=O)(=O)N(C)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G21 compound treatment 0.202 -0.013 -0.33 0.191 -0.00757 -0.36 -0.4853 -0.9991 3124619 ChemDiv3_016345 Cc1ccc(Cl)cc1NC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G22 compound treatment 0.205 -0.01 -0.25 0.189 -0.00957 -0.45 -0.4986 -0.9623 3043794 ChemDiv3_016346 CC(C)N(Cc1ccccc1)C(=O)CN2C(=O)CSc3cc(ccc23)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G23 mock treatment 0.197 -0.018 -0.46 0.178 -0.0206 -0.97 -1.0093 -0.9402 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 G24 mock treatment 0.203 -0.012 -0.3 0.191 -0.00757 -0.36 -0.4675 -0.9966 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H01 compound treatment 0.212 -0.003 -0.08 0.204 0.00543 0.26 0.128 0.4779 3124620 ChemDiv3_016347 CCOc1ccccc1NC(=O)CCc2nnc3ccc(nn23)N4CCN(C)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H02 compound treatment 0.204 -0.011 -0.28 0.185 -0.0136 -0.64 -0.6502 -0.9301 3043795 ChemDiv3_016348 CCCCN(C)C(=O)Nc1cn(C)c(=O)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H03 compound treatment 0.229 0.014 0.35 0.197 -0.00157 -0.07 0.1979 0.5473 3124728 ChemDiv3_016349 CCN(C(=O)C1CCCN(C1)c2nc(no2)c3ccc(OC)cc3)c4ccccc4F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H04 compound treatment 0.211 -0.004 -0.1 0.205 0.00643 0.3 0.1435 0.4479 3043796 ChemDiv3_016350 CCN(c1ccc(CC)cc1)c2ncnc3n4CCCCCc4nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H05 compound treatment 0.272 0.057 1.44 0.246 0.0474 2.24 2.6046 0.9772 3124729 ChemDiv3_016351 COc1ccccc1NC(=O)C2CCN(CC2)c3nn4cc(nc4s3)c5ccc(C)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H06 compound treatment 0.203 -0.012 -0.3 0.197 -0.00157 -0.07 -0.2669 -0.8546 3124730 ChemDiv3_016352 CCOc1ccc(cc1)C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H07 compound treatment 0.218 0.003 0.08 0.188 -0.0106 -0.5 -0.2996 -0.5929 3043797 ChemDiv3_016353 CNC(=O)Cn1c(cc2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H08 compound treatment 0.202 -0.013 -0.33 0.19 -0.00857 -0.4 -0.5188 -0.9946 3124731 ChemDiv3_016354 Cc1cc(C)n(n1)c2nc3cc(Cl)ccc3nc2NCCN4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H09 compound treatment 0.203 -0.012 -0.3 0.2 0.00143 0.07 -0.1666 -0.536 3043798 ChemDiv3_016355 COC(=O)c1ccccc1NC(=O)N2CCC(CN3CCOCC3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H10 compound treatment 0.238 0.023 0.58 0.224 0.0254 1.2 1.2614 0.9444 3124732 ChemDiv3_016356 Clc1ccc(cc1)c2nc(C(=O)N3CCc4ccccc34)c5CCCCCn25 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H11 compound treatment 0.196 -0.019 -0.48 0.191 -0.00757 -0.36 -0.5926 -0.9895 3124733 ChemDiv3_016357 O=C(Nc1ccc2OCCOc2c1)N3CCC(CN4CCc5ccccc5C4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H12 compound treatment 0.205 -0.01 -0.25 0.198 -5.67E-4 -0.03 -0.1977 -0.7777 3043799 ChemDiv3_016358 COc1ccc(cc1OC)c2noc(CSCC(=O)Nc3ccc(cc3)C(C)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H13 compound treatment 0.198 -0.017 -0.43 0.184 -0.0146 -0.69 -0.7908 -0.9743 3124734 ChemDiv3_016359 CN(C(=O)CSc1nc2cccnc2[nH]1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H14 compound treatment 0.206 -0.009 -0.23 0.199 4.33E-4 0.02 -0.1464 -0.6409 3043800 ChemDiv3_016360 CSc1ncc(C(=O)N2CCCc3ccccc23)c(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H15 compound treatment 0.245 0.03 0.76 0.23 0.0314 1.49 1.5871 0.9513 3124735 ChemDiv3_016361 CC1CCc2c(C1)cc(C)n2c3ccc(cc3)C(=O)NCC4CCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H16 compound treatment 0.186 -0.029 -0.73 0.18 -0.0186 -0.88 -1.1391 -0.996 3043801 ChemDiv3_016362 CSc1cccc(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H17 compound treatment 0.213 -0.002 -0.05 0.21 0.0114 0.54 0.3464 0.6382 3124736 ChemDiv3_016363 CCc1cccc(NS(=O)(=O)c2ccc3N(C(C)Cc3c2)C(=O)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H18 compound treatment 0.195 -0.02 -0.51 0.184 -0.0146 -0.69 -0.8445 -0.9885 3124737 ChemDiv3_016364 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H19 compound treatment 0.246 0.031 0.78 0.217 0.0184 0.87 1.1704 0.9986 3043802 ChemDiv3_016365 CC1CCCC(NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H20 compound treatment 0.206 -0.009 -0.23 0.187 -0.0116 -0.55 -0.5475 -0.9245 3124738 ChemDiv3_016366 O=C1N(Cc2ccc(cc2)S(=O)(=O)NC3CCCC3)C(=O)c4ncccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H21 compound treatment 0.204 -0.011 -0.28 0.182 -0.0166 -0.78 -0.7504 -0.903 3124739 ChemDiv3_016367 CN(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H22 compound treatment 0.117 -0.098 -2.48 0.107 -0.0916 -4.33 -4.8128 -0.965 3043803 ChemDiv3_016368 CCc1ccccc1NCc2c(O)c(C)ncc2CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H23 mock treatment 0.202 -0.013 -0.33 0.186 -0.0126 -0.59 -0.6525 -0.961 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 H24 mock treatment 0.208 -0.007 -0.18 0.205 0.00643 0.3 0.0899 0.2555 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I01 compound treatment 0.193 -0.022 -0.56 0.19 -0.00857 -0.4 -0.6797 -0.9878 3124740 ChemDiv3_016369 COc1ccc(cc1)n2cc(C(=O)N(Cc3ccco3)C4CCCC4)c5ccccc5c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I02 compound treatment 0.202 -0.013 -0.33 0.185 -0.0136 -0.64 -0.6859 -0.9518 3043804 ChemDiv3_016370 CCN1CCCC1CNC(=O)CCn2c(=O)c3cccn3c4cccnc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I03 compound treatment 0.253 0.038 0.96 0.221 0.0224 1.06 1.4292 0.9988 3124741 ChemDiv3_016371 COc1cccc(c1)n2cc(C(=O)NCc3ccccc3Cl)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I04 compound treatment 0.205 -0.01 -0.25 0.201 0.00243 0.12 -0.0974 -0.3508 3043805 ChemDiv3_016372 Cn1cc(CCC(=O)NCc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I05 compound treatment 0.223 0.008 0.2 0.173 -0.0256 -1.21 -0.7116 -0.5807 3124742 ChemDiv3_016373 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)N3CCc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I06 compound treatment 0.201 -0.014 -0.35 0.198 -5.67E-4 -0.03 -0.2692 -0.7585 3043806 ChemDiv3_016374 CNC(=O)CCc1cn(Cc2ccccc2Cl)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I07 compound treatment 0.261 0.046 1.16 0.248 0.0494 2.34 2.4748 0.9481 3124743 ChemDiv3_016375 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NC4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I08 compound treatment 0.241 0.026 0.66 0.232 0.0334 1.58 1.5824 0.9244 3124744 ChemDiv3_016376 CC(CCc1ccccc1)NC(=O)CCc2cn(Cc3ccc(F)cc3)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I09 compound treatment 0.208 -0.007 -0.18 0.205 0.00643 0.3 0.0899 0.2555 3043807 ChemDiv3_016377 Cc1ccc(cc1)c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)c5CCCCCn25 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I10 compound treatment 0.213 -0.002 -0.05 0.204 0.00543 0.26 0.1459 0.5572 3124745 ChemDiv3_016378 COc1ccc(cc1)c2noc(CC(=O)N(C(C)C)C3CCCCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I11 compound treatment 0.203 -0.012 -0.3 0.19 -0.00857 -0.4 -0.5009 -0.9899 3124746 ChemDiv3_016379 COc1ccccc1N(C)C(=O)CCS(=O)(=O)c2ccc3NC(=O)COc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I12 compound treatment 0.206 -0.009 -0.23 0.194 -0.00457 -0.22 -0.3136 -0.9997 3043808 ChemDiv3_016380 CCc1ccc(NC(=O)C2CCCN2S(=O)(=O)c3ccc4N(C)C(=O)C(C)(C)c4c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I13 compound treatment 0.17 -0.045 -1.14 0.157 -0.0416 -1.96 -2.194 -0.9662 3124747 ChemDiv3_016381 CCc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I14 compound treatment 0.217 0.002 0.05 0.201 0.00243 0.12 0.1171 0.9319 3043809 ChemDiv3_016382 O=S(=O)(c1nnn2c3ccsc3c(Nc4ccccc4)nc12)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I15 compound treatment 0.189 -0.026 -0.66 0.194 -0.00457 -0.22 -0.6175 -0.8924 3124748 ChemDiv3_016383 COC(=O)c1cc(c[nH]1)S(=O)(=O)NC2CCCCC2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I16 compound treatment 0.196 -0.019 -0.48 0.197 -0.00157 -0.07 -0.392 -0.8066 3124749 ChemDiv3_016384 O=C(NCc1noc2ccccc12)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I17 compound treatment 0.183 -0.032 -0.81 0.183 -0.0156 -0.74 -1.0924 -0.9989 3043810 ChemDiv3_016385 O=C(CCNS(=O)(=O)c1ccc2[nH]c(nc2c1)c3ccccc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I18 compound treatment 0.205 -0.01 -0.25 0.186 -0.0126 -0.59 -0.5988 -0.9275 3124750 ChemDiv3_016386 CC1CCCC(NC(=O)NCc2noc3ccc(C)cc23)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I19 compound treatment 0.202 -0.013 -0.33 0.197 -0.00157 -0.07 -0.2848 -0.8452 3124751 ChemDiv3_016387 COc1ccc2c(CNCCc3ccccc3Cl)c([nH]c2c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I20 compound treatment 0.212 -0.003 -0.08 0.197 -0.00157 -0.07 -0.106 -0.9999 3043811 ChemDiv3_016388 CSc1cccc(NS(=O)(=O)c2ccc3N(CC(C)Oc3c2)C(=O)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I21 compound treatment 0.206 -0.009 -0.23 0.191 -0.00757 -0.36 -0.4138 -0.9762 3124752 ChemDiv3_016389 Clc1ccc(CCNC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I22 compound treatment 0.207 -0.008 -0.2 0.189 -0.00957 -0.45 -0.4628 -0.9342 3043812 ChemDiv3_016390 O=C(CN1C(=O)CSc2cc(ccc12)S(=O)(=O)N3CCCC3)NCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I23 mock treatment 0.2 -0.015 -0.38 0.186 -0.0126 -0.59 -0.6882 -0.9765 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 I24 mock treatment 0.215 0.0 0.0 0.209 0.0104 0.49 0.3488 0.7071 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J01 compound treatment 0.214 -0.001 -0.03 0.212 0.0134 0.64 0.4312 0.6784 3124753 ChemDiv3_016391 CCn1c(=O)c2sccc2n3c(CCCC(=O)Nc4ccccc4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J02 compound treatment 0.197 -0.018 -0.46 0.193 -0.00557 -0.26 -0.5079 -0.9661 3043962 ChemDiv3_016392 CCN(C(=O)Nc1cn(C)c(=O)c2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J03 compound treatment 0.209 -0.006 -0.15 0.177 -0.0216 -1.02 -0.8282 -0.8035 3043963 ChemDiv3_016393 COc1ccc(cc1)c2noc(n2)N3CCCC(C3)C(=O)Nc4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J04 compound treatment 0.241 0.026 0.66 0.2 0.00143 0.07 0.5127 0.7759 3043965 ChemDiv3_016394 COc1ccc(Nc2cc(C)c3cc(NC(=O)c4ccc(OC)cc4)ccc3n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J05 compound treatment 0.183 -0.032 -0.81 0.155 -0.0436 -2.06 -2.0284 -0.9167 3044021 ChemDiv3_016395 Cc1ccc(cc1)c2cn3nc(sc3n2)N4CCC(CC4)C(=O)NCCCN5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J06 compound treatment 0.202 -0.013 -0.33 0.178 -0.0206 -0.97 -0.9199 -0.8963 3044022 ChemDiv3_016396 CC(CC(=O)N(C)Cc1ccccc1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J07 compound treatment 0.22 0.005 0.13 0.199 4.33E-4 0.02 0.1039 0.8111 3044024 ChemDiv3_016397 CC1Cn2cc(C(=O)NCc3ccccc3)c(=O)c4c(Cl)ccc(O1)c24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J08 compound treatment 0.237 0.022 0.56 0.2 0.00143 0.07 0.4412 0.7874 3044025 ChemDiv3_016398 COc1ccc(cc1OC)C2C3=C(CCCC3=O)Nc4[nH]nc(c24)c5ccc(Cl)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J09 compound treatment 0.206 -0.009 -0.23 0.182 -0.0166 -0.78 -0.7147 -0.8763 3044027 ChemDiv3_016399 Cc1ccc(Cl)cc1NC(=O)N2CCC(CN3CCOCC3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J10 compound treatment 0.196 -0.019 -0.48 0.167 -0.0316 -1.49 -1.3949 -0.8898 3044028 ChemDiv3_016400 COc1ccc(cc1OC)c2noc(NCCCN3CCCC3=O)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J11 compound treatment 0.202 -0.013 -0.33 0.186 -0.0126 -0.59 -0.6525 -0.961 3124754 ChemDiv3_016401 CCOc1ccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J12 compound treatment 0.201 -0.014 -0.35 0.176 -0.0226 -1.07 -1.0046 -0.8938 3044030 ChemDiv3_016402 CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J13 compound treatment 0.196 -0.019 -0.48 0.186 -0.0126 -0.59 -0.7597 -0.9944 3124866 ChemDiv3_016403 CCC(Sc1nc2cccnc2[nH]1)C(=O)NCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J14 compound treatment 0.186 -0.029 -0.73 0.173 -0.0256 -1.21 -1.3731 -0.9713 3124867 ChemDiv3_016404 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J15 compound treatment 0.231 0.016 0.4 0.218 0.0194 0.92 0.9356 0.9321 3044032 ChemDiv3_016405 CC1CCc2c(C1)cc(C)n2c3ccc(cc3)C(=O)N4CCC5(CC4)OCCO5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J16 compound treatment 0.189 -0.026 -0.66 0.167 -0.0316 -1.49 -1.52 -0.9322 3124868 ChemDiv3_016406 CCC(C)(C)NS(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J17 compound treatment 0.195 -0.02 -0.51 0.196 -0.00257 -0.12 -0.4433 -0.8526 3044034 ChemDiv3_016407 CCC(C)NS(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J18 compound treatment 0.194 -0.021 -0.53 0.175 -0.0236 -1.11 -1.1632 -0.9425 3124869 ChemDiv3_016408 Cc1cccc(NS(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J19 compound treatment 0.21 -0.005 -0.13 0.189 -0.00957 -0.45 -0.4092 -0.8714 3124870 ChemDiv3_016409 CN(c1cccc(C)c1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J20 compound treatment 0.172 -0.043 -1.09 0.171 -0.0276 -1.3 -1.6902 -0.9959 3044036 ChemDiv3_016410 CCc1ccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J21 compound treatment 0.224 0.009 0.23 0.194 -0.00457 -0.22 0.0082 0.0263 3124871 ChemDiv3_016411 CN(CC(=O)N1CCc2ccccc12)S(=O)(=O)c3ccc4[nH]c5CCCCc5c4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J22 compound treatment 0.212 -0.003 -0.08 0.207 0.00843 0.4 0.2283 0.5625 3044037 ChemDiv3_016412 Fc1ccc(F)c(NS(=O)(=O)c2ccc(cc2)n3cccn3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J23 mock treatment 0.195 -0.02 -0.51 0.182 -0.0166 -0.78 -0.9113 -0.9776 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 J24 mock treatment 0.214 -0.001 -0.03 0.205 0.00643 0.3 0.1972 0.6461 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K01 compound treatment 0.229 0.014 0.35 0.21 0.0114 0.54 0.6325 0.9789 3124872 ChemDiv3_016413 COc1cccc(c1)n2cc(C(=O)N3CCCCCC3)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K02 compound treatment 0.17 -0.045 -1.14 0.161 -0.0376 -1.78 -2.0602 -0.9768 3124873 ChemDiv3_016414 Cc1cccc(N2CCN(CCNC(=O)CCn3c(=O)c4cccn4c5cccnc35)CC2)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K03 compound treatment 0.208 -0.007 -0.18 0.189 -0.00957 -0.45 -0.4449 -0.9162 3044040 ChemDiv3_016415 COc1cccc(c1)n2cc(C(=O)N3C(C)CCCC3C)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K04 compound treatment 0.21 -0.005 -0.13 0.204 0.00543 0.26 0.0922 0.3222 3124874 ChemDiv3_016416 Cn1cc(CCC(=O)NCCCc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K05 compound treatment 0.209 -0.006 -0.15 0.193 -0.00557 -0.26 -0.2933 -0.9658 3044043 ChemDiv3_016417 CCN(c1cccc(C)c1)S(=O)(=O)c2ccc3NC(=O)C(C)Sc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K06 compound treatment 0.243 0.028 0.71 0.236 0.0374 1.77 1.7519 0.9192 3124875 ChemDiv3_016418 Cc1ccc(Cn2cc(CCC(=O)N3CCc4ccccc34)c5ccccc25)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K07 compound treatment 0.203 -0.012 -0.3 0.198 -5.67E-4 -0.03 -0.2335 -0.7666 3044045 ChemDiv3_016419 CC1CCN(CC1)C(=O)c2noc-3c2COc4ccc(C)cc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K08 compound treatment 0.237 0.022 0.56 0.209 0.0104 0.49 0.7421 0.9982 3044084 ChemDiv3_016420 COc1ccc(cc1)c2noc(CC(=O)Nc3cccc(OC)c3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K09 compound treatment 0.208 -0.007 -0.18 0.204 0.00543 0.26 0.0565 0.1811 3044085 ChemDiv3_016421 CCCCN(C)C(=O)c1nc(c2ccc(C)cc2)n3CCCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K10 compound treatment 0.204 -0.011 -0.28 0.193 -0.00557 -0.26 -0.3827 -0.9996 3044087 ChemDiv3_016422 COc1ccc(cc1)c2noc(CC(=O)NCCCN3C(C)CCCC3C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K11 compound treatment 0.197 -0.018 -0.46 0.197 -0.00157 -0.07 -0.3742 -0.8115 3044089 ChemDiv3_016423 CC1CCN(CC1)C(=O)CCS(=O)(=O)c2ccc3NC(=O)CSc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K12 compound treatment 0.204 -0.011 -0.28 0.188 -0.0106 -0.5 -0.5499 -0.9618 3044091 ChemDiv3_016424 CN1C(=O)C(C)(C)c2cc(ccc12)S(=O)(=O)N3CCCC3C(=O)NCc4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K13 compound treatment 0.207 -0.008 -0.2 0.198 -5.67E-4 -0.03 -0.162 -0.7938 3044092 ChemDiv3_016425 CCc1ccc(NC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K14 compound treatment 0.204 -0.011 -0.28 0.19 -0.00857 -0.4 -0.483 -0.9832 3124876 ChemDiv3_016426 O=C(NCc1noc2ccccc12)Nc3ccc4OCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K15 compound treatment 0.202 -0.013 -0.33 0.196 -0.00257 -0.12 -0.3182 -0.9082 3124877 ChemDiv3_016427 CC1CCCC(NC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCCC3)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K16 compound treatment 0.203 -0.012 -0.3 0.189 -0.00957 -0.45 -0.5343 -0.9811 3044095 ChemDiv3_016428 O=C(NCc1noc2ccccc12)Nc3nccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K17 compound treatment 0.196 -0.019 -0.48 0.189 -0.00957 -0.45 -0.6595 -0.9995 3124878 ChemDiv3_016429 O=C(C1CCCN1S(=O)(=O)c2ccc3[nH]c(nc3c2)c4ccccc4)N5CCOCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K18 compound treatment 0.204 -0.011 -0.28 0.18 -0.0186 -0.88 -0.8173 -0.8877 3044096 ChemDiv3_016430 CCOC(=O)c1ccccc1NC(=O)NCc2noc3ccc(C)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K19 compound treatment 0.199 -0.016 -0.4 0.182 -0.0166 -0.78 -0.8398 -0.9528 3124879 ChemDiv3_016431 Cc1ccc2c(CNC3CCCC3)c(C(=O)O)n(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K20 compound treatment 0.198 -0.017 -0.43 0.166 -0.0326 -1.54 -1.3925 -0.8712 3124880 ChemDiv3_016432 CC(=O)N1CCOc2cc(ccc12)S(=O)(=O)NCC3CCC(CC3)C(=O)Nc4cccc(C)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K21 compound treatment 0.196 -0.019 -0.48 0.184 -0.0146 -0.69 -0.8266 -0.9845 3044099 ChemDiv3_016433 O=C(CCN1C(=O)c2ccccc2Sc3ncccc13)NC4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K22 compound treatment 0.226 0.011 0.28 0.202 0.00343 0.16 0.3114 0.9671 3124881 ChemDiv3_016434 CCC1Sc2cc(ccc2NC1=O)S(=O)(=O)Nc3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K23 mock treatment 0.204 -0.011 -0.28 0.179 -0.0196 -0.92 -0.8507 -0.8808 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 K24 mock treatment 0.213 -0.002 -0.05 0.232 0.0334 1.58 1.0818 0.6841 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L01 compound treatment 0.214 -0.001 -0.03 0.198 -5.67E-4 -0.03 -0.0368 -0.9996 3044102 ChemDiv3_016435 CCn1c(=O)c2sccc2n3c(CCCC(=O)NCc4cccnc4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L02 compound treatment 0.212 -0.003 -0.08 0.208 0.00943 0.45 0.2617 0.5785 3124882 ChemDiv3_016436 CCN(Cc1ccccc1)C(=O)Nc2cn(C)c(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L03 compound treatment 0.221 0.006 0.15 0.203 0.00443 0.21 0.2555 0.9874 3044104 ChemDiv3_016437 Fc1cccc(c1)c2nc(C(=O)Nc3ccc(F)cc3F)c4CCCCCn24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L04 compound treatment 0.227 0.012 0.3 0.224 0.0254 1.2 1.0647 0.8586 3124883 ChemDiv3_016438 Cc1cc(Nc2cccc(Cl)c2)nc3ccc(NC(=O)c4ccc(=O)[nH]c4)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L05 compound treatment 0.226 0.011 0.28 0.224 0.0254 1.2 1.0468 0.8483 3124884 ChemDiv3_016439 CCCCN(C)C(=O)C1CCN(CC1)c2nn3cc(nc3s2)c4ccc(OC)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L06 compound treatment 0.204 -0.011 -0.28 0.21 0.0114 0.54 0.1855 0.3052 3044106 ChemDiv3_016440 CC(CC(=O)Nc1ccc(C)cc1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L07 compound treatment 0.225 0.01 0.25 0.195 -0.00357 -0.17 0.0596 0.196 3124885 ChemDiv3_016441 CC(C)NC(=O)c1cn2CC(C)Oc3ccc(Cl)c(c1=O)c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L08 compound treatment 0.212 -0.003 -0.08 0.203 0.00443 0.21 0.0946 0.4243 3124886 ChemDiv3_016442 Clc1ccc(cc1)c2nc(C(=O)NCc3cccnc3)c4CCCCCn24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L09 compound treatment 0.208 -0.007 -0.18 0.201 0.00243 0.12 -0.0438 -0.2075 3044108 ChemDiv3_016443 CCOc1ccc(NC(=O)N2CCC(CN3CCOCC3)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L10 compound treatment 0.211 -0.004 -0.1 0.212 0.0134 0.64 0.3775 0.5871 3044144 ChemDiv3_016444 CCOc1ccc(CCNc2nc(no2)c3ccc(OC)c(OC)c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L11 compound treatment 0.192 -0.023 -0.58 0.174 -0.0246 -1.16 -1.2324 -0.9489 3044145 ChemDiv3_016445 Brc1cccc(NC(=O)N2CCCC(CN3CCc4ccccc4C3)C2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L12 compound treatment 0.237 0.022 0.56 0.217 0.0184 0.87 1.0095 0.9765 3044147 ChemDiv3_016446 O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)NCCC4=CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L13 compound treatment 0.202 -0.013 -0.33 0.204 0.00543 0.26 -0.0508 -0.1218 3044148 ChemDiv3_016447 CCC(Sc1nc2cccnc2[nH]1)C(=O)NC3CCC(C)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L14 compound treatment 0.196 -0.019 -0.48 0.201 0.00243 0.12 -0.2583 -0.523 3044149 ChemDiv3_016448 CCCN(CCC)S(=O)(=O)c1cc2[nH]c(=O)c(=O)[nH]c2cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L15 compound treatment 0.242 0.027 0.68 0.239 0.0404 1.91 1.8343 0.9037 3044151 ChemDiv3_016449 Cc1cc2CCCCCc2n1c3ccc(cc3)C(=O)N4CCN(CC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L16 compound treatment 0.197 -0.018 -0.46 0.189 -0.00957 -0.45 -0.6416 -1.0 3124887 ChemDiv3_016450 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L17 compound treatment 0.218 0.003 0.08 0.204 0.00543 0.26 0.2353 0.8784 3124888 ChemDiv3_016451 COc1ccc(CCNS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L18 compound treatment 0.197 -0.018 -0.46 0.201 0.00243 0.12 -0.2405 -0.5123 3044153 ChemDiv3_016452 CCN(c1ccccc1)S(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L19 compound treatment 0.21 -0.005 -0.13 0.186 -0.0126 -0.59 -0.5095 -0.8388 3124889 ChemDiv3_016453 CCN(CC)S(=O)(=O)c1ccc2[nH]c3CCCCc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L20 compound treatment 0.224 0.009 0.23 0.201 0.00243 0.12 0.2422 0.9501 3044155 ChemDiv3_016454 O=C1N(Cc2ccc(cc2)S(=O)(=O)N3CCc4ccccc34)C(=O)c5ncccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L21 compound treatment 0.202 -0.013 -0.33 0.177 -0.0216 -1.02 -0.9533 -0.89 3124890 ChemDiv3_016455 CN(CC(=O)N1CCCC1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L22 compound treatment 0.213 -0.002 -0.05 0.194 -0.00457 -0.22 -0.1884 -0.8497 3044156 ChemDiv3_016456 CCc1ccccc1NS(=O)(=O)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L23 mock treatment 0.206 -0.009 -0.23 0.195 -0.00357 -0.17 -0.2801 -0.9891 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 L24 mock treatment 0.243 0.028 0.71 0.21 0.0114 0.54 0.8828 0.9911 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M01 compound treatment 0.244 0.029 0.73 0.215 0.0164 0.78 1.0678 0.9996 3124891 ChemDiv3_016457 COc1cccc(c1)n2cc(C(=O)NC(C)C)c3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M02 compound treatment 0.222 0.007 0.18 0.195 -0.00357 -0.17 0.0059 0.0242 3124892 ChemDiv3_016458 CC1=C(SCCO1)C(=O)Nc2ccc(Cl)cc2C(=O)N3CCN(CC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M03 compound treatment 0.208 -0.007 -0.18 0.19 -0.00857 -0.4 -0.4115 -0.9311 3044159 ChemDiv3_016459 COc1cccc(c1)n2cc(C(=O)N3CCC(=CC3)c4ccccc4)c5ccccc5c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M04 compound treatment 0.209 -0.006 -0.15 0.199 4.33E-4 0.02 -0.0928 -0.6061 3125001 ChemDiv3_016460 CCn1cc(CCC(=O)NCc2ccco2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M05 compound treatment 0.216 0.001 0.03 0.178 -0.0206 -0.97 -0.6696 -0.6885 3125002 ChemDiv3_016461 CC1Sc2cc(ccc2NC1=O)S(=O)(=O)N3CCC(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M06 compound treatment 0.254 0.039 0.99 0.247 0.0484 2.29 2.3162 0.9291 3044161 ChemDiv3_016462 CC(C)NC(=O)CCc1cn(Cc2ccc(C)cc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M07 compound treatment 0.205 -0.01 -0.25 0.183 -0.0156 -0.74 -0.6991 -0.8985 3125003 ChemDiv3_016463 CCN1CCCC1CNC(=O)c2noc-3c2COc4ccc(C)cc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M08 compound treatment 0.212 -0.003 -0.08 0.198 -5.67E-4 -0.03 -0.0726 -0.9022 3044162 ChemDiv3_016464 COc1ccc(cc1)c2noc(CC(=O)N(C)Cc3ccccc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M09 compound treatment 0.196 -0.019 -0.48 0.184 -0.0146 -0.69 -0.8266 -0.9845 3125004 ChemDiv3_016465 Cc1ccc(cc1)c2nc(C(=O)NCCN3CCc4ccccc4C3)c5CCCCCn25 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M10 compound treatment 0.213 -0.002 -0.05 0.209 0.0104 0.49 0.313 0.6313 3044164 ChemDiv3_016466 CC1CN(C(=O)C)c2ccc(cc2O1)S(=O)(=O)N(CC=C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M11 compound treatment 0.21 -0.005 -0.13 0.193 -0.00557 -0.26 -0.2755 -0.9436 3125005 ChemDiv3_016467 CCc1cccc(NC(=O)CCS(=O)(=O)c2ccc3NC(=O)CSc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M12 compound treatment 0.206 -0.009 -0.23 0.203 0.00443 0.21 -0.0127 -0.0411 3125006 ChemDiv3_016468 COC(=O)c1ccccc1NS(=O)(=O)c2c(C)nc3sccn3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M13 compound treatment 0.2 -0.015 -0.38 0.189 -0.00957 -0.45 -0.588 -0.9962 3044167 ChemDiv3_016469 COc1ccc(CNC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M14 compound treatment 0.2 -0.015 -0.38 0.196 -0.00257 -0.12 -0.354 -0.8889 3125007 ChemDiv3_016470 CC1CC(C)CN(C1)C(=O)NCc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M15 compound treatment 0.205 -0.01 -0.25 0.196 -0.00257 -0.12 -0.2646 -0.9434 3044203 ChemDiv3_016471 COC(=O)c1cc(c[nH]1)S(=O)(=O)N2C(C)Cc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M16 compound treatment 0.207 -0.008 -0.2 0.193 -0.00557 -0.26 -0.3291 -0.9915 3044204 ChemDiv3_016472 CC1CCCC(C)N1CCCNC(=O)NCc2noc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M17 compound treatment 0.201 -0.014 -0.35 0.193 -0.00557 -0.26 -0.4364 -0.9893 3044206 ChemDiv3_016473 Cc1ccsc1CCNC(=O)c2cc(c[nH]2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M18 compound treatment 0.202 -0.013 -0.33 0.194 -0.00457 -0.22 -0.3851 -0.9792 3044208 ChemDiv3_016474 COc1cc(Cl)c(C)cc1NC(=O)NCc2noc3ccc(C)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M19 compound treatment 0.206 -0.009 -0.23 0.19 -0.00857 -0.4 -0.4473 -0.9628 3044209 ChemDiv3_016475 CSc1ccc(CCNCc2c(C(=O)O)n(C)c3cc(C)ccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M20 compound treatment 0.205 -0.01 -0.25 0.185 -0.0136 -0.64 -0.6323 -0.9172 3044210 ChemDiv3_016476 CCC1Sc2cc(ccc2NC1=O)S(=O)(=O)CCC(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M21 compound treatment 0.203 -0.012 -0.3 0.178 -0.0206 -0.97 -0.902 -0.8856 3125008 ChemDiv3_016477 Cc1ccc(NC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M22 compound treatment 0.206 -0.009 -0.23 0.17 -0.0286 -1.35 -1.1158 -0.8148 3125009 ChemDiv3_016478 CCC1Sc2cc(ccc2NC1=O)S(=O)(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M23 mock treatment 0.203 -0.012 -0.3 0.181 -0.0176 -0.83 -0.8017 -0.9068 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 M24 mock treatment 0.228 0.013 0.33 0.223 0.0244 1.16 1.0491 0.8736 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N01 compound treatment 0.22 0.005 0.13 0.194 -0.00457 -0.22 -0.0633 -0.2529 3044213 ChemDiv3_016479 CCn1c(=O)c2sccc2n3c(CCCC(=O)NCCc4ccccc4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N02 compound treatment 0.21 -0.005 -0.13 0.197 -0.00157 -0.07 -0.1418 -0.9676 3125010 ChemDiv3_016480 Cn1cc(NC(=O)N(CC2CCCO2)Cc3ccco3)c4ccccc4c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N03 compound treatment 0.21 -0.005 -0.13 0.191 -0.00757 -0.36 -0.3423 -0.9023 3044215 ChemDiv3_016481 CC(C)NC(=O)c1nc(c2cccc(F)c2)n3CCCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N04 compound treatment 0.204 -0.011 -0.28 0.199 4.33E-4 0.02 -0.1822 -0.6533 3125011 ChemDiv3_016482 Fc1ccccc1C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N05 compound treatment 0.181 -0.034 -0.86 0.164 -0.0346 -1.63 -1.7633 -0.955 3125012 ChemDiv3_016483 CCN1CCN(CC1)C(=O)C2CCCN(C2)c3nn4cc(nc4s3)c5ccc(OC)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N06 compound treatment 0.203 -0.012 -0.3 0.202 0.00343 0.16 -0.0998 -0.2899 3044217 ChemDiv3_016484 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N07 compound treatment 0.232 0.017 0.43 0.21 0.0114 0.54 0.6861 0.9936 3125013 ChemDiv3_016485 CCOc1ccc(CCNC(=O)c2cn3CC(C)Oc4ccc(Cl)c(c2=O)c43)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N08 compound treatment 0.179 -0.036 -0.91 0.177 -0.0216 -1.02 -1.3645 -0.9984 3044219 ChemDiv3_016486 Clc1ccc(cc1)c2nc(C(=O)NC3CCCC3)c4CCCCCn24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N09 compound treatment 0.201 -0.014 -0.35 0.202 0.00343 0.16 -0.1355 -0.348 3125014 ChemDiv3_016487 CCOC(=O)c1ccccc1NC(=O)N2CCC(CN3CCCC3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N10 compound treatment 0.198 -0.017 -0.43 0.188 -0.0106 -0.5 -0.6571 -0.9972 3044221 ChemDiv3_016488 COc1ccc(cc1OC)c2noc(n2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N11 compound treatment 0.195 -0.02 -0.51 0.186 -0.0126 -0.59 -0.7776 -0.9968 3125015 ChemDiv3_016489 CCC(NC(=O)Nc1cc(C)cc(C)c1)c2c(sc3CN(CC)CCc23)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N12 compound treatment 0.24 0.025 0.63 0.241 0.0424 2.01 1.8654 0.8869 3044223 ChemDiv3_016490 Fc1ccc(NC(=O)Cn2ncc3c4ccccc4[nH]c3c2=O)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N13 compound treatment 0.213 -0.002 -0.05 0.194 -0.00457 -0.22 -0.1884 -0.8497 3125016 ChemDiv3_016491 CCC(Sc1nc2cccnc2[nH]1)C(=O)N(CC)c3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N14 compound treatment 0.194 -0.021 -0.53 0.195 -0.00357 -0.17 -0.4947 -0.888 3125017 ChemDiv3_016492 CC1CCN(CC1)S(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N15 compound treatment 0.205 -0.01 -0.25 0.202 0.00343 0.16 -0.064 -0.2131 3044260 ChemDiv3_016493 Cc1ccc2Oc3ncccc3C(=O)N(CC(=O)NCCc4ccccc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N16 compound treatment 0.198 -0.017 -0.43 0.202 0.00343 0.16 -0.1892 -0.4117 3044262 ChemDiv3_016494 Cc1cc2n(C)c(=O)c(=O)n(C)c2cc1S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N17 compound treatment 0.185 -0.03 -0.76 0.188 -0.0106 -0.5 -0.8895 -0.9795 3044264 ChemDiv3_016495 CCN(c1ccccc1)S(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N18 compound treatment 0.2 -0.015 -0.38 0.204 0.00543 0.26 -0.0865 -0.1889 3044266 ChemDiv3_016496 O=C1N(CCc2ccc(cc2)S(=O)(=O)N3CCCC3)C(=O)c4ncccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N19 compound treatment 0.21 -0.005 -0.13 0.213 0.0144 0.68 0.3931 0.5665 3044267 ChemDiv3_016497 O=S(=O)(N1CCCCC1)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N20 compound treatment 0.211 -0.004 -0.1 0.194 -0.00457 -0.22 -0.2242 -0.9403 3044269 ChemDiv3_016498 CC1CCCCN1S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N21 compound treatment 0.21 -0.005 -0.13 0.201 0.00243 0.12 -0.008 -0.0471 3044270 ChemDiv3_016499 CCN(CCCNc1nc(no1)c2cc(OC)ccc2OC)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N22 compound treatment 0.188 -0.027 -0.68 0.164 -0.0346 -1.63 -1.6382 -0.925 3125018 ChemDiv3_016500 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(cc2)n3cccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N23 mock treatment 0.204 -0.011 -0.28 0.174 -0.0246 -1.16 -1.0179 -0.8523 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 N24 mock treatment 0.214 -0.001 -0.03 0.215 0.0164 0.78 0.5314 0.6837 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O01 compound treatment 0.209 -0.006 -0.15 0.18 -0.0186 -0.88 -0.7279 -0.8172 3044273 ChemDiv3_016501 COc1cccc(c1)n2cc(C(=O)NCCC(C)C)c3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O02 compound treatment 0.217 0.002 0.05 0.195 -0.00357 -0.17 -0.0835 -0.4742 3125019 ChemDiv3_016502 O=C(CCC(=O)N1CCSc2ccccc12)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O03 compound treatment 0.221 0.006 0.15 0.215 0.0164 0.78 0.6566 0.8295 3125020 ChemDiv3_016503 COc1cccc(c1)n2cc(C(=O)N(Cc3ccccc3)C(C)C)c4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O04 compound treatment 0.218 0.003 0.08 0.217 0.0184 0.87 0.6698 0.7658 3044276 ChemDiv3_016504 CCn1cc(CCC(=O)NC(C)c2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O05 compound treatment 0.223 0.008 0.2 0.196 -0.00257 -0.12 0.0572 0.2426 3125021 ChemDiv3_016505 CCOc1ccccc1N(C)S(=O)(=O)c2ccc3NC(=O)C(C)Sc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O06 compound treatment 0.229 0.014 0.35 0.229 0.0304 1.44 1.2676 0.8556 3044278 ChemDiv3_016506 CNC(=O)CCc1cn(Cc2ccc(C)cc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O07 compound treatment 0.225 0.01 0.25 0.201 0.00243 0.12 0.2601 0.9365 3125022 ChemDiv3_016507 Cc1ccc2OCc3c(noc3-c2c1)C(=O)NC4CCCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O08 compound treatment 0.214 -0.001 -0.03 0.214 0.0154 0.73 0.498 0.6822 3125023 ChemDiv3_016508 COc1ccc(cc1)c2noc(CC(=O)N3CCCCCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O09 compound treatment 0.256 0.041 1.04 0.249 0.0504 2.38 2.4188 0.9304 3044281 ChemDiv3_016509 Cc1ccc(cc1)c2nc(C(=O)Nc3ccc(Cl)cc3)c4CCCCCn24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O10 compound treatment 0.211 -0.004 -0.1 0.215 0.0164 0.78 0.4778 0.6099 3125024 ChemDiv3_016510 CC(C)C(NS(=O)(=O)c1ccc2N(C)C(=O)C(C)(C)c2c1)C(=O)NCc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O11 compound treatment 0.202 -0.013 -0.33 0.194 -0.00457 -0.22 -0.3851 -0.9792 3044283 ChemDiv3_016511 O=C(CCS(=O)(=O)c1ccc2NC(=O)CSc2c1)NCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O12 compound treatment 0.207 -0.008 -0.2 0.209 0.0104 0.49 0.2057 0.3859 3044335 ChemDiv3_016512 Cc1nc2sccn2c(=O)c1S(=O)(=O)NC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O13 compound treatment 0.209 -0.006 -0.15 0.206 0.00743 0.35 0.1412 0.3689 3044336 ChemDiv3_016513 O=C(N1CCCC1)c2cc(c[nH]2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O14 compound treatment 0.208 -0.007 -0.18 0.202 0.00343 0.16 -0.0104 -0.0432 3044338 ChemDiv3_016514 CCN(CC)C(=O)NCc1noc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O15 compound treatment 0.215 0.0 0.0 0.206 0.00743 0.35 0.2485 0.7071 3044340 ChemDiv3_016515 CCN(Cc1ccccc1)S(=O)(=O)c2c[nH]c(c2)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O16 compound treatment 0.209 -0.006 -0.15 0.202 0.00343 0.16 0.0075 0.0338 3044341 ChemDiv3_016516 CC(NC(=O)NCc1noc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O17 compound treatment 0.206 -0.009 -0.23 0.191 -0.00757 -0.36 -0.4138 -0.9762 3044342 ChemDiv3_016517 CCc1ccc(NC(=O)C2CCCN(C2)S(=O)(=O)N3CCOCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O18 compound treatment 0.213 -0.002 -0.05 0.194 -0.00457 -0.22 -0.1884 -0.8497 3044343 ChemDiv3_016518 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)N(C)CC(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O19 compound treatment 0.206 -0.009 -0.23 0.2 0.00143 0.07 -0.113 -0.4759 3125025 ChemDiv3_016519 CCn1c(C(=O)O)c(CNCc2cccc(Cl)c2)c3ccc(C)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O20 compound treatment 0.209 -0.006 -0.15 0.198 -5.67E-4 -0.03 -0.1262 -0.8193 3044345 ChemDiv3_016520 COc1cc(NC(=O)CN2C(=O)COc3cc(ccc23)S(=O)(=O)N4CCOCC4)cc(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O21 compound treatment 0.219 0.004 0.1 0.191 -0.00757 -0.36 -0.1814 -0.4881 3125026 ChemDiv3_016521 COc1ccccc1NC(=O)CCN2C(=O)c3ccccc3Sc4ncccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O22 compound treatment 0.208 -0.007 -0.18 0.184 -0.0146 -0.69 -0.6121 -0.8609 3125027 ChemDiv3_016522 CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O23 mock treatment 0.206 -0.009 -0.23 0.18 -0.0186 -0.88 -0.7815 -0.8619 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 O24 mock treatment 0.211 -0.004 -0.1 0.206 0.00743 0.35 0.177 0.484 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P01 compound treatment 0.238 0.023 0.58 0.223 0.0244 1.16 1.2279 0.9496 3044348 ChemDiv3_016523 CC(C)Cn1c(=O)c2sccc2n3c(CCCC(=O)NC4CCCCCC4)nnc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P02 compound treatment 0.243 0.028 0.71 0.217 0.0184 0.87 1.1168 0.9947 3125137 ChemDiv3_016524 CSc1ccc(CCNC(=O)Nc2cn(C)c(=O)c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P03 compound treatment 0.224 0.009 0.23 0.234 0.0354 1.68 1.3453 0.7959 3044350 ChemDiv3_016525 CN(C(=O)c1nc(c2cccc(F)c2)n3CCCCCc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P04 compound treatment 0.222 0.007 0.18 0.214 0.0154 0.73 0.641 0.8539 3125138 ChemDiv3_016526 CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(cc2)c3nnc4CCCCCn34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P05 compound treatment 0.214 -0.001 -0.03 0.219 0.0204 0.97 0.6652 0.6884 3125139 ChemDiv3_016527 CNC(=O)C1CCCN(C1)c2nn3cc(nc3s2)c4ccc(OC)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P06 compound treatment 0.208 -0.007 -0.18 0.206 0.00743 0.35 0.1233 0.3135 3044352 ChemDiv3_016528 CC(=O)N1CCc2cc(ccc12)S(=O)(=O)CCC(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P07 compound treatment 0.206 -0.009 -0.23 0.207 0.00843 0.4 0.121 0.2636 3125140 ChemDiv3_016529 COc1ccc(NC(=O)N2CCC(CN3CCCCC3)CC2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P08 compound treatment 0.221 0.006 0.15 0.216 0.0174 0.82 0.69 0.8234 3044354 ChemDiv3_016530 CCCNC(=O)c1nc(c2ccc(Cl)cc2)n3CCCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P09 compound treatment 0.208 -0.007 -0.18 0.201 0.00243 0.12 -0.0438 -0.2075 3125141 ChemDiv3_016531 COC(=O)c1ccccc1NC(=O)N2CCC(CN3CCc4ccccc4C3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P10 compound treatment 0.216 0.001 0.03 0.223 0.0244 1.16 0.8346 0.7224 3125142 ChemDiv3_016532 CCc1ccccc1NC(=O)C2CCCN(C2)c3ncnc4n5CCCCCc5nc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P11 compound treatment 0.208 -0.007 -0.18 0.219 0.0204 0.97 0.5579 0.5681 3044356 ChemDiv3_016533 CCN1CCC(CC1)N(Cc2ccco2)C(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P12 compound treatment 0.214 -0.001 -0.03 0.219 0.0204 0.97 0.6652 0.6884 3044358 ChemDiv3_016534 CSc1ncc(C(=O)NCc2ccccc2)c(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P13 compound treatment 0.196 -0.019 -0.48 0.197 -0.00157 -0.07 -0.392 -0.8066 3125143 ChemDiv3_016535 Fc1ccc(CSc2nc3cccnc3n2CC(=O)N4CCCc5ccccc45)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P14 compound treatment 0.173 -0.042 -1.06 0.136 -0.0626 -2.96 -2.8423 -0.9044 3044412 ChemDiv3_016536 Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N3CCc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P15 compound treatment 0.232 0.017 0.43 0.233 0.0344 1.63 1.4549 0.8642 3044414 ChemDiv3_016537 CC1CCCC(NC(=O)CN2C(=O)c3cccnc3Oc4ccc(C)cc24)C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P16 compound treatment 0.207 -0.008 -0.2 0.213 0.0144 0.68 0.3394 0.477 3044416 ChemDiv3_016538 Cc1cc2n(C)c(=O)c(=O)n(C)c2cc1S(=O)(=O)NCC3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P17 compound treatment 0.172 -0.043 -1.09 0.15 -0.0486 -2.3 -2.3922 -0.9417 3044417 ChemDiv3_016539 Fc1ccccc1NS(=O)(=O)c2ccc3[nH]c4CCCCc4c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P18 compound treatment 0.209 -0.006 -0.15 0.206 0.00743 0.35 0.1412 0.3689 3044419 ChemDiv3_016540 CN(C1CCCCC1)S(=O)(=O)c2ccc(CCN3C(=O)c4cccnc4C3=O)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P19 compound treatment 0.22 0.005 0.13 0.226 0.0274 1.3 1.0064 0.7724 3044420 ChemDiv3_016541 O=S(=O)(Nc1ccc(cc1)c2ccno2)c3ccc4[nH]c5CCCCc5c4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P20 compound treatment 0.221 0.006 0.15 0.212 0.0134 0.64 0.5563 0.852 3125144 ChemDiv3_016542 O=C1N(Cc2ccc(cc2)S(=O)(=O)NCc3ccccc3)C(=O)c4ncccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P21 compound treatment 0.226 0.011 0.28 0.219 0.0204 0.97 0.8797 0.8751 3044422 ChemDiv3_016543 COc1ccc(OC)c(c1)c2noc(NCCc3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P22 compound treatment 0.26 0.045 1.14 0.216 0.0174 0.82 1.3872 0.9875 3125145 ChemDiv3_016544 O=S(=O)(N1CCCC2CCCCC21)c3ccc(cc3)n4cccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P23 mock treatment 0.245 0.03 0.76 0.226 0.0274 1.3 1.4534 0.9674 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2047 P24 mock treatment 0.246 0.031 0.78 0.229 0.0304 1.44 1.5715 0.9592 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A01 compound treatment 0.247 0.0234 0.59 0.218 0.0144 0.68 0.8986 0.9977 3044425 ChemDiv3_016545 Cc1cccc(NS(=O)(=O)c2ccc(cc2)n3cccn3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A02 compound treatment 0.274 0.0504 1.27 0.226 0.0224 1.06 1.6487 0.9957 3125146 ChemDiv3_016546 CCc1cccc(NS(=O)(=O)c2ccc3N(C)C(=O)C(C)(C)c3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A03 compound treatment 0.248 0.0244 0.62 0.224 0.0204 0.96 1.1171 0.977 3125147 ChemDiv3_016547 CC1Cc2cc(ccc2N1C(=O)C3CC3)S(=O)(=O)CCC(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A04 compound treatment 0.241 0.0174 0.44 0.211 0.00735 0.35 0.5574 0.9931 3044427 ChemDiv3_016548 COC(=O)CN1C(=O)COc2cc(ccc12)S(=O)(=O)NC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A05 compound treatment 0.258 0.0344 0.87 0.228 0.0244 1.15 1.4295 0.9905 3044429 ChemDiv3_016549 Cc1ccccc1NS(=O)(=O)c2cc(F)ccc2CN3C(=O)c4cccnc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A06 mock treatment 0.25 0.0264 0.67 0.215 0.0114 0.54 0.852 0.9941 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A07 compound treatment 0.21 -0.0136 -0.34 0.215 0.0114 0.54 0.1369 0.2148 3044490 ChemDiv3_016550 Brc1ccc(cc1)N2CC(=O)Nc3ccccc3S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A08 mock treatment 0.243 0.0194 0.49 0.216 0.0124 0.58 0.7602 0.9963 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A09 compound treatment 0.245 0.0214 0.54 0.204 3.54E-4 0.02 0.3949 0.7286 3125148 ChemDiv3_016551 Cc1ccc(CNC(=O)CN2C=NS(=O)(=O)c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A10 mock treatment 0.242 0.0184 0.47 0.215 0.0114 0.54 0.7089 0.9975 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A11 compound treatment 0.241 0.0174 0.44 0.212 0.00835 0.39 0.5908 0.9985 3125149 ChemDiv3_016552 Cc1nn2c(=O)c3ccc(cc3nc2s1)C(=O)NCc4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A12 mock treatment 0.244 0.0204 0.52 0.228 0.0244 1.15 1.1793 0.9346 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A13 compound treatment 0.236 0.0124 0.31 0.219 0.0154 0.73 0.7354 0.9298 3044432 ChemDiv3_016553 CC1(C)CC(=O)N(CC(=O)NCc2cccs2)c3ccccc3S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A14 mock treatment 0.241 0.0174 0.44 0.222 0.0184 0.87 0.9251 0.9506 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A15 compound treatment 0.224 4.26E-4 0.01 0.208 0.00435 0.21 0.1532 0.7431 3125150 ChemDiv3_016554 CC(C)CCNC(=O)C1CCC(=O)N1C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A16 mock treatment 0.246 0.0224 0.57 0.211 0.00735 0.35 0.6467 0.9724 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A17 compound treatment 0.236 0.0124 0.31 0.223 0.0194 0.91 0.8691 0.8984 3044434 ChemDiv3_016555 CCC(C)N1C(CCC1=O)C(=O)NCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A18 mock treatment 0.251 0.0274 0.69 0.205 0.00135 0.06 0.5356 0.7691 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A19 compound treatment 0.227 0.00343 0.09 0.218 0.0144 0.68 0.5411 0.791 3125151 ChemDiv3_016556 O=C(NCCCN1CCCC1)C2CCC(=O)N2C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A20 mock treatment 0.237 0.0134 0.34 0.221 0.0174 0.82 0.8201 0.9237 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A21 compound treatment 0.244 0.0204 0.52 0.224 0.0204 0.96 1.0455 0.9574 3044491 ChemDiv3_016557 Clc1ccccc1CN2C(CCC2=O)C(=O)N3CCC4(CC3)OCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A22 mock treatment 0.271 0.0474 1.2 0.223 0.0194 0.91 1.4948 0.9911 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A23 mock treatment 0.26 0.0364 0.92 0.213 0.00935 0.44 0.9639 0.9435 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 A24 mock treatment 0.266 0.0424 1.07 0.275 0.0714 3.37 3.1436 0.8881 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B01 mock treatment 0.227 0.00343 0.09 0.219 0.0154 0.73 0.5745 0.7859 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B02 mock treatment 0.231 0.00743 0.19 0.205 0.00135 0.06 0.178 0.8974 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B03 mock treatment 0.239 0.0154 0.39 0.205 0.00135 0.06 0.321 0.8123 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B04 mock treatment 0.228 0.00443 0.11 0.202 -0.00165 -0.08 0.0241 0.1768 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B05 mock treatment 0.24 0.0164 0.42 0.21 0.00635 0.3 0.506 0.9873 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B06 mock treatment 0.218 -0.00557 -0.14 0.212 0.00835 0.39 0.1796 0.4283 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B07 mock treatment 0.229 0.00543 0.14 0.203 -6.46E-4 -0.03 0.0754 0.5365 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B08 mock treatment 0.227 0.00343 0.09 0.206 0.00235 0.11 0.1399 0.9923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B09 mock treatment 0.217 -0.00657 -0.17 0.207 0.00335 0.16 -0.0054 -0.0236 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B10 mock treatment 0.23 0.00643 0.16 0.208 0.00435 0.21 0.2604 0.9931 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B11 mock treatment 0.224 4.26E-4 0.01 0.204 3.54E-4 0.02 0.0194 0.9774 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B12 mock treatment 0.232 0.00843 0.21 0.212 0.00835 0.39 0.4299 0.958 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B13 mock treatment 0.221 -0.00257 -0.07 0.208 0.00435 0.21 0.0995 0.461 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B14 mock treatment 0.229 0.00543 0.14 0.201 -0.00265 -0.13 0.0085 0.0461 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B15 mock treatment 0.228 0.00443 0.11 0.202 -0.00165 -0.08 0.0241 0.1768 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B16 mock treatment 0.219 -0.00457 -0.12 0.201 -0.00265 -0.13 -0.1702 -0.9992 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B17 mock treatment 0.222 -0.00157 -0.04 0.202 -0.00165 -0.08 -0.0832 -0.9515 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B18 mock treatment 0.221 -0.00257 -0.07 0.202 -0.00165 -0.08 -0.101 -0.996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B19 mock treatment 0.229 0.00543 0.14 0.203 -6.46E-4 -0.03 0.0754 0.5365 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B20 mock treatment 0.22 -0.00357 -0.09 0.206 0.00235 0.11 0.0148 0.1032 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B21 mock treatment 0.232 0.00843 0.21 0.204 3.54E-4 0.02 0.1625 0.7603 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B22 mock treatment 0.226 0.00243 0.06 0.203 -6.46E-4 -0.03 0.0218 0.3177 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B23 mock treatment 0.24 0.0164 0.42 0.198 -0.00565 -0.27 0.1049 0.2125 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 B24 mock treatment 0.251 0.0274 0.69 0.228 0.0244 1.15 1.3044 0.9705 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C01 compound treatment 0.235 0.0114 0.29 0.219 0.0154 0.73 0.7175 0.9185 3044493 ChemDiv3_016558 CCc1cccc(NC(=O)CN2C(=O)COc3cc(ccc23)S(=O)(=O)Nc4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C02 compound treatment 0.225 0.00143 0.04 0.201 -0.00265 -0.13 -0.063 -0.4836 3044494 ChemDiv3_016559 CC1CC(C)CN(C1)C(=O)CN(C)S(=O)(=O)c2cc3OCC(=O)Nc3cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C03 compound treatment 0.211 -0.0126 -0.32 0.199 -0.00465 -0.22 -0.3801 -0.9837 3044496 ChemDiv3_016560 Cc1cc(on1)c2ccc(cc2)S(=O)(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C04 compound treatment 0.213 -0.0106 -0.27 0.2 -0.00365 -0.17 -0.3109 -0.9775 3044498 ChemDiv3_016561 Cc1nc2ccc(cc2o1)S(=O)(=O)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C05 compound treatment 0.216 -0.00757 -0.19 0.207 0.00335 0.16 -0.0233 -0.0937 3044499 ChemDiv3_016562 CC(C)(C)NC(=O)c1cc(n[nH]1)c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C06 mock treatment 0.214 -0.00957 -0.24 0.193 -0.0106 -0.5 -0.527 -0.9437 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C07 compound treatment 0.208 -0.0156 -0.39 0.199 -0.00465 -0.22 -0.4337 -0.962 3125152 ChemDiv3_016563 COc1ccccc1NC(=O)CN2C=NS(=O)(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C08 mock treatment 0.212 -0.0116 -0.29 0.197 -0.00665 -0.31 -0.4291 -0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C09 compound treatment 0.256 0.0324 0.82 0.242 0.0384 1.81 1.8618 0.9356 3044501 ChemDiv3_016564 Cc1ccc(cc1)N2C(=O)N(CC(=O)c3ccccc3)c4ccccc4S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C10 mock treatment 0.213 -0.0106 -0.27 0.194 -0.00965 -0.46 -0.5115 -0.9676 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C11 compound treatment 0.203 -0.0206 -0.52 0.196 -0.00765 -0.36 -0.6234 -0.9842 3125153 ChemDiv3_016565 COc1ccc(CCNC(=O)c2ccc3c(=O)n4nc(C)sc4nc3c2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C12 mock treatment 0.217 -0.00657 -0.17 0.193 -0.0106 -0.5 -0.4734 -0.8932 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C13 compound treatment 0.244 0.0204 0.52 0.242 0.0384 1.81 1.6472 0.8738 3044503 ChemDiv3_016566 CN1CCSc2ccc(cc12)C(=O)Nc3ccc(Br)c(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C14 mock treatment 0.206 -0.0176 -0.44 0.189 -0.0146 -0.69 -0.8038 -0.977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C15 compound treatment 0.223 -5.74E-4 -0.01 0.196 -0.00765 -0.36 -0.2659 -0.7349 3125154 ChemDiv3_016567 CC(C)N1C(CCC1=O)C(=O)N2CCC3(CC2)OCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C16 mock treatment 0.208 -0.0156 -0.39 0.191 -0.0126 -0.6 -0.7012 -0.9795 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C17 compound treatment 0.21 -0.0136 -0.34 0.199 -0.00465 -0.22 -0.398 -0.9767 3125155 ChemDiv3_016568 CCOC(=O)N1CCC(CC1)NC(=O)CN2C(=O)C(CC)Oc3ccc(C)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C18 mock treatment 0.211 -0.0126 -0.32 0.192 -0.0116 -0.55 -0.6141 -0.9659 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C19 compound treatment 0.206 -0.0176 -0.44 0.199 -0.00465 -0.22 -0.4695 -0.9472 3044505 ChemDiv3_016569 COc1ccc(CN2CC(CC2=O)C(=O)NCc3ccccn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C20 mock treatment 0.205 -0.0186 -0.47 0.192 -0.0116 -0.55 -0.7214 -0.9969 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C21 compound treatment 0.208 -0.0156 -0.39 0.195 -0.00865 -0.41 -0.5674 -0.9998 3125156 ChemDiv3_016570 COC(CN(C)C(=O)CN1CCN(Cc2ccc(Cl)cc2)C1=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C22 mock treatment 0.196 -0.0276 -0.7 0.19 -0.0136 -0.65 -0.9491 -0.9992 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C23 mock treatment 0.201 -0.0226 -0.57 0.191 -0.0126 -0.6 -0.8263 -0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 C24 mock treatment 0.225 0.00143 0.04 0.206 0.00235 0.11 0.1042 0.8906 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D01 mock treatment 0.246 0.0224 0.57 0.214 0.0104 0.49 0.747 0.9973 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D02 mock treatment 0.221 -0.00257 -0.07 0.202 -0.00165 -0.08 -0.101 -0.996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D03 mock treatment 0.218 -0.00557 -0.14 0.203 -6.46E-4 -0.03 -0.1213 -0.8409 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D04 mock treatment 0.218 -0.00557 -0.14 0.205 0.00135 0.06 -0.0544 -0.3514 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D05 mock treatment 0.221 -0.00257 -0.07 0.198 -0.00565 -0.27 -0.2348 -0.8545 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D06 mock treatment 0.214 -0.00957 -0.24 0.198 -0.00565 -0.27 -0.3599 -0.9988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D07 mock treatment 0.213 -0.0106 -0.27 0.197 -0.00665 -0.31 -0.4112 -0.9968 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D08 mock treatment 0.215 -0.00857 -0.22 0.201 -0.00265 -0.13 -0.2417 -0.9659 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D09 mock treatment 0.214 -0.00957 -0.24 0.199 -0.00465 -0.22 -0.3265 -0.9988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D10 mock treatment 0.214 -0.00957 -0.24 0.2 -0.00365 -0.17 -0.293 -0.9862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D11 mock treatment 0.216 -0.00757 -0.19 0.199 -0.00465 -0.22 -0.2907 -0.9977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D12 mock treatment 0.214 -0.00957 -0.24 0.2 -0.00365 -0.17 -0.293 -0.9862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D13 mock treatment 0.201 -0.0226 -0.57 0.194 -0.00965 -0.46 -0.726 -0.9938 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D14 mock treatment 0.223 -5.74E-4 -0.01 0.201 -0.00265 -0.13 -0.0987 -0.7839 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D15 mock treatment 0.222 -0.00157 -0.04 0.198 -0.00565 -0.27 -0.2169 -0.8036 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D16 mock treatment 0.219 -0.00457 -0.12 0.2 -0.00365 -0.17 -0.2037 -0.9812 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D17 mock treatment 0.213 -0.0106 -0.27 0.205 0.00135 0.06 -0.1438 -0.5231 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D18 mock treatment 0.212 -0.0116 -0.29 0.199 -0.00465 -0.22 -0.3622 -0.99 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D19 mock treatment 0.232 0.00843 0.21 0.2 -0.00365 -0.17 0.0288 0.1049 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D20 mock treatment 0.212 -0.0116 -0.29 0.196 -0.00765 -0.36 -0.4625 -0.9945 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D21 mock treatment 0.22 -0.00357 -0.09 0.202 -0.00165 -0.08 -0.1189 -0.9972 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D22 mock treatment 0.216 -0.00757 -0.19 0.199 -0.00465 -0.22 -0.2907 -0.9977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D23 mock treatment 0.22 -0.00357 -0.09 0.201 -0.00265 -0.13 -0.1523 -0.9873 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 D24 mock treatment 0.246 0.0224 0.57 0.206 0.00235 0.11 0.4796 0.83 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E01 compound treatment 0.22 -0.00357 -0.09 0.213 0.00935 0.44 0.2488 0.5512 3044506 ChemDiv3_016571 O=C(NCc1ccccc1)c2ccc(cc2)n3cnc4cccnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E02 compound treatment 0.2 -0.0236 -0.6 0.166 -0.0376 -1.78 -1.6799 -0.8951 3125157 ChemDiv3_016572 CN(CC(=O)Nc1ccc(C)c(F)c1)c2cc3OCC(=O)Nc3cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E03 compound treatment 0.241 0.0174 0.44 0.243 0.0394 1.86 1.627 0.851 3044508 ChemDiv3_016573 Cc1cc(on1)c2ccc(cc2)S(=O)(=O)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E04 compound treatment 0.219 -0.00457 -0.12 0.2 -0.00365 -0.17 -0.2037 -0.9812 3125158 ChemDiv3_016574 O=C(NCc1ccc(s1)S(=O)(=O)N2CCOCC2)c3cccnc3C(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E05 compound treatment 0.254 0.0304 0.77 0.238 0.0344 1.62 1.6923 0.9417 3125159 ChemDiv3_016575 CC(CNC(=O)c1cc(n[nH]1)c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E06 mock treatment 0.223 -5.74E-4 -0.01 0.198 -0.00565 -0.27 -0.199 -0.7444 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E07 compound treatment 0.218 -0.00557 -0.14 0.198 -0.00565 -0.27 -0.2884 -0.9554 3044510 ChemDiv3_016576 CCCCN1C=NS(=O)(=O)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E08 mock treatment 0.21 -0.0136 -0.34 0.203 -6.46E-4 -0.03 -0.2643 -0.767 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E09 compound treatment 0.21 -0.0136 -0.34 0.205 0.00135 0.06 -0.1974 -0.5655 3044511 ChemDiv3_016577 Cc1ccc(C)c(c1)N2C(=O)Nc3ccccc3S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E10 mock treatment 0.218 -0.00557 -0.14 0.203 -6.46E-4 -0.03 -0.1213 -0.8409 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E11 compound treatment 0.163 -0.0606 -1.53 0.138 -0.0656 -3.1 -3.2773 -0.947 3125160 ChemDiv3_016578 Cc1nn2c(=O)c3ccc(cc3nc2s1)C(=O)N4CCN(CC4)c5ccc(F)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E12 mock treatment 0.216 -0.00757 -0.19 0.202 -0.00165 -0.08 -0.1904 -0.9213 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E13 compound treatment 0.279 0.0554 1.4 0.28 0.0764 3.61 3.5432 0.9151 3125161 ChemDiv3_016579 CC(=O)Nc1ccccc1c2nc3ccc(cc3[nH]c2=O)C(=O)NCc4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E14 mock treatment 0.219 -0.00457 -0.12 0.194 -0.00965 -0.46 -0.4042 -0.8592 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E15 compound treatment 0.214 -0.00957 -0.24 0.204 3.54E-4 0.02 -0.1593 -0.6567 3044513 ChemDiv3_016580 CC(C)N1C(CCC1=O)C(=O)NCCC2=CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E16 mock treatment 0.21 -0.0136 -0.34 0.2 -0.00365 -0.17 -0.3646 -0.9493 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E17 compound treatment 0.217 -0.00657 -0.17 0.201 -0.00265 -0.13 -0.206 -0.9902 3125162 ChemDiv3_016581 COc1ccc(Br)cc1CNC(=O)C2CCC(=O)N2C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E18 mock treatment 0.222 -0.00157 -0.04 0.197 -0.00665 -0.31 -0.2503 -0.7904 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E19 compound treatment 0.213 -0.0106 -0.27 0.203 -6.46E-4 -0.03 -0.2106 -0.7828 3044515 ChemDiv3_016582 O=C(C1CN(CCc2ccccc2)C(=O)C1)N3CCC4(CC3)OCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E20 mock treatment 0.22 -0.00357 -0.09 0.199 -0.00465 -0.22 -0.2192 -0.923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E21 compound treatment 0.227 0.00343 0.09 0.214 0.0104 0.49 0.4073 0.8195 3125163 ChemDiv3_016583 Cc1cc(Br)ccc1NC(=O)CCCc2c[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E22 mock treatment 0.216 -0.00757 -0.19 0.187 -0.0166 -0.79 -0.6918 -0.8542 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E23 mock treatment 0.225 0.00143 0.04 0.195 -0.00865 -0.41 -0.2635 -0.6422 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 E24 mock treatment 0.23 0.00643 0.16 0.208 0.00435 0.21 0.2604 0.9931 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F01 mock treatment 0.242 0.0184 0.47 0.214 0.0104 0.49 0.6755 0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F02 mock treatment 0.228 0.00443 0.11 0.204 3.54E-4 0.02 0.091 0.8039 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F03 mock treatment 0.229 0.00543 0.14 0.207 0.00335 0.16 0.2091 0.9974 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F04 mock treatment 0.223 -5.74E-4 -0.01 0.208 0.00435 0.21 0.1353 0.6556 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F05 mock treatment 0.215 -0.00857 -0.22 0.203 -6.46E-4 -0.03 -0.1749 -0.7989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F06 mock treatment 0.234 0.0104 0.26 0.207 0.00335 0.16 0.2985 0.9704 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F07 mock treatment 0.212 -0.0116 -0.29 0.201 -0.00265 -0.13 -0.2954 -0.9281 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F08 mock treatment 0.219 -0.00457 -0.12 0.21 0.00635 0.3 0.1306 0.4058 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F09 mock treatment 0.232 0.00843 0.21 0.207 0.00335 0.16 0.2627 0.9894 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F10 mock treatment 0.222 -0.00157 -0.04 0.207 0.00335 0.16 0.084 0.5137 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F11 mock treatment 0.234 0.0104 0.26 0.201 -0.00265 -0.13 0.0979 0.3357 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F12 mock treatment 0.211 -0.0126 -0.32 0.204 3.54E-4 0.02 -0.213 -0.669 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F13 mock treatment 0.215 -0.00857 -0.22 0.201 -0.00265 -0.13 -0.2417 -0.9659 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F14 mock treatment 0.224 4.26E-4 0.01 0.207 0.00335 0.16 0.1197 0.7534 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F15 mock treatment 0.23 0.00643 0.16 0.207 0.00335 0.16 0.227 0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F16 mock treatment 0.223 -5.74E-4 -0.01 0.205 0.00135 0.06 0.035 0.5332 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F17 mock treatment 0.223 -5.74E-4 -0.01 0.206 0.00235 0.11 0.0684 0.6097 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F18 mock treatment 0.225 0.00143 0.04 0.21 0.00635 0.3 0.2379 0.7863 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F19 mock treatment 0.219 -0.00457 -0.12 0.199 -0.00465 -0.22 -0.2371 -0.9551 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F20 mock treatment 0.226 0.00243 0.06 0.204 3.54E-4 0.02 0.0552 0.8682 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F21 mock treatment 0.23 0.00643 0.16 0.203 -6.46E-4 -0.03 0.0933 0.5643 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F22 mock treatment 0.22 -0.00357 -0.09 0.204 3.54E-4 0.02 -0.0521 -0.5666 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F23 mock treatment 0.224 4.26E-4 0.01 0.195 -0.00865 -0.41 -0.2814 -0.6882 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 F24 mock treatment 0.219 -0.00457 -0.12 0.211 0.00735 0.35 0.164 0.4478 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G01 compound treatment 0.222 -0.00157 -0.04 0.213 0.00935 0.44 0.2845 0.6409 3044566 ChemDiv3_016584 O=C(NC1CCCCCC1)c2ccc(cc2)n3cnc4cccnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G02 compound treatment 0.203 -0.0206 -0.52 0.197 -0.00665 -0.31 -0.59 -0.9709 3044567 ChemDiv3_016585 CN(CC(=O)N1CCN(CC1)c2ccccc2F)c3cc4OCC(=O)Nc4cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G03 compound treatment 0.232 0.00843 0.21 0.223 0.0194 0.91 0.7976 0.849 3044569 ChemDiv3_016586 Cc1cc(on1)c2ccc(cc2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G04 compound treatment 0.226 0.00243 0.06 0.202 -0.00165 -0.08 -0.0117 -0.1176 3044570 ChemDiv3_016587 COC(=O)CN1C(=O)CSc2cc(ccc12)S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G05 compound treatment 0.22 -0.00357 -0.09 0.202 -0.00165 -0.08 -0.1189 -0.9972 3044572 ChemDiv3_016588 CCOC(=O)C1CCN(CC1)C(=O)c2cc(n[nH]2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G06 mock treatment 0.227 0.00343 0.09 0.202 -0.00165 -0.08 0.0062 0.0534 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G07 compound treatment 0.243 0.0194 0.49 0.245 0.0414 1.95 1.7296 0.8581 3044573 ChemDiv3_016589 COc1ccc(cc1)N2C(=O)N(Cc3ccccc3)c4ccccc4S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G08 mock treatment 0.212 -0.0116 -0.29 0.202 -0.00165 -0.08 -0.2619 -0.8651 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G09 compound treatment 0.258 0.0344 0.87 0.24 0.0364 1.72 1.8307 0.9503 3044575 ChemDiv3_016590 Cc1cccc(c1)N2C(=O)N(Cc3ccccc3)c4ccccc4S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G10 mock treatment 0.22 -0.00357 -0.09 0.199 -0.00465 -0.22 -0.2192 -0.923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G11 compound treatment 0.227 0.00343 0.09 0.225 0.0214 1.01 0.775 0.765 3125164 ChemDiv3_016591 COc1ccc(Nc2nn3c(=O)c4ccccc4nc3s2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G12 mock treatment 0.216 -0.00757 -0.19 0.207 0.00335 0.16 -0.0233 -0.0937 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G13 compound treatment 0.216 -0.00757 -0.19 0.198 -0.00565 -0.27 -0.3241 -0.9867 3125276 ChemDiv3_016592 O=C(NC1CCCC1)C2N(Cc3ccccc3)C(=O)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G14 mock treatment 0.221 -0.00257 -0.07 0.194 -0.00965 -0.46 -0.3685 -0.7999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G15 compound treatment 0.217 -0.00657 -0.17 0.206 0.00235 0.11 -0.0388 -0.1942 3044577 ChemDiv3_016593 CC(C)N1C(CCC1=O)C(=O)N2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G16 mock treatment 0.209 -0.0146 -0.37 0.198 -0.00565 -0.27 -0.4493 -0.9875 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G17 compound treatment 0.219 -0.00457 -0.12 0.203 -6.46E-4 -0.03 -0.1034 -0.8643 3125277 ChemDiv3_016594 CC(C)N1C(CCC1=O)C(=O)NCc2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G18 mock treatment 0.224 4.26E-4 0.01 0.194 -0.00965 -0.46 -0.3148 -0.6902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G19 compound treatment 0.212 -0.0116 -0.29 0.198 -0.00565 -0.27 -0.3957 -0.9989 3125278 ChemDiv3_016595 COc1ccc(CCNC(=O)C2CCC(=O)N2CCc3ccccc3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G20 mock treatment 0.217 -0.00657 -0.17 0.195 -0.00865 -0.41 -0.4065 -0.9214 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G21 compound treatment 0.222 -0.00157 -0.04 0.209 0.00535 0.25 0.1508 0.5887 3044579 ChemDiv3_016596 Fc1cc(Cl)ccc1NC(=O)CCCc2c[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G22 mock treatment 0.212 -0.0116 -0.29 0.194 -0.00965 -0.46 -0.5294 -0.977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G23 mock treatment 0.216 -0.00757 -0.19 0.195 -0.00865 -0.41 -0.4244 -0.9403 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 G24 mock treatment 0.225 0.00143 0.04 0.211 0.00735 0.35 0.2713 0.7763 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H01 mock treatment 0.246 0.0224 0.57 0.208 0.00435 0.21 0.5465 0.9059 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H02 mock treatment 0.225 0.00143 0.04 0.205 0.00135 0.06 0.0707 0.9631 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H03 mock treatment 0.218 -0.00557 -0.14 0.201 -0.00265 -0.13 -0.1881 -0.9982 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H04 mock treatment 0.217 -0.00657 -0.17 0.2 -0.00365 -0.17 -0.2394 -0.9998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H05 mock treatment 0.218 -0.00557 -0.14 0.203 -6.46E-4 -0.03 -0.1213 -0.8409 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H06 mock treatment 0.215 -0.00857 -0.22 0.199 -0.00465 -0.22 -0.3086 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H07 mock treatment 0.217 -0.00657 -0.17 0.201 -0.00265 -0.13 -0.206 -0.9902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H08 mock treatment 0.214 -0.00957 -0.24 0.2 -0.00365 -0.17 -0.293 -0.9862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H09 mock treatment 0.224 4.26E-4 0.01 0.201 -0.00265 -0.13 -0.0808 -0.6438 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H10 mock treatment 0.224 4.26E-4 0.01 0.205 0.00135 0.06 0.0529 0.8147 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H11 mock treatment 0.216 -0.00757 -0.19 0.201 -0.00265 -0.13 -0.2239 -0.9787 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H12 mock treatment 0.225 0.00143 0.04 0.199 -0.00465 -0.22 -0.1298 -0.5832 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H13 mock treatment 0.215 -0.00857 -0.22 0.197 -0.00665 -0.31 -0.3754 -0.9836 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H14 mock treatment 0.214 -0.00957 -0.24 0.199 -0.00465 -0.22 -0.3265 -0.9988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H15 mock treatment 0.212 -0.0116 -0.29 0.203 -6.46E-4 -0.03 -0.2285 -0.7767 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H16 mock treatment 0.218 -0.00557 -0.14 0.206 0.00235 0.11 -0.021 -0.1168 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H17 mock treatment 0.217 -0.00657 -0.17 0.197 -0.00665 -0.31 -0.3397 -0.9557 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H18 mock treatment 0.218 -0.00557 -0.14 0.201 -0.00265 -0.13 -0.1881 -0.9982 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H19 mock treatment 0.207 -0.0166 -0.42 0.202 -0.00165 -0.08 -0.3513 -0.8243 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H20 mock treatment 0.211 -0.0126 -0.32 0.196 -0.00765 -0.36 -0.4804 -0.998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H21 mock treatment 0.219 -0.00457 -0.12 0.203 -6.46E-4 -0.03 -0.1034 -0.8643 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H22 mock treatment 0.209 -0.0146 -0.37 0.198 -0.00565 -0.27 -0.4493 -0.9875 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H23 mock treatment 0.221 -0.00257 -0.07 0.203 -6.46E-4 -0.03 -0.0676 -0.9406 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 H24 mock treatment 0.219 -0.00457 -0.12 0.204 3.54E-4 0.02 -0.0699 -0.5986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I01 compound treatment 0.241 0.0174 0.44 0.211 0.00735 0.35 0.5574 0.9931 3125279 ChemDiv3_016597 O=C(NCC1CCCO1)c2ccc(cc2)n3cnc4cccnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I02 compound treatment 0.223 -5.74E-4 -0.01 0.204 3.54E-4 0.02 0.0016 0.0707 3044580 ChemDiv3_016598 CN(CC(=O)N1CCc2ccccc2C1)c3cc4OCC(=O)Nc4cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I03 compound treatment 0.233 0.00943 0.24 0.248 0.0444 2.1 1.6511 0.7824 3125280 ChemDiv3_016599 Cc1cc(on1)c2ccc(cc2)S(=O)(=O)Nc3ccc(cc3)c4ccno4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I04 mock treatment 0.212 -0.0116 -0.29 0.197 -0.00665 -0.31 -0.4291 -0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I05 compound treatment 0.227 0.00343 0.09 0.204 3.54E-4 0.02 0.0731 0.8283 3044582 ChemDiv3_016600 CCCNC(=O)c1cc(n[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I06 mock treatment 0.226 0.00243 0.06 0.197 -0.00665 -0.31 -0.1788 -0.5585 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I07 compound treatment 0.23 0.00643 0.16 0.21 0.00635 0.3 0.3273 0.9584 3125281 ChemDiv3_016601 COc1ccccc1C(=O)CN2C=NS(=O)(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I08 mock treatment 0.218 -0.00557 -0.14 0.204 3.54E-4 0.02 -0.0878 -0.6188 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I09 compound treatment 0.191 -0.0326 -0.82 0.198 -0.00565 -0.27 -0.7711 -0.8907 3125282 ChemDiv3_016602 COc1ccc(CNC(=O)c2ccc(CN3C(=NS(=O)(=O)c4ccccc34)C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I10 mock treatment 0.219 -0.00457 -0.12 0.209 0.00535 0.25 0.0972 0.3493 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I11 compound treatment 0.268 0.0444 1.12 0.248 0.0444 2.1 2.2769 0.9572 1459368 ChemDiv3_016603 COc1cc2CCN(C(C)c2cc1OC)c3ncnc4n(ncc34)c5cccc(C)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I12 mock treatment 0.224 4.26E-4 0.01 0.2 -0.00365 -0.17 -0.1143 -0.6616 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I13 compound treatment 0.216 -0.00757 -0.19 0.212 0.00835 0.39 0.1438 0.3277 3125283 ChemDiv3_016604 O=C(NC1CCCC1)C2N(C3CCCC3)C(=O)c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I14 mock treatment 0.217 -0.00657 -0.17 0.196 -0.00765 -0.36 -0.3731 -0.9379 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I15 compound treatment 0.214 -0.00957 -0.24 0.204 3.54E-4 0.02 -0.1593 -0.6567 3044585 ChemDiv3_016605 CCOC(=O)N1CCN(CC1)C(=O)C2CCC(=O)N2C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I16 mock treatment 0.218 -0.00557 -0.14 0.204 3.54E-4 0.02 -0.0878 -0.6188 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I17 compound treatment 0.206 -0.0176 -0.44 0.2 -0.00365 -0.17 -0.4361 -0.915 3125284 ChemDiv3_016606 O=C(NC1CC1)C2CCC(=O)N2C3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I18 mock treatment 0.212 -0.0116 -0.29 0.201 -0.00265 -0.13 -0.2954 -0.9281 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I19 compound treatment 0.223 -5.74E-4 -0.01 0.208 0.00435 0.21 0.1353 0.6556 3125285 ChemDiv3_016607 O=C(NCc1cccnc1)C2CCC(=O)N2CCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I20 mock treatment 0.218 -0.00557 -0.14 0.203 -6.46E-4 -0.03 -0.1213 -0.8409 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I21 compound treatment 0.212 -0.0116 -0.29 0.206 0.00235 0.11 -0.1282 -0.4096 3044587 ChemDiv3_016608 COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I22 mock treatment 0.219 -0.00457 -0.12 0.203 -6.46E-4 -0.03 -0.1034 -0.8643 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I23 mock treatment 0.217 -0.00657 -0.17 0.197 -0.00665 -0.31 -0.3397 -0.9557 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 I24 mock treatment 0.225 0.00143 0.04 0.202 -0.00165 -0.08 -0.0295 -0.3443 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J01 mock treatment 0.24 0.0164 0.42 0.209 0.00535 0.25 0.4726 0.9718 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J02 mock treatment 0.22 -0.00357 -0.09 0.205 0.00135 0.06 -0.0186 -0.1683 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J03 mock treatment 0.203 -0.0206 -0.52 0.195 -0.00865 -0.41 -0.6568 -0.9929 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J04 mock treatment 0.221 -0.00257 -0.07 0.202 -0.00165 -0.08 -0.101 -0.996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J05 mock treatment 0.21 -0.0136 -0.34 0.198 -0.00565 -0.27 -0.4314 -0.9923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J06 mock treatment 0.228 0.00443 0.11 0.202 -0.00165 -0.08 0.0241 0.1768 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J07 mock treatment 0.216 -0.00757 -0.19 0.196 -0.00765 -0.36 -0.391 -0.9559 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J08 mock treatment 0.214 -0.00957 -0.24 0.198 -0.00565 -0.27 -0.3599 -0.9988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J09 mock treatment 0.213 -0.0106 -0.27 0.199 -0.00465 -0.22 -0.3443 -0.9952 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J10 mock treatment 0.21 -0.0136 -0.34 0.2 -0.00365 -0.17 -0.3646 -0.9493 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J11 mock treatment 0.216 -0.00757 -0.19 0.199 -0.00465 -0.22 -0.2907 -0.9977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J12 mock treatment 0.221 -0.00257 -0.07 0.2 -0.00365 -0.17 -0.1679 -0.9113 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J13 mock treatment 0.221 -0.00257 -0.07 0.198 -0.00565 -0.27 -0.2348 -0.8545 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J14 mock treatment 0.222 -0.00157 -0.04 0.2 -0.00365 -0.17 -0.15 -0.848 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J15 mock treatment 0.203 -0.0206 -0.52 0.193 -0.0106 -0.5 -0.7237 -0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J16 mock treatment 0.214 -0.00957 -0.24 0.199 -0.00465 -0.22 -0.3265 -0.9988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J17 mock treatment 0.215 -0.00857 -0.22 0.192 -0.0116 -0.55 -0.5426 -0.917 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J18 mock treatment 0.218 -0.00557 -0.14 0.197 -0.00665 -0.31 -0.3218 -0.9346 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J19 mock treatment 0.208 -0.0156 -0.39 0.201 -0.00265 -0.13 -0.3669 -0.888 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J20 mock treatment 0.215 -0.00857 -0.22 0.2 -0.00365 -0.17 -0.2752 -0.9936 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J21 mock treatment 0.23 0.00643 0.16 0.198 -0.00565 -0.27 -0.0739 -0.2364 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J22 mock treatment 0.217 -0.00657 -0.17 0.195 -0.00865 -0.41 -0.4065 -0.9214 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J23 mock treatment 0.221 -0.00257 -0.07 0.196 -0.00765 -0.36 -0.3016 -0.8212 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 J24 mock treatment 0.229 0.00543 0.14 0.202 -0.00165 -0.08 0.042 0.2661 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K01 compound treatment 0.219 -0.00457 -0.12 0.199 -0.00465 -0.22 -0.2371 -0.9551 3125286 ChemDiv3_016609 O=C(Nc1ccccc1)N2CCC(=CC2)c3c[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K02 compound treatment 0.221 -0.00257 -0.07 0.207 0.00335 0.16 0.0661 0.3856 3044589 ChemDiv3_016610 O=C1CN(c2ccccc2N1)S(=O)(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K03 compound treatment 0.245 0.0214 0.54 0.221 0.0174 0.82 0.9631 0.9797 3125287 ChemDiv3_016611 CN(CC(=O)Nc1cccc(C)c1)S(=O)(=O)c2ccc(cc2)c3cc(C)no3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K04 mock treatment 0.226 0.00243 0.06 0.208 0.00435 0.21 0.1889 0.8796 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K05 compound treatment 0.212 -0.0116 -0.29 0.198 -0.00565 -0.27 -0.3957 -0.9989 3125288 ChemDiv3_016612 CC1CCC(CC1)NC(=O)c2cc(n[nH]2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K06 mock treatment 0.226 0.00243 0.06 0.197 -0.00665 -0.31 -0.1788 -0.5585 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K07 compound treatment 0.223 -5.74E-4 -0.01 0.205 0.00135 0.06 0.035 0.5332 3125289 ChemDiv3_016613 COc1ccc(CCNC(=O)CN2C=NS(=O)(=O)c3ccccc23)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K08 mock treatment 0.22 -0.00357 -0.09 0.203 -6.46E-4 -0.03 -0.0855 -0.8963 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K09 compound treatment 0.221 -0.00257 -0.07 0.208 0.00435 0.21 0.0995 0.461 3043570 ChemDiv3_016614 Cc1ccc(CNC(=O)CSC2=NS(=O)(=O)c3ccccc3N2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K10 mock treatment 0.216 -0.00757 -0.19 0.203 -6.46E-4 -0.03 -0.157 -0.8097 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K11 compound treatment 0.242 0.0184 0.47 0.233 0.0294 1.39 1.3106 0.8954 3043571 ChemDiv3_016615 COc1cccc2cc(CC(=O)O)oc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K12 mock treatment 0.218 -0.00557 -0.14 0.205 0.00135 0.06 -0.0544 -0.3514 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K13 compound treatment 0.23 0.00643 0.16 0.205 0.00135 0.06 0.1601 0.9171 3043573 ChemDiv3_016616 CCC(C)NC(=O)C1N(Cc2ccccc2OC)C(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K14 mock treatment 0.218 -0.00557 -0.14 0.2 -0.00365 -0.17 -0.2215 -0.995 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K15 compound treatment 0.214 -0.00957 -0.24 0.206 0.00235 0.11 -0.0925 -0.3471 3043575 ChemDiv3_016617 COc1ccc(CCNC(=O)C2N(C3CCCCCC3)C(=O)c4ccccc24)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K16 mock treatment 0.222 -0.00157 -0.04 0.206 0.00235 0.11 0.0505 0.4277 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K17 compound treatment 0.208 -0.0156 -0.39 0.197 -0.00665 -0.31 -0.5006 -0.9937 3043576 ChemDiv3_016618 O=C(C1CN(C2CCCC2)C(=O)C1)N3CCC4(CC3)OCCO4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K18 mock treatment 0.213 -0.0106 -0.27 0.199 -0.00465 -0.22 -0.3443 -0.9952 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K19 compound treatment 0.209 -0.0146 -0.37 0.194 -0.00965 -0.46 -0.583 -0.9944 3043578 ChemDiv3_016619 O=C(C1CCC(=O)N1C2CCCC2)N3CCN(CC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K20 mock treatment 0.222 -0.00157 -0.04 0.194 -0.00965 -0.46 -0.3506 -0.7659 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K21 compound treatment 0.206 -0.0176 -0.44 0.198 -0.00565 -0.27 -0.5029 -0.9703 3043580 ChemDiv3_016620 COc1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(OC)nc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K22 mock treatment 0.219 -0.00457 -0.12 0.193 -0.0106 -0.5 -0.4376 -0.8475 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K23 mock treatment 0.221 -0.00257 -0.07 0.194 -0.00965 -0.46 -0.3685 -0.7999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 K24 mock treatment 0.234 0.0104 0.26 0.212 0.00835 0.39 0.4656 0.9807 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L01 mock treatment 0.227 0.00343 0.09 0.209 0.00535 0.25 0.2402 0.898 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L02 mock treatment 0.218 -0.00557 -0.14 0.211 0.00735 0.35 0.1462 0.3897 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L03 mock treatment 0.212 -0.0116 -0.29 0.202 -0.00165 -0.08 -0.2619 -0.8651 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L04 mock treatment 0.219 -0.00457 -0.12 0.206 0.00235 0.11 -0.0031 -0.0193 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L05 mock treatment 0.212 -0.0116 -0.29 0.204 3.54E-4 0.02 -0.1951 -0.6656 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L06 mock treatment 0.221 -0.00257 -0.07 0.202 -0.00165 -0.08 -0.101 -0.996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L07 mock treatment 0.213 -0.0106 -0.27 0.194 -0.00965 -0.46 -0.5115 -0.9676 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L08 mock treatment 0.207 -0.0166 -0.42 0.206 0.00235 0.11 -0.2176 -0.5019 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L09 mock treatment 0.216 -0.00757 -0.19 0.206 0.00235 0.11 -0.0567 -0.2561 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L10 mock treatment 0.219 -0.00457 -0.12 0.201 -0.00265 -0.13 -0.1702 -0.9992 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L11 mock treatment 0.208 -0.0156 -0.39 0.206 0.00235 0.11 -0.1997 -0.4882 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L12 mock treatment 0.211 -0.0126 -0.32 0.202 -0.00165 -0.08 -0.2798 -0.855 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L13 mock treatment 0.222 -0.00157 -0.04 0.202 -0.00165 -0.08 -0.0832 -0.9515 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L14 mock treatment 0.215 -0.00857 -0.22 0.201 -0.00265 -0.13 -0.2417 -0.9659 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L15 mock treatment 0.212 -0.0116 -0.29 0.199 -0.00465 -0.22 -0.3622 -0.99 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L16 mock treatment 0.207 -0.0166 -0.42 0.206 0.00235 0.11 -0.2176 -0.5019 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L17 mock treatment 0.212 -0.0116 -0.29 0.204 3.54E-4 0.02 -0.1951 -0.6656 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L18 mock treatment 0.209 -0.0146 -0.37 0.197 -0.00665 -0.31 -0.4827 -0.9969 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L19 mock treatment 0.21 -0.0136 -0.34 0.209 0.00535 0.25 -0.0637 -0.1494 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L20 mock treatment 0.21 -0.0136 -0.34 0.201 -0.00265 -0.13 -0.3311 -0.9065 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L21 mock treatment 0.215 -0.00857 -0.22 0.2 -0.00365 -0.17 -0.2752 -0.9936 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L22 mock treatment 0.217 -0.00657 -0.17 0.195 -0.00865 -0.41 -0.4065 -0.9214 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L23 mock treatment 0.229 0.00543 0.14 0.2 -0.00365 -0.17 -0.0249 -0.1129 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 L24 mock treatment 0.241 0.0174 0.44 0.209 0.00535 0.25 0.4905 0.9654 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M01 compound treatment 0.227 0.00343 0.09 0.203 -6.46E-4 -0.03 0.0396 0.4317 3125290 ChemDiv3_016621 Cc1ccc(CNC(=O)N2CCC(=CC2)c3c[nH]c4ccccc34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M02 compound treatment 0.231 0.00743 0.19 0.209 0.00535 0.25 0.3117 0.9892 3125291 ChemDiv3_016622 CC(CC(=O)N1CCOCC1)S(=O)(=O)c2ccc3NC(=O)CSc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M03 compound treatment 0.227 0.00343 0.09 0.215 0.0114 0.54 0.4408 0.8107 3043582 ChemDiv3_016623 COc1cccc(NS(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)s2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M04 mock treatment 0.23 0.00643 0.16 0.206 0.00235 0.11 0.1936 0.983 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M05 compound treatment 0.206 -0.0176 -0.44 0.194 -0.00965 -0.46 -0.6366 -0.9999 3125292 ChemDiv3_016624 Fc1ccccc1N2CCN(CCNC(=O)c3cc(n[nH]3)c4ccccc4)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M06 mock treatment 0.222 -0.00157 -0.04 0.204 3.54E-4 0.02 -0.0163 -0.3779 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M07 compound treatment 0.232 0.00843 0.21 0.208 0.00435 0.21 0.2962 0.9999 3043584 ChemDiv3_016625 Cc1ccc(cc1)N2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M08 mock treatment 0.219 -0.00457 -0.12 0.204 3.54E-4 0.02 -0.0699 -0.5986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M09 compound treatment 0.214 -0.00957 -0.24 0.207 0.00335 0.16 -0.0591 -0.2041 3125293 ChemDiv3_016626 CCOC(=O)CN1C(=O)N(c2ccccc2OC)S(=O)(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M10 mock treatment 0.211 -0.0126 -0.32 0.198 -0.00565 -0.27 -0.4135 -0.9962 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M11 compound treatment 0.212 -0.0116 -0.29 0.201 -0.00265 -0.13 -0.2954 -0.9281 3043586 ChemDiv3_016627 Cc1ccc2OCC(=O)N(CCCC(=O)O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M12 mock treatment 0.212 -0.0116 -0.29 0.198 -0.00565 -0.27 -0.3957 -0.9989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M13 compound treatment 0.225 0.00143 0.04 0.203 -6.46E-4 -0.03 0.0039 0.0824 3125294 ChemDiv3_016628 Cc1ccc(CNC(=O)CNc2ccccc2c3nc4ccccc4[nH]c3=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M14 mock treatment 0.223 -5.74E-4 -0.01 0.203 -6.46E-4 -0.03 -0.0319 -0.9421 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M15 compound treatment 0.212 -0.0116 -0.29 0.203 -6.46E-4 -0.03 -0.2285 -0.7767 3125295 ChemDiv3_016629 COc1ccc(CCNC(=O)C2N(CCC(C)C)C(=O)c3ccccc23)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M16 mock treatment 0.214 -0.00957 -0.24 0.197 -0.00665 -0.31 -0.3933 -0.9917 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M17 compound treatment 0.215 -0.00857 -0.22 0.207 0.00335 0.16 -0.0412 -0.1533 3043589 ChemDiv3_016630 Fc1ccc(cc1)N2CCN(CC2)C(=O)C3CN(C4CCCC4)C(=O)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M18 mock treatment 0.215 -0.00857 -0.22 0.199 -0.00465 -0.22 -0.3086 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M19 compound treatment 0.214 -0.00957 -0.24 0.202 -0.00165 -0.08 -0.2262 -0.8896 3125296 ChemDiv3_016631 CC(N1CC(CC1=O)C(=O)N2CCN(CC2)c3ccc(F)cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M20 mock treatment 0.209 -0.0146 -0.37 0.192 -0.0116 -0.55 -0.6498 -0.9809 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M21 compound treatment 0.208 -0.0156 -0.39 0.201 -0.00265 -0.13 -0.3669 -0.888 3043590 ChemDiv3_016632 Cc1cccc(n1)N2CCN(CC2)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M22 mock treatment 0.213 -0.0106 -0.27 0.195 -0.00865 -0.41 -0.4781 -0.9788 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M23 mock treatment 0.215 -0.00857 -0.22 0.194 -0.00965 -0.46 -0.4757 -0.9422 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 M24 mock treatment 0.235 0.0114 0.29 0.203 -6.46E-4 -0.03 0.1827 0.6288 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N01 mock treatment 0.244 0.0204 0.52 0.218 0.0144 0.68 0.845 0.9909 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N02 mock treatment 0.217 -0.00657 -0.17 0.204 3.54E-4 0.02 -0.1057 -0.6328 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N03 mock treatment 0.205 -0.0186 -0.47 0.2 -0.00365 -0.17 -0.4539 -0.9075 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N04 mock treatment 0.213 -0.0106 -0.27 0.198 -0.00565 -0.27 -0.3778 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N05 mock treatment 0.223 -5.74E-4 -0.01 0.204 3.54E-4 0.02 0.0016 0.0707 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N06 mock treatment 0.227 0.00343 0.09 0.199 -0.00465 -0.22 -0.0941 -0.3984 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N07 mock treatment 0.215 -0.00857 -0.22 0.198 -0.00565 -0.27 -0.342 -0.9947 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N08 mock treatment 0.217 -0.00657 -0.17 0.209 0.00535 0.25 0.0614 0.2029 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N09 mock treatment 0.209 -0.0146 -0.37 0.198 -0.00565 -0.27 -0.4493 -0.9875 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N10 mock treatment 0.216 -0.00757 -0.19 0.211 0.00735 0.35 0.1104 0.2782 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N11 mock treatment 0.206 -0.0176 -0.44 0.196 -0.00765 -0.36 -0.5698 -0.9948 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N12 mock treatment 0.216 -0.00757 -0.19 0.202 -0.00165 -0.08 -0.1904 -0.9213 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N13 mock treatment 0.224 4.26E-4 0.01 0.2 -0.00365 -0.17 -0.1143 -0.6616 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N14 mock treatment 0.214 -0.00957 -0.24 0.2 -0.00365 -0.17 -0.293 -0.9862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N15 mock treatment 0.225 0.00143 0.04 0.203 -6.46E-4 -0.03 0.0039 0.0824 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N16 mock treatment 0.212 -0.0116 -0.29 0.202 -0.00165 -0.08 -0.2619 -0.8651 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N17 mock treatment 0.212 -0.0116 -0.29 0.198 -0.00565 -0.27 -0.3957 -0.9989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N18 mock treatment 0.215 -0.00857 -0.22 0.197 -0.00665 -0.31 -0.3754 -0.9836 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N19 mock treatment 0.21 -0.0136 -0.34 0.203 -6.46E-4 -0.03 -0.2643 -0.767 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N20 mock treatment 0.216 -0.00757 -0.19 0.202 -0.00165 -0.08 -0.1904 -0.9213 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N21 mock treatment 0.213 -0.0106 -0.27 0.195 -0.00865 -0.41 -0.4781 -0.9788 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N22 mock treatment 0.222 -0.00157 -0.04 0.196 -0.00765 -0.36 -0.2837 -0.7802 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N23 mock treatment 0.211 -0.0126 -0.32 0.196 -0.00765 -0.36 -0.4804 -0.998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 N24 mock treatment 0.24 0.0164 0.42 0.226 0.0224 1.06 1.0409 0.9167 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O01 compound treatment 0.263 0.0394 1.0 0.244 0.0404 1.91 2.0538 0.9542 3125297 ChemDiv3_016633 Cc1oc(nc1COc2ccc(C)cc2)c3ccc(cc3)C(=O)NC4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O02 compound treatment 0.248 0.0244 0.62 0.214 0.0104 0.49 0.7828 0.9934 3043592 ChemDiv3_016634 COC(=O)Cn1cc(cc1C(=O)OC)S(=O)(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O03 compound treatment 0.227 0.00343 0.09 0.204 3.54E-4 0.02 0.0731 0.8283 3125298 ChemDiv3_016635 O=C1N(Cc2ccc(s2)S(=O)(=O)NCCc3ccccc3)C(=O)c4ncccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O04 mock treatment 0.237 0.0134 0.34 0.206 0.00235 0.11 0.3187 0.8922 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O05 compound treatment 0.23 0.00643 0.16 0.203 -6.46E-4 -0.03 0.0933 0.5643 3125299 ChemDiv3_016636 COc1ccc(NC(=O)CCS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O06 mock treatment 0.237 0.0134 0.34 0.211 0.00735 0.35 0.4858 0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O07 compound treatment 0.206 -0.0176 -0.44 0.194 -0.00965 -0.46 -0.6366 -0.9999 3043644 ChemDiv3_016637 CN1C(=O)N(c2ccc(C)cc2)S(=O)(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O08 mock treatment 0.228 0.00443 0.11 0.205 0.00135 0.06 0.1244 0.9649 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O09 compound treatment 0.224 4.26E-4 0.01 0.209 0.00535 0.25 0.1866 0.7365 3125300 ChemDiv3_016638 Cc1nn2c(=O)c3ccc(cc3nc2s1)C(=O)NCc4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O10 mock treatment 0.223 -5.74E-4 -0.01 0.204 3.54E-4 0.02 0.0016 0.0707 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O11 compound treatment 0.265 0.0414 1.05 0.234 0.0304 1.43 1.7552 0.988 3043646 ChemDiv3_016639 CCOC(=O)CN1C(=O)/C(=C/c2ccc(Cl)cc2)/Oc3ccc(cc13)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O12 mock treatment 0.23 0.00643 0.16 0.204 3.54E-4 0.02 0.1267 0.7758 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O13 compound treatment 0.233 0.00943 0.24 0.203 -6.46E-4 -0.03 0.1469 0.6115 3125301 ChemDiv3_016640 CC(C)N1C(CCC1=O)C(=O)N2CCN(C(C)C2)c3cccc(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O14 mock treatment 0.218 -0.00557 -0.14 0.201 -0.00265 -0.13 -0.1881 -0.9982 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O15 compound treatment 0.239 0.0154 0.39 0.206 0.00235 0.11 0.3545 0.874 3125302 ChemDiv3_016641 CC1(CCC(=O)N1CCC2=CCCCC2)C(=O)NC3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O16 mock treatment 0.241 0.0174 0.44 0.202 -0.00165 -0.08 0.2565 0.5733 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O17 compound treatment 0.216 -0.00757 -0.19 0.201 -0.00265 -0.13 -0.2239 -0.9787 3043648 ChemDiv3_016642 O=C(NCc1ccccn1)C2CCC(=O)N2C3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O18 mock treatment 0.222 -0.00157 -0.04 0.199 -0.00465 -0.22 -0.1834 -0.8218 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O19 compound treatment 0.215 -0.00857 -0.22 0.196 -0.00765 -0.36 -0.4089 -0.9701 3125303 ChemDiv3_016643 COC(CNC(=O)C1CCC(=O)N1Cc2ccc(F)cc2)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O20 mock treatment 0.229 0.00543 0.14 0.195 -0.00865 -0.41 -0.192 -0.4454 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O21 compound treatment 0.22 -0.00357 -0.09 0.199 -0.00465 -0.22 -0.2192 -0.923 3043650 ChemDiv3_016644 CN1C(=O)C(C)(C)c2cc(ccc12)S(=O)(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O22 mock treatment 0.218 -0.00557 -0.14 0.199 -0.00465 -0.22 -0.255 -0.977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O23 mock treatment 0.217 -0.00657 -0.17 0.198 -0.00565 -0.27 -0.3063 -0.974 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 O24 mock treatment 0.261 0.0374 0.95 0.244 0.0404 1.91 2.018 0.9477 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P01 mock treatment 0.283 0.0594 1.5 0.262 0.0584 2.76 3.013 0.9592 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P02 mock treatment 0.276 0.0524 1.33 0.225 0.0214 1.01 1.6511 0.991 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P03 mock treatment 0.265 0.0414 1.05 0.229 0.0254 1.2 1.5881 0.9977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P04 mock treatment 0.246 0.0224 0.57 0.215 0.0114 0.54 0.7805 0.9996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P05 mock treatment 0.247 0.0234 0.59 0.23 0.0264 1.25 1.2997 0.9422 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P06 mock treatment 0.241 0.0174 0.44 0.228 0.0244 1.15 1.1256 0.9131 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P07 mock treatment 0.243 0.0194 0.49 0.228 0.0244 1.15 1.1614 0.9279 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P08 mock treatment 0.237 0.0134 0.34 0.23 0.0264 1.25 1.121 0.8681 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P09 mock treatment 0.238 0.0144 0.36 0.228 0.0244 1.15 1.072 0.8876 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P10 mock treatment 0.23 0.00643 0.16 0.222 0.0184 0.87 0.7284 0.8252 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P11 mock treatment 0.228 0.00443 0.11 0.211 0.00735 0.35 0.3249 0.8898 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P12 mock treatment 0.23 0.00643 0.16 0.222 0.0184 0.87 0.7284 0.8252 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P13 mock treatment 0.24 0.0164 0.42 0.215 0.0114 0.54 0.6732 0.992 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P14 mock treatment 0.241 0.0174 0.44 0.224 0.0204 0.96 0.9919 0.9373 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P15 mock treatment 0.242 0.0184 0.47 0.228 0.0244 1.15 1.1435 0.9207 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P16 mock treatment 0.238 0.0144 0.36 0.221 0.0174 0.82 0.838 0.9334 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P17 mock treatment 0.242 0.0184 0.47 0.229 0.0254 1.2 1.1769 0.9152 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P18 mock treatment 0.242 0.0184 0.47 0.235 0.0314 1.48 1.3775 0.8866 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P19 mock treatment 0.253 0.0294 0.74 0.239 0.0354 1.67 1.7078 0.9336 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P20 mock treatment 0.247 0.0234 0.59 0.24 0.0364 1.72 1.634 0.8989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P21 mock treatment 0.263 0.0394 1.0 0.227 0.0234 1.1 1.4855 0.9987 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P22 mock treatment 0.264 0.0404 1.02 0.219 0.0154 0.73 1.236 0.9859 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P23 mock treatment 0.281 0.0574 1.45 0.246 0.0424 2.0 2.4424 0.9875 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2048 P24 mock treatment 0.265 0.0414 1.05 0.244 0.0404 1.91 2.0895 0.9601 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A01 compound treatment 0.256 0.0473 1.2 0.246 0.039 1.84 2.1489 0.978 1042961 Maybridge4_000001 Clc1ccc(cc1)N2CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A02 compound treatment 0.248 0.0393 0.99 0.233 0.026 1.23 1.5714 0.9944 3062731 Maybridge4_000002 CC(=O)NS(=O)(=O)c1ccc(/N=C/c2ccco2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A03 compound treatment 0.227 0.0183 0.46 0.223 0.016 0.76 0.8617 0.9721 3062732 Maybridge4_000003 FC(F)(F)Oc1ccc(NC(=O)Nc2ccc(cc2)C3=NCCO3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A04 compound treatment 0.214 0.00528 0.13 0.219 0.012 0.57 0.4955 0.8503 1175682 Maybridge4_000004 COc1cccc2cc(C#N)c(=N)oc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A05 compound treatment 0.233 0.0243 0.61 0.217 0.01 0.47 0.7684 0.9917 3062733 Maybridge4_000005 Cc1nc(ccc1C(=O)Sc2nnc(o2)c3ccc(nc3C)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A06 compound treatment 0.207 -0.00172 -0.04 0.209 0.002 0.09 0.0361 0.3472 3062734 Maybridge4_000006 COc1cc(/N=C/c2cccs2)c(OC)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A07 compound treatment 0.22 0.0113 0.29 0.21 0.003 0.14 0.302 0.948 3062735 Maybridge4_000007 OC1CCN(CC1)C(=O)Nc2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A08 compound treatment 0.198 -0.0107 -0.27 0.193 -0.014 -0.66 -0.6596 -0.9223 1676427 Maybridge4_000008 Cc1ccccc1NC(=S)Nc2cc(NS(=O)(=O)C)ccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A09 compound treatment 0.203 -0.00572 -0.14 0.207 0.0 0.0 -0.1022 -0.7071 3179439 Maybridge4_000009 Cc1nc(ccc1NC(=O)NCCNc2cccc(n2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A10 compound treatment 0.216 0.00728 0.18 0.206 -0.001 -0.05 0.0967 0.509 3062736 Maybridge4_000010 Cc1ccc(NC(=S)Nc2cccc(c2)C(F)(F)F)cc1NS(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A11 compound treatment 0.218 0.00928 0.23 0.221 0.014 0.66 0.6339 0.9028 3179440 Maybridge4_000011 CC(C)(C)NC(=O)N1CCC(CC1)Nc2nccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A12 compound treatment 0.219 0.0103 0.26 0.22 0.013 0.61 0.6184 0.9267 3062737 Maybridge4_000012 Fc1cccc(/N=C/c2ccc3OCOc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A13 compound treatment 0.224 0.0153 0.39 0.216 0.009 0.43 0.574 0.9988 3179441 Maybridge4_000013 OC(=O)c1ccccc1C(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A14 compound treatment 0.185 -0.0237 -0.6 0.209 0.002 0.09 -0.3572 -0.5884 3062738 Maybridge4_000014 CCOC(=O)CCN1C(=O)c2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A15 compound treatment 0.239 0.0303 0.77 0.244 0.037 1.75 1.7782 0.9313 1678888 Maybridge4_000015 C(Cc1ccccc1)Nc2ncnc3scc(c4ccccc4)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A16 compound treatment 0.212 0.00328 0.08 0.212 0.005 0.24 0.2258 0.9014 1222400 Maybridge4_000016 Oc1ccc(CCc2nnc(S)n2CCc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A17 compound treatment 0.211 0.00228 0.06 0.223 0.016 0.76 0.5756 0.7588 3179442 Maybridge4_000017 OC(=O)/C=C/C(=O)N1CCN(CC1)c2ncnc3scc(c4ccccc4)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A18 compound treatment 0.209 2.81E-4 0.01 0.223 0.016 0.76 0.5399 0.7137 3179443 Maybridge4_000018 CN(C(=O)CSc1ccc(Cl)cc1)c2ccccc2C(=O)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A19 compound treatment 0.205 -0.00372 -0.09 0.216 0.009 0.43 0.2344 0.5379 1712315 Maybridge4_000019 COc1cccc(OC)c1C(=O)N2CCN(CC2)c3ncnc4scc(c5ccccc5)c34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A20 compound treatment 0.215 0.00628 0.16 0.213 0.006 0.28 0.3129 0.9624 3179444 Maybridge4_000020 CC(C)(C)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A21 compound treatment 0.212 0.00328 0.08 0.219 0.012 0.57 0.4598 0.802 3062739 Maybridge4_000021 NC(=O)C1CCN(CC1)c2nccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A22 compound treatment 0.215 0.00628 0.16 0.224 0.017 0.8 0.6806 0.8308 1149418 Maybridge4_000022 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Oc2c(C)cccc2OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A23 mock treatment 0.25 0.0413 1.04 0.216 0.009 0.43 1.0389 0.9217 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 A24 mock treatment 0.246 0.0373 0.94 0.252 0.045 2.13 2.1707 0.9329 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B01 compound treatment 0.219 0.0103 0.26 0.225 0.018 0.85 0.7855 0.8828 3062740 Maybridge4_000023 CCSC1=NCN(Cc2cccs2)CN1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B02 compound treatment 0.21 0.00128 0.03 0.203 -0.004 -0.19 -0.1108 -0.5776 3179445 Maybridge4_000024 Cc1ccc(CNC(=O)c2cccnc2Sc3cccc(c3)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B03 compound treatment 0.104 -0.105 -2.65 0.072 -0.135 -6.38 -6.3848 -0.9241 3062741 Maybridge4_000025 CN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B04 compound treatment 0.25 0.0413 1.04 0.239 0.032 1.51 1.8077 0.9836 3179446 Maybridge4_000026 CC(C)(C)c1ccc(cc1)c2nnc(o2)c3ccccc3NC(=O)/C=C\C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B05 compound treatment 0.236 0.0273 0.69 0.233 0.026 1.23 1.3568 0.9627 3062742 Maybridge4_000027 Cc1c(C)c(C)c(CS(=O)(=O)CC(=O)Nc2ccc(F)c(Cl)c2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B06 compound treatment 0.212 0.00328 0.08 0.205 -0.002 -0.09 -0.0082 -0.0651 1435448 Maybridge4_000028 Cc1onc(c1NC(=O)Oc2ccc(CC#N)cc2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B07 compound treatment 0.215 0.00628 0.16 0.205 -0.002 -0.09 0.0454 0.2459 1192420 Maybridge4_000029 S=C(NCCc1ccccn1)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B08 compound treatment 0.254 0.0453 1.14 0.24 0.033 1.56 1.9126 0.9884 1239033 Maybridge4_000030 CSc1nnc(SC)n1CCNC(=O)Nc2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B09 compound treatment 0.224 0.0153 0.39 0.214 0.007 0.33 0.5072 0.997 3179447 Maybridge4_000031 Fc1c(Br)cc(Br)c2nc(oc(=O)c12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B10 compound treatment 0.213 0.00428 0.11 0.207 0.0 0.0 0.0765 0.7071 3062743 Maybridge4_000032 Fc1ccc(Oc2ccc(NC(=O)/C=C/c3ccccc3)cn2)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B11 compound treatment 0.184 -0.0247 -0.62 0.187 -0.02 -0.95 -1.1105 -0.9798 3179448 Maybridge4_000033 FC(F)(F)c1ccc2[nH]c(SCc3ccc(Br)cc3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B12 compound treatment 0.204 -0.00472 -0.12 0.209 0.002 0.09 -0.0175 -0.115 1161087 Maybridge4_000034 Fc1ccc(cc1)n2nc3NCCCn3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B13 compound treatment 0.184 -0.0247 -0.62 0.168 -0.039 -1.84 -1.7456 -0.8967 3062744 Maybridge4_000035 FC(F)(F)c1cccc(c1)C(=O)On2c(nc3ccccc3c2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B14 compound treatment 0.217 0.00828 0.21 0.211 0.004 0.19 0.2818 0.9987 1279124 Maybridge4_000036 CCCCn1c(CSc2ccccn2)cn(c3nnc(s3)C(C)(C)C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B15 compound treatment 0.155 -0.0537 -1.36 0.169 -0.038 -1.8 -2.2306 -0.9905 1108923 Maybridge4_000037 CSC1=NC=C(C#N)C2=NC(NN21)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B16 compound treatment 0.221 0.0123 0.31 0.214 0.007 0.33 0.4536 0.9995 1163777 Maybridge4_000038 CC(C)(C)c1cc(cc(c1)C(=O)Oc2cncc(Cl)c2)C(=O)Oc3cncc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B17 compound treatment 0.211 0.00228 0.06 0.205 -0.002 -0.09 -0.0261 -0.2354 1150645 Maybridge4_000039 Cc1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B18 compound treatment 0.212 0.00328 0.08 0.21 0.003 0.14 0.1589 0.9674 3179449 Maybridge4_000040 CSc1ncccc1C2=N/C(=C\N(C)C)/C(=O)O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B19 compound treatment 0.208 -7.19E-4 -0.02 0.204 -0.003 -0.14 -0.1131 -0.7912 3062745 Maybridge4_000041 CN(C)/C=N/c1nnc(SCC(=O)c2ccc(F)cc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B20 compound treatment 0.202 -0.00672 -0.17 0.211 0.004 0.19 0.0136 0.0535 3179558 Maybridge4_000042 COC(=O)/C(=C/1\NC(=NC(=C1C#N)SC)C)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B21 compound treatment 0.21 0.00128 0.03 0.216 0.009 0.43 0.3238 0.7587 3179559 Maybridge4_000043 CN(C)/C=N/c1nnc(Sc2cc(C)nc3ccccc23)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B22 compound treatment 0.236 0.0273 0.69 0.235 0.028 1.32 1.4237 0.9538 3062746 Maybridge4_000044 CCOC(=O)c1c(C)c(C#N)c(/N=C/N(C)C)n1c2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B23 mock treatment 0.206 -0.00272 -0.07 0.196 -0.011 -0.52 -0.4163 -0.7937 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 B24 mock treatment 0.215 0.00628 0.16 0.209 0.002 0.09 0.1791 0.9693 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C01 compound treatment 0.203 -0.00572 -0.14 0.211 0.004 0.19 0.0315 0.1322 1040601 Maybridge4_000045 COc1cccc(c1)N2CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C02 compound treatment 0.205 -0.00372 -0.09 0.194 -0.013 -0.61 -0.501 -0.8059 3062747 Maybridge4_000046 COc1cc(/C=N/N)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C03 compound treatment 0.197 -0.0117 -0.3 0.194 -0.013 -0.61 -0.6441 -0.944 3179560 Maybridge4_000047 FC(F)(F)c1cccnc1N2CCNC2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C04 compound treatment 0.209 2.81E-4 0.01 0.19 -0.017 -0.8 -0.5632 -0.7008 1723231 Maybridge4_000048 Clc1c(sc2ccccc12)C(=O)N(Cc3ccccc3)C(C#N)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C05 compound treatment 0.204 -0.00472 -0.12 0.199 -0.008 -0.38 -0.3518 -0.8871 3062748 Maybridge4_000049 Cc1ccc(NC(=S)N2CCCN(CC2)c3ncc(cc3Cl)C(F)(F)F)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C06 compound treatment 0.192 -0.0167 -0.42 0.191 -0.016 -0.76 -0.8337 -0.9622 1322626 Maybridge4_000050 Fc1ccc(cc1)N(Cc2ccc3OCOc3c2)S(=O)(=O)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C07 compound treatment 0.199 -0.00972 -0.25 0.198 -0.009 -0.43 -0.4746 -0.966 1288233 Maybridge4_000051 CCOC(=O)c1cc(C(=O)OC)c(C)nc1N2CCCN(Cc3ccc(F)cc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C08 compound treatment 0.202 -0.00672 -0.17 0.202 -0.005 -0.24 -0.2873 -0.9869 3179561 Maybridge4_000052 CCOC(=O)/C(=C(/C)\N)/C1CC(=O)N(C1=O)c2ccc(cc2)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C09 compound treatment 0.131 -0.0777 -1.96 0.126 -0.081 -3.83 -4.097 -0.9519 1354107 Maybridge4_000053 OC(COc1ccc(Br)cc1)CN2CCCN(CC2)c3nc4ccc(Cl)cc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C10 compound treatment 0.198 -0.0107 -0.27 0.201 -0.006 -0.28 -0.3922 -0.9997 1692586 Maybridge4_000054 Cc1ccc(cc1)S(=O)(=O)N(c2nc3ccccc3s2)c4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C11 compound treatment 0.197 -0.0117 -0.3 0.198 -0.009 -0.43 -0.5103 -0.9844 1369581 Maybridge4_000055 CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)Nc2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C12 compound treatment 0.2 -0.00872 -0.22 0.196 -0.011 -0.52 -0.5236 -0.927 1212228 Maybridge4_000056 Cc1ccc(c(NC(=O)C(C2CCCC2)c3ccccc3)c1)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C13 compound treatment 0.199 -0.00972 -0.25 0.189 -0.018 -0.85 -0.7754 -0.8755 3179562 Maybridge4_000057 Cc1nc(ccc1C(=O)NCC2CC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C14 compound treatment 0.16 -0.0487 -1.23 0.169 -0.038 -1.8 -2.1412 -0.9831 1629863 Maybridge4_000058 Oc1c(Cl)cc(Cl)cc1C2Nc3cccc4cccc(N2)c34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C15 compound treatment 0.187 -0.0217 -0.55 0.2 -0.007 -0.33 -0.6223 -0.9706 3062749 Maybridge4_000059 CCCNC(=O)NC1CCN(CC1)c2ncc(cc2Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C16 compound treatment 0.204 -0.00472 -0.12 0.204 -0.003 -0.14 -0.1846 -0.9963 1569566 Maybridge4_000060 CC(c1ccccc1)n2c(S)nnc2CCc3ccc(O)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C17 compound treatment 0.19 -0.0187 -0.47 0.196 -0.011 -0.52 -0.7023 -0.9989 1204274 Maybridge4_000061 Fc1cccc(Cl)c1CN2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C18 compound treatment 0.173 -0.0357 -0.9 0.173 -0.034 -1.61 -1.7751 -0.9628 1455358 Maybridge4_000062 O=C(Nc1nccc2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C19 compound treatment 0.193 -0.0157 -0.4 0.212 0.005 0.24 -0.1139 -0.2463 3179563 Maybridge4_000063 COc1cccc(CC(=O)NC2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C20 compound treatment 0.2 -0.00872 -0.22 0.2 -0.007 -0.33 -0.3899 -0.9805 3062750 Maybridge4_000064 CC(C)(C)NC(=S)Nc1ccccc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C21 compound treatment 0.2 -0.00872 -0.22 0.202 -0.005 -0.24 -0.323 -0.9994 1137780 Maybridge4_000065 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c2ccc(Oc3cccnc3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C22 compound treatment 0.194 -0.0147 -0.37 0.195 -0.012 -0.57 -0.6643 -0.9791 3179564 Maybridge4_000066 FC(F)(F)c1cc(NCC(=O)c2cc3cc(Cl)ccc3o2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C23 mock treatment 0.188 -0.0207 -0.52 0.189 -0.018 -0.85 -0.9721 -0.9728 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 C24 mock treatment 0.21 0.00128 0.03 0.207 0.0 0.0 0.0229 0.7071 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D01 compound treatment 0.225 0.0163 0.41 0.244 0.037 1.75 1.5279 0.8503 3179565 Maybridge4_000067 Cc1nn(nc1C(=O)Oc2c(Cl)cccc2Cl)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D02 compound treatment 0.175 -0.0337 -0.85 0.174 -0.033 -1.56 -1.7059 -0.9596 3062751 Maybridge4_000068 COc1cc(cc(Br)c1OC(=O)NC(=O)c2c(F)cccc2F)C3SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D03 compound treatment 0.195 -0.0137 -0.35 0.203 -0.004 -0.19 -0.379 -0.9593 1545199 Maybridge4_000069 CCOC(=O)c1cnc2cc(Cl)c(F)cc2c1N3CC(C)OC(C)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D04 compound treatment 0.216 0.00728 0.18 0.239 0.032 1.51 1.1998 0.7873 1652603 Maybridge4_000070 CC(C)(C)c1ccc(cc1)c2nnc(o2)c3ccccc3NC(=O)CCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D05 compound treatment 0.195 -0.0137 -0.35 0.199 -0.008 -0.38 -0.5127 -0.9991 1338281 Maybridge4_000071 Clc1ccccc1C(=O)NC(=O)NC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D06 compound treatment 0.198 -0.0107 -0.27 0.193 -0.014 -0.66 -0.6596 -0.9223 1457562 Maybridge4_000072 OC(=O)C(CCC(=O)Nc1ccc2OCOCc2c1)N3C(=O)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D07 compound treatment 0.209 2.81E-4 0.01 0.199 -0.008 -0.38 -0.2624 -0.6937 3062752 Maybridge4_000073 CC1CN(CC(C)O1)C2=NCCN2S(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D08 compound treatment 0.223 0.0143 0.36 0.225 0.018 0.85 0.857 0.9271 3179566 Maybridge4_000074 Cc1nn(nc1C(=O)c2c(O)n(nc2C(C)(C)C)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D09 compound treatment 0.196 -0.0127 -0.32 0.191 -0.016 -0.76 -0.7622 -0.9274 3062753 Maybridge4_000075 Cc1cc(Br)c(c(Br)c1Cl)n2cccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D10 compound treatment 0.209 2.81E-4 0.01 0.203 -0.004 -0.19 -0.1287 -0.68 3179567 Maybridge4_000076 Fc1ccc(Oc2ncccc2NC(=O)/C=C/c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D11 compound treatment 0.208 -7.19E-4 -0.02 0.202 -0.005 -0.24 -0.18 -0.7592 3062754 Maybridge4_000077 CC(C)(C)c1cs/c(=N/c2ccccn2)/n1c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D12 compound treatment 0.195 -0.0137 -0.35 0.202 -0.005 -0.24 -0.4124 -0.9825 1415138 Maybridge4_000078 CN1C(C(=O)N(C1=O)c2nnc(s2)C(C)(C)C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D13 compound treatment 0.21 0.00128 0.03 0.18 -0.027 -1.28 -0.8796 -0.6889 3063175 Maybridge4_000079 CC(C)(C)c1csc(Cc2ccccc2Cl)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D14 compound treatment 0.197 -0.0117 -0.3 0.214 0.007 0.33 0.0245 0.0551 3179568 Maybridge4_000080 Fc1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(Cl)c(Cl)c3)s2)c(F)c1F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D15 compound treatment 0.196 -0.0127 -0.32 0.204 -0.003 -0.14 -0.3277 -0.9323 1691601 Maybridge4_000081 CS(=O)(=O)Nc1ccc2oc3ncccc3c(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D16 compound treatment 0.229 0.0203 0.51 0.261 0.054 2.55 2.1677 0.8325 1489888 Maybridge4_000082 CC(C)(C)c1cc(cc(c1)C(=O)NCc2cccs2)C(=O)NCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D17 compound treatment 0.188 -0.0207 -0.52 0.194 -0.013 -0.61 -0.805 -0.9968 3063176 Maybridge4_000083 Clc1ccc(cc1Cl)C(=O)c2nn3c(nc(=O)c4ccccc43)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D18 compound treatment 0.06 -0.149 -3.76 0.073 -0.134 -6.33 -7.138 -0.969 3179569 Maybridge4_000084 CN(C)/C=C/1\N=C(OC1=O)c2cccnc2Oc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D19 compound treatment 0.203 -0.00572 -0.14 0.206 -0.001 -0.05 -0.1357 -0.8918 1342823 Maybridge4_000085 Fc1ccc(c(F)c1)S(=O)(=O)Nc2ccccc2C(=O)NCC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D20 compound treatment 0.209 2.81E-4 0.01 0.201 -0.006 -0.28 -0.1955 -0.6892 3063177 Maybridge4_000086 CC(C)(C(=O)Nc1cccc(Cl)c1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D21 compound treatment 0.195 -0.0137 -0.35 0.203 -0.004 -0.19 -0.379 -0.9593 3063178 Maybridge4_000087 CC1=NN(C(=O)CC1)c2cc(Cl)cc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D22 compound treatment 0.219 0.0103 0.26 0.219 0.012 0.57 0.5849 0.9374 1609394 Maybridge4_000088 CCOC(=O)c1c(C)c(C#N)c(N(C(=O)C)C(=O)C)n1c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D23 mock treatment 0.194 -0.0147 -0.37 0.198 -0.009 -0.43 -0.564 -0.9978 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 D24 mock treatment 0.208 -7.19E-4 -0.02 0.212 0.005 0.24 0.1543 0.6508 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E01 compound treatment 0.216 0.00728 0.18 0.213 0.006 0.28 0.3307 0.9781 1042964 Maybridge4_000089 Cc1cccc(c1)N2CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E02 compound treatment 0.213 0.00428 0.11 0.227 0.02 0.95 0.7451 0.7829 1679137 Maybridge4_000090 NNC(=O)C1CCCNC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E03 compound treatment 0.206 -0.00272 -0.07 0.2 -0.007 -0.33 -0.2826 -0.8361 1296373 Maybridge4_000091 CC(C)(C)OC(=O)N1CCCN(CC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E04 compound treatment 0.216 0.00728 0.18 0.209 0.002 0.09 0.197 0.952 1584716 Maybridge4_000092 COc1cc(cc(OC)c1OC)C(=O)NC(=S)NC(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E05 compound treatment 0.204 -0.00472 -0.12 0.202 -0.005 -0.24 -0.2515 -0.9499 3063179 Maybridge4_000093 CSc1nnc(o1)c2ccc(nc2C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E06 compound treatment 0.267 0.0583 1.47 0.258 0.051 2.41 2.7467 0.9721 3179570 Maybridge4_000094 Cc1onc(c1C(=O)NC(=S)Nc2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E07 compound treatment 0.212 0.00328 0.08 0.195 -0.012 -0.57 -0.3425 -0.5973 1200576 Maybridge4_000095 CCOC(=O)c1cc(C(=O)OC)c(C)nc1SCC(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E08 compound treatment 0.261 0.0523 1.32 0.229 0.022 1.04 1.6701 0.993 1402318 Maybridge4_000096 CCOC(=O)C1=C(C)NC(=O)C1CC(=O)Nc2ccc(cc2)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E09 compound treatment 0.22 0.0113 0.29 0.21 0.003 0.14 0.302 0.948 1736057 Maybridge4_000097 CCOC(=O)c1cc(C#N)c(C)nc1N2CCN(CC2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E10 compound treatment 0.213 0.00428 0.11 0.212 0.005 0.24 0.2437 0.9373 1619754 Maybridge4_000098 CC(=O)Nc1ccc(C)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E11 compound treatment 0.195 -0.0137 -0.35 0.207 0.0 0.0 -0.2453 -0.7071 1175297 Maybridge4_000099 O=C1CC2(CCCC2)C(=O)N1CCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E12 compound treatment 0.202 -0.00672 -0.17 0.199 -0.008 -0.38 -0.3875 -0.9348 3179665 Maybridge4_000100 COc1cc(NC(=O)C(C2CCCC2)c3ccccc3)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E13 compound treatment 0.215 0.00628 0.16 0.21 0.003 0.14 0.2126 0.9984 1528875 Maybridge4_000101 COc1ccccc1C2CCN(CC2)S(=O)(=O)c3ccc(s3)c4csc(C)n4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E14 compound treatment 0.194 -0.0147 -0.37 0.2 -0.007 -0.33 -0.4971 -0.9983 1511104 Maybridge4_000102 CN(C)c1ccc(cc1)C2N(Cc3ccccc3)CCC4CCCCN24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E15 compound treatment 0.228 0.0193 0.49 0.218 0.011 0.52 0.7124 0.9995 3063180 Maybridge4_000103 FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E16 compound treatment 0.203 -0.00572 -0.14 0.209 0.002 0.09 -0.0354 -0.2048 3179666 Maybridge4_000104 C/C(=N\C(=O)NN)/c1cnn(c1C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E17 compound treatment 0.202 -0.00672 -0.17 0.218 0.011 0.52 0.2476 0.4526 3179667 Maybridge4_000105 C(CNc1ncnc2scc(c3ccccc3)c12)Cn4ccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E18 compound treatment 0.244 0.0353 0.89 0.272 0.065 3.07 2.8035 0.8762 1369305 Maybridge4_000106 CCN1CCCC1CN2CNC(=S)NC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E19 compound treatment 0.192 -0.0167 -0.42 0.208 0.001 0.05 -0.2655 -0.6241 3179668 Maybridge4_000107 FC(F)(F)c1ccnc(n1)N2CCN(CCCN3C(=O)c4ccccc4C3=O)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E20 compound treatment 0.196 -0.0127 -0.32 0.213 0.006 0.28 -0.0268 -0.0625 3063181 Maybridge4_000108 CSc1cccc(NC(=S)NC(C)(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E21 compound treatment 0.209 2.81E-4 0.01 0.212 0.005 0.24 0.1722 0.728 1338166 Maybridge4_000109 Cc1cnc(N2CCN(CC2)NC(=S)Nc3cccnc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E22 compound treatment 0.201 -0.00772 -0.2 0.203 -0.004 -0.19 -0.2717 -0.9999 1138152 Maybridge4_000110 COc1ccc(NC(=S)NC(C)(C)C)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E23 mock treatment 0.2 -0.00872 -0.22 0.197 -0.01 -0.47 -0.4901 -0.9397 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 E24 mock treatment 0.208 -7.19E-4 -0.02 0.22 0.013 0.61 0.4217 0.6859 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F01 compound treatment 0.203 -0.00572 -0.14 0.222 0.015 0.71 0.3992 0.5516 1442676 Maybridge4_000111 Fc1cccc(Cl)c1C(=O)NC(=O)N2CCSC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F02 compound treatment 0.199 -0.00972 -0.25 0.2 -0.007 -0.33 -0.4077 -0.9893 3179669 Maybridge4_000112 CN(C)/C(=N/c1nnc(Sc2nc3cc(Cl)ccc3s2)s1)/C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F03 compound treatment 0.223 0.0143 0.36 0.235 0.028 1.32 1.1913 0.8683 3179670 Maybridge4_000113 Fc1ccc(NC(=O)NCSCc2cccc(c2)C(F)(F)F)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F04 compound treatment 0.206 -0.00272 -0.07 0.22 0.013 0.61 0.3859 0.6241 1189445 Maybridge4_000114 COc1cccc(c1)c2nnc(o2)c3ccccc3NS(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F05 compound treatment 0.207 -0.00172 -0.04 0.195 -0.012 -0.57 -0.4319 -0.759 3179671 Maybridge4_000115 FC(F)(F)c1cccc(c1)C(=O)NC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F06 compound treatment 0.222 0.0133 0.34 0.215 0.008 0.38 0.5049 0.9982 1529642 Maybridge4_000116 Cc1cc2ncc(nc2cc1C)c3ccn(c3)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F07 compound treatment 0.212 0.00328 0.08 0.196 -0.011 -0.52 -0.309 -0.5869 1440337 Maybridge4_000117 Clc1cccc(Cl)c1C(=O)NC2CCS(=O)(=O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F08 compound treatment 0.224 0.0153 0.39 0.204 -0.003 -0.14 0.1729 0.4201 1688196 Maybridge4_000118 COc1ccc(Cl)c(OC)c1C(=O)NC(=O)Nc2c(C)cccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F09 compound treatment 0.203 -0.00572 -0.14 0.245 0.038 1.8 1.168 0.6481 3063182 Maybridge4_000119 COC(=O)/C=C/1\S/C(=N\c2ccc(C)c(C)c2)/N(C1=O)c3ccc(C)c(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F10 compound treatment 0.205 -0.00372 -0.09 0.198 -0.009 -0.43 -0.3673 -0.843 3179672 Maybridge4_000120 NNC(=O)CS(=O)(=O)c1ccc(cn1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F11 compound treatment 0.153 -0.0557 -1.41 0.158 -0.049 -2.32 -2.6341 -0.9716 3179673 Maybridge4_000121 Cc1ncc(CSc2nc3cc(ccc3[nH]2)C(F)(F)F)c(CO)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F12 compound treatment 0.208 -7.19E-4 -0.02 0.211 0.004 0.19 0.1209 0.6362 1621608 Maybridge4_000122 Cc1cc(cc(C)c1O)c2nn(C)c(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F13 compound treatment 0.204 -0.00472 -0.12 0.19 -0.017 -0.8 -0.6526 -0.8033 1331054 Maybridge4_000123 CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)c2c(F)cccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F14 compound treatment 0.196 -0.0127 -0.32 0.202 -0.005 -0.24 -0.3945 -0.9885 3063183 Maybridge4_000124 FC(F)(F)c1nnc(NC(=O)Nc2ccccc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F15 compound treatment 0.221 0.0123 0.31 0.224 0.017 0.8 0.7878 0.9144 3179674 Maybridge4_000125 COc1cc2c(=O)oc(nc2c(OC)c1OC)c3c(C)onc3c4c(F)cccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F16 compound treatment 0.227 0.0183 0.46 0.234 0.027 1.28 1.2294 0.9056 3063184 Maybridge4_000126 Brc1ccc(s1)c2cnc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F17 compound treatment 0.195 -0.0137 -0.35 0.226 0.019 0.9 0.3899 0.4049 1216365 Maybridge4_000127 Clc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(n2)N4CCSCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F18 compound treatment 0.196 -0.0127 -0.32 0.216 0.009 0.43 0.0735 0.1378 1464435 Maybridge4_000128 CC(C)(C)c1ccc(Oc2ncccc2C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F19 compound treatment 0.206 -0.00272 -0.07 0.204 -0.003 -0.14 -0.1489 -0.9447 1281583 Maybridge4_000129 Cc1nn(nc1C(=O)NC(=O)N2CCSCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F20 compound treatment 0.207 -0.00172 -0.04 0.208 0.001 0.05 0.0027 0.042 3063185 Maybridge4_000130 CC(C)(C(=O)Oc1ccccc1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F21 compound treatment 0.215 0.00628 0.16 0.217 0.01 0.47 0.4466 0.8955 3179675 Maybridge4_000131 CC(C)(C)SCCNc1nc(Sc2ccc(Cl)cc2)nc(n1)N3CCSCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F22 compound treatment 0.207 -0.00172 -0.04 0.207 0.0 0.0 -0.0307 -0.7071 3063186 Maybridge4_000132 CSc1nn(C)c2cnn(C)c(=O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F23 mock treatment 0.206 -0.00272 -0.07 0.195 -0.012 -0.57 -0.4497 -0.787 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 F24 mock treatment 0.206 -0.00272 -0.07 0.22 0.013 0.61 0.3859 0.6241 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G01 compound treatment 0.213 0.00428 0.11 0.207 0.0 0.0 0.0765 0.7071 3063187 Maybridge4_000133 Cc1ccccc1N2CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G02 compound treatment 0.227 0.0183 0.46 0.238 0.031 1.47 1.3631 0.8871 3179676 Maybridge4_000134 c1ccc(nc1)c2nnc([nH]2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G03 compound treatment 0.133 -0.0757 -1.91 0.149 -0.058 -2.74 -3.2925 -0.9846 1229940 Maybridge4_000135 OC(CNCc1ccc(Cl)cc1Cl)Cn2c(cc3ccccc23)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G04 compound treatment 0.215 0.00628 0.16 0.202 -0.005 -0.24 -0.0548 -0.1926 3063224 Maybridge4_000136 NC(=O)NC(=S)NC(=O)c1ccccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G05 compound treatment 0.209 2.81E-4 0.01 0.216 0.009 0.43 0.3059 0.7188 3063225 Maybridge4_000137 FC(F)(F)c1cccc(NC(=S)NCCNc2nccc(n2)C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G06 compound treatment 0.217 0.00828 0.21 0.221 0.014 0.66 0.616 0.8875 1407734 Maybridge4_000138 Cc1cccc(C)c1NC(=S)N2CCCc3cccc(C)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G07 compound treatment 0.196 -0.0127 -0.32 0.195 -0.012 -0.57 -0.6285 -0.9638 3063226 Maybridge4_000139 Cc1nc(ccc1C(=O)O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G08 compound treatment 0.244 0.0353 0.89 0.23 0.023 1.09 1.3996 0.9952 3063227 Maybridge4_000140 CC(C)N(Cc1ccc(cc1)N(C)C)S(=O)(=O)c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G09 compound treatment 0.206 -0.00272 -0.07 0.208 0.001 0.05 -0.0152 -0.1819 1525364 Maybridge4_000141 COc1ccccc1NC(=O)N2CCCN(Cc3ccc(F)cc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G10 compound treatment 0.216 0.00728 0.18 0.209 0.002 0.09 0.197 0.952 3179677 Maybridge4_000142 Cc1cccc2c(=O)n(CCNCc3ccccc3)c(C)nc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G11 compound treatment 0.204 -0.00472 -0.12 0.207 0.0 0.0 -0.0844 -0.7071 1397176 Maybridge4_000143 Cc1cc(c(C)cc1Cl)S(=O)(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G12 compound treatment 0.209 2.81E-4 0.01 0.211 0.004 0.19 0.1387 0.7332 1223333 Maybridge4_000144 COc1cc2CCN=C(c3c(C)onc3c4ccccc4)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G13 compound treatment 0.195 -0.0137 -0.35 0.197 -0.01 -0.47 -0.5795 -0.9884 3179678 Maybridge4_000145 Clc1ccc(cc1)S(=O)(=O)NCCNc2ncnc3scc(c4ccccc4)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G14 compound treatment 0.232 0.0233 0.59 0.243 0.036 1.7 1.6196 0.8994 3063228 Maybridge4_000146 FC(F)(F)c1cc(NC(=O)CSC(=O)c2ccco2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G15 compound treatment 0.201 -0.00772 -0.2 0.201 -0.006 -0.28 -0.3386 -0.9833 1479980 Maybridge4_000147 COc1cccc(OC)c1C(=O)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G16 compound treatment 0.231 0.0223 0.56 0.231 0.024 1.13 1.2006 0.9478 3063229 Maybridge4_000148 FC(F)(F)c1cccc(c1)N2CCNC2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G17 compound treatment 0.225 0.0163 0.41 0.235 0.028 1.32 1.227 0.8852 1615569 Maybridge4_000149 Ic1ccc(cc1)N2C(=O)CC3(CCCC3)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G18 compound treatment 0.196 -0.0127 -0.32 0.195 -0.012 -0.57 -0.6285 -0.9638 3063230 Maybridge4_000150 FC(F)(F)c1cc(Br)ccc1/N=C/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G19 compound treatment 0.211 0.00228 0.06 0.194 -0.013 -0.61 -0.3938 -0.6379 3179679 Maybridge4_000151 Fc1cccc(Cl)c1CN2CCN(CCCNC(=O)c3cccc(c3)C(F)(F)F)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G20 compound treatment 0.218 0.00928 0.23 0.263 0.056 2.65 2.0379 0.7668 3063231 Maybridge4_000152 Cc1ccc(NC(=S)NC(C)(C)C)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G21 compound treatment 0.281 0.0723 1.83 0.301 0.094 4.44 4.4344 0.9229 3179680 Maybridge4_000153 CSc1cccc(NC(=O)/C=C/c2ccc(cc2)C(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G22 compound treatment 0.234 0.0253 0.64 0.219 0.012 0.57 0.8531 0.9982 3063232 Maybridge4_000154 S=C1NCN(Cc2cccs2)CN1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G23 mock treatment 0.194 -0.0147 -0.37 0.196 -0.011 -0.52 -0.6308 -0.9865 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 G24 mock treatment 0.207 -0.00172 -0.04 0.207 0.0 0.0 -0.0307 -0.7071 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H01 compound treatment 0.217 0.00828 0.21 0.229 0.022 1.04 0.8834 0.8328 3179681 Maybridge4_000155 Cc1ccc(SCc2ccccc2c3nc4ccccc4[nH]3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H02 compound treatment 0.199 -0.00972 -0.25 0.202 -0.005 -0.24 -0.3409 -0.9998 3063233 Maybridge4_000156 CN(C)/C=N/c1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H03 compound treatment 0.208 -7.19E-4 -0.02 0.208 0.001 0.05 0.0206 0.4063 3179769 Maybridge4_000157 CCC(C)n1c(=O)[nH][nH]c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H04 compound treatment 0.203 -0.00572 -0.14 0.205 -0.002 -0.09 -0.1691 -0.9788 1039773 Maybridge4_000158 Cc1ccc(=O)n(Cc2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H05 compound treatment 0.206 -0.00272 -0.07 0.206 -0.001 -0.05 -0.082 -0.9833 3179770 Maybridge4_000159 Fc1cccc(CSC2=NCN(CN2)C3CC3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H06 compound treatment 0.2 -0.00872 -0.22 0.197 -0.01 -0.47 -0.4901 -0.9397 3063234 Maybridge4_000160 FC(F)(F)c1cc(COc2ccc(CC#N)cc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H07 compound treatment 0.199 -0.00972 -0.25 0.202 -0.005 -0.24 -0.3409 -0.9998 1661120 Maybridge4_000161 COc1ccc(OC)c(c1)S(=O)(=O)NC2CCS(=O)(=O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H08 compound treatment 0.213 0.00428 0.11 0.209 0.002 0.09 0.1434 0.9977 3063235 Maybridge4_000162 CN(C)/C=N/c1ccc(Oc2cncc(Cl)c2)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H09 compound treatment 0.227 0.0183 0.46 0.209 0.002 0.09 0.3937 0.8345 3179771 Maybridge4_000163 Fc1ccc2sc(NC(=O)NC(=O)c3c(Cl)cccc3Cl)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H10 compound treatment 0.194 -0.0147 -0.37 0.203 -0.004 -0.19 -0.3968 -0.9507 3063236 Maybridge4_000164 CC(=C)C(=O)Nc1ccc(Oc2ccccc2F)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H11 compound treatment 0.197 -0.0117 -0.3 0.198 -0.009 -0.43 -0.5103 -0.9844 3179772 Maybridge4_000165 Cc1cc(ccc1Cl)C2(O)CSc3nc4cc(ccc4n32)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H12 compound treatment 0.207 -0.00172 -0.04 0.218 0.011 0.52 0.337 0.6458 1316383 Maybridge4_000166 Cc1ccc(cc1)C(=O)Oc2c(C)cc(cc2C)c3nn(C)c(=O)c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H13 compound treatment 0.207 -0.00172 -0.04 0.189 -0.018 -0.85 -0.6324 -0.7423 1008407 Maybridge4_000167 Clc1ccc(OCOc2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H14 compound treatment 0.193 -0.0157 -0.4 0.205 -0.002 -0.09 -0.3479 -0.8516 3179773 Maybridge4_000168 CN(C)/C=C(\Sc1nnc(N)s1)/C(=O)Nc2ccc(F)c(F)c2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H15 compound treatment 0.197 -0.0117 -0.3 0.2 -0.007 -0.33 -0.4435 -0.9985 3063237 Maybridge4_000169 O=c1ncn(Cc2cccs2)cc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H16 compound treatment 0.19 -0.0187 -0.47 0.205 -0.002 -0.09 -0.4015 -0.8319 1639465 Maybridge4_000170 COC(=O)CNC(=O)c1cccnc1Sc2cc(OC)ccc2OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H17 compound treatment 0.27 0.0613 1.55 0.26 0.053 2.51 2.8672 0.9733 3063238 Maybridge4_000171 CCOC(=O)c1cc(CC)sc1NC(=S)Nc2ccccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H18 compound treatment 0.194 -0.0147 -0.37 0.199 -0.008 -0.38 -0.5306 -1.0 1639248 Maybridge4_000172 CN(N1CC(C)(C)C1=O)c2cnn(c3ccc(C)cc3)c(=O)c2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H19 compound treatment 0.203 -0.00572 -0.14 0.196 -0.011 -0.52 -0.4699 -0.8707 1494290 Maybridge4_000173 CC1CN(CC(C)O1)C(=O)NC(=O)c2nn(nc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H20 compound treatment 0.211 0.00228 0.06 0.223 0.016 0.76 0.5756 0.7588 3179774 Maybridge4_000174 Cc1ccc(/C=C/c2onc3c(=O)[nH]nc(C)c23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H21 compound treatment 0.201 -0.00772 -0.2 0.197 -0.01 -0.47 -0.4723 -0.9234 3179775 Maybridge4_000175 Cc1cc(=O)oc2[nH]nc(CSc3ccc(Cl)cc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H22 compound treatment 0.228 0.0193 0.49 0.217 0.01 0.47 0.679 0.9999 1137912 Maybridge4_000176 CCOC(=O)c1c(C)c(C#N)c(NC(=O)c2ccc(Cl)cc2Cl)n1c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H23 mock treatment 0.198 -0.0107 -0.27 0.2 -0.007 -0.33 -0.4256 -0.9951 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 H24 mock treatment 0.209 2.81E-4 0.01 0.202 -0.005 -0.24 -0.1621 -0.6855 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I01 compound treatment 0.212 0.00328 0.08 0.233 0.026 1.23 0.9278 0.7531 3179776 Maybridge4_000177 OC(=O)C1CCc2ccccc2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I02 compound treatment 0.214 0.00528 0.13 0.214 0.007 0.33 0.3284 0.9203 1265650 Maybridge4_000178 OC(=O)c1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I03 compound treatment 0.208 -7.19E-4 -0.02 0.204 -0.003 -0.14 -0.1131 -0.7912 3063239 Maybridge4_000179 COc1ccc(CC/N=C/c2ccc(Oc3nccc(n3)C(F)(F)F)cc2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I04 compound treatment 0.202 -0.00672 -0.17 0.199 -0.008 -0.38 -0.3875 -0.9348 3179777 Maybridge4_000180 Cc1ccc(Nc2nc3ccccc3s2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I05 compound treatment 0.214 0.00528 0.13 0.22 0.013 0.61 0.529 0.8411 3179778 Maybridge4_000181 FC(F)(F)c1ccnc(NCCNC(=S)NCc2ccco2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I06 compound treatment 0.2 -0.00872 -0.22 0.211 0.004 0.19 -0.0222 -0.0763 3063240 Maybridge4_000182 Cc1ccc2N(CCCc2c1)C(=S)Nc3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I07 compound treatment 0.209 2.81E-4 0.01 0.218 0.011 0.52 0.3727 0.7167 3179779 Maybridge4_000183 Cc1ccc(cc1)S(=O)(=O)NCCNc2nccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I08 compound treatment 0.224 0.0153 0.39 0.201 -0.006 -0.28 0.0726 0.1515 3063241 Maybridge4_000184 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc3[nH]nnc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I09 compound treatment 0.214 0.00528 0.13 0.204 -0.003 -0.14 -0.0059 -0.0301 3179780 Maybridge4_000185 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)Nc3nccc(n3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I10 compound treatment 0.209 2.81E-4 0.01 0.207 0.0 0.0 0.005 0.7071 3063242 Maybridge4_000186 Clc1ccc2scc(/C(=C/c3cccs3)/C#N)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I11 compound treatment 0.234 0.0253 0.64 0.237 0.03 1.42 1.4548 0.9352 3179781 Maybridge4_000187 CCOC(=O)c1c(sc(C)c1c2ccccc2)N3C(=O)C=CC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I12 compound treatment 0.211 0.00228 0.06 0.224 0.017 0.8 0.609 0.7559 3063243 Maybridge4_000188 FC(F)(F)c1cc(NC=C2C(=O)NC(=S)NC2=O)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I13 compound treatment 0.202 -0.00672 -0.17 0.205 -0.002 -0.09 -0.187 -0.9617 3179782 Maybridge4_000189 Cc1nc(ccc1c2nnc(SCCCN3C(=O)c4ccccc4C3=O)o2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I14 compound treatment 0.199 -0.00972 -0.25 0.209 0.002 0.09 -0.1069 -0.406 3179783 Maybridge4_000190 Cc1nc2ccc(Br)cc2c(=O)n1c3cc(ccc3N4CCOCC4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I15 compound treatment 0.18 -0.0287 -0.73 0.196 -0.011 -0.52 -0.8811 -0.9866 1704168 Maybridge4_000191 CC1(C)C2CCC1(CS(=O)(=O)N3CCCN(CC3)c4nc5ccc(Cl)cc5s4)C(=O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I16 compound treatment 0.193 -0.0157 -0.4 0.206 -0.001 -0.05 -0.3144 -0.7857 3179784 Maybridge4_000192 COc1ccccc1NC(=O)CSc2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I17 compound treatment 0.221 0.0123 0.31 0.221 0.014 0.66 0.6875 0.9405 1335897 Maybridge4_000193 Clc1cc(ccc1N2C(=O)CC3(CCCC3)C2=O)S(=O)(=O)N4CCc5ccccc5C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I18 compound treatment 0.245 0.0363 0.92 0.226 0.019 0.9 1.2837 0.9999 3063244 Maybridge4_000194 Cc1cccc(C)c1NC(=O)CSC(=O)c2sc3ccccc3c2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I19 compound treatment 0.19 -0.0187 -0.47 0.197 -0.01 -0.47 -0.6689 -1.0 3179785 Maybridge4_000195 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NCCCN3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I20 compound treatment 0.209 2.81E-4 0.01 0.211 0.004 0.19 0.1387 0.7332 3063245 Maybridge4_000196 Cc1ccc2ncc(nc2c1)c3ccc(Cl)c(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I21 compound treatment 0.208 -7.19E-4 -0.02 0.187 -0.02 -0.95 -0.6814 -0.7206 3063246 Maybridge4_000197 CN(C)/N=C(\C)/c1cc(Cl)cc(Cl)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I22 compound treatment 0.2 -0.00872 -0.22 0.2 -0.007 -0.33 -0.3899 -0.9805 3179786 Maybridge4_000198 Cc1nc2c(Br)cc(Br)cc2c(=O)n1Cc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I23 mock treatment 0.201 -0.00772 -0.2 0.197 -0.01 -0.47 -0.4723 -0.9234 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 I24 mock treatment 0.211 0.00228 0.06 0.201 -0.006 -0.28 -0.1598 -0.552 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J01 compound treatment 0.212 0.00328 0.08 0.22 0.013 0.61 0.4932 0.7953 3063247 Maybridge4_000199 CSC1=NCCCN1C(=O)c2c(C)onc2c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J02 compound treatment 0.112 -0.0967 -2.45 0.121 -0.086 -4.07 -4.6038 -0.9704 3179787 Maybridge4_000200 FC(F)(F)C1=NN(C(=O)C1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J03 compound treatment 0.198 -0.0107 -0.27 0.213 0.006 0.28 0.0089 0.0228 3063248 Maybridge4_000201 Cc1cc(ccc1Cl)C2=Nc3ccccc3SC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J04 compound treatment 0.201 -0.00772 -0.2 0.2 -0.007 -0.33 -0.372 -0.9683 3179788 Maybridge4_000202 Cc1ccc(=O)n(n1)S(=O)(=O)c2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J05 compound treatment 0.199 -0.00972 -0.25 0.199 -0.008 -0.38 -0.4412 -0.9782 3063249 Maybridge4_000203 CC(C)(C)NC(=S)NC1CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J06 compound treatment 0.191 -0.0177 -0.45 0.214 0.007 0.33 -0.0828 -0.1486 1412882 Maybridge4_000204 CN(NS(=O)(=O)c1ccc(Cl)cc1)c2cnn(C)c(=O)c2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J07 compound treatment 0.208 -7.19E-4 -0.02 0.201 -0.006 -0.28 -0.2134 -0.7509 3179789 Maybridge4_000205 CC1CN(CC(C)O1)C2=NCCN2S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J08 compound treatment 0.18 -0.0287 -0.73 0.177 -0.03 -1.42 -1.5162 -0.9517 3063250 Maybridge4_000206 COC(=O)c1cc(OC(=O)c2nn(nc2C)c3ccccc3)n(n1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J09 compound treatment 0.189 -0.0197 -0.5 0.187 -0.02 -0.95 -1.0211 -0.9553 3179790 Maybridge4_000207 FC(F)(F)c1ccc(OC(=O)NC(=O)c2c(Cl)cccc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J10 compound treatment 0.209 2.81E-4 0.01 0.207 0.0 0.0 0.005 0.7071 1174991 Maybridge4_000208 Clc1ccc(NC(=O)N2CCC(CC2)C(c3ccccc3)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J11 compound treatment 0.229 0.0203 0.51 0.23 0.023 1.09 1.1314 0.9412 1235401 Maybridge4_000209 Cc1cc(Oc2ccnc3cc(Cl)ccc23)ccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J12 compound treatment 0.191 -0.0177 -0.45 0.207 0.0 0.0 -0.3168 -0.7071 1558885 Maybridge4_000210 Cc1cc(cc(C)c1OC(=O)Nc2ccc(Cl)cc2)c3nn(C)c(=O)c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J13 compound treatment 0.18 -0.0287 -0.73 0.188 -0.019 -0.9 -1.1485 -0.9944 1586134 Maybridge4_000211 Clc1cccc(Cl)c1C(=O)NC(=O)N(Cc2ccccc2)C3CC4CCC3C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J14 compound treatment 0.202 -0.00672 -0.17 0.206 -0.001 -0.05 -0.1535 -0.8708 3178204 Maybridge4_000212 CN(C)/C=C(\C(=O)Nc1ccc(F)c(F)c1F)/S(=O)(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J15 compound treatment 0.194 -0.0147 -0.37 0.195 -0.012 -0.57 -0.6643 -0.9791 1175614 Maybridge4_000213 O=c1ncn(Cc2ccccn2)cc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J16 compound treatment 0.19 -0.0187 -0.47 0.204 -0.003 -0.14 -0.4349 -0.8803 1210252 Maybridge4_000214 Cc1ccc(cc1)C(=O)COc2cc(C)nc3nncn23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J17 compound treatment 0.204 -0.00472 -0.12 0.193 -0.014 -0.66 -0.5523 -0.8213 1235603 Maybridge4_000215 Fc1ccc(NC(=O)Cc2nn[nH]n2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J18 compound treatment 0.205 -0.00372 -0.09 0.199 -0.008 -0.38 -0.3339 -0.8568 1578276 Maybridge4_000216 CN(c1cnn(c2ccc(C)cc2)c(=O)c1Cl)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J19 compound treatment 0.198 -0.0107 -0.27 0.196 -0.011 -0.52 -0.5593 -0.9539 1321013 Maybridge4_000217 COC(=O)c1sccc1OC(=O)c2nn(nc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J20 compound treatment 0.208 -7.19E-4 -0.02 0.202 -0.005 -0.24 -0.18 -0.7592 3063294 Maybridge4_000218 Cc1ccc(/C=C/c2onc3c(=O)n(C)nc(C)c23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J21 compound treatment 0.215 0.00628 0.16 0.227 0.02 0.95 0.7808 0.8145 3063295 Maybridge4_000219 CCCC/1=NN(C(=O)\C1=C\c2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J22 compound treatment 0.207 -0.00172 -0.04 0.202 -0.005 -0.24 -0.1979 -0.8233 3063296 Maybridge4_000220 CN(C(=O)CSc1ccc(cn1)C(F)(F)F)c2c3CCCCc3nn2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J23 mock treatment 0.195 -0.0137 -0.35 0.195 -0.012 -0.57 -0.6464 -0.9721 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 J24 mock treatment 0.204 -0.00472 -0.12 0.215 0.008 0.38 0.1831 0.4616 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K01 compound treatment 0.215 0.00628 0.16 0.241 0.034 1.61 1.2488 0.7732 1220864 Maybridge4_000221 CC(C)(C)c1cc(CN2C(=O)c3ccccc3C2=O)cc(c1O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K02 compound treatment 0.209 2.81E-4 0.01 0.211 0.004 0.19 0.1387 0.7332 3063297 Maybridge4_000222 Cc1cc2CSC(SCc2cc1C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K03 compound treatment 0.195 -0.0137 -0.35 0.204 -0.003 -0.14 -0.3455 -0.9221 3178205 Maybridge4_000223 FC(F)(F)Oc1ccc(cc1)N2C(=O)CC3(CCCC3)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K04 compound treatment 0.206 -0.00272 -0.07 0.203 -0.004 -0.19 -0.1823 -0.9061 3063298 Maybridge4_000224 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc3oc(=O)ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K05 compound treatment 0.177 -0.0317 -0.8 0.211 0.004 0.19 -0.4333 -0.526 3178206 Maybridge4_000225 FC(F)(F)c1ccc(/C=C(\C#N)/c2cccc(c2)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K06 compound treatment 0.2 -0.00872 -0.22 0.212 0.005 0.24 0.0113 0.0349 1672405 Maybridge4_000226 Clc1cccc(NC(=S)N2CCc3ccccc3C2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K07 compound treatment 0.199 -0.00972 -0.25 0.211 0.004 0.19 -0.04 -0.1291 1231870 Maybridge4_000227 Fc1ccc(CN2CCCN(CC2)C(=O)Nc3cccc(Cl)c3Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K08 compound treatment 0.195 -0.0137 -0.35 0.207 0.0 0.0 -0.2453 -0.7071 1729950 Maybridge4_000228 CC(C)N(Cc1ccc(cc1)N(C)C)C(=O)c2sc3ccccc3c2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K09 compound treatment 0.198 -0.0107 -0.27 0.203 -0.004 -0.19 -0.3253 -0.9845 3178207 Maybridge4_000229 Cc1nc(ccc1C(=O)N2CCN(CC2)c3nc4ccc(Cl)cc4s3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K10 compound treatment 0.202 -0.00672 -0.17 0.201 -0.006 -0.28 -0.3207 -0.9699 1285643 Maybridge4_000230 Clc1ccc(cc1)N(CCc2ccccn2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K11 compound treatment 0.194 -0.0147 -0.37 0.2 -0.007 -0.33 -0.4971 -0.9983 3063299 Maybridge4_000231 Clc1ccc(Cl)c(c1)n2ccnc2SCCCN3C(=O)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K12 compound treatment 0.203 -0.00572 -0.14 0.207 0.0 0.0 -0.1022 -0.7071 1594434 Maybridge4_000232 COc1ccc(cc1)C(=O)CC2(O)C(=O)N(CN3CCOCC3)c4ccc(Br)cc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K13 compound treatment 0.196 -0.0127 -0.32 0.217 0.01 0.47 0.1069 0.187 3063300 Maybridge4_000233 Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K14 compound treatment 0.213 0.00428 0.11 0.217 0.01 0.47 0.4108 0.8471 1540061 Maybridge4_000234 CN1C(NC(=O)c2ccccc12)C3CCC=CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K15 compound treatment 0.232 0.0233 0.59 0.227 0.02 0.95 1.0848 0.974 3178208 Maybridge4_000235 CC(C)Nc1ncnc2scc(c3ccccc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K16 compound treatment 0.201 -0.00772 -0.2 0.214 0.007 0.33 0.096 0.2499 3063301 Maybridge4_000236 S=C(NCCCN1CCOCC1)N2CC3CCC(CC3)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K17 compound treatment 0.186 -0.0227 -0.57 0.191 -0.016 -0.76 -0.941 -0.9908 1631820 Maybridge4_000237 COc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K18 compound treatment 0.212 0.00328 0.08 0.218 0.011 0.52 0.4264 0.8097 3063302 Maybridge4_000238 Cc1cc(Oc2ccc(cc2n3cccc3)C(F)(F)F)cc(C)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K19 compound treatment 0.203 -0.00572 -0.14 0.197 -0.01 -0.47 -0.4365 -0.883 3178209 Maybridge4_000239 FC(F)(F)c1cnc(N2CCC(CC2)N3C(=O)CC4(CCCC4)C3=O)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K20 compound treatment 0.235 0.0263 0.66 0.272 0.065 3.07 2.6426 0.8406 3063303 Maybridge4_000240 Clc1ccc(SC(=O)c2cccnc2Oc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K21 compound treatment 0.199 -0.00972 -0.25 0.192 -0.015 -0.71 -0.6752 -0.8997 1673449 Maybridge4_000241 O=C1CCCCCCCCCCC1CN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K22 compound treatment 0.194 -0.0147 -0.37 0.2 -0.007 -0.33 -0.4971 -0.9983 1443277 Maybridge4_000242 Nc1ccccc1C(=O)NCCc2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K23 mock treatment 0.199 -0.00972 -0.25 0.195 -0.012 -0.57 -0.5749 -0.9299 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 K24 mock treatment 0.198 -0.0107 -0.27 0.214 0.007 0.33 0.0424 0.099 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L01 compound treatment 0.198 -0.0107 -0.27 0.215 0.008 0.38 0.0758 0.1629 1275035 Maybridge4_000243 COC(=O)c1ccc(C)c(NC(=O)c2ccncc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L02 compound treatment 0.217 0.00828 0.21 0.219 0.012 0.57 0.5492 0.9082 3178210 Maybridge4_000244 CN(C)/C=N/S(=O)(=O)c1ccc(cc1)n2nc(cc2c3cccs3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L03 compound treatment 0.223 0.0143 0.36 0.23 0.023 1.09 1.0241 0.8939 1520487 Maybridge4_000245 Clc1ccc(cc1)C(=O)CNC(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L04 compound treatment 0.212 0.00328 0.08 0.211 0.004 0.19 0.1924 0.9316 3063304 Maybridge4_000246 Fc1ccc(cc1F)C2=CSC3=NCCCN23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L05 compound treatment 0.231 0.0223 0.56 0.234 0.027 1.28 1.3009 0.9324 3178211 Maybridge4_000247 CCC1(CC)N/C(=N/c2ccc(F)cc2F)/SC1=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L06 compound treatment 0.207 -0.00172 -0.04 0.202 -0.005 -0.24 -0.1979 -0.8233 3063305 Maybridge4_000248 Cn1ncc(SCc2ccccc2)c(Cl)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L07 compound treatment 0.217 0.00828 0.21 0.215 0.008 0.38 0.4155 0.9611 3178212 Maybridge4_000249 Cc1ccc(/N=C\2/NC(C)(C)C(=C)S2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L08 compound treatment 0.215 0.00628 0.16 0.206 -0.001 -0.05 0.0789 0.476 3178213 Maybridge4_000250 CC(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L09 compound treatment 0.248 0.0393 0.99 0.228 0.021 0.99 1.4042 1.0 3063306 Maybridge4_000251 CCOC(=S)SCc1ccc(cc1)C(=O)Oc2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L10 compound treatment 0.195 -0.0137 -0.35 0.199 -0.008 -0.38 -0.5127 -0.9991 3178214 Maybridge4_000252 CC1(C)CN(C(=S)Nc2cccc(Cl)c2)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L11 compound treatment 0.197 -0.0117 -0.3 0.211 0.004 0.19 -0.0758 -0.2156 3063307 Maybridge4_000253 COC(=O)/C=C/1\S/C(=N\c2ccccn2)/N(C1=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L12 compound treatment 0.203 -0.00572 -0.14 0.208 0.001 0.05 -0.0688 -0.4523 1389325 Maybridge4_000254 Cc1cc(cc(C)c1OCC(=O)NN)c2nn(C)c(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L13 compound treatment 0.198 -0.0107 -0.27 0.198 -0.009 -0.43 -0.4925 -0.9763 3063308 Maybridge4_000255 CSc1ccc(OCOc2ccc(SC)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L14 compound treatment 0.197 -0.0117 -0.3 0.207 0.0 0.0 -0.2095 -0.7071 3178215 Maybridge4_000256 CCOC(=O)c1c(F)c(F)c(c(F)c1F)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L15 compound treatment 0.168 -0.0407 -1.03 0.159 -0.048 -2.27 -2.3325 -0.9361 3178216 Maybridge4_000257 CN1C(NC(=O)c2cc(Cl)ccc12)c3ccc(C#N)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L16 compound treatment 0.198 -0.0107 -0.27 0.206 -0.001 -0.05 -0.2251 -0.8181 1354966 Maybridge4_000258 Cc1ccc(Oc2ncccc2C(=O)NCC(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L17 compound treatment 0.203 -0.00572 -0.14 0.205 -0.002 -0.09 -0.1691 -0.9788 3178217 Maybridge4_000259 NC(=O)Nc1ccc2[nH]ncc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L18 compound treatment 0.209 2.81E-4 0.01 0.197 -0.01 -0.47 -0.3292 -0.6964 3063309 Maybridge4_000260 COc1cc(C)nc2nc(nn12)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L19 compound treatment 0.226 0.0173 0.44 0.243 0.036 1.7 1.5123 0.8607 3178218 Maybridge4_000261 CSc1nncc(n1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L20 compound treatment 0.212 0.00328 0.08 0.208 0.001 0.05 0.0921 0.9644 1483914 Maybridge4_000262 Cc1ccc(cc1)c2cc(n[nH]2)c3c(C)nn(C)c(=O)c3N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L21 compound treatment 0.193 -0.0157 -0.4 0.203 -0.004 -0.19 -0.4147 -0.9423 1521640 Maybridge4_000263 Nc1ccccc1C(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L22 compound treatment 0.226 0.0173 0.44 0.228 0.021 0.99 1.0109 0.932 3178219 Maybridge4_000264 Cc1nc(cs1)c2cc(C#N)c(Sc3cccc(c3)C(F)(F)F)nc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L23 mock treatment 0.207 -0.00172 -0.04 0.206 -0.001 -0.05 -0.0642 -0.9991 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 L24 mock treatment 0.213 0.00428 0.11 0.213 0.006 0.28 0.2771 0.9127 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M01 compound treatment 0.204 -0.00472 -0.12 0.244 0.037 1.75 1.1524 0.6573 3063310 Maybridge4_000265 Oc1ccccc1/N=C/C=N/c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M02 compound treatment 0.212 0.00328 0.08 0.207 0.0 0.0 0.0587 0.7071 3178220 Maybridge4_000266 CN(CCC#N)c1ccc(cc1)C2SCc3cc(C)c(C)cc3CS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M03 compound treatment 0.212 0.00328 0.08 0.217 0.01 0.47 0.3929 0.8187 3063311 Maybridge4_000267 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCN(CC2)c3ccc(cn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M04 compound treatment 0.224 0.0153 0.39 0.227 0.02 0.95 0.9417 0.922 3178221 Maybridge4_000268 Cc1onc(c1C(=O)N2CCCc3cccc(C)c23)c4c(Cl)cccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M05 compound treatment 0.22 0.0113 0.29 0.209 0.002 0.09 0.2685 0.8937 1280324 Maybridge4_000269 Cc1c(Cl)cccc1NC(=S)N2CCCN(CC2)c3nc4ccc(Cl)cc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M06 compound treatment 0.202 -0.00672 -0.17 0.211 0.004 0.19 0.0136 0.0535 1592820 Maybridge4_000270 Cc1ccccc1NC(=S)Nc2ccccc2C(=O)Nc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M07 compound treatment 0.217 0.00828 0.21 0.206 -0.001 -0.05 0.1146 0.534 3178222 Maybridge4_000271 Cc1nc(ccc1C(=O)Oc2ccc(OC(F)(F)F)cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M08 compound treatment 0.195 -0.0137 -0.35 0.202 -0.005 -0.24 -0.4124 -0.9825 1647940 Maybridge4_000272 Cc1cc(OCc2c(C)c(C)c(C)c(C)c2C)c3cc(Cl)ccc3n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M09 compound treatment 0.213 0.00428 0.11 0.217 0.01 0.47 0.4108 0.8471 3178223 Maybridge4_000273 Cc1ccc(NC(=S)N2CCC(CC2)Nc3nccc(n3)C(F)(F)F)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M10 compound treatment 0.199 -0.00972 -0.25 0.198 -0.009 -0.43 -0.4746 -0.966 1291651 Maybridge4_000274 CC(C)c1ccc(cc1)N(CCc2ccccn2)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M11 compound treatment 0.214 0.00528 0.13 0.215 0.008 0.38 0.3618 0.9022 3178308 Maybridge4_000275 FC(F)(F)c1cccnc1NCCNc2ncnc3scc(c4ccccc4)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M12 compound treatment 0.167 -0.0417 -1.05 0.182 -0.025 -1.18 -1.5815 -0.9984 3178309 Maybridge4_000276 Fc1ccc(cc1)C2CN3C(=N2)C=Cc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M13 compound treatment 0.163 -0.0457 -1.16 0.192 -0.015 -0.71 -1.3188 -0.9725 1327290 Maybridge4_000277 COC(=O)c1cc(C#N)c(C)nc1Sc2nccn2c3cc(Cl)ccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M14 compound treatment 0.216 0.00728 0.18 0.23 0.023 1.09 0.899 0.8152 1331303 Maybridge4_000278 O=C1NC(Nc2ccccc12)C3CCC=CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M15 compound treatment 0.202 -0.00672 -0.17 0.202 -0.005 -0.24 -0.2873 -0.9869 1371250 Maybridge4_000279 CC(C)NS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M16 compound treatment 0.223 0.0143 0.36 0.238 0.031 1.47 1.2916 0.8557 1643068 Maybridge4_000280 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)N2CC3CCC(CC3)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M17 compound treatment 0.201 -0.00772 -0.2 0.202 -0.005 -0.24 -0.3051 -0.9955 1732462 Maybridge4_000281 CCOC(=O)C1CCN(CC1)S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M18 compound treatment 0.197 -0.0117 -0.3 0.21 0.003 0.14 -0.1092 -0.3325 1423781 Maybridge4_000282 Cc1cc(ccc1Cl)C(=O)c2cc3cc(Cl)ccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M19 compound treatment 0.2 -0.00872 -0.22 0.179 -0.028 -1.32 -1.0918 -0.8137 3178310 Maybridge4_000283 Fc1cccc(Cl)c1CN2CCN(CCCNc3ncnc4scc(c5ccccc5)c34)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M20 compound treatment 0.238 0.0293 0.74 0.243 0.036 1.7 1.7269 0.9305 3063131 Maybridge4_000284 NNC(=O)c1cccnc1Oc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M21 compound treatment 0.194 -0.0147 -0.37 0.197 -0.01 -0.47 -0.5974 -0.993 3063132 Maybridge4_000285 Fc1ccc(/C=C/c2cccc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M22 compound treatment 0.204 -0.00472 -0.12 0.229 0.022 1.04 0.651 0.6219 3178311 Maybridge4_000286 Cc1ccc(SCCNC(=O)c2cccnc2Oc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M23 mock treatment 0.197 -0.0117 -0.3 0.192 -0.015 -0.71 -0.7109 -0.9251 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 M24 mock treatment 0.195 -0.0137 -0.35 0.217 0.01 0.47 0.089 0.1518 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N01 compound treatment 0.22 0.0113 0.29 0.236 0.029 1.37 1.1711 0.8363 1041669 Maybridge4_000287 O=C(CSCC(=O)c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N02 compound treatment 0.204 -0.00472 -0.12 0.199 -0.008 -0.38 -0.3518 -0.8871 3178312 Maybridge4_000288 COC(=O)c1cccnc1SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N03 compound treatment 0.208 -7.19E-4 -0.02 0.202 -0.005 -0.24 -0.18 -0.7592 3063133 Maybridge4_000289 Cc1ccccc1c2ncc(o2)c3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N04 compound treatment 0.198 -0.0107 -0.27 0.194 -0.013 -0.61 -0.6262 -0.9323 3178313 Maybridge4_000290 Fc1ccc(cc1F)C2=NNC3=NCCN3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N05 compound treatment 0.197 -0.0117 -0.3 0.214 0.007 0.33 0.0245 0.0551 3178314 Maybridge4_000291 Clc1ccc(NC(=N)c2ccccc2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N06 compound treatment 0.217 0.00828 0.21 0.221 0.014 0.66 0.616 0.8875 1155893 Maybridge4_000292 CSc1nnc(SC)n1CCNC(=O)c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N07 compound treatment 0.205 -0.00372 -0.09 0.212 0.005 0.24 0.1007 0.3957 3178315 Maybridge4_000293 CCc1cccc(CC)c1/N=C\2/NC(C)(C)C(=C)S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N08 compound treatment 0.107 -0.102 -2.57 0.123 -0.084 -3.97 -4.6264 -0.9779 3178316 Maybridge4_000294 FC(F)(F)c1ccc(nc1)S(=O)(=O)CC2=NN(C(=O)C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N09 compound treatment 0.152 -0.0567 -1.43 0.163 -0.044 -2.08 -2.4848 -0.9835 1286323 Maybridge4_000295 COC(=O)c1sc2ccccc2c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N10 compound treatment 0.204 -0.00472 -0.12 0.212 0.005 0.24 0.0828 0.3126 1418804 Maybridge4_000296 Nc1ccccc1Nc2nc(=O)n(Cc3ccc(Cl)cc3)cc2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N11 compound treatment 0.208 -7.19E-4 -0.02 0.205 -0.002 -0.09 -0.0797 -0.8279 1326126 Maybridge4_000297 Cc1ccc(COn2c(nc3ccccc3c2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N12 compound treatment 0.197 -0.0117 -0.3 0.203 -0.004 -0.19 -0.3432 -0.9765 1242548 Maybridge4_000298 Cc1ccn2c(=O)c(cnc2c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N13 compound treatment 0.204 -0.00472 -0.12 0.208 0.001 0.05 -0.0509 -0.3969 3178317 Maybridge4_000299 N#Cc1ccc(OCOc2ccc(C#N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N14 compound treatment 0.205 -0.00372 -0.09 0.2 -0.007 -0.33 -0.3005 -0.8734 3063134 Maybridge4_000300 CC(C)Sc1nnc(S)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N15 compound treatment 0.167 -0.0417 -1.05 0.197 -0.01 -0.47 -1.0801 -0.9345 3178318 Maybridge4_000301 Cn1c(nc(=O)c2cc(Cl)ccc12)c3cc(Br)cs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N16 compound treatment 0.228 0.0193 0.49 0.255 0.048 2.27 1.9492 0.8399 3178319 Maybridge4_000302 Cc1ccc(/C=C/2\N=C(OC2=O)c3ccccc3N(CC=C)S(=O)(=O)c4ccc(C)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N17 compound treatment 0.211 0.00228 0.06 0.203 -0.004 -0.19 -0.0929 -0.47 3063135 Maybridge4_000303 Cc1onc(NC(=O)NC(=O)c2ccccc2F)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N18 compound treatment 0.207 -0.00172 -0.04 0.209 0.002 0.09 0.0361 0.3472 3063136 Maybridge4_000304 CC(C)(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc(cn1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N19 compound treatment 0.226 0.0173 0.44 0.277 0.07 3.31 2.6489 0.7936 3178320 Maybridge4_000305 Clc1cc(Cl)c2nc(Oc3cccc(c3)N4CCOCC4)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N20 compound treatment 0.217 0.00828 0.21 0.225 0.018 0.85 0.7497 0.8556 3063137 Maybridge4_000306 CCOC(=O)c1nn(c2ccccc2)c(=N)c(C#N)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N21 compound treatment 0.205 -0.00372 -0.09 0.198 -0.009 -0.43 -0.3673 -0.843 3178321 Maybridge4_000307 Cc1nn(nc1c2nnc(o2)c3ccc(Cl)c(Cl)c3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N22 compound treatment 0.164 -0.0447 -1.13 0.184 -0.023 -1.09 -1.5683 -0.9998 3178322 Maybridge4_000308 Cc1nc(cs1)c2cc(C#N)c(Oc3ccc(cc3)C(F)(F)F)nc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N23 mock treatment 0.199 -0.00972 -0.25 0.195 -0.012 -0.57 -0.5749 -0.9299 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 N24 mock treatment 0.218 0.00928 0.23 0.227 0.02 0.95 0.8345 0.8566 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O01 compound treatment 0.242 0.0333 0.84 0.245 0.038 1.8 1.8652 0.9403 3063138 Maybridge4_000309 Cn1cc(c(n1)C(F)(F)F)S(=O)(=O)NCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O02 compound treatment 0.233 0.0243 0.61 0.226 0.019 0.9 1.0692 0.9828 1336600 Maybridge4_000310 Clc1ccccc1n2c(n[nH]c2=S)C3CCCNC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O03 compound treatment 0.197 -0.0117 -0.3 0.192 -0.015 -0.71 -0.7109 -0.9251 3063139 Maybridge4_000311 Cc1cccc(Cl)c1NC(=O)N2CCCN(CC2)c3ncccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O04 compound treatment 0.26 0.0513 1.3 0.246 0.039 1.84 2.2205 0.9852 3178323 Maybridge4_000312 CCOC(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O05 compound treatment 0.203 -0.00572 -0.14 0.204 -0.003 -0.14 -0.2025 -1.0 1600108 Maybridge4_000313 OC1CCN(CC1)C(=O)Nc2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O06 compound treatment 0.203 -0.00572 -0.14 0.203 -0.004 -0.19 -0.2359 -0.9912 1675860 Maybridge4_000314 CCN(Cc1cc(OC)c(OC)c(OC)c1)C(=S)Nc2cccc(SC)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O07 compound treatment 0.2 -0.00872 -0.22 0.212 0.005 0.24 0.0113 0.0349 3063188 Maybridge4_000315 Cc1nc(ccc1C(=O)NCC=C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O08 compound treatment 0.222 0.0133 0.34 0.212 0.005 0.24 0.4046 0.9852 1638858 Maybridge4_000316 Cc1nc2cc(Cl)ccc2c(=O)n1CC3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O09 compound treatment 0.203 -0.00572 -0.14 0.212 0.005 0.24 0.0649 0.2342 1730664 Maybridge4_000317 CCOC(=O)c1cc(C(=O)OC)c(C)nc1N2CCC(CC2)NC3CCCCC3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O10 compound treatment 0.206 -0.00272 -0.07 0.21 0.003 0.14 0.0517 0.3279 1134448 Maybridge4_000318 Fc1ccc(NC(=S)N2CCCCC2CCN3CCOCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O11 compound treatment 0.196 -0.0127 -0.32 0.203 -0.004 -0.19 -0.3611 -0.968 3063189 Maybridge4_000319 OC(=O)/C=C/C(=O)NC1CCN(CC1)c2nccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O12 compound treatment 0.203 -0.00572 -0.14 0.212 0.005 0.24 0.0649 0.2342 3178324 Maybridge4_000320 C1C(N=C2C=Cc3ccccc3N12)c4ccc5ccccc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O13 compound treatment 0.192 -0.0167 -0.42 0.211 0.004 0.19 -0.1652 -0.3567 1152090 Maybridge4_000321 CC1CN(CC(C)O1)S(=O)(=O)c2ccc(N3C(=O)CC4(CCCC4)C3=O)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O14 compound treatment 0.207 -0.00172 -0.04 0.207 0.0 0.0 -0.0307 -0.7071 1502131 Maybridge4_000322 Nc1n(nc2cc(O)nc(O)c12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O15 compound treatment 0.207 -0.00172 -0.04 0.2 -0.007 -0.33 -0.2647 -0.7932 1406030 Maybridge4_000323 CC(C)(C)OC(=O)N1CCN(CC1)C(=O)c2ccccc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O16 compound treatment 0.209 2.81E-4 0.01 0.223 0.016 0.76 0.5399 0.7137 1015155 Maybridge4_000324 O=c1ccc(=O)n([nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O17 compound treatment 0.2 -0.00872 -0.22 0.206 -0.001 -0.05 -0.1893 -0.8397 3178325 Maybridge4_000325 Cc1nc(nc(NC2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)c1Cl)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O18 compound treatment 0.203 -0.00572 -0.14 0.203 -0.004 -0.19 -0.2359 -0.9912 3063190 Maybridge4_000326 Cc1cc(NC(=S)NC(C)(C)C)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O19 compound treatment 0.197 -0.0117 -0.3 0.197 -0.01 -0.47 -0.5438 -0.9747 1373262 Maybridge4_000327 S=C(NC1CC1)N2CCCN(Cc3cccc4ccccc34)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O20 compound treatment 0.2 -0.00872 -0.22 0.209 0.002 0.09 -0.089 -0.3711 3178326 Maybridge4_000328 N#Cc1cccnc1Oc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O21 compound treatment 0.2 -0.00872 -0.22 0.195 -0.012 -0.57 -0.557 -0.9152 3178327 Maybridge4_000329 Cc1cc(C(=O)NN)c2cc(Br)ccc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O22 compound treatment 0.202 -0.00672 -0.17 0.2 -0.007 -0.33 -0.3541 -0.952 3063191 Maybridge4_000330 CC(C)(C)NC(=S)Nc1cc(ccc1N2CCCCC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O23 mock treatment 0.199 -0.00972 -0.25 0.195 -0.012 -0.57 -0.5749 -0.9299 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 O24 mock treatment 0.213 0.00428 0.11 0.221 0.014 0.66 0.5445 0.812 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P01 compound treatment 0.269 0.0603 1.52 0.286 0.079 3.73 3.7184 0.9219 3178328 Maybridge4_000331 Fc1ccc(cc1Cl)C(=O)NC(=O)Nc2nnc(s2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P02 compound treatment 0.257 0.0483 1.22 0.247 0.04 1.89 2.2002 0.9776 3178329 Maybridge4_000332 CN(C)/C=C/1\C(=O)c2ccc(Cl)cc2N(Cc3c(F)cccc3Cl)S1(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P03 compound treatment 0.232 0.0233 0.59 0.231 0.024 1.13 1.2185 0.9533 3063192 Maybridge4_000333 Fc1ccccc1C(=O)NC(=O)OCc2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P04 compound treatment 0.217 0.00828 0.21 0.231 0.024 1.13 0.9503 0.8237 3063193 Maybridge4_000334 CN1N=C(CC1=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P05 compound treatment 0.224 0.0153 0.39 0.218 0.011 0.52 0.6409 0.9893 3178330 Maybridge4_000335 Clc1ccc(cc1)S(=O)(=O)Nc2ccccc2C(=O)NCCCn3ccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P06 compound treatment 0.231 0.0223 0.56 0.227 0.02 0.95 1.0669 0.9694 3063194 Maybridge4_000336 CN(C)/C=N/c1cc(Cl)c(cc1Oc2ccc(Cl)cc2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P07 compound treatment 0.223 0.0143 0.36 0.228 0.021 0.99 0.9573 0.9062 3178331 Maybridge4_000337 CSC1=NCCN1CC(=O)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P08 compound treatment 0.222 0.0133 0.34 0.211 0.004 0.19 0.3711 0.9631 3178429 Maybridge4_000338 Oc1c(C(=O)c2ccccc2)c(CS(=O)(=O)c3ccc(cn3)C(F)(F)F)nn1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P09 compound treatment 0.189 -0.0197 -0.5 0.187 -0.02 -0.95 -1.0211 -0.9553 3063195 Maybridge4_000339 FC(F)(F)c1ccc2[nH]c(SCc3cccc(C#N)c3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P10 compound treatment 0.232 0.0233 0.59 0.229 0.022 1.04 1.1516 0.9637 3178430 Maybridge4_000340 COc1ccccc1N2CC(C)(C)C(=O)N(C(=O)c3ccc(C)cc3)C2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P11 compound treatment 0.266 0.0573 1.45 0.252 0.045 2.13 2.5283 0.9824 1567114 Maybridge4_000341 Brc1ccc(COn2c(nc3ccccc3c2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P12 compound treatment 0.235 0.0263 0.66 0.229 0.022 1.04 1.2052 0.9766 1250229 Maybridge4_000342 CCCCN1C(C(=O)N(C1=O)c2nnc(s2)C(C)(C)C)c3ccc(Cl)c(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P13 compound treatment 0.223 0.0143 0.36 0.212 0.005 0.24 0.4225 0.9789 3063196 Maybridge4_000343 COC(=O)/C=c/1\sc2nc3cc(Cl)c(Cl)cc3n2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P14 compound treatment 0.225 0.0163 0.41 0.229 0.022 1.04 1.0265 0.9177 3178431 Maybridge4_000344 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCOC(=O)c2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P15 compound treatment 0.244 0.0353 0.89 0.232 0.025 1.18 1.4664 0.9904 3063197 Maybridge4_000345 CC(C)(C)SCCNc1nc(Oc2ccc(F)cc2)nc(Oc3ccc(F)cc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P16 compound treatment 0.227 0.0183 0.46 0.226 0.019 0.9 0.9619 0.9523 3178432 Maybridge4_000346 N=C1CC(=O)N=C2SC(=NN21)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P17 compound treatment 0.234 0.0253 0.64 0.233 0.026 1.23 1.3211 0.9536 3063198 Maybridge4_000347 COC(=O)/C(=C/N(C)C)/Sc1cc(C)c(Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P18 compound treatment 0.251 0.0423 1.07 0.305 0.098 4.63 4.0318 0.848 3178433 Maybridge4_000348 CSc1nc(C)nc(Sc2ccccc2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P19 compound treatment 0.233 0.0243 0.61 0.23 0.023 1.09 1.2029 0.9634 3178434 Maybridge4_000349 Cc1cc(Oc2nc3cc(Cl)ccc3s2)c4cc(Cl)ccc4n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P20 compound treatment 0.228 0.0193 0.49 0.233 0.026 1.23 1.2138 0.918 1222979 Maybridge4_000350 CSC1=NN(C)c2cnn(C)c(=O)c2S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P21 compound treatment 0.224 0.0153 0.39 0.252 0.045 2.13 1.7774 0.8221 1579106 Maybridge4_000351 O=C(CC#N)NCc1ccccn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P22 compound treatment 0.234 0.0253 0.64 0.234 0.027 1.28 1.3545 0.9489 1689187 Maybridge4_000352 Clc1ccc(SCC(=O)c2ccc3NC(=O)CCc3c2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P23 mock treatment 0.223 0.0143 0.36 0.232 0.025 1.18 1.091 0.8829 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2049 P24 mock treatment 0.262 0.0533 1.35 0.238 0.031 1.47 1.9888 0.9991 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A01 compound treatment 0.276 0.0638 1.61 0.276 0.0717 3.39 3.5384 0.9424 3063199 Maybridge4_000353 O=C1CCc2cc(ccc2N1)C3=CSC4=NCCN34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A02 compound treatment 0.221 0.00884 0.22 0.247 0.0427 2.02 1.5858 0.7806 3178435 Maybridge4_000354 CC1(C)OC(=O)C(C2C3CC4CC(C3)CC2C4)C(=O)O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A03 compound treatment 0.225 0.0128 0.32 0.214 0.00971 0.46 0.5542 0.9856 3178436 Maybridge4_000355 Cc1nc(cs1)c2cc(C#N)c(SCCNC(=O)c3ccc(Cl)cc3Cl)nc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A04 compound treatment 0.21 -0.00216 -0.05 0.227 0.0227 1.07 0.7206 0.6703 1602887 Maybridge4_000356 CC1(C)Oc2c(C=C1)c3c(=O)cc(oc3c4ccoc24)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A05 compound treatment 0.208 -0.00416 -0.11 0.223 0.0187 0.88 0.5511 0.6187 3063200 Maybridge4_000357 COc1cc(OC)nc(/N=C/N(C)C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A06 compound treatment 0.225 0.0128 0.32 0.224 0.0197 0.93 0.8885 0.9004 3178437 Maybridge4_000358 CC1(C)CN=C(NC2CCCCC2)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A07 compound treatment 0.223 0.0108 0.27 0.197 -0.00729 -0.34 -0.0498 -0.1132 3178438 Maybridge4_000359 COc1ccc(CCC(=O)CCc2ccc(OC)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A08 compound treatment 0.219 0.00684 0.17 0.213 0.00871 0.41 0.4135 0.9258 3063201 Maybridge4_000360 COc1ccccc1OC(=O)NC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A09 compound treatment 0.214 0.00184 0.05 0.227 0.0227 1.07 0.7921 0.7371 3178439 Maybridge4_000361 CCOC(=O)c1ccc(cc1)C(=S)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A10 compound treatment 0.218 0.00584 0.15 0.222 0.0177 0.84 0.6965 0.8192 1174208 Maybridge4_000362 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)C3CCCCC3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A11 compound treatment 0.206 -0.00616 -0.16 0.205 7.1E-4 0.03 -0.0863 -0.5422 3063202 Maybridge4_000363 CN(C)Cc1c(C)cc(C)cc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A12 compound treatment 0.216 0.00384 0.1 0.234 0.0297 1.4 1.0618 0.7542 1469863 Maybridge4_000364 O=C(Nc1nc(cs1)c2ccccc2)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A13 compound treatment 0.211 -0.00116 -0.03 0.213 0.00871 0.41 0.2705 0.6553 1002608 Maybridge4_000365 CCOC(=O)c1cnc(S)nc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A14 compound treatment 0.205 -0.00716 -0.18 0.222 0.0177 0.84 0.464 0.5418 1583969 Maybridge4_000366 Clc1cccc(c1)C(=O)NC2CN3CCC2CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A15 compound treatment 0.23 0.0178 0.45 0.234 0.0297 1.4 1.3121 0.8895 3063203 Maybridge4_000367 COc1cc(C#N)c2ccc3ccccc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A16 compound treatment 0.216 0.00384 0.1 0.216 0.0117 0.55 0.4601 0.8187 3178440 Maybridge4_000368 CCNC(=Nc1ccc(Cl)cc1)NCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A17 compound treatment 0.227 0.0148 0.38 0.212 0.00771 0.36 0.5231 0.9999 1368926 Maybridge4_000369 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A18 compound treatment 0.206 -0.00616 -0.16 0.217 0.0127 0.6 0.3148 0.5072 1219932 Maybridge4_000370 C1C=C(Nc2nnnn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A19 compound treatment 0.206 -0.00616 -0.16 0.218 0.0137 0.65 0.3482 0.5224 1528436 Maybridge4_000371 Cn1c(nc2ccccc12)N3C(=O)c4cccc5cccc(C3=O)c45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A20 compound treatment 0.226 0.0138 0.35 0.212 0.00771 0.36 0.5052 0.9998 1375750 Maybridge4_000372 CC1(CC2CC3(C)C1)CC(C2)(C3)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A21 compound treatment 0.214 0.00184 0.05 0.219 0.0147 0.7 0.5247 0.7528 1405005 Maybridge4_000373 O=c1nc2sc3ccccc3n2c(=O)n1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A22 compound treatment 0.215 0.00284 0.07 0.228 0.0237 1.12 0.8434 0.7509 3063251 Maybridge4_000374 C/S(=N\S(=O)(=O)c1ccc(Cl)cc1)/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A23 mock treatment 0.221 0.00884 0.22 0.223 0.0187 0.88 0.7835 0.8588 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 A24 mock treatment 0.255 0.0428 1.08 0.254 0.0497 2.35 2.4276 0.9382 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B01 compound treatment 0.238 0.0258 0.65 0.221 0.0167 0.79 1.0206 0.9956 3063252 Maybridge4_000375 C1CN(C1)C(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B02 compound treatment 0.205 -0.00716 -0.18 0.204 -2.9E-4 -0.01 -0.1376 -0.7586 3063253 Maybridge4_000376 CC1CCC(C)N1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B03 compound treatment 0.223 0.0108 0.27 0.204 -2.9E-4 -0.01 0.1842 0.6709 3063254 Maybridge4_000377 Cc1ccc(cc1)S(=O)(=O)C[C@H]2O[C@H](C[C@@H]2O)n3cc(I)c(=O)[nH]c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B04 compound treatment 0.201 -0.0112 -0.28 0.187 -0.0173 -0.82 -0.7774 -0.8991 3063255 Maybridge4_000378 C/C(=N\O)/c1cc(Cl)cc(Cl)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B05 compound treatment 0.214 0.00184 0.05 0.209 0.00471 0.22 0.1904 0.837 3063256 Maybridge4_000379 CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B06 compound treatment 0.162 -0.0502 -1.27 0.155 -0.0493 -2.33 -2.5443 -0.9591 3178441 Maybridge4_000380 Oc1c(Cl)cc(Cl)cc1C2Nc3cc(ccc3-n4cccc24)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B07 compound treatment 0.214 0.00184 0.05 0.197 -0.00729 -0.34 -0.2107 -0.6059 1227211 Maybridge4_000381 CCC(C)(C)NC(=S)Nc1cccc(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B08 compound treatment 0.249 0.0368 0.93 0.24 0.0357 1.69 1.8524 0.9607 3178442 Maybridge4_000382 Cc1c(C)c(C)c2[nH]c(SCc3nc(no3)c4ccc(Cl)cc4)nc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B09 compound treatment 0.191 -0.0212 -0.53 0.177 -0.0273 -1.29 -1.2905 -0.924 3063257 Maybridge4_000383 CSC1=C(C#N)C(=O)NC(S1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B10 compound treatment 0.207 -0.00516 -0.13 0.201 -0.00329 -0.16 -0.2022 -0.9961 3178443 Maybridge4_000384 C/C(=N\Cc1ccccc1)/c2c(C)cc(C)cc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B11 compound treatment 0.205 -0.00716 -0.18 0.196 -0.00829 -0.39 -0.4051 -0.9384 1417340 Maybridge4_000385 COc1cc(cc(OC)c1OC)C2Nc3ccccc3S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B12 compound treatment 0.214 0.00184 0.05 0.214 0.00971 0.46 0.3575 0.7749 1464378 Maybridge4_000386 N#CC1CN(CCc2ccccc2)CN(CCc3ccccc3)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B13 compound treatment 0.211 -0.00116 -0.03 0.199 -0.00529 -0.25 -0.1975 -0.7844 1213608 Maybridge4_000387 COc1cc(CO)c(CC(=O)NN)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B14 compound treatment 0.181 -0.0312 -0.79 0.2 -0.00429 -0.2 -0.7004 -0.8611 1103050 Maybridge4_000388 CC1(C)OC(=O)C(=Cc2ccc[nH]2)C(=O)O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B15 compound treatment 0.223 0.0108 0.27 0.216 0.0117 0.55 0.5853 0.9475 1559616 Maybridge4_000389 COc1cc(OC)cc(c1)c2nc(N)c3c(C)c(sc3n2)c4ccc(OC)c(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B16 compound treatment 0.211 -0.00116 -0.03 0.201 -0.00329 -0.16 -0.1307 -0.8255 1513039 Maybridge4_000390 Cc1onc(c1NC(=O)N2CCCC2=O)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B17 compound treatment 0.215 0.00284 0.07 0.207 0.00271 0.13 0.1414 0.9627 1918178 Maybridge4_000391 Cc1ccc(NC(=O)C2C(C3CC2C=C3)C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B18 compound treatment 0.207 -0.00516 -0.13 0.202 -0.00229 -0.11 -0.1687 -0.9957 3178444 Maybridge4_000392 CS/C(=N\c1ccccc1C(F)(F)F)/N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B19 compound treatment 0.173 -0.0392 -0.99 0.181 -0.0233 -1.1 -1.4786 -0.9986 3178445 Maybridge4_000393 CCOC(=O)c1nc2ccccc2c(=O)n1/N=C/c3cc(Cl)cc(Cl)c3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B20 compound treatment 0.205 -0.00716 -0.18 0.21 0.00571 0.27 0.0629 0.1936 3063259 Maybridge4_000394 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B21 compound treatment 0.208 -0.00416 -0.11 0.209 0.00471 0.22 0.0831 0.3377 3063260 Maybridge4_000395 CSC(=NS(=O)(=O)c1ccccc1)SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B22 compound treatment 0.218 0.00584 0.15 0.216 0.0117 0.55 0.4959 0.8655 1232359 Maybridge4_000396 Cc1onc(c1C(=O)ON2C(=O)CCC2=O)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B23 mock treatment 0.208 -0.00416 -0.11 0.199 -0.00529 -0.25 -0.2511 -0.9258 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 B24 mock treatment 0.223 0.0108 0.27 0.22 0.0157 0.74 0.719 0.9082 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C01 compound treatment 0.216 0.00384 0.1 0.211 0.00671 0.32 0.293 0.8832 3063261 Maybridge4_000397 CN(C(=O)COc1cc(n(C)n1)C(F)(F)F)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C02 compound treatment 0.213 8.44E-4 0.02 0.209 0.00471 0.22 0.1725 0.7713 1015362 Maybridge4_000398 CCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C03 compound treatment 0.192 -0.0202 -0.51 0.203 -0.00129 -0.06 -0.4035 -0.7861 1410184 Maybridge4_000399 Cc1ccc(Oc2ncccc2NC(=O)c3ccc(Cl)cc3Cl)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C04 compound treatment 0.2 -0.0122 -0.31 0.184 -0.0203 -0.96 -0.8956 -0.8891 1430911 Maybridge4_000400 OC(=O)CCC(=O)c1ccc2OCCCOc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C05 compound treatment 0.202 -0.0102 -0.26 0.19 -0.0143 -0.68 -0.6593 -0.9122 3063262 Maybridge4_000401 COc1cc(OC)nc(N/C=N/O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C06 compound treatment 0.204 -0.00816 -0.21 0.196 -0.00829 -0.39 -0.4229 -0.955 1594886 Maybridge4_000402 Cn1c(=O)cc(Nc2ccccc2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C07 compound treatment 0.197 -0.0152 -0.38 0.193 -0.0113 -0.53 -0.6484 -0.9868 3063263 Maybridge4_000403 OC(=O)c1cc(=O)c2c(O)cccc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C08 compound treatment 0.189 -0.0232 -0.59 0.183 -0.0213 -1.01 -1.1257 -0.9668 3063264 Maybridge4_000404 CC(C)NC(=O)Oc1cccc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C09 compound treatment 0.199 -0.0132 -0.33 0.188 -0.0163 -0.77 -0.7797 -0.9295 3178446 Maybridge4_000405 COC(=O)c1ccc(cc1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C10 compound treatment 0.199 -0.0132 -0.33 0.191 -0.0133 -0.63 -0.6795 -0.9558 1676301 Maybridge4_000406 COC(=O)C1C(NC(C(C(=O)OC)S1(=O)=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C11 compound treatment 0.204 -0.00816 -0.21 0.204 -2.9E-4 -0.01 -0.1555 -0.7525 3063265 Maybridge4_000407 O=C1CC(=NN1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C12 compound treatment 0.204 -0.00816 -0.21 0.21 0.00571 0.27 0.045 0.1326 1343081 Maybridge4_000408 CC(C1CC1)N(C(=O)c2cc(C)c(Cl)cc2Cl)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C13 compound treatment 0.175 -0.0372 -0.94 0.187 -0.0173 -0.82 -1.2422 -0.9976 1138226 Maybridge4_000409 COc1ccc2c(c1)nnc3n[nH]c(=O)n32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C14 compound treatment 0.192 -0.0202 -0.51 0.196 -0.00829 -0.39 -0.6375 -0.9916 1419670 Maybridge4_000410 OC(=O)CNC(=O)CSc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C15 compound treatment 0.232 0.0198 0.5 0.201 -0.00329 -0.16 0.2448 0.466 3063266 Maybridge4_000411 CC1=C(C#N)C(C(=C(C)N1)C#N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C16 compound treatment 0.198 -0.0142 -0.36 0.191 -0.0133 -0.63 -0.6973 -0.9644 3178530 Maybridge4_000412 CCC1(CCCCN(C)C1=O)c2cccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C17 compound treatment 0.219 0.00684 0.17 0.212 0.00771 0.36 0.3801 0.942 1346230 Maybridge4_000413 N#Cc1cccc2cccc(Sc3ccccc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C18 compound treatment 0.193 -0.0192 -0.48 0.191 -0.0133 -0.63 -0.7867 -0.9917 1555561 Maybridge4_000414 COc1ccc(OC)c(CCCc2cc(OC)ccc2OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C19 compound treatment 0.193 -0.0192 -0.48 0.193 -0.0113 -0.53 -0.7199 -0.9988 3063267 Maybridge4_000415 CCN(CC)C(=O)Nc1ccc(OC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C20 compound treatment 0.22 0.00784 0.2 0.221 0.0167 0.79 0.6988 0.858 1920088 Maybridge4_000416 S=c1nc(c2ccco2)n(Cc3ccccc3)c(=S)n1/C(=N/Cc4ccccc4)/c5ccco5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C21 compound treatment 0.205 -0.00716 -0.18 0.206 0.00171 0.08 -0.0708 -0.3572 3178531 Maybridge4_000417 FC(F)(F)c1cccc(c1)c2nc3ccccn3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C22 compound treatment 0.207 -0.00516 -0.13 0.199 -0.00529 -0.25 -0.269 -0.9539 3178532 Maybridge4_000418 O=C(/C=C\1/NN=C(NC1=O)c2ccccc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C23 mock treatment 0.194 -0.0182 -0.46 0.189 -0.0153 -0.72 -0.8357 -0.976 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 C24 mock treatment 0.207 -0.00516 -0.13 0.212 0.00771 0.36 0.1655 0.4276 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D01 compound treatment 0.218 0.00584 0.15 0.215 0.0107 0.51 0.4625 0.8769 3178533 Maybridge4_000419 CC1(C)C2(C)CCC1(OC2=O)C(=O)N3NC(=O)[C@H]([C@@H]3c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D02 compound treatment 0.206 -0.00616 -0.16 0.207 0.00271 0.13 -0.0195 -0.0966 3063268 Maybridge4_000420 FC(F)(F)c1cc(c(Br)c(c1Br)n2cccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D03 compound treatment 0.186 -0.0262 -0.66 0.2 -0.00429 -0.2 -0.611 -0.8834 1316662 Maybridge4_000421 Clc1ccc(NC(=S)NC(Cn2ccnc2)c3ccccc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D04 compound treatment 0.2 -0.0122 -0.31 0.211 0.00671 0.32 0.007 0.0158 1725083 Maybridge4_000422 Cc1c(N)c2c(cc1N3CCCC3)C(C)(C)CC2(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D05 compound treatment 0.218 0.00584 0.15 0.209 0.00471 0.22 0.2619 0.9802 1718122 Maybridge4_000423 C1c2sc(Nc3ccccc3)nc2-c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D06 compound treatment 0.203 -0.00916 -0.23 0.196 -0.00829 -0.39 -0.4408 -0.9685 3178534 Maybridge4_000424 FC(F)(F)c1cc(cc(c1)S(=O)(=O)N=C2NCCCN2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D07 compound treatment 0.209 -0.00316 -0.08 0.2 -0.00429 -0.2 -0.1998 -0.9169 1138900 Maybridge4_000425 CC(C)(C)NC(=O)NCc1ccncc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D08 compound treatment 0.211 -0.00116 -0.03 0.214 0.00971 0.46 0.3039 0.6607 3178535 Maybridge4_000426 FC(F)(F)c1cc(NCN2C(=O)CCC2=O)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D09 compound treatment 0.166 -0.0462 -1.17 0.155 -0.0493 -2.33 -2.4728 -0.9489 3178536 Maybridge4_000427 COc1cccc(NC2=C(C#N)C(=O)NC(S2)c3cccc(OC)c3O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D10 compound treatment 0.221 0.00884 0.22 0.192 -0.0123 -0.58 -0.2527 -0.406 3063269 Maybridge4_000428 Clc1ccc(cc1)S(=O)(=O)CS(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D11 compound treatment 0.203 -0.00916 -0.23 0.209 0.00471 0.22 -0.0063 -0.0195 1023491 Maybridge4_000429 Oc1ccc(Br)cc1C2Nc3ccccc3S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D12 compound treatment 0.207 -0.00516 -0.13 0.21 0.00571 0.27 0.0987 0.3292 3178537 Maybridge4_000430 C/C(=N\O)/c1nnn(c1C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D13 compound treatment 0.212 -1.56E-4 0.0 0.183 -0.0213 -1.01 -0.7145 -0.7099 1381610 Maybridge4_000431 CC1(C)C2CCC(C2)C1(C)NC(=S)NCC3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D14 compound treatment 0.203 -0.00916 -0.23 0.215 0.0107 0.51 0.1943 0.349 3178538 Maybridge4_000432 FC(F)(F)c1cccc(CS(=O)(=O)Cc2cccc(c2)C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D15 compound treatment 0.209 -0.00316 -0.08 0.214 0.00971 0.46 0.2681 0.5755 1650135 Maybridge4_000433 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NCc3cccnc3)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D16 compound treatment 0.201 -0.0112 -0.28 0.205 7.1E-4 0.03 -0.1757 -0.6186 1002759 Maybridge4_000434 OC(C(O)C(O)c1nc2ccccc2[nH]1)C(O)c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D17 compound treatment 0.221 0.00884 0.22 0.223 0.0187 0.88 0.7835 0.8588 1658002 Maybridge4_000435 Cc1c(C)c(C)c(CSC2CC(=O)N(C2=O)c3ccccc3)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D18 compound treatment 0.198 -0.0142 -0.36 0.2 -0.00429 -0.2 -0.3965 -0.9638 3062531 Maybridge4_000436 Clc1ccc(cc1Cl)S(=O)(=O)NC(=N)c2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D19 compound treatment 0.19 -0.0222 -0.56 0.197 -0.00729 -0.34 -0.6398 -0.9728 2117992 Maybridge4_000437 COc1cccc(/C=N/O)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D20 compound treatment 0.217 0.00484 0.12 0.203 -0.00129 -0.06 0.0435 0.3177 1204180 Maybridge4_000438 Clc1ccc(cc1Cl)S(=O)(=O)NCCc2c[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D21 compound treatment 0.192 -0.0202 -0.51 0.206 0.00171 0.08 -0.3032 -0.5876 3062533 Maybridge4_000439 CS/C(=N\S(=O)(=O)c1ccccc1)/N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D22 compound treatment 0.205 -0.00716 -0.18 0.196 -0.00829 -0.39 -0.4051 -0.9384 1417838 Maybridge4_000440 COC(=O)CC1(Oc2ccc(Br)cc2C(=O)N1c3ccc(F)cc3F)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D23 mock treatment 0.201 -0.0112 -0.28 0.2 -0.00429 -0.2 -0.3429 -0.9869 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 D24 mock treatment 0.207 -0.00516 -0.13 0.204 -2.9E-4 -0.01 -0.1019 -0.7773 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E01 compound treatment 0.241 0.0288 0.73 0.234 0.0297 1.4 1.5088 0.9534 3062534 Maybridge4_000441 Cn1nc(OC(C)(C)C(=O)Oc2ccc(Cl)cc2Cl)cc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E02 compound treatment 0.208 -0.00416 -0.11 0.206 0.00171 0.08 -0.0172 -0.1294 1024184 Maybridge4_000442 CCC(=O)c1ccc(OC)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E03 compound treatment 0.208 -0.00416 -0.11 0.202 -0.00229 -0.11 -0.1509 -0.9999 1519339 Maybridge4_000443 Cc1ccc(Oc2ncccc2NC(=O)CSc3ccccn3)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E04 compound treatment 0.199 -0.0132 -0.33 0.202 -0.00229 -0.11 -0.3118 -0.8912 3062535 Maybridge4_000444 Cc1cc(=O)n(CCO)c(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E05 compound treatment 0.195 -0.0172 -0.43 0.2 -0.00429 -0.2 -0.4501 -0.9401 3178539 Maybridge4_000445 OC(=O)CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C2=CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E06 compound treatment 0.205 -0.00716 -0.18 0.207 0.00271 0.13 -0.0374 -0.1685 1643916 Maybridge4_000446 O=C(N1CCCCC1)c2cccc3Cc4ccccc4-c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E07 compound treatment 0.241 0.0288 0.73 0.225 0.0207 0.98 1.2079 0.9895 3178540 Maybridge4_000447 OC(=O)c1oc(C(=O)O)c(OCc2ccccc2)c1OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E08 compound treatment 0.214 0.00184 0.05 0.196 -0.00829 -0.39 -0.2442 -0.6186 3062536 Maybridge4_000448 O=C(Oc1ccccc1)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E09 compound treatment 0.218 0.00584 0.15 0.206 0.00171 0.08 0.1616 0.9597 1039079 Maybridge4_000449 OC(=O)c1cccc(Cl)c1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E10 compound treatment 0.206 -0.00616 -0.16 0.199 -0.00529 -0.25 -0.2869 -0.974 1423015 Maybridge4_000450 CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E11 compound treatment 0.195 -0.0172 -0.43 0.208 0.00371 0.18 -0.1827 -0.3905 3178542 Maybridge4_000451 OC(Cn1ccccc1=N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E12 compound treatment 0.201 -0.0112 -0.28 0.2 -0.00429 -0.2 -0.3429 -0.9869 3062537 Maybridge4_000452 CC(C1CC1)N(C(=O)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E13 compound treatment 0.209 -0.00316 -0.08 0.197 -0.00729 -0.34 -0.3001 -0.8484 1704451 Maybridge4_000453 CN(C)C(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E14 compound treatment 0.208 -0.00416 -0.11 0.206 0.00171 0.08 -0.0172 -0.1294 3178543 Maybridge4_000454 CC(C)(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](COC(=O)C(C)(C)C)O2)c(=O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E15 compound treatment 0.221 0.00884 0.22 0.228 0.0237 1.12 0.9507 0.8318 3062540 Maybridge4_000455 COc1ccc2c(OC)ccc3C(=O)C=Cc1c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E16 compound treatment 0.205 -0.00716 -0.18 0.209 0.00471 0.22 0.0295 0.1028 1289531 Maybridge4_000456 Clc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E17 compound treatment 0.195 -0.0172 -0.43 0.218 0.0137 0.65 0.1516 0.1943 1672892 Maybridge4_000457 CNC(=O)c1ccccc1S(=O)c2cccc3cccc(C(=O)O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E18 compound treatment 0.211 -0.00116 -0.03 0.219 0.0147 0.7 0.471 0.6768 3062541 Maybridge4_000458 COc1ccc(OC)c(CCCCc2cc(OC)ccc2OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E19 compound treatment 0.202 -0.0102 -0.26 0.216 0.0117 0.55 0.2099 0.3439 3178544 Maybridge4_000459 Clc1ccc(S/C=C/C(=O)c2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E20 compound treatment 0.204 -0.00816 -0.21 0.212 0.00771 0.36 0.1119 0.2672 3062542 Maybridge4_000460 C/C(=N\O)/C1(CC2(C)CC3(C)CC(C)(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E21 compound treatment 0.202 -0.0102 -0.26 0.206 0.00171 0.08 -0.1244 -0.4622 3178545 Maybridge4_000461 CC(=O)OC[C@H]1O[C@@H](Nc2ccc(C)cc2)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E22 compound treatment 0.202 -0.0102 -0.26 0.191 -0.0133 -0.63 -0.6258 -0.9221 3062543 Maybridge4_000462 CC1(C)N(O)C(NC1=S)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E23 mock treatment 0.199 -0.0132 -0.33 0.201 -0.00329 -0.16 -0.3452 -0.9401 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 E24 mock treatment 0.219 0.00684 0.17 0.204 -2.9E-4 -0.01 0.1126 0.649 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F01 compound treatment 0.236 0.0238 0.6 0.237 0.0327 1.55 1.5197 0.9157 3178546 Maybridge4_000463 Fc1ccc2CC(=O)C(Cc2c1)C3=Cc4ccc(F)cc4CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F02 compound treatment 0.21 -0.00216 -0.05 0.204 -2.9E-4 -0.01 -0.0483 -0.8583 1526672 Maybridge4_000464 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)n2n4cccc4)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F03 compound treatment 0.212 -1.56E-4 0.0 0.212 0.00771 0.36 0.2549 0.6994 3062544 Maybridge4_000465 CC(OC(=O)c1cccc(Cl)c1)c2ccc[n+](C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F04 compound treatment 0.232 0.0198 0.5 0.229 0.0247 1.17 1.1807 0.9288 1352177 Maybridge4_000466 CSc1cccc(NC(=S)Nc2cc3c(c(N)c2C)C(C)(C)CC3(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F05 compound treatment 0.212 -1.56E-4 0.0 0.203 -0.00129 -0.06 -0.0459 -0.7513 3062545 Maybridge4_000467 CC(C=C1C(=O)NC(=O)NC1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F06 compound treatment 0.209 -0.00316 -0.08 0.208 0.00371 0.18 0.0676 0.3507 3062546 Maybridge4_000468 SC1=NC2(CCCC2)NN1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F07 compound treatment 0.215 0.00284 0.07 0.2 -0.00429 -0.2 -0.0926 -0.4302 3178547 Maybridge4_000469 C(c1ccc(/N=C/c2ccccn2)cc1)c3ccc(/N=C/c4ccccn4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F08 compound treatment 0.213 8.44E-4 0.02 0.201 -0.00329 -0.16 -0.0949 -0.6045 1528873 Maybridge4_000470 O=C1CCC(=O)N1CNc2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F09 compound treatment 0.207 -0.00516 -0.13 0.226 0.0217 1.03 0.6335 0.6124 1318293 Maybridge4_000471 CC(C)(C)C(=O)Nc1ccccc1C(=O)NCc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F10 compound treatment 0.197 -0.0152 -0.38 0.185 -0.0193 -0.91 -0.9158 -0.9258 3178548 Maybridge4_000472 Clc1ccc(SCc2ccc(NC(=O)Nc3cccc(Cl)c3)o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F11 compound treatment 0.193 -0.0192 -0.48 0.189 -0.0153 -0.72 -0.8536 -0.981 3062547 Maybridge4_000473 NC(=N)Nc1nc(cs1)c2ccc(cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F12 compound treatment 0.265 0.0528 1.34 0.256 0.0517 2.44 2.6732 0.9596 3178625 Maybridge4_000474 CS/C(=C(/C#N)\C(=O)c1cccs1)/Nc2cccc(Cl)c2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F13 compound treatment 0.216 0.00384 0.1 0.198 -0.00629 -0.3 -0.1416 -0.4525 3178626 Maybridge4_000475 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3NC(=S)NC4CC5CC4C=C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F14 compound treatment 0.209 -0.00316 -0.08 0.219 0.0147 0.7 0.4353 0.6219 3062548 Maybridge4_000476 Cc1nnsc1C(=O)Nc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F15 compound treatment 0.202 -0.0102 -0.26 0.209 0.00471 0.22 -0.0241 -0.071 1004988 Maybridge4_000477 ON=C(Cc1ccccc1)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F16 compound treatment 0.204 -0.00816 -0.21 0.215 0.0107 0.51 0.2122 0.3881 3178627 Maybridge4_000478 Cc1onc(c1C(=O)NC(=S)N2CCOCC2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F17 compound treatment 0.202 -0.0102 -0.26 0.215 0.0107 0.51 0.1764 0.3108 3062549 Maybridge4_000479 NC(=O)Nc1ccc(cc1)/C(=C/c2ccncc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F18 compound treatment 0.2 -0.0122 -0.31 0.219 0.0147 0.7 0.2744 0.3609 3062550 Maybridge4_000480 CN(C)C(=S)SCc1c(C)c(C)c(C)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F19 compound treatment 0.223 0.0108 0.27 0.21 0.00571 0.27 0.3847 1.0 3178628 Maybridge4_000481 COc1ccc(cc1)n2c(CC#N)nnc2SCc3c(C)c(C)c(C)c(C)c3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F20 compound treatment 0.198 -0.0142 -0.36 0.22 0.0157 0.74 0.2721 0.33 3178629 Maybridge4_000482 CC1(C)ON(C(=N1)NC(=O)NC(=O)c2ccccc2Cl)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F21 compound treatment 0.204 -0.00816 -0.21 0.205 7.1E-4 0.03 -0.1221 -0.5844 3062551 Maybridge4_000483 O=S(=O)(/N=C/1\NCC2CCCC2N1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F22 compound treatment 0.203 -0.00916 -0.23 0.203 -0.00129 -0.06 -0.2068 -0.8639 3178630 Maybridge4_000484 CC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F23 mock treatment 0.216 0.00384 0.1 0.196 -0.00829 -0.39 -0.2084 -0.5161 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 F24 mock treatment 0.219 0.00684 0.17 0.207 0.00271 0.13 0.2129 0.989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G01 compound treatment 0.223 0.0108 0.27 0.207 0.00271 0.13 0.2844 0.94 1441207 Maybridge4_000485 CC(C)(C)c1cc2[nH]c(=N)[nH]c(=N)n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G02 compound treatment 0.254 0.0418 1.06 0.251 0.0467 2.21 2.3094 0.9432 1390371 Maybridge4_000486 O=c1c(Cc2ccccc2OCc3ccccc3)coc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G03 compound treatment 0.197 -0.0152 -0.38 0.204 -2.9E-4 -0.01 -0.2807 -0.732 3062552 Maybridge4_000487 COc1ccccc1C2OC(=O)C[C@H]2C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G04 compound treatment 0.247 0.0348 0.88 0.231 0.0267 1.26 1.5158 0.9845 1630105 Maybridge4_000488 Brc1ccc(cc1)C(=O)c2cc3OCCCOc3cc2Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G05 compound treatment 0.194 -0.0182 -0.46 0.209 0.00471 0.22 -0.1672 -0.3276 1255736 Maybridge4_000489 COc1cc(OC)nc(NCC(NC(=O)c2ccccc2)C(=O)N)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G06 compound treatment 0.199 -0.0132 -0.33 0.206 0.00171 0.08 -0.1781 -0.5202 1191076 Maybridge4_000490 CNc1cc(=O)n(c2ccccc2)c(=O)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G07 compound treatment 0.206 -0.00616 -0.16 0.198 -0.00629 -0.3 -0.3203 -0.9544 1024944 Maybridge4_000491 CCOC(=O)c1oc(C(=O)OCC)c(O)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G08 compound treatment 0.192 -0.0202 -0.51 0.182 -0.0223 -1.05 -1.1055 -0.9444 3062592 Maybridge4_000492 CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G09 compound treatment 0.199 -0.0132 -0.33 0.208 0.00371 0.18 -0.1112 -0.2957 3062593 Maybridge4_000493 O=C1N(CCCCN2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G10 compound treatment 0.229 0.0168 0.43 0.233 0.0287 1.36 1.2608 0.8864 3062594 Maybridge4_000494 Cc1ccc(NC(=O)N(C2=NCC(C)(C)S2)c3ccc(F)c(Cl)c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G11 compound treatment 0.201 -0.0112 -0.28 0.193 -0.0113 -0.53 -0.5769 -0.9556 1051499 Maybridge4_000495 CC(O)c1ccc2ccccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G12 compound treatment 0.199 -0.0132 -0.33 0.21 0.00571 0.27 -0.0443 -0.1035 1332464 Maybridge4_000496 OCCOC(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G13 compound treatment 0.213 8.44E-4 0.02 0.201 -0.00329 -0.16 -0.0949 -0.6045 1397918 Maybridge4_000497 CCCN(CCC)C(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G14 compound treatment 0.22 0.00784 0.2 0.216 0.0117 0.55 0.5317 0.9042 3178631 Maybridge4_000498 CC(C)(C)C(=O)OC[C@H]1O[C@H](C[C@@H]1OC(=O)C(C)(C)C)n2cnc3c(N)ncnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G15 compound treatment 0.225 0.0128 0.32 0.222 0.0177 0.84 0.8216 0.915 3062595 Maybridge4_000499 O=C(OC1=CC(=O)c2cccc3cccc1c23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G16 compound treatment 0.195 -0.0172 -0.43 0.199 -0.00529 -0.25 -0.4836 -0.9658 1645132 Maybridge4_000500 O=C(NC1CCN(Cc2cccc3ccccc23)CC1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G17 compound treatment 0.198 -0.0142 -0.36 0.207 0.00271 0.13 -0.1625 -0.4275 1430296 Maybridge4_000501 OCc1cccc2cccc(S(=O)c3cccc4cccc(C(=O)O)c34)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G18 compound treatment 0.247 0.0348 0.88 0.238 0.0337 1.59 1.7497 0.9609 1284168 Maybridge4_000502 Brc1ccc(Cc2csc3ccccc3c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G19 compound treatment 0.216 0.00384 0.1 0.203 -0.00129 -0.06 0.0256 0.223 3178632 Maybridge4_000503 FC(F)(F)Oc1ccccc1NC(=O)CC(=O)Nc2ccccc2OC(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G20 compound treatment 0.191 -0.0212 -0.53 0.209 0.00471 0.22 -0.2208 -0.3811 1186920 Maybridge4_000504 NNC(=O)C1(CCCC2CCC1)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G21 compound treatment 0.196 -0.0162 -0.41 0.189 -0.0153 -0.72 -0.7999 -0.9635 3062596 Maybridge4_000505 FC1(C(=O)Nc2c(Cl)c(Cl)ccc2C1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G22 compound treatment 0.195 -0.0172 -0.43 0.196 -0.00829 -0.39 -0.5838 -0.9987 3178633 Maybridge4_000506 CC(C)(C)OC(=O)Cn1ccc(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G23 mock treatment 0.199 -0.0132 -0.33 0.199 -0.00529 -0.25 -0.412 -0.9901 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 G24 mock treatment 0.21 -0.00216 -0.05 0.189 -0.0153 -0.72 -0.5497 -0.7583 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H01 compound treatment 0.213 8.44E-4 0.02 0.216 0.0117 0.55 0.4065 0.7338 3178634 Maybridge4_000507 O/N=C(/C1CC2CCC1CC2)\c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H02 compound treatment 0.198 -0.0142 -0.36 0.203 -0.00129 -0.06 -0.2962 -0.8159 1138209 Maybridge4_000508 N1C(c2cccn2-c3ccccc13)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H03 compound treatment 0.207 -0.00516 -0.13 0.203 -0.00129 -0.06 -0.1353 -0.9401 1326325 Maybridge4_000509 Cc1c(C)c(C)c(CN2C(=O)c3ccccc3C2=O)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H04 compound treatment 0.201 -0.0112 -0.28 0.198 -0.00629 -0.3 -0.4097 -0.9997 3062597 Maybridge4_000510 Cc1c(cc2c(c1n3cccc3)C(C)(C)CC2(C)C)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H05 compound treatment 0.215 0.00284 0.07 0.206 0.00171 0.08 0.108 0.9983 3178635 Maybridge4_000511 Fc1ccc(cc1)C(=O)CSc2nsc(SCC(=O)c3ccc(F)cc3)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H06 compound treatment 0.197 -0.0152 -0.38 0.189 -0.0153 -0.72 -0.7821 -0.9559 3178636 Maybridge4_000512 CC(C)C1CCC(C)CC1NC(=S)Nc2cccc(F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H07 compound treatment 0.209 -0.00316 -0.08 0.206 0.00171 0.08 7.0E-4 0.0064 1248377 Maybridge4_000513 CC1CCCCN1C(=S)Nc2ccc(cc2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H08 compound treatment 0.204 -0.00816 -0.21 0.207 0.00271 0.13 -0.0552 -0.2275 3178637 Maybridge4_000514 COc1cccc(OC)c1C(=O)Nc2cc(c(Cl)cc2OC)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H09 compound treatment 0.2 -0.0122 -0.31 0.195 -0.00929 -0.44 -0.5279 -0.9848 1054040 Maybridge4_000515 CC(C)C1=NNC(=O)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H10 compound treatment 0.196 -0.0162 -0.41 0.202 -0.00229 -0.11 -0.3654 -0.8647 1253333 Maybridge4_000516 Nc1nc2c(nnn2c3ccccc13)C(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H11 compound treatment 0.211 -0.00116 -0.03 0.209 0.00471 0.22 0.1368 0.609 1700266 Maybridge4_000517 COc1ccc(CCNC(=S)NCCc2ccccc2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H12 compound treatment 0.195 -0.0172 -0.43 0.204 -2.9E-4 -0.01 -0.3164 -0.7291 3178638 Maybridge4_000518 O/N=C(\C#N)/C(=O)c1ccco1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H13 compound treatment 0.206 -0.00616 -0.16 0.194 -0.0103 -0.49 -0.454 -0.889 1672819 Maybridge4_000519 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H14 compound treatment 0.2 -0.0122 -0.31 0.202 -0.00229 -0.11 -0.2939 -0.9019 3178639 Maybridge4_000520 Fc1cc(F)c(NC(=S)N2CCOCC2)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H15 compound treatment 0.204 -0.00816 -0.21 0.207 0.00271 0.13 -0.0552 -0.2275 1546700 Maybridge4_000521 Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NN)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H16 compound treatment 0.28 0.0678 1.72 0.262 0.0577 2.73 3.142 0.975 3062598 Maybridge4_000522 Fc1cccc(NCc2cccs2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H17 compound treatment 0.201 -0.0112 -0.28 0.196 -0.00829 -0.39 -0.4766 -0.987 3178640 Maybridge4_000523 NC(=O)Nc1ccc(cc1)/C(=C/c2ccc(Cl)c(Cl)c2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H18 compound treatment 0.191 -0.0212 -0.53 0.211 0.00671 0.32 -0.1539 -0.2475 3062599 Maybridge4_000524 CN(C)C(=S)SCC(=O)c1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H19 compound treatment 0.217 0.00484 0.12 0.211 0.00671 0.32 0.3109 0.9143 1221296 Maybridge4_000525 Cc1cc(C)c2-c3[nH]c(nc3C(C)(C)Cc2c1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H20 compound treatment 0.201 -0.0112 -0.28 0.197 -0.00729 -0.34 -0.4431 -0.9951 1556252 Maybridge4_000526 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H21 compound treatment 0.195 -0.0172 -0.43 0.205 7.1E-4 0.03 -0.283 -0.6505 3062600 Maybridge4_000527 CC1CN/C(=N/S(=O)(=O)c2ccccc2)/N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H22 compound treatment 0.206 -0.00616 -0.16 0.209 0.00471 0.22 0.0474 0.1744 1621149 Maybridge4_000528 CC1CC(C)CN(C1)c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H23 mock treatment 0.199 -0.0132 -0.33 0.204 -2.9E-4 -0.01 -0.2449 -0.7357 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 H24 mock treatment 0.218 0.00584 0.15 0.196 -0.00829 -0.39 -0.1727 -0.4122 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I01 compound treatment 0.239 0.0268 0.68 0.247 0.0427 2.02 1.9076 0.8956 3062601 Maybridge4_000529 Cc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)c3CCCc31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I02 compound treatment 0.221 0.00884 0.22 0.223 0.0187 0.88 0.7835 0.8588 3178641 Maybridge4_000530 CCOC(=O)CSc1nnc(S)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I03 compound treatment 0.226 0.0138 0.35 0.226 0.0217 1.03 0.9732 0.8975 3178642 Maybridge4_000531 Cc1nc(cs1)c2cc(C#N)c(SCCNS(=O)(=O)c3ccc(cc3)C(C)(C)C)nc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I04 compound treatment 0.208 -0.00416 -0.11 0.199 -0.00529 -0.25 -0.2511 -0.9258 1202864 Maybridge4_000532 Cc1ccc(cc1)C(=O)C2C(=O)N(C(=O)N(C2=O)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I05 compound treatment 0.228 0.0158 0.4 0.235 0.0307 1.45 1.3098 0.8697 1219965 Maybridge4_000533 Cc1nn(nc1C(=O)ON2C(=O)C3C4OC(C=C4)C3C2=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I06 compound treatment 0.256 0.0438 1.11 0.266 0.0617 2.92 2.8466 0.9122 3062602 Maybridge4_000534 COc1ccc(/C=C\2/C(Oc3ccccc3C2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I07 compound treatment 0.244 0.0318 0.81 0.261 0.0567 2.68 2.4649 0.8806 1277364 Maybridge4_000535 CCOC(=O)c1c(O)c(O)c(C(=O)OCC)n1c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I08 compound treatment 0.218 0.00584 0.15 0.206 0.00171 0.08 0.1616 0.9597 1178381 Maybridge4_000536 Fc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I09 compound treatment 0.218 0.00584 0.15 0.205 7.1E-4 0.03 0.1282 0.8461 1497959 Maybridge4_000537 CC(C)C1CCC(C)CC1NC(=O)c2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I10 compound treatment 0.212 -1.56E-4 0.0 0.218 0.0137 0.65 0.4555 0.7028 1039563 Maybridge4_000538 Clc1ccc2oc(cc(=O)c2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I11 compound treatment 0.232 0.0198 0.5 0.239 0.0347 1.64 1.515 0.883 1035419 Maybridge4_000539 O=C(c1ccccc1)c2ccc(cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I12 compound treatment 0.203 -0.00916 -0.23 0.209 0.00471 0.22 -0.0063 -0.0195 3178724 Maybridge4_000540 Sc1nn(c2ccc(Cl)cc2)c(=S)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I13 compound treatment 0.198 -0.0142 -0.36 0.204 -2.9E-4 -0.01 -0.2628 -0.7337 1060199 Maybridge4_000541 CNC(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I14 compound treatment 0.2 -0.0122 -0.31 0.195 -0.00929 -0.44 -0.5279 -0.9848 3178725 Maybridge4_000542 NNC(=O)c1cc(n[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I15 compound treatment 0.208 -0.00416 -0.11 0.217 0.0127 0.6 0.3505 0.5747 1005720 Maybridge4_000543 CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I16 compound treatment 0.19 -0.0222 -0.56 0.205 7.1E-4 0.03 -0.3724 -0.6636 1587057 Maybridge4_000544 COc1ccccc1C2CCN(Cc3cccc4ccccc34)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I17 compound treatment 0.213 8.44E-4 0.02 0.199 -0.00529 -0.25 -0.1618 -0.6445 2075442 Maybridge4_000545 CN1[S+](c2ccccc2C(=O)O)c3cccc4cccc(C1=O)c34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I18 compound treatment 0.281 0.0688 1.74 0.261 0.0567 2.68 3.1264 0.9781 3178726 Maybridge4_000546 Nc1ccccc1SC(CC(=O)c2ccc(Br)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I19 compound treatment 0.192 -0.0202 -0.51 0.213 0.00871 0.41 -0.0692 -0.1056 1287387 Maybridge4_000547 OCC(O)Cn1c2ccc(Br)cc2c3cc(Br)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I20 compound treatment 0.201 -0.0112 -0.28 0.201 -0.00329 -0.16 -0.3094 -0.9607 1441014 Maybridge4_000548 OC(=O)C1(CCCC2(CCC1)C(=O)O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I21 compound treatment 0.204 -0.00816 -0.21 0.176 -0.0283 -1.34 -1.0915 -0.8066 1343250 Maybridge4_000549 O=C1C(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I22 compound treatment 0.193 -0.0192 -0.48 0.193 -0.0113 -0.53 -0.7199 -0.9988 3062641 Maybridge4_000550 OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I23 mock treatment 0.202 -0.0102 -0.26 0.195 -0.00929 -0.44 -0.4921 -0.9673 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 I24 mock treatment 0.225 0.0128 0.32 0.195 -0.00929 -0.44 -0.0809 -0.1482 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J01 compound treatment 0.212 -1.56E-4 0.0 0.218 0.0137 0.65 0.4555 0.7028 3062642 Maybridge4_000551 COC(=O)C1CCC(=O)C(C1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J02 compound treatment 0.238 0.0258 0.65 0.221 0.0167 0.79 1.0206 0.9956 1601179 Maybridge4_000552 Oc1ccc2ccccc2c1C3Nc4ccccc4-n5cccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J03 compound treatment 0.204 -0.00816 -0.21 0.195 -0.00929 -0.44 -0.4564 -0.9406 3062643 Maybridge4_000553 Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J04 compound treatment 0.201 -0.0112 -0.28 0.194 -0.0103 -0.49 -0.5434 -0.9664 3062644 Maybridge4_000554 CC(=O)Nc1s/c(=N\c2ccc(C)c(C)c2)/n(C(=O)C)c1c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J05 compound treatment 0.194 -0.0182 -0.46 0.201 -0.00329 -0.16 -0.4346 -0.8966 1342204 Maybridge4_000555 O=S(=O)(N1CCCCC1)c2ccc(NC(=S)Nc3ccc4OCOc4c3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J06 compound treatment 0.16 -0.0522 -1.32 0.177 -0.0273 -1.29 -1.8447 -0.9999 3062645 Maybridge4_000556 Clc1ccc(Cl)c(NC(=S)NC(=N)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J07 compound treatment 0.212 -1.56E-4 0.0 0.205 7.1E-4 0.03 0.0209 0.6196 3178727 Maybridge4_000557 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccc(CC3C(=O)Nc4ccccc34)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J08 compound treatment 0.224 0.0118 0.3 0.213 0.00871 0.41 0.5029 0.9878 3178728 Maybridge4_000558 CN1CCC2(C(C1)N=NN2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J09 compound treatment 0.215 0.00284 0.07 0.205 7.1E-4 0.03 0.0746 0.9398 3062646 Maybridge4_000559 Cc1cc(C)c(C(=O)Nc2cccc(c2)C(F)(F)F)c3CC(C)(C)C(=O)c31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J10 compound treatment 0.249 0.0368 0.93 0.243 0.0387 1.83 1.9526 0.9509 1734956 Maybridge4_000560 Nc1nc2c(nnn2c3ccccc13)c4ccc(Br)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J11 compound treatment 0.199 -0.0132 -0.33 0.198 -0.00629 -0.3 -0.4455 -0.9984 3178729 Maybridge4_000561 Cc1c(C)c(C)c(C(O)c2ccccc2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J12 compound treatment 0.204 -0.00816 -0.21 0.214 0.00971 0.46 0.1788 0.3552 3178730 Maybridge4_000562 COc1ccc(cc1)c2c(C#N)nnn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J13 compound treatment 0.189 -0.0232 -0.59 0.198 -0.00629 -0.3 -0.6242 -0.9507 1646858 Maybridge4_000563 CCN1C(C(CCC1=O)C(=O)O)c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J14 compound treatment 0.196 -0.0162 -0.41 0.203 -0.00129 -0.06 -0.332 -0.8038 1299644 Maybridge4_000564 Fc1cccc(NCCc2ccccn2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J15 compound treatment 0.212 -1.56E-4 0.0 0.211 0.00671 0.32 0.2215 0.6982 3062647 Maybridge4_000565 CCOC(=S)SCc1c(C)c(C)c(C)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J16 compound treatment 0.191 -0.0212 -0.53 0.202 -0.00229 -0.11 -0.4548 -0.8333 1536926 Maybridge4_000566 O=C(CC#N)NCc1cccs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J17 compound treatment 0.201 -0.0112 -0.28 0.201 -0.00329 -0.16 -0.3094 -0.9607 3178731 Maybridge4_000567 Cc1onc(c1NC(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J18 compound treatment 0.2 -0.0122 -0.31 0.205 7.1E-4 0.03 -0.1936 -0.6262 1727398 Maybridge4_000568 CCc1cccc(C(C)C)c1NS(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J19 compound treatment 0.202 -0.0102 -0.26 0.204 -2.9E-4 -0.01 -0.1913 -0.7438 3062649 Maybridge4_000569 Nn1c(nc2ccccc2c1=O)C(=O)NCc3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J20 compound treatment 0.205 -0.00716 -0.18 0.201 -0.00329 -0.16 -0.2379 -0.9972 3178732 Maybridge4_000570 CC1CCCCN1CCCNC(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J21 compound treatment 0.189 -0.0232 -0.59 0.193 -0.0113 -0.53 -0.7914 -0.9989 3062650 Maybridge4_000571 Clc1ccc(SCc2ccc(C#N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J22 compound treatment 0.201 -0.0112 -0.28 0.189 -0.0153 -0.72 -0.7106 -0.9158 3178733 Maybridge4_000572 CC1CN(CC(C)O1)c2ccc(NC(=O)c3ccco3)cc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J23 mock treatment 0.198 -0.0142 -0.36 0.203 -0.00129 -0.06 -0.2962 -0.8159 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 J24 mock treatment 0.22 0.00784 0.2 0.201 -0.00329 -0.16 0.0302 0.12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K01 compound treatment 0.237 0.0248 0.63 0.245 0.0407 1.92 1.805 0.8916 1258100 Maybridge4_000573 OC(=O)C1CC1C(=O)Nc2ccc(Oc3ccc(Cl)cc3C4CCCCC4)nc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K02 compound treatment 0.218 0.00584 0.15 0.216 0.0117 0.55 0.4959 0.8655 3062651 Maybridge4_000574 CCOC(=O)CCSc1nnc(S)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K03 compound treatment 0.255 0.0428 1.08 0.246 0.0417 1.97 2.1602 0.9602 1465836 Maybridge4_000575 Fc1ccc(COc2ccc(cc2)C(=O)CSc3ccccn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K04 compound treatment 0.203 -0.00916 -0.23 0.199 -0.00529 -0.25 -0.3405 -0.9993 1182542 Maybridge4_000576 CC1(CC2(C)CC3(C)C1)CC(C2)(C3)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K05 compound treatment 0.203 -0.00916 -0.23 0.215 0.0107 0.51 0.1943 0.349 3178734 Maybridge4_000577 OC1CCCCCCCCCCC1CCC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K06 compound treatment 0.205 -0.00716 -0.18 0.211 0.00671 0.32 0.0963 0.2639 3062652 Maybridge4_000578 CC(C)CCNC(=O)Oc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K07 compound treatment 0.195 -0.0172 -0.43 0.202 -0.00229 -0.11 -0.3833 -0.8573 3178735 Maybridge4_000579 COc1ccc(OC)c2c(=O)cc(oc12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K08 compound treatment 0.2 -0.0122 -0.31 0.209 0.00471 0.22 -0.0599 -0.1578 1674875 Maybridge4_000580 COc1ccccc1C2CCN(CC2)C(=O)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K09 compound treatment 0.212 -1.56E-4 0.0 0.208 0.00371 0.18 0.1212 0.691 3178736 Maybridge4_000581 CC1(C)C2CCC1(C)C(C2)NC(=O)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K10 compound treatment 0.204 -0.00816 -0.21 0.198 -0.00629 -0.3 -0.3561 -0.984 1672849 Maybridge4_000582 Cc1onc(c1C(=O)N2CC(C2)Oc3ccc(Cl)cc3)c4c(F)cccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K11 compound treatment 0.193 -0.0192 -0.48 0.195 -0.00929 -0.44 -0.653 -0.9988 3062653 Maybridge4_000583 Cc1cc(n[nH]c1=O)c2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K12 compound treatment 0.201 -0.0112 -0.28 0.206 0.00171 0.08 -0.1423 -0.485 3062654 Maybridge4_000584 Sc1nc(c2ccccc2)n(n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K13 compound treatment 0.191 -0.0212 -0.53 0.223 0.0187 0.88 0.2472 0.2391 1267527 Maybridge4_000585 CC(C)CCNC(=O)c1cccc2C(=O)c3ccccc3-c21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K14 compound treatment 0.206 -0.00616 -0.16 0.203 -0.00129 -0.06 -0.1532 -0.9164 3062655 Maybridge4_000586 O=C1C(CCCC1c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K15 compound treatment 0.22 0.00784 0.2 0.216 0.0117 0.55 0.5317 0.9042 3178737 Maybridge4_000587 Cc1c(cnc2ccccc12)c3nnnn3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K16 compound treatment 0.196 -0.0162 -0.41 0.21 0.00571 0.27 -0.098 -0.2001 1175626 Maybridge4_000588 Cc1ccc(cc1)C(=O)OC2CN3CCC2CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K17 compound treatment 0.2 -0.0122 -0.31 0.195 -0.00929 -0.44 -0.5279 -0.9848 3178738 Maybridge4_000589 CN1[S+](c2ccccc2C1=O)c3cccc4cccc(C(=O)O)c34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K18 compound treatment 0.237 0.0248 0.63 0.238 0.0337 1.59 1.571 0.9171 3178739 Maybridge4_000590 CC1(C)C2CCC1(C)c3nn(c(c23)C(F)(F)F)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K19 compound treatment 0.201 -0.0112 -0.28 0.189 -0.0153 -0.72 -0.7106 -0.9158 1361703 Maybridge4_000591 CCOC(Cn1c2ccccc2c3ccccc13)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K20 compound treatment 0.196 -0.0162 -0.41 0.197 -0.00729 -0.34 -0.5325 -0.9964 1031191 Maybridge4_000592 OC(=O)C1C(C2CCC1C2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K21 compound treatment 0.246 0.0338 0.86 0.207 0.00271 0.13 0.6956 0.804 1224135 Maybridge4_000593 Cn1c(nc2ccccc12)C(C#N)C(=O)c3ccccc3I 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K22 compound treatment 0.216 0.00384 0.1 0.214 0.00971 0.46 0.3933 0.8382 1062658 Maybridge4_000594 CCOC(=O)C1C(C2c3ccccc3C1c4ccccc24)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K23 mock treatment 0.198 -0.0142 -0.36 0.196 -0.00829 -0.39 -0.5302 -0.999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 K24 mock treatment 0.206 -0.00616 -0.16 0.211 0.00671 0.32 0.1142 0.3233 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L01 compound treatment 0.2 -0.0122 -0.31 0.208 0.00371 0.18 -0.0933 -0.2637 3062656 Maybridge4_000595 CCCCN(C(C)C)S(=O)(=O)c1ccc(C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L02 compound treatment 0.268 0.0558 1.41 0.273 0.0687 3.25 3.2951 0.9304 3178740 Maybridge4_000596 FC(F)(F)c1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L03 compound treatment 0.212 -1.56E-4 0.0 0.213 0.00871 0.41 0.2883 0.7003 3062657 Maybridge4_000597 O=C1NC(=O)C(=CC2CCC=CC2)C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L04 compound treatment 0.213 8.44E-4 0.02 0.21 0.00571 0.27 0.2059 0.7606 1174872 Maybridge4_000598 Fc1cccc(F)c1C(=O)Nc2cccc(NC(=O)c3c(F)cccc3F)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L05 compound treatment 0.201 -0.0112 -0.28 0.21 0.00571 0.27 -0.0086 -0.022 3178741 Maybridge4_000599 COc1ccc(CC/N=C/c2ccc3OCOc3c2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L06 compound treatment 0.216 0.00384 0.1 0.219 0.0147 0.7 0.5604 0.7982 3062658 Maybridge4_000600 FC(F)(F)c1cc(C#CCN2CCCCC2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L07 compound treatment 0.202 -0.0102 -0.26 0.202 -0.00229 -0.11 -0.2581 -0.9263 3178820 Maybridge4_000601 CC(C)NC(=S)N1CCCN2C1c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L08 compound treatment 0.212 -1.56E-4 0.0 0.2 -0.00429 -0.2 -0.1462 -0.7207 3062659 Maybridge4_000602 FC(F)(F)c1cccc(c1C(=O)OCC(=O)c2ccc(Cl)cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L09 compound treatment 0.208 -0.00416 -0.11 0.209 0.00471 0.22 0.0831 0.3377 1236762 Maybridge4_000603 S=C(Nc1ccccc1)Nc2ccccc2n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L10 compound treatment 0.213 8.44E-4 0.02 0.212 0.00771 0.36 0.2728 0.7472 3062660 Maybridge4_000604 COc1ccc(OC)c(c1)S(=O)(=O)c2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L11 compound treatment 0.199 -0.0132 -0.33 0.207 0.00271 0.13 -0.1446 -0.4058 1138158 Maybridge4_000605 COc1ccc(OCCC(=O)NN)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L12 compound treatment 0.206 -0.00616 -0.16 0.206 0.00171 0.08 -0.0529 -0.3017 3062661 Maybridge4_000606 CN(C)C(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L13 compound treatment 0.224 0.0118 0.3 0.227 0.0227 1.07 0.9709 0.8711 3178821 Maybridge4_000607 OC(Cc1ccccc1)(c2ccccc2)c3ccccc3/N=C/c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L14 compound treatment 0.221 0.00884 0.22 0.241 0.0367 1.74 1.3852 0.7917 3178822 Maybridge4_000608 Fc1cccc(N(Cc2cccnc2)C(=S)Nc3ccc(Cl)c(Cl)c3)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L15 compound treatment 0.215 0.00284 0.07 0.217 0.0127 0.6 0.4757 0.7861 3062708 Maybridge4_000609 Cc1c(C)c(C)c(CSc2ccccn2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L16 compound treatment 0.194 -0.0182 -0.46 0.209 0.00471 0.22 -0.1672 -0.3276 3062709 Maybridge4_000610 CC(C)NC(=O)NCc1c(F)cccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L17 compound treatment 0.206 -0.00616 -0.16 0.201 -0.00329 -0.16 -0.22 -1.0 3062710 Maybridge4_000611 Cc1c(C)c(C)c(C(=O)/C=N/N)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L18 compound treatment 0.236 0.0238 0.6 0.227 0.0227 1.07 1.1854 0.9628 3062711 Maybridge4_000612 CCc1cccc(C(C)C)c1NC(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L19 compound treatment 0.218 0.00584 0.15 0.211 0.00671 0.32 0.3288 0.9395 3062712 Maybridge4_000613 COc1ccc(NC(=S)NCCCC2C=NN=C2O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L20 compound treatment 0.228 0.0158 0.4 0.239 0.0347 1.64 1.4435 0.8546 3062713 Maybridge4_000614 CC(C)(C)C1=C(C#N)C(C(=C(NC(=O)NC(=O)c2c(F)cccc2Cl)O1)C#N)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L21 compound treatment 0.2 -0.0122 -0.31 0.209 0.00471 0.22 -0.0599 -0.1578 1309274 Maybridge4_000615 Cc1cc(C)c(C(=O)Nc2ccc(C)c(C)c2)c(CC(C)(C)C(=O)O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L22 compound treatment 0.198 -0.0142 -0.36 0.201 -0.00329 -0.16 -0.3631 -0.9303 3178823 Maybridge4_000616 OCC(CO)(CO)NC(=S)Nc1cc(Cl)cc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L23 mock treatment 0.204 -0.00816 -0.21 0.209 0.00471 0.22 0.0116 0.0383 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 L24 mock treatment 0.206 -0.00616 -0.16 0.208 0.00371 0.18 0.0139 0.0595 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M01 compound treatment 0.225 0.0128 0.32 0.236 0.0317 1.5 1.2896 0.8408 1443995 Maybridge4_000617 CCCc1ccc(Oc2ccc(NC(=O)C3CC3C(=O)O)cn2)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M02 compound treatment 0.212 -1.56E-4 0.0 0.199 -0.00529 -0.25 -0.1796 -0.7182 2105374 Maybridge4_000618 Oc1ccc(cc1)C(C#N)N2CCN(CC2)C(C#N)c3ccc(O)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M03 compound treatment 0.246 0.0338 0.86 0.236 0.0317 1.5 1.665 0.9646 1235908 Maybridge4_000619 Cc1nc(cs1)c2cc(C#N)c(SCCC(=O)OC(C)(C)C)nc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M04 compound treatment 0.215 0.00284 0.07 0.214 0.00971 0.46 0.3754 0.808 1332220 Maybridge4_000620 COc1ccc(cc1)C(=O)NC2(CC3CC4CC(C3)C2)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M05 compound treatment 0.203 -0.00916 -0.23 0.212 0.00771 0.36 0.094 0.2178 3178824 Maybridge4_000621 CN1C2CCC1CC(C2)NC(=O)Cc3ccccc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M06 compound treatment 0.199 -0.0132 -0.33 0.205 7.1E-4 0.03 -0.2115 -0.6326 3062715 Maybridge4_000622 CCNC(=O)Oc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M07 compound treatment 0.22 0.00784 0.2 0.22 0.0157 0.74 0.6654 0.8656 3062716 Maybridge4_000623 CN(C)/C=C/C(=O)c1c(O)cc(C)oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M08 compound treatment 0.211 -0.00116 -0.03 0.205 7.1E-4 0.03 0.0031 0.0686 1250275 Maybridge4_000624 COc1ccccc1C2CCN(CC2)C(=O)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M09 compound treatment 0.257 0.0448 1.13 0.253 0.0487 2.3 2.4299 0.9467 1731106 Maybridge4_000625 COc1ccc(Br)cc1COC(=O)C2c3ccccc3Oc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M10 compound treatment 0.2 -0.0122 -0.31 0.2 -0.00429 -0.2 -0.3607 -0.9796 1917572 Maybridge4_000626 CCOc1ccc2[nH]c(SCc3c(F)c(F)c(F)c(F)c3F)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M11 compound treatment 0.226 0.0138 0.35 0.243 0.0387 1.83 1.5415 0.8274 1003070 Maybridge4_000627 Cc1ccc(cc1)S(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M12 compound treatment 0.157 -0.0552 -1.39 0.145 -0.0593 -2.8 -2.968 -0.9481 3062717 Maybridge4_000628 CSc1nc2c(=S)[nH]c(=S)[nH]c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M13 compound treatment 0.197 -0.0152 -0.38 0.21 0.00571 0.27 -0.0801 -0.1709 3062718 Maybridge4_000629 O/N=C(/C(=N/O)/c1ccccc1)\c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M14 compound treatment 0.197 -0.0152 -0.38 0.203 -0.00129 -0.06 -0.3141 -0.8095 1781230 Maybridge4_000630 CCOC(=O)CNc1n[nH]c(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M15 compound treatment 0.208 -0.00416 -0.11 0.201 -0.00329 -0.16 -0.1843 -0.9818 3062719 Maybridge4_000631 Cc1cc(C)nc(S/C=C/C(=O)c2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M16 compound treatment 0.195 -0.0172 -0.43 0.198 -0.00629 -0.3 -0.517 -0.983 1718236 Maybridge4_000632 Cn1c(=O)cc(N2CCOCC2)c3c(=O)n(c4ccccc4)c(=O)n(c5ccccc5)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M17 compound treatment 0.201 -0.0112 -0.28 0.198 -0.00629 -0.3 -0.4097 -0.9997 3178825 Maybridge4_000633 CC(=O)NC1=NN(C(N1C(=O)C)c2cccc3ccccc23)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M18 compound treatment 0.199 -0.0132 -0.33 0.212 0.00771 0.36 0.0225 0.0456 1286292 Maybridge4_000634 O=C(NC(C(=O)c1ccccc1)n2cnccc2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M19 compound treatment 0.246 0.0338 0.86 0.28 0.0757 3.58 3.1358 0.8521 1171458 Maybridge4_000635 OC(COCc1ccccc1)Cn2c3ccccc3c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M20 compound treatment 0.202 -0.0102 -0.26 0.193 -0.0113 -0.53 -0.559 -0.9438 3062720 Maybridge4_000636 C/S(=N\S(=O)(=O)c1ccc(C)cc1)/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M21 compound treatment 0.204 -0.00816 -0.21 0.193 -0.0113 -0.53 -0.5232 -0.9144 1311339 Maybridge4_000637 O=C(C(C#N)c1nc2ccccc2[nH]1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M22 compound treatment 0.198 -0.0142 -0.36 0.202 -0.00229 -0.11 -0.3296 -0.8816 1645478 Maybridge4_000638 COC(=O)C1C([C@H]2c3ccccc3[C@@H]1c4ccccc24)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M23 mock treatment 0.202 -0.0102 -0.26 0.193 -0.0113 -0.53 -0.559 -0.9438 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 M24 mock treatment 0.213 8.44E-4 0.02 0.21 0.00571 0.27 0.2059 0.7606 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N01 compound treatment 0.215 0.00284 0.07 0.22 0.0157 0.74 0.576 0.772 1273203 Maybridge4_000639 CN(C)CC1(CC(=O)O)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N02 compound treatment 0.203 -0.00916 -0.23 0.197 -0.00729 -0.34 -0.4074 -0.9813 3178826 Maybridge4_000640 NN/C(=N/S(=O)(=O)c1ccccc1)/N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N03 compound treatment 0.226 0.0138 0.35 0.204 -2.9E-4 -0.01 0.2378 0.6789 3062722 Maybridge4_000641 O=C1NC(=O)C(=C/C=C/c2ccccc2)C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N04 compound treatment 0.198 -0.0142 -0.36 0.2 -0.00429 -0.2 -0.3965 -0.9638 1678177 Maybridge4_000642 COc1cccc(OC)c1C(=O)Nc2ccccc2NC(=O)c3c(OC)cccc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N05 compound treatment 0.191 -0.0212 -0.53 0.208 0.00371 0.18 -0.2542 -0.4516 1073885 Maybridge4_000643 CCOc1ccc(CCC(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N06 compound treatment 0.202 -0.0102 -0.26 0.216 0.0117 0.55 0.2099 0.3439 3178827 Maybridge4_000644 CS/C(=N\S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N07 compound treatment 0.197 -0.0152 -0.38 0.206 0.00171 0.08 -0.2138 -0.546 3062723 Maybridge4_000645 Oc1noc(O)c1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N08 compound treatment 0.194 -0.0182 -0.46 0.203 -0.00129 -0.06 -0.3677 -0.7941 3062724 Maybridge4_000646 NC(=S)NC1CC2CC1C=C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N09 compound treatment 0.202 -0.0102 -0.26 0.205 7.1E-4 0.03 -0.1578 -0.6095 3178828 Maybridge4_000647 CCNc1cc(N)[n+](CC)c2[nH]nc(N)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N10 compound treatment 0.202 -0.0102 -0.26 0.209 0.00471 0.22 -0.0241 -0.071 1512370 Maybridge4_000648 COc1ccc(cc1CN2CCOCC2)c3cc(c4ccccc4)c(nn3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N11 compound treatment 0.205 -0.00716 -0.18 0.204 -2.9E-4 -0.01 -0.1376 -0.7586 1288584 Maybridge4_000649 S=C(NC1CC2CC1C=C2)N(CCC#N)Cc3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N12 compound treatment 0.199 -0.0132 -0.33 0.201 -0.00329 -0.16 -0.3452 -0.9401 3178829 Maybridge4_000650 CC(=O)NCc1c(F)cccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N13 compound treatment 0.246 0.0338 0.86 0.255 0.0507 2.4 2.3001 0.9037 1566685 Maybridge4_000651 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(SC)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N14 compound treatment 0.203 -0.00916 -0.23 0.202 -0.00229 -0.11 -0.2403 -0.9401 3062725 Maybridge4_000652 Fc1cccc(Cl)c1CSc2ccccc2C3=NCCCN3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N15 compound treatment 0.195 -0.0172 -0.43 0.21 0.00571 0.27 -0.1159 -0.2268 3178830 Maybridge4_000653 Cc1c(C)c(C)c(CSC2=NCCS2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N16 compound treatment 0.201 -0.0112 -0.28 0.209 0.00471 0.22 -0.042 -0.1169 3062726 Maybridge4_000654 Clc1cc(C[n+]2ccccc2)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N17 compound treatment 0.202 -0.0102 -0.26 0.2 -0.00429 -0.2 -0.325 -0.9932 3062727 Maybridge4_000655 Cn1c(S)nnc1CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N18 compound treatment 0.204 -0.00816 -0.21 0.212 0.00771 0.36 0.1119 0.2672 3178831 Maybridge4_000656 CC1CC(C)CN(C1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N19 compound treatment 0.242 0.0298 0.75 0.282 0.0777 3.67 3.1312 0.8349 3178832 Maybridge4_000657 N#Cc1cccc(CSc2nnc(SCc3cccc(C#N)c3)s2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N20 compound treatment 0.201 -0.0112 -0.28 0.221 0.0167 0.79 0.3591 0.4281 3062728 Maybridge4_000658 CC1(C)ON(C(=N1)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N21 compound treatment 0.207 -0.00516 -0.13 0.201 -0.00329 -0.16 -0.2022 -0.9961 3178833 Maybridge4_000659 CC1N=C(SCC#N)N2C(C)N=C(SCC#N)N12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N22 compound treatment 0.196 -0.0162 -0.41 0.204 -2.9E-4 -0.01 -0.2985 -0.7305 1490971 Maybridge4_000660 Nc1ccccc1C(=O)NCc2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N23 mock treatment 0.201 -0.0112 -0.28 0.194 -0.0103 -0.49 -0.5434 -0.9664 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 N24 mock treatment 0.215 0.00284 0.07 0.209 0.00471 0.22 0.2083 0.8902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O01 compound treatment 0.226 0.0138 0.35 0.216 0.0117 0.55 0.6389 0.9756 3178834 Maybridge4_000661 COc1ccccc1C2OC(=O)C[C@H]2C(=O)Oc3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O02 compound treatment 0.219 0.00684 0.17 0.215 0.0107 0.51 0.4803 0.8978 3178835 Maybridge4_000662 FC(F)(F)c1cc(NC(=S)NCCN2CCNC2=O)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O03 compound treatment 0.242 0.0298 0.75 0.233 0.0287 1.36 1.4932 0.9616 1251917 Maybridge4_000663 Cc1ccc(OC(C)(C)C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O04 compound treatment 0.209 -0.00316 -0.08 0.215 0.0107 0.51 0.3016 0.5884 3178836 Maybridge4_000664 Cc1ccccc1NC2=NCC(C)(C)S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O05 compound treatment 0.231 0.0188 0.48 0.225 0.0207 0.98 1.0291 0.9452 1342095 Maybridge4_000665 NC(=O)C1c2ccccc2Oc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O06 compound treatment 0.213 8.44E-4 0.02 0.216 0.0117 0.55 0.4065 0.7338 3178916 Maybridge4_000666 CC(C)(C)NC(=O)Oc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O07 compound treatment 0.233 0.0208 0.53 0.244 0.0397 1.88 1.7 0.8719 1101019 Maybridge4_000667 CC(C)(C)c1cc(c2oc(cc(=O)c2c1)C(=O)O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O08 compound treatment 0.215 0.00284 0.07 0.199 -0.00529 -0.25 -0.126 -0.4842 1485865 Maybridge4_000668 Clc1ccc(OC2CN(C2)C(=O)NCC=C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O09 compound treatment 0.208 -0.00416 -0.11 0.215 0.0107 0.51 0.2837 0.5486 3178917 Maybridge4_000669 O=C(Oc1ccc2ccccc2c1)C3c4ccccc4Oc5ccccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O10 compound treatment 0.214 0.00184 0.05 0.213 0.00871 0.41 0.3241 0.7822 1074403 Maybridge4_000670 C1CCC(CC1)Nc2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O11 compound treatment 0.21 -0.00216 -0.05 0.198 -0.00629 -0.3 -0.2488 -0.823 1171317 Maybridge4_000671 COc1cc(OC)cc(c1)C(C)(C)OC(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O12 compound treatment 0.221 0.00884 0.22 0.212 0.00771 0.36 0.4158 0.9725 1302360 Maybridge4_000672 OC(=O)Cc1cncc(Br)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O13 compound treatment 0.201 -0.0112 -0.28 0.218 0.0137 0.65 0.2588 0.3662 3063089 Maybridge4_000673 C/C(=N\O)/c1c(O)c2ccccc2n(C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O14 compound treatment 0.212 -1.56E-4 0.0 0.21 0.00571 0.27 0.1881 0.6967 1915396 Maybridge4_000674 CC1(C)OC2C(CO)OC(C2O1)n3cnc4c(=O)[nH]cnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O15 compound treatment 0.214 0.00184 0.05 0.209 0.00471 0.22 0.1904 0.837 1665055 Maybridge4_000675 CC(=O)OCc1ccccc1Sc2ccccc2C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O16 compound treatment 0.199 -0.0132 -0.33 0.221 0.0167 0.79 0.3234 0.3773 3063091 Maybridge4_000676 CN1C(=O)/C(=C\NCc2ccccc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O17 compound treatment 0.205 -0.00716 -0.18 0.213 0.00871 0.41 0.1632 0.3629 3178918 Maybridge4_000677 COC(=O)c1cc(=O)nc2O[C@@H]3C(O)[C@@H](CO)OC3n21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O18 compound treatment 0.205 -0.00716 -0.18 0.211 0.00671 0.32 0.0963 0.2639 1458724 Maybridge4_000678 OC(=O)CCC1(CC2CC3CC(O)(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O19 compound treatment 0.256 0.0438 1.11 0.304 0.0997 4.71 4.1168 0.8502 3178919 Maybridge4_000679 CCn1c2ccc(Cl)cc2c3cc(Cl)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O20 compound treatment 0.206 -0.00616 -0.16 0.214 0.00971 0.46 0.2145 0.4426 1547077 Maybridge4_000680 Cc1ccc(cc1)S(=O)(=O)N=S(Cc2ccccc2)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O21 compound treatment 0.204 -0.00816 -0.21 0.199 -0.00529 -0.25 -0.3227 -0.9954 3063093 Maybridge4_000681 CC(C)(C)c1ccc(=O)[nH]n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O22 compound treatment 0.183 -0.0292 -0.74 0.147 -0.0573 -2.71 -2.4363 -0.868 3178920 Maybridge4_000682 Brc1ccc(NC(=O)N2NC(=O)[C@H]([C@@H]2c3ccccc3)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O23 mock treatment 0.205 -0.00716 -0.18 0.195 -0.00929 -0.44 -0.4385 -0.9231 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 O24 mock treatment 0.221 0.00884 0.22 0.211 0.00671 0.32 0.3824 0.9854 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P01 compound treatment 0.279 0.0668 1.69 0.252 0.0477 2.26 2.7898 0.9899 3063094 Maybridge4_000683 COC(=O)/C=C/c1cn(C2OCC(CO)C2O)c(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P02 compound treatment 0.226 0.0138 0.35 0.223 0.0187 0.88 0.8729 0.9177 3178921 Maybridge4_000684 NNC(=O)CS(=O)Cc1cccc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P03 compound treatment 0.224 0.0118 0.3 0.232 0.0277 1.31 1.138 0.8469 3063095 Maybridge4_000685 O=C1NC(=O)C(=Cc2cccc3ccccc23)C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P04 compound treatment 0.233 0.0208 0.53 0.228 0.0237 1.12 1.1652 0.9408 3178922 Maybridge4_000686 O/N=C/c1ccc(o1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P05 compound treatment 0.272 0.0598 1.51 0.276 0.0717 3.39 3.4669 0.9339 1352669 Maybridge4_000687 COc1cccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P06 compound treatment 0.217 0.00484 0.12 0.224 0.0197 0.93 0.7454 0.7932 1145524 Maybridge4_000688 Clc1ccc(Cl)c(NC(=S)Nc2ccc(nc2)N3CCOCC3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P07 compound treatment 0.238 0.0258 0.65 0.246 0.0417 1.97 1.8563 0.8936 1152510 Maybridge4_000689 COc1ccc(CSC2=C(C#N)C(=O)NC3(CCCCC3)S2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P08 compound treatment 0.21 -0.00216 -0.05 0.222 0.0177 0.84 0.5534 0.6597 3063149 Maybridge4_000690 Clc1ccccc1NC(=O)CC2SC(=NC2=O)NC3CC4CC3C=C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P09 compound treatment 0.205 -0.00716 -0.18 0.204 -2.9E-4 -0.01 -0.1376 -0.7586 3178923 Maybridge4_000691 CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P10 compound treatment 0.22 0.00784 0.2 0.216 0.0117 0.55 0.5317 0.9042 3063150 Maybridge4_000692 N/C(=N\O)/CN1CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P11 compound treatment 0.224 0.0118 0.3 0.213 0.00871 0.41 0.5029 0.9878 1138088 Maybridge4_000693 S=C(NC1CC2CC1C=C2)N(CCC#N)CC3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P12 compound treatment 0.22 0.00784 0.2 0.215 0.0107 0.51 0.4982 0.9163 3063152 Maybridge4_000694 Fc1cccc(Cl)c1CSC2=NCCN2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P13 compound treatment 0.225 0.0128 0.32 0.216 0.0117 0.55 0.621 0.9677 1637772 Maybridge4_000695 Cc1onc(c1C(=O)N2CCCN3C2c4ccccc4C3=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P14 compound treatment 0.223 0.0108 0.27 0.214 0.00971 0.46 0.5184 0.9697 3063153 Maybridge4_000696 Nn1c(nc2ccccc2c1=O)C(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P15 compound treatment 0.237 0.0248 0.63 0.237 0.0327 1.55 1.5375 0.9212 1322891 Maybridge4_000697 CCOC(=O)CCc1ccc(OCc2c(C)c(C)c(C)c(C)c2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P16 compound treatment 0.217 0.00484 0.12 0.216 0.0117 0.55 0.478 0.8432 3063154 Maybridge4_000698 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NCCCN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P17 compound treatment 0.233 0.0208 0.53 0.224 0.0197 0.93 1.0315 0.9636 1180785 Maybridge4_000699 Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)C3CCC3)c2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P18 compound treatment 0.214 0.00184 0.05 0.225 0.0207 0.98 0.7252 0.7399 3063155 Maybridge4_000700 Cc1c(C)c(C)c(c(C)c1C)S(=O)(=O)NC(=N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P19 compound treatment 0.207 -0.00516 -0.13 0.214 0.00971 0.46 0.2324 0.487 3178924 Maybridge4_000701 N/C(=N\O)/Cc1nc(cs1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P20 compound treatment 0.231 0.0188 0.48 0.232 0.0277 1.31 1.2631 0.9062 3063157 Maybridge4_000702 Cc1nnsc1C(=O)NC(=O)Nc2cc(Cl)cc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P21 compound treatment 0.202 -0.0102 -0.26 0.194 -0.0103 -0.49 -0.5255 -0.9554 3178925 Maybridge4_000703 CC1(C)NN(C(=N1)S)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P22 compound treatment 0.225 0.0128 0.32 0.219 0.0147 0.7 0.7213 0.9399 3063158 Maybridge4_000704 CSc1nc(nc(SC)c1Cl)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P23 mock treatment 0.228 0.0158 0.4 0.225 0.0207 0.98 0.9755 0.9222 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2050 P24 mock treatment 0.25 0.0378 0.96 0.235 0.0307 1.45 1.7031 0.9795 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A01 compound treatment 0.247 0.0381 0.96 0.231 0.0228 1.08 1.4434 0.9984 1580862 Maybridge4_000705 CC1CC(C)CN(C1)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A02 compound treatment 0.238 0.0291 0.74 0.24 0.0318 1.5 1.5833 0.9459 3063159 Maybridge4_000706 Cc1nn(C)c(Cl)c1S(=O)(=O)Nc2ccc(C)cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A03 compound treatment 0.207 -0.00191 -0.05 0.22 0.0118 0.56 0.3606 0.6437 3178926 Maybridge4_000707 CN(C)/C=N/S(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A04 compound treatment 0.229 0.0201 0.51 0.219 0.0108 0.51 0.7205 1.0 3178927 Maybridge4_000708 Clc1ccc(NC(=S)N2CCCC2c3cccs3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A05 compound treatment 0.27 0.0611 1.54 0.281 0.0728 3.44 3.5259 0.9346 3063160 Maybridge4_000709 Cn1nccc1c2cc(F)cc(F)c2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A06 compound treatment 0.224 0.0151 0.38 0.216 0.00781 0.37 0.5308 0.9999 3178928 Maybridge4_000710 O=C(NC(=O)c1ccc(cc1)S(=O)(=O)N2CCOCC2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A07 compound treatment 0.217 0.00809 0.2 0.212 0.00381 0.18 0.2719 0.9979 3063161 Maybridge4_000711 Fc1cccc(Cl)c1COC(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A08 compound treatment 0.216 0.00709 0.18 0.221 0.0128 0.61 0.5549 0.8788 3063162 Maybridge4_000712 CN(C)/C=C/C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A09 compound treatment 0.249 0.0401 1.01 0.232 0.0238 1.13 1.5126 0.9986 1674451 Maybridge4_000713 CN(NS(=O)(=O)c1cc(C)c(F)c(C)c1)c2cccc(Cl)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A10 compound treatment 0.201 -0.00791 -0.2 0.199 -0.00919 -0.43 -0.4487 -0.9379 3063163 Maybridge4_000714 CN(C)/C=C/1\SCc2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A11 compound treatment 0.213 0.00409 0.1 0.197 -0.0112 -0.53 -0.301 -0.5582 3178929 Maybridge4_000715 Cc1onc(c1C(=O)c2ccc(F)cc2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A12 compound treatment 0.23 0.0211 0.53 0.232 0.0238 1.13 1.1729 0.9418 1518860 Maybridge4_000716 COc1cccc(OC)c1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A13 compound treatment 0.196 -0.0129 -0.33 0.2 -0.00819 -0.39 -0.5046 -0.9964 1454624 Maybridge4_000717 CC1=C(O)C(=O)OC1c2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A14 compound treatment 0.23 0.0211 0.53 0.225 0.0168 0.79 0.9389 0.9812 3178930 Maybridge4_000718 Cc1nc(COc2cc(C)c(Cl)c(C)c2Cl)cs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A15 compound treatment 0.265 0.0561 1.42 0.272 0.0638 3.02 3.1357 0.9408 3178931 Maybridge4_000719 Clc1ccc(NC(=O)C(C#N)C(=O)c2cccs2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A16 compound treatment 0.216 0.00709 0.18 0.213 0.00481 0.23 0.2875 0.9931 1203853 Maybridge4_000720 CC1N(CCc2sccc12)C(=S)NC(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A17 compound treatment 0.212 0.00309 0.08 0.212 0.00381 0.18 0.1825 0.9304 3178932 Maybridge4_000721 CSc1nc(NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)nn1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A18 compound treatment 0.23 0.0211 0.53 0.224 0.0158 0.75 0.9055 0.9863 3063213 Maybridge4_000722 FC(F)(F)c1cccc(NC(=S)C(C#N)C(=O)N2CCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A19 compound treatment 0.216 0.00709 0.18 0.214 0.00581 0.27 0.3209 0.9787 3178933 Maybridge4_000723 Cc1nn(C)c(C)c1NC(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A20 compound treatment 0.177 -0.0319 -0.81 0.173 -0.0352 -1.66 -1.7468 -0.9448 1654657 Maybridge4_000724 Brc1ccc(Nc2ncnc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A21 compound treatment 0.196 -0.0129 -0.33 0.233 0.0248 1.17 0.5985 0.4917 1162031 Maybridge4_000725 Nc1n[nH]c(NC2CCCCNC2=O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A22 compound treatment 0.222 0.0131 0.33 0.211 0.00281 0.13 0.3279 0.9194 3179020 Maybridge4_000726 C1CCN2C(=CSC2=NC1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A23 mock treatment 0.225 0.0161 0.41 0.21 0.00181 0.09 0.3481 0.8373 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 A24 mock treatment 0.256 0.0471 1.19 0.217 0.00881 0.42 1.1363 0.9009 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B01 compound treatment 0.227 0.0181 0.46 0.244 0.0358 1.69 1.5204 0.8671 1499601 Maybridge4_000727 S=C(Nc1ccccc1)Nc2ccccc2c3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B02 compound treatment 0.234 0.0251 0.63 0.227 0.0188 0.89 1.0773 0.9863 1693956 Maybridge4_000728 CSc1cc(nc(c1)c2ccc(Cl)cc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B03 compound treatment 0.216 0.00709 0.18 0.213 0.00481 0.23 0.2875 0.9931 3063216 Maybridge4_000729 CN1CNC(=NC1)SCc2ccc(C#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B04 compound treatment 0.225 0.0161 0.41 0.223 0.0148 0.7 0.7827 0.9667 3179021 Maybridge4_000730 FC(F)(F)c1ccccc1NC(=O)N/C=C/c2ccsc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B05 compound treatment 0.211 0.00209 0.05 0.208 -1.94E-4 -0.01 0.031 0.5763 1138498 Maybridge4_000731 CN(C)c1ccc(cc1)C2Nc3cc(C)ccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B06 compound treatment 0.207 -0.00191 -0.05 0.207 -0.00119 -0.06 -0.074 -0.9969 3179022 Maybridge4_000732 CC1=CC(=O)N(C1=O)c2ccn(C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B07 compound treatment 0.217 0.00809 0.2 0.208 -1.94E-4 -0.01 0.1382 0.6748 3179023 Maybridge4_000733 OC(=O)C1C(C2CC1C=C2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B08 compound treatment 0.221 0.0121 0.31 0.211 0.00281 0.13 0.31 0.9301 3063218 Maybridge4_000734 CCCc1c(cnn1c2ccccc2)c3nc(no3)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B09 compound treatment 0.214 0.00509 0.13 0.207 -0.00119 -0.06 0.0512 0.3639 3179024 Maybridge4_000735 FC(F)(F)c1cccc(NC2(CCCCCC2)C#N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B10 compound treatment 0.21 0.00109 0.03 0.213 0.00481 0.23 0.1802 0.7874 1512806 Maybridge4_000736 Cc1csc2c(ncnc12)N3CCSCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B11 compound treatment 0.203 -0.00591 -0.15 0.202 -0.00619 -0.29 -0.3126 -0.9512 1281080 Maybridge4_000737 CS(=O)(=O)N1CCCN2C1c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B12 compound treatment 0.204 -0.00491 -0.12 0.202 -0.00619 -0.29 -0.2947 -0.9269 3179025 Maybridge4_000738 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2noc(n2)C3CCc4ccccc4O3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B13 compound treatment 0.225 0.0161 0.41 0.214 0.00581 0.27 0.4818 0.9816 3063220 Maybridge4_000739 Cc1c(C)c(C)c(CSCc2n[nH]c(=S)n2c3ccc(F)cc3)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B14 compound treatment 0.229 0.0201 0.51 0.229 0.0208 0.98 1.0547 0.9527 3179026 Maybridge4_000740 Cc1csc2ncnc(Sc3ccccc3NS(=O)(=O)c4ccc(F)cc4)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B15 compound treatment 0.208 -9.06E-4 -0.02 0.207 -0.00119 -0.06 -0.0561 -0.9212 3063222 Maybridge4_000741 CS/C(=N\C(=O)c1c(Cl)cccc1Cl)/N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B16 compound treatment 0.201 -0.00791 -0.2 0.204 -0.00419 -0.2 -0.2815 -1.0 1691561 Maybridge4_000742 Cc1csc2ncnc(N3CCN(CC3)C(=S)NCC4CC4)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B17 compound treatment 0.227 0.0181 0.46 0.228 0.0198 0.94 0.9855 0.9457 1442583 Maybridge4_000743 Cc1ccc(C(=S)N)c(O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B18 compound treatment 0.208 -9.06E-4 -0.02 0.211 0.00281 0.13 0.0776 0.5765 1597708 Maybridge4_000744 COc1cc2CCNC(=O)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B19 compound treatment 0.211 0.00209 0.05 0.211 0.00281 0.13 0.1312 0.9188 3179027 Maybridge4_000745 FC(F)(F)Oc1ccc(cc1)n2c(=N)c(/N=C/c3ccc(cc3)C(F)(F)F)c(C#N)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B20 compound treatment 0.248 0.0391 0.99 0.254 0.0458 2.17 2.2301 0.9369 1614161 Maybridge4_000746 Cc1csc(NC(=O)NS(=O)(=O)c2ccc(C)cc2)c1C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B21 compound treatment 0.174 -0.0349 -0.88 0.172 -0.0362 -1.71 -1.8339 -0.9526 3179028 Maybridge4_000747 Cc1csc(NC(=O)CSc2ccc(Cl)cc2)c1C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B22 compound treatment 0.203 -0.00591 -0.15 0.208 -1.94E-4 -0.01 -0.1121 -0.749 3063278 Maybridge4_000748 NNC(=S)Nc1ccccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B23 mock treatment 0.21 0.00109 0.03 0.213 0.00481 0.23 0.1802 0.7874 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 B24 mock treatment 0.216 0.00709 0.18 0.214 0.00581 0.27 0.3209 0.9787 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C01 compound treatment 0.192 -0.0169 -0.43 0.224 0.0158 0.75 0.2261 0.2627 3179029 Maybridge4_000749 Cc1cc(C)n(Cc2c(Cl)cccc2Cl)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C02 compound treatment 0.203 -0.00591 -0.15 0.2 -0.00819 -0.39 -0.3795 -0.9141 3063279 Maybridge4_000750 CC1SCC(CS1)NC(=O)c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C03 compound treatment 0.195 -0.0139 -0.35 0.197 -0.0112 -0.53 -0.6228 -0.9803 3179030 Maybridge4_000751 CC(C)(C)n1cnnc1S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C04 compound treatment 0.201 -0.00791 -0.2 0.197 -0.0112 -0.53 -0.5155 -0.9114 3179031 Maybridge4_000752 Cc1c(cnn1c2ccc(Cl)cc2)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C05 compound treatment 0.244 0.0351 0.89 0.244 0.0358 1.69 1.8243 0.9546 3063283 Maybridge4_000753 CN(C)/C=c/1\s\c(=C\C(=O)c2cccs2)\[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C06 compound treatment 0.206 -0.00291 -0.07 0.202 -0.00619 -0.29 -0.259 -0.858 3179032 Maybridge4_000754 Fc1ccc(c2ccc(o2)c3ccnn3S(=O)(=O)c4ccc(F)cc4F)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C07 compound treatment 0.198 -0.0109 -0.28 0.202 -0.00619 -0.29 -0.402 -0.9996 3063284 Maybridge4_000755 FC(F)(F)c1cc(cc(c1)S(=O)(=O)NC(=N)N2CCSCC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C08 compound treatment 0.197 -0.0119 -0.3 0.201 -0.00719 -0.34 -0.4533 -0.9982 3179033 Maybridge4_000756 NC(=O)N/C(=N/O)/CSCc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C09 compound treatment 0.187 -0.0219 -0.55 0.183 -0.0252 -1.19 -1.2338 -0.9393 3063285 Maybridge4_000757 Fc1cc(CSc2ccc(Cl)cc2)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C10 compound treatment 0.216 0.00709 0.18 0.219 0.0108 0.51 0.488 0.9014 1433051 Maybridge4_000758 CCOC(=O)Cc1nc(N)ncc1C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C11 compound treatment 0.195 -0.0139 -0.35 0.199 -0.00919 -0.43 -0.5559 -0.9945 1461982 Maybridge4_000759 Cc1onc(c1C(O)c2ccc(F)cc2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C12 compound treatment 0.195 -0.0139 -0.35 0.197 -0.0112 -0.53 -0.6228 -0.9803 1346508 Maybridge4_000760 COc1ccc2C(NN(C)c3cccc(F)c3C#N)OC(=O)c2c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C13 compound treatment 0.2 -0.00891 -0.23 0.199 -0.00919 -0.43 -0.4665 -0.9531 3179034 Maybridge4_000761 CN(C)/C=N/C(=S)NC1CC2CC1C=C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C14 compound treatment 0.195 -0.0139 -0.35 0.197 -0.0112 -0.53 -0.6228 -0.9803 1675569 Maybridge4_000762 C(N1CC(CN(Cc2ccccc2)C1)c3nn[nH]n3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C15 compound treatment 0.19 -0.0189 -0.48 0.198 -0.0102 -0.48 -0.6787 -1.0 3063288 Maybridge4_000763 CNC(=O)n1cc(c(C)n1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C16 compound treatment 0.197 -0.0119 -0.3 0.2 -0.00819 -0.39 -0.4867 -0.9922 1260907 Maybridge4_000764 CC1N(CCc2sccc12)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C17 compound treatment 0.2 -0.00891 -0.23 0.201 -0.00719 -0.34 -0.3997 -0.98 1246781 Maybridge4_000765 CN(C)c1cccc(N(C)C)c1CNC(=O)c2ccccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C18 compound treatment 0.223 0.0141 0.36 0.229 0.0208 0.98 0.9475 0.9057 3179035 Maybridge4_000766 FC(F)(F)c1cccc(NC(=O)C(C#N)C(=S)Nc2ccccc2Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C19 compound treatment 0.194 -0.0149 -0.38 0.196 -0.0122 -0.58 -0.6741 -0.9788 3063289 Maybridge4_000767 CNC(=O)N1CCCC(Cn2cccc2)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C20 compound treatment 0.197 -0.0119 -0.3 0.201 -0.00719 -0.34 -0.4533 -0.9982 1385501 Maybridge4_000768 Cc1ccc(cc1)c2csc(=N)n2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C21 compound treatment 0.193 -0.0159 -0.4 0.191 -0.0172 -0.81 -0.8591 -0.9474 1144063 Maybridge4_000769 Clc1ccc(NC(=O)NC2CCCCNC2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C22 compound treatment 0.191 -0.0179 -0.45 0.193 -0.0152 -0.72 -0.828 -0.9752 3179036 Maybridge4_000770 CC1CN=C(N1)SCc2c(C)c(C)c(C)c(C)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C23 mock treatment 0.192 -0.0169 -0.43 0.19 -0.0182 -0.86 -0.9104 -0.9479 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 C24 mock treatment 0.206 -0.00291 -0.07 0.203 -0.00519 -0.25 -0.2256 -0.8802 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D01 compound treatment 0.215 0.00609 0.15 0.217 0.00881 0.42 0.4033 0.9086 3063290 Maybridge4_000771 CSC1=NCCN1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D02 compound treatment 0.196 -0.0129 -0.33 0.199 -0.00919 -0.43 -0.538 -0.99 3179037 Maybridge4_000772 COC(=O)c1sc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D03 compound treatment 0.212 0.00309 0.08 0.203 -0.00519 -0.25 -0.1183 -0.4591 3063291 Maybridge4_000773 Cc1ccc(Cc2nc(cs2)c3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D04 compound treatment 0.192 -0.0169 -0.43 0.195 -0.0132 -0.62 -0.7433 -0.983 3179038 Maybridge4_000774 FC(F)(F)c1cc(SC(=O)N/C=C/c2ccsc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D05 compound treatment 0.205 -0.00391 -0.1 0.204 -0.00419 -0.2 -0.21 -0.9482 1247834 Maybridge4_000775 CC(C)(C)CC(C)(C)N1CNC(=S)NC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D06 compound treatment 0.208 -9.06E-4 -0.02 0.206 -0.00219 -0.1 -0.0895 -0.843 3179039 Maybridge4_000776 Cn1cc(Br)c(n1)N2C(=O)C=CC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D07 compound treatment 0.199 -0.00991 -0.25 0.191 -0.0172 -0.81 -0.7518 -0.884 3179040 Maybridge4_000777 COc1cc(cc(OC)c1OC)C(O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D08 compound treatment 0.23 0.0211 0.53 0.231 0.0228 1.08 1.1395 0.9473 3063293 Maybridge4_000778 CCCc1nn(cc1C(=O)Nc2ccc(Cl)cc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D09 compound treatment 0.21 0.00109 0.03 0.211 0.00281 0.13 0.1134 0.8365 1432923 Maybridge4_000779 CC(NC(=O)c1c(C)onc1c2ccccc2Cl)c3ccc(C)cc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D10 compound treatment 0.216 0.00709 0.18 0.221 0.0128 0.61 0.5549 0.8788 3179041 Maybridge4_000780 FC(F)(F)c1c(cnn1c2ccc(Cl)cc2)C(=O)NCCc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D11 compound treatment 0.207 -0.00191 -0.05 0.208 -1.94E-4 -0.01 -0.0405 -0.8266 3179119 Maybridge4_000781 COc1cc(cc(OC)c1OC)C(=O)N2/C(=N/c3ccccc3Cl)/SC(=C)C2(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D12 compound treatment 0.216 0.00709 0.18 0.221 0.0128 0.61 0.5549 0.8788 3062512 Maybridge4_000782 COC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D13 compound treatment 0.209 9.38E-5 0.0 0.199 -0.00919 -0.43 -0.3056 -0.7032 1164825 Maybridge4_000783 NNC(=O)Oc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D14 compound treatment 0.198 -0.0109 -0.28 0.202 -0.00619 -0.29 -0.402 -0.9996 3179120 Maybridge4_000784 COC(=O)c1sccc1Oc2ccc(cc2NC(=O)/C=C/C(=O)O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D15 compound treatment 0.195 -0.0139 -0.35 0.199 -0.00919 -0.43 -0.5559 -0.9945 3062514 Maybridge4_000785 Clc1cccc(Cl)c1C(=O)N=C2NCCCN2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D16 compound treatment 0.205 -0.00391 -0.1 0.207 -0.00119 -0.06 -0.1097 -0.9647 3179121 Maybridge4_000786 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D17 compound treatment 0.207 -0.00191 -0.05 0.208 -1.94E-4 -0.01 -0.0405 -0.8266 3062515 Maybridge4_000787 CCOC(=O)C1=C(C)NC(=NC1c2cccs2)SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D18 compound treatment 0.208 -9.06E-4 -0.02 0.203 -0.00519 -0.25 -0.1898 -0.7698 3179122 Maybridge4_000788 CCOC(=O)c1cnc(SCc2c(C)cc(C)cc2C)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D19 compound treatment 0.199 -0.00991 -0.25 0.204 -0.00419 -0.2 -0.3173 -0.9933 1515946 Maybridge4_000789 Fc1ccc(cc1)C(=O)ON(C2C3CC4CC(C3)CC2C4)C(=O)c5ccc(F)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D20 compound treatment 0.202 -0.00691 -0.17 0.199 -0.00919 -0.43 -0.4308 -0.9197 1700551 Maybridge4_000790 COC(=O)CNS(=O)(=O)c1ccsc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D21 compound treatment 0.193 -0.0159 -0.4 0.2 -0.00819 -0.39 -0.5583 -0.9998 1564868 Maybridge4_000791 Clc1cc(Cl)cc(c1)c2nnc(o2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D22 compound treatment 0.183 -0.0259 -0.65 0.178 -0.0302 -1.43 -1.4724 -0.9376 3179123 Maybridge4_000792 COc1cc2ncnc(NCCCn3ccnc3)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D23 mock treatment 0.198 -0.0109 -0.28 0.202 -0.00619 -0.29 -0.402 -0.9996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 D24 mock treatment 0.2 -0.00891 -0.23 0.219 0.0108 0.51 0.202 0.3618 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E01 compound treatment 0.211 0.00209 0.05 0.213 0.00481 0.23 0.1981 0.8491 3062517 Maybridge4_000793 CCc1nc2ccccc2nc1CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E02 compound treatment 0.246 0.0371 0.94 0.238 0.0298 1.41 1.6595 0.9804 3179124 Maybridge4_000794 Cc1nc(S)c(C#N)c(C)c1Cc2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E03 compound treatment 0.201 -0.00791 -0.2 0.201 -0.00719 -0.34 -0.3818 -0.9679 3062519 Maybridge4_000795 Fc1cccc(CSCc2c(F)cccc2Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E04 compound treatment 0.198 -0.0109 -0.28 0.199 -0.00919 -0.43 -0.5023 -0.9759 3179125 Maybridge4_000796 CN(C)/C=N/S(=O)(=O)c1c(C)noc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E05 compound treatment 0.196 -0.0129 -0.33 0.204 -0.00419 -0.2 -0.3709 -0.9715 3062520 Maybridge4_000797 CCOc1ccccc1CCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E06 compound treatment 0.196 -0.0129 -0.33 0.19 -0.0182 -0.86 -0.8389 -0.912 3179126 Maybridge4_000798 COc1ccc(NS(=O)(=O)c2ccc(Oc3c(C#N)cccc3C#N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E07 compound treatment 0.212 0.00309 0.08 0.208 -1.94E-4 -0.01 0.0488 0.6202 3062522 Maybridge4_000799 Clc1ccc(cc1)S(=O)(=O)NC(=N)N2CCSCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E08 compound treatment 0.218 0.00909 0.23 0.209 8.06E-4 0.04 0.1895 0.8133 3179127 Maybridge4_000800 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)c2ccnc(NC(=O)Nc3ccccc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E09 compound treatment 0.238 0.0291 0.74 0.232 0.0238 1.13 1.3159 0.9788 1521882 Maybridge4_000801 Clc1ccccc1C(=O)NC(=O)OCc2cccc(Oc3ccccc3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E10 compound treatment 0.249 0.0401 1.01 0.25 0.0418 1.98 2.1143 0.9519 3179128 Maybridge4_000802 O=C(c1ccccc1)n2cc3SCc4ccccc4-c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E11 compound treatment 0.19 -0.0189 -0.48 0.2 -0.00819 -0.39 -0.6119 -0.9946 1615025 Maybridge4_000803 Fc1ccc(cc1)C(=O)CCC(=O)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E12 compound treatment 0.198 -0.0109 -0.28 0.192 -0.0162 -0.77 -0.7363 -0.9049 1276755 Maybridge4_000804 CN(n1cnc2ccsc2c1=O)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E13 compound treatment 0.208 -9.06E-4 -0.02 0.206 -0.00219 -0.1 -0.0895 -0.843 1254744 Maybridge4_000805 Clc1ccc(NC(=O)NC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E14 compound treatment 0.203 -0.00591 -0.15 0.205 -0.00319 -0.15 -0.2123 -1.0 1341148 Maybridge4_000806 O=C(Nc1ccccc1)n2nnc(n2)C3CN(Cc4ccccc4)CN(Cc5ccccc5)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E15 compound treatment 0.208 -9.06E-4 -0.02 0.205 -0.00319 -0.15 -0.123 -0.8052 1687071 Maybridge4_000807 CNC(=O)NCc1c(cccc1N(C)C)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E16 compound treatment 0.196 -0.0129 -0.33 0.203 -0.00519 -0.25 -0.4043 -0.9902 3179129 Maybridge4_000808 NC(=O)/C(=C/1\SC=C(N1Cc2ccccc2)c3ccccc3)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E17 compound treatment 0.199 -0.00991 -0.25 0.204 -0.00419 -0.2 -0.3173 -0.9933 3062558 Maybridge4_000809 CCc1cnc(/N=C/N(C)C)nc1c2c(F)cccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E18 compound treatment 0.229 0.0201 0.51 0.237 0.0288 1.36 1.3221 0.9097 3179130 Maybridge4_000810 Cc1nc(c(s1)c2ccccc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E19 compound treatment 0.196 -0.0129 -0.33 0.197 -0.0112 -0.53 -0.6049 -0.973 3062560 Maybridge4_000811 COC(CNC(=S)Nc1ccccc1Cl)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E20 compound treatment 0.195 -0.0139 -0.35 0.201 -0.00719 -0.34 -0.4891 -0.9999 1542710 Maybridge4_000812 COc1ccc(CCn2nnc3ccccc3c2=O)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E21 compound treatment 0.2 -0.00891 -0.23 0.201 -0.00719 -0.34 -0.3997 -0.98 1303354 Maybridge4_000813 CC(C)NC(=O)NC1CCCCNC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E22 compound treatment 0.181 -0.0279 -0.71 0.176 -0.0322 -1.52 -1.575 -0.9389 3062562 Maybridge4_000814 O=C(N1C(Oc2ccccc12)c3ccc4OCOc4c3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E23 mock treatment 0.2 -0.00891 -0.23 0.197 -0.0112 -0.53 -0.5334 -0.9275 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 E24 mock treatment 0.213 0.00409 0.1 0.211 0.00281 0.13 0.167 0.9925 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F01 compound treatment 0.21 0.00109 0.03 0.216 0.00781 0.37 0.2805 0.758 3179131 Maybridge4_000815 CN1CNC(=NC1)SCc2c(C)c(C)c(C)c(C)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F02 compound treatment 0.206 -0.00291 -0.07 0.208 -1.94E-4 -0.01 -0.0584 -0.7891 3062563 Maybridge4_000816 Cn1ncc(C(=O)O)c1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F03 compound treatment 0.208 -9.06E-4 -0.02 0.211 0.00281 0.13 0.0776 0.5765 3179132 Maybridge4_000817 C(SC1=NCCCN1C2CCCCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F04 compound treatment 0.215 0.00609 0.15 0.218 0.00981 0.46 0.4367 0.894 3062565 Maybridge4_000818 Cc1cc(SC(=O)N/C=C/c2ccco2)c(C)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F05 compound treatment 0.211 0.00209 0.05 0.205 -0.00319 -0.15 -0.0693 -0.4333 1151481 Maybridge4_000819 CC(=O)Nc1ccc(cc1)C2Nc3cc(C)ccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F06 compound treatment 0.206 -0.00291 -0.07 0.208 -1.94E-4 -0.01 -0.0584 -0.7891 1566379 Maybridge4_000820 O=C1CCC(=O)N1c2sc3CCCCc3c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F07 compound treatment 0.225 0.0161 0.41 0.22 0.0118 0.56 0.6824 0.9879 1625831 Maybridge4_000821 CC(C)(C)n1c(n[nH]c1=S)c2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F08 compound treatment 0.232 0.0231 0.58 0.226 0.0178 0.84 1.0081 0.984 3179133 Maybridge4_000822 CCCc1c(cnn1c2ccccc2)C(=O)Sc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F09 compound treatment 0.191 -0.0179 -0.45 0.2 -0.00819 -0.39 -0.594 -0.997 1730421 Maybridge4_000823 CC(NC(=O)c1ccccc1C(=O)NC(C)c2ccc3OCCOc3c2)c4ccc5OCCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F10 compound treatment 0.172 -0.0369 -0.93 0.182 -0.0262 -1.24 -1.5354 -0.9903 3062566 Maybridge4_000824 COC(=O)c1sccc1NN2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F11 compound treatment 0.235 0.0261 0.66 0.236 0.0278 1.31 1.396 0.9492 1672433 Maybridge4_000825 Cc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)C(C#N)c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F12 compound treatment 0.207 -0.00191 -0.05 0.205 -0.00319 -0.15 -0.1408 -0.8887 3179134 Maybridge4_000826 COC(=O)c1cnc(NN2C(=O)CCC2=O)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F13 compound treatment 0.215 0.00609 0.15 0.217 0.00881 0.42 0.4033 0.9086 3179135 Maybridge4_000827 FC(F)(F)c1cccc(NC(=S)N(CCC#N)C2CCCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F14 compound treatment 0.198 -0.0109 -0.28 0.204 -0.00419 -0.2 -0.3352 -0.9869 3062567 Maybridge4_000828 COC(=O)c1c(C)sc2c(cc(=O)[nH]c12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F15 compound treatment 0.199 -0.00991 -0.25 0.204 -0.00419 -0.2 -0.3173 -0.9933 3062568 Maybridge4_000829 Clc1cccc(Cl)c1C(=O)N=C2NCCN2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F16 compound treatment 0.212 0.00309 0.08 0.22 0.0118 0.56 0.45 0.7984 1243939 Maybridge4_000830 COC(=O)c1ccsc1NC(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F17 compound treatment 0.215 0.00609 0.15 0.211 0.00281 0.13 0.2028 0.9972 3062570 Maybridge4_000831 S=C1CCc2ccccc2N1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F18 compound treatment 0.204 -0.00491 -0.12 0.221 0.0128 0.61 0.3404 0.5508 3179136 Maybridge4_000832 COC(=O)c1sccc1Oc2ccc(cc2NC(=O)c3ccc(Cl)cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F19 compound treatment 0.207 -0.00191 -0.05 0.208 -1.94E-4 -0.01 -0.0405 -0.8266 3179137 Maybridge4_000833 FC(F)(F)Oc1ccc(NC(=O)N/C(=C(\N=C/c2ccc(Cl)cc2)/C#N)/C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F20 compound treatment 0.208 -9.06E-4 -0.02 0.205 -0.00319 -0.15 -0.123 -0.8052 1627087 Maybridge4_000834 COC(=O)c1cc(OC)c(OC)cc1NC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F21 compound treatment 0.203 -0.00591 -0.15 0.203 -0.00519 -0.25 -0.2792 -0.9716 3062571 Maybridge4_000835 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nnc(o2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F22 compound treatment 0.199 -0.00991 -0.25 0.202 -0.00619 -0.29 -0.3841 -0.997 3179138 Maybridge4_000836 COc1cc2ncnc(NCCCN3CCOCC3)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F23 mock treatment 0.212 0.00309 0.08 0.207 -0.00119 -0.06 0.0154 0.1598 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 F24 mock treatment 0.2 -0.00891 -0.23 0.216 0.00781 0.37 0.1017 0.2353 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G01 compound treatment 0.21 0.00109 0.03 0.209 8.06E-4 0.04 0.0465 0.9876 3179214 Maybridge4_000837 CC(C)(C)C(=N)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G02 compound treatment 0.2 -0.00891 -0.23 0.203 -0.00519 -0.25 -0.3328 -0.9991 1694181 Maybridge4_000838 O=C(Nc1ccccc1)Nc2ccccc2C(=O)NC3CCSC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G03 compound treatment 0.205 -0.00391 -0.1 0.214 0.00581 0.27 0.1243 0.426 3179215 Maybridge4_000839 Cc1onc(c1CSc2nncn2C(C)(C)C)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G04 compound treatment 0.209 9.38E-5 0.0 0.207 -0.00119 -0.06 -0.0382 -0.6768 3062572 Maybridge4_000840 FC(F)(F)c1cccc(c1)C(C#N)c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G05 compound treatment 0.197 -0.0119 -0.3 0.2 -0.00819 -0.39 -0.4867 -0.9922 3179216 Maybridge4_000841 CN(C)/C=C/1\CC(=C(O)C1=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G06 compound treatment 0.203 -0.00591 -0.15 0.209 8.06E-4 0.04 -0.0786 -0.5102 3062573 Maybridge4_000842 CSc1cc(nn1S(=O)(=O)c2ccc(F)cc2F)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G07 compound treatment 0.201 -0.00791 -0.2 0.201 -0.00719 -0.34 -0.3818 -0.9679 3179217 Maybridge4_000843 Fc1ccc(NC(=O)NC(=O)Cc2c(F)cccc2Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G08 compound treatment 0.258 0.0491 1.24 0.232 0.0238 1.13 1.6735 0.9988 1112281 Maybridge4_000844 Clc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G09 compound treatment 0.176 -0.0329 -0.83 0.181 -0.0272 -1.29 -1.4973 -0.9778 3179218 Maybridge4_000845 CC(C)(C)c1nc(NC(=N)N)sc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G10 compound treatment 0.202 -0.00691 -0.17 0.207 -0.00119 -0.06 -0.1634 -0.8903 1361037 Maybridge4_000846 N#CC1CN(Cc2cccs2)CN(Cc3cccs3)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G11 compound treatment 0.205 -0.00391 -0.1 0.204 -0.00419 -0.2 -0.21 -0.9482 3062574 Maybridge4_000847 CSCC(CSC)OC(=O)c1c(C)onc1c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G12 compound treatment 0.208 -9.06E-4 -0.02 0.214 0.00581 0.27 0.1779 0.6458 3179219 Maybridge4_000848 CN(n1cnc2ccsc2c1=O)S(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G13 compound treatment 0.213 0.00409 0.1 0.214 0.00581 0.27 0.2673 0.9111 3179220 Maybridge4_000849 CN(C)/C=N/C1=C(C(=O)c2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G14 compound treatment 0.211 0.00209 0.05 0.204 -0.00419 -0.2 -0.1027 -0.5007 3062606 Maybridge4_000850 CC1N(CCc2sccc12)C(=O)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G15 compound treatment 0.203 -0.00591 -0.15 0.203 -0.00519 -0.25 -0.2792 -0.9716 1282646 Maybridge4_000851 CN(C(=O)Nc1ccc(Cl)cc1)n2cnc3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G16 compound treatment 0.198 -0.0109 -0.28 0.2 -0.00819 -0.39 -0.4689 -0.9861 3179221 Maybridge4_000852 CCOC(=O)/C(=C/1\SC=C(N1c2c(C)cccc2C)c3ccccc3)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G17 compound treatment 0.198 -0.0109 -0.28 0.206 -0.00219 -0.1 -0.2683 -0.9108 3062608 Maybridge4_000853 CNC(=O)n1cc(C)c(n1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G18 compound treatment 0.196 -0.0129 -0.33 0.199 -0.00919 -0.43 -0.538 -0.99 1645665 Maybridge4_000854 Cc1ccc(cc1C)c2nn(CCO)c(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G19 compound treatment 0.205 -0.00391 -0.1 0.198 -0.0102 -0.48 -0.4106 -0.8347 1361478 Maybridge4_000855 Cc1nn(C)c(C)c1Nc2nc(N)n[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G20 compound treatment 0.187 -0.0219 -0.55 0.196 -0.0122 -0.58 -0.7992 -0.9998 3179222 Maybridge4_000856 CC1CN(CC(C)O1)C(=N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G21 compound treatment 0.2 -0.00891 -0.23 0.195 -0.0132 -0.62 -0.6002 -0.9052 3062610 Maybridge4_000857 Clc1ccc(SS(=O)(=O)CS(=O)(=O)Sc2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G22 compound treatment 0.195 -0.0139 -0.35 0.203 -0.00519 -0.25 -0.4222 -0.9846 3179223 Maybridge4_000858 Clc1ccc(cc1Cl)C2Nc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G23 mock treatment 0.195 -0.0139 -0.35 0.194 -0.0142 -0.67 -0.7231 -0.9545 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 G24 mock treatment 0.209 9.38E-5 0.0 0.206 -0.00219 -0.1 -0.0716 -0.6908 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H01 compound treatment 0.208 -9.06E-4 -0.02 0.213 0.00481 0.23 0.1445 0.6326 3062611 Maybridge4_000859 CCN1CNC(=NC1)SCc2c(C)c(C)c(C)c(C)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H02 compound treatment 0.212 0.00309 0.08 0.219 0.0108 0.51 0.4165 0.806 3179224 Maybridge4_000860 CCOC(=O)c1sc(SC)nc1NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H03 compound treatment 0.201 -0.00791 -0.2 0.199 -0.00919 -0.43 -0.4487 -0.9379 1702677 Maybridge4_000861 COc1ccc(CCNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H04 compound treatment 0.226 0.0171 0.43 0.214 0.00581 0.27 0.4997 0.976 1349117 Maybridge4_000862 CCOC(=O)c1cnn(C)c1NS(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H05 compound treatment 0.202 -0.00691 -0.17 0.199 -0.00919 -0.43 -0.4308 -0.9197 3179225 Maybridge4_000863 COc1ccc(C/N=C/c2ccc(NC(=O)C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H06 compound treatment 0.231 0.0221 0.56 0.232 0.0238 1.13 1.1908 0.9478 3062612 Maybridge4_000864 FC(F)(F)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)C=CC3=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H07 compound treatment 0.21 0.00109 0.03 0.209 8.06E-4 0.04 0.0465 0.9876 1216743 Maybridge4_000865 Clc1ccc(cc1)C(=C)NCc2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H08 compound treatment 0.221 0.0121 0.31 0.244 0.0358 1.69 1.4131 0.8215 3062613 Maybridge4_000866 CSc1cc(nn1S(=O)(=O)c2ccc(C)cc2)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H09 compound treatment 0.2 -0.00891 -0.23 0.2 -0.00819 -0.39 -0.4331 -0.9667 1649762 Maybridge4_000867 CC1C(OCCN1C(=O)CCN2C(=O)c3ccccc3C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H10 compound treatment 0.205 -0.00391 -0.1 0.211 0.00281 0.13 0.024 0.145 3062614 Maybridge4_000868 COC(=O)c1scc(C)c1NN2C(=O)C=C(C)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H11 compound treatment 0.238 0.0291 0.74 0.243 0.0348 1.65 1.6836 0.9341 1683075 Maybridge4_000869 CC1CC(CC(C)(C)C1)N(CCC#N)S(=O)(=O)c2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H12 compound treatment 0.213 0.00409 0.1 0.214 0.00581 0.27 0.2673 0.9111 3062615 Maybridge4_000870 COC(=O)c1sc2cc(sc2c1C)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H13 compound treatment 0.219 0.0101 0.26 0.203 -0.00519 -0.25 0.0068 0.0193 3179226 Maybridge4_000871 Cc1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H14 compound treatment 0.206 -0.00291 -0.07 0.199 -0.00919 -0.43 -0.3593 -0.8151 3062616 Maybridge4_000872 COC(=O)c1cc2c(nn(C)c2s1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H15 compound treatment 0.204 -0.00491 -0.12 0.208 -1.94E-4 -0.01 -0.0942 -0.7572 3179227 Maybridge4_000873 COc1ccc(cc1)c2c(N)nc(nc2SC)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H16 compound treatment 0.204 -0.00491 -0.12 0.211 0.00281 0.13 0.0061 0.0336 3179228 Maybridge4_000874 CC(=O)N(c1ccc(cc1)C(F)(F)F)S(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H17 compound treatment 0.169 -0.0399 -1.01 0.175 -0.0332 -1.57 -1.823 -0.9772 1612694 Maybridge4_000875 Nc1nc2Oc3ccc(Br)cc3C4C(C#N)C(O)(Nc(c1C#N)c42)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H18 compound treatment 0.196 -0.0129 -0.33 0.195 -0.0132 -0.62 -0.6718 -0.9543 1678485 Maybridge4_000876 Cn1nccc1NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H19 compound treatment 0.191 -0.0179 -0.45 0.193 -0.0152 -0.72 -0.828 -0.9752 3062617 Maybridge4_000877 CC(C)/N=C/c1ccc(cc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H20 compound treatment 0.199 -0.00991 -0.25 0.197 -0.0112 -0.53 -0.5513 -0.9416 3179229 Maybridge4_000878 Cn1nccc1NC(=O)/C=C/C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H21 compound treatment 0.195 -0.0139 -0.35 0.2 -0.00819 -0.39 -0.5225 -0.9988 3062618 Maybridge4_000879 Cn1ccc(NC(=O)NC(=O)c2c(F)cccc2F)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H22 compound treatment 0.202 -0.00691 -0.17 0.203 -0.00519 -0.25 -0.2971 -0.9861 1656689 Maybridge4_000880 OCCNc1ncnc2sc3CCCCc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H23 mock treatment 0.198 -0.0109 -0.28 0.194 -0.0142 -0.67 -0.6694 -0.9228 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 H24 mock treatment 0.212 0.00309 0.08 0.211 0.00281 0.13 0.1491 0.9682 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I01 compound treatment 0.219 0.0101 0.26 0.22 0.0118 0.56 0.5751 0.9371 3062619 Maybridge4_000881 Cc1n[nH]c(C)c1Cc2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I02 compound treatment 0.207 -0.00191 -0.05 0.207 -0.00119 -0.06 -0.074 -0.9969 1705532 Maybridge4_000882 O=C(Nc1ccccc1)N2CCCC2c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I03 compound treatment 0.217 0.00809 0.2 0.213 0.00481 0.23 0.3054 0.9986 3062620 Maybridge4_000883 Nc1ccccc1C2C=NNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I04 compound treatment 0.229 0.0201 0.51 0.224 0.0158 0.75 0.8876 0.9823 3179230 Maybridge4_000884 Fc1c(COC(=O)c2ccccc2)cccc1COC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I05 compound treatment 0.168 -0.0409 -1.03 0.194 -0.0142 -0.67 -1.2058 -0.9781 3062621 Maybridge4_000885 CSC(=S)N(C)/N=C/c1cc(Cl)cc(Cl)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I06 compound treatment 0.227 0.0181 0.46 0.226 0.0178 0.84 0.9187 0.9589 3179231 Maybridge4_000886 Cc1nc(NC(=N)NC(=O)Nc2ccc(Cl)cc2)sc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I07 compound treatment 0.222 0.0131 0.33 0.221 0.0128 0.61 0.6622 0.9597 3062622 Maybridge4_000887 Fc1ccccc1C(=O)Oc2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I08 compound treatment 0.225 0.0161 0.41 0.21 0.00181 0.09 0.3481 0.8373 3179232 Maybridge4_000888 Clc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I09 compound treatment 0.236 0.0271 0.69 0.227 0.0188 0.89 1.113 0.9917 1166421 Maybridge4_000889 Fc1cc(CSc2nc3ccccc3s2)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I10 compound treatment 0.24 0.0311 0.79 0.234 0.0258 1.22 1.4185 0.9774 1473503 Maybridge4_000890 OC(=O)C1(CN(CCc2ccc(Cl)cc2)CN(CCc3ccc(Cl)cc3)C1)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I11 compound treatment 0.201 -0.00791 -0.2 0.202 -0.00619 -0.29 -0.3484 -0.9827 3179233 Maybridge4_000891 FC(F)(F)c1cc(NC(=O)C2(CC3CC4CC(C3)C2)C4)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I12 compound treatment 0.197 -0.0119 -0.3 0.202 -0.00619 -0.29 -0.4199 -0.9999 3062667 Maybridge4_000892 COc1cccc(OC)c1SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I13 compound treatment 0.197 -0.0119 -0.3 0.205 -0.00319 -0.15 -0.3196 -0.9491 3062668 Maybridge4_000893 C/C(=N\O)/Cc1ncn(n1)c2cc(C)on2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I14 compound treatment 0.2 -0.00891 -0.23 0.203 -0.00519 -0.25 -0.3328 -0.9991 3179234 Maybridge4_000894 Clc1ccc(/C=N/N2CCOCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I15 compound treatment 0.193 -0.0159 -0.4 0.195 -0.0132 -0.62 -0.7254 -0.9775 3062670 Maybridge4_000895 OCCCc1cc(n[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I16 compound treatment 0.199 -0.00991 -0.25 0.202 -0.00619 -0.29 -0.3841 -0.997 3179329 Maybridge4_000896 O=C(CC#N)Nc1ccncc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I17 compound treatment 0.235 0.0261 0.66 0.234 0.0258 1.22 1.3291 0.9583 3062671 Maybridge4_000897 CN(C)/C=C/C(=O)c1nnn(c1C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I18 compound treatment 0.209 9.38E-5 0.0 0.207 -0.00119 -0.06 -0.0382 -0.6768 1670735 Maybridge4_000898 OCCn1nc(c2ccc(F)cc2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I19 compound treatment 0.191 -0.0179 -0.45 0.199 -0.00919 -0.43 -0.6274 -0.9998 3179330 Maybridge4_000899 Cc1onc(c1NC(=O)NC2CCSC2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I20 compound treatment 0.202 -0.00691 -0.17 0.205 -0.00319 -0.15 -0.2302 -0.9974 3062672 Maybridge4_000900 CSC1=NNC(N1)c2ccc(cc2)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I21 compound treatment 0.201 -0.00791 -0.2 0.203 -0.00519 -0.25 -0.315 -0.9948 3062673 Maybridge4_000901 CSc1nc(/N=C/N(C)C)nn1CCC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I22 compound treatment 0.209 9.38E-5 0.0 0.21 0.00181 0.09 0.0621 0.7265 1639939 Maybridge4_000902 Cc1ccc(cc1)S(=O)(=O)N2C(Oc3ccccc23)c4ccc(Cl)c(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I23 mock treatment 0.201 -0.00791 -0.2 0.199 -0.00919 -0.43 -0.4487 -0.9379 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 I24 mock treatment 0.209 9.38E-5 0.0 0.225 0.0168 0.79 0.5635 0.7092 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J01 compound treatment 0.212 0.00309 0.08 0.212 0.00381 0.18 0.1825 0.9304 3062674 Maybridge4_000903 CCN1CNC(=NC1)SCc2cccc(C#N)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J02 compound treatment 0.2 -0.00891 -0.23 0.204 -0.00419 -0.2 -0.2994 -0.998 3179331 Maybridge4_000904 CCCc1c(cnn1C)C(=O)Nc2cc(F)ccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J03 compound treatment 0.205 -0.00391 -0.1 0.205 -0.00319 -0.15 -0.1766 -0.9788 3179332 Maybridge4_000905 CC(O)CN1CNC(=NC1)SCc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J04 compound treatment 0.199 -0.00991 -0.25 0.2 -0.00819 -0.39 -0.451 -0.9777 3062676 Maybridge4_000906 COC(=O)c1sc(cc1NC(=O)C(F)(F)F)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J05 compound treatment 0.206 -0.00291 -0.07 0.206 -0.00219 -0.1 -0.1253 -0.9858 3179333 Maybridge4_000907 OCCN1CNC(=NC1)SCc2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J06 compound treatment 0.201 -0.00791 -0.2 0.209 8.06E-4 0.04 -0.1144 -0.5621 3062677 Maybridge4_000908 COC(=O)c1scc(C)c1S(=O)(=O)Nc2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J07 compound treatment 0.207 -0.00191 -0.05 0.196 -0.0122 -0.58 -0.4417 -0.7636 1718232 Maybridge4_000909 O=c1n2CCN(Cc3ccccc3)c2nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J08 compound treatment 0.207 -0.00191 -0.05 0.205 -0.00319 -0.15 -0.1408 -0.8887 3062678 Maybridge4_000910 CCOC(=O)c1c[nH]c(=S)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J09 compound treatment 0.198 -0.0109 -0.28 0.204 -0.00419 -0.2 -0.3352 -0.9869 3179334 Maybridge4_000911 Cc1cc2ccccc2c(/N=C/c3cc(Br)cc(Br)c3O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J10 compound treatment 0.194 -0.0149 -0.38 0.201 -0.00719 -0.34 -0.5069 -0.9987 1179240 Maybridge4_000912 COc1ccc(cc1)c2cc(N)nc(N)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J11 compound treatment 0.194 -0.0149 -0.38 0.197 -0.0112 -0.53 -0.6407 -0.9862 1730849 Maybridge4_000913 Cc1ccc(cc1)S(=O)(=O)N(CCC#N)CC2CCCO2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J12 compound treatment 0.221 0.0121 0.31 0.229 0.0208 0.98 0.9117 0.8851 3062679 Maybridge4_000914 COC(=O)c1cnc(Nc2ccccc2)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J13 compound treatment 0.185 -0.0239 -0.6 0.187 -0.0212 -1.0 -1.1358 -0.9707 3179335 Maybridge4_000915 CC(C)c1ccc(NC(=S)Nc2cccc(c2)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J14 compound treatment 0.205 -0.00391 -0.1 0.208 -1.94E-4 -0.01 -0.0763 -0.7693 1398467 Maybridge4_000916 COC(=O)c1sccc1S(=O)(=O)N2CCN(CC2)c3ncnc4c(C)csc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J15 compound treatment 0.204 -0.00491 -0.12 0.202 -0.00619 -0.29 -0.2947 -0.9269 3062680 Maybridge4_000917 COC(=O)c1ccc(/N=C/N(C)C)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J16 compound treatment 0.196 -0.0129 -0.33 0.203 -0.00519 -0.25 -0.4043 -0.9902 1273229 Maybridge4_000918 COC(=O)c1ccsc1N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J17 compound treatment 0.212 0.00309 0.08 0.209 8.06E-4 0.04 0.0823 0.9454 1150677 Maybridge4_000919 COc1ccc2Oc3nc(N)c(C#N)c(N)c3C(C(C#N)C#N)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J18 compound treatment 0.228 0.0191 0.48 0.221 0.0128 0.61 0.7694 0.9937 3179336 Maybridge4_000920 COC(=O)c1sccc1Oc2ccc(cc2NC(=O)c3ccccc3OC)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J19 compound treatment 0.19 -0.0189 -0.48 0.188 -0.0202 -0.95 -1.013 -0.9489 3062681 Maybridge4_000921 C1CC1/N=C/c2ccc(cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J20 compound treatment 0.21 0.00109 0.03 0.211 0.00281 0.13 0.1134 0.8365 1209715 Maybridge4_000922 COc1cc(C(=O)NN)c(cc1OC)n2c(C)ccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J21 compound treatment 0.214 0.00509 0.13 0.225 0.0168 0.79 0.6529 0.8111 3179337 Maybridge4_000923 Cc1cc(c(Cl)cc1Cl)S(=O)(=O)Nc2ccsc2C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J22 compound treatment 0.2 -0.00891 -0.23 0.199 -0.00919 -0.43 -0.4665 -0.9531 3062682 Maybridge4_000924 Cn1nccc1NC(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J23 mock treatment 0.195 -0.0139 -0.35 0.192 -0.0162 -0.77 -0.7899 -0.9377 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 J24 mock treatment 0.203 -0.00591 -0.15 0.209 8.06E-4 0.04 -0.0786 -0.5102 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K01 compound treatment 0.21 0.00109 0.03 0.227 0.0188 0.89 0.6482 0.7287 3179338 Maybridge4_000925 CN(C)/C=N/S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K02 compound treatment 0.211 0.00209 0.05 0.21 0.00181 0.09 0.0978 0.9736 1131158 Maybridge4_000926 O=S(=O)(N1CCCC1c2cccs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K03 compound treatment 0.202 -0.00691 -0.17 0.208 -1.94E-4 -0.01 -0.1299 -0.7431 1673268 Maybridge4_000927 COc1ccc(CCn2cnn3c(=O)c4ccccc4nc3c2=O)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K04 compound treatment 0.198 -0.0109 -0.28 0.2 -0.00819 -0.39 -0.4689 -0.9861 3062684 Maybridge4_000928 Clc1ccc(Sc2c(C#N)cccc2C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K05 compound treatment 0.199 -0.00991 -0.25 0.209 8.06E-4 0.04 -0.1501 -0.5926 3179339 Maybridge4_000929 Cc1onc(c1C(=O)NC(=N)N2CCCC2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K06 compound treatment 0.196 -0.0129 -0.33 0.212 0.00381 0.18 -0.1035 -0.2777 3062686 Maybridge4_000930 NC(=O)N/C(=N\O)/CSc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K07 compound treatment 0.186 -0.0229 -0.58 0.196 -0.0122 -0.58 -0.8171 -1.0 3179340 Maybridge4_000931 Clc1ccc(SCC(=N)NS(=O)(=O)c2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K08 compound treatment 0.228 0.0191 0.48 0.23 0.0218 1.03 1.0703 0.9402 3179341 Maybridge4_000932 CCN(S(=O)(=O)c1ccc(F)cc1)S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K09 compound treatment 0.199 -0.00991 -0.25 0.199 -0.00919 -0.43 -0.4844 -0.9657 3062687 Maybridge4_000933 CS(=O)(=O)Cc1cc(F)cc2COCOc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K10 compound treatment 0.27 0.0611 1.54 0.265 0.0568 2.69 2.9911 0.9655 1659719 Maybridge4_000934 Fc1cccc(Cl)c1CSC2=CC(=O)CC(C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K11 compound treatment 0.239 0.0301 0.76 0.219 0.0108 0.51 0.8992 0.9812 3179342 Maybridge4_000935 Cc1c(C)c(C)c(C#CCOC2CCCCO2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K12 compound treatment 0.197 -0.0119 -0.3 0.201 -0.00719 -0.34 -0.4533 -0.9982 3179343 Maybridge4_000936 COc1cccc(OC)c1C(=O)c2cc[n+](C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K13 compound treatment 0.232 0.0231 0.58 0.242 0.0338 1.6 1.5429 0.9068 3062688 Maybridge4_000937 N#Cc1c(oc(c1c2ccc(C#N)cc2)n3cccc3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K14 compound treatment 0.205 -0.00391 -0.1 0.206 -0.00219 -0.1 -0.1432 -0.9997 3179344 Maybridge4_000938 Clc1ccc(/C=N/N2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K15 compound treatment 0.185 -0.0239 -0.6 0.187 -0.0212 -1.0 -1.1358 -0.9707 3062689 Maybridge4_000939 CN(C)/C=N/c1c(cnn1C)c2nc(cs2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K16 compound treatment 0.191 -0.0179 -0.45 0.196 -0.0122 -0.58 -0.7277 -0.9929 1505900 Maybridge4_000940 Clc1ccc(Cl)c(c1)S(=O)(=O)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K17 compound treatment 0.203 -0.00591 -0.15 0.204 -0.00419 -0.2 -0.2458 -0.9902 3179345 Maybridge4_000941 CN(C1CC2CC1C=C2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K18 compound treatment 0.155 -0.0539 -1.36 0.158 -0.0502 -2.37 -2.6416 -0.9653 1333053 Maybridge4_000942 N1C(Nc2ccccc12)c3c[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K19 compound treatment 0.195 -0.0139 -0.35 0.204 -0.00419 -0.2 -0.3888 -0.9632 3062581 Maybridge4_000943 CC(C)(C)c1cc2N=CN3CCN=C3n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K20 compound treatment 0.258 0.0491 1.24 0.242 0.0338 1.6 2.0077 0.9922 3179346 Maybridge4_000944 CN(CCC#N)c1ccc(/C=C/2\CC/C(=C\c3ccc(cc3)N(C)CCC#N)/C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K21 compound treatment 0.195 -0.0139 -0.35 0.2 -0.00819 -0.39 -0.5225 -0.9988 3062583 Maybridge4_000945 CC1SCC(CS1)NC(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K22 compound treatment 0.243 0.0341 0.86 0.216 0.00781 0.37 0.8705 0.9283 3179347 Maybridge4_000946 COc1ccc(cc1)C2Nc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K23 mock treatment 0.198 -0.0109 -0.28 0.193 -0.0152 -0.72 -0.7029 -0.9136 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 K24 mock treatment 0.204 -0.00491 -0.12 0.21 0.00181 0.09 -0.0273 -0.1815 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L01 compound treatment 0.202 -0.00691 -0.17 0.212 0.00381 0.18 0.0038 0.015 3062584 Maybridge4_000947 CN1CNC(=NC1)SCc2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L02 compound treatment 0.21 0.00109 0.03 0.207 -0.00119 -0.06 -0.0203 -0.3238 3179348 Maybridge4_000948 Cn1cc(NC(=O)Nc2ccc(cc2)C(F)(F)F)c(n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L03 compound treatment 0.202 -0.00691 -0.17 0.205 -0.00319 -0.15 -0.2302 -0.9974 3062585 Maybridge4_000949 CN(C)/N=C(\N)/c1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L04 compound treatment 0.205 -0.00391 -0.1 0.206 -0.00219 -0.1 -0.1432 -0.9997 3179349 Maybridge4_000950 NC(=O)c1sc(cc1NC(=O)c2cccs2)c3ccsc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L05 compound treatment 0.202 -0.00691 -0.17 0.201 -0.00719 -0.34 -0.3639 -0.952 3062586 Maybridge4_000951 CSC1=NCN(CCCO)CN1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L06 compound treatment 0.201 -0.00791 -0.2 0.211 0.00281 0.13 -0.0475 -0.1981 3179350 Maybridge4_000952 FC(F)(F)c1cc(=O)oc2cc(ccc12)N3C(=O)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L07 compound treatment 0.208 -9.06E-4 -0.02 0.205 -0.00319 -0.15 -0.123 -0.8052 3062588 Maybridge4_000953 Brc1ccc(CSC2=Nc3ccccc3C(=O)NN2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L08 compound treatment 0.218 0.00909 0.23 0.21 0.00181 0.09 0.223 0.9091 3179351 Maybridge4_000954 COc1ccc(CC(=O)n2nc(cc2SC)c3ccc(F)cc3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L09 compound treatment 0.271 0.0621 1.57 0.271 0.0628 2.97 3.2095 0.9556 3062590 Maybridge4_000955 COc1ccc(cc1OC)c2sc(/N=C/c3cccs3)c(C#N)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L10 compound treatment 0.199 -0.00991 -0.25 0.206 -0.00219 -0.1 -0.2504 -0.9238 3179352 Maybridge4_000956 COC(=O)c1cnc(nc1C(F)(F)F)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L11 compound treatment 0.206 -0.00291 -0.07 0.206 -0.00219 -0.1 -0.1253 -0.9858 1310115 Maybridge4_000957 N#CCc1ccc(NC2(CCCCC2)C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L12 compound treatment 0.242 0.0331 0.84 0.241 0.0328 1.55 1.6883 0.9581 3062591 Maybridge4_000958 FC(F)(F)c1nc(Sc2ccc(Cl)cc2)ncc1C(=O)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L13 compound treatment 0.21 0.00109 0.03 0.213 0.00481 0.23 0.1802 0.7874 3179450 Maybridge4_000959 CC1CN(CC(C)O1)C(=S)Nc2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L14 compound treatment 0.198 -0.0109 -0.28 0.207 -0.00119 -0.06 -0.2349 -0.8345 3179451 Maybridge4_000960 Cc1csc2c(ncnc12)N3CCN(CC3)C(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L15 compound treatment 0.198 -0.0109 -0.28 0.197 -0.0112 -0.53 -0.5691 -0.9538 3062624 Maybridge4_000961 Clc1ccc2sc(Sc3ccccc3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L16 compound treatment 0.197 -0.0119 -0.3 0.205 -0.00319 -0.15 -0.3196 -0.9491 3179452 Maybridge4_000962 C(N1CCC(CC1)Nc2ncnc3sccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L17 compound treatment 0.198 -0.0109 -0.28 0.203 -0.00519 -0.25 -0.3686 -0.9983 1533957 Maybridge4_000963 CSCCC1NC(=O)NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L18 compound treatment 0.208 -9.06E-4 -0.02 0.203 -0.00519 -0.25 -0.1898 -0.7698 3179453 Maybridge4_000964 COC(=O)c1sccc1Oc2ccc(cc2NC(=O)Nc3ccc(Cl)cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L19 compound treatment 0.208 -9.06E-4 -0.02 0.21 0.00181 0.09 0.0442 0.4997 3062627 Maybridge4_000965 CN(C)c1ccsc1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L20 compound treatment 0.198 -0.0109 -0.28 0.201 -0.00719 -0.34 -0.4354 -0.9946 3179454 Maybridge4_000966 COc1cc2ncnc(SCC(=O)NN)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L21 compound treatment 0.197 -0.0119 -0.3 0.199 -0.00919 -0.43 -0.5202 -0.9839 3062629 Maybridge4_000967 CNC(=O)c1c(C)csc1NC(=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L22 compound treatment 0.219 0.0101 0.26 0.22 0.0118 0.56 0.5751 0.9371 1534695 Maybridge4_000968 CCN(CC)c1ncnc2sc3CCCCc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L23 mock treatment 0.199 -0.00991 -0.25 0.204 -0.00419 -0.2 -0.3173 -0.9933 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 L24 mock treatment 0.217 0.00809 0.2 0.213 0.00481 0.23 0.3054 0.9986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M01 compound treatment 0.21 0.00109 0.03 0.223 0.0148 0.7 0.5145 0.7345 3062631 Maybridge4_000969 COc1ccc(OC)c(c1)S(=O)(=O)/N=C/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M02 compound treatment 0.211 0.00209 0.05 0.21 0.00181 0.09 0.0978 0.9736 3179455 Maybridge4_000970 Cc1nn(C)c2SC(=NS(=O)(=O)c12)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M03 compound treatment 0.208 -9.06E-4 -0.02 0.205 -0.00319 -0.15 -0.123 -0.8052 3062632 Maybridge4_000971 Cn1c(S)nnc1C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M04 compound treatment 0.207 -0.00191 -0.05 0.22 0.0118 0.56 0.3606 0.6437 3179456 Maybridge4_000972 FC(F)(F)c1ccc(CNC(=O)c2ccc(Cl)cc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M05 compound treatment 0.202 -0.00691 -0.17 0.207 -0.00119 -0.06 -0.1634 -0.8903 3062633 Maybridge4_000973 CC1CN(CC(C)O1)C(=N)NS(=O)(=O)c2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M06 compound treatment 0.236 0.0271 0.69 0.24 0.0318 1.5 1.5476 0.9366 1452088 Maybridge4_000974 CN(C)c1cc(oc(=O)c1Cl)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M07 compound treatment 0.266 0.0571 1.44 0.254 0.0458 2.17 2.5519 0.9806 3062634 Maybridge4_000975 Fc1cccc(Cl)c1CSC(=S)N2CCSCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M08 compound treatment 0.232 0.0231 0.58 0.227 0.0188 0.89 1.0415 0.9792 3179457 Maybridge4_000976 CN(C)/C=C/C(=O)C(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M09 compound treatment 0.206 -0.00291 -0.07 0.207 -0.00119 -0.06 -0.0919 -0.9915 3179458 Maybridge4_000977 Cc1cc(C)n(n1)C2=NCCN2S(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M10 compound treatment 0.217 0.00809 0.2 0.215 0.00681 0.32 0.3722 0.9761 1473043 Maybridge4_000978 CC(NS(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M11 compound treatment 0.232 0.0231 0.58 0.23 0.0218 1.03 1.1418 0.9638 3179459 Maybridge4_000979 Cc1ccc(C)n1c2ccsc2COC(=O)Nc3c(C)onc3c4c(F)cccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M12 compound treatment 0.198 -0.0109 -0.28 0.205 -0.00319 -0.15 -0.3017 -0.9598 3062636 Maybridge4_000980 CC(=O)n1nccc1c2nccnc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M13 compound treatment 0.191 -0.0179 -0.45 0.205 -0.00319 -0.15 -0.4269 -0.8945 3062637 Maybridge4_000981 Cc1cc(no1)n2cnc(n2)c3cnoc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M14 compound treatment 0.198 -0.0109 -0.28 0.197 -0.0112 -0.53 -0.5691 -0.9538 1215853 Maybridge4_000982 COC(=O)c1cccc(NC(=O)NC(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M15 compound treatment 0.211 0.00209 0.05 0.208 -1.94E-4 -0.01 0.031 0.5763 1711378 Maybridge4_000983 Cn1ncc(NCCc2ccncc2)c(Cl)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M16 compound treatment 0.221 0.0121 0.31 0.231 0.0228 1.08 0.9786 0.8732 1176335 Maybridge4_000984 CC1CCN(CC1)C(=O)C(C#N)C(=S)Nc2ccc(C)cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M17 compound treatment 0.207 -0.00191 -0.05 0.207 -0.00119 -0.06 -0.074 -0.9969 3179460 Maybridge4_000985 CN(C)/C=C/C(=O)c1sc(=S)n(CCc2ccc(Cl)cc2)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M18 compound treatment 0.221 0.0121 0.31 0.227 0.0188 0.89 0.8449 0.8986 1468395 Maybridge4_000986 COc1ccc(cc1OC)c2c(C)n(C)c(C)c2c3ccc(OC)c(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M19 compound treatment 0.202 -0.00691 -0.17 0.211 0.00281 0.13 -0.0297 -0.1352 3179461 Maybridge4_000987 Cc1ccc(C)n1c2ccccc2C3C=NNC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M20 compound treatment 0.203 -0.00591 -0.15 0.206 -0.00219 -0.1 -0.1789 -0.9841 1563316 Maybridge4_000988 CNc1ccccc1C(=O)NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M21 compound treatment 0.204 -0.00491 -0.12 0.203 -0.00519 -0.25 -0.2613 -0.95 3179462 Maybridge4_000989 CC1SCC(CS1)NC(=O)c2c(C)onc2c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M22 compound treatment 0.201 -0.00791 -0.2 0.2 -0.00819 -0.39 -0.4152 -0.9526 3062639 Maybridge4_000990 Cc1c(C)c(C)c(CN)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M23 mock treatment 0.201 -0.00791 -0.2 0.201 -0.00719 -0.34 -0.3818 -0.9679 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 M24 mock treatment 0.216 0.00709 0.18 0.205 -0.00319 -0.15 0.0201 0.0856 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N01 compound treatment 0.203 -0.00591 -0.15 0.217 0.00881 0.42 0.1888 0.4268 3062690 Maybridge4_000991 CSC1=NCCCN1C(=O)c2ccccc2I 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N02 compound treatment 0.202 -0.00691 -0.17 0.207 -0.00119 -0.06 -0.1634 -0.8903 3179463 Maybridge4_000992 CCOC(=O)c1cn(CC(=O)NN)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N03 compound treatment 0.21 0.00109 0.03 0.212 0.00381 0.18 0.1468 0.8063 3062691 Maybridge4_000993 CC(C)(C)N1CNC(=NC1)SCc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N04 compound treatment 0.266 0.0571 1.44 0.282 0.0738 3.49 3.4878 0.9237 3179464 Maybridge4_000994 NC(=O)c1sc(cc1NC(=O)/C=C/c2ccsc2)c3ccsc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N05 compound treatment 0.223 0.0141 0.36 0.232 0.0238 1.13 1.0477 0.8876 3179465 Maybridge4_000995 COc1cc(/C=N/N(C)C(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N06 compound treatment 0.225 0.0161 0.41 0.236 0.0278 1.31 1.2172 0.8846 3062692 Maybridge4_000996 FC(F)(F)c1c(cnn1c2ccccc2)C(=O)Sc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N07 compound treatment 0.198 -0.0109 -0.28 0.199 -0.00919 -0.43 -0.5023 -0.9759 3179466 Maybridge4_000997 Cc1ccc2N(CCCc2c1)C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N08 compound treatment 0.193 -0.0159 -0.4 0.203 -0.00519 -0.25 -0.458 -0.972 1622973 Maybridge4_000998 CC1CN(CC(C)O1)c2ncnc3c(C)csc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N09 compound treatment 0.195 -0.0139 -0.35 0.197 -0.0112 -0.53 -0.6228 -0.9803 1148536 Maybridge4_000999 COc1cc(cc(OC)c1OC)C(=O)N2CCCN3C2c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N10 compound treatment 0.205 -0.00391 -0.1 0.205 -0.00319 -0.15 -0.1766 -0.9788 3062693 Maybridge4_001000 COC(=O)c1c(C)sc2cc(sc12)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N11 compound treatment 0.213 0.00409 0.1 0.207 -0.00119 -0.06 0.0333 0.2824 1697786 Maybridge4_001001 COc1cc(cc(OC)c1OC)C(=O)N(CCC#N)C2CC(C)CC(C)(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N12 compound treatment 0.215 0.00609 0.15 0.208 -1.94E-4 -0.01 0.1025 0.6639 3062695 Maybridge4_001002 CC1CN(CC(C)O1)c2ncc(C(=O)OCC3CC3)c(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N13 compound treatment 0.201 -0.00791 -0.2 0.21 0.00181 0.09 -0.081 -0.3725 3179467 Maybridge4_001003 CC1CN(CC(C)O1)C(=S)Nc2c(C)cccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N14 compound treatment 0.182 -0.0269 -0.68 0.188 -0.0202 -0.95 -1.156 -0.9862 3179468 Maybridge4_001004 Cc1csc2ncnc(N3CCN(CC3)C(=O)Nc4ccc(OC(F)(F)F)cc4)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N15 compound treatment 0.183 -0.0259 -0.65 0.198 -0.0102 -0.48 -0.8039 -0.9886 3062698 Maybridge4_001005 CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N16 compound treatment 0.201 -0.00791 -0.2 0.205 -0.00319 -0.15 -0.2481 -0.9904 1412351 Maybridge4_001006 C1CCN(C1)c2ncnc3sccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N17 compound treatment 0.2 -0.00891 -0.23 0.201 -0.00719 -0.34 -0.3997 -0.98 3179469 Maybridge4_001007 CC(C)CC1NC(=O)N(C)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N18 compound treatment 0.199 -0.00991 -0.25 0.201 -0.00719 -0.34 -0.4176 -0.9887 1428548 Maybridge4_001008 Cn1nccc1N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N19 compound treatment 0.227 0.0181 0.46 0.228 0.0198 0.94 0.9855 0.9457 3179470 Maybridge4_001009 C/C(=N\O)/CSC(=O)c1c(C)onc1c2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N20 compound treatment 0.207 -0.00191 -0.05 0.207 -0.00119 -0.06 -0.074 -0.9969 3062700 Maybridge4_001010 CNC(=S)NCc1ccco1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N21 compound treatment 0.203 -0.00591 -0.15 0.207 -0.00119 -0.06 -0.1455 -0.9114 3179471 Maybridge4_001011 Cn1ccc(NC(=O)Nc2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N22 compound treatment 0.204 -0.00491 -0.12 0.211 0.00281 0.13 0.0061 0.0336 1103188 Maybridge4_001012 C(CNc1ncnc2sc3CCCCc3c12)CN4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N23 mock treatment 0.202 -0.00691 -0.17 0.206 -0.00219 -0.1 -0.1968 -0.969 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 N24 mock treatment 0.212 0.00309 0.08 0.221 0.0128 0.61 0.4834 0.7919 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O01 compound treatment 0.248 0.0391 0.99 0.246 0.0378 1.79 1.9627 0.961 3062702 Maybridge4_001013 CN(C)/C=N/S(=O)(=O)c1ccc(Cl)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O02 compound treatment 0.233 0.0241 0.61 0.239 0.0308 1.46 1.4605 0.9252 3179472 Maybridge4_001014 Cc1nn(C)c2SC(=NS(=O)(=O)c12)SCc3c(F)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O03 compound treatment 0.212 0.00309 0.08 0.207 -0.00119 -0.06 0.0154 0.1598 3062703 Maybridge4_001015 CN(C)/C=C/C(=O)c1cc(F)ccc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O04 compound treatment 0.21 0.00109 0.03 0.218 0.00981 0.46 0.3474 0.748 3179473 Maybridge4_001016 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)OC2CCSC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O05 compound treatment 0.217 0.00809 0.2 0.215 0.00681 0.32 0.3722 0.9761 3062704 Maybridge4_001017 CC1CN(CC(C)O1)C(=N)NS(=O)(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O06 compound treatment 0.219 0.0101 0.26 0.227 0.0188 0.89 0.8091 0.8748 3179474 Maybridge4_001018 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)c2ccn[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O07 compound treatment 0.201 -0.00791 -0.2 0.21 0.00181 0.09 -0.081 -0.3725 3179571 Maybridge4_001019 Fc1cccc(Cl)c1CCNC(=O)NC(=O)Cc2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O08 compound treatment 0.22 0.0111 0.28 0.218 0.00981 0.46 0.5261 0.971 3062705 Maybridge4_001020 FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)S(=O)(=O)n2cccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O09 compound treatment 0.217 0.00809 0.2 0.216 0.00781 0.37 0.4056 0.9613 3179572 Maybridge4_001021 CS/C(=N/S(=O)(=O)c1ccccc1)/NCCc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O10 compound treatment 0.187 -0.0219 -0.55 0.188 -0.0202 -0.95 -1.0666 -0.9665 1316388 Maybridge4_001022 Clc1ccc(cc1)S(=O)(=O)NCC2CN(Cc3ccccc3)CN(Cc4ccccc4)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O11 compound treatment 0.21 0.00109 0.03 0.199 -0.00919 -0.43 -0.2878 -0.6608 1687690 Maybridge4_001023 Clc1cc(Cl)cc(OC(=O)C2(CC3CC4CC(C3)C2)C4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O12 compound treatment 0.203 -0.00591 -0.15 0.203 -0.00519 -0.25 -0.2792 -0.9716 3063461 Maybridge4_001024 Cc1nc(CSCc2ccc(Cl)cc2Cl)cs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O13 compound treatment 0.197 -0.0119 -0.3 0.213 0.00481 0.23 -0.0522 -0.1384 1553397 Maybridge4_001025 O=C(Nc1ccccc1)OC(CSc2ccccn2)CSc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O14 compound treatment 0.208 -9.06E-4 -0.02 0.217 0.00881 0.42 0.2782 0.6672 1170892 Maybridge4_001026 COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O15 compound treatment 0.214 0.00509 0.13 0.208 -1.94E-4 -0.01 0.0846 0.6552 1387636 Maybridge4_001027 CN(C)c1cccc(N(C)C)c1CNS(=O)(=O)c2cc(C)c(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O16 compound treatment 0.219 0.0101 0.26 0.227 0.0188 0.89 0.8091 0.8748 1136580 Maybridge4_001028 Clc1ccccc1NC(=S)C(C#N)C(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O17 compound treatment 0.215 0.00609 0.15 0.216 0.00781 0.37 0.3699 0.9249 3063462 Maybridge4_001029 CN(C1CC2CC1C=C2)S(=O)(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O18 compound treatment 0.292 0.0831 2.1 0.288 0.0798 3.77 4.1532 0.9618 1238489 Maybridge4_001030 Cc1cc2NC(=O)c3ccccc3C(=Nc2cc1C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O19 compound treatment 0.217 0.00809 0.2 0.211 0.00281 0.13 0.2385 0.978 3063463 Maybridge4_001031 CN(C)/C=N/c1ccccc1C2C=NNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O20 compound treatment 0.203 -0.00591 -0.15 0.208 -1.94E-4 -0.01 -0.1121 -0.749 3179573 Maybridge4_001032 S=C1NCCN1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O21 compound treatment 0.207 -0.00191 -0.05 0.208 -1.94E-4 -0.01 -0.0405 -0.8266 1607454 Maybridge4_001033 CC1=C(N2CCOCC2)C(=NCCN1)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O22 compound treatment 0.214 0.00509 0.13 0.222 0.0138 0.65 0.5526 0.8306 1293246 Maybridge4_001034 Cc1nc2ccccc2n1C3CC(=O)N(C3=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O23 mock treatment 0.212 0.00309 0.08 0.206 -0.00219 -0.1 -0.018 -0.1387 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 O24 mock treatment 0.212 0.00309 0.08 0.242 0.0338 1.6 1.1854 0.7408 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P01 compound treatment 0.245 0.0361 0.91 0.254 0.0458 2.17 2.1765 0.9262 1354193 Maybridge4_001035 OCCN1CNC(=S)NC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P02 compound treatment 0.179 -0.0299 -0.76 0.189 -0.0192 -0.91 -1.1762 -0.9959 3179574 Maybridge4_001036 FC(F)(F)c1cc(NC(=O)N/C=C/c2ccsc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P03 compound treatment 0.215 0.00609 0.15 0.216 0.00781 0.37 0.3699 0.9249 3063464 Maybridge4_001037 C(SC1=NCN(Cc2ccccc2)CN1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P04 compound treatment 0.229 0.0201 0.51 0.216 0.00781 0.37 0.6202 0.9877 3179575 Maybridge4_001038 COC(=O)c1sccc1N2C(=O)C=C(C)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P05 compound treatment 0.212 0.00309 0.08 0.219 0.0108 0.51 0.4165 0.806 3179576 Maybridge4_001039 CN(/N=C/c1ccccn1)C(=S)Nc2ccc(C)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P06 compound treatment 0.205 -0.00391 -0.1 0.213 0.00481 0.23 0.0908 0.3666 1429512 Maybridge4_001040 CCCc1c(NC(=O)Nc2ccc(Cl)cc2Cl)cnn1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P07 compound treatment 0.222 0.0131 0.33 0.224 0.0158 0.75 0.7625 0.9329 1160255 Maybridge4_001041 N#CC1(CCCCCC1)NC(Cc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P08 compound treatment 0.212 0.00309 0.08 0.219 0.0108 0.51 0.4165 0.806 1344462 Maybridge4_001042 CC(C)Nc1ncnc2c(C)csc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P09 compound treatment 0.221 0.0121 0.31 0.22 0.0118 0.56 0.6109 0.9599 3179577 Maybridge4_001043 COc1cc(cc(OC)c1OC)C2NN=C3C2N4CCC3CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P10 compound treatment 0.231 0.0221 0.56 0.233 0.0248 1.17 1.2242 0.9425 3063465 Maybridge4_001044 FC(F)(F)c1ccc(NC(=O)C2CCc3ccccc3O2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P11 compound treatment 0.229 0.0201 0.51 0.22 0.0118 0.56 0.7539 0.9989 1463450 Maybridge4_001045 COc1cc(cc(OC)c1OC)C(=O)N(CCC#N)Cc2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P12 compound treatment 0.25 0.0411 1.04 0.25 0.0418 1.98 2.1321 0.9549 3179578 Maybridge4_001046 CSc1cc(nn1S(=O)(=O)c2cccc(c2)C(F)(F)F)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P13 compound treatment 0.193 -0.0159 -0.4 0.198 -0.0102 -0.48 -0.6251 -0.996 3063466 Maybridge4_001047 COc1cccc(NC(=S)N(CCC#N)/N=C/c2ccc3OCOc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P14 compound treatment 0.223 0.0141 0.36 0.227 0.0188 0.89 0.8806 0.9194 1234970 Maybridge4_001048 Cc1csc2ncnc(N3CCN(CC3)C(=S)Nc4ccc(F)cc4F)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P15 compound treatment 0.225 0.0161 0.41 0.228 0.0198 0.94 0.9498 0.9303 1069786 Maybridge4_001049 NNC(=O)OC1(CC2CC3CC(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P16 compound treatment 0.219 0.0101 0.26 0.224 0.0158 0.75 0.7088 0.8977 3179579 Maybridge4_001050 CCOC(=O)c1cnc(Sc2ccc(F)c(Cl)c2)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P17 compound treatment 0.224 0.0151 0.38 0.223 0.0148 0.7 0.7648 0.9593 3063467 Maybridge4_001051 Sc1nc(ccc1C#N)c2ccc3OCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P18 compound treatment 0.212 0.00309 0.08 0.216 0.00781 0.37 0.3163 0.8384 1377109 Maybridge4_001052 CCOC(=O)c1cc(=O)c2cc(Cl)ccc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P19 compound treatment 0.224 0.0151 0.38 0.21 0.00181 0.09 0.3302 0.8445 1695486 Maybridge4_001053 CC1CCCN(C1)c2ccc3nncn3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P20 compound treatment 0.217 0.00809 0.2 0.218 0.00981 0.46 0.4725 0.9324 3063468 Maybridge4_001054 Cn1ncc(Br)c1NC(=O)CSc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P21 compound treatment 0.221 0.0121 0.31 0.222 0.0138 0.65 0.6777 0.9403 3179580 Maybridge4_001055 COC(=O)c1sccc1NS(=O)(=O)c2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P22 compound treatment 0.177 -0.0319 -0.81 0.182 -0.0262 -1.24 -1.446 -0.9784 1127720 Maybridge4_001056 CCC(C)Nc1ncnc2cc(OC)c(OC)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P23 mock treatment 0.222 0.0131 0.33 0.224 0.0158 0.75 0.7625 0.9329 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2051 P24 mock treatment 0.24 0.0311 0.79 0.246 0.0378 1.79 1.8196 0.932 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A01 compound treatment 0.251 0.0394 1.0 0.266 0.058 2.74 2.6427 0.9063 1118682 Maybridge4_001057 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A02 compound treatment 0.253 0.0414 1.05 0.263 0.055 2.6 2.5782 0.9202 1260001 Maybridge4_001058 O=C(CC1(CC2CC3CC(C2)C1)C3)NC4CCN(Cc5ccccc5)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A03 compound treatment 0.234 0.0224 0.57 0.232 0.024 1.13 1.2022 0.9489 3063469 Maybridge4_001059 Cn1ncc(C(=O)Sc2ccc(Cl)cc2)c1n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A04 compound treatment 0.207 -0.00456 -0.12 0.231 0.023 1.09 0.6861 0.6284 3179581 Maybridge4_001060 Oc1cc(nc(SCC(=O)c2ccc(Cl)s2)n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A05 compound treatment 0.223 0.0114 0.29 0.217 0.00897 0.42 0.5042 0.9826 3063470 Maybridge4_001061 FC(F)(F)c1ccnc(Sc2ccccc2NC(=O)Nc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A06 compound treatment 0.228 0.0164 0.42 0.229 0.021 0.99 0.9947 0.9255 3179582 Maybridge4_001062 CC(C)(C)c1cc(C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F)n(Cc4ccc(F)cc4)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A07 compound treatment 0.22 0.00844 0.21 0.226 0.018 0.85 0.7514 0.8581 3063471 Maybridge4_001063 CN(/N=C/c1ncc(cc1Cl)C(F)(F)F)C(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A08 compound treatment 0.22 0.00844 0.21 0.228 0.02 0.94 0.8182 0.8456 3179583 Maybridge4_001064 COC(=O)c1ccc(n1C)S(=O)(=O)NCCNc2cccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A09 compound treatment 0.22 0.00844 0.21 0.228 0.02 0.94 0.8182 0.8456 3063472 Maybridge4_001065 Cc1cccc(c1)n2c(CC#N)n[nH]c2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A10 compound treatment 0.247 0.0354 0.9 0.261 0.053 2.5 2.404 0.904 1646442 Maybridge4_001066 Cc1ccc2N(CC(=O)N(C3CCCCC3)c4ccccc4)CCCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A11 compound treatment 0.223 0.0114 0.29 0.222 0.014 0.66 0.6713 0.9314 1595838 Maybridge4_001067 COC(=O)c1sccc1S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A12 compound treatment 0.235 0.0234 0.59 0.239 0.031 1.46 1.4541 0.9208 3179584 Maybridge4_001068 FC(F)(F)c1ccc(N2CCc3ccccc3C2)c(NC(=O)c4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A13 compound treatment 0.22 0.00844 0.21 0.224 0.016 0.75 0.6845 0.8728 3063473 Maybridge4_001069 FC(F)(F)C1=NCCN(C=C1)S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A14 compound treatment 0.221 0.00944 0.24 0.23 0.022 1.04 0.903 0.8475 1536339 Maybridge4_001070 OC(=O)COCC(=O)N1CCCN(CC1)c2nc3ccc(Cl)cc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A15 compound treatment 0.201 -0.0106 -0.27 0.213 0.00497 0.23 -0.0228 -0.0643 1391994 Maybridge4_001071 CCOC(=O)C1CCN(CC1)c2ncnc3cc(OC)c(OC)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A16 compound treatment 0.206 -0.00556 -0.14 0.224 0.016 0.75 0.4342 0.5656 1501197 Maybridge4_001072 Cc1nc(cs1)c2ccc(s2)S(=O)(=O)NCC3CCN(CC3)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A17 compound treatment 0.214 0.00244 0.06 0.214 0.00597 0.28 0.243 0.8418 1440783 Maybridge4_001073 COc1cc(cc(OC)c1OC)C(CC(=O)O)CC(=O)N2CCC(CC2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A18 compound treatment 0.227 0.0154 0.39 0.245 0.037 1.75 1.5116 0.8442 1175173 Maybridge4_001074 CC(C)(C)c1ccc(cc1)c2noc(n2)c3ccc4OCCc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A19 compound treatment 0.208 -0.00356 -0.09 0.237 0.029 1.37 0.9045 0.6592 1213784 Maybridge4_001075 NC(=O)C1CCN(CN2C(=O)c3ccccc3C2=O)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A20 compound treatment 0.227 0.0154 0.39 0.211 0.00297 0.14 0.3751 0.9045 1134687 Maybridge4_001076 OC(=O)c1nccnc1C(=O)Nc2ccc(cc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A21 compound treatment 0.181 -0.0306 -0.77 0.175 -0.033 -1.56 -1.6506 -0.9474 3063474 Maybridge4_001077 FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A22 compound treatment 0.218 0.00644 0.16 0.214 0.00597 0.28 0.3145 0.9659 3179585 Maybridge4_001078 COc1ccccc1N2CCN(CC2)C(=O)c3cnn(c3C)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A23 mock treatment 0.224 0.0124 0.31 0.247 0.039 1.84 1.5249 0.816 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 A24 mock treatment 0.252 0.0404 1.02 0.257 0.049 2.31 2.3597 0.9325 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B01 compound treatment 0.246 0.0344 0.87 0.256 0.048 2.27 2.219 0.9136 1733246 Maybridge4_001079 Cc1cnc(cn1)C(=O)Nc2nnn[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B02 compound treatment 0.212 4.38E-4 0.01 0.212 0.00397 0.19 0.1404 0.7475 1403239 Maybridge4_001080 NC(=O)C1CCN(CC(O)COc2ccc(cc2)c3csnn3)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B03 compound treatment 0.207 -0.00456 -0.12 0.208 -3.45E-5 0.0 -0.0827 -0.717 1480432 Maybridge4_001081 COc1ccc(cc1OC)S(=O)(=O)NCCN2CCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B04 compound treatment 0.219 0.00744 0.19 0.205 -0.00303 -0.14 0.0315 0.1333 3179682 Maybridge4_001082 Cc1ccsc1CNC(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B05 compound treatment 0.212 4.38E-4 0.01 0.205 -0.00303 -0.14 -0.0936 -0.6507 1539091 Maybridge4_001083 OC(=O)c1cc(ccc1O)S(=O)(=O)NCCN2CCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B06 compound treatment 0.214 0.00244 0.06 0.211 0.00297 0.14 0.1427 0.9319 1590468 Maybridge4_001084 O=C(Nc1ccc(cc1)S(=O)(=O)N2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B07 compound treatment 0.21 -0.00156 -0.04 0.208 -3.45E-5 0.0 -0.0291 -0.7357 1660094 Maybridge4_001085 Cc1nn(nc1C(=O)NC2CCS(=O)(=O)C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B08 compound treatment 0.214 0.00244 0.06 0.207 -0.00103 -0.05 0.009 0.1144 1742612 Maybridge4_001086 COc1ccc(SCC(=O)NCc2ccc3OCOc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B09 compound treatment 0.206 -0.00556 -0.14 0.202 -0.00603 -0.29 -0.3012 -0.9469 3179683 Maybridge4_001087 CCOC(=O)c1c(NC(=O)NC(C)(C)C)sc2CN(C)CCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B10 compound treatment 0.209 -0.00256 -0.06 0.209 9.66E-4 0.05 -0.0135 -0.1708 1477333 Maybridge4_001088 Cc1cc(NC(=O)C2CCN(CC2)C(=O)OCc3ccccc3)n(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B11 compound treatment 0.213 0.00144 0.04 0.211 0.00297 0.14 0.1248 0.8619 1603040 Maybridge4_001089 O=C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccc5OCCc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B12 compound treatment 0.21 -0.00156 -0.04 0.214 0.00597 0.28 0.1715 0.6022 3179684 Maybridge4_001090 Cn1c(SCC(=O)c2ccc3OCCOc3c2)nnc1c4ccc5ccccc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B13 compound treatment 0.218 0.00644 0.16 0.218 0.00997 0.47 0.4482 0.8992 3063475 Maybridge4_001091 CN(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3nnc(s3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B14 compound treatment 0.284 0.0724 1.83 0.261 0.053 2.5 3.0655 0.9882 3179685 Maybridge4_001092 CCOC(=O)c1c(C)n(c(C)c1/C=C/2\C(=O)Nc3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B15 compound treatment 0.202 -0.00956 -0.24 0.206 -0.00203 -0.1 -0.239 -0.9184 1321807 Maybridge4_001093 Cn1nc(cc1C(=O)NN2CCOCC2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B16 compound treatment 0.203 -0.00856 -0.22 0.195 -0.013 -0.62 -0.5888 -0.9015 3179686 Maybridge4_001094 Cc1ccc(cc1)S(=O)(=O)CCSc2nccc(n2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B17 compound treatment 0.205 -0.00656 -0.17 0.204 -0.00403 -0.19 -0.2522 -0.9976 1191907 Maybridge4_001095 O=C1NCCN1CCNC(=S)NC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B18 compound treatment 0.209 -0.00256 -0.06 0.211 0.00297 0.14 0.0533 0.3452 1709557 Maybridge4_001096 COc1ccc(OCC(O)CNC(=O)c2c(C)onc2c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B19 compound treatment 0.25 0.0384 0.97 0.246 0.038 1.79 1.9563 0.9585 1259000 Maybridge4_001097 CCCc1c(cnn1c2ccccc2)C(=O)N(Cc3cccs3)Cc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B20 compound treatment 0.209 -0.00256 -0.06 0.211 0.00297 0.14 0.0533 0.3452 1607244 Maybridge4_001098 O=C(N1CCN(CCN2CCOCC2)CC1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B21 compound treatment 0.212 4.38E-4 0.01 0.217 0.00897 0.42 0.3075 0.7253 1594969 Maybridge4_001099 CCCc1c(cnn1c2ccccc2)C(=O)Nc3nc[nH]n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B22 compound treatment 0.256 0.0444 1.12 0.242 0.034 1.61 1.9298 0.9848 3063476 Maybridge4_001100 Clc1ccc(Sc2cccc(Cl)c2Cn3cccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B23 mock treatment 0.209 -0.00256 -0.06 0.207 -0.00103 -0.05 -0.0804 -0.9904 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 B24 mock treatment 0.232 0.0204 0.52 0.245 0.037 1.75 1.601 0.8786 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C01 compound treatment 0.247 0.0354 0.9 0.257 0.049 2.31 2.2703 0.9147 3179687 Maybridge4_001101 Cc1cc(NS(=O)(=O)c2ccc(cc2)N3C(=O)C=CC3=O)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C02 compound treatment 0.206 -0.00556 -0.14 0.202 -0.00603 -0.29 -0.3012 -0.9469 1404378 Maybridge4_001102 OC1(CCN(CC1)C(=O)CC2(CC3CC4CC(C3)C2)C4)c5ccc(Cl)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C03 compound treatment 0.197 -0.0146 -0.37 0.191 -0.017 -0.81 -0.8298 -0.9371 1249628 Maybridge4_001103 COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ncnc4cc(sc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C04 compound treatment 0.204 -0.00756 -0.19 0.21 0.00197 0.09 -0.0695 -0.3269 3063496 Maybridge4_001104 Fc1ccc(NC(=O)NCc2nc(no2)c3ccc(cc3)C(F)(F)F)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C05 compound treatment 0.201 -0.0106 -0.27 0.193 -0.015 -0.71 -0.6914 -0.9106 3063497 Maybridge4_001105 OC(CSc1ccccc1NC(=O)/C=C\C(=O)O)Cn2ccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C06 compound treatment 0.199 -0.0126 -0.32 0.2 -0.00803 -0.38 -0.4932 -0.996 3063498 Maybridge4_001106 Cn1nc(c(c1NC(=O)c2nccnc2C(=O)O)c3cccc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C07 compound treatment 0.197 -0.0146 -0.37 0.195 -0.013 -0.62 -0.6961 -0.9697 3179688 Maybridge4_001107 CN(/N=C/c1ncc(cc1Cl)C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C08 compound treatment 0.206 -0.00556 -0.14 0.202 -0.00603 -0.29 -0.3012 -0.9469 3063499 Maybridge4_001108 FC(F)(F)C1=NCCN(C=C1)C(=O)C2CCN(CC2)c3nccc(n3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C09 compound treatment 0.216 0.00444 0.11 0.215 0.00697 0.33 0.3122 0.8974 1483010 Maybridge4_001109 COc1ccc(CN(Cc2cccn2C)C(=O)c3cc4cc(OC)ccc4[nH]3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C10 compound treatment 0.263 0.0514 1.3 0.267 0.059 2.79 2.8906 0.9398 1408441 Maybridge4_001110 COC(=O)c1sc(cc1NC(=O)COCC(=O)O)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C11 compound treatment 0.197 -0.0146 -0.37 0.197 -0.011 -0.52 -0.6292 -0.9855 3179689 Maybridge4_001111 FC(F)(F)c1cc(N2CCN(CC2)C(=O)C3CCC3)c4ccccc4n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C12 compound treatment 0.187 -0.0246 -0.62 0.199 -0.00903 -0.43 -0.7411 -0.9833 3063500 Maybridge4_001112 FC(F)(F)c1oc(cc1C(=O)NCc2cccs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C13 compound treatment 0.205 -0.00656 -0.17 0.202 -0.00603 -0.29 -0.319 -0.9667 3179690 Maybridge4_001113 CCC(=O)N(C)c1nc(cs1)c2ccc(Cl)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C14 compound treatment 0.192 -0.0196 -0.49 0.196 -0.012 -0.57 -0.752 -0.9976 3179691 Maybridge4_001114 Fc1ccc(cc1)S(=O)(=O)Nc2ccccc2NC3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C15 compound treatment 0.182 -0.0296 -0.75 0.19 -0.018 -0.85 -1.1314 -0.9978 1317474 Maybridge4_001115 COc1cccc(Cl)c1NC(=O)N2CCN(CC2)c3cc(C)nc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C16 compound treatment 0.206 -0.00556 -0.14 0.204 -0.00403 -0.19 -0.2343 -0.9888 3179692 Maybridge4_001116 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc(c2)C(F)(F)F)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C17 compound treatment 0.191 -0.0206 -0.52 0.202 -0.00603 -0.29 -0.5693 -0.9601 1139184 Maybridge4_001117 COc1ccc(CC2CCC3(CC2)NC(=O)c4ccccc4O3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C18 compound treatment 0.193 -0.0186 -0.47 0.193 -0.015 -0.71 -0.8344 -0.9797 1486833 Maybridge4_001118 COC(=O)c1cc(oc1C)S(=O)(=O)NCC2CN(Cc3ccccc3)CN(Cc4ccccc4)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C19 compound treatment 0.201 -0.0106 -0.27 0.202 -0.00603 -0.29 -0.3905 -0.9995 1538683 Maybridge4_001119 OC1(CCN(CN2C(=O)c3ccccc3C2=O)CC1)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C20 compound treatment 0.194 -0.0176 -0.44 0.195 -0.013 -0.62 -0.7497 -0.9871 3063501 Maybridge4_001120 OC(=O)/C=C/C(=O)Nc1ccc(nc1N2CCOCC2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C21 compound treatment 0.195 -0.0166 -0.42 0.201 -0.00703 -0.33 -0.5312 -0.9935 1658419 Maybridge4_001121 NC(=O)C1CCN(CC(O)CSc2ccc(F)cc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C22 compound treatment 0.193 -0.0186 -0.47 0.196 -0.012 -0.57 -0.7341 -0.9954 1233858 Maybridge4_001122 CS(=O)(=O)CS(=O)(=O)Nc1ccc2OCCOc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C23 mock treatment 0.193 -0.0186 -0.47 0.189 -0.019 -0.9 -0.9681 -0.954 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 C24 mock treatment 0.201 -0.0106 -0.27 0.225 0.017 0.8 0.3783 0.4475 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D01 compound treatment 0.233 0.0214 0.54 0.225 0.017 0.8 0.9504 0.9818 1662148 Maybridge4_001123 Cc1nc(cn1C)S(=O)(=O)NC2CCS(=O)(=O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D02 compound treatment 0.206 -0.00556 -0.14 0.208 -3.45E-5 0.0 -0.1006 -0.7153 1341736 Maybridge4_001124 CCN(CC)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D03 compound treatment 0.211 -5.62E-4 -0.01 0.216 0.00797 0.38 0.2562 0.6799 3063502 Maybridge4_001125 Cn1cnc(c1)S(=O)(=O)NCC2CCN(CC2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D04 compound treatment 0.2 -0.0116 -0.29 0.215 0.00697 0.33 0.0261 0.0593 3179693 Maybridge4_001126 Cc1nnc(Sc2nc3ccc(Cl)cc3s2)n1c4ccc5OCCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D05 compound treatment 0.203 -0.00856 -0.22 0.198 -0.01 -0.47 -0.4885 -0.9369 1259497 Maybridge4_001127 O=C1NCCN1CCNS(=O)(=O)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D06 compound treatment 0.199 -0.0126 -0.32 0.199 -0.00903 -0.43 -0.5266 -0.9894 1281709 Maybridge4_001128 OC(=O)CSCC(=O)N1CCN(Cc2ccc3OCOc3c2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D07 compound treatment 0.232 0.0204 0.52 0.227 0.019 0.9 0.9993 0.9657 1146339 Maybridge4_001129 CCCCc1ccc(cc1)n2c(coc2=O)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D08 compound treatment 0.199 -0.0126 -0.32 0.206 -0.00203 -0.1 -0.2926 -0.8817 1522891 Maybridge4_001130 COC(=O)C1=C(CSC1)Nc2ccccc2NS(=O)(=O)c3cn(C)cn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D09 compound treatment 0.223 0.0114 0.29 0.218 0.00997 0.47 0.5376 0.9725 3063503 Maybridge4_001131 FC(F)(F)c1nn2c(=O)cc([nH]c2c1c3ccccc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D10 compound treatment 0.204 -0.00756 -0.19 0.206 -0.00203 -0.1 -0.2032 -0.9494 1088065 Maybridge4_001132 Cc1cc(C(=O)Nc2ccccc2)c(C)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D11 compound treatment 0.2 -0.0116 -0.29 0.201 -0.00703 -0.33 -0.4419 -0.9979 1383227 Maybridge4_001133 O=C(OCCn1ncc2ccccc2c1=O)c3ccc4OCCc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D12 compound treatment 0.209 -0.00256 -0.06 0.211 0.00297 0.14 0.0533 0.3452 1524796 Maybridge4_001134 Cc1ccc(cc1)c2cc(Cc3ccccc3)c(=O)[nH]n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D13 compound treatment 0.221 0.00944 0.24 0.213 0.00497 0.23 0.3347 1.0 1531019 Maybridge4_001135 Cc1c(csc1C(=O)N(Cc2ccccc2)Cc3cccnc3)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D14 compound treatment 0.197 -0.0146 -0.37 0.207 -0.00103 -0.05 -0.2949 -0.7941 3063504 Maybridge4_001136 OC(=O)c1nccnc1C(=O)Nc2ccc(CC#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D15 compound treatment 0.194 -0.0176 -0.44 0.201 -0.00703 -0.33 -0.5491 -0.9899 1469748 Maybridge4_001137 CSc1nsc(SC)c1C(=O)NN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D16 compound treatment 0.206 -0.00556 -0.14 0.215 0.00697 0.33 0.1334 0.3725 3063505 Maybridge4_001138 Fc1ccc(cc1)S(=O)(=O)CCSc2nccc(n2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D17 compound treatment 0.199 -0.0126 -0.32 0.205 -0.00303 -0.14 -0.326 -0.9355 3179791 Maybridge4_001139 COC(=O)c1ccc(n1C)S(=O)(=O)Nc2ccc3COC(=O)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D18 compound treatment 0.2 -0.0116 -0.29 0.2 -0.00803 -0.38 -0.4753 -0.9916 3179792 Maybridge4_001140 COc1ccc(OCC(O)CNC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D19 compound treatment 0.209 -0.00256 -0.06 0.21 0.00197 0.09 0.0199 0.1756 1658181 Maybridge4_001141 CCCc1c(cnn1c2ccccc2)C(=O)NCc3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D20 compound treatment 0.199 -0.0126 -0.32 0.192 -0.016 -0.76 -0.7606 -0.9254 1302806 Maybridge4_001142 CCOC(=O)N1CCC(CC1)NC(=O)Nc2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D21 compound treatment 0.193 -0.0186 -0.47 0.206 -0.00203 -0.1 -0.3999 -0.8347 1417198 Maybridge4_001143 COc1cccc2n(C)nc(NC(=O)CCC(=O)O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D22 compound treatment 0.212 4.38E-4 0.01 0.205 -0.00303 -0.14 -0.0936 -0.6507 1130087 Maybridge4_001144 COc1ccc(OCC(O)CNC(=O)Nc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D23 mock treatment 0.202 -0.00956 -0.24 0.208 -3.45E-5 0.0 -0.1721 -0.7119 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 D24 mock treatment 0.216 0.00444 0.11 0.212 0.00397 0.19 0.2119 0.9699 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E01 compound treatment 0.219 0.00744 0.19 0.217 0.00897 0.42 0.4327 0.9331 1356815 Maybridge4_001145 Cn1ncc2c(NN3C(=O)CCC3=O)ncnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E02 compound treatment 0.214 0.00244 0.06 0.221 0.013 0.61 0.477 0.7743 3063506 Maybridge4_001146 FC(F)(F)c1ccc(NC(=O)Nc2ccc(cc2)N3CCN(Cc4ccccc4)CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E03 compound treatment 0.245 0.0334 0.85 0.252 0.044 2.08 2.0674 0.9214 3179793 Maybridge4_001147 COC(=O)c1sc(cc1NS(=O)(=O)c2ccc(C)cc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E04 compound treatment 0.21 -0.00156 -0.04 0.206 -0.00203 -0.1 -0.0959 -0.9227 1593578 Maybridge4_001148 Cc1noc(C)c1n2sc(=O)n(CC3CC3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E05 compound treatment 0.192 -0.0196 -0.49 0.21 0.00197 0.09 -0.284 -0.5644 1366685 Maybridge4_001149 OC(CSc1ccccc1NC(=O)c2ccc(Cl)cc2)Cn3ccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E06 compound treatment 0.191 -0.0206 -0.52 0.196 -0.012 -0.57 -0.7699 -0.999 1718437 Maybridge4_001150 CCCCc1ccc(NC(=O)N2CCN(CC2)c3cc(C)nc4ccccc34)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E07 compound treatment 0.209 -0.00256 -0.06 0.202 -0.00603 -0.29 -0.2475 -0.8461 3063507 Maybridge4_001151 CNC(=S)NC1CC2CCC1C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E08 compound treatment 0.211 -5.62E-4 -0.01 0.199 -0.00903 -0.43 -0.3121 -0.7302 1663721 Maybridge4_001152 Fc1ccc(cc1Cl)n2sc(=O)n(C3Cc4ccccc4C3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E09 compound treatment 0.214 0.00244 0.06 0.209 9.66E-4 0.05 0.0759 0.9891 3063508 Maybridge4_001153 Cc1nnsc1c2nc(cs2)c3ccc(Cl)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E10 compound treatment 0.209 -0.00256 -0.06 0.209 9.66E-4 0.05 -0.0135 -0.1708 1128288 Maybridge4_001154 COC(=O)c1ccc(n1C)S(=O)(=O)N(Cc2ccccc2)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E11 compound treatment 0.23 0.0184 0.47 0.239 0.031 1.46 1.3647 0.8883 1703913 Maybridge4_001155 CC(C)Cc1ccc(cc1)C(C)C(=O)Nc2cccc(c2)c3cnco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E12 compound treatment 0.207 -0.00456 -0.12 0.205 -0.00303 -0.14 -0.183 -0.9942 1704448 Maybridge4_001156 Cc1cccc(Cl)c1n2sc(=O)n(CC3CC3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E13 compound treatment 0.2 -0.0116 -0.29 0.202 -0.00603 -0.29 -0.4084 -0.9999 1205718 Maybridge4_001157 CN(C(=O)C1CCCCC1)c2nc(cs2)c3ccc(Cl)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E14 compound treatment 0.203 -0.00856 -0.22 0.215 0.00697 0.33 0.0798 0.2024 3179794 Maybridge4_001158 Cc1ccc(OCC(O)CNc2ccc(Br)c(c2)C(F)(F)F)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E15 compound treatment 0.212 4.38E-4 0.01 0.207 -0.00103 -0.05 -0.0268 -0.5337 3063509 Maybridge4_001159 OC(=O)c1sccc1S(=O)(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E16 compound treatment 0.205 -0.00656 -0.17 0.205 -0.00303 -0.14 -0.2188 -0.9974 1390204 Maybridge4_001160 Cn1cnc(c1)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E17 compound treatment 0.202 -0.00956 -0.24 0.215 0.00697 0.33 0.0619 0.1515 1537127 Maybridge4_001161 COc1ccccc1NC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E18 compound treatment 0.188 -0.0236 -0.6 0.189 -0.019 -0.9 -1.0575 -0.9799 1388804 Maybridge4_001162 COc1ccc(cc1)C(=O)CN2CCCc3cc(C)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E19 compound treatment 0.223 0.0114 0.29 0.222 0.014 0.66 0.6713 0.9314 1307254 Maybridge4_001163 COc1ccc(CN(Cc2cccn2C)S(=O)(=O)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E20 compound treatment 0.21 -0.00156 -0.04 0.211 0.00297 0.14 0.0712 0.4888 1235221 Maybridge4_001164 Fc1cccc(Cl)c1CN2CCC(CC2)NS(=O)(=O)c3cccc4nonc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E21 compound treatment 0.191 -0.0206 -0.52 0.191 -0.017 -0.81 -0.937 -0.9776 3179795 Maybridge4_001165 COC(=O)c1ccc(n1C)S(=O)(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E22 compound treatment 0.202 -0.00956 -0.24 0.202 -0.00603 -0.29 -0.3727 -0.9966 1482186 Maybridge4_001166 Cc1ccc(cc1)S(=O)(=O)NC(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E23 mock treatment 0.199 -0.0126 -0.32 0.204 -0.00403 -0.19 -0.3594 -0.9702 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 E24 mock treatment 0.214 0.00244 0.06 0.207 -0.00103 -0.05 0.009 0.1144 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F01 compound treatment 0.221 0.00944 0.24 0.22 0.012 0.57 0.5687 0.9263 3063510 Maybridge4_001167 Fc1cccc(Cl)c1CN2CCC(CC2)NS(=O)(=O)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F02 compound treatment 0.211 -5.62E-4 -0.01 0.21 0.00197 0.09 0.0556 0.592 1623040 Maybridge4_001168 CCN(CC)c1ccc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F03 compound treatment 0.228 0.0164 0.42 0.222 0.014 0.66 0.7607 0.9751 1283930 Maybridge4_001169 C1C(Cc2ccccc12)Nc3nc(ns3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F04 compound treatment 0.217 0.00544 0.14 0.222 0.014 0.66 0.564 0.8364 3179796 Maybridge4_001170 CC(C)(CC(=O)O)CC(=O)Nc1ccc(cc1)n2nc(cc2c3cccs3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F05 compound treatment 0.212 4.38E-4 0.01 0.206 -0.00203 -0.1 -0.0602 -0.6217 3063512 Maybridge4_001171 FC(F)(F)c1cc(cc(c1)S(=O)(=O)NCCN2CCNC2=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F06 compound treatment 0.203 -0.00856 -0.22 0.207 -0.00103 -0.05 -0.1877 -0.8455 1430388 Maybridge4_001172 Cc1ccc(NC(=O)c2ccsc2)cc1NS(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F07 compound treatment 0.212 4.38E-4 0.01 0.205 -0.00303 -0.14 -0.0936 -0.6507 1313330 Maybridge4_001173 Cc1oc(cc1C(=O)NCc2ccc3OCOc3c2)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F08 compound treatment 0.191 -0.0206 -0.52 0.194 -0.014 -0.66 -0.8367 -0.9927 3063513 Maybridge4_001174 COC(=O)C1=C(CSC1)Nc2ccccc2NS(=O)(=O)c3ccc(cc3Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F09 compound treatment 0.223 0.0114 0.29 0.215 0.00697 0.33 0.4373 0.9979 1684282 Maybridge4_001175 COC(=O)c1sccc1c2ccc(CN3CCC(CC3)c4ccccc4OC)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F10 compound treatment 0.211 -5.62E-4 -0.01 0.208 -3.45E-5 0.0 -0.0112 -0.783 1364415 Maybridge4_001176 Cc1oc(cc1C(=O)NC2Cc3ccccc3C2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F11 compound treatment 0.206 -0.00556 -0.14 0.209 9.66E-4 0.05 -0.0672 -0.4543 3063529 Maybridge4_001177 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ccc(COC(=O)c3ccc4OCCc4c3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F12 compound treatment 0.253 0.0414 1.05 0.253 0.045 2.13 2.2439 0.9469 1341364 Maybridge4_001178 Cc1ccc2nc(sc2c1)c3ccc(NC(=O)C4CCC4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F13 compound treatment 0.211 -5.62E-4 -0.01 0.206 -0.00203 -0.1 -0.0781 -0.8029 3063530 Maybridge4_001179 O=C(NCCN1CCN(Cc2ccccc2)CC1)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F14 compound treatment 0.208 -0.00356 -0.09 0.212 0.00397 0.19 0.0689 0.3311 1693889 Maybridge4_001180 O=C(Nc1ccccc1)Nc2ccc(CC#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F15 compound treatment 0.201 -0.0106 -0.27 0.209 9.66E-4 0.05 -0.1566 -0.5779 3063531 Maybridge4_001181 Cc1nc(ccc1C(=O)NN2CCOCC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F16 compound treatment 0.21 -0.00156 -0.04 0.218 0.00997 0.47 0.3052 0.6455 1169808 Maybridge4_001182 O=C(Nc1cccc2ccccc12)N3CCN(CC3)c4ncccc4C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F17 compound treatment 0.207 -0.00456 -0.12 0.223 0.015 0.71 0.4187 0.5841 3179797 Maybridge4_001183 Cc1onc(c1C(=O)N(C(=O)c2c(C)onc2c3ccccc3)c4ncc(C)nc4C)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F18 compound treatment 0.209 -0.00256 -0.06 0.218 0.00997 0.47 0.2873 0.6042 1265508 Maybridge4_001184 COc1ccc(OCC(O)CNC(=O)c2sccc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F19 compound treatment 0.212 4.38E-4 0.01 0.208 -3.45E-5 0.0 0.0067 0.5965 3063532 Maybridge4_001185 COC(=O)c1cnc(nc1C(F)(F)F)N2CCCN(CC2)C(=O)c3cc(nn3C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F20 compound treatment 0.202 -0.00956 -0.24 0.203 -0.00503 -0.24 -0.3392 -1.0 3179798 Maybridge4_001186 CCOC(=O)N1CCC(CC1)NC(=O)Nc2cc(C)oc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F21 compound treatment 0.202 -0.00956 -0.24 0.209 9.66E-4 0.05 -0.1387 -0.5637 1597233 Maybridge4_001187 COc1cccc2n(C)nc(NC(=O)CSCC(=O)O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F22 compound treatment 0.213 0.00144 0.04 0.221 0.013 0.61 0.4591 0.7477 1439715 Maybridge4_001188 CCc1ccc(cc1)S(=O)(=O)NCC(O)COc2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F23 mock treatment 0.206 -0.00556 -0.14 0.201 -0.00703 -0.33 -0.3346 -0.9267 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 F24 mock treatment 0.211 -5.62E-4 -0.01 0.218 0.00997 0.47 0.3231 0.6854 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G01 compound treatment 0.216 0.00444 0.11 0.207 -0.00103 -0.05 0.0448 0.3657 1075387 Maybridge4_001189 NC(=O)NC1CCCCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G02 compound treatment 0.207 -0.00456 -0.12 0.214 0.00597 0.28 0.1178 0.3868 1679776 Maybridge4_001190 COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC2CCCCCCCCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G03 compound treatment 0.202 -0.00956 -0.24 0.204 -0.00403 -0.19 -0.3058 -0.9931 3063533 Maybridge4_001191 COC(=O)c1cnc(nc1C(F)(F)F)n2ncc(C#N)c2N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G04 compound treatment 0.208 -0.00356 -0.09 0.207 -0.00103 -0.05 -0.0983 -0.9588 1394712 Maybridge4_001192 OCCN1CCN(CC1)C2=Cc3ccccc3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G05 compound treatment 0.226 0.0144 0.37 0.226 0.018 0.85 0.8586 0.9289 1644505 Maybridge4_001193 CC(C)(C)NC(=O)N1CCN(CC1)c2nc(ns2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G06 compound treatment 0.205 -0.00656 -0.17 0.207 -0.00103 -0.05 -0.1519 -0.8782 3063534 Maybridge4_001194 OC(=O)COCC(=O)N1CCN(CC1)c2cc(nc3ccccc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G07 compound treatment 0.209 -0.00256 -0.06 0.206 -0.00203 -0.1 -0.1138 -0.9815 1201054 Maybridge4_001195 COc1ccccc1NC(=S)NC2CC3CCC2C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G08 compound treatment 0.213 0.00144 0.04 0.2 -0.00803 -0.38 -0.2429 -0.6365 1231183 Maybridge4_001196 CCOC(=O)c1cccc(c1)n2sc(=O)n(C3Cc4ccccc4C3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G09 compound treatment 0.216 0.00444 0.11 0.228 0.02 0.94 0.7467 0.7856 1624776 Maybridge4_001197 Clc1ccc(s1)c2csc(n2)c3ccc4OCCc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G10 compound treatment 0.205 -0.00656 -0.17 0.21 0.00197 0.09 -0.0516 -0.2715 1282547 Maybridge4_001198 COC(=O)c1ccc(n1C)S(=O)(=O)N(C2CCCCC2)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G11 compound treatment 0.203 -0.00856 -0.22 0.205 -0.00303 -0.14 -0.2545 -0.98 3063535 Maybridge4_001199 COC(=O)c1cc(oc1C)S(=O)(=O)Nc2cccc(c2)c3cnco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G12 compound treatment 0.217 0.00544 0.14 0.218 0.00997 0.47 0.4303 0.8769 3063536 Maybridge4_001200 FC(F)(F)c1ccccc1n2sc(=O)n(CC3CC3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G13 compound treatment 0.212 4.38E-4 0.01 0.208 -3.45E-5 0.0 0.0067 0.5965 3178224 Maybridge4_001201 COc1ccc(Oc2ccc(cc2NS(=O)(=O)c3cccc4nonc34)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G14 compound treatment 0.211 -5.62E-4 -0.01 0.218 0.00997 0.47 0.3231 0.6854 3178225 Maybridge4_001202 FC(F)(F)c1cc(NC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)o2)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G15 compound treatment 0.203 -0.00856 -0.22 0.208 -3.45E-5 0.0 -0.1542 -0.7124 3063537 Maybridge4_001203 OC(=O)c1sccc1S(=O)(=O)Nc2ccccc2N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G16 compound treatment 0.206 -0.00556 -0.14 0.204 -0.00403 -0.19 -0.2343 -0.9888 1305367 Maybridge4_001204 CC(C)(C)OC(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G17 compound treatment 0.206 -0.00556 -0.14 0.205 -0.00303 -0.14 -0.2009 -1.0 1532622 Maybridge4_001205 Clc1ccc(cc1Cl)n2c(SCC(=O)N3CCOCC3)nc4ccccc4c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G18 compound treatment 0.199 -0.0126 -0.32 0.194 -0.014 -0.66 -0.6937 -0.9431 1304189 Maybridge4_001206 Fc1ccc(cc1)c2ccc(=O)n(CCC#N)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G19 compound treatment 0.201 -0.0106 -0.27 0.194 -0.014 -0.66 -0.658 -0.92 1675293 Maybridge4_001207 Cn1nc(NC(=O)C2CCC2C(=O)O)c3c(F)cccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G20 compound treatment 0.196 -0.0156 -0.39 0.204 -0.00403 -0.19 -0.4131 -0.9447 1345399 Maybridge4_001208 COC(=O)c1sccc1NC(=O)c2cc(oc2C)S(=O)(=O)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G21 compound treatment 0.198 -0.0136 -0.34 0.203 -0.00503 -0.24 -0.4108 -0.9841 1463889 Maybridge4_001209 Cc1ccc(C)n1c2nn(c3cccc(F)c23)S(=O)(=O)c4ccc(C)c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G22 compound treatment 0.201 -0.0106 -0.27 0.201 -0.00703 -0.33 -0.424 -0.9941 1398688 Maybridge4_001210 Cc1cc(NS(=O)(=O)c2ccc3OCCOc3c2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G23 mock treatment 0.194 -0.0176 -0.44 0.208 -3.45E-5 0.0 -0.3151 -0.7097 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 G24 mock treatment 0.21 -0.00156 -0.04 0.204 -0.00403 -0.19 -0.1628 -0.8358 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H01 compound treatment 0.22 0.00844 0.21 0.224 0.016 0.75 0.6845 0.8728 1708371 Maybridge4_001211 OC(=O)COCC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H02 compound treatment 0.244 0.0324 0.82 0.248 0.04 1.89 1.9158 0.9302 3063538 Maybridge4_001212 Clc1ccc2nc(Sc3ccccc3NS(=O)(=O)c4ccc(C#N)cc4)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H03 compound treatment 0.22 0.00844 0.21 0.217 0.00897 0.42 0.4505 0.9495 1419067 Maybridge4_001213 Cc1c(cnn1c2ccc(F)cc2)C(=O)N(Cc3ccccc3)Cc4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H04 compound treatment 0.203 -0.00856 -0.22 0.201 -0.00703 -0.33 -0.3882 -0.9784 1711883 Maybridge4_001214 NS(=O)(=O)c1ccc(NC(=O)CC2(CC(=O)O)CCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H05 compound treatment 0.2 -0.0116 -0.29 0.204 -0.00403 -0.19 -0.3416 -0.9786 1352488 Maybridge4_001215 Clc1c(sc2ccccc12)C(=O)NCCN3CCNC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H06 compound treatment 0.179 -0.0326 -0.82 0.176 -0.032 -1.51 -1.653 -0.959 3178226 Maybridge4_001216 FC(F)(F)c1cc(no1)c2cc(cs2)S(=O)(=O)Nc3ccc4OCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H07 compound treatment 0.207 -0.00456 -0.12 0.213 0.00497 0.23 0.0844 0.3228 1151414 Maybridge4_001217 COc1ccccc1OCC(O)CNCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H08 compound treatment 0.202 -0.00956 -0.24 0.207 -0.00103 -0.05 -0.2055 -0.8333 1595899 Maybridge4_001218 COC(=O)C1=C(CSC1)Nc2ccccc2NC(=O)c3ccccc3C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H09 compound treatment 0.235 0.0234 0.59 0.215 0.00697 0.33 0.6518 0.9616 3063539 Maybridge4_001219 CC(C)n1c(SCC(=O)Nc2ccccc2Cl)nc3cc(Cl)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H10 compound treatment 0.198 -0.0136 -0.34 0.211 0.00297 0.14 -0.1433 -0.3869 3178227 Maybridge4_001220 Cc1nc(ccc1C(=O)Nc2ccccc2c3ccccc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H11 compound treatment 0.19 -0.0216 -0.55 0.196 -0.012 -0.57 -0.7878 -0.9998 1134518 Maybridge4_001221 CN(C(=O)c1ccc(Cl)cc1)c2ccc(Cl)cc2C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H12 compound treatment 0.157 -0.0546 -1.38 0.195 -0.013 -0.62 -1.4112 -0.934 1256492 Maybridge4_001222 CCCc1ccc(cc1)S(=O)(=O)Nc2ccc(C)c(NS(=O)(=O)C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H13 compound treatment 0.2 -0.0116 -0.29 0.193 -0.015 -0.71 -0.7093 -0.9229 1621469 Maybridge4_001223 CCOC(=O)C1=C(NC(=O)NC1C)C(C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H14 compound treatment 0.23 0.0184 0.47 0.234 0.026 1.23 1.1976 0.9121 1158832 Maybridge4_001224 CCc1ccnc(NC(=O)Nc2ccccc2C(C)(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H15 compound treatment 0.205 -0.00656 -0.17 0.207 -0.00103 -0.05 -0.1519 -0.8782 3178228 Maybridge4_001225 O=S(=O)(NN1CCOCC1)c2cc(cs2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H16 compound treatment 0.223 0.0114 0.29 0.231 0.023 1.09 0.9722 0.8653 1405785 Maybridge4_001226 Clc1cncc(Cl)c1N2CCCN(CC2)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H17 compound treatment 0.204 -0.00756 -0.19 0.208 -3.45E-5 0.0 -0.1364 -0.7131 3178229 Maybridge4_001227 Cn1c(Cc2ccsc2)nnc1Sc3nc4ccc(Cl)cc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H18 compound treatment 0.201 -0.0106 -0.27 0.209 9.66E-4 0.05 -0.1566 -0.5779 1596031 Maybridge4_001228 COc1ccc(OCC(O)CNC(=O)c2ccc(cc2)N(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H19 compound treatment 0.201 -0.0106 -0.27 0.206 -0.00203 -0.1 -0.2568 -0.9049 1496534 Maybridge4_001229 COC(=O)c1ccc(n1C)S(=O)(=O)NN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H20 compound treatment 0.199 -0.0126 -0.32 0.198 -0.01 -0.47 -0.56 -0.981 1382593 Maybridge4_001230 CCOC(=O)N1CCC(CC1)NC(=O)Nc2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H21 compound treatment 0.198 -0.0136 -0.34 0.208 -3.45E-5 0.0 -0.2436 -0.7105 1574673 Maybridge4_001231 COc1cccc2n(C)nc(NC(=O)c3nccnc3C(=O)O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H22 compound treatment 0.202 -0.00956 -0.24 0.2 -0.00803 -0.38 -0.4395 -0.9762 1461069 Maybridge4_001232 CCOc1ccccc1NC(=O)N2CCCN(CC2)c3ncccc3C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H23 mock treatment 0.194 -0.0176 -0.44 0.208 -3.45E-5 0.0 -0.3151 -0.7097 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 H24 mock treatment 0.212 4.38E-4 0.01 0.197 -0.011 -0.52 -0.361 -0.692 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I01 compound treatment 0.233 0.0214 0.54 0.227 0.019 0.9 1.0172 0.9709 1638533 Maybridge4_001233 CC(C)(C)c1ccc(cc1)c2cc(NS(=O)(=O)c3ccccc3)c(s2)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I02 compound treatment 0.211 -5.62E-4 -0.01 0.214 0.00597 0.28 0.1894 0.6706 3178230 Maybridge4_001234 COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I03 compound treatment 0.21 -0.00156 -0.04 0.206 -0.00203 -0.1 -0.0959 -0.9227 1615822 Maybridge4_001235 CCC(CO)NC(=S)Nc1ccsc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I04 compound treatment 0.164 -0.0476 -1.2 0.175 -0.033 -1.56 -1.9546 -0.9917 1181672 Maybridge4_001236 COc1ccc(cc1)n2nnnc2c3c[nH]c4ccc(Cl)cc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I05 compound treatment 0.213 0.00144 0.04 0.215 0.00697 0.33 0.2585 0.7804 3178231 Maybridge4_001237 OC(=O)/C=C\C(=O)N1CCN(CC1)c2nc(ns2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I06 compound treatment 0.21 -0.00156 -0.04 0.218 0.00997 0.47 0.3052 0.6455 1121093 Maybridge4_001238 COC(=O)c1ccc(n1C)S(=O)(=O)NC2CCN(Cc3ccccc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I07 compound treatment 0.213 0.00144 0.04 0.228 0.02 0.94 0.6931 0.7338 3178232 Maybridge4_001239 CCCN(CCC)C(=S)NC1CC2CC1C=C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I08 compound treatment 0.21 -0.00156 -0.04 0.207 -0.00103 -0.05 -0.0625 -0.9944 1340809 Maybridge4_001240 OC1CCN(CC1)C(=O)c2cccc(CN3CCN(CC3)c4nc(ns4)c5ccccc5)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I09 compound treatment 0.211 -5.62E-4 -0.01 0.201 -0.00703 -0.33 -0.2452 -0.7367 1278544 Maybridge4_001241 CN1CCN(CC1)c2ccc(NS(=O)(=O)c3cccc4nonc34)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I10 compound treatment 0.201 -0.0106 -0.27 0.208 -3.45E-5 0.0 -0.19 -0.7114 1350689 Maybridge4_001242 COC(=O)c1ccc(n1C)S(=O)(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I11 compound treatment 0.2 -0.0116 -0.29 0.206 -0.00203 -0.1 -0.2747 -0.8927 3178233 Maybridge4_001243 Cn1c(CSc2ccnc3cc(Cl)ccc23)nnc1SCC(=O)c4ccc(Cl)s4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I12 compound treatment 0.226 0.0144 0.37 0.231 0.023 1.09 1.0258 0.8956 3063555 Maybridge4_001244 O/C(=C\Sc1nc2CCCCc2c(c1C#N)C(F)(F)F)/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I13 compound treatment 0.203 -0.00856 -0.22 0.205 -0.00303 -0.14 -0.2545 -0.98 1516805 Maybridge4_001245 COC(=O)Cc1nc(NC(=O)C2CCC2C(=O)O)sc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I14 compound treatment 0.208 -0.00356 -0.09 0.377 0.169 7.99 5.5844 0.6991 1616395 Maybridge4_001246 CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccc(F)cc2F)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I15 compound treatment 0.201 -0.0106 -0.27 0.211 0.00297 0.14 -0.0897 -0.2974 1670393 Maybridge4_001247 Cc1oc(cc1c2nc(no2)c3ccc(cc3)C(C)(C)C)S(=O)(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I16 compound treatment 0.189 -0.0226 -0.57 0.213 0.00497 0.23 -0.2374 -0.3848 1316867 Maybridge4_001248 CC(C)(C)c1ccc(cc1)c2nnc(SCc3cccc(c3)C(=O)N)n2c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I17 compound treatment 0.207 -0.00456 -0.12 0.197 -0.011 -0.52 -0.4504 -0.8431 1620610 Maybridge4_001249 OC(CNCc1ccc2OCOc2c1)COc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I18 compound treatment 0.201 -0.0106 -0.27 0.201 -0.00703 -0.33 -0.424 -0.9941 1465779 Maybridge4_001250 CC(=O)Nc1cccc(c1)n2nnc(SCC(=O)c3ccccc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I19 compound treatment 0.192 -0.0196 -0.49 0.206 -0.00203 -0.1 -0.4177 -0.8291 1598604 Maybridge4_001251 Cn1nc(NC(=O)CC(C)(C)CC(=O)O)c2c(F)cccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I20 compound treatment 0.195 -0.0166 -0.42 0.205 -0.00303 -0.14 -0.3975 -0.8981 1238878 Maybridge4_001252 Cc1oc(cc1C(=O)Nc2ccccc2)S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I21 compound treatment 0.204 -0.00756 -0.19 0.202 -0.00603 -0.29 -0.3369 -0.9811 1457140 Maybridge4_001253 Cc1ccc(C)n1c2nn(c3cccc(F)c23)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I22 compound treatment 0.214 0.00244 0.06 0.224 0.016 0.75 0.5773 0.7623 1519073 Maybridge4_001254 O=S(=O)(NCC1CCN(CC1)S(=O)(=O)c2ccccc2)c3cccc4nonc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I23 mock treatment 0.204 -0.00756 -0.19 0.201 -0.00703 -0.33 -0.3703 -0.9655 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 I24 mock treatment 0.213 0.00144 0.04 0.202 -0.00603 -0.29 -0.176 -0.6121 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J01 compound treatment 0.218 0.00644 0.16 0.215 0.00697 0.33 0.3479 0.9472 1542762 Maybridge4_001255 OC(=O)c1nccnc1C(=O)NC2CCN(Cc3c(F)cccc3Cl)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J02 compound treatment 0.207 -0.00456 -0.12 0.212 0.00397 0.19 0.051 0.2317 1359019 Maybridge4_001256 CCCc1cnc(nc1)N2CCN(CC2)C(=S)NC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J03 compound treatment 0.279 0.0674 1.71 0.258 0.05 2.36 2.8758 0.9872 1448044 Maybridge4_001257 CC(C)n1c(SCC(=O)c2ccccc2)nc3cc(Cl)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J04 compound treatment 0.205 -0.00656 -0.17 0.203 -0.00503 -0.24 -0.2856 -0.9844 1537193 Maybridge4_001258 CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J05 compound treatment 0.2 -0.0116 -0.29 0.203 -0.00503 -0.24 -0.375 -0.9948 1258625 Maybridge4_001259 Cc1oc(cc1C(=O)NCCN2CCNC2=O)S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J06 compound treatment 0.202 -0.00956 -0.24 0.212 0.00397 0.19 -0.0384 -0.1255 1248986 Maybridge4_001260 Cc1ccc2n(CC(=O)c3ccccc3)c(=O)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J07 compound treatment 0.201 -0.0106 -0.27 0.196 -0.012 -0.57 -0.5911 -0.9406 1612362 Maybridge4_001261 OC(=O)COCC(=O)Nc1ccc2COC(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J08 compound treatment 0.2 -0.0116 -0.29 0.202 -0.00603 -0.29 -0.4084 -0.9999 1623545 Maybridge4_001262 COC(=O)C1=C(CSC1)Nc2ccccc2NC(=O)COCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J09 compound treatment 0.21 -0.00156 -0.04 0.207 -0.00103 -0.05 -0.0625 -0.9944 3063556 Maybridge4_001263 FC(F)(F)c1ccnc(n1)N2CCN(CCNC(=O)NC3CCCCC3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J10 compound treatment 0.172 -0.0396 -1.0 0.174 -0.034 -1.61 -1.845 -0.9739 3178332 Maybridge4_001264 O=C(CSc1nccc(n1)c2cccs2)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J11 compound treatment 0.185 -0.0266 -0.67 0.192 -0.016 -0.76 -1.0109 -0.9982 3178333 Maybridge4_001265 Clc1cc(ccc1NC(=O)C2CCN(CC2)C(=O)OCc3ccccc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J12 compound treatment 0.233 0.0214 0.54 0.242 0.034 1.61 1.5186 0.8961 3063557 Maybridge4_001266 Cc1csc(NC(=O)c2ccccc2C(=O)O)c1c3nc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J13 compound treatment 0.184 -0.0276 -0.7 0.191 -0.017 -0.81 -1.0622 -0.9974 3178334 Maybridge4_001267 Fc1cc(CNC(=O)c2ccc3nonc3c2)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J14 compound treatment 0.193 -0.0186 -0.47 0.204 -0.00403 -0.19 -0.4667 -0.9213 1272012 Maybridge4_001268 C1COc2cc(ccc2O1)c3cn4cccnc4n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J15 compound treatment 0.209 -0.00256 -0.06 0.204 -0.00403 -0.19 -0.1807 -0.897 1207844 Maybridge4_001269 Cc1ccc(cc1)c2csc3ncnc(NCCN4CCNC4=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J16 compound treatment 0.196 -0.0156 -0.39 0.206 -0.00203 -0.1 -0.3462 -0.8548 3063558 Maybridge4_001270 OC(=O)COCC(=O)Nc1cccc(c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J17 compound treatment 0.194 -0.0176 -0.44 0.189 -0.019 -0.9 -0.9502 -0.947 1592295 Maybridge4_001271 Cn1nc(c(NC(=O)c2ccc(F)cc2)c1C(C)(C)C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J18 compound treatment 0.206 -0.00556 -0.14 0.199 -0.00903 -0.43 -0.4014 -0.8928 1672779 Maybridge4_001272 O=C(Nc1ccccc1)Nc2ccc(C#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J19 compound treatment 0.201 -0.0106 -0.27 0.195 -0.013 -0.62 -0.6245 -0.93 1287020 Maybridge4_001273 Nc1nccc(n1)c2nn(ccc2=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J20 compound treatment 0.198 -0.0136 -0.34 0.201 -0.00703 -0.33 -0.4776 -0.9999 1290569 Maybridge4_001274 CCOC(=O)N1CCC(CC1)NC(=O)c2ccccc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J21 compound treatment 0.196 -0.0156 -0.39 0.206 -0.00203 -0.1 -0.3462 -0.8548 1226002 Maybridge4_001275 Cc1nn(C)cc1NC(=O)Nc2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J22 compound treatment 0.2 -0.0116 -0.29 0.2 -0.00803 -0.38 -0.4753 -0.9916 3178335 Maybridge4_001276 O=C(Nc1ccccc1)N(CCC#N)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J23 mock treatment 0.197 -0.0146 -0.37 0.2 -0.00803 -0.38 -0.5289 -0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 J24 mock treatment 0.219 0.00744 0.19 0.203 -0.00503 -0.24 -0.0353 -0.1165 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K01 compound treatment 0.217 0.00544 0.14 0.212 0.00397 0.19 0.2298 0.9884 1539150 Maybridge4_001277 CC(C)(C)c1cc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K02 compound treatment 0.21 -0.00156 -0.04 0.21 0.00197 0.09 0.0378 0.3741 1563937 Maybridge4_001278 COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc2ccc(cc2)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K03 compound treatment 0.202 -0.00956 -0.24 0.206 -0.00203 -0.1 -0.239 -0.9184 3063559 Maybridge4_001279 CCC1CSc2nc3ccsc3c(=O)n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K04 compound treatment 0.206 -0.00556 -0.14 0.21 0.00197 0.09 -0.0337 -0.2002 3178336 Maybridge4_001280 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K05 compound treatment 0.208 -0.00356 -0.09 0.217 0.00897 0.42 0.236 0.5447 3063560 Maybridge4_001281 FC(F)(F)c1ccnc(S)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K06 compound treatment 0.212 4.38E-4 0.01 0.215 0.00697 0.33 0.2407 0.7304 3178337 Maybridge4_001282 COC(=O)c1ccc(n1C)S(=O)(=O)Nc2ccc(cc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K07 compound treatment 0.212 4.38E-4 0.01 0.237 0.029 1.37 0.9761 0.7128 1176274 Maybridge4_001283 CC1CC(CC(C)(C)C1)NC(=S)NC2CC3CC2C=C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K08 compound treatment 0.228 0.0164 0.42 0.243 0.035 1.65 1.4627 0.8582 1427567 Maybridge4_001284 Cc1ccc(C)n1c2ccc(cc2)C3(O)CCSc4ccccc43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K09 compound treatment 0.243 0.0314 0.79 0.242 0.034 1.61 1.6974 0.9474 1358302 Maybridge4_001285 CC(C)(C)OC(=O)N1CCC(CC1)c2nc(cs2)c3ccc(Cl)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K10 compound treatment 0.206 -0.00556 -0.14 0.209 9.66E-4 0.05 -0.0672 -0.4543 1583408 Maybridge4_001286 COc1ccccc1CCNS(=O)(=O)c2ccc(C(=O)O)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K11 compound treatment 0.189 -0.0226 -0.57 0.202 -0.00603 -0.29 -0.6051 -0.9487 3178338 Maybridge4_001287 OC1(CCN(CC1)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K12 compound treatment 0.211 -5.62E-4 -0.01 0.21 0.00197 0.09 0.0556 0.592 3063561 Maybridge4_001288 OC1(NC(=O)c2cnn(c2C(F)(F)F)c3ccccc3)C(=O)c4ccccc4C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K13 compound treatment 0.203 -0.00856 -0.22 0.223 0.015 0.71 0.3472 0.4693 3178339 Maybridge4_001289 COc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1OC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K14 compound treatment 0.21 -0.00156 -0.04 0.209 9.66E-4 0.05 0.0043 0.0719 1513815 Maybridge4_001290 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K15 compound treatment 0.213 0.00144 0.04 0.216 0.00797 0.38 0.292 0.7718 1269818 Maybridge4_001291 Cc1cc(NS(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K16 compound treatment 0.219 0.00744 0.19 0.22 0.012 0.57 0.5329 0.8941 3178340 Maybridge4_001292 CC(C)NC(=O)CSc1nnc(c2ccc(cc2)C(C)(C)C)n1c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K17 compound treatment 0.196 -0.0156 -0.39 0.206 -0.00203 -0.1 -0.3462 -0.8548 1222771 Maybridge4_001293 NC(=O)C1CCN(CC(O)COc2ccc(F)cc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K18 compound treatment 0.179 -0.0326 -0.82 0.184 -0.024 -1.14 -1.3855 -0.9875 1223041 Maybridge4_001294 CC(=O)Nc1cccc(c1)n2nnc(SCc3cc(Cl)cc4COCOc34)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K19 compound treatment 0.226 0.0144 0.37 0.218 0.00997 0.47 0.5912 0.992 1546521 Maybridge4_001295 COc1ccc2[nH]c(cc2c1)C(=O)N3CCC(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K20 compound treatment 0.197 -0.0146 -0.37 0.201 -0.00703 -0.33 -0.4955 -0.9987 1729108 Maybridge4_001296 Cc1oc(cc1c2nc(no2)c3ccc(F)cc3)S(=O)(=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K21 compound treatment 0.222 0.0104 0.26 0.21 0.00197 0.09 0.2523 0.9018 3178447 Maybridge4_001297 Cc1ccc(C)n1c2nn(c3cccc(F)c23)S(=O)(=O)c4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K22 compound treatment 0.199 -0.0126 -0.32 0.212 0.00397 0.19 -0.092 -0.2495 1411945 Maybridge4_001298 Cc1ccc(Oc2ncccc2NS(=O)(=O)c3ccc(s3)c4ccccn4)c5CCCc51 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K23 mock treatment 0.199 -0.0126 -0.32 0.203 -0.00503 -0.24 -0.3929 -0.9899 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 K24 mock treatment 0.208 -0.00356 -0.09 0.21 0.00197 0.09 0.002 0.0156 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L01 compound treatment 0.213 0.00144 0.04 0.229 0.021 0.99 0.7265 0.7325 3178448 Maybridge4_001299 COCc1cc(O)nc(SCC(=O)c2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L02 compound treatment 0.218 0.00644 0.16 0.21 0.00197 0.09 0.1808 0.9647 3063562 Maybridge4_001300 Fc1ccc(cc1)S(=O)(=O)N2CCCN(CC2)c3nccc(n3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L03 compound treatment 0.211 -5.62E-4 -0.01 0.211 0.00297 0.14 0.0891 0.6321 3178449 Maybridge4_001301 Nc1nc(SCC(=O)c2cc(no2)c3ccccc3)ncc1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L04 compound treatment 0.203 -0.00856 -0.22 0.201 -0.00703 -0.33 -0.3882 -0.9784 1497829 Maybridge4_001302 CCCNC(=O)Nc1cc(ccc1O)S(=O)(=O)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L05 compound treatment 0.202 -0.00956 -0.24 0.2 -0.00803 -0.38 -0.4395 -0.9762 1614464 Maybridge4_001303 OC(CN(CCN1CCNC1=O)CC(O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L06 compound treatment 0.209 -0.00256 -0.06 0.196 -0.012 -0.57 -0.4481 -0.7826 1416766 Maybridge4_001304 Clc1ccc2scc(CNS(=O)(=O)c3cc(cs3)S(=O)(=O)c4ccccc4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L07 compound treatment 0.209 -0.00256 -0.06 0.21 0.00197 0.09 0.0199 0.1756 3063563 Maybridge4_001305 O=C(Nc1ccc2COC(=O)c2c1)c3cc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L08 compound treatment 0.201 -0.0106 -0.27 0.187 -0.021 -0.99 -0.892 -0.8663 3178450 Maybridge4_001306 Cc1cc(NC(=O)NCCNc2ncccc2C(F)(F)F)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L09 compound treatment 0.207 -0.00456 -0.12 0.212 0.00397 0.19 0.051 0.2317 3178451 Maybridge4_001307 FC(F)(F)c1ccnc(n1)N2CCN(CCNC(=O)c3cccs3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L10 compound treatment 0.198 -0.0136 -0.34 0.196 -0.012 -0.57 -0.6447 -0.9706 3063564 Maybridge4_001308 O=C(CSc1nccc(n1)c2cccs2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L11 compound treatment 0.193 -0.0186 -0.47 0.201 -0.00703 -0.33 -0.567 -0.9858 1340769 Maybridge4_001309 Cc1c(csc1C(=O)NC2CCN(Cc3ccccc3)CC2)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L12 compound treatment 0.207 -0.00456 -0.12 0.212 0.00397 0.19 0.051 0.2317 1452839 Maybridge4_001310 Clc1cccc(Oc2ccccc2)c1CNC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L13 compound treatment 0.203 -0.00856 -0.22 0.215 0.00697 0.33 0.0798 0.2024 1545947 Maybridge4_001311 Cc1ccc(cc1)S(=O)(=O)NC(=O)OCCn2ncc3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L14 compound treatment 0.208 -0.00356 -0.09 0.212 0.00397 0.19 0.0689 0.3311 1335669 Maybridge4_001312 O=C(Nc1ccccc1)Nc2ccccc2C(=O)NCC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L15 compound treatment 0.205 -0.00656 -0.17 0.206 -0.00203 -0.1 -0.1853 -0.9664 1301958 Maybridge4_001313 O=C1NCCN1CCNc2cccc(C#N)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L16 compound treatment 0.206 -0.00556 -0.14 0.214 0.00597 0.28 0.1 0.3172 1237826 Maybridge4_001314 OC(=O)c1cccc(NC(=O)c2nccnc2C(=O)O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L17 compound treatment 0.237 0.0254 0.64 0.245 0.037 1.75 1.6904 0.9078 1167798 Maybridge4_001315 CCOC(=O)C1CCN(CC1)c2ccccc2CN3CCCc4cc(C)ccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L18 compound treatment 0.21 -0.00156 -0.04 0.203 -0.00503 -0.24 -0.1962 -0.8133 1532681 Maybridge4_001316 O=C(NCC1CC1)c2ccccc2NS(=O)(=O)c3cccc4nonc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L19 compound treatment 0.198 -0.0136 -0.34 0.208 -3.45E-5 0.0 -0.2436 -0.7105 3178452 Maybridge4_001317 COc1ccc(OCCNC(=O)c2nccnc2C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L20 compound treatment 0.201 -0.0106 -0.27 0.205 -0.00303 -0.14 -0.2903 -0.9575 3063588 Maybridge4_001318 OC(=O)COCC(=O)Nc1ccc(cc1)n2ccc(n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L21 compound treatment 0.202 -0.00956 -0.24 0.208 -3.45E-5 0.0 -0.1721 -0.7119 1125657 Maybridge4_001319 NC(=O)C1CCN(CC1)C(=O)Nc2cc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L22 compound treatment 0.265 0.0534 1.35 0.286 0.078 3.69 3.5615 0.9073 3063589 Maybridge4_001320 Cc1ccc(cc1)S(=O)(=O)CCSCc2csc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L23 mock treatment 0.209 -0.00256 -0.06 0.204 -0.00403 -0.19 -0.1807 -0.897 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 L24 mock treatment 0.222 0.0104 0.26 0.209 9.66E-4 0.05 0.2189 0.8173 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M01 compound treatment 0.218 0.00644 0.16 0.222 0.014 0.66 0.5819 0.8558 1132483 Maybridge4_001321 N(c1ccccc1)c2ncnc3cc(sc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M02 compound treatment 0.212 4.38E-4 0.01 0.214 0.00597 0.28 0.2072 0.7343 1732345 Maybridge4_001322 OC(=O)CSCC(=O)N1CCN(CC1)S(=O)(=O)c2cc(Cl)cc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M03 compound treatment 0.205 -0.00656 -0.17 0.21 0.00197 0.09 -0.0516 -0.2715 1627433 Maybridge4_001323 NCCNC(=O)Cc1ccc(O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M04 compound treatment 0.289 0.0774 1.96 0.252 0.044 2.08 2.854 0.9996 1237825 Maybridge4_001324 O=C(Nc1nc2ccccc2c(=O)s1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M05 compound treatment 0.239 0.0274 0.69 0.246 0.038 1.79 1.7596 0.9145 1700739 Maybridge4_001325 OC(CSc1cccs1)CSc2ccccc2NC(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M06 compound treatment 0.212 4.38E-4 0.01 0.214 0.00597 0.28 0.2072 0.7343 1271443 Maybridge4_001326 COC(=O)c1ccc(n1C)S(=O)(=O)Nc2ccsc2C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M07 compound treatment 0.226 0.0144 0.37 0.225 0.017 0.8 0.8252 0.9365 3063590 Maybridge4_001327 S=C(NC(Cc1ccccc1)c2ccccc2)NC3CC4CC3C=C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M08 compound treatment 0.14 -0.0716 -1.81 0.146 -0.062 -2.93 -3.353 -0.9731 1434508 Maybridge4_001328 Fc1ccc2[nH]cc(CCCN3CCN(CC3)c4nc5cc(Cl)ccc5s4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M09 compound treatment 0.198 -0.0136 -0.34 0.197 -0.011 -0.52 -0.6113 -0.9793 1293074 Maybridge4_001329 COC(=O)c1cc(oc1C)S(=O)(=O)Nc2nn(C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M10 compound treatment 0.206 -0.00556 -0.14 0.201 -0.00703 -0.33 -0.3346 -0.9267 1681613 Maybridge4_001330 O=C(NCc1ccc2OCOc2c1)c3cc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M11 compound treatment 0.201 -0.0106 -0.27 0.207 -0.00103 -0.05 -0.2234 -0.8229 1565655 Maybridge4_001331 CC(C)(C)c1ccc(cc1)S(=O)(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M12 compound treatment 0.202 -0.00956 -0.24 0.203 -0.00503 -0.24 -0.3392 -1.0 1050571 Maybridge4_001332 OC(=O)CCc1cccnc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M13 compound treatment 0.203 -0.00856 -0.22 0.214 0.00597 0.28 0.0463 0.1303 1126449 Maybridge4_001333 COc1ccc(NC(=O)C2CCCCC2)cc1OC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M14 compound treatment 0.209 -0.00256 -0.06 0.214 0.00597 0.28 0.1536 0.5308 1537113 Maybridge4_001334 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2ccc3OCCOc3c2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M15 compound treatment 0.22 0.00844 0.21 0.2 -0.00803 -0.38 -0.1177 -0.2703 1458162 Maybridge4_001335 CC(C)(C)c1ccc(NC(=O)c2ccc(cc2)N3C(=O)CSCC3=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M16 compound treatment 0.175 -0.0366 -0.92 0.177 -0.031 -1.47 -1.691 -0.9752 1342126 Maybridge4_001336 NC(=O)NC(=O)Cc1nc2ccccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M17 compound treatment 0.199 -0.0126 -0.32 0.206 -0.00203 -0.1 -0.2926 -0.8817 1668027 Maybridge4_001337 OC(CNC1Cc2ccccc2C1)COc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M18 compound treatment 0.199 -0.0126 -0.32 0.21 0.00197 0.09 -0.1589 -0.4801 3063591 Maybridge4_001338 OC(=O)CSc1nc2cccnc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M19 compound treatment 0.205 -0.00656 -0.17 0.2 -0.00803 -0.38 -0.3859 -0.931 1290479 Maybridge4_001339 NC(=O)C1CCN(CC(O)COc2ccc3OCOc3c2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M20 compound treatment 0.196 -0.0156 -0.39 0.197 -0.011 -0.52 -0.6471 -0.9903 1132021 Maybridge4_001340 COC(=O)c1scc(C)c1NS(=O)(=O)c2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M21 compound treatment 0.227 0.0154 0.39 0.223 0.015 0.71 0.7762 0.9607 1157417 Maybridge4_001341 COc1ccc(cc1OC)S(=O)(=O)n2nc(n3c(C)ccc3C)c4c(F)cccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M22 compound treatment 0.2 -0.0116 -0.29 0.204 -0.00403 -0.19 -0.3416 -0.9786 1722963 Maybridge4_001342 Cc1nc(cn1C)S(=O)(=O)N2CCC(CC2)NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M23 mock treatment 0.202 -0.00956 -0.24 0.198 -0.01 -0.47 -0.5064 -0.9511 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 M24 mock treatment 0.213 0.00144 0.04 0.21 0.00197 0.09 0.0914 0.9161 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N01 compound treatment 0.23 0.0184 0.47 0.229 0.021 0.99 1.0304 0.9408 1329289 Maybridge4_001343 OC(=O)c1ccccc1C(=O)NCCN2CCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N02 compound treatment 0.204 -0.00756 -0.19 0.208 -3.45E-5 0.0 -0.1364 -0.7131 3178453 Maybridge4_001344 FC(F)(F)c1ccnc(n1)N2CCCN(CC2)S(=O)(=O)c3cccc4nonc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N03 compound treatment 0.202 -0.00956 -0.24 0.208 -3.45E-5 0.0 -0.1721 -0.7119 1118431 Maybridge4_001345 CCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N04 compound treatment 0.149 -0.0626 -1.58 0.156 -0.052 -2.46 -2.8578 -0.9772 1615128 Maybridge4_001346 CCS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N05 compound treatment 0.205 -0.00656 -0.17 0.214 0.00597 0.28 0.0821 0.2509 3178454 Maybridge4_001347 Cc1nc(cn1C)S(=O)(=O)NCCNc2ccc(nn2)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N06 compound treatment 0.211 -5.62E-4 -0.01 0.217 0.00897 0.42 0.2896 0.683 3063592 Maybridge4_001348 FC(F)(F)c1ccc(cc1)S(=O)(=O)Nc2ccc3COC(=O)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N07 compound treatment 0.201 -0.0106 -0.27 0.203 -0.00503 -0.24 -0.3571 -0.9983 1059288 Maybridge4_001349 O=C1NC(Nc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N08 compound treatment 0.188 -0.0236 -0.6 0.202 -0.00603 -0.29 -0.623 -0.9432 3063593 Maybridge4_001350 Cc1cc(NC(=O)Nc2ccccc2)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N09 compound treatment 0.207 -0.00456 -0.12 0.214 0.00597 0.28 0.1178 0.3868 3178455 Maybridge4_001351 COc1cccc(c1)C(=O)NCCN2CCN(CC2)c3nccc(n3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N10 compound treatment 0.211 -5.62E-4 -0.01 0.207 -0.00103 -0.05 -0.0446 -0.8764 1126742 Maybridge4_001352 Cc1cc(NC(=O)CCCC(=O)O)n(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N11 compound treatment 0.215 0.00344 0.09 0.211 0.00297 0.14 0.1606 0.9736 1374549 Maybridge4_001353 COc1ccccc1C2CCN(CC2)C(=O)c3scc(c3C)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N12 compound treatment 0.209 -0.00256 -0.06 0.21 0.00197 0.09 0.0199 0.1756 1540730 Maybridge4_001354 Cc1oc(cc1C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N13 compound treatment 0.212 4.38E-4 0.01 0.214 0.00597 0.28 0.2072 0.7343 1417640 Maybridge4_001355 O=C(Nc1cccc2ccccc12)OCCn3ncc4ccccc4c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N14 compound treatment 0.212 4.38E-4 0.01 0.215 0.00697 0.33 0.2407 0.7304 1318344 Maybridge4_001356 COC(=O)c1sccc1S(=O)(=O)Nc2ccc3OCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N15 compound treatment 0.204 -0.00756 -0.19 0.222 0.014 0.66 0.3316 0.4825 3178549 Maybridge4_001357 FC(F)(F)Oc1ccc(NC(=S)NCCN2CCNC2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N16 compound treatment 0.209 -0.00256 -0.06 0.214 0.00597 0.28 0.1536 0.5308 1460315 Maybridge4_001358 COc1ccc(OCC(O)CNC(=O)c2cc(nn2C)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N17 compound treatment 0.211 -5.62E-4 -0.01 0.204 -0.00403 -0.19 -0.1449 -0.7577 1196797 Maybridge4_001359 CCCc1c(cnn1c2ccccc2)C(=O)NC3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N18 compound treatment 0.203 -0.00856 -0.22 0.208 -3.45E-5 0.0 -0.1542 -0.7124 3178550 Maybridge4_001360 COc1cc(OCc2ccccc2)ccc1CN3CCN(CC3)c4ccc(cn4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N19 compound treatment 0.224 0.0124 0.31 0.222 0.014 0.66 0.6892 0.9425 1300856 Maybridge4_001361 O=C(NC1Cc2ccccc2C1)Nc3cc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N20 compound treatment 0.208 -0.00356 -0.09 0.208 -3.45E-5 0.0 -0.0648 -0.7198 1617412 Maybridge4_001362 OC(=O)CC(CC(=O)N1CCN(CC1)C(=O)c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N21 compound treatment 0.187 -0.0246 -0.62 0.173 -0.035 -1.66 -1.6102 -0.9104 1534103 Maybridge4_001363 OC(COc1ccc(cc1)c2csnn2)CN3CCN(CC3)C(c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N22 compound treatment 0.245 0.0334 0.85 0.285 0.077 3.64 3.1705 0.8488 3063594 Maybridge4_001364 Clc1ccc(c(Cl)c1)S(=O)(=O)CCSCc2csc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N23 mock treatment 0.207 -0.00456 -0.12 0.201 -0.00703 -0.33 -0.3167 -0.8998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 N24 mock treatment 0.214 0.00244 0.06 0.209 9.66E-4 0.05 0.0759 0.9891 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O01 compound treatment 0.226 0.0144 0.37 0.215 0.00697 0.33 0.4909 0.9987 1379542 Maybridge4_001365 CC(C)(C)c1cc2ncnc(N3CCCCC3)c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O02 compound treatment 0.214 0.00244 0.06 0.216 0.00797 0.38 0.3098 0.812 1268570 Maybridge4_001366 Cc1cc(OCC(=O)N(C2CCCCC2)c3ccccc3)c4ccccc4n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O03 compound treatment 0.253 0.0414 1.05 0.245 0.037 1.75 1.9765 0.9701 3063595 Maybridge4_001367 FC(F)(F)c1ccn(n1)S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O04 compound treatment 0.215 0.00344 0.09 0.221 0.013 0.61 0.4949 0.7994 1471781 Maybridge4_001368 Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O05 compound treatment 0.212 4.38E-4 0.01 0.207 -0.00103 -0.05 -0.0268 -0.5337 3178551 Maybridge4_001369 COC(=O)c1cn(Cc2ccc(Cl)cc2)cc(F)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O06 compound treatment 0.22 0.00844 0.21 0.216 0.00797 0.38 0.4171 0.9638 1122209 Maybridge4_001370 COC(=O)c1ccc(n1C)S(=O)(=O)N2CCCN(Cc3ccccc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O07 compound treatment 0.215 0.00344 0.09 0.21 0.00197 0.09 0.1272 0.9994 1177633 Maybridge4_001371 CC(C)(CCO)NC(=S)NC1CC2CC1C=C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O08 compound treatment 0.211 -5.62E-4 -0.01 0.209 9.66E-4 0.05 0.0222 0.4647 1162225 Maybridge4_001372 CCNC(=O)c1c(C)onc1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O09 compound treatment 0.211 -5.62E-4 -0.01 0.216 0.00797 0.38 0.2562 0.6799 3063596 Maybridge4_001373 Cc1csc2c(NCCCN3CCOCC3)ncnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O10 compound treatment 0.199 -0.0126 -0.32 0.202 -0.00603 -0.29 -0.4263 -0.9986 3178552 Maybridge4_001374 COc1ccc(cc1)c2cc(C(=O)Nc3ccc(F)cc3)c(o2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O11 compound treatment 0.21 -0.00156 -0.04 0.21 0.00197 0.09 0.0378 0.3741 3063597 Maybridge4_001375 Fc1ccc(cc1)S(=O)(=O)N2CCN=C(C=C2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O12 compound treatment 0.208 -0.00356 -0.09 0.211 0.00297 0.14 0.0354 0.2127 1566889 Maybridge4_001376 O=C(Nc1ccc2OCCOc2c1)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O13 compound treatment 0.22 0.00844 0.21 0.24 0.032 1.51 1.2194 0.799 3178553 Maybridge4_001377 CC(=O)Nc1c(c(nn1C)C(F)(F)F)c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O14 compound treatment 0.233 0.0214 0.54 0.239 0.031 1.46 1.4183 0.9086 1314147 Maybridge4_001378 CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)c2cc(Cl)sc2Cl)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O15 compound treatment 0.212 4.38E-4 0.01 0.213 0.00497 0.23 0.1738 0.7396 1617882 Maybridge4_001379 OC(=O)CC1(CC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)CCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O16 compound treatment 0.196 -0.0156 -0.39 0.201 -0.00703 -0.33 -0.5134 -0.9965 3063620 Maybridge4_001380 Cc1nc(nc(SCC(=O)c2ccc(F)cc2)c1Cl)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O17 compound treatment 0.203 -0.00856 -0.22 0.21 0.00197 0.09 -0.0874 -0.3709 1499688 Maybridge4_001381 NC(=O)C1CCN(Cn2nnc3ccccc23)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O18 compound treatment 0.205 -0.00656 -0.17 0.21 0.00197 0.09 -0.0516 -0.2715 1432924 Maybridge4_001382 COc1ccc(CCNC(=O)c2cc3ccccc3s2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O19 compound treatment 0.234 0.0224 0.57 0.215 0.00697 0.33 0.634 0.9665 1075902 Maybridge4_001383 COc1ccccc1NC(=O)Nc2ccccc2OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O20 compound treatment 0.205 -0.00656 -0.17 0.212 0.00397 0.19 0.0152 0.0609 3063621 Maybridge4_001384 Fc1ccc(cc1)S(=O)(=O)CCN2CCN=C(C=C2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O21 compound treatment 0.211 -5.62E-4 -0.01 0.207 -0.00103 -0.05 -0.0446 -0.8764 1600262 Maybridge4_001385 O=C(CC1(CC2CC3CC(C2)C1)C3)NCc4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O22 compound treatment 0.206 -0.00556 -0.14 0.218 0.00997 0.47 0.2337 0.4753 1226207 Maybridge4_001386 OC(=O)CCn1nc(ccc1=O)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O23 mock treatment 0.201 -0.0106 -0.27 0.202 -0.00603 -0.29 -0.3905 -0.9995 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 O24 mock treatment 0.231 0.0194 0.49 0.237 0.029 1.37 1.3157 0.9044 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P01 compound treatment 0.272 0.0604 1.53 0.266 0.058 2.74 3.0181 0.962 1550189 Maybridge4_001387 Cc1ccc(cc1)C(=O)NCCN2CCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P02 compound treatment 0.214 0.00244 0.06 0.222 0.014 0.66 0.5104 0.7698 3178554 Maybridge4_001388 Cc1ccsc1CNC(=O)Nc2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P03 compound treatment 0.212 4.38E-4 0.01 0.221 0.013 0.61 0.4412 0.7198 3063622 Maybridge4_001389 CCOC(=O)C(C#N)C1C(=C(N)Oc2c(C)cc(Cl)cc12)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P04 compound treatment 0.293 0.0814 2.06 0.279 0.071 3.35 3.8281 0.9725 1160881 Maybridge4_001390 COC(=O)c1sccc1c2ccc(CN3CCCc4cc(OC)ccc34)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P05 compound treatment 0.231 0.0194 0.49 0.235 0.027 1.27 1.2489 0.9141 1537339 Maybridge4_001391 COC(=O)c1sccc1S(=O)(=O)NC2CCS(=O)(=O)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P06 compound treatment 0.219 0.00744 0.19 0.229 0.021 0.99 0.8338 0.8265 3178555 Maybridge4_001392 O=C1OCc2ccc(NS(=O)(=O)c3ccccc3C#N)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P07 compound treatment 0.204 -0.00756 -0.19 0.207 -0.00103 -0.05 -0.1698 -0.8603 1343805 Maybridge4_001393 O=C(NC1CCN(Cc2ccccc2)CC1)Nc3cc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P08 compound treatment 0.218 0.00644 0.16 0.222 0.014 0.66 0.5819 0.8558 3063623 Maybridge4_001394 Cc1cc(NC(=O)NCc2ccccc2)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P09 compound treatment 0.223 0.0114 0.29 0.218 0.00997 0.47 0.5376 0.9725 3178556 Maybridge4_001395 FC(F)(F)c1ccnc(n1)N2CCN(CCNC(=O)c3ccc(Cl)cc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P10 compound treatment 0.221 0.00944 0.24 0.216 0.00797 0.38 0.435 0.9758 1315475 Maybridge4_001396 Cc1oc(cc1C(=O)NCc2csc3ccc(Cl)cc23)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P11 compound treatment 0.217 0.00544 0.14 0.223 0.015 0.71 0.5975 0.829 1707754 Maybridge4_001397 Cc1c(csc1C(=O)N2CCCc3cc(C)ccc23)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P12 compound treatment 0.214 0.00244 0.06 0.231 0.023 1.09 0.8113 0.746 1437749 Maybridge4_001398 CC(C)c1ccc(NC(=O)c2cc(oc2C)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P13 compound treatment 0.238 0.0264 0.67 0.224 0.016 0.75 1.0063 0.9982 3178557 Maybridge4_001399 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ccc(COC(=O)c3cccs3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P14 compound treatment 0.214 0.00244 0.06 0.216 0.00797 0.38 0.3098 0.812 1200741 Maybridge4_001400 CC(C)(CC(=O)O)CC(=O)N1CCN(CC1)c2ncccc2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P15 compound treatment 0.236 0.0244 0.62 0.226 0.018 0.85 1.0374 0.9878 1650074 Maybridge4_001401 CCOC(=O)c1ccc(NC(=S)NCCN2CCNC2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P16 compound treatment 0.226 0.0144 0.37 0.215 0.00697 0.33 0.4909 0.9987 1225431 Maybridge4_001402 COc1ccc(OCC(O)CNC(=O)c2cccnc2Oc3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P17 compound treatment 0.234 0.0224 0.57 0.219 0.011 0.52 0.7677 0.999 1670405 Maybridge4_001403 CCCc1c(cnn1c2ccccc2)C(=O)NC3Cc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P18 compound treatment 0.192 -0.0196 -0.49 0.206 -0.00203 -0.1 -0.4177 -0.8291 1600703 Maybridge4_001404 COc1cc(OCc2ccccc2)ccc1CN3CCC(CC3)C(=O)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P19 compound treatment 0.23 0.0184 0.47 0.215 0.00697 0.33 0.5625 0.9855 1497768 Maybridge4_001405 Fc1ccc(NC(=O)Nc2cc3ccccc3s2)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P20 compound treatment 0.224 0.0124 0.31 0.259 0.051 2.41 1.926 0.7927 1490941 Maybridge4_001406 Cc1nnsc1C(=O)NCc2c(Cl)cccc2Sc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P21 compound treatment 0.221 0.00944 0.24 0.217 0.00897 0.42 0.4684 0.9631 1271550 Maybridge4_001407 OC(CNCc1ccc2OCOc2c1)COc3ccc(cc3)c4csnn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P22 compound treatment 0.223 0.0114 0.29 0.224 0.016 0.75 0.7382 0.9133 3063624 Maybridge4_001408 CC1(C)CCc2cc(CN3CCN(CC3)c4ncc(cc4Cl)C(F)(F)F)ccc2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P23 mock treatment 0.22 0.00844 0.21 0.226 0.018 0.85 0.7514 0.8581 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2052 P24 mock treatment 0.242 0.0304 0.77 0.23 0.022 1.04 1.2784 0.9891 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A01 compound treatment 0.245 0.0348 0.88 0.244 0.0329 1.55 1.7204 0.9637 1291502 Maybridge4_001409 Fc1ccc(cc1)c2n[nH]cc2CN3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A02 compound treatment 0.218 0.00778 0.2 0.213 0.00187 0.09 0.2015 0.9346 1286225 Maybridge4_001410 O=C(NC1CCN(CC1)C(=O)OCc2ccccc2)Nc3ccccc3N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A03 compound treatment 0.233 0.0228 0.58 0.237 0.0259 1.22 1.2719 0.941 1251898 Maybridge4_001411 Cc1cc(C)c(SCC(=O)NCc2ccc3OCOc3c2)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A04 compound treatment 0.23 0.0198 0.5 0.225 0.0139 0.66 0.8172 0.9911 1262294 Maybridge4_001412 CCCCN1Cc2c([nH]c3cc(nn3c2=O)C(C)(C)C)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A05 compound treatment 0.249 0.0388 0.98 0.225 0.0139 0.66 1.1568 0.9808 1594634 Maybridge4_001413 OC(=O)CCCC(=O)NC1CCCc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A06 compound treatment 0.22 0.00978 0.25 0.214 0.00287 0.14 0.2707 0.9599 3178643 Maybridge4_001414 COc1cc2CCN(Cc3sc4ccccc4c3C)C(C)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A07 compound treatment 0.222 0.0118 0.3 0.218 0.00687 0.32 0.4402 0.9991 1319283 Maybridge4_001415 OC(CNC(=O)Nc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A08 compound treatment 0.232 0.0218 0.55 0.228 0.0169 0.8 0.9532 0.9837 1715585 Maybridge4_001416 Cc1cccc(NC(=O)c2ccco2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A09 compound treatment 0.231 0.0208 0.53 0.226 0.0149 0.7 0.8685 0.9897 1554836 Maybridge4_001417 CCCc1cnc(nc1)N2CCN(CC2)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A10 compound treatment 0.209 -0.00122 -0.03 0.201 -0.0101 -0.48 -0.3605 -0.751 3178644 Maybridge4_001418 O=S(=O)(Nc1ccccc1N2CCOCC2)c3ccc(s3)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A11 compound treatment 0.257 0.0468 1.18 0.255 0.0439 2.07 2.3027 0.9646 3178645 Maybridge4_001419 Cc1ccc(cc1)n2nc(cc2c3cccs3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A12 compound treatment 0.227 0.0168 0.42 0.223 0.0119 0.56 0.6967 0.9905 3063626 Maybridge4_001420 Oc1nnc(S)n1C2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A13 compound treatment 0.22 0.00978 0.25 0.216 0.00487 0.23 0.3375 0.9993 3178646 Maybridge4_001421 CN(C(=O)c1c(C)onc1c2c(Cl)cccc2Cl)c3nnc(s3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A14 compound treatment 0.237 0.0268 0.68 0.229 0.0179 0.84 1.076 0.994 3063627 Maybridge4_001422 N#Cc1sc2nc3ccccc3n2c1/N=C/N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A15 compound treatment 0.24 0.0298 0.75 0.224 0.0129 0.61 0.9625 0.9944 3178647 Maybridge4_001423 FC(F)(F)c1ccnc(n1)N2CCC(CC2)C(=O)Oc3ccccc3N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A16 compound treatment 0.242 0.0318 0.8 0.234 0.0229 1.08 1.3325 0.9893 1004868 Maybridge4_001424 Sc1ncnc2n(ncc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A17 compound treatment 0.226 0.0158 0.4 0.235 0.0239 1.13 1.0799 0.9024 1225276 Maybridge4_001425 COc1ccc(NC(=O)CC2N(CCNC2=O)C(=O)c3ccc(cc3)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A18 compound treatment 0.245 0.0348 0.88 0.208 -0.00313 -0.15 0.5171 0.5798 1212340 Maybridge4_001426 COc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A19 compound treatment 0.21 -2.19E-4 -0.01 0.189 -0.0221 -1.05 -0.7438 -0.7108 1490823 Maybridge4_001427 Fc1ccc(cc1)c2cn3cccc(OCc4ccc(Cl)c(Cl)c4)c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A20 compound treatment 0.246 0.0358 0.9 0.224 0.0129 0.61 1.0698 0.9813 1164040 Maybridge4_001428 Oc1ccccc1C(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A21 compound treatment 0.214 0.00378 0.1 0.201 -0.0101 -0.48 -0.2711 -0.555 1589639 Maybridge4_001429 O=C(Nc1ccc(OCc2ccccc2)cc1)N3CCN(CC3)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A22 compound treatment 0.227 0.0168 0.42 0.228 0.0169 0.8 0.8638 0.9564 1548910 Maybridge4_001430 CCOC(=O)Cc1csc(NS(=O)(=O)c2cn(C)cn2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A23 mock treatment 0.207 -0.00322 -0.08 0.23 0.0189 0.89 0.5731 0.6399 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 A24 mock treatment 0.223 0.0128 0.32 0.226 0.0149 0.7 0.7255 0.9378 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B01 compound treatment 0.236 0.0258 0.65 0.236 0.0249 1.18 1.2921 0.9613 3178648 Maybridge4_001431 Clc1ccc2c(Oc3ccc(NS(=O)(=O)c4ccc(s4)c5ccccn5)cn3)ncnc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B02 compound treatment 0.321 0.111 2.8 0.301 0.0899 4.25 4.9845 0.9796 3178649 Maybridge4_001432 O=C(c1sc(Nc2ccc3OCCOc3c2)nc1c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B03 compound treatment 0.24 0.0298 0.75 0.237 0.0259 1.22 1.3971 0.9729 1669153 Maybridge4_001433 CCc1ccc(cc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B04 compound treatment 0.208 -0.00222 -0.06 0.204 -0.00713 -0.34 -0.2781 -0.8136 3178650 Maybridge4_001434 O=C(NCc1ccsc1)c2ccc3OCCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B05 compound treatment 0.208 -0.00222 -0.06 0.207 -0.00413 -0.2 -0.1778 -0.8748 3063628 Maybridge4_001435 CCc1c(nnc2cc(C)nn12)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B06 compound treatment 0.206 -0.00422 -0.11 0.205 -0.00613 -0.29 -0.2804 -0.9078 1347207 Maybridge4_001436 COc1ccc(Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B07 compound treatment 0.234 0.0238 0.6 0.231 0.0199 0.94 1.0892 0.9768 1134750 Maybridge4_001437 CC(=O)Nc1ccc(NC(=O)Nc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B08 compound treatment 0.213 0.00278 0.07 0.207 -0.00413 -0.2 -0.0884 -0.4259 1513237 Maybridge4_001438 CSc1c2CCCCc2c(C#N)c3nc4ccccc4n13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B09 compound treatment 0.176 -0.0342 -0.87 0.168 -0.0431 -2.04 -2.0536 -0.9271 3178651 Maybridge4_001439 Fc1ccc(cc1)S(=O)(=O)CCSc2nnc(OC(=O)c3cccs3)n2C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B10 compound treatment 0.21 -2.19E-4 -0.01 0.211 -1.33E-4 -0.01 -0.0084 -0.9979 3063629 Maybridge4_001440 N#Cc1c(/N=C/N2CCCCC2)nc3CCCCc3c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B11 compound treatment 0.239 0.0288 0.73 0.227 0.0159 0.75 1.0449 0.9999 3178652 Maybridge4_001441 COC(=O)c1sccc1S(=O)(=O)N2CCN(CC2)C3c4ccccc4-c5ccccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B12 compound treatment 0.214 0.00378 0.1 0.211 -1.33E-4 -0.01 0.0631 0.6591 3063630 Maybridge4_001442 O=C(CN1C(=O)c2ccccc2S1(=O)=O)c3ccc4OCCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B13 compound treatment 0.219 0.00878 0.22 0.215 0.00387 0.18 0.2862 0.9953 1504288 Maybridge4_001443 COc1ccc(cc1)C(=O)Nc2ccc3[nH]ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B14 compound treatment 0.207 -0.00322 -0.08 0.209 -0.00213 -0.1 -0.1289 -0.9943 1589222 Maybridge4_001444 OC(=O)CCC(=O)NCC1COc2ccccc2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B15 compound treatment 0.231 0.0208 0.53 0.236 0.0249 1.18 1.2027 0.9341 1127725 Maybridge4_001445 CCOC(=O)c1nn(c2ccccc2)c3nc(Nc4ccc(C)cc4)cc(=O)n13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B16 compound treatment 0.283 0.0728 1.84 0.252 0.0409 1.93 2.6672 0.9997 1720808 Maybridge4_001446 O=C(CSc1ccccc1)N2c3ccccc3Sc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B17 compound treatment 0.206 -0.00422 -0.11 0.2 -0.0111 -0.53 -0.4476 -0.8335 1598554 Maybridge4_001447 COc1ccc(cc1)C(=O)c2c(NC(=O)C)sc3CN(CCc23)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B18 compound treatment 0.218 0.00778 0.2 0.213 0.00187 0.09 0.2015 0.9346 3063652 Maybridge4_001448 C/C(=N\O)/C(C)(C)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B19 compound treatment 0.195 -0.0152 -0.38 0.187 -0.0241 -1.14 -1.0788 -0.896 3063653 Maybridge4_001449 Oc1nnc(SCC(=O)c2ccc(cc2)N3CCOCC3)n1C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B20 compound treatment 0.2 -0.0102 -0.26 0.215 0.00387 0.18 -0.0534 -0.1688 3063654 Maybridge4_001450 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ccc(COC(=O)Nc3ccccc3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B21 compound treatment 0.213 0.00278 0.07 0.209 -0.00213 -0.1 -0.0216 -0.1756 3063655 Maybridge4_001451 Cc1cc2c(NC(=O)COCC(=O)O)cccc2nn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B22 compound treatment 0.204 -0.00622 -0.16 0.204 -0.00713 -0.34 -0.3496 -0.9397 3178653 Maybridge4_001452 CCOC(=O)N1CCC(CC1)NC(=O)c2snnc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B23 mock treatment 0.202 -0.00822 -0.21 0.199 -0.0121 -0.57 -0.5525 -0.9057 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 B24 mock treatment 0.231 0.0208 0.53 0.244 0.0329 1.55 1.4702 0.8964 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C01 compound treatment 0.217 0.00678 0.17 0.231 0.0199 0.94 0.7853 0.8226 3178654 Maybridge4_001453 COc1ccc(cc1)n2ccc(nc2=S)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C02 compound treatment 0.2 -0.0102 -0.26 0.201 -0.0101 -0.48 -0.5214 -0.958 1547772 Maybridge4_001454 Cc1c(cnn1c2ccc(F)cc2)C(=O)NC3CCN(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C03 compound treatment 0.204 -0.00622 -0.16 0.237 0.0259 1.22 0.7535 0.6112 1661624 Maybridge4_001455 Cc1ccc(cc1)C(=O)Nc2ccc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C04 compound treatment 0.206 -0.00422 -0.11 0.206 -0.00513 -0.24 -0.247 -0.9319 1628233 Maybridge4_001456 CCCCN1Cc2c(C1=O)n(CC(=O)c3ccc(OC)cc3)c4cc(nn4c2=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C05 compound treatment 0.196 -0.0142 -0.36 0.205 -0.00613 -0.29 -0.4592 -0.9943 1204335 Maybridge4_001457 O=C1N(CNc2ccccc2)C(=O)C3=C1CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C06 compound treatment 0.196 -0.0142 -0.36 0.197 -0.0141 -0.67 -0.7266 -0.9577 3178655 Maybridge4_001458 COc1ccccc1C2CCN(Cc3sc4ccccc4c3C)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C07 compound treatment 0.199 -0.0112 -0.28 0.201 -0.0101 -0.48 -0.5393 -0.9687 1326929 Maybridge4_001459 Cc1ccc(cc1C)C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C08 compound treatment 0.2 -0.0102 -0.26 0.196 -0.0151 -0.72 -0.6886 -0.9052 1479015 Maybridge4_001460 O=C(Nc1ccccc1N2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C09 compound treatment 0.203 -0.00722 -0.18 0.2 -0.0111 -0.53 -0.5012 -0.8997 1487787 Maybridge4_001461 CCCc1cnc(nc1)N2CCN(CC2)S(=O)(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C10 compound treatment 0.189 -0.0212 -0.54 0.199 -0.0121 -0.57 -0.7849 -0.9994 3063656 Maybridge4_001462 Cn1cc(c(n1)C(F)(F)F)S(=O)(=O)Nc2ccccc2N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C11 compound treatment 0.206 -0.00422 -0.11 0.184 -0.0271 -1.28 -0.9824 -0.7633 3178656 Maybridge4_001463 COc1ccc(cc1)n2nc(cc2c3cccs3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C12 compound treatment 0.27 0.0598 1.51 0.257 0.0459 2.17 2.6019 0.9844 3063657 Maybridge4_001464 C(/N=C/1\S/C(=N/c2ccccc2)/C/3=C1/CCCC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C13 compound treatment 0.209 -0.00122 -0.03 0.199 -0.0121 -0.57 -0.4274 -0.744 1606533 Maybridge4_001465 OC(=O)CC(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C14 compound treatment 0.219 0.00878 0.22 0.204 -0.00713 -0.34 -0.0815 -0.2018 3178742 Maybridge4_001466 Clc1ccc(/C=N/n2cnc3n(ncc3c2=N)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C15 compound treatment 0.203 -0.00722 -0.18 0.219 0.00787 0.37 0.1339 0.3232 1551950 Maybridge4_001467 CCOC(=O)c1cn(nc1N)C(=O)CCSc2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C16 compound treatment 0.206 -0.00422 -0.11 0.23 0.0189 0.89 0.5552 0.6181 1274385 Maybridge4_001468 CCOC(=O)C1=C(N)Oc2c(C1c3ccccc3)c(=O)oc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C17 compound treatment 0.199 -0.0112 -0.28 0.198 -0.0131 -0.62 -0.6396 -0.937 1585094 Maybridge4_001469 O=S(=O)(N(CCC#N)Cc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C18 compound treatment 0.186 -0.0242 -0.61 0.188 -0.0231 -1.09 -1.2063 -0.9624 1144333 Maybridge4_001470 CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C19 compound treatment 0.194 -0.0162 -0.41 0.196 -0.0151 -0.72 -0.7958 -0.9651 1395168 Maybridge4_001471 OC(=O)c1ccccc1C(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C20 compound treatment 0.198 -0.0122 -0.31 0.197 -0.0141 -0.67 -0.6909 -0.9386 3178743 Maybridge4_001472 Oc1nnc(SCC(=O)c2ccc3OCCOc3c2)n1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C21 compound treatment 0.195 -0.0152 -0.38 0.193 -0.0181 -0.86 -0.8782 -0.9347 1500505 Maybridge4_001473 CCOC(=O)c1cc(C)nc(N2CCC(CC2)C(=O)N)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C22 compound treatment 0.195 -0.0152 -0.38 0.188 -0.0231 -1.09 -1.0454 -0.9017 3178744 Maybridge4_001474 CCOC(=O)c1cnn(C(=O)c2snnc2C)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C23 mock treatment 0.193 -0.0172 -0.44 0.196 -0.0151 -0.72 -0.8137 -0.9716 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 C24 mock treatment 0.223 0.0128 0.32 0.214 0.00287 0.14 0.3243 0.9256 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D01 compound treatment 0.225 0.0148 0.37 0.245 0.0339 1.6 1.3963 0.8493 1160532 Maybridge4_001475 Clc1ccc2c(Oc3ccc(NC(=O)Nc4ccccc4)cn3)ncnc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D02 compound treatment 0.19 -0.0202 -0.51 0.183 -0.0281 -1.33 -1.3019 -0.9137 3063658 Maybridge4_001476 Oc1ccc(cc1O)C(=O)CN2C(=O)c3ccccc3S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D03 compound treatment 0.225 0.0148 0.37 0.231 0.0199 0.94 0.9283 0.9184 1237081 Maybridge4_001477 CN(C1CCCCC1)S(=O)(=O)c2ccc3ccccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D04 compound treatment 0.182 -0.0282 -0.71 0.181 -0.0301 -1.42 -1.5118 -0.9489 3063659 Maybridge4_001478 OC(CN1CCN(CC1)C2c3ccccc3-c4ccccc24)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D05 compound treatment 0.228 0.0178 0.45 0.221 0.00987 0.47 0.6477 0.9998 1413068 Maybridge4_001479 COC(=O)c1nn(c2ccccc2)c(=O)c3c(N)sc(C)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D06 compound treatment 0.199 -0.0112 -0.28 0.198 -0.0131 -0.62 -0.6396 -0.937 3178745 Maybridge4_001480 C(On1nnc2ccccc12)c3ccccc3COn4nnc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D07 compound treatment 0.203 -0.00722 -0.18 0.201 -0.0101 -0.48 -0.4678 -0.9125 3063660 Maybridge4_001481 CCN(C(=O)c1ccc2OCCc2c1)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D08 compound treatment 0.204 -0.00622 -0.16 0.206 -0.00513 -0.24 -0.2828 -0.9779 1525376 Maybridge4_001482 CC(=O)N(C(=O)C)c1cc(C)c(C#N)c2nc3ccccc3n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D09 compound treatment 0.201 -0.00922 -0.23 0.207 -0.00413 -0.2 -0.303 -0.9962 3063661 Maybridge4_001483 Cc1nnsc1c2nnc(SCC(=O)c3ccc(C)cc3)n2C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D10 compound treatment 0.222 0.0118 0.3 0.215 0.00387 0.18 0.3399 0.9725 1489082 Maybridge4_001484 Cn1c2ccccc2n3c(=O)cc(c(C#N)c13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D11 compound treatment 0.209 -0.00122 -0.03 0.205 -0.00613 -0.29 -0.2268 -0.7779 1735545 Maybridge4_001485 CN(CCc1ccccn1)C(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D12 compound treatment 0.117 -0.0932 -2.36 0.121 -0.0901 -4.26 -4.6794 -0.961 3178746 Maybridge4_001486 Oc1ccccc1C(=O)NC(=O)c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D13 compound treatment 0.206 -0.00422 -0.11 0.204 -0.00713 -0.34 -0.3139 -0.8874 3178747 Maybridge4_001487 C1CCC(CC1)/N=C/2\S/C(=N\c3ccccc3)/C/4=C2/CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D14 compound treatment 0.201 -0.00922 -0.23 0.201 -0.0101 -0.48 -0.5035 -0.9452 3063662 Maybridge4_001488 OC(=O)CCCC(=O)N1CCN(CC1)c2ncccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D15 compound treatment 0.253 0.0428 1.08 0.246 0.0349 1.65 1.9303 0.9791 1539797 Maybridge4_001489 CCOC(=O)C1=NN(c2ccccc2)C3(C1c4ccc(C)cc4)C(=O)c5ccccc5C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D16 compound treatment 0.194 -0.0162 -0.41 0.202 -0.00913 -0.43 -0.5953 -0.9997 1582785 Maybridge4_001490 Cc1cc(C)c2c(n1)sc3c(=O)n(CC(=O)c4ccccc4)cnc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D17 compound treatment 0.217 0.00678 0.17 0.209 -0.00213 -0.1 0.0499 0.251 3178748 Maybridge4_001491 OC(=O)c1ccc(cc1)c2cn3cccnc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D18 compound treatment 0.204 -0.00622 -0.16 0.204 -0.00713 -0.34 -0.3496 -0.9397 3063663 Maybridge4_001492 C/C(=N\O)/C(C)(C)Nc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D19 compound treatment 0.288 0.0778 1.97 0.343 0.132 6.23 5.7985 0.8871 1236138 Maybridge4_001493 Cc1nc(Nc2ccccc2)sc1C(=O)c3cc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D20 compound treatment 0.207 -0.00322 -0.08 0.205 -0.00613 -0.29 -0.2626 -0.8719 3063664 Maybridge4_001494 FC(F)(F)c1ccccc1NS(=O)(=O)c2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D21 compound treatment 0.208 -0.00222 -0.06 0.202 -0.00913 -0.43 -0.345 -0.7923 3178749 Maybridge4_001495 O=C(NCCN1CCNC1=O)c2ccc3nccnc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D22 compound treatment 0.241 0.0308 0.78 0.235 0.0239 1.13 1.3481 0.9836 3178750 Maybridge4_001496 Cc1nc(cs1)c2ccc(s2)S(=O)(=O)N3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D23 mock treatment 0.206 -0.00422 -0.11 0.207 -0.00413 -0.2 -0.2136 -0.9595 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 D24 mock treatment 0.216 0.00578 0.15 0.211 -1.33E-4 -0.01 0.0989 0.676 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E01 compound treatment 0.149 -0.0612 -1.55 0.177 -0.0341 -1.61 -2.2354 -0.9998 3063665 Maybridge4_001497 Cc1ccc(cc1)c2ccn(c3ccc(C)c(Cl)c3)c(=S)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E02 compound treatment 0.215 0.00478 0.12 0.213 0.00187 0.09 0.1479 0.988 1172555 Maybridge4_001498 O=C(Nc1ccc(cc1)c2cn3CCSc3n2)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E03 compound treatment 0.21 -2.19E-4 -0.01 0.205 -0.00613 -0.29 -0.2089 -0.7205 1326393 Maybridge4_001499 OC(=O)c1ccccc1C(=O)N2CCN(Cc3ccncc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E04 compound treatment 0.203 -0.00722 -0.18 0.2 -0.0111 -0.53 -0.5012 -0.8997 1616068 Maybridge4_001500 Clc1ccccc1N2CCN(CC2)C3=Cc4ccccc4CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E05 compound treatment 0.204 -0.00622 -0.16 0.199 -0.0121 -0.57 -0.5168 -0.8689 1429251 Maybridge4_001501 O=C(NC1CCCc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E06 compound treatment 0.208 -0.00222 -0.06 0.194 -0.0171 -0.81 -0.6124 -0.7543 1274546 Maybridge4_001502 Cc1c(CN2CCc3ccccc3C2)sc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E07 compound treatment 0.209 -0.00122 -0.03 0.204 -0.00713 -0.34 -0.2602 -0.7685 1237910 Maybridge4_001503 O=C(Nc1ccc(CN2CCS(=O)(=O)CC2)cc1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E08 compound treatment 0.206 -0.00422 -0.11 0.21 -0.00113 -0.05 -0.1133 -0.9493 1710600 Maybridge4_001504 Cn1cnc(c1)S(=O)(=O)Nc2ccccc2N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E09 compound treatment 0.208 -0.00222 -0.06 0.209 -0.00213 -0.1 -0.111 -0.9617 1424693 Maybridge4_001505 Cc1ccc(NC(=O)N(CCC(=O)O)Cc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E10 compound treatment 0.216 0.00578 0.15 0.212 8.67E-4 0.04 0.1323 0.8717 1251028 Maybridge4_001506 CC(C)(C)c1cn2cccc(OCc3ccc(Cl)c(Cl)c3)c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E11 compound treatment 0.214 0.00378 0.1 0.216 0.00487 0.23 0.2303 0.9243 1143941 Maybridge4_001507 O=S(=O)(NC1CCCc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E12 compound treatment 0.187 -0.0232 -0.59 0.199 -0.0121 -0.57 -0.8207 -0.9999 3178751 Maybridge4_001508 Nc1c(cnn1c2ccccc2)c3n[nH]c(=S)n3c4ccc(Cl)cc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E13 compound treatment 0.211 7.81E-4 0.02 0.211 -1.33E-4 -0.01 0.0095 0.4587 3063666 Maybridge4_001509 FC(F)(F)c1ccn(n1)c2ccc(NC(=O)Nc3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E14 compound treatment 0.266 0.0558 1.41 0.263 0.0519 2.45 2.731 0.9655 3178752 Maybridge4_001510 CCOC(=O)COc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E15 compound treatment 0.219 0.00878 0.22 0.206 -0.00513 -0.24 -0.0146 -0.0444 1607723 Maybridge4_001511 CCOC(=O)c1cnn(C(=O)c2c(C)nc3ccccn23)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E16 compound treatment 0.204 -0.00622 -0.16 0.193 -0.0181 -0.86 -0.7173 -0.8231 1572679 Maybridge4_001512 Cc1nn(c2ccccc2)c3[nH]c(=O)c(C#N)c(c4cccs4)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E17 compound treatment 0.213 0.00278 0.07 0.207 -0.00413 -0.2 -0.0884 -0.4259 1609957 Maybridge4_001513 O=S(=O)(N(CCC#N)CCc1ccccn1)c2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E18 compound treatment 0.204 -0.00622 -0.16 0.206 -0.00513 -0.24 -0.2828 -0.9779 1377637 Maybridge4_001514 S=C(Nc1ccc2OCCOc2c1)Nc3ccccc3N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E19 compound treatment 0.205 -0.00522 -0.13 0.202 -0.00913 -0.43 -0.3986 -0.8829 1175800 Maybridge4_001515 OC(=O)CCC(=O)NC1CCCCNC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E20 compound treatment 0.183 -0.0272 -0.69 0.173 -0.0381 -1.8 -1.7613 -0.9128 1593716 Maybridge4_001516 CC(c1ccccc1)n2c(O)nnc2SCc3cc(=O)oc4cc(O)ccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E21 compound treatment 0.208 -0.00222 -0.06 0.205 -0.00613 -0.29 -0.2447 -0.8285 1417192 Maybridge4_001517 CCOC(=O)C1CCN(CC1)C(=O)c2ccc(CC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E22 compound treatment 0.195 -0.0152 -0.38 0.206 -0.00513 -0.24 -0.4437 -0.9753 3063667 Maybridge4_001518 Cc1nnsc1c2nnc(SCC(=O)N(C3CCCCC3)c4ccccc4)n2C5CC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E23 mock treatment 0.203 -0.00722 -0.18 0.203 -0.00813 -0.38 -0.4009 -0.942 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 E24 mock treatment 0.216 0.00578 0.15 0.211 -1.33E-4 -0.01 0.0989 0.676 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F01 compound treatment 0.208 -0.00222 -0.06 0.216 0.00487 0.23 0.123 0.5195 1399434 Maybridge4_001519 Cc1ccc(cc1)C(O)COC2=NCNc3cc(Cl)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F02 compound treatment 0.216 0.00578 0.15 0.208 -0.00313 -0.15 -0.0014 -0.0066 3063693 Maybridge4_001520 Clc1ccc(c(Cl)c1)S(=O)(=O)CCN2C(=O)c3ccccc3S2(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F03 compound treatment 0.207 -0.00322 -0.08 0.208 -0.00313 -0.15 -0.1623 -0.9602 1228123 Maybridge4_001521 COC(=O)c1cc(oc1C)S(=O)(=O)N(C)C2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F04 compound treatment 0.211 7.81E-4 0.02 0.207 -0.00413 -0.2 -0.1242 -0.6324 3063694 Maybridge4_001522 Cc1nc(sc1c2nnc(o2)c3cccc4ccccc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F05 compound treatment 0.189 -0.0212 -0.54 0.195 -0.0161 -0.76 -0.9186 -0.9852 1500694 Maybridge4_001523 CC(=O)Nc1cc(nn(c2ccccc2)c1=O)C(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F06 compound treatment 0.214 0.00378 0.1 0.209 -0.00213 -0.1 -0.0037 -0.0267 3063695 Maybridge4_001524 S=c1[nH]nc(c2ccncc2)n1/N=C/c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F07 compound treatment 0.22 0.00978 0.25 0.215 0.00387 0.18 0.3041 0.9889 1217417 Maybridge4_001525 CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C(=O)c4ccccc4C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F08 compound treatment 0.223 0.0128 0.32 0.21 -0.00113 -0.05 0.1906 0.5819 1688932 Maybridge4_001526 NNC(=O)Cn1nc(c2ccccc2)c(c(C#N)c1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F09 compound treatment 0.252 0.0418 1.06 0.247 0.0359 1.7 1.9459 0.9741 3178837 Maybridge4_001527 CCc1cc(C(=O)c2ccc(OC)cc2)c(NC(=O)c3ccc(cc3)C(F)(F)F)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F10 compound treatment 0.385 0.175 4.42 0.346 0.135 6.38 7.6329 0.984 1686628 Maybridge4_001528 NNC(=O)c1oc2nc(cc(c3ccccc3)c2c1N)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F11 compound treatment 0.204 -0.00622 -0.16 0.205 -0.00613 -0.29 -0.3162 -0.9587 1119276 Maybridge4_001529 CN(CCc1ccccn1)C(=O)NS(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F12 compound treatment 0.208 -0.00222 -0.06 0.203 -0.00813 -0.38 -0.3115 -0.8018 3063696 Maybridge4_001530 Fc1ccc(cc1)C(=O)CN2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F13 compound treatment 0.21 -2.19E-4 -0.01 0.211 -1.33E-4 -0.01 -0.0084 -0.9979 1398696 Maybridge4_001531 Cn1c(SCc2n[nH]c(=S)n2CC=C)nnc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F14 compound treatment 0.21 -2.19E-4 -0.01 0.205 -0.00613 -0.29 -0.2089 -0.7205 3063697 Maybridge4_001532 OC(=O)c1ccccc1C(=O)N2CCN(CC2)c3ncccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F15 compound treatment 0.225 0.0148 0.37 0.215 0.00387 0.18 0.3935 0.9459 3178838 Maybridge4_001533 Fc1ccc(cc1)C(=O)COc2nnc(SCCS(=O)(=O)c3ccc(F)cc3)n2C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F16 compound treatment 0.211 7.81E-4 0.02 0.217 0.00587 0.28 0.2101 0.7556 3063698 Maybridge4_001534 O=C/1N(Cc2ccccc2)c3ccccc3\C1=N\c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F17 compound treatment 0.247 0.0368 0.93 0.232 0.0209 0.99 1.3551 0.9996 3178839 Maybridge4_001535 CCOC(=O)C1=NN(C(=C2C(=O)c3ccccc3C2=O)C1c4cccs4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F18 compound treatment 0.16 -0.0502 -1.27 0.142 -0.0691 -3.27 -3.2087 -0.9152 3063699 Maybridge4_001536 COc1ccc(cc1OC)C(=O)NC(=O)c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F19 compound treatment 0.209 -0.00122 -0.03 0.204 -0.00713 -0.34 -0.2602 -0.7685 1600649 Maybridge4_001537 O=C(N1CCOCC1)c2ccc3OCCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F20 compound treatment 0.235 0.0248 0.63 0.231 0.0199 0.94 1.1071 0.9806 3063700 Maybridge4_001538 CCN(c1cccc2ccccc12)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F21 compound treatment 0.216 0.00578 0.15 0.219 0.00787 0.37 0.3663 0.9168 3178840 Maybridge4_001539 O=C(NCCc1ccccn1)c2ccc3nccnc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F22 compound treatment 0.208 -0.00222 -0.06 0.212 8.67E-4 0.04 -0.0107 -0.154 3178841 Maybridge4_001540 CC(C)(C)OC(=O)N1CCCN(CC1)C(=O)c2cccnc2Oc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F23 mock treatment 0.207 -0.00322 -0.08 0.205 -0.00613 -0.29 -0.2626 -0.8719 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 F24 mock treatment 0.221 0.0108 0.27 0.211 -1.33E-4 -0.01 0.1883 0.6906 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G01 compound treatment 0.167 -0.0432 -1.09 0.172 -0.0391 -1.85 -2.0808 -0.9684 3063701 Maybridge4_001541 COc1ccc(cc1n2ccc(nc2=S)c3ccc(C)cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G02 compound treatment 0.214 0.00378 0.1 0.223 0.0119 0.56 0.4643 0.8158 1377005 Maybridge4_001542 Cc1ccc(cc1C)C(=O)Nc2ccc(cc2)c3cn4CCSc4n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G03 compound treatment 0.267 0.0568 1.44 0.264 0.0529 2.5 2.7823 0.9654 1733649 Maybridge4_001543 CC(C)c1ccc(NC(=O)CSCc2csc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G04 compound treatment 0.233 0.0228 0.58 0.223 0.0119 0.56 0.8039 0.9999 1177034 Maybridge4_001544 Cc1ccc(cc1)n2nnnc2c3c[nH]c4cc(Cl)c(F)cc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G05 compound treatment 0.236 0.0258 0.65 0.228 0.0169 0.8 1.0247 0.995 3178842 Maybridge4_001545 Clc1ccc2OCC(=Cc2c1)C(=O)NC3CCCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G06 compound treatment 0.223 0.0128 0.32 0.216 0.00487 0.23 0.3912 0.9861 1406389 Maybridge4_001546 CCCCc1ccc(NC(=O)Nc2ccc(cc2)N3CCCCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G07 compound treatment 0.216 0.00578 0.15 0.206 -0.00513 -0.24 -0.0682 -0.2409 1501125 Maybridge4_001547 Cc1nnsc1C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G08 compound treatment 0.225 0.0148 0.37 0.227 0.0159 0.75 0.7946 0.9482 3063702 Maybridge4_001548 CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(sc2C(F)(F)F)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G09 compound treatment 0.202 -0.00822 -0.21 0.213 0.00187 0.09 -0.0845 -0.3745 1046775 Maybridge4_001549 O=C1CCN(Cc2ccccc2)C(=O)N1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G10 compound treatment 0.208 -0.00222 -0.06 0.21 -0.00113 -0.05 -0.0776 -0.9997 1245508 Maybridge4_001550 Clc1ccc(Cl)c(NC(=O)CC2N(CCNC2=O)C(=O)Nc3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G11 compound treatment 0.205 -0.00522 -0.13 0.207 -0.00413 -0.2 -0.2315 -0.9817 3063703 Maybridge4_001551 COc1ccc(OCC2CN=C(Nc3ccc(C)cc3)S2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G12 compound treatment 0.191 -0.0192 -0.49 0.198 -0.0131 -0.62 -0.7826 -0.9926 3178843 Maybridge4_001552 Clc1ccc(/C=N/n2cnc3n(ncc3c2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G13 compound treatment 0.192 -0.0182 -0.46 0.202 -0.00913 -0.43 -0.631 -0.9995 3063704 Maybridge4_001553 CC(C)N(CCC#N)C(=O)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G14 compound treatment 0.184 -0.0262 -0.66 0.199 -0.0121 -0.57 -0.8743 -0.9974 1165894 Maybridge4_001554 Cn1c(SCC=C)nnc1c2oc3nc(cc(c4ccccc4)c3c2N)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G15 compound treatment 0.208 -0.00222 -0.06 0.203 -0.00813 -0.38 -0.3115 -0.8018 3063705 Maybridge4_001555 Cc1ccc(cc1)C(O)CSc2nnc(c3ccc4ccccc4c3)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G16 compound treatment 0.202 -0.00822 -0.21 0.199 -0.0121 -0.57 -0.5525 -0.9057 3178844 Maybridge4_001556 CC1CCc2c(C1)sc3ncn(CC=C)c(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G17 compound treatment 0.229 0.0188 0.47 0.217 0.00587 0.28 0.5319 0.9672 1415511 Maybridge4_001557 CC(C)c1ccc(NC(=O)COc2ncnc3cc(Cl)ccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G18 compound treatment 0.204 -0.00622 -0.16 0.201 -0.0101 -0.48 -0.4499 -0.8924 3063706 Maybridge4_001558 CN(C1CCCCC1)C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G19 compound treatment 0.207 -0.00322 -0.08 0.207 -0.00413 -0.2 -0.1957 -0.9246 1222950 Maybridge4_001559 COc1ccc(Cc2nnc(SCC3CC3)n2c4ccc(F)cc4)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G20 compound treatment 0.184 -0.0262 -0.66 0.179 -0.0321 -1.52 -1.5429 -0.9309 3063707 Maybridge4_001560 Oc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1Cc4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G21 compound treatment 0.212 0.00178 0.05 0.211 -1.33E-4 -0.01 0.0274 0.6023 1138850 Maybridge4_001561 CCOC(=O)C1CCN(CC1)C(=O)C2Cc3ccccc3N2C(=O)OCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G22 compound treatment 0.195 -0.0152 -0.38 0.196 -0.0151 -0.72 -0.7779 -0.9577 3063708 Maybridge4_001562 O=S(=O)(Nc1ccccc1C#N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G23 mock treatment 0.199 -0.0112 -0.28 0.205 -0.00613 -0.29 -0.4056 -0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 G24 mock treatment 0.208 -0.00222 -0.06 0.215 0.00387 0.18 0.0896 0.4685 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H01 compound treatment 0.223 0.0128 0.32 0.225 0.0139 0.66 0.692 0.9469 3178845 Maybridge4_001563 Oc1nnc(SCCS(=O)(=O)c2ccc(F)cc2)n1Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H02 compound treatment 0.217 0.00678 0.17 0.2 -0.0111 -0.53 -0.2509 -0.4533 3063709 Maybridge4_001564 Cc1noc(C)c1c2nc(CN3C(=O)c4ccccc4S3(=O)=O)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H03 compound treatment 0.21 -2.19E-4 -0.01 0.2 -0.0111 -0.53 -0.3761 -0.7145 3178846 Maybridge4_001565 OC(=O)COCC(=O)Nc1ccc(Oc2cccc(c2)C(F)(F)F)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H04 compound treatment 0.198 -0.0122 -0.31 0.193 -0.0181 -0.86 -0.8246 -0.905 1968939 Maybridge4_001566 CC(C)(CC(=O)O)CC(=O)N1CCN(CC1)C2c3ccccc3-c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H05 compound treatment 0.206 -0.00422 -0.11 0.189 -0.0221 -1.05 -0.8153 -0.7752 3178847 Maybridge4_001567 COC(=O)C1N(N=C(C=C1C(=O)OC)C(=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H06 compound treatment 0.212 0.00178 0.05 0.204 -0.00713 -0.34 -0.2066 -0.6073 1661945 Maybridge4_001568 Clc1cccc(NC(=O)N2CCCn3c(SCC=C)nnc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H07 compound treatment 0.211 7.81E-4 0.02 0.192 -0.0191 -0.9 -0.6256 -0.6915 3178848 Maybridge4_001569 Oc1nnc(SCC(=O)Nc2ccccc2)n1Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H08 compound treatment 0.223 0.0128 0.32 0.208 -0.00313 -0.15 0.1238 0.3482 1169532 Maybridge4_001570 NNC(=O)CN1c2ccccc2Sc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H09 compound treatment 0.261 0.0508 1.28 0.252 0.0409 1.93 2.2739 0.9803 3178849 Maybridge4_001571 Clc1cc(Cl)cc(Oc2ccc(o2)C(=O)NC3Cc4ccccc4C3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H10 compound treatment 0.222 0.0118 0.3 0.208 -0.00313 -0.15 0.1059 0.3183 3063710 Maybridge4_001572 N#Cc1sc2nc3ccccc3n2c1/N=C/c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H11 compound treatment 0.213 0.00278 0.07 0.199 -0.0121 -0.57 -0.3559 -0.6158 1394169 Maybridge4_001573 O=C(Nc1ccc(OCc2ccccc2)cc1)N3CCN(CC3)C(=O)C4COc5ccccc5O4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H12 compound treatment 0.209 -0.00122 -0.03 0.199 -0.0121 -0.57 -0.4274 -0.744 3063711 Maybridge4_001574 O=C1Nc2ccccc2C1Cc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H13 compound treatment 0.256 0.0458 1.16 0.242 0.0309 1.46 1.8502 0.9934 1163008 Maybridge4_001575 S=C(Nc1ccccc1)C(C#N)c2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H14 compound treatment 0.224 0.0138 0.35 0.224 0.0129 0.61 0.6765 0.965 3063712 Maybridge4_001576 NS(=O)(=O)c1ccc(cc1)N(S(=O)(=O)c2ccccc2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H15 compound treatment 0.239 0.0288 0.73 0.229 0.0179 0.84 1.1118 0.9972 3178934 Maybridge4_001577 CC(C)(C)c1ccc(cc1)c2noc(CSc3nnc(O)n3c4cccnc4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H16 compound treatment 0.213 0.00278 0.07 0.206 -0.00513 -0.24 -0.1219 -0.4824 1688554 Maybridge4_001578 CCNc1nc(SCC(=O)OCC)nc2sc3CC(C)CCc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H17 compound treatment 0.21 -2.19E-4 -0.01 0.203 -0.00813 -0.38 -0.2758 -0.7172 1408340 Maybridge4_001579 O=C1c2ccccc2-c3c1cnc4c(cnn34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H18 compound treatment 0.209 -0.00122 -0.03 0.192 -0.0191 -0.9 -0.6614 -0.7308 3063713 Maybridge4_001580 O=C(NCC1CC1)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H19 compound treatment 0.25 0.0398 1.01 0.258 0.0469 2.22 2.2778 0.9362 1279297 Maybridge4_001581 Cc1ccc(Oc2ncccc2NC(=O)Nc3ccccc3)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H20 compound treatment 0.205 -0.00522 -0.13 0.205 -0.00613 -0.29 -0.2983 -0.9365 3178935 Maybridge4_001582 Cn1cnc(c1)S(=O)(=O)N(Cc2ccccc2)Cc3ccccc3N4CCC(CC4)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H21 compound treatment 0.229 0.0188 0.47 0.248 0.0369 1.74 1.5681 0.8681 3063714 Maybridge4_001583 CC(c1ccccc1)n2c(O)nnc2SCC(=O)c3csc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H22 compound treatment 0.232 0.0218 0.55 0.253 0.0419 1.98 1.7889 0.8708 3178936 Maybridge4_001584 C1C(=Nc2ccccc2N=C1c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H23 mock treatment 0.207 -0.00322 -0.08 0.206 -0.00513 -0.24 -0.2291 -0.8952 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 H24 mock treatment 0.2 -0.0102 -0.26 0.214 0.00287 0.14 -0.0869 -0.2977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I01 compound treatment 0.224 0.0138 0.35 0.218 0.00687 0.32 0.4759 0.9994 3063715 Maybridge4_001585 Fc1ccc(cc1)c2oncc2c3nnnn3c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I02 compound treatment 0.215 0.00478 0.12 0.219 0.00787 0.37 0.3484 0.8911 1145291 Maybridge4_001586 O=C(Nc1ccc(cc1)c2cn3CCSc3n2)c4ccc5nonc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I03 compound treatment 0.211 7.81E-4 0.02 0.21 -0.00113 -0.05 -0.0239 -0.4189 1583736 Maybridge4_001587 Cc1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I04 compound treatment 0.201 -0.00922 -0.23 0.204 -0.00713 -0.34 -0.4033 -0.9837 1281751 Maybridge4_001588 CN(CC(=O)O)c1ncc(c2nnnn2c3ccccc3)c(n1)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I05 compound treatment 0.219 0.00878 0.22 0.226 0.0149 0.7 0.6539 0.8873 3178937 Maybridge4_001589 Cc1nc(ccc1C(=O)Oc2ccccc2N3CCCCC3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I06 compound treatment 0.209 -0.00122 -0.03 0.2 -0.0111 -0.53 -0.3939 -0.7472 1529830 Maybridge4_001590 Clc1cccc(NC(=O)Nc2ccc(cc2)N3CCCCC3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I07 compound treatment 0.221 0.0108 0.27 0.207 -0.00413 -0.2 0.0546 0.1627 1741796 Maybridge4_001591 Cc1cc(no1)C(=O)Nc2ccc(CN3CCS(=O)(=O)CC3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I08 compound treatment 0.268 0.0578 1.46 0.254 0.0429 2.03 2.4659 0.9871 1155868 Maybridge4_001592 CC(C)N(Cc1ccccc1)S(=O)(=O)c2ccc3ccccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I09 compound treatment 0.203 -0.00722 -0.18 0.202 -0.00913 -0.43 -0.4344 -0.9266 1382929 Maybridge4_001593 COc1ccc(cc1)C(=O)N2CCc3cc(OC)c(OC)cc3C2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I10 compound treatment 0.211 7.81E-4 0.02 0.208 -0.00313 -0.15 -0.0908 -0.6074 3178938 Maybridge4_001594 CC(C)(C)c1cc(NC(=O)Nc2ccccc2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I11 compound treatment 0.208 -0.00222 -0.06 0.203 -0.00813 -0.38 -0.3115 -0.8018 3063716 Maybridge4_001595 Cc1nc(ccc1C(=O)NCC(O)c2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I12 compound treatment 0.212 0.00178 0.05 0.207 -0.00413 -0.2 -0.1063 -0.5302 3178939 Maybridge4_001596 Cn1c(CSc2nnc(c3ccccc3)n2CC=C)nnc1SCc4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I13 compound treatment 0.213 0.00278 0.07 0.197 -0.0141 -0.67 -0.4227 -0.6292 3063717 Maybridge4_001597 CC(C)N1CCC(=O)N(C1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I14 compound treatment 0.203 -0.00722 -0.18 0.2 -0.0111 -0.53 -0.5012 -0.8997 1303953 Maybridge4_001598 O=c1[nH]cnc2n(c3ccccc3)c(=S)sc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I15 compound treatment 0.208 -0.00222 -0.06 0.205 -0.00613 -0.29 -0.2447 -0.8285 1733519 Maybridge4_001599 Cc1nc2ccccn2c1c3ccnc(SCC(=O)N(C4CCCCC4)c5ccccc5)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I16 compound treatment 0.222 0.0118 0.3 0.213 0.00187 0.09 0.273 0.8788 1465542 Maybridge4_001600 Cc1ccc(cc1)C(=O)CN(Cc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I17 compound treatment 0.205 -0.00522 -0.13 0.199 -0.0121 -0.57 -0.4989 -0.8476 3063736 Maybridge4_001601 OC(=O)CC(CC(=O)Oc1ccccc1N2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I18 compound treatment 0.214 0.00378 0.1 0.208 -0.00313 -0.15 -0.0371 -0.2107 3063737 Maybridge4_001602 CC(C)N(Cc1ccccc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I19 compound treatment 0.204 -0.00622 -0.16 0.206 -0.00513 -0.24 -0.2828 -0.9779 1622159 Maybridge4_001603 COc1ccc(Cc2nnc(SCC(=O)NC(C)C)n2c3ccc(F)cc3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I20 compound treatment 0.214 0.00378 0.1 0.211 -1.33E-4 -0.01 0.0631 0.6591 3063738 Maybridge4_001604 Cc1cc(C)c(c(C)c1)n2c(O)nnc2SCCS(=O)(=O)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I21 compound treatment 0.206 -0.00422 -0.11 0.207 -0.00413 -0.2 -0.2136 -0.9595 1522253 Maybridge4_001605 CCOC(=O)C1CCN(CC1)C(=O)c2sc(nc2C)c3ccc4OCCc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I22 compound treatment 0.208 -0.00222 -0.06 0.206 -0.00513 -0.24 -0.2113 -0.8482 3063739 Maybridge4_001606 O=S(=O)(Nc1ccccc1N2CCCCC2)c3cccc4nonc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I23 mock treatment 0.204 -0.00622 -0.16 0.201 -0.0101 -0.48 -0.4499 -0.8924 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 I24 mock treatment 0.204 -0.00622 -0.16 0.204 -0.00713 -0.34 -0.3496 -0.9397 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J01 compound treatment 0.203 -0.00722 -0.18 0.2 -0.0111 -0.53 -0.5012 -0.8997 1381618 Maybridge4_001607 CC(C)c1ccc(NC(=O)CSc2nnc(O)n2C(C)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J02 compound treatment 0.209 -0.00122 -0.03 0.205 -0.00613 -0.29 -0.2268 -0.7779 3063740 Maybridge4_001608 Cc1onc(c1CN2C(=O)c3ccccc3S2(=O)=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J03 compound treatment 0.225 0.0148 0.37 0.209 -0.00213 -0.1 0.1929 0.4985 1310898 Maybridge4_001609 Clc1cccc(NC(=O)Nc2ccccc2N3CCCCC3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J04 compound treatment 0.201 -0.00922 -0.23 0.201 -0.0101 -0.48 -0.5035 -0.9452 1473794 Maybridge4_001610 Fc1cn(Cc2c(Cl)cccc2Cl)c(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J05 compound treatment 0.238 0.0278 0.7 0.238 0.0269 1.27 1.3947 0.961 1148553 Maybridge4_001611 CCOC(=O)c1nn(c2ccccc2)c(=O)c3c(N)c(C#N)c(cc13)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J06 compound treatment 0.24 0.0298 0.75 0.244 0.0329 1.55 1.6311 0.9447 2101411 Maybridge4_001612 O=C(Oc1c(C#N)sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c12)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J07 compound treatment 0.196 -0.0142 -0.36 0.192 -0.0191 -0.9 -0.8938 -0.9183 1624521 Maybridge4_001613 CC(c1ccccc1)n2c(OC(=O)N(C)C)nnc2SCC(=O)c3ccc4OCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J08 compound treatment 0.213 0.00278 0.07 0.216 0.00487 0.23 0.2124 0.8829 3063741 Maybridge4_001614 CCOC(=O)c1cnn(c1NC(=O)Nc2cccc(Cl)c2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J09 compound treatment 0.222 0.0118 0.3 0.22 0.00887 0.42 0.507 0.986 3063742 Maybridge4_001615 Cc1cc(C)cc(OC(=O)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J10 compound treatment 0.202 -0.00822 -0.21 0.199 -0.0121 -0.57 -0.5525 -0.9057 1606613 Maybridge4_001616 COc1cc(OC)c2nc(C)c3CN(Cc3c2c1)C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J11 compound treatment 0.199 -0.0112 -0.28 0.202 -0.00913 -0.43 -0.5059 -0.9792 3178940 Maybridge4_001617 CN(C(=O)c1nn(nc1C)c2ccccc2)c3nnc(s3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J12 compound treatment 0.222 0.0118 0.3 0.221 0.00987 0.47 0.5404 0.9765 3063743 Maybridge4_001618 Cc1sc(nc1c2ccccc2)c3ccc(cc3)c4csnn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J13 compound treatment 0.201 -0.00922 -0.23 0.203 -0.00813 -0.38 -0.4367 -0.9712 3178941 Maybridge4_001619 S=c1[nH]nc(CCCCc2n[nH]c(=S)[nH]2)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J14 compound treatment 0.198 -0.0122 -0.31 0.194 -0.0171 -0.81 -0.7912 -0.9127 3063744 Maybridge4_001620 O=C(Nc1ccccc1N2CCOCC2)C3=NNC(=O)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J15 compound treatment 0.203 -0.00722 -0.18 0.2 -0.0111 -0.53 -0.5012 -0.8997 3178942 Maybridge4_001621 Cc1c(sc2ccc(Cl)cc12)C(=O)CSc3nnc(O)n3C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J16 compound treatment 0.198 -0.0122 -0.31 0.202 -0.00913 -0.43 -0.5237 -0.9865 1671368 Maybridge4_001622 O=C(CSc1nnc(o1)c2ccncc2)N3c4ccccc4Sc5ccccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J17 compound treatment 0.207 -0.00322 -0.08 0.191 -0.0201 -0.95 -0.7305 -0.7648 3178943 Maybridge4_001623 CC(C)(C)c1cc(N/C=C/C(=O)c2ccc(Cl)cc2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J18 compound treatment 0.236 0.0258 0.65 0.223 0.0119 0.56 0.8576 0.9972 3178944 Maybridge4_001624 O=C(C1=NOC2(C1c3ccccc3)C(=O)c4ccccc4C2=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J19 compound treatment 0.209 -0.00122 -0.03 0.212 8.67E-4 0.04 0.0072 0.1401 1576744 Maybridge4_001625 Cc1ccc(Oc2ncccc2NC(=O)CC(CC(=O)O)c3ccccc3)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J20 compound treatment 0.202 -0.00822 -0.21 0.201 -0.0101 -0.48 -0.4857 -0.9301 1506454 Maybridge4_001626 CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J21 compound treatment 0.185 -0.0252 -0.64 0.186 -0.0251 -1.19 -1.291 -0.9574 3178945 Maybridge4_001627 Cc1cc(C)c(c(C)c1)n2c(O)nnc2SCC(=O)c3ccc(C#N)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J22 compound treatment 0.202 -0.00822 -0.21 0.209 -0.00213 -0.1 -0.2182 -0.9449 3063745 Maybridge4_001628 OC(=O)CSCC(=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J23 mock treatment 0.199 -0.0112 -0.28 0.197 -0.0141 -0.67 -0.673 -0.9272 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 J24 mock treatment 0.211 7.81E-4 0.02 0.21 -0.00113 -0.05 -0.0239 -0.4189 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K01 compound treatment 0.224 0.0138 0.35 0.223 0.0119 0.56 0.643 0.9738 3178946 Maybridge4_001629 Cc1ccccc1c2oncc2c3nnnn3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K02 compound treatment 0.211 7.81E-4 0.02 0.207 -0.00413 -0.2 -0.1242 -0.6324 1125361 Maybridge4_001630 COC(=O)c1sccc1S(=O)(=O)Nc2ccc(cc2)c3cn4CCSc4n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K03 compound treatment 0.218 0.00778 0.2 0.21 -0.00113 -0.05 0.1012 0.4965 1429606 Maybridge4_001631 CC(C)(C)c1ccc(NC(=O)NC2CCCc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K04 compound treatment 0.201 -0.00922 -0.23 0.198 -0.0131 -0.62 -0.6038 -0.9105 1237562 Maybridge4_001632 CCOC(=O)C1CCCN(C1)C(=O)S(=O)(=O)c2ccc(s2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K05 compound treatment 0.198 -0.0122 -0.31 0.201 -0.0101 -0.48 -0.5572 -0.9775 3063746 Maybridge4_001633 Cc1ccc(cc1)S(=O)(=O)NC(=O)Oc2ccccc2N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K06 compound treatment 0.215 0.00478 0.12 0.219 0.00787 0.37 0.3484 0.8911 1225155 Maybridge4_001634 O=S(=O)(Nc1ccc(cc1)N2CCCCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K07 compound treatment 0.206 -0.00422 -0.11 0.197 -0.0141 -0.67 -0.5479 -0.8097 1255708 Maybridge4_001635 Nc1ccccc1C(=O)NCCN2CCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K08 compound treatment 0.204 -0.00622 -0.16 0.209 -0.00213 -0.1 -0.1825 -0.977 1132174 Maybridge4_001636 CC(C)N(Cc1ccccc1)S(=O)(=O)c2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K09 compound treatment 0.199 -0.0112 -0.28 0.211 -1.33E-4 -0.01 -0.205 -0.7226 1685251 Maybridge4_001637 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3nn(nc3C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K10 compound treatment 0.203 -0.00722 -0.18 0.205 -0.00613 -0.29 -0.3341 -0.9751 1481631 Maybridge4_001638 COc1ccc(cc1)C(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K11 compound treatment 0.201 -0.00922 -0.23 0.205 -0.00613 -0.29 -0.3698 -0.9941 1418693 Maybridge4_001639 OC(CNS(=O)(=O)c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K12 compound treatment 0.199 -0.0112 -0.28 0.197 -0.0141 -0.67 -0.673 -0.9272 3179042 Maybridge4_001640 Clc1ccc(cc1)C(=O)CSc2nnc(CSc3nnc(c4ccccc4)n3CC=C)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K13 compound treatment 0.198 -0.0122 -0.31 0.198 -0.0131 -0.62 -0.6575 -0.9481 1429598 Maybridge4_001641 C(N1CCN(CC1)c2ccccn2)c3c[nH]c(n3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K14 compound treatment 0.197 -0.0132 -0.33 0.205 -0.00613 -0.29 -0.4413 -0.9975 1175807 Maybridge4_001642 C1Cc2nc3ncnn3c(N4CCN(CC4)c5ccccc5)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K15 compound treatment 0.226 0.0158 0.4 0.219 0.00787 0.37 0.5451 0.9994 1227234 Maybridge4_001643 CCOC(=O)c1cc(=O)c2ccc(OCC(=O)Nc3ccccc3)cc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K16 compound treatment 0.202 -0.00822 -0.21 0.201 -0.0101 -0.48 -0.4857 -0.9301 3179043 Maybridge4_001644 Cc1onc(NC(=O)CSCC(=O)O)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K17 compound treatment 0.194 -0.0162 -0.41 0.199 -0.0121 -0.57 -0.6955 -0.9865 1228665 Maybridge4_001645 O=C(Oc1ccccc1N2CCOCC2)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K18 compound treatment 0.208 -0.00222 -0.06 0.204 -0.00713 -0.34 -0.2781 -0.8136 3179044 Maybridge4_001646 CN(C1CCCCC1)C(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K19 compound treatment 0.209 -0.00122 -0.03 0.206 -0.00513 -0.24 -0.1934 -0.7905 3179045 Maybridge4_001647 COc1ccc(Cc2nnc(SCC(=O)C(C)(C)C)n2c3ccc(F)cc3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K20 compound treatment 0.201 -0.00922 -0.23 0.205 -0.00613 -0.29 -0.3698 -0.9941 3063747 Maybridge4_001648 COc1cccc(NC(=O)NCCN2CCN=C2C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K21 compound treatment 0.197 -0.0132 -0.33 0.2 -0.0111 -0.53 -0.6085 -0.976 1463967 Maybridge4_001649 Cc1ccc(cc1)C(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K22 compound treatment 0.235 0.0248 0.63 0.212 8.67E-4 0.04 0.472 0.7517 1183986 Maybridge4_001650 O=C(Nc1cccs1)Nc2nnc(s2)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K23 mock treatment 0.202 -0.00822 -0.21 0.201 -0.0101 -0.48 -0.4857 -0.9301 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 K24 mock treatment 0.216 0.00578 0.15 0.213 0.00187 0.09 0.1658 0.9708 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L01 compound treatment 0.223 0.0128 0.32 0.22 0.00887 0.42 0.5249 0.9917 3179046 Maybridge4_001651 CC(C)c1ccc(NC(=O)CSc2nnc(O)n2C3CC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L02 compound treatment 0.208 -0.00222 -0.06 0.209 -0.00213 -0.1 -0.111 -0.9617 3063748 Maybridge4_001652 CC(C)(CC(=O)Nc1ccc(F)cc1)Sc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L03 compound treatment 0.206 -0.00422 -0.11 0.198 -0.0131 -0.62 -0.5144 -0.8166 1296513 Maybridge4_001653 Cc1ccccc1NC(=O)Nc2ccccc2N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L04 compound treatment 0.212 0.00178 0.05 0.205 -0.00613 -0.29 -0.1732 -0.5902 3179047 Maybridge4_001654 O=c1[nH]cc(N2CCN(Cc3ccccc3)CC2)c(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L05 compound treatment 0.216 0.00578 0.15 0.208 -0.00313 -0.15 -0.0014 -0.0066 1703134 Maybridge4_001655 CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3)cn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L06 compound treatment 0.212 0.00178 0.05 0.208 -0.00313 -0.15 -0.0729 -0.4708 3179048 Maybridge4_001656 Cc1nc2n(CC=C)c(=S)sc2c(=O)n1/N=C/c3ccc(Cl)cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L07 compound treatment 0.21 -2.19E-4 -0.01 0.206 -0.00513 -0.24 -0.1755 -0.723 3063749 Maybridge4_001657 CN(C)C(=O)Oc1nnc(SCC(=O)c2ccc3OCCOc3c2)n1C4Cc5ccccc5C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L08 compound treatment 0.241 0.0308 0.78 0.228 0.0169 0.8 1.1141 0.9999 1284108 Maybridge4_001658 C1CCc2c(C1)sc3ncnc(Oc4ccccc4)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L09 compound treatment 0.187 -0.0232 -0.59 0.193 -0.0181 -0.86 -1.0212 -0.9829 1451783 Maybridge4_001659 Cc1ccc2cc(OC(=O)c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)ccc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L10 compound treatment 0.21 -2.19E-4 -0.01 0.207 -0.00413 -0.2 -0.1421 -0.7268 3063750 Maybridge4_001660 C=CCNC(=S)Nc1sc2CCCCc2c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L11 compound treatment 0.207 -0.00322 -0.08 0.212 8.67E-4 0.04 -0.0286 -0.3136 1501773 Maybridge4_001661 CC(C)N(Cc1ccccc1)C(=O)Nc2c(C)onc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L12 compound treatment 0.221 0.0108 0.27 0.22 0.00887 0.42 0.4891 0.9783 3063751 Maybridge4_001662 Clc1ccc(cc1)C2CCC(CC2)C(=O)NCc3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L13 compound treatment 0.207 -0.00322 -0.08 0.205 -0.00613 -0.29 -0.2626 -0.8719 3179049 Maybridge4_001663 Cc1nc2n(CC=C)c(=S)sc2c(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L14 compound treatment 0.202 -0.00822 -0.21 0.201 -0.0101 -0.48 -0.4857 -0.9301 3063752 Maybridge4_001664 COC(=O)c1cccc(NC(=O)C2=NNC(=O)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L15 compound treatment 0.2 -0.0102 -0.26 0.208 -0.00313 -0.15 -0.2874 -0.9651 1342676 Maybridge4_001665 Cc1noc(C)c1c2nc(CSc3nnc(O)n3C4CC4)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L16 compound treatment 0.211 7.81E-4 0.02 0.208 -0.00313 -0.15 -0.0908 -0.6074 3179050 Maybridge4_001666 FC(F)(F)c1ccnc(SCn2c(=S)sc3ccccc23)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L17 compound treatment 0.21 -2.19E-4 -0.01 0.208 -0.00313 -0.15 -0.1086 -0.733 3063753 Maybridge4_001667 Cc1ccnc(SCn2c(=S)sc3ccccc23)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L18 compound treatment 0.209 -0.00122 -0.03 0.196 -0.0151 -0.72 -0.5277 -0.7369 3179051 Maybridge4_001668 CCOC(=O)C1=NN(C(=C2C(=O)c3ccccc3C2=O)S1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L19 compound treatment 0.206 -0.00422 -0.11 0.207 -0.00413 -0.2 -0.2136 -0.9595 3063754 Maybridge4_001669 Cc1ccc(Oc2ncccc2NC(=O)c3ccc4OCCCOc4c3)c5CCCc51 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L20 compound treatment 0.206 -0.00422 -0.11 0.2 -0.0111 -0.53 -0.4476 -0.8335 3179052 Maybridge4_001670 CCOC(=O)N1CCC(CC1)NS(=O)(=O)c2ccc(C)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L21 compound treatment 0.194 -0.0162 -0.41 0.205 -0.00613 -0.29 -0.495 -0.9856 3179053 Maybridge4_001671 Cc1cc(C)c(c(C)c1)n2c(O)nnc2SCC(=O)Nc3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L22 compound treatment 0.209 -0.00122 -0.03 0.232 0.0209 0.99 0.6757 0.6847 3063755 Maybridge4_001672 Fc1ccc(cc1)S(=O)(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L23 mock treatment 0.21 -2.19E-4 -0.01 0.211 -1.33E-4 -0.01 -0.0084 -0.9979 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 L24 mock treatment 0.214 0.00378 0.1 0.216 0.00487 0.23 0.2303 0.9243 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M01 compound treatment 0.227 0.0168 0.42 0.24 0.0289 1.36 1.2649 0.8852 1161393 Maybridge4_001673 Cc1c(cnc2cc3OCOc3cc12)c4nnnn4c5ccc(F)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M02 compound treatment 0.243 0.0328 0.83 0.247 0.0359 1.7 1.785 0.9458 3063756 Maybridge4_001674 Cc1cc(C)c2cc([nH]c2c1)C(=O)N3CCN(CC3)c4ncccc4C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M03 compound treatment 0.199 -0.0112 -0.28 0.209 -0.00213 -0.1 -0.2719 -0.9031 1702105 Maybridge4_001675 Fc1ccccc1NC(=O)NC2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M04 compound treatment 0.204 -0.00622 -0.16 0.212 8.67E-4 0.04 -0.0822 -0.506 1481828 Maybridge4_001676 OC(=O)c1ccc2nc3ccsc3c(=O)n2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M05 compound treatment 0.207 -0.00322 -0.08 0.213 0.00187 0.09 0.0049 0.0404 3063779 Maybridge4_001677 FC(F)(F)c1ccc(nc1)N2CCN(Cc3c[nH]nc3c4ccccc4)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M06 compound treatment 0.202 -0.00822 -0.21 0.201 -0.0101 -0.48 -0.4857 -0.9301 3063780 Maybridge4_001678 O=S(=O)(N1CCC2(CC1)OCCO2)c3ccc(s3)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M07 compound treatment 0.212 0.00178 0.05 0.22 0.00887 0.42 0.3282 0.7786 3063781 Maybridge4_001679 Cc1c(cnn1c2ccc(F)cc2)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M08 compound treatment 0.184 -0.0262 -0.66 0.196 -0.0151 -0.72 -0.9746 -0.9993 1213448 Maybridge4_001680 O=C(Nc1csc2ccccc12)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M09 compound treatment 0.222 0.0118 0.3 0.206 -0.00513 -0.24 0.039 0.1016 1543617 Maybridge4_001681 COc1cc2CCN(C(C)c2cc1OC)S(=O)(=O)c3ccc(s3)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M10 compound treatment 0.207 -0.00322 -0.08 0.199 -0.0121 -0.57 -0.4631 -0.7994 1698439 Maybridge4_001682 Fc1ccc(cc1)C(=O)COc2ncnc3cc(Cl)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M11 compound treatment 0.167 -0.0432 -1.09 0.168 -0.0431 -2.04 -2.2145 -0.9572 1129209 Maybridge4_001683 CC(C)(C)c1ccc(NC(=O)Nc2ccc3OCCOc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M12 compound treatment 0.21 -2.19E-4 -0.01 0.208 -0.00313 -0.15 -0.1086 -0.733 1441238 Maybridge4_001684 CC(=O)N(C(=O)C)n1c(C)nc2c(sc3nnc(c4ccccc4)c(c5ccccc5)c32)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M13 compound treatment 0.215 0.00478 0.12 0.212 8.67E-4 0.04 0.1144 0.8967 1158309 Maybridge4_001685 O=C(Nc1ccccc1)Oc2ccccc2N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M14 compound treatment 0.218 0.00778 0.2 0.215 0.00387 0.18 0.2684 0.9993 1618806 Maybridge4_001686 C(N(Cc1ccccc1)c2c3CCCc3nc4ncnn24)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M15 compound treatment 0.206 -0.00422 -0.11 0.212 8.67E-4 0.04 -0.0465 -0.4065 1328356 Maybridge4_001687 Clc1ccc(cc1)C(=O)Nc2ccc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M16 compound treatment 0.247 0.0368 0.93 0.252 0.0409 1.93 2.0236 0.9438 1356245 Maybridge4_001688 Cc1cc(C)c2cc([nH]c2c1)C(=O)N3CCC(Cc4ccccc4)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M17 compound treatment 0.224 0.0138 0.35 0.215 0.00387 0.18 0.3756 0.9547 3063782 Maybridge4_001689 Clc1ccc(Sc2ncccc2C(=O)Oc3ccccc3N4CCOCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M18 compound treatment 0.252 0.0418 1.06 0.253 0.0419 1.98 2.1464 0.9568 1407054 Maybridge4_001690 CN(C1CCCCC1)S(=O)(=O)c2ccc(s2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M19 compound treatment 0.213 0.00278 0.07 0.229 0.0179 0.84 0.647 0.7633 1657796 Maybridge4_001691 Cc1ccc(cc1)S(=O)(=O)Nc2ccccc2Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M20 compound treatment 0.207 -0.00322 -0.08 0.204 -0.00713 -0.34 -0.296 -0.8533 3179139 Maybridge4_001692 CC1=NCCN1CCNC(=O)Nc2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M21 compound treatment 0.203 -0.00722 -0.18 0.206 -0.00513 -0.24 -0.3006 -0.9901 1606643 Maybridge4_001693 O=C1N(CCCN2CCOCC2)C(Nc3ccccc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M22 compound treatment 0.197 -0.0132 -0.33 0.212 8.67E-4 0.04 -0.2073 -0.6158 1220768 Maybridge4_001694 OC(=O)COCC(=O)Nc1nnc(s1)C2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M23 mock treatment 0.201 -0.00922 -0.23 0.203 -0.00813 -0.38 -0.4367 -0.9712 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 M24 mock treatment 0.215 0.00478 0.12 0.22 0.00887 0.42 0.3819 0.8754 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N01 compound treatment 0.223 0.0128 0.32 0.222 0.0109 0.51 0.5917 0.975 1585891 Maybridge4_001695 CCc1cccc(C)c1NC(=O)N(Cc2ccccc2)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N02 compound treatment 0.205 -0.00522 -0.13 0.21 -0.00113 -0.05 -0.1312 -0.9212 3063783 Maybridge4_001696 CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c3ccc(s3)c4cc(on4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N03 compound treatment 0.229 0.0188 0.47 0.229 0.0179 0.84 0.933 0.9629 1262463 Maybridge4_001697 O=C(Nc1cccs1)Nc2ccccc2N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N04 compound treatment 0.208 -0.00222 -0.06 0.213 0.00187 0.09 0.0227 0.2174 3179140 Maybridge4_001698 Fc1cn(CC2CC(=NO2)c3ccccc3)c(=O)n(CC4CC(=NO4)c5ccccc5)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N05 compound treatment 0.196 -0.0142 -0.36 0.195 -0.0161 -0.76 -0.7935 -0.9411 1190724 Maybridge4_001699 CC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3cccs3)cn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N06 compound treatment 0.203 -0.00722 -0.18 0.203 -0.00813 -0.38 -0.4009 -0.942 3179141 Maybridge4_001700 COc1cc(/C=N/n2cnc3n(C)c(=S)sc3c2=O)ccc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N07 compound treatment 0.215 0.00478 0.12 0.212 8.67E-4 0.04 0.1144 0.8967 3063784 Maybridge4_001701 CN(C)C(=O)Oc1nnc(SCCS(=O)(=O)c2ccc(F)cc2)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N08 compound treatment 0.201 -0.00922 -0.23 0.174 -0.0371 -1.76 -1.4061 -0.794 3179142 Maybridge4_001702 CCOC(=O)c1c(SC)n(c2ccccc2)c(=S)n(c3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N09 compound treatment 0.212 0.00178 0.05 0.208 -0.00313 -0.15 -0.0729 -0.4708 1226040 Maybridge4_001703 CC(=O)N1CCN(CC1)c2ccc(OC(=O)c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N10 compound treatment 0.22 0.00978 0.25 0.217 0.00587 0.28 0.371 0.9984 3063785 Maybridge4_001704 CN(C)/C=N\c1cc(C)c(C#N)c2nc3ccccc3n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N11 compound treatment 0.2 -0.0102 -0.26 0.205 -0.00613 -0.29 -0.3877 -0.9983 1109792 Maybridge4_001705 OC(CN1CCOCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N12 compound treatment 0.254 0.0438 1.11 0.242 0.0309 1.46 1.8145 0.9907 3179143 Maybridge4_001706 O=C(Cn1cc(nc1SCc2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N13 compound treatment 0.233 0.0228 0.58 0.224 0.0129 0.61 0.8374 0.9996 1537386 Maybridge4_001707 C=CCn1c(Sc2ncnc3n(ncc23)c4ccccc4)nnc1c5ccncc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N14 compound treatment 0.205 -0.00522 -0.13 0.197 -0.0141 -0.67 -0.5657 -0.8307 3063786 Maybridge4_001708 Fc1cc(F)cc(NC(=O)C2=NNC(=O)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N15 compound treatment 0.216 0.00578 0.15 0.21 -0.00113 -0.05 0.0655 0.4206 1514475 Maybridge4_001709 CN(CCc1ccccn1)C(=O)c2c(C)onc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N16 compound treatment 0.206 -0.00422 -0.11 0.205 -0.00613 -0.29 -0.2804 -0.9078 1207655 Maybridge4_001710 CCOc1ncc(c2nnnn2c3ccc(C)cc3)c(n1)c4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N17 compound treatment 0.209 -0.00122 -0.03 0.203 -0.00813 -0.38 -0.2937 -0.7613 3179144 Maybridge4_001711 COc1ccc(cc1)C(=O)CSc2nnc(O)n2Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N18 compound treatment 0.224 0.0138 0.35 0.22 0.00887 0.42 0.5428 0.9958 3063787 Maybridge4_001712 CC1CN(CC(C)O1)c2ccc3nnc(c4ccc(cc4)C(F)(F)F)n3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N19 compound treatment 0.227 0.0168 0.42 0.228 0.0169 0.8 0.8638 0.9564 3179145 Maybridge4_001713 FC(F)(F)c1ccc(cc1)C(=O)n2ccc(n2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N20 compound treatment 0.205 -0.00522 -0.13 0.208 -0.00313 -0.15 -0.198 -0.9983 3179146 Maybridge4_001714 CCCc1c(cnn1c2ccccc2)C(=O)NC3CCN(CC3)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N21 compound treatment 0.189 -0.0212 -0.54 0.192 -0.0191 -0.9 -1.0189 -0.9689 3063788 Maybridge4_001715 Cc1cc(C)c(c(C)c1)n2c(O)nnc2SCc3nc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N22 compound treatment 0.211 7.81E-4 0.02 0.209 -0.00213 -0.1 -0.0573 -0.558 3179147 Maybridge4_001716 O=C(Nc1ccccc1)N2CCN(CC2)c3ncccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N23 mock treatment 0.202 -0.00822 -0.21 0.214 0.00287 0.14 -0.0511 -0.206 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 N24 mock treatment 0.174 -0.0362 -0.92 0.327 0.116 5.48 3.2256 0.5808 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O01 compound treatment 0.242 0.0318 0.8 0.225 0.0139 0.66 1.0317 0.9949 3063789 Maybridge4_001717 NC(=O)C1CCN(CC(O)(c2ccccc2)c3ccccc3)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O02 compound treatment 0.223 0.0128 0.32 0.213 0.00187 0.09 0.2909 0.8684 1354647 Maybridge4_001718 O=C1N(Cc2ccccc2)Cc3c1[nH]c4cc(nn4c3=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O03 compound treatment 0.25 0.0398 1.01 0.233 0.0219 1.03 1.4421 0.9999 1618786 Maybridge4_001719 O=C(NC1CCCc2ccccc12)Nc3ccc(OCc4ccccc4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O04 compound treatment 0.199 -0.0112 -0.28 0.206 -0.00513 -0.24 -0.3722 -0.997 1669773 Maybridge4_001720 NC(=O)c1ccc2nc3ccsc3c(=O)n2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O05 compound treatment 0.199 -0.0112 -0.28 0.208 -0.00313 -0.15 -0.3053 -0.9541 1411321 Maybridge4_001721 COc1ccc(cc1)c2n[nH]cc2CN3CCC(CC3)c4ccccc4OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O06 compound treatment 0.211 7.81E-4 0.02 0.153 -0.0581 -2.75 -1.9293 -0.702 1472712 Maybridge4_001722 Cc1cc(=O)oc2cc(NC(=O)CC(CC(=O)O)c3ccccc3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O07 compound treatment 0.209 -0.00122 -0.03 0.21 -0.00113 -0.05 -0.0597 -0.9655 1310764 Maybridge4_001723 Fc1ccc(cc1)N2CCN(CC2)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O08 compound treatment 0.231 0.0208 0.53 0.222 0.0109 0.51 0.7348 0.9999 1239250 Maybridge4_001724 O=C(Nc1csc2ccccc12)N3CCN(CC3)C(c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O09 compound treatment 0.212 0.00178 0.05 0.213 0.00187 0.09 0.0942 0.9513 1699746 Maybridge4_001725 COc1cc2CCN(C(C)c2cc1OC)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O10 compound treatment 0.206 -0.00422 -0.11 0.21 -0.00113 -0.05 -0.1133 -0.9493 1354931 Maybridge4_001726 Cc1cc(no1)c2nc(CCn3c(=O)oc4ccc(C)cc34)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O11 compound treatment 0.197 -0.0132 -0.33 0.22 0.00887 0.42 0.0601 0.1121 1136980 Maybridge4_001727 O=C(Nc1cccs1)Nc2ccc3OCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O12 compound treatment 0.271 0.0608 1.54 0.247 0.0359 1.7 2.2856 0.9988 3179148 Maybridge4_001728 Clc1ccc(CS/C(=N\c2ccccc2)/C(C#N)c3nc4ccccc4[nH]3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O13 compound treatment 0.218 0.00778 0.2 0.216 0.00487 0.23 0.3018 0.997 1462458 Maybridge4_001729 Clc1ccsc1C(=O)Oc2ccccc2N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O14 compound treatment 0.217 0.00678 0.17 0.215 0.00387 0.18 0.2505 0.9995 3179149 Maybridge4_001730 Cn1c(Sc2c3CCCc3nc4ncnn24)nnc1c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O15 compound treatment 0.207 -0.00322 -0.08 0.211 -1.33E-4 -0.01 -0.062 -0.7596 1250957 Maybridge4_001731 Cn1nccc1NC(=O)COCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O16 compound treatment 0.249 0.0388 0.98 0.247 0.0359 1.7 1.8922 0.9661 1424513 Maybridge4_001732 COc1cc2CCN(C(C)c2cc1OC)C(=O)c3cc4c(C)cc(C)cc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O17 compound treatment 0.212 0.00178 0.05 0.205 -0.00613 -0.29 -0.1732 -0.5902 3063791 Maybridge4_001733 Cc1c(CN2CCN(CC2)c3ccccn3)sc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O18 compound treatment 0.212 0.00178 0.05 0.208 -0.00313 -0.15 -0.0729 -0.4708 1224470 Maybridge4_001734 CN(CCc1ccccn1)C(=O)c2cccnc2Oc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O19 compound treatment 0.252 0.0418 1.06 0.307 0.0959 4.53 3.9515 0.8492 1228387 Maybridge4_001735 O=S(=O)(Nc1ccccc1Oc2ccccc2)c3ccc(s3)c4ccon4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O20 compound treatment 0.211 7.81E-4 0.02 0.21 -0.00113 -0.05 -0.0239 -0.4189 3179150 Maybridge4_001736 CC1=NCCN1CCNC(=O)Nc2cc(C)cc(C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O21 compound treatment 0.206 -0.00422 -0.11 0.2 -0.0111 -0.53 -0.4476 -0.8335 1638495 Maybridge4_001737 O=C1NCCN1CCN2C(Nc3ccccc3C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O22 compound treatment 0.206 -0.00422 -0.11 0.22 0.00887 0.42 0.221 0.5109 3063793 Maybridge4_001738 Cc1nn(nc1c2nnc(o2)c3cccc4ccccc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O23 mock treatment 0.189 -0.0212 -0.54 0.205 -0.00613 -0.29 -0.5844 -0.9583 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 O24 mock treatment 0.242 0.0318 0.8 0.224 0.0129 0.61 0.9983 0.9906 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P01 compound treatment 0.265 0.0548 1.39 0.274 0.0629 2.97 3.0808 0.9396 1685839 Maybridge4_001739 CN(C1CCCCC1)C(=O)NS(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P02 compound treatment 0.264 0.0538 1.36 0.235 0.0239 1.13 1.7593 0.9957 3063794 Maybridge4_001740 CC(C)c1ccc(NC(=O)C2=NNC(=O)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P03 compound treatment 0.265 0.0548 1.39 0.282 0.0709 3.35 3.3482 0.9236 1248453 Maybridge4_001741 Oc1cc2c(coc2c3ccccc13)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P04 compound treatment 0.226 0.0158 0.4 0.225 0.0139 0.66 0.7457 0.9717 1427084 Maybridge4_001742 S=C(Nc1ccccc1)N2CCCCC2c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P05 compound treatment 0.243 0.0328 0.83 0.234 0.0229 1.08 1.3504 0.9914 1556607 Maybridge4_001743 CC(C)(C)c1ccc(Oc2ccc(NC(=O)CC(C)(C)CC(=O)O)cn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P06 compound treatment 0.22 0.00978 0.25 0.221 0.00987 0.47 0.5047 0.956 1313218 Maybridge4_001744 N#Cc1c2CCCc2c(N3CCCCC3)n4c5ccccc5nc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P07 compound treatment 0.221 0.0108 0.27 0.219 0.00787 0.37 0.4557 0.9883 3063820 Maybridge4_001745 O=C(CSc1nnc(OC(=O)c2cccs2)n1C3CC3)c4ccc5OCCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P08 compound treatment 0.227 0.0168 0.42 0.227 0.0159 0.75 0.8304 0.9636 3063821 Maybridge4_001746 Cc1nn(cc1C2C=C(N=C3SCC(=O)N23)c4ccc(Cl)cc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P09 compound treatment 0.226 0.0158 0.4 0.227 0.0159 0.75 0.8125 0.9564 3063822 Maybridge4_001747 Cc1nc(cn1C)S(=O)(=O)N2CCN(CC2)C3c4ccccc4-c5ccccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P10 compound treatment 0.211 7.81E-4 0.02 0.212 8.67E-4 0.04 0.0429 0.944 3063823 Maybridge4_001748 O=C1N(Cc2ccc3nonc3c2)S(=O)(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P11 compound treatment 0.22 0.00978 0.25 0.224 0.0129 0.61 0.605 0.9214 1323976 Maybridge4_001749 Fc1ccc(cc1)C(=O)Nc2ccc3[nH]ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P12 compound treatment 0.218 0.00778 0.2 0.227 0.0159 0.75 0.6695 0.8634 3179235 Maybridge4_001750 Cc1ccccc1C(=O)Nc2n[nH]c(SCc3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P13 compound treatment 0.211 7.81E-4 0.02 0.211 -1.33E-4 -0.01 0.0095 0.4587 1141633 Maybridge4_001751 Cc1cc(NC(=O)Nc2ccccc2)n(n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P14 compound treatment 0.248 0.0378 0.96 0.234 0.0229 1.08 1.4398 0.9981 3179236 Maybridge4_001752 Cc1c(/C=N/N2C(=O)CNC2=S)c(=O)n3c4ccccc4[nH]c3c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P15 compound treatment 0.206 -0.00422 -0.11 0.22 0.00887 0.42 0.221 0.5109 3063825 Maybridge4_001753 O=C(NCCc1cccs1)N2CCN(CC2)C3c4ccccc4-c5ccccc35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P16 compound treatment 0.208 -0.00222 -0.06 0.235 0.0239 1.13 0.7581 0.6711 3179237 Maybridge4_001754 O=C(Nc1ccc2OCCOc2c1)C3Cc4ccccc4N3C(=O)OCc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P17 compound treatment 0.222 0.0118 0.3 0.222 0.0109 0.51 0.5739 0.9664 3179238 Maybridge4_001755 Cc1noc(C)c1CSc2nnc(O)n2Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P18 compound treatment 0.25 0.0398 1.01 0.274 0.0629 2.97 2.8127 0.8965 3063826 Maybridge4_001756 NNC(=O)C1N(N=C(C=C1C(=O)NN)C(=O)c2cccs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P19 compound treatment 0.223 0.0128 0.32 0.219 0.00787 0.37 0.4915 0.9976 3179239 Maybridge4_001757 Cc1cc(C(=O)n2ccc(n2)c3cccs3)c(C)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P20 compound treatment 0.218 0.00778 0.2 0.216 0.00487 0.23 0.3018 0.997 1543173 Maybridge4_001758 CCOC(=O)N1CCC(CC1)NC(=O)c2cc(C)on2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P21 compound treatment 0.228 0.0178 0.45 0.222 0.0109 0.51 0.6811 0.9978 3179240 Maybridge4_001759 COc1ccc(NC(=O)COCC(=O)O)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P22 compound treatment 0.224 0.0138 0.35 0.206 -0.00513 -0.24 0.0748 0.1761 3179241 Maybridge4_001760 Cc1onc(c1C(=O)NCC2COc3ccccc3O2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P23 mock treatment 0.229 0.0188 0.47 0.218 0.00687 0.32 0.5653 0.9828 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2053 P24 mock treatment 0.253 0.0428 1.08 0.248 0.0369 1.74 1.9972 0.9737 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A01 compound treatment 0.242 0.0397 1.0 0.227 0.0239 1.13 1.5102 0.9982 3063827 Maybridge4_001761 Cc1noc(C)c1S(=O)(=O)NCC2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A02 compound treatment 0.248 0.0457 1.16 0.221 0.0179 0.85 1.4169 0.9884 3179242 Maybridge4_001762 COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A03 compound treatment 0.219 0.0167 0.42 0.219 0.0159 0.75 0.8316 0.9627 3063828 Maybridge4_001763 COc1ccc(cc1)c2nnsc2N3C(=O)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A04 compound treatment 0.204 0.00172 0.04 0.196 -0.00706 -0.33 -0.2054 -0.6099 3179243 Maybridge4_001764 CCn1c(Cn2nnc3ccccc23)nnc1SCC(=O)c4ccc(Br)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A05 compound treatment 0.175 -0.0273 -0.69 0.158 -0.0451 -2.13 -1.994 -0.8905 3179244 Maybridge4_001765 C1Cc2cc(ccc2O1)C3Nc4ccccc4-c5cccn35 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A06 compound treatment 0.219 0.0167 0.42 0.2 -0.00306 -0.14 0.1965 0.4398 3063829 Maybridge4_001766 S=C(Nc1ccccc1)N2c3ccccc3Sc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A07 compound treatment 0.257 0.0547 1.38 0.24 0.0369 1.75 2.213 0.9934 3179245 Maybridge4_001767 O=S(=O)(NCc1ccco1)c2ccc(Oc3c(C#N)cccc3C#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A08 compound treatment 0.231 0.0287 0.73 0.199 -0.00406 -0.19 0.3776 0.5028 3063830 Maybridge4_001768 Nc1nc(Sc2nnc(c3ccncc3)n2c4ccccc4)ncc1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A09 compound treatment 0.211 0.00872 0.22 0.141 -0.0621 -2.93 -1.9187 -0.6521 3179246 Maybridge4_001769 Clc1ccc(COC(=O)c2ccc3ccccc3n2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A10 compound treatment 0.204 0.00172 0.04 0.19 -0.0131 -0.62 -0.4059 -0.6557 3063831 Maybridge4_001770 O=C(CSc1nnc(o1)c2ccncc2)NC(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A11 compound treatment 0.219 0.0167 0.42 0.209 0.00594 0.28 0.4974 0.9802 1526124 Maybridge4_001771 S=c1[nH]nc(c2ccncc2)n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A12 compound treatment 0.218 0.0157 0.4 0.233 0.0299 1.42 1.2817 0.8719 3179247 Maybridge4_001772 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A13 compound treatment 0.202 -2.81E-4 -0.01 0.211 0.00794 0.38 0.2603 0.6936 3063832 Maybridge4_001773 Cc1cc(C)c2c(n1)sc3c(=O)n(/N=C/c4ccccc4)cnc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A14 compound treatment 0.229 0.0267 0.68 0.206 0.00294 0.14 0.5759 0.835 3179248 Maybridge4_001774 Fc1ccc(Cn2nc3sc4ccccc4n3c(=O)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A15 compound treatment 0.225 0.0227 0.57 0.224 0.0209 0.99 1.106 0.9665 3063833 Maybridge4_001775 Clc1ccccc1Cn2nnc3c(=S)[nH]cnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A16 compound treatment 0.214 0.0117 0.3 0.183 -0.0201 -0.95 -0.4611 -0.4641 3179249 Maybridge4_001776 CCOC(=O)c1c(C)c(C)sc1NC(=S)Nc2cc(C)nn2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A17 compound treatment 0.202 -2.81E-4 -0.01 0.198 -0.00506 -0.24 -0.1743 -0.7278 3063834 Maybridge4_001777 CCOC(=O)c1nnn2c1nc(N(CC)CC)c3ccccc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A18 compound treatment 0.213 0.0107 0.27 0.211 0.00794 0.38 0.457 0.9872 3179250 Maybridge4_001778 Cc1cc(C)c2c(n1)sc3c(=O)n(NC(=O)Nc4ccccc4)c(C)nc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A19 compound treatment 0.227 0.0247 0.62 0.217 0.0139 0.66 0.9078 0.9997 3063835 Maybridge4_001779 CCOC(=O)c1nn(c2ccccc2)c3nc(=O)c(C#N)c(c4ccccc4)n13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A20 compound treatment 0.209 0.00672 0.17 0.231 0.0279 1.32 1.054 0.7915 3179251 Maybridge4_001780 O=C(Cn1c(=O)n(c2ccccc2)c(=O)c3cc(sc13)c4ccccc4)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A21 compound treatment 0.206 0.00372 0.09 0.197 -0.00606 -0.29 -0.1362 -0.4515 3179252 Maybridge4_001781 COc1ccc(cc1)n2ncc(NC(=O)NCc3ccccn3)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A22 compound treatment 0.228 0.0257 0.65 0.205 0.00194 0.09 0.5246 0.7988 3063836 Maybridge4_001782 COc1ccc(/C=C/2\N=C(N(/N=C/c3cccnc3)C2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A23 mock treatment 0.215 0.0127 0.32 0.189 -0.0141 -0.66 -0.2427 -0.3286 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 A24 mock treatment 0.245 0.0427 1.08 0.189 -0.0141 -0.66 0.2936 0.2315 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B01 compound treatment 0.127 -0.0753 -1.9 0.24 0.0369 1.75 -0.1111 -0.043 3179253 Maybridge4_001783 OC(=O)CSc1nnc([nH]1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B02 compound treatment 0.21 0.00772 0.2 0.216 0.0129 0.61 0.5705 0.8886 3063837 Maybridge4_001784 O=c1oc2=C(c3ccccc3)S(=O)(=O)C(=c2o1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B03 compound treatment 0.239 0.0367 0.93 0.227 0.0239 1.13 1.4566 0.9952 3179254 Maybridge4_001785 Cc1cc(C)c2c3NC(=O)CN(C(=O)c3sc2n1)c4ccccc4C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B04 compound treatment 0.227 0.0247 0.62 0.217 0.0139 0.66 0.9078 0.9997 1701942 Maybridge4_001786 COc1ccc(cc1)N2C(=O)Cc3ccc(OC)cc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B05 compound treatment 0.206 0.00372 0.09 0.194 -0.00906 -0.43 -0.2365 -0.5391 3179255 Maybridge4_001787 Clc1ccc(cc1)n2c(=N)c3cnc(nc3[nH]c2=O)N4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B06 compound treatment 0.229 0.0267 0.68 0.231 0.0279 1.32 1.4115 0.9515 1588538 Maybridge4_001788 Cc1oc2cc(O)ccc2c(=O)c1Oc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B07 compound treatment 0.295 0.0927 2.34 0.303 0.0999 4.72 4.9982 0.9477 3179256 Maybridge4_001789 COc1ccc(cc1)n/2c(cs\c2=N/Cc3cccnc3)c4cccc(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B08 compound treatment 0.208 0.00572 0.14 0.194 -0.00906 -0.43 -0.2007 -0.4439 3179257 Maybridge4_001790 O=C(c1ccccc1)c2cccc(NC=C3C(=O)NC(=O)NC3=O)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B09 compound treatment 0.231 0.0287 0.73 0.253 0.0499 2.36 2.1827 0.8837 1289329 Maybridge4_001791 O=C1C(=C(c2ccccc2)S(=O)(=O)c3ccccc13)Cc4ccc(cc4)c5nnn[nH]5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B10 compound treatment 0.203 7.19E-4 0.02 0.202 -0.00106 -0.05 -0.0227 -0.4244 1270319 Maybridge4_001792 O=C(c1ccccn1)c2ccc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B11 compound treatment 0.213 0.0107 0.27 0.199 -0.00406 -0.19 0.0558 0.1681 1356935 Maybridge4_001793 C1C2CC3CC1CC(C2)(C3)c4cn5ccccc5n4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B12 compound treatment 0.218 0.0157 0.4 0.209 0.00594 0.28 0.4795 0.9855 1489551 Maybridge4_001794 Cc1cc(c(Cl)cc1Cl)S(=O)(=O)N2CCC(CC2)NC(=O)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B13 compound treatment 0.196 -0.00628 -0.16 0.2 -0.00306 -0.14 -0.2147 -0.9989 3063861 Maybridge4_001795 CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@H](OC(=O)C)[C@H]1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B14 compound treatment 0.205 0.00272 0.07 0.195 -0.00806 -0.38 -0.2209 -0.5704 1649672 Maybridge4_001796 COc1cc(C(=O)CCC(=O)O)c(OC)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B15 compound treatment 0.217 0.0147 0.37 0.214 0.0109 0.52 0.6287 0.987 1471910 Maybridge4_001797 Cc1ccc(NC(=O)N2C(=O)C3(OCCO3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B16 compound treatment 0.201 -0.00128 -0.03 0.2 -0.00306 -0.14 -0.1253 -0.8444 1205899 Maybridge4_001798 CCOC(=O)C1=C(C)N(C)C(=O)N(C)C1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B17 compound treatment 0.213 0.0107 0.27 0.207 0.00394 0.19 0.3232 0.9832 3063863 Maybridge4_001799 CC(=O)Nc1ccc2oc(cc(=O)c2c1)c3ccc(C#N)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B18 compound treatment 0.235 0.0327 0.83 0.235 0.0319 1.51 1.6525 0.9599 3179258 Maybridge4_001800 Cc1c(sc2nc(C)cc(C)c12)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B19 compound treatment 0.203 7.19E-4 0.02 0.186 -0.0171 -0.81 -0.5575 -0.691 3063864 Maybridge4_001801 CC(O)/C=C\c1cc[n+](C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B20 compound treatment 0.214 0.0117 0.3 0.199 -0.00406 -0.19 0.0737 0.2087 3179259 Maybridge4_001802 O=C(NC(=S)NC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B21 compound treatment 0.212 0.00972 0.25 0.197 -0.00606 -0.29 -0.0289 -0.0766 1176828 Maybridge4_001803 COC(=O)C1C(C(C(=O)OC)S(=O)(=O)CS1(=O)=O)c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B22 compound treatment 0.143 -0.0593 -1.5 0.134 -0.0691 -3.26 -3.3684 -0.9376 1288189 Maybridge4_001804 COC(=O)C1=C(C)NC(=C(C1)C(=O)OC)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B23 mock treatment 0.198 -0.00428 -0.11 0.191 -0.0121 -0.57 -0.4798 -0.8266 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 B24 mock treatment 0.216 0.0137 0.35 0.238 0.0349 1.65 1.4131 0.8373 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C01 compound treatment 0.243 0.0407 1.03 0.235 0.0319 1.51 1.7955 0.9826 3179260 Maybridge4_001805 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(s3)S(=O)(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C02 compound treatment 0.189 -0.0133 -0.34 0.2 -0.00306 -0.14 -0.3398 -0.9293 3063865 Maybridge4_001806 Fc1ccc(cc1)C2C3CCc4ccccc4C3=NN2C(=O)c5ccco5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C03 compound treatment 0.197 -0.00528 -0.13 0.183 -0.0201 -0.95 -0.7651 -0.7988 3179353 Maybridge4_001807 COc1ccc(cc1OC)C(=O)NCc2ccc(C#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C04 compound treatment 0.173 -0.0293 -0.74 0.185 -0.0181 -0.85 -1.1273 -0.9975 3063866 Maybridge4_001808 O=C(Oc1c(c2ccccc2)c(=O)n3CCc4cccc1c43)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C05 compound treatment 0.207 0.00472 0.12 0.205 0.00194 0.09 0.1491 0.9915 3179354 Maybridge4_001809 FC(F)(F)c1ccc(cc1)c2nnc(SCc3ccncc3)n2Cc4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C06 compound treatment 0.197 -0.00528 -0.13 0.187 -0.0161 -0.76 -0.6313 -0.8189 3063867 Maybridge4_001810 CCOC(=O)c1nnn2c1nc(Sc3nc4ccccc4o3)c5ccccc52 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C07 compound treatment 0.195 -0.00728 -0.18 0.181 -0.0221 -1.04 -0.8677 -0.8193 3179355 Maybridge4_001811 COc1cccc(Cc2nnc(o2)c3c(C)onc3c4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C08 compound treatment 0.229 0.0267 0.68 0.207 0.00394 0.19 0.6093 0.8695 3179356 Maybridge4_001812 C=CCn1c(=S)sc2c(Sc3nnc(o3)c4ccco4)ncnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C09 compound treatment 0.199 -0.00328 -0.08 0.182 -0.0211 -1.0 -0.7627 -0.7634 3063868 Maybridge4_001813 Clc1ccc(Cn2c(=O)n(Cc3ccc(Cl)cc3)c4ccccc4c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C10 compound treatment 0.238 0.0357 0.9 0.207 0.00394 0.19 0.7702 0.8353 3179357 Maybridge4_001814 Nc1nc(SCC(=O)NC(=O)Nc2ccccc2)ncc1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C11 compound treatment 0.171 -0.0313 -0.79 0.157 -0.0461 -2.18 -2.099 -0.906 2099392 Maybridge4_001815 Cc1nc2ccc(F)cc2c3N(CCc31)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C12 compound treatment 0.23 0.0277 0.7 0.217 0.0139 0.66 0.9614 0.9995 3179358 Maybridge4_001816 C=CCSc1ncc2c(=S)[nH]c(=S)[nH]c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C13 compound treatment 0.19 -0.0123 -0.31 0.169 -0.0341 -1.61 -1.3582 -0.8282 3179359 Maybridge4_001817 Cc1cc(C)c2c(n1)sc3c(SCC(=O)c4ccc(Br)cc4)ncnc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C14 compound treatment 0.194 -0.00828 -0.21 0.17 -0.0331 -1.56 -1.2532 -0.7947 3063869 Maybridge4_001818 C=CCn1nc2sc3ccccc3n2c(=O)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C15 compound treatment 0.198 -0.00428 -0.11 0.178 -0.0251 -1.18 -0.9143 -0.7685 3179360 Maybridge4_001819 COc1ccc(Nc2ncnc3n(Cc4ccccc4Cl)nnc23)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C16 compound treatment 0.195 -0.00728 -0.18 0.175 -0.0281 -1.33 -1.0682 -0.7976 3063871 Maybridge4_001820 CCOC(=O)c1c(C)c(C)sc1NC(=S)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C17 compound treatment 0.197 -0.00528 -0.13 0.171 -0.0321 -1.52 -1.1662 -0.7664 3179361 Maybridge4_001821 CCOC(=O)c1nnn2c1nc(N3CCN(CC3)c4ccccc4)c5ccccc52 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C18 compound treatment 0.231 0.0287 0.73 0.214 0.0109 0.52 0.879 0.9862 3063872 Maybridge4_001822 Cc1cc(C)c2c(=O)n(sc2n1)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C19 compound treatment 0.244 0.0417 1.05 0.22 0.0169 0.8 1.312 0.9908 3179362 Maybridge4_001823 COc1ccc(cc1)C2C(=C(N)N3CCc4cc(OC)c(OC)cc4C3=C2C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C20 compound treatment 0.201 -0.00128 -0.03 0.191 -0.0121 -0.57 -0.4261 -0.7461 3063873 Maybridge4_001824 CNC(=O)NC(=O)Cn1cnc2sc(cc2c1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C21 compound treatment 0.173 -0.0293 -0.74 0.155 -0.0481 -2.27 -2.1301 -0.8914 3179363 Maybridge4_001825 COc1cc2CCN3C(N(N=C3C(=O)c4cccs4)c5ccccc5)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C22 compound treatment 0.2 -0.00228 -0.06 0.192 -0.0111 -0.52 -0.4106 -0.7804 3063874 Maybridge4_001826 Fc1ccc(/C=N/N2C(=O)/C(=C/c3ccco3)/N=C2c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C23 mock treatment 0.188 -0.0143 -0.36 0.179 -0.0241 -1.14 -1.0597 -0.8879 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 C24 mock treatment 0.203 7.19E-4 0.02 0.2 -0.00306 -0.14 -0.0895 -0.6135 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D01 compound treatment 0.22 0.0177 0.45 0.223 0.0199 0.94 0.9832 0.9422 3179364 Maybridge4_001827 CCOC(=O)CSc1nc(Nc2ccc(OC)cc2)c3cnc(nc3n1)N(CC)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D02 compound treatment 0.2 -0.00228 -0.06 0.179 -0.0241 -1.14 -0.8451 -0.742 1016783 Maybridge4_001828 CSc1ncnc2[nH]cnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D03 compound treatment 0.203 7.19E-4 0.02 0.191 -0.0121 -0.57 -0.3904 -0.6842 3179365 Maybridge4_001829 CCOC(=O)CSc1nc(Nc2ccccc2)c3cnc(nc3n1)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D04 compound treatment 0.206 0.00372 0.09 0.183 -0.0201 -0.95 -0.6042 -0.6339 3063875 Maybridge4_001830 CCn1c(C)[n+](CC)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D05 compound treatment 0.218 0.0157 0.4 0.214 0.0109 0.52 0.6466 0.9916 3179366 Maybridge4_001831 Nc1c(C#N)c(cc2c3ccccc3oc(=O)c12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D06 compound treatment 0.186 -0.0163 -0.41 0.183 -0.0201 -0.95 -0.9617 -0.9302 1156367 Maybridge4_001832 CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D07 compound treatment 0.196 -0.00628 -0.16 0.203 -6.25E-5 0.0 -0.1144 -0.7201 3179367 Maybridge4_001833 CC(/C=N/N1C(=O)c2ccccc2C1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D08 compound treatment 0.21 0.00772 0.2 0.183 -0.0201 -0.95 -0.5326 -0.5501 3063876 Maybridge4_001834 COC(=O)c1sc(=S)sc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D09 compound treatment 0.183 -0.0193 -0.49 0.181 -0.0221 -1.04 -1.0822 -0.94 1027030 Maybridge4_001835 Clc1ccc2OC(CC(=O)c2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D10 compound treatment 0.198 -0.00428 -0.11 0.178 -0.0251 -1.18 -0.9143 -0.7685 1567173 Maybridge4_001836 C=CCN1C(=O)NC2(CCCCC2)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D11 compound treatment 0.206 0.00372 0.09 0.196 -0.00706 -0.33 -0.1696 -0.489 1014811 Maybridge4_001837 O=C(N(C(=O)c1ccccc1)C(=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D12 compound treatment 0.202 -2.81E-4 -0.01 0.187 -0.0161 -0.76 -0.542 -0.7137 1422860 Maybridge4_001838 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D13 compound treatment 0.187 -0.0153 -0.39 0.193 -0.0101 -0.48 -0.6096 -0.9947 3063327 Maybridge4_001839 CCOc1ccc2nc(S/C=C/C(=O)c3ccc(Cl)cc3)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D14 compound treatment 0.208 0.00572 0.14 0.19 -0.0131 -0.62 -0.3344 -0.5273 1403045 Maybridge4_001840 COc1cc(c(OC)cc1C)c2cc(OC)c(C)cc2OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D15 compound treatment 0.205 0.00272 0.07 0.186 -0.0171 -0.81 -0.5217 -0.6445 1267535 Maybridge4_001841 OC(=O)C(Sc1ccccc1C(=O)O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D16 compound treatment 0.21 0.00772 0.2 0.19 -0.0131 -0.62 -0.2987 -0.4612 3063328 Maybridge4_001842 CC(C)(C)[C@H]1COC(=N1)CC2=N[C@H](CO2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D17 compound treatment 0.217 0.0147 0.37 0.19 -0.0131 -0.62 -0.1735 -0.2407 1035033 Maybridge4_001843 O=C(C1=NNCC1c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D18 compound treatment 0.194 -0.00828 -0.21 0.171 -0.0321 -1.52 -1.2198 -0.7972 1414609 Maybridge4_001844 CC(=O)Oc1ccc2c(=O)c(c3nc4ccccc4n3C)c(C)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D19 compound treatment 0.201 -0.00128 -0.03 0.185 -0.0181 -0.85 -0.6267 -0.7334 3063329 Maybridge4_001845 CC1=CC(=O)OC(C1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D20 compound treatment 0.191 -0.0113 -0.29 0.182 -0.0211 -1.0 -0.9057 -0.8745 1054135 Maybridge4_001846 CCc1c(O)nc2ccccn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D21 compound treatment 0.209 0.00672 0.17 0.176 -0.0271 -1.28 -0.7845 -0.6079 1416442 Maybridge4_001847 CCN(CC)CCC1S(=O)(=O)CC(CS1(=O)=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D22 compound treatment 0.192 -0.0103 -0.26 0.193 -0.0101 -0.48 -0.5202 -0.9596 3179368 Maybridge4_001848 C(/N=C/c1cn(nc1c2ccccc2)c3ccccc3)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D23 mock treatment 0.202 -2.81E-4 -0.01 0.206 0.00294 0.14 0.0932 0.67 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 D24 mock treatment 0.195 -0.00728 -0.18 0.207 0.00394 0.19 0.0014 0.0055 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E01 compound treatment 0.222 0.0197 0.5 0.238 0.0349 1.65 1.5204 0.8813 3063330 Maybridge4_001849 O=C(Nc1cccs1)N2CCN(CC2)C(=O)C3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E02 compound treatment 0.221 0.0187 0.47 0.222 0.0189 0.9 0.9677 0.9556 3179369 Maybridge4_001850 Clc1ccc(NC(=O)N2N=C3C(CCc4ccccc34)C2c5cccs5)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E03 compound treatment 0.204 0.00172 0.04 0.189 -0.0141 -0.66 -0.4393 -0.6595 3063331 Maybridge4_001851 CC(C)(C)c1cc(C(=O)NCc2ccc(C#N)cc2)n(Cc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E04 compound treatment 0.207 0.00472 0.12 0.208 0.00494 0.23 0.2494 0.9514 3179370 Maybridge4_001852 C1Cc2ccccc2N1c3nnc(c4ccccc4)c(n3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E05 compound treatment 0.209 0.00672 0.17 0.198 -0.00506 -0.24 -0.0491 -0.1673 3179371 Maybridge4_001853 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)N3CCCN(CC3)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E06 compound treatment 0.198 -0.00428 -0.11 0.198 -0.00506 -0.24 -0.2458 -0.9357 3063332 Maybridge4_001854 CCOC(=O)c1nnn2c1nc(Sc3nnc(c4ccncc4)n3C)c5ccccc52 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E07 compound treatment 0.197 -0.00528 -0.13 0.21 0.00694 0.33 0.1375 0.3883 3179372 Maybridge4_001855 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCN(CC2)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E08 compound treatment 0.204 0.00172 0.04 0.209 0.00594 0.28 0.2292 0.807 1566406 Maybridge4_001856 CNc1nc(=S)[nH]c2sc3CCCCc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E09 compound treatment 0.195 -0.00728 -0.18 0.188 -0.0151 -0.71 -0.6337 -0.8616 3179373 Maybridge4_001857 OC[C@@H]1O[C@@H](C[C@H]1O)n2cnc3c(=O)[nH]cnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E10 compound treatment 0.161 -0.0413 -1.04 0.203 -6.25E-5 0.0 -0.7401 -0.7091 3063334 Maybridge4_001858 COc1ccc(Nc2ncc(C#N)c(N)n2)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E11 compound treatment 0.222 0.0197 0.5 0.208 0.00494 0.23 0.5176 0.9402 3179374 Maybridge4_001859 CCNc1nc(=S)[nH]c2n(ncc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E12 compound treatment 0.251 0.0487 1.23 0.269 0.0659 3.12 3.0751 0.9175 3063335 Maybridge4_001860 CCN(CC)c1ncc2c(=S)[nH]c(=S)[nH]c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E13 compound treatment 0.188 -0.0143 -0.36 0.191 -0.0121 -0.57 -0.6585 -0.9757 3179375 Maybridge4_001861 Cc1cc(C)c2c(n1)sc3c(Sc4nnc(o4)c5ccncc5)ncnc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E14 compound treatment 0.2 -0.00228 -0.06 0.18 -0.0231 -1.09 -0.8117 -0.7435 3179376 Maybridge4_001862 CCOC(=O)N1CCc2c(C1)sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E15 compound treatment 0.221 0.0187 0.47 0.219 0.0159 0.75 0.8674 0.9749 3063336 Maybridge4_001863 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=S)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E16 compound treatment 0.204 0.00172 0.04 0.187 -0.0161 -0.76 -0.5062 -0.6656 1616264 Maybridge4_001864 CC1=NN(C(=O)C1)c2ncnc3sc4CCCCc4c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E17 compound treatment 0.217 0.0147 0.37 0.197 -0.00606 -0.29 0.0605 0.1288 3179377 Maybridge4_001865 CCOC(=O)c1nnn2c1nc(N(Cc3ccccc3)Cc4ccccc4)c5ccccc52 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E18 compound treatment 0.199 -0.00328 -0.08 0.179 -0.0241 -1.14 -0.863 -0.7567 3063337 Maybridge4_001866 NNC(=O)/C(=C\c1ccccc1)/NC(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E19 compound treatment 0.209 0.00672 0.17 0.182 -0.0211 -1.0 -0.5839 -0.5781 3179378 Maybridge4_001867 Cc1ccc(Cc2nn3c(nn(c4ccc(Cl)cc4)c3nc2=O)C(=O)c5cccs5)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E20 compound treatment 0.22 0.0177 0.45 0.202 -0.00106 -0.05 0.2813 0.6239 3063338 Maybridge4_001868 Fc1ccc(Cn2nc3CSc4ccccc4-n3c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E21 compound treatment 0.196 -0.00628 -0.16 0.171 -0.0321 -1.52 -1.1841 -0.7769 3063339 Maybridge4_001869 Cc1ccc2nc(C)c3CCN(c3c2c1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E22 compound treatment 0.264 0.0617 1.56 0.252 0.0489 2.31 2.7392 0.9816 3179379 Maybridge4_001870 Fc1ccc(/C=C\2/N=C(N(CC(=O)c3ccco3)C2=O)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E23 mock treatment 0.2 -0.00228 -0.06 0.189 -0.0141 -0.66 -0.5109 -0.7656 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 E24 mock treatment 0.197 -0.00528 -0.13 0.226 0.0229 1.08 0.6723 0.6154 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F01 compound treatment 0.216 0.0137 0.35 0.208 0.00494 0.23 0.4103 0.9814 3179475 Maybridge4_001871 Cc1cc(nc2oc3C(=O)N(CC(=O)Nc3c12)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F02 compound treatment 0.205 0.00272 0.07 0.197 -0.00606 -0.29 -0.154 -0.5227 1429948 Maybridge4_001872 CC1(C)C(NC(=O)C2CCCCC2)[C@]3(C)CCC1C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F03 compound treatment 0.192 -0.0103 -0.26 0.173 -0.0301 -1.42 -1.1887 -0.8228 3179476 Maybridge4_001873 CCN(CC)c1ncc2c(NCc3ccccc3)nc(SCc4ccccc4)nc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F04 compound treatment 0.206 0.00372 0.09 0.176 -0.0271 -1.28 -0.8381 -0.6534 1050962 Maybridge4_001874 NC(=O)CCCCC1CCSS1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F05 compound treatment 0.201 -0.00128 -0.03 0.196 -0.00706 -0.33 -0.259 -0.7721 3179477 Maybridge4_001875 O=C(CN1CCc2ccccc12)Nc3scc4c3c(=O)oc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F06 compound treatment 0.199 -0.00328 -0.08 0.19 -0.0131 -0.62 -0.4953 -0.795 3063341 Maybridge4_001876 CC1(C)C2CCC1(C)c3noc(c23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F07 compound treatment 0.193 -0.00928 -0.23 0.197 -0.00606 -0.29 -0.3686 -0.9951 1040822 Maybridge4_001877 Cc1ccc(NC(=O)N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F08 compound treatment 0.192 -0.0103 -0.26 0.201 -0.00206 -0.1 -0.2527 -0.9104 1502018 Maybridge4_001878 COc1ccc2oc(cc(=O)c2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F09 compound treatment 0.265 0.0627 1.59 0.275 0.0719 3.4 3.5259 0.9397 3063363 Maybridge4_001879 O=C1/C(=C/c2ccc(cc2)c3nnn[nH]3)/C(Oc4ccccc14)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F10 compound treatment 0.197 -0.00528 -0.13 0.195 -0.00806 -0.38 -0.3639 -0.9011 3063364 Maybridge4_001880 CC1(C)NC(=O)N(CC=C)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F11 compound treatment 0.225 0.0227 0.57 0.201 -0.00206 -0.1 0.3372 0.5788 3063365 Maybridge4_001881 Clc1ccccc1CNC(=S)NC2(CC3CC4CC(C3)C2)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F12 compound treatment 0.245 0.0427 1.08 0.204 9.37E-4 0.04 0.795 0.7355 3063366 Maybridge4_001882 Fc1ccc(cc1)N(Cc2ccc(Br)cc2)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F13 compound treatment 0.195 -0.00728 -0.18 0.2 -0.00306 -0.14 -0.2325 -0.9929 1687915 Maybridge4_001883 CC1(C)CC(=O)C=C(C1)Sc2nc3ccccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F14 compound treatment 0.209 0.00672 0.17 0.189 -0.0141 -0.66 -0.35 -0.51 3063367 Maybridge4_001884 C[n+]1ccc(CCc2cc[n+](C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F15 compound treatment 0.202 -2.81E-4 -0.01 0.194 -0.00906 -0.43 -0.308 -0.7187 1612566 Maybridge4_001885 CCC(=O)N1N(C(=O)CC)c2cc(Cl)ccc2-n3c1nn(C(=O)CC)c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F16 compound treatment 0.202 -2.81E-4 -0.01 0.176 -0.0271 -1.28 -0.9097 -0.711 1406161 Maybridge4_001886 CC(=O)Oc1c(I)c(=O)n(C)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F17 compound treatment 0.205 0.00272 0.07 0.18 -0.0231 -1.09 -0.7223 -0.6612 3179478 Maybridge4_001887 CCSC(=O)NC1CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F18 compound treatment 0.223 0.0207 0.52 0.207 0.00394 0.19 0.502 0.9031 3179479 Maybridge4_001888 C1C(=CC(=NN=C1c2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F19 compound treatment 0.23 0.0277 0.7 0.22 0.0169 0.8 1.0617 0.9978 1002179 Maybridge4_001889 Clc1ccc(cc1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F20 compound treatment 0.204 0.00172 0.04 0.192 -0.0111 -0.52 -0.3391 -0.6461 3063368 Maybridge4_001890 CCC(C)Sc1nnc(S)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F21 compound treatment 0.21 0.00772 0.2 0.181 -0.0221 -1.04 -0.5995 -0.565 3179480 Maybridge4_001891 COC(=O)/C(=C/c1ccccc1)/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F22 compound treatment 0.206 0.00372 0.09 0.183 -0.0201 -0.95 -0.6042 -0.6339 1172572 Maybridge4_001892 O=c1[nH]cc(NCc2ccccc2)c(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F23 mock treatment 0.197 -0.00528 -0.13 0.199 -0.00406 -0.19 -0.2302 -0.9842 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 F24 mock treatment 0.213 0.0107 0.27 0.218 0.0149 0.71 0.6909 0.9135 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G01 compound treatment 0.208 0.00572 0.14 0.216 0.0129 0.61 0.5347 0.8508 3179481 Maybridge4_001893 CCOC(=O)N1CCC(CC1)NC(=O)CCCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G02 compound treatment 0.212 0.00972 0.25 0.206 0.00294 0.14 0.2719 0.9635 3179482 Maybridge4_001894 O=C1CSC2=NC3=C(CCc4ccccc34)C(N12)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G03 compound treatment 0.201 -0.00128 -0.03 0.18 -0.0231 -1.09 -0.7938 -0.7278 3063369 Maybridge4_001895 CCOC(=O)c1ncn(Cc2ccccc2)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G04 compound treatment 0.202 -2.81E-4 -0.01 0.203 -6.25E-5 0.0 -0.0071 -0.9243 3063370 Maybridge4_001896 S=c1[nH]nc(Cn2nnc3ccccc23)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G05 compound treatment 0.265 0.0627 1.59 0.249 0.0459 2.17 2.6568 0.9881 3179483 Maybridge4_001897 COc1cccc(Cc2nnc(o2)c3ccc(s3)c4cccs4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G06 compound treatment 0.213 0.0107 0.27 0.199 -0.00406 -0.19 0.0558 0.1681 3063371 Maybridge4_001898 Cn1nc2c3ccccc3n(Cc4ccccc4)c2nc1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G07 compound treatment 0.214 0.0117 0.3 0.202 -0.00106 -0.05 0.174 0.579 3179484 Maybridge4_001899 CCOC(=O)c1cnn(C(=O)Cc2cccc(OC)c2)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G08 compound treatment 0.198 -0.00428 -0.11 0.195 -0.00806 -0.38 -0.346 -0.8734 1696254 Maybridge4_001900 COc1cc(OC)c2nc(C)c3CCSc3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G09 compound treatment 0.204 0.00172 0.04 0.186 -0.0171 -0.81 -0.5396 -0.668 3179485 Maybridge4_001901 CC(=O)Nc1ccccc1OCC2CC(=NO2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G10 compound treatment 0.187 -0.0153 -0.39 0.168 -0.0351 -1.66 -1.4452 -0.8492 3179486 Maybridge4_001902 C1Sc2nnc(c3ccccc3)n2N=C1c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G11 compound treatment 0.22 0.0177 0.45 0.219 0.0159 0.75 0.8495 0.9692 3063373 Maybridge4_001903 S=c1nc(Nc2ccccc2)c3cnn(c4ccccc4)c3[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G12 compound treatment 0.207 0.00472 0.12 0.185 -0.0181 -0.85 -0.5194 -0.6025 3179487 Maybridge4_001904 CN1CCN(CC1)c2ncc3c(=S)[nH]c(=S)[nH]c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G13 compound treatment 0.191 -0.0113 -0.29 0.194 -0.00906 -0.43 -0.5046 -0.9805 3063374 Maybridge4_001905 CCn1c(Sc2ncnc3c2sc4nc(C)cc(C)c43)nnc1c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G14 compound treatment 0.195 -0.00728 -0.18 0.206 0.00294 0.14 -0.032 -0.1387 3179488 Maybridge4_001906 CCOC(=O)N1CCc2c(C(=O)OCC)c(NC(=S)N3CCc4ccccc34)sc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G15 compound treatment 0.24 0.0377 0.95 0.218 0.0149 0.71 1.1736 0.9891 3179489 Maybridge4_001907 CCNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G16 compound treatment 0.197 -0.00528 -0.13 0.19 -0.0131 -0.62 -0.5311 -0.8406 1303898 Maybridge4_001908 CC1=NN(C(=O)C1)c2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G17 compound treatment 0.204 0.00172 0.04 0.19 -0.0131 -0.62 -0.4059 -0.6557 3063375 Maybridge4_001909 CCOC(=O)C1=NN(C2N1CCc3cc(OC)c(OC)cc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G18 compound treatment 0.221 0.0187 0.47 0.205 0.00194 0.09 0.3994 0.8286 3179490 Maybridge4_001910 COc1cc(/C=C\2/N=C(N(C)C2=O)c3ccccc3)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G19 compound treatment 0.198 -0.00428 -0.11 0.189 -0.0141 -0.66 -0.5466 -0.8116 3063377 Maybridge4_001911 Cc1c(C)c(=O)n(Cc2ccc(Br)cc2)c(=O)n1Cc3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G20 compound treatment 0.241 0.0387 0.98 0.218 0.0149 0.71 1.1915 0.9871 3179491 Maybridge4_001912 O=C(Cn1nc2CSc3ccccc3-n2c1=O)NC(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G21 compound treatment 0.204 0.00172 0.04 0.186 -0.0171 -0.81 -0.5396 -0.668 3179492 Maybridge4_001913 CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G22 compound treatment 0.222 0.0197 0.5 0.207 0.00394 0.19 0.4841 0.9098 1150256 Maybridge4_001914 N(c1ccccc1)c2ncnc3sc(cc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G23 mock treatment 0.198 -0.00428 -0.11 0.185 -0.0181 -0.85 -0.6803 -0.7904 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 G24 mock treatment 0.209 0.00672 0.17 0.209 0.00594 0.28 0.3186 0.9711 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H01 compound treatment 0.225 0.0227 0.57 0.216 0.0129 0.61 0.8386 0.9995 3179493 Maybridge4_001915 COc1cc(cc(OC)c1OC)c2nnc(SCC(=O)c3ccco3)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H02 compound treatment 0.205 0.00272 0.07 0.185 -0.0181 -0.85 -0.5552 -0.6481 1202312 Maybridge4_001916 Clc1ccc(OC2CN(C2)C(=O)N3CC(C3)Oc4ccc(Cl)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H03 compound treatment 0.225 0.0227 0.57 0.204 9.37E-4 0.04 0.4375 0.7594 3179494 Maybridge4_001917 O=C(CN1CCc2ccccc12)Nc3nnc(s3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H04 compound treatment 0.211 0.00872 0.22 0.201 -0.00206 -0.1 0.0869 0.3606 1178262 Maybridge4_001918 COc1ccc(cc1)c2nc3cc4Nc5ccccc5Oc4cc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H05 compound treatment 0.23 0.0277 0.7 0.219 0.0159 0.75 1.0283 0.9993 3063402 Maybridge4_001919 O=C(Nc1scc2c1c(=O)oc3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H06 compound treatment 0.196 -0.00628 -0.16 0.181 -0.0221 -1.04 -0.8498 -0.8055 3179495 Maybridge4_001920 FC(F)(F)C(NC(=O)c1cccnc1)(N2CCCC2=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H07 compound treatment 0.203 7.19E-4 0.02 0.19 -0.0131 -0.62 -0.4238 -0.686 1117011 Maybridge4_001921 COc1cccc(NC(=O)N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H08 compound treatment 0.194 -0.00828 -0.21 0.178 -0.0251 -1.18 -0.9858 -0.8194 3063403 Maybridge4_001922 NC(=O)c1cc(Cl)c(Cl)cc1C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H09 compound treatment 0.195 -0.00728 -0.18 0.19 -0.0131 -0.62 -0.5668 -0.8797 3179496 Maybridge4_001923 O[C@H]1[C@@H](Oc2ccccc2C1=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H10 compound treatment 0.197 -0.00528 -0.13 0.185 -0.0181 -0.85 -0.6982 -0.8079 3063404 Maybridge4_001924 COc1ncnc(OC)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H11 compound treatment 0.222 0.0197 0.5 0.212 0.00894 0.42 0.6513 0.9966 1558852 Maybridge4_001925 CC1=C(C(C2=C(N1)c3ccccc3C2=O)c4ccccc4)C(=O)Nc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H12 compound treatment 0.193 -0.00928 -0.23 0.176 -0.0271 -1.28 -1.0706 -0.8231 1698244 Maybridge4_001926 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H13 compound treatment 0.177 -0.0253 -0.64 0.191 -0.0121 -0.57 -0.8552 -0.9984 1372400 Maybridge4_001927 O=c1c(c[nH]c2ccccc12)c3nnnn3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H14 compound treatment 0.189 -0.0133 -0.34 0.191 -0.0121 -0.57 -0.6407 -0.9681 3179497 Maybridge4_001928 N1[C@H]([C@H](N=C1c2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H15 compound treatment 0.2 -0.00228 -0.06 0.191 -0.0121 -0.57 -0.444 -0.7747 3063405 Maybridge4_001929 CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1OC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H16 compound treatment 0.194 -0.00828 -0.21 0.173 -0.0301 -1.42 -1.153 -0.8026 1081881 Maybridge4_001930 COC(=O)CSc1nc2ccccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H17 compound treatment 0.194 -0.00828 -0.21 0.184 -0.0191 -0.9 -0.7853 -0.8488 3063406 Maybridge4_001931 CC(C)N(C(C)C)C(=O)NCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H18 compound treatment 0.205 0.00272 0.07 0.196 -0.00706 -0.33 -0.1875 -0.55 3179498 Maybridge4_001932 Clc1ccc(cc1)c2nc(SCc3ccccc3)[nH]c(=S)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H19 compound treatment 0.189 -0.0133 -0.34 0.187 -0.0161 -0.76 -0.7744 -0.9327 3063407 Maybridge4_001933 OC(=O)c1cc(F)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H20 compound treatment 0.202 -2.81E-4 -0.01 0.191 -0.0121 -0.57 -0.4082 -0.7159 1198061 Maybridge4_001934 CC(Oc1ccc(Cl)cc1Cl)c2n[nH]c(=S)n2CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H21 compound treatment 0.2 -0.00228 -0.06 0.184 -0.0191 -0.9 -0.678 -0.7508 3179499 Maybridge4_001935 FC(F)(F)C(NC1CCCCC1)(NC(=O)c2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H22 compound treatment 0.226 0.0237 0.6 0.216 0.0129 0.61 0.8565 1.0 1345621 Maybridge4_001936 O=c1[nH][nH]c(=O)n1CCCc2cc3cccc4ccc5cccc2c5c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H23 mock treatment 0.2 -0.00228 -0.06 0.203 -6.25E-5 0.0 -0.0429 -0.7424 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 H24 mock treatment 0.194 -0.00828 -0.21 0.22 0.0169 0.8 0.4181 0.5052 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I01 compound treatment 0.215 0.0127 0.32 0.217 0.0139 0.66 0.6933 0.9456 3179500 Maybridge4_001937 NC(=O)c1ccccc1NCC(=O)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I02 compound treatment 0.215 0.0127 0.32 0.213 0.00994 0.47 0.5596 0.9829 1786031 Maybridge4_001938 S=c1[nH]nc(Cc2ccccc2)n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I03 compound treatment 0.202 -2.81E-4 -0.01 0.193 -0.0101 -0.48 -0.3414 -0.7176 1416652 Maybridge4_001939 Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I04 compound treatment 0.2 -0.00228 -0.06 0.193 -0.0101 -0.48 -0.3771 -0.7871 3179586 Maybridge4_001940 CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I05 compound treatment 0.209 0.00672 0.17 0.195 -0.00806 -0.38 -0.1494 -0.358 3063409 Maybridge4_001941 Cn1cc(cn1)S(=O)(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I06 compound treatment 0.22 0.0177 0.45 0.194 -0.00906 -0.43 0.0138 0.0223 3179587 Maybridge4_001942 Clc1ccccc1CC(C(=O)N2CCc3ccccc23)C(=O)N4CCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I07 compound treatment 0.232 0.0297 0.75 0.223 0.0199 0.94 1.1978 0.9937 3063410 Maybridge4_001943 CCOC(=O)c1cnn(C(=O)c2ccc(cc2)n3c(C)ccc3C)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I08 compound treatment 0.208 0.00572 0.14 0.2 -0.00306 -0.14 -1.0E-4 -7.0E-4 1500802 Maybridge4_001944 NC(=O)c1nnc2ccc(Cl)cc2c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I09 compound treatment 0.19 -0.0123 -0.31 0.196 -0.00706 -0.33 -0.4556 -0.9993 1103360 Maybridge4_001945 FC(F)(F)c1ccc(cc1)C(=O)CN2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I10 compound treatment 0.208 0.00572 0.14 0.202 -0.00106 -0.05 0.0667 0.4359 3179588 Maybridge4_001946 O=C(CSc1nnc2NCCCn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I11 compound treatment 0.213 0.0107 0.27 0.21 0.00694 0.33 0.4235 0.9955 1721477 Maybridge4_001947 Cc1nn(c2NC3=C(C(c12)c4cccnc4)C(=O)CC(C)(C)C3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I12 compound treatment 0.2 -0.00228 -0.06 0.178 -0.0251 -1.18 -0.8786 -0.7407 1444715 Maybridge4_001948 Cc1nc2cc(C)ccn2c1c3nnco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I13 compound treatment 0.196 -0.00628 -0.16 0.194 -0.00906 -0.43 -0.4152 -0.9088 3063411 Maybridge4_001949 Cc1cc(C)c(C#N)c(Sc2ncnc3c2sc4nc(C)cc(C)c43)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I14 compound treatment 0.201 -0.00128 -0.03 0.155 -0.0481 -2.27 -1.6295 -0.7171 3179589 Maybridge4_001950 COc1ccc(cc1)n2c(n[nH]c2=S)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I15 compound treatment 0.272 0.0697 1.76 0.231 0.0279 1.32 2.1803 0.9899 3179590 Maybridge4_001951 CNC(=S)N1N=C2C(CCc3ccccc23)C1c4ccc(OC)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I16 compound treatment 0.208 0.00572 0.14 0.179 -0.0241 -1.14 -0.7021 -0.6123 3063412 Maybridge4_001952 CCOC(=O)N1CCc2c(C1)sc3[nH]c(=S)n(c4ccccc4)c(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I17 compound treatment 0.197 -0.00528 -0.13 0.204 9.37E-4 0.04 -0.0631 -0.4484 3179591 Maybridge4_001953 COc1cc2CCn3c(C(=O)c4cccs4)c(c(C#N)c3-c2cc1OC)c5ccc(C)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I18 compound treatment 0.261 0.0587 1.48 0.271 0.0679 3.21 3.3207 0.9385 3063413 Maybridge4_001954 Fc1ccc(CN2C(=O)/C(=C\c3ccc(F)cc3)/N=C2c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I19 compound treatment 0.203 7.19E-4 0.02 0.182 -0.0211 -1.0 -0.6912 -0.6941 3179592 Maybridge4_001955 CCC(C)[C@H](NC(=O)c1ccco1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I20 compound treatment 0.242 0.0397 1.0 0.251 0.0479 2.27 2.3125 0.933 3179593 Maybridge4_001956 COc1cccc(c1)C(=O)c2sc3nsc(SCc4ccccc4)c3c2N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I21 compound treatment 0.198 -0.00428 -0.11 0.194 -0.00906 -0.43 -0.3795 -0.8588 3063414 Maybridge4_001957 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCC(=O)c4ccccc4)n3CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I22 compound treatment 0.203 7.19E-4 0.02 0.187 -0.0161 -0.76 -0.5241 -0.69 3179594 Maybridge4_001958 C=CCn1nc2CSc3ccccc3-n2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I23 mock treatment 0.196 -0.00628 -0.16 0.202 -0.00106 -0.05 -0.1478 -0.8874 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 I24 mock treatment 0.189 -0.0133 -0.34 0.214 0.0109 0.52 0.1282 0.2079 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J01 compound treatment 0.213 0.0107 0.27 0.19 -0.0131 -0.62 -0.245 -0.3633 3179595 Maybridge4_001959 CCOC(=O)CSc1nc(CN2c3ccccc3Sc4ccccc24)n[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J02 compound treatment 0.214 0.0117 0.3 0.183 -0.0201 -0.95 -0.4611 -0.4641 1402836 Maybridge4_001960 NS(=O)(=O)c1ccc(Cl)cc1Sc2ccccc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J03 compound treatment 0.214 0.0117 0.3 0.198 -0.00506 -0.24 0.0403 0.1058 3179596 Maybridge4_001961 CCOC(=O)Cn1c(nc(c1c2ccccc2)c3ccccc3)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J04 compound treatment 0.196 -0.00628 -0.16 0.17 -0.0331 -1.56 -1.2175 -0.775 1114912 Maybridge4_001962 NNC(=O)CNC(=O)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J05 compound treatment 0.203 7.19E-4 0.02 0.193 -0.0101 -0.48 -0.3235 -0.6796 3179597 Maybridge4_001963 Fc1ccc(COc2nc(cc(c3ccco3)c2C#N)c4cccs4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J06 compound treatment 0.213 0.0107 0.27 0.176 -0.0271 -1.28 -0.713 -0.5452 3063348 Maybridge4_001964 FC(F)(F)C(NCc1ccccn1)(NC(=O)c2cccnc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J07 compound treatment 0.245 0.0427 1.08 0.234 0.0309 1.46 1.7979 0.9889 3179598 Maybridge4_001965 COc1ccc(/N=C/c2cn(cc2\C=N\c3ccc(OC)cc3)c4ccc(OC)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J08 compound treatment 0.229 0.0267 0.68 0.218 0.0149 0.71 0.977 0.9998 1550362 Maybridge4_001966 OC(=O)c1ccccc1NC(=O)OCC2c3ccccc3-c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J09 compound treatment 0.172 -0.0303 -0.77 0.174 -0.0291 -1.37 -1.5128 -0.9619 3179599 Maybridge4_001967 CC1(C)CC(=O)C=C(C1)Sc2nc3cc(Cl)ccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J10 compound treatment 0.186 -0.0163 -0.41 0.18 -0.0231 -1.09 -1.062 -0.9113 1156147 Maybridge4_001968 COc1ccc2nc3n(C)c(=O)n(C)c(=O)c3cc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J11 compound treatment 0.169 -0.0333 -0.84 0.168 -0.0351 -1.66 -1.767 -0.9506 3179600 Maybridge4_001969 O=C1C2=C(NC(=S)NC2c3ccccc3)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J12 compound treatment 0.212 0.00972 0.25 0.181 -0.0221 -1.04 -0.5637 -0.5261 1727811 Maybridge4_001970 COc1cc(CCC(C)NC(=O)c2ccco2)ccc1OC(=O)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J13 compound treatment 0.196 -0.00628 -0.16 0.168 -0.0351 -1.66 -1.2843 -0.7713 3063350 Maybridge4_001971 COc1ccc(C#N)cc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J14 compound treatment 0.196 -0.00628 -0.16 0.175 -0.0281 -1.33 -1.0503 -0.7861 1014022 Maybridge4_001972 O=S(=O)(Cc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J15 compound treatment 0.198 -0.00428 -0.11 0.183 -0.0201 -0.95 -0.7472 -0.7827 3179601 Maybridge4_001973 Nc1n/c(=N\c2ccccc2)/n(c3ccccc3)c(=N)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J16 compound treatment 0.201 -0.00128 -0.03 0.172 -0.0311 -1.47 -1.0612 -0.7225 3063351 Maybridge4_001974 FC(F)(F)c1ccccc1/N=C/2\CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J17 compound treatment 0.19 -0.0123 -0.31 0.188 -0.0151 -0.71 -0.7231 -0.9308 3179602 Maybridge4_001975 COCOc1ccc(cc1OC)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J18 compound treatment 0.195 -0.00728 -0.18 0.185 -0.0181 -0.85 -0.734 -0.8402 1465673 Maybridge4_001976 CC(Nc1ccccc1)(C#N)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J19 compound treatment 0.228 0.0257 0.65 0.204 9.37E-4 0.04 0.4911 0.7536 3179603 Maybridge4_001977 c1ccc(cc1)c2nnc(o2)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J20 compound treatment 0.197 -0.00528 -0.13 0.184 -0.0191 -0.9 -0.7316 -0.8031 1519121 Maybridge4_001978 CC(Oc1ccccc1c2ccccc2)c3n[nH]c(=S)n3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J21 compound treatment 0.202 -2.81E-4 -0.01 0.177 -0.0261 -1.23 -0.8762 -0.7112 3063353 Maybridge4_001979 COC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J22 compound treatment 0.194 -0.00828 -0.21 0.181 -0.0221 -1.04 -0.8855 -0.8324 1009264 Maybridge4_001980 CC(NC(=O)C)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J23 mock treatment 0.201 -0.00128 -0.03 0.197 -0.00606 -0.29 -0.2256 -0.7821 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 J24 mock treatment 0.195 -0.00728 -0.18 0.221 0.0179 0.85 0.4694 0.541 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K01 compound treatment 0.227 0.0247 0.62 0.206 0.00294 0.14 0.5401 0.8436 3179604 Maybridge4_001981 OC(=O)CSCC(=O)N1CCCN(CC1)c2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K02 compound treatment 0.208 0.00572 0.14 0.204 9.37E-4 0.04 0.1336 0.8833 3063380 Maybridge4_001982 CCOC(=O)c1nnn2c1nc(SCC(=O)N)c3ccccc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K03 compound treatment 0.202 -2.81E-4 -0.01 0.181 -0.0221 -1.04 -0.7425 -0.7119 3179605 Maybridge4_001983 COc1ccc(NC(=O)c2ccc(CN3CCS(=O)(=O)CC3)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K04 compound treatment 0.21 0.00772 0.2 0.203 -6.25E-5 0.0 0.1359 0.6963 3063381 Maybridge4_001984 CNC(=O)NC(=O)CSc1nnc(c2ccncc2)n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K05 compound treatment 0.209 0.00672 0.17 0.187 -0.0161 -0.76 -0.4168 -0.5357 3179606 Maybridge4_001985 S=C(NCC1CC(=NO1)c2ccccc2)NCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K06 compound treatment 0.208 0.00572 0.14 0.184 -0.0191 -0.9 -0.535 -0.5862 3179607 Maybridge4_001986 CCOc1nc-2c(Cc3ccccc32)c(c4ccco4)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K07 compound treatment 0.219 0.0167 0.42 0.179 -0.0241 -1.14 -0.5055 -0.4165 3063383 Maybridge4_001987 Sc1nnc(Cc2ccsc2)n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K08 compound treatment 0.213 0.0107 0.27 0.191 -0.0121 -0.57 -0.2116 -0.3351 3179608 Maybridge4_001988 O=c1[nH]c-2c(CCc3ccccc32)c(c1C#N)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K09 compound treatment 0.184 -0.0183 -0.46 0.189 -0.0141 -0.66 -0.7969 -0.9842 3063384 Maybridge4_001989 C=CCSc1c2CCCc2c(C#N)c3nc4ccccc4n13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K10 compound treatment 0.192 -0.0103 -0.26 0.187 -0.0161 -0.76 -0.7207 -0.898 3179609 Maybridge4_001990 O=C(N1CCCn2c(SCc3ccccc3)nnc12)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K11 compound treatment 0.229 0.0267 0.68 0.213 0.00994 0.47 0.8099 0.9842 3063386 Maybridge4_001991 CCNC(=S)Nc1sc2CC(C)CCc2c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K12 compound treatment 0.214 0.0117 0.3 0.191 -0.0121 -0.57 -0.1937 -0.3014 3179610 Maybridge4_001992 Cc1sc2nc3SCC(=Nn3c(=O)c2c1C)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K13 compound treatment 0.243 0.0407 1.03 0.189 -0.0141 -0.66 0.2579 0.2104 3063387 Maybridge4_001993 CCOC(=O)c1oc2nc(cc(c3ccco3)c2c1N)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K14 compound treatment 0.193 -0.00928 -0.23 0.188 -0.0151 -0.71 -0.6694 -0.8929 3179611 Maybridge4_001994 C1Sc2ccccc2-n3c(nnc13)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K15 compound treatment 0.197 -0.00528 -0.13 0.178 -0.0251 -1.18 -0.9322 -0.7818 3179694 Maybridge4_001995 CCOC(=O)c1nnn2c1n(C)c(=O)c3ccccc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K16 compound treatment 0.192 -0.0103 -0.26 0.192 -0.0111 -0.52 -0.5536 -0.9479 3063389 Maybridge4_001996 O=c1c(nnc2sc3ccccc3n12)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K17 compound treatment 0.197 -0.00528 -0.13 0.183 -0.0201 -0.95 -0.7651 -0.7988 3179695 Maybridge4_001997 CCOC(=O)C1=NN(C2C1c3cccc4cccc2c34)c5ccc(C)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K18 compound treatment 0.213 0.0107 0.27 0.192 -0.0111 -0.52 -0.1782 -0.3025 3063390 Maybridge4_001998 Clc1ccccc1/C=C\2/N=C(N(CC=C)C2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K19 compound treatment 0.175 -0.0273 -0.69 0.17 -0.0331 -1.56 -1.5929 -0.9324 3179696 Maybridge4_001999 O=C(NCC1COc2ccccc2O1)Nc3csc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K20 compound treatment 0.197 -0.00528 -0.13 0.191 -0.0121 -0.57 -0.4976 -0.8497 3179697 Maybridge4_002000 CNC(=O)NC(=O)CSc1ncnc2sc(cc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K21 compound treatment 0.193 -0.00928 -0.23 0.185 -0.0181 -0.85 -0.7697 -0.8692 3063391 Maybridge4_002001 Cc1cc(C)c2c(N)c(sc2n1)c3nnc(SCc4ccc(Cl)cc4)n3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K22 compound treatment 0.193 -0.00928 -0.23 0.201 -0.00206 -0.1 -0.2349 -0.9243 3179698 Maybridge4_002002 S=c1[nH]nc(CSc2nc(cn2c3ccccc3)c4ccccc4)n1c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K23 mock treatment 0.195 -0.00728 -0.18 0.189 -0.0141 -0.66 -0.6002 -0.8702 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 K24 mock treatment 0.195 -0.00728 -0.18 0.206 0.00294 0.14 -0.032 -0.1387 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L01 compound treatment 0.219 0.0167 0.42 0.217 0.0139 0.66 0.7648 0.977 3063422 Maybridge4_002003 CCOC(=O)CSc1nc(SCC(=O)OCC)c2c3CCCc3sc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L02 compound treatment 0.208 0.00572 0.14 0.21 0.00694 0.33 0.3341 0.9323 1536081 Maybridge4_002004 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L03 compound treatment 0.254 0.0517 1.31 0.244 0.0409 1.94 2.293 0.9818 3179699 Maybridge4_002005 C=CCn1c(nc(c1c2ccccc2)c3ccccc3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L04 compound treatment 0.208 0.00572 0.14 0.194 -0.00906 -0.43 -0.2007 -0.4439 1430538 Maybridge4_002006 COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L05 compound treatment 0.215 0.0127 0.32 0.194 -0.00906 -0.43 -0.0756 -0.141 3179700 Maybridge4_002007 N=c1n(Nc2ccccc2)cnc3sc4CCCc4c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L06 compound treatment 0.21 0.00772 0.2 0.199 -0.00406 -0.19 0.0022 0.008 3063426 Maybridge4_002008 Cc1ccc(cc1)C(=O)NC(NCc2ccco2)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L07 compound treatment 0.209 0.00672 0.17 0.19 -0.0131 -0.62 -0.3165 -0.4942 3179701 Maybridge4_002009 Brc1ccc(s1)c2ccc(Br)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L08 compound treatment 0.204 0.00172 0.04 0.198 -0.00506 -0.24 -0.1385 -0.5694 1371799 Maybridge4_002010 CCOC(=O)C(C)Oc1ccc2c(cc(=O)oc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L09 compound treatment 0.197 -0.00528 -0.13 0.193 -0.0101 -0.48 -0.4308 -0.8719 1134767 Maybridge4_002011 C1C(=Cc2ccccc12)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L10 compound treatment 0.195 -0.00728 -0.18 0.179 -0.0241 -1.14 -0.9345 -0.811 1364288 Maybridge4_002012 O=C(NC1CCN(CC1)C(=O)C2CCC2)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L11 compound treatment 0.176 -0.0263 -0.66 0.175 -0.0281 -1.33 -1.4079 -0.9489 1570440 Maybridge4_002013 Oc1cc(Cc2ccccc2)cnc1CN3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L12 compound treatment 0.254 0.0517 1.31 0.235 0.0319 1.51 1.9922 0.9974 1227426 Maybridge4_002014 CC(C)C1CCC(C)CC1N(Cc2ccccc2)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L13 compound treatment 0.208 0.00572 0.14 0.193 -0.0101 -0.48 -0.2341 -0.4709 1583701 Maybridge4_002015 N[C@@H](CO)CSCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L14 compound treatment 0.212 0.00972 0.25 0.191 -0.0121 -0.57 -0.2295 -0.3696 1368346 Maybridge4_002016 COc1cc(CCc2cc(OC)c(C)cc2OC)c(OC)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L15 compound treatment 0.195 -0.00728 -0.18 0.199 -0.00406 -0.19 -0.266 -0.9998 3063428 Maybridge4_002017 FC(F)(F)C(NC(=O)c1ccccc1)(Nc2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L16 compound treatment 0.22 0.0177 0.45 0.201 -0.00206 -0.1 0.2478 0.5406 1023708 Maybridge4_002018 COc1ccc(cc1)c2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L17 compound treatment 0.209 0.00672 0.17 0.2 -0.00306 -0.14 0.0177 0.0795 1344186 Maybridge4_002019 CC(=O)N1C(C(=O)NC1=S)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L18 compound treatment 0.207 0.00472 0.12 0.19 -0.0131 -0.62 -0.3523 -0.5601 3179703 Maybridge4_002020 CC(C)C(C)(Nc1ccccc1)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L19 compound treatment 0.201 -0.00128 -0.03 0.205 0.00194 0.09 0.0419 0.4309 1047316 Maybridge4_002021 OC(=O)c1ccc(s1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L20 compound treatment 0.19 -0.0123 -0.31 0.183 -0.0201 -0.95 -0.8902 -0.892 3179704 Maybridge4_002022 Brc1ccccc1C(=O)c2ccc-3c(c2)C(=O)c4ccccc43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L21 compound treatment 0.205 0.00272 0.07 0.2 -0.00306 -0.14 -0.0538 -0.3355 3063451 Maybridge4_002023 FC(F)(F)C(NC(=O)c1ccccc1)(OCc2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L22 compound treatment 0.201 -0.00128 -0.03 0.193 -0.0101 -0.48 -0.3593 -0.7535 3179705 Maybridge4_002024 CCOC(=O)CSc1nncc(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L23 mock treatment 0.207 0.00472 0.12 0.203 -6.25E-5 0.0 0.0823 0.6894 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 L24 mock treatment 0.215 0.0127 0.32 0.203 -6.25E-5 0.0 0.2253 0.7006 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M01 compound treatment 0.25 0.0477 1.21 0.231 0.0279 1.32 1.787 0.999 3063453 Maybridge4_002025 Cc1ccc(CNC(=O)Nc2ccccc2)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M02 compound treatment 0.195 -0.00728 -0.18 0.198 -0.00506 -0.24 -0.2994 -0.9916 3179706 Maybridge4_002026 CCOC(=O)c1nnn2c1nc(SCc3ccc(F)cc3)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M03 compound treatment 0.2 -0.00228 -0.06 0.17 -0.0331 -1.56 -1.146 -0.7327 3179707 Maybridge4_002027 O=C(Nc1ccc(OCc2ccccc2)cc1)OCC3CN(Cc4ccccc4)CCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M04 compound treatment 0.206 0.00372 0.09 0.197 -0.00606 -0.29 -0.1362 -0.4515 3063456 Maybridge4_002028 O=C(CC(C(=O)N1CCc2ccccc12)C(=O)N3CCc4ccccc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M05 compound treatment 0.21 0.00772 0.2 0.19 -0.0131 -0.62 -0.2987 -0.4612 3179708 Maybridge4_002029 O=C(OCC1CC(=NO1)c2ccccc2)c3cccc(n3)C(=O)OCC4CC(=NO4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M06 compound treatment 0.208 0.00572 0.14 0.18 -0.0231 -1.09 -0.6687 -0.608 3063457 Maybridge4_002030 CC1=Nn2c(Cn3nnc4ccccc34)nnc2SC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M07 compound treatment 0.209 0.00672 0.17 0.189 -0.0141 -0.66 -0.35 -0.51 3179709 Maybridge4_002031 C/C(=N\O)/C(C)(C)Nc1ccc(cc1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M08 compound treatment 0.212 0.00972 0.25 0.216 0.0129 0.61 0.6062 0.9197 3063458 Maybridge4_002032 O=C(Oc1cc(=O)oc2c3cccc4CCn(c(=O)c12)c43)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M09 compound treatment 0.237 0.0347 0.88 0.196 -0.00706 -0.33 0.3846 0.4095 2096080 Maybridge4_002033 CCOC(=O)c1sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c2c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M10 compound treatment 0.225 0.0227 0.57 0.202 -0.00106 -0.05 0.3706 0.6428 3179710 Maybridge4_002034 CCOC(=O)N1CCc2c(C#N)c(NC(=O)CN3CCc4ccccc34)sc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M11 compound treatment 0.223 0.0207 0.52 0.205 0.00194 0.09 0.4352 0.8183 3063459 Maybridge4_002035 O=C(COc1nc(cc(c2cccs2)c1C#N)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M12 compound treatment 0.2 -0.00228 -0.06 0.184 -0.0191 -0.9 -0.678 -0.7508 3063460 Maybridge4_002036 O=c1n(CN2CCOCC2)nc3sc4ccccc4n3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M13 compound treatment 0.224 0.0217 0.55 0.204 9.37E-4 0.04 0.4196 0.7617 3179711 Maybridge4_002037 Nc1c(oc2nc(cc(c3cccs3)c12)c4ccco4)C(=O)c5ccc(Cl)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M14 compound treatment 0.221 0.0187 0.47 0.191 -0.0121 -0.57 -0.0686 -0.0925 3063486 Maybridge4_002038 Cc1nc2n(ncc2c(=O)n1NC(=O)Nc3ccc(Cl)c(Cl)c3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M15 compound treatment 0.192 -0.0103 -0.26 0.191 -0.0121 -0.57 -0.587 -0.9367 3179712 Maybridge4_002039 CCOC(=O)c1nnn2c1n(CC=C)c(=O)c3ccccc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M16 compound treatment 0.206 0.00372 0.09 0.193 -0.0101 -0.48 -0.2699 -0.5566 3063487 Maybridge4_002040 COC(=O)C1=C(C)N=C2SC(=C(N)N2C1c3cccs3)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M17 compound treatment 0.218 0.0157 0.4 0.189 -0.0141 -0.66 -0.1891 -0.2441 3179713 Maybridge4_002041 O=C/1NN=C(\C1=C\2/OC(=CS2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M18 compound treatment 0.253 0.0507 1.28 0.23 0.0269 1.27 1.8072 1.0 3179714 Maybridge4_002042 Clc1ccc(CN2C(=O)/C(=C\c3cccs3)/N=C2c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M19 compound treatment 0.202 -2.81E-4 -0.01 0.2 -0.00306 -0.14 -0.1074 -0.7409 3063489 Maybridge4_002043 COc1ccc(cc1)n2ncc(NC(=O)N3CCOCC3)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M20 compound treatment 0.204 0.00172 0.04 0.202 -0.00106 -0.05 -0.0048 -0.0721 3179715 Maybridge4_002044 O=c1c(nc(nn1CN2CCOCC2)c3ccccc3)C(CN4CCOCC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M21 compound treatment 0.209 0.00672 0.17 0.193 -0.0101 -0.48 -0.2162 -0.4281 3063490 Maybridge4_002045 Clc1ccccc1C2C3CCc4ccccc4C3=NN2C(=O)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M22 compound treatment 0.196 -0.00628 -0.16 0.187 -0.0161 -0.76 -0.6492 -0.8369 3179716 Maybridge4_002046 CCOC(=O)c1cnc(nc1N)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M23 mock treatment 0.196 -0.00628 -0.16 0.19 -0.0131 -0.62 -0.5489 -0.8609 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 M24 mock treatment 0.21 0.00772 0.2 0.216 0.0129 0.61 0.5705 0.8886 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N01 compound treatment 0.232 0.0297 0.75 0.238 0.0349 1.65 1.6992 0.9364 3063492 Maybridge4_002047 O=C1CSc2nnc(c3ccccc3)n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N02 compound treatment 0.23 0.0277 0.7 0.22 0.0169 0.8 1.0617 0.9978 1229835 Maybridge4_002048 OC(=O)c1ccccc1Sc2ccccc2S(=O)(=O)NC3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N03 compound treatment 0.21 0.00772 0.2 0.183 -0.0201 -0.95 -0.5326 -0.5501 1256899 Maybridge4_002049 c1csc(c1)c2nc(c([nH]2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N04 compound treatment 0.214 0.0117 0.3 0.188 -0.0151 -0.71 -0.294 -0.3812 3178130 Maybridge4_002050 CCCc1cc(O)nc(SC/C=C/c2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N05 compound treatment 0.2 -0.00228 -0.06 0.169 -0.0341 -1.61 -1.1794 -0.732 3178131 Maybridge4_002051 CCNc1nc(SCC(=O)NC(=O)NCc2ccccc2)nc3sc4CN(C)CCc4c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N06 compound treatment 0.209 0.00672 0.17 0.191 -0.0121 -0.57 -0.2831 -0.4758 3063494 Maybridge4_002052 CC1CN=C(S1)N(C2CCCCC2)C(=O)Nc3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N07 compound treatment 0.214 0.0117 0.3 0.208 0.00494 0.23 0.3746 0.993 3178132 Maybridge4_002053 Cc1ccc(OC(=O)OCSc2nnn[nH]2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N08 compound treatment 0.218 0.0157 0.4 0.202 -0.00106 -0.05 0.2455 0.6129 1423044 Maybridge4_002054 CC(Oc1ccc2c(cc(=O)oc2c1)c3ccccc3)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N09 compound treatment 0.209 0.00672 0.17 0.191 -0.0121 -0.57 -0.2831 -0.4758 1177114 Maybridge4_002055 Brc1ccc(cc1)N2C(=O)C3=C(C2=O)C(=NCCN3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N10 compound treatment 0.211 0.00872 0.22 0.194 -0.00906 -0.43 -0.1471 -0.3052 1659522 Maybridge4_002056 Clc1cccc(Cl)c1C(=O)N2CCC(CC2)NC(=O)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N11 compound treatment 0.208 0.00572 0.14 0.196 -0.00706 -0.33 -0.1338 -0.3679 1381385 Maybridge4_002057 CN1C(=O)N(c2ccc(Cl)cc2)C(C)(O)CC1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N12 compound treatment 0.207 0.00472 0.12 0.194 -0.00906 -0.43 -0.2186 -0.4915 1409714 Maybridge4_002058 COc1cccc(NC(=O)c2ccc(OC)c(OC)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N13 compound treatment 0.21 0.00772 0.2 0.197 -0.00606 -0.29 -0.0647 -0.1865 1704266 Maybridge4_002059 CC(C)(C)C(=O)Nc1ccccc1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N14 compound treatment 0.203 7.19E-4 0.02 0.198 -0.00506 -0.24 -0.1564 -0.6515 3178133 Maybridge4_002060 NNC(=O)c1cc(S)ncn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N15 compound treatment 0.205 0.00272 0.07 0.201 -0.00206 -0.1 -0.0203 -0.1705 3063524 Maybridge4_002061 CC(=O)NC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N16 compound treatment 0.216 0.0137 0.35 0.202 -0.00106 -0.05 0.2097 0.5985 3178134 Maybridge4_002062 C/C(=N\c1ccccc1C(F)(F)F)/c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N17 compound treatment 0.202 -2.81E-4 -0.01 0.206 0.00294 0.14 0.0932 0.67 1020871 Maybridge4_002063 O=C1NC(C(=O)N1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N18 compound treatment 0.198 -0.00428 -0.11 0.207 0.00394 0.19 0.0551 0.2558 1667495 Maybridge4_002064 Clc1ccc2[nH]c(=O)c3nc(oc3c2c1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N19 compound treatment 0.21 0.00772 0.2 0.218 0.0149 0.71 0.6373 0.8699 1670169 Maybridge4_002065 CC(C)c1ccc(cc1)S(=O)(=O)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N20 compound treatment 0.202 -2.81E-4 -0.01 0.2 -0.00306 -0.14 -0.1074 -0.7409 1596128 Maybridge4_002066 CCOC(=O)C1CCN(C1=O)S(=O)(=O)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N21 compound treatment 0.204 0.00172 0.04 0.212 0.00894 0.42 0.3295 0.7757 1008385 Maybridge4_002067 O=C(c1ccccc1)c2ccccc2C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N22 compound treatment 0.2 -0.00228 -0.06 0.18 -0.0231 -1.09 -0.8117 -0.7435 1546853 Maybridge4_002068 Cn1c(=O)n(C)c2ncn(CC(O)CN(CC=C)CC=C)c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N23 mock treatment 0.211 0.00872 0.22 0.186 -0.0171 -0.81 -0.4145 -0.4957 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 N24 mock treatment 0.21 0.00772 0.2 0.187 -0.0161 -0.76 -0.3989 -0.5088 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O01 compound treatment 0.262 0.0597 1.51 0.244 0.0409 1.94 2.4361 0.9925 3063527 Maybridge4_002069 O=C(Nc1sccc1c2nc3ccccc3s2)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O02 compound treatment 0.207 0.00472 0.12 0.204 9.37E-4 0.04 0.1157 0.9091 3178135 Maybridge4_002070 CCOC(=O)CSc1nnc(Cn2nnc3ccccc23)n1c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O03 compound treatment 0.208 0.00572 0.14 0.198 -0.00506 -0.24 -0.067 -0.2396 3063528 Maybridge4_002071 Cc1ccc(cc1)S(=O)(=O)NC(=O)OCC2CN(Cc3ccccc3)CCO2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O04 compound treatment 0.228 0.0257 0.65 0.222 0.0189 0.9 1.0928 0.9877 3178136 Maybridge4_002072 Cn1nc2c3ccccc3n(CC=C)c2nc1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O05 compound treatment 0.26 0.0577 1.46 0.222 0.0189 0.9 1.6649 0.9725 3178137 Maybridge4_002073 Clc1ccc(cc1)n2ncc(n2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O06 compound treatment 0.225 0.0227 0.57 0.208 0.00494 0.23 0.5712 0.9213 3178138 Maybridge4_002074 Brc1ccc(cc1)C2=Nn3c(Cn4nnc5ccccc45)nnc3SC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O07 compound treatment 0.225 0.0227 0.57 0.193 -0.0101 -0.48 0.0698 0.0936 1760428 Maybridge4_002075 O=C(Nc1ccc2OCCOc2c1)c3ccc4nccnc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O08 compound treatment 0.204 0.00172 0.04 0.202 -0.00106 -0.05 -0.0048 -0.0721 3178139 Maybridge4_002076 CNC(=O)NC(=O)CSc1nnc(o1)c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O09 compound treatment 0.263 0.0607 1.54 0.249 0.0459 2.17 2.6211 0.9856 3178140 Maybridge4_002077 CCOC(=O)COc1c(C#N)sc2n(c3ccccc3)c(=S)n(c4ccccc4)c(=O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O10 compound treatment 0.215 0.0127 0.32 0.206 0.00294 0.14 0.3256 0.9295 3063548 Maybridge4_002078 S=c1[nH]c(=S)c2cnc(nc2[nH]1)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O11 compound treatment 0.242 0.0397 1.0 0.226 0.0229 1.08 1.4768 0.9993 1200067 Maybridge4_002079 Cc1cc(C)c2c(N)c(sc2n1)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O12 compound treatment 0.223 0.0207 0.52 0.217 0.0139 0.66 0.8363 0.9935 2102976 Maybridge4_002080 COc1ccc(cc1)C2=Nn3c(SC2)nc4sc5CCCCc5c4c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O13 compound treatment 0.233 0.0307 0.78 0.202 -0.00106 -0.05 0.5137 0.66 3063550 Maybridge4_002081 Cc1cc(C)c(C#N)c(Sc2ncnc3n(Cc4ccccc4)nnc23)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O14 compound treatment 0.239 0.0367 0.93 0.242 0.0389 1.84 1.958 0.9498 3178141 Maybridge4_002082 O=c1n(/N=C/c2cccs2)cnc3sc(cc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O15 compound treatment 0.191 -0.0113 -0.29 0.201 -0.00206 -0.1 -0.2706 -0.8978 3178142 Maybridge4_002083 CCOC(=O)c1nnn2c1n(Cc3ccc(Cl)cc3)c(=O)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O16 compound treatment 0.215 0.0127 0.32 0.193 -0.0101 -0.48 -0.109 -0.1898 3063551 Maybridge4_002084 COc1cc(/C=N/n2c(C)nc3n(cnc3c2=O)c4ccccc4)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O17 compound treatment 0.214 0.0117 0.3 0.2 -0.00306 -0.14 0.1071 0.3249 3178143 Maybridge4_002085 O=c1nc2n(nc(c3ccccc3)n2c(c1C#N)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O18 compound treatment 0.212 0.00972 0.25 0.212 0.00894 0.42 0.4725 0.9667 3063552 Maybridge4_002086 C1Cc2ccccc2N1c3ncnc4sc(cc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O19 compound treatment 0.211 0.00872 0.22 0.226 0.0229 1.08 0.9226 0.8338 3178144 Maybridge4_002087 COc1ccc(cc1)n2ncc(NC(=O)Nc3ccc4OCCCOc4c3)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O20 compound treatment 0.208 0.00572 0.14 0.206 0.00294 0.14 0.2004 0.9998 3063553 Maybridge4_002088 Nc1ncnc2nc(ncc12)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O21 compound treatment 0.203 7.19E-4 0.02 0.212 0.00894 0.42 0.3116 0.7368 3178145 Maybridge4_002089 CC(=O)N1N=C2C(CCc3ccccc23)C1c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O22 compound treatment 0.205 0.00272 0.07 0.21 0.00694 0.33 0.2805 0.8371 3063554 Maybridge4_002090 Cc1cc(=O)n2ncnc2n1CC(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O23 mock treatment 0.194 -0.00828 -0.21 0.199 -0.00406 -0.19 -0.2838 -0.9991 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 O24 mock treatment 0.182 -0.0203 -0.51 0.196 -0.00706 -0.33 -0.5987 -0.9784 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P01 compound treatment 0.258 0.0557 1.41 0.243 0.0399 1.89 2.3311 0.9896 1504248 Maybridge4_002091 C1Cc2ccccc2N1c3ncnc4n(ncc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P02 compound treatment 0.22 0.0177 0.45 0.227 0.0239 1.13 1.1169 0.9177 1485949 Maybridge4_002092 CC(CN1CCN(Cc2ccccc2)CC1)N(C(=O)c3ccc(cc3)C(C)(C)C)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P03 compound treatment 0.221 0.0187 0.47 0.23 0.0269 1.27 1.2351 0.9091 3063615 Maybridge4_002093 O=C/1NNC(=N\C1=C/c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P04 compound treatment 0.229 0.0267 0.68 0.204 9.37E-4 0.04 0.509 0.7519 3178146 Maybridge4_002094 Cn1cnnc1Sc2cc(C#N)c(C#N)cc2Sc3nncn3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P05 compound treatment 0.158 -0.0443 -1.12 0.166 -0.0371 -1.75 -2.0305 -0.9766 3063618 Maybridge4_002095 CCNc1nc(SCc2ccc(Cl)cc2)nc3sc4CN(C)CCc4c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P06 compound treatment 0.215 0.0127 0.32 0.221 0.0179 0.85 0.827 0.9119 3178147 Maybridge4_002096 Cn1cnc(c1C#N)n2oo2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P07 compound treatment 0.224 0.0217 0.55 0.223 0.0199 0.94 1.0547 0.9669 1405262 Maybridge4_002097 O=C(NCc1ccccc1)NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P08 compound treatment 0.223 0.0207 0.52 0.214 0.0109 0.52 0.736 1.0 1585718 Maybridge4_002098 CCOC(=O)C(C)Oc1cc(O)c2c(=O)cc(oc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P09 compound treatment 0.222 0.0197 0.5 0.213 0.00994 0.47 0.6847 0.9996 3178148 Maybridge4_002099 COC(=O)/C(=C/C(=O)c1c(F)c(F)c(OC)c(F)c1F)/O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P10 compound treatment 0.214 0.0117 0.3 0.205 0.00194 0.09 0.2743 0.8844 1497616 Maybridge4_002100 O=C(Cc1ccccc1)NC2CCN(CC2)C(=O)C3CCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P11 compound treatment 0.208 0.00572 0.14 0.221 0.0179 0.85 0.7018 0.8159 3178149 Maybridge4_002101 O=c1ccc2CCCCc2n1CCC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P12 compound treatment 0.224 0.0217 0.55 0.227 0.0239 1.13 1.1884 0.9449 1054556 Maybridge4_002102 Cc1ccc(NS(=O)(=O)c2ccccc2)c(NS(=O)(=O)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P13 compound treatment 0.213 0.0107 0.27 0.218 0.0149 0.71 0.6909 0.9135 1043550 Maybridge4_002103 OC1CCN(Cc2ccccc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P14 compound treatment 0.223 0.0207 0.52 0.219 0.0159 0.75 0.9031 0.9842 1240290 Maybridge4_002104 CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P15 compound treatment 0.214 0.0117 0.3 0.213 0.00994 0.47 0.5417 0.9753 3063648 Maybridge4_002105 CC(=O)NC(NCc1ccccc1)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P16 compound treatment 0.215 0.0127 0.32 0.221 0.0179 0.85 0.827 0.9119 3178234 Maybridge4_002106 CC(C)[C@H]1COC(=N1)c2cccc(n2)C3=N[C@H](CO3)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P17 compound treatment 0.215 0.0127 0.32 0.228 0.0249 1.18 1.061 0.8683 3063650 Maybridge4_002107 CC(O)/C=C/c1cccc[n+]1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P18 compound treatment 0.23 0.0277 0.7 0.228 0.0249 1.18 1.3291 0.9691 3178235 Maybridge4_002108 CCOC(=O)C1=C(C)N(C(=O)Oc2ccccc2)C(=NC1c3ccccc3)SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P19 compound treatment 0.226 0.0237 0.6 0.222 0.0189 0.9 1.0571 0.981 3063651 Maybridge4_002109 CN1C(=O)/C(=C\Nc2ccc(Cl)cc2)/C(=O)c3c1n(C)c(=O)n(C)c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P20 compound treatment 0.218 0.0157 0.4 0.225 0.0219 1.04 1.0143 0.9133 1466385 Maybridge4_002110 COC(=O)C1=C(C)NC(=C(C1C)C(=O)OC)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P21 compound treatment 0.219 0.0167 0.42 0.212 0.00894 0.42 0.5976 1.0 1646281 Maybridge4_002111 COc1cccc(c1)c2ncc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P22 compound treatment 0.232 0.0297 0.75 0.29 0.0869 4.11 3.4374 0.8227 1592521 Maybridge4_002112 O=C(Nc1ccccc1)N(Cc2ccccc2)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P23 mock treatment 0.219 0.0167 0.42 0.221 0.0179 0.85 0.8985 0.9483 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2054 P24 mock treatment 0.188 -0.0143 -0.36 0.22 0.0169 0.8 0.3109 0.3539 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A01 compound treatment 0.269 0.0362 0.92 0.247 0.0431 2.04 2.0899 0.9348 3178236 Maybridge4_002113 CCOC(=O)c1c(C)n[nH]c1/N=C/c2ccc(OC)c(OC)c2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A02 compound treatment 0.317 0.0843 2.13 0.277 0.0731 3.46 3.9508 0.9729 3178237 Maybridge4_002114 CS/C(=C(/C#N)\S(=O)(=O)c1ccc(Cl)cc1)/NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A03 compound treatment 0.26 0.0273 0.69 0.23 0.0261 1.24 1.3607 0.962 1739670 Maybridge4_002115 O=C(C(C(=O)N1CCCCC1)C2(CC3CC4CC(C3)C2)C4)N5CCCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A04 compound treatment 0.282 0.0493 1.25 0.299 0.0951 4.5 4.0605 0.8701 3178238 Maybridge4_002116 CSc1c(C#N)c(nn1C)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A05 compound treatment 0.277 0.0442 1.12 0.237 0.0331 1.57 1.8986 0.9864 3063681 Maybridge4_002117 CN(C)c1nc(O)nc(n1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A06 compound treatment 0.255 0.0222 0.56 0.242 0.0381 1.8 1.6725 0.8856 3178239 Maybridge4_002118 CN1c2ccccc2C(=O)/C(=C\Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F)/S1(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A07 compound treatment 0.242 0.00925 0.23 0.234 0.0301 1.42 1.1726 0.8123 1532269 Maybridge4_002119 COc1cc2CCN=C(c3ccccc3NC(=O)c4cccc(Cl)c4)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A08 compound treatment 0.238 0.00525 0.13 0.212 0.00813 0.38 0.3657 0.8991 1424615 Maybridge4_002120 CCCS(=O)(=O)C1=C(N)OC(=C(C#N)C1c2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A09 compound treatment 0.256 0.0233 0.59 0.238 0.0341 1.61 1.5566 0.9064 1227957 Maybridge4_002121 Cc1cc(N(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3)n(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A10 compound treatment 0.249 0.0163 0.41 0.242 0.0381 1.8 1.5652 0.8466 3063685 Maybridge4_002122 CS/C(=C(/C#N)\C(=O)c1ccc(Cl)cc1)/NCC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A11 compound treatment 0.234 0.00125 0.03 0.231 0.0271 1.28 0.9293 0.7243 1505422 Maybridge4_002123 O=C(Nc1cc(nn1c2ccccc2)C3CC3)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A12 compound treatment 0.25 0.0173 0.44 0.256 0.0521 2.46 2.0511 0.8195 3063686 Maybridge4_002124 CC(C)S(=O)(=O)/C(=C/Nc1ncccn1)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A13 compound treatment 0.25 0.0173 0.44 0.252 0.0481 2.28 1.9174 0.8276 1730851 Maybridge4_002125 Cc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A14 compound treatment 0.25 0.0173 0.44 0.225 0.0211 1.0 1.0148 0.931 3063688 Maybridge4_002126 Cn1ccnc1S(=O)(=O)/C(=C/c2ccc3OCOc3c2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A15 compound treatment 0.257 0.0243 0.61 0.224 0.0201 0.95 1.1065 0.9774 1337308 Maybridge4_002127 CCOC(=O)c1cnc2n(C)nc(C3CC3)c2c1N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A16 compound treatment 0.243 0.0103 0.26 0.243 0.0391 1.85 1.4914 0.7984 3063690 Maybridge4_002128 Cc1cc(nc2c(Br)c(nn12)C(C)(C)C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A17 compound treatment 0.238 0.00525 0.13 0.237 0.0331 1.57 1.2014 0.7643 1574781 Maybridge4_002129 COc1c(Cl)scc1NC(=O)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A18 compound treatment 0.231 -0.00175 -0.04 0.216 0.0121 0.57 0.3743 0.6506 3063692 Maybridge4_002130 CSC(=C(C#N)C(=O)c1cccc(c1)C(F)(F)F)SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A19 compound treatment 0.25 0.0173 0.44 0.228 0.0241 1.14 1.1151 0.913 3178240 Maybridge4_002131 Clc1ccccc1C(=O)C(=C2SCCCS2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A20 compound treatment 0.261 0.0283 0.71 0.245 0.0411 1.94 1.88 0.9075 1150123 Maybridge4_002132 CC(C)CC(NC(=O)Cc1ccsc1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A21 compound treatment 0.279 0.0462 1.17 0.233 0.0291 1.38 1.8007 0.9967 3063728 Maybridge4_002133 COc1cccc(c1)c2nc(N)nc(SC)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A22 compound treatment 0.266 0.0333 0.84 0.224 0.0201 0.95 1.2674 0.9981 3178241 Maybridge4_002134 Fc1ccc(N/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A23 mock treatment 0.255 0.0222 0.56 0.206 0.00213 0.1 0.4691 0.8208 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 A24 mock treatment 0.241 0.00825 0.21 0.248 0.0441 2.09 1.6227 0.7739 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B01 compound treatment 0.247 0.0143 0.36 0.237 0.0331 1.57 1.3623 0.8476 3178242 Maybridge4_002135 FC(F)(F)c1cc(CN/C=C(\C#N)/S(=O)(=O)Cc2ccco2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B02 compound treatment 0.235 0.00225 0.06 0.211 0.00713 0.34 0.2787 0.8149 3063731 Maybridge4_002136 COC(=O)c1ccc2C(=O)/C(=C/Nc3ccc(Cl)cc3)/S(=O)(=O)N(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B03 compound treatment 0.22 -0.0127 -0.32 0.213 0.00913 0.43 0.0774 0.1436 3178243 Maybridge4_002137 CSc1sc(/C(=N\O)/C)c2CC(C)(C)C/C(=N/O)/c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B04 compound treatment 0.242 0.00925 0.23 0.236 0.0321 1.52 1.2395 0.8065 3063732 Maybridge4_002138 COC(=O)c1sc(SC)c(c1C)c2ccon2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B05 compound treatment 0.268 0.0352 0.89 0.256 0.0521 2.46 2.3729 0.9054 3178244 Maybridge4_002139 Clc1ccc(Sc2ccccc2CN/C(=C(\N=C\c3cccs3)/C#N)/C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B06 compound treatment 0.214 -0.0187 -0.47 0.214 0.0101 0.48 0.0035 0.0052 3063733 Maybridge4_002140 CN(C)/C=C/C(=O)c1ccc2OC(C)(C)CCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B07 compound treatment 0.257 0.0243 0.61 0.234 0.0301 1.42 1.4408 0.929 1330787 Maybridge4_002141 Clc1ccc(cc1)C(=O)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B08 compound treatment 0.21 -0.0227 -0.58 0.217 0.0131 0.62 0.0323 0.0382 3063734 Maybridge4_002142 Clc1ccc(cc1)S(=O)(=O)C(=C2SCCCCS2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B09 compound treatment 0.22 -0.0127 -0.32 0.216 0.0121 0.57 0.1776 0.27 1191188 Maybridge4_002143 CSc1scc2CCc3cn(nc3-c12)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B10 compound treatment 0.23 -0.00275 -0.07 0.223 0.0191 0.9 0.5904 0.6508 1483249 Maybridge4_002144 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B11 compound treatment 0.252 0.0193 0.49 0.242 0.0381 1.8 1.6188 0.867 3178245 Maybridge4_002145 Cc1csc2sc(C(=O)c3ccc(Cl)cc3)c(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B12 compound treatment 0.224 -0.00875 -0.22 0.207 0.00313 0.15 -0.0517 -0.1942 3063735 Maybridge4_002146 FC(F)(F)c1cc(n2ncc(C(=O)NC(=S)Nc3ccccc3Cl)c2n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B13 compound treatment 0.223 -0.00975 -0.25 0.208 0.00413 0.2 -0.0361 -0.1149 1629969 Maybridge4_002147 CCOC(=O)c1sc(SC)c-2c1CCc3cnc(SC)nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B14 compound treatment 0.189 -0.0437 -1.11 0.187 -0.0169 -0.8 -1.346 -0.9871 3178246 Maybridge4_002148 CC(C)CSc1nnc(CSCc2nc(cs2)c3ccc(Cl)cc3)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B15 compound treatment 0.242 0.00925 0.23 0.257 0.0531 2.51 1.9415 0.7696 1122221 Maybridge4_002149 Clc1ccc(cc1)C2CC(=CC(=S)S2)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B16 compound treatment 0.216 -0.0168 -0.42 0.211 0.00713 0.34 -0.061 -0.1127 3063769 Maybridge4_002150 NNC(=O)c1ccc(CSc2ccc(cn2)C(F)(F)F)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B17 compound treatment 0.205 -0.0278 -0.7 0.199 -0.00487 -0.23 -0.6588 -0.8922 3178247 Maybridge4_002151 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B18 compound treatment 0.26 0.0273 0.69 0.276 0.0721 3.41 2.8984 0.8331 3063773 Maybridge4_002152 CC(C)(C)SC(=O)c1cccnc1SCCS(=O)(=O)c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B19 compound treatment 0.222 -0.0107 -0.27 0.211 0.00713 0.34 0.0463 0.1068 3178248 Maybridge4_002153 Cc1csc2sc(/C=N/Cc3cccs3)c(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B20 compound treatment 0.229 -0.00375 -0.09 0.215 0.0111 0.53 0.3051 0.5705 1206852 Maybridge4_002154 CCOC(=O)c1cnc2n(C)nc(C)c2c1Sc3nnc(SC)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B21 compound treatment 0.19 -0.0428 -1.08 0.181 -0.0229 -1.08 -1.5286 -1.0 3178249 Maybridge4_002155 CS(=O)(=O)c1sc(C(=O)NC(=S)Nc2ccc(OC(F)(F)F)cc2)c3CCC=Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B22 compound treatment 0.272 0.0393 0.99 0.267 0.0631 2.98 2.8121 0.8941 3178341 Maybridge4_002156 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B23 mock treatment 0.248 0.0153 0.39 0.208 0.00413 0.2 0.4108 0.9504 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 B24 mock treatment 0.258 0.0253 0.64 0.218 0.0141 0.67 0.9238 0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C01 compound treatment 0.252 0.0193 0.49 0.229 0.0251 1.19 1.1843 0.9224 3063777 Maybridge4_002157 CCN(CC)C(=S)NC(=S)c1ccc(C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C02 compound treatment 0.205 -0.0278 -0.7 0.2 -0.00387 -0.18 -0.6254 -0.8625 3178342 Maybridge4_002158 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(C)cc(C)n2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C03 compound treatment 0.201 -0.0318 -0.8 0.205 0.00113 0.05 -0.5297 -0.6584 1199477 Maybridge4_002159 CN(C1CCS(=O)(=O)C1)C(=O)COc2ccc(Oc3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C04 compound treatment 0.199 -0.0338 -0.85 0.203 -8.67E-4 -0.04 -0.6323 -0.7402 3178343 Maybridge4_002160 CSc1c(C#N)c(nn1C(=O)C(C)(C)C)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C05 compound treatment 0.197 -0.0357 -0.9 0.201 -0.00287 -0.14 -0.735 -0.8041 3063778 Maybridge4_002161 CS/C(=N/C(=N)Nc1ccc(Cl)cc1)/N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C06 compound treatment 0.241 0.00825 0.21 0.229 0.0251 1.19 0.9876 0.8187 3178344 Maybridge4_002162 Cc1c(csc1C(=O)Nc2ccc(F)cc2F)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C07 compound treatment 0.197 -0.0357 -0.9 0.198 -0.00587 -0.28 -0.8352 -0.8834 1368486 Maybridge4_002163 OC(=O)c1ccccc1SCC(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C08 compound treatment 0.207 -0.0257 -0.65 0.2 -0.00387 -0.18 -0.5896 -0.8719 3178345 Maybridge4_002164 CNC(=S)Nc1cscc1S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C09 compound treatment 0.211 -0.0217 -0.55 0.212 0.00813 0.38 -0.117 -0.1743 3063810 Maybridge4_002165 Clc1cccc(NC(=S)NC(C#N)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C10 compound treatment 0.191 -0.0418 -1.06 0.18 -0.0239 -1.13 -1.5442 -0.9994 3178346 Maybridge4_002166 CN(C)/C=C/C(=O)c1cnc2cc(C)nn2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C11 compound treatment 0.205 -0.0278 -0.7 0.201 -0.00287 -0.14 -0.5919 -0.8284 1175106 Maybridge4_002167 Cc1c(nnc2cc(nn12)c3ccccc3)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C12 compound treatment 0.21 -0.0227 -0.58 0.195 -0.00887 -0.42 -0.7031 -0.9879 3178347 Maybridge4_002168 COC(=O)c1scc(c1n2cccc2)S(=O)(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C13 compound treatment 0.207 -0.0257 -0.65 0.199 -0.00487 -0.23 -0.623 -0.9023 1474680 Maybridge4_002169 NC1=C(C#N)C(C(=C(O1)C2CC2)C#N)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C14 compound treatment 0.205 -0.0278 -0.7 0.197 -0.00687 -0.32 -0.7256 -0.9387 1123050 Maybridge4_002170 CC(C)S(=O)(=O)c1cscc1NC(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C15 compound treatment 0.205 -0.0278 -0.7 0.183 -0.0209 -0.99 -1.1936 -0.9861 1443948 Maybridge4_002171 O=c1c2CSCc2[nH]c3cc(nn13)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C16 compound treatment 0.169 -0.0638 -1.61 0.163 -0.0409 -1.93 -2.5058 -0.9959 3063812 Maybridge4_002172 CC(C)S(=O)(=O)c1csc(NC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C17 compound treatment 0.205 -0.0278 -0.7 0.196 -0.00787 -0.37 -0.7591 -0.9559 1153510 Maybridge4_002173 COc1c(Cl)scc1NC(=O)N2CC(C)OC(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C18 compound treatment 0.202 -0.0308 -0.78 0.199 -0.00487 -0.23 -0.7124 -0.8787 3063813 Maybridge4_002174 CS(=O)(=O)c1scc(c1C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C19 compound treatment 0.227 -0.00575 -0.15 0.216 0.0121 0.57 0.3028 0.5117 3178348 Maybridge4_002175 CC(C)(C)c1ccc(cc1)c2n[nH]c(c2C#N)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C20 compound treatment 0.172 -0.0607 -1.54 0.167 -0.0369 -1.74 -2.3184 -0.998 3178349 Maybridge4_002176 Cn1nc(cc1C(F)(F)F)c2ccc(s2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C21 compound treatment 0.216 -0.0168 -0.42 0.228 0.0241 1.14 0.5073 0.4168 3063814 Maybridge4_002177 COC(=O)c1sc(SC)c(C#N)c1c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C22 compound treatment 0.203 -0.0297 -0.75 0.201 -0.00287 -0.14 -0.6277 -0.8213 3178350 Maybridge4_002178 CCN(CCS(=O)(=O)c1ccc(C)cc1)C(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C23 mock treatment 0.204 -0.0288 -0.73 0.196 -0.00787 -0.37 -0.7769 -0.9516 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 C24 mock treatment 0.249 0.0163 0.41 0.206 0.00213 0.1 0.3618 0.8553 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D01 compound treatment 0.254 0.0213 0.54 0.226 0.0221 1.05 1.1198 0.952 3063815 Maybridge4_002179 Nc1nc(ncc1S(=O)(=O)Cc2ccco2)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D02 compound treatment 0.22 -0.0127 -0.32 0.206 0.00213 0.1 -0.1566 -0.4637 3063818 Maybridge4_002180 CC(C)(C)S(=O)(=O)c1cnc(nc1N)c2cnccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D03 compound treatment 0.191 -0.0418 -1.06 0.191 -0.0129 -0.61 -1.1765 -0.9657 3178351 Maybridge4_002181 Cc1csc2sc(COC(=O)Nc3ccccc3)c(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D04 compound treatment 0.225 -0.00775 -0.2 0.212 0.00813 0.38 0.1333 0.3089 3178352 Maybridge4_002182 CSc1sc(C(=O)NN)c2CCCC3(SCCS3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D05 compound treatment 0.214 -0.0187 -0.47 0.208 0.00413 0.2 -0.197 -0.3843 3063851 Maybridge4_002183 CCOC(=O)c1sc(c2/C(=N\O)/CC(C)(C)Cc12)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D06 compound treatment 0.206 -0.0267 -0.68 0.202 -0.00187 -0.09 -0.5406 -0.7926 3178353 Maybridge4_002184 Cc1ccc(cc1)S(=O)(=O)CCSc2sc(C#N)c3CC(C)(C)CC(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D07 compound treatment 0.218 -0.0147 -0.37 0.207 0.00313 0.15 -0.159 -0.3961 1145089 Maybridge4_002185 CSc1sc(C(=O)O)c-2c1S(=O)(=O)N(C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D08 compound treatment 0.22 -0.0127 -0.32 0.209 0.00513 0.24 -0.0563 -0.1396 3178354 Maybridge4_002186 FC(F)(F)c1cccc(c1)C(=O)C(=C2SCCCCS2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D09 compound treatment 0.216 -0.0168 -0.42 0.204 1.33E-4 0.01 -0.295 -0.6965 3063853 Maybridge4_002187 Cn1nc(cc1C(F)(F)F)c2ccc(s2)S(=O)(=O)NCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D10 compound treatment 0.243 0.0103 0.26 0.238 0.0341 1.61 1.3242 0.8103 3178355 Maybridge4_002188 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)S(=O)(=O)c4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D11 compound treatment 0.254 0.0213 0.54 0.242 0.0381 1.8 1.6546 0.8796 3063854 Maybridge4_002189 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)Sc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D12 compound treatment 0.187 -0.0457 -1.16 0.194 -0.00987 -0.47 -1.1477 -0.9202 3178356 Maybridge4_002190 CC1(C)CCc2cc(ccc2O1)c3ccnc(S)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D13 compound treatment 0.205 -0.0278 -0.7 0.204 1.33E-4 0.01 -0.4916 -0.7007 3063856 Maybridge4_002191 Cc1c(Br)sc2sc(c(C)c12)c3nn(C)cc3Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D14 compound treatment 0.224 -0.00875 -0.22 0.202 -0.00187 -0.09 -0.2188 -0.9188 3178357 Maybridge4_002192 CSc1sc(Cl)c2CC(C)(C)C/C(=N/O)/c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D15 compound treatment 0.203 -0.0297 -0.75 0.197 -0.00687 -0.32 -0.7614 -0.9294 3178358 Maybridge4_002193 CC(C)NC(=O)CSc1nccc(n1)c2sc3sc(Br)c(C)c3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D16 compound treatment 0.22 -0.0127 -0.32 0.205 0.00113 0.05 -0.1901 -0.5816 3063857 Maybridge4_002194 Sc1nccc(n1)c2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D17 compound treatment 0.205 -0.0278 -0.7 0.204 1.33E-4 0.01 -0.4916 -0.7007 3063858 Maybridge4_002195 COc1ccc(CSc2nnc(CSc3cccs3)n2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D18 compound treatment 0.204 -0.0288 -0.73 0.199 -0.00487 -0.23 -0.6767 -0.8875 3178359 Maybridge4_002196 CS(=O)(=NS(=O)(=O)c1cccc2nsnc12)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D19 compound treatment 0.206 -0.0267 -0.68 0.2 -0.00387 -0.18 -0.6075 -0.8671 3178360 Maybridge4_002197 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCCS(=O)(=O)c4ccccc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D20 compound treatment 0.259 0.0262 0.66 0.247 0.0431 2.04 1.9111 0.8912 3063859 Maybridge4_002198 CC(C)C1Oc2c(cccc2N(CC(=O)O)C1=S)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D21 compound treatment 0.211 -0.0217 -0.55 0.193 -0.0109 -0.51 -0.7521 -0.9994 3178361 Maybridge4_002199 CSc1nc(nc(c1C#N)c2ccc(OC(F)(F)F)cc2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D22 compound treatment 0.224 -0.00875 -0.22 0.219 0.0151 0.72 0.3494 0.4666 1139728 Maybridge4_002200 CCOC(=O)CC1Sc2ccccc2N=C1SCCS(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D23 mock treatment 0.207 -0.0257 -0.65 0.195 -0.00887 -0.42 -0.7567 -0.9773 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 D24 mock treatment 0.244 0.0113 0.28 0.203 -8.67E-4 -0.04 0.1722 0.5991 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E01 compound treatment 0.251 0.0182 0.46 0.223 0.0191 0.9 0.9658 0.9512 1149948 Maybridge4_002201 Clc1ccc(cc1)N2CCN(CC2)C3=Cc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E02 compound treatment 0.219 -0.0138 -0.35 0.2 -0.00387 -0.18 -0.3751 -0.9549 3178362 Maybridge4_002202 COC(=O)c1ccccc1S(=O)(=O)/C(=C/Nc2nc(SC)nc(n2)C3CC3)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E03 compound treatment 0.207 -0.0257 -0.65 0.207 0.00313 0.15 -0.3556 -0.5326 3063320 Maybridge4_002203 CSc1nc(N)n(n1)c2cc(Cl)cc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E04 compound treatment 0.215 -0.0177 -0.45 0.198 -0.00587 -0.28 -0.5134 -0.9732 3178363 Maybridge4_002204 CSc1n[nH]c(NC(=O)c2ccccc2Cl)c1S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E05 compound treatment 0.246 0.0133 0.33 0.225 0.0211 1.0 0.9433 0.8952 1032087 Maybridge4_002205 Oc1ccnc(SCc2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E06 compound treatment 0.214 -0.0187 -0.47 0.227 0.0231 1.09 0.4381 0.3675 3178364 Maybridge4_002206 CN1c2ccccc2C(=O)/C(=C\Nc3ncccn3)/S1(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E07 compound treatment 0.213 -0.0198 -0.5 0.211 0.00713 0.34 -0.1146 -0.1903 3063324 Maybridge4_002207 CCN(CCC#N)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E08 compound treatment 0.206 -0.0267 -0.68 0.206 0.00213 0.1 -0.4069 -0.5951 1520456 Maybridge4_002208 CCOC(=O)NS(=O)(=O)c1ccccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E09 compound treatment 0.195 -0.0377 -0.95 0.191 -0.0129 -0.61 -1.105 -0.9763 1248613 Maybridge4_002209 O=c1cc([nH]c2cc(nn12)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E10 compound treatment 0.219 -0.0138 -0.35 0.202 -0.00187 -0.09 -0.3082 -0.8593 3178365 Maybridge4_002210 Cc1cccc(c1)c2n[nH]c(c2C#N)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E11 compound treatment 0.228 -0.00475 -0.12 0.216 0.0121 0.57 0.3207 0.5472 1374930 Maybridge4_002211 COc1cccc(c1)c2c(nnc3cc(nn23)c4ccccc4)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E12 compound treatment 0.227 -0.00575 -0.15 0.243 0.0391 1.85 1.2053 0.6495 1289071 Maybridge4_002212 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E13 compound treatment 0.22 -0.0127 -0.32 0.221 0.0171 0.81 0.3448 0.3955 1391332 Maybridge4_002213 COc1ccc(cc1)C2C(=C(N)OC(=C2C#N)C3CC3)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E14 compound treatment 0.207 -0.0257 -0.65 0.203 -8.67E-4 -0.04 -0.4893 -0.7501 3063326 Maybridge4_002214 Cc1nccc(n1)c2cccc(NS(=O)(=O)c3ccccc3C(F)(F)F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E15 compound treatment 0.208 -0.0248 -0.63 0.203 -8.67E-4 -0.04 -0.4714 -0.7518 3178456 Maybridge4_002215 Cn1nc(cc1N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E16 compound treatment 0.206 -0.0267 -0.68 0.203 -8.67E-4 -0.04 -0.5072 -0.7486 1540260 Maybridge4_002216 CC(C)S(=O)(=O)c1csc(NC(=O)N2CCCCC2)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E17 compound treatment 0.199 -0.0338 -0.85 0.193 -0.0109 -0.51 -0.9666 -0.9705 1698879 Maybridge4_002217 Nc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E18 compound treatment 0.186 -0.0468 -1.18 0.185 -0.0189 -0.89 -1.4664 -0.9904 1598720 Maybridge4_002218 Clc1ccc(cc1)c2csc(S(=O)C3CCCCC3)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E19 compound treatment 0.215 -0.0177 -0.45 0.207 0.00313 0.15 -0.2126 -0.4498 1438402 Maybridge4_002219 O=C(c1ccccc1)c2cnc3ccccn3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E20 compound treatment 0.205 -0.0278 -0.7 0.199 -0.00487 -0.23 -0.6588 -0.8922 3178457 Maybridge4_002220 CN(C)c1scc(c1C#N)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E21 compound treatment 0.25 0.0173 0.44 0.241 0.0371 1.76 1.5497 0.8567 3178458 Maybridge4_002221 Cc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E22 compound treatment 0.214 -0.0187 -0.47 0.205 0.00113 0.05 -0.2973 -0.6232 1367919 Maybridge4_002222 O=S(=O)(Cc1ccco1)Cc2nc(cs2)c3ccc(cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E23 mock treatment 0.211 -0.0217 -0.55 0.198 -0.00587 -0.28 -0.5849 -0.9498 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 E24 mock treatment 0.255 0.0222 0.56 0.209 0.00513 0.24 0.5694 0.9294 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F01 compound treatment 0.26 0.0273 0.69 0.23 0.0261 1.24 1.3607 0.962 3063357 Maybridge4_002223 CNC(=O)c1cc(C#N)c(SC)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F02 compound treatment 0.218 -0.0147 -0.37 0.21 0.00613 0.29 -0.0587 -0.1242 3178459 Maybridge4_002224 CSc1scc2CCc3cnc(SCC(=O)c4ccc(Cl)cc4)nc3-c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F03 compound treatment 0.231 -0.00175 -0.04 0.219 0.0151 0.72 0.4746 0.6621 3063358 Maybridge4_002225 Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F04 compound treatment 0.21 -0.0227 -0.58 0.205 0.00113 0.05 -0.3688 -0.6385 3178460 Maybridge4_002226 Nc1nc(ncc1S(=O)(=O)c2ccc(cn2)C(F)(F)F)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F05 compound treatment 0.205 -0.0278 -0.7 0.208 0.00413 0.2 -0.3579 -0.4915 3063359 Maybridge4_002227 CSc1sc(cc1c2nc(C)cs2)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F06 compound treatment 0.232 -7.5E-4 -0.02 0.235 0.0311 1.47 1.0273 0.6979 3178461 Maybridge4_002228 CC(C)S(=O)(=O)c1cscc1NC(=O)c2ccc(s2)c3cc(nn3C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F07 compound treatment 0.206 -0.0267 -0.68 0.203 -8.67E-4 -0.04 -0.5072 -0.7486 1693988 Maybridge4_002229 CS(=O)(=O)c1sc(C(=O)Nc2ccccc2Cl)c3CCC=Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F08 compound treatment 0.236 0.00325 0.08 0.224 0.0201 0.95 0.7311 0.7653 3178462 Maybridge4_002230 CSc1sc(c2ccon2)c(c1C#N)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F09 compound treatment 0.194 -0.0388 -0.98 0.184 -0.0199 -0.94 -1.3568 -0.9998 3178463 Maybridge4_002231 CC1(C)CC(=O)C=C(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F10 compound treatment 0.215 -0.0177 -0.45 0.206 0.00213 0.1 -0.246 -0.5349 3063360 Maybridge4_002232 FC(F)(F)c1ccc(nc1)S(=O)(=O)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F11 compound treatment 0.211 -0.0217 -0.55 0.206 0.00213 0.1 -0.3175 -0.568 3178464 Maybridge4_002233 CS(=O)(=NS(=O)(=O)c1ccc(s1)c2ccccn2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F12 compound treatment 0.214 -0.0187 -0.47 0.212 0.00813 0.38 -0.0633 -0.1038 3063362 Maybridge4_002234 C/S(=N\C(=O)Nc1ccc(Cl)cc1)/c2sc(Cl)c3CCCC(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F13 compound treatment 0.215 -0.0177 -0.45 0.206 0.00213 0.1 -0.246 -0.5349 3178465 Maybridge4_002235 CS(=O)(=NC(=S)NC(=O)Oc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F14 compound treatment 0.223 -0.00975 -0.25 0.213 0.00913 0.43 0.131 0.2635 3063392 Maybridge4_002236 FC(F)(F)c1cnc(N2CCS(=NC(=O)c3ccccc3)CC2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F15 compound treatment 0.246 0.0133 0.33 0.24 0.0361 1.71 1.4447 0.83 3178466 Maybridge4_002237 Cc1c(Br)sc2sc(c(C)c12)c3ccnc(SCC(=O)NCC=C)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F16 compound treatment 0.285 0.0522 1.32 0.274 0.0701 3.32 3.2785 0.9186 1201268 Maybridge4_002238 C(Sc1nccc(n1)c2ccc3OCCc3c2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F17 compound treatment 0.212 -0.0208 -0.52 0.196 -0.00787 -0.37 -0.6339 -0.9858 1378146 Maybridge4_002239 CS(=O)(=O)c1sc(NC(=O)Nc2ccc(Cl)cc2)c3CCC=Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F18 compound treatment 0.214 -0.0187 -0.47 0.209 0.00513 0.24 -0.1636 -0.3072 1406686 Maybridge4_002240 Cc1nn(Cc2cccc(c2)C(=O)NC(=O)Nc3ccc(Cl)cc3)c(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F19 compound treatment 0.228 -0.00475 -0.12 0.22 0.0161 0.76 0.4544 0.5885 1721379 Maybridge4_002241 O=S(=O)(N1CCCCC1)c2ccc(s2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F20 compound treatment 0.234 0.00125 0.03 0.227 0.0231 1.09 0.7956 0.7272 3063394 Maybridge4_002242 CN(C)/C=C\1/C(=O)c2sccc2N(C)S1(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F21 compound treatment 0.221 -0.0118 -0.3 0.202 -0.00187 -0.09 -0.2725 -0.8792 3178467 Maybridge4_002243 CSc1sc(c(C)c1c2ccnc(S)n2)c3nc(C)cs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F22 compound treatment 0.212 -0.0208 -0.52 0.216 0.0121 0.57 0.0346 0.0445 1422989 Maybridge4_002244 Clc1ccc(OC(=O)c2csc(n2)C3COc4ccccc4O3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F23 mock treatment 0.217 -0.0158 -0.4 0.203 -8.67E-4 -0.04 -0.3105 -0.7758 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 F24 mock treatment 0.259 0.0262 0.66 0.204 1.33E-4 0.01 0.4737 0.7138 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G01 compound treatment 0.234 0.00125 0.03 0.206 0.00213 0.1 0.0937 0.8862 1651892 Maybridge4_002245 CCCCC1(Cc2ccccc2)C(=O)Nc3ccccc3C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G02 compound treatment 0.235 0.00225 0.06 0.202 -0.00187 -0.09 -0.0222 -0.2112 3178468 Maybridge4_002246 CSc1nc(N/C=C(\C#N)/S(=O)(=O)c2ccccc2Cl)nc(n1)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G03 compound treatment 0.208 -0.0248 -0.63 0.2 -0.00387 -0.18 -0.5717 -0.877 3063398 Maybridge4_002247 CC(=N)NC(=S)Nc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G04 compound treatment 0.214 -0.0187 -0.47 0.209 0.00513 0.24 -0.1636 -0.3072 3178469 Maybridge4_002248 CSc1n[nH]c(NC(=O)Nc2ccccc2)c1S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G05 compound treatment 0.208 -0.0248 -0.63 0.204 1.33E-4 0.01 -0.438 -0.6999 3063400 Maybridge4_002249 CN(C)C(=O)Oc1ccnc(SCc2c(F)cccc2Cl)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G06 compound treatment 0.26 0.0273 0.69 0.252 0.0481 2.28 2.0961 0.8817 3178470 Maybridge4_002250 COc1ccc(cc1)c2n[nH]c(SC)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G07 compound treatment 0.19 -0.0428 -1.08 0.205 0.00113 0.05 -0.7264 -0.6712 3063401 Maybridge4_002251 Cc1ccc(COc2ccc(I)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G08 compound treatment 0.235 0.00225 0.06 0.236 0.0321 1.52 1.1144 0.7331 3178471 Maybridge4_002252 CSc1sc(C(=O)Nc2cccc(Cl)c2)c(c1C#N)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G09 compound treatment 0.213 -0.0198 -0.5 0.204 1.33E-4 0.01 -0.3486 -0.6981 1687124 Maybridge4_002253 CCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G10 compound treatment 0.208 -0.0248 -0.63 0.2 -0.00387 -0.18 -0.5717 -0.877 3178472 Maybridge4_002254 COC(=O)c1scc(c1N)S(=O)(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G11 compound treatment 0.216 -0.0168 -0.42 0.214 0.0101 0.48 0.0393 0.0614 1226475 Maybridge4_002255 NC(=O)c1nnc2cc(nn2c1N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G12 compound treatment 0.233 2.5E-4 0.01 0.242 0.0381 1.8 1.2792 0.7096 1452741 Maybridge4_002256 Clc1ccc(cc1)S(=O)(=O)CCSc2ccccc2NC(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G13 compound treatment 0.251 0.0182 0.46 0.262 0.0581 2.75 2.2695 0.8144 3063431 Maybridge4_002257 Fc1cccc(Cl)c1CN/C(=C(\N=C\c2cccs2)/C#N)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G14 compound treatment 0.202 -0.0308 -0.78 0.198 -0.00587 -0.28 -0.7458 -0.9036 3178473 Maybridge4_002258 Clc1cccc(Cl)c1CSc2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G15 compound treatment 0.259 0.0262 0.66 0.247 0.0431 2.04 1.9111 0.8912 3178474 Maybridge4_002259 COc1ccc(/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G16 compound treatment 0.223 -0.00975 -0.25 0.213 0.00913 0.43 0.131 0.2635 1133071 Maybridge4_002260 CNC(=O)Nc1ccccc1NC2=C(CSC2)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G17 compound treatment 0.212 -0.0208 -0.52 0.204 1.33E-4 0.01 -0.3665 -0.6986 3178475 Maybridge4_002261 CC1CN(CC(C)O1)/C=C(\C#N)/S(=O)(=O)c2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G18 compound treatment 0.21 -0.0227 -0.58 0.203 -8.67E-4 -0.04 -0.4357 -0.7556 3063432 Maybridge4_002262 CS(=O)(=NS(=O)(=O)c1ccccc1C(F)(F)F)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G19 compound treatment 0.224 -0.00875 -0.22 0.206 0.00213 0.1 -0.0851 -0.3501 1259331 Maybridge4_002263 COCc1cc(O)nc2n(C)nc(c3cccs3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G20 compound treatment 0.209 -0.0238 -0.6 0.195 -0.00887 -0.42 -0.721 -0.9846 3063433 Maybridge4_002264 CS/C(=C(/C#N)\S(=O)(=O)C(C)C)/N1CCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G21 compound treatment 0.209 -0.0238 -0.6 0.199 -0.00487 -0.23 -0.5873 -0.9133 3178476 Maybridge4_002265 CSc1c(C#N)c(nn1CC(=O)NN)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G22 compound treatment 0.214 -0.0187 -0.47 0.193 -0.0109 -0.51 -0.6984 -0.9992 3063434 Maybridge4_002266 Cc1onc(c1C(=O)N=S(=O)(C)C)c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G23 mock treatment 0.218 -0.0147 -0.37 0.199 -0.00487 -0.23 -0.4264 -0.9731 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 G24 mock treatment 0.231 -0.00175 -0.04 0.205 0.00113 0.05 0.0066 0.095 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H01 compound treatment 0.259 0.0262 0.66 0.217 0.0131 0.62 0.9083 0.9994 3178477 Maybridge4_002267 CCOC(=O)c1sc(SCc2ccccc2)c(c1n3cccc3)S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H02 compound treatment 0.301 0.0683 1.73 0.266 0.0621 2.94 3.2971 0.9679 1259984 Maybridge4_002268 CSc1scc2CCc3cnc(SCC(=O)C(C)(C)C)nc3-c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H03 compound treatment 0.206 -0.0267 -0.68 0.199 -0.00487 -0.23 -0.6409 -0.8972 3063436 Maybridge4_002269 CSc1sc(cc1S(=O)(=O)C(C)C)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H04 compound treatment 0.26 0.0273 0.69 0.242 0.0381 1.8 1.7619 0.9129 3178558 Maybridge4_002270 COC(=O)c1sc(SCCOC(=O)c2ccccc2Cl)c3C(=O)CC(C)(C)Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H05 compound treatment 0.219 -0.0138 -0.35 0.208 0.00413 0.2 -0.1077 -0.2699 3063438 Maybridge4_002271 CSc1sc(C#N)c(C)c1c2ccn(n2)C(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H06 compound treatment 0.225 -0.00775 -0.2 0.248 0.0441 2.09 1.3367 0.6379 3178559 Maybridge4_002272 CSc1sc(C(=O)/C=C/N(C)C)c(c1C#N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H07 compound treatment 0.22 -0.0127 -0.32 0.216 0.0121 0.57 0.1776 0.27 1222048 Maybridge4_002273 CS(=O)c1sc(C(=O)OCc2ccccc2)c3CC(C)(C)CC(=O)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H08 compound treatment 0.219 -0.0138 -0.35 0.218 0.0141 0.67 0.2266 0.3009 3178560 Maybridge4_002274 CSc1sc(c2cc[nH]n2)c(c1C#N)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H09 compound treatment 0.212 -0.0208 -0.52 0.209 0.00513 0.24 -0.1994 -0.3449 3178561 Maybridge4_002275 CC1(C)CC(=O)C=C(SCc2c(Cl)cccc2Cl)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H10 compound treatment 0.257 0.0243 0.61 0.251 0.0471 2.23 2.0091 0.8694 1307156 Maybridge4_002276 CC1(C)CCc2cc(ccc2O1)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H11 compound treatment 0.202 -0.0308 -0.78 0.193 -0.0109 -0.51 -0.913 -0.9798 3063440 Maybridge4_002277 CSc1nnc(c2ccc(s2)S(=O)(=O)n3nc(C)cc3C)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H12 compound treatment 0.197 -0.0357 -0.9 0.194 -0.00987 -0.47 -0.9689 -0.9526 3178562 Maybridge4_002278 CCSc1nccc(n1)c2ccc3OC(C)(C)CCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H13 compound treatment 0.209 -0.0238 -0.6 0.211 0.00713 0.34 -0.1861 -0.2703 3063442 Maybridge4_002279 Cc1csc2sc(c(C)c12)c3ccnc(SCc4ccccc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H14 compound treatment 0.213 -0.0198 -0.5 0.215 0.0111 0.53 0.0191 0.0263 3178563 Maybridge4_002280 CCOC(=O)c1sc(/S(=N/C(=O)Nc2ccccc2Cl)/C)c3C=CCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H15 compound treatment 0.216 -0.0168 -0.42 0.202 -0.00187 -0.09 -0.3618 -0.8365 1505800 Maybridge4_002281 COC(=O)C(CC(C)C)NS(=O)(=O)c1ccc(s1)c2nnc(SC)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H16 compound treatment 0.209 -0.0238 -0.6 0.207 0.00313 0.15 -0.3199 -0.5172 3178564 Maybridge4_002282 FC(F)(F)c1ccc(nc1)S(=O)(=O)CCSc2ncccc2C(=O)NCc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H17 compound treatment 0.236 0.00325 0.08 0.234 0.0301 1.42 1.0654 0.7467 3178565 Maybridge4_002283 Clc1ccc(cc1)C2CC(=O)C=C(SCC(=O)c3ccccc3)S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H18 compound treatment 0.206 -0.0267 -0.68 0.196 -0.00787 -0.37 -0.7412 -0.9603 3063443 Maybridge4_002284 C/C(=N\O)/c1ccc2OCCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H19 compound treatment 0.211 -0.0217 -0.55 0.208 0.00413 0.2 -0.2507 -0.4295 3063445 Maybridge4_002285 CC1(C)CC(=O)c2c(SCC(=O)NN)sc(C#N)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H20 compound treatment 0.204 -0.0288 -0.73 0.196 -0.00787 -0.37 -0.7769 -0.9516 1254429 Maybridge4_002286 Cc1nn(C)c2ncc(C(=O)N)c(Oc3cccnc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H21 compound treatment 0.264 0.0313 0.79 0.285 0.0811 3.84 3.2707 0.8352 3063446 Maybridge4_002287 CCOC(=O)c1sc(SC)c2c1CCCC32SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H22 compound treatment 0.206 -0.0267 -0.68 0.197 -0.00687 -0.32 -0.7078 -0.9435 1921420 Maybridge4_002288 OC(=O)/C=C/1\OC(=O)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H23 mock treatment 0.209 -0.0238 -0.6 0.197 -0.00687 -0.32 -0.6541 -0.9583 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 H24 mock treatment 0.233 2.5E-4 0.01 0.199 -0.00487 -0.23 -0.1582 -0.6874 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I01 compound treatment 0.261 0.0283 0.71 0.219 0.0151 0.72 1.0109 1.0 3178566 Maybridge4_002289 Cc1ccc(cc1)C(=O)OC[C@H]2O[C@@H](C[C@@H]2OC(=O)c3ccc(C)cc3)c4nnc5ncccn45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I02 compound treatment 0.243 0.0103 0.26 0.227 0.0231 1.09 0.9565 0.8511 3178567 Maybridge4_002290 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)Cc2ccc(Cl)cc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I03 compound treatment 0.214 -0.0187 -0.47 0.206 0.00213 0.1 -0.2639 -0.5445 3063447 Maybridge4_002291 CCOC(=O)c1c(C)noc1c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I04 compound treatment 0.205 -0.0278 -0.7 0.182 -0.0219 -1.03 -1.227 -0.9822 3064096 Maybridge4_002292 CSc1sc(NC(=O)N2CCOCC2)c(c1C#N)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I05 compound treatment 0.208 -0.0248 -0.63 0.205 0.00113 0.05 -0.4046 -0.6442 3064097 Maybridge4_002293 CCOC(=O)/C=C/1\NC(=O)CS1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I06 compound treatment 0.201 -0.0318 -0.8 0.196 -0.00787 -0.37 -0.8306 -0.9388 3064098 Maybridge4_002294 CSc1[nH]nc(c1C#N)c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I07 compound treatment 0.214 -0.0187 -0.47 0.203 -8.67E-4 -0.04 -0.3642 -0.7654 3064099 Maybridge4_002295 Fc1ccc(NC(=S)N(CCC#N)CC2CCCO2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I08 compound treatment 0.217 -0.0158 -0.4 0.206 0.00213 0.1 -0.2103 -0.5119 3064100 Maybridge4_002296 CSc1sc(C(=O)O)c(C)c1S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I09 compound treatment 0.211 -0.0217 -0.55 0.202 -0.00187 -0.09 -0.4512 -0.8102 1242964 Maybridge4_002297 Cc1nn(c(NC(=O)c2ccccc2)c1C#N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I10 compound treatment 0.213 -0.0198 -0.5 0.198 -0.00587 -0.28 -0.5492 -0.9615 3064101 Maybridge4_002298 CC(C)(C)S(=O)(=O)/C(=C/Nc1ccccn1)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I11 compound treatment 0.21 -0.0227 -0.58 0.198 -0.00587 -0.28 -0.6028 -0.944 1003716 Maybridge4_002299 Cc1ccc(cc1)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I12 compound treatment 0.208 -0.0248 -0.63 0.202 -0.00187 -0.09 -0.5049 -0.7989 3064102 Maybridge4_002300 COC(=O)c1scc(c1/N=C/N(C)C)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I13 compound treatment 0.32 0.0872 2.21 0.3 0.0961 4.54 4.7733 0.9449 3178568 Maybridge4_002301 COc1cccc(c1)C(=O)/C=c/2\[nH]c(=O)\c(=C/c3cccs3)\s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I14 compound treatment 0.152 -0.0808 -2.04 0.174 -0.0299 -1.41 -2.442 -0.9838 1621333 Maybridge4_002302 Cc1nccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I15 compound treatment 0.229 -0.00375 -0.09 0.205 0.00113 0.05 -0.0292 -0.2677 1156135 Maybridge4_002303 CC(C)(C)c1ccc(cc1)c2n[nH]c(NS(=O)(=O)c3ccccc3)c2Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I16 compound treatment 0.203 -0.0297 -0.75 0.206 0.00213 0.1 -0.4605 -0.6069 3064103 Maybridge4_002304 COC(=O)c1sc(SC)c(C#N)c1c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I17 compound treatment 0.191 -0.0418 -1.06 0.188 -0.0159 -0.75 -1.2768 -0.986 1665125 Maybridge4_002305 O=C(Nc1ccccc1)Nc2ccc(cc2)C3SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I18 compound treatment 0.213 -0.0198 -0.5 0.211 0.00713 0.34 -0.1146 -0.1903 3064104 Maybridge4_002306 O=S(=O)(C(=C1SCCCS1)C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I19 compound treatment 0.211 -0.0217 -0.55 0.204 1.33E-4 0.01 -0.3844 -0.699 3178569 Maybridge4_002307 CSc1nc2cc(C)nn2c(c1C#N)c3ccc(cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I20 compound treatment 0.21 -0.0227 -0.58 0.203 -8.67E-4 -0.04 -0.4357 -0.7556 3178570 Maybridge4_002308 Cc1ccc(cc1)S(=O)(=NC(=O)NC(=O)c2c(Cl)cccc2Cl)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I21 compound treatment 0.194 -0.0388 -0.98 0.189 -0.0149 -0.7 -1.1897 -0.9867 3064105 Maybridge4_002309 CSc1nc(C)nc(N/C=C(\C#N)/S(=O)(=O)c2ccc(C)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I22 compound treatment 0.209 -0.0238 -0.6 0.196 -0.00787 -0.37 -0.6876 -0.9735 1118314 Maybridge4_002310 NNC(=O)c1csc(CS(=O)(=O)Cc2ccco2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I23 mock treatment 0.21 -0.0227 -0.58 0.198 -0.00587 -0.28 -0.6028 -0.944 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 I24 mock treatment 0.246 0.0133 0.33 0.205 0.00113 0.05 0.2748 0.8099 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J01 compound treatment 0.228 -0.00475 -0.12 0.203 -8.67E-4 -0.04 -0.1139 -0.8975 3064106 Maybridge4_002311 CSc1sc(c2n[nH]cc2Br)c3CC(C)(C)CC(=O)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J02 compound treatment 0.21 -0.0227 -0.58 0.207 0.00313 0.15 -0.302 -0.5084 3178571 Maybridge4_002312 CSc1scc2CCc3cnc(SCC(=O)NCC=C)nc3-c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J03 compound treatment 0.211 -0.0217 -0.55 0.203 -8.67E-4 -0.04 -0.4178 -0.7577 3064107 Maybridge4_002313 CSc1sc(C#N)c2CC(CC(=O)c12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J04 compound treatment 0.207 -0.0257 -0.65 0.189 -0.0149 -0.7 -0.9573 -0.9993 3178572 Maybridge4_002314 NC(=S)c1cnn2c(cc(nc12)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J05 compound treatment 0.182 -0.0508 -1.28 0.182 -0.0219 -1.03 -1.6382 -0.9943 3064108 Maybridge4_002315 COC(=O)c1sccc1N/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J06 compound treatment 0.209 -0.0238 -0.6 0.207 0.00313 0.15 -0.3199 -0.5172 3178573 Maybridge4_002316 CCOC(=O)c1sc(SC)c-2c1CCc3conc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J07 compound treatment 0.209 -0.0238 -0.6 0.194 -0.00987 -0.47 -0.7544 -0.9922 3178574 Maybridge4_002317 Cc1nn(Cc2nnc(o2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J08 compound treatment 0.226 -0.00675 -0.17 0.207 0.00313 0.15 -0.0159 -0.0705 3064109 Maybridge4_002318 CCCS(=O)(=O)/C(=C/c1sccc1Oc2ccccc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J09 compound treatment 0.209 -0.0238 -0.6 0.198 -0.00587 -0.28 -0.6207 -0.9384 3178575 Maybridge4_002319 Cc1ccc(cc1)S(=O)(=O)CCSC2=CC(=O)CC(C)(C)S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J10 compound treatment 0.195 -0.0377 -0.95 0.182 -0.0219 -1.03 -1.4058 -0.9992 3064110 Maybridge4_002320 Clc1ccc(cc1)c2ccnc(SCCS(=O)(=O)c3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J11 compound treatment 0.235 0.00225 0.06 0.227 0.0231 1.09 0.8135 0.7429 3178576 Maybridge4_002321 CSc1sc(C(=O)Sc2ccccc2)c-3c1S(=O)(=O)N(C)c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J12 compound treatment 0.208 -0.0248 -0.63 0.196 -0.00787 -0.37 -0.7054 -0.9691 1454764 Maybridge4_002322 CCOC(=O)C1=C(Nc2ccc(OC(=O)C)cc2)C(=O)N(C1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J13 compound treatment 0.211 -0.0217 -0.55 0.212 0.00813 0.38 -0.117 -0.1743 3178577 Maybridge4_002323 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)c4ccccc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J14 compound treatment 0.215 -0.0177 -0.45 0.207 0.00313 0.15 -0.2126 -0.4498 3178578 Maybridge4_002324 CCOC(=O)c1sc(/S(=N/S(=O)(=O)c2cccc(Cl)c2)/C)c3C=CCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J15 compound treatment 0.2 -0.0328 -0.83 0.2 -0.00387 -0.18 -0.7147 -0.8429 3064111 Maybridge4_002325 COc1cccc(NC(=S)N=S(=O)(C)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J16 compound treatment 0.21 -0.0227 -0.58 0.196 -0.00787 -0.37 -0.6697 -0.9777 3178579 Maybridge4_002326 CCCCc1ccc(NC(=O)N=S2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J17 compound treatment 0.23 -0.00275 -0.07 0.245 0.0411 1.94 1.3258 0.6814 3064112 Maybridge4_002327 Cc1nn(Cc2nnc(SCc3c(Cl)cccc3Cl)o2)c(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J18 compound treatment 0.179 -0.0537 -1.36 0.197 -0.00687 -0.32 -1.1905 -0.852 3178580 Maybridge4_002328 C/S(=N/C(=O)Nc1ccc(Cl)cc1)/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J19 compound treatment 0.228 -0.00475 -0.12 0.248 0.0441 2.09 1.3903 0.6653 3064113 Maybridge4_002329 CS(=O)(=NS(=O)(=O)c1cc(cs1)S(=O)(=O)c2ccccc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J20 compound treatment 0.212 -0.0208 -0.52 0.229 0.0251 1.19 0.4692 0.3612 1183286 Maybridge4_002330 CN1c2ccsc2-c3nc(SCc4ccc(Cl)cc4)ncc3S1(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J21 compound treatment 0.205 -0.0278 -0.7 0.192 -0.0119 -0.56 -0.8928 -0.9939 3064114 Maybridge4_002331 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCSc2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J22 compound treatment 0.213 -0.0198 -0.5 0.198 -0.00587 -0.28 -0.5492 -0.9615 3178581 Maybridge4_002332 O=C(CCN1CCC(=N1)c2cccs2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J23 mock treatment 0.213 -0.0198 -0.5 0.191 -0.0129 -0.61 -0.7832 -0.9952 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 J24 mock treatment 0.235 0.00225 0.06 0.198 -0.00587 -0.28 -0.1559 -0.5506 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K01 compound treatment 0.242 0.00925 0.23 0.217 0.0131 0.62 0.6044 0.911 3064115 Maybridge4_002333 C/C(=C\C#N)/Nc1c(C)n(C)n(c2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K02 compound treatment 0.234 0.00125 0.03 0.225 0.0211 1.0 0.7288 0.7291 3178657 Maybridge4_002334 CSc1sc(C(=O)O)c(c1C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K03 compound treatment 0.216 -0.0168 -0.42 0.212 0.00813 0.38 -0.0276 -0.0482 1629094 Maybridge4_002335 NC(=S)NN1C2CSC1CS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K04 compound treatment 0.208 -0.0248 -0.63 0.204 1.33E-4 0.01 -0.438 -0.6999 3178658 Maybridge4_002336 CSc1c(C#N)c(nn1C(=O)c2cccs2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K05 compound treatment 0.212 -0.0208 -0.52 0.208 0.00413 0.2 -0.2328 -0.4158 3178659 Maybridge4_002337 FC(F)(F)c1cccc(c1)S(=O)(=O)N2CCCN3C2c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K06 compound treatment 0.207 -0.0257 -0.65 0.21 0.00613 0.29 -0.2553 -0.3583 3064116 Maybridge4_002338 CSc1nc(/N=C/N(C)C)n2nc(cc2n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K07 compound treatment 0.208 -0.0248 -0.63 0.196 -0.00787 -0.37 -0.7054 -0.9691 3178660 Maybridge4_002339 CN(CCC#N)C(=S)Nc1ccc(F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K08 compound treatment 0.208 -0.0248 -0.63 0.203 -8.67E-4 -0.04 -0.4714 -0.7518 3064117 Maybridge4_002340 COC(=O)c1scc(C#N)c1/N=C/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K09 compound treatment 0.215 -0.0177 -0.45 0.207 0.00313 0.15 -0.2126 -0.4498 1197958 Maybridge4_002341 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K10 compound treatment 0.209 -0.0238 -0.6 0.211 0.00713 0.34 -0.1861 -0.2703 1372972 Maybridge4_002342 COc1ncccc1C(=O)Nc2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K11 compound treatment 0.214 -0.0187 -0.47 0.21 0.00613 0.29 -0.1302 -0.2343 3178661 Maybridge4_002343 CC(=O)Nc1c(Br)c(nn1c2ccccc2)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K12 compound treatment 0.205 -0.0278 -0.7 0.2 -0.00387 -0.18 -0.6254 -0.8625 3064118 Maybridge4_002344 O=S(=O)(/C(=C/c1ccc(\C=C(/C#N)\S(=O)(=O)c2ccccc2)cc1)/C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K13 compound treatment 0.21 -0.0227 -0.58 0.194 -0.00987 -0.47 -0.7365 -0.9946 3178662 Maybridge4_002345 Oc1c2CN(C3CCCCC3)C(=O)c2nc4cc(nn14)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K14 compound treatment 0.211 -0.0217 -0.55 0.196 -0.00787 -0.37 -0.6518 -0.9819 1503351 Maybridge4_002346 CNC(=O)Nc1cccc(c1)c2ccnc(C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K15 compound treatment 0.211 -0.0217 -0.55 0.199 -0.00487 -0.23 -0.5515 -0.9252 3178663 Maybridge4_002347 Clc1ccc(cc1)S(=O)(=O)/C(=C/c2ccccc2Cl)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K16 compound treatment 0.206 -0.0267 -0.68 0.203 -8.67E-4 -0.04 -0.5072 -0.7486 1326810 Maybridge4_002348 CC(C)S(=O)(=O)c1cnc(nc1N)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K17 compound treatment 0.199 -0.0338 -0.85 0.19 -0.0139 -0.66 -1.0669 -0.9915 3064119 Maybridge4_002349 CNC(=O)Nc1ccc(cc1)C2SCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K18 compound treatment 0.222 -0.0107 -0.27 0.231 0.0271 1.28 0.7148 0.5452 1218060 Maybridge4_002350 CCOC(=O)c1cnc2c(csc2c1Sc3ccc(Cl)cc3)S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K19 compound treatment 0.202 -0.0308 -0.78 0.203 -8.67E-4 -0.04 -0.5787 -0.7433 3064120 Maybridge4_002351 CSc1nc2cc(C)nn2c(c3ccco3)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K20 compound treatment 0.22 -0.0127 -0.32 0.266 0.0621 2.94 1.849 0.6257 1209169 Maybridge4_002352 CS(=O)N(C(=O)c1scc(c1C)S(=O)(=O)c2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K21 compound treatment 0.204 -0.0288 -0.73 0.199 -0.00487 -0.23 -0.6767 -0.8875 1134325 Maybridge4_002353 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(c3cccs3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K22 compound treatment 0.26 0.0273 0.69 0.28 0.0761 3.6 3.0321 0.8274 1310626 Maybridge4_002354 CCOC(=O)CSc1sc(C(=O)OCC)c-2c1S(=O)(=O)N(C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K23 mock treatment 0.211 -0.0217 -0.55 0.193 -0.0109 -0.51 -0.7521 -0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 K24 mock treatment 0.243 0.0103 0.26 0.199 -0.00487 -0.23 0.0206 0.0593 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L01 compound treatment 0.259 0.0262 0.66 0.225 0.0211 1.0 1.1757 0.9803 3064121 Maybridge4_002355 CSc1sc(c2ccn(n2)C(=O)Nc3ccccc3)c4CC(C)(C)CC(=O)c14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L02 compound treatment 0.218 -0.0147 -0.37 0.217 0.0131 0.62 0.1753 0.2421 3178664 Maybridge4_002356 CS(=O)(=N/C=C(\C#N)/S(=O)(=O)c1ccc(cn1)C(F)(F)F)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L03 compound treatment 0.212 -0.0208 -0.52 0.206 0.00213 0.1 -0.2996 -0.5609 3064122 Maybridge4_002357 CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L04 compound treatment 0.212 -0.0208 -0.52 0.219 0.0151 0.72 0.1349 0.1521 3178665 Maybridge4_002358 CCOC(=O)c1sc(SCCS(=O)(=O)c2ccc(Cl)cc2)c3C(=O)CCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L05 compound treatment 0.213 -0.0198 -0.5 0.208 0.00413 0.2 -0.2149 -0.4008 1438715 Maybridge4_002359 Cc1c(C=C)c(sc1C(=O)Oc2ccccc2)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L06 compound treatment 0.265 0.0323 0.82 0.265 0.0611 2.89 2.6201 0.8725 3178666 Maybridge4_002360 CC1(C)CC(=O)c2c(SCCOC(=O)c3ccccc3Cl)sc(C#N)c2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L07 compound treatment 0.215 -0.0177 -0.45 0.204 1.33E-4 0.01 -0.3129 -0.6971 3064123 Maybridge4_002361 Cc1nn(Cc2nc(cs2)C(C)(C)C)c(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L08 compound treatment 0.211 -0.0217 -0.55 0.201 -0.00287 -0.14 -0.4847 -0.8558 1009905 Maybridge4_002362 CC(=O)Nc1ccc(Br)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L09 compound treatment 0.215 -0.0177 -0.45 0.209 0.00513 0.24 -0.1457 -0.2857 3178667 Maybridge4_002363 CSc1sc(c2CCCC(=O)c12)c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L10 compound treatment 0.208 -0.0248 -0.63 0.2 -0.00387 -0.18 -0.5717 -0.877 3064124 Maybridge4_002364 O=S1(=O)CC=C(C1)Sc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L11 compound treatment 0.208 -0.0248 -0.63 0.199 -0.00487 -0.23 -0.6052 -0.9077 3178668 Maybridge4_002365 Cc1cc(C)n(CCS(=O)(=O)c2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L12 compound treatment 0.189 -0.0437 -1.11 0.185 -0.0189 -0.89 -1.4128 -0.9943 3064125 Maybridge4_002366 Clc1ccc(cc1)C(=O)Nc2cc(cs2)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L13 compound treatment 0.252 0.0193 0.49 0.242 0.0381 1.8 1.6188 0.867 3178669 Maybridge4_002367 Cc1csc2sc(c(C)c12)c3ccnc(SCC(=O)NCc4ccccc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L14 compound treatment 0.201 -0.0318 -0.8 0.2 -0.00387 -0.18 -0.6969 -0.8465 1344584 Maybridge4_002368 COC(=O)c1c(C)n2CSCc2c1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L15 compound treatment 0.229 -0.00375 -0.09 0.225 0.0211 1.0 0.6394 0.6371 3178670 Maybridge4_002369 CN(C)/C=C/C(=O)c1ccsc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L16 compound treatment 0.215 -0.0177 -0.45 0.218 0.0141 0.67 0.1551 0.1927 1542795 Maybridge4_002370 CCCCc1ccc(NC(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L17 compound treatment 0.221 -0.0118 -0.3 0.224 0.0201 0.95 0.4629 0.4643 1463535 Maybridge4_002371 CN1c2sc(C)c(C)c2C(=C(C(=O)Nc3ccc(Cl)cc3)S1(=O)=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L18 compound treatment 0.201 -0.0318 -0.8 0.212 0.00813 0.38 -0.2957 -0.3323 1537505 Maybridge4_002372 Cc1occc1C(=O)C(=C(NCc2cccnc2)NCc3cccnc3)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L19 compound treatment 0.211 -0.0217 -0.55 0.2 -0.00387 -0.18 -0.5181 -0.8941 3064207 Maybridge4_002373 CS(=O)(=O)c1cc2cc(Cl)ccc2oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L20 compound treatment 0.189 -0.0437 -1.11 0.212 0.00813 0.38 -0.5103 -0.4357 3064208 Maybridge4_002374 FC(F)(F)c1ccc(SC(=O)c2csc(n2)C3COc4ccccc4O3)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L21 compound treatment 0.199 -0.0338 -0.85 0.192 -0.0119 -0.56 -1.0 -0.9793 3064209 Maybridge4_002375 CN(C)/C=N/C(=O)c1sc(c2C=CCCc12)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L22 compound treatment 0.211 -0.0217 -0.55 0.2 -0.00387 -0.18 -0.5181 -0.8941 1320320 Maybridge4_002376 O=C(C1Cc2ccccc2C1)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L23 mock treatment 0.211 -0.0217 -0.55 0.2 -0.00387 -0.18 -0.5181 -0.8941 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 L24 mock treatment 0.235 0.00225 0.06 0.209 0.00513 0.24 0.2118 0.8498 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M01 compound treatment 0.252 0.0193 0.49 0.222 0.0181 0.86 0.9503 0.964 3064210 Maybridge4_002377 OC(=O)c1ccc2ccccc2c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M02 compound treatment 0.24 0.00725 0.18 0.216 0.0121 0.57 0.5352 0.8888 3064211 Maybridge4_002378 Clc1ccc(cc1)S(=O)(=O)/C(=C/Nc2cccc(Cl)c2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M03 compound treatment 0.212 -0.0208 -0.52 0.206 0.00213 0.1 -0.2996 -0.5609 3178671 Maybridge4_002379 COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M04 compound treatment 0.235 0.00225 0.06 0.217 0.0131 0.62 0.4792 0.7687 3178672 Maybridge4_002380 CCOC(=O)/C(=C\Nc1ccc(F)c(Cl)c1)/S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M05 compound treatment 0.164 -0.0688 -1.74 0.162 -0.0419 -1.98 -2.6286 -0.9979 3064212 Maybridge4_002381 Clc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M06 compound treatment 0.214 -0.0187 -0.47 0.204 1.33E-4 0.01 -0.3307 -0.6976 3064213 Maybridge4_002382 NNC(=O)CS(=O)(=O)c1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M07 compound treatment 0.211 -0.0217 -0.55 0.213 0.00913 0.43 -0.0835 -0.1195 3178673 Maybridge4_002383 Cc1cc(C)cc(NC(=S)Nc2cc(C)cc(C)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M08 compound treatment 0.222 -0.0107 -0.27 0.205 0.00113 0.05 -0.1543 -0.557 3178674 Maybridge4_002384 Clc1ccc(SCC(=O)Nc2cscc2S(=O)(=O)c3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M09 compound treatment 0.218 -0.0147 -0.37 0.211 0.00713 0.34 -0.0252 -0.0502 1165743 Maybridge4_002385 CCN(CCS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M10 compound treatment 0.227 -0.00575 -0.15 0.219 0.0151 0.72 0.4031 0.5521 3178675 Maybridge4_002386 Clc1ccccc1NC(=S)Nc2cscc2S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M11 compound treatment 0.187 -0.0457 -1.16 0.19 -0.0139 -0.66 -1.2814 -0.9638 1302916 Maybridge4_002387 CC(C)(C)n1nc(cc1NC(=O)Nc2ccccc2)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M12 compound treatment 0.226 -0.00675 -0.17 0.212 0.00813 0.38 0.1512 0.3594 3178676 Maybridge4_002388 COC(=O)c1sc(SC)c(c1C)c2ccn(n2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M13 compound treatment 0.209 -0.0238 -0.6 0.199 -0.00487 -0.23 -0.5873 -0.9133 3064215 Maybridge4_002389 COc1c(Cl)scc1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M14 compound treatment 0.201 -0.0318 -0.8 0.196 -0.00787 -0.37 -0.8306 -0.9388 3178677 Maybridge4_002390 CC(C)S(=O)(=O)c1csc(C(=O)NN)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M15 compound treatment 0.197 -0.0357 -0.9 0.197 -0.00687 -0.32 -0.8687 -0.9045 1619049 Maybridge4_002391 CC(C)(C)c1ccc(cc1)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M16 compound treatment 0.201 -0.0318 -0.8 0.198 -0.00587 -0.28 -0.7637 -0.8992 3178678 Maybridge4_002392 CSc1sc(C(=O)O)c(I)c1S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M17 compound treatment 0.254 0.0213 0.54 0.245 0.0411 1.94 1.7549 0.8699 3178679 Maybridge4_002393 CC(C)(C)c1ccc(cc1)C(=O)C(=C2SCCCS2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M18 compound treatment 0.206 -0.0267 -0.68 0.194 -0.00987 -0.47 -0.808 -0.9835 3064216 Maybridge4_002394 CS(=O)(=NC(=O)Nc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M19 compound treatment 0.209 -0.0238 -0.6 0.212 0.00813 0.38 -0.1527 -0.2142 3178680 Maybridge4_002395 CSc1nc2cc(C)nn2c(c1C#N)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M20 compound treatment 0.201 -0.0318 -0.8 0.199 -0.00487 -0.23 -0.7303 -0.8746 1447748 Maybridge4_002396 Clc1ccccc1c2csc(CS(=O)(=O)c3cccs3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M21 compound treatment 0.214 -0.0187 -0.47 0.221 0.0171 0.81 0.2375 0.2531 3178681 Maybridge4_002397 CSc1nc(N)n2nc(cc2n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M22 compound treatment 0.224 -0.00875 -0.22 0.212 0.00813 0.38 0.1154 0.2603 3178753 Maybridge4_002398 CN(C)/C=C/C(=O)c1sc(SCc2ccc(Cl)cc2)c3C(=O)CC(C)(C)Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M23 mock treatment 0.204 -0.0288 -0.73 0.197 -0.00687 -0.32 -0.7435 -0.934 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 M24 mock treatment 0.245 0.0123 0.31 0.214 0.0101 0.48 0.5577 0.9777 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N01 compound treatment 0.293 0.0602 1.52 0.257 0.0531 2.51 2.8532 0.9713 3064217 Maybridge4_002399 CCOC(=O)c1sc2sc(C(=O)OCC)c(c3ccc(Cl)cc3)c2c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N02 compound treatment 0.208 -0.0248 -0.63 0.205 0.00113 0.05 -0.4046 -0.6442 3064244 Maybridge4_002400 CCOC(=O)NS(=O)(=O)c1ccc(s1)c2cc(n(C)n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N03 compound treatment 0.211 -0.0217 -0.55 0.205 0.00113 0.05 -0.351 -0.6352 3064245 Maybridge4_002401 CSc1scc2CC(C)(C)CC(=O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N04 compound treatment 0.207 -0.0257 -0.65 0.204 1.33E-4 0.01 -0.4559 -0.7002 3064246 Maybridge4_002402 CC1(C)CCc2cc(ccc2O1)C3SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N05 compound treatment 0.202 -0.0308 -0.78 0.2 -0.00387 -0.18 -0.679 -0.8502 3064248 Maybridge4_002403 Cc1nn(CC(=S)N)c(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N06 compound treatment 0.216 -0.0168 -0.42 0.202 -0.00187 -0.09 -0.3618 -0.8365 1138975 Maybridge4_002404 CC(C)S(=O)(=O)c1cscc1N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N07 compound treatment 0.233 2.5E-4 0.01 0.244 0.0401 1.9 1.346 0.7095 3064249 Maybridge4_002405 Fc1cccc(NC(=S)N(CCS(=O)(=O)c2ccc(Cl)cc2)Cc3cccs3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N08 compound treatment 0.233 2.5E-4 0.01 0.205 0.00113 0.05 0.0424 0.7851 3064250 Maybridge4_002406 Clc1ccc(C(=O)C2C(=O)CCC(C2=O)c3ccccc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N09 compound treatment 0.212 -0.0208 -0.52 0.201 -0.00287 -0.14 -0.4668 -0.8615 3064251 Maybridge4_002407 CSc1sc(c2CC(C)(C)CC(=O)c12)c3ccnc(SCC(=O)C(C)(C)C)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N10 compound treatment 0.212 -0.0208 -0.52 0.199 -0.00487 -0.23 -0.5336 -0.9316 1318871 Maybridge4_002408 Cn1ccnc1SCCS(=O)(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N11 compound treatment 0.201 -0.0318 -0.8 0.214 0.0101 0.48 -0.2289 -0.2449 1250473 Maybridge4_002409 CCOC(=O)c1sc(SCc2ccccc2)c3c1-c4sccc4N(C)S3(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N12 compound treatment 0.21 -0.0227 -0.58 0.204 1.33E-4 0.01 -0.4023 -0.6993 3064253 Maybridge4_002410 FC(F)(F)c1cc(cc(c1)S(=O)(=O)/N=S\2/CCC3(C2)OCCO3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N13 compound treatment 0.212 -0.0208 -0.52 0.205 0.00113 0.05 -0.3331 -0.6316 1662782 Maybridge4_002411 CSc1sc(c2nc(cs2)C(C)(C)C)c3CCCC(=O)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N14 compound treatment 0.206 -0.0267 -0.68 0.205 0.00113 0.05 -0.4403 -0.6491 1607185 Maybridge4_002412 Clc1ccc(cc1)C(=O)N=S2CCN(CC2)C(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N15 compound treatment 0.235 0.00225 0.06 0.219 0.0151 0.72 0.5461 0.7609 3178754 Maybridge4_002413 COC(=O)C1=C(CSC1)Nc2ccc(OC(=O)c3cccc(c3)C(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N16 compound treatment 0.235 0.00225 0.06 0.23 0.0261 1.24 0.9138 0.7389 1495489 Maybridge4_002414 Clc1ccc(OC(=O)c2cccnc2SCCS(=O)(=O)c3ccccc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N17 compound treatment 0.212 -0.0208 -0.52 0.203 -8.67E-4 -0.04 -0.3999 -0.76 3178755 Maybridge4_002415 CSc1sc(C(=O)NN)c2CCC=Cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N18 compound treatment 0.215 -0.0177 -0.45 0.221 0.0171 0.81 0.2554 0.2758 3178756 Maybridge4_002416 CS(=O)(=NS(=O)(=O)c1cccs1)c2ccc(OC(=O)c3ccc(Cl)cc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N19 compound treatment 0.2 -0.0328 -0.83 0.194 -0.00987 -0.47 -0.9153 -0.9631 3064254 Maybridge4_002417 CS(=O)(=O)/C(=C/Nc1cnccn1)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N20 compound treatment 0.257 0.0243 0.61 0.263 0.0591 2.8 2.4102 0.8422 1627111 Maybridge4_002418 O=C(SCc1cccs1)c2csc(n2)C3COc4ccccc4O3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N21 compound treatment 0.206 -0.0267 -0.68 0.198 -0.00587 -0.28 -0.6743 -0.9225 3064255 Maybridge4_002419 FC(F)(F)Oc1ccc(cc1)S(=O)(=O)CCN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N22 compound treatment 0.23 -0.00275 -0.07 0.227 0.0231 1.09 0.7241 0.6608 3178757 Maybridge4_002420 Clc1ccc(cc1)c2cc(NC(=O)C3Cc4ccccc4C3)[nH]n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N23 mock treatment 0.218 -0.0147 -0.37 0.195 -0.00887 -0.42 -0.5601 -0.9983 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 N24 mock treatment 0.243 0.0103 0.26 0.223 0.0191 0.9 0.8228 0.8745 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O01 compound treatment 0.274 0.0413 1.04 0.271 0.0671 3.17 2.9815 0.8925 1259648 Maybridge4_002421 COc1ccc(NC(=O)C(C(=O)Nc2ccc(OC)cc2)C3(CC4CC5CC(C4)C3)C5)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O02 compound treatment 0.226 -0.00675 -0.17 0.225 0.0211 1.0 0.5858 0.5779 3064256 Maybridge4_002422 FC(F)(F)c1cc(N/C=C(\C#N)/S(=O)(=O)c2ccccn2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O03 compound treatment 0.206 -0.0267 -0.68 0.199 -0.00487 -0.23 -0.6409 -0.8972 1743228 Maybridge4_002423 Cc1ccc(Nc2cc(O)nn2C)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O04 compound treatment 0.269 0.0362 0.92 0.281 0.0771 3.65 3.2264 0.8581 3064257 Maybridge4_002424 CCn1c(S)nc2ccccc2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O05 compound treatment 0.241 0.00825 0.21 0.226 0.0221 1.05 0.8873 0.8317 3178758 Maybridge4_002425 Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O06 compound treatment 0.206 -0.0267 -0.68 0.191 -0.0129 -0.61 -0.9083 -0.9986 3064258 Maybridge4_002426 CS/C(=C(\C#N)/C(=O)C1CC1)/N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O07 compound treatment 0.215 -0.0177 -0.45 0.204 1.33E-4 0.01 -0.3129 -0.6971 1286597 Maybridge4_002427 O=S(=O)(CCN1CCSCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O08 compound treatment 0.217 -0.0158 -0.4 0.205 0.00113 0.05 -0.2437 -0.6065 3064259 Maybridge4_002428 Clc1ccccc1C(=O)Nc2cscc2S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O09 compound treatment 0.226 -0.00675 -0.17 0.202 -0.00187 -0.09 -0.1831 -0.9529 3178759 Maybridge4_002429 O=S(=O)(CCSc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O10 compound treatment 0.252 0.0193 0.49 0.23 0.0261 1.24 1.2177 0.9171 1558086 Maybridge4_002430 COC(=O)C1=C(CSC1)Nc2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O11 compound treatment 0.214 -0.0187 -0.47 0.214 0.0101 0.48 0.0035 0.0052 3064260 Maybridge4_002431 Cc1cc(C)n2nc(cc2n1)c3ccc(cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O12 compound treatment 0.239 0.00625 0.16 0.219 0.0151 0.72 0.6176 0.843 3178760 Maybridge4_002432 CC(C)S(=O)(=O)c1csc(C(=O)OCC(=O)c2ccc(Cl)cc2)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O13 compound treatment 0.215 -0.0177 -0.45 0.205 0.00113 0.05 -0.2794 -0.6183 3064262 Maybridge4_002433 Clc1ccc(cc1)S(=O)(=O)/C(=C/N2CCCCC2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O14 compound treatment 0.21 -0.0227 -0.58 0.203 -8.67E-4 -0.04 -0.4357 -0.7556 3178761 Maybridge4_002434 Fc1ccc(NC(=O)c2cccnc2Sc3cccs3)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O15 compound treatment 0.221 -0.0118 -0.3 0.213 0.00913 0.43 0.0952 0.1817 3064263 Maybridge4_002435 Nc1nc(Sc2ccc(Cl)cc2)c(C#N)c(c1C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O16 compound treatment 0.213 -0.0198 -0.5 0.194 -0.00987 -0.47 -0.6829 -0.9994 3178762 Maybridge4_002436 CSc1scc(c1C#N)c2cc(Cl)cc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O17 compound treatment 0.227 -0.00575 -0.15 0.208 0.00413 0.2 0.0354 0.1452 3064280 Maybridge4_002437 O=C(C(=C1SCCCS1)C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O18 compound treatment 0.226 -0.00675 -0.17 0.233 0.0291 1.38 0.8532 0.6148 3064281 Maybridge4_002438 CN(/N=C(\C#N)/C(=O)C1CC1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O19 compound treatment 0.223 -0.00975 -0.25 0.214 0.0101 0.48 0.1644 0.3052 1358615 Maybridge4_002439 COCc1cc(OC(=O)N(C)C)nc2n(C)nc(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O20 compound treatment 0.193 -0.0398 -1.0 0.196 -0.00787 -0.37 -0.9736 -0.9086 1379175 Maybridge4_002440 Cn1ccc(n1)c2cccc(NC(=O)Nc3ccccc3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O21 compound treatment 0.234 0.00125 0.03 0.254 0.0501 2.37 1.6982 0.7165 3064282 Maybridge4_002441 CSc1c(C#N)c(nn1CNC(=O)Nc2ccccc2C(F)(F)F)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O22 compound treatment 0.225 -0.00775 -0.2 0.22 0.0161 0.76 0.4007 0.5089 3064283 Maybridge4_002442 CCOC(=O)c1sc(SCc2c(Cl)cccc2Cl)c(c1N)S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O23 mock treatment 0.217 -0.0158 -0.4 0.193 -0.0109 -0.51 -0.6448 -0.9921 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 O24 mock treatment 0.256 0.0233 0.59 0.22 0.0161 0.76 0.9549 0.9917 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P01 compound treatment 0.268 0.0352 0.89 0.276 0.0721 3.41 3.0414 0.8629 3064285 Maybridge4_002443 Nc1c(C#N)sc2sc(C#N)c(c3ccco3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P02 compound treatment 0.244 0.0113 0.28 0.258 0.0541 2.56 2.0107 0.7809 3064286 Maybridge4_002444 CC(C)(C)c1ncc(c(N)n1)S(=O)(=O)c2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P03 compound treatment 0.254 0.0213 0.54 0.261 0.0571 2.7 2.2897 0.8315 3178763 Maybridge4_002445 CCOC(=O)c1sc(SC)c2C(=O)CC(Cc12)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P04 compound treatment 0.25 0.0173 0.44 0.256 0.0521 2.46 2.0511 0.8195 3178764 Maybridge4_002446 CCOC(=O)c1sc(Sc2ccc(cn2)C(F)(F)F)c3C(=O)CC(C)(C)Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P05 compound treatment 0.24 0.00725 0.18 0.259 0.0551 2.61 1.9726 0.755 1299033 Maybridge4_002447 CS(=O)(=O)c1sc(C(=O)O)c2CCC=Cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P06 compound treatment 0.218 -0.0147 -0.37 0.255 0.0511 2.42 1.4456 0.591 1436320 Maybridge4_002448 Cc1cc(C)n(n1)c2ncc(c(N)n2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P07 compound treatment 0.298 0.0653 1.65 0.278 0.0741 3.5 3.6446 0.9409 3178765 Maybridge4_002449 CSc1scc2CCc3cn(nc3-c12)C(=O)c4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P08 compound treatment 0.262 0.0293 0.74 0.227 0.0231 1.09 1.2962 0.9819 3178766 Maybridge4_002450 CS(=O)(=NC(=O)NC(=O)c1ccc(Cl)cc1)c2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P09 compound treatment 0.229 -0.00375 -0.09 0.244 0.0401 1.9 1.2745 0.6709 3064288 Maybridge4_002451 O=S(=O)(N1CCCCC1)c2ccc(s2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P10 compound treatment 0.252 0.0193 0.49 0.248 0.0441 2.09 1.8194 0.8493 3064289 Maybridge4_002452 COC(=O)c1cnc(S)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P11 compound treatment 0.223 -0.00975 -0.25 0.25 0.0461 2.18 1.3678 0.6232 3178767 Maybridge4_002453 FC(F)(F)c1cc(NC(=S)NC(=O)Oc2ccccc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P12 compound treatment 0.258 0.0253 0.64 0.255 0.0511 2.42 2.1607 0.8642 3064290 Maybridge4_002454 Cc1ccc(SCC(=O)c2ccc(CC(=O)O)s2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P13 compound treatment 0.249 0.0163 0.41 0.226 0.0221 1.05 1.0304 0.9166 3178768 Maybridge4_002455 CS(=O)(=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P14 compound treatment 0.26 0.0273 0.69 0.254 0.0501 2.37 2.163 0.8764 3064291 Maybridge4_002456 CN(C)/C=C/C(=O)c1ccc2OCCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P15 compound treatment 0.267 0.0343 0.87 0.274 0.0701 3.32 2.9567 0.8628 3178769 Maybridge4_002457 Cc1cc2ncc(c(C)n2n1)c3ccnc(SCc4c(Cl)cccc4Cl)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P16 compound treatment 0.249 0.0163 0.41 0.26 0.0561 2.65 2.1669 0.807 3064292 Maybridge4_002458 CS(=O)(=O)CCSc1ncccc1C(=O)NCc2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P17 compound treatment 0.236 0.00325 0.08 0.229 0.0251 1.19 0.8982 0.7542 1476633 Maybridge4_002459 CCOC(=O)c1sc(N2CCCCC2)c3C(=O)CC(C)(C)Cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P18 compound treatment 0.267 0.0343 0.87 0.269 0.0651 3.08 2.7895 0.8721 3064293 Maybridge4_002460 OC(=O)C1Cc2ccccc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P19 compound treatment 0.241 0.00825 0.21 0.254 0.0501 2.37 1.8233 0.7664 3178770 Maybridge4_002461 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/Nc2cnccn2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P20 compound treatment 0.305 0.0722 1.83 0.338 0.134 6.34 5.7754 0.8752 1356891 Maybridge4_002462 CCOC(=O)CC1Sc2ccccc2N=C1SCC(=O)Nc3ccc(Cl)cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P21 compound treatment 0.24 0.00725 0.18 0.267 0.0631 2.98 2.24 0.7491 3064294 Maybridge4_002463 Clc1ccc(Sc2ccc(s2)c3ccccn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P22 compound treatment 0.23 -0.00275 -0.07 0.232 0.0281 1.33 0.8913 0.6692 1623679 Maybridge4_002464 Cc1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P23 mock treatment 0.264 0.0313 0.79 0.235 0.0311 1.47 1.5994 0.9575 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2055 P24 mock treatment 0.258 0.0253 0.64 0.258 0.0541 2.56 2.2609 0.8572 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A01 compound treatment 0.249 0.0423 1.07 0.252 0.0411 1.94 2.1307 0.9604 3178771 Maybridge4_002465 FC(F)(F)c1ccc(NC(=O)c2ccc3OCCc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A02 compound treatment 0.265 0.0583 1.47 0.243 0.0321 1.52 2.1159 0.9999 3178772 Maybridge4_002466 COc1cc(nc2ccc(C)c(NC(=O)Nc3ccc(OC(F)(F)F)cc3)c12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A03 compound treatment 0.23 0.0233 0.59 0.239 0.0281 1.33 1.3565 0.9331 1345781 Maybridge4_002467 O=C1N(CC2COc3ccccc3O2)C(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A04 compound treatment 0.233 0.0263 0.67 0.226 0.0151 0.71 0.9755 0.9994 1377469 Maybridge4_002468 CN(C)CC#Cc1cncc(c1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A05 compound treatment 0.227 0.0203 0.51 0.263 0.0521 2.46 2.1051 0.8365 1734397 Maybridge4_002469 Brc1cc2CCOc2c(c1)C(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A06 compound treatment 0.225 0.0183 0.46 0.217 0.00611 0.29 0.5317 0.9742 3178773 Maybridge4_002470 FC(F)(F)c1ccc2cc(CSc3ccc(Cl)cc3)ccc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A07 compound treatment 0.257 0.0503 1.27 0.256 0.0451 2.13 2.4074 0.9695 3064295 Maybridge4_002471 COc1ccc(OC(=O)c2csc(COc3ccc4nonc4c3)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A08 compound treatment 0.233 0.0263 0.67 0.231 0.0201 0.95 1.1427 0.9848 1124957 Maybridge4_002472 Fc1ccc(cc1)S(=O)(=O)CCN2CCC(CC2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A09 compound treatment 0.244 0.0373 0.94 0.275 0.0641 3.03 2.8101 0.8853 3064326 Maybridge4_002473 Cc1nn(Cc2ccc(o2)C(=O)Sc3ccc(cn3)C(F)(F)F)c(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A10 compound treatment 0.243 0.0363 0.92 0.236 0.0251 1.19 1.4886 0.9919 1618157 Maybridge4_002474 CCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A11 compound treatment 0.249 0.0423 1.07 0.235 0.0241 1.14 1.5624 0.9995 1711585 Maybridge4_002475 CCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)n(C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A12 compound treatment 0.232 0.0253 0.64 0.22 0.00911 0.43 0.7571 0.9814 3064327 Maybridge4_002476 FC(F)(F)c1cc(N2CCN(CC2)C(=O)c3cccs3)c4ccccc4n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A13 compound treatment 0.232 0.0253 0.64 0.223 0.0121 0.57 0.8574 0.9985 3064329 Maybridge4_002477 Cc1ccc(cc1)S(=O)(=O)NCCSc2cc(nc3ccccc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A14 compound treatment 0.262 0.0553 1.4 0.257 0.0461 2.18 2.5302 0.977 3064330 Maybridge4_002478 Clc1ccc(NC(=O)OCC#Cc2ccc(C#N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A15 compound treatment 0.269 0.0623 1.58 0.26 0.0491 2.32 2.7557 0.9822 3064331 Maybridge4_002479 COC(=O)c1scc2c(SCc3ccccc3)cc(nc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A16 compound treatment 0.229 0.0223 0.56 0.242 0.0311 1.47 1.4389 0.9134 3178850 Maybridge4_002480 CCCNC(=O)Nc1ccc(OC(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A17 compound treatment 0.256 0.0493 1.25 0.223 0.0121 0.57 1.2864 0.9377 1220133 Maybridge4_002481 COC(=O)c1sccc1n2cc(C#N)c(=O)n(C)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A18 compound treatment 0.256 0.0493 1.25 0.236 0.0251 1.19 1.721 0.9997 1288518 Maybridge4_002482 O=c1[nH]nc(CSc2ccccn2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A19 compound treatment 0.207 3.12E-4 0.01 0.238 0.0271 1.28 0.9118 0.7115 1196923 Maybridge4_002483 Cn1c(=O)c(cn(c2ccccc2)c1=O)C(=S)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A20 compound treatment 0.209 0.00231 0.06 0.259 0.0481 2.27 1.6496 0.725 3178851 Maybridge4_002484 COc1ccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A21 compound treatment 0.218 0.0113 0.29 0.197 -0.0139 -0.66 -0.262 -0.3659 1562266 Maybridge4_002485 Clc1ccccc1C(=O)CSC2=NCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A22 compound treatment 0.216 0.00931 0.24 0.228 0.0171 0.81 0.7385 0.8765 3064332 Maybridge4_002486 FC(F)(F)c1cc(Oc2ccc(Cl)cc2)c3cc(Cl)ccc3n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A23 mock treatment 0.225 0.0183 0.46 0.26 0.0491 2.32 1.969 0.8317 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 A24 mock treatment 0.26 0.0533 1.35 0.256 0.0451 2.13 2.461 0.9755 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B01 compound treatment 0.247 0.0403 1.02 0.26 0.0491 2.32 2.3623 0.9317 1234192 Maybridge4_002487 Cc1nc(ncc1S(=O)(=O)c2ccc(Cl)cc2)C3COc4ccccc4O3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B02 compound treatment 0.233 0.0263 0.67 0.206 -0.00489 -0.23 0.307 0.4359 3064333 Maybridge4_002488 COC(=O)c1cc2cc(Br)ccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B03 compound treatment 0.235 0.0283 0.72 0.248 0.0371 1.75 1.7467 0.9218 1523364 Maybridge4_002489 Cc1ccccc1NC(=O)NCCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B04 compound treatment 0.221 0.0143 0.36 0.22 0.00911 0.43 0.5604 0.9962 3064334 Maybridge4_002490 Cc1c(sc2ccc(Cl)cc12)C(=O)COC(=O)c3ccccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B05 compound treatment 0.207 3.12E-4 0.01 0.212 0.00111 0.05 0.0427 0.8044 3178852 Maybridge4_002491 Cc1cccc(C)c1NC(=O)N(Cc2ccccc2)C(=O)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B06 compound treatment 0.245 0.0383 0.97 0.244 0.0331 1.57 1.7918 0.9734 3064335 Maybridge4_002492 Cc1c(sc2ccccc12)c3ccnn3C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B07 compound treatment 0.199 -0.00769 -0.19 0.211 1.11E-4 0.01 -0.1337 -0.6877 1235231 Maybridge4_002493 COC(=O)c1ccc(CN(C(=O)C)C(=O)Nc2ccc(cc2C)C(=O)OC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B08 compound treatment 0.207 3.12E-4 0.01 0.214 0.00311 0.15 0.1096 0.744 3178853 Maybridge4_002494 Clc1ccccc1NC(=S)N2CCOC2c3c[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B09 compound treatment 0.211 0.00431 0.11 0.212 0.00111 0.05 0.1142 0.9439 3064336 Maybridge4_002495 C=CCn1c(SCc2ccccc2)nnc1c3ccc4ncccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B10 compound treatment 0.204 -0.00269 -0.07 0.201 -0.00989 -0.47 -0.3786 -0.8015 3064337 Maybridge4_002496 O=C(CCSc1ccccc1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B11 compound treatment 0.228 0.0213 0.54 0.224 0.0131 0.62 0.8193 0.9976 3178854 Maybridge4_002497 CC(C)n1c(nc2cc(ccc12)C(=O)Nc3ccc(Cl)cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B12 compound treatment 0.219 0.0123 0.31 0.213 0.00211 0.1 0.2907 0.8892 1241391 Maybridge4_002498 Clc1cccc(NC(=O)OC2CCCCc3cccnc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B13 compound treatment 0.242 0.0353 0.89 0.241 0.0301 1.42 1.6378 0.9747 1376937 Maybridge4_002499 CCc1ccc2[nH]c(cc2c1)C(=O)NCCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B14 compound treatment 0.215 0.00831 0.21 0.213 0.00211 0.1 0.2192 0.9421 3178855 Maybridge4_002500 FC(F)(F)COc1ccc(Sc2ncccn2)c(OCC(F)(F)F)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B15 compound treatment 0.185 -0.0217 -0.55 0.211 1.11E-4 0.01 -0.384 -0.7003 1581778 Maybridge4_002501 Clc1ccc(cc1)c2ccc(s2)C(=O)NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B16 compound treatment 0.204 -0.00269 -0.07 0.217 0.00611 0.29 0.1562 0.5264 1626834 Maybridge4_002502 C(N1CCC(=N1)c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B17 compound treatment 0.232 0.0253 0.64 0.272 0.0611 2.89 2.4953 0.8433 3064338 Maybridge4_002503 O=C(NC(=S)NCc1ccccc1)/C=C/c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B18 compound treatment 0.219 0.0123 0.31 0.217 0.00611 0.29 0.4244 0.9993 3178856 Maybridge4_002504 OCCn1nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B19 compound treatment 0.223 0.0163 0.41 0.224 0.0131 0.62 0.7299 0.9804 1406037 Maybridge4_002505 COc1ccc(cc1)c2csc(n2)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B20 compound treatment 0.205 -0.00169 -0.04 0.206 -0.00489 -0.23 -0.1936 -0.8237 1528457 Maybridge4_002506 COc1ccc(cc1)c2nn(CCC#N)c(=O)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B21 compound treatment 0.233 0.0263 0.67 0.231 0.0201 0.95 1.1427 0.9848 3064339 Maybridge4_002507 Cc1ccc(CC(=O)c2cccnc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B22 compound treatment 0.206 -6.88E-4 -0.02 0.21 -8.89E-4 -0.04 -0.042 -0.9237 3178857 Maybridge4_002508 CCOC(=O)NC(=S)N1C(C)CCCC1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B23 mock treatment 0.195 -0.0117 -0.3 0.201 -0.00989 -0.47 -0.5395 -0.9755 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 B24 mock treatment 0.22 0.0133 0.34 0.251 0.0401 1.9 1.5788 0.8198 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C01 compound treatment 0.21 0.00331 0.08 0.208 -0.00289 -0.14 -0.0373 -0.2331 3178858 Maybridge4_002509 Cn1c(S)nnc1C2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C02 compound treatment 0.195 -0.0117 -0.3 0.198 -0.0129 -0.61 -0.6398 -0.9448 3064341 Maybridge4_002510 CCOC(=O)c1cncc(C#CCOC(=O)Nc2cc(Cl)cc(Cl)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C03 compound treatment 0.203 -0.00369 -0.09 0.202 -0.00889 -0.42 -0.3631 -0.8435 1514783 Maybridge4_002511 Clc1ccc(cc1)C(=O)NCC2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C04 compound treatment 0.256 0.0493 1.25 0.242 0.0311 1.47 1.9216 0.9966 3064342 Maybridge4_002512 CSc1nn(cc1c2nc(cs2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C05 compound treatment 0.193 -0.0137 -0.35 0.198 -0.0129 -0.61 -0.6755 -0.9641 3064366 Maybridge4_002513 COc1cccn(CC(=O)NN)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C06 compound treatment 0.206 -6.88E-4 -0.02 0.196 -0.0149 -0.7 -0.51 -0.7243 3064367 Maybridge4_002514 Clc1ccc(Cl)c(c1)S(=O)(=O)n2ccc(n2)c3ccc(Br)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C07 compound treatment 0.22 0.0133 0.34 0.218 0.00711 0.34 0.4757 1.0 1600605 Maybridge4_002515 Clc1ccc(NC(=O)c2csc(COc3ccc4nonc4c3)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C08 compound treatment 0.197 -0.00969 -0.24 0.205 -0.00589 -0.28 -0.37 -0.998 1505462 Maybridge4_002516 Cc1ccc(cc1)S(=O)(=O)CCN2CCC(CC2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C09 compound treatment 0.184 -0.0227 -0.57 0.198 -0.0129 -0.61 -0.8364 -0.9995 3064368 Maybridge4_002517 CSc1nc2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C10 compound treatment 0.269 0.0623 1.58 0.257 0.0461 2.18 2.6554 0.9873 3064369 Maybridge4_002518 CCOC(=O)c1c(SC)nc2c(cccc2c1N3CCCC3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C11 compound treatment 0.198 -0.00869 -0.22 0.216 0.00511 0.24 0.0155 0.0476 3064371 Maybridge4_002519 Cn1c(S)nnc1CSc2cc(nc3ccccc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C12 compound treatment 0.221 0.0143 0.36 0.224 0.0131 0.62 0.6941 0.9672 3064373 Maybridge4_002520 FC(F)(F)c1cccc(c1)N2C(=O)C3SCCN3C2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C13 compound treatment 0.199 -0.00769 -0.19 0.239 0.0281 1.33 0.8022 0.5973 3178859 Maybridge4_002521 O=C(Nc1ccccc1)OCC#Cc2ccc(s2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C14 compound treatment 0.193 -0.0137 -0.35 0.199 -0.0119 -0.56 -0.6421 -0.9729 3064374 Maybridge4_002522 FC(F)(F)Oc1ccc(NC(=O)OCC#Cc2ccc(C#N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C15 compound treatment 0.21 0.00331 0.08 0.235 0.0241 1.14 0.8652 0.757 1566879 Maybridge4_002523 CCOC(=O)Cn1c(=O)c(cn(C(C)C)c1=O)c2nc(cs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C16 compound treatment 0.236 0.0293 0.74 0.301 0.0901 4.26 3.5362 0.8178 1528772 Maybridge4_002524 Cc1ccc(OC(=O)c2c(nnc3ccccc23)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C17 compound treatment 0.214 0.00731 0.18 0.229 0.0181 0.86 0.7361 0.8404 1617239 Maybridge4_002525 Clc1ccc(Cn2ccnc2COC(=O)Nc3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C18 compound treatment 0.193 -0.0137 -0.35 0.194 -0.0169 -0.8 -0.8092 -0.93 1164357 Maybridge4_002526 COC(=O)CSCc1n[nH]c(=O)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C19 compound treatment 0.196 -0.0107 -0.27 0.202 -0.00889 -0.42 -0.4882 -0.9772 3178860 Maybridge4_002527 Cn1c(=O)c(cn(c2ccccc2)c1=O)/C(=N/O)/N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C20 compound treatment 0.196 -0.0107 -0.27 0.2 -0.0109 -0.51 -0.5551 -0.9547 3178861 Maybridge4_002528 Fc1cccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C21 compound treatment 0.2 -0.00669 -0.17 0.2 -0.0109 -0.51 -0.4835 -0.8925 1734152 Maybridge4_002529 CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc(Cl)cc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C22 compound treatment 0.195 -0.0117 -0.3 0.196 -0.0149 -0.7 -0.7066 -0.9257 1710452 Maybridge4_002530 COc1ccc(NC(=O)Nc2ccc(OC)c(OC3CCCC3)c2)cc1OC4CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C23 mock treatment 0.187 -0.0197 -0.5 0.192 -0.0189 -0.89 -0.9834 -0.9619 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 C24 mock treatment 0.198 -0.00869 -0.22 0.21 -8.89E-4 -0.04 -0.185 -0.8274 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D01 compound treatment 0.227 0.0203 0.51 0.216 0.00511 0.24 0.534 0.9409 3064376 Maybridge4_002531 Cc1ccccc1NC(=O)N(Cc2cccs2)C(=O)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D02 compound treatment 0.219 0.0123 0.31 0.223 0.0121 0.57 0.625 0.959 3178862 Maybridge4_002532 Cc1nc2ccc(NS(=O)(=O)c3ccccc3C(F)(F)F)cc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D03 compound treatment 0.177 -0.0297 -0.75 0.161 -0.0499 -2.36 -2.1984 -0.8882 3064377 Maybridge4_002533 FC(F)(F)c1cccc(NC(=S)Nc2cc(n[nH]2)c3cccs3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D04 compound treatment 0.221 0.0143 0.36 0.218 0.00711 0.34 0.4936 0.9993 3178863 Maybridge4_002534 Cc1nc(cs1)c2sc3ccc(Cl)cc3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D05 compound treatment 0.2 -0.00669 -0.17 0.201 -0.00989 -0.47 -0.4501 -0.9055 1387292 Maybridge4_002535 CCCOc1cc(ccc1OC)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D06 compound treatment 0.223 0.0163 0.41 0.218 0.00711 0.34 0.5293 0.9949 3064378 Maybridge4_002536 Cc1c(sc2ccccc12)c3ccnn3C(=O)c4ccc(cc4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D07 compound treatment 0.241 0.0343 0.87 0.232 0.0211 1.0 1.3191 0.9976 1130276 Maybridge4_002537 CSc1ccccc1CNC(=O)NC2(CC3CC4CC(C3)C2)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D08 compound treatment 0.164 -0.0427 -1.08 0.165 -0.0459 -2.17 -2.2971 -0.9481 3064379 Maybridge4_002538 FC(F)(F)c1ccc(CSc2nccc(n2)c3cccnc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D09 compound treatment 0.201 -0.00569 -0.14 0.207 -0.00389 -0.18 -0.2317 -0.9926 3178864 Maybridge4_002539 CCOC(=O)CSc1nnc(c2ccc3ncccc3c2)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D10 compound treatment 0.209 0.00231 0.06 0.219 0.00811 0.38 0.3125 0.8056 3178865 Maybridge4_002540 Cc1c(sc2ccccc12)C(=S)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D11 compound treatment 0.199 -0.00769 -0.19 0.202 -0.00889 -0.42 -0.4346 -0.9386 3064380 Maybridge4_002541 CC(C)n1c(nc2cc(ccc12)C(=O)N3CCOCC3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D12 compound treatment 0.228 0.0213 0.54 0.223 0.0121 0.57 0.7859 0.9995 1150832 Maybridge4_002542 Nc1nccc(n1)c2ccc(NC(=O)Nc3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D13 compound treatment 0.22 0.0133 0.34 0.244 0.0331 1.57 1.3448 0.84 3064381 Maybridge4_002543 CCc1ccc2[nH]c(cc2c1)C(=O)Nc3ccc(c(C#N)c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D14 compound treatment 0.225 0.0183 0.46 0.216 0.00511 0.24 0.4982 0.954 3178947 Maybridge4_002544 FC(F)(F)COc1ccc(SCc2ccccc2)c(OCC(F)(F)F)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D15 compound treatment 0.228 0.0213 0.54 0.222 0.0111 0.53 0.7524 0.9999 1264919 Maybridge4_002545 CC(C)(C)c1ccc(s1)C(=O)OCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D16 compound treatment 0.215 0.00831 0.21 0.21 -8.89E-4 -0.04 0.1189 0.5547 3064382 Maybridge4_002546 CN1CCC(=N1)/C=C/c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D17 compound treatment 0.209 0.00231 0.06 0.206 -0.00489 -0.23 -0.1221 -0.5121 3178948 Maybridge4_002547 O=C(NC(=S)N1CCCCC1)/C=C/c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D18 compound treatment 0.207 3.12E-4 0.01 0.204 -0.00689 -0.33 -0.2247 -0.6897 3064383 Maybridge4_002548 Cn1nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D19 compound treatment 0.208 0.00131 0.03 0.208 -0.00289 -0.14 -0.0731 -0.5202 1464348 Maybridge4_002549 COc1ccc(cc1)C(=O)CSC2=NCCCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D20 compound treatment 0.206 -6.88E-4 -0.02 0.212 0.00111 0.05 0.0249 0.4492 3064384 Maybridge4_002550 CC(C)(C)C(=O)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D21 compound treatment 0.255 0.0483 1.22 0.248 0.0371 1.75 2.1042 0.9843 3178949 Maybridge4_002551 O=C(Cc1cccc(Oc2ccccc2)c1)c3cccc(C#N)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D22 compound treatment 0.199 -0.00769 -0.19 0.201 -0.00989 -0.47 -0.468 -0.9244 3064385 Maybridge4_002552 CC1CCCC(C)N1c2nn(C)c(=O)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D23 mock treatment 0.201 -0.00569 -0.14 0.201 -0.00989 -0.47 -0.4322 -0.8837 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 D24 mock treatment 0.209 0.00231 0.06 0.24 0.0291 1.38 1.0144 0.7365 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E01 compound treatment 0.215 0.00831 0.21 0.218 0.00711 0.34 0.3863 0.9744 3064421 Maybridge4_002553 Cn1c(SCc2ccc(F)cc2)nnc1C3COc4ccccc4O3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E02 compound treatment 0.216 0.00931 0.24 0.229 0.0181 0.86 0.7719 0.8693 3064422 Maybridge4_002554 CCOC(=O)c1cncc(C#CCOC(=O)Nc2ccc(OC(F)(F)F)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E03 compound treatment 0.205 -0.00169 -0.04 0.215 0.00411 0.19 0.1073 0.539 1569623 Maybridge4_002555 Clc1ccc(NC(=O)NCC2COc3ccccc3O2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E04 compound treatment 0.196 -0.0107 -0.27 0.199 -0.0119 -0.56 -0.5885 -0.9437 3064423 Maybridge4_002556 C/S(=N\S(=O)(=O)c1cccc2nsnc12)/c3ncc(Cl)cc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E05 compound treatment 0.199 -0.00769 -0.19 0.2 -0.0109 -0.51 -0.5014 -0.9113 1912560 Maybridge4_002557 CNC(=O)N(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E06 compound treatment 0.235 0.0283 0.72 0.228 0.0171 0.81 1.0781 0.9981 1719037 Maybridge4_002558 Clc1ccc(cc1)C(=O)OCc2sccc2Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E07 compound treatment 0.217 0.0103 0.26 0.206 -0.00489 -0.23 0.0209 0.0601 3064424 Maybridge4_002559 Clc1ccc(SC(=O)c2csc(n2)c3ccc4nonc4c3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E08 compound treatment 0.245 0.0383 0.97 0.243 0.0321 1.52 1.7583 0.9765 1379034 Maybridge4_002560 Cc1ccc(SC(=O)c2ccc(C#Cc3ccccc3)o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E09 compound treatment 0.202 -0.00469 -0.12 0.21 -8.89E-4 -0.04 -0.1135 -0.9028 3178950 Maybridge4_002561 O=C1CC2Sc3ccccc3N=C2N1Cc4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E10 compound treatment 0.274 0.0673 1.7 0.279 0.0681 3.22 3.4802 0.9556 3064426 Maybridge4_002562 CCOC(=O)c1c(Oc2ccc(OC)cc2)c3cccc(c3nc1SC)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E11 compound treatment 0.22 0.0133 0.34 0.214 0.00311 0.15 0.342 0.9311 3178951 Maybridge4_002563 Cn1cc(/C(=N/O)/N)c(=O)n(Cc2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E12 compound treatment 0.218 0.0113 0.29 0.223 0.0121 0.57 0.6071 0.9486 3178952 Maybridge4_002564 COC(=O)C(Cc1csc2ccc(Cl)cc12)NC(=O)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E13 compound treatment 0.195 -0.0117 -0.3 0.202 -0.00889 -0.42 -0.5061 -0.9852 1645379 Maybridge4_002565 CC(C)n1cc(c2nc(C)cs2)c(=O)n(Cc3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E14 compound treatment 0.193 -0.0137 -0.35 0.186 -0.0249 -1.18 -1.0767 -0.8779 3064427 Maybridge4_002566 O=C(OCC#Cc1ccc(C#N)cc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E15 compound treatment 0.204 -0.00269 -0.07 0.2 -0.0109 -0.51 -0.412 -0.7936 3178953 Maybridge4_002567 COC(=O)c1scc2c(Oc3ccccc3C(F)(F)F)cc(nc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E16 compound treatment 0.21 0.00331 0.08 0.213 0.00211 0.1 0.1298 0.9962 3178954 Maybridge4_002568 CC(C)(C)c1cc2nc(cc(N3CCN(CC3)c4ccc(cn4)C(F)(F)F)n2n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E17 compound treatment 0.205 -0.00169 -0.04 0.203 -0.00789 -0.37 -0.2939 -0.7829 3064428 Maybridge4_002569 Cc1ccc(SCc2nccn2Cc3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E18 compound treatment 0.208 0.00131 0.03 0.203 -0.00789 -0.37 -0.2402 -0.6417 3178955 Maybridge4_002570 Cn1c(Cc2nc(no2)c3cnccn3)nnc1SCc4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E19 compound treatment 0.237 0.0303 0.77 0.243 0.0321 1.52 1.6153 0.9499 1530658 Maybridge4_002571 Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)N=S(=O)(C)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E20 compound treatment 0.212 0.00531 0.13 0.209 -0.00189 -0.09 0.0318 0.1974 1174825 Maybridge4_002572 Cn1c(S)nnc1CCN(Cc2ccco2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E21 compound treatment 0.21 0.00331 0.08 0.202 -0.00889 -0.42 -0.2379 -0.5553 1683285 Maybridge4_002573 COc1ccc(cc1)C(=O)CSC2=NCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E22 compound treatment 0.2 -0.00669 -0.17 0.23 0.0191 0.9 0.5193 0.565 1586313 Maybridge4_002574 COc1ccc(NC(=O)Nc2cc(F)cc(F)c2)cc1OC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E23 mock treatment 0.198 -0.00869 -0.22 0.197 -0.0139 -0.66 -0.6196 -0.8949 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 E24 mock treatment 0.2 -0.00669 -0.17 0.21 -8.89E-4 -0.04 -0.1493 -0.8568 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F01 compound treatment 0.221 0.0143 0.36 0.225 0.0141 0.67 0.7276 0.9587 1006297 Maybridge4_002575 Clc1ccc(CCc2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F02 compound treatment 0.232 0.0253 0.64 0.227 0.0161 0.76 0.9911 0.9963 3178956 Maybridge4_002576 Clc1ccccc1C(=O)NC(=O)Nc2ccc3C=CS(=O)(=O)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F03 compound treatment 0.206 -6.88E-4 -0.02 0.211 1.11E-4 0.01 -0.0086 -0.4723 1320469 Maybridge4_002577 O=C(Cc1ccc(CC(=O)c2ccccc2)cc1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F04 compound treatment 0.258 0.0513 1.3 0.244 0.0331 1.57 2.0242 0.9956 1267104 Maybridge4_002578 Cc1c(CC(=O)Nc2ccc(Cl)cc2)sc3ccc(Cl)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F05 compound treatment 0.195 -0.0117 -0.3 0.203 -0.00789 -0.37 -0.4726 -0.9934 3064429 Maybridge4_002579 CCCn1c(=O)ccn(c2ccccc2C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F06 compound treatment 0.229 0.0223 0.56 0.207 -0.00389 -0.18 0.2689 0.4532 1449737 Maybridge4_002580 O=C(CSC1=NCCc2ccccc12)c3ccc(cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F07 compound treatment 0.198 -0.00869 -0.22 0.196 -0.0149 -0.7 -0.653 -0.8856 3064430 Maybridge4_002581 O=C(CNC(=O)OCc1ccccc1)ON2C(=O)CCC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F08 compound treatment 0.272 0.0653 1.65 0.271 0.0601 2.84 3.177 0.9666 1291828 Maybridge4_002582 Cc1c(sc2ccc(Cl)cc12)c3cc(NC(=O)c4ccccc4)[nH]n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F09 compound treatment 0.212 0.00531 0.13 0.203 -0.00789 -0.37 -0.1687 -0.4257 3064431 Maybridge4_002583 CC(=O)OC1CCN(CC1)c2cc(nc3cc(Cl)cc(Cl)c23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F10 compound treatment 0.205 -0.00169 -0.04 0.21 -8.89E-4 -0.04 -0.0599 -1.0 3178957 Maybridge4_002584 CNC(=S)c1sc2ccccc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F11 compound treatment 0.215 0.00831 0.21 0.216 0.00511 0.24 0.3195 0.9976 1269577 Maybridge4_002585 O=C(NCc1ccc(s1)S(=O)(=O)NCc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F12 compound treatment 0.214 0.00731 0.18 0.206 -0.00489 -0.23 -0.0327 -0.1105 3064432 Maybridge4_002586 FC(F)(F)COc1ccc(c(OCC(F)(F)F)c1C#N)S(=O)(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F13 compound treatment 0.203 -0.00369 -0.09 0.218 0.00711 0.34 0.1718 0.4924 1508849 Maybridge4_002587 CCC(C)c1ccccc1NC(=O)c2cc3cc(CC)ccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F14 compound treatment 0.204 -0.00269 -0.07 0.211 1.11E-4 0.01 -0.0443 -0.6505 3064434 Maybridge4_002588 FC(F)(F)COc1ccc(SCC=C)c(OCC(F)(F)F)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F15 compound treatment 0.267 0.0603 1.52 0.275 0.0641 3.03 3.2213 0.9495 1212532 Maybridge4_002589 Cc1cccc(NC(=O)NC(=O)c2ccc(s2)C(C)(C)C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F16 compound treatment 0.253 0.0463 1.17 0.248 0.0371 1.75 2.0685 0.9807 3064435 Maybridge4_002590 C(N1CCC(=N1)/C=C/c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F17 compound treatment 0.207 3.12E-4 0.01 0.203 -0.00789 -0.37 -0.2581 -0.692 1289651 Maybridge4_002591 CC(C)N(C(C)C)C(=O)NC(=O)c1ccc(F)cc1F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F18 compound treatment 0.219 0.0123 0.31 0.213 0.00211 0.1 0.2907 0.8892 3064458 Maybridge4_002592 NN/C(=N\S(=O)(=O)c1ccccc1)/Nc2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F19 compound treatment 0.216 0.00931 0.24 0.226 0.0151 0.71 0.6716 0.8929 3064459 Maybridge4_002593 FC(F)(F)c1cccc(c1)n2c(n[nH]c2=S)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F20 compound treatment 0.171 -0.0357 -0.9 0.18 -0.0309 -1.46 -1.6705 -0.9732 3064460 Maybridge4_002594 NNC(=S)c1cc(Cl)cc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F21 compound treatment 0.222 0.0153 0.39 0.232 0.0211 1.0 0.9794 0.915 3064461 Maybridge4_002595 NC(=O)c1ccc(CC(=O)c2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F22 compound treatment 0.206 -6.88E-4 -0.02 0.206 -0.00489 -0.23 -0.1757 -0.7581 3064462 Maybridge4_002596 C1CN=C(S1)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F23 mock treatment 0.196 -0.0107 -0.27 0.195 -0.0159 -0.75 -0.7222 -0.9047 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 F24 mock treatment 0.206 -6.88E-4 -0.02 0.219 0.00811 0.38 0.2588 0.6744 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G01 compound treatment 0.21 0.00331 0.08 0.198 -0.0129 -0.61 -0.3716 -0.6042 3064463 Maybridge4_002597 Cn1c(SCC(=O)c2ccccc2)nnc1C3COc4ccccc4O3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G02 compound treatment 0.215 0.00831 0.21 0.205 -0.00589 -0.28 -0.0482 -0.1383 3064464 Maybridge4_002598 COc1cc(nc2ccc(C)c(NC(=O)c3ccc(Cl)cc3)c12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G03 compound treatment 0.234 0.0273 0.69 0.213 0.00211 0.1 0.5589 0.801 1291018 Maybridge4_002599 Cc1ccc(NC(=S)NCC2COc3ccccc3O2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G04 compound treatment 0.213 0.00631 0.16 0.21 -8.89E-4 -0.04 0.0831 0.5038 3064465 Maybridge4_002600 Cc1c(noc1C(=O)CN=S(=O)(C)c2ccc(cn2)C(F)(F)F)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G05 compound treatment 0.198 -0.00869 -0.22 0.196 -0.0149 -0.7 -0.653 -0.8856 3178958 Maybridge4_002601 COc1cccn(Cc2nnc(S)n2C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G06 compound treatment 0.208 0.00131 0.03 0.201 -0.00989 -0.47 -0.3071 -0.6553 1395477 Maybridge4_002602 Clc1ccccc1C(=O)N2CCC(CC2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G07 compound treatment 0.182 -0.0247 -0.62 0.186 -0.0249 -1.18 -1.2733 -0.956 3064466 Maybridge4_002603 Clc1ccc(cc1)C(=O)CSc2nc3CSCc3c(=O)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G08 compound treatment 0.205 -0.00169 -0.04 0.213 0.00211 0.1 0.0404 0.3722 1133834 Maybridge4_002604 O=c1[nH]c(=O)n(nc1C#N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G09 compound treatment 0.207 3.12E-4 0.01 0.205 -0.00589 -0.28 -0.1913 -0.6868 3064468 Maybridge4_002605 CCOC(=O)c1nnc2c(Br)c(C)nn2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G10 compound treatment 0.176 -0.0307 -0.78 0.188 -0.0229 -1.08 -1.3137 -0.9867 3178959 Maybridge4_002606 CSc1nn(cc1C(=O)Nc2cccc(c2)C(F)(F)F)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G11 compound treatment 0.225 0.0183 0.46 0.23 0.0191 0.9 0.9662 0.9518 1533729 Maybridge4_002607 CC(C)n1cc(c2noc(n2)c3ccccc3Cl)c(=O)n(Cc4ccccc4)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G12 compound treatment 0.212 0.00531 0.13 0.209 -0.00189 -0.09 0.0318 0.1974 1333749 Maybridge4_002608 CSc1nc2c(Cl)cccc2c3n(C)n(Cc4ccc(Cl)cc4)c(=O)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G13 compound treatment 0.211 0.00431 0.11 0.214 0.00311 0.15 0.1811 0.9891 1217547 Maybridge4_002609 CC(C)n1cc(c2nc(cs2)C(C)(C)C)c(=O)n(Cc3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G14 compound treatment 0.198 -0.00869 -0.22 0.202 -0.00889 -0.42 -0.4524 -0.9542 1707847 Maybridge4_002610 CCCn1c(=O)cc(N)n(c2ccc(Cl)cc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G15 compound treatment 0.205 -0.00169 -0.04 0.201 -0.00989 -0.47 -0.3607 -0.7684 1123385 Maybridge4_002611 CCOC(=O)c1cn(Cc2cccc(Cl)c2)c3cc(C)nn3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G16 compound treatment 0.201 -0.00569 -0.14 0.202 -0.00889 -0.42 -0.3988 -0.898 3064470 Maybridge4_002612 CCCn1c(=O)cc(N)n(c2ccc(OC(F)(F)F)cc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G17 compound treatment 0.255 0.0483 1.22 0.245 0.0341 1.61 2.004 0.9906 3178960 Maybridge4_002613 CC(C)(C)c1cc2nc(cc(Sc3ccccc3)n2n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G18 compound treatment 0.21 0.00331 0.08 0.205 -0.00589 -0.28 -0.1376 -0.4734 3064471 Maybridge4_002614 Cn1c(Cc2nc(no2)c3cnccn3)nnc1SCC(=O)Nc4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G19 compound treatment 0.194 -0.0127 -0.32 0.192 -0.0189 -0.89 -0.8582 -0.9045 1167659 Maybridge4_002615 Cn1c(=O)c(cn(c2ccccc2)c1=O)c3noc(n3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G20 compound treatment 0.203 -0.00369 -0.09 0.232 0.0211 1.0 0.6398 0.6383 1420377 Maybridge4_002616 Clc1ccc(NC(=O)CCN(Cc2ccco2)S(=O)(=O)c3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G21 compound treatment 0.198 -0.00869 -0.22 0.21 -8.89E-4 -0.04 -0.185 -0.8274 3064472 Maybridge4_002617 FC(F)(F)Oc1ccc(NC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G22 compound treatment 0.191 -0.0157 -0.4 0.212 0.00111 0.05 -0.2433 -0.6082 1413855 Maybridge4_002618 O=C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccc5nonc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G23 mock treatment 0.197 -0.00969 -0.24 0.198 -0.0129 -0.61 -0.604 -0.9198 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 G24 mock treatment 0.201 -0.00569 -0.14 0.217 0.00611 0.29 0.1026 0.3179 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H01 compound treatment 0.222 0.0153 0.39 0.213 0.00211 0.1 0.3443 0.8612 3064474 Maybridge4_002619 Cc1ccccc1NC(=O)NC(=O)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H02 compound treatment 0.207 3.12E-4 0.01 0.205 -0.00589 -0.28 -0.1913 -0.6868 1680806 Maybridge4_002620 OC(=O)Cc1csc2ccc(Cl)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H03 compound treatment 0.197 -0.00969 -0.24 0.199 -0.0119 -0.56 -0.5706 -0.9307 3064475 Maybridge4_002621 COc1ccccc1CCn2cc(C#N)c(=O)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H04 compound treatment 0.198 -0.00869 -0.22 0.198 -0.0129 -0.61 -0.5862 -0.905 3179054 Maybridge4_002622 Cc1cccc(NC(=S)N2CCOC2c3ccsc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H05 compound treatment 0.196 -0.0107 -0.27 0.199 -0.0119 -0.56 -0.5885 -0.9437 1623471 Maybridge4_002623 CCCn1c(=O)c(C#N)cn(C2CC2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H06 compound treatment 0.204 -0.00269 -0.07 0.201 -0.00989 -0.47 -0.3786 -0.8015 3179055 Maybridge4_002624 Cc1c(sc2ccc(Cl)cc12)c3ccnn3S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H07 compound treatment 0.205 -0.00169 -0.04 0.203 -0.00789 -0.37 -0.2939 -0.7829 3179056 Maybridge4_002625 COc1ccc(Cn2c(=O)n(c3cc(ccc3C)S(=O)C)c4nc[nH]c4c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H08 compound treatment 0.304 0.0973 2.46 0.283 0.0721 3.41 4.1502 0.9872 3064477 Maybridge4_002626 CC(C)c1ccc(/N=C/c2sc3ccccc3c2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H09 compound treatment 0.219 0.0123 0.31 0.214 0.00311 0.15 0.3241 0.9414 3179057 Maybridge4_002627 CCOC(=O)c1ccc2nc(cc(N3CCN(CC3)c4ccccc4)c2c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H10 compound treatment 0.216 0.00931 0.24 0.216 0.00511 0.24 0.3373 0.9999 3064478 Maybridge4_002628 Cc1c(/C=N/O)sc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H11 compound treatment 0.25 0.0433 1.1 0.235 0.0241 1.14 1.5803 0.9998 3064510 Maybridge4_002629 COc1ccc(cc1)c2ccnc(SCc3ccc(Cl)cc3Cl)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H12 compound treatment 0.204 -0.00269 -0.07 0.197 -0.0139 -0.66 -0.5123 -0.7761 1135828 Maybridge4_002630 OC(=O)CC(NC(=O)Nc1ccccc1)c2ccsc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H13 compound treatment 0.14 -0.0667 -1.69 0.147 -0.0639 -3.02 -3.3278 -0.9621 1625372 Maybridge4_002631 Clc1ccc2c(ccnc2c1)N3CCN(CC3)C(=O)C4CCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H14 compound treatment 0.199 -0.00769 -0.19 0.214 0.00311 0.15 -0.0334 -0.1372 3064512 Maybridge4_002632 COc1ccc(NS(=O)(=O)c2ccc(OCC(F)(F)F)c(C#N)c2OCC(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H15 compound treatment 0.266 0.0593 1.5 0.261 0.0501 2.37 2.7354 0.9757 3064513 Maybridge4_002633 CCOC(=O)c1sc(Nc2ccccc2C(F)(F)F)c(C(=O)OCC)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H16 compound treatment 0.197 -0.00969 -0.24 0.195 -0.0159 -0.75 -0.7043 -0.8915 3064514 Maybridge4_002634 Clc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)/NCCc3ccccn3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H17 compound treatment 0.195 -0.0117 -0.3 0.201 -0.00989 -0.47 -0.5395 -0.9755 3064515 Maybridge4_002635 CCOC(=O)NC(=S)Nc1cccc(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H18 compound treatment 0.197 -0.00969 -0.24 0.199 -0.0119 -0.56 -0.5706 -0.9307 3179058 Maybridge4_002636 CCOC(=O)NC(=S)N1CCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H19 compound treatment 0.202 -0.00469 -0.12 0.211 1.11E-4 0.01 -0.0801 -0.6751 3179059 Maybridge4_002637 COc1ccc(CSC2=NCN(CN2)C3CC(C)CC(C)(C)C3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H20 compound treatment 0.199 -0.00769 -0.19 0.206 -0.00489 -0.23 -0.3009 -0.9963 1226235 Maybridge4_002638 S=C(NCc1ccccc1)NCc2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H21 compound treatment 0.201 -0.00569 -0.14 0.21 -8.89E-4 -0.04 -0.1314 -0.8771 3179060 Maybridge4_002639 O=C(Cc1ccc(Oc2ccccc2)cc1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H22 compound treatment 0.197 -0.00969 -0.24 0.194 -0.0169 -0.8 -0.7377 -0.8834 3064516 Maybridge4_002640 CCOC(=S)Nc1cccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H23 mock treatment 0.202 -0.00469 -0.12 0.205 -0.00589 -0.28 -0.2807 -0.9276 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 H24 mock treatment 0.19 -0.0167 -0.42 0.221 0.0101 0.48 0.0397 0.0622 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I01 compound treatment 0.225 0.0183 0.46 0.217 0.00611 0.29 0.5317 0.9742 1349293 Maybridge4_002641 COC(=O)c1ccc-2c(c1)N(C)S(=O)(=O)c3cnc(SC)nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I02 compound treatment 0.222 0.0153 0.39 0.22 0.00911 0.43 0.5783 0.9986 3064517 Maybridge4_002642 NNC(=O)c1cncc(C#Cc2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I03 compound treatment 0.254 0.0473 1.2 0.215 0.00411 0.19 0.9833 0.8114 1297264 Maybridge4_002643 Clc1ccc(cc1)C(=O)NC(=S)NCC2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I04 compound treatment 0.194 -0.0127 -0.32 0.199 -0.0119 -0.56 -0.6242 -0.9646 1443440 Maybridge4_002644 COC(=O)c1csc(c1OC)S(=O)(=O)N=S(=O)(C)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I05 compound treatment 0.188 -0.0187 -0.47 0.186 -0.0249 -1.18 -1.1661 -0.9197 3179061 Maybridge4_002645 COc1ccc2nc([nH]c2c1)S(=O)Cc3ncc(C)c(OC)c3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I06 compound treatment 0.208 0.00131 0.03 0.197 -0.0139 -0.66 -0.4408 -0.6705 1207614 Maybridge4_002646 Clc1ccc(cc1)S(=O)(=O)N2CCC(CC2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I07 compound treatment 0.207 3.12E-4 0.01 0.216 0.00511 0.24 0.1764 0.7298 1176328 Maybridge4_002647 Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)c4ccc(Cl)cc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I08 compound treatment 0.219 0.0123 0.31 0.218 0.00711 0.34 0.4578 0.9993 1698489 Maybridge4_002648 Clc1ccc(Cn2c(=O)c(C#N)nn(c3ccccc3)c2=O)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I09 compound treatment 0.197 -0.00969 -0.24 0.199 -0.0119 -0.56 -0.5706 -0.9307 1223405 Maybridge4_002649 CCOC(=O)NC(=O)c1cn(CCc2ccncc2)c(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I10 compound treatment 0.215 0.00831 0.21 0.213 0.00211 0.1 0.2192 0.9421 1257420 Maybridge4_002650 CSc1nn(cc1C(=O)N2CCCCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I11 compound treatment 0.216 0.00931 0.24 0.217 0.00611 0.29 0.3708 0.9948 3064519 Maybridge4_002651 CC(C)n1cc(/C(=N/O)/N)c(=O)n(Cc2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I12 compound treatment 0.206 -6.88E-4 -0.02 0.204 -0.00689 -0.33 -0.2426 -0.7438 1544891 Maybridge4_002652 OC(=O)C1CNC(=O)N1C(=O)OCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I13 compound treatment 0.21 0.00331 0.08 0.206 -0.00489 -0.23 -0.1042 -0.4239 1689579 Maybridge4_002653 CCOC(=O)c1csc(n1)c2cn(C(C)C)c(=O)n(Cc3ccccc3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I14 compound treatment 0.211 0.00431 0.11 0.213 0.00211 0.1 0.1477 0.999 3064520 Maybridge4_002654 Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I15 compound treatment 0.186 -0.0207 -0.52 0.176 -0.0349 -1.65 -1.5361 -0.8878 3179062 Maybridge4_002655 Cc1[nH]c2ccccc2c1SCc3nnc(SCc4ccc(Cl)cc4)n3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I16 compound treatment 0.213 0.00631 0.16 0.208 -0.00289 -0.14 0.0163 0.0775 3064521 Maybridge4_002656 Cn1c(CSCC(=O)Nc2ccccc2)nnc1SCC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I17 compound treatment 0.199 -0.00769 -0.19 0.208 -0.00289 -0.14 -0.234 -0.9851 3179063 Maybridge4_002657 COc1ccc(Oc2cc(nc3cc(nn23)C(C)(C)C)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I18 compound treatment 0.196 -0.0107 -0.27 0.198 -0.0129 -0.61 -0.6219 -0.9331 3179064 Maybridge4_002658 CSc1cccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I19 compound treatment 0.206 -6.88E-4 -0.02 0.204 -0.00689 -0.33 -0.2426 -0.7438 1399847 Maybridge4_002659 O=S1(=O)CC(N2CCCC2)c3ccccc31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I20 compound treatment 0.203 -0.00369 -0.09 0.204 -0.00689 -0.33 -0.2962 -0.8744 3179065 Maybridge4_002660 FC(F)(F)c1cc(N2CCC(CC2)n3cccc3)c4ccccc4n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I21 compound treatment 0.244 0.0373 0.94 0.283 0.0721 3.41 3.0775 0.8701 3064522 Maybridge4_002661 O=C(OCc1ccc(C#Cc2ccccc2)s1)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I22 compound treatment 0.223 0.0163 0.41 0.238 0.0271 1.28 1.1979 0.8897 1065782 Maybridge4_002662 O=C(NCc1ccccc1)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I23 mock treatment 0.195 -0.0117 -0.3 0.202 -0.00889 -0.42 -0.5061 -0.9852 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 I24 mock treatment 0.196 -0.0107 -0.27 0.223 0.0121 0.57 0.2138 0.3377 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J01 compound treatment 0.229 0.0223 0.56 0.248 0.0371 1.75 1.6394 0.8896 3064524 Maybridge4_002663 Cn1c(SCc2cc(F)cc(F)c2)nnc1c3ccc4nonc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J02 compound treatment 0.206 -6.88E-4 -0.02 0.197 -0.0139 -0.66 -0.4766 -0.7256 3179066 Maybridge4_002664 Clc1ccc2scc(CC(=O)OCc3ccccc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J03 compound treatment 0.201 -0.00569 -0.14 0.209 -0.00189 -0.09 -0.1648 -0.9737 3064525 Maybridge4_002665 FC(F)(F)c1cc(N2CCCCC2)c3cccc(Cl)c3n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J04 compound treatment 0.2 -0.00669 -0.17 0.202 -0.00889 -0.42 -0.4167 -0.9199 3179067 Maybridge4_002666 NC(=S)Cc1c(Cl)sc2ccc(Cl)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J05 compound treatment 0.2 -0.00669 -0.17 0.195 -0.0159 -0.75 -0.6507 -0.8451 1230774 Maybridge4_002667 O=c1c(C#N)cn(C2CC2)c(=O)n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J06 compound treatment 0.266 0.0593 1.5 0.236 0.0251 1.19 1.8998 0.9933 3064526 Maybridge4_002668 Cc1c(sc2ccc(Cl)cc12)c3ccnc(SCC=C)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J07 compound treatment 0.201 -0.00569 -0.14 0.205 -0.00589 -0.28 -0.2985 -0.9528 1249532 Maybridge4_002669 Cc1cc(NC(=O)c2ccc3nonc3c2)on1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J08 compound treatment 0.197 -0.00969 -0.24 0.199 -0.0119 -0.56 -0.5706 -0.9307 1640712 Maybridge4_002670 CN1C(=O)CC(Sc2ccccc12)c3ccsc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J09 compound treatment 0.196 -0.0107 -0.27 0.197 -0.0139 -0.66 -0.6553 -0.923 3064554 Maybridge4_002671 Cc1ccc2c(cc(nc2c1)C(F)(F)F)N3CC4CCC(CC4)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J10 compound treatment 0.208 0.00131 0.03 0.205 -0.00589 -0.28 -0.1734 -0.6184 3064555 Maybridge4_002672 Fc1ccc(NC2=NNC(=O)C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J11 compound treatment 0.194 -0.0127 -0.32 0.194 -0.0169 -0.8 -0.7914 -0.9197 3064556 Maybridge4_002673 COc1ccc(cc1)c2ccnc(SCC(=O)N3CCOCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J12 compound treatment 0.223 0.0163 0.41 0.231 0.0201 0.95 0.9639 0.9301 1655959 Maybridge4_002674 CCCS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J13 compound treatment 0.182 -0.0247 -0.62 0.178 -0.0329 -1.55 -1.5407 -0.9196 1535225 Maybridge4_002675 CC(C)N(C(C)C)C(=O)N1CCN(CC1)c2ccnc3cc(Cl)ccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J14 compound treatment 0.211 0.00431 0.11 0.224 0.0131 0.62 0.5154 0.8189 3064558 Maybridge4_002676 FC(F)(F)COc1ccc(Br)c(OCC(F)(F)F)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J15 compound treatment 0.244 0.0373 0.94 0.234 0.0231 1.09 1.4396 0.9973 3064559 Maybridge4_002677 COC(=O)c1ccccc1SC(=O)c2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J16 compound treatment 0.232 0.0253 0.64 0.228 0.0171 0.81 1.0245 0.9933 1497304 Maybridge4_002678 Clc1ccc(NC(=S)NS(=O)(=O)c2ccccc2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J17 compound treatment 0.189 -0.0177 -0.45 0.195 -0.0159 -0.75 -0.8473 -0.9693 1102994 Maybridge4_002679 CCOC(=O)NC(=S)c1cccn1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J18 compound treatment 0.195 -0.0117 -0.3 0.2 -0.0109 -0.51 -0.5729 -0.9653 1203607 Maybridge4_002680 COc1ccc(OC)c(c1)S(=O)(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J19 compound treatment 0.194 -0.0127 -0.32 0.201 -0.00989 -0.47 -0.5574 -0.9831 3064560 Maybridge4_002681 S=C1NCN(Cc2ccncc2)CN1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J20 compound treatment 0.193 -0.0137 -0.35 0.206 -0.00489 -0.23 -0.4081 -0.9807 3179068 Maybridge4_002682 Cc1cc(Br)c(NC(=S)NC(=O)C(C)(C)C)c(Br)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J21 compound treatment 0.198 -0.00869 -0.22 0.196 -0.0149 -0.7 -0.653 -0.8856 3064561 Maybridge4_002683 COC(=O)c1ccc2[nH]cnc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J22 compound treatment 0.195 -0.0117 -0.3 0.202 -0.00889 -0.42 -0.5061 -0.9852 3179069 Maybridge4_002684 O=c1[nH]nc([nH]1)N2CCSCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J23 mock treatment 0.197 -0.00969 -0.24 0.195 -0.0159 -0.75 -0.7043 -0.8915 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 J24 mock treatment 0.218 0.0113 0.29 0.214 0.00311 0.15 0.3062 0.9522 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K01 compound treatment 0.217 0.0103 0.26 0.223 0.0121 0.57 0.5892 0.9366 3064562 Maybridge4_002685 COC(=O)c1ccc2OCCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K02 compound treatment 0.222 0.0153 0.39 0.231 0.0201 0.95 0.946 0.9216 3179151 Maybridge4_002686 CCOC(=O)c1cncc(C#CCOC(=O)c2c(C)onc2c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K03 compound treatment 0.214 0.00731 0.18 0.202 -0.00889 -0.42 -0.1664 -0.3625 1273322 Maybridge4_002687 CCOC(=O)Cc1nn(Cc2nc(cs2)c3ccccc3)c(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K04 compound treatment 0.206 -6.88E-4 -0.02 0.208 -0.00289 -0.14 -0.1089 -0.7907 3179152 Maybridge4_002688 CN(CCOC(=O)c1ccccc1)c2cc(nc3ccccc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K05 compound treatment 0.209 0.00231 0.06 0.204 -0.00689 -0.33 -0.1889 -0.571 3179153 Maybridge4_002689 COc1cccn(Cc2nnc(SCC(=O)c3ccccc3)o2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K06 compound treatment 0.206 -6.88E-4 -0.02 0.198 -0.0129 -0.61 -0.4431 -0.727 1551980 Maybridge4_002690 Clc1cc(Cl)cc(NC(=O)N2CCC(CC2)n3cccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K07 compound treatment 0.237 0.0303 0.77 0.243 0.0321 1.52 1.6153 0.9499 3179154 Maybridge4_002691 CN(C)c1cc(nc2cc(nn12)C(C)(C)C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K08 compound treatment 0.207 3.12E-4 0.01 0.21 -8.89E-4 -0.04 -0.0241 -0.5643 3064563 Maybridge4_002692 CCCn1c(=O)c(nn(c2ccccc2)c1=O)/C(=N/O)/N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K09 compound treatment 0.208 0.00131 0.03 0.206 -0.00489 -0.23 -0.14 -0.5994 1707363 Maybridge4_002693 Cc1ncn2cc([nH]c(=O)c12)c3ccc(Cl)cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K10 compound treatment 0.171 -0.0357 -0.9 0.166 -0.0449 -2.12 -2.1385 -0.9274 3179155 Maybridge4_002694 COC(=O)c1c(C)[nH]c(C)c1/C=C(\C#N)/S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K11 compound treatment 0.199 -0.00769 -0.19 0.202 -0.00889 -0.42 -0.4346 -0.9386 1478501 Maybridge4_002695 CC(C)n1cc(c2noc(n2)c3cccs3)c(=O)n(Cc4ccccc4)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K12 compound treatment 0.244 0.0373 0.94 0.234 0.0231 1.09 1.4396 0.9973 3179156 Maybridge4_002696 O=S(=O)(c1ccccc1)n2ccc(n2)c3ccc(C#Cc4ccccc4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K13 compound treatment 0.221 0.0143 0.36 0.21 -8.89E-4 -0.04 0.2262 0.6208 1572994 Maybridge4_002697 CC(C)n1cc(c2nc(cs2)C(=O)NN)c(=O)n(Cc3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K14 compound treatment 0.2 -0.00669 -0.17 0.198 -0.0129 -0.61 -0.5504 -0.8704 1626520 Maybridge4_002698 O=C(CSc1nc2ccccc2o1)N3CCC(CC3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K15 compound treatment 0.248 0.0413 1.04 0.252 0.0411 1.94 2.1128 0.9576 3179157 Maybridge4_002699 COc1cc(nc2ccc(C#CCOC(=O)c3ccccc3)cc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K16 compound treatment 0.209 0.00231 0.06 0.209 -0.00189 -0.09 -0.0218 -0.2042 3064565 Maybridge4_002700 CCOC(=O)N1CCC(CC1)N/C=C(\C#N)/S(=O)(=O)c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K17 compound treatment 0.214 0.00731 0.18 0.203 -0.00789 -0.37 -0.133 -0.3195 3179158 Maybridge4_002701 Cc1ccc(cc1)S(=O)(=O)CCN2CCC(CC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K18 compound treatment 0.219 0.0123 0.31 0.237 0.0261 1.23 1.0929 0.8586 3064567 Maybridge4_002702 CSc1scc(NC(=O)c2ccc(Cl)cc2)c1S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K19 compound treatment 0.212 0.00531 0.13 0.246 0.0351 1.66 1.2686 0.7618 3179159 Maybridge4_002703 O=S(=O)(/C(=C/N1CCN(CC1)C(c2ccccc2)c3ccccc3)/C#N)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K20 compound treatment 0.228 0.0213 0.54 0.268 0.0571 2.7 2.2901 0.8318 3064568 Maybridge4_002704 COC(=O)c1scc2c(cc(nc12)C(F)(F)F)N3CCC(CC3)n4cccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K21 compound treatment 0.197 -0.00969 -0.24 0.201 -0.00989 -0.47 -0.5037 -0.9545 3179160 Maybridge4_002705 CCOC(=O)C1CCN(CC1)/C=C(\C#N)/S(=O)(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K22 compound treatment 0.197 -0.00969 -0.24 0.204 -0.00689 -0.33 -0.4035 -0.9901 1717162 Maybridge4_002706 CCCS(=O)(=O)c1cnc(nc1N)C2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K23 mock treatment 0.193 -0.0137 -0.35 0.2 -0.0109 -0.51 -0.6087 -0.9813 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 K24 mock treatment 0.21 0.00331 0.08 0.244 0.0331 1.57 1.166 0.7439 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L01 compound treatment 0.217 0.0103 0.26 0.209 -0.00189 -0.09 0.1212 0.4399 1068568 Maybridge4_002707 CCOC(=O)c1c(C)oc(=O)c(Br)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L02 compound treatment 0.224 0.0173 0.44 0.226 0.0151 0.71 0.8146 0.9724 3064569 Maybridge4_002708 Clc1sc2ccc(Cl)cc2c1CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L03 compound treatment 0.203 -0.00369 -0.09 0.189 -0.0219 -1.03 -0.7976 -0.7677 1726018 Maybridge4_002709 Clc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L04 compound treatment 0.243 0.0363 0.92 0.24 0.0291 1.38 1.6223 0.9806 3064570 Maybridge4_002710 CCOC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L05 compound treatment 0.207 3.12E-4 0.01 0.2 -0.0109 -0.51 -0.3584 -0.6962 3179161 Maybridge4_002711 Fc1ccc(NC(=O)NC(=O)CC#N)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L06 compound treatment 0.206 -6.88E-4 -0.02 0.201 -0.00989 -0.47 -0.3428 -0.7329 1493566 Maybridge4_002712 O=C(SC1=NCCc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L07 compound treatment 0.204 -0.00269 -0.07 0.205 -0.00589 -0.28 -0.2449 -0.8546 3064593 Maybridge4_002713 OC1(CC(=NN1)c2nccs2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L08 compound treatment 0.22 0.0133 0.34 0.197 -0.0139 -0.66 -0.2263 -0.3067 3064595 Maybridge4_002714 Cc1c(/C=C/C(=O)Oc2ccc(C#N)cc2)sc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L09 compound treatment 0.224 0.0173 0.44 0.226 0.0151 0.71 0.8146 0.9724 3064596 Maybridge4_002715 CCOC(=O)C1CCN(CC1)c2cc(nc3ccc(C)cc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L10 compound treatment 0.215 0.00831 0.21 0.212 0.00111 0.05 0.1857 0.8575 3064597 Maybridge4_002716 CC(C)c1ccc(NC2=NNC(=O)C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L11 compound treatment 0.219 0.0123 0.31 0.216 0.00511 0.24 0.391 0.9922 3482130 Maybridge4_002717 CC(C)(C)OC(=O)Nc1ncnc2n(cnc12)C3OC(CO)C4OC(C)(C)OC34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L12 compound treatment 0.185 -0.0217 -0.55 0.188 -0.0229 -1.08 -1.1528 -0.9504 3064598 Maybridge4_002718 Cc1n[nH]c(C)c1Sc2nccc(n2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L13 compound treatment 0.21 0.00331 0.08 0.208 -0.00289 -0.14 -0.0373 -0.2331 1572567 Maybridge4_002719 O=C(NCc1ccc(s1)S(=O)(=O)NCCN2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L14 compound treatment 0.209 0.00231 0.06 0.206 -0.00489 -0.23 -0.1221 -0.5121 3064599 Maybridge4_002720 NC(=O)c1csc(n1)c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L15 compound treatment 0.202 -0.00469 -0.12 0.2 -0.0109 -0.51 -0.4478 -0.8477 3064600 Maybridge4_002721 Clc1ccc(cc1)c2nnc(o2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L16 compound treatment 0.212 0.00531 0.13 0.203 -0.00789 -0.37 -0.1687 -0.4257 3179162 Maybridge4_002722 CN(C)c1ccc(cc1)C2OCCN2C(=S)Nc3ccccc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L17 compound treatment 0.208 0.00131 0.03 0.205 -0.00589 -0.28 -0.1734 -0.6184 3064601 Maybridge4_002723 Cc1ccc(cc1)C(=O)CSC2=NCCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L18 compound treatment 0.205 -0.00169 -0.04 0.206 -0.00489 -0.23 -0.1936 -0.8237 3179163 Maybridge4_002724 CC(C)CNC(=S)N1CCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L19 compound treatment 0.194 -0.0127 -0.32 0.204 -0.00689 -0.33 -0.4571 -1.0 1286430 Maybridge4_002725 S=C1NCN(CN1)C(Cc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L20 compound treatment 0.197 -0.00969 -0.24 0.209 -0.00189 -0.09 -0.2363 -0.9065 3064602 Maybridge4_002726 CCOC(=O)NC(=S)Nc1ccc(cc1)N2CC(C)OC(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L21 compound treatment 0.205 -0.00169 -0.04 0.218 0.00711 0.34 0.2075 0.6125 3179164 Maybridge4_002727 NNC(=O)C1CCC(CC1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L22 compound treatment 0.198 -0.00869 -0.22 0.211 1.11E-4 0.01 -0.1516 -0.69 1090059 Maybridge4_002728 CCOC(=O)NC(=S)c1ccc[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L23 mock treatment 0.201 -0.00569 -0.14 0.201 -0.00989 -0.47 -0.4322 -0.8837 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 L24 mock treatment 0.208 0.00131 0.03 0.224 0.0131 0.62 0.4617 0.7439 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M01 compound treatment 0.228 0.0213 0.54 0.233 0.0221 1.05 1.1201 0.9525 3179165 Maybridge4_002729 O=S(=O)(Cc1ccc2nonc2c1)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M02 compound treatment 0.227 0.0203 0.51 0.236 0.0251 1.19 1.2025 0.9297 3179166 Maybridge4_002730 CCOC(=O)c1cncc(C#CCOC(=O)c2ccc(Cl)cn2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M03 compound treatment 0.208 0.00131 0.03 0.205 -0.00589 -0.28 -0.1734 -0.6184 3064603 Maybridge4_002731 CN1c2sc(C)c(C)c2-c3nc(SCC(=O)C(C)(C)C)ncc3S1(=O)=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M04 compound treatment 0.177 -0.0297 -0.75 0.181 -0.0299 -1.41 -1.5298 -0.9562 3179167 Maybridge4_002732 Clc1cc(Cl)cc(NC(=O)Nc2cc(n[nH]2)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M05 compound treatment 0.216 0.00931 0.24 0.213 0.00211 0.1 0.2371 0.927 1536304 Maybridge4_002733 Clc1ccc(cc1)c2csc(COc3ccc4nonc4c3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M06 compound treatment 0.209 0.00231 0.06 0.202 -0.00889 -0.42 -0.2558 -0.6029 3179168 Maybridge4_002734 O=S(=O)(/C(=C/N1CCC(CC1)n2cccc2)/C#N)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M07 compound treatment 0.201 -0.00569 -0.14 0.201 -0.00989 -0.47 -0.4322 -0.8837 1203004 Maybridge4_002735 Cn1c(S)nnc1CC2Sc3ccccc3NC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M08 compound treatment 0.204 -0.00269 -0.07 0.208 -0.00289 -0.14 -0.1446 -0.9481 1245628 Maybridge4_002736 CCCn1c(=O)c(C#N)nn(c2ccc(OC)cc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M09 compound treatment 0.2 -0.00669 -0.17 0.202 -0.00889 -0.42 -0.4167 -0.9199 1544442 Maybridge4_002737 CCOC(=O)NC(=O)c1cn(Cc2ccco2)c(=O)n(Cc3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M10 compound treatment 0.22 0.0133 0.34 0.225 0.0141 0.67 0.7097 0.9498 3064605 Maybridge4_002738 FC(F)(F)Oc1ccc(NC(=O)OC2CN(C2)C(c3ccccc3)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M11 compound treatment 0.183 -0.0237 -0.6 0.2 -0.0109 -0.51 -0.7875 -0.9972 3179169 Maybridge4_002739 Cn1c(CSc2cc(nc3ccccc23)C(F)(F)F)nnc1SCC(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M12 compound treatment 0.184 -0.0227 -0.57 0.201 -0.00989 -0.47 -0.7362 -0.9948 3179170 Maybridge4_002740 Cc1ccc2nc(cc(N3CCN(CC3)/C=C(/C#N)\S(=O)(=O)c4ccccn4)c2c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M13 compound treatment 0.221 0.0143 0.36 0.218 0.00711 0.34 0.4936 0.9993 3064606 Maybridge4_002741 COC(=O)c1scc2c(Sc3ccc(Cl)cc3)cc(nc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M14 compound treatment 0.213 0.00631 0.16 0.209 -0.00189 -0.09 0.0497 0.2718 1624356 Maybridge4_002742 Cn1c(S)nnc1CSC2CN(C2)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M15 compound treatment 0.204 -0.00269 -0.07 0.207 -0.00389 -0.18 -0.178 -0.9084 1609003 Maybridge4_002743 Clc1ccc(Cn2ccnc2COC(=O)c3ccccc3Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M16 compound treatment 0.204 -0.00269 -0.07 0.199 -0.0119 -0.56 -0.4455 -0.7869 3179171 Maybridge4_002744 CCOC(=O)N1CCC(CC1)N/C=C(\C#N)/S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M17 compound treatment 0.202 -0.00469 -0.12 0.205 -0.00589 -0.28 -0.2807 -0.9276 3064607 Maybridge4_002745 Clc1ccc(SC2CS(=O)(=O)c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M18 compound treatment 0.203 -0.00369 -0.09 0.197 -0.0139 -0.66 -0.5302 -0.7995 3179261 Maybridge4_002746 COc1ccc(cc1OC)S(=O)(=O)N(CCC(=O)O)Cc2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M19 compound treatment 0.19 -0.0167 -0.42 0.227 0.0161 0.76 0.2402 0.2759 3064609 Maybridge4_002747 CC(C)(C)S(=O)(=O)/C(=C/N1CCN(CC1)C(c2ccccc2)c3ccccc3)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M20 compound treatment 0.191 -0.0157 -0.4 0.194 -0.0169 -0.8 -0.845 -0.9479 1049769 Maybridge4_002748 CC(C)NC(=O)c1ccccc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M21 compound treatment 0.203 -0.00369 -0.09 0.198 -0.0129 -0.61 -0.4968 -0.8059 3063912 Maybridge4_002749 CCOC(=O)C1CCN(CC1)/C=C(\C#N)/S(=O)(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M22 compound treatment 0.196 -0.0107 -0.27 0.196 -0.0149 -0.7 -0.6888 -0.9136 1471006 Maybridge4_002750 Nc1cc(=O)n(Cc2ccccc2)c(=O)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M23 mock treatment 0.195 -0.0117 -0.3 0.194 -0.0169 -0.8 -0.7735 -0.9086 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 M24 mock treatment 0.208 0.00131 0.03 0.219 0.00811 0.38 0.2946 0.7654 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N01 compound treatment 0.218 0.0113 0.29 0.24 0.0291 1.38 1.1753 0.8362 3063913 Maybridge4_002751 Cn1c(SCC(=O)NCC=C)nnc1c2ccc3nonc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N02 compound treatment 0.189 -0.0177 -0.45 0.194 -0.0169 -0.8 -0.8808 -0.9625 3063914 Maybridge4_002752 Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N03 compound treatment 0.214 0.00731 0.18 0.215 0.00411 0.19 0.2682 0.9997 1156673 Maybridge4_002753 O=S(=O)(N1CCC(CC1)C(c2ccccc2)c3ccccc3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N04 compound treatment 0.16 -0.0467 -1.18 0.164 -0.0469 -2.22 -2.402 -0.9565 3063915 Maybridge4_002754 CNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N05 compound treatment 0.209 0.00231 0.06 0.197 -0.0139 -0.66 -0.4229 -0.6416 1656700 Maybridge4_002755 COc1ccc(cc1)n2c(N)cc(=O)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N06 compound treatment 0.264 0.0573 1.45 0.269 0.0581 2.75 2.9671 0.9553 3063916 Maybridge4_002756 CN(c1ccccc1)S(=O)(=O)c2sc3ccc(Cl)cc3c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N07 compound treatment 0.203 -0.00369 -0.09 0.201 -0.00989 -0.47 -0.3965 -0.8317 3179262 Maybridge4_002757 CCOC(=O)N1CCN(CC1)c2cc(nc3c(Cl)cccc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N08 compound treatment 0.253 0.0463 1.17 0.254 0.0431 2.04 2.269 0.9654 3179263 Maybridge4_002758 COc1ccc(OC(=O)/C=C/c2sc3ccccc3c2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N09 compound treatment 0.189 -0.0177 -0.45 0.189 -0.0219 -1.03 -1.0479 -0.9296 3063917 Maybridge4_002759 CCOC(=O)c1ccc2nc(cc(NC3CCN(Cc4ccccc4)CC3)c2c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N10 compound treatment 0.212 0.00531 0.13 0.211 1.11E-4 0.01 0.0987 0.7342 3179264 Maybridge4_002760 CNC(=S)NCc1sc2ccccc2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N11 compound treatment 0.196 -0.0107 -0.27 0.191 -0.0199 -0.94 -0.8559 -0.8749 1569047 Maybridge4_002761 CCc1ccc2[nH]c(cc2c1)C(=O)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N12 compound treatment 0.195 -0.0117 -0.3 0.202 -0.00889 -0.42 -0.5061 -0.9852 3063918 Maybridge4_002762 Cc1nc2cc(nn2c(C)c1Sc3nccc(n3)c4cccnc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N13 compound treatment 0.205 -0.00169 -0.04 0.203 -0.00789 -0.37 -0.2939 -0.7829 1306797 Maybridge4_002763 COc1cc2CCN=C(c3ccc(Cl)cc3)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N14 compound treatment 0.207 3.12E-4 0.01 0.207 -0.00389 -0.18 -0.1244 -0.6761 3063920 Maybridge4_002764 C(N1CCC(=N1)c2cccs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N15 compound treatment 0.248 0.0413 1.04 0.243 0.0321 1.52 1.812 0.9834 3179265 Maybridge4_002765 CC(C)(C)Sc1nc2ccccc2[nH]c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N16 compound treatment 0.214 0.00731 0.18 0.211 1.11E-4 0.01 0.1344 0.7269 1707053 Maybridge4_002766 CCOC(=O)NC(=S)c1ccc(OC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N17 compound treatment 0.228 0.0213 0.54 0.192 -0.0189 -0.89 -0.2504 -0.2401 3179266 Maybridge4_002767 Clc1cccc(c1)C(=O)Nc2nccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N18 compound treatment 0.211 0.00431 0.11 0.208 -0.00289 -0.14 -0.0195 -0.1114 1022738 Maybridge4_002768 NS(=O)(=O)c1ccc(Cl)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N19 compound treatment 0.205 -0.00169 -0.04 0.202 -0.00889 -0.42 -0.3273 -0.7749 3179267 Maybridge4_002769 Cc1nnsc1c2nnc(S)n2C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N20 compound treatment 0.196 -0.0107 -0.27 0.195 -0.0159 -0.75 -0.7222 -0.9047 1602154 Maybridge4_002770 CC1CN(CC(C)O1)c2ccc(NC(=S)Nc3ccc(cc3)N4CC(C)OC(C)C4)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N21 compound treatment 0.19 -0.0167 -0.42 0.198 -0.0129 -0.61 -0.7292 -0.9839 1095185 Maybridge4_002771 Nc1c(sc2ncccc12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N22 compound treatment 0.199 -0.00769 -0.19 0.198 -0.0129 -0.61 -0.5683 -0.8886 3063921 Maybridge4_002772 OCCNC(=S)NC1CCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N23 mock treatment 0.194 -0.0127 -0.32 0.194 -0.0169 -0.8 -0.7914 -0.9197 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 N24 mock treatment 0.206 -6.88E-4 -0.02 0.231 0.0201 0.95 0.66 0.6941 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O01 compound treatment 0.248 0.0413 1.04 0.248 0.0371 1.75 1.9791 0.9693 1227681 Maybridge4_002773 CSc1ncc(C(=O)NN)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O02 compound treatment 0.218 0.0113 0.29 0.216 0.00511 0.24 0.3731 0.9965 3179268 Maybridge4_002774 Cn1c(CN2C(=O)CSc3ccc(cc23)C(F)(F)F)nnc1SCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O03 compound treatment 0.206 -6.88E-4 -0.02 0.206 -0.00489 -0.23 -0.1757 -0.7581 1733846 Maybridge4_002775 CNC(=O)c1cc(Br)cc2CCOc21 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O04 compound treatment 0.232 0.0253 0.64 0.197 -0.0139 -0.66 -0.0117 -0.0128 3179269 Maybridge4_002776 FC(F)(F)Oc1ccc(NC(=O)Nc2cc(n[nH]2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O05 compound treatment 0.21 0.00331 0.08 0.213 0.00211 0.1 0.1298 0.9962 3063922 Maybridge4_002777 CCOC(=O)c1sc(COc2ccc3nonc3c2)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O06 compound treatment 0.219 0.0123 0.31 0.212 0.00111 0.05 0.2573 0.8149 3179270 Maybridge4_002778 CC(C)(C)S(=O)(=O)/C(=C/N1CCC(CC1)n2cccc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O07 compound treatment 0.217 0.0103 0.26 0.224 0.0131 0.62 0.6226 0.926 3063923 Maybridge4_002779 CCSc1cc(nc2cc(nn12)C(C)(C)C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O08 compound treatment 0.195 -0.0117 -0.3 0.201 -0.00989 -0.47 -0.5395 -0.9755 3063924 Maybridge4_002780 CSc1nn(cc1C(=O)Nc2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O09 compound treatment 0.2 -0.00669 -0.17 0.203 -0.00789 -0.37 -0.3833 -0.936 1030103 Maybridge4_002781 O=c1[nH]c(=O)n(cc1C#N)C2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O10 compound treatment 0.221 0.0143 0.36 0.229 0.0181 0.86 0.8613 0.9266 1309716 Maybridge4_002782 CSc1nc2c(Cl)cccc2c3n(C)[nH]c(=O)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O11 compound treatment 0.201 -0.00569 -0.14 0.207 -0.00389 -0.18 -0.2317 -0.9926 1606150 Maybridge4_002783 Cc1[nH]c2ccccc2c1SCC(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O12 compound treatment 0.205 -0.00169 -0.04 0.203 -0.00789 -0.37 -0.2939 -0.7829 1579140 Maybridge4_002784 CCOC(=O)Cn1n(C)c2c(cnc3n(C)nc(C)c32)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O13 compound treatment 0.219 0.0123 0.31 0.205 -0.00589 -0.28 0.0233 0.0557 1697318 Maybridge4_002785 CCOC(=O)Cn1c(=O)c(cn(C(C)C)c1=O)C(=S)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O14 compound treatment 0.251 0.0443 1.12 0.239 0.0281 1.33 1.7319 0.9964 1214988 Maybridge4_002786 Clc1ccc(OC(=O)c2c(nnc3ccccc23)c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O15 compound treatment 0.23 0.0233 0.59 0.233 0.0221 1.05 1.1559 0.9632 3063958 Maybridge4_002787 COc1cc(nc2ccc(C#CCOC(=O)Nc3ccccc3)cc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O16 compound treatment 0.259 0.0523 1.32 0.267 0.0561 2.65 2.8109 0.9483 3063959 Maybridge4_002788 Clc1ccc(SCc2n[nH]c(=O)c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O17 compound treatment 0.203 -0.00369 -0.09 0.206 -0.00489 -0.23 -0.2293 -0.9203 1427896 Maybridge4_002789 Cc1ccc(cc1)S(=O)(=O)C2CS(=O)(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O18 compound treatment 0.208 0.00131 0.03 0.202 -0.00889 -0.42 -0.2737 -0.6492 3063960 Maybridge4_002790 COc1ccc(cc1OC)S(=O)(=O)N(CCC#N)C2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O19 compound treatment 0.197 -0.00969 -0.24 0.198 -0.0129 -0.61 -0.604 -0.9198 1698976 Maybridge4_002791 Cn1c(=O)c(cn(c2ccccc2)c1=O)c3nc(cs3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O20 compound treatment 0.219 0.0123 0.31 0.21 -8.89E-4 -0.04 0.1904 0.6062 3179271 Maybridge4_002792 CCOC(=O)C1CCC(N1C(=O)Nc2ccc(Cl)cc2)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O21 compound treatment 0.21 0.00331 0.08 0.229 0.0181 0.86 0.6646 0.7726 3063961 Maybridge4_002793 FC(F)(F)c1cccc(NC(=O)CN2C(=O)CSc3ccc(cc23)C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O22 compound treatment 0.164 -0.0427 -1.08 0.146 -0.0649 -3.07 -2.9322 -0.9017 1142886 Maybridge4_002794 Nc1nc(ncc1S(=O)(=O)c2ccccc2)C3COc4ccccc4O3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O23 mock treatment 0.198 -0.00869 -0.22 0.2 -0.0109 -0.51 -0.5193 -0.9279 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 O24 mock treatment 0.235 0.0283 0.72 0.247 0.0361 1.71 1.7133 0.9255 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P01 compound treatment 0.265 0.0583 1.47 0.225 0.0141 0.67 1.5142 0.9357 1672516 Maybridge4_002795 O=C(Nc1ccc2nonc2c1)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P02 compound treatment 0.249 0.0423 1.07 0.236 0.0251 1.19 1.5958 0.9987 3179272 Maybridge4_002796 FC(F)(F)c1ccccc1NC(=S)Nc2ccc3C=CS(=O)(=O)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P03 compound treatment 0.253 0.0463 1.17 0.262 0.0511 2.42 2.5365 0.9447 3063964 Maybridge4_002797 CCCn1c(=O)n(c2ccccc2C)c3[nH]cnc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P04 compound treatment 0.253 0.0463 1.17 0.242 0.0311 1.47 1.8679 0.9936 1153341 Maybridge4_002798 Cc1c(CC(=O)NN)sc2ccc(Cl)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P05 compound treatment 0.254 0.0473 1.2 0.26 0.0491 2.32 2.4875 0.9524 1289003 Maybridge4_002799 Cc1ccccc1n2ccc(=O)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P06 compound treatment 0.226 0.0193 0.49 0.209 -0.00189 -0.09 0.2821 0.5684 3179273 Maybridge4_002800 Cc1c(sc2ccc(Cl)cc12)C(=O)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P07 compound treatment 0.247 0.0403 1.02 0.253 0.0421 1.99 2.1284 0.9517 3063965 Maybridge4_002801 CSc1nnc(CNC(=O)OC(C)(C)C)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P08 compound treatment 0.257 0.0503 1.27 0.258 0.0471 2.23 2.4743 0.9647 3179274 Maybridge4_002802 Cc1c(COC(=O)c2ccccc2)sc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P09 compound treatment 0.256 0.0493 1.25 0.257 0.0461 2.18 2.423 0.9649 3179275 Maybridge4_002803 Cn1c(CNC(=O)c2cccs2)nnc1SCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P10 compound treatment 0.255 0.0483 1.22 0.261 0.0501 2.37 2.5388 0.9525 3063968 Maybridge4_002804 Cc1c(CNC(=O)c2ccc(cc2)C(F)(F)F)sc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P11 compound treatment 0.258 0.0513 1.3 0.241 0.0301 1.42 1.9239 0.9989 1496234 Maybridge4_002805 CCc1ccc2[nH]c(cc2c1)C(=O)NC(C)COC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P12 compound treatment 0.075 -0.132 -3.33 0.08 -0.131 -6.19 -6.7295 -0.9577 1637130 Maybridge4_002806 Clc1ccc(cc1)N2N=C(CSc3nccc(n3)c4cccnc4)CC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P13 compound treatment 0.259 0.0523 1.32 0.262 0.0511 2.42 2.6437 0.9598 3179276 Maybridge4_002807 Clc1ccc(cc1)c2ccc(s2)C(=O)OCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P14 compound treatment 0.245 0.0383 0.97 0.254 0.0431 2.04 2.126 0.9422 3063969 Maybridge4_002808 CN1CCC(=N1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P15 compound treatment 0.236 0.0293 0.74 0.243 0.0321 1.52 1.5974 0.9456 3179277 Maybridge4_002809 FC(F)(F)c1ccc(CNC(=O)N/C=C/c2cccs2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P16 compound treatment 0.257 0.0503 1.27 0.254 0.0431 2.04 2.3406 0.9743 3063970 Maybridge4_002810 Oc1nnc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P17 compound treatment 0.286 0.0793 2.01 0.293 0.0821 3.88 4.1627 0.9528 3179278 Maybridge4_002811 COc1ccc(cc1)c2nc(cs2)c3ccc(C)cc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P18 compound treatment 0.228 0.0213 0.54 0.234 0.0231 1.09 1.1536 0.9469 1676105 Maybridge4_002812 COc1ccc(cc1)c2nc(nc(=O)[nH]2)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P19 compound treatment 0.259 0.0523 1.32 0.251 0.0401 1.9 2.276 0.9845 3063971 Maybridge4_002813 OCc1cnc(S)n1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P20 compound treatment 0.248 0.0413 1.04 0.258 0.0471 2.23 2.3134 0.9404 1134458 Maybridge4_002814 CC1CN(CC(C)O1)c2ccc(NC(=S)NN)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P21 compound treatment 0.254 0.0473 1.2 0.256 0.0451 2.13 2.3538 0.9626 3063972 Maybridge4_002815 Cc1ccc2sc(cc2c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P22 compound treatment 0.224 0.0173 0.44 0.245 0.0341 1.61 1.4497 0.8676 3063973 Maybridge4_002816 CCCc1ccc(NC(=S)OCC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P23 mock treatment 0.237 0.0303 0.77 0.25 0.0391 1.85 1.8493 0.924 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2056 P24 mock treatment 0.238 0.0313 0.79 0.25 0.0391 1.85 1.8672 0.9284 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A01 compound treatment 0.244 0.0281 0.71 0.247 0.0413 1.95 1.8841 0.9063 3179279 Maybridge4_002817 CCOC(=S)Nc1ccc(I)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A02 compound treatment 0.232 0.0161 0.41 0.241 0.0353 1.67 1.469 0.8546 3179280 Maybridge4_002818 Cn1c(/C=C/C=C/N2CCCC2)nc3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A03 compound treatment 0.219 0.00312 0.08 0.227 0.0213 1.01 0.7686 0.7602 3063974 Maybridge4_002819 CCCn1c(n[nH]c1=O)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A04 compound treatment 0.259 0.0431 1.09 0.255 0.0493 2.33 2.4197 0.9401 3179380 Maybridge4_002820 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(Cl)cc2)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A05 compound treatment 0.218 0.00212 0.05 0.222 0.0163 0.77 0.5836 0.7545 1487054 Maybridge4_002821 Cc1ccccc1S(=O)c2ccccc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A06 compound treatment 0.2 -0.0159 -0.4 0.197 -0.00868 -0.41 -0.5739 -0.9999 3064003 Maybridge4_002822 N(/C=N/c1ccc2ccccc2c1)c3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A07 compound treatment 0.224 0.00812 0.21 0.226 0.0203 0.96 0.8245 0.8393 1198685 Maybridge4_002823 CC(C)CC(NC(=O)Nc1cccc2ccccc12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A08 compound treatment 0.222 0.00612 0.15 0.227 0.0213 1.01 0.8222 0.8063 3064005 Maybridge4_002824 FC(F)(F)c1ncncc1c2nnnn2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A09 compound treatment 0.234 0.0181 0.46 0.254 0.0483 2.28 1.9393 0.8324 3064006 Maybridge4_002825 CN(C)/C=C(\C(=S)c1ccccc1)/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A10 compound treatment 0.234 0.0181 0.46 0.242 0.0363 1.72 1.5382 0.8655 3064007 Maybridge4_002826 Clc1ccc(O/C=C/C(=O)c2ccc(Br)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A11 compound treatment 0.221 0.00512 0.13 0.228 0.0223 1.06 0.8378 0.788 1652788 Maybridge4_002827 CN1C(=O)C(Cc2ccccc2)(Cc3ccccc3)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A12 compound treatment 0.217 0.00112 0.03 0.216 0.0103 0.49 0.3651 0.7471 3064008 Maybridge4_002828 O=c1[nH]c2ccccc2c(=O)n1CCNCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A13 compound treatment 0.223 0.00712 0.18 0.238 0.0323 1.53 1.2078 0.785 3064009 Maybridge4_002829 C/C(=N\O)/C(=O)Nc1cccc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A14 compound treatment 0.162 -0.0539 -1.36 0.227 0.0213 1.01 -0.2504 -0.1478 3179381 Maybridge4_002830 Clc1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A15 compound treatment 0.235 0.0191 0.48 0.264 0.0583 2.76 2.2914 0.8186 3179382 Maybridge4_002831 O=C(/C=C\1/Nc2[nH]c(=S)[nH]c(=O)c2NC1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A16 compound treatment 0.219 0.00312 0.08 0.244 0.0383 1.81 1.3368 0.7372 3064010 Maybridge4_002832 FC(F)(F)c1ccc(/C=C(\C#N)/c2cn(C(=O)C3CCC3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A17 compound treatment 0.258 0.0421 1.07 0.258 0.0523 2.47 2.5021 0.9291 1477955 Maybridge4_002833 Cc1c(O)c(C(=O)c2nn[nH]n2)c(=O)n(c3ccccc3)c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A18 compound treatment 0.223 0.00712 0.18 0.219 0.0133 0.63 0.5727 0.8743 1152993 Maybridge4_002834 COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A19 compound treatment 0.238 0.0221 0.56 0.249 0.0433 2.05 1.8437 0.8684 3179383 Maybridge4_002835 O=C(C/C(=C\1/CCc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A20 compound treatment 0.204 -0.0119 -0.3 0.202 -0.00368 -0.17 -0.3353 -0.9663 3179384 Maybridge4_002836 CC1CC(CC(C)(C)C1)NC(=S)NCc2csc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A21 compound treatment 0.2 -0.0159 -0.4 0.195 -0.0107 -0.5 -0.6408 -0.9935 1438428 Maybridge4_002837 CC12CCC3C(CC=C4CC(O)CCC34CO)C2CCC1OC(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A22 compound treatment 0.213 -0.00288 -0.07 0.23 0.0243 1.15 0.7616 0.6611 3179385 Maybridge4_002838 CC(=O)Nc1ccc(cc1)C2=N/C(=C/c3cn(C(=O)C)c4ccccc34)/C(=O)O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A23 mock treatment 0.25 0.0341 0.86 0.242 0.0363 1.72 1.8242 0.9493 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 A24 mock treatment 0.241 0.0251 0.64 0.244 0.0383 1.81 1.7302 0.9013 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B01 compound treatment 0.249 0.0331 0.84 0.234 0.0283 1.34 1.5389 0.9745 1595249 Maybridge4_002839 COc1ccc(cc1)C2C(C(=O)O)c3ccccc3C(=O)N2Cc4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B02 compound treatment 0.2 -0.0159 -0.4 0.199 -0.00668 -0.32 -0.5071 -0.9929 3064011 Maybridge4_002840 FC(F)(F)c1nnc(Nc2cccnc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B03 compound treatment 0.199 -0.0169 -0.43 0.204 -0.00168 -0.08 -0.3578 -0.8245 1011958 Maybridge4_002841 CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B04 compound treatment 0.212 -0.00388 -0.1 0.213 0.00732 0.35 0.1755 0.4878 3179386 Maybridge4_002842 O=C1N(C2CCCCC2)/C(=N/C3CCCCC3)/SC41CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B05 compound treatment 0.214 -0.00188 -0.05 0.213 0.00732 0.35 0.2112 0.6046 3064012 Maybridge4_002843 CS/C(=N\C#N)/N=c\1/nc(SC)n(C)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B06 compound treatment 0.202 -0.0139 -0.35 0.205 -6.79E-4 -0.03 -0.2707 -0.7686 3179387 Maybridge4_002844 Cc1cc(S)nc(n1)c2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B07 compound treatment 0.213 -0.00288 -0.07 0.211 0.00532 0.25 0.1265 0.483 3064013 Maybridge4_002845 Cc1csc(Nc2c(C)cccc2C)[n+]1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B08 compound treatment 0.236 0.0201 0.51 0.232 0.0263 1.24 1.2396 0.9221 3179388 Maybridge4_002846 Cc1nc(nc(NCCNc2cc(ccn2)C(F)(F)F)c1Cl)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B09 compound treatment 0.195 -0.0209 -0.53 0.195 -0.0107 -0.5 -0.7302 -0.9998 3064014 Maybridge4_002847 Clc1ccc(/C=C(\C#N)/c2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B10 compound treatment 0.244 0.0281 0.71 0.25 0.0443 2.1 1.9844 0.8968 1673007 Maybridge4_002848 COc1ccc(CCNC(=O)C(Sc2ccc(Cl)cc2)c3ccccc3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B11 compound treatment 0.209 -0.00688 -0.17 0.206 3.21E-4 0.02 -0.1122 -0.6428 1278976 Maybridge4_002849 CSc1nc2ccccc2c(=O)n1CCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B12 compound treatment 0.216 1.25E-4 0.0 0.217 0.0113 0.54 0.3807 0.7113 3179389 Maybridge4_002850 CCOC(=O)/C(=N\O)/C1=CSC2=NNC(C)(C)N12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B13 compound treatment 0.255 0.0391 0.99 0.244 0.0383 1.81 1.9804 0.9595 1697626 Maybridge4_002851 Oc1ccccc1C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B14 compound treatment 0.219 0.00312 0.08 0.231 0.0253 1.2 0.9023 0.7521 1029066 Maybridge4_002852 OC(Cc1cccnc1)(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B15 compound treatment 0.252 0.0361 0.91 0.252 0.0463 2.19 2.1942 0.9248 3179390 Maybridge4_002853 Cn/1c(cs\c1=N/C(=S)NCCc2ccccc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B16 compound treatment 0.202 -0.0139 -0.35 0.198 -0.00768 -0.36 -0.5047 -0.9999 1414388 Maybridge4_002854 Cc1ccc2onc(OC(=O)NC(C)(C)C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B17 compound treatment 0.211 -0.00488 -0.12 0.207 0.00132 0.06 -0.043 -0.3111 3064015 Maybridge4_002855 CS/C(=N\c1ccc(Cl)cc1)/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B18 compound treatment 0.188 -0.0279 -0.7 0.185 -0.0207 -0.98 -1.1896 -0.9871 1450668 Maybridge4_002856 CNC(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B19 compound treatment 0.222 0.00612 0.15 0.226 0.0203 0.96 0.7888 0.8106 1567287 Maybridge4_002857 COc1cc(CSc2nnnn2c3ccc(C)cc3C)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B20 compound treatment 0.208 -0.00788 -0.2 0.208 0.00232 0.11 -0.0632 -0.2779 1505699 Maybridge4_002858 COC(=O)c1c(NC(=O)N(C)C)onc1c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B21 compound treatment 0.214 -0.00188 -0.05 0.215 0.00932 0.44 0.2781 0.6274 1506761 Maybridge4_002859 NCCSC(=S)NC1CCCCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B22 compound treatment 0.206 -0.00988 -0.25 0.202 -0.00368 -0.17 -0.2995 -0.9844 3064016 Maybridge4_002860 CN(C)/C=N/C1NC(=O)N(C)C(=N1)C2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B23 mock treatment 0.21 -0.00588 -0.15 0.21 0.00432 0.2 0.0394 0.1561 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 B24 mock treatment 0.224 0.00812 0.21 0.237 0.0313 1.48 1.1922 0.7976 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C01 compound treatment 0.233 0.0171 0.43 0.215 0.00932 0.44 0.6177 1.0 1030385 Maybridge4_002861 S=C(NC1CCCCC1)C(=S)NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C02 compound treatment 0.194 -0.0219 -0.55 0.194 -0.0117 -0.55 -0.7815 -1.0 3064017 Maybridge4_002862 Clc1ccc(cc1)C(=O)c2[n+]([N-]C#N)ccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C03 compound treatment 0.198 -0.0179 -0.45 0.197 -0.00868 -0.41 -0.6097 -0.9988 3179391 Maybridge4_002863 CCCn1c(n[nH]c1=O)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C04 compound treatment 0.29 0.0741 1.87 0.342 0.136 6.44 5.882 0.8764 3064018 Maybridge4_002864 O=C(/C=C/Sc1ccccn1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C05 compound treatment 0.203 -0.0129 -0.33 0.198 -0.00768 -0.36 -0.4868 -0.9985 3179392 Maybridge4_002865 CCNS(=O)(=O)c1ccc(Cl)cc1I 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C06 compound treatment 0.201 -0.0149 -0.38 0.198 -0.00768 -0.36 -0.5226 -0.9998 3064054 Maybridge4_002866 CC1C(O/C(=N\S(=O)(=O)c2ccc(Cl)cc2)/N1C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C07 compound treatment 0.197 -0.0189 -0.48 0.199 -0.00668 -0.32 -0.5607 -0.9799 1049317 Maybridge4_002867 OC(=O)CCNC(=O)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C08 compound treatment 0.199 -0.0169 -0.43 0.2 -0.00568 -0.27 -0.4915 -0.9751 3064055 Maybridge4_002868 Oc1c([I+]c2ccccc2)c(=O)[nH]c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C09 compound treatment 0.246 0.0301 0.76 0.234 0.0283 1.34 1.4853 0.9643 3064056 Maybridge4_002869 N#CC(Cc1ccccc1)(Cc2ccccc2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C10 compound treatment 0.117 -0.0989 -2.5 0.122 -0.0837 -3.96 -4.5648 -0.9755 1357025 Maybridge4_002870 CC1(C)c2cc(Cl)ccc2-n3c1cc(O)c(c4ccccc4)c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C11 compound treatment 0.194 -0.0219 -0.55 0.193 -0.0127 -0.6 -0.8149 -0.9992 1019915 Maybridge4_002871 Cc1ccc(cc1)C(O)c2nccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C12 compound treatment 0.185 -0.0309 -0.78 0.184 -0.0217 -1.02 -1.2766 -0.991 3064058 Maybridge4_002872 O/N=C/C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C13 compound treatment 0.197 -0.0189 -0.48 0.194 -0.0117 -0.55 -0.7278 -0.9974 3064059 Maybridge4_002873 CC(C)/C(=N/O)/c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C14 compound treatment 0.205 -0.0109 -0.27 0.204 -0.00168 -0.08 -0.2505 -0.8755 1733383 Maybridge4_002874 CCCCC1(CO)C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C15 compound treatment 0.188 -0.0279 -0.7 0.19 -0.0157 -0.74 -1.0224 -0.9997 1134906 Maybridge4_002875 NC(=O)NC1C(Oc2ccccc2C1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C16 compound treatment 0.193 -0.0229 -0.58 0.197 -0.00868 -0.41 -0.6991 -0.9859 1708436 Maybridge4_002876 CSc1[nH]nc(NS(=O)(=O)c2ccc(Cl)cc2)c1c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C17 compound treatment 0.152 -0.0639 -1.61 0.171 -0.0347 -1.64 -2.3011 -1.0 1325632 Maybridge4_002877 CCCCc1c(O)c2cccc3c4ccccc4n(c1=O)c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C18 compound treatment 0.191 -0.0249 -0.63 0.2 -0.00568 -0.27 -0.6345 -0.9279 3179393 Maybridge4_002878 O=C1NCCN1CC/N=C/c2ccc(C#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C19 compound treatment 0.197 -0.0189 -0.48 0.2 -0.00568 -0.27 -0.5273 -0.963 3064061 Maybridge4_002879 c1c2ccccc2c3ccc(oc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C20 compound treatment 0.157 -0.0589 -1.49 0.141 -0.0647 -3.06 -3.2146 -0.9453 1357662 Maybridge4_002880 CC(C)c1ccc(NN2C(=O)CC(C2=O)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C21 compound treatment 0.173 -0.0429 -1.08 0.164 -0.0417 -1.97 -2.1597 -0.9604 1704922 Maybridge4_002881 COc1cc(C)c2C3CCC4(C)C(O)CCC4C3CCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C22 compound treatment 0.188 -0.0279 -0.7 0.19 -0.0157 -0.74 -1.0224 -0.9997 1187010 Maybridge4_002882 Fc1ccc(C(=O)OCCn2ncc3ccccc3c2=O)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C23 mock treatment 0.201 -0.0149 -0.38 0.192 -0.0137 -0.65 -0.7232 -0.9667 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 C24 mock treatment 0.243 0.0271 0.69 0.206 3.21E-4 0.02 0.4957 0.7226 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D01 compound treatment 0.215 -8.75E-4 -0.02 0.216 0.0103 0.49 0.3294 0.6744 1248994 Maybridge4_002883 CC(C)(C)OC(=O)NC1CCN(CC1)C(=O)CSCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D02 compound treatment 0.174 -0.0419 -1.06 0.184 -0.0217 -1.02 -1.4733 -0.9999 3064062 Maybridge4_002884 Cc1ccc(/N=C/2\SC3(CC3)C(=O)N2c4ccc(C)cc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D03 compound treatment 0.229 0.0131 0.33 0.251 0.0453 2.14 1.7496 0.807 3179394 Maybridge4_002885 Clc1cccc(c1)/C(=C/C=C/c2ccccc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D04 compound treatment 0.204 -0.0119 -0.3 0.218 0.0123 0.58 0.1996 0.3046 3064063 Maybridge4_002886 Clc1cccc(/N=C/2\SC3(CC3)C(=O)N2c4cccc(Cl)c4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D05 compound treatment 0.197 -0.0189 -0.48 0.2 -0.00568 -0.27 -0.5273 -0.963 3179395 Maybridge4_002887 CCc1nn(C)c2c(=O)c(=O)c2n(C)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D06 compound treatment 0.21 -0.00588 -0.15 0.208 0.00232 0.11 -0.0274 -0.1485 3064064 Maybridge4_002888 CC1=NNC(=O)C1Oc2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D07 compound treatment 0.205 -0.0109 -0.27 0.202 -0.00368 -0.17 -0.3174 -0.9756 3179396 Maybridge4_002889 CSC(=N)Nc1c(Cl)cccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D08 compound treatment 0.227 0.0111 0.28 0.236 0.0303 1.43 1.2125 0.83 3179397 Maybridge4_002890 Cc1nc(nc(NCCNc2ccc(cn2)C(F)(F)F)c1Cl)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D09 compound treatment 0.205 -0.0109 -0.27 0.196 -0.00968 -0.46 -0.5179 -0.9703 3064065 Maybridge4_002891 Cc1cc(O)nc(SCC(=O)c2ccc(F)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D10 compound treatment 0.193 -0.0229 -0.58 0.211 0.00532 0.25 -0.2311 -0.3664 1513804 Maybridge4_002892 CCOC(=O)c1c(C)c(ccc1N(C)C)C2NC(=O)NC=C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D11 compound treatment 0.259 0.0431 1.09 0.245 0.0393 1.86 2.0854 0.9677 3064066 Maybridge4_002893 O=C(CSc1nc2ccccc2c(=O)n1Cc3ccco3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D12 compound treatment 0.203 -0.0129 -0.33 0.204 -0.00168 -0.08 -0.2863 -0.8545 3179501 Maybridge4_002894 CC(C)(C)c1ccc(cc1)/C(=N/O)/N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D13 compound treatment 0.221 0.00512 0.13 0.212 0.00632 0.3 0.3029 0.93 1669360 Maybridge4_002895 Clc1ccc(cc1)C(=O)Nc2cc(Cl)ccc2C(=O)OCC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D14 compound treatment 0.172 -0.0439 -1.11 0.188 -0.0177 -0.84 -1.3753 -0.9903 3064067 Maybridge4_002896 CC(C)Nc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D15 compound treatment 0.203 -0.0129 -0.33 0.203 -0.00268 -0.13 -0.3197 -0.9154 3064068 Maybridge4_002897 S=C(NC1CCCCC1)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D16 compound treatment 0.198 -0.0179 -0.45 0.2 -0.00568 -0.27 -0.5094 -0.9691 1715674 Maybridge4_002898 CN(C)c1nc(cc2C(=O)NC(=O)c21)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D17 compound treatment 0.199 -0.0169 -0.43 0.201 -0.00468 -0.22 -0.4581 -0.9532 3064069 Maybridge4_002899 CN(C)/C(=N/c1cc(C)c(C)cc1C)/NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D18 compound treatment 0.198 -0.0179 -0.45 0.191 -0.0147 -0.69 -0.8102 -0.9784 3179502 Maybridge4_002900 COc1ccc(/N=c/2\scc(C)n2C(=O)c3ccccc3Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D19 compound treatment 0.2 -0.0159 -0.4 0.204 -0.00168 -0.08 -0.3399 -0.8308 1153907 Maybridge4_002901 COc1ccc(OCC(O)CNC(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D20 compound treatment 0.198 -0.0179 -0.45 0.193 -0.0127 -0.6 -0.7434 -0.9903 3064070 Maybridge4_002902 Clc1cccc(Cl)c1c2cc(on2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D21 compound treatment 0.192 -0.0239 -0.6 0.194 -0.0117 -0.55 -0.8172 -0.999 1636805 Maybridge4_002903 Brc1ccc(OCC2CN(C(=O)O2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D22 compound treatment 0.198 -0.0179 -0.45 0.197 -0.00868 -0.41 -0.6097 -0.9988 3064071 Maybridge4_002904 CC(C)c1nc(/N=C/N(C)C)nc(=O)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D23 mock treatment 0.194 -0.0219 -0.55 0.197 -0.00868 -0.41 -0.6812 -0.9892 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 D24 mock treatment 0.199 -0.0169 -0.43 0.203 -0.00268 -0.13 -0.3912 -0.8791 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E01 compound treatment 0.22 0.00412 0.1 0.214 0.00832 0.39 0.3519 0.8647 3179503 Maybridge4_002905 O=C(CSc1ccccn1)Nc2ccccc2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E02 compound treatment 0.216 1.25E-4 0.0 0.216 0.0103 0.49 0.3473 0.7117 3179504 Maybridge4_002906 N#CC1(N=C2C=CC=CN2N=C1c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E03 compound treatment 0.233 0.0171 0.43 0.23 0.0243 1.15 1.1192 0.9109 3064072 Maybridge4_002907 O=C1OC2(CCCCC2)OC(=O)C1=Cc3ccoc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E04 compound treatment 0.216 1.25E-4 0.0 0.212 0.00632 0.3 0.2135 0.7145 3179505 Maybridge4_002908 FC(F)(F)c1cc(nc(S/C=C/C(=O)c2ccccc2)c1C#N)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E05 compound treatment 0.206 -0.00988 -0.25 0.207 0.00132 0.06 -0.1324 -0.5143 3064073 Maybridge4_002909 CNS(=O)(=O)c1ccc(Br)cc1I 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E06 compound treatment 0.209 -0.00688 -0.17 0.199 -0.00668 -0.32 -0.3462 -0.9605 3179506 Maybridge4_002910 CC(=O)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@H](OC(=O)C)[C@H]1OC(=O)C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E07 compound treatment 0.22 0.00412 0.1 0.213 0.00732 0.35 0.3185 0.881 1547193 Maybridge4_002911 CCNS(=O)(=O)c1cccc2c(N)cccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E08 compound treatment 0.107 -0.109 -2.75 0.107 -0.0987 -4.66 -5.245 -0.9683 1448662 Maybridge4_002912 CCc1c(O)c(Cc2ccccc2)c(=O)n(c3nccs3)c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E09 compound treatment 0.207 -0.00888 -0.22 0.199 -0.00668 -0.32 -0.3819 -0.986 3179507 Maybridge4_002913 CCOC(=O)C(C#N)C1(C(=NN(C1=O)c2ccccc2)C)c3c(C)nn(c3O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E10 compound treatment 0.216 1.25E-4 0.0 0.232 0.0263 1.24 0.8821 0.7089 3064074 Maybridge4_002914 Fc1ccc(cc1)C(=O)/C=C/S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E11 compound treatment 0.199 -0.0169 -0.43 0.202 -0.00368 -0.17 -0.4246 -0.9217 1495930 Maybridge4_002915 CC(C)C(OC(=O)c1ccccc1)c2nccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E12 compound treatment 0.228 0.0121 0.31 0.232 0.0263 1.24 1.0966 0.8557 1260619 Maybridge4_002916 COC(=O)c1sc2c(C)cc(Cl)c(C)c2c1C(=O)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E13 compound treatment 0.188 -0.0279 -0.7 0.185 -0.0207 -0.98 -1.1896 -0.9871 1268159 Maybridge4_002917 CCn1c(=O)cc(O)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E14 compound treatment 0.245 0.0291 0.74 0.246 0.0403 1.91 1.8685 0.9144 1134720 Maybridge4_002918 CCCCC1(COC(=O)c2ccc(OC)cc2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E15 compound treatment 0.215 -8.75E-4 -0.02 0.215 0.00932 0.44 0.2959 0.6708 3063981 Maybridge4_002919 Clc1cc(Cl)c2c(=O)cc(oc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E16 compound treatment 0.23 0.0141 0.36 0.266 0.0603 2.85 2.2689 0.7895 3063982 Maybridge4_002920 O=C(CSc1nc(SCC(=O)c2ccccc2)c3ccccc3n1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E17 compound treatment 0.098 -0.118 -2.98 0.091 -0.115 -5.42 -5.9407 -0.9603 1617223 Maybridge4_002921 Oc1c(Cc2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E18 compound treatment 0.217 0.00112 0.03 0.21 0.00432 0.2 0.1646 0.7979 3063983 Maybridge4_002922 Clc1ccc(CCN2C(=O)CSC2=S)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E19 compound treatment 0.214 -0.00188 -0.05 0.223 0.0173 0.82 0.5455 0.6651 3179508 Maybridge4_002923 CCc1c(C)oc2cc3ccccc3c2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E20 compound treatment 0.251 0.0351 0.89 0.207 0.00132 0.06 0.6721 0.755 1212790 Maybridge4_002924 O=C(CSc1nc2ccccc2c(=O)[nH]1)c3ccc(cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E21 compound treatment 0.182 -0.0339 -0.86 0.185 -0.0207 -0.98 -1.2968 -0.9978 3179509 Maybridge4_002925 CC(OC(=O)C)C1CCC2C3CC[C@H]4CC(=O)CCC4(C)C3CCC12C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E22 compound treatment 0.198 -0.0179 -0.45 0.198 -0.00768 -0.36 -0.5762 -0.9941 1296117 Maybridge4_002926 O=C(OCCn1ncc2ccccc2c1=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E23 mock treatment 0.196 -0.0199 -0.5 0.196 -0.00968 -0.46 -0.6788 -0.9989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 E24 mock treatment 0.207 -0.00888 -0.22 0.208 0.00232 0.11 -0.0811 -0.3245 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F01 compound treatment 0.223 0.00712 0.18 0.228 0.0223 1.06 0.8735 0.816 1646144 Maybridge4_002927 CCCCC1(CN2CCN(Cc3ccccc3)CC2)C(=O)N(N(C1=O)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F02 compound treatment 0.214 -0.00188 -0.05 0.209 0.00332 0.16 0.0775 0.4726 1353488 Maybridge4_002928 OC(COc1ccc(F)cc1)CS(=O)(=O)Cc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F03 compound treatment 0.282 0.0661 1.67 0.288 0.0823 3.89 3.9339 0.9288 3064021 Maybridge4_002929 CCc1ccc(cc1)/C(=C/C=C/c2ccccc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F04 compound treatment 0.206 -0.00988 -0.25 0.205 -6.79E-4 -0.03 -0.1992 -0.7915 1107774 Maybridge4_002930 Fc1ccc(NC(=S)C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F05 compound treatment 0.198 -0.0179 -0.45 0.199 -0.00668 -0.32 -0.5428 -0.9846 1733993 Maybridge4_002931 CCc1cccc(CC)c1NC(=S)Nc2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F06 compound treatment 0.212 -0.00388 -0.1 0.207 0.00132 0.06 -0.0251 -0.2161 3179510 Maybridge4_002932 FC(F)(F)c1ccc(cc1)C(=O)Nc2ccc(cc2)C3=NCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F07 compound treatment 0.231 0.0151 0.38 0.215 0.00932 0.44 0.582 0.9975 3064024 Maybridge4_002933 Cc1cccc(Cl)c1NC(=S)NC(Cc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F08 compound treatment 0.212 -0.00388 -0.1 0.209 0.00332 0.16 0.0418 0.2256 1491434 Maybridge4_002934 C1CN(CCO1)c2nc(ns2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F09 compound treatment 0.196 -0.0199 -0.5 0.202 -0.00368 -0.17 -0.4783 -0.8995 1641045 Maybridge4_002935 CC(C)(CO)NC(=S)NCC1CCCO1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F10 compound treatment 0.21 -0.00588 -0.15 0.209 0.00332 0.16 0.006 0.0277 3179511 Maybridge4_002936 O/N=C/c1c(F)cccc1F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F11 compound treatment 0.2 -0.0159 -0.4 0.204 -0.00168 -0.08 -0.3399 -0.8308 3179512 Maybridge4_002937 Sc1nc2ccccc2c(=O)n1c3ccc(Cl)c(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F12 compound treatment 0.204 -0.0119 -0.3 0.206 3.21E-4 0.02 -0.2016 -0.6705 3064025 Maybridge4_002938 Cc1cc(nn1c2ccccc2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F13 compound treatment 0.239 0.0231 0.58 0.221 0.0153 0.72 0.9256 0.9944 3064027 Maybridge4_002939 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F14 compound treatment 0.242 0.0261 0.66 0.249 0.0433 2.05 1.9152 0.89 3179513 Maybridge4_002940 CC(C)Sc1nc(cc(c1C#N)C(F)(F)F)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F15 compound treatment 0.214 -0.00188 -0.05 0.212 0.00632 0.3 0.1778 0.5876 3179514 Maybridge4_002941 CCOC(=O)c1ccc(NC(=N)SCc2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F16 compound treatment 0.201 -0.0149 -0.38 0.208 0.00232 0.11 -0.1883 -0.4807 3064028 Maybridge4_002942 Cc1onc(c1N)c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F17 compound treatment 0.205 -0.0109 -0.27 0.209 0.00332 0.16 -0.0834 -0.2634 3064029 Maybridge4_002943 Cc1cc(C)c(NC(=N)NN)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F18 compound treatment 0.193 -0.0229 -0.58 0.205 -6.79E-4 -0.03 -0.4316 -0.7452 3179515 Maybridge4_002944 COC(=O)c1c(noc1C(=O)NN)c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F19 compound treatment 0.134 -0.0819 -2.07 0.133 -0.0727 -3.44 -3.8932 -0.9706 1249379 Maybridge4_002945 COc1c(Cl)cccc1c2cn3ccc(C)cc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F20 compound treatment 0.214 -0.00188 -0.05 0.211 0.00532 0.25 0.1444 0.5639 1721352 Maybridge4_002946 Oc1nsc(Nc2ccccc2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F21 compound treatment 0.201 -0.0149 -0.38 0.203 -0.00268 -0.13 -0.3555 -0.8958 1132779 Maybridge4_002947 COc1ccc(COCC(O)CS(=O)(=O)c2ccc(OC)c(OC)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F22 compound treatment 0.213 -0.00288 -0.07 0.211 0.00532 0.25 0.1265 0.483 3064075 Maybridge4_002948 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F23 mock treatment 0.208 -0.00788 -0.2 0.204 -0.00168 -0.08 -0.1969 -0.9187 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 F24 mock treatment 0.215 -8.75E-4 -0.02 0.205 -6.79E-4 -0.03 -0.0383 -0.9835 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G01 compound treatment 0.25 0.0341 0.86 0.235 0.0293 1.39 1.5902 0.974 1511541 Maybridge4_002949 Fc1ccc(NC(=O)C(=S)NC2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G02 compound treatment 0.2 -0.0159 -0.4 0.205 -6.79E-4 -0.03 -0.3065 -0.7612 1391130 Maybridge4_002950 Clc1ccc(Nc2nnc3c4ccccc4c5ccccc5c3n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G03 compound treatment 0.196 -0.0199 -0.5 0.199 -0.00668 -0.32 -0.5786 -0.9749 3179516 Maybridge4_002951 CC1C(=NN(C1=O)c2ccccc2)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G04 compound treatment 0.242 0.0261 0.66 0.24 0.0343 1.62 1.6143 0.9215 3179517 Maybridge4_002952 Cc1ccc2[nH]c(S/C=C/C(=O)c3ccccc3)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G05 compound treatment 0.192 -0.0239 -0.6 0.192 -0.0137 -0.65 -0.8841 -0.9994 1247714 Maybridge4_002953 CNS(=O)(=O)c1c(I)ccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G06 compound treatment 0.199 -0.0169 -0.43 0.198 -0.00768 -0.36 -0.5584 -0.9968 3179612 Maybridge4_002954 CC(=O)N1[C@H](SC(C)(C)[C@@H]1C(=O)O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G07 compound treatment 0.209 -0.00688 -0.17 0.203 -0.00268 -0.13 -0.2124 -0.9879 1286617 Maybridge4_002955 COc1cc2OC(C)(C)CC(=O)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G08 compound treatment 0.21 -0.00588 -0.15 0.197 -0.00868 -0.41 -0.3951 -0.9056 3179613 Maybridge4_002956 CC(=O)OC(C#N)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G09 compound treatment 0.196 -0.0199 -0.5 0.2 -0.00568 -0.27 -0.5451 -0.9569 3064077 Maybridge4_002957 OC(=O)CCc1n[nH]c(=O)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G10 compound treatment 0.204 -0.0119 -0.3 0.206 3.21E-4 0.02 -0.2016 -0.6705 3064078 Maybridge4_002958 Cc1c(cnn1c2ccccc2)c3nnnn3c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G11 compound treatment 0.201 -0.0149 -0.38 0.2 -0.00568 -0.27 -0.4557 -0.9863 3179614 Maybridge4_002959 O=S(CC#N)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G12 compound treatment 0.229 0.0131 0.33 0.236 0.0303 1.43 1.2482 0.8484 3179615 Maybridge4_002960 FC(F)(F)c1cccc(OC(=O)c2cc3ccc4ccccc4c3s2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G13 compound treatment 0.205 -0.0109 -0.27 0.202 -0.00368 -0.17 -0.3174 -0.9756 3064081 Maybridge4_002961 CC(C)CC(C(O)c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G14 compound treatment 0.21 -0.00588 -0.15 0.224 0.0183 0.87 0.5074 0.5774 1388837 Maybridge4_002962 CCCCC1(COC(=O)Nc2cccc(Cl)c2)C(=O)N(N(C1=O)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G15 compound treatment 0.206 -0.00988 -0.25 0.203 -0.00268 -0.13 -0.2661 -0.9505 3064082 Maybridge4_002963 NC1=NC(C(N1)C(=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G16 compound treatment 0.194 -0.0219 -0.55 0.199 -0.00668 -0.32 -0.6143 -0.9646 3179616 Maybridge4_002964 CSc1nc2ccccc2c(=O)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G17 compound treatment 0.248 0.0321 0.81 0.249 0.0433 2.05 2.0224 0.918 3179617 Maybridge4_002965 O=c1ss/c(=N/Cc2ccccc2)/n1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G18 compound treatment 0.204 -0.0119 -0.3 0.207 0.00132 0.06 -0.1681 -0.5482 3064083 Maybridge4_002966 S=C(NCC1CC1)NCc2csc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G19 compound treatment 0.203 -0.0129 -0.33 0.195 -0.0107 -0.5 -0.5871 -0.9775 1378931 Maybridge4_002967 C(NC1CCCCC1)C(CNC2CCCCC2)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G20 compound treatment 0.197 -0.0189 -0.48 0.204 -0.00168 -0.08 -0.3936 -0.8135 3064084 Maybridge4_002968 CC(C)(C)c1ccc(NC(=O)c2cnccn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G21 compound treatment 0.199 -0.0169 -0.43 0.192 -0.0137 -0.65 -0.7589 -0.9796 1050158 Maybridge4_002969 COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G22 compound treatment 0.158 -0.0579 -1.46 0.157 -0.0487 -2.3 -2.6619 -0.9761 1218870 Maybridge4_002970 O=C(Nc1cccnc1)c2cc3CCc4ccccc4-c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G23 mock treatment 0.196 -0.0199 -0.5 0.201 -0.00468 -0.22 -0.5117 -0.932 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 G24 mock treatment 0.218 0.00212 0.05 0.2 -0.00568 -0.27 -0.1518 -0.5546 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H01 compound treatment 0.219 0.00312 0.08 0.216 0.0103 0.49 0.4009 0.811 1264780 Maybridge4_002971 COc1ccc(NC(=O)C2CC(=C(C)CC2C(=O)O)C)c(n1)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H02 compound treatment 0.202 -0.0139 -0.35 0.2 -0.00568 -0.27 -0.4379 -0.9913 1569864 Maybridge4_002972 COc1ccc(COCC(O)CS(=O)(=O)Cc2ccc(C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H03 compound treatment 0.191 -0.0249 -0.63 0.194 -0.0117 -0.55 -0.8351 -0.9979 1169171 Maybridge4_002973 OCCNN1C(=O)c2cccc3cccc(C1=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H04 compound treatment 0.203 -0.0129 -0.33 0.207 0.00132 0.06 -0.186 -0.5612 1600308 Maybridge4_002974 Cc1onc(c1C2=NCCO2)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H05 compound treatment 0.215 -8.75E-4 -0.02 0.23 0.0243 1.15 0.7974 0.6934 3179618 Maybridge4_002975 Cc1cccc(C)c1Nc2nc3c(C)cc(C)c(C)c3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H06 compound treatment 0.199 -0.0169 -0.43 0.197 -0.00868 -0.41 -0.5918 -0.9998 1417835 Maybridge4_002976 OC1CCCCC1S(=O)(=O)Cc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H07 compound treatment 0.206 -0.00988 -0.25 0.205 -6.79E-4 -0.03 -0.1992 -0.7915 3064223 Maybridge4_002977 CCC(CO)NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H08 compound treatment 0.199 -0.0169 -0.43 0.2 -0.00568 -0.27 -0.4915 -0.9751 3179619 Maybridge4_002978 Clc1ccc2oc(=S)n(Cc3ccccc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H09 compound treatment 0.203 -0.0129 -0.33 0.2 -0.00568 -0.27 -0.42 -0.9954 3064225 Maybridge4_002979 CNC(=S)NCCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H10 compound treatment 0.194 -0.0219 -0.55 0.203 -0.00268 -0.13 -0.4806 -0.8471 3179620 Maybridge4_002980 O=C(OCc1ccc2OCOc2c1)OCc3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H11 compound treatment 0.195 -0.0209 -0.53 0.2 -0.00568 -0.27 -0.563 -0.9508 3179621 Maybridge4_002981 Cc1cc(C)nc(NC(=S)c2ccc(NC(=O)/C=C/C(=O)O)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H12 compound treatment 0.202 -0.0139 -0.35 0.2 -0.00568 -0.27 -0.4379 -0.9913 3064227 Maybridge4_002982 NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H13 compound treatment 0.205 -0.0109 -0.27 0.201 -0.00468 -0.22 -0.3508 -0.9942 1447884 Maybridge4_002983 COc1cccc(C(=O)OCC(=O)c2ccccc2)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H14 compound treatment 0.22 0.00412 0.1 0.216 0.0103 0.49 0.4188 0.8393 3179622 Maybridge4_002984 CCOC(=O)c1cc(nc(S)c1C#N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H15 compound treatment 0.202 -0.0139 -0.35 0.2 -0.00568 -0.27 -0.4379 -0.9913 2077819 Maybridge4_002985 C[n+]1c(NC2CCCCC2)scc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H16 compound treatment 0.18 -0.0359 -0.91 0.194 -0.0117 -0.55 -1.0317 -0.9717 1009495 Maybridge4_002986 CC(C)(C)C1=CC(=O)C(=CC1=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H17 compound treatment 0.206 -0.00988 -0.25 0.203 -0.00268 -0.13 -0.2661 -0.9505 3179623 Maybridge4_002987 CCc1ccc(NC(=N)NC(=N)N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H18 compound treatment 0.193 -0.0229 -0.58 0.198 -0.00768 -0.36 -0.6656 -0.9748 1395086 Maybridge4_002988 Cc1nc(nc(O)c1Cl)C2(CC3CC4CC(C3)C2)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H19 compound treatment 0.205 -0.0109 -0.27 0.205 -6.79E-4 -0.03 -0.2171 -0.7843 1725570 Maybridge4_002989 CC(C)(C)C(=O)Nc1ccc(cc1)c2cc3cc(Cl)ccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H20 compound treatment 0.232 0.0161 0.41 0.216 0.0103 0.49 0.6333 0.996 1661405 Maybridge4_002990 Cc1ccc(NC(=S)C(C#N)C(=O)N)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H21 compound treatment 0.159 -0.0569 -1.44 0.157 -0.0487 -2.3 -2.644 -0.9744 1723738 Maybridge4_002991 Clc1ccc(N2C(CC(=O)NC2=S)c3ccccc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H22 compound treatment 0.199 -0.0169 -0.43 0.206 3.21E-4 0.02 -0.2909 -0.6815 3179624 Maybridge4_002992 OCc1noc(n1)c2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H23 mock treatment 0.199 -0.0169 -0.43 0.196 -0.00968 -0.46 -0.6252 -0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 H24 mock treatment 0.223 0.00712 0.18 0.204 -0.00168 -0.08 0.0713 0.3621 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I01 compound treatment 0.231 0.0151 0.38 0.235 0.0293 1.39 1.2505 0.8697 1401560 Maybridge4_002993 Clc1ccc(NC(=O)Nc2ccccc2)c(SCc3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I02 compound treatment 0.206 -0.00988 -0.25 0.202 -0.00368 -0.17 -0.2995 -0.9844 1509609 Maybridge4_002994 CCSc1nnc2nc3c4ccccc4c5ccccc5c3nn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I03 compound treatment 0.189 -0.0269 -0.68 0.172 -0.0337 -1.59 -1.6062 -0.9279 3179625 Maybridge4_002995 O=C/1N(N=C(Nc2ccccc2)\C1=C\Nc3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I04 compound treatment 0.207 -0.00888 -0.22 0.205 -6.79E-4 -0.03 -0.1813 -0.8001 3064579 Maybridge4_002996 Cn1cnnc1S/C=C/C(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I05 compound treatment 0.195 -0.0209 -0.53 0.203 -0.00268 -0.13 -0.4627 -0.8526 1063036 Maybridge4_002997 COc1cc(c(OC)cc1C(C)(C)C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I06 compound treatment 0.196 -0.0199 -0.5 0.198 -0.00768 -0.36 -0.612 -0.9873 3179626 Maybridge4_002998 CSc1ccc(cc1)C2N[C@@H](C(=O)O)C(C)(C)S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I07 compound treatment 0.215 -8.75E-4 -0.02 0.209 0.00332 0.16 0.0954 0.6015 1248980 Maybridge4_002999 CCNS(=O)(=O)c1ccc(cc1)c2oc3cc(ccc3c2Cl)S(=O)(=O)NCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I08 compound treatment 0.212 -0.00388 -0.1 0.208 0.00232 0.11 0.0083 0.0566 3064580 Maybridge4_003000 O=C/1N2CCCCSC2=N\C1=C\c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I09 compound treatment 0.217 0.00112 0.03 0.206 3.21E-4 0.02 0.0309 0.9569 1326747 Maybridge4_003001 CN(C)c1ccc(cc1)C2Nc3[nH]nc(C)c3C4=C2C(=O)CCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I10 compound treatment 0.207 -0.00888 -0.22 0.205 -6.79E-4 -0.03 -0.1813 -0.8001 3179627 Maybridge4_003002 S=c1[nH]nc(c2ccccc2)c(c1C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I11 compound treatment 0.202 -0.0139 -0.35 0.205 -6.79E-4 -0.03 -0.2707 -0.7686 3063889 Maybridge4_003003 COc1ccc2CC(=O)CCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I12 compound treatment 0.22 0.00412 0.1 0.234 0.0283 1.34 1.0205 0.7599 1333404 Maybridge4_003004 CCCC1C2C(ON1c3ccc(Cl)c(Cl)c3)C(=O)N(C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I13 compound treatment 0.198 -0.0179 -0.45 0.203 -0.00268 -0.13 -0.4091 -0.8717 3063891 Maybridge4_003005 CC(C)CC(C(=O)c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I14 compound treatment 0.204 -0.0119 -0.3 0.206 3.21E-4 0.02 -0.2016 -0.6705 1366549 Maybridge4_003006 Clc1cc(Cl)cc(c1)N2C(=O)CC(C2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I15 compound treatment 0.195 -0.0209 -0.53 0.195 -0.0107 -0.5 -0.7302 -0.9998 1552090 Maybridge4_003007 O=c1c(coc2ccccc12)c3nnn[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I16 compound treatment 0.182 -0.0339 -0.86 0.2 -0.00568 -0.27 -0.7954 -0.8862 1232818 Maybridge4_003008 CSc1nc2ccccc2c(=O)n1CC(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I17 compound treatment 0.209 -0.00688 -0.17 0.205 -6.79E-4 -0.03 -0.1456 -0.8237 3063892 Maybridge4_003009 COc1cc2ccc(=O)oc2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I18 compound treatment 0.213 -0.00288 -0.07 0.2 -0.00568 -0.27 -0.2412 -0.8673 3063893 Maybridge4_003010 CN/1\C(=N/C(=O)C)\NC(=O)\C1=C/c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I19 compound treatment 0.196 -0.0199 -0.5 0.2 -0.00568 -0.27 -0.5451 -0.9569 1630014 Maybridge4_003011 NC(CCc1ccccc1Cl)c2ccc3OCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I20 compound treatment 0.208 -0.00788 -0.2 0.206 3.21E-4 0.02 -0.13 -0.6512 1530797 Maybridge4_003012 CCC1(CC)COC2(OC1)C(=O)Nc3ccc(F)cc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I21 compound treatment 0.267 0.0511 1.29 0.254 0.0483 2.28 2.5292 0.9636 3063895 Maybridge4_003013 Cc1cc(oc2cc3ccccc3c12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I22 compound treatment 0.2 -0.0159 -0.4 0.202 -0.00368 -0.17 -0.4068 -0.9299 3179717 Maybridge4_003014 Cc1cccc(c1)n2ncc3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I23 mock treatment 0.207 -0.00888 -0.22 0.199 -0.00668 -0.32 -0.3819 -0.986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 I24 mock treatment 0.237 0.0211 0.53 0.21 0.00432 0.2 0.5221 0.9131 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J01 compound treatment 0.222 0.00612 0.15 0.219 0.0133 0.63 0.5548 0.8555 1715355 Maybridge4_003015 OC(=O)COCC(=O)Nc1cnccn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J02 compound treatment 0.194 -0.0219 -0.55 0.201 -0.00468 -0.22 -0.5475 -0.9191 1137874 Maybridge4_003016 Cc1cccc(C)c1n2c(n[nH]c2=S)C3CC4CCC3O4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J03 compound treatment 0.201 -0.0149 -0.38 0.194 -0.0117 -0.55 -0.6563 -0.9825 1593696 Maybridge4_003017 CN(C)N1C(=O)c2cccc3cccc(C1=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J04 compound treatment 0.202 -0.0139 -0.35 0.201 -0.00468 -0.22 -0.4044 -0.9753 3063897 Maybridge4_003018 CC(=O)Nc1ccc(Br)c(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J05 compound treatment 0.206 -0.00988 -0.25 0.211 0.00532 0.25 0.0013 0.0038 1249809 Maybridge4_003019 CC(C)c1ccc(Nc2nnns2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J06 compound treatment 0.199 -0.0169 -0.43 0.2 -0.00568 -0.27 -0.4915 -0.9751 1591476 Maybridge4_003020 CCN(CC)c1nc2ccccc2c(=O)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J07 compound treatment 0.226 0.0101 0.26 0.22 0.0143 0.68 0.6597 0.9115 1593840 Maybridge4_003021 CCN(CC)C(=S)Oc1ccccc1C(=O)Nc2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J08 compound treatment 0.207 -0.00888 -0.22 0.2 -0.00568 -0.27 -0.3485 -0.996 3063932 Maybridge4_003022 Clc1cc(Cl)cc(Oc2nc(ns2)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J09 compound treatment 0.2 -0.0159 -0.4 0.2 -0.00568 -0.27 -0.4736 -0.9809 1389101 Maybridge4_003023 OC(=O)CCC(=O)Nc1cccc(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J10 compound treatment 0.194 -0.0219 -0.55 0.201 -0.00468 -0.22 -0.5475 -0.9191 3063933 Maybridge4_003024 Cc1nc(S)c(C#N)c(C)c1CCC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J11 compound treatment 0.202 -0.0139 -0.35 0.203 -0.00268 -0.13 -0.3376 -0.9052 3179718 Maybridge4_003025 Cc1nnc(Nc2cccc(Cl)c2C)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J12 compound treatment 0.19 -0.0259 -0.65 0.198 -0.00768 -0.36 -0.7193 -0.9614 3063934 Maybridge4_003026 CNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J13 compound treatment 0.103 -0.113 -2.85 0.098 -0.108 -5.09 -5.6173 -0.9626 1446584 Maybridge4_003027 Cc1cc(Br)ccc1NC(=S)Nc2cccc(NC(=O)c3ccccc3O)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J14 compound treatment 0.225 0.00912 0.23 0.233 0.0273 1.29 1.0764 0.8204 3179719 Maybridge4_003028 CCOC(=O)c1cc(nc(O)c1C#N)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J15 compound treatment 0.222 0.00612 0.15 0.226 0.0203 0.96 0.7888 0.8106 3063936 Maybridge4_003029 O=c1cc(nc2scc(c3ccccc3)n12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J16 compound treatment 0.163 -0.0529 -1.34 0.202 -0.00368 -0.17 -1.0682 -0.7924 3179720 Maybridge4_003030 CCOC(=O)NC(=S)Nc1ccc(cc1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J17 compound treatment 0.199 -0.0169 -0.43 0.196 -0.00968 -0.46 -0.6252 -0.9994 3063937 Maybridge4_003031 Cc1nc(S)nc(O)c1CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J18 compound treatment 0.208 -0.00788 -0.2 0.203 -0.00268 -0.13 -0.2303 -0.9761 3179721 Maybridge4_003032 Sc1nnc([nH]1)C2(CC3CC4CC(C3)C2)C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J19 compound treatment 0.198 -0.0179 -0.45 0.202 -0.00368 -0.17 -0.4425 -0.9139 3063939 Maybridge4_003033 COc1ccc(CCn2c(=S)[nH]c3cc(ccc23)C(F)(F)F)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J20 compound treatment 0.202 -0.0139 -0.35 0.199 -0.00668 -0.32 -0.4713 -0.9986 3179722 Maybridge4_003034 N#Cc1ccc(cc1)C2SCCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J21 compound treatment 0.209 -0.00688 -0.17 0.211 0.00532 0.25 0.055 0.1798 3179723 Maybridge4_003035 FC(F)(F)c1cccc(c1)N2C(CC(=O)NC2=S)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J22 compound treatment 0.193 -0.0229 -0.58 0.195 -0.0107 -0.5 -0.7659 -0.9977 3063940 Maybridge4_003036 Oc1nnc(n2cccc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J23 mock treatment 0.203 -0.0129 -0.33 0.196 -0.00968 -0.46 -0.5537 -0.9861 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 J24 mock treatment 0.213 -0.00288 -0.07 0.208 0.00232 0.11 0.0262 0.199 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K01 compound treatment 0.22 0.00412 0.1 0.22 0.0143 0.68 0.5525 0.8065 1466072 Maybridge4_003037 CC(C)(C)c1ccc(CSCC(=O)Nc2ccccc2C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K02 compound treatment 0.223 0.00712 0.18 0.225 0.0193 0.91 0.7732 0.8306 1417054 Maybridge4_003038 COc1ccc(Cc2nc(n[nH]c2=S)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K03 compound treatment 0.208 -0.00788 -0.2 0.205 -6.79E-4 -0.03 -0.1635 -0.8106 1566854 Maybridge4_003039 Cc1ccc(C(=O)Nc2ccccc2)c(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K04 compound treatment 0.235 0.0191 0.48 0.213 0.00732 0.35 0.5866 0.9866 1404328 Maybridge4_003040 CCC1(CC)C(=O)c2cc3ccccc3cc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K05 compound treatment 0.193 -0.0229 -0.58 0.204 -0.00168 -0.08 -0.4651 -0.7967 1489684 Maybridge4_003041 CNC(=O)c1ccccc1Sc2ccccc2C(=O)NC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K06 compound treatment 0.211 -0.00488 -0.12 0.214 0.00832 0.39 0.191 0.4633 3179724 Maybridge4_003042 NC(=N)/N=C(\N)/Nc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K07 compound treatment 0.242 0.0261 0.66 0.282 0.0763 3.61 3.0183 0.8229 3063986 Maybridge4_003043 COC(=O)c1c2ccccc2c(C)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K08 compound treatment 0.2 -0.0159 -0.4 0.192 -0.0137 -0.65 -0.741 -0.9737 3179725 Maybridge4_003044 COc1ccc(/C=C\2/N=C3SC(C)C(=O)N3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K09 compound treatment 0.201 -0.0149 -0.38 0.2 -0.00568 -0.27 -0.4557 -0.9863 3063988 Maybridge4_003045 C/C(=C\c1ccccc1)/C(=N/O)/C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K10 compound treatment 0.187 -0.0289 -0.73 0.198 -0.00768 -0.36 -0.7729 -0.948 3179726 Maybridge4_003046 N#C/C(=C\C(=C\N1CCOCC1)\c2ccccc2)/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K11 compound treatment 0.216 1.25E-4 0.0 0.223 0.0173 0.82 0.5812 0.7098 1700846 Maybridge4_003047 CC(C)c1cc(C(C)C)c(c(c1)C(C)C)S(=O)(=O)n2ccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K12 compound treatment 0.196 -0.0199 -0.5 0.203 -0.00268 -0.13 -0.4449 -0.8585 1550463 Maybridge4_003048 O=C1CSCC(=O)N1c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K13 compound treatment 0.185 -0.0309 -0.78 0.198 -0.00768 -0.36 -0.8086 -0.9393 1209004 Maybridge4_003049 COC(=O)C1=C(O)C2(CC(=C(O)C(C1)(C2)C(=O)O)C(=O)OC)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K14 compound treatment 0.183 -0.0329 -0.83 0.198 -0.00768 -0.36 -0.8444 -0.931 3063990 Maybridge4_003050 FC(F)(F)Oc1ccc(/N=c/2\[nH]c(=O)c3ccccc3o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K15 compound treatment 0.203 -0.0129 -0.33 0.204 -0.00168 -0.08 -0.2863 -0.8545 3179727 Maybridge4_003051 FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(cn3)C(F)(F)F)cc2)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K16 compound treatment 0.172 -0.0439 -1.11 0.172 -0.0337 -1.59 -1.9102 -0.9844 3063992 Maybridge4_003052 COC(=O)/C=C\1/NCC(CNC1=O)OC(=O)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K17 compound treatment 0.205 -0.0109 -0.27 0.215 0.00932 0.44 0.1172 0.2256 1628564 Maybridge4_003053 C1Cc2nc(ccc2-c3ccccc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K18 compound treatment 0.192 -0.0239 -0.6 0.189 -0.0167 -0.79 -0.9843 -0.9913 3179728 Maybridge4_003054 CC1CC(CC(C)(C)C1)NC(=S)Nc2ccc(I)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K19 compound treatment 0.199 -0.0169 -0.43 0.197 -0.00868 -0.41 -0.5918 -0.9998 3063993 Maybridge4_003055 Cn1c(=O)n(C)c2ncn(CCCCn3cnc4n(C)c(=O)n(C)c(=O)c34)c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K20 compound treatment 0.188 -0.0279 -0.7 0.195 -0.0107 -0.5 -0.8553 -0.9866 3179729 Maybridge4_003056 CSc1cccc(c1)N2C(=O)C3CC=C(C)CC3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K21 compound treatment 0.199 -0.0169 -0.43 0.197 -0.00868 -0.41 -0.5918 -0.9998 1568172 Maybridge4_003057 OCC(C(O)c1ccccc1)N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K22 compound treatment 0.2 -0.0159 -0.4 0.206 3.21E-4 0.02 -0.2731 -0.6798 1396421 Maybridge4_003058 NNC(=O)c1cc2CCc3ccccc3-c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K23 mock treatment 0.2 -0.0159 -0.4 0.198 -0.00768 -0.36 -0.5405 -0.9987 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 K24 mock treatment 0.203 -0.0129 -0.33 0.214 0.00832 0.39 0.048 0.094 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L01 compound treatment 0.211 -0.00488 -0.12 0.212 0.00632 0.3 0.1242 0.3841 3179730 Maybridge4_003059 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Cc3c(O)c4ccccc4oc3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L02 compound treatment 0.203 -0.0129 -0.33 0.209 0.00332 0.16 -0.1191 -0.3297 3063994 Maybridge4_003060 FC(F)(F)c1cc(cc(c1)C(F)(F)F)N2C(=O)CC3(CCCC3)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L03 compound treatment 0.206 -0.00988 -0.25 0.212 0.00632 0.3 0.0348 0.0893 3179731 Maybridge4_003061 CCOc1ccc(Br)cc1/C=N/c2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L04 compound treatment 0.211 -0.00488 -0.12 0.214 0.00832 0.39 0.191 0.4633 1505741 Maybridge4_003062 CC(C)c1ccc(NS(=O)(=O)c2ccc(cc2)N3C(=O)CCC3=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L05 compound treatment 0.203 -0.0129 -0.33 0.213 0.00732 0.35 0.0146 0.0306 3064031 Maybridge4_003063 Nc1ccccc1NC(=S)Nc2ccccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L06 compound treatment 0.209 -0.00688 -0.17 0.211 0.00532 0.25 0.055 0.1798 3064032 Maybridge4_003064 CN(C)c1nc2ccccc2c(=O)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L07 compound treatment 0.2 -0.0159 -0.4 0.2 -0.00568 -0.27 -0.4736 -0.9809 3179732 Maybridge4_003065 CCN(CC)C(=S)Oc1ccc(I)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L08 compound treatment 0.209 -0.00688 -0.17 0.204 -0.00168 -0.08 -0.179 -0.9369 3179733 Maybridge4_003066 FC(F)(F)c1cc(Cl)c2nc(cn2c1)C(=O)NC(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L09 compound treatment 0.198 -0.0179 -0.45 0.2 -0.00568 -0.27 -0.5094 -0.9691 1015049 Maybridge4_003067 CC(=O)Nc1ccc(Cl)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L10 compound treatment 0.204 -0.0119 -0.3 0.204 -0.00168 -0.08 -0.2684 -0.8643 3064035 Maybridge4_003068 CCOC(=O)/C(=N/O)/C1=NN=C(N)SC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L11 compound treatment 0.198 -0.0179 -0.45 0.202 -0.00368 -0.17 -0.4425 -0.9139 3179734 Maybridge4_003069 CC(C)Nc1nnc(C)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L12 compound treatment 0.2 -0.0159 -0.4 0.2 -0.00568 -0.27 -0.4736 -0.9809 3064037 Maybridge4_003070 CN(C)C(=O)Nc1cc(C)n(n1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L13 compound treatment 0.208 -0.00788 -0.2 0.208 0.00232 0.11 -0.0632 -0.2779 3179735 Maybridge4_003071 Cc1cccc(C)c1/N=C/2\NC(C)(CO)CS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L14 compound treatment 0.214 -0.00188 -0.05 0.248 0.0423 2.0 1.3812 0.6902 1316254 Maybridge4_003072 Cc1cc2C(=O)NC(=O)c2c(Sc3ccc(Cl)cc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L15 compound treatment 0.205 -0.0109 -0.27 0.198 -0.00768 -0.36 -0.4511 -0.9906 3064038 Maybridge4_003073 Clc1ccc(cc1)c2csc3nc(cc(=O)n23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L16 compound treatment 0.206 -0.00988 -0.25 0.21 0.00432 0.2 -0.0321 -0.0995 1158628 Maybridge4_003074 CNC(=O)Nc1ccc(cc1Br)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L17 compound treatment 0.216 1.25E-4 0.0 0.219 0.0133 0.63 0.4475 0.7106 3064039 Maybridge4_003075 FC(F)(F)c1cc(cc(c1)C(F)(F)F)n2c(S)nc3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L18 compound treatment 0.21 -0.00588 -0.15 0.198 -0.00768 -0.36 -0.3617 -0.9222 1188106 Maybridge4_003076 Clc1cccc(Cl)c1c2nscc2NC(=O)NN3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L19 compound treatment 0.195 -0.0209 -0.53 0.201 -0.00468 -0.22 -0.5296 -0.9255 3064040 Maybridge4_003077 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2cn3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L20 compound treatment 0.146 -0.0699 -1.77 0.133 -0.0727 -3.44 -3.6786 -0.9522 3178150 Maybridge4_003078 CNC(=O)Oc1ccc(cc1)c2nc(CSc3ccc(Cl)cc3)cs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L21 compound treatment 0.206 -0.00988 -0.25 0.19 -0.0157 -0.74 -0.7006 -0.8958 1216087 Maybridge4_003079 CC(C)c1ccc(NCC(O)CSc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L22 compound treatment 0.215 -8.75E-4 -0.02 0.218 0.0123 0.58 0.3962 0.6798 3064086 Maybridge4_003080 OCc1nc(cs1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L23 mock treatment 0.202 -0.0139 -0.35 0.202 -0.00368 -0.17 -0.371 -0.9476 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 L24 mock treatment 0.21 -0.00588 -0.15 0.214 0.00832 0.39 0.1731 0.4117 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M01 compound treatment 0.219 0.00312 0.08 0.242 0.0363 1.72 1.27 0.7389 1228182 Maybridge4_003081 O=C(Nc1ccc2OCOc2c1)C(=S)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M02 compound treatment 0.215 -8.75E-4 -0.02 0.213 0.00732 0.35 0.2291 0.6606 3064088 Maybridge4_003082 CCOC(=O)CSc1nnc(c2ccccc2)c(=O)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M03 compound treatment 0.214 -0.00188 -0.05 0.22 0.0143 0.68 0.4452 0.656 3178151 Maybridge4_003083 CC1(C)OC(=O)C(=Cc2ccoc2)C(=O)O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M04 compound treatment 0.213 -0.00288 -0.07 0.21 0.00432 0.2 0.0931 0.4292 3178152 Maybridge4_003084 C[C@]1(O)CCC2C3CC[C@H]4CC(=O)/C(=C/c5ccccc5)/CC4(C)C3CCC21C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M05 compound treatment 0.199 -0.0169 -0.43 0.202 -0.00368 -0.17 -0.4246 -0.9217 2077623 Maybridge4_003085 CNC(=O)c1ccccc1[S+]2N(C)C(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M06 compound treatment 0.201 -0.0149 -0.38 0.205 -6.79E-4 -0.03 -0.2886 -0.7646 3064090 Maybridge4_003086 Cc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M07 compound treatment 0.204 -0.0119 -0.3 0.21 0.00432 0.2 -0.0678 -0.1868 3064091 Maybridge4_003087 FC(F)(F)C(=O)N1CCCc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M08 compound treatment 0.14 -0.0759 -1.92 0.225 0.0193 0.91 -0.7106 -0.3345 3178153 Maybridge4_003088 CN(C)/C=C/C=C/1\N=C(OC1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M09 compound treatment 0.208 -0.00788 -0.2 0.206 3.21E-4 0.02 -0.13 -0.6512 1045240 Maybridge4_003089 O(c1ccccc1)c2nc(Oc3ccccc3)nc(Oc4ccccc4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M10 compound treatment 0.061 -0.155 -3.92 0.062 -0.144 -6.79 -7.5716 -0.9658 1341049 Maybridge4_003090 Oc1c(Cc2ccccc2)c(=O)n(c3ccccc3)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M11 compound treatment 0.223 0.00712 0.18 0.221 0.0153 0.72 0.6395 0.8569 1250198 Maybridge4_003091 CCN1c2cc(NC(=O)CC)ccc2C(C)CC1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M12 compound treatment 0.205 -0.0109 -0.27 0.202 -0.00368 -0.17 -0.3174 -0.9756 1276296 Maybridge4_003092 COC(=O)c1cc(=O)n2CCSc2c1C(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M13 compound treatment 0.186 -0.0299 -0.76 0.193 -0.0127 -0.6 -0.9579 -0.9934 1660543 Maybridge4_003093 CCC(C)c1cc(N)nc2nc3ccccc3n12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M14 compound treatment 0.205 -0.0109 -0.27 0.203 -0.00268 -0.13 -0.284 -0.9381 1341769 Maybridge4_003094 Fc1ccc(cc1)N2C(=O)CC(C2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M15 compound treatment 0.231 0.0151 0.38 0.228 0.0223 1.06 1.0165 0.9057 3178154 Maybridge4_003095 CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M16 compound treatment 0.214 -0.00188 -0.05 0.219 0.0133 0.63 0.4118 0.652 3064093 Maybridge4_003096 OC(=O)c1ccccc1SC(CC(=O)c2ccc(F)cc2)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M17 compound treatment 0.193 -0.0229 -0.58 0.2 -0.00568 -0.27 -0.5988 -0.9391 3178155 Maybridge4_003097 Clc1ccccc1N/C=C\C2=NN=NC2c3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M18 compound treatment 0.197 -0.0189 -0.48 0.2 -0.00568 -0.27 -0.5273 -0.963 3064095 Maybridge4_003098 CN(C)NC(=S)NCc1ccc(F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M19 compound treatment 0.201 -0.0149 -0.38 0.19 -0.0157 -0.74 -0.79 -0.9505 3178156 Maybridge4_003099 CC(=O)OC1CCC2C3CC[C@H]4C[C@@H]5C[C@@H]5[C@H](O)C4(C)C3CCC12C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M20 compound treatment 0.2 -0.0159 -0.4 0.203 -0.00268 -0.13 -0.3733 -0.8871 1273753 Maybridge4_003100 S=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M21 compound treatment 0.201 -0.0149 -0.38 0.198 -0.00768 -0.36 -0.5226 -0.9998 3064162 Maybridge4_003101 CCOC(=O)/N=C(/c1ccc(Cl)cc1)\c2cc3ccccc3cn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M22 compound treatment 0.204 -0.0119 -0.3 0.207 0.00132 0.06 -0.1681 -0.5482 1623253 Maybridge4_003102 CCOC(=O)CC(Sc1ccccc1N)c2cc(OC)c(OC)c(OC)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M23 mock treatment 0.204 -0.0119 -0.3 0.203 -0.00268 -0.13 -0.3018 -0.9263 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 M24 mock treatment 0.212 -0.00388 -0.1 0.21 0.00432 0.2 0.0752 0.3318 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N01 compound treatment 0.333 0.117 2.96 0.283 0.0773 3.66 4.6786 0.9945 3178157 Maybridge4_003103 CN(C)c1ccc(/C=C(\C#N)/c2ccc(C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N02 compound treatment 0.22 0.00412 0.1 0.221 0.0153 0.72 0.5859 0.8007 3178158 Maybridge4_003104 FC(F)(F)Oc1ccc(OCc2n[nH]c(=S)o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N03 compound treatment 0.167 -0.0489 -1.24 0.17 -0.0357 -1.69 -2.0664 -0.9883 1090055 Maybridge4_003105 CC(C)c1ccc(cc1)N2Cc3cc(ccc3N=C2)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N04 compound treatment 0.207 -0.00888 -0.22 0.207 0.00132 0.06 -0.1145 -0.4916 3064190 Maybridge4_003106 FC(F)(F)Oc1ccc(OC(=O)C2=Cc3cc(Cl)ccc3OC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N05 compound treatment 0.193 -0.0229 -0.58 0.204 -0.00168 -0.08 -0.4651 -0.7967 3178159 Maybridge4_003107 Cc1cc(Cl)ccc1NC(=N)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N06 compound treatment 0.204 -0.0119 -0.3 0.205 -6.79E-4 -0.03 -0.235 -0.7782 3178160 Maybridge4_003108 FC(F)(F)c1cnc(NCCNC(=O)C(F)(F)Sc2ccccc2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N07 compound treatment 0.2 -0.0159 -0.4 0.202 -0.00368 -0.17 -0.4068 -0.9299 3064194 Maybridge4_003109 CCN(CC)C(=S)Oc1ccc(C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N08 compound treatment 0.198 -0.0179 -0.45 0.199 -0.00668 -0.32 -0.5428 -0.9846 3064195 Maybridge4_003110 CC(C)(C)CC(C)(C)NC(=O)c1cccc(/N=C/c2ccccc2O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N09 compound treatment 0.216 1.25E-4 0.0 0.217 0.0113 0.54 0.3807 0.7113 1463402 Maybridge4_003111 CCc1ccccc1NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N10 compound treatment 0.179 -0.0369 -0.93 0.181 -0.0247 -1.17 -1.4842 -0.9938 3064198 Maybridge4_003112 Clc1ccc(SC(=S)NC2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N11 compound treatment 0.253 0.0371 0.94 0.247 0.0413 1.95 2.045 0.9436 1288025 Maybridge4_003113 Clc1ccc(cc1)C(=O)COC(=O)c2ccccc2NCc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N12 compound treatment 0.209 -0.00688 -0.17 0.212 0.00632 0.3 0.0884 0.2557 3064199 Maybridge4_003114 OC(=O)c1cc(O)nc2c(cccc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N13 compound treatment 0.204 -0.0119 -0.3 0.212 0.00632 0.3 -0.001 -0.0023 3178161 Maybridge4_003115 CC1CCCC(C)N1C(=S)NCCCN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N14 compound treatment 0.205 -0.0109 -0.27 0.203 -0.00268 -0.13 -0.284 -0.9381 3178162 Maybridge4_003116 CCOC(=O)c1cc(nc(OC(=O)N(C)C)c1C#N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N15 compound treatment 0.193 -0.0229 -0.58 0.199 -0.00668 -0.32 -0.6322 -0.9595 3064201 Maybridge4_003117 COc1ccc(/N=C/2\SCC(=O)N2CCc3ccc(OC)c(OC)c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N16 compound treatment 0.193 -0.0229 -0.58 0.203 -0.00268 -0.13 -0.4985 -0.842 3178163 Maybridge4_003118 Clc1cn(CCC#N)cc(Cl)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N17 compound treatment 0.206 -0.00988 -0.25 0.215 0.00932 0.44 0.135 0.2666 3064203 Maybridge4_003119 CC1=NNC(=O)C1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N18 compound treatment 0.202 -0.0139 -0.35 0.209 0.00332 0.16 -0.137 -0.3565 1440599 Maybridge4_003120 CCOC(=O)Cn1c(noc1=O)c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N19 compound treatment 0.293 0.0771 1.95 0.305 0.0993 4.7 4.6989 0.9242 3178164 Maybridge4_003121 Cc1cc(C)c(OC(=O)/C=C/c2cccs2)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N20 compound treatment 0.199 -0.0169 -0.43 0.2 -0.00568 -0.27 -0.4915 -0.9751 3064205 Maybridge4_003122 CSc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N21 compound treatment 0.219 0.00312 0.08 0.216 0.0103 0.49 0.4009 0.811 1468063 Maybridge4_003123 CC(C)c1ccc(NCC(O)COc2ccc(Cl)c(Cl)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N22 compound treatment 0.2 -0.0159 -0.4 0.204 -0.00168 -0.08 -0.3399 -0.8308 3064206 Maybridge4_003124 O=C1CNC(=S)N1CCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N23 mock treatment 0.199 -0.0169 -0.43 0.203 -0.00268 -0.13 -0.3912 -0.8791 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 N24 mock treatment 0.232 0.0161 0.41 0.21 0.00432 0.2 0.4327 0.949 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O01 compound treatment 0.243 0.0271 0.69 0.251 0.0453 2.14 1.9999 0.889 1118081 Maybridge4_003125 NNC(=O)CNc1ccc2OCOc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O02 compound treatment 0.226 0.0101 0.26 0.237 0.0313 1.48 1.228 0.8172 3178165 Maybridge4_003126 CCOC(=O)c1cnc(S/C=C/C(=O)c2ccc(C)cc2)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O03 compound treatment 0.22 0.00412 0.1 0.219 0.0133 0.63 0.519 0.8131 1121873 Maybridge4_003127 OC(=O)c1ccccc1S(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O04 compound treatment 0.232 0.0161 0.41 0.229 0.0233 1.1 1.0678 0.9085 3064232 Maybridge4_003128 Clc1ccc(cc1)C(=O)O/C=C/C(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O05 compound treatment 0.213 -0.00288 -0.07 0.208 0.00232 0.11 0.0262 0.199 3178166 Maybridge4_003129 CNC(=O)c1cccc2cccc(Br)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O06 compound treatment 0.22 0.00412 0.1 0.213 0.00732 0.35 0.3185 0.881 3178167 Maybridge4_003130 COc1ccc(cc1)C(=O)/C=C/Nc2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O07 compound treatment 0.195 -0.0209 -0.53 0.207 0.00132 0.06 -0.329 -0.6191 3064235 Maybridge4_003131 N#CN=C(NC1CCCCC1)NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O08 compound treatment 0.246 0.0301 0.76 0.236 0.0303 1.43 1.5521 0.9562 3178168 Maybridge4_003132 Fc1ccc(cc1)C(=O)/C=C/Sc2nc3cc(Cl)ccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O09 compound treatment 0.209 -0.00688 -0.17 0.22 0.0143 0.68 0.3558 0.5091 1715504 Maybridge4_003133 CN1C(=O)C(Cc2ccccc2)(c3ccccc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O10 compound treatment 0.215 -8.75E-4 -0.02 0.21 0.00432 0.2 0.1288 0.6269 1565110 Maybridge4_003134 CN(C)C(=O)Oc1cc(C)n(C)c(=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O11 compound treatment 0.205 -0.0109 -0.27 0.218 0.0123 0.58 0.2175 0.3376 3064240 Maybridge4_003135 C/C=C(\C(=N\O)\C)/c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O12 compound treatment 0.215 -8.75E-4 -0.02 0.202 -0.00368 -0.17 -0.1386 -0.7907 1124022 Maybridge4_003136 CC(=O)n1c(cc(c(C#N)c1=O)c2ccc(C)cc2)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O13 compound treatment 0.155 -0.0609 -1.54 0.175 -0.0307 -1.45 -2.1138 -0.9996 1736617 Maybridge4_003137 COc1ccc(cc1)c2nc([nH]c(=O)c2C#N)N(C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O14 compound treatment 0.178 -0.0379 -0.96 0.172 -0.0337 -1.59 -1.8029 -0.9704 3178250 Maybridge4_003138 FC(F)(F)c1ccc(/C=C(\C#N)/c2c[nH]c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O15 compound treatment 0.207 -0.00888 -0.22 0.208 0.00232 0.11 -0.0811 -0.3245 1429244 Maybridge4_003139 CCOC(=O)Cc1c(C)[nH]c(C(=O)OCC)c1CC(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O16 compound treatment 0.204 -0.0119 -0.3 0.206 3.21E-4 0.02 -0.2016 -0.6705 1373405 Maybridge4_003140 CC(=O)SC1CC(=O)N(C1=O)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O17 compound treatment 0.231 0.0151 0.38 0.223 0.0173 0.82 0.8494 0.9399 3178251 Maybridge4_003141 O=C(C/C(=C\1/Cc2ccccc2C1=O)/c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O18 compound treatment 0.211 -0.00488 -0.12 0.218 0.0123 0.58 0.3247 0.5454 3064242 Maybridge4_003142 CN(C)NC(=S)NCc1ccc(C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O19 compound treatment 0.199 -0.0169 -0.43 0.194 -0.0117 -0.55 -0.6921 -0.9919 3178252 Maybridge4_003143 CCOC(=O)OC1CCC2C3CCC4=CC(=O)C(=C)CC4(C)C3CCC12C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O20 compound treatment 0.226 0.0101 0.26 0.218 0.0123 0.58 0.5929 0.9318 1442612 Maybridge4_003144 Cc1cc(NCn2ncc3ccccc3c2=O)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O21 compound treatment 0.224 0.00812 0.21 0.221 0.0153 0.72 0.6574 0.8732 3178253 Maybridge4_003145 Brc1ccc(cc1)c2cnc(/C=C/C=C/N3CCOCC3)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O22 compound treatment 0.174 -0.0419 -1.06 0.228 0.0223 1.06 -0.0025 -0.0017 1286622 Maybridge4_003146 O=C1c2ccccc2-c3c1c4ccccc4c(=O)n3CC5CC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O23 mock treatment 0.212 -0.00388 -0.1 0.203 -0.00268 -0.13 -0.1588 -0.992 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 O24 mock treatment 0.242 0.0261 0.66 0.248 0.0423 2.0 1.8817 0.8931 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P01 compound treatment 0.27 0.0541 1.37 0.263 0.0573 2.71 2.8837 0.9499 3178254 Maybridge4_003147 COc1ccc(/C=C(\C#N)/c2ccc(OC)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P02 compound treatment 0.283 0.0671 1.7 0.257 0.0513 2.43 2.9156 0.9847 1202102 Maybridge4_003148 COc1ccc(cc1OC)C2SC(=S)NC(=C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P03 compound treatment 0.247 0.0311 0.79 0.23 0.0243 1.15 1.3694 0.9829 3178255 Maybridge4_003149 O=C(NC(=S)N1CCCCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P04 compound treatment 0.223 0.00712 0.18 0.223 0.0173 0.82 0.7064 0.8425 3178256 Maybridge4_003150 Cc1cc(Sc2ccc(Cl)cc2)nc(n1)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P05 compound treatment 0.253 0.0371 0.94 0.231 0.0253 1.2 1.5101 0.9928 3064323 Maybridge4_003151 CCOC(=O)NC(=S)Nc1ccc(F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P06 compound treatment 0.226 0.0101 0.26 0.233 0.0273 1.29 1.0943 0.8311 1496124 Maybridge4_003152 Nc1nc(Cc2ccc(F)cc2F)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P07 compound treatment 0.24 0.0241 0.61 0.246 0.0403 1.91 1.7791 0.889 1646965 Maybridge4_003153 Oc1cc(O)n(Cc2ccco2)c(=S)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P08 compound treatment 0.258 0.0421 1.07 0.245 0.0393 1.86 2.0675 0.9651 3178257 Maybridge4_003154 COc1cc(NC(=O)C(Sc2nc(C)cc(C)c2C#N)c3ccccc3)c(OC)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P09 compound treatment 0.249 0.0331 0.84 0.268 0.0623 2.95 2.6754 0.8735 1555108 Maybridge4_003155 Sc1nc2ccccc2c(=O)n1CCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P10 compound treatment 0.246 0.0301 0.76 0.249 0.0433 2.05 1.9867 0.9092 1688911 Maybridge4_003156 CN(C(=O)N(C)C(=O)c1ccccc1)C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P11 compound treatment 0.162 -0.0539 -1.36 0.163 -0.0427 -2.02 -2.3898 -0.9817 1186033 Maybridge4_003157 CCNC(=S)Nc1ccc(NC(=O)c2ccccc2O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P12 compound treatment 0.245 0.0291 0.74 0.23 0.0243 1.15 1.3337 0.9768 3064360 Maybridge4_003158 CN(C)/C=N/c1nonc1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P13 compound treatment 0.253 0.0371 0.94 0.252 0.0463 2.19 2.2121 0.9285 3178258 Maybridge4_003159 COc1ccccc1/C=C(\C#N)/c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P14 compound treatment 0.23 0.0141 0.36 0.258 0.0523 2.47 2.0015 0.8009 1641024 Maybridge4_003160 CC(C)NC(=O)Oc1noc2ccc(Cl)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P15 compound treatment 0.238 0.0221 0.56 0.236 0.0303 1.43 1.4091 0.9158 3178259 Maybridge4_003161 CS/C(=N\c1c(C)cccc1C)/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P16 compound treatment 0.237 0.0211 0.53 0.24 0.0343 1.62 1.5249 0.8927 1687023 Maybridge4_003162 CC(C)(C)C(=O)Nc1cccc(c1)c2cc(no2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P17 compound treatment 0.239 0.0231 0.58 0.266 0.0603 2.85 2.4298 0.8347 3064362 Maybridge4_003163 Cc1nc(S)nc(O)c1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P18 compound treatment 0.239 0.0231 0.58 0.242 0.0363 1.72 1.6275 0.8973 1159384 Maybridge4_003164 COC(=O)c1c(NC(=O)NCc2ccccc2)onc1c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P19 compound treatment 0.317 0.101 2.56 0.289 0.0833 3.94 4.5931 0.9781 1135236 Maybridge4_003165 Clc1ccc(cc1)C(=O)Oc2ccccc2OCC(=O)NCc3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P20 compound treatment 0.256 0.0401 1.01 0.22 0.0143 0.68 1.1961 0.9807 3178260 Maybridge4_003166 CSc1nc(NC(=O)NS(=O)(=O)Cc2ccc(Cl)cc2Cl)nc(n1)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P21 compound treatment 0.257 0.0411 1.04 0.246 0.0403 1.91 2.0831 0.9594 1287410 Maybridge4_003167 CSc1nc2ccccc2c(=O)n1c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P22 compound treatment 0.247 0.0311 0.79 0.219 0.0133 0.63 1.0017 0.9939 3178261 Maybridge4_003168 COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P23 mock treatment 0.251 0.0351 0.89 0.23 0.0243 1.15 1.441 0.9919 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2057 P24 mock treatment 0.257 0.0411 1.04 0.245 0.0393 1.86 2.0496 0.9623 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A01 compound treatment 0.243 0.028 0.71 0.241 0.027 1.28 1.4026 0.9612 3064365 Maybridge4_003169 Clc1ccccc1CN2C(=O)CNC2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A02 compound treatment 0.22 0.00497 0.13 0.224 0.01 0.47 0.4231 0.865 3178262 Maybridge4_003170 Cc1cc(SCC(=O)NN)c(C)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A03 compound treatment 0.215 -3.13E-5 0.0 0.243 0.029 1.37 0.9688 0.7067 1123055 Maybridge4_003171 Clc1ccccc1OCCN2C(=O)CNC2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A04 compound treatment 0.215 -3.13E-5 0.0 0.22 0.006 0.28 0.2 0.7051 3178263 Maybridge4_003172 CC(=O)N1c2ccccc2C=Cc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A05 compound treatment 0.208 -0.00703 -0.18 0.215 0.001 0.05 -0.0923 -0.5016 3178264 Maybridge4_003173 COc1nc(NC(=O)NS(=O)(=O)Nc2cccc3cccnc23)nc(OC)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A06 compound treatment 0.211 -0.00403 -0.1 0.212 -0.002 -0.09 -0.1389 -0.9993 1697760 Maybridge4_003174 S=C(NC1CC2CC1C=C2)Nc3ccc4[nH]ccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A07 compound treatment 0.237 0.022 0.56 0.245 0.031 1.47 1.429 0.9118 3064405 Maybridge4_003175 CNc1nc2c(Cl)cc(Cl)cc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A08 compound treatment 0.215 -3.13E-5 0.0 0.217 0.003 0.14 0.0997 0.7032 3064407 Maybridge4_003176 CC(C)OC(=S)Nc1cccc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A09 compound treatment 0.216 9.69E-4 0.02 0.22 0.006 0.28 0.2179 0.7653 3178265 Maybridge4_003177 CCN(C(=O)c1cnccc1C(F)(F)F)c2c(C)cccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A10 compound treatment 0.21 -0.00503 -0.13 0.21 -0.004 -0.19 -0.2237 -0.9814 1316937 Maybridge4_003178 Cc1ccc(C)c(COc2ccc(C)nc2NC(=S)NCc3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A11 compound treatment 0.229 0.014 0.35 0.22 0.006 0.28 0.4503 0.9941 3064408 Maybridge4_003179 CC1(C)ONC(=O)N(C1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A12 compound treatment 0.221 0.00597 0.15 0.224 0.01 0.47 0.441 0.8887 1490878 Maybridge4_003180 COc1ccccc1C2CCN(CC2)C(=O)c3cccnc3Sc4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A13 compound treatment 0.238 0.023 0.58 0.229 0.015 0.71 0.912 0.9951 3064412 Maybridge4_003181 FC(F)(F)c1cccc(c1)n2c(noc2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A14 compound treatment 0.219 0.00397 0.1 0.215 0.001 0.05 0.1044 0.941 1158023 Maybridge4_003182 Sc1nnc(CSCc2cccc3ccccc23)n1C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A15 compound treatment 0.252 0.037 0.93 0.266 0.052 2.46 2.3991 0.9122 3064413 Maybridge4_003183 Brc1ccc(cc1)C(=O)CSc2nc(c3cccs3)c(C#N)c(=O)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A16 compound treatment 0.23 0.015 0.38 0.225 0.011 0.52 0.6353 0.9878 1059941 Maybridge4_003184 OC(=O)c1cc2cc(Cl)ccc2oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A17 compound treatment 0.201 -0.014 -0.35 0.209 -0.005 -0.24 -0.418 -0.9805 3178266 Maybridge4_003185 Cc1cc(C)cc(Sc2ccc3nnc(c4ccccc4)n3n2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A18 compound treatment 0.314 0.099 2.5 0.325 0.111 5.25 5.4798 0.9426 3178267 Maybridge4_003186 CC(C)c1ccc(/C=C/2\CSc3ccccc3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A19 compound treatment 0.235 0.02 0.5 0.238 0.024 1.13 1.1592 0.9335 3064415 Maybridge4_003187 Cc1cc(Cc2ccc(Cl)cc2)c(=O)[nH]n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A20 compound treatment 0.224 0.00897 0.23 0.263 0.049 2.32 1.7983 0.7726 3178268 Maybridge4_003188 O=C(/C=C\1/Nc2ccccc2OC1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A21 compound treatment 0.226 0.011 0.28 0.229 0.015 0.71 0.6975 0.9161 3064418 Maybridge4_003189 CCOC(=O)CSc1nc2cccnc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A22 compound treatment 0.257 0.042 1.06 0.271 0.057 2.69 2.6557 0.917 3178269 Maybridge4_003190 COc1ccc(cc1)C2=Nc3ccccc3SC(C2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A23 mock treatment 0.257 0.042 1.06 0.237 0.023 1.09 1.5191 0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 A24 mock treatment 0.244 0.029 0.73 0.238 0.024 1.13 1.3201 0.9776 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B01 compound treatment 0.217 0.00197 0.05 0.217 0.003 0.14 0.1355 0.9014 1225177 Maybridge4_003191 CCOC(=O)c1c(C)c(=O)oc2n(nc(O)c12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B02 compound treatment 0.211 -0.00403 -0.1 0.214 0.0 0.0 -0.0721 -0.7071 1739696 Maybridge4_003192 O=C1N(Cc2ccccc2)S(=O)(=O)c3ccccc3S(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B03 compound treatment 0.213 -0.00203 -0.05 0.206 -0.008 -0.38 -0.3037 -0.7958 3064449 Maybridge4_003193 CC(=O)OC[C@H]1O[C@@H](NC(=O)N)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B04 compound treatment 0.214 -0.00103 -0.03 0.209 -0.005 -0.24 -0.1856 -0.7804 2101805 Maybridge4_003194 CCC(=O)NC(Nc1ccc(O)cc1)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B05 compound treatment 0.222 0.00697 0.18 0.227 0.013 0.61 0.5591 0.8746 1443369 Maybridge4_003195 CCc1ccc2oc3nc(N)c(C#N)cc3c(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B06 compound treatment 0.223 0.00797 0.2 0.221 0.007 0.33 0.3765 0.9717 1585673 Maybridge4_003196 CCOC(=O)CCc1ccc(OCc2ccccc2)c(I)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B07 compound treatment 0.208 -0.00703 -0.18 0.215 0.001 0.05 -0.0923 -0.5016 3064452 Maybridge4_003197 CC(=O)OC[C@H]1OC[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B08 compound treatment 0.222 0.00697 0.18 0.224 0.01 0.47 0.4589 0.9095 3178366 Maybridge4_003198 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B09 compound treatment 0.21 -0.00503 -0.13 0.212 -0.002 -0.09 -0.1568 -0.9893 1005564 Maybridge4_003199 CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B10 compound treatment 0.107 -0.108 -2.73 0.111 -0.103 -4.87 -5.3744 -0.9626 3178367 Maybridge4_003200 Cc1nn(c(O)c1Cc2c(Cl)cccc2Cl)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B11 compound treatment 0.204 -0.011 -0.28 0.209 -0.005 -0.24 -0.3643 -0.9966 1167085 Maybridge4_003201 COc1ccc(CC2CCc3ncc(C)cc3C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B12 compound treatment 0.207 -0.00803 -0.2 0.212 -0.002 -0.09 -0.2104 -0.9395 3178368 Maybridge4_003202 N/N=C(/Cn1nnc(n1)N2CCCCC2)\c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B13 compound treatment 0.216 9.69E-4 0.02 0.21 -0.004 -0.19 -0.1164 -0.6104 3064453 Maybridge4_003203 S=c1sc2ccccc2n1CCn3c(=S)sc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B14 compound treatment 0.219 0.00397 0.1 0.213 -0.001 -0.05 0.0375 0.3383 1238987 Maybridge4_003204 CCCc1c(C)nc(SCC(=O)C(C)(C)C)nc1OC(=O)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B15 compound treatment 0.251 0.036 0.91 0.247 0.033 1.56 1.7461 0.967 3178369 Maybridge4_003205 CC1CN=C(S1)N(CCc2ccccc2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B16 compound treatment 0.207 -0.00803 -0.2 0.211 -0.003 -0.14 -0.2439 -0.9846 1004236 Maybridge4_003206 Cc1ccccc1NC(=N)NC(=N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B17 compound treatment 0.222 0.00697 0.18 0.214 0.0 0.0 0.1246 0.7071 1381247 Maybridge4_003207 Sc1nnc(CCCc2nnc(S)o2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B18 compound treatment 0.212 -0.00303 -0.08 0.209 -0.005 -0.24 -0.2213 -0.8907 1184925 Maybridge4_003208 CN(C)C(=O)Oc1nc(SCC(=O)c2ccc(Cl)cc2)nc(C)c1CC(=C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B19 compound treatment 0.187 -0.028 -0.71 0.188 -0.026 -1.23 -1.3702 -0.9658 3064457 Maybridge4_003209 COc1ccccc1C2CCN(CCCOc3ccc(Cl)cc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B20 compound treatment 0.205 -0.01 -0.25 0.209 -0.005 -0.24 -0.3465 -0.9994 3178370 Maybridge4_003210 CCNC(=S)NCC1CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B21 compound treatment 0.152 -0.063 -1.59 0.152 -0.062 -2.93 -3.1993 -0.959 1489027 Maybridge4_003211 Oc1c(Cl)c(=O)n(Cc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B22 compound treatment 0.217 0.00197 0.05 0.218 0.004 0.19 0.1689 0.8638 1250091 Maybridge4_003212 O=C(Nc1ccc(cc1)S(=O)(=O)NC2(CC3CC4CC(C3)C2)C4)C5CC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B23 mock treatment 0.218 0.00297 0.08 0.209 -0.005 -0.24 -0.1141 -0.4599 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 B24 mock treatment 0.236 0.021 0.53 0.226 0.012 0.57 0.776 0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C01 compound treatment 0.163 -0.052 -1.32 0.173 -0.041 -1.94 -2.3007 -0.9822 3064501 Maybridge4_003213 O=C(Nc1ccccc1)Nc2ccc3nnsc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C02 compound treatment 0.185 -0.03 -0.76 0.197 -0.017 -0.8 -1.1052 -0.9996 1507422 Maybridge4_003214 CC(C)(C)c1ccc(OCC(=O)n2ncc(C#N)c2N)c(c1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C03 compound treatment 0.198 -0.017 -0.43 0.199 -0.015 -0.71 -0.8059 -0.9714 1402640 Maybridge4_003215 COc1ccc(OCCN2C(=O)CNC2=S)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C04 compound treatment 0.149 -0.066 -1.67 0.154 -0.06 -2.84 -3.1861 -0.9681 1499674 Maybridge4_003216 Cc1ccc2N(CCCc2c1)C(=O)CC(=O)N3CCCc4cc(C)ccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C05 compound treatment 0.196 -0.019 -0.48 0.191 -0.023 -1.09 -1.1091 -0.9328 3064504 Maybridge4_003217 CC(C)c1ccc(NC(=S)Sc2ccc(F)cc2F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C06 compound treatment 0.199 -0.016 -0.41 0.202 -0.012 -0.57 -0.6877 -0.9864 1213648 Maybridge4_003218 Cc1ccc(CC(=S)N2CCOCC2)cn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C07 compound treatment 0.192 -0.023 -0.58 0.185 -0.029 -1.37 -1.3811 -0.9273 3178371 Maybridge4_003219 CCN(C(=O)c1cnccc1C(F)(F)F)c2nc3cc(Cl)ccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C08 compound treatment 0.215 -3.13E-5 0.0 0.21 -0.004 -0.19 -0.1343 -0.7101 1153252 Maybridge4_003220 COc1cc2cc(OCc3c(F)cccc3Cl)nc(C)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C09 compound treatment 0.203 -0.012 -0.3 0.203 -0.011 -0.52 -0.5828 -0.9674 3178372 Maybridge4_003221 CSc1cc(c(cn1)C(=O)Nc2c(C)cccc2C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C10 compound treatment 0.195 -0.02 -0.51 0.198 -0.016 -0.76 -0.8929 -0.981 3064507 Maybridge4_003222 CCC/N=c/1\ssc(=O)n1CCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C11 compound treatment 0.19 -0.025 -0.63 0.194 -0.02 -0.95 -1.116 -0.9809 3178373 Maybridge4_003223 COc1nccc(c1C(=O)NC(=O)Nc2c(C)cccc2C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C12 compound treatment 0.225 0.00997 0.25 0.217 0.003 0.14 0.2785 0.963 3064509 Maybridge4_003224 FC(F)(F)c1ccc(NC(=O)CSCc2cccc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C13 compound treatment 0.195 -0.02 -0.51 0.194 -0.02 -0.95 -1.0267 -0.9572 1304317 Maybridge4_003225 Clc1cccc(c1)c2noc(=O)n2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C14 compound treatment 0.199 -0.016 -0.41 0.201 -0.013 -0.61 -0.7212 -0.9796 1154699 Maybridge4_003226 CC(C)COC(=O)c1cn(C2CCCCC2)c3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C15 compound treatment 0.193 -0.022 -0.56 0.196 -0.018 -0.85 -0.9956 -0.9789 1407275 Maybridge4_003227 COC(=O)C1c2ccccc2Oc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C16 compound treatment 0.194 -0.021 -0.53 0.198 -0.016 -0.76 -0.9108 -0.9851 1661086 Maybridge4_003228 COc1ccc(CC2C(=O)OC(C)(C)OC2=O)c(Cl)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C17 compound treatment 0.197 -0.018 -0.46 0.199 -0.015 -0.71 -0.8238 -0.9772 3178374 Maybridge4_003229 CC1=C(Sc2ccccc2N1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C18 compound treatment 0.245 0.03 0.76 0.277 0.063 2.98 2.6417 0.8596 3064548 Maybridge4_003230 O=C1/C(=C/c2c[nH]c3ccccc23)/CSc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C19 compound treatment 0.194 -0.021 -0.53 0.192 -0.022 -1.04 -1.1114 -0.9515 3178375 Maybridge4_003231 Cc1cc(Cc2cccs2)c(=O)[nH]n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C20 compound treatment 0.262 0.047 1.19 0.235 0.021 0.99 1.5417 0.996 1550561 Maybridge4_003232 OC(COc1ccc(F)cc1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C21 compound treatment 0.188 -0.027 -0.68 0.192 -0.022 -1.04 -1.2187 -0.9793 1029711 Maybridge4_003233 CCOC(=O)c1cc(=O)c2ccc(OCc3ccccc3)cc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C22 compound treatment 0.208 -0.00703 -0.18 0.203 -0.011 -0.52 -0.4934 -0.8978 3178376 Maybridge4_003234 Oc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C23 mock treatment 0.195 -0.02 -0.51 0.194 -0.02 -0.95 -1.0267 -0.9572 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 C24 mock treatment 0.211 -0.00403 -0.1 0.207 -0.007 -0.33 -0.3061 -0.8839 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D01 compound treatment 0.224 0.00897 0.23 0.215 0.001 0.05 0.1938 0.8365 1653141 Maybridge4_003235 Nc1cc(=O)[nH]c(=O)n1c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D02 compound treatment 0.201 -0.014 -0.35 0.203 -0.011 -0.52 -0.6185 -0.9826 3178377 Maybridge4_003236 CNS(=O)(=O)c1ccc(cc1S(=O)c2ccccc2C(=O)O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D03 compound treatment 0.21 -0.00503 -0.13 0.21 -0.004 -0.19 -0.2237 -0.9814 1915933 Maybridge4_003237 COC(=O)Nc1nc2cc(ccc2[nH]1)c3n[nH]c(=O)c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D04 compound treatment 0.109 -0.106 -2.68 0.116 -0.098 -4.63 -5.1715 -0.9662 1252966 Maybridge4_003238 Oc1c(c2ccccc2)c(=O)[nH]c3ccc(F)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D05 compound treatment 0.222 0.00697 0.18 0.221 0.007 0.33 0.3586 0.9565 3178378 Maybridge4_003239 Brc1ccc(cc1)C(=O)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D06 compound treatment 0.106 -0.109 -2.76 0.145 -0.069 -3.26 -4.2557 -0.9965 3064551 Maybridge4_003240 CCN1C(=O)N(CC)C(=O)C(=Cc2c(O)n(CC)c(=O)n(CC)c2=O)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D07 compound treatment 0.215 -3.13E-5 0.0 0.203 -0.011 -0.52 -0.3683 -0.7082 3178379 Maybridge4_003241 CC(=O)O[C@@H]1CO[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)c2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D08 compound treatment 0.207 -0.00803 -0.2 0.207 -0.007 -0.33 -0.3776 -0.9725 3178380 Maybridge4_003242 CC1(C)c2ccccc2N3CC(=O)NC31/C=C/c4ccc(cc4)N5CCOCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D09 compound treatment 0.168 -0.047 -1.19 0.165 -0.049 -2.32 -2.4787 -0.952 1190502 Maybridge4_003243 Clc1ccc2n(CN3CCCCC3)c4ccc(Cl)cc4c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D10 compound treatment 0.18 -0.035 -0.89 0.18 -0.034 -1.61 -1.7628 -0.9606 3064581 Maybridge4_003244 CNC(=S)Nc1cc(Cl)cc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D11 compound treatment 0.206 -0.00903 -0.23 0.2 -0.014 -0.66 -0.6294 -0.8991 1208488 Maybridge4_003245 OC(=O)CCC1CCCCCCCCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D12 compound treatment 0.203 -0.012 -0.3 0.202 -0.012 -0.57 -0.6162 -0.9573 3064582 Maybridge4_003246 O/N=C(/Cn1nnc(n1)N2CCCC2)\c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D13 compound treatment 0.212 -0.00303 -0.08 0.2 -0.014 -0.66 -0.5222 -0.7838 3064584 Maybridge4_003247 C([n+]1ccccc1)[n+]2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D14 compound treatment 0.19 -0.025 -0.63 0.196 -0.018 -0.85 -1.0492 -0.9894 3178381 Maybridge4_003248 Cc1nc(SCC(=O)C(C)(C)C)nc(O)c1Cc2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D15 compound treatment 0.187 -0.028 -0.71 0.207 -0.007 -0.33 -0.7351 -0.9399 3178382 Maybridge4_003249 CC(N(C(=O)Nc1ccc(Cl)cc1)C2=NCC(C)S2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D16 compound treatment 0.194 -0.021 -0.53 0.192 -0.022 -1.04 -1.1114 -0.9515 3064586 Maybridge4_003250 CC(C)(C)c1cs/c(=N\c2ccc(F)cc2F)/o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D17 compound treatment 0.243 0.028 0.71 0.273 0.059 2.79 2.4722 0.8592 3178383 Maybridge4_003251 C(CCc1nnc(SCc2ccccc2)o1)Cc3nnc(SCc4ccccc4)o3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D18 compound treatment 0.232 0.017 0.43 0.237 0.023 1.09 1.0722 0.9173 3064589 Maybridge4_003252 FC(F)(F)c1ccc(Cl)c(Nc2ncnc(n2)n3cccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D19 compound treatment 0.199 -0.016 -0.41 0.198 -0.016 -0.76 -0.8214 -0.9572 1521138 Maybridge4_003253 COc1ccc(CCNC(=O)C2CCCCC2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D20 compound treatment 0.212 -0.00303 -0.08 0.209 -0.005 -0.24 -0.2213 -0.8907 2078178 Maybridge4_003254 CC(C)[n+]1c(C)csc1Nc2ccc(F)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D21 compound treatment 0.184 -0.031 -0.78 0.199 -0.015 -0.71 -1.0562 -0.9987 1308049 Maybridge4_003255 O=c1cc(NCc2ccccc2)[nH]nc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D22 compound treatment 0.188 -0.027 -0.68 0.191 -0.023 -1.09 -1.2521 -0.975 3178478 Maybridge4_003256 CCCC1=NNC(=O)C1Cc2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D23 mock treatment 0.203 -0.012 -0.3 0.198 -0.016 -0.76 -0.7499 -0.9199 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 D24 mock treatment 0.212 -0.00303 -0.08 0.217 0.003 0.14 0.0461 0.2859 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E01 compound treatment 0.225 0.00997 0.25 0.243 0.029 1.37 1.1476 0.8233 3064592 Maybridge4_003257 CSC1=NCC(=O)N1Cc2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E02 compound treatment 0.206 -0.00903 -0.23 0.206 -0.008 -0.38 -0.4289 -0.9708 1522772 Maybridge4_003258 CCCCc1cc(C)c2ncc(C(=O)O)c(O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E03 compound treatment 0.209 -0.00603 -0.15 0.21 -0.004 -0.19 -0.2415 -0.9943 1340715 Maybridge4_003259 CC(C)NC(=O)N(Cc1cccs1)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E04 compound treatment 0.115 -0.1 -2.53 0.11 -0.104 -4.92 -5.2648 -0.9522 1280280 Maybridge4_003260 Oc1c(c2ccccc2)c(=O)n3c4ccccc4c5cccc1c53 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E05 compound treatment 0.198 -0.017 -0.43 0.207 -0.007 -0.33 -0.5385 -0.9915 3178479 Maybridge4_003261 COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)c3CS(=O)(=O)CCc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E06 compound treatment 0.206 -0.00903 -0.23 0.209 -0.005 -0.24 -0.3286 -0.9999 1428973 Maybridge4_003262 COC(=O)C1=C(C)NC(=O)CC1c2ccccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E07 compound treatment 0.21 -0.00503 -0.13 0.207 -0.007 -0.33 -0.3239 -0.9137 3178480 Maybridge4_003263 CSc1nc(nc(N)c1C#N)c2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E08 compound treatment 0.2 -0.015 -0.38 0.191 -0.023 -1.09 -1.0376 -0.9008 1476870 Maybridge4_003264 COc1ccc2n(C3CC3)c(C)c(C(=O)ON4C(=O)CCC4=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E09 compound treatment 0.178 -0.037 -0.94 0.185 -0.029 -1.37 -1.6314 -0.9827 3178481 Maybridge4_003265 Cc1cccc(C)c1NC(=O)c2cnc(NC3CCCCC3)cc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E10 compound treatment 0.205 -0.01 -0.25 0.204 -0.01 -0.47 -0.5136 -0.9574 3063905 Maybridge4_003266 FC(F)(F)c1cc(Cl)c2ncc(nc2c1)c3ccc(Br)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E11 compound treatment 0.193 -0.022 -0.56 0.2 -0.014 -0.66 -0.8618 -0.9963 3178482 Maybridge4_003267 FC(F)(F)c1ccc(nc1)S(=O)(=O)/C(=C/c2ccsc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E12 compound treatment 0.207 -0.00803 -0.2 0.21 -0.004 -0.19 -0.2773 -0.9994 1329285 Maybridge4_003268 CC(C)C1CCC(C)CC1NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E13 compound treatment 0.205 -0.01 -0.25 0.205 -0.009 -0.43 -0.4802 -0.9694 3063910 Maybridge4_003269 COc1ccccc1c2nn(c3cccc(n3)C(F)(F)F)c(=O)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E14 compound treatment 0.206 -0.00903 -0.23 0.207 -0.007 -0.33 -0.3954 -0.9836 1482860 Maybridge4_003270 COc1ccc(Oc2ncccc2NC(=O)c3ccc(OC)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E15 compound treatment 0.204 -0.011 -0.28 0.207 -0.007 -0.33 -0.4312 -0.9964 1317058 Maybridge4_003271 COc1ccc(CNc2nc(c3cccs3)c(C#N)c(=O)n2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E16 compound treatment 0.194 -0.021 -0.53 0.204 -0.01 -0.47 -0.7103 -0.9983 3063941 Maybridge4_003272 Cc1n[nH]c(=S)n1/N=C\c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E17 compound treatment 0.203 -0.012 -0.3 0.21 -0.004 -0.19 -0.3488 -0.9738 1597311 Maybridge4_003273 CCOC(CNc1ccc2nnc(c3ccccc3)n2n1)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E18 compound treatment 0.446 0.231 5.84 0.392 0.178 8.41 10.0792 0.9841 3063945 Maybridge4_003274 O=C1/C(=C\c2c[nH]c3ccccc23)/C(Oc4ccccc14)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E19 compound treatment 0.198 -0.017 -0.43 0.2 -0.014 -0.66 -0.7725 -0.9783 3178483 Maybridge4_003275 Cc1cc(Cc2ccc(cc2)C(F)(F)F)c(=O)[nH]n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E20 compound treatment 0.205 -0.01 -0.25 0.213 -0.001 -0.05 -0.2128 -0.8247 1460994 Maybridge4_003276 CN(C)CCC(O)(CCc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E21 compound treatment 0.186 -0.029 -0.73 0.189 -0.025 -1.18 -1.3547 -0.9737 3063949 Maybridge4_003277 CN(C)/C=N/c1nnc(Sc2ccnc3cc(Cl)ccc23)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E22 compound treatment 0.281 0.066 1.67 0.251 0.037 1.75 2.4162 0.9997 1708827 Maybridge4_003278 CCOC(=O)COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E23 mock treatment 0.196 -0.019 -0.48 0.2 -0.014 -0.66 -0.8082 -0.9877 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 E24 mock treatment 0.213 -0.00203 -0.05 0.22 0.006 0.28 0.1642 0.5698 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F01 compound treatment 0.211 -0.00403 -0.1 0.222 0.008 0.38 0.1953 0.4987 3063951 Maybridge4_003279 Brc1ccc(cc1)C(=O)C2C(=O)OC(=CC2=O)c3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F02 compound treatment 0.198 -0.017 -0.43 0.201 -0.013 -0.61 -0.739 -0.9849 1535413 Maybridge4_003280 CN1CCN(CCN2C(=O)c3ccccc3Sc4cc(Cl)ccc4S2(=O)=O)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F03 compound treatment 0.208 -0.00703 -0.18 0.215 0.001 0.05 -0.0923 -0.5016 1134402 Maybridge4_003281 O=S(=O)(N(CCC#N)C1CCCCC1)c2cccc3nsnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F04 compound treatment 0.253 0.038 0.96 0.242 0.028 1.32 1.6148 0.9876 3178484 Maybridge4_003282 Cc1ccccc1/C=C/c2c[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F05 compound treatment 0.212 -0.00303 -0.08 0.208 -0.006 -0.28 -0.2548 -0.8671 3063955 Maybridge4_003283 OC(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F06 compound treatment 0.202 -0.013 -0.33 0.208 -0.006 -0.28 -0.4335 -0.9972 1062519 Maybridge4_003284 O=C(C1CCCCC1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F07 compound treatment 0.253 0.038 0.96 0.242 0.028 1.32 1.6148 0.9876 3178485 Maybridge4_003285 O=C(OC[C@H]1O[C@@H](C#N)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F08 compound treatment 0.225 0.00997 0.25 0.23 0.016 0.76 0.7131 0.8944 1658235 Maybridge4_003286 CC1(C)c2ccccc2N(CCC(=O)N)C31Oc4ccc5ccccc5c4C=C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F09 compound treatment 0.12 -0.095 -2.4 0.13 -0.084 -3.97 -4.5068 -0.971 1416171 Maybridge4_003287 OC(CN1CCNCC1)Cn2c3ccc(Br)cc3c4cc(Br)ccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F10 compound treatment 0.211 -0.00403 -0.1 0.211 -0.003 -0.14 -0.1724 -0.9869 1438412 Maybridge4_003288 O=C(Cn1nnc(n1)N2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F11 compound treatment 0.208 -0.00703 -0.18 0.209 -0.005 -0.24 -0.2928 -0.9901 3178486 Maybridge4_003289 COc1cc(COC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1.C1CCC(CC1)NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F12 compound treatment 0.21 -0.00503 -0.13 0.211 -0.003 -0.14 -0.1902 -0.9985 1614817 Maybridge4_003290 COc1ccc(CCNC(=S)NC2CC2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F13 compound treatment 0.238 0.023 0.58 0.262 0.048 2.27 2.0151 0.8603 3178487 Maybridge4_003291 CCN1/C(=C\C(=S)Nc2ccccc2)/Sc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F14 compound treatment 0.205 -0.01 -0.25 0.204 -0.01 -0.47 -0.5136 -0.9574 1593331 Maybridge4_003292 CC(C)(C)C(=O)Cn1nnc(n1)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F15 compound treatment 0.206 -0.00903 -0.23 0.212 -0.002 -0.09 -0.2283 -0.9238 3063998 Maybridge4_003293 CC1=[N+](C)c2cc(ccc2C1(C)C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F16 compound treatment 0.193 -0.022 -0.56 0.2 -0.014 -0.66 -0.8618 -0.9963 3178488 Maybridge4_003294 Fc1ccc(NC(=S)Nc2cc(ccc2N3CCCC3)C(F)(F)F)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F17 compound treatment 0.202 -0.013 -0.33 0.206 -0.008 -0.38 -0.5004 -0.9976 1142281 Maybridge4_003295 CN1C(=C(C(NC1=O)c2ccccc2)C(=O)OCc3ccccc3)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F18 compound treatment 0.18 -0.035 -0.89 0.188 -0.026 -1.23 -1.4954 -0.9871 1704243 Maybridge4_003296 COCc1cc(O)n2nc(Nc3cc(Cl)ccc3C)nc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F19 compound treatment 0.208 -0.00703 -0.18 0.206 -0.008 -0.38 -0.3931 -0.9407 1313602 Maybridge4_003297 O=c1cc(NCc2ccccc2)n(c3ccccc3)c(=O)n1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F20 compound treatment 0.204 -0.011 -0.28 0.207 -0.007 -0.33 -0.4312 -0.9964 1473392 Maybridge4_003298 CCN(CC)C(=O)Sc1nc2ccccc2c(=O)n1CC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F21 compound treatment 0.201 -0.014 -0.35 0.205 -0.009 -0.43 -0.5517 -0.9959 1547311 Maybridge4_003299 OC(=O)C1(C2C3C14)C5C2CCC3C45C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F22 compound treatment 0.238 0.023 0.58 0.218 0.004 0.19 0.5443 0.8913 3064002 Maybridge4_003300 CCCc1cc(=O)oc2cc(OC(=O)/C=C/c3cccs3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F23 mock treatment 0.207 -0.00803 -0.2 0.206 -0.008 -0.38 -0.411 -0.9575 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 F24 mock treatment 0.212 -0.00303 -0.08 0.214 0.0 0.0 -0.0542 -0.7071 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G01 compound treatment 0.23 0.015 0.38 0.235 0.021 0.99 0.9696 0.9126 1507436 Maybridge4_003301 Cc1cc(no1)N(Cc2cccc(Cl)c2Cl)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G02 compound treatment 0.203 -0.012 -0.3 0.205 -0.009 -0.43 -0.5159 -0.9865 1593004 Maybridge4_003302 O=c1ccc(n[nH]1)c2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G03 compound treatment 0.2 -0.015 -0.38 0.205 -0.009 -0.43 -0.5696 -0.9984 3178489 Maybridge4_003303 CSC1=N/C(=C\c2ccccc2Cl)/C(=O)N1N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G04 compound treatment 0.222 0.00697 0.18 0.211 -0.003 -0.14 0.0243 0.1075 3178490 Maybridge4_003304 COc1ccc(C/N=C(\C)/c2c(O)c3ccccc3n(C)c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G05 compound treatment 0.203 -0.012 -0.3 0.207 -0.007 -0.33 -0.4491 -0.9991 3064042 Maybridge4_003305 CCN(C(=O)c1cnccc1C(F)(F)F)c2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G06 compound treatment 0.228 0.013 0.33 0.219 0.005 0.24 0.399 0.9871 1261792 Maybridge4_003306 Cc1ccc(Oc2ncccc2NC(=O)C(=S)NCc3ccccc3)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G07 compound treatment 0.209 -0.00603 -0.15 0.207 -0.007 -0.33 -0.3418 -0.9381 3064045 Maybridge4_003307 Cc1nc(c2nnc(o2)c3ccccc3)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G08 compound treatment 0.233 0.018 0.45 0.227 0.013 0.61 0.7558 0.9889 3178491 Maybridge4_003308 COc1ccc(cc1OC2CCCC2)C3CC(=O)NN3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G09 compound treatment 0.194 -0.021 -0.53 0.197 -0.017 -0.8 -0.9443 -0.9799 3064046 Maybridge4_003309 CNC(=O)NC(=O)c1cnccc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G10 compound treatment 0.2 -0.015 -0.38 0.205 -0.009 -0.43 -0.5696 -0.9984 1193128 Maybridge4_003310 Cc1c(OCc2ccc(Cl)cc2Cl)ccc3C(=O)CC(C)(C)Oc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G11 compound treatment 0.197 -0.018 -0.46 0.204 -0.01 -0.47 -0.6566 -0.9998 3064048 Maybridge4_003311 COC(=O)c1cnc(Oc2c(Cl)cc(N)cc2Cl)cc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G12 compound treatment 0.212 -0.00303 -0.08 0.226 0.012 0.57 0.3469 0.6061 1126959 Maybridge4_003312 COc1ccccc1C2CCN(CC2)C(=O)CSCc3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G13 compound treatment 0.215 -3.13E-5 0.0 0.211 -0.003 -0.14 -0.1008 -0.711 3064052 Maybridge4_003313 COc1cccc(OC)c1CN(C)C(=O)c2cnc(Oc3ccccc3)cc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G14 compound treatment 0.201 -0.014 -0.35 0.204 -0.01 -0.47 -0.5851 -0.99 1245694 Maybridge4_003314 NNC(=O)Cn1c2ccccc2c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G15 compound treatment 0.202 -0.013 -0.33 0.198 -0.016 -0.76 -0.7678 -0.9307 3064053 Maybridge4_003315 CC1CC(=O)NN=C1c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G16 compound treatment 0.2 -0.015 -0.38 0.207 -0.007 -0.33 -0.5027 -0.9976 3178582 Maybridge4_003316 COc1cc(/C=N\n2cn[nH]c2=S)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G17 compound treatment 0.207 -0.00803 -0.2 0.182 -0.032 -1.51 -1.2133 -0.7949 1565631 Maybridge4_003317 CSc1nc2cccc(F)c2c(=O)n1c3ccc(C)c(C)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G18 compound treatment 0.199 -0.016 -0.41 0.198 -0.016 -0.76 -0.8214 -0.9572 1496711 Maybridge4_003318 Cc1ccccc1NC(=O)COc2ccc3C(=O)CC(C)(C)Oc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G19 compound treatment 0.208 -0.00703 -0.18 0.201 -0.013 -0.61 -0.5603 -0.8757 3178583 Maybridge4_003319 CCc1nc(S)[nH]c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G20 compound treatment 0.192 -0.023 -0.58 0.197 -0.017 -0.8 -0.98 -0.9875 1520911 Maybridge4_003320 O=C1CC(Sc2ccccc2N1)c3coc4ccccc4c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G21 compound treatment 0.201 -0.014 -0.35 0.206 -0.008 -0.38 -0.5183 -0.9995 1387364 Maybridge4_003321 CC(=O)N1CCc2cc(NC(=S)Nc3ccccc3Cl)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G22 compound treatment 0.28 0.065 1.64 0.263 0.049 2.32 2.7994 0.9858 1175310 Maybridge4_003322 O=C(COc1ccc(cc1)C2=Nc3ccccc3NC(C2)c4ccccc4)Nc5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G23 mock treatment 0.198 -0.017 -0.43 0.199 -0.015 -0.71 -0.8059 -0.9714 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 G24 mock treatment 0.207 -0.00803 -0.2 0.219 0.005 0.24 0.0236 0.0756 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H01 compound treatment 0.212 -0.00303 -0.08 0.216 0.002 0.09 0.0127 0.104 3064847 Maybridge4_003323 N=C(NC(=S)Nc1ccccc1)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H02 compound treatment 0.202 -0.013 -0.33 0.199 -0.015 -0.71 -0.7344 -0.9392 1265943 Maybridge4_003324 Oc1cc(c2ccc(F)cc2)n(c3ccccc3)c(=O)c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H03 compound treatment 0.215 -3.13E-5 0.0 0.206 -0.008 -0.38 -0.268 -0.7086 1493327 Maybridge4_003325 CC(C)c1c(Br)c(=O)oc2c3CCCN4CCCc(cc12)c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H04 compound treatment 0.204 -0.011 -0.28 0.201 -0.013 -0.61 -0.6318 -0.9361 1020946 Maybridge4_003326 NC(=O)NCCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H05 compound treatment 0.172 -0.043 -1.09 0.173 -0.041 -1.94 -2.1398 -0.9627 3064848 Maybridge4_003327 C/C(=N/O)/CC(c1ccccc1)c2c(O)c3ccccc3oc2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H06 compound treatment 0.195 -0.02 -0.51 0.204 -0.01 -0.47 -0.6924 -0.9994 1378346 Maybridge4_003328 Cn1c(=O)n(C)c2ncn(CC(O)COc3ccccc3)c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H07 compound treatment 0.204 -0.011 -0.28 0.205 -0.009 -0.43 -0.4981 -0.979 3064849 Maybridge4_003329 CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c3ccccc3)[C@H]1OC(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H08 compound treatment 0.276 0.061 1.54 0.269 0.055 2.6 2.9285 0.9689 1554777 Maybridge4_003330 CCn1c2C(=O)CCCc2c3cc(OCc4ccccc4)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H09 compound treatment 0.213 -0.00203 -0.05 0.211 -0.003 -0.14 -0.1366 -0.9056 3064850 Maybridge4_003331 OC1=C(C(=O)c2ccccc12)c3ccc(I)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H10 compound treatment 0.195 -0.02 -0.51 0.201 -0.013 -0.61 -0.7927 -0.9954 3178584 Maybridge4_003332 FC(F)(F)c1cccc(c1)n2c(S)nnc2Cn3nnc(n3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H11 compound treatment 0.241 0.026 0.66 0.247 0.033 1.56 1.5674 0.926 1668484 Maybridge4_003333 Fc1ccc(cc1)N(C(=O)C2(CC3CC4CC(C3)C2)C4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H12 compound treatment 0.196 -0.019 -0.48 0.203 -0.011 -0.52 -0.7079 -0.9992 3064851 Maybridge4_003334 COc1ccc(CCN/2C(=O)CS\C2=N/C3CC3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H13 compound treatment 0.245 0.03 0.76 0.236 0.022 1.04 1.2712 0.9879 1561039 Maybridge4_003335 O=c1[nH]c2ccccc2c(=O)n1CCSc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H14 compound treatment 0.208 -0.00703 -0.18 0.208 -0.006 -0.28 -0.3263 -0.9747 3064852 Maybridge4_003336 CC/N=C(/Nc1ccc(cc1)C(C)(C)C)\SCC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H15 compound treatment 0.188 -0.027 -0.68 0.188 -0.026 -1.23 -1.3524 -0.9616 1155855 Maybridge4_003337 Oc1c(O)c(CN2CCCCC2)c3ccccc3c1CN4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H16 compound treatment 0.197 -0.018 -0.46 0.204 -0.01 -0.47 -0.6566 -0.9998 3064853 Maybridge4_003338 COC(=O)c1cccc(NC(=N)NC(=N)N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H17 compound treatment 0.215 -3.13E-5 0.0 0.229 0.015 0.71 0.5009 0.7063 3178585 Maybridge4_003339 Clc1ccc(cc1)S(=O)(=O)C2=CC34CCCC4(C2)C=C(C3)S(=O)(=O)c5ccc(Cl)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H18 compound treatment 0.196 -0.019 -0.48 0.204 -0.01 -0.47 -0.6745 -1.0 3064854 Maybridge4_003340 CC(=C)CC1C(=NNC1=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H19 compound treatment 0.197 -0.018 -0.46 0.199 -0.015 -0.71 -0.8238 -0.9772 3178586 Maybridge4_003341 CC1(C)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O1)n3cnc4c(N)ncnc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H20 compound treatment 0.209 -0.00603 -0.15 0.211 -0.003 -0.14 -0.2081 -0.9993 3064855 Maybridge4_003342 Clc1ccc(NC(=S)NCC2CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H21 compound treatment 0.202 -0.013 -0.33 0.206 -0.008 -0.38 -0.5004 -0.9976 1331091 Maybridge4_003343 CN(C)CCNc1cc(nc2ccccc12)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H22 compound treatment 0.135 -0.08 -2.02 0.121 -0.093 -4.4 -4.5395 -0.938 1734961 Maybridge4_003344 CCCc1c(Cc2c(F)cccc2Cl)c(=O)oc3cc(O)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H23 mock treatment 0.196 -0.019 -0.48 0.204 -0.01 -0.47 -0.6745 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 H24 mock treatment 0.216 9.69E-4 0.02 0.215 0.001 0.05 0.0507 0.9531 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I01 compound treatment 0.202 -0.013 -0.33 0.224 0.01 0.47 0.1013 0.1758 3178587 Maybridge4_003345 CC(C)(C)C(=O)OCc1nc(cs1)c2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I02 compound treatment 0.218 0.00297 0.08 0.229 0.015 0.71 0.5545 0.7776 1626253 Maybridge4_003346 CSc1c(C#N)c(N)nc2sc(C(=O)c3ccc(Cl)c(Cl)c3)c(N)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I03 compound treatment 0.211 -0.00403 -0.1 0.212 -0.002 -0.09 -0.1389 -0.9993 1244996 Maybridge4_003347 CCNC(=O)N(Cc1ccccc1)Cc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I04 compound treatment 0.201 -0.014 -0.35 0.205 -0.009 -0.43 -0.5517 -0.9959 1073759 Maybridge4_003348 CSc1ncc(Br)c(n1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I05 compound treatment 0.201 -0.014 -0.35 0.207 -0.007 -0.33 -0.4848 -0.9994 3178588 Maybridge4_003349 CC(C)(C)NC(=O)Nc1cnccc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I06 compound treatment 0.2 -0.015 -0.38 0.209 -0.005 -0.24 -0.4359 -0.9739 3064856 Maybridge4_003350 CCOC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I07 compound treatment 0.199 -0.016 -0.41 0.206 -0.008 -0.38 -0.554 -0.9994 3178589 Maybridge4_003351 Cc1nc(C(=O)NCC(=O)c2ccc(Cl)cc2)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I08 compound treatment 0.206 -0.00903 -0.23 0.204 -0.01 -0.47 -0.4957 -0.9443 1403866 Maybridge4_003352 O=c1cc([nH]c(=O)[nH]1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I09 compound treatment 0.214 -0.00103 -0.03 0.215 0.001 0.05 0.015 0.2777 3178590 Maybridge4_003353 COc1ccc(CN(C)C(=O)c2cnc(OC)cc2C(F)(F)F)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I10 compound treatment 0.254 0.039 0.99 0.252 0.038 1.8 1.9669 0.96 1529338 Maybridge4_003354 CCCCc1ccc(NC(=O)CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I11 compound treatment 0.21 -0.00503 -0.13 0.213 -0.001 -0.05 -0.1234 -0.9091 3064857 Maybridge4_003355 CN(C(=O)c1cn(C)c(=O)cc1C(F)(F)F)c2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I12 compound treatment 0.204 -0.011 -0.28 0.21 -0.004 -0.19 -0.3309 -0.9821 1141964 Maybridge4_003356 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3cccc4nonc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I13 compound treatment 0.194 -0.021 -0.53 0.226 0.012 0.57 0.0251 0.0323 3064858 Maybridge4_003357 CSc1nc(Nc2cccc(c2)C(F)(F)F)cc(c1C#N)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I14 compound treatment 0.225 0.00997 0.25 0.235 0.021 0.99 0.8802 0.8594 1260487 Maybridge4_003358 Cc1ccc(Sc2ncccc2NC(=O)c3cccc4ccccc34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I15 compound treatment 0.198 -0.017 -0.43 0.205 -0.009 -0.43 -0.6053 -1.0 1269491 Maybridge4_003359 CCOC(=O)c1cnn2c1nc(Sc3cccc(OC)c3)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I16 compound treatment 0.192 -0.023 -0.58 0.202 -0.012 -0.57 -0.8129 -0.9999 1008109 Maybridge4_003360 S=C(Nc1ccccn1)Nc2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I17 compound treatment 0.212 -0.00303 -0.08 0.208 -0.006 -0.28 -0.2548 -0.8671 3064859 Maybridge4_003361 O/N=C/Nc1ccc2nnc(c3ccccc3)n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I18 compound treatment 0.181 -0.034 -0.86 0.179 -0.035 -1.65 -1.7784 -0.9536 1290576 Maybridge4_003362 Oc1ccc2c(=O)c(coc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I19 compound treatment 0.202 -0.013 -0.33 0.2 -0.014 -0.66 -0.7009 -0.9481 3064860 Maybridge4_003363 Cc1ccc(Cc2cc(C)n[nH]c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I20 compound treatment 0.201 -0.014 -0.35 0.203 -0.011 -0.52 -0.6185 -0.9826 1499068 Maybridge4_003364 CC(=O)NC1C(c2ccccc2)S(=O)(=O)c3ccccc3NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I21 compound treatment 0.215 -3.13E-5 0.0 0.213 -0.001 -0.05 -0.034 -0.7188 1721722 Maybridge4_003365 CC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I22 compound treatment 0.2 -0.015 -0.38 0.204 -0.01 -0.47 -0.603 -0.9941 1210152 Maybridge4_003366 CCC(=O)N1C(CC(=Nc2ccccc12)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I23 mock treatment 0.203 -0.012 -0.3 0.205 -0.009 -0.43 -0.5159 -0.9865 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 I24 mock treatment 0.221 0.00597 0.15 0.225 0.011 0.52 0.4744 0.8762 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J01 compound treatment 0.206 -0.00903 -0.23 0.223 0.009 0.43 0.1394 0.2887 1243119 Maybridge4_003367 Cc1c(O)c(c2ccccc2)c(=O)n(c3ccccn3)c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J02 compound treatment 0.127 -0.088 -2.23 0.146 -0.068 -3.21 -3.8468 -0.9839 1140611 Maybridge4_003368 CCCCc1c(O)cc(c2ccccc2)n(Cc3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J03 compound treatment 0.206 -0.00903 -0.23 0.206 -0.008 -0.38 -0.4289 -0.9708 3178591 Maybridge4_003369 Cc1ccc(cc1)C(=O)/C=C\2/NCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J04 compound treatment 0.2 -0.015 -0.38 0.203 -0.011 -0.52 -0.6364 -0.9881 3178682 Maybridge4_003370 CC(=O)O[C@H]1[C@H](O[C@@H]2OC(C)(C)O[C@H]12)C(O)CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J05 compound treatment 0.227 0.012 0.3 0.233 0.019 0.9 0.8491 0.8959 1447328 Maybridge4_003371 CC(C)(C)C(=O)CC(Nc1ccccc1)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J06 compound treatment 0.201 -0.014 -0.35 0.211 -0.003 -0.14 -0.3511 -0.9191 1256088 Maybridge4_003372 C=CCC1(CCCCC1)NCCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J07 compound treatment 0.202 -0.013 -0.33 0.197 -0.017 -0.8 -0.8012 -0.9225 1171716 Maybridge4_003373 CN1CCCC(C1)OC(=O)C2=C(C)NC3(O)c4ccccc4C(=O)C23O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J08 compound treatment 0.209 -0.00603 -0.15 0.214 0.0 0.0 -0.1078 -0.7071 1583880 Maybridge4_003374 CC(C)(C)Oc1ccc(CC(CO)NC(=O)OCC2c3ccccc3-c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J09 compound treatment 0.237 0.022 0.56 0.236 0.022 1.04 1.1281 0.9568 1604468 Maybridge4_003375 COc1ccccc1C2CCN(CC2)S(=O)(=O)c3ccccc3Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J10 compound treatment 0.212 -0.00303 -0.08 0.216 0.002 0.09 0.0127 0.104 3064861 Maybridge4_003376 Cc1cc(OC(=O)c2ccco2)nc(SCc3c(Cl)cccc3Cl)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J11 compound treatment 0.196 -0.019 -0.48 0.198 -0.016 -0.76 -0.8751 -0.9762 3178683 Maybridge4_003377 CC(C)C1(C)N2C(=O)c3ccccc3C2=NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J12 compound treatment 0.2 -0.015 -0.38 0.202 -0.012 -0.57 -0.6699 -0.981 3064862 Maybridge4_003378 O=C1CS/C(=N\C2CC2)/N1Cc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J13 compound treatment 0.189 -0.026 -0.66 0.196 -0.018 -0.85 -1.0671 -0.9919 1167872 Maybridge4_003379 OC(=O)CNC(=O)CSc1ccccn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J14 compound treatment 0.195 -0.02 -0.51 0.202 -0.012 -0.57 -0.7592 -0.9984 1457281 Maybridge4_003380 COCc1cc(OC(=O)N(C)C)nc(n1)c2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J15 compound treatment 0.204 -0.011 -0.28 0.202 -0.012 -0.57 -0.5983 -0.9465 3178684 Maybridge4_003381 CN(C)/C=N/n1cnc2sc3CCCCc3c2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J16 compound treatment 0.186 -0.029 -0.73 0.194 -0.02 -0.95 -1.1876 -0.9922 3178685 Maybridge4_003382 NC(=N)NC(=N)Nc1cc(n[nH]1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J17 compound treatment 0.204 -0.011 -0.28 0.206 -0.008 -0.38 -0.4646 -0.9888 1294257 Maybridge4_003383 COc1cc(Cc2cc(OC)c(C)cc2OC)c(OC)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J18 compound treatment 0.2 -0.015 -0.38 0.205 -0.009 -0.43 -0.5696 -0.9984 3178686 Maybridge4_003384 CCCCc1c(C)nc(nc1O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J19 compound treatment 0.2 -0.015 -0.38 0.199 -0.015 -0.71 -0.7701 -0.9573 3176922 Maybridge4_003385 OC[C@H]1O[C@H](C[C@@H]1O)n2cc(Br)c(=O)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J20 compound treatment 0.222 0.00697 0.18 0.211 -0.003 -0.14 0.0243 0.1075 3064863 Maybridge4_003386 COc1cc(/C=N/c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J21 compound treatment 0.214 -0.00103 -0.03 0.198 -0.016 -0.76 -0.5533 -0.731 1169652 Maybridge4_003387 C1CN(CCO1)c2c3CCc4ccccc4-c3nc5ccccc25 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J22 compound treatment 0.207 -0.00803 -0.2 0.209 -0.005 -0.24 -0.3107 -0.9971 1608425 Maybridge4_003388 CCCC1=NN(C(=O)C(C)(C)C)C(=O)C1Cc2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J23 mock treatment 0.197 -0.018 -0.46 0.198 -0.016 -0.76 -0.8572 -0.9706 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 J24 mock treatment 0.216 9.69E-4 0.02 0.21 -0.004 -0.19 -0.1164 -0.6104 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K01 compound treatment 0.265 0.05 1.26 0.255 0.041 1.94 2.2638 0.9785 3064864 Maybridge4_003389 CSC1=N/C(=C\c2ccccc2O)/C(=O)N1Cc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K02 compound treatment 0.207 -0.00803 -0.2 0.215 0.001 0.05 -0.1102 -0.5284 1422721 Maybridge4_003390 CCOC(=O)c1cnn(C(=O)COc2ccc(C)c3CCCc32)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K03 compound treatment 0.24 0.025 0.63 0.236 0.022 1.04 1.1818 0.9714 3178687 Maybridge4_003391 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCc3c[nH]c4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K04 compound treatment 0.214 -0.00103 -0.03 0.219 0.005 0.24 0.1487 0.6253 1502240 Maybridge4_003392 COC(=O)c1[nH]c(C(=O)OC)c(O)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K05 compound treatment 0.204 -0.011 -0.28 0.209 -0.005 -0.24 -0.3643 -0.9966 3064865 Maybridge4_003393 COc1cccc(NC(=O)c2cnccc2C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K06 compound treatment 0.208 -0.00703 -0.18 0.215 0.001 0.05 -0.0923 -0.5016 3178688 Maybridge4_003394 CCOC(=O)/C=C(\C)/Nc1cccc(N\C(=C\C(=O)OCC)\C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K07 compound treatment 0.217 0.00197 0.05 0.231 0.017 0.8 0.6035 0.7495 3064866 Maybridge4_003395 FC(F)(F)c1ccc(cc1)c2nc(NC(=O)Nc3ccccc3)cs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K08 compound treatment 0.217 0.00197 0.05 0.215 0.001 0.05 0.0686 0.9997 1570272 Maybridge4_003396 CCC1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K09 compound treatment 0.221 0.00597 0.15 0.214 0.0 0.0 0.1067 0.7071 3064867 Maybridge4_003397 FC(F)(F)c1ccncc1C(=O)NC(=O)Nc2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K10 compound treatment 0.208 -0.00703 -0.18 0.219 0.005 0.24 0.0414 0.1401 1687043 Maybridge4_003398 Cc1cc(C)c(COc2ccc3C(=O)CC(C)(C)Oc3c2C)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K11 compound treatment 0.197 -0.018 -0.46 0.203 -0.011 -0.52 -0.6901 -0.9978 3064868 Maybridge4_003399 FC(F)(F)c1ccc(nc1)n2nc(oc2=O)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K12 compound treatment 0.179 -0.036 -0.91 0.209 -0.005 -0.24 -0.8113 -0.862 1713701 Maybridge4_003400 COc1cccc(c1)C2CCN(CC2)C(=O)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K13 compound treatment 0.195 -0.02 -0.51 0.207 -0.007 -0.33 -0.5921 -0.9787 3064869 Maybridge4_003401 Cc1cc(C)c2c(=O)cc(oc2c1)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K14 compound treatment 0.224 0.00897 0.23 0.224 0.01 0.47 0.4946 0.9434 3178689 Maybridge4_003402 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccnc2Sc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K15 compound treatment 0.209 -0.00603 -0.15 0.236 0.022 1.04 0.6276 0.597 1294252 Maybridge4_003403 CCOC(=O)c1cnn2c1nc(Sc3ccc(C)cc3)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K16 compound treatment 0.203 -0.012 -0.3 0.207 -0.007 -0.33 -0.4491 -0.9991 1553374 Maybridge4_003404 C1CN(CCO1)c2nnc(c3ccccc3)c(n2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K17 compound treatment 0.211 -0.00403 -0.1 0.2 -0.014 -0.66 -0.5401 -0.8065 1663105 Maybridge4_003405 COc1ccc(Cc2cc(n[nH]c2=O)c3cccs3)c(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K18 compound treatment 0.219 0.00397 0.1 0.219 0.005 0.24 0.2381 0.9272 3064947 Maybridge4_003406 OC[C@H]1OC(Oc2ccc(cc2)c3coc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K19 compound treatment 0.206 -0.00903 -0.23 0.2 -0.014 -0.66 -0.6294 -0.8991 1252838 Maybridge4_003407 Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K20 compound treatment 0.165 -0.05 -1.26 0.162 -0.052 -2.46 -2.6327 -0.9523 1353357 Maybridge4_003408 S=C1CC(Sc2ccccc2N1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K21 compound treatment 0.218 0.00297 0.08 0.222 0.008 0.38 0.3205 0.8312 1332355 Maybridge4_003409 CC(=O)N1CCc2cc(NC(=S)NC3CCCCCC3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K22 compound treatment 0.197 -0.018 -0.46 0.198 -0.016 -0.76 -0.8572 -0.9706 3064948 Maybridge4_003410 CNC(=O)c1cc(OC)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K23 mock treatment 0.196 -0.019 -0.48 0.201 -0.013 -0.61 -0.7748 -0.9927 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 K24 mock treatment 0.223 0.00797 0.2 0.22 0.006 0.28 0.343 0.986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L01 compound treatment 0.203 -0.012 -0.3 0.212 -0.002 -0.09 -0.2819 -0.8851 3064949 Maybridge4_003411 Cc1ncc(CO)c(/C=N/O)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L02 compound treatment 0.254 0.039 0.99 0.277 0.063 2.98 2.8026 0.8934 2085598 Maybridge4_003412 CSc1sc(=S)sc1SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L03 compound treatment 0.202 -0.013 -0.33 0.213 -0.001 -0.05 -0.2664 -0.8004 1341478 Maybridge4_003413 NNC(=O)CC1(CC2CC3CC(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L04 compound treatment 0.203 -0.012 -0.3 0.207 -0.007 -0.33 -0.4491 -0.9991 1914392 Maybridge4_003414 O=C(c1ccccc1)n2ccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L05 compound treatment 0.201 -0.014 -0.35 0.206 -0.008 -0.38 -0.5183 -0.9995 3178690 Maybridge4_003415 C(SC1(CC2CC3CC(C2)C1)C3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L06 compound treatment 0.209 -0.00603 -0.15 0.208 -0.006 -0.28 -0.3084 -0.9576 1103414 Maybridge4_003416 OC(=O)C1CCCN1C(=O)OCC2c3ccccc3-c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L07 compound treatment 0.243 0.028 0.71 0.239 0.025 1.18 1.3357 0.9698 3064950 Maybridge4_003417 Oc1ccccc1c2cc(c(C#N)c(=O)[nH]2)c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L08 compound treatment 0.218 0.00297 0.08 0.215 0.001 0.05 0.0865 0.9752 3178691 Maybridge4_003418 FC(F)(F)c1cccc(c1)N2CCN(CC2)C3=Cc4ccccc4C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L09 compound treatment 0.199 -0.016 -0.41 0.206 -0.008 -0.38 -0.554 -0.9994 3064952 Maybridge4_003419 O=C(/C=C\1/NCCOC1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L10 compound treatment 0.228 0.013 0.33 0.227 0.013 0.61 0.6664 0.9567 1604086 Maybridge4_003420 Clc1cccc(Cl)c1Cn2nnc(n2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L11 compound treatment 0.208 -0.00703 -0.18 0.211 -0.003 -0.14 -0.226 -0.9937 1004954 Maybridge4_003421 N(C(=Nc1ccccc1)Nc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L12 compound treatment 0.211 -0.00403 -0.1 0.218 0.004 0.19 0.0616 0.2869 3178692 Maybridge4_003422 CC1CN(CC(C)O1)c2ccc(NC(=S)NCc3ccco3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L13 compound treatment 0.195 -0.02 -0.51 0.203 -0.011 -0.52 -0.7258 -0.9999 3178693 Maybridge4_003423 FC(F)(F)C(NC(=O)Oc1ccccc1)(Oc2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L14 compound treatment 0.201 -0.014 -0.35 0.202 -0.012 -0.57 -0.652 -0.9744 3064954 Maybridge4_003424 COCc1cc(O)nc(SCC(=O)C(C)(C)C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L15 compound treatment 0.201 -0.014 -0.35 0.202 -0.012 -0.57 -0.652 -0.9744 1022292 Maybridge4_003425 O=C1NC(Cc2ccccc2)C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L16 compound treatment 0.205 -0.01 -0.25 0.211 -0.003 -0.14 -0.2796 -0.9623 3064955 Maybridge4_003426 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nnn(CC(=O)c3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L17 compound treatment 0.209 -0.00603 -0.15 0.223 0.009 0.43 0.193 0.4271 1517030 Maybridge4_003427 CC(=O)Oc1ccc(OC(=O)C)c2cc3c(OC(=O)C)ccc(OC(=O)C)c3cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L18 compound treatment 0.258 0.043 1.09 0.279 0.065 3.07 2.941 0.9024 3064957 Maybridge4_003428 CCN(CC)C(=S)Oc1nc(nc(C)c1CC(=C)C)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L19 compound treatment 0.205 -0.01 -0.25 0.208 -0.006 -0.28 -0.3799 -0.9984 1414175 Maybridge4_003429 NNC(=O)C1C(C1c2ccccc2)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L20 compound treatment 0.164 -0.051 -1.29 0.153 -0.061 -2.88 -2.9514 -0.9342 1151671 Maybridge4_003430 CC(C)(C)C(=O)CSc1nc2ccccc2c(=O)n1CC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L21 compound treatment 0.196 -0.019 -0.48 0.189 -0.025 -1.18 -1.1759 -0.9215 1294591 Maybridge4_003431 C1CCN(CC1)c2cc(nc3ccccc23)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L22 compound treatment 0.287 0.072 1.82 0.239 0.025 1.18 2.1223 0.9782 3178694 Maybridge4_003432 CCCC1=NN(C(=O)/C=C/c2cccs2)C(=O)C1Cc3c(F)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L23 mock treatment 0.203 -0.012 -0.3 0.208 -0.006 -0.28 -0.4157 -0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 L24 mock treatment 0.216 9.69E-4 0.02 0.219 0.005 0.24 0.1845 0.7762 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M01 compound treatment 0.214 -0.00103 -0.03 0.224 0.01 0.47 0.3158 0.6671 1614322 Maybridge4_003433 CC(C)NC(=O)N(Cc1ccccc1)Cc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M02 compound treatment 0.215 -3.13E-5 0.0 0.222 0.008 0.38 0.2669 0.7056 1632856 Maybridge4_003434 CCCCn1c(O)cc(C)c(C#N)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M03 compound treatment 0.24 0.025 0.63 0.235 0.021 0.99 1.1484 0.9761 3178695 Maybridge4_003435 CSC1=N/C(=C\Nc2cccc(Cl)c2)/C(=O)N1Cc3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M04 compound treatment 0.211 -0.00403 -0.1 0.209 -0.005 -0.24 -0.2392 -0.9293 1626500 Maybridge4_003436 S=C(NCC1CC1)Nc2ccc3[nH]ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M05 compound treatment 0.207 -0.00803 -0.2 0.213 -0.001 -0.05 -0.177 -0.849 3178774 Maybridge4_003437 FC(F)(F)c1ccncc1C(=O)Nc2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M06 compound treatment 0.181 -0.034 -0.86 0.187 -0.027 -1.28 -1.5109 -0.9816 3064958 Maybridge4_003438 NNC(=O)CC1=Nn2c(nnc2SC1)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M07 compound treatment 0.206 -0.00903 -0.23 0.213 -0.001 -0.05 -0.1949 -0.8358 3178775 Maybridge4_003439 CCN(Cc1cc(Cl)cc(Cl)c1)C(=O)c2cnc(OC)cc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M08 compound treatment 0.207 -0.00803 -0.2 0.204 -0.01 -0.47 -0.4779 -0.9288 1042478 Maybridge4_003440 CNc1cc(=O)n(C)c(=O)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M09 compound treatment 0.201 -0.014 -0.35 0.206 -0.008 -0.38 -0.5183 -0.9995 3064959 Maybridge4_003441 Fc1ccc(NC(=O)c2cnccc2C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M10 compound treatment 0.196 -0.019 -0.48 0.206 -0.008 -0.38 -0.6077 -0.9929 1313888 Maybridge4_003442 COc1cc(ccc1O)C2=NC(O)C(=O)Nc3ccc(Cl)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M11 compound treatment 0.204 -0.011 -0.28 0.21 -0.004 -0.19 -0.3309 -0.9821 3064960 Maybridge4_003443 NNC(=O)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M12 compound treatment 0.201 -0.014 -0.35 0.203 -0.011 -0.52 -0.6185 -0.9826 3178776 Maybridge4_003444 Fc1ccc(cc1)c2nnc(CSCc3cccc4ccccc34)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M13 compound treatment 0.235 0.02 0.5 0.255 0.041 1.94 1.7275 0.8625 3178777 Maybridge4_003445 Clc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M14 compound treatment 0.202 -0.013 -0.33 0.208 -0.006 -0.28 -0.4335 -0.9972 3064961 Maybridge4_003446 Nn1c(cc(c(C#N)c1=O)C(F)(F)F)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M15 compound treatment 0.201 -0.014 -0.35 0.212 -0.002 -0.09 -0.3177 -0.8654 3178778 Maybridge4_003447 CCOC(=O)c1cnn2c1nc(Oc3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M16 compound treatment 0.185 -0.03 -0.76 0.199 -0.015 -0.71 -1.0383 -0.9994 1593342 Maybridge4_003448 CC(C)NC(=O)c1cccc2cccc(Sc3ccccc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M17 compound treatment 0.194 -0.021 -0.53 0.196 -0.018 -0.85 -0.9777 -0.9744 1609655 Maybridge4_003449 O=c1[nH]nc(cc1CC2CCCCC2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M18 compound treatment 0.198 -0.017 -0.43 0.202 -0.012 -0.57 -0.7056 -0.9907 1690877 Maybridge4_003450 O=c1n(c2ccccc2)c(=O)n3C4CCC(C4)n31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M19 compound treatment 0.209 -0.00603 -0.15 0.212 -0.002 -0.09 -0.1747 -0.9736 1634815 Maybridge4_003451 Cc1cc(C)n(NC(=S)NCc2cccs2)c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M20 compound treatment 0.22 0.00497 0.13 0.212 -0.002 -0.09 0.022 0.1398 3065001 Maybridge4_003452 C1Sc2ccccc2C3=Nc4ccccc4SC(C13)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M21 compound treatment 0.258 0.043 1.09 0.219 0.005 0.24 0.9353 0.8413 3065002 Maybridge4_003453 CN(C)/C=C/C(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)c(C)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M22 compound treatment 0.197 -0.018 -0.46 0.201 -0.013 -0.61 -0.7569 -0.9892 3065003 Maybridge4_003454 NC(=O)c1cc(Cl)ccc1I 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M23 mock treatment 0.198 -0.017 -0.43 0.201 -0.013 -0.61 -0.739 -0.9849 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 M24 mock treatment 0.211 -0.00403 -0.1 0.214 0.0 0.0 -0.0721 -0.7071 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N01 compound treatment 0.199 -0.016 -0.41 0.209 -0.005 -0.24 -0.4537 -0.967 1588083 Maybridge4_003455 CC(=O)Oc1ccc(cc1)c2coc3cc(OC(=O)C)cc(OC(=O)C)c3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N02 compound treatment 0.21 -0.00503 -0.13 0.22 0.006 0.28 0.1106 0.3558 1124592 Maybridge4_003456 CC1CC2(CCCCC2)N(Cc3ccccc13)S(=O)(=O)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N03 compound treatment 0.212 -0.00303 -0.08 0.212 -0.002 -0.09 -0.121 -0.9946 3065004 Maybridge4_003457 CNC(=S)C1(CC2CC3CC(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N04 compound treatment 0.207 -0.00803 -0.2 0.206 -0.008 -0.38 -0.411 -0.9575 1007974 Maybridge4_003458 O=C(Nc1ccccc1)OC2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N05 compound treatment 0.201 -0.014 -0.35 0.215 0.001 0.05 -0.2174 -0.6075 3178779 Maybridge4_003459 CC(CNc1ccccc1)/C(=N/c2ccccc2)/Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N06 compound treatment 0.2 -0.015 -0.38 0.209 -0.005 -0.24 -0.4359 -0.9739 1711036 Maybridge4_003460 CC1(C)c2ccccc2N3CC(=O)N(CC=C)C31C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N07 compound treatment 0.199 -0.016 -0.41 0.201 -0.013 -0.61 -0.7212 -0.9796 854262 Maybridge4_003461 CC(N)(Cc1cccc(O)c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N08 compound treatment 0.207 -0.00803 -0.2 0.209 -0.005 -0.24 -0.3107 -0.9971 1129507 Maybridge4_003462 CC(N(C(=O)c1sc2ccccc2c1Cl)c3ccccn3)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N09 compound treatment 0.203 -0.012 -0.3 0.204 -0.01 -0.47 -0.5494 -0.9773 1387784 Maybridge4_003463 COc1ccc(Sc2ccccc2COC(=O)C)c(c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N10 compound treatment 0.206 -0.00903 -0.23 0.21 -0.004 -0.19 -0.2952 -0.9956 1366361 Maybridge4_003464 NNC(=O)Cn1nnc(n1)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N11 compound treatment 0.199 -0.016 -0.41 0.208 -0.006 -0.28 -0.4872 -0.9848 3178780 Maybridge4_003465 CC1(C)NCS[C@H]1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N12 compound treatment 0.212 -0.00303 -0.08 0.214 0.0 0.0 -0.0542 -0.7071 2078075 Maybridge4_003466 CC[n+]1c(C)csc1Nc2ccc(cc2)N3CC(C)OC(C)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N13 compound treatment 0.197 -0.018 -0.46 0.212 -0.002 -0.09 -0.3892 -0.836 3178781 Maybridge4_003467 CCOC(NC(=O)Nc1ccc(Br)cc1)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N14 compound treatment 0.21 -0.00503 -0.13 0.212 -0.002 -0.09 -0.1568 -0.9893 3065007 Maybridge4_003468 FC(F)(F)c1cc(=O)oc2cc(NC(=O)c3cc(Cl)cc(Cl)c3)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N15 compound treatment 0.179 -0.036 -0.91 0.204 -0.01 -0.47 -0.9784 -0.9533 1675436 Maybridge4_003469 CCOC(=O)c1c(C)n(O)c2ccc3nonc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N16 compound treatment 0.206 -0.00903 -0.23 0.211 -0.003 -0.14 -0.2617 -0.9738 1084802 Maybridge4_003470 CC(C)CCc1c(C)nc(N)nc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N17 compound treatment 0.206 -0.00903 -0.23 0.206 -0.008 -0.38 -0.4289 -0.9708 1383041 Maybridge4_003471 Clc1ccc(C(=O)N2CCC(CC2)NC(=O)c3ccccc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N18 compound treatment 0.203 -0.012 -0.3 0.208 -0.006 -0.28 -0.4157 -0.9994 3065008 Maybridge4_003472 CS/C(=N/C(C)(C)C)/Nc1ccccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N19 compound treatment 0.201 -0.014 -0.35 0.201 -0.013 -0.61 -0.6854 -0.9659 1673966 Maybridge4_003473 Cc1c(NC(=O)C(C)(C)C)c(=O)n(c2ccccc2)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N20 compound treatment 0.194 -0.021 -0.53 0.205 -0.009 -0.43 -0.6768 -0.9939 1479223 Maybridge4_003474 Cc1cc(Nc2ccc(F)c(Cl)c2)nc(NC(=O)C(C)(C)C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N21 compound treatment 0.195 -0.02 -0.51 0.204 -0.01 -0.47 -0.6924 -0.9994 1920716 Maybridge4_003475 CC(C)COc1ccc(cc1)/C(=N\O)/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N22 compound treatment 0.205 -0.01 -0.25 0.206 -0.008 -0.38 -0.4468 -0.9811 3178782 Maybridge4_003476 CC(=C)CC1C(=NN(C1=O)S(=O)(=O)c2ccccc2Cl)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N23 mock treatment 0.205 -0.01 -0.25 0.208 -0.006 -0.28 -0.3799 -0.9984 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 N24 mock treatment 0.219 0.00397 0.1 0.217 0.003 0.14 0.1712 0.9856 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O01 compound treatment 0.274 0.059 1.49 0.276 0.062 2.93 3.1267 0.9508 3178783 Maybridge4_003477 CSC1=N/C(=C\c2ccc(Cl)cc2)/C(=O)N1CCOc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O02 compound treatment 0.213 -0.00203 -0.05 0.208 -0.006 -0.28 -0.2369 -0.8218 3065009 Maybridge4_003478 Cc1ccc(OCc2nnc(S)n2C3CCCCC3)c4CCCc41 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O03 compound treatment 0.231 0.016 0.4 0.212 -0.002 -0.09 0.2186 0.5273 1042314 Maybridge4_003479 CNC(=O)Nc1cccc2cccnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O04 compound treatment 0.217 0.00197 0.05 0.22 0.006 0.28 0.2358 0.8187 1378461 Maybridge4_003480 S=C(NC1CCCCC1)Nc2ccc3[nH]ccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O05 compound treatment 0.213 -0.00203 -0.05 0.214 0.0 0.0 -0.0363 -0.7071 3178784 Maybridge4_003481 FC(F)(F)c1ccncc1C(=O)NCc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O06 compound treatment 0.212 -0.00303 -0.08 0.217 0.003 0.14 0.0461 0.2859 3065010 Maybridge4_003482 CC(C)(C)C(=S)Nc1cccc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O07 compound treatment 0.215 -3.13E-5 0.0 0.208 -0.006 -0.28 -0.2011 -0.7091 3178785 Maybridge4_003483 COc1cccc(CNC(=O)c2cnc(OC)cc2C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O08 compound treatment 0.222 0.00697 0.18 0.214 0.0 0.0 0.1246 0.7071 1115300 Maybridge4_003484 NNC(=O)COc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O09 compound treatment 0.227 0.012 0.3 0.225 0.011 0.52 0.5817 0.9668 3178786 Maybridge4_003485 NC(=O)C1=CN(CCC1C(F)(F)F)C(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O10 compound treatment 0.229 0.014 0.35 0.223 0.009 0.43 0.5506 0.9957 1008942 Maybridge4_003486 Cc1cccc(NC(=O)Nc2cccc(C)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O11 compound treatment 0.218 0.00297 0.08 0.232 0.018 0.85 0.6548 0.7665 3178787 Maybridge4_003487 FC(F)(F)COc1ncccc1C(=O)NCc2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O12 compound treatment 0.221 0.00597 0.15 0.228 0.014 0.66 0.5747 0.8466 1449652 Maybridge4_003488 COC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c3ccc(CNC(=O)c4ccccc4)s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O13 compound treatment 0.204 -0.011 -0.28 0.218 0.004 0.19 -0.0635 -0.1885 3178788 Maybridge4_003489 COC(=O)c1cc2cc(Br)ccc2c(Br)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O14 compound treatment 0.209 -0.00603 -0.15 0.214 0.0 0.0 -0.1078 -0.7071 1523809 Maybridge4_003490 CCOC(=O)COc1nc(C)c(CC=C)c(C)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O15 compound treatment 0.23 0.015 0.38 0.23 0.016 0.76 0.8024 0.9488 1444175 Maybridge4_003491 CCOC(=O)c1cnn2c1nc(N3CC(C)CC(C)C3)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O16 compound treatment 0.358 0.143 3.61 0.333 0.119 5.63 6.5338 0.9771 3065040 Maybridge4_003492 O=C1/C(=C/c2ccc3ccccc3c2)/COc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O17 compound treatment 0.212 -0.00303 -0.08 0.214 0.0 0.0 -0.0542 -0.7071 3065041 Maybridge4_003493 Cc1cc(CO)cc(C)c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O18 compound treatment 0.204 -0.011 -0.28 0.21 -0.004 -0.19 -0.3309 -0.9821 1280927 Maybridge4_003494 O=c1n(c2ccccc2)c(=O)n3C4CC(C=C4)n31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O19 compound treatment 0.213 -0.00203 -0.05 0.214 0.0 0.0 -0.0363 -0.7071 3065042 Maybridge4_003495 CC1=C(Sc2ccccc2N1)C(=O)Nn3cnc4cccc(F)c4c3=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O20 compound treatment 0.276 0.061 1.54 0.267 0.053 2.51 2.8616 0.9728 3065043 Maybridge4_003496 Cc1ccc(cc1)C2CC(=Nc3ccccc3S2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O21 compound treatment 0.212 -0.00303 -0.08 0.223 0.009 0.43 0.2467 0.5706 1222795 Maybridge4_003497 CCOC(=O)c1cnn(C(=O)COc2ccc(cc2C(C)(C)C)C(C)(C)C)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O22 compound treatment 0.222 0.00697 0.18 0.217 0.003 0.14 0.2249 0.9942 3065044 Maybridge4_003498 Cc1cc(nc2CC(C)(C)C/C(=N/O)/c12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O23 mock treatment 0.216 9.69E-4 0.02 0.214 0.0 0.0 0.0173 0.7071 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 O24 mock treatment 0.231 0.016 0.4 0.238 0.024 1.13 1.0877 0.9032 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P01 compound treatment 0.28 0.065 1.64 0.262 0.048 2.27 2.766 0.9874 1411988 Maybridge4_003499 O=C(CC#N)NC(=O)NC1(CC2CC3CC(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P02 compound treatment 0.233 0.018 0.45 0.231 0.017 0.8 0.8895 0.9635 1452749 Maybridge4_003500 CC1CC2(CCCCC2)N(Cc3ccccc13)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P03 compound treatment 0.239 0.024 0.61 0.256 0.042 1.99 1.8325 0.8827 2102798 Maybridge4_003501 COC(=O)/C=C\1/OC(=CC1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P04 compound treatment 0.244 0.029 0.73 0.237 0.023 1.09 1.2867 0.9815 1582498 Maybridge4_003502 CC(=O)NC(=O)NCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P05 compound treatment 0.235 0.02 0.5 0.254 0.04 1.89 1.6941 0.8656 3065047 Maybridge4_003503 CCOC(=O)CC1=NC(=O)CS1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P06 compound treatment 0.22 0.00497 0.13 0.229 0.015 0.71 0.5902 0.8196 1631994 Maybridge4_003504 Cc1ccc2N3CC(=O)N(Cc4ccccc4)C3(C)C(C)(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P07 compound treatment 0.221 0.00597 0.15 0.236 0.022 1.04 0.8421 0.8013 3065048 Maybridge4_003505 CC(=O)N1CC(O)C[C@H]1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P08 compound treatment 0.213 -0.00203 -0.05 0.221 0.007 0.33 0.1977 0.5903 3178789 Maybridge4_003506 CN1N=C(C)C(Cc2c(Cl)cccc2Cl)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P09 compound treatment 0.261 0.046 1.16 0.231 0.017 0.8 1.3901 0.9838 1247915 Maybridge4_003507 O=C(Oc1ccc(Oc2ccccc2)cc1)N3CCC(CC3)OC(=O)n4ccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P10 compound treatment 0.226 0.011 0.28 0.229 0.015 0.71 0.6975 0.9161 3065049 Maybridge4_003508 CN(C)/N=C(\Cn1nnc(n1)N2CCCC2)/c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P11 compound treatment 0.224 0.00897 0.23 0.229 0.015 0.71 0.6617 0.8889 1294581 Maybridge4_003509 OC(=O)c1ccc2cc[nH]c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P12 compound treatment 0.229 0.014 0.35 0.223 0.009 0.43 0.5506 0.9957 1153919 Maybridge4_003510 CC(C)(C)c1ccc(NC(=S)NCc2cccnc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P13 compound treatment 0.227 0.012 0.3 0.239 0.025 1.18 1.0497 0.8604 3178790 Maybridge4_003511 CN(C)C(=O)NC(Nc1cc(C)on1)(C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P14 compound treatment 0.225 0.00997 0.25 0.239 0.025 1.18 1.0139 0.839 1634696 Maybridge4_003512 OCN1N=C(CCC1=O)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P15 compound treatment 0.229 0.014 0.35 0.236 0.022 1.04 0.9851 0.8969 1538301 Maybridge4_003513 OC(=O)CCn1nc(Nc2ccccc2)n(c3ccccc3)c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P16 compound treatment 0.254 0.039 0.99 0.238 0.024 1.13 1.4989 0.9975 3065050 Maybridge4_003514 COCc1nc(S)nc(O)c1Cc2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P17 compound treatment 0.243 0.028 0.71 0.249 0.035 1.65 1.67 0.9281 1358448 Maybridge4_003515 COc1ccccc1C2CCN(CC2)C(=O)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P18 compound treatment 0.227 0.012 0.3 0.229 0.015 0.71 0.7154 0.9279 3065051 Maybridge4_003516 CC(C)(C)NC(=S)NCC1CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P19 compound treatment 0.244 0.029 0.73 0.229 0.015 0.71 1.0193 0.9999 1357507 Maybridge4_003517 Clc1ccc(Nc2ccc(nn2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P20 compound treatment 0.204 -0.011 -0.28 0.173 -0.041 -1.94 -1.5677 -0.8006 1680143 Maybridge4_003518 Cc1cc(Nc2ccc(F)cc2)nc(SCc3c(Cl)cccc3Cl)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P21 compound treatment 0.231 0.016 0.4 0.223 0.009 0.43 0.5863 0.9997 1714479 Maybridge4_003519 CCOC(=O)N1CCN(CC(O)Cn2c(=O)n(C)c3ncn(C)c3c2=O)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P22 compound treatment 0.232 0.017 0.43 0.226 0.012 0.57 0.7045 0.9905 3178866 Maybridge4_003520 CCCC1=NN(C(=O)C1CC=C)S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P23 mock treatment 0.257 0.042 1.06 0.229 0.015 0.71 1.2517 0.9808 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2058 P24 mock treatment 0.248 0.033 0.83 0.238 0.024 1.13 1.3917 0.9885 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A01 compound treatment 0.232 0.0206 0.52 0.239 0.0278 1.31 1.296 0.9178 1585984 Maybridge4_003521 CC1=NN(C(=O)C2CC2)C(=O)C1Cc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A02 compound treatment 0.251 0.0396 1.0 0.199 -0.0122 -0.58 0.2986 0.2585 1074928 Maybridge4_003522 S=c1cc(ss1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A03 compound treatment 0.219 0.00756 0.19 0.229 0.0178 0.84 0.7293 0.8464 3178867 Maybridge4_003523 Fc1ccc(N(C(=O)c2ccco2)C3=NCCCC(=O)S3)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A04 compound treatment 0.224 0.0126 0.32 0.218 0.00677 0.32 0.451 1.0 3065053 Maybridge4_003524 CN(C)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A05 compound treatment 0.222 0.0106 0.27 0.212 7.74E-4 0.04 0.2147 0.7966 1513145 Maybridge4_003525 CCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(CC)CC)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A06 compound treatment 0.232 0.0206 0.52 0.216 0.00477 0.23 0.5272 0.9302 1235942 Maybridge4_003526 CC(C)(C)NC(=O)Nc1ccc2ccccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A07 compound treatment 0.216 0.00456 0.12 0.222 0.0108 0.51 0.4417 0.8458 1494176 Maybridge4_003527 Cc1cccc(NC(=S)Nc2ccccn2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A08 compound treatment 0.231 0.0196 0.49 0.21 -0.00123 -0.06 0.3088 0.62 3065054 Maybridge4_003528 CNN1C(=O)c2cccc3cccc(C1=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A09 compound treatment 0.27 0.0586 1.48 0.266 0.0548 2.59 2.8779 0.9648 1077258 Maybridge4_003529 COc1ccc(cc1)C(CC(=O)c2ccccc2)CC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A10 compound treatment 0.233 0.0216 0.55 0.234 0.0228 1.08 1.1468 0.9503 3065056 Maybridge4_003530 Brc1ccc(cc1)C(=O)CC(CC(=O)c2ccc(Br)cc2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A11 compound treatment 0.231 0.0196 0.49 0.22 0.00877 0.41 0.643 0.9962 1076053 Maybridge4_003531 CN(C)CN1C(=O)c2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A12 compound treatment 0.221 0.00956 0.24 0.225 0.0138 0.65 0.6314 0.909 1711456 Maybridge4_003532 O=C1CSC(N1c2cccnc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A13 compound treatment 0.228 0.0166 0.42 0.236 0.0248 1.17 1.1242 0.9039 3065058 Maybridge4_003533 Cc1c(C)c(NC(=O)/C=C/C(=O)O)c(C)c(C)c1NC(=O)/C=C/C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A14 compound treatment 0.236 0.0246 0.62 0.231 0.0198 0.93 1.1001 0.9803 3065084 Maybridge4_003534 CCc1ccc(cc1)n2nn[nH]c2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A15 compound treatment 0.199 -0.0124 -0.31 0.201 -0.0102 -0.48 -0.5642 -0.9783 1012391 Maybridge4_003535 Clc1cccc(NC(=S)Nc2cccc(Cl)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A16 compound treatment 0.231 0.0196 0.49 0.234 0.0228 1.08 1.111 0.9377 3065085 Maybridge4_003536 Cc1oc2ccccc2c1CNC(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A17 compound treatment 0.215 0.00356 0.09 0.235 0.0238 1.12 0.8584 0.7613 1164445 Maybridge4_003537 CCc1ccc(cc1)N2C(=O)CC(Sc3ccccc3N)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A18 compound treatment 0.21 -0.00144 -0.04 0.21 -0.00123 -0.06 -0.0667 -0.9747 3065086 Maybridge4_003538 C/C(=N\CCc1ccc(Cl)cc1)/c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A19 compound treatment 0.224 0.0126 0.32 0.213 0.00177 0.08 0.2839 0.8642 1020973 Maybridge4_003539 CC1(NC(=O)NC1=O)C2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A20 compound treatment 0.212 5.62E-4 0.01 0.215 0.00377 0.18 0.1362 0.7611 3065087 Maybridge4_003540 Cc1ccc(NC(=C2C(=O)c3ccccc3C2=O)C#N)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A21 compound treatment 0.226 0.0146 0.37 0.21 -0.00123 -0.06 0.2194 0.5886 3065088 Maybridge4_003541 CC(=O)Nc1nnc(o1)c2c(C)onc2c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A22 compound treatment 0.238 0.0266 0.67 0.22 0.00877 0.41 0.7682 0.9732 3065089 Maybridge4_003542 Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A23 mock treatment 0.224 0.0126 0.32 0.225 0.0138 0.65 0.685 0.9455 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 A24 mock treatment 0.241 0.0296 0.75 0.235 0.0238 1.12 1.3232 0.9804 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B01 compound treatment 0.23 0.0186 0.47 0.236 0.0248 1.17 1.16 0.9194 1186435 Maybridge4_003543 CCc1ccc(O)c(c1)C2(O)C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B02 compound treatment 0.227 0.0156 0.39 0.227 0.0158 0.75 0.8055 0.9554 1389708 Maybridge4_003544 CCOc1ccc(NC23SCC(=O)C3CCc4ccccc42)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B03 compound treatment 0.226 0.0146 0.37 0.224 0.0128 0.6 0.6873 0.9718 1565816 Maybridge4_003545 CC(C)(C)c1ccc(cc1)C(=O)Oc2ccccc2CCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B04 compound treatment 0.179 -0.0324 -0.82 0.185 -0.0262 -1.24 -1.4566 -0.9799 3178868 Maybridge4_003546 CCSC(=S)c1c(C)nn(c1O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B05 compound treatment 0.221 0.00956 0.24 0.225 0.0138 0.65 0.6314 0.909 1315983 Maybridge4_003547 Clc1ccc(NC(C#N)c2ccccc2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B06 compound treatment 0.211 -4.38E-4 -0.01 0.208 -0.00323 -0.15 -0.1157 -0.7564 1049908 Maybridge4_003548 Fc1ccc(cc1)C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B07 compound treatment 0.201 -0.0104 -0.26 0.209 -0.00223 -0.11 -0.261 -0.9187 3178869 Maybridge4_003549 NC(=S)Nc1ccccc1OC(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B08 compound treatment 0.214 0.00256 0.06 0.217 0.00577 0.27 0.2388 0.8513 3178870 Maybridge4_003550 COc1ccc(cc1)C(=O)NCc2c(C)onc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B09 compound treatment 0.194 -0.0174 -0.44 0.199 -0.0122 -0.58 -0.7204 -0.9911 3065091 Maybridge4_003551 CC1CN(CC(C)O1)c2ccccc2OC(=O)Nc3ccc(OC(F)(F)F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B10 compound treatment 0.251 0.0396 1.0 0.247 0.0358 1.69 1.9031 0.9686 3178871 Maybridge4_003552 Clc1ccc2nc(NC(=O)C3CN(C3)C(c4ccccc4)c5ccccc5)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B11 compound treatment 0.203 -0.00844 -0.21 0.208 -0.00323 -0.15 -0.2587 -0.9865 3178872 Maybridge4_003553 COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3ccc(OC(F)(F)F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B12 compound treatment 0.209 -0.00244 -0.06 0.206 -0.00523 -0.25 -0.2183 -0.8572 3065092 Maybridge4_003554 CCc1ccnc(NC(=O)CC2(CC(=O)O)CCCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B13 compound treatment 0.205 -0.00644 -0.16 0.212 7.74E-4 0.04 -0.0892 -0.5347 1734850 Maybridge4_003555 COc1cc2N3C(=O)c4ccccc4C3(O)OC(=O)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B14 compound treatment 0.214 0.00256 0.06 0.217 0.00577 0.27 0.2388 0.8513 3065093 Maybridge4_003556 Cc1nn(nc1CNC(=O)c2cc(F)cc3COCOc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B15 compound treatment 0.212 5.62E-4 0.01 0.211 -2.26E-4 -0.01 0.0025 0.141 3178873 Maybridge4_003557 NNC(=S)NCc1ccc(F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B16 compound treatment 0.202 -0.00944 -0.24 0.207 -0.00423 -0.2 -0.31 -0.9961 3178874 Maybridge4_003558 Cc1nn(C)c2sc(cc12)C(=O)N(Cc3ccccn3)Cc4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B17 compound treatment 0.203 -0.00844 -0.21 0.203 -0.00823 -0.39 -0.4258 -0.96 3065094 Maybridge4_003559 CN/1N=C(CS\C1=N\c2ccccc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B18 compound treatment 0.207 -0.00444 -0.11 0.226 0.0148 0.7 0.4145 0.586 3178875 Maybridge4_003560 O=C(Nc1ccc(cc1)N2CCOCC2)c3cnc4ccccc4n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B19 compound treatment 0.211 -4.38E-4 -0.01 0.211 -2.26E-4 -0.01 -0.0154 -0.9998 1661129 Maybridge4_003561 Cc1ccc(CNC(=S)NCCO)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B20 compound treatment 0.213 0.00156 0.04 0.209 -0.00223 -0.11 -0.0465 -0.4135 3178876 Maybridge4_003562 CN1CCN(CC1)c2ccc(CNC(=O)c3ccc4OCCOc4c3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B21 compound treatment 0.211 -4.38E-4 -0.01 0.213 0.00177 0.08 0.0515 0.6086 1246483 Maybridge4_003563 COc1ccc(cc1)C2C3CCc4ccccc4C3=NN2CCOC(=O)C5CC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B22 compound treatment 0.201 -0.0104 -0.26 0.204 -0.00723 -0.34 -0.4281 -0.9919 1407515 Maybridge4_003564 CCOC(=O)C1CCN(CC1)C(=O)CN2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B23 mock treatment 0.212 5.62E-4 0.01 0.213 0.00177 0.08 0.0694 0.8154 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 B24 mock treatment 0.218 0.00656 0.17 0.243 0.0318 1.5 1.1794 0.7805 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C01 compound treatment 0.19 -0.0214 -0.54 0.191 -0.0202 -0.96 -1.0593 -0.9639 3178877 Maybridge4_003565 CCCc1cc(O)nc(NC(=N)Nc2cccc(c2)C(F)(F)F)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C02 compound treatment 0.2 -0.0114 -0.29 0.203 -0.00823 -0.39 -0.4794 -0.9894 3065097 Maybridge4_003566 O=C1N(Nc2ccc(cc2)N3CCOCC3)C(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C03 compound treatment 0.219 0.00756 0.19 0.223 0.0118 0.56 0.5288 0.8985 3065098 Maybridge4_003567 CCCc1nc(SCC2CC2)nc(O)c1CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C04 compound treatment 0.131 -0.0804 -2.03 0.153 -0.0582 -2.75 -3.3844 -0.9889 3178878 Maybridge4_003568 Oc1c(Cl)cc(Cl)cc1/C=N/c2ccnn2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C05 compound treatment 0.22 0.00856 0.22 0.226 0.0148 0.7 0.6469 0.8848 3178879 Maybridge4_003569 FC(F)(F)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C06 compound treatment 0.202 -0.00944 -0.24 0.206 -0.00523 -0.25 -0.3434 -0.9998 1525321 Maybridge4_003570 CCc1ccc(NC(=S)Nc2ccccc2C(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C07 compound treatment 0.188 -0.0234 -0.59 0.188 -0.0232 -1.1 -1.1954 -0.9581 1218939 Maybridge4_003571 NNC(=S)NC1CCCCCCCCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C08 compound treatment 0.204 -0.00744 -0.19 0.202 -0.00923 -0.44 -0.4414 -0.9293 3065100 Maybridge4_003572 C(N1C2CCCCCN2c3ccccc13)c4ccncc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C09 compound treatment 0.259 0.0476 1.2 0.258 0.0468 2.21 2.4138 0.959 3178880 Maybridge4_003573 O=C(CC(CC(=O)c1ccccc1)c2cccc3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C10 compound treatment 0.241 0.0296 0.75 0.247 0.0358 1.69 1.7243 0.9326 3178881 Maybridge4_003574 Cn1cccc1C(=S)NC(=O)Nc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C11 compound treatment 0.205 -0.00644 -0.16 0.209 -0.00223 -0.11 -0.1895 -0.9777 3065101 Maybridge4_003575 CC1CC(CC(C)(C)C1)NC(=S)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C12 compound treatment 0.198 -0.0134 -0.34 0.207 -0.00423 -0.2 -0.3815 -0.968 3065130 Maybridge4_003576 Clc1ccc(cc1)N2C(SCC2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C13 compound treatment 0.202 -0.00944 -0.24 0.207 -0.00423 -0.2 -0.31 -0.9961 1084590 Maybridge4_003577 FC(F)(F)c1cccc(c1)n2c(=O)c3ccccc3[nH]c2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C14 compound treatment 0.208 -0.00344 -0.09 0.214 0.00277 0.13 0.0313 0.1988 3065131 Maybridge4_003578 COc1ccc(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C15 compound treatment 0.197 -0.0144 -0.37 0.198 -0.0132 -0.63 -0.7002 -0.9672 1657408 Maybridge4_003579 CCOc1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(OCC)cc5)c(=O)c4cc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C16 compound treatment 0.195 -0.0164 -0.42 0.196 -0.0152 -0.72 -0.8028 -0.9659 3065132 Maybridge4_003580 C/C(=N\CCc1c[nH]c2ccccc12)/c3ccccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C17 compound treatment 0.204 -0.00744 -0.19 0.2 -0.0112 -0.53 -0.5082 -0.9027 3065134 Maybridge4_003581 CCc1ccc(NC2=NCCS2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C18 compound treatment 0.203 -0.00844 -0.21 0.204 -0.00723 -0.34 -0.3924 -0.9743 3065135 Maybridge4_003582 Clc1ccc(CCn2nn[nH]c2=S)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C19 compound treatment 0.2 -0.0114 -0.29 0.195 -0.0162 -0.77 -0.7469 -0.9111 1919115 Maybridge4_003583 COc1ccc(CC/N=C/c2ccccc2O)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C20 compound treatment 0.202 -0.00944 -0.24 0.21 -0.00123 -0.06 -0.2097 -0.854 3065136 Maybridge4_003584 O=C1C(=C(Nc2cccnc2)C#N)C(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C21 compound treatment 0.169 -0.0424 -1.07 0.175 -0.0362 -1.71 -1.9696 -0.9746 1317332 Maybridge4_003585 CC(C)c1cccc(C(C)C)c1NC(=S)Nc2cccc(C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C22 compound treatment 0.189 -0.0224 -0.57 0.196 -0.0152 -0.72 -0.9101 -0.9931 3065137 Maybridge4_003586 Clc1ccc(s1)C(=O)CC2OC(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C23 mock treatment 0.189 -0.0224 -0.57 0.193 -0.0182 -0.86 -1.0104 -0.9794 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 C24 mock treatment 0.212 5.62E-4 0.01 0.204 -0.00723 -0.34 -0.2315 -0.6771 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D01 compound treatment 0.099 -0.112 -2.84 0.094 -0.117 -5.54 -5.9287 -0.9519 1200638 Maybridge4_003587 Cc1ccc(cc1)N2C(C(=O)c3ccc(C)cc3O)c4ccccc4C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D02 compound treatment 0.201 -0.0104 -0.26 0.203 -0.00823 -0.39 -0.4616 -0.9822 1391574 Maybridge4_003588 COc1ccc(Cc2nnc(N)o2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D03 compound treatment 0.207 -0.00444 -0.11 0.204 -0.00723 -0.34 -0.3209 -0.8924 1057870 Maybridge4_003589 O=C1CC(=O)N(Cc2ccccc2)C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D04 compound treatment 0.218 0.00656 0.17 0.216 0.00477 0.23 0.2769 0.9886 1006014 Maybridge4_003590 OC(=O)c1cc(O)nc(O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D05 compound treatment 0.2 -0.0114 -0.29 0.198 -0.0132 -0.63 -0.6466 -0.9386 3178961 Maybridge4_003591 Cc1ccc(F)cc1N2C(=O)COCC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D06 compound treatment 0.195 -0.0164 -0.42 0.197 -0.0142 -0.67 -0.7694 -0.9732 3065138 Maybridge4_003592 N[C@@H](CC1CCCCC1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D07 compound treatment 0.197 -0.0144 -0.37 0.204 -0.00723 -0.34 -0.4996 -0.9995 3178962 Maybridge4_003593 OCC1(CO)CSC(=N1)Nc2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D08 compound treatment 0.202 -0.00944 -0.24 0.203 -0.00823 -0.39 -0.4437 -0.9725 3065139 Maybridge4_003594 Cc1onc(c1CNC(=O)C2CCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D09 compound treatment 0.192 -0.0194 -0.49 0.194 -0.0172 -0.81 -0.9233 -0.9708 3178963 Maybridge4_003595 FC(F)(F)Oc1ccc(NC(=O)Oc2ccccc2N3CCOCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D10 compound treatment 0.189 -0.0224 -0.57 0.193 -0.0182 -0.86 -1.0104 -0.9794 3178964 Maybridge4_003596 O=C(NCc1cc2ccccc2s1)C3CN(C3)C(c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D11 compound treatment 0.196 -0.0154 -0.39 0.205 -0.00623 -0.29 -0.4841 -0.9903 1719612 Maybridge4_003597 O=C1CC2(CCCc3ccccc32)C(=O)N1CN4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D12 compound treatment 0.245 0.0336 0.85 0.233 0.0218 1.03 1.3279 0.9954 3178965 Maybridge4_003598 Fc1cc(NC(=O)Nc2ccc(cc2)c3nc4ccccc4s3)c5OCOCc5c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D13 compound treatment 0.151 -0.0604 -1.53 0.166 -0.0452 -2.14 -2.5923 -0.9864 3065140 Maybridge4_003599 CCCC(/N=C/c1cc(Cl)ccc1O)/N=C/c2cc(Cl)ccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D14 compound treatment 0.211 -4.38E-4 -0.01 0.212 7.74E-4 0.04 0.0181 0.4723 3178966 Maybridge4_003600 CC(C)c1ccc(NC(=O)c2cc(F)cc3COCOc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D15 compound treatment 0.206 -0.00544 -0.14 0.207 -0.00423 -0.2 -0.2385 -0.9834 3065142 Maybridge4_003601 Fc1ccc(Cn2nn[nH]c2=S)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D16 compound treatment 0.203 -0.00844 -0.21 0.204 -0.00723 -0.34 -0.3924 -0.9743 3178967 Maybridge4_003602 Cc1cc(CNC(=O)c2cc(C)n(C)n2)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D17 compound treatment 0.263 0.0516 1.3 0.261 0.0498 2.35 2.5856 0.9612 1581411 Maybridge4_003603 COc1ccc(NC(=S)N2CCCC(=N2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D18 compound treatment 0.208 -0.00344 -0.09 0.202 -0.00923 -0.44 -0.3698 -0.8317 3065143 Maybridge4_003604 COc1ccc(CC(=O)Nc2ccc(cc2)N3CCOCC3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D19 compound treatment 0.213 0.00156 0.04 0.212 7.74E-4 0.04 0.0538 0.9993 3178968 Maybridge4_003605 CN(C)C(=S)NCCC1=CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D20 compound treatment 0.2 -0.0114 -0.29 0.201 -0.0102 -0.48 -0.5463 -0.9698 3065144 Maybridge4_003606 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3ccc4OCCc4c3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D21 compound treatment 0.234 0.0226 0.57 0.232 0.0208 0.98 1.0978 0.9666 3178969 Maybridge4_003607 CSc1ccc(cc1)C2C3CCCc4ccccc4C3=NN2CCO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D22 compound treatment 0.221 0.00956 0.24 0.229 0.0178 0.84 0.7651 0.8751 1607790 Maybridge4_003608 Fc1ccc(NC(=O)CN2C(=O)c3ccccc3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D23 mock treatment 0.21 -0.00144 -0.04 0.206 -0.00523 -0.25 -0.2004 -0.8025 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 D24 mock treatment 0.212 5.62E-4 0.01 0.209 -0.00223 -0.11 -0.0643 -0.606 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E01 compound treatment 0.215 0.00356 0.09 0.221 0.00977 0.46 0.3904 0.8293 1514931 Maybridge4_003609 CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(n1)c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E02 compound treatment 0.239 0.0276 0.7 0.233 0.0218 1.03 1.2206 0.982 3178970 Maybridge4_003610 CC1CC(CC(C)(C)C1)NC(=S)Nc2cc(C)ccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E03 compound treatment 0.203 -0.00844 -0.21 0.202 -0.00923 -0.44 -0.4592 -0.9459 3065145 Maybridge4_003611 Cc1cccc(C)c1NC(=S)N2CCCC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E04 compound treatment 0.198 -0.0134 -0.34 0.2 -0.0112 -0.53 -0.6155 -0.9768 3178971 Maybridge4_003612 Oc1ccccc1/C=N/c2ccccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E05 compound treatment 0.208 -0.00344 -0.09 0.21 -0.00123 -0.06 -0.1024 -0.9806 3178972 Maybridge4_003613 Oc1nc(S)nc(c1Cc2ccc(Cl)c(Cl)c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E06 compound treatment 0.221 0.00956 0.24 0.236 0.0248 1.17 0.9991 0.8355 3065146 Maybridge4_003614 CCOc1ccc(NC(=S)NC(c2ccccc2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E07 compound treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 3178973 Maybridge4_003615 Cc1cccc(C)c1NC2=NCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E08 compound treatment 0.201 -0.0104 -0.26 0.219 0.00777 0.37 0.0733 0.1619 3065190 Maybridge4_003616 COc1cc(CN2C3CCCCCN3c4ccccc24)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E09 compound treatment 0.199 -0.0124 -0.31 0.202 -0.00923 -0.44 -0.5307 -0.9871 1023038 Maybridge4_003617 CN(C)C(=S)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E10 compound treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 3065191 Maybridge4_003618 S=c1[nH]nnn1C2CC3CC2C4C=CCC34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E11 compound treatment 0.208 -0.00344 -0.09 0.201 -0.0102 -0.48 -0.4033 -0.8211 3065192 Maybridge4_003619 C(=N/c1ccccc1)\c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E12 compound treatment 0.205 -0.00644 -0.16 0.203 -0.00823 -0.39 -0.3901 -0.9253 3065193 Maybridge4_003620 CC(C)(C)c1ccc(/N=C/c2ccccc2O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E13 compound treatment 0.195 -0.0164 -0.42 0.209 -0.00223 -0.11 -0.3683 -0.859 1597004 Maybridge4_003621 CN(C)C(=S)Nc1ccc(cc1)S(=O)(=O)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E14 compound treatment 0.208 -0.00344 -0.09 0.207 -0.00423 -0.2 -0.2027 -0.9305 3065194 Maybridge4_003622 CCCNC(=O)OCN1C(=O)c2ccc(N)cc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E15 compound treatment 0.201 -0.0104 -0.26 0.207 -0.00423 -0.2 -0.3279 -0.9906 3065195 Maybridge4_003623 Cc1cccc(NC2=NCCCS2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E16 compound treatment 0.209 -0.00244 -0.06 0.211 -2.26E-4 -0.01 -0.0511 -0.8174 3178974 Maybridge4_003624 O=C1CSC(N1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E17 compound treatment 0.208 -0.00344 -0.09 0.204 -0.00723 -0.34 -0.303 -0.8596 3065196 Maybridge4_003625 COc1cc(NC(=S)N(C)C)c(OC)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E18 compound treatment 0.212 5.62E-4 0.01 0.214 0.00277 0.13 0.1028 0.7792 1132507 Maybridge4_003626 NNC(=S)NCCc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E19 compound treatment 0.254 0.0426 1.08 0.23 0.0188 0.89 1.3885 0.9954 3178975 Maybridge4_003627 Oc1ccc2ccccc2c1/C=N/Cc3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E20 compound treatment 0.202 -0.00944 -0.24 0.199 -0.0122 -0.58 -0.5774 -0.9234 1203485 Maybridge4_003628 CC(CC(=O)O)CC(=O)Nc1ccc(C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E21 compound treatment 0.209 -0.00244 -0.06 0.204 -0.00723 -0.34 -0.2851 -0.8214 3178976 Maybridge4_003629 CSc1cccc(NC(=S)NN(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E22 compound treatment 0.19 -0.0214 -0.54 0.194 -0.0172 -0.81 -0.9591 -0.9804 1385701 Maybridge4_003630 CC(C)(CC(=O)O)CC(=O)Nc1ccc(Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E23 mock treatment 0.201 -0.0104 -0.26 0.205 -0.00623 -0.29 -0.3947 -0.9985 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 E24 mock treatment 0.211 -4.38E-4 -0.01 0.21 -0.00123 -0.06 -0.0488 -0.8271 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F01 compound treatment 0.225 0.0136 0.34 0.209 -0.00223 -0.11 0.1681 0.4686 1225773 Maybridge4_003631 Cc1cc(C)c(O)c(c1)C2(O)C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F02 compound treatment 0.209 -0.00244 -0.06 0.199 -0.0122 -0.58 -0.4523 -0.7781 1310128 Maybridge4_003632 OCCn1nc(O)ccc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F03 compound treatment 0.216 0.00456 0.12 0.208 -0.00323 -0.15 -0.0263 -0.1374 1400202 Maybridge4_003633 O=c1n(Cc2cccnc2)c(=S)[nH]c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F04 compound treatment 0.209 -0.00244 -0.06 0.205 -0.00623 -0.29 -0.2517 -0.837 1055139 Maybridge4_003634 C(CC1CCNCC1)CC2CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F05 compound treatment 0.201 -0.0104 -0.26 0.209 -0.00223 -0.11 -0.261 -0.9187 1205535 Maybridge4_003635 CN1N=C2C(CCc3ccccc23)C1c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F06 compound treatment 0.202 -0.00944 -0.24 0.2 -0.0112 -0.53 -0.544 -0.9349 1475761 Maybridge4_003636 OC(=O)C1CCN(CC1)C(=O)OCC2c3ccccc3-c4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F07 compound treatment 0.201 -0.0104 -0.26 0.202 -0.00923 -0.44 -0.495 -0.971 3065197 Maybridge4_003637 COc1ccccc1NC2=NC(CO)(CO)CS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F08 compound treatment 0.212 5.62E-4 0.01 0.222 0.0108 0.51 0.3702 0.7266 3178977 Maybridge4_003638 Cc1onc(c1CNS(=O)(=O)c2cccc(Cl)c2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F09 compound treatment 0.207 -0.00444 -0.11 0.208 -0.00323 -0.15 -0.1872 -0.9886 1679129 Maybridge4_003639 OCCn1c(=O)[nH]c2ccsc2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F10 compound treatment 0.205 -0.00644 -0.16 0.209 -0.00223 -0.11 -0.1895 -0.9777 3178978 Maybridge4_003640 O=C(Nc1ccc(cc1)n2cncn2)c3ccccc3N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F11 compound treatment 0.2 -0.0114 -0.29 0.199 -0.0122 -0.58 -0.6132 -0.9488 1432542 Maybridge4_003641 OC1(NC(=O)Cc2ccccc2Cl)C(=O)c3ccccc3C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F12 compound treatment 0.249 0.0376 0.95 0.246 0.0348 1.64 1.8339 0.966 3178979 Maybridge4_003642 CSc1c(c(N)nn1C(=O)C2CCC2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F13 compound treatment 0.203 -0.00844 -0.21 0.212 7.74E-4 0.04 -0.125 -0.5774 1512720 Maybridge4_003643 CN1OC(COC(=O)c2cc(Cl)cc(Cl)c2)CC31C4CC5CC(C4)CC3C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F14 compound treatment 0.201 -0.0104 -0.26 0.204 -0.00723 -0.34 -0.4281 -0.9919 3065199 Maybridge4_003644 NC(=O)c1ccc(NC(=O)c2cccc3OCCCOc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F15 compound treatment 0.215 0.00356 0.09 0.216 0.00477 0.23 0.2233 0.9188 3065200 Maybridge4_003645 Cc1ccc2nc(oc2c1)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F16 compound treatment 0.208 -0.00344 -0.09 0.209 -0.00223 -0.11 -0.1359 -0.9955 3178980 Maybridge4_003646 Cc1cc(nn1C)C(=O)NCC2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F17 compound treatment 0.29 0.0786 1.99 0.282 0.0708 3.35 3.7703 0.969 3065201 Maybridge4_003647 Cc1ccc(NC(=S)N2CCCC(=N2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F18 compound treatment 0.223 0.0116 0.29 0.227 0.0158 0.75 0.734 0.9164 3178981 Maybridge4_003648 COc1ccc(CC(=O)Nc2ccc(cc2)c3cnco3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F19 compound treatment 0.204 -0.00744 -0.19 0.206 -0.00523 -0.25 -0.3076 -0.9909 1597585 Maybridge4_003649 COc1ccc(CNC(=S)NCCO)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F20 compound treatment 0.207 -0.00444 -0.11 0.209 -0.00223 -0.11 -0.1537 -0.9995 3065202 Maybridge4_003650 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3sc(C)nc3C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F21 compound treatment 0.204 -0.00744 -0.19 0.206 -0.00523 -0.25 -0.3076 -0.9909 2107603 Maybridge4_003651 O=C1/C(=C/c2ccccc2)/CCCc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F22 compound treatment 0.207 -0.00444 -0.11 0.205 -0.00623 -0.29 -0.2874 -0.9126 3179070 Maybridge4_003652 O=C1NCCCCC1NS(=O)(=O)c2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F23 mock treatment 0.199 -0.0124 -0.31 0.203 -0.00823 -0.39 -0.4973 -0.9945 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 F24 mock treatment 0.217 0.00556 0.14 0.214 0.00277 0.13 0.1922 0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G01 compound treatment 0.21 -0.00144 -0.04 0.21 -0.00123 -0.06 -0.0667 -0.9747 3065203 Maybridge4_003653 CC(C)(C)C(=O)Nc1nc(NC(=O)C(C)(C)C)nc(n1)c2ccccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G02 compound treatment 0.207 -0.00444 -0.11 0.211 -2.26E-4 -0.01 -0.0869 -0.7709 3179071 Maybridge4_003654 Fc1cccc(NC(=S)NCc2ccc3OCOc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G03 compound treatment 0.2 -0.0114 -0.29 0.21 -0.00123 -0.06 -0.2455 -0.8323 1323302 Maybridge4_003655 CCCc1nc(nc(OC(=O)N(C)C)c1Cc2c(F)cccc2Cl)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G04 compound treatment 0.206 -0.00544 -0.14 0.208 -0.00323 -0.15 -0.205 -0.9987 3065204 Maybridge4_003656 COC(=C(C#N)C#N)c1c(C)onc1c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G05 compound treatment 0.198 -0.0134 -0.34 0.2 -0.0112 -0.53 -0.6155 -0.9768 3065205 Maybridge4_003657 CC(C)(C)C(=O)Cn1nnc(n1)c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G06 compound treatment 0.202 -0.00944 -0.24 0.208 -0.00323 -0.15 -0.2766 -0.9766 3179072 Maybridge4_003658 COC(=O)c1cc(NC(=O)/C=C/C(=O)O)ccc1N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G07 compound treatment 0.169 -0.0424 -1.07 0.166 -0.0452 -2.14 -2.2705 -0.9491 3065206 Maybridge4_003659 Sc1nnc(Nc2ccccc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G08 compound treatment 0.195 -0.0164 -0.42 0.204 -0.00723 -0.34 -0.5354 -0.9953 3065300 Maybridge4_003660 CC1(C)NN(C(=O)N1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G09 compound treatment 0.218 0.00656 0.17 0.198 -0.0132 -0.63 -0.3248 -0.5021 1076488 Maybridge4_003661 CCOc1ccc(cc1)N2CSC(=S)N(C2)c3ccc(OCC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G10 compound treatment 0.236 0.0246 0.62 0.228 0.0168 0.79 0.9998 0.9927 3065240 Maybridge4_003662 CC(C)N(Cc1ccccc1)C(=S)Nc2ccc(cc2)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G11 compound treatment 0.193 -0.0184 -0.47 0.2 -0.0112 -0.53 -0.7049 -0.9979 3065241 Maybridge4_003663 OCCNC(=S)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G12 compound treatment 0.231 0.0196 0.49 0.227 0.0158 0.75 0.877 0.9801 3065242 Maybridge4_003664 CC(C)(C)C(=O)Nc1ccc(cc1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G13 compound treatment 0.235 0.0236 0.6 0.232 0.0208 0.98 1.1157 0.9713 3065243 Maybridge4_003665 Cc1ccc2[nH]c(=S)n(C3CC4CC3C=C4)c(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G14 compound treatment 0.19 -0.0214 -0.54 0.194 -0.0172 -0.81 -0.9591 -0.9804 3065244 Maybridge4_003666 CC1(C)CC(=O)C=C(C1)NC(=O)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G15 compound treatment 0.2 -0.0114 -0.29 0.201 -0.0102 -0.48 -0.5463 -0.9698 3482133 Maybridge4_003667 CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G16 compound treatment 0.196 -0.0154 -0.39 0.202 -0.00923 -0.44 -0.5844 -0.9985 3065245 Maybridge4_003668 Cc1ccc(cc1Cl)N2C(=O)N(C(=N)C2=S)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G17 compound treatment 0.215 0.00356 0.09 0.216 0.00477 0.23 0.2233 0.9188 3179073 Maybridge4_003669 Cc1c(C)c(C)c(CSc2cccc(NC(=O)/C=C/C(=O)O)c2)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G18 compound treatment 0.227 0.0156 0.39 0.226 0.0148 0.7 0.7721 0.9631 3065246 Maybridge4_003670 CC1=CCC2C(C1)C(=O)N(C2=O)c3ccc(cc3)C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G19 compound treatment 0.2 -0.0114 -0.29 0.198 -0.0132 -0.63 -0.6466 -0.9386 3179074 Maybridge4_003671 CN(CC(=O)O)C(=S)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G20 compound treatment 0.231 0.0196 0.49 0.214 0.00277 0.13 0.4425 0.8647 3179075 Maybridge4_003672 CSc1ccc(/C=N/n2c(=O)oc3ccccc3c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G21 compound treatment 0.195 -0.0164 -0.42 0.196 -0.0152 -0.72 -0.8028 -0.9659 3065247 Maybridge4_003673 CN(C)NC(=S)Nc1ccc(C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G22 compound treatment 0.199 -0.0124 -0.31 0.201 -0.0102 -0.48 -0.5642 -0.9783 1356260 Maybridge4_003674 N#Cc1ccc(cc1)C(N2CCSCC2)N3CCSCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G23 mock treatment 0.201 -0.0104 -0.26 0.201 -0.0102 -0.48 -0.5284 -0.9595 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 G24 mock treatment 0.203 -0.00844 -0.21 0.208 -0.00323 -0.15 -0.2587 -0.9865 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H01 compound treatment 0.241 0.0296 0.75 0.249 0.0378 1.79 1.7912 0.9253 3065248 Maybridge4_003675 Clc1cccc(Cl)c1CSCc2cc3ccccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H02 compound treatment 0.204 -0.00744 -0.19 0.201 -0.0102 -0.48 -0.4748 -0.9154 1495324 Maybridge4_003676 CSCC(O)Cn1nc(O)ccc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H03 compound treatment 0.194 -0.0174 -0.44 0.191 -0.0202 -0.96 -0.9878 -0.9382 3065250 Maybridge4_003677 CN(C)/C=C/1\C(=O)N(C)N=C1c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H04 compound treatment 0.199 -0.0124 -0.31 0.203 -0.00823 -0.39 -0.4973 -0.9945 3179076 Maybridge4_003678 NC(=N)c1ccc(cc1)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H05 compound treatment 0.172 -0.0394 -1.0 0.185 -0.0262 -1.24 -1.5817 -0.9942 3065251 Maybridge4_003679 NC1=C(C#N)C(C#N)(C#N)C2CCCC(=C21)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H06 compound treatment 0.199 -0.0124 -0.31 0.194 -0.0172 -0.81 -0.7982 -0.9144 3179077 Maybridge4_003680 CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H07 compound treatment 0.224 0.0126 0.32 0.224 0.0128 0.6 0.6516 0.955 3179078 Maybridge4_003681 FC(F)(F)c1ccc(cc1)C(=O)NCc2csc3ccc(Cl)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H08 compound treatment 0.205 -0.00644 -0.16 0.208 -0.00323 -0.15 -0.2229 -0.9995 3065253 Maybridge4_003682 Cc1onc(c1CNC(=O)Nc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H09 compound treatment 0.197 -0.0144 -0.37 0.202 -0.00923 -0.44 -0.5665 -0.9961 3179079 Maybridge4_003683 Fc1cccc(Cl)c1/C=N/Cc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H10 compound treatment 0.201 -0.0104 -0.26 0.206 -0.00523 -0.25 -0.3613 -0.9995 3065255 Maybridge4_003684 OC(=O)CC1(CC(=O)NCc2ccccn2)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H11 compound treatment 0.212 5.62E-4 0.01 0.21 -0.00123 -0.06 -0.0309 -0.5182 1354093 Maybridge4_003685 CC(=O)Nc1ccccc1OCCN(Cc2ccccc2)C(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H12 compound treatment 0.218 0.00656 0.17 0.217 0.00577 0.27 0.3103 0.9715 3179080 Maybridge4_003686 CC1(C)Cc2cccc(C(=O)N3CCC(CC3)c4c[nH]c5ccccc45)c2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H13 compound treatment 0.218 0.00656 0.17 0.224 0.0128 0.6 0.5443 0.8692 1211536 Maybridge4_003687 COc1ccc(cc1)C(=O)CC(C(=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H14 compound treatment 0.217 0.00556 0.14 0.221 0.00977 0.46 0.4262 0.8824 3179081 Maybridge4_003688 FC(F)(SCc1c(Cl)cccc1Cl)C(=O)c2cnc3ccccn23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H15 compound treatment 0.216 0.00456 0.12 0.214 0.00277 0.13 0.1743 0.998 3065256 Maybridge4_003689 O=C1/C(=C/C2CCCCC2)/CCCc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H16 compound treatment 0.206 -0.00544 -0.14 0.201 -0.0102 -0.48 -0.439 -0.8736 3179082 Maybridge4_003690 Cc1cc(nn1C)C(=O)NCc2cc(F)cc3COCOc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H17 compound treatment 0.196 -0.0154 -0.39 0.21 -0.00123 -0.06 -0.317 -0.8033 3179083 Maybridge4_003691 CC1OCN(Cn2c1nc3ccc(Cl)cc23)c4ccc(OC(F)(F)F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H18 compound treatment 0.206 -0.00544 -0.14 0.199 -0.0122 -0.58 -0.5059 -0.8515 3065257 Maybridge4_003692 COc1ccc(CC(=O)N2CCN(CC2)c3ncccn3)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H19 compound treatment 0.196 -0.0154 -0.39 0.201 -0.0102 -0.48 -0.6178 -0.9944 3065258 Maybridge4_003693 COc1ccc(CNC(=S)NN)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H20 compound treatment 0.206 -0.00544 -0.14 0.208 -0.00323 -0.15 -0.205 -0.9987 3179084 Maybridge4_003694 CN1CCN(CC1)c2ccc(CNS(=O)(=O)c3cccc4nonc34)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H21 compound treatment 0.196 -0.0154 -0.39 0.194 -0.0172 -0.81 -0.8518 -0.9433 1247395 Maybridge4_003695 CN1N=C2C(CCCc3ccccc23)C1c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H22 compound treatment 0.197 -0.0144 -0.37 0.203 -0.00823 -0.39 -0.5331 -0.9995 3065259 Maybridge4_003696 Cc1cc(c(C)s1)S(=O)(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H23 mock treatment 0.21 -0.00144 -0.04 0.21 -0.00123 -0.06 -0.0667 -0.9747 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 H24 mock treatment 0.198 -0.0134 -0.34 0.21 -0.00123 -0.06 -0.2812 -0.8159 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I01 compound treatment 0.219 0.00756 0.19 0.212 7.74E-4 0.04 0.1611 0.8274 1362748 Maybridge4_003697 CCc1cccc(C)c1NC(=S)NCCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I02 compound treatment 0.217 0.00556 0.14 0.218 0.00677 0.32 0.3259 0.9317 3065301 Maybridge4_003698 Clc1ccc(NC(=S)NC2CCCC2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I03 compound treatment 0.21 -0.00144 -0.04 0.209 -0.00223 -0.11 -0.1001 -0.8992 1186254 Maybridge4_003699 CCN(CC)C(=O)Oc1nc(nc(COC)c1CC2CC2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I04 compound treatment 0.207 -0.00444 -0.11 0.202 -0.00923 -0.44 -0.3877 -0.861 3065303 Maybridge4_003700 C1CN=C(Nc2ccccc2c3ccccc3)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I05 compound treatment 0.205 -0.00644 -0.16 0.205 -0.00623 -0.29 -0.3232 -0.961 1358941 Maybridge4_003701 Clc1ccc(cc1)c2csc(NC(=S)NC(=O)C3CC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I06 compound treatment 0.211 -4.38E-4 -0.01 0.198 -0.0132 -0.63 -0.4499 -0.7195 3065304 Maybridge4_003702 CCOC(=O)c1ccc(Cl)c(NC(=S)N(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I07 compound treatment 0.255 0.0436 1.1 0.247 0.0358 1.69 1.9746 0.9784 1536146 Maybridge4_003703 S=C(NCc1ccccc1)NC(Cc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I08 compound treatment 0.214 0.00256 0.06 0.219 0.00777 0.37 0.3057 0.8191 3065305 Maybridge4_003704 FC(F)(F)c1cc(NC(=S)NC2CCCCC2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I09 compound treatment 0.26 0.0486 1.23 0.255 0.0438 2.07 2.3314 0.9689 3179085 Maybridge4_003705 S=C1SCN(Cc2ccccc2)CN1Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I10 compound treatment 0.221 0.00956 0.24 0.241 0.0298 1.41 1.1662 0.8166 3179086 Maybridge4_003706 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NC(=S)Nc2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I11 compound treatment 0.226 0.0146 0.37 0.234 0.0228 1.08 1.0216 0.8979 3065306 Maybridge4_003707 COc1ccc(CCNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I12 compound treatment 0.224 0.0126 0.32 0.213 0.00177 0.08 0.2839 0.8642 3179087 Maybridge4_003708 COc1ccc(/C=N/c2ccc(cc2)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I13 compound treatment 0.215 0.00356 0.09 0.204 -0.00723 -0.34 -0.1778 -0.5034 3065307 Maybridge4_003709 Clc1cccc(Cl)c1/N=C\2/NCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I14 compound treatment 0.205 -0.00644 -0.16 0.202 -0.00923 -0.44 -0.4235 -0.9097 1044972 Maybridge4_003710 NNC(=O)Cc1cccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I15 compound treatment 0.185 -0.0264 -0.67 0.174 -0.0372 -1.76 -1.717 -0.9121 3065308 Maybridge4_003711 Cc1ccc2[nH]c(nc2c1)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I16 compound treatment 0.218 0.00656 0.17 0.211 -2.26E-4 -0.01 0.1098 0.6602 3179088 Maybridge4_003712 OC(=O)CC(CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I17 compound treatment 0.247 0.0356 0.9 0.249 0.0378 1.79 1.8985 0.9496 3179089 Maybridge4_003713 CC(C)c1ccc2c(CCC3C(C)(CNC(=O)/C=C/C(=O)O)CCCC32C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I18 compound treatment 0.218 0.00656 0.17 0.22 0.00877 0.41 0.4106 0.9191 1216891 Maybridge4_003714 Ic1ccc(NC(=O)Cc2cccc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I19 compound treatment 0.222 0.0106 0.27 0.217 0.00577 0.27 0.3818 0.9999 3065310 Maybridge4_003715 Fc1ccc(NC2=NCCN2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I20 compound treatment 0.205 -0.00644 -0.16 0.205 -0.00623 -0.29 -0.3232 -0.961 3179090 Maybridge4_003716 CC1CC(=O)N(C1=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I21 compound treatment 0.193 -0.0184 -0.47 0.195 -0.0162 -0.77 -0.872 -0.9715 3065312 Maybridge4_003717 COc1ccc(/N=C/c2ccc(cc2)N(C)CCC#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I22 compound treatment 0.208 -0.00344 -0.09 0.203 -0.00823 -0.39 -0.3364 -0.8443 1341869 Maybridge4_003718 C1CN(CCO1)C(N2CCOCC2)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I23 mock treatment 0.196 -0.0154 -0.39 0.201 -0.0102 -0.48 -0.6178 -0.9944 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 I24 mock treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J01 compound treatment 0.218 0.00656 0.17 0.215 0.00377 0.18 0.2435 0.9993 1699626 Maybridge4_003719 CC(C)(C)c1ccc(NC(=O)N2CCOCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J02 compound treatment 0.264 0.0526 1.33 0.258 0.0468 2.21 2.5032 0.9703 1369792 Maybridge4_003720 Fc1ccc(cc1)C2=NN(CCC2)C(=S)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J03 compound treatment 0.182 -0.0294 -0.74 0.209 -0.00223 -0.11 -0.6007 -0.7991 3065313 Maybridge4_003721 Cc1onc(c1c2nc3ccc(I)cc3c(=O)o2)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J04 compound treatment 0.131 -0.0804 -2.03 0.127 -0.0842 -3.98 -4.2535 -0.9514 1076697 Maybridge4_003722 CC1=NN(C(=O)C1)c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J05 compound treatment 0.204 -0.00744 -0.19 0.199 -0.0122 -0.58 -0.5416 -0.8912 3179091 Maybridge4_003723 Cn1c(=O)sn(c2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J06 compound treatment 0.199 -0.0124 -0.31 0.225 0.0138 0.65 0.2381 0.3292 3179172 Maybridge4_003724 Clc1ccc(NC(=O)c2ccc3ncsc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J07 compound treatment 0.267 0.0556 1.4 0.27 0.0588 2.78 2.958 0.9501 3065315 Maybridge4_003725 Cc1ccc(cc1)C(=O)CC(C(=O)c2ccc(cc2)C(F)(F)F)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J08 compound treatment 0.205 -0.00644 -0.16 0.209 -0.00223 -0.11 -0.1895 -0.9777 3179173 Maybridge4_003726 Cc1onc(c1CNC(=O)NC2CCN(CC2)C(=O)OCc3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J09 compound treatment 0.195 -0.0164 -0.42 0.199 -0.0122 -0.58 -0.7025 -0.9869 1543567 Maybridge4_003727 CN1N=C2C(CCc3ccccc23)C1c4ccc(C#N)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J10 compound treatment 0.206 -0.00544 -0.14 0.203 -0.00823 -0.39 -0.3722 -0.9024 3065317 Maybridge4_003728 Cc1noc(c1NC(=O)Nc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J11 compound treatment 0.207 -0.00444 -0.11 0.208 -0.00323 -0.15 -0.1872 -0.9886 3179174 Maybridge4_003729 CCOC(=O)C1C(CC(=CC1=O)c2ccc3ccccc3c2)c4ccc(cc4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J12 compound treatment 0.226 0.0146 0.37 0.232 0.0208 0.98 0.9548 0.9103 3065318 Maybridge4_003730 CC1(C)Cc2cccc(C(=O)Nc3ccc(cc3)C(F)(F)F)c2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J13 compound treatment 0.208 -0.00344 -0.09 0.2 -0.0112 -0.53 -0.4367 -0.8121 1351189 Maybridge4_003731 CC1=C(C(=O)OC(C)(C)C)C2(C(=O)Nc3ccccc32)C(=C(N)O1)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J14 compound treatment 0.209 -0.00244 -0.06 0.206 -0.00523 -0.25 -0.2183 -0.8572 3065319 Maybridge4_003732 CC1(C)CCc2cc(ccc2O1)S(=O)(=O)N(Cc3ccccn3)Cc4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J15 compound treatment 0.194 -0.0174 -0.44 0.193 -0.0182 -0.86 -0.921 -0.9516 3179175 Maybridge4_003733 COc1ccc(C/N=C/c2ccc(cc2)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J16 compound treatment 0.2 -0.0114 -0.29 0.197 -0.0142 -0.67 -0.68 -0.9289 3065320 Maybridge4_003734 Cc1cc(nn1C)C(=O)NCc2cccn2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J17 compound treatment 0.246 0.0346 0.87 0.25 0.0388 1.83 1.914 0.9426 3179176 Maybridge4_003735 FC(F)(F)c1ccc(/C=C(\C#N)/c2csc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J18 compound treatment 0.204 -0.00744 -0.19 0.197 -0.0142 -0.67 -0.6085 -0.8714 3065361 Maybridge4_003736 COc1ccc(CC(=O)NCc2cc(C)oc2C(F)(F)F)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J19 compound treatment 0.197 -0.0144 -0.37 0.199 -0.0122 -0.58 -0.6668 -0.9754 3065362 Maybridge4_003737 CCOc1cccc(/C=N/c2nnc(SC)s2)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J20 compound treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 3065363 Maybridge4_003738 COC(=O)c1cc(oc1C)S(=O)(=O)N2CCSC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J21 compound treatment 0.197 -0.0144 -0.37 0.202 -0.00923 -0.44 -0.5665 -0.9961 3065364 Maybridge4_003739 Cn1c2NCN(CC3CC3)Cc2c(=O)n(C)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J22 compound treatment 0.196 -0.0154 -0.39 0.199 -0.0122 -0.58 -0.6847 -0.9817 3065366 Maybridge4_003740 O=C(NC1CCCCNC1=O)c2csc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J23 mock treatment 0.195 -0.0164 -0.42 0.205 -0.00623 -0.29 -0.502 -0.9857 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 J24 mock treatment 0.2 -0.0114 -0.29 0.2 -0.0112 -0.53 -0.5797 -0.9592 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K01 compound treatment 0.216 0.00456 0.12 0.227 0.0158 0.75 0.6089 0.8069 1480507 Maybridge4_003741 Clc1ccc(Oc2ccccc2NS(=O)(=O)c3ccc(NC(=O)C4CC4)cc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K02 compound treatment 0.227 0.0156 0.39 0.226 0.0148 0.7 0.7721 0.9631 3065367 Maybridge4_003742 CN(C)c1ccc(/C=N/N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K03 compound treatment 0.202 -0.00944 -0.24 0.2 -0.0112 -0.53 -0.544 -0.9349 1560480 Maybridge4_003743 Cc1c(Cc2ccc(F)cc2)c(=O)oc3cc(O)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K04 compound treatment 0.214 0.00256 0.06 0.207 -0.00423 -0.2 -0.0954 -0.4545 3179177 Maybridge4_003744 CC(C)(C)NC(=O)Nc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K05 compound treatment 0.236 0.0246 0.62 0.248 0.0368 1.74 1.6684 0.9038 1436913 Maybridge4_003745 COc1ccccc1NC(=S)NC(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K06 compound treatment 0.217 0.00556 0.14 0.214 0.00277 0.13 0.1922 0.9994 1517059 Maybridge4_003746 CCOc1ccc(cc1)N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K07 compound treatment 0.214 0.00256 0.06 0.21 -0.00123 -0.06 0.0048 0.0556 3179178 Maybridge4_003747 C1CCCCCC(CCCCC1)/N=C/c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K08 compound treatment 0.227 0.0156 0.39 0.229 0.0178 0.84 0.8724 0.9402 1293740 Maybridge4_003748 Cc1cc(C)cc(NC(=S)NC2CCCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K09 compound treatment 0.201 -0.0104 -0.26 0.201 -0.0102 -0.48 -0.5284 -0.9595 1032487 Maybridge4_003749 CCN1CSC(=S)N(CC)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K10 compound treatment 0.208 -0.00344 -0.09 0.207 -0.00423 -0.2 -0.2027 -0.9305 1046043 Maybridge4_003750 NC(=N)SCCN1C(=O)c2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K11 compound treatment 0.216 0.00456 0.12 0.211 -2.26E-4 -0.01 0.074 0.6389 1157754 Maybridge4_003751 COc1ccc(CCNC(=S)N(C)C)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K12 compound treatment 0.215 0.00356 0.09 0.215 0.00377 0.18 0.1899 0.9499 3179179 Maybridge4_003752 Cc1nc2ccccc2c(=O)n1/N=C/c3ccc(Cl)c(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K13 compound treatment 0.221 0.00956 0.24 0.212 7.74E-4 0.04 0.1968 0.805 1244335 Maybridge4_003753 S=C(NCc1cccnc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K14 compound treatment 0.209 -0.00244 -0.06 0.209 -0.00223 -0.11 -0.118 -0.9675 3179180 Maybridge4_003754 O=C(NCCCN1CCOCC1)NCc2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K15 compound treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 3065370 Maybridge4_003755 COc1cc(NC(=S)N)c(OC)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K16 compound treatment 0.217 0.00556 0.14 0.211 -2.26E-4 -0.01 0.0919 0.6516 3179181 Maybridge4_003756 FC(F)(F)c1cccc(NC(=O)N2CCOC32CCCCC3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K17 compound treatment 0.227 0.0156 0.39 0.229 0.0178 0.84 0.8724 0.9402 3065371 Maybridge4_003757 Cc1c(C)c(C)c(CNC(=S)NN)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K18 compound treatment 0.196 -0.0154 -0.39 0.197 -0.0142 -0.67 -0.7515 -0.9665 3179182 Maybridge4_003758 O=c1oc(nc2ccccc12)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K19 compound treatment 0.199 -0.0124 -0.31 0.204 -0.00723 -0.34 -0.4639 -0.9991 3179183 Maybridge4_003759 CC/C(=N\Cc1ccc(C#N)cc1)/c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K20 compound treatment 0.204 -0.00744 -0.19 0.208 -0.00323 -0.15 -0.2408 -0.9946 1593893 Maybridge4_003760 NC(=O)C1C(C2CC1C=C2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K21 compound treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 3179184 Maybridge4_003761 Fc1cccc(NC2=NCCS2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K22 compound treatment 0.232 0.0206 0.52 0.26 0.0488 2.31 1.998 0.8453 3065373 Maybridge4_003762 Clc1ccc(cc1)C(=O)OCCc2csc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K23 mock treatment 0.195 -0.0164 -0.42 0.2 -0.0112 -0.53 -0.6691 -0.9927 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 K24 mock treatment 0.215 0.00356 0.09 0.213 0.00177 0.08 0.123 0.9994 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L01 compound treatment 0.224 0.0126 0.32 0.217 0.00577 0.27 0.4176 0.9972 3179185 Maybridge4_003763 CN(C)/C=C/1\SC(=O)N(C1=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L02 compound treatment 0.275 0.0636 1.61 0.277 0.0658 3.11 3.335 0.9528 1281043 Maybridge4_003764 CC(C)c1ccc(NC(=S)N2CCCC(=N2)c3ccc(F)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L03 compound treatment 0.239 0.0276 0.7 0.244 0.0328 1.55 1.5883 0.9349 3065374 Maybridge4_003765 O=C/1N(C(=N\C1=C\c2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L04 compound treatment 0.212 5.62E-4 0.01 0.21 -0.00123 -0.06 -0.0309 -0.5182 3065375 Maybridge4_003766 OC(=O)c1cccnc1S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L05 compound treatment 0.21 -0.00144 -0.04 0.208 -0.00323 -0.15 -0.1335 -0.8518 3179186 Maybridge4_003767 FC(F)(F)c1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L06 compound treatment 0.206 -0.00544 -0.14 0.196 -0.0152 -0.72 -0.6062 -0.8272 1719441 Maybridge4_003768 Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L07 compound treatment 0.222 0.0106 0.27 0.229 0.0178 0.84 0.783 0.8881 3179187 Maybridge4_003769 FC(F)(F)Oc1ccc(NC(=O)OCCc2csc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L08 compound treatment 0.264 0.0526 1.33 0.268 0.0568 2.68 2.8375 0.9474 3179188 Maybridge4_003770 C1COc2cc(ccc2O1)c3nc(cs3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L09 compound treatment 0.213 0.00156 0.04 0.211 -2.26E-4 -0.01 0.0204 0.4982 3065376 Maybridge4_003771 Clc1ccc(cc1)c2nnc(c3ccccc3)c(=O)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L10 compound treatment 0.252 0.0406 1.03 0.254 0.0428 2.02 2.155 0.9505 3179189 Maybridge4_003772 Cc1noc(c1NC(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L11 compound treatment 0.295 0.0836 2.11 0.279 0.0678 3.2 3.7594 0.9796 3065377 Maybridge4_003773 CN1N=C(CC1c2ccc(F)cc2)c3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L12 compound treatment 0.212 5.62E-4 0.01 0.219 0.00777 0.37 0.2699 0.7339 3179190 Maybridge4_003774 CC1(C)Cc2cccc(C(=O)Nc3cccc4CCCCc34)c2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L13 compound treatment 0.217 0.00556 0.14 0.22 0.00877 0.41 0.3927 0.8967 3065378 Maybridge4_003775 Cc1ccc2n(CNc3ccc(OC(F)(F)F)cc3)nnc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L14 compound treatment 0.204 -0.00744 -0.19 0.207 -0.00423 -0.2 -0.2742 -0.9995 3179191 Maybridge4_003776 O=S(=O)(N(Cc1ccccn1)Cc2ccccn2)c3ccc(s3)c4ccon4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L15 compound treatment 0.231 0.0196 0.49 0.217 0.00577 0.27 0.5427 0.9608 3065424 Maybridge4_003777 CCOC(=O)C1(CCC#N)C(CC(=CC1=O)c2ccc(OC)cc2)c3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L16 compound treatment 0.204 -0.00744 -0.19 0.207 -0.00423 -0.2 -0.2742 -0.9995 3065425 Maybridge4_003778 Clc1ccc(cc1)C(=O)NCc2ccc(s2)S(=O)(=O)NCCN3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L17 compound treatment 0.23 0.0186 0.47 0.239 0.0278 1.31 1.2603 0.9039 3065426 Maybridge4_003779 CN(C)/C=C/C(=S)c1cccs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L18 compound treatment 0.195 -0.0164 -0.42 0.194 -0.0172 -0.81 -0.8697 -0.9513 3065427 Maybridge4_003780 CN1CCN(CC1)c2ccc(CNC(=O)c3cccnc3Oc4ccc(Cl)cc4)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L19 compound treatment 0.198 -0.0134 -0.34 0.201 -0.0102 -0.48 -0.5821 -0.9851 3065428 Maybridge4_003781 CSc1nnc(/N=C/c2c(O)ccc3ccccc23)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L20 compound treatment 0.205 -0.00644 -0.16 0.209 -0.00223 -0.11 -0.1895 -0.9777 3065429 Maybridge4_003782 OC(CSc1nc(c2ccccc2)n(n1)c3ccccc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L21 compound treatment 0.199 -0.0124 -0.31 0.203 -0.00823 -0.39 -0.4973 -0.9945 3065430 Maybridge4_003783 Cc1ccc(Cl)cc1NC(=S)N(N)CCO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L22 compound treatment 0.197 -0.0144 -0.37 0.2 -0.0112 -0.53 -0.6334 -0.9833 3179192 Maybridge4_003784 FC(F)(F)c1c(cnn1c2ccccc2)C(=O)NC3CCCCNC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L23 mock treatment 0.208 -0.00344 -0.09 0.209 -0.00223 -0.11 -0.1359 -0.9955 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 L24 mock treatment 0.214 0.00256 0.06 0.217 0.00577 0.27 0.2388 0.8513 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M01 compound treatment 0.235 0.0236 0.6 0.224 0.0128 0.6 0.8482 1.0 3065431 Maybridge4_003785 Clc1cccc(c1)n2c(SCC3CC3)nnc2C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M02 compound treatment 0.207 -0.00444 -0.11 0.197 -0.0142 -0.67 -0.5549 -0.8138 3179193 Maybridge4_003786 CN(C)C(=S)NC(Cc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M03 compound treatment 0.212 5.62E-4 0.01 0.214 0.00277 0.13 0.1028 0.7792 3179194 Maybridge4_003787 CCCc1nc(SCC(=O)c2ccccc2Cl)nc(O)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M04 compound treatment 0.211 -4.38E-4 -0.01 0.207 -0.00423 -0.2 -0.1491 -0.7451 3065433 Maybridge4_003788 CCc1ccc(NC(=O)NC(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M05 compound treatment 0.209 -0.00244 -0.06 0.207 -0.00423 -0.2 -0.1848 -0.8841 1572084 Maybridge4_003789 Cc1ccc(NC(=S)Nc2ccccc2C)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M06 compound treatment 0.227 0.0156 0.39 0.219 0.00777 0.37 0.5381 0.9994 1569198 Maybridge4_003790 O=C1N(Cc2ccncc2)C(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M07 compound treatment 0.218 0.00656 0.17 0.217 0.00577 0.27 0.3103 0.9715 3179195 Maybridge4_003791 C(/N=C/c1ccco1)C2CCC(C/N=C/c3ccco3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M08 compound treatment 0.218 0.00656 0.17 0.223 0.0118 0.56 0.5109 0.8796 1300916 Maybridge4_003792 CCOc1ccc(NC(=S)NC(C)(C)CC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M09 compound treatment 0.203 -0.00844 -0.21 0.196 -0.0152 -0.72 -0.6598 -0.8789 1039987 Maybridge4_003793 CC(C)N1CSC(=S)N(C1)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M10 compound treatment 0.194 -0.0174 -0.44 0.182 -0.0292 -1.38 -1.2887 -0.8886 1339416 Maybridge4_003794 Cc1cc(ccc1Br)n2c(=O)c3ccccc3[nH]c2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M11 compound treatment 0.226 0.0146 0.37 0.221 0.00977 0.46 0.5871 0.9937 3179196 Maybridge4_003795 COc1ccc(CCN2C(=O)/C(=C/c3ccccc3Cl)/SC2=S)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M12 compound treatment 0.21 -0.00144 -0.04 0.214 0.00277 0.13 0.067 0.4926 3065435 Maybridge4_003796 CC(C)(C)c1ccc(cc1)C2=NC(C)(C)CO2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M13 compound treatment 0.303 0.0916 2.31 0.282 0.0708 3.35 4.0027 0.9838 3179281 Maybridge4_003797 S=C(NCCc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M14 compound treatment 0.215 0.00356 0.09 0.21 -0.00123 -0.06 0.0227 0.2121 3179282 Maybridge4_003798 Cc1onc(c1C(=O)OC2=CC(=O)CC(C)(C)C2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M15 compound treatment 0.198 -0.0134 -0.34 0.195 -0.0162 -0.77 -0.7826 -0.9329 3065437 Maybridge4_003799 CC(C)c1ccc(NC(=S)NCc2ccc(C#N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M16 compound treatment 0.228 0.0166 0.42 0.224 0.0128 0.6 0.7231 0.984 3179283 Maybridge4_003800 COc1ccc(cc1)C(=O)N/C(=N/c2c(C)cccc2C)/SC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M17 compound treatment 0.205 -0.00644 -0.16 0.209 -0.00223 -0.11 -0.1895 -0.9777 3065438 Maybridge4_003801 CSc1cccc(NC(=O)N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M18 compound treatment 0.231 0.0196 0.49 0.185 -0.0262 -1.24 -0.5269 -0.3948 3065439 Maybridge4_003802 N/C(=C(\N=C\c1ccc(C#N)cc1)/C#N)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M19 compound treatment 0.201 -0.0104 -0.26 0.202 -0.00923 -0.44 -0.495 -0.971 3179284 Maybridge4_003803 O=C1CSC(=S)N1/N=C/c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M20 compound treatment 0.202 -0.00944 -0.24 0.206 -0.00523 -0.25 -0.3434 -0.9998 3179285 Maybridge4_003804 CCC(C)(CC(=O)O)CC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M21 compound treatment 0.203 -0.00844 -0.21 0.201 -0.0102 -0.48 -0.4927 -0.9324 3065440 Maybridge4_003805 Cc1ccc(cc1)C2=NN3C(C2)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M22 compound treatment 0.215 0.00356 0.09 0.217 0.00577 0.27 0.2567 0.8931 1441619 Maybridge4_003806 COc1ccc(CCN2C(SC(C)C2=O)c3cccnc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M23 mock treatment 0.204 -0.00744 -0.19 0.2 -0.0112 -0.53 -0.5082 -0.9027 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 M24 mock treatment 0.207 -0.00444 -0.11 0.208 -0.00323 -0.15 -0.1872 -0.9886 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N01 compound treatment 0.216 0.00456 0.12 0.218 0.00677 0.32 0.308 0.9049 3065441 Maybridge4_003807 S=C(N1CCSCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N02 compound treatment 0.229 0.0176 0.44 0.232 0.0208 0.98 1.0084 0.9356 1195820 Maybridge4_003808 CC(C)c1ccc(cc1)C2C3CCc4ccccc4C3=NN2CCO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N03 compound treatment 0.208 -0.00344 -0.09 0.204 -0.00723 -0.34 -0.303 -0.8596 3065442 Maybridge4_003809 FC(F)(F)c1cc(NC(C#N)c2ccccc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N04 compound treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 1398220 Maybridge4_003810 OC(=O)C(C(=O)OCc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N05 compound treatment 0.208 -0.00344 -0.09 0.208 -0.00323 -0.15 -0.1693 -0.9645 3065443 Maybridge4_003811 CC1CC(=O)N(C1=O)c2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N06 compound treatment 0.22 0.00856 0.22 0.214 0.00277 0.13 0.2458 0.9712 1541655 Maybridge4_003812 COc1ccc(NC(=O)c2ccc3ncsc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N07 compound treatment 0.213 0.00156 0.04 0.214 0.00277 0.13 0.1207 0.881 3065444 Maybridge4_003813 Oc1ccccc1/C=N/c2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N08 compound treatment 0.203 -0.00844 -0.21 0.198 -0.0132 -0.63 -0.5929 -0.8976 3179286 Maybridge4_003814 CCOC(=O)c1ccc(cc1)n2c(=S)[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N09 compound treatment 0.216 0.00456 0.12 0.214 0.00277 0.13 0.1743 0.998 3065445 Maybridge4_003815 CC(C)c1ccc2[n+](C)cccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N10 compound treatment 0.208 -0.00344 -0.09 0.215 0.00377 0.18 0.0647 0.326 3064681 Maybridge4_003816 Cc1noc(c1NC(=O)N2CCOCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N11 compound treatment 0.293 0.0816 2.06 0.291 0.0798 3.77 4.1248 0.9597 1587431 Maybridge4_003817 COc1ccc(cc1)C2CC(=NN2C)c3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N12 compound treatment 0.219 0.00756 0.19 0.215 0.00377 0.18 0.2614 0.9994 3064636 Maybridge4_003818 Fc1cc(C(=O)NCc2nc3ccccc3s2)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N13 compound treatment 0.213 0.00156 0.04 0.216 0.00477 0.23 0.1875 0.8184 3064637 Maybridge4_003819 OC(=O)/C=C/C(=O)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N14 compound treatment 0.208 -0.00344 -0.09 0.205 -0.00623 -0.29 -0.2696 -0.8784 3064638 Maybridge4_003820 O=C(N(Cc1ccccn1)Cc2ccccn2)c3ccc4nsnc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N15 compound treatment 0.212 5.62E-4 0.01 0.217 0.00577 0.27 0.2031 0.7429 1376553 Maybridge4_003821 CN1N=C2C(CCCc3ccccc23)C1c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N16 compound treatment 0.248 0.0366 0.92 0.256 0.0448 2.12 2.1503 0.931 3064639 Maybridge4_003822 Cc1cc(CNC(=O)c2cnc3ccccc3n2)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N17 compound treatment 0.208 -0.00344 -0.09 0.211 -2.26E-4 -0.01 -0.069 -0.788 3064640 Maybridge4_003823 COc1ccccc1CNC(=S)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N18 compound treatment 0.206 -0.00544 -0.14 0.209 -0.00223 -0.11 -0.1716 -0.9913 3179287 Maybridge4_003824 CN1CCN(CC1)c2ccc(CNC(=O)c3cnn(c3C)c4ccc(Cl)cc4)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N19 compound treatment 0.204 -0.00744 -0.19 0.204 -0.00723 -0.34 -0.3745 -0.9605 1418353 Maybridge4_003825 CC1=NN(C(=O)C1=C2SCCCS2)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N20 compound treatment 0.237 0.0256 0.65 0.249 0.0378 1.79 1.7197 0.9055 3064641 Maybridge4_003826 OC(CSc1nccc(n1)c2ccc3OCCOc3c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N21 compound treatment 0.21 -0.00144 -0.04 0.217 0.00577 0.27 0.1673 0.6076 3179288 Maybridge4_003827 COc1ccc(/N=C\2/SCC(=NN2CCO)c3ccc(C)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N22 compound treatment 0.211 -4.38E-4 -0.01 0.203 -0.00823 -0.39 -0.2828 -0.7269 3179289 Maybridge4_003828 CC(C)(Oc1ccc(Cl)cc1)C(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N23 mock treatment 0.204 -0.00744 -0.19 0.203 -0.00823 -0.39 -0.4079 -0.9444 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 N24 mock treatment 0.239 0.0276 0.7 0.219 0.00777 0.37 0.7526 0.9553 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O01 compound treatment 0.309 0.0976 2.47 0.262 0.0508 2.4 3.4414 0.9999 3064642 Maybridge4_003829 Fc1ccc(NC2=NCCCC(=O)S2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O02 compound treatment 0.193 -0.0184 -0.47 0.195 -0.0162 -0.77 -0.872 -0.9715 3179290 Maybridge4_003830 Cc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O03 compound treatment 0.221 0.00956 0.24 0.217 0.00577 0.27 0.364 0.9982 1155572 Maybridge4_003831 CC(C)(C)C(=O)COC(=O)Cn1nnc(n1)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O04 compound treatment 0.228 0.0166 0.42 0.219 0.00777 0.37 0.556 0.9979 3179291 Maybridge4_003832 CC(C)(C)NC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O05 compound treatment 0.224 0.0126 0.32 0.228 0.0168 0.79 0.7853 0.9193 1006391 Maybridge4_003833 Cc1ccc(NC(=S)Nc2ccc(C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O06 compound treatment 0.22 0.00856 0.22 0.224 0.0128 0.6 0.5801 0.9042 3179292 Maybridge4_003834 COc1cccc(/C=N\c2ccccc2N3C(=O)c4ccccc4C3=O)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O07 compound treatment 0.263 0.0516 1.3 0.246 0.0348 1.64 2.0842 0.9934 1631575 Maybridge4_003835 CCOc1ccc(NC(=S)NC(Cc2ccccc2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O08 compound treatment 0.23 0.0186 0.47 0.207 -0.00423 -0.2 0.1906 0.3737 3179293 Maybridge4_003836 CCOC(=O)c1ccc(NC(=S)NC(C)c2ccc3OCCOc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O09 compound treatment 0.216 0.00456 0.12 0.217 0.00577 0.27 0.2746 0.9266 1028763 Maybridge4_003837 OC(=O)CSC(=S)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O10 compound treatment 0.218 0.00656 0.17 0.216 0.00477 0.23 0.2769 0.9886 3179294 Maybridge4_003838 N/C(=N\O)/c1c(cc([nH]c1=O)c2ccc(F)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O11 compound treatment 0.271 0.0596 1.51 0.267 0.0558 2.64 2.9292 0.9647 1080231 Maybridge4_003839 COc1ccc(cc1)C(CC(=O)c2ccccc2)Sc3ccccc3N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O12 compound treatment 0.254 0.0426 1.08 0.263 0.0518 2.45 2.4916 0.9319 1192868 Maybridge4_003840 CC(C)c1ccc(cc1)N2C(=O)SC(C2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O13 compound treatment 0.221 0.00956 0.24 0.211 -2.26E-4 -0.01 0.1634 0.6752 3179295 Maybridge4_003841 CN(C)C(=O)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O14 compound treatment 0.231 0.0196 0.49 0.251 0.0398 1.88 1.6793 0.8637 3179296 Maybridge4_003842 CC(C)(C)c1ccc(cc1)C(=O)OC2=CC(=O)CC(C)(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O15 compound treatment 0.233 0.0216 0.55 0.23 0.0188 0.89 1.0131 0.9726 3064643 Maybridge4_003843 C/C(=N\Cc1ccc(Cl)c(Cl)c1)/c2ccccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O16 compound treatment 0.222 0.0106 0.27 0.211 -2.26E-4 -0.01 0.1813 0.6783 3179297 Maybridge4_003844 CC(C)(C)NC(=S)N1CCSCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O17 compound treatment 0.201 -0.0104 -0.26 0.198 -0.0132 -0.63 -0.6287 -0.9264 3064645 Maybridge4_003845 CSc1cccc(NC(=S)Nc2cccc(SC)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O18 compound treatment 0.215 0.00356 0.09 0.211 -2.26E-4 -0.01 0.0561 0.619 3179298 Maybridge4_003846 CN(C)/C=C/1\N=C(NC1=O)SCc2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O19 compound treatment 0.248 0.0366 0.92 0.237 0.0258 1.22 1.5152 0.9907 3179299 Maybridge4_003847 CCO/C=C/1\SC(=S)N(/N=C/c2cccc(Cl)c2)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O20 compound treatment 0.28 0.0686 1.73 0.281 0.0698 3.3 3.5581 0.9549 3064646 Maybridge4_003848 Cc1ccc(cc1)C(=O)CC(Sc2ccccc2N)c3ccsc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O21 compound treatment 0.199 -0.0124 -0.31 0.202 -0.00923 -0.44 -0.5307 -0.9871 3179300 Maybridge4_003849 Clc1ccc(Cl)c(c1)C2=NN3C(C2)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O22 compound treatment 0.249 0.0376 0.95 0.253 0.0418 1.97 2.0679 0.9437 3064648 Maybridge4_003850 Cc1oc2ccccc2c1CCOC(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O23 mock treatment 0.199 -0.0124 -0.31 0.207 -0.00423 -0.2 -0.3636 -0.976 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 O24 mock treatment 0.235 0.0236 0.6 0.229 0.0178 0.84 1.0154 0.9858 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P01 compound treatment 0.248 0.0366 0.92 0.258 0.0468 2.21 2.2172 0.9251 3179301 Maybridge4_003851 CC/1=NN(C(=O)\C1=N\O)c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P02 compound treatment 0.227 0.0156 0.39 0.227 0.0158 0.75 0.8055 0.9554 1673238 Maybridge4_003852 Fc1ccc2C3Sc4ccccc4C(=O)C3=C(c2c1)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P03 compound treatment 0.238 0.0266 0.67 0.249 0.0378 1.79 1.7376 0.9108 3179302 Maybridge4_003853 Cn1nc(sc1=S)c2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P04 compound treatment 0.228 0.0166 0.42 0.227 0.0158 0.75 0.8234 0.9628 3179303 Maybridge4_003854 Sc1nc(c(o1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P05 compound treatment 0.243 0.0316 0.8 0.241 0.0298 1.41 1.5595 0.9639 3064649 Maybridge4_003855 CC1=CC(=O)N(C1=O)c2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P06 compound treatment 0.223 0.0116 0.29 0.224 0.0128 0.6 0.6337 0.9446 3179304 Maybridge4_003856 FC(F)(F)C1=NCCN(C=C1)C(=O)Nc2ccc3OCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P07 compound treatment 0.15 -0.0614 -1.55 0.132 -0.0792 -3.75 -3.7467 -0.9241 3064650 Maybridge4_003857 FC(F)(F)Oc1ccc(Nc2n[nH]c(=S)s2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P08 compound treatment 0.255 0.0436 1.1 0.216 0.00477 0.23 0.9384 0.8347 3179305 Maybridge4_003858 Clc1ccc(NC(=S)N/2CCN\C2=N/c3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P09 compound treatment 0.225 0.0136 0.34 0.245 0.0338 1.6 1.3714 0.8398 1422913 Maybridge4_003859 COc1ccc2cc(ccc2c1)C(C)C(=O)Nc3cc(Cl)cc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P10 compound treatment 0.227 0.0156 0.39 0.248 0.0368 1.74 1.5075 0.8458 3064682 Maybridge4_003860 OC(=O)CC1(CC(=O)Nc2cc3ccccc3cn2)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P11 compound treatment 0.205 -0.00644 -0.16 0.237 0.0258 1.22 0.7465 0.6073 1218065 Maybridge4_003861 Cc1ccc(cc1)n2c(SCC(=O)C(C)(C)C)nc3ccccc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P12 compound treatment 0.227 0.0156 0.39 0.204 -0.00723 -0.34 0.0367 0.0704 3064683 Maybridge4_003862 Fc1cc(C(=O)NCc2csc(n2)c3cccs3)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P13 compound treatment 0.247 0.0356 0.9 0.239 0.0278 1.31 1.5642 0.9829 3064684 Maybridge4_003863 Fc1ccc(CNC2=NCCS2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P14 compound treatment 0.227 0.0156 0.39 0.248 0.0368 1.74 1.5075 0.8458 3064685 Maybridge4_003864 O=C(N(Cc1ccccn1)Cc2ccccn2)c3ncoc3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P15 compound treatment 0.216 0.00456 0.12 0.204 -0.00723 -0.34 -0.16 -0.4437 3064686 Maybridge4_003865 CC(C)(C)c1ccc(cc1)c2nc(O)nn2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P16 compound treatment 0.24 0.0286 0.72 0.256 0.0448 2.12 2.0073 0.8976 3179306 Maybridge4_003866 Fc1cc(CNC(=O)c2cnc3ccccc3n2)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P17 compound treatment 0.255 0.0436 1.1 0.246 0.0348 1.64 1.9412 0.981 3064687 Maybridge4_003867 COc1ccccc1Cn2nn[nH]c2=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P18 compound treatment 0.223 0.0116 0.29 0.223 0.0118 0.56 0.6003 0.9548 3179307 Maybridge4_003868 CN1CCN(CC1)c2ccc(CNC(=O)c3ccc4nsnc4c3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P19 compound treatment 0.236 0.0246 0.62 0.221 0.00977 0.46 0.7658 0.9894 1399162 Maybridge4_003869 OCCN1N=C2C(CCc3ccccc23)C1c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P20 compound treatment 0.252 0.0406 1.03 0.222 0.0108 0.51 1.0853 0.9478 3179308 Maybridge4_003870 Cc1csc2c(SCC(O)C(F)(F)F)ncnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P21 compound treatment 0.245 0.0336 0.85 0.234 0.0228 1.08 1.3613 0.9931 3064689 Maybridge4_003871 NN(CCO)C(=S)NCc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P22 compound treatment 0.221 0.00956 0.24 0.235 0.0238 1.12 0.9657 0.84 3179398 Maybridge4_003872 O=C(Cc1cccc2ccccc12)NC3CCCCNC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P23 mock treatment 0.249 0.0376 0.95 0.313 0.102 4.81 4.0736 0.8307 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2059 P24 mock treatment 0.244 0.0326 0.82 0.245 0.0338 1.6 1.7111 0.9525 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A01 compound treatment 0.244 0.0316 0.8 0.225 0.0212 1.0 1.2731 0.9937 3179399 Maybridge4_003873 Cn1nc(cc1C(=O)NC2CCCCNC2=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A02 compound treatment 0.255 0.0426 1.08 0.24 0.0362 1.71 1.9711 0.9751 1395167 Maybridge4_003874 CCCC1N(CCc2sccc12)C(=S)Nc3ccc(Cl)cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A03 compound treatment 0.216 0.00359 0.09 0.188 -0.0158 -0.75 -0.4643 -0.6166 3179400 Maybridge4_003875 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc4OCCCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A04 compound treatment 0.154 -0.0584 -1.48 0.148 -0.0558 -2.64 -2.9098 -0.9624 1342707 Maybridge4_003876 CC(C)(C)C1=NN(C(=O)C1)c2nc3ccc(Cl)cc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A05 compound treatment 0.221 0.00859 0.22 0.206 0.00219 0.1 0.2268 0.9424 3179401 Maybridge4_003877 O=C(NCc1csc(n1)c2cccs2)c3ccno3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A06 compound treatment 0.229 0.0166 0.42 0.217 0.0132 0.62 0.7375 0.9814 1644100 Maybridge4_003878 COc1ccc(OC(=O)c2cnc3SCCn3c2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A07 compound treatment 0.217 0.00459 0.12 0.198 -0.00581 -0.27 -0.1122 -0.376 3179402 Maybridge4_003879 O=C(NC1CCCCNC1=O)c2ccc(nc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A08 compound treatment 0.213 5.94E-4 0.02 0.193 -0.0108 -0.51 -0.3508 -0.686 3179403 Maybridge4_003880 CC(C)(C)S(=O)(=O)/C(=C/c1sccc1C2OCCO2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A09 compound treatment 0.224 0.0116 0.29 0.202 -0.00181 -0.09 0.1467 0.4803 3064691 Maybridge4_003881 O=S(=O)(NCc1ccc(cc1)c2cccs2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A10 compound treatment 0.228 0.0156 0.39 0.208 0.00419 0.2 0.4188 0.9492 3179404 Maybridge4_003882 Clc1ccc(cc1)C(=O)n2cc3CSc4ccc(Cl)cc4-c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A11 compound treatment 0.208 -0.00441 -0.11 0.198 -0.00581 -0.27 -0.2731 -0.921 3064692 Maybridge4_003883 Cc1nn(nc1CNC(=O)CC(C)(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A12 compound treatment 0.233 0.0206 0.52 0.187 -0.0168 -0.79 -0.1938 -0.204 3179405 Maybridge4_003884 CCOC(=O)Cn1c2CCCC(=O)c2c(cc1=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A13 compound treatment 0.204 -0.00841 -0.21 0.211 0.00719 0.34 0.09 0.2245 3064694 Maybridge4_003885 Cc1noc(C)c1NC(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A14 compound treatment 0.226 0.0136 0.34 0.22 0.0162 0.77 0.7841 0.9347 3179406 Maybridge4_003886 CN(C)/C(=N/C(=S)c1ccc(Cl)cc1)/C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A15 compound treatment 0.203 -0.00941 -0.24 0.201 -0.00281 -0.13 -0.2622 -0.9623 3064695 Maybridge4_003887 Cc1cc(SCc2ncon2)c(Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A16 compound treatment 0.212 -4.06E-4 -0.01 0.194 -0.00981 -0.46 -0.3353 -0.7226 3179407 Maybridge4_003888 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)/N=C/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A17 compound treatment 0.216 0.00359 0.09 0.193 -0.0108 -0.51 -0.2972 -0.5724 3064696 Maybridge4_003889 CSc1nc(/N=C/N(C)C)n(n1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A18 compound treatment 0.229 0.0166 0.42 0.212 0.00819 0.39 0.5703 0.9992 3179408 Maybridge4_003890 Cc1c2C(=O)/C(=C/c3ccccc3)/Cn2c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A19 compound treatment 0.2 -0.0124 -0.31 0.186 -0.0178 -0.84 -0.8172 -0.9095 3179409 Maybridge4_003891 FC(F)(F)c1ccccc1NC(=S)Nc2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A20 compound treatment 0.213 5.94E-4 0.02 0.225 0.0212 1.0 0.7189 0.7176 3064697 Maybridge4_003892 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A21 compound treatment 0.223 0.0106 0.27 0.195 -0.00881 -0.42 -0.1052 -0.2124 1223239 Maybridge4_003893 Clc1ccc(cc1)C2N(CCc3sccc23)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A22 compound treatment 0.221 0.00859 0.22 0.203 -8.12E-4 -0.04 0.1265 0.5732 1594618 Maybridge4_003894 Cc1oc2c(F)c(F)c(F)c(F)c2c1c3noc(n3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A23 mock treatment 0.232 0.0196 0.5 0.194 -0.00981 -0.46 0.0223 0.0328 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 A24 mock treatment 0.24 0.0276 0.7 0.219 0.0152 0.72 1.001 0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B01 compound treatment 0.265 0.0526 1.33 0.232 0.0282 1.33 1.8825 1.0 3179410 Maybridge4_003895 O=C(/C=C/c1ccc(s1)c2cccs2)N3CCSCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B02 compound treatment 0.19 -0.0224 -0.57 0.151 -0.0528 -2.5 -2.1659 -0.846 3064698 Maybridge4_003896 FC(F)(F)c1oc(cc1C(=O)NCc2ccco2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B03 compound treatment 0.163 -0.0494 -1.25 0.151 -0.0528 -2.5 -2.6486 -0.9488 1349711 Maybridge4_003897 CSc1c([nH]c2ccccc12)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B04 compound treatment 0.218 0.00559 0.14 0.215 0.0112 0.53 0.474 0.8658 3179411 Maybridge4_003898 Cc1nc(sc1c2ccnn2C(=O)C(C)(C)C)c3ccc(s3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B05 compound treatment 0.21 -0.00241 -0.06 0.2 -0.00381 -0.18 -0.1705 -0.8961 3064699 Maybridge4_003899 CCOC(=O)c1c(CS(=O)c2ccc(Cl)cc2)oc3c(F)c(F)c(F)c(F)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B06 compound treatment 0.208 -0.00441 -0.11 0.208 0.00419 0.2 0.0612 0.2694 3179412 Maybridge4_003900 C/C(=N\O)/C(=O)c1ccc(cc1)c2ccccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B07 compound treatment 0.206 -0.00641 -0.16 0.209 0.00519 0.25 0.0589 0.2003 3179413 Maybridge4_003901 CC1(C)COC(=N1)c2sccc2C(=O)N(C3CCCCC3)C(=O)NC4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B08 compound treatment 0.201 -0.0114 -0.29 0.2 -0.00381 -0.18 -0.3314 -0.9744 3064701 Maybridge4_003902 Nc1ccccc1SCc2cccc(Cl)c2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B09 compound treatment 0.207 -0.00541 -0.14 0.213 0.00919 0.43 0.2105 0.4622 1459519 Maybridge4_003903 NC(=S)c1cnc(nc1N)c2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B10 compound treatment 0.222 0.00959 0.24 0.216 0.0122 0.58 0.5789 0.9261 1481845 Maybridge4_003904 CCCNC(=S)N1CCC(CC1)C(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B11 compound treatment 0.207 -0.00541 -0.14 0.195 -0.00881 -0.42 -0.3912 -0.8923 3064731 Maybridge4_003905 NC(=S)c1ncc(cc1N2CCCC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B12 compound treatment 0.209 -0.00341 -0.09 0.196 -0.00781 -0.37 -0.322 -0.8492 3064732 Maybridge4_003906 Cc1noc(C)c1c2nc(no2)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B13 compound treatment 0.206 -0.00641 -0.16 0.208 0.00419 0.2 0.0254 0.0995 3064733 Maybridge4_003907 COc1cc(NC(=O)C(C)(C)C)ccc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B14 compound treatment 0.209 -0.00341 -0.09 0.203 -8.12E-4 -0.04 -0.0881 -0.9338 3064734 Maybridge4_003908 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)c4ccco4)cn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B15 compound treatment 0.211 -0.00141 -0.04 0.193 -0.0108 -0.51 -0.3866 -0.7545 3064735 Maybridge4_003909 CN(N1C(=O)c2ccccc2C1=O)c3cc(ccn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B16 compound treatment 0.207 -0.00541 -0.14 0.201 -0.00281 -0.13 -0.1907 -0.9999 1391890 Maybridge4_003910 CC(C)(C)c1cc(n(n1)c2ccc(NC(=O)COCC(=O)O)cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B17 compound treatment 0.207 -0.00541 -0.14 0.198 -0.00581 -0.27 -0.2909 -0.948 3179414 Maybridge4_003911 Cc1cc(C)n(n1)c2ccc(cc2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B18 compound treatment 0.223 0.0106 0.27 0.2 -0.00381 -0.18 0.0619 0.1919 1368065 Maybridge4_003912 CC(C)Cc1ccc(cc1)C(C)c2nc(no2)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B19 compound treatment 0.245 0.0326 0.82 0.207 0.00319 0.15 0.6892 0.8228 1510531 Maybridge4_003913 COc1cc(cc(OC)c1OC)C(=O)NCC(c2c[nH]c3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B20 compound treatment 0.206 -0.00641 -0.16 0.188 -0.0158 -0.75 -0.6431 -0.8408 1512133 Maybridge4_003914 COc1ccc(cc1)C2N(CCc3sccc23)C(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B21 compound treatment 0.211 -0.00141 -0.04 0.187 -0.0168 -0.79 -0.5871 -0.738 3064736 Maybridge4_003915 Cc1snnc1C(=O)Oc2ccccc2c3nnco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B22 compound treatment 0.21 -0.00241 -0.06 0.183 -0.0208 -0.98 -0.7387 -0.7494 3179415 Maybridge4_003916 CC(C)(C)c1cc(n(n1)c2ccc(/N=C\c3ccccc3O)cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B23 mock treatment 0.209 -0.00341 -0.09 0.207 0.00319 0.15 0.0457 0.263 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 B24 mock treatment 0.23 0.0176 0.44 0.23 0.0262 1.24 1.1899 0.9046 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C01 compound treatment 0.225 0.0126 0.32 0.215 0.0112 0.53 0.5991 0.9705 3064737 Maybridge4_003917 Clc1ccc(Oc2ncccc2C(=O)NC3CCCCNC3=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C02 compound treatment 0.215 0.00259 0.07 0.215 0.0112 0.53 0.4203 0.7887 1245123 Maybridge4_003918 O=C(NCc1ccco1)NC(=O)c2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C03 compound treatment 0.199 -0.0134 -0.34 0.178 -0.0258 -1.22 -1.1025 -0.8706 3064739 Maybridge4_003919 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3c(C)nn(C)c3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C04 compound treatment 0.214 0.00159 0.04 0.215 0.0112 0.53 0.4025 0.7588 3179416 Maybridge4_003920 CC(C)(C)c1csc(Cc2ccc(cc2)c3csnn3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C05 compound treatment 0.208 -0.00441 -0.11 0.211 0.00719 0.34 0.1615 0.4516 3179417 Maybridge4_003921 Cc1oc(cc1C(=O)NCc2csc(n2)c3cccs3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C06 compound treatment 0.196 -0.0164 -0.41 0.175 -0.0288 -1.36 -1.2564 -0.8824 1605864 Maybridge4_003922 OC(=O)CCCc1nc(no1)c2cnc3SCCn3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C07 compound treatment 0.198 -0.0144 -0.36 0.179 -0.0248 -1.17 -1.087 -0.885 3179418 Maybridge4_003923 O=C(NCC1CN(Cc2ccccc2)CCO1)c3ccc(nc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C08 compound treatment 0.209 -0.00341 -0.09 0.186 -0.0178 -0.84 -0.6563 -0.7754 3064740 Maybridge4_003924 COC(=O)c1cc2CSc3ccc(Cl)cc3-c2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C09 compound treatment 0.21 -0.00241 -0.06 0.21 0.00619 0.29 0.1638 0.5483 3179419 Maybridge4_003925 O=C(NCc1ccc(cc1)c2cccs2)C3=Cc4ccccc4OC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C10 compound treatment 0.225 0.0126 0.32 0.2 -0.00381 -0.18 0.0977 0.267 3064741 Maybridge4_003926 CC(C)(C)C(=O)n1cc2CSc3ccc(Cl)cc3-c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C11 compound treatment 0.199 -0.0134 -0.34 0.183 -0.0208 -0.98 -0.9354 -0.8989 3179420 Maybridge4_003927 COCC(=O)NCc1nn(nc1C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C12 compound treatment 0.25 0.0376 0.95 0.202 -0.00181 -0.09 0.6115 0.6408 3064742 Maybridge4_003928 COC(=O)c1sccc1c2ccc(o2)c3ccn(n3)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C13 compound treatment 0.185 -0.0274 -0.69 0.177 -0.0268 -1.27 -1.3862 -0.9596 3179421 Maybridge4_003929 Cc1cc(CNC(=O)Nc2c(C)noc2C)c(o1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C14 compound treatment 0.272 0.0596 1.51 0.209 0.00519 0.25 1.2388 0.8115 3064743 Maybridge4_003930 Clc1ccc(NC(=O)/C(=C\c2cccs2)/c3ccsc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C15 compound treatment 0.199 -0.0134 -0.34 0.174 -0.0298 -1.41 -1.2362 -0.8528 3179422 Maybridge4_003931 CN(C)C(=O)Oc1cccc(N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C16 compound treatment 0.203 -0.00941 -0.24 0.188 -0.0158 -0.75 -0.6967 -0.8882 3179423 Maybridge4_003932 FC(F)(F)Oc1ccccc1/C=N/c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C17 compound treatment 0.2 -0.0124 -0.31 0.189 -0.0148 -0.7 -0.7169 -0.9344 1299325 Maybridge4_003933 CC(C)N(C(C)C)C(=O)NC(=O)c1csnn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C18 compound treatment 0.192 -0.0204 -0.52 0.185 -0.0188 -0.89 -0.9937 -0.9665 3179518 Maybridge4_003934 FC(F)(F)C1NCCc2c1[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C19 compound treatment 0.195 -0.0174 -0.44 0.168 -0.0358 -1.69 -1.5083 -0.8623 1154654 Maybridge4_003935 Cc1noc(C)c1c2nc(CSc3ccccc3)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C20 compound treatment 0.241 0.0286 0.72 0.234 0.0302 1.43 1.5203 0.9503 3179519 Maybridge4_003936 O=C(NCc1ccc(s1)c2cccs2)NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C21 compound treatment 0.157 -0.0554 -1.4 0.148 -0.0558 -2.64 -2.8562 -0.9561 1179307 Maybridge4_003937 CC(C)NC(=O)N1CCc2sccc2C1c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C22 compound treatment 0.181 -0.0314 -0.79 0.158 -0.0458 -2.17 -2.0929 -0.9073 3064744 Maybridge4_003938 CC(C)(C)c1nc(no1)c2ccc(s2)c3ccon3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C23 mock treatment 0.189 -0.0234 -0.59 0.18 -0.0238 -1.13 -1.2144 -0.9549 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 C24 mock treatment 0.206 -0.00641 -0.16 0.213 0.00919 0.43 0.1926 0.4155 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D01 compound treatment 0.245 0.0326 0.82 0.253 0.0492 2.33 2.2269 0.9027 3179520 Maybridge4_003939 CC(C)(C)c1ccc(NC(=O)/C=C/c2ccc(s2)c3cccs3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D02 compound treatment 0.218 0.00559 0.14 0.205 0.00119 0.06 0.1397 0.9181 3064745 Maybridge4_003940 COc1cccc(/C=N/c2c(c(nn2C)C(F)(F)F)c3ccccc3)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D03 compound treatment 0.206 -0.00641 -0.16 0.189 -0.0148 -0.7 -0.6097 -0.8483 1138512 Maybridge4_003941 COc1ccc(cc1)S(=O)(=O)CC(C)(O)CS(=O)(=O)c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D04 compound treatment 0.209 -0.00341 -0.09 0.181 -0.0228 -1.08 -0.8235 -0.7612 3064746 Maybridge4_003942 FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D05 compound treatment 0.24 0.0276 0.7 0.189 -0.0148 -0.7 -0.0018 -0.0019 3179521 Maybridge4_003943 Cc1noc(C)c1c2nc(COc3ccc(/C=C(/C#N)\S(=O)(=O)C)cc3)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D06 compound treatment 0.218 0.00559 0.14 0.207 0.00319 0.15 0.2066 0.9995 3064747 Maybridge4_003944 CCc1sc(nc1C(=O)OC)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D07 compound treatment 0.2 -0.0124 -0.31 0.19 -0.0138 -0.65 -0.6835 -0.9436 3064748 Maybridge4_003945 Cc1ccsc1C(=S)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D08 compound treatment 0.223 0.0106 0.27 0.213 0.00919 0.43 0.4965 0.973 3179522 Maybridge4_003946 FC(F)(F)c1cc(Oc2ccc(cc2)n3cccc3)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D09 compound treatment 0.218 0.00559 0.14 0.227 0.0232 1.1 0.8751 0.7918 3064749 Maybridge4_003947 CSc1ccc(s1)C(=O)NC(=O)Nc2cc(C)on2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D10 compound treatment 0.206 -0.00641 -0.16 0.19 -0.0138 -0.65 -0.5762 -0.8565 3179523 Maybridge4_003948 CS/C(=N\C#N)/N1CCC(CC1)C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D11 compound treatment 0.233 0.0206 0.52 0.219 0.0152 0.72 0.8758 0.9876 1573241 Maybridge4_003949 Cc1noc(C)c1C(=O)Oc2ccc(cc2)c3nn[nH]c3C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D12 compound treatment 0.206 -0.00641 -0.16 0.189 -0.0148 -0.7 -0.6097 -0.8483 3064792 Maybridge4_003950 CC(C)(C)NC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D13 compound treatment 0.232 0.0196 0.5 0.237 0.0332 1.57 1.4597 0.8872 3064793 Maybridge4_003951 CCOC(=O)c1cc(CSc2ccc(Cl)cc2)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D14 compound treatment 0.22 0.00759 0.19 0.192 -0.0118 -0.56 -0.2591 -0.4388 3064794 Maybridge4_003952 COc1ccccc1N2CCN(CC2)C(=S)c3ccccc3OC(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D15 compound treatment 0.201 -0.0114 -0.29 0.19 -0.0138 -0.65 -0.6656 -0.9325 3064795 Maybridge4_003953 CN(N1C(=O)CSCC1=O)c2cc(ccn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D16 compound treatment 0.197 -0.0154 -0.39 0.179 -0.0248 -1.17 -1.1048 -0.8939 3064796 Maybridge4_003954 N/C(=N\O)/c1ccc(nc1)N2CCN(CC2)c3ncccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D17 compound treatment 0.215 0.00259 0.07 0.183 -0.0208 -0.98 -0.6493 -0.6585 3064797 Maybridge4_003955 Cc1nn(c(C)c1C(=O)Oc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D18 compound treatment 0.191 -0.0214 -0.54 0.169 -0.0348 -1.65 -1.5464 -0.8926 3064798 Maybridge4_003956 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Oc2cccc3cccnc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D19 compound treatment 0.195 -0.0174 -0.44 0.182 -0.0218 -1.03 -1.0403 -0.9279 3064800 Maybridge4_003957 FC(F)(F)c1ccc(cc1)C(=O)NCC(c2c[nH]c3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D20 compound treatment 0.222 0.00959 0.24 0.224 0.0202 0.95 0.8463 0.8595 3179524 Maybridge4_003958 FC(F)(F)c1cccnc1N2CCN(CC2)c3ccc(NC(=O)Nc4ccc(Cl)cc4)cn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D21 compound treatment 0.204 -0.00841 -0.21 0.174 -0.0298 -1.41 -1.1468 -0.8046 3064801 Maybridge4_003959 CN(C)/C=C(\C#N)/c1nnc(c2ccccn2)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D22 compound treatment 0.2 -0.0124 -0.31 0.185 -0.0188 -0.89 -0.8506 -0.902 3179525 Maybridge4_003960 Fc1ccc(CS(=O)(=O)CCNC(=O)c2c(F)cccc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D23 mock treatment 0.203 -0.00941 -0.24 0.193 -0.0108 -0.51 -0.5296 -0.9394 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 D24 mock treatment 0.214 0.00159 0.04 0.204 1.87E-4 0.01 0.0348 0.8425 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E01 compound treatment 0.221 0.00859 0.22 0.217 0.0132 0.62 0.5945 0.9004 3179526 Maybridge4_003961 O=C(NC1CCCCNC1=O)c2cn(c3ccccc23)S(=O)(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E02 compound treatment 0.216 0.00359 0.09 0.2 -0.00381 -0.18 -0.0632 -0.3131 3064802 Maybridge4_003962 FC(F)(F)c1ccc(cc1)C2=NCCc3sccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E03 compound treatment 0.209 -0.00341 -0.09 0.185 -0.0188 -0.89 -0.6897 -0.772 3179527 Maybridge4_003963 COc1cc2CCN(Cc2cc1OC)S(=O)(=O)c3ccc4OC(C)(C)CCc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E04 compound treatment 0.209 -0.00341 -0.09 0.195 -0.00881 -0.42 -0.3555 -0.8356 3064804 Maybridge4_003964 O=C(Nc1ccccc1)Nc2cccc(c2)c3nnco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E05 compound treatment 0.203 -0.00941 -0.24 0.195 -0.00881 -0.42 -0.4627 -0.9647 3064805 Maybridge4_003965 CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccno2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E06 compound treatment 0.235 0.0226 0.57 0.223 0.0192 0.91 1.0453 0.9752 1736114 Maybridge4_003966 COc1ccc(cc1)C2N(CCc3sccc23)C(=S)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E07 compound treatment 0.199 -0.0134 -0.34 0.191 -0.0128 -0.61 -0.668 -0.9624 3179528 Maybridge4_003967 Cc1nn(C)c(C)c1CNC(=O)c2ccc(nc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E08 compound treatment 0.198 -0.0144 -0.36 0.206 0.00219 0.1 -0.1844 -0.4871 3064806 Maybridge4_003968 O=C(NC(=O)c1nnc(o1)c2ccccc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E09 compound treatment 0.235 0.0226 0.57 0.239 0.0352 1.66 1.5801 0.8984 3179529 Maybridge4_003969 COc1ccc(cc1)n2ncc(C(=O)NCc3ccc(cc3)c4cccs4)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E10 compound treatment 0.2 -0.0124 -0.31 0.184 -0.0198 -0.94 -0.8841 -0.8951 3064807 Maybridge4_003970 CC(C)c1ncc2CSc3ccc(Cl)cc3-c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E11 compound treatment 0.268 0.0556 1.41 0.225 0.0212 1.0 1.7021 0.9862 3179530 Maybridge4_003971 COc1ccc(cc1)c2ocnc2C(=O)NCc3nn(nc3C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E12 compound treatment 0.211 -0.00141 -0.04 0.202 -0.00181 -0.09 -0.0857 -0.9241 3064809 Maybridge4_003972 COC(=O)c1sccc1c2ccc(o2)c3ccn(n3)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E13 compound treatment 0.121 -0.0914 -2.31 0.123 -0.0808 -3.82 -4.3355 -0.971 3179531 Maybridge4_003973 Cc1c(C)c(C)c2[nH]c(nc2c1C)c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E14 compound treatment 0.264 0.0516 1.3 0.223 0.0192 0.91 1.5638 0.9842 3179532 Maybridge4_003974 FC(F)(F)c1cccc(NC(=O)/C(=C\c2cccs2)/c3ccsc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E15 compound treatment 0.203 -0.00941 -0.24 0.194 -0.00981 -0.46 -0.4962 -0.9518 3064810 Maybridge4_003975 FC(F)(F)c1ccccc1N/C(=N/C#N)/N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E16 compound treatment 0.213 5.94E-4 0.02 0.194 -0.00981 -0.46 -0.3174 -0.6839 3179533 Maybridge4_003976 FC(F)(F)c1cccc(NC(=O)CS(=O)(=O)Nc2cccc(c2)C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E17 compound treatment 0.215 0.00259 0.07 0.205 0.00119 0.06 0.0861 0.997 3064811 Maybridge4_003977 Cc1cc(NC(=O)NC(=O)c2csnn2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E18 compound treatment 0.206 -0.00641 -0.16 0.189 -0.0148 -0.7 -0.6097 -0.8483 3179534 Maybridge4_003978 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E19 compound treatment 0.153 -0.0594 -1.5 0.178 -0.0258 -1.22 -1.9249 -0.9947 3064812 Maybridge4_003979 Cc1noc(C)c1c2nc(CS(=O)(=O)Cc3ccc(Cl)cc3)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E20 compound treatment 0.199 -0.0134 -0.34 0.176 -0.0278 -1.31 -1.1694 -0.8612 3064813 Maybridge4_003980 Cc1cc(cc(C)c1I)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E21 compound treatment 0.181 -0.0314 -0.79 0.181 -0.0228 -1.08 -1.324 -0.9887 1590769 Maybridge4_003981 CNC(=S)N1CCc2sccc2C1c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E22 compound treatment 0.178 -0.0344 -0.87 0.163 -0.0408 -1.93 -1.9794 -0.9353 3064814 Maybridge4_003982 CN(C)/C=N/C(=O)c1ccc(s1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E23 mock treatment 0.203 -0.00941 -0.24 0.174 -0.0298 -1.41 -1.1647 -0.8149 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 E24 mock treatment 0.211 -0.00141 -0.04 0.208 0.00419 0.2 0.1148 0.571 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F01 compound treatment 0.276 0.0636 1.61 0.274 0.0702 3.32 3.4831 0.9447 3179535 Maybridge4_003983 Clc1ccc(OC(=O)/C=C/c2ccc(s2)c3cccs3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F02 compound treatment 0.257 0.0446 1.13 0.239 0.0352 1.66 1.9735 0.9821 3064815 Maybridge4_003984 Cc1ccc(C)n1c2ccc(cc2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F03 compound treatment 0.195 -0.0174 -0.44 0.16 -0.0438 -2.07 -1.7757 -0.8386 1608279 Maybridge4_003985 CC(O)(CNCc1ccc(Cl)cc1)CSc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F04 compound treatment 0.21 -0.00241 -0.06 0.187 -0.0168 -0.79 -0.605 -0.759 3179536 Maybridge4_003986 COC(=O)c1cc(=O)c2cc(NC(=O)c3ccc(OC(F)(F)F)cc3)ccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F05 compound treatment 0.197 -0.0154 -0.39 0.204 1.87E-4 0.01 -0.2692 -0.6908 3064655 Maybridge4_003987 CC1(C)COC(=N1)c2sccc2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F06 compound treatment 0.203 -0.00941 -0.24 0.193 -0.0108 -0.51 -0.5296 -0.9394 1318553 Maybridge4_003988 NNC(=O)c1ccc(cc1)c2ccccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F07 compound treatment 0.197 -0.0154 -0.39 0.187 -0.0168 -0.79 -0.8374 -0.9461 3179537 Maybridge4_003989 OC1CS(=O)(=O)CC1S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F08 compound treatment 0.211 -0.00141 -0.04 0.215 0.0112 0.53 0.3488 0.6581 3064656 Maybridge4_003990 COc1cc(cc(c1C(=O)NCc2cccs2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F09 compound treatment 0.246 0.0336 0.85 0.223 0.0192 0.91 1.242 0.9995 3179538 Maybridge4_003991 CSc1ccc(s1)C(=O)NC(=O)NCc2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F10 compound treatment 0.202 -0.0104 -0.26 0.192 -0.0118 -0.56 -0.5809 -0.941 1598180 Maybridge4_003992 CN(C)c1cnn(c2cnc3ccccc3n2)c(=O)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F11 compound treatment 0.239 0.0266 0.67 0.23 0.0262 1.24 1.3508 0.9589 3179539 Maybridge4_003993 Cc1nnsc1C(=O)Oc2ccc(cc2)c3nn[nH]c3C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F12 compound treatment 0.22 0.00759 0.19 0.213 0.00919 0.43 0.4429 0.9326 3179540 Maybridge4_003994 CC(C)(C)c1cc(n(n1)c2ccc(cc2)n3cccc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F13 compound treatment 0.238 0.0256 0.65 0.217 0.0132 0.62 0.8984 0.9998 3064661 Maybridge4_003995 CCOC(=O)c1cc(CSc2ccc(cn2)C(F)(F)F)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F14 compound treatment 0.209 -0.00341 -0.09 0.189 -0.0148 -0.7 -0.556 -0.7881 1225795 Maybridge4_003996 CNC(=S)N1CCN(CC1)c2ccccc2OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F15 compound treatment 0.196 -0.0164 -0.41 0.189 -0.0148 -0.7 -0.7884 -0.9688 3179541 Maybridge4_003997 Clc1cc(Cl)cc(c1)C(=O)OCCSc2cnc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F16 compound treatment 0.223 0.0106 0.27 0.188 -0.0158 -0.75 -0.3392 -0.4272 3064703 Maybridge4_003998 CS(=O)(=O)Nc1ccc(nc1)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F17 compound treatment 0.209 -0.00341 -0.09 0.194 -0.00981 -0.46 -0.3889 -0.8243 3179628 Maybridge4_003999 FC(F)(F)c1cccc(NC(=S)N2CCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F18 compound treatment 0.217 0.00459 0.12 0.181 -0.0228 -1.08 -0.6804 -0.6273 1219010 Maybridge4_004000 COc1cccc(Oc2ccc(OC)cc2C(=O)NN)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F19 compound treatment 0.205 -0.00741 -0.19 0.195 -0.00881 -0.42 -0.427 -0.9348 1054347 Maybridge4_004001 Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F20 compound treatment 0.213 5.94E-4 0.02 0.195 -0.00881 -0.42 -0.284 -0.6812 1252794 Maybridge4_004002 CC(C)Cc1ccc(cc1)C(C)c2nc(no2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F21 compound treatment 0.206 -0.00641 -0.16 0.19 -0.0138 -0.65 -0.5762 -0.8565 3179629 Maybridge4_004003 Cc1nc(sc1C(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F22 compound treatment 0.215 0.00259 0.07 0.201 -0.00281 -0.13 -0.0476 -0.3214 3179630 Maybridge4_004004 CC(C)(C)c1n[nH]c(c1Cc2c(F)cccc2Cl)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F23 mock treatment 0.203 -0.00941 -0.24 0.187 -0.0168 -0.79 -0.7302 -0.8801 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 F24 mock treatment 0.217 0.00459 0.12 0.218 0.0142 0.67 0.5564 0.8174 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G01 compound treatment 0.219 0.00659 0.17 0.212 0.00819 0.39 0.3916 0.9291 3064707 Maybridge4_004005 O=C(NC1CCCCNC1=O)c2ccc3nsnc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G02 compound treatment 0.21 -0.00241 -0.06 0.205 0.00119 0.06 -0.0033 -0.0401 3179631 Maybridge4_004006 Cc1noc(C)c1C(=O)N2CCc3sccc3C2c4ccc(cc4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G03 compound treatment 0.206 -0.00641 -0.16 0.185 -0.0188 -0.89 -0.7434 -0.8224 1266306 Maybridge4_004007 NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G04 compound treatment 0.216 0.00359 0.09 0.187 -0.0168 -0.79 -0.4977 -0.6222 3179632 Maybridge4_004008 CCOC(=O)c1ncoc1c2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G05 compound treatment 0.229 0.0166 0.42 0.222 0.0182 0.86 0.9046 0.9456 3064708 Maybridge4_004009 Clc1cccc(NC(=O)NCc2csc(n2)c3cccs3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G06 compound treatment 0.225 0.0126 0.32 0.197 -0.00681 -0.32 -0.0026 -0.0057 1361028 Maybridge4_004010 COc1ccc(cc1)C2N(CCc3sccc23)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G07 compound treatment 0.209 -0.00341 -0.09 0.187 -0.0168 -0.79 -0.6229 -0.7792 3179633 Maybridge4_004011 O=C(N1CCC2(CC1)NC(=O)c3ccccc3O2)c4ncoc4c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G08 compound treatment 0.203 -0.00941 -0.24 0.201 -0.00281 -0.13 -0.2622 -0.9623 3064709 Maybridge4_004012 NC(=S)c1sccc1CS(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G09 compound treatment 0.245 0.0326 0.82 0.226 0.0222 1.05 1.3244 0.9929 3179634 Maybridge4_004013 COc1ccccc1CC(=O)NCc2ccc(cc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G10 compound treatment 0.209 -0.00341 -0.09 0.184 -0.0198 -0.94 -0.7232 -0.7689 3064710 Maybridge4_004014 FC(F)(F)c1cc(=O)[nH]c2CCCC(=O)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G11 compound treatment 0.219 0.00659 0.17 0.213 0.00919 0.43 0.425 0.9135 3179635 Maybridge4_004015 Cc1nn(nc1CNC(=O)C2CC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G12 compound treatment 0.176 -0.0364 -0.92 0.156 -0.0478 -2.26 -2.2491 -0.9216 3064711 Maybridge4_004016 FC(F)(F)c1cccc(OCc2ccc(cc2)c3ncns3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G13 compound treatment 0.196 -0.0164 -0.41 0.197 -0.00681 -0.32 -0.521 -0.9922 3179636 Maybridge4_004017 Fc1cc(C(=O)NCc2ccco2)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G14 compound treatment 0.241 0.0286 0.72 0.21 0.00619 0.29 0.718 0.9207 3064712 Maybridge4_004018 Fc1ccc(OC(=O)/C(=C\c2cccs2)/c3ccsc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G15 compound treatment 0.193 -0.0194 -0.49 0.187 -0.0168 -0.79 -0.9089 -0.9731 3179637 Maybridge4_004019 COC(=O)C1=NN(C(=O)C1)c2c(C)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G16 compound treatment 0.197 -0.0154 -0.39 0.196 -0.00781 -0.37 -0.5366 -0.9996 1285053 Maybridge4_004020 Fc1ccc(NC(=O)CS(=O)(=O)Nc2ccc(F)cc2Cl)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G17 compound treatment 0.231 0.0186 0.47 0.212 0.00819 0.39 0.6061 0.9953 3179638 Maybridge4_004021 Clc1ccc(CSCc2ccc(cc2)c3csnn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G18 compound treatment 0.212 -4.06E-4 -0.01 0.197 -0.00681 -0.32 -0.235 -0.7293 1173952 Maybridge4_004022 COc1cc(NS(=O)(=O)c2c(C)oc3c(F)c(F)c(F)c(F)c23)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G19 compound treatment 0.204 -0.00841 -0.21 0.241 0.0372 1.76 1.0928 0.6171 1587917 Maybridge4_004023 Clc1cc(Cl)cc(c1)C(=O)NCc2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G20 compound treatment 0.204 -0.00841 -0.21 0.185 -0.0188 -0.89 -0.7791 -0.8521 3179639 Maybridge4_004024 Clc1ccc(/C=N/Cc2ccc(s2)c3cccs3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G21 compound treatment 0.205 -0.00741 -0.19 0.177 -0.0268 -1.27 -1.0287 -0.8029 3064752 Maybridge4_004025 Cc1cc(C(=O)O)c(C)n1c2cc(cc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G22 compound treatment 0.188 -0.0244 -0.62 0.208 0.00419 0.2 -0.2963 -0.4573 1446641 Maybridge4_004026 COc1ccc2ncc3COc4ccc(Cl)cc4-c3c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G23 mock treatment 0.201 -0.0114 -0.29 0.176 -0.0278 -1.31 -1.1336 -0.8422 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 G24 mock treatment 0.208 -0.00441 -0.11 0.194 -0.00981 -0.46 -0.4068 -0.8527 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H01 compound treatment 0.217 0.00459 0.12 0.226 0.0222 1.05 0.8238 0.7806 3064753 Maybridge4_004027 CC(=O)Nc1ccccc1OCC(O)CS(=O)(=O)c2ccc(cn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H02 compound treatment 0.271 0.0586 1.48 0.246 0.0422 1.99 2.4577 0.9893 3064754 Maybridge4_004028 CC(C)c1ccc(C)c2c(C#N)cc(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H03 compound treatment 0.206 -0.00641 -0.16 0.19 -0.0138 -0.65 -0.5762 -0.8565 3064755 Maybridge4_004029 Cc1noc(c1c2nnc(o2)c3cccc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H04 compound treatment 0.205 -0.00741 -0.19 0.177 -0.0268 -1.27 -1.0287 -0.8029 3064756 Maybridge4_004030 COc1ccc(C/N=C/c2ccc(OC)c(OC)c2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H05 compound treatment 0.203 -0.00941 -0.24 0.184 -0.0198 -0.94 -0.8304 -0.8594 3064758 Maybridge4_004031 Clc1ccc(cc1)c2cc[nH]n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H06 compound treatment 0.196 -0.0164 -0.41 0.176 -0.0278 -1.31 -1.223 -0.8871 3179640 Maybridge4_004032 COC(=O)Cc1nc(sc1C)c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H07 compound treatment 0.205 -0.00741 -0.19 0.182 -0.0218 -1.03 -0.8615 -0.8221 1266051 Maybridge4_004033 COc1ccc(cc1)S(=O)(=O)C2CS(=O)(=O)CC2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H08 compound treatment 0.199 -0.0134 -0.34 0.195 -0.00881 -0.42 -0.5343 -0.9948 3179641 Maybridge4_004034 COc1cc(cc(c1C(=O)N2CCC(CC2)C(=O)c3ccc(Cl)cc3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H09 compound treatment 0.194 -0.0184 -0.47 0.183 -0.0208 -0.98 -1.0248 -0.9416 1103147 Maybridge4_004035 N#Cc1c(nc2SCCn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H10 compound treatment 0.204 -0.00841 -0.21 0.169 -0.0348 -1.65 -1.314 -0.7918 3179642 Maybridge4_004036 Brc1cc(Br)cc(c1)C(=O)NC(=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H11 compound treatment 0.206 -0.00641 -0.16 0.216 0.0122 0.58 0.2929 0.4894 3064759 Maybridge4_004037 O=S(=O)(/C(=C/c1ccc(s1)C2=CCOc3ccccc23)/C#N)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H12 compound treatment 0.205 -0.00741 -0.19 0.184 -0.0198 -0.94 -0.7947 -0.832 1625813 Maybridge4_004038 CCN(CC)c1ccc(NC(=O)c2ccc(Cl)cc2)c(n1)N(CC)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H13 compound treatment 0.247 0.0346 0.87 0.218 0.0142 0.67 1.0927 0.9914 3179643 Maybridge4_004039 CCOC(=O)c1cc(CSc2cccc(c2)C(F)(F)F)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H14 compound treatment 0.24 0.0276 0.7 0.235 0.0312 1.47 1.5358 0.9416 3064760 Maybridge4_004040 Cc1ccc(SCCC(=O)N2CCN(CC2)c3ncc(cc3Cl)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H15 compound treatment 0.207 -0.00541 -0.14 0.195 -0.00881 -0.42 -0.3912 -0.8923 1714044 Maybridge4_004041 O=C1CC(Sc2ccccc2N1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H16 compound treatment 0.225 0.0126 0.32 0.202 -0.00181 -0.09 0.1646 0.4991 3179644 Maybridge4_004042 CNC(=S)Nc1ccc(nc1)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H17 compound treatment 0.197 -0.0154 -0.39 0.189 -0.0148 -0.7 -0.7706 -0.9617 3064761 Maybridge4_004043 FC(F)(F)c1ccccc1NC(=S)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H18 compound treatment 0.281 0.0686 1.73 0.214 0.0102 0.48 1.5668 0.8705 3179645 Maybridge4_004044 Cc1ccc(SCc2cccc(c2)C(=O)N3CCN(CC3)c4ncccc4C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H19 compound treatment 0.205 -0.00741 -0.19 0.201 -0.00281 -0.13 -0.2264 -0.9859 3064762 Maybridge4_004045 FC(F)(F)C(CNC(=O)Nc1ccccc1)c2ccc[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H20 compound treatment 0.258 0.0456 1.15 0.205 0.00119 0.06 0.8548 0.7407 3179646 Maybridge4_004046 FC(F)(F)Oc1ccc(cc1)C2N(CCc3sccc23)C(=O)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H21 compound treatment 0.213 5.94E-4 0.02 0.203 -8.12E-4 -0.04 -0.0165 -0.4012 1471144 Maybridge4_004047 Cc1nc(sc1C(=O)Oc2ccc(Cl)cc2)C(=O)Oc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H22 compound treatment 0.191 -0.0214 -0.54 0.181 -0.0228 -1.08 -1.1453 -0.9492 3179647 Maybridge4_004048 CC(C)(C)C(=O)C(Cc1c(F)cccc1Cl)C(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H23 mock treatment 0.21 -0.00241 -0.06 0.196 -0.00781 -0.37 -0.3042 -0.8126 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 H24 mock treatment 0.202 -0.0104 -0.26 0.221 0.0172 0.81 0.3885 0.4549 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I01 compound treatment 0.214 0.00159 0.04 0.21 0.00619 0.29 0.2353 0.797 3064764 Maybridge4_004049 Cc1nn(C)c2sc(cc12)C(=O)NC3CCCCNC3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I02 compound treatment 0.225 0.0126 0.32 0.197 -0.00681 -0.32 -0.0026 -0.0057 3179648 Maybridge4_004050 FC(F)(F)c1ccc(cc1)C2N(CCc3sccc23)C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I03 compound treatment 0.251 0.0386 0.98 0.226 0.0222 1.05 1.4316 0.9993 3179649 Maybridge4_004051 CC1(C)CCc2cc(ccc2O1)S(=O)(=O)NCc3ccc(cc3)S(=O)(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I04 compound treatment 0.208 -0.00441 -0.11 0.199 -0.00481 -0.23 -0.2396 -0.946 3064766 Maybridge4_004052 NNC(=O)c1ncoc1c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I05 compound treatment 0.23 0.0176 0.44 0.193 -0.0108 -0.51 -0.0469 -0.0692 3064767 Maybridge4_004053 Cc1cc(C)cc(NC(=O)NCc2csc(n2)c3cccs3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I06 compound treatment 0.233 0.0206 0.52 0.202 -0.00181 -0.09 0.3076 0.5829 1598083 Maybridge4_004054 NNC(=O)CS(=O)(=O)Cc1ccc(cc1)c2csnn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I07 compound treatment 0.219 0.00659 0.17 0.191 -0.0128 -0.61 -0.3104 -0.4941 3179650 Maybridge4_004055 O=C(NCc1ccc2OCCc2c1)c3ccc4nsnc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I08 compound treatment 0.229 0.0166 0.42 0.231 0.0272 1.29 1.2055 0.8916 1651781 Maybridge4_004056 CC(C)(C)c1csc(n1)c2sccc2COc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I09 compound treatment 0.205 -0.00741 -0.19 0.204 1.87E-4 0.01 -0.1261 -0.6729 3179651 Maybridge4_004057 Cn1nc(cc1C(=O)NCc2ccc(cc2)c3cccs3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I10 compound treatment 0.196 -0.0164 -0.41 0.191 -0.0128 -0.61 -0.7216 -0.983 1154669 Maybridge4_004058 Cc1nn(cc1c2nsc(Nc3ccccc3)n2)C(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I11 compound treatment 0.213 5.94E-4 0.02 0.196 -0.00781 -0.37 -0.2505 -0.6778 3179736 Maybridge4_004059 CN1CCOc2cc(ccc12)S(=O)(=O)NCc3nn(nc3C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I12 compound treatment 0.201 -0.0114 -0.29 0.185 -0.0188 -0.89 -0.8328 -0.8907 3064768 Maybridge4_004060 Fc1ccc(NC(=O)NC(=O)c2csc(n2)c3ccc(cc3Cl)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I13 compound treatment 0.212 -4.06E-4 -0.01 0.19 -0.0138 -0.65 -0.469 -0.7181 3179737 Maybridge4_004061 Fc1cc(C(=O)NCc2ccc(cc2)N3CCOCC3)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I14 compound treatment 0.209 -0.00341 -0.09 0.206 0.00219 0.1 0.0122 0.0909 3179738 Maybridge4_004062 Cc1cc(NC(=O)/C(=C/c2cccs2)/c3ccsc3)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I15 compound treatment 0.205 -0.00741 -0.19 0.179 -0.0248 -1.17 -0.9618 -0.8097 3064816 Maybridge4_004063 COC(=O)C/1=NN(C(=O)\C1=N/O)c2c(C)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I16 compound treatment 0.205 -0.00741 -0.19 0.191 -0.0128 -0.61 -0.5607 -0.8844 3064817 Maybridge4_004064 COC(=O)C/1=NN(C(=O)\C1=C/N(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I17 compound treatment 0.203 -0.00941 -0.24 0.197 -0.00681 -0.32 -0.3959 -0.9889 3064818 Maybridge4_004065 FC(F)(F)c1cc(/C=C(\C#N)/S(=O)(=O)c2ccccc2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I18 compound treatment 0.215 0.00259 0.07 0.196 -0.00781 -0.37 -0.2148 -0.5726 3064819 Maybridge4_004066 OC(=O)c1coc2CCC/C(=N\N3CCCCC3)/c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I19 compound treatment 0.203 -0.00941 -0.24 0.175 -0.0288 -1.36 -1.1313 -0.8182 1604639 Maybridge4_004067 CNC(=S)NCc1ccc(cc1)c2csnn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I20 compound treatment 0.211 -0.00141 -0.04 0.205 0.00119 0.06 0.0146 0.219 3064820 Maybridge4_004068 FC(F)(F)c1cccc(/C=N/Cc2ccc(s2)c3cccs3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I21 compound treatment 0.195 -0.0174 -0.44 0.193 -0.0108 -0.51 -0.6726 -0.9972 3064821 Maybridge4_004069 FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(=O)Oc2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I22 compound treatment 0.208 -0.00441 -0.11 0.211 0.00719 0.34 0.1615 0.4516 3064822 Maybridge4_004070 COc1cc(/C=C\2/N=C(C)OC2=O)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I23 mock treatment 0.205 -0.00741 -0.19 0.2 -0.00381 -0.18 -0.2598 -0.9998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 I24 mock treatment 0.206 -0.00641 -0.16 0.226 0.0222 1.05 0.6271 0.5909 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J01 compound treatment 0.215 0.00259 0.07 0.199 -0.00481 -0.23 -0.1145 -0.4836 3064823 Maybridge4_004071 CSc1cc(n[nH]1)c2nccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J02 compound treatment 0.275 0.0626 1.58 0.273 0.0692 3.27 3.4318 0.9445 3179739 Maybridge4_004072 CC(C)c1ccc(C)c2c(/C=C(/C#N)\S(=O)(=O)C)cc(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J03 compound treatment 0.184 -0.0284 -0.72 0.172 -0.0318 -1.5 -1.5712 -0.9428 3064824 Maybridge4_004073 Nc1nc2c(c(sc2s1)C(F)(F)F)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J04 compound treatment 0.204 -0.00841 -0.21 0.178 -0.0258 -1.22 -1.0131 -0.818 3179740 Maybridge4_004074 NC(=S)Nc1ccc(cc1Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J05 compound treatment 0.207 -0.00541 -0.14 0.185 -0.0188 -0.89 -0.7255 -0.8063 3179741 Maybridge4_004075 COC(=O)c1sc(c(c1S(=O)(=O)N2CCOCC2)c3ccccc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J06 compound treatment 0.218 0.00559 0.14 0.172 -0.0318 -1.5 -0.9634 -0.6378 3064825 Maybridge4_004076 CC(C)N(C(C)C)C(=O)c1ccc(cc1)c2ccccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J07 compound treatment 0.196 -0.0164 -0.41 0.186 -0.0178 -0.84 -0.8887 -0.9468 1125107 Maybridge4_004077 Clc1snnc1CN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J08 compound treatment 0.185 -0.0274 -0.69 0.168 -0.0358 -1.69 -1.6871 -0.9223 3179742 Maybridge4_004078 Clc1ccc(Sc2ccc(C#N)cn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J09 compound treatment 0.205 -0.00741 -0.19 0.18 -0.0238 -1.13 -0.9284 -0.8136 3179743 Maybridge4_004079 COc1cc(cc(OC)c1OC)C(=O)OC(Cc2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J10 compound treatment 0.199 -0.0134 -0.34 0.176 -0.0278 -1.31 -1.1694 -0.8612 1420510 Maybridge4_004080 NC(=S)c1nc(oc1N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J11 compound treatment 0.201 -0.0114 -0.29 0.195 -0.00881 -0.42 -0.4985 -0.9839 3064826 Maybridge4_004081 CCOC(=O)Cc1csc(n1)c2ncc(cc2Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J12 compound treatment 0.225 0.0126 0.32 0.2 -0.00381 -0.18 0.0977 0.267 1571322 Maybridge4_004082 CCN(CC)c1ccc(NC(=O)C2CCCCC2)c(n1)N(CC)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J13 compound treatment 0.199 -0.0134 -0.34 0.171 -0.0328 -1.55 -1.3365 -0.8418 3064827 Maybridge4_004083 CC(C)(C)Cc1nc(no1)C2(CC2)c3ccc(Cl)cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J14 compound treatment 0.275 0.0626 1.58 0.147 -0.0568 -2.69 -0.7801 -0.2502 3179744 Maybridge4_004084 CN(C)c1ccc(/C=C(\C#N)/S(=O)(=O)c2ccccc2)cc1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J15 compound treatment 0.212 -4.06E-4 -0.01 0.163 -0.0408 -1.93 -1.3715 -0.7109 1672501 Maybridge4_004085 O=C(NC(=O)N1CCCC1)C2CCN(CC2)c3cnc4ccccc4n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J16 compound treatment 0.264 0.0516 1.3 0.213 0.00919 0.43 1.2295 0.8943 3064828 Maybridge4_004086 CC(C)Cc1ccc(cc1)C(C)C(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J17 compound treatment 0.194 -0.0184 -0.47 0.2 -0.00381 -0.18 -0.4565 -0.9148 1716306 Maybridge4_004087 O=C(C1CCN(CC1)C(=O)c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J18 compound treatment 0.195 -0.0174 -0.44 0.174 -0.0298 -1.41 -1.3077 -0.8857 1727489 Maybridge4_004088 Cc1ccc(F)cc1N2CC(CC2=O)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J19 compound treatment 0.208 -0.00441 -0.11 0.201 -0.00281 -0.13 -0.1728 -0.9961 3179745 Maybridge4_004089 Clc1ccc(/C=C/2\COC/C(=C\c3ccc(Cl)cc3)/C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J20 compound treatment 0.21 -0.00241 -0.06 0.192 -0.0118 -0.56 -0.4379 -0.7795 1700558 Maybridge4_004090 CC(C)(C)c1ccc(cc1)C(=O)N2CCC(CC2)c3nc(no3)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J21 compound treatment 0.245 0.0326 0.82 0.252 0.0482 2.28 2.1935 0.9055 3064829 Maybridge4_004091 Fc1ccc(NC(=O)Cc2cc(F)cc(F)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J22 compound treatment 0.163 -0.0494 -1.25 0.155 -0.0488 -2.31 -2.5149 -0.9585 3064830 Maybridge4_004092 CC(C)(C)c1nnc(o1)c2cccc(NS(=O)(=O)c3ccc(s3)c4ccon4)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J23 mock treatment 0.204 -0.00841 -0.21 0.198 -0.00581 -0.27 -0.3446 -0.9919 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 J24 mock treatment 0.206 -0.00641 -0.16 0.202 -0.00181 -0.09 -0.1751 -0.9557 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K01 compound treatment 0.217 0.00459 0.12 0.205 0.00119 0.06 0.1218 0.9444 3179746 Maybridge4_004093 Clc1ccc(cc1)S(=O)(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K02 compound treatment 0.205 -0.00741 -0.19 0.192 -0.0118 -0.56 -0.5273 -0.8952 3179747 Maybridge4_004094 FC(F)(F)c1ccc(cc1)C(=O)Nc2cccc(c2)c3nnco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K03 compound treatment 0.216 0.00359 0.09 0.197 -0.00681 -0.32 -0.1635 -0.4885 3064831 Maybridge4_004095 O=S(=O)(NCC1COc2ccccc2O1)c3ccc(nc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K04 compound treatment 0.249 0.0366 0.93 0.237 0.0332 1.57 1.7636 0.9683 1348923 Maybridge4_004096 Cc1cc(NC(=O)CCOc2ccc(F)cc2)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K05 compound treatment 0.212 -4.06E-4 -0.01 0.184 -0.0198 -0.94 -0.6695 -0.7148 3179748 Maybridge4_004097 Cc1cc(c(C)o1)S(=O)(=O)NCC2CCN(CC2)C(=O)OC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K06 compound treatment 0.215 0.00259 0.07 0.194 -0.00981 -0.46 -0.2816 -0.6012 1281685 Maybridge4_004098 NC(=O)c1cnc2SCCn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K07 compound treatment 0.213 5.94E-4 0.02 0.18 -0.0238 -1.13 -0.7854 -0.6976 3064832 Maybridge4_004099 COc1ccc(cc1)C(=O)NCc2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K08 compound treatment 0.239 0.0266 0.67 0.202 -0.00181 -0.09 0.4148 0.612 3179749 Maybridge4_004100 CC(C)(C)c1csc(n1)c2sccc2CS(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K09 compound treatment 0.266 0.0536 1.36 0.255 0.0512 2.42 2.6692 0.9624 3179750 Maybridge4_004101 COc1ccccc1CC(=O)NCc2nn(nc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K10 compound treatment 0.19 -0.0224 -0.57 0.163 -0.0408 -1.93 -1.7648 -0.8777 3064834 Maybridge4_004102 FC(F)(F)c1ccc(SCCS(=O)(=O)CCSc2ccc(cn2)C(F)(F)F)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K11 compound treatment 0.211 -0.00141 -0.04 0.197 -0.00681 -0.32 -0.2529 -0.7804 3179751 Maybridge4_004103 Cc1noc(C)c1S(=O)(=O)NCc2nn(nc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K12 compound treatment 0.208 -0.00441 -0.11 0.198 -0.00581 -0.27 -0.2731 -0.921 3064714 Maybridge4_004104 OC(=O)c1ncoc1c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K13 compound treatment 0.217 0.00459 0.12 0.178 -0.0258 -1.22 -0.7807 -0.6369 1121050 Maybridge4_004105 CCOC(=O)c1c(NC(=O)C)nc(SC)n1Cc2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K14 compound treatment 0.262 0.0496 1.25 0.252 0.0482 2.28 2.4974 0.9604 3179752 Maybridge4_004106 FC(F)(F)c1ccc(SC(=O)/C(=C\c2cccs2)/c3ccsc3)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K15 compound treatment 0.203 -0.00941 -0.24 0.174 -0.0298 -1.41 -1.1647 -0.8149 3064716 Maybridge4_004107 CCOC(=O)c1n[nH]c(=S)[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K16 compound treatment 0.221 0.00859 0.22 0.203 -8.12E-4 -0.04 0.1265 0.5732 3179753 Maybridge4_004108 COC(=O)c1nn(c2ccccc2)c3oc(=O)cc(C)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K17 compound treatment 0.196 -0.0164 -0.41 0.189 -0.0148 -0.7 -0.7884 -0.9688 3064717 Maybridge4_004109 CC(C)(C)S(=O)(=O)/C(=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K18 compound treatment 0.207 -0.00541 -0.14 0.195 -0.00881 -0.42 -0.3912 -0.8923 3179754 Maybridge4_004110 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)c4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K19 compound treatment 0.146 -0.0664 -1.68 0.14 -0.0638 -3.02 -3.3203 -0.9617 3064769 Maybridge4_004111 CC1=NN(C(=O)C1)c2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K20 compound treatment 0.248 0.0356 0.9 0.235 0.0312 1.47 1.6788 0.972 1351476 Maybridge4_004112 Fc1ccccc1NC(=O)NCc2sccc2COc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K21 compound treatment 0.207 -0.00541 -0.14 0.182 -0.0218 -1.03 -0.8258 -0.7939 3064771 Maybridge4_004113 CCCC1N(CCc2sccc12)C(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K22 compound treatment 0.195 -0.0174 -0.44 0.189 -0.0148 -0.7 -0.8063 -0.9749 3179755 Maybridge4_004114 COc1cc(/C=C(\NC(=O)C)/C(=O)O)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K23 mock treatment 0.2 -0.0124 -0.31 0.19 -0.0138 -0.65 -0.6835 -0.9436 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 K24 mock treatment 0.213 5.94E-4 0.02 0.208 0.00419 0.2 0.1506 0.7586 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L01 compound treatment 0.265 0.0526 1.33 0.245 0.0412 1.95 2.317 0.9827 3064772 Maybridge4_004115 FC(F)(F)c1sc(cc1c2ccccc2)C(=O)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L02 compound treatment 0.201 -0.0114 -0.29 0.197 -0.00681 -0.32 -0.4316 -0.9985 3179756 Maybridge4_004116 NC(=S)c1ccc(s1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L03 compound treatment 0.232 0.0196 0.5 0.209 0.00519 0.25 0.5237 0.9474 3179757 Maybridge4_004117 COc1ccc(SCc2nsc(Sc3ccc(OC)cc3)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L04 compound treatment 0.218 0.00559 0.14 0.205 0.00119 0.06 0.1397 0.9181 3064773 Maybridge4_004118 OC(=O)c1c-2c(CSc3ccc(Cl)cc32)nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L05 compound treatment 0.218 0.00559 0.14 0.19 -0.0138 -0.65 -0.3617 -0.5414 3179758 Maybridge4_004119 CSC(=N)Nc1csc(c1c2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L06 compound treatment 0.185 -0.0274 -0.69 0.171 -0.0328 -1.55 -1.5868 -0.934 3179759 Maybridge4_004120 O=C/1Nc2ccccc2\C1=C/c3ccccc3N4CCN(Cc5ccccc5)CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L07 compound treatment 0.203 -0.00941 -0.24 0.201 -0.00281 -0.13 -0.2622 -0.9623 3064774 Maybridge4_004121 NC(=S)c1cc(c(s1)C(F)(F)F)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L08 compound treatment 0.215 0.00259 0.07 0.196 -0.00781 -0.37 -0.2148 -0.5726 3064775 Maybridge4_004122 CCOC(=O)Cc1c(C#N)c(N)sc1C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L09 compound treatment 0.206 -0.00641 -0.16 0.212 0.00819 0.39 0.1592 0.3793 3179760 Maybridge4_004123 FC(F)(F)C(Cc1ccccc1)OC(=O)c2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L10 compound treatment 0.233 0.0206 0.52 0.218 0.0142 0.67 0.8424 0.9922 3064776 Maybridge4_004124 CC(C)(C)c1ccc(s1)C(=O)Nc2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L11 compound treatment 0.229 0.0166 0.42 0.177 -0.0268 -1.27 -0.5996 -0.4491 3178169 Maybridge4_004125 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=O)CSc4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L12 compound treatment 0.243 0.0306 0.77 0.208 0.00419 0.2 0.6869 0.8603 3178170 Maybridge4_004126 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)c4cccs4)cn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L13 compound treatment 0.214 0.00159 0.04 0.188 -0.0158 -0.75 -0.5001 -0.668 3064777 Maybridge4_004127 FC(F)(F)c1ccnc(c1)c2ccc(s2)S(=O)(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L14 compound treatment 0.232 0.0196 0.5 0.216 0.0122 0.58 0.7577 0.9972 3064778 Maybridge4_004128 CC1(C)OC(=O)C(=Cc2cccn2c3ccc(cc3)C(F)(F)F)C(=O)O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L15 compound treatment 0.216 0.00359 0.09 0.204 1.87E-4 0.01 0.0705 0.7724 3178171 Maybridge4_004129 Cc1onc(c1NC(=O)OCCOc2cc(ccn2)C(F)(F)F)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L16 compound treatment 0.258 0.0456 1.15 0.206 0.00219 0.1 0.8882 0.7675 3178172 Maybridge4_004130 CC(C)Cc1ccc(cc1)C(C)C(=O)N2CCN(CC2)c3ccc(cn3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L17 compound treatment 0.295 0.0826 2.09 0.222 0.0182 0.86 2.0845 0.9231 1466123 Maybridge4_004131 Clc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L18 compound treatment 0.246 0.0336 0.85 0.257 0.0532 2.51 2.3785 0.8962 3178173 Maybridge4_004132 CS(=O)(=O)/C(=C/c1cccn1c2ccc(OC(F)(F)F)cc2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L19 compound treatment 0.204 -0.00841 -0.21 0.203 -8.12E-4 -0.04 -0.1774 -0.8216 3064779 Maybridge4_004133 Clc1ccc(C(=O)n2cc3COCCc3n2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L20 compound treatment 0.207 -0.00541 -0.14 0.216 0.0122 0.58 0.3107 0.5248 3178174 Maybridge4_004134 CC(C)(C)c1cc(n(n1)c2ccc(cc2)C(=O)NN)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L21 compound treatment 0.216 0.00359 0.09 0.208 0.00419 0.2 0.2042 0.9376 3064780 Maybridge4_004135 OC(=O)CCc1ccc(Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L22 compound treatment 0.184 -0.0284 -0.72 0.177 -0.0268 -1.27 -1.4041 -0.9638 1339700 Maybridge4_004136 Cc1onc(c1c2nc(CSc3nc4ccccc4[nH]3)no2)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L23 mock treatment 0.209 -0.00341 -0.09 0.204 1.87E-4 0.01 -0.0546 -0.631 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 L24 mock treatment 0.223 0.0106 0.27 0.213 0.00919 0.43 0.4965 0.973 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M01 compound treatment 0.232 0.0196 0.5 0.216 0.0122 0.58 0.7577 0.9972 3178175 Maybridge4_004137 CCc1ccc(cc1)S(=O)(=O)NC2CCCCNC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M02 compound treatment 0.108 -0.104 -2.64 0.12 -0.0838 -3.96 -4.6682 -0.9805 3064835 Maybridge4_004138 CC/1Sc2ccc(Cl)cc2C(=O)\C1=C\N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M03 compound treatment 0.215 0.00259 0.07 0.191 -0.0128 -0.61 -0.3819 -0.6269 3178176 Maybridge4_004139 O=S(=O)(N(Cc1ccccn1)Cc2ccccn2)c3ccc(nc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M04 compound treatment 0.208 -0.00441 -0.11 0.191 -0.0128 -0.61 -0.5071 -0.8234 3064836 Maybridge4_004140 Cn1cnnc1SCc2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M05 compound treatment 0.216 0.00359 0.09 0.191 -0.0128 -0.61 -0.364 -0.5944 3178177 Maybridge4_004141 O=C(N1CCCCCC1)c2ccc(nc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M06 compound treatment 0.221 0.00859 0.22 0.189 -0.0148 -0.7 -0.3415 -0.4658 3064837 Maybridge4_004142 COC(=O)c1cc(C)cc(=O)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M07 compound treatment 0.213 5.94E-4 0.02 0.195 -0.00881 -0.42 -0.284 -0.6812 3064839 Maybridge4_004143 Fc1ccc(cc1F)S(=O)(=O)NCc2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M08 compound treatment 0.209 -0.00341 -0.09 0.213 0.00919 0.43 0.2462 0.5561 1167482 Maybridge4_004144 Cc1nc(C)c(o1)c2ccnc(n2)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M09 compound treatment 0.196 -0.0164 -0.41 0.185 -0.0188 -0.89 -0.9222 -0.9397 3178178 Maybridge4_004145 CN(C)c1ccc(cc1)C(=O)NCc2nn(nc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M10 compound treatment 0.233 0.0206 0.52 0.225 0.0212 1.0 1.0764 0.9535 1335790 Maybridge4_004146 CN(C)c1c(F)cc(cc1F)C(=O)NC(=O)NCc2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M11 compound treatment 0.206 -0.00641 -0.16 0.202 -0.00181 -0.09 -0.1751 -0.9557 3178179 Maybridge4_004147 COc1ccc(OC)c(c1)S(=O)(=O)NCc2nn(nc2C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M12 compound treatment 0.223 0.0106 0.27 0.228 0.0242 1.14 0.9979 0.8497 3064841 Maybridge4_004148 CN(C)c1c(/C=C(/C#N)\S(=O)(=O)C)cc(/C=C(/C#N)\S(=O)(=O)C)c(N(C)C)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M13 compound treatment 0.214 0.00159 0.04 0.189 -0.0148 -0.7 -0.4666 -0.6653 3178180 Maybridge4_004149 CSc1nsc(SC)c1C(=O)NC(=O)N2CCSCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M14 compound treatment 0.21 -0.00241 -0.06 0.208 0.00419 0.2 0.097 0.4682 1166894 Maybridge4_004150 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)N3CCSCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M15 compound treatment 0.237 0.0246 0.62 0.186 -0.0178 -0.84 -0.1557 -0.1488 3064844 Maybridge4_004151 COC(=O)c1sc(cc1CS(=O)(=O)c2cc(C)c(Cl)cc2C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M16 compound treatment 0.22 0.00759 0.19 0.187 -0.0168 -0.79 -0.4262 -0.5213 3178181 Maybridge4_004152 Sc1nccc(n1)c2ccc(s2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M17 compound treatment 0.244 0.0316 0.8 0.214 0.0102 0.48 0.9054 0.9707 1462127 Maybridge4_004153 Fc1ccc(C(=O)Nc2ccc(cc2)c3cnco3)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M18 compound treatment 0.24 0.0276 0.7 0.197 -0.00681 -0.32 0.2656 0.3456 3178182 Maybridge4_004154 Cc1ccccc1C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M19 compound treatment 0.203 -0.00941 -0.24 0.204 1.87E-4 0.01 -0.1619 -0.6803 1245747 Maybridge4_004155 Clc1ccc(cc1)C2=NCCc3sccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M20 compound treatment 0.236 0.0236 0.6 0.189 -0.0148 -0.7 -0.0733 -0.0797 3178183 Maybridge4_004156 Clc1ccc(OCc2ccsc2Cn3cccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M21 compound treatment 0.209 -0.00341 -0.09 0.183 -0.0208 -0.98 -0.7566 -0.7661 1431141 Maybridge4_004157 CCCC1N(CCc2sccc12)C(=O)c3cc(OC)cc(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M22 compound treatment 0.23 0.0176 0.44 0.228 0.0242 1.14 1.1231 0.9154 3178184 Maybridge4_004158 Clc1ccc(SC(=O)c2ccc(s2)c3cccs3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M23 mock treatment 0.204 -0.00841 -0.21 0.188 -0.0158 -0.75 -0.6789 -0.8735 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 M24 mock treatment 0.214 0.00159 0.04 0.199 -0.00481 -0.23 -0.1324 -0.5729 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N01 compound treatment 0.221 0.00859 0.22 0.206 0.00219 0.1 0.2268 0.9424 3064890 Maybridge4_004159 C/C(=N\O)/c1cc(c(s1)C(F)(F)F)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N02 compound treatment 0.281 0.0686 1.73 0.263 0.0592 2.8 3.2048 0.9735 3178185 Maybridge4_004160 CC(C)(C)c1csc(n1)c2ccc(s2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N03 compound treatment 0.234 0.0216 0.55 0.234 0.0302 1.43 1.3951 0.9131 3064891 Maybridge4_004161 FC(F)(F)c1sc(COC(=O)Nc2ccccc2)cc1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N04 compound treatment 0.171 -0.0414 -1.05 0.173 -0.0308 -1.46 -1.7702 -0.9869 3178186 Maybridge4_004162 FC(F)(F)c1ccc(Cl)c(c1)c2ccc(o2)C(C3C(=O)CCCC3=O)C4C(=O)CCCC4=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N05 compound treatment 0.222 0.00959 0.24 0.181 -0.0228 -1.08 -0.591 -0.5347 3064893 Maybridge4_004163 COc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N06 compound treatment 0.24 0.0276 0.7 0.214 0.0102 0.48 0.8339 0.9836 3178187 Maybridge4_004164 Cc1noc(C)c1C(=O)n2cc3CSc4ccc(F)cc4-c3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N07 compound treatment 0.216 0.00359 0.09 0.203 -8.12E-4 -0.04 0.0371 0.376 3064894 Maybridge4_004165 FC(F)(F)/C(=C(\C#N)/c1ccccc1)/Oc2ccc(C#N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N08 compound treatment 0.239 0.0266 0.67 0.226 0.0222 1.05 1.2171 0.9769 3178188 Maybridge4_004166 Cc1oc(N)c(c1C)S(=O)(=O)/C(=C/c2cc(Cl)cc(Cl)c2)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N09 compound treatment 0.235 0.0226 0.57 0.213 0.00919 0.43 0.711 0.9909 3178189 Maybridge4_004167 CCOC(=O)c1ccc2C(=O)/C(=C/c3ccc(Cl)cc3Cl)/CCc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N10 compound treatment 0.217 0.00459 0.12 0.195 -0.00881 -0.42 -0.2125 -0.4912 1967416 Maybridge4_004168 OC(=O)CCC(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N11 compound treatment 0.221 0.00859 0.22 0.183 -0.0208 -0.98 -0.5421 -0.538 3064896 Maybridge4_004169 Clc1ccc(SCc2csc(n2)c3ccsc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N12 compound treatment 0.22 0.00759 0.19 0.202 -0.00181 -0.09 0.0752 0.3575 3178190 Maybridge4_004170 FC(F)(F)c1ccc(nc1)N2CCN(CC2)c3ccc(NC(=O)/C=C/c4ccccc4)cn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N13 compound treatment 0.218 0.00559 0.14 0.199 -0.00481 -0.23 -0.0609 -0.2272 3064897 Maybridge4_004171 CN(C)/C=N/C(=S)N1CCOCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N14 compound treatment 0.207 -0.00541 -0.14 0.203 -8.12E-4 -0.04 -0.1238 -0.872 3178191 Maybridge4_004172 OC(=O)C1C(C2CC1C=C2)C(=O)N3CCc4c([nH]c5ccccc45)C3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N15 compound treatment 0.226 0.0136 0.34 0.202 -0.00181 -0.09 0.1824 0.5151 1192815 Maybridge4_004173 O=C(NC(=S)Nc1ccncc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N16 compound treatment 0.212 -4.06E-4 -0.01 0.192 -0.0118 -0.56 -0.4021 -0.72 3064898 Maybridge4_004174 CS(=O)(=O)N1CCN(CC1)c2ncccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N17 compound treatment 0.232 0.0196 0.5 0.163 -0.0408 -1.93 -1.014 -0.509 1131475 Maybridge4_004175 Clc1ccc(NC(=O)N2CCC(CC2)C(=O)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N18 compound treatment 0.204 -0.00841 -0.21 0.191 -0.0128 -0.61 -0.5786 -0.9013 1346023 Maybridge4_004176 Cc1ccc(cc1)S(=O)(=O)NC(=O)Oc2ccc(cc2)c3csnn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N19 compound treatment 0.209 -0.00341 -0.09 0.199 -0.00481 -0.23 -0.2218 -0.9116 3178192 Maybridge4_004177 S=C(SCc1ncon1)N2CCSCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N20 compound treatment 0.257 0.0446 1.13 0.232 0.0282 1.33 1.7395 0.9965 3178193 Maybridge4_004178 Cc1ccc(C)n1CCSCc2c(C)cc(C)cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N21 compound treatment 0.209 -0.00341 -0.09 0.204 1.87E-4 0.01 -0.0546 -0.631 1202142 Maybridge4_004179 CCOC(=O)c1c(C)nn(c1C)c2ncccc2NC(=O)CCC(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N22 compound treatment 0.203 -0.00941 -0.24 0.182 -0.0218 -1.03 -0.8973 -0.8479 1591050 Maybridge4_004180 CCOC(=O)c1[nH]c2ccc(cc2c1CCC(=O)O)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N23 mock treatment 0.211 -0.00141 -0.04 0.187 -0.0168 -0.79 -0.5871 -0.738 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 N24 mock treatment 0.217 0.00459 0.12 0.223 0.0192 0.91 0.7235 0.7912 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O01 compound treatment 0.252 0.0396 1.0 0.211 0.00719 0.34 0.9481 0.8969 3178270 Maybridge4_004181 COc1cc2CCN(Cc2cc1OC)C(=O)c3sc(nc3C)c4cnccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O02 compound treatment 0.219 0.00659 0.17 0.214 0.0102 0.48 0.4584 0.8995 1317839 Maybridge4_004182 CC(C)(C)c1ccc(s1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O03 compound treatment 0.232 0.0196 0.5 0.227 0.0232 1.1 1.1254 0.9356 3064900 Maybridge4_004183 COc1ccc(cc1)n2ncc(C(=O)Nc3ccc4nccnc4c3)c2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O04 compound treatment 0.215 0.00259 0.07 0.213 0.00919 0.43 0.3535 0.8047 3178271 Maybridge4_004184 N/C(=N/O)/c1cnc2SCCn2c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O05 compound treatment 0.228 0.0156 0.39 0.208 0.00419 0.2 0.4188 0.9492 3178272 Maybridge4_004185 O=C(N1CCSCC1)c2ccc(nc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O06 compound treatment 0.219 0.00659 0.17 0.227 0.0232 1.1 0.893 0.8054 3064901 Maybridge4_004186 NC(=S)c1ccc(cc1Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O07 compound treatment 0.253 0.0406 1.03 0.216 0.0122 0.58 1.1331 0.9627 3178273 Maybridge4_004187 O=S(=O)(NCc1ccc(cc1)c2cccs2)c3ccc(nc3)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O08 compound treatment 0.356 0.144 3.63 0.331 0.127 6.01 6.8186 0.9708 3064932 Maybridge4_004188 CN(C)c1ccc(/C=C(\C#N)/S(=O)(=O)C)c(F)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O09 compound treatment 0.214 0.00159 0.04 0.2 -0.00381 -0.18 -0.0989 -0.5358 3178274 Maybridge4_004189 Cc1nn(nc1CNC(=O)c2cccs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O10 compound treatment 0.218 0.00559 0.14 0.201 -0.00281 -0.13 0.006 0.0309 3178275 Maybridge4_004190 CN(C)c1c(F)cc(cc1F)C(=O)NC(=O)NC2=NCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O11 compound treatment 0.207 -0.00541 -0.14 0.195 -0.00881 -0.42 -0.3912 -0.8923 3064933 Maybridge4_004191 Cc1noc(C)c1NC(=O)NCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O12 compound treatment 0.2 -0.0124 -0.31 0.208 0.00419 0.2 -0.0818 -0.2206 3064934 Maybridge4_004192 NNC(=O)c1cc2sccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O13 compound treatment 0.251 0.0386 0.98 0.178 -0.0258 -1.22 -0.1729 -0.1106 3178276 Maybridge4_004193 CSc1nsc(SC)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O14 compound treatment 0.217 0.00459 0.12 0.219 0.0152 0.72 0.5898 0.811 1408005 Maybridge4_004194 COC(=O)c1c(C)nc(C)c(C(=O)OC)c1c2csc(c2)S(=O)(=O)Nc3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O15 compound treatment 0.218 0.00559 0.14 0.211 0.00719 0.34 0.3403 0.9245 3064936 Maybridge4_004195 COC(=O)c1sc(cc1CS(=O)(=O)c2ccccn2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O16 compound treatment 0.34 0.128 3.23 0.254 0.0502 2.37 3.9587 0.9886 3178277 Maybridge4_004196 COc1ccc(cc1OC)S(=O)(=O)n2nccc2c3ccc(s3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O17 compound treatment 0.279 0.0666 1.68 0.263 0.0592 2.8 3.169 0.9705 3064939 Maybridge4_004197 Clc1ccc(NC(=S)Nc2ccc(cc2)c3csnn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O18 compound treatment 0.269 0.0566 1.43 0.266 0.0622 2.94 3.0905 0.9453 3178278 Maybridge4_004198 Clc1cccc(Cl)c1C(=O)NCc2ccc(s2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O19 compound treatment 0.205 -0.00741 -0.19 0.2 -0.00381 -0.18 -0.2598 -0.9998 3064941 Maybridge4_004199 CNC(=S)N1CCc2sccc2C1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O20 compound treatment 0.212 -4.06E-4 -0.01 0.237 0.0332 1.57 1.1021 0.7025 3178279 Maybridge4_004200 CS/C(=N\C#N)/NCc1sccc1COc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O21 compound treatment 0.204 -0.00841 -0.21 0.2 -0.00381 -0.18 -0.2777 -0.9966 1659450 Maybridge4_004201 O=C(NC(=O)c1ccc(cc1)c2csnn2)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O22 compound treatment 0.267 0.0546 1.38 0.246 0.0422 1.99 2.3862 0.9838 3178280 Maybridge4_004202 CN(C)/C=N\C(=S)c1sccc1CSc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O23 mock treatment 0.203 -0.00941 -0.24 0.199 -0.00481 -0.23 -0.329 -0.9998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 O24 mock treatment 0.239 0.0266 0.67 0.222 0.0182 0.86 1.0834 0.9926 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P01 compound treatment 0.272 0.0596 1.51 0.236 0.0322 1.52 2.1413 1.0 1411380 Maybridge4_004203 COC(=O)c1cc(=O)n2ccccc2c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P02 compound treatment 0.229 0.0166 0.42 0.235 0.0312 1.47 1.3392 0.8736 3178281 Maybridge4_004204 CN(C)/C=N/C(=S)c1ccc(s1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P03 compound treatment 0.248 0.0356 0.9 0.247 0.0432 2.04 2.08 0.9322 3178282 Maybridge4_004205 CCOC(=O)c1c(CS(=O)(=O)Cc2ccc(Cl)cc2)oc3c(F)c(F)c(F)c(F)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P04 compound treatment 0.218 0.00559 0.14 0.21 0.00619 0.29 0.3068 0.9444 1195874 Maybridge4_004206 COc1ccc(CN(Cc2cc(OC)c(OC)c(OC)c2)C(=O)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P05 compound treatment 0.225 0.0126 0.32 0.226 0.0222 1.05 0.9668 0.882 3178283 Maybridge4_004207 COC(=O)c1sc(c(c1S(=O)(=O)NC(C)(C)C)c2ccccc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P06 compound treatment 0.176 -0.0364 -0.92 0.173 -0.0308 -1.46 -1.6808 -0.9755 3064943 Maybridge4_004208 OC1=C(C(=O)c2ccccc12)c3cc(Cl)cc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P07 compound treatment 0.219 0.00659 0.17 0.165 -0.0388 -1.83 -1.1795 -0.6402 3064944 Maybridge4_004209 CSc1ccc(/C=C\2/C(=NN(C)C2=O)C)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P08 compound treatment 0.231 0.0186 0.47 0.222 0.0182 0.86 0.9404 0.9597 1179765 Maybridge4_004210 Cc1noc(C)c1NC(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P09 compound treatment 0.247 0.0346 0.87 0.228 0.0242 1.14 1.427 0.9912 3064945 Maybridge4_004211 FC(F)(F)Oc1ccc(NC(=O)C=C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P10 compound treatment 0.221 0.00859 0.22 0.226 0.0222 1.05 0.8953 0.8358 3178284 Maybridge4_004212 CC(C)(C)SCc1cccc(c1)C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P11 compound treatment 0.223 0.0106 0.27 0.239 0.0352 1.66 1.3656 0.8105 3178285 Maybridge4_004213 OC(=O)c1cccnc1C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P12 compound treatment 0.23 0.0176 0.44 0.229 0.0252 1.19 1.1565 0.9099 3178286 Maybridge4_004214 O/N=C/c1ccc(Cl)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P13 compound treatment 0.236 0.0236 0.6 0.224 0.0202 0.95 1.0966 0.9744 3178287 Maybridge4_004215 CC(C)(C)NC(=O)N1CCN(CC1)c2cc(ccn2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P14 compound treatment 0.239 0.0266 0.67 0.227 0.0232 1.1 1.2505 0.9725 3064989 Maybridge4_004216 FC(F)(F)C1N(CCc2c1[nH]c3ccccc23)C(=S)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P15 compound treatment 0.247 0.0346 0.87 0.231 0.0272 1.29 1.5273 0.9824 3178288 Maybridge4_004217 CN(C(=S)NC(=O)c1ccccc1)c2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P16 compound treatment 0.234 0.0216 0.55 0.222 0.0182 0.86 0.994 0.976 3064991 Maybridge4_004218 FC(F)(F)c1ccc(nc1)N2CCN(CC2)C(=O)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P17 compound treatment 0.248 0.0356 0.9 0.25 0.0462 2.18 2.1803 0.9232 3178289 Maybridge4_004219 Cc1cc(C)n(n1)c2ccc(cc2)n3cccc3/C=C(/C#N)\S(=O)(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P18 compound treatment 0.255 0.0426 1.08 0.206 0.00219 0.1 0.8346 0.7715 3178290 Maybridge4_004220 OC(=O)CCCC(=O)Nc1ccccc1SCc2noc(n2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P19 compound treatment 0.256 0.0436 1.1 0.244 0.0402 1.9 2.1227 0.9665 1467411 Maybridge4_004221 Fc1ccc(CSC(=S)N2CCN(CC2)C(=S)SCc3ccc(F)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P20 compound treatment 0.211 -0.00141 -0.04 0.228 0.0242 1.14 0.7834 0.6848 3064993 Maybridge4_004222 CC(C)n1nc(cc1C(C)(C)C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P21 compound treatment 0.238 0.0256 0.65 0.223 0.0192 0.91 1.0989 0.9863 3178291 Maybridge4_004223 Cn1nc(c(c1N2C(=O)C3C4CC(C=C4)C3C2=O)c5ccccc5)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P22 compound treatment 0.235 0.0226 0.57 0.216 0.0122 0.58 0.8113 1.0 3178292 Maybridge4_004224 COC(=O)c1cc(/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)cn1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P23 mock treatment 0.236 0.0236 0.6 0.224 0.0202 0.95 1.0966 0.9744 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2060 P24 mock treatment 0.229 0.0166 0.42 0.225 0.0212 1.0 1.0049 0.9254 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A01 compound treatment 0.284 0.0405 1.02 0.266 0.0615 2.91 2.7809 0.9018 1382867 Maybridge4_004225 C1Oc2ccc(cc2O1)C3Nc4ccccc4S3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A02 compound treatment 0.261 0.0175 0.44 0.236 0.0315 1.49 1.3669 0.8791 3064994 Maybridge4_004226 CN(C)C(=O)Oc1nnc(SCc2ccc(C)cc2)n1c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A03 compound treatment 0.294 0.0505 1.28 0.248 0.0435 2.06 2.358 0.9736 1421127 Maybridge4_004227 Cc1c(cc(c2ccccc2)n1c3ccccc3)C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A04 compound treatment 0.251 0.0075 0.19 0.213 0.00853 0.4 0.4193 0.9407 3178293 Maybridge4_004228 CC(C)Sc1nnc(OC(=O)N(C)C)n1c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A05 compound treatment 0.282 0.0385 0.97 0.236 0.0315 1.49 1.7424 0.9787 1234864 Maybridge4_004229 N#Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C4SCCS4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A06 compound treatment 0.259 0.0155 0.39 0.223 0.0185 0.88 0.8966 0.9342 3178294 Maybridge4_004230 CSc1nnc(O)c2cc(C)nn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A07 compound treatment 0.263 0.0195 0.49 0.205 5.33E-4 0.03 0.3664 0.7423 3064995 Maybridge4_004231 Cc1ccc(cc1)c2csc(COC(=O)C(C)(C)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A08 compound treatment 0.229 -0.0145 -0.37 0.221 0.0165 0.78 0.2934 0.3399 3178295 Maybridge4_004232 Fc1ccc(Cn2ccnc2c3ccc(cc3)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A09 compound treatment 0.259 0.0155 0.39 0.219 0.0145 0.69 0.7629 0.9646 3064997 Maybridge4_004233 CCn1nc(C)c(Br)c1c2nc(no2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A10 compound treatment 0.262 0.0185 0.47 0.224 0.0195 0.92 0.9837 0.9503 3178296 Maybridge4_004234 Cc1nc(C)c(s1)c2nnc(S)n2c3ccccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A11 compound treatment 0.252 0.0085 0.21 0.242 0.0375 1.77 1.4066 0.787 1124397 Maybridge4_004235 Cc1oc(cc1c2cc(N)n(n2)c3ccc(cc3)S(=O)(=O)N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A12 compound treatment 0.26 0.0165 0.42 0.211 0.00653 0.31 0.5134 0.9891 3064998 Maybridge4_004236 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A13 compound treatment 0.247 0.0035 0.09 0.207 0.00253 0.12 0.1473 0.9889 3178384 Maybridge4_004237 Cc1n(CCSCc2c(F)cccc2Cl)c(c3ccccc3)c4cn[nH]c(=O)c14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A14 compound treatment 0.245 0.0015 0.04 0.216 0.0115 0.55 0.4123 0.7545 1628717 Maybridge4_004238 NNC(=O)c1csc(Cc2c(Cl)cccc2Cl)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A15 compound treatment 0.26 0.0165 0.42 0.216 0.0115 0.55 0.6805 0.9913 3064999 Maybridge4_004239 CCN(CC)c1cnn(c2ccc(cc2)C(F)(F)F)c(=O)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A16 compound treatment 0.242 -0.0015 -0.04 0.215 0.0105 0.5 0.3253 0.6514 1426168 Maybridge4_004240 NNC(=O)c1csc(COc2cc(Cl)cc(Cl)c2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A17 compound treatment 0.247 0.0035 0.09 0.206 0.00153 0.07 0.1138 0.9951 1381395 Maybridge4_004241 COC(=O)c1ccc(o1)S(=O)(=O)NCc2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A18 compound treatment 0.258 0.0145 0.37 0.222 0.0175 0.83 0.8453 0.9327 3065000 Maybridge4_004242 CC(C)n1c(S)nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A19 compound treatment 0.263 0.0195 0.49 0.21 0.00553 0.26 0.5336 0.956 3065124 Maybridge4_004243 CC(C)(C)c1nnc(S)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A20 compound treatment 0.298 0.0545 1.38 0.255 0.0505 2.39 2.6635 0.9658 1241496 Maybridge4_004244 CC(C)(C)c1ccc(cc1)c2noc(CCn3c(=O)oc4ccccc34)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A21 compound treatment 0.24 -0.0035 -0.09 0.219 0.0145 0.69 0.4232 0.611 3178385 Maybridge4_004245 CC(Oc1ccc(Cl)cc1Cl)/C(=N/O)/N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A22 compound treatment 0.285 0.0415 1.05 0.222 0.0175 0.83 1.328 0.9932 3178386 Maybridge4_004246 Cc1cc(no1)c2nnc(o2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A23 mock treatment 0.271 0.0275 0.7 0.224 0.0195 0.92 1.1446 0.9902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 A24 mock treatment 0.279 0.0355 0.9 0.231 0.0265 1.25 1.5216 0.9865 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B01 compound treatment 0.317 0.0735 1.86 0.276 0.0715 3.38 3.7052 0.9602 3065125 Maybridge4_004247 Cc1nc(sc1C(=O)Sc2ccc(C)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B02 compound treatment 0.227 -0.0165 -0.42 0.205 5.33E-4 0.03 -0.2772 -0.6632 3178387 Maybridge4_004248 CCOC(=O)c1cc2c(NCc3ccc(Cl)cc3Cl)nccc2nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B03 compound treatment 0.233 -0.0105 -0.27 0.205 5.33E-4 0.03 -0.1699 -0.6371 3065126 Maybridge4_004249 NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B04 compound treatment 0.25 0.0065 0.16 0.229 0.0245 1.16 0.9363 0.7993 3178388 Maybridge4_004250 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B05 compound treatment 0.231 -0.0125 -0.32 0.213 0.00853 0.4 0.0618 0.1205 1700962 Maybridge4_004251 COC(=O)c1c(C)nn(C(=O)c2ccc(C)cc2)c1c3cc(C)on3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B06 compound treatment 0.211 -0.0325 -0.82 0.205 5.33E-4 0.03 -0.5632 -0.6851 3178389 Maybridge4_004252 Cc1nc2ccccn2c1c3ccnc(S)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B07 compound treatment 0.235 -0.0085 -0.21 0.201 -0.00347 -0.16 -0.2678 -0.991 3065128 Maybridge4_004253 Cc1nc(cs1)c2c(C)onc2C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B08 compound treatment 0.226 -0.0175 -0.44 0.202 -0.00247 -0.12 -0.3953 -0.864 3178390 Maybridge4_004254 CC(O)c1cc(no1)c2ccc(Cl)cc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B09 compound treatment 0.226 -0.0175 -0.44 0.205 5.33E-4 0.03 -0.295 -0.6657 3065129 Maybridge4_004255 CN(C)/C=C/C(=O)c1csc(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B10 compound treatment 0.267 0.0235 0.59 0.259 0.0545 2.58 2.243 0.8478 3065175 Maybridge4_004256 Cc1onc(c1c2ccnn2C(=O)c3ccc(Cl)cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B11 compound treatment 0.24 -0.0035 -0.09 0.222 0.0175 0.83 0.5235 0.628 3178391 Maybridge4_004257 Cc1ccc(cc1)C(=O)Sc2ncc(cc2Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B12 compound treatment 0.221 -0.0225 -0.57 0.211 0.00653 0.31 -0.1839 -0.284 3065177 Maybridge4_004258 COC(OC)c1nc(SCC#N)c(C#N)cc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B13 compound treatment 0.232 -0.0115 -0.29 0.206 0.00153 0.07 -0.1543 -0.5151 3178392 Maybridge4_004259 Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc3nnc(n3C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B14 compound treatment 0.22 -0.0235 -0.59 0.201 -0.00347 -0.16 -0.536 -0.8697 3065178 Maybridge4_004260 Cc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B15 compound treatment 0.191 -0.0525 -1.33 0.18 -0.0245 -1.16 -1.7564 -0.9976 3178393 Maybridge4_004261 FC(F)(F)c1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B16 compound treatment 0.183 -0.0605 -1.53 0.178 -0.0265 -1.25 -1.9663 -0.995 3065180 Maybridge4_004262 Cc1noc2ncnc(SCC(=O)Nc3cc(Cl)cc(Cl)c3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B17 compound treatment 0.224 -0.0195 -0.49 0.201 -0.00347 -0.16 -0.4645 -0.8941 3178394 Maybridge4_004263 Cn1c(SCC(=O)c2ccccc2)nnc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B18 compound treatment 0.248 0.0045 0.11 0.212 0.00753 0.36 0.3323 0.8888 1443847 Maybridge4_004264 COc1ccc(cc1)c2csc(n2)c3c(C)noc3N(C(=O)C)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B19 compound treatment 0.214 -0.0295 -0.75 0.199 -0.00547 -0.26 -0.7101 -0.8996 3065181 Maybridge4_004265 COCc1nc(SCC(=O)OC)c(C#N)cc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B20 compound treatment 0.233 -0.0105 -0.27 0.21 0.00553 0.26 -0.0028 -0.0074 3178395 Maybridge4_004266 Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1c3ncc(cc3Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B21 compound treatment 0.219 -0.0245 -0.62 0.208 0.00353 0.17 -0.3199 -0.4986 3065182 Maybridge4_004267 Cc1ccc(CSc2cnc(C)nc2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B22 compound treatment 0.23 -0.0135 -0.34 0.212 0.00753 0.36 0.0105 0.0212 1614331 Maybridge4_004268 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(c1C#N)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B23 mock treatment 0.244 5.0E-4 0.01 0.196 -0.00847 -0.4 -0.2741 -0.6844 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 B24 mock treatment 0.273 0.0295 0.75 0.211 0.00653 0.31 0.7458 0.9238 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C01 compound treatment 0.254 0.0105 0.27 0.245 0.0405 1.92 1.5426 0.7975 3065184 Maybridge4_004269 COc1cc(/C=C(\C#N)/c2ccc(C)cc2)cc(OC)c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C02 compound treatment 0.261 0.0175 0.44 0.217 0.0125 0.59 0.7318 0.9897 1173149 Maybridge4_004270 CN(C)C(=O)n1c(SCc2ccccc2)nnc1c3ccc(cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C03 compound treatment 0.225 -0.0185 -0.47 0.203 -0.00147 -0.07 -0.3798 -0.8031 3065185 Maybridge4_004271 Cc1c(cc(c2ccccc2)n1CCSc3cc(nc4ccccc34)C(F)(F)F)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C04 compound treatment 0.216 -0.0275 -0.7 0.191 -0.0135 -0.64 -0.9418 -0.999 3178396 Maybridge4_004272 CN/C(=C(\C(=O)OC)/C(=O)c1ccc(Cl)cc1Cl)/C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C05 compound treatment 0.219 -0.0245 -0.62 0.193 -0.0115 -0.54 -0.8213 -0.9978 1218418 Maybridge4_004273 CCOC(=O)c1cc(n(c1C)c2ccc(cc2)N3CCOCC3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C06 compound treatment 0.211 -0.0325 -0.82 0.198 -0.00647 -0.31 -0.7972 -0.9093 3065186 Maybridge4_004274 CCOC(=O)c1cc(C)nn1C(=O)c2c(F)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C07 compound treatment 0.207 -0.0365 -0.92 0.196 -0.00847 -0.4 -0.9356 -0.9301 3178397 Maybridge4_004275 CCOC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C08 compound treatment 0.207 -0.0365 -0.92 0.202 -0.00247 -0.12 -0.735 -0.7902 3065189 Maybridge4_004276 C/N=c/1\scc(C)n1NC(=O)Nc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C09 compound treatment 0.216 -0.0275 -0.7 0.196 -0.00847 -0.4 -0.7747 -0.9656 1159039 Maybridge4_004277 CSCCn1c(C)c(cc1c2ccccc2)C(=O)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C10 compound treatment 0.224 -0.0195 -0.49 0.209 0.00453 0.21 -0.1971 -0.3666 3178398 Maybridge4_004278 CN(C)/C=N/c1sc(C)c(C)c1C(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C11 compound treatment 0.221 -0.0225 -0.57 0.209 0.00453 0.21 -0.2507 -0.4124 1508854 Maybridge4_004279 Cc1oc(cc1c2cc(N)n(n2)c3ccc(I)cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C12 compound treatment 0.202 -0.0415 -1.05 0.195 -0.00947 -0.45 -1.0584 -0.9278 3178399 Maybridge4_004280 FC(F)(F)c1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C13 compound treatment 0.222 -0.0215 -0.54 0.212 0.00753 0.36 -0.1326 -0.204 3065228 Maybridge4_004281 CCOC(=O)c1c(C)n(c(C)c1S(=O)(=O)Nc2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C14 compound treatment 0.215 -0.0285 -0.72 0.198 -0.00647 -0.31 -0.7257 -0.9271 1718696 Maybridge4_004282 NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C15 compound treatment 0.205 -0.0385 -0.97 0.199 -0.00547 -0.26 -0.871 -0.8649 3065230 Maybridge4_004283 Clc1ccc(OCc2nc(CSc3cccs3)no2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C16 compound treatment 0.218 -0.0255 -0.64 0.19 -0.0145 -0.68 -0.9395 -0.9996 3178400 Maybridge4_004284 CCOC(=O)c1csc(n1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C17 compound treatment 0.209 -0.0345 -0.87 0.195 -0.00947 -0.45 -0.9332 -0.9519 3178401 Maybridge4_004285 OC1(CC(=NN1)/C=C/c2ccc3OCOc3c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C18 compound treatment 0.207 -0.0365 -0.92 0.195 -0.00947 -0.45 -0.969 -0.9448 3065232 Maybridge4_004286 CCn1nc(C)cc1C(=O)Sc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C19 compound treatment 0.203 -0.0405 -1.02 0.2 -0.00447 -0.21 -0.8734 -0.8353 3065234 Maybridge4_004287 CC(C)(C)c1nnc(SCC=C)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C20 compound treatment 0.235 -0.0085 -0.21 0.213 0.00853 0.4 0.1333 0.2916 1140041 Maybridge4_004288 CCOC(=O)c1sc(nc1OCc2c(Cl)cccc2Cl)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C21 compound treatment 0.173 -0.0705 -1.78 0.176 -0.0285 -1.35 -2.2119 -0.9904 3065235 Maybridge4_004289 FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nc(S)n[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C22 compound treatment 0.213 -0.0305 -0.77 0.184 -0.0205 -0.97 -1.2294 -0.9937 3178402 Maybridge4_004290 Oc1nnc(SCc2nnc(o2)c3ccc(Cl)cc3)n1C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C23 mock treatment 0.219 -0.0245 -0.62 0.189 -0.0155 -0.73 -0.955 -0.9966 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 C24 mock treatment 0.261 0.0175 0.44 0.215 0.0105 0.5 0.665 0.9983 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D01 compound treatment 0.265 0.0215 0.54 0.22 0.0155 0.73 0.9036 0.989 3178403 Maybridge4_004291 Cc1nc(sc1C(=O)Sc2ccc(Cl)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D02 compound treatment 0.23 -0.0135 -0.34 0.205 5.33E-4 0.03 -0.2235 -0.6531 3065236 Maybridge4_004292 ON/C=N\c1nonc1c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D03 compound treatment 0.222 -0.0215 -0.54 0.201 -0.00347 -0.16 -0.5003 -0.8811 3178404 Maybridge4_004293 CC(C)(C)c1nnc(o1)c2ccc(Oc3cc(Cl)cc(Cl)c3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D04 compound treatment 0.228 -0.0155 -0.39 0.224 0.0195 0.92 0.3758 0.3747 1440627 Maybridge4_004294 CCOC(=O)c1c(C)noc1c2csc(Nc3c(C)cc(C)cc3C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D05 compound treatment 0.23 -0.0135 -0.34 0.223 0.0185 0.88 0.3782 0.4022 3178405 Maybridge4_004295 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)Nc3cccc(Cl)c3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D06 compound treatment 0.217 -0.0265 -0.67 0.201 -0.00347 -0.16 -0.5896 -0.8549 3065237 Maybridge4_004296 CCOC(=O)c1cc(on1)c2ccnn2S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D07 compound treatment 0.224 -0.0195 -0.49 0.207 0.00253 0.12 -0.2639 -0.5202 3178406 Maybridge4_004297 CC(C)(C)C(=O)CSc1nnc(o1)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D08 compound treatment 0.252 0.0085 0.21 0.229 0.0245 1.16 0.972 0.8241 1286523 Maybridge4_004298 Clc1cc(Cl)cc(OCc2nc(cs2)c3cc(no3)c4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D09 compound treatment 0.241 -0.0025 -0.06 0.217 0.0125 0.59 0.3743 0.6281 3178492 Maybridge4_004299 Cc1cc(no1)c2onc(C)c2C(=O)NC(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D10 compound treatment 0.238 -0.0055 -0.14 0.222 0.0175 0.83 0.4878 0.5804 3065285 Maybridge4_004300 Cc1onc(c1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D11 compound treatment 0.239 -0.0045 -0.11 0.213 0.00853 0.4 0.2048 0.4886 3178493 Maybridge4_004301 Cc1ccc(CSc2ncc(cc2Cl)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D12 compound treatment 0.213 -0.0305 -0.77 0.209 0.00453 0.21 -0.3937 -0.4919 3065286 Maybridge4_004302 Cc1onc(c1c2ccnc(S)n2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D13 compound treatment 0.228 -0.0155 -0.39 0.191 -0.0135 -0.64 -0.7273 -0.9728 3178494 Maybridge4_004303 Cc1cc(no1)C(=O)NN2C3CSC2CS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D14 compound treatment 0.211 -0.0325 -0.82 0.216 0.0115 0.55 -0.1955 -0.1982 3178495 Maybridge4_004304 CC(=O)Nc1nccc(n1)c2cc(no2)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D15 compound treatment 0.24 -0.0035 -0.09 0.228 0.0235 1.11 0.7241 0.6488 3065290 Maybridge4_004305 CN(C)C(=O)Oc1nc(nc(C)c1Oc2cccc(c2)C(F)(F)F)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D16 compound treatment 0.215 -0.0285 -0.72 0.206 0.00153 0.07 -0.4583 -0.6328 3178496 Maybridge4_004306 Cc1noc2ncnc(SCc3ccc(Cl)cc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D17 compound treatment 0.215 -0.0285 -0.72 0.206 0.00153 0.07 -0.4583 -0.6328 3065291 Maybridge4_004307 Cn1ccnc1SCC(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D18 compound treatment 0.196 -0.0475 -1.2 0.189 -0.0155 -0.73 -1.3662 -0.9717 1501067 Maybridge4_004308 CCOC(=O)c1cnc(COc2ccc(cc2)C(C)(C)C)nc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D19 compound treatment 0.197 -0.0465 -1.18 0.194 -0.0105 -0.49 -1.1812 -0.926 3065292 Maybridge4_004309 Cc1c(Sc2ccc(Cl)cc2)cnn1C(=O)Nc3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D20 compound treatment 0.216 -0.0275 -0.7 0.206 0.00153 0.07 -0.4404 -0.63 3178497 Maybridge4_004310 FC(F)(F)c1cnc(c2nnc(SCC#N)n2c3ccc(Cl)cc3)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D21 compound treatment 0.251 0.0075 0.19 0.235 0.0305 1.44 1.1547 0.7932 3178498 Maybridge4_004311 Cc1ccc(CSc2nc(C)c(Oc3cccc(c3)C(F)(F)F)c(=O)n2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D22 compound treatment 0.211 -0.0325 -0.82 0.205 5.33E-4 0.03 -0.5632 -0.6851 3065294 Maybridge4_004312 FC(F)(F)C1CCN(CC1)C(=O)Nc2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D23 mock treatment 0.215 -0.0285 -0.72 0.198 -0.00647 -0.31 -0.7257 -0.9271 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 D24 mock treatment 0.25 0.0065 0.16 0.207 0.00253 0.12 0.2009 0.9879 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E01 compound treatment 0.259 0.0155 0.39 0.209 0.00453 0.21 0.4286 0.9597 3065295 Maybridge4_004313 CSc1scc(N)c1S(=O)(=O)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E02 compound treatment 0.224 -0.0195 -0.49 0.202 -0.00247 -0.12 -0.4311 -0.8509 3178499 Maybridge4_004314 Cc1cc(nn1C)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E03 compound treatment 0.207 -0.0365 -0.92 0.203 -0.00147 -0.07 -0.7016 -0.7581 3178500 Maybridge4_004315 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E04 compound treatment 0.256 0.0125 0.32 0.232 0.0275 1.3 1.1438 0.854 3065296 Maybridge4_004316 C(Oc1ccc(cc1)C2SCCS2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E05 compound treatment 0.208 -0.0355 -0.9 0.205 5.33E-4 0.03 -0.6168 -0.687 1532983 Maybridge4_004317 Clc1ccc(cc1Cl)c2csc(CC#N)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E06 compound treatment 0.206 -0.0375 -0.95 0.2 -0.00447 -0.21 -0.8197 -0.8439 3178501 Maybridge4_004318 Cc1cc(CSc2cc(C)c(Cl)cc2C)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E07 compound treatment 0.258 0.0145 0.37 0.25 0.0455 2.15 1.7813 0.8158 3178502 Maybridge4_004319 CC(C)OC(=O)Cc1csc(n1)c2ccc(Oc3ccc(cn3)C(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E08 compound treatment 0.227 -0.0165 -0.42 0.207 0.00253 0.12 -0.2103 -0.4845 3065298 Maybridge4_004320 C/N=c/1\scc(C)n1\N=C\c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E09 compound treatment 0.219 -0.0245 -0.62 0.199 -0.00547 -0.26 -0.6207 -0.9249 1516019 Maybridge4_004321 Cc1noc(C)c1c2nc(no2)c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E10 compound treatment 0.23 -0.0135 -0.34 0.219 0.0145 0.69 0.2445 0.3187 1538780 Maybridge4_004322 NNC(=O)Cc1csc(n1)c2cccc(c2)n3cccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E11 compound treatment 0.222 -0.0215 -0.54 0.252 0.0475 2.25 1.2045 0.521 1280770 Maybridge4_004323 Cc1oc(cc1C(=O)N2CCC(O)(CC2)c3ccc(Cl)cc3)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E12 compound treatment 0.217 -0.0265 -0.67 0.206 0.00153 0.07 -0.4225 -0.6269 3065299 Maybridge4_004324 Clc1ccc(cc1)S(=O)(=O)Cc2nc(CSc3ccccn3)cs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E13 compound treatment 0.226 -0.0175 -0.44 0.194 -0.0105 -0.49 -0.6627 -0.9984 1082796 Maybridge4_004325 CC(C)(C)C(=O)CN1C(=O)c2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E14 compound treatment 0.216 -0.0275 -0.7 0.203 -0.00147 -0.07 -0.5407 -0.7738 1345163 Maybridge4_004326 Clc1cccc(Cl)c1Cc2nc(NC(=O)NN3CCOCC3)cs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E15 compound treatment 0.248 0.0045 0.11 0.239 0.0345 1.63 1.2348 0.7546 3065350 Maybridge4_004327 FC(F)(F)Oc1ccc(/C=C/C(=O)Nc2ccc3[nH]cc(C#N)c3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E16 compound treatment 0.215 -0.0285 -0.72 0.194 -0.0105 -0.49 -0.8594 -0.9832 3178503 Maybridge4_004328 NNC(=O)c1csc(n1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E17 compound treatment 0.199 -0.0445 -1.13 0.2 -0.00447 -0.21 -0.9449 -0.8254 3178504 Maybridge4_004329 CC1=CSC2SC(=C(C)C21)C3=NNC(O)(C3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E18 compound treatment 0.253 0.0095 0.24 0.223 0.0185 0.88 0.7894 0.8689 3065351 Maybridge4_004330 Cc1nc(COc2cccc(Cl)c2)sc1c3ccnn3C(=O)C=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E19 compound treatment 0.203 -0.0405 -1.02 0.209 0.00453 0.21 -0.5725 -0.5473 3178505 Maybridge4_004331 CC(C)(C)c1nc2scc(c3ccc(Cl)cc3)n2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E20 compound treatment 0.221 -0.0225 -0.57 0.199 -0.00547 -0.26 -0.585 -0.9363 1595891 Maybridge4_004332 Clc1ccc(SC(=O)CCn2c(=O)oc3ccccc23)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E21 compound treatment 0.208 -0.0355 -0.9 0.205 5.33E-4 0.03 -0.6168 -0.687 3178506 Maybridge4_004333 NNC(=O)c1nc(no1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E22 compound treatment 0.219 -0.0245 -0.62 0.193 -0.0115 -0.54 -0.8213 -0.9978 3065354 Maybridge4_004334 Cc1nc(cs1)C(=S)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E23 mock treatment 0.209 -0.0345 -0.87 0.198 -0.00647 -0.31 -0.8329 -0.9012 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 E24 mock treatment 0.264 0.0205 0.52 0.198 -0.00647 -0.31 0.1503 0.2498 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F01 compound treatment 0.245 0.0015 0.04 0.213 0.00853 0.4 0.3121 0.7702 1669430 Maybridge4_004335 Cc1c(C(=O)Oc2ccc(Cl)cc2)n(C)oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F02 compound treatment 0.231 -0.0125 -0.32 0.2 -0.00447 -0.21 -0.3728 -0.9808 1470635 Maybridge4_004336 CCOC(=O)c1cc(on1)c2csc(CS(=O)(=O)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F03 compound treatment 0.253 0.0095 0.24 0.249 0.0445 2.11 1.6585 0.7827 3178507 Maybridge4_004337 FC(F)(F)c1ccnc(Oc2ccc(cc2)C3=NCCS3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F04 compound treatment 0.22 -0.0235 -0.59 0.205 5.33E-4 0.03 -0.4023 -0.6765 3065356 Maybridge4_004338 Cc1n[nH]c(=O)c2nc(sc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F05 compound treatment 0.195 -0.0485 -1.23 0.177 -0.0275 -1.3 -1.7852 -0.9996 3178508 Maybridge4_004339 FC(F)(F)Oc1ccc(cc1)c2noc(NC(=O)NN3CCCCC3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F06 compound treatment 0.185 -0.0585 -1.48 0.181 -0.0235 -1.11 -1.8303 -0.99 3178509 Maybridge4_004340 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F07 compound treatment 0.222 -0.0215 -0.54 0.194 -0.0105 -0.49 -0.7342 -0.9989 3065357 Maybridge4_004341 Cc1nnsc1c2onc(C)c2C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F08 compound treatment 0.228 -0.0155 -0.39 0.216 0.0115 0.55 0.1084 0.1615 3065359 Maybridge4_004342 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(cc4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F09 compound treatment 0.232 -0.0115 -0.29 0.244 0.0395 1.87 1.1159 0.59 1733300 Maybridge4_004343 Sc1nccc(n1)c2csc(COc3ccccc3Cl)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F10 compound treatment 0.265 0.0215 0.54 0.248 0.0435 2.06 1.8396 0.8642 3178510 Maybridge4_004344 Cc1onc(c1c2csc(Nc3ccccc3Cl)n2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F11 compound treatment 0.217 -0.0265 -0.67 0.206 0.00153 0.07 -0.4225 -0.6269 3178511 Maybridge4_004345 COC(=O)c1sccc1NC(=O)C2CCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F12 compound treatment 0.21 -0.0335 -0.85 0.204 -4.67E-4 -0.02 -0.6145 -0.7253 3065409 Maybridge4_004346 COC(OC)c1c(cnn1C(=O)Nc2ccccc2)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F13 compound treatment 0.203 -0.0405 -1.02 0.183 -0.0215 -1.01 -1.4416 -1.0 3178512 Maybridge4_004347 CCOC(=O)c1nn(cc(Sc2nnc(n2C)C(F)(F)F)c1=O)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F14 compound treatment 0.255 0.0115 0.29 0.257 0.0525 2.48 1.9616 0.7845 3065410 Maybridge4_004348 Cc1cc(no1)c2c(C(=O)Sc3ccccc3)c(C)nn2c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F15 compound treatment 0.249 0.0055 0.14 0.244 0.0395 1.87 1.4198 0.7576 3178513 Maybridge4_004349 CN(C)C(=O)Oc1nc(nc(C)c1Oc2ccc(Cl)cc2Cl)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F16 compound treatment 0.216 -0.0275 -0.7 0.218 0.0135 0.64 -0.0393 -0.0415 3065413 Maybridge4_004350 Cc1noc2ncnc(SCc3ccc(cc3)C(F)(F)F)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F17 compound treatment 0.289 0.0455 1.15 0.295 0.0905 4.28 3.8397 0.8664 1122678 Maybridge4_004351 Cn1ccnc1Sc2cnc(SCc3ccc(Cl)cc3)nc2c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F18 compound treatment 0.208 -0.0355 -0.9 0.215 0.0105 0.5 -0.2826 -0.2753 1056664 Maybridge4_004352 NC(=O)COc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F19 compound treatment 0.243 -5.0E-4 -0.01 0.218 0.0135 0.64 0.4434 0.693 3178514 Maybridge4_004353 COC(OC)c1ccc(C#N)c(SCc2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F20 compound treatment 0.243 -5.0E-4 -0.01 0.21 0.00553 0.26 0.176 0.6721 3065416 Maybridge4_004354 Cc1ccc(/N=C/c2c(Sc3ccc(Cl)cc3)nc4sccn24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F21 compound treatment 0.234 -0.0095 -0.24 0.227 0.0225 1.07 0.5834 0.5343 3178515 Maybridge4_004355 COc1ccc(C/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F22 compound treatment 0.25 0.0065 0.16 0.221 0.0165 0.78 0.6689 0.8375 1543403 Maybridge4_004356 CC(C)(C)c1ccc(OCc2ncc(c(N)n2)S(=O)(=O)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F23 mock treatment 0.232 -0.0115 -0.29 0.196 -0.00847 -0.4 -0.4886 -0.9877 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 F24 mock treatment 0.245 0.0015 0.04 0.22 0.0155 0.73 0.5461 0.7426 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G01 compound treatment 0.237 -0.0065 -0.16 0.21 0.00553 0.26 0.0688 0.2226 3065419 Maybridge4_004357 CCOC(=O)c1cc(oc1C(F)(F)F)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G02 compound treatment 0.221 -0.0225 -0.57 0.213 0.00853 0.4 -0.117 -0.1678 3178592 Maybridge4_004358 NNC(=O)Cc1csc2nc(nn12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G03 compound treatment 0.213 -0.0305 -0.77 0.21 0.00553 0.26 -0.3603 -0.4425 1715416 Maybridge4_004359 CCOC(=O)c1cc(c2ccccc2)n(CCNC(=O)OC(C)(C)C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G04 compound treatment 0.226 -0.0175 -0.44 0.201 -0.00347 -0.16 -0.4287 -0.9087 3178593 Maybridge4_004360 Cc1n[nH]c(c2cccs2)c1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G05 compound treatment 0.215 -0.0285 -0.72 0.206 0.00153 0.07 -0.4583 -0.6328 1728275 Maybridge4_004361 Cc1ccc(cc1)c2csc(CS(=O)(=O)C(C)(C)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G06 compound treatment 0.199 -0.0445 -1.13 0.2 -0.00447 -0.21 -0.9449 -0.8254 3178594 Maybridge4_004362 NNC(=O)c1cc(CSc2ccc(Cl)cc2)on1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G07 compound treatment 0.214 -0.0295 -0.75 0.202 -0.00247 -0.12 -0.6098 -0.8078 1526465 Maybridge4_004363 CC(C)(C)S(=O)(=O)Cc1nc(cs1)c2cccc(F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G08 compound treatment 0.202 -0.0415 -1.05 0.188 -0.0165 -0.78 -1.2924 -0.9892 3065422 Maybridge4_004364 Clc1ccc(CSc2ncc([nH]2)c3ccc(Cl)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G09 compound treatment 0.213 -0.0305 -0.77 0.207 0.00253 0.12 -0.4606 -0.5902 1241834 Maybridge4_004365 Fc1ccc(CS(=O)(=O)Cc2noc(n2)c3ccno3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G10 compound treatment 0.213 -0.0305 -0.77 0.208 0.00353 0.17 -0.4272 -0.5414 3064623 Maybridge4_004366 Cc1ccc(cc1)C(=O)CSc2nc(n[nH]2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G11 compound treatment 0.222 -0.0215 -0.54 0.206 0.00153 0.07 -0.3331 -0.6074 3178595 Maybridge4_004367 Fc1ccc2[nH]c3CN(CCc3c2c1)S(=O)(=O)c4ccc(s4)c5cc(on5)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G12 compound treatment 0.23 -0.0135 -0.34 0.229 0.0245 1.16 0.5787 0.4787 3064626 Maybridge4_004368 CCOC(=O)c1sc(SCC(=O)c2ccc(Cl)cc2Cl)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G13 compound treatment 0.233 -0.0105 -0.27 0.206 0.00153 0.07 -0.1365 -0.4959 1519116 Maybridge4_004369 CCOC(=O)c1c(C)n(c(c1S(=O)(=O)NCc2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G14 compound treatment 0.214 -0.0295 -0.75 0.199 -0.00547 -0.26 -0.7101 -0.8996 3064627 Maybridge4_004370 N/C(=N\O)/CS(=O)(=O)Cc1ccc(F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G15 compound treatment 0.209 -0.0345 -0.87 0.206 0.00153 0.07 -0.5655 -0.6461 3178596 Maybridge4_004371 OC1(CC(=NN1)C2(CC3CC4CC(C3)C2)C4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G16 compound treatment 0.214 -0.0295 -0.75 0.195 -0.00947 -0.45 -0.8438 -0.9701 3064629 Maybridge4_004372 Cc1nc(CSc2nnc([nH]2)C(C)(C)C)cs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G17 compound treatment 0.209 -0.0345 -0.87 0.203 -0.00147 -0.07 -0.6658 -0.7609 3178597 Maybridge4_004373 CN1N=C(CC1(O)C(F)(F)F)c2coc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G18 compound treatment 0.227 -0.0165 -0.42 0.208 0.00353 0.17 -0.1769 -0.3936 1698546 Maybridge4_004374 CC(C)n1c(SCC(=O)O)nc2cc(Cl)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G19 compound treatment 0.214 -0.0295 -0.75 0.194 -0.0105 -0.49 -0.8773 -0.9801 2121946 Maybridge4_004375 FC(F)(F)c1n[nH]c(SCc2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G20 compound treatment 0.206 -0.0375 -0.95 0.197 -0.00747 -0.35 -0.92 -0.9094 3064630 Maybridge4_004376 FC(F)(F)c1ccc(SC(=O)CCn2c(=O)oc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G21 compound treatment 0.21 -0.0335 -0.85 0.203 -0.00147 -0.07 -0.6479 -0.7624 3178598 Maybridge4_004377 CSc1nc(nn1C(=O)N(C)C)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G22 compound treatment 0.196 -0.0475 -1.2 0.187 -0.0175 -0.83 -1.4331 -0.9833 1190557 Maybridge4_004378 Fc1ccc(cc1)n2ccc(=O)c(n2)c3cc[nH]n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G23 mock treatment 0.219 -0.0245 -0.62 0.199 -0.00547 -0.26 -0.6207 -0.9249 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 G24 mock treatment 0.251 0.0075 0.19 0.2 -0.00447 -0.21 -0.0152 -0.0537 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H01 compound treatment 0.249 0.0055 0.14 0.226 0.0215 1.02 0.8181 0.7963 3178599 Maybridge4_004379 FC(F)(F)c1ccc(Cn2c(=O)oc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H02 compound treatment 0.213 -0.0305 -0.77 0.226 0.0215 1.02 0.1745 0.1367 3178600 Maybridge4_004380 FC(F)(F)c1ccc(cc1)c2nc(cs2)C(=O)/C=C/N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H03 compound treatment 0.215 -0.0285 -0.72 0.194 -0.0105 -0.49 -0.8594 -0.9832 1643215 Maybridge4_004381 Cc1cc(C(=O)NN)n(n1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H04 compound treatment 0.212 -0.0315 -0.8 0.206 0.00153 0.07 -0.5119 -0.6401 3064634 Maybridge4_004382 Cc1nc2c(=O)n(nc(C)c2s1)c3cc(ccc3Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H05 compound treatment 0.215 -0.0285 -0.72 0.201 -0.00347 -0.16 -0.6254 -0.8463 3178601 Maybridge4_004383 Cc1nc(nc(O)c1Cl)c2ccccc2OC(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H06 compound treatment 0.198 -0.0455 -1.15 0.191 -0.0135 -0.64 -1.2636 -0.9611 3178602 Maybridge4_004384 Cc1nc2ccccn2c1c3ccnc(SCC(=O)c4cccc(c4)C(F)(F)F)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H07 compound treatment 0.215 -0.0285 -0.72 0.212 0.00753 0.36 -0.2577 -0.3206 3064670 Maybridge4_004385 CC(C)(C)c1csc(n1)c2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H08 compound treatment 0.209 -0.0345 -0.87 0.209 0.00453 0.21 -0.4652 -0.518 1738969 Maybridge4_004386 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H09 compound treatment 0.225 -0.0185 -0.47 0.2 -0.00447 -0.21 -0.48 -0.9354 3064672 Maybridge4_004387 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H10 compound treatment 0.212 -0.0315 -0.8 0.217 0.0125 0.59 -0.1442 -0.1453 3178603 Maybridge4_004388 O=C(c1ccno1)n2nccc2c3cc(no3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H11 compound treatment 0.222 -0.0215 -0.54 0.211 0.00653 0.31 -0.166 -0.2655 3064674 Maybridge4_004389 CCOC(=O)c1[nH]ncc1Sc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H12 compound treatment 0.21 -0.0335 -0.85 0.206 0.00153 0.07 -0.5476 -0.6442 3178604 Maybridge4_004390 CCOC(=O)c1cc(nn1C(=O)C)c2ccc(Cl)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H13 compound treatment 0.25 0.0065 0.16 0.22 0.0155 0.73 0.6354 0.8445 1154209 Maybridge4_004391 CCOC(=O)c1nn(cc(Sc2ccc(Cl)cc2)c1=O)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H14 compound treatment 0.201 -0.0425 -1.07 0.194 -0.0105 -0.49 -1.1097 -0.938 3064675 Maybridge4_004392 Cc1cc(no1)c2nc(cs2)c3ccnn3C(=O)Nc4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H15 compound treatment 0.214 -0.0295 -0.75 0.213 0.00853 0.4 -0.2421 -0.2856 1612205 Maybridge4_004393 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(n1)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H16 compound treatment 0.213 -0.0305 -0.77 0.2 -0.00447 -0.21 -0.6946 -0.8687 3064677 Maybridge4_004394 Cc1nc(nc(Sc2ccccc2Cl)c1Oc3ccccc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H17 compound treatment 0.217 -0.0265 -0.67 0.216 0.0115 0.55 -0.0882 -0.1021 1277240 Maybridge4_004395 Cn1ccnc1Sc2cnc(SCC(=O)c3ccc(Cl)cc3)nc2c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H18 compound treatment 0.206 -0.0375 -0.95 0.204 -4.67E-4 -0.02 -0.686 -0.7234 3178605 Maybridge4_004396 COC(OC)c1nc(SCC(=O)Nc2ccc(cc2)C(C)C)ncc1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H19 compound treatment 0.219 -0.0245 -0.62 0.195 -0.00947 -0.45 -0.7544 -0.9873 1575021 Maybridge4_004397 Cc1onc2c(=O)n(nc(C)c12)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H20 compound treatment 0.21 -0.0335 -0.85 0.2 -0.00447 -0.21 -0.7482 -0.8572 1613403 Maybridge4_004398 CCOC(=O)c1cnc(nc1Nc2ccc(C)cc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H21 compound treatment 0.235 -0.0085 -0.21 0.211 0.00653 0.31 0.0664 0.1766 3178606 Maybridge4_004399 COc1ccccc1CC/N=C/c2ccnc(SCc3ccc(Cl)cc3Cl)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H22 compound treatment 0.276 0.0325 0.82 0.241 0.0365 1.73 1.8022 0.9423 3064678 Maybridge4_004400 FC(F)(F)COc1ccc(cn1)c2nc(cs2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H23 mock treatment 0.224 -0.0195 -0.49 0.208 0.00353 0.17 -0.2305 -0.4428 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 H24 mock treatment 0.252 0.0085 0.21 0.199 -0.00547 -0.26 -0.0308 -0.0916 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I01 compound treatment 0.306 0.0625 1.58 0.28 0.0755 3.57 3.6422 0.9328 1124762 Maybridge4_004401 Cc1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I02 compound treatment 0.224 -0.0195 -0.49 0.214 0.00953 0.45 -0.0299 -0.0448 3064679 Maybridge4_004402 Oc1nnc(SCC=C)n1c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I03 compound treatment 0.218 -0.0255 -0.64 0.209 0.00453 0.21 -0.3043 -0.448 3178607 Maybridge4_004403 Cc1ccc(cc1)c2csc(n2)c3ccc(cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I04 compound treatment 0.238 -0.0055 -0.14 0.238 0.0335 1.59 1.0226 0.6426 3178608 Maybridge4_004404 O=C(Oc1ccc2ccccc2c1C3SCCS3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I05 compound treatment 0.205 -0.0385 -0.97 0.201 -0.00347 -0.16 -0.8042 -0.8147 3064680 Maybridge4_004405 Fc1cccc(c1)c2csc(COc3ccccc3Cl)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I06 compound treatment 0.206 -0.0375 -0.95 0.212 0.00753 0.36 -0.4186 -0.4133 3064719 Maybridge4_004406 CCOC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I07 compound treatment 0.208 -0.0355 -0.9 0.206 0.00153 0.07 -0.5834 -0.6479 1539274 Maybridge4_004407 COc1ccc(cc1OC)c2nc(CS(=O)(=O)c3ccc(F)cc3)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I08 compound treatment 0.219 -0.0245 -0.62 0.201 -0.00347 -0.16 -0.5539 -0.8644 3064721 Maybridge4_004408 COC(=O)c1c(C)n[nH]c1c2snnc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I09 compound treatment 0.31 0.0665 1.68 0.28 0.0755 3.57 3.7137 0.941 3178609 Maybridge4_004409 Cc1c(cc(c2ccccc2)n1CCSCc3c(F)cccc3Cl)C(=O)NCc4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I10 compound treatment 0.211 -0.0325 -0.82 0.204 -4.67E-4 -0.02 -0.5966 -0.7258 3064722 Maybridge4_004410 FC(F)(F)c1ccccc1c2ncc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I11 compound treatment 0.204 -0.0395 -1.0 0.197 -0.00747 -0.35 -0.9558 -0.9023 3178610 Maybridge4_004411 COC(=O)C1SCCN1S(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I12 compound treatment 0.245 0.0015 0.04 0.248 0.0435 2.06 1.482 0.72 3064724 Maybridge4_004412 CCOC(=O)c1sc(COc2ccc(cc2)C3SCCS3)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I13 compound treatment 0.277 0.0335 0.85 0.283 0.0785 3.71 3.2241 0.8467 3178611 Maybridge4_004413 CCOC(=O)c1c(C)oc(c1S(=O)(=O)NCc2ccccc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I14 compound treatment 0.262 0.0185 0.47 0.249 0.0445 2.11 1.8194 0.8436 1359873 Maybridge4_004414 CCOC(=O)c1sc(COc2ccc(cc2)C(C)(C)C)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I15 compound treatment 0.2 -0.0435 -1.1 0.209 0.00453 0.21 -0.6261 -0.5588 1719811 Maybridge4_004415 COC(=O)c1cc(oc1C)S(=O)(=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I16 compound treatment 0.224 -0.0195 -0.49 0.225 0.0205 0.97 0.3378 0.3102 3064726 Maybridge4_004416 Fc1ccc(NC(=O)Nc2csc(n2)c3cccs3)c(F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I17 compound treatment 0.217 -0.0265 -0.67 0.196 -0.00847 -0.4 -0.7568 -0.9697 3178696 Maybridge4_004417 CCOC(=O)c1cc(C)nc(Sc2ccccn2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I18 compound treatment 0.214 -0.0295 -0.75 0.2 -0.00447 -0.21 -0.6767 -0.873 1015446 Maybridge4_004418 NNS(=O)(=O)c1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I19 compound treatment 0.215 -0.0285 -0.72 0.21 0.00553 0.26 -0.3245 -0.4234 3178697 Maybridge4_004419 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I20 compound treatment 0.299 0.0555 1.4 0.288 0.0835 3.95 3.7845 0.9031 3064729 Maybridge4_004420 CC(C)n1c(SCC(=O)c2ccc(C)cc2)nc3cc(ccc13)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I21 compound treatment 0.223 -0.0205 -0.52 0.196 -0.00847 -0.4 -0.6495 -0.9918 3178698 Maybridge4_004421 CSc1n[nH]c(=O)n1C2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I22 compound treatment 0.216 -0.0275 -0.7 0.188 -0.0165 -0.78 -1.0421 -0.9984 1629116 Maybridge4_004422 Fc1ccc(cc1)n2ccc(=O)c(n2)c3ccnc(S)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I23 mock treatment 0.24 -0.0035 -0.09 0.19 -0.0145 -0.68 -0.5462 -0.792 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 I24 mock treatment 0.253 0.0095 0.24 0.199 -0.00547 -0.26 -0.0129 -0.0366 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J01 compound treatment 0.295 0.0515 1.3 0.268 0.0635 3.0 3.0444 0.93 3064730 Maybridge4_004423 Cc1cc(C)c(C#N)c(SCc2nc(no2)c3ccc(OC(F)(F)F)cc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J02 compound treatment 0.211 -0.0325 -0.82 0.209 0.00453 0.21 -0.4295 -0.5058 3178699 Maybridge4_004424 COC(=O)c1noc(C)c1C(=O)/C=C/N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J03 compound treatment 0.227 -0.0165 -0.42 0.193 -0.0115 -0.54 -0.6783 -0.9916 1578491 Maybridge4_004425 CC(C)(C)c1cc(no1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J04 compound treatment 0.211 -0.0325 -0.82 0.197 -0.00747 -0.35 -0.8306 -0.9288 1270914 Maybridge4_004426 Cc1cc(no1)c2nc(cs2)C(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J05 compound treatment 0.245 0.0015 0.04 0.221 0.0165 0.78 0.5795 0.7405 1517245 Maybridge4_004427 CN(C)C(=O)c1noc(C)c1c2cc[nH]c(=S)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J06 compound treatment 0.203 -0.0405 -1.02 0.212 0.00753 0.36 -0.4722 -0.4356 1241417 Maybridge4_004428 CC(C)c1ccc(NC(=O)CSc2nccc(n2)c3c(C)nc4ccccn34)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J07 compound treatment 0.214 -0.0295 -0.75 0.189 -0.0155 -0.73 -1.0444 -1.0 3064781 Maybridge4_004429 FC(F)(F)Oc1ccccc1c2nnc(o2)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J08 compound treatment 0.209 -0.0345 -0.87 0.205 5.33E-4 0.03 -0.599 -0.6864 1319855 Maybridge4_004430 Cc1nc2ccccn2c1c3ccnn3C(=O)c4ccno4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J09 compound treatment 0.228 -0.0155 -0.39 0.214 0.00953 0.45 0.0416 0.0696 3178700 Maybridge4_004431 Clc1ccccc1OCc2nc(cs2)c3ccnc(SCC(=O)c4ccccc4)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J10 compound treatment 0.248 0.0045 0.11 0.228 0.0235 1.11 0.8671 0.7754 3178701 Maybridge4_004432 FC(F)(F)c1ccc(cc1)S(=O)(=O)n2nccc2c3cc(no3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J11 compound treatment 0.208 -0.0355 -0.9 0.198 -0.00647 -0.31 -0.8508 -0.8973 3064782 Maybridge4_004433 FC(F)(F)c1cccnc1SCc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J12 compound treatment 0.201 -0.0425 -1.07 0.209 0.00453 0.21 -0.6083 -0.5551 1133437 Maybridge4_004434 COC(OC)c1nc2sc(C(=O)OC)c(N)c2cc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J13 compound treatment 0.209 -0.0345 -0.87 0.211 0.00653 0.31 -0.3984 -0.4305 3178702 Maybridge4_004435 CN(C)/C=C(\Sc1ccc(cn1)C(F)(F)F)/C(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J14 compound treatment 0.186 -0.0575 -1.45 0.192 -0.0125 -0.59 -1.4447 -0.921 3178703 Maybridge4_004436 Cc1cc(no1)c2nc(cs2)c3ccnn3S(=O)(=O)c4cccc(c4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J15 compound treatment 0.219 -0.0245 -0.62 0.198 -0.00647 -0.31 -0.6542 -0.947 3064785 Maybridge4_004437 Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J16 compound treatment 0.218 -0.0255 -0.64 0.207 0.00253 0.12 -0.3712 -0.5661 3064786 Maybridge4_004438 COC(=O)c1c(C)nn(c1c2snnc2C)c3ccc(OC(F)(F)F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J17 compound treatment 0.211 -0.0325 -0.82 0.193 -0.0115 -0.54 -0.9643 -0.9796 3178704 Maybridge4_004439 Cc1cc(no1)c2noc(n2)c3cc(C)on3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J18 compound treatment 0.211 -0.0325 -0.82 0.195 -0.00947 -0.45 -0.8975 -0.9592 3064787 Maybridge4_004440 CSc1[nH]c(=O)[nH]c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J19 compound treatment 0.275 0.0315 0.8 0.254 0.0495 2.34 2.2189 0.8971 3178705 Maybridge4_004441 O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J20 compound treatment 0.224 -0.0195 -0.49 0.196 -0.00847 -0.4 -0.6316 -0.9947 1443040 Maybridge4_004442 CCOC(=O)c1cnc(nc1Nc2ccc(Cl)cc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J21 compound treatment 0.214 -0.0295 -0.75 0.199 -0.00547 -0.26 -0.7101 -0.8996 1496600 Maybridge4_004443 CN(C)C(=O)Oc1nc(NC(=O)C)nc(C)c1Oc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J22 compound treatment 0.281 0.0375 0.95 0.25 0.0455 2.15 2.1925 0.9321 1705322 Maybridge4_004444 Cc1nc(COc2ccc(cc2)C(C)(C)C)ncc1S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J23 mock treatment 0.22 -0.0235 -0.59 0.194 -0.0105 -0.49 -0.77 -0.9959 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 J24 mock treatment 0.252 0.0085 0.21 0.202 -0.00247 -0.12 0.0695 0.2843 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K01 compound treatment 0.26 0.0165 0.42 0.232 0.0275 1.3 1.2153 0.8892 3064790 Maybridge4_004445 FC(F)(F)c1oc(cc1COC(=O)Nc2ccccc2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K02 compound treatment 0.226 -0.0175 -0.44 0.211 0.00653 0.31 -0.0945 -0.1751 3178706 Maybridge4_004446 CSc1nnc(c2ccc(cc2)C(C)(C)C)n1Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K03 compound treatment 0.193 -0.0505 -1.28 0.177 -0.0275 -1.3 -1.821 -1.0 3064791 Maybridge4_004447 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3ccc(C#N)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K04 compound treatment 0.225 -0.0185 -0.47 0.211 0.00653 0.31 -0.1123 -0.2004 3065620 Maybridge4_004448 CC(C)(C)c1nnc(SCc2nc(no2)c3cccc(c3)n4cccc4)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K05 compound treatment 0.222 -0.0215 -0.54 0.218 0.0135 0.64 0.068 0.081 3065621 Maybridge4_004449 FC(F)(F)c1ccc(cc1)c2csc(CS(=O)(=O)Cc3cccc(c3)C(F)(F)F)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K06 compound treatment 0.214 -0.0295 -0.75 0.209 0.00453 0.21 -0.3759 -0.4843 3065622 Maybridge4_004450 NNC(=O)c1cc(COc2c(Cl)cccc2Cl)on1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K07 compound treatment 0.251 0.0075 0.19 0.263 0.0585 2.77 2.0907 0.7538 1292280 Maybridge4_004451 CC1(C)CCC(C)(C)c2cc(ccc21)c3csc(CC#N)n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K08 compound treatment 0.237 -0.0065 -0.16 0.223 0.0185 0.88 0.5033 0.5646 3065623 Maybridge4_004452 COC(=O)c1c(C)nn(C(=O)c2cccs2)c1c3snnc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K09 compound treatment 0.248 0.0045 0.11 0.225 0.0205 0.97 0.7668 0.7846 3065624 Maybridge4_004453 Cc1ccc(NC(=O)c2cc3cc(OC(F)(F)F)ccc3[nH]2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K10 compound treatment 0.236 -0.0075 -0.19 0.224 0.0195 0.92 0.5189 0.5504 3065625 Maybridge4_004454 Clc1cc(Cl)cc(OCc2nn[nH]n2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K11 compound treatment 0.221 -0.0225 -0.57 0.205 5.33E-4 0.03 -0.3844 -0.6751 3178707 Maybridge4_004455 CC1(C)C(NS(=O)(=O)c2ccc(s2)c3cc(on3)C(F)(F)F)[C@@]4(C)CCC1C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K12 compound treatment 0.23 -0.0135 -0.34 0.212 0.00753 0.36 0.0105 0.0212 3065626 Maybridge4_004456 Oc1nnc(S)n1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K13 compound treatment 0.253 0.0095 0.24 0.26 0.0555 2.63 2.0262 0.7686 1404401 Maybridge4_004457 Cc1cc(C)c2cc([nH]c2c1)C(=O)Nc3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K14 compound treatment 0.228 -0.0155 -0.39 0.215 0.0105 0.5 0.075 0.1184 1365668 Maybridge4_004458 Cc1nc(COc2ccc(cc2)C(C)(C)C)sc1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K15 compound treatment 0.221 -0.0225 -0.57 0.206 0.00153 0.07 -0.351 -0.6121 3065627 Maybridge4_004459 Cc1c(sc2ccccc12)C3=NNC(O)(C3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K16 compound treatment 0.214 -0.0295 -0.75 0.212 0.00753 0.36 -0.2756 -0.3334 1324032 Maybridge4_004460 NC(=S)CS(=O)(=O)c1ccccn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K17 compound treatment 0.208 -0.0355 -0.9 0.193 -0.0115 -0.54 -1.018 -0.9708 1539758 Maybridge4_004461 CN(C)C(=O)Nc1c(C)onc1c2c(Cl)cccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K18 compound treatment 0.211 -0.0325 -0.82 0.205 5.33E-4 0.03 -0.5632 -0.6851 3065628 Maybridge4_004462 CCOC(=O)CSc1nc2cc(Cl)c(Cl)cc2n1CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K19 compound treatment 0.21 -0.0335 -0.85 0.191 -0.0135 -0.64 -1.0491 -0.9901 1230780 Maybridge4_004463 Cc1cc(NC(=O)NN2CCOCC2)nn1c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K20 compound treatment 0.226 -0.0175 -0.44 0.208 0.00353 0.17 -0.1947 -0.4118 3065629 Maybridge4_004464 CCOC(=O)c1sc(nc1OC(=O)c2ccc(cc2)C(F)(F)F)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K21 compound treatment 0.25 0.0065 0.16 0.215 0.0105 0.5 0.4683 0.8931 3178708 Maybridge4_004465 Clc1cccc(c1)n2c(SCC=C)n[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K22 compound treatment 0.213 -0.0305 -0.77 0.197 -0.00747 -0.35 -0.7949 -0.9373 3065630 Maybridge4_004466 NNC(=O)Cc1cc(Br)sc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K23 mock treatment 0.221 -0.0225 -0.57 0.199 -0.00547 -0.26 -0.585 -0.9363 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 K24 mock treatment 0.24 -0.0035 -0.09 0.206 0.00153 0.07 -0.0113 -0.0989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L01 compound treatment 0.273 0.0295 0.75 0.25 0.0455 2.15 2.0494 0.8996 3178709 Maybridge4_004467 CC(C)(C)c1cc(C(=O)Oc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L02 compound treatment 0.23 -0.0135 -0.34 0.204 -4.67E-4 -0.02 -0.2569 -0.7512 3065631 Maybridge4_004468 CCOC(=O)c1cc(on1)C(=O)/C=C/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L03 compound treatment 0.209 -0.0345 -0.87 0.209 0.00453 0.21 -0.4652 -0.518 3178710 Maybridge4_004469 Cc1cc(no1)c2nnc(o2)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L04 compound treatment 0.215 -0.0285 -0.72 0.209 0.00453 0.21 -0.358 -0.4762 3178711 Maybridge4_004470 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L05 compound treatment 0.206 -0.0375 -0.95 0.204 -4.67E-4 -0.02 -0.686 -0.7234 1698871 Maybridge4_004471 O=C(Nc1ccno1)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L06 compound treatment 0.218 -0.0255 -0.64 0.2 -0.00447 -0.21 -0.6052 -0.8921 3065632 Maybridge4_004472 COC(Cn1c(S)nnc1c2ccccc2)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L07 compound treatment 0.187 -0.0565 -1.43 0.187 -0.0175 -0.83 -1.594 -0.9661 3178712 Maybridge4_004473 FC(F)(F)Oc1ccc(cc1)c2nnc(o2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L08 compound treatment 0.219 -0.0245 -0.62 0.212 0.00753 0.36 -0.1862 -0.2606 3178713 Maybridge4_004474 COC(Cn1c(SCC(=O)c2cccc(c2)C(F)(F)F)nnc1c3ccc(Cl)cc3)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L09 compound treatment 0.213 -0.0305 -0.77 0.196 -0.00847 -0.4 -0.8283 -0.9534 3065633 Maybridge4_004475 CCOC(=O)c1c(Sc2ccccc2)cnn1C(=O)Nc3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L10 compound treatment 0.192 -0.0515 -1.3 0.202 -0.00247 -0.12 -1.0032 -0.7674 3178714 Maybridge4_004476 COC(Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1c3ccccc3)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L11 compound treatment 0.206 -0.0375 -0.95 0.208 0.00353 0.17 -0.5523 -0.5737 3065634 Maybridge4_004477 Cc1ccc(CSc2ncccc2C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L12 compound treatment 0.221 -0.0225 -0.57 0.213 0.00853 0.4 -0.117 -0.1678 3065635 Maybridge4_004478 CSc1nccc(n1)c2c(C)onc2c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L13 compound treatment 0.208 -0.0355 -0.9 0.205 5.33E-4 0.03 -0.6168 -0.687 1231547 Maybridge4_004479 Cc1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L14 compound treatment 0.192 -0.0515 -1.3 0.192 -0.0125 -0.59 -1.3374 -0.9358 3178715 Maybridge4_004480 Cc1cc(no1)c2nc(C)c(s2)c3nnc(SCC(=O)Nc4ccccc4)n3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L15 compound treatment 0.21 -0.0335 -0.85 0.205 5.33E-4 0.03 -0.5811 -0.6858 1650913 Maybridge4_004481 CN(C)C(=O)Oc1nc(C)nc(C)c1Oc2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L16 compound treatment 0.199 -0.0445 -1.13 0.197 -0.00747 -0.35 -1.0451 -0.8864 3178716 Maybridge4_004482 Cc1c(sc2nc(nn12)c3ccc(Cl)cc3)C(=O)Oc4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L17 compound treatment 0.213 -0.0305 -0.77 0.205 5.33E-4 0.03 -0.5274 -0.6836 3065636 Maybridge4_004483 Cc1cc(no1)c2noc(n2)c3snnc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L18 compound treatment 0.209 -0.0345 -0.87 0.199 -0.00547 -0.26 -0.7995 -0.8788 1687470 Maybridge4_004484 O=c1[nH]c(Nc2ccccc2)c(C#N)c(=O)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L19 compound treatment 0.228 -0.0155 -0.39 0.206 0.00153 0.07 -0.2258 -0.5667 3178791 Maybridge4_004485 COC(OC)c1ccc(C#N)c(SCc2ccc(C)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L20 compound treatment 0.249 0.0055 0.14 0.217 0.0125 0.59 0.5173 0.85 1451924 Maybridge4_004486 CSc1nc(COc2ccc(cc2)C(C)(C)C)nc(N)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L21 compound treatment 0.199 -0.0445 -1.13 0.2 -0.00447 -0.21 -0.9449 -0.8254 3065637 Maybridge4_004487 FC(F)(F)c1cnc(S)c(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L22 compound treatment 0.281 0.0375 0.95 0.262 0.0575 2.72 2.5936 0.9005 3178792 Maybridge4_004488 CCOC(=O)CSc1nc2sccn2c1/C=N/c3cc(Cl)cc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L23 mock treatment 0.215 -0.0285 -0.72 0.204 -4.67E-4 -0.02 -0.5251 -0.7284 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 L24 mock treatment 0.247 0.0035 0.09 0.212 0.00753 0.36 0.3144 0.8568 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M01 compound treatment 0.266 0.0225 0.57 0.259 0.0545 2.58 2.2251 0.8429 3065638 Maybridge4_004489 Cc1oc(cc1C(=O)C(=C2SCCS2)C#N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M02 compound treatment 0.229 -0.0145 -0.37 0.211 0.00653 0.31 -0.0408 -0.0852 3065639 Maybridge4_004490 Nc1nnc(SCc2nc(no2)c3ccccc3)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M03 compound treatment 0.237 -0.0065 -0.16 0.218 0.0135 0.64 0.3362 0.5089 1454547 Maybridge4_004491 C1COc2ccc(cc2OC1)c3csc(n3)c4ccc(cc4)c5csnn5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M04 compound treatment 0.241 -0.0025 -0.06 0.223 0.0185 0.88 0.5748 0.6544 3178793 Maybridge4_004492 CCN(CC)C(=O)Oc1nnc(SC(C)C)n1c2ccc(Cl)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M05 compound treatment 0.203 -0.0405 -1.02 0.216 0.0115 0.55 -0.3385 -0.2918 1188621 Maybridge4_004493 CC(C)(C)c1cc(cc(c1O)C(C)(C)C)c2csc(n2)c3ccno3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M06 compound treatment 0.215 -0.0285 -0.72 0.233 0.0285 1.35 0.4443 0.2905 3178794 Maybridge4_004494 Clc1ccccc1C(=O)Oc2ccc(cc2)C3=NCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M07 compound treatment 0.222 -0.0215 -0.54 0.205 5.33E-4 0.03 -0.3665 -0.6736 3065640 Maybridge4_004495 Cc1ccc(cc1)c2noc(n2)c3cc(nn3Cc4ccccc4)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M08 compound treatment 0.217 -0.0265 -0.67 0.204 -4.67E-4 -0.02 -0.4894 -0.73 3178795 Maybridge4_004496 COCc1cc(OC(=O)N(C)C)nc(COc2ccc(Cl)cc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M09 compound treatment 0.201 -0.0425 -1.07 0.199 -0.00547 -0.26 -0.9425 -0.8529 1583006 Maybridge4_004497 Cc1c(cc(c2ccccc2)n1CCCN3CCOCC3)C(=O)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M10 compound treatment 0.215 -0.0285 -0.72 0.199 -0.00547 -0.26 -0.6922 -0.9043 3065641 Maybridge4_004498 FC(F)(F)c1ccccc1C(=O)NC(=O)NN2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M11 compound treatment 0.222 -0.0215 -0.54 0.233 0.0285 1.35 0.5694 0.3916 1136828 Maybridge4_004499 CSc1c(C#N)c(nn1c2ccccc2)c3cc(oc3C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M12 compound treatment 0.212 -0.0315 -0.8 0.208 0.00353 0.17 -0.445 -0.5469 3065642 Maybridge4_004500 NNC(=O)c1cccc(COc2ccc(cc2)C3SCCS3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M13 compound treatment 0.21 -0.0335 -0.85 0.22 0.0155 0.73 -0.0797 -0.0711 1241045 Maybridge4_004501 COc1ccc2[nH]c(cc2c1)C(=O)N(C)c3ccc(F)cc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M14 compound treatment 0.266 0.0225 0.57 0.257 0.0525 2.48 2.1583 0.8471 1234233 Maybridge4_004502 COc1ccc(OC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M15 compound treatment 0.216 -0.0275 -0.7 0.211 0.00653 0.31 -0.2732 -0.3592 3178796 Maybridge4_004503 CSc1sc(C2=NNC(O)(C2)C(F)(F)F)c3c1C(=O)CCC3(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M16 compound treatment 0.216 -0.0275 -0.7 0.196 -0.00847 -0.4 -0.7747 -0.9656 3065643 Maybridge4_004504 Cc1nc(CS(=O)(=O)c2ccccn2)sc1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M17 compound treatment 0.217 -0.0265 -0.67 0.205 5.33E-4 0.03 -0.4559 -0.68 1507802 Maybridge4_004505 CN(C(=O)N1CCCCC1)c2c(C)onc2c3c(Cl)cccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M18 compound treatment 0.243 -5.0E-4 -0.01 0.229 0.0245 1.16 0.8111 0.6994 3178797 Maybridge4_004506 CN(C)/C=C/C(=O)c1sc(COc2ccccc2Cl)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M19 compound treatment 0.235 -0.0085 -0.21 0.198 -0.00647 -0.31 -0.3681 -0.9851 3065644 Maybridge4_004507 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M20 compound treatment 0.273 0.0295 0.75 0.258 0.0535 2.53 2.3169 0.8782 3178798 Maybridge4_004508 CC(C)n1c(SCC(=O)C(C)(C)C)nc2cc(ccc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M21 compound treatment 0.227 -0.0165 -0.42 0.212 0.00753 0.36 -0.0432 -0.0787 3065645 Maybridge4_004509 Oc1nnc(S)n1c2ccccc2C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M22 compound treatment 0.23 -0.0135 -0.34 0.217 0.0125 0.59 0.1776 0.2597 3178799 Maybridge4_004510 Cc1cc(C)c(C#N)c(SCc2nc(COc3cccc(c3)C(F)(F)F)no2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M23 mock treatment 0.218 -0.0255 -0.64 0.191 -0.0135 -0.64 -0.906 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 M24 mock treatment 0.256 0.0125 0.32 0.211 0.00653 0.31 0.4419 0.9999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N01 compound treatment 0.282 0.0385 0.97 0.266 0.0615 2.91 2.7452 0.8949 3065646 Maybridge4_004511 CC(C)(C)c1cc(C(=O)Oc2cccc(c2)C(F)(F)F)n(Cc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N02 compound treatment 0.238 -0.0055 -0.14 0.224 0.0195 0.92 0.5546 0.5939 1256051 Maybridge4_004512 CCOC(=O)c1nc(sc1c2ccnn2C(=O)NC(C)C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N03 compound treatment 0.237 -0.0065 -0.16 0.228 0.0235 1.11 0.6705 0.5962 3065647 Maybridge4_004513 Cc1nn(c(C(=O)Sc2cccc(c2)C(F)(F)F)c1Br)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N04 compound treatment 0.205 -0.0385 -0.97 0.19 -0.0145 -0.68 -1.1719 -0.9851 3178800 Maybridge4_004514 CCOC(=O)c1nc(C)sc1c2ccnn2S(=O)(=O)c3ccc(Cl)cc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N05 compound treatment 0.204 -0.0395 -1.0 0.208 0.00353 0.17 -0.5881 -0.5808 1543758 Maybridge4_004515 O=C(NN1CCOCC1)Nc2ccno2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N06 compound treatment 0.209 -0.0345 -0.87 0.213 0.00853 0.4 -0.3315 -0.345 3178801 Maybridge4_004516 COC(Cn1c(SCc2ccc(Cl)cc2)nnc1c3ccccc3)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N07 compound treatment 0.201 -0.0425 -1.07 0.206 0.00153 0.07 -0.7085 -0.6579 3065648 Maybridge4_004517 Cc1ccc(SC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N08 compound treatment 0.212 -0.0315 -0.8 0.208 0.00353 0.17 -0.445 -0.5469 3178802 Maybridge4_004518 CN(C)/C=C/C(=O)c1c(C)onc1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N09 compound treatment 0.206 -0.0375 -0.95 0.204 -4.67E-4 -0.02 -0.686 -0.7234 3065649 Maybridge4_004519 COC(=O)c1noc(C)c1C(=O)/C=C/N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N10 compound treatment 0.203 -0.0405 -1.02 0.204 -4.67E-4 -0.02 -0.7396 -0.7222 3178803 Maybridge4_004520 COC(OC)c1c(cnn1c2ccccc2)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N11 compound treatment 0.213 -0.0305 -0.77 0.208 0.00353 0.17 -0.4272 -0.5414 3178804 Maybridge4_004521 CCOC(=O)c1cc(CSc2nnc(O)n2c3ccccc3)nn1C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N12 compound treatment 0.211 -0.0325 -0.82 0.2 -0.00447 -0.21 -0.7303 -0.8608 3065650 Maybridge4_004522 CCOC(Cc1nnc(S)n1C)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N13 compound treatment 0.198 -0.0455 -1.15 0.203 -0.00147 -0.07 -0.8625 -0.7484 1195492 Maybridge4_004523 CC(C)(C)c1nccc(n1)c2nn(ccc2=O)c3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N14 compound treatment 0.233 -0.0105 -0.27 0.2 -0.00447 -0.21 -0.337 -0.9936 1316271 Maybridge4_004524 Clc1ccc(cc1)c2c(cnn2S(=O)(=O)c3ccccc3)S(=O)(=O)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N15 compound treatment 0.206 -0.0375 -0.95 0.218 0.0135 0.64 -0.218 -0.1906 3065651 Maybridge4_004525 CN(C)/C=C(/Sc1ccc(C)cc1)\C(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N16 compound treatment 0.214 -0.0295 -0.75 0.219 0.0145 0.69 -0.0416 -0.041 3178805 Maybridge4_004526 Cc1c(NC(=O)Nc2ccccc2)sc3nc(nn13)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N17 compound treatment 0.21 -0.0335 -0.85 0.192 -0.0125 -0.59 -1.0156 -0.9843 3065652 Maybridge4_004527 COCc1nc(S)c(C#N)cc1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N18 compound treatment 0.209 -0.0345 -0.87 0.199 -0.00547 -0.26 -0.7995 -0.8788 3065697 Maybridge4_004528 NC(=S)c1cnccc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N19 compound treatment 0.208 -0.0355 -0.9 0.194 -0.0105 -0.49 -0.9845 -0.9606 3065698 Maybridge4_004529 COC(OC)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N20 compound treatment 0.238 -0.0055 -0.14 0.222 0.0175 0.83 0.4878 0.5804 3065699 Maybridge4_004530 COc1ccc(cc1)c2nc(COc3ccccc3Cl)nc(SC)c2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N21 compound treatment 0.257 0.0135 0.34 0.232 0.0275 1.3 1.1617 0.8633 1685558 Maybridge4_004531 CCOC(=O)c1cc(on1)c2csc(Nc3ccccc3Cl)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N22 compound treatment 0.209 -0.0345 -0.87 0.204 -4.67E-4 -0.02 -0.6324 -0.7248 3065700 Maybridge4_004532 CSc1nnc(c2ccc(Cl)cc2Cl)n1Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N23 mock treatment 0.23 -0.0135 -0.34 0.192 -0.0125 -0.59 -0.6581 -0.9663 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 N24 mock treatment 0.259 0.0155 0.39 0.217 0.0125 0.59 0.6961 0.9799 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O01 compound treatment 0.266 0.0225 0.57 0.25 0.0455 2.15 1.9243 0.8643 3065702 Maybridge4_004533 FC(F)(F)Oc1ccccc1NC(=S)NCc2ccc3OCCc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O02 compound treatment 0.263 0.0195 0.49 0.215 0.0105 0.5 0.7007 1.0 3065703 Maybridge4_004534 CC(C)Sc1nnc(O)n1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O03 compound treatment 0.245 0.0015 0.04 0.209 0.00453 0.21 0.1784 0.8195 3065704 Maybridge4_004535 FC(F)(F)c1ccc(cc1)c2csc(n2)c3ccc(cc3)c4csnn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O04 compound treatment 0.254 0.0105 0.27 0.213 0.00853 0.4 0.473 0.9794 1506889 Maybridge4_004536 Clc1ccc(CSCc2cc(=O)[nH]c(=O)[nH]2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O05 compound treatment 0.243 -5.0E-4 -0.01 0.215 0.0105 0.5 0.3432 0.6889 3178806 Maybridge4_004537 FC(F)(F)Oc1ccc(cc1)c2nc(CS(=O)(=O)Cc3ccco3)no2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O06 compound treatment 0.225 -0.0185 -0.47 0.215 0.0105 0.5 0.0214 0.0313 3065705 Maybridge4_004538 FC(F)(F)c1ccc(cc1)c2nnc(SCC=C)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O07 compound treatment 0.224 -0.0195 -0.49 0.212 0.00753 0.36 -0.0968 -0.1592 3178807 Maybridge4_004539 Fc1ccc(c2nc(no2)c3ccc(cc3)C(F)(F)F)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O08 compound treatment 0.244 5.0E-4 0.01 0.218 0.0135 0.64 0.4613 0.7209 3065706 Maybridge4_004540 FC(F)(F)c1ccc(cc1)C(=O)Sc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O09 compound treatment 0.234 -0.0095 -0.24 0.216 0.0115 0.55 0.2157 0.362 1707697 Maybridge4_004541 Fc1ccc(cc1)n2nc(cc2NC(=O)C3CCC3)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O10 compound treatment 0.224 -0.0195 -0.49 0.202 -0.00247 -0.12 -0.4311 -0.8509 3065707 Maybridge4_004542 N/C(=N\O)/CS(=O)(=O)Cc1cccc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O11 compound treatment 0.226 -0.0175 -0.44 0.203 -0.00147 -0.07 -0.3619 -0.8081 3178808 Maybridge4_004543 COC(=O)C1SCCN1C(=O)c2cc(oc2C)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O12 compound treatment 0.197 -0.0465 -1.18 0.171 -0.0335 -1.58 -1.95 -0.9893 3065708 Maybridge4_004544 FC(F)(F)c1ccc(COc2ccc(C#N)cc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O13 compound treatment 0.205 -0.0385 -0.97 0.22 0.0155 0.73 -0.1691 -0.1386 3178809 Maybridge4_004545 Cc1oc(cc1C(=O)N2CCN(CC2)c3ncccc3C(F)(F)F)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O14 compound treatment 0.265 0.0215 0.54 0.249 0.0445 2.11 1.873 0.8614 1687767 Maybridge4_004546 Clc1cccc(Cl)c1Cc2nc(cs2)C(=O)NCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O15 compound treatment 0.225 -0.0185 -0.47 0.198 -0.00647 -0.31 -0.5469 -0.9788 1449045 Maybridge4_004547 COC(=O)c1c(C)oc(C)c1S(=O)(=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O16 compound treatment 0.217 -0.0265 -0.67 0.208 0.00353 0.17 -0.3556 -0.5151 1404470 Maybridge4_004548 CCn1nc(C)cc1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O17 compound treatment 0.217 -0.0265 -0.67 0.198 -0.00647 -0.31 -0.6899 -0.9368 3178810 Maybridge4_004549 CN(C)N/C(=N\O)/c1c(F)cccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O18 compound treatment 0.221 -0.0225 -0.57 0.196 -0.00847 -0.4 -0.6853 -0.9852 3065709 Maybridge4_004550 N/C(=N\O)/COc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O19 compound treatment 0.253 0.0095 0.24 0.219 0.0145 0.69 0.6556 0.9008 3178811 Maybridge4_004551 Oc1cc(nc(Cc2c(Cl)cccc2Cl)n1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O20 compound treatment 0.284 0.0405 1.02 0.199 -0.00547 -0.26 0.5413 0.5126 3065711 Maybridge4_004552 CCn1nc(C)c(Br)c1C(=O)Oc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O21 compound treatment 0.31 0.0665 1.68 0.296 0.0915 4.33 4.2486 0.9152 3178882 Maybridge4_004553 Cc1ccc(CSc2nnc([nH]2)c3ccc(cc3)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O22 compound treatment 0.308 0.0645 1.63 0.261 0.0565 2.67 3.0429 0.9719 3178883 Maybridge4_004554 Cc1cc(OCc2noc(CSc3ccc(cn3)C(F)(F)F)n2)cc(C)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O23 mock treatment 0.24 -0.0035 -0.09 0.194 -0.0105 -0.49 -0.4124 -0.8205 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 O24 mock treatment 0.271 0.0275 0.7 0.234 0.0295 1.4 1.4789 0.9482 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P01 compound treatment 0.271 0.0275 0.7 0.254 0.0495 2.34 2.1474 0.8791 1165145 Maybridge4_004555 CC(C)(C)c1cc(C(=O)Nc2ccc(Cl)cc2)n(Cc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P02 compound treatment 0.282 0.0385 0.97 0.242 0.0375 1.77 1.9429 0.96 3178884 Maybridge4_004556 CCOC(=O)c1cc(on1)c2ccnn2C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P03 compound treatment 0.264 0.0205 0.52 0.237 0.0325 1.54 1.454 0.8959 3065712 Maybridge4_004557 Cc1cc(no1)c2onc(C)c2C(=O)Sc3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P04 compound treatment 0.243 -5.0E-4 -0.01 0.222 0.0175 0.83 0.5772 0.6962 3178885 Maybridge4_004558 Cc1nc(nc(Sc2cccc(c2)C(F)(F)F)c1C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P05 compound treatment 0.281 0.0375 0.95 0.267 0.0625 2.96 2.7607 0.8893 3065713 Maybridge4_004559 CCOC(=O)c1noc(C)c1c2csc(COc3cc(Cl)cc(Cl)c3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P06 compound treatment 0.249 0.0055 0.14 0.243 0.0385 1.82 1.3864 0.7589 3178886 Maybridge4_004560 FC(F)(F)c1ccc(cc1)c2nc(cs2)c3cc(no3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P07 compound treatment 0.254 0.0105 0.27 0.267 0.0625 2.96 2.278 0.7675 1465099 Maybridge4_004561 Cc1cc(no1)c2onc(C)c2C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P08 compound treatment 0.183 -0.0605 -1.53 0.14 -0.0645 -3.05 -3.2365 -0.9492 1505757 Maybridge4_004562 Cc1nc2ccccn2c1c3ccnn3S(=O)(=O)c4ccc(C)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P09 compound treatment 0.242 -0.0015 -0.04 0.246 0.0415 1.96 1.3615 0.6933 3065714 Maybridge4_004563 COC(=O)c1noc(C)c1c2ccnn2C(=O)c3cc(cc(c3)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P10 compound treatment 0.245 0.0015 0.04 0.256 0.0515 2.44 1.7494 0.718 3178887 Maybridge4_004564 COC(=O)c1cnn(c1/C=N/c2ccc(C)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P11 compound treatment 0.259 0.0155 0.39 0.253 0.0485 2.29 1.8994 0.8161 3178888 Maybridge4_004565 CC(C)(C)c1ccc(cc1Cn2nnc(n2)c3cccc(c3)C(F)(F)F)c4ncon4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P12 compound treatment 0.243 -5.0E-4 -0.01 0.233 0.0285 1.35 0.9449 0.7004 1198897 Maybridge4_004566 CC(=O)N(C(=O)C)c1nccc(n1)c2c(C)onc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P13 compound treatment 0.247 0.0035 0.09 0.228 0.0235 1.11 0.8492 0.7609 1188766 Maybridge4_004567 Clc1ccc(cc1)n2ccc(=O)c(n2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P14 compound treatment 0.243 -5.0E-4 -0.01 0.252 0.0475 2.25 1.58 0.7031 1729683 Maybridge4_004568 CC(C)NC(=O)n1ncc(c1c2ccc(Cl)cc2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P15 compound treatment 0.267 0.0235 0.59 0.267 0.0625 2.96 2.5104 0.8326 1416020 Maybridge4_004569 Cc1[nH]c(=S)[nH]c(=O)c1Oc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P16 compound treatment 0.231 -0.0125 -0.32 0.237 0.0325 1.54 0.864 0.5503 3065738 Maybridge4_004570 Cc1c(sc2nc(nn12)C(F)(F)F)C(=O)Sc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P17 compound treatment 0.258 0.0145 0.37 0.249 0.0445 2.11 1.7479 0.8179 1418463 Maybridge4_004571 CCOC(=O)c1cc(C#N)c(S)nc1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P18 compound treatment 0.242 -0.0015 -0.04 0.241 0.0365 1.73 1.1944 0.6914 3065739 Maybridge4_004572 Cn1c(S)nnc1c2ncc(cc2Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P19 compound treatment 0.283 0.0395 1.0 0.238 0.0335 1.59 1.8271 0.9752 3065740 Maybridge4_004573 Cc1onc(C(=O)NN)c1c2csc(COc3ccc(Cl)cc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P20 compound treatment 0.258 0.0145 0.37 0.253 0.0485 2.29 1.8816 0.8098 1093995 Maybridge4_004574 NC(=S)COc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P21 compound treatment 0.299 0.0555 1.4 0.261 0.0565 2.67 2.882 0.9548 3178889 Maybridge4_004575 Cc1cc(no1)c2nc(cs2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P22 compound treatment 0.263 0.0195 0.49 0.259 0.0545 2.58 2.1715 0.8273 3065741 Maybridge4_004576 CC(C)S(=O)(=O)/C(=C/N1CCC(CC1)C(F)(F)F)/C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P23 mock treatment 0.271 0.0275 0.7 0.274 0.0695 3.29 2.8159 0.8381 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2061 P24 mock treatment 0.251 0.0075 0.19 0.25 0.0455 2.15 1.6561 0.7664 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A01 compound treatment 0.251 0.0439 1.11 0.249 0.0434 2.05 2.2348 0.9584 3178890 Maybridge4_004577 CC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A02 compound treatment 0.289 0.0819 2.07 0.291 0.0854 4.04 4.3181 0.9519 1333720 Maybridge4_004578 COc1ccc(OCc2ncc(s2)c3ccc4OCCCOc4c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A03 compound treatment 0.253 0.0459 1.16 0.227 0.0214 1.01 1.5352 0.9977 1593366 Maybridge4_004579 Cc1nn(c(N)c1c2nc(cs2)c3ccccc3)c4cc(Cl)ccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A04 compound treatment 0.202 -0.00512 -0.13 0.209 0.00339 0.16 0.0217 0.1055 3178891 Maybridge4_004580 Cc1ccc(cc1F)c2nc(cs2)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A05 compound treatment 0.212 0.00488 0.12 0.219 0.0134 0.63 0.5348 0.8293 3065742 Maybridge4_004581 FC(F)(F)Oc1ccc(cc1)C(=O)Nc2ccc(nc2)N3CCC(CC3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A06 compound treatment 0.231 0.0239 0.6 0.229 0.0234 1.11 1.2087 0.9595 3178892 Maybridge4_004582 Cc1c(C#N)c(SCc2cccc(c2)C(F)(F)F)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A07 compound treatment 0.227 0.0199 0.5 0.218 0.0124 0.59 0.7695 0.9971 3178893 Maybridge4_004583 CCOC(=O)c1cc(C#N)c(Sc2ccc(C)cc2)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A08 compound treatment 0.214 0.00688 0.17 0.228 0.0224 1.06 0.8714 0.8124 3065743 Maybridge4_004584 Cn1nc(c2cccc(c2)C3OCCO3)c(=O)n(C)c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A09 compound treatment 0.247 0.0399 1.01 0.265 0.0594 2.81 2.6982 0.9045 3178894 Maybridge4_004585 Cc1nc(cs1)C(=N)NC(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A10 compound treatment 0.188 -0.0191 -0.48 0.233 0.0274 1.29 0.5737 0.4151 3065744 Maybridge4_004586 CC1=N/C(=C\c2sccc2C)/C(=O)O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A11 compound treatment 0.212 0.00488 0.12 0.242 0.0364 1.72 1.3036 0.7559 1220314 Maybridge4_004587 Cc1cc(C)n(Cc2ccccc2)c(=O)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A12 compound treatment 0.238 0.0309 0.78 0.247 0.0414 1.96 1.9356 0.9188 3178895 Maybridge4_004588 Cc1ccccc1c2nnc(o2)c3cc(nn3Cc4ccc(F)cc4)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A13 compound treatment 0.229 0.0219 0.55 0.252 0.0464 2.19 1.9418 0.8586 3178896 Maybridge4_004589 FC(F)(F)COc1ccc(cn1)c2nnc(SCc3ccccc3C(F)(F)F)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A14 compound treatment 0.232 0.0249 0.63 0.243 0.0374 1.77 1.6946 0.9033 3065746 Maybridge4_004590 CN(C)/C=C/C(=O)C1(CC2CC3CC(C2)C1)C3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A15 compound treatment 0.22 0.0129 0.33 0.225 0.0194 0.92 0.8784 0.903 3178897 Maybridge4_004591 CCOC(=O)c1cc(C#N)c(nc1C(F)(F)F)N2CCN(CC2)C(=O)c3snnc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A16 compound treatment 0.228 0.0209 0.53 0.232 0.0264 1.25 1.2554 0.9268 3065747 Maybridge4_004592 CC1CCCCN1C(=S)Nc2cccc(C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A17 compound treatment 0.224 0.0169 0.43 0.232 0.0264 1.25 1.1839 0.8979 3178898 Maybridge4_004593 FC(F)(F)c1ccc(nc1)c2nnc(c3ccccn3)c(n2)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A18 compound treatment 0.227 0.0199 0.5 0.237 0.0314 1.48 1.4046 0.8966 3065748 Maybridge4_004594 CC(C)n1c(=S)[nH]c2cc(ccc12)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A19 compound treatment 0.21 0.00288 0.07 0.209 0.00339 0.16 0.1648 0.9363 3178899 Maybridge4_004595 COc1ccc(OCC(=N)NC(=S)Nc2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A20 compound treatment 0.228 0.0209 0.53 0.21 0.00439 0.21 0.52 0.9168 3065749 Maybridge4_004596 Clc1ccc(NC(=C(C#N)C#N)NC(=O)c2ccccc2Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A21 compound treatment 0.275 0.0679 1.72 0.277 0.0714 3.37 3.5999 0.9508 3178900 Maybridge4_004597 FC(F)(F)c1cc(nc(Sc2ccccc2NC(=O)c3cccs3)c1C#N)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A22 mock treatment 0.219 0.0119 0.3 0.217 0.0114 0.54 0.5931 0.962 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A23 mock treatment 0.219 0.0119 0.3 0.246 0.0404 1.91 1.5625 0.8084 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 A24 mock treatment 0.231 0.0239 0.6 0.273 0.0674 3.19 2.6795 0.8264 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B01 mock treatment 0.242 0.0349 0.88 0.235 0.0294 1.39 1.606 0.9759 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B02 mock treatment 0.211 0.00388 0.1 0.202 -0.00361 -0.17 -0.0514 -0.2608 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B03 mock treatment 0.215 0.00788 0.2 0.204 -0.00161 -0.08 0.087 0.408 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B04 mock treatment 0.212 0.00488 0.12 0.201 -0.00461 -0.22 -0.0669 -0.2671 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B05 mock treatment 0.214 0.00688 0.17 0.201 -0.00461 -0.22 -0.0311 -0.1117 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B06 mock treatment 0.209 0.00188 0.05 0.205 -6.11E-4 -0.03 0.0132 0.237 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B07 mock treatment 0.211 0.00388 0.1 0.206 3.89E-4 0.02 0.0824 0.8254 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B08 mock treatment 0.214 0.00688 0.17 0.21 0.00439 0.21 0.2697 0.9961 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B09 mock treatment 0.212 0.00488 0.12 0.201 -0.00461 -0.22 -0.0669 -0.2671 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B10 mock treatment 0.206 -0.00112 -0.03 0.213 0.00739 0.35 0.227 0.6476 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B11 mock treatment 0.205 -0.00212 -0.05 0.202 -0.00361 -0.17 -0.1586 -0.8865 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B12 mock treatment 0.204 -0.00312 -0.08 0.209 0.00339 0.16 0.0575 0.3219 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B13 mock treatment 0.214 0.00688 0.17 0.201 -0.00461 -0.22 -0.0311 -0.1117 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B14 mock treatment 0.209 0.00188 0.05 0.202 -0.00361 -0.17 -0.0871 -0.4916 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B15 mock treatment 0.206 -0.00112 -0.03 0.203 -0.00261 -0.12 -0.1073 -0.8474 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B16 mock treatment 0.206 -0.00112 -0.03 0.201 -0.00461 -0.22 -0.1742 -0.7924 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B17 mock treatment 0.209 0.00188 0.05 0.201 -0.00461 -0.22 -0.1205 -0.5403 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B18 mock treatment 0.203 -0.00412 -0.1 0.199 -0.00661 -0.31 -0.2947 -0.8944 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B19 mock treatment 0.201 -0.00612 -0.15 0.204 -0.00161 -0.08 -0.1633 -0.9467 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B20 mock treatment 0.202 -0.00512 -0.13 0.203 -0.00261 -0.12 -0.1788 -0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B21 mock treatment 0.201 -0.00612 -0.15 0.209 0.00339 0.16 0.0039 0.0173 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B22 mock treatment 0.203 -0.00412 -0.1 0.201 -0.00461 -0.22 -0.2278 -0.9429 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B23 mock treatment 0.212 0.00488 0.12 0.2 -0.00561 -0.27 -0.1003 -0.343 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 B24 mock treatment 0.217 0.00988 0.25 0.209 0.00339 0.16 0.2899 0.977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C01 compound treatment 0.234 0.0269 0.68 0.234 0.0284 1.34 1.4295 0.9503 3065750 Maybridge4_004598 FC(F)(F)c1cccc(NC(=O)CCn2cccc(c2=O)C(F)(F)F)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C02 compound treatment 0.159 -0.0481 -1.22 0.143 -0.0626 -2.96 -2.9532 -0.9228 3178901 Maybridge4_004599 Oc1ccc2c(CSc3ccc(Cl)cc3)cc(=O)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C03 compound treatment 0.196 -0.0111 -0.28 0.191 -0.0146 -0.69 -0.6872 -0.9215 3178902 Maybridge4_004600 CN(CCOC(=O)c1snnc1C)c2ccc(C#N)cn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C04 compound treatment 0.203 -0.00412 -0.1 0.191 -0.0146 -0.69 -0.5621 -0.8047 1339676 Maybridge4_004601 Cn1nc(cc1C(=O)Nc2cccnc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C05 compound treatment 0.204 -0.00312 -0.08 0.192 -0.0136 -0.64 -0.5108 -0.7879 3065771 Maybridge4_004602 CCCNC(=O)Nc1ccc(nc1)N2CCC(CC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C06 compound treatment 0.197 -0.0101 -0.26 0.199 -0.00661 -0.31 -0.4019 -0.9951 1741890 Maybridge4_004603 Cc1cc(C(=O)Nc2ccc(C)cc2)n(Cc3ccc(C)cc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C07 compound treatment 0.196 -0.0111 -0.28 0.201 -0.00461 -0.22 -0.3529 -0.9921 3065772 Maybridge4_004604 CCOC(=O)c1cc(C#N)c(Nc2ccccc2OC)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C08 compound treatment 0.216 0.00888 0.22 0.203 -0.00261 -0.12 0.0715 0.279 3065773 Maybridge4_004605 N#Cc1ccc(nc1)N2CCCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C09 compound treatment 0.191 -0.0161 -0.41 0.187 -0.0186 -0.88 -0.9103 -0.9388 3065774 Maybridge4_004606 Cc1nc(cs1)C(=N)NC(=O)c2ccc(OC(F)(F)F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C10 compound treatment 0.198 -0.00912 -0.23 0.195 -0.0106 -0.5 -0.5178 -0.9378 3065775 Maybridge4_004607 N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C11 compound treatment 0.22 0.0129 0.33 0.214 0.00839 0.4 0.5107 0.9952 3065776 Maybridge4_004608 Cn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1c3ccc(OCC(F)(F)F)nc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C12 compound treatment 0.206 -0.00112 -0.03 0.202 -0.00361 -0.17 -0.1407 -0.8134 3065777 Maybridge4_004609 Cc1cc(nn1C(C)(C)C)C(=O)Nc2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C13 compound treatment 0.215 0.00788 0.2 0.2 -0.00561 -0.27 -0.0467 -0.1408 3178903 Maybridge4_004610 CSc1nnc(c2cc(OCC(F)(F)F)nc(OCC(F)(F)F)c2)n1Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C14 compound treatment 0.209 0.00188 0.05 0.229 0.0234 1.11 0.8154 0.7368 3065778 Maybridge4_004611 Fc1ccc(SCC(=O)C2(CC3CC4CC(C3)C2)C4)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C15 compound treatment 0.192 -0.0151 -0.38 0.217 0.0114 0.54 0.1104 0.1672 3178904 Maybridge4_004612 FC(F)(F)c1ccc(nc1)c2nnc(SCC(=O)Nc3cccc(Cl)c3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C16 compound treatment 0.198 -0.00912 -0.23 0.201 -0.00461 -0.22 -0.3172 -0.9996 3065781 Maybridge4_004613 Cc1cccc(NC(=S)N2CCCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C17 compound treatment 0.225 0.0179 0.45 0.19 -0.0156 -0.74 -0.2022 -0.2336 3178905 Maybridge4_004614 Fc1cccc(c1)C(=O)CSC2=NNC(S2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C18 compound treatment 0.201 -0.00612 -0.15 0.197 -0.00861 -0.41 -0.3973 -0.9122 3065782 Maybridge4_004615 Cn1c(SCC=C)ncc1c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C19 compound treatment 0.194 -0.0131 -0.33 0.198 -0.00761 -0.36 -0.489 -0.9992 3178906 Maybridge4_004616 Cc1ccc(NC(=S)NC(=N)COc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C20 compound treatment 0.2 -0.00712 -0.18 0.195 -0.0106 -0.5 -0.482 -0.9044 3065783 Maybridge4_004617 Sc1nnc(SCC2CC2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C21 compound treatment 0.188 -0.0191 -0.48 0.189 -0.0166 -0.79 -0.8971 -0.9728 1187470 Maybridge4_004618 NC(=S)c1ccc(nc1)n2cncn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C22 mock treatment 0.194 -0.0131 -0.33 0.188 -0.0176 -0.83 -0.8233 -0.9186 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C23 mock treatment 0.194 -0.0131 -0.33 0.192 -0.0136 -0.64 -0.6895 -0.9525 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 C24 mock treatment 0.207 -1.21E-4 0.0 0.23 0.0244 1.15 0.8131 0.7052 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D01 mock treatment 0.214 0.00688 0.17 0.218 0.0124 0.59 0.5371 0.8791 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D02 mock treatment 0.201 -0.00612 -0.15 0.203 -0.00261 -0.12 -0.1967 -0.9937 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D03 mock treatment 0.202 -0.00512 -0.13 0.203 -0.00261 -0.12 -0.1788 -0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D04 mock treatment 0.198 -0.00912 -0.23 0.21 0.00439 0.21 -0.0163 -0.0527 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D05 mock treatment 0.197 -0.0101 -0.26 0.203 -0.00261 -0.12 -0.2682 -0.9441 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D06 mock treatment 0.201 -0.00612 -0.15 0.201 -0.00461 -0.22 -0.2636 -0.9859 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D07 mock treatment 0.21 0.00288 0.07 0.201 -0.00461 -0.22 -0.1027 -0.4467 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D08 mock treatment 0.203 -0.00412 -0.1 0.207 0.00139 0.07 -0.0272 -0.2212 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D09 mock treatment 0.205 -0.00212 -0.05 0.195 -0.0106 -0.5 -0.3926 -0.7783 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D10 mock treatment 0.197 -0.0101 -0.26 0.199 -0.00661 -0.31 -0.4019 -0.9951 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D11 mock treatment 0.202 -0.00512 -0.13 0.197 -0.00861 -0.41 -0.3794 -0.8882 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D12 mock treatment 0.197 -0.0101 -0.26 0.206 3.89E-4 0.02 -0.1679 -0.6546 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D13 mock treatment 0.213 0.00588 0.15 0.187 -0.0186 -0.88 -0.517 -0.5794 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D14 mock treatment 0.199 -0.00812 -0.21 0.206 3.89E-4 0.02 -0.1322 -0.6412 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D15 mock treatment 0.195 -0.0121 -0.31 0.197 -0.00861 -0.41 -0.5045 -0.9902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D16 mock treatment 0.199 -0.00812 -0.21 0.204 -0.00161 -0.08 -0.199 -0.9089 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D17 mock treatment 0.198 -0.00912 -0.23 0.204 -0.00161 -0.08 -0.2169 -0.8932 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D18 mock treatment 0.195 -0.0121 -0.31 0.201 -0.00461 -0.22 -0.3708 -0.9861 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D19 mock treatment 0.198 -0.00912 -0.23 0.2 -0.00561 -0.27 -0.3506 -0.9976 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D20 mock treatment 0.205 -0.00212 -0.05 0.198 -0.00761 -0.36 -0.2923 -0.8036 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D21 mock treatment 0.188 -0.0191 -0.48 0.201 -0.00461 -0.22 -0.496 -0.9353 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D22 mock treatment 0.206 -0.00112 -0.03 0.199 -0.00661 -0.31 -0.241 -0.7681 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D23 mock treatment 0.196 -0.0111 -0.28 0.207 0.00139 0.07 -0.1524 -0.5277 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 D24 mock treatment 0.204 -0.00312 -0.08 0.218 0.0124 0.59 0.3583 0.6064 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E01 compound treatment 0.219 0.0119 0.3 0.216 0.0104 0.49 0.5597 0.9722 3178907 Maybridge4_004619 FC(F)(F)c1cccn(CCC(=O)Sc2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E02 compound treatment 0.17 -0.0371 -0.94 0.165 -0.0406 -1.92 -2.0211 -0.9458 1539590 Maybridge4_004620 Oc1ccc2c(CSc3ccccn3)cc(=O)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E03 compound treatment 0.216 0.00888 0.22 0.218 0.0124 0.59 0.5729 0.9133 3178908 Maybridge4_004621 NC(=S)c1ccc(nc1)N2CCC(CC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E04 compound treatment 0.219 0.0119 0.3 0.204 -0.00161 -0.08 0.1585 0.5116 3178909 Maybridge4_004622 Cc1cccc(Cl)c1OC(=O)c2cc(nn2C)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E05 compound treatment 0.203 -0.00412 -0.1 0.2 -0.00561 -0.27 -0.2612 -0.9167 3065784 Maybridge4_004623 OC(=O)CCn1cc(ccc1=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E06 compound treatment 0.272 0.0649 1.64 0.253 0.0474 2.24 2.744 0.9883 1605604 Maybridge4_004624 Cc1cc(C(=O)Sc2ccccc2)n(Cc3ccc(C)cc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E07 compound treatment 0.21 0.00288 0.07 0.201 -0.00461 -0.22 -0.1027 -0.4467 3065785 Maybridge4_004625 FC(F)(F)c1cccn(Cc2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E08 compound treatment 0.235 0.0279 0.7 0.196 -0.00961 -0.45 0.1771 0.2112 3178983 Maybridge4_004626 O=c1[nH]nc(SCc2ccccc2)n1c3ccc(OCc4ccccc4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E09 compound treatment 0.208 8.79E-4 0.02 0.202 -0.00361 -0.17 -0.105 -0.6099 3065786 Maybridge4_004627 Cn1c(S)nnc1Cn2cc(ccc2=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E10 compound treatment 0.233 0.0259 0.65 0.222 0.0164 0.77 1.0105 0.9965 3178984 Maybridge4_004628 CC(=O)N/C(=C/c1ccc(Cl)c(Cl)c1)/C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E11 compound treatment 0.212 0.00488 0.12 0.225 0.0194 0.92 0.7354 0.7951 3065787 Maybridge4_004629 Cn1c(SCc2ccc(cc2)C(F)(F)F)nnc1c3ccc(OCC(F)(F)F)nc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E12 compound treatment 0.195 -0.0121 -0.31 0.195 -0.0106 -0.5 -0.5714 -0.9721 3178985 Maybridge4_004630 Clc1ccc(cc1)c2nnc(SCC3CC3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E13 compound treatment 0.22 0.0129 0.33 0.199 -0.00661 -0.31 0.0093 0.0205 3178986 Maybridge4_004631 Cc1ccccc1NC(=O)c2cccc(Cn3cc(ccc3=O)C(F)(F)F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E14 compound treatment 0.252 0.0449 1.13 0.247 0.0414 1.96 2.1859 0.9664 1516971 Maybridge4_004632 Cc1ccc(cc1)C(=O)CSc2nnc(o2)c3cc(nn3Cc4cccc(C)c4)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E15 compound treatment 0.213 0.00588 0.15 0.203 -0.00261 -0.12 0.0178 0.0923 3178987 Maybridge4_004633 NNC(=N)c1ccc(cn1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E16 compound treatment 0.203 -0.00412 -0.1 0.206 3.89E-4 0.02 -0.0607 -0.5734 3065788 Maybridge4_004634 CC(C)N(CCC#N)CN1C(=O)c2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E17 compound treatment 0.275 0.0679 1.72 0.3 0.0944 4.46 4.3687 0.9138 3065812 Maybridge4_004635 CC(C)c1ccc(NC(=O)CSC2=NNC(S2)c3ccccn3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E18 compound treatment 0.217 0.00988 0.25 0.239 0.0334 1.58 1.2927 0.8089 3065813 Maybridge4_004636 Clc1ccc(N/C(=N\C#N)/Oc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E19 compound treatment 0.199 -0.00812 -0.21 0.218 0.0124 0.59 0.269 0.4334 1232015 Maybridge4_004637 Sc1nc2CCCCc2c(c3cccs3)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E20 compound treatment 0.22 0.0129 0.33 0.217 0.0114 0.54 0.611 0.971 3065814 Maybridge4_004638 CC(Sc1ccc(C)cc1)C(=O)c2ccc(C)c(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E21 compound treatment 0.204 -0.00312 -0.08 0.201 -0.00461 -0.22 -0.2099 -0.9056 3065815 Maybridge4_004639 CCOC(=O)c1nc(C)nc(Sc2nnc([nH]2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E22 mock treatment 0.202 -0.00512 -0.13 0.193 -0.0126 -0.6 -0.5131 -0.8411 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E23 mock treatment 0.196 -0.0111 -0.28 0.199 -0.00661 -0.31 -0.4198 -0.9986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 E24 mock treatment 0.205 -0.00212 -0.05 0.209 0.00339 0.16 0.0754 0.4461 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F01 mock treatment 0.213 0.00588 0.15 0.231 0.0254 1.2 0.9538 0.7887 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F02 mock treatment 0.204 -0.00312 -0.08 0.201 -0.00461 -0.22 -0.2099 -0.9056 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F03 mock treatment 0.201 -0.00612 -0.15 0.199 -0.00661 -0.31 -0.3304 -0.9475 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F04 mock treatment 0.198 -0.00912 -0.23 0.21 0.00439 0.21 -0.0163 -0.0527 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F05 mock treatment 0.21 0.00288 0.07 0.194 -0.0116 -0.55 -0.3366 -0.608 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F06 mock treatment 0.207 -1.21E-4 0.0 0.205 -6.11E-4 -0.03 -0.0226 -0.7776 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F07 mock treatment 0.207 -1.21E-4 0.0 0.199 -0.00661 -0.31 -0.2231 -0.714 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F08 mock treatment 0.213 0.00588 0.15 0.208 0.00239 0.11 0.185 0.9908 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F09 mock treatment 0.195 -0.0121 -0.31 0.212 0.00639 0.3 -0.0031 -0.0073 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F10 mock treatment 0.21 0.00288 0.07 0.198 -0.00761 -0.36 -0.2029 -0.5528 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F11 mock treatment 0.2 -0.00712 -0.18 0.209 0.00339 0.16 -0.014 -0.0582 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F12 mock treatment 0.204 -0.00312 -0.08 0.203 -0.00261 -0.12 -0.1431 -0.9766 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F13 mock treatment 0.212 0.00488 0.12 0.196 -0.00961 -0.45 -0.234 -0.4971 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F14 mock treatment 0.206 -0.00112 -0.03 0.205 -6.11E-4 -0.03 -0.0405 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F15 mock treatment 0.202 -0.00512 -0.13 0.204 -0.00161 -0.08 -0.1454 -0.968 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F16 mock treatment 0.2 -0.00712 -0.18 0.212 0.00639 0.3 0.0863 0.2453 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F17 mock treatment 0.202 -0.00512 -0.13 0.208 0.00239 0.11 -0.0117 -0.068 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F18 mock treatment 0.196 -0.0111 -0.28 0.211 0.00539 0.25 -0.0187 -0.0492 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F19 mock treatment 0.21 0.00288 0.07 0.201 -0.00461 -0.22 -0.1027 -0.4467 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F20 mock treatment 0.202 -0.00512 -0.13 0.204 -0.00161 -0.08 -0.1454 -0.968 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F21 mock treatment 0.2 -0.00712 -0.18 0.205 -6.11E-4 -0.03 -0.1477 -0.8102 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F22 mock treatment 0.2 -0.00712 -0.18 0.202 -0.00361 -0.17 -0.248 -0.9996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F23 mock treatment 0.205 -0.00212 -0.05 0.192 -0.0136 -0.64 -0.4929 -0.7634 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 F24 mock treatment 0.209 0.00188 0.05 0.221 0.0154 0.73 0.548 0.7517 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G01 compound treatment 0.215 0.00788 0.2 0.23 0.0244 1.15 0.9561 0.8172 3065816 Maybridge4_004640 Cc1nc(N)nc(CSc2ccccc2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G02 compound treatment 0.163 -0.0441 -1.12 0.171 -0.0346 -1.64 -1.9457 -0.9826 3065817 Maybridge4_004641 Oc1ccc2c(CSc3nnc([nH]3)c4cccs4)cc(=O)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G03 compound treatment 0.199 -0.00812 -0.21 0.208 0.00239 0.11 -0.0653 -0.2787 1387671 Maybridge4_004642 CN(CCOC(=O)Nc1cccc(Cl)c1)c2ccc(C#N)cn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G04 compound treatment 0.192 -0.0151 -0.38 0.179 -0.0266 -1.26 -1.1599 -0.8822 1420583 Maybridge4_004643 Clc1ccc(CSc2n[nH]c(=O)n2C3CC4CC3C=C4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G05 compound treatment 0.196 -0.0111 -0.28 0.202 -0.00361 -0.17 -0.3195 -0.9714 3178988 Maybridge4_004644 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G06 compound treatment 0.261 0.0539 1.36 0.261 0.0554 2.62 2.8147 0.9536 3065818 Maybridge4_004645 Cc1cc(nn1Cc2ccc(C)cc2)C(=O)Sc3cccc(Cl)c3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G07 compound treatment 0.207 -1.21E-4 0.0 0.201 -0.00461 -0.22 -0.1563 -0.717 3178989 Maybridge4_004646 FC(F)(F)c1cccn(CC(=O)c2ccc(Cl)cc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G08 compound treatment 0.224 0.0169 0.43 0.21 0.00439 0.21 0.4485 0.9451 1219573 Maybridge4_004647 CC(C)(C)c1cc(NC(=O)CSc2n[nH]c(=O)n2c3ccc4OCCOc4c3)cc(c1)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G09 compound treatment 0.211 0.00388 0.1 0.218 0.0124 0.59 0.4835 0.8142 3065819 Maybridge4_004648 CCOC(=O)c1cnc(nc1Sc2nnc([nH]2)c3cccs3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G10 compound treatment 0.203 -0.00412 -0.1 0.206 3.89E-4 0.02 -0.0607 -0.5734 1396971 Maybridge4_004649 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G11 compound treatment 0.246 0.0389 0.98 0.229 0.0234 1.11 1.4769 0.9983 3065820 Maybridge4_004650 CCOC(=O)c1cc(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G12 compound treatment 0.207 -1.21E-4 0.0 0.218 0.0124 0.59 0.412 0.7034 1227698 Maybridge4_004651 Cc1cccc(Cn2nc(cc2C(=O)Nc3cccnc3)C(C)(C)C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G13 compound treatment 0.22 0.0129 0.33 0.213 0.00739 0.35 0.4772 0.9994 3065822 Maybridge4_004652 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)Sc3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G14 compound treatment 0.202 -0.00512 -0.13 0.205 -6.11E-4 -0.03 -0.112 -0.8441 3178991 Maybridge4_004653 CCOC(=O)C1CCN(CC1)c2nc(c(cc2C#N)C(=O)OCC)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G15 compound treatment 0.192 -0.0151 -0.38 0.196 -0.00961 -0.45 -0.5916 -0.9963 1653461 Maybridge4_004654 CC(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G16 compound treatment 0.201 -0.00612 -0.15 0.203 -0.00261 -0.12 -0.1967 -0.9937 3178992 Maybridge4_004655 CC(C)N(CCC#N)C(=S)Nc1c(C)cccc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G17 compound treatment 0.205 -0.00212 -0.05 0.202 -0.00361 -0.17 -0.1586 -0.8865 3065823 Maybridge4_004656 COC(=N)NC(=S)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G18 compound treatment 0.199 -0.00812 -0.21 0.201 -0.00461 -0.22 -0.2993 -0.9996 1122990 Maybridge4_004657 CC(C)NC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G19 compound treatment 0.209 0.00188 0.05 0.202 -0.00361 -0.17 -0.0871 -0.4916 3178993 Maybridge4_004658 N1N=C(NC1c2cccnc2)c3cnccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G20 compound treatment 0.249 0.0419 1.06 0.258 0.0524 2.48 2.4999 0.9281 1235857 Maybridge4_004659 Cc1c(C#N)c(=N)n(nc1C(=O)Nc2ccccc2)c3ccc(cc3)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G21 compound treatment 0.209 0.00188 0.05 0.207 0.00139 0.07 0.08 0.9874 3178994 Maybridge4_004660 CCOC(=O)c1sc2nc(c(cc2c1NC(=O)C)C(=O)OCC)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G22 mock treatment 0.193 -0.0141 -0.36 0.201 -0.00461 -0.22 -0.4066 -0.972 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G23 mock treatment 0.195 -0.0121 -0.31 0.196 -0.00961 -0.45 -0.538 -0.9816 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 G24 mock treatment 0.202 -0.00512 -0.13 0.218 0.0124 0.59 0.3226 0.5378 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H01 mock treatment 0.209 0.00188 0.05 0.215 0.00939 0.44 0.3474 0.7783 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H02 mock treatment 0.198 -0.00912 -0.23 0.204 -0.00161 -0.08 -0.2169 -0.8932 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H03 mock treatment 0.198 -0.00912 -0.23 0.199 -0.00661 -0.31 -0.384 -0.9888 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H04 mock treatment 0.204 -0.00312 -0.08 0.204 -0.00161 -0.08 -0.1096 -0.9998 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H05 mock treatment 0.199 -0.00812 -0.21 0.198 -0.00761 -0.36 -0.3996 -0.9646 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H06 mock treatment 0.199 -0.00812 -0.21 0.196 -0.00961 -0.45 -0.4664 -0.9356 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H07 mock treatment 0.203 -0.00412 -0.1 0.204 -0.00161 -0.08 -0.1275 -0.9881 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H08 mock treatment 0.201 -0.00612 -0.15 0.2 -0.00561 -0.27 -0.297 -0.9671 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H09 mock treatment 0.205 -0.00212 -0.05 0.199 -0.00661 -0.31 -0.2589 -0.8165 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H10 mock treatment 0.196 -0.0111 -0.28 0.205 -6.11E-4 -0.03 -0.2192 -0.7756 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H11 mock treatment 0.199 -0.00812 -0.21 0.196 -0.00961 -0.45 -0.4664 -0.9356 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H12 mock treatment 0.195 -0.0121 -0.31 0.202 -0.00361 -0.17 -0.3374 -0.9618 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H13 mock treatment 0.206 -0.00112 -0.03 0.195 -0.0106 -0.5 -0.3747 -0.7459 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H14 mock treatment 0.197 -0.0101 -0.26 0.196 -0.00961 -0.45 -0.5022 -0.9631 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H15 mock treatment 0.2 -0.00712 -0.18 0.2 -0.00561 -0.27 -0.3149 -0.9822 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H16 mock treatment 0.189 -0.0181 -0.46 0.205 -6.11E-4 -0.03 -0.3444 -0.7502 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H17 mock treatment 0.206 -0.00112 -0.03 0.198 -0.00761 -0.36 -0.2744 -0.7604 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H18 mock treatment 0.198 -0.00912 -0.23 0.199 -0.00661 -0.31 -0.384 -0.9888 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H19 mock treatment 0.199 -0.00812 -0.21 0.198 -0.00761 -0.36 -0.3996 -0.9646 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H20 mock treatment 0.202 -0.00512 -0.13 0.196 -0.00961 -0.45 -0.4128 -0.8738 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H21 mock treatment 0.201 -0.00612 -0.15 0.198 -0.00761 -0.36 -0.3638 -0.929 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H22 mock treatment 0.195 -0.0121 -0.31 0.199 -0.00661 -0.31 -0.4377 -1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H23 mock treatment 0.198 -0.00912 -0.23 0.209 0.00339 0.16 -0.0498 -0.1772 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 H24 mock treatment 0.212 0.00488 0.12 0.206 3.89E-4 0.02 0.1002 0.8037 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I01 compound treatment 0.214 0.00688 0.17 0.218 0.0124 0.59 0.5371 0.8791 3178995 Maybridge4_004661 FC(F)(F)COc1ccc(cn1)C(=O)NC(=O)NN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I02 compound treatment 0.177 -0.0301 -0.76 0.185 -0.0206 -0.97 -1.2275 -0.9926 3065824 Maybridge4_004662 Oc1nnc(SCc2cc(=O)oc3cc(O)ccc23)n1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I03 compound treatment 0.232 0.0249 0.63 0.237 0.0314 1.48 1.494 0.927 3178996 Maybridge4_004663 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I04 compound treatment 0.198 -0.00912 -0.23 0.196 -0.00961 -0.45 -0.4843 -0.9506 3065825 Maybridge4_004664 Cc1c(C#N)c(Sc2ccccc2Cl)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I05 compound treatment 0.12 -0.0871 -2.2 0.153 -0.0526 -2.49 -3.3162 -0.9982 3178997 Maybridge4_004665 COC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)Nc3ccc(Cl)cc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I06 compound treatment 0.223 0.0159 0.4 0.23 0.0244 1.15 1.0991 0.9003 1622413 Maybridge4_004666 COc1ccc(SC(=O)c2cc(C)n(Cc3c(Cl)cccc3Cl)n2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I07 compound treatment 0.201 -0.00612 -0.15 0.207 0.00139 0.07 -0.063 -0.3747 3178998 Maybridge4_004667 FC(F)(F)c1ccc(=O)n(CC(=O)c2ccc(C#N)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I08 compound treatment 0.209 0.00188 0.05 0.206 3.89E-4 0.02 0.0466 0.9147 3065827 Maybridge4_004668 CSc1n[nH]c(=O)n1c2ccc3OCCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I09 compound treatment 0.238 0.0309 0.78 0.222 0.0164 0.77 1.0999 1.0 3065847 Maybridge4_004669 CCOC(=O)c1cc(C#N)c(Sc2n[nH]c(=O)n2Cc3ccc(cc3)C(F)(F)F)nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I10 compound treatment 0.206 -0.00112 -0.03 0.205 -6.11E-4 -0.03 -0.0405 -1.0 3065848 Maybridge4_004670 CC(C)(C)NC(=O)[C@H]1C[C@H]2CCCC[C@H]2CN1C(=O)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I11 compound treatment 0.207 -1.21E-4 0.0 0.21 0.00439 0.21 0.1446 0.6966 3065849 Maybridge4_004671 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I12 compound treatment 0.202 -0.00512 -0.13 0.207 0.00139 0.07 -0.0451 -0.3108 1418931 Maybridge4_004672 Cc1cc(C)c(Cn2nc(cc2C(=O)NN3CCOCC3)C(C)(C)C)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I13 compound treatment 0.144 -0.0631 -1.6 0.157 -0.0486 -2.3 -2.7534 -0.9841 3065850 Maybridge4_004673 FC(F)(F)c1ccc(=O)n(Cc2cccc(c2)C(=O)NC(=N)c3ccc(Cl)cc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I14 compound treatment 0.22 0.0129 0.33 0.207 0.00139 0.07 0.2767 0.8329 1208016 Maybridge4_004674 COC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I15 compound treatment 0.195 -0.0121 -0.31 0.208 0.00239 0.11 -0.1368 -0.419 1224162 Maybridge4_004675 CC(C)(C)C(=O)N1CCN(CC1)c2nc3ccc(Cl)cc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I16 compound treatment 0.206 -0.00112 -0.03 0.216 0.0104 0.49 0.3272 0.6652 3065852 Maybridge4_004676 CCN(C(=S)Nc1ccc(C)cc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I17 compound treatment 0.22 0.0129 0.33 0.217 0.0114 0.54 0.611 0.971 3178999 Maybridge4_004677 Clc1ccc(cc1)c2nnc(Sc3nc(ns3)c4cccs4)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I18 compound treatment 0.211 0.00388 0.1 0.206 3.89E-4 0.02 0.0824 0.8254 3065853 Maybridge4_004678 CCCNC(=O)Nc1nc(Nc2ccc(Cl)cc2)n[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I19 compound treatment 0.203 -0.00412 -0.1 0.21 0.00439 0.21 0.073 0.3146 3179000 Maybridge4_004679 FC(F)(F)c1ccncc1C(=O)NC(=N)c2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I20 compound treatment 0.268 0.0609 1.54 0.308 0.102 4.84 4.511 0.8881 3179001 Maybridge4_004680 CC(Sc1ccc(C)cc1)C(=O)Nc2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I21 compound treatment 0.217 0.00988 0.25 0.213 0.00739 0.35 0.4236 0.9865 3065854 Maybridge4_004681 Sc1nnc(s1)c2cnccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I22 mock treatment 0.2 -0.00712 -0.18 0.205 -6.11E-4 -0.03 -0.1477 -0.8102 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I23 mock treatment 0.203 -0.00412 -0.1 0.194 -0.0116 -0.55 -0.4618 -0.8266 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 I24 mock treatment 0.225 0.0179 0.45 0.222 0.0164 0.77 0.8675 0.9671 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J01 mock treatment 0.208 8.79E-4 0.02 0.223 0.0174 0.82 0.597 0.726 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J02 mock treatment 0.195 -0.0121 -0.31 0.207 0.00139 0.07 -0.1703 -0.5432 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J03 mock treatment 0.202 -0.00512 -0.13 0.197 -0.00861 -0.41 -0.3794 -0.8882 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J04 mock treatment 0.202 -0.00512 -0.13 0.204 -0.00161 -0.08 -0.1454 -0.968 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J05 mock treatment 0.2 -0.00712 -0.18 0.201 -0.00461 -0.22 -0.2814 -0.9955 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J06 mock treatment 0.194 -0.0131 -0.33 0.21 0.00439 0.21 -0.0879 -0.2245 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J07 mock treatment 0.203 -0.00412 -0.1 0.198 -0.00761 -0.36 -0.3281 -0.8759 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J08 mock treatment 0.2 -0.00712 -0.18 0.2 -0.00561 -0.27 -0.3149 -0.9822 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J09 mock treatment 0.205 -0.00212 -0.05 0.197 -0.00861 -0.41 -0.3258 -0.7934 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J10 mock treatment 0.198 -0.00912 -0.23 0.203 -0.00261 -0.12 -0.2503 -0.9571 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J11 mock treatment 0.196 -0.0111 -0.28 0.2 -0.00561 -0.27 -0.3864 -0.9996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J12 mock treatment 0.196 -0.0111 -0.28 0.203 -0.00261 -0.12 -0.2861 -0.9317 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J13 mock treatment 0.186 -0.0211 -0.53 0.205 -6.11E-4 -0.03 -0.398 -0.7443 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J14 mock treatment 0.193 -0.0141 -0.36 0.199 -0.00661 -0.31 -0.4734 -0.9978 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J15 mock treatment 0.202 -0.00512 -0.13 0.194 -0.0116 -0.55 -0.4797 -0.8506 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J16 mock treatment 0.194 -0.0131 -0.33 0.2 -0.00561 -0.27 -0.4221 -0.9939 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J17 mock treatment 0.2 -0.00712 -0.18 0.194 -0.0116 -0.55 -0.5154 -0.8923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J18 mock treatment 0.2 -0.00712 -0.18 0.201 -0.00461 -0.22 -0.2814 -0.9955 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J19 mock treatment 0.202 -0.00512 -0.13 0.195 -0.0106 -0.5 -0.4462 -0.8614 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J20 mock treatment 0.198 -0.00912 -0.23 0.195 -0.0106 -0.5 -0.5178 -0.9378 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J21 mock treatment 0.194 -0.0131 -0.33 0.202 -0.00361 -0.17 -0.3553 -0.9523 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J22 mock treatment 0.198 -0.00912 -0.23 0.195 -0.0106 -0.5 -0.5178 -0.9378 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J23 mock treatment 0.199 -0.00812 -0.21 0.193 -0.0126 -0.6 -0.5667 -0.8988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 J24 mock treatment 0.211 0.00388 0.1 0.205 -6.11E-4 -0.03 0.0489 0.4786 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K01 compound treatment 0.231 0.0239 0.6 0.264 0.0584 2.76 2.3787 0.8419 3065855 Maybridge4_004682 Oc1c/c(=N\c2ccc(Cl)cc2)/nc(COc3ccccc3)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K02 compound treatment 0.245 0.0379 0.96 0.24 0.0344 1.63 1.8267 0.9682 3179002 Maybridge4_004683 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K03 compound treatment 0.23 0.0229 0.58 0.229 0.0234 1.11 1.1909 0.9543 3179003 Maybridge4_004684 Cc1noc(COc2ccccc2)c1C(=O)Sc3ccc(F)cc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K04 compound treatment 0.205 -0.00212 -0.05 0.21 0.00439 0.21 0.1088 0.5077 3065857 Maybridge4_004685 Cc1c(C#N)c(Sc2cccc(c2)C(F)(F)F)nc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K05 compound treatment 0.259 0.0519 1.31 0.251 0.0454 2.15 2.4447 0.9721 3179004 Maybridge4_004686 CSc1nc(CSc2ccc(Cl)cc2)nc(C3CC3)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K06 compound treatment 0.262 0.0549 1.39 0.264 0.0584 2.76 2.9329 0.9494 3065858 Maybridge4_004687 Cc1cc(nn1Cc2c(Cl)cccc2Cl)C(=O)SCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K07 compound treatment 0.221 0.0139 0.35 0.245 0.0394 1.86 1.5648 0.8258 3179005 Maybridge4_004688 CCOC(=O)c1cc(C#N)c(Oc2ccc(C)cc2)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K08 compound treatment 0.196 -0.0111 -0.28 0.211 0.00539 0.25 -0.0187 -0.0492 3065859 Maybridge4_004689 CC(C)OC(=O)Nc1cc(Cl)cc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K09 compound treatment 0.201 -0.00612 -0.15 0.203 -0.00261 -0.12 -0.1967 -0.9937 3179006 Maybridge4_004690 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K10 compound treatment 0.211 0.00388 0.1 0.209 0.00339 0.16 0.1826 0.9723 1235731 Maybridge4_004691 S=C(NC1CCCC1)N2CCCN(CC2)c3ccc(C#N)cn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K11 compound treatment 0.208 8.79E-4 0.02 0.208 0.00239 0.11 0.0956 0.8303 3179007 Maybridge4_004692 FC(F)(F)c1ccc(nc1)C(=N)NC(=O)c2cccc(c2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K12 compound treatment 0.209 0.00188 0.05 0.207 0.00139 0.07 0.08 0.9874 1285775 Maybridge4_004693 Cc1onc(c1c2csc(CCn3c(=O)oc4ccccc34)n2)c5c(Cl)cccc5Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K13 compound treatment 0.184 -0.0231 -0.58 0.217 0.0114 0.54 -0.0326 -0.0411 3065861 Maybridge4_004694 NNC(=O)c1cccc(n1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K14 compound treatment 0.254 0.0469 1.19 0.202 -0.00361 -0.17 0.7174 0.5991 3179092 Maybridge4_004695 CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K15 compound treatment 0.213 0.00588 0.15 0.212 0.00639 0.3 0.3187 0.9467 3065862 Maybridge4_004696 FC(F)(F)c1ccc(nc1)c2nnc(S)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K16 compound treatment 0.2 -0.00712 -0.18 0.217 0.0114 0.54 0.2534 0.4464 3065863 Maybridge4_004697 CC(C)N(CCC#N)C(=S)Nc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K17 compound treatment 0.201 -0.00612 -0.15 0.203 -0.00261 -0.12 -0.1967 -0.9937 3179093 Maybridge4_004698 CC(C)C(=N)NC(=S)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K18 compound treatment 0.2 -0.00712 -0.18 0.197 -0.00861 -0.41 -0.4151 -0.9327 1330597 Maybridge4_004699 CS(=O)(=O)c1ccc(cc1)C(=O)Nc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K19 compound treatment 0.204 -0.00312 -0.08 0.192 -0.0136 -0.64 -0.5108 -0.7879 3179094 Maybridge4_004700 N=C(NC(=O)N1CCOCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K20 compound treatment 0.193 -0.0141 -0.36 0.198 -0.00761 -0.36 -0.5069 -1.0 3065864 Maybridge4_004701 CN(C)/C=N/c1ncc(Br)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K21 compound treatment 0.211 0.00388 0.1 0.204 -0.00161 -0.08 0.0155 0.1249 3179095 Maybridge4_004702 CC(C)(C)C(=O)CSc1nnc(s1)c2cnccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K22 mock treatment 0.196 -0.0111 -0.28 0.199 -0.00661 -0.31 -0.4198 -0.9986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K23 mock treatment 0.198 -0.00912 -0.23 0.204 -0.00161 -0.08 -0.2169 -0.8932 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 K24 mock treatment 0.214 0.00688 0.17 0.229 0.0234 1.11 0.9048 0.8084 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L01 mock treatment 0.217 0.00988 0.25 0.224 0.0184 0.87 0.7913 0.8749 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L02 mock treatment 0.217 0.00988 0.25 0.209 0.00339 0.16 0.2899 0.977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L03 mock treatment 0.205 -0.00212 -0.05 0.202 -0.00361 -0.17 -0.1586 -0.8865 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L04 mock treatment 0.204 -0.00312 -0.08 0.202 -0.00361 -0.17 -0.1765 -0.9385 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L05 mock treatment 0.209 0.00188 0.05 0.215 0.00939 0.44 0.3474 0.7783 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L06 mock treatment 0.2 -0.00712 -0.18 0.206 3.89E-4 0.02 -0.1143 -0.6316 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L07 mock treatment 0.206 -0.00112 -0.03 0.199 -0.00661 -0.31 -0.241 -0.7681 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L08 mock treatment 0.211 0.00388 0.1 0.2 -0.00561 -0.27 -0.1182 -0.418 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L09 mock treatment 0.208 8.79E-4 0.02 0.206 3.89E-4 0.02 0.0287 0.9956 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L10 mock treatment 0.203 -0.00412 -0.1 0.204 -0.00161 -0.08 -0.1275 -0.9881 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L11 mock treatment 0.199 -0.00812 -0.21 0.206 3.89E-4 0.02 -0.1322 -0.6412 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L12 mock treatment 0.206 -0.00112 -0.03 0.203 -0.00261 -0.12 -0.1073 -0.8474 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L13 mock treatment 0.206 -0.00112 -0.03 0.215 0.00939 0.44 0.2938 0.6606 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L14 mock treatment 0.197 -0.0101 -0.26 0.202 -0.00361 -0.17 -0.3016 -0.9806 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L15 mock treatment 0.203 -0.00412 -0.1 0.202 -0.00361 -0.17 -0.1944 -0.972 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L16 mock treatment 0.197 -0.0101 -0.26 0.21 0.00439 0.21 -0.0342 -0.1039 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L17 mock treatment 0.204 -0.00312 -0.08 0.205 -6.11E-4 -0.03 -0.0762 -0.907 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L18 mock treatment 0.212 0.00488 0.12 0.207 0.00139 0.07 0.1337 0.9565 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L19 mock treatment 0.202 -0.00512 -0.13 0.194 -0.0116 -0.55 -0.4797 -0.8506 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L20 mock treatment 0.199 -0.00812 -0.21 0.202 -0.00361 -0.17 -0.2659 -0.9958 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L21 mock treatment 0.196 -0.0111 -0.28 0.204 -0.00161 -0.08 -0.2527 -0.8674 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L22 mock treatment 0.202 -0.00512 -0.13 0.201 -0.00461 -0.22 -0.2457 -0.9691 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L23 mock treatment 0.211 0.00388 0.1 0.205 -6.11E-4 -0.03 0.0489 0.4786 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 L24 mock treatment 0.216 0.00888 0.22 0.214 0.00839 0.4 0.4392 0.9637 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M01 compound treatment 0.218 0.0109 0.28 0.227 0.0214 1.01 0.9095 0.8679 3065865 Maybridge4_004703 FC(F)(F)c1cccn(CCc2nc(cs2)c3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M02 compound treatment 0.249 0.0419 1.06 0.267 0.0614 2.9 2.8008 0.9066 3179096 Maybridge4_004704 Cc1cc(nn1C(C)(C)C)C(=O)Sc2cccc(Br)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M03 compound treatment 0.22 0.0129 0.33 0.223 0.0174 0.82 0.8115 0.9178 3179097 Maybridge4_004705 CN(CCOC(=O)c1ccc(Cl)cc1)c2ncc(cc2Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M04 compound treatment 0.207 -1.21E-4 0.0 0.213 0.00739 0.35 0.2448 0.7009 3065866 Maybridge4_004706 Cc1c(C#N)c(Sc2n[nH]c(=O)n2C3CCCCC3)nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M05 compound treatment 0.242 0.0349 0.88 0.244 0.0384 1.81 1.9068 0.945 3065894 Maybridge4_004707 CCOC(=O)c1cc(C)nc(Sc2ccccc2NC(=O)c3cccc(c3)C(F)(F)F)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M06 compound treatment 0.204 -0.00312 -0.08 0.212 0.00639 0.3 0.1578 0.5054 3065895 Maybridge4_004708 OC(C(O)c1nc2cc(C#N)ccc2[nH]1)c3nc4cc(C#N)ccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M07 compound treatment 0.203 -0.00412 -0.1 0.208 0.00239 0.11 0.0062 0.0403 3065896 Maybridge4_004709 CCOC(=O)c1cc(C#N)c(Sc2nnc([nH]2)C(C)(C)C)nc1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M08 compound treatment 0.206 -0.00112 -0.03 0.207 0.00139 0.07 0.0264 0.3691 3065897 Maybridge4_004710 NC(=S)Cc1ccc(Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M09 compound treatment 0.187 -0.0201 -0.51 0.198 -0.00761 -0.36 -0.6141 -0.9856 3065898 Maybridge4_004711 FC(F)(F)C1CCN(CC1)c2ncccc2NC(=S)Nc3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M10 compound treatment 0.206 -0.00112 -0.03 0.208 0.00239 0.11 0.0598 0.5137 1643927 Maybridge4_004712 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)c2nnc(S)n2CC3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M11 compound treatment 0.207 -1.21E-4 0.0 0.201 -0.00461 -0.22 -0.1563 -0.717 3065900 Maybridge4_004713 FC(F)(F)c1ccc(=O)n(Cc2cccc(C#N)c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M12 compound treatment 0.199 -0.00812 -0.21 0.199 -0.00661 -0.31 -0.3662 -0.9792 1263587 Maybridge4_004714 COc1ccccc1OCc2nc(cs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M13 compound treatment 0.203 -0.00412 -0.1 0.22 0.0144 0.68 0.4073 0.5919 3179098 Maybridge4_004715 FC(F)(F)c1ccc(cc1)C(=N)NC(=O)CCn2c(=O)oc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M14 compound treatment 0.197 -0.0101 -0.26 0.204 -0.00161 -0.08 -0.2348 -0.8794 1136340 Maybridge4_004716 CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M15 compound treatment 0.208 8.79E-4 0.02 0.207 0.00139 0.07 0.0622 0.8965 3179099 Maybridge4_004717 FC(F)(F)c1ccc(nc1)c2nnc(SCC=C)s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M16 compound treatment 0.202 -0.00512 -0.13 0.208 0.00239 0.11 -0.0117 -0.068 1122167 Maybridge4_004718 O=C(N1CCN(CCOc2ccccc2)CC1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M17 compound treatment 0.275 0.0679 1.72 0.212 0.00639 0.3 1.4271 0.819 3179100 Maybridge4_004719 FC(F)(F)COc1ccc(cn1)C(=O)NC(=N)c2ccc(cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M18 compound treatment 0.198 -0.00912 -0.23 0.205 -6.11E-4 -0.03 -0.1835 -0.7895 3065901 Maybridge4_004720 CNC(=O)Nc1nc2cccnc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M19 compound treatment 0.208 8.79E-4 0.02 0.192 -0.0136 -0.64 -0.4393 -0.6823 1030287 Maybridge4_004721 CSc1nc(O)cc(O)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M20 compound treatment 0.206 -0.00112 -0.03 0.209 0.00339 0.16 0.0933 0.5731 3179101 Maybridge4_004722 Cc1nc(N/C=N/O)c(Br)cc1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M21 compound treatment 0.202 -0.00512 -0.13 0.201 -0.00461 -0.22 -0.2457 -0.9691 3179102 Maybridge4_004723 Cc1nc(c(s1)C(=O)Sc2ccc(C)cc2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M22 mock treatment 0.195 -0.0121 -0.31 0.198 -0.00761 -0.36 -0.4711 -0.9968 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M23 mock treatment 0.2 -0.00712 -0.18 0.195 -0.0106 -0.5 -0.482 -0.9044 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 M24 mock treatment 0.208 8.79E-4 0.02 0.218 0.0124 0.59 0.4299 0.7334 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N01 mock treatment 0.233 0.0259 0.65 0.227 0.0214 1.01 1.1776 0.9778 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N02 mock treatment 0.204 -0.00312 -0.08 0.202 -0.00361 -0.17 -0.1765 -0.9385 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N03 mock treatment 0.209 0.00188 0.05 0.201 -0.00461 -0.22 -0.1205 -0.5403 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N04 mock treatment 0.202 -0.00512 -0.13 0.203 -0.00261 -0.12 -0.1788 -0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N05 mock treatment 0.196 -0.0111 -0.28 0.202 -0.00361 -0.17 -0.3195 -0.9714 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N06 mock treatment 0.196 -0.0111 -0.28 0.21 0.00439 0.21 -0.0521 -0.1491 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N07 mock treatment 0.201 -0.00612 -0.15 0.205 -6.11E-4 -0.03 -0.1298 -0.8248 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N08 mock treatment 0.196 -0.0111 -0.28 0.205 -6.11E-4 -0.03 -0.2192 -0.7756 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N09 mock treatment 0.196 -0.0111 -0.28 0.204 -0.00161 -0.08 -0.2527 -0.8674 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N10 mock treatment 0.206 -0.00112 -0.03 0.201 -0.00461 -0.22 -0.1742 -0.7924 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N11 mock treatment 0.203 -0.00412 -0.1 0.2 -0.00561 -0.27 -0.2612 -0.9167 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N12 mock treatment 0.205 -0.00212 -0.05 0.208 0.00239 0.11 0.0419 0.3355 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N13 mock treatment 0.2 -0.00712 -0.18 0.202 -0.00361 -0.17 -0.248 -0.9996 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N14 mock treatment 0.204 -0.00312 -0.08 0.2 -0.00561 -0.27 -0.2433 -0.8794 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N15 mock treatment 0.19 -0.0171 -0.43 0.206 3.89E-4 0.02 -0.2931 -0.6764 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N16 mock treatment 0.193 -0.0141 -0.36 0.207 0.00139 0.07 -0.206 -0.5675 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N17 mock treatment 0.2 -0.00712 -0.18 0.198 -0.00761 -0.36 -0.3817 -0.9488 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N18 mock treatment 0.199 -0.00812 -0.21 0.204 -0.00161 -0.08 -0.199 -0.9089 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N19 mock treatment 0.202 -0.00512 -0.13 0.199 -0.00661 -0.31 -0.3125 -0.9239 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N20 mock treatment 0.195 -0.0121 -0.31 0.197 -0.00861 -0.41 -0.5045 -0.9902 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N21 mock treatment 0.202 -0.00512 -0.13 0.197 -0.00861 -0.41 -0.3794 -0.8882 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N22 mock treatment 0.199 -0.00812 -0.21 0.197 -0.00861 -0.41 -0.433 -0.9498 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N23 mock treatment 0.206 -0.00112 -0.03 0.194 -0.0116 -0.55 -0.4082 -0.7426 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 N24 mock treatment 0.222 0.0149 0.38 0.231 0.0254 1.2 1.1147 0.8862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O01 compound treatment 0.259 0.0519 1.31 0.252 0.0464 2.19 2.4781 0.9698 3065902 Maybridge4_004724 Cc1nn(c(N)c1C(=S)N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O02 compound treatment 0.225 0.0179 0.45 0.223 0.0174 0.82 0.9009 0.9603 1470895 Maybridge4_004725 CCOC(=O)c1cc(Sc2ccccc2NC(=O)c3ccccc3)cc(n1)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O03 compound treatment 0.219 0.0119 0.3 0.214 0.00839 0.4 0.4928 0.9906 3065903 Maybridge4_004726 Cc1cc(no1)c2nnc(SCC(=O)c3ccccc3Cl)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O04 compound treatment 0.256 0.0489 1.24 0.255 0.0494 2.33 2.5248 0.9558 1417512 Maybridge4_004727 Cc1c(C#N)c(Sc2ccccc2NC(=O)c3ccccc3)nc4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O05 compound treatment 0.262 0.0549 1.39 0.269 0.0634 3.0 3.1 0.9388 3065905 Maybridge4_004728 CC(C)(C)c1ccc(OCC(=N)NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O06 compound treatment 0.184 -0.0231 -0.58 0.189 -0.0166 -0.79 -0.9686 -0.9894 1176898 Maybridge4_004729 OC(C(O)c1nc2cc(Cl)ccc2[nH]1)c3nc4cc(Cl)ccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O07 compound treatment 0.202 -0.00512 -0.13 0.218 0.0124 0.59 0.3226 0.5378 3065906 Maybridge4_004730 Cc1nc(nc(Sc2nnc([nH]2)c3cccs3)c1C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O08 compound treatment 0.22 0.0129 0.33 0.216 0.0104 0.49 0.5775 0.9801 3179103 Maybridge4_004731 CC(=O)N/C(=C\c1ccc2ccccc2c1)/C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O09 compound treatment 0.208 8.79E-4 0.02 0.216 0.0104 0.49 0.363 0.7384 3179104 Maybridge4_004732 NC(=O)C1=CN(Cc2ccccc2)CCC1C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O10 compound treatment 0.24 0.0329 0.83 0.257 0.0514 2.43 2.3056 0.898 3065908 Maybridge4_004733 CC(C)(C)c1cc(c2nnc(o2)c3cccs3)n(Cc4ccc(F)cc4)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O11 compound treatment 0.228 0.0209 0.53 0.231 0.0254 1.2 1.222 0.9319 3179105 Maybridge4_004734 FC(F)(F)COc1cc(cc(OCC(F)(F)F)n1)c2nnc(S)n2Cc3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O12 compound treatment 0.204 -0.00312 -0.08 0.207 0.00139 0.07 -0.0094 -0.0912 3065960 Maybridge4_004735 Clc1ccc(Sc2c[nH]nc2c3ccc4OCCOc4c3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O13 compound treatment 0.192 -0.0151 -0.38 0.218 0.0124 0.59 0.1438 0.2056 1741446 Maybridge4_004736 CC(C)(C)NC(=O)N1CCN(CC1)c2ccc(C#N)cn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O14 compound treatment 0.207 -1.21E-4 0.0 0.209 0.00339 0.16 0.1111 0.6935 1571449 Maybridge4_004737 CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O15 compound treatment 0.208 8.79E-4 0.02 0.203 -0.00261 -0.12 -0.0716 -0.5706 3065932 Maybridge4_004738 N/C(=N\O)/c1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O16 compound treatment 0.195 -0.0121 -0.31 0.216 0.0104 0.49 0.1306 0.2256 1468379 Maybridge4_004739 CC(C)c1ccc(NC(=O)N2CCCN(CCOc3ccccc3)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O17 compound treatment 0.208 8.79E-4 0.02 0.204 -0.00161 -0.08 -0.0381 -0.4807 3065933 Maybridge4_004740 COc1ccc(OCC(=N)NC(=S)Nc2cccc(c2)C(F)(F)F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O18 compound treatment 0.21 0.00288 0.07 0.209 0.00339 0.16 0.1648 0.9363 3065934 Maybridge4_004741 NC(=C(C#N)C#N)Nc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O19 compound treatment 0.21 0.00288 0.07 0.216 0.0104 0.49 0.3988 0.8031 3065935 Maybridge4_004742 Oc1nnc(SCC(=O)N2CCC(CC2)C(F)(F)F)n1c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O20 compound treatment 0.199 -0.00812 -0.21 0.208 0.00239 0.11 -0.0653 -0.2787 3065936 Maybridge4_004743 Cc1cc(Br)cnc1N/C=N/O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O21 compound treatment 0.206 -0.00112 -0.03 0.203 -0.00261 -0.12 -0.1073 -0.8474 3179106 Maybridge4_004744 Cc1nc(c(s1)C(=O)Sc2cccc(c2)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O22 mock treatment 0.202 -0.00512 -0.13 0.213 0.00739 0.35 0.1554 0.4173 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O23 mock treatment 0.202 -0.00512 -0.13 0.202 -0.00361 -0.17 -0.2123 -0.9907 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 O24 mock treatment 0.228 0.0209 0.53 0.225 0.0194 0.92 1.0214 0.9656 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P01 mock treatment 0.277 0.0699 1.77 0.282 0.0764 3.61 3.8028 0.9459 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P02 mock treatment 0.252 0.0449 1.13 0.252 0.0464 2.19 2.353 0.953 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P03 mock treatment 0.241 0.0339 0.86 0.26 0.0544 2.57 2.4238 0.8943 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P04 mock treatment 0.234 0.0269 0.68 0.24 0.0344 1.63 1.6301 0.9251 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P05 mock treatment 0.251 0.0439 1.11 0.248 0.0424 2.0 2.2014 0.9611 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P06 mock treatment 0.228 0.0209 0.53 0.227 0.0214 1.01 1.0882 0.9541 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P07 mock treatment 0.231 0.0239 0.6 0.235 0.0294 1.39 1.4093 0.9303 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P08 mock treatment 0.222 0.0149 0.38 0.251 0.0454 2.15 1.7832 0.8186 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P09 mock treatment 0.246 0.0389 0.98 0.26 0.0544 2.57 2.5131 0.913 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P10 mock treatment 0.235 0.0279 0.7 0.236 0.0304 1.44 1.5142 0.9463 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P11 mock treatment 0.237 0.0299 0.76 0.228 0.0224 1.06 1.2826 0.9863 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P12 mock treatment 0.212 0.00488 0.12 0.242 0.0364 1.72 1.3036 0.7559 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P13 mock treatment 0.246 0.0389 0.98 0.238 0.0324 1.53 1.7777 0.977 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P14 mock treatment 0.241 0.0339 0.86 0.242 0.0364 1.72 1.8221 0.9482 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P15 mock treatment 0.254 0.0469 1.19 0.241 0.0354 1.67 2.0211 0.9858 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P16 mock treatment 0.215 0.00788 0.2 0.23 0.0244 1.15 0.9561 0.8172 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P17 mock treatment 0.232 0.0249 0.63 0.226 0.0204 0.96 1.1263 0.9786 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P18 mock treatment 0.227 0.0199 0.5 0.226 0.0204 0.96 1.0369 0.9539 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P19 mock treatment 0.242 0.0349 0.88 0.226 0.0204 0.96 1.3051 0.999 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P20 mock treatment 0.231 0.0239 0.6 0.223 0.0174 0.82 1.0082 0.9885 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P21 mock treatment 0.239 0.0319 0.81 0.248 0.0424 2.0 1.9869 0.9199 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P22 mock treatment 0.233 0.0259 0.65 0.227 0.0214 1.01 1.1776 0.9778 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P23 mock treatment 0.248 0.0409 1.03 0.252 0.0464 2.19 2.2815 0.9411 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2062 P24 mock treatment 0.265 0.0579 1.46 0.234 0.0284 1.34 1.9837 0.9991 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A01 compound treatment 0.282 0.0694 1.76 0.297 0.0862 4.08 4.1245 0.9291 1360118 TimTec1_000001 CC1=C(C(C2=C(CC(CC2=O)c3ccccc3)N1)c4ccncc4)C(=O)OC5CCCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A02 compound treatment 0.23 0.0174 0.44 0.232 0.0213 1.0 1.0221 0.9317 1352805 TimTec1_000002 CCOC(=O)c1cc2ccccc2oc1=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A03 compound treatment 0.225 0.0124 0.31 0.213 0.00225 0.11 0.2976 0.8964 1269647 TimTec1_000003 CN1C2CCC1CC(C2)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A04 compound treatment 0.226 0.0134 0.34 0.224 0.0133 0.63 0.6831 0.9587 1717432 TimTec1_000004 NC1=C(C#N)C2=C(CCCC2)C(c3ccccc3)C1(C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A05 compound treatment 0.217 0.00444 0.11 0.215 0.00425 0.2 0.2214 0.9621 1640292 TimTec1_000005 CC1C2CC(C(C2=O)S(=O)(=O)N3CCOCC3)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A06 compound treatment 0.211 -0.00156 -0.04 0.219 0.00825 0.39 0.2478 0.6322 1432692 TimTec1_000006 CC(=C)C[N+](C)(C)Cc1c(C)ccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A07 compound treatment 0.223 0.0104 0.26 0.197 -0.0138 -0.65 -0.273 -0.3892 3209477 TimTec1_000007 O=C1N(CSc2nc3ccccc3s2)C(=O)c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A08 compound treatment 0.215 0.00244 0.06 0.216 0.00525 0.25 0.2191 0.8567 1665724 TimTec1_000008 CC1(C)CC(=C(C(C2C(=O)CC(C)(C)CC2=O)c3ccccc3)C(=O)C1)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A09 compound treatment 0.206 -0.00656 -0.17 0.218 0.00725 0.34 0.125 0.3283 1568897 TimTec1_000009 CCOC(=O)c1ccc(NC(=O)NC2OC(CO)C(O)C(O)C2O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A10 compound treatment 0.223 0.0104 0.26 0.216 0.00525 0.25 0.3621 0.9995 3082080 TimTec1_000010 Cc1cc[n+](Cc2ccccn2)c(N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A11 compound treatment 0.217 0.00444 0.11 0.224 0.0133 0.63 0.5222 0.8207 1782663 TimTec1_000011 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3NC2/C=C/c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A12 compound treatment 0.219 0.00644 0.16 0.218 0.00725 0.34 0.3574 0.9421 3082082 TimTec1_000012 CCCC1CCCCCC1NC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A13 compound treatment 0.242 0.0294 0.74 0.211 2.5E-4 0.01 0.5346 0.7182 3508726 TimTec1_000013 CCC(=O)NC1CC(CC=C1C)C(C)(C)NC(=O)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A14 compound treatment 0.196 -0.0166 -0.42 0.232 0.0213 1.0 0.4142 0.3806 3209587 TimTec1_000014 OC(=O)CCC(=O)N=S(c1ccccc1)c2ccccc2.Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A15 compound treatment 0.21 -0.00256 -0.06 0.214 0.00325 0.15 0.0628 0.3768 1459520 TimTec1_000015 COc1ccccc1c2nnc(N)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A16 compound treatment 0.195 -0.0176 -0.44 0.212 0.00125 0.06 -0.2722 -0.6076 3082084 TimTec1_000016 Cc1[nH]c2ccccc2c1Sc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A17 compound treatment 0.215 0.00244 0.06 0.208 -0.00275 -0.13 -0.0483 -0.3361 1172294 TimTec1_000017 Cc1cc(C)c(NC(=O)CCNC2CCCCC2)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A18 compound treatment 0.205 -0.00756 -0.19 0.212 0.00125 0.06 -0.0934 -0.4668 1183562 TimTec1_000018 CCOC(=O)c1c(CN2CCOCC2)n(c3ccccc3)c4ccc(O)cc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A19 compound treatment 0.205 -0.00756 -0.19 0.206 -0.00475 -0.22 -0.294 -0.9968 1230606 TimTec1_000019 CCN1CCN(CC1)c2ccc(NC(=O)c3cccc(Br)c3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A20 compound treatment 0.223 0.0104 0.26 0.214 0.00325 0.15 0.2952 0.9669 1045901 TimTec1_000020 COC(=O)c1cc2ccccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A21 compound treatment 0.187 -0.0256 -0.65 0.204 -0.00675 -0.32 -0.6826 -0.9471 3209588 TimTec1_000021 CSc1ccc(/C=N/n2nnnc2Nc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A22 compound treatment 0.218 0.00544 0.14 0.226 0.0153 0.72 0.607 0.827 3082088 TimTec1_000022 OC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A23 mock treatment 0.222 0.00944 0.24 0.221 0.0103 0.48 0.5113 0.9467 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 A24 mock treatment 0.244 0.0314 0.79 0.241 0.0302 1.43 1.5732 0.9616 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B01 compound treatment 0.248 0.0354 0.9 0.258 0.0473 2.23 2.213 0.9195 1462495 TimTec1_000023 CSc1c(CC(=O)Nc2ccccc2)n(C)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B02 compound treatment 0.24 0.0274 0.69 0.206 -0.00475 -0.22 0.3317 0.455 3209589 TimTec1_000024 Nc1c(sc2nc(N)c(C#N)cc12)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B03 compound treatment 0.221 0.00844 0.21 0.209 -0.00175 -0.08 0.0923 0.4036 1291339 TimTec1_000025 CCOC(=O)c1c(CN2CCOCC2)n(C)c3ccc(O)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B04 compound treatment 0.226 0.0134 0.34 0.21 -7.5E-4 -0.04 0.2152 0.6299 1292419 TimTec1_000026 O=C(Oc1ccc(OC(=O)c2ccco2)cc1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B05 compound treatment 0.214 0.00144 0.04 0.204 -0.00675 -0.32 -0.1999 -0.6225 1346277 TimTec1_000027 O=C(N1CCCCC1)c2ccc(cc2)C(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B06 compound treatment 0.208 -0.00456 -0.12 0.202 -0.00875 -0.41 -0.3741 -0.8711 1037513 TimTec1_000028 O=C1N(C(=O)c2ccccc12)c3nccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B07 compound treatment 0.21 -0.00256 -0.06 0.202 -0.00875 -0.41 -0.3383 -0.808 3209590 TimTec1_000029 Cc1ccc(s1)C(=O)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B08 compound treatment 0.305 0.0924 2.34 0.279 0.0683 3.23 3.934 0.9875 1598558 TimTec1_000030 O=C(Nc1ccccc1)C(=S)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B09 compound treatment 0.22 0.00744 0.19 0.215 0.00425 0.2 0.275 0.9995 1166367 TimTec1_000031 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4cc(Br)c(OC)cc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B10 compound treatment 0.221 0.00844 0.21 0.212 0.00125 0.06 0.1926 0.8702 3081103 TimTec1_000032 C/C(=N\C1CC1)/c2c(C)[nH]n(c3nc4ccccc4s3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B11 compound treatment 0.215 0.00244 0.06 0.217 0.00625 0.3 0.2525 0.8366 1692568 TimTec1_000033 Fc1ccc(cc1)C(=O)CCCN2CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B12 compound treatment 0.202 -0.0106 -0.27 0.206 -0.00475 -0.22 -0.3476 -0.9963 3209591 TimTec1_000034 CCN1C(=O)/C(=C\2/C=Cc3ccccc3N2CC)/N(C)C1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B13 compound treatment 0.21 -0.00256 -0.06 0.183 -0.0278 -1.31 -0.9734 -0.7411 1611433 TimTec1_000035 CC(=O)Oc1ccc2occ(C(=O)c3ccc(Br)s3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B14 compound treatment 0.254 0.0414 1.05 0.239 0.0283 1.34 1.6851 0.9928 1351179 TimTec1_000036 O=C(c1nnn(c1Nc2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B15 compound treatment 0.209 -0.00356 -0.09 0.203 -0.00775 -0.37 -0.3228 -0.8555 1357665 TimTec1_000037 OC(=O)c1cccc(CN2CCN(CC2)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B16 compound treatment 0.236 0.0234 0.59 0.234 0.0233 1.1 1.1962 0.958 1209399 TimTec1_000038 O=C(NCCc1ccccc1)c2ccc(cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B17 compound treatment 0.212 -5.62E-4 -0.01 0.201 -0.00975 -0.46 -0.336 -0.7286 3209592 TimTec1_000039 CNC(=O)CSCc1ccc(Br)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B18 compound treatment 0.198 -0.0146 -0.37 0.194 -0.0168 -0.79 -0.8202 -0.9393 3209593 TimTec1_000040 O=C(Oc1nc2ccccc2s1)/C=C/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B19 compound treatment 0.226 0.0134 0.34 0.248 0.0372 1.76 1.4854 0.8283 1421610 TimTec1_000041 CN(C(=O)Oc1cccc(c1)C(=O)Nc2ccc(C)c(C)c2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B20 compound treatment 0.214 0.00144 0.04 0.226 0.0153 0.72 0.5355 0.7418 3209594 TimTec1_000042 COC(=O)NC(Nc1cccc(c1)C(F)(F)F)C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B21 compound treatment 0.193 -0.0196 -0.49 0.197 -0.0138 -0.65 -0.8094 -0.9909 1920491 TimTec1_000043 COc1ccc2nc(NC(=N)N)nc(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B22 compound treatment 0.25 0.0374 0.95 0.292 0.0813 3.84 3.3853 0.8558 1644751 TimTec1_000044 COc1ccc(cc1)C(=O)Oc2csc(=S)n2C(=O)c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B23 mock treatment 0.208 -0.00456 -0.12 0.211 2.5E-4 0.01 -0.0732 -0.6314 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 B24 mock treatment 0.221 0.00844 0.21 0.217 0.00625 0.3 0.3598 0.9872 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C01 compound treatment 0.207 -0.00556 -0.14 0.238 0.0273 1.29 0.8114 0.6262 1157703 TimTec1_000045 COc1ccc2C3CC(=Nc4ccccc4N3C(=O)c2c1OC)c5ccc(Br)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C02 compound treatment 0.202 -0.0106 -0.27 0.198 -0.0127 -0.6 -0.615 -0.9329 3209595 TimTec1_000046 COC(=O)CC1=CC(C)(CC(=O)OC)C(C#N)(C#N)C(=C1C#N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C03 compound treatment 0.203 -0.00956 -0.24 0.2 -0.0107 -0.51 -0.5303 -0.9423 1704164 TimTec1_000047 CCCCN(C1CC2CCC(C1)N2C)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C04 compound treatment 0.209 -0.00356 -0.09 0.19 -0.0208 -0.98 -0.7573 -0.7688 1258841 TimTec1_000048 O=C1C(=C2CCCCC2C(c3ccco3)C1(C#N)C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C05 compound treatment 0.199 -0.0136 -0.34 0.192 -0.0187 -0.89 -0.8692 -0.9146 1916777 TimTec1_000049 CC1C/2CC(C(\C2=N\O)S(=O)(=O)N3CCOCC3)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C06 compound treatment 0.201 -0.0116 -0.29 0.2 -0.0107 -0.51 -0.5661 -0.9655 3209596 TimTec1_000050 COC1OC(COC(=O)C)C(OC(=O)C)C(C#N)(C#N)C1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C07 compound treatment 0.278 0.0654 1.65 0.279 0.0683 3.23 3.4513 0.9519 1250478 TimTec1_000051 OC(COc1ccc(Nc2ccccc2)cc1)COc3ccc(Nc4ccccc4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C08 compound treatment 0.198 -0.0146 -0.37 0.19 -0.0208 -0.98 -0.954 -0.9105 1606069 TimTec1_000052 CC(C)C(C1C(=O)CC(C)(C)CC1=O)C2=C(O)CC(C)(C)CC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C09 compound treatment 0.199 -0.0136 -0.34 0.191 -0.0198 -0.93 -0.9027 -0.9075 3081440 TimTec1_000053 CCNC(=O)c1ccc(Cl)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C10 compound treatment 0.203 -0.00956 -0.24 0.206 -0.00475 -0.22 -0.3297 -0.9993 3209597 TimTec1_000054 Cc1cc[n+](CCOc2ccc(N)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C11 compound treatment 0.202 -0.0106 -0.27 0.206 -0.00475 -0.22 -0.3476 -0.9963 1677737 TimTec1_000055 CCCCC(=O)N1C(C)CC(Nc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C12 compound treatment 0.2 -0.0126 -0.32 0.2 -0.0107 -0.51 -0.5839 -0.9744 3081441 TimTec1_000056 CCOC(=O)CCCc1ccc(/C=C/C(=O)O)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C13 compound treatment 0.198 -0.0146 -0.37 0.196 -0.0147 -0.7 -0.7534 -0.9555 3081442 TimTec1_000057 COC(=O)c1nsc(Cl)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C14 compound treatment 0.198 -0.0146 -0.37 0.2 -0.0107 -0.51 -0.6197 -0.9875 1003566 TimTec1_000058 S=C(Nc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C15 compound treatment 0.204 -0.00856 -0.22 0.212 0.00125 0.06 -0.1113 -0.496 1060631 TimTec1_000059 COC(=O)C1=NNC(C1)(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C16 compound treatment 0.2 -0.0126 -0.32 0.201 -0.00975 -0.46 -0.5505 -0.9835 3081443 TimTec1_000060 CN(C)/C=C(\C=[N+](C)C)/c1n[nH]cc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C17 compound treatment 0.196 -0.0166 -0.42 0.199 -0.0118 -0.56 -0.6889 -0.9903 1149044 TimTec1_000061 Cc1cc(Cl)c(C(=O)N)c(C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C18 compound treatment 0.195 -0.0176 -0.44 0.197 -0.0138 -0.65 -0.7736 -0.9827 1602135 TimTec1_000062 CN1CCc2c(C1)c3cc(C)ccc3n2CCc4ccncc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C19 compound treatment 0.191 -0.0216 -0.55 0.193 -0.0177 -0.84 -0.9788 -0.9782 3081444 TimTec1_000063 CCN1CCN(CC1)c2ccc(NC(=O)/C=C/c3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C20 compound treatment 0.177 -0.0356 -0.9 0.177 -0.0338 -1.6 -1.7639 -0.9632 1241763 TimTec1_000064 Oc1ccc2occ(C(=O)c3cccs3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C21 compound treatment 0.221 0.00844 0.21 0.258 0.0473 2.23 1.7303 0.7711 3081445 TimTec1_000065 Nc1nnnn1/N=C\2/C(=O)Nc3ccc(Br)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C22 compound treatment 0.191 -0.0216 -0.55 0.207 -0.00375 -0.18 -0.5108 -0.8911 1336111 TimTec1_000066 COC(=O)CCc1[nH]c2ccccc2c1Sc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C23 mock treatment 0.192 -0.0206 -0.52 0.194 -0.0168 -0.79 -0.9275 -0.9792 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 C24 mock treatment 0.214 0.00144 0.04 0.21 -7.5E-4 -0.04 6.0E-4 0.0124 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D01 compound treatment 0.194 -0.0186 -0.47 0.199 -0.0118 -0.56 -0.7246 -0.9965 1420975 TimTec1_000067 CSc1c(CC(=O)Nc2ccc(C)cc2)[nH]c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D02 compound treatment 0.233 0.0204 0.52 0.222 0.0113 0.53 0.7414 0.9999 3209598 TimTec1_000068 OC(=O)CCCC=C(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D03 compound treatment 0.212 -5.62E-4 -0.01 0.209 -0.00175 -0.08 -0.0686 -0.8167 3209599 TimTec1_000069 Cc1[nH]c2ccccc2c1/C=N/CCc3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D04 compound treatment 0.2 -0.0126 -0.32 0.208 -0.00275 -0.13 -0.3165 -0.9223 3081446 TimTec1_000070 Brc1ccc(OC(=O)c2ccco2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D05 compound treatment 0.194 -0.0186 -0.47 0.198 -0.0127 -0.6 -0.7581 -0.9923 3081447 TimTec1_000071 CCC(=O)n1c(SC)nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D06 compound treatment 0.223 0.0104 0.26 0.2 -0.0107 -0.51 -0.1727 -0.3017 3209600 TimTec1_000072 Nc1nc(SCC(=O)NC2CCCCC2)c(C#N)cc1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D07 compound treatment 0.203 -0.00956 -0.24 0.198 -0.0127 -0.6 -0.5972 -0.9195 3081448 TimTec1_000073 CCCc1ccc(s1)/C(=N/O)/C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D08 compound treatment 0.209 -0.00356 -0.09 0.213 0.00225 0.11 0.0115 0.0827 3209601 TimTec1_000074 CCOC(=O)CCSc1ccccn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D09 compound treatment 0.202 -0.0106 -0.27 0.194 -0.0168 -0.79 -0.7487 -0.896 1380002 TimTec1_000075 CCOC(=O)c1c(CN(C)C)n(c2ccccc2)c3cc(Br)c(OC)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D10 compound treatment 0.226 0.0134 0.34 0.227 0.0163 0.77 0.7834 0.9327 3081452 TimTec1_000076 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccc(Cl)cc4Cl)C(=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D11 compound treatment 0.206 -0.00656 -0.17 0.2 -0.0107 -0.51 -0.4767 -0.8917 1674072 TimTec1_000077 Cn1c(CC(=O)O)c(c2ccccc12)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D12 compound treatment 0.203 -0.00956 -0.24 0.211 2.5E-4 0.01 -0.1626 -0.6717 1452087 TimTec1_000078 CCSc1nnc-2c(OC(Nc3ccccc32)C(=O)c4ccccc4)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D13 compound treatment 0.203 -0.00956 -0.24 0.186 -0.0248 -1.17 -0.9983 -0.8356 1648799 TimTec1_000079 C(CN1CCN(CCSc2ccccc2)CC1)Sc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D14 compound treatment 0.193 -0.0196 -0.49 0.222 0.0113 0.53 0.0263 0.0362 1276972 TimTec1_000080 Clc1ccccc1CN(Cc2cccnc2)C(=S)NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D15 compound treatment 0.206 -0.00656 -0.17 0.208 -0.00275 -0.13 -0.2092 -0.9927 1186617 TimTec1_000081 Cc1c([nH]c2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D16 compound treatment 0.205 -0.00756 -0.19 0.231 0.0203 0.96 0.5417 0.5549 1357113 TimTec1_000082 CC1Oc2ccccc2OC1(O)c3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D17 compound treatment 0.209 -0.00356 -0.09 0.21 -7.5E-4 -0.04 -0.0888 -0.917 3081458 TimTec1_000083 Brc1ccccc1NCn2nc(oc2=S)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D18 compound treatment 0.191 -0.0216 -0.55 0.2 -0.0107 -0.51 -0.7448 -0.9994 3209728 TimTec1_000084 Fc1ccccc1OC(=O)N2c3ccccc3Sc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D19 compound treatment 0.201 -0.0116 -0.29 0.198 -0.0127 -0.6 -0.6329 -0.9448 1270584 TimTec1_000085 Cc1ccc(cc1)S(=O)(=O)N2c3ccccc3C(C)(CC2(C)C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D20 compound treatment 0.2 -0.0126 -0.32 0.188 -0.0227 -1.08 -0.9851 -0.8784 3081461 TimTec1_000086 FC(F)(F)c1cccc(c1)c2ccc(/C=N\C3CCS(=O)(=O)C3)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D21 compound treatment 0.156 -0.0566 -1.43 0.182 -0.0288 -1.36 -1.9722 -0.9997 1450123 TimTec1_000087 CCOC(=O)c1c(C)n(c2cccc(C)c2)c3ccc(O)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D22 compound treatment 0.256 0.0434 1.1 0.263 0.0522 2.47 2.5231 0.9334 3209729 TimTec1_000088 Cc1cccc(c1)C2Sc3ccccc3N=C4C2C(=O)c5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D23 mock treatment 0.198 -0.0146 -0.37 0.206 -0.00475 -0.22 -0.4191 -0.9719 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 D24 mock treatment 0.204 -0.00856 -0.22 0.217 0.00625 0.3 0.0558 0.1525 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E01 compound treatment 0.239 0.0264 0.67 0.214 0.00325 0.15 0.5813 0.8475 3209730 TimTec1_000089 CSc1ccccc1NC(=O)c2cc3NC4C(CCc5ccccc45)C(n3n2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E02 compound treatment 0.317 0.104 2.64 0.254 0.0432 2.04 3.3128 0.992 3081503 TimTec1_000090 Nc1c(C#N)c(cc(c1C#N)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E03 compound treatment 0.21 -0.00256 -0.06 0.203 -0.00775 -0.37 -0.3049 -0.8194 3081507 TimTec1_000091 Cc1c(Br)c(nn1CC(=O)N2CCOCC2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E04 compound treatment 0.225 0.0124 0.31 0.213 0.00225 0.11 0.2976 0.8964 1912602 TimTec1_000092 Brc1cccc(c1)C2C3CCCCC3=C(C#N)C(=O)C2(C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E05 compound treatment 0.2 -0.0126 -0.32 0.203 -0.00775 -0.37 -0.4836 -0.9975 3209731 TimTec1_000093 C[N+](C)(C)CC1CCCC1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E06 compound treatment 0.206 -0.00656 -0.17 0.201 -0.00975 -0.46 -0.4432 -0.9048 3081510 TimTec1_000094 [N-]=[N+]=NCc1noc(n1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E07 compound treatment 0.219 0.00644 0.16 0.202 -0.00875 -0.41 -0.1774 -0.3991 1182023 TimTec1_000095 CCCN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E08 compound treatment 0.222 0.00944 0.24 0.204 -0.00675 -0.32 -0.0569 -0.1428 3081512 TimTec1_000096 O=C(NCC[n+]1ccc2ccccc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E09 compound treatment 0.204 -0.00856 -0.22 0.198 -0.0127 -0.6 -0.5793 -0.9045 1029436 TimTec1_000097 OC(=O)CCC(=O)Oc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E10 compound treatment 0.213 4.38E-4 0.01 0.208 -0.00275 -0.13 -0.0841 -0.6446 3209732 TimTec1_000098 Nc1ccc(OCC(O)C[n+]2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E11 compound treatment 0.22 0.00744 0.19 0.222 0.0113 0.53 0.509 0.9024 3081515 TimTec1_000099 O=C(Nc1cccc(NC(=O)/C=C/c2ccco2)n1)/C=C/c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E12 compound treatment 0.199 -0.0136 -0.34 0.204 -0.00675 -0.32 -0.4681 -0.9994 1009007 TimTec1_000100 CCCC(=O)NCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E13 compound treatment 0.21 -0.00256 -0.06 0.192 -0.0187 -0.89 -0.6726 -0.7568 1705451 TimTec1_000101 CC1C2COCC2CC(C1O)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E14 compound treatment 0.195 -0.0176 -0.44 0.204 -0.00675 -0.32 -0.5396 -0.9869 1074947 TimTec1_000102 Cc1ccc[n+](Cc2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E15 compound treatment 0.251 0.0384 0.97 0.234 0.0233 1.1 1.4644 0.9981 1394494 TimTec1_000103 Nc1ccc(c2nc3cc(Cl)ccc3o2)c(O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E16 compound treatment 0.198 -0.0146 -0.37 0.199 -0.0118 -0.56 -0.6531 -0.9801 3209733 TimTec1_000104 CN(C)/C=C(\C=[N+](C)C)/c1cc([nH]n1)\C(=C/N(C)C)\C=[N+](C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E17 compound treatment 0.191 -0.0216 -0.55 0.202 -0.00875 -0.41 -0.678 -0.9907 3081522 TimTec1_000105 Oc1ccc(Cl)cc1/N=C/c2ccc(o2)c3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E18 compound treatment 0.167 -0.0456 -1.15 0.194 -0.0168 -0.79 -1.3745 -0.9833 1633318 TimTec1_000106 Oc1ccc2occ(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E19 compound treatment 0.2 -0.0126 -0.32 0.206 -0.00475 -0.22 -0.3834 -0.9856 1221609 TimTec1_000107 CCOC(=O)C1(COC(=O)C1)c2csc(N)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E20 compound treatment 0.238 0.0254 0.64 0.257 0.0462 2.19 2.0008 0.8779 1365512 TimTec1_000108 CSc1c(CC(=O)NCCc2ccccc2)n(C)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E21 compound treatment 0.193 -0.0196 -0.49 0.208 -0.00275 -0.13 -0.4417 -0.8636 3081562 TimTec1_000109 Cc1c(/C=N/c2cccc3nsnc23)c(O)n4c5ccccc5nc4c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E22 compound treatment 0.215 0.00244 0.06 0.209 -0.00175 -0.08 -0.0149 -0.1446 1408177 TimTec1_000110 O=C(CCN1CCCCC1)c2cc3ccccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E23 mock treatment 0.197 -0.0156 -0.39 0.202 -0.00875 -0.41 -0.5707 -0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 E24 mock treatment 0.214 0.00144 0.04 0.213 0.00225 0.11 0.1009 0.8978 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F01 compound treatment 0.226 0.0134 0.34 0.219 0.00825 0.39 0.516 0.9976 1212077 TimTec1_000111 CCOC(=O)c1cc2ccccc2nc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F02 compound treatment 0.206 -0.00656 -0.17 0.202 -0.00875 -0.41 -0.4098 -0.9195 3209734 TimTec1_000112 C=CCNC(=O)CC1CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F03 compound treatment 0.244 0.0314 0.79 0.225 0.0143 0.67 1.0384 0.9966 3209735 TimTec1_000113 COc1ccc(O)c(c1)c2c[nH]c(=S)nc2c3cc(OC)ccc3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F04 compound treatment 0.214 0.00144 0.04 0.216 0.00525 0.25 0.2012 0.8021 1743325 TimTec1_000114 COc1ccc2nc3-c4cccc5cccc(-c3nc2c1)c45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F05 compound treatment 0.218 0.00544 0.14 0.209 -0.00175 -0.08 0.0387 0.2413 2104259 TimTec1_000115 Brc1cccc(c1)c2n[nH]c(=O)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F06 compound treatment 0.219 0.00644 0.16 0.213 0.00225 0.11 0.1903 0.9787 1644388 TimTec1_000116 O=S(=O)(CCc1ccncc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F07 compound treatment 0.215 0.00244 0.06 0.205 -0.00575 -0.27 -0.1486 -0.5333 1066566 TimTec1_000117 Cc1ccc(cc1)S(=O)(=O)N2CCC(=O)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F08 compound treatment 0.224 0.0114 0.29 0.21 -7.5E-4 -0.04 0.1794 0.6158 1595822 TimTec1_000118 Nc1ccc(cc1)C(=O)NCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F09 compound treatment 0.198 -0.0146 -0.37 0.217 0.00625 0.3 -0.0514 -0.1089 3209736 TimTec1_000119 CN(C)Cc1c(C#N)c2ccccc2n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F10 compound treatment 0.227 0.0144 0.37 0.215 0.00425 0.2 0.4002 0.9604 3081571 TimTec1_000120 Cc1c(O)n(nc1/C=N/n2cnnc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F11 compound treatment 0.19 -0.0226 -0.57 0.2 -0.0107 -0.51 -0.7627 -0.9983 3209737 TimTec1_000121 Oc1ccc(cc1)n2cccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F12 compound treatment 0.204 -0.00856 -0.22 0.209 -0.00175 -0.08 -0.2116 -0.9129 1378112 TimTec1_000122 CC(C)(C)C(=O)c1sc2nc3CCCc3c(c4cccs4)c2c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F13 compound treatment 0.217 0.00444 0.11 0.206 -0.00475 -0.22 -0.0794 -0.3165 1389415 TimTec1_000123 Clc1cccc(OCCN2CCOCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F14 compound treatment 0.254 0.0414 1.05 0.255 0.0442 2.09 2.22 0.9489 3209738 TimTec1_000124 COc1ccc(C/N=C/C2C(=O)N(N=C2C(F)(F)F)c3nc4ccccc4s3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F15 compound treatment 0.205 -0.00756 -0.19 0.21 -7.5E-4 -0.04 -0.1603 -0.8242 1562364 TimTec1_000125 CN1CCN(CCOc2ccccc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F16 compound treatment 0.21 -0.00256 -0.06 0.214 0.00325 0.15 0.0628 0.3768 1380422 TimTec1_000126 Brc1ccccc1OCc2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F17 compound treatment 0.195 -0.0176 -0.44 0.207 -0.00375 -0.18 -0.4393 -0.9189 1337811 TimTec1_000127 COc1ccc(NC(=O)c2ccc3nc(C)c(C)nc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F18 compound treatment 0.208 -0.00456 -0.12 0.239 0.0283 1.34 0.8628 0.6436 3209739 TimTec1_000128 O=C(/C=C/C(=O)c1ccccc1)N2c3ccccc3Sc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F19 compound treatment 0.279 0.0664 1.68 0.265 0.0543 2.56 3.0012 0.979 1683844 TimTec1_000129 CC1(C)CC(C)(c2ccccc2)c3cc(SC#N)ccc3N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F20 compound treatment 0.206 -0.00656 -0.17 0.209 -0.00175 -0.08 -0.1758 -0.9483 1442200 TimTec1_000130 CC1CCN(CC(O)COc2c(F)cc(Br)cc2F)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F21 compound treatment 0.191 -0.0216 -0.55 0.193 -0.0177 -0.84 -0.9788 -0.9782 1404864 TimTec1_000131 OCCN(CCO)Cc1c(O)ccc2occ(C(=O)c3cccs3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F22 compound treatment 0.207 -0.00556 -0.14 0.217 0.00625 0.3 0.1095 0.3346 1413355 TimTec1_000132 CSC1=NC2(CCCCC2)NC3=C1CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F23 mock treatment 0.211 -0.00156 -0.04 0.198 -0.0127 -0.6 -0.4541 -0.7518 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 F24 mock treatment 0.211 -0.00156 -0.04 0.215 0.00425 0.2 0.1141 0.5574 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G01 compound treatment 0.23 0.0174 0.44 0.214 0.00325 0.15 0.4204 0.9004 1746897 TimTec1_000133 CC1Cc2ccccc2N1C(=O)c3cccc(n3)C(=O)N4C(C)Cc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G02 compound treatment 0.265 0.0524 1.33 0.224 0.0133 0.63 1.3804 0.9414 1210571 TimTec1_000134 CCOC(=O)C1(C#N)C(C=C(C(=C1N)C#N)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G03 compound treatment 0.208 -0.00456 -0.12 0.211 2.5E-4 0.01 -0.0732 -0.6314 1738871 TimTec1_000135 O=C(C1CC1(c2ccccc2)c3ccccc3)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G04 compound treatment 0.207 -0.00556 -0.14 0.19 -0.0208 -0.98 -0.7931 -0.8003 1495985 TimTec1_000136 CC(C)Cc1cc(c(C#N)c(N)n1)c2cccc(Br)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G05 compound treatment 0.216 0.00344 0.09 0.219 0.00825 0.39 0.3372 0.844 1728047 TimTec1_000137 CC(C)(C)c1cc(CCC(=O)NCCN)cc(c1O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G06 compound treatment 0.204 -0.00856 -0.22 0.206 -0.00475 -0.22 -0.3119 -0.9998 1006115 TimTec1_000138 CCN(CC)C1CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G07 compound treatment 0.206 -0.00656 -0.17 0.196 -0.0147 -0.7 -0.6104 -0.8516 1442213 TimTec1_000139 CN(C)c1nc(Cl)nc(n1)N(CN2C(=O)c3ccccc3C2=O)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G08 compound treatment 0.209 -0.00356 -0.09 0.192 -0.0187 -0.89 -0.6905 -0.775 1391498 TimTec1_000140 Cc1nc2n(C)c(=O)n(C)c(=O)c2cc1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G09 compound treatment 0.202 -0.0106 -0.27 0.208 -0.00275 -0.13 -0.2808 -0.9453 1225682 TimTec1_000141 CC(C)Nc1nc(NC(C)C)nc(n1)N(C)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G10 compound treatment 0.21 -0.00256 -0.06 0.215 0.00425 0.2 0.0963 0.456 1485808 TimTec1_000142 Cc1cccc(C[N+](C)(C)CCC(=O)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G11 compound treatment 0.195 -0.0176 -0.44 0.192 -0.0187 -0.89 -0.9407 -0.9489 1186157 TimTec1_000143 CC12CCCCC2=NC(N1O)c3ccccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G12 compound treatment 0.201 -0.0116 -0.29 0.215 0.00425 0.2 -0.0646 -0.1822 1025931 TimTec1_000144 Cc1ccc(cc1)S(=O)(=O)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G13 compound treatment 0.216 0.00344 0.09 0.206 -0.00475 -0.22 -0.0973 -0.4042 1323961 TimTec1_000145 S=C(CC(=S)N1CCOCC1)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G14 compound treatment 0.204 -0.00856 -0.22 0.199 -0.0118 -0.56 -0.5458 -0.9156 3209861 TimTec1_000146 CC(=O)NC1CCCCc2sccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G15 compound treatment 0.222 0.00944 0.24 0.221 0.0103 0.48 0.5113 0.9467 1288570 TimTec1_000147 CCCC(CCC)c1nc2ccncc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G16 compound treatment 0.195 -0.0176 -0.44 0.199 -0.0118 -0.56 -0.7067 -0.9938 3209862 TimTec1_000148 OC1=C(C2C3C(CCCC3=O)Oc4ccccc24)C(=O)CCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G17 compound treatment 0.153 -0.0596 -1.51 0.16 -0.0508 -2.4 -2.7613 -0.9748 3081632 TimTec1_000149 OC(=O)CCC/N=C(\c1ccc(Cl)cc1)/c2cc(F)ccc2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G18 compound treatment 0.21 -0.00256 -0.06 0.205 -0.00575 -0.27 -0.238 -0.8518 1713094 TimTec1_000150 CN(C)Cc1c(O)ccc2occ(C(=O)c3cccc(Br)c3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G19 compound treatment 0.204 -0.00856 -0.22 0.199 -0.0118 -0.56 -0.5458 -0.9156 3081667 TimTec1_000151 CCCC1CC(C)(OC1=O)C(=O)C[n+]2cccc(c2)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G20 compound treatment 0.181 -0.0316 -0.8 0.194 -0.0168 -0.79 -1.1242 -1.0 1405391 TimTec1_000152 COc1ccc(OC)c(c1)C(=O)c2coc3ccc(O)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G21 compound treatment 0.202 -0.0106 -0.27 0.205 -0.00575 -0.27 -0.381 -1.0 3081670 TimTec1_000153 CC(C)C1(CN2CC/3CN(C1)CC2)\C3=N/N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G22 compound treatment 0.234 0.0214 0.54 0.277 0.0663 3.13 2.5978 0.8173 1185154 TimTec1_000154 CCOC(=O)Cn1c(C)c(Sc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G23 mock treatment 0.196 -0.0166 -0.42 0.199 -0.0118 -0.56 -0.6889 -0.9903 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 G24 mock treatment 0.211 -0.00156 -0.04 0.212 0.00125 0.06 0.0139 0.1949 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H01 compound treatment 0.213 4.38E-4 0.01 0.207 -0.00375 -0.18 -0.1175 -0.6617 1114526 TimTec1_000155 NC(=O)c1ccccc1C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H02 compound treatment 0.199 -0.0136 -0.34 0.21 -7.5E-4 -0.04 -0.2675 -0.7761 3209863 TimTec1_000156 CC(C)c1ccc(cc1)C(C)(C)CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H03 compound treatment 0.206 -0.00656 -0.17 0.21 -7.5E-4 -0.04 -0.1424 -0.8393 1440514 TimTec1_000157 COc1ccccc1OCCN2CCN(CC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H04 compound treatment 0.2 -0.0126 -0.32 0.197 -0.0138 -0.65 -0.6842 -0.9458 3081674 TimTec1_000158 Cc1c(/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H05 compound treatment 0.195 -0.0176 -0.44 0.201 -0.00975 -0.46 -0.6399 -0.9998 3209864 TimTec1_000159 COc1ccc(Br)c2OCCOc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H06 compound treatment 0.21 -0.00256 -0.06 0.211 2.5E-4 0.01 -0.0375 -0.5687 3209865 TimTec1_000160 COc1ccc(NC(=O)CC(=O)CSc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H07 compound treatment 0.203 -0.00956 -0.24 0.205 -0.00575 -0.27 -0.3632 -0.9983 1282382 TimTec1_000161 CN1CCN(Cc2c(C#N)c3ccccc3n2C)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H08 compound treatment 0.201 -0.0116 -0.29 0.203 -0.00775 -0.37 -0.4658 -0.9937 1156260 TimTec1_000162 O=C(CSc1nc2ccccc2o1)Nc3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H09 compound treatment 0.209 -0.00356 -0.09 0.203 -0.00775 -0.37 -0.3228 -0.8555 1296268 TimTec1_000163 Cn1c(CN2CCOCC2)c(C#N)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H10 compound treatment 0.207 -0.00556 -0.14 0.224 0.0133 0.63 0.3435 0.535 1566355 TimTec1_000164 C1CCC(CC1)Nc2c(nnn2C3CCCCC3)c4ccn[nH]4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H11 compound treatment 0.201 -0.0116 -0.29 0.199 -0.0118 -0.56 -0.5995 -0.9551 3081679 TimTec1_000165 CNC(=O)CCc1cc2ccccc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H12 compound treatment 0.183 -0.0296 -0.75 0.205 -0.00575 -0.27 -0.7207 -0.9062 1429944 TimTec1_000166 NC(=S)c1cnc2ccccn2c1=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H13 compound treatment 0.211 -0.00156 -0.04 0.195 -0.0158 -0.74 -0.5544 -0.7436 1210033 TimTec1_000167 O=C(CCN1CCN(CC1)c2ccccc2)Nc3nccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H14 compound treatment 0.212 -5.62E-4 -0.01 0.221 0.0103 0.48 0.3326 0.6861 3209866 TimTec1_000168 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/CCN4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H15 compound treatment 0.194 -0.0186 -0.47 0.198 -0.0127 -0.6 -0.7581 -0.9923 3081684 TimTec1_000169 COc1ccc(/C=N/c2oc(C)c(C)c2C#N)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H16 compound treatment 0.192 -0.0206 -0.52 0.207 -0.00375 -0.18 -0.493 -0.8975 3209867 TimTec1_000170 C[n+]1c(COc2ccccc2O)sc3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H17 compound treatment 0.206 -0.00656 -0.17 0.205 -0.00575 -0.27 -0.3095 -0.972 1912978 TimTec1_000171 CC(=O)N1c2ccccc2C(C)(CC1(C)C)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H18 compound treatment 0.195 -0.0176 -0.44 0.201 -0.00975 -0.46 -0.6399 -0.9998 3081687 TimTec1_000172 Cn1ccnc1C(=O)Oc2ccccc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H19 compound treatment 0.256 0.0434 1.1 0.254 0.0432 2.04 2.2223 0.9575 1280653 TimTec1_000173 CC1=CC(C)(C)N(c2ccccc12)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H20 compound treatment 0.199 -0.0136 -0.34 0.2 -0.0107 -0.51 -0.6018 -0.9817 3209868 TimTec1_000174 O=c1[nH]c2ccc(/N=C/c3ccc4OCOc4c3)cc2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H21 compound treatment 0.2 -0.0126 -0.32 0.203 -0.00775 -0.37 -0.4836 -0.9975 3081729 TimTec1_000175 Nc1no[n+]([O-])c1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H22 compound treatment 0.24 0.0274 0.69 0.222 0.0113 0.53 0.8666 0.9914 3081731 TimTec1_000176 CCOc1ccc2S/C(=C/NC(C)CC)/C(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H23 mock treatment 0.196 -0.0166 -0.42 0.218 0.00725 0.34 -0.0538 -0.0993 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 H24 mock treatment 0.233 0.0204 0.52 0.201 -0.00975 -0.46 0.0395 0.057 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I01 compound treatment 0.248 0.0354 0.9 0.234 0.0233 1.1 1.4107 0.9949 1160113 TimTec1_000177 Cc1ccccc1OCC(=O)Nc2ccc3nn(nc3c2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I02 compound treatment 0.281 0.0684 1.73 0.222 0.0113 0.53 1.5996 0.8836 1912584 TimTec1_000178 Nc1nc(cc(c1C#N)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I03 compound treatment 0.208 -0.00456 -0.12 0.208 -0.00275 -0.13 -0.1735 -0.9982 3081734 TimTec1_000179 COC(=O)CCC(=O)Nc1nccs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I04 compound treatment 0.205 -0.00756 -0.19 0.207 -0.00375 -0.18 -0.2606 -0.9993 1175548 TimTec1_000180 CC(=O)Nc1nc(cc(c1C#N)c2ccccc2)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I05 compound treatment 0.201 -0.0116 -0.29 0.213 0.00225 0.11 -0.1315 -0.4227 1060191 TimTec1_000181 S=C1N(CN2CCCCC2)CCN1CN3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I06 compound treatment 0.201 -0.0116 -0.29 0.208 -0.00275 -0.13 -0.2986 -0.9334 3209869 TimTec1_000182 CC[N+](C)(CC)Cc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I07 compound treatment 0.141 -0.0716 -1.81 0.149 -0.0617 -2.92 -3.3435 -0.9735 3209870 TimTec1_000183 Cc1cc(NN)nc(SCC(=O)NN)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I08 compound treatment 0.214 0.00144 0.04 0.204 -0.00675 -0.32 -0.1999 -0.6225 1289525 TimTec1_000184 C[N+]1(CC(O)C[N+]2(C)CCCCC2)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I09 compound treatment 0.251 0.0384 0.97 0.224 0.0133 0.63 1.1301 0.9774 1505713 TimTec1_000185 C1=C(N=C2C=Cc3nonc3C12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I10 compound treatment 0.211 -0.00156 -0.04 0.213 0.00225 0.11 0.0473 0.4167 1080215 TimTec1_000186 OP(=O)(Nc1ccccc1)Nc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I11 compound treatment 0.211 -0.00156 -0.04 0.219 0.00825 0.39 0.2478 0.6322 3209871 TimTec1_000187 Cc1c(Br)c(nn1CC(=O)N)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I12 compound treatment 0.199 -0.0136 -0.34 0.215 0.00425 0.2 -0.1004 -0.2526 1668354 TimTec1_000188 O=C(N1CCCCC1)c2ccccc2C(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I13 compound treatment 0.204 -0.00856 -0.22 0.221 0.0103 0.48 0.1896 0.3572 1230919 TimTec1_000189 CN(C)CCNc1nc(no1)c2noc(NCCN(C)C)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I14 compound treatment 0.202 -0.0106 -0.27 0.206 -0.00475 -0.22 -0.3476 -0.9963 1641088 TimTec1_000190 C[N+]1(CC(O)CN2CCCC2=O)CCCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I15 compound treatment 0.199 -0.0136 -0.34 0.21 -7.5E-4 -0.04 -0.2675 -0.7761 1479834 TimTec1_000191 CC1(C)CC(CC(C)(C)N1)NC(=O)N2c3ccccc3CCc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I16 compound treatment 0.191 -0.0216 -0.55 0.203 -0.00775 -0.37 -0.6445 -0.9813 3209872 TimTec1_000192 CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I17 compound treatment 0.227 0.0144 0.37 0.21 -7.5E-4 -0.04 0.233 0.6354 1350657 TimTec1_000193 COc1ccc2NC(C)(C)c3ssc(=S)c3-c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I18 compound treatment 0.19 -0.0226 -0.57 0.194 -0.0168 -0.79 -0.9633 -0.9871 1439817 TimTec1_000194 CC(=O)Oc1ccc2occ(C(=O)c3cc4ccccc4o3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I19 compound treatment 0.204 -0.00856 -0.22 0.212 0.00125 0.06 -0.1113 -0.496 1619809 TimTec1_000195 Nc1nc(cc(c1C#N)c2ccccc2Cl)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I20 compound treatment 0.218 0.00544 0.14 0.219 0.00825 0.39 0.373 0.902 1402303 TimTec1_000196 CN(C)CCC(=O)c1coc2ccc(OC(=O)C)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I21 compound treatment 0.233 0.0204 0.52 0.25 0.0393 1.86 1.6774 0.8709 3209873 TimTec1_000197 C/C(=N\n1nnnc1Nc2ccccc2)/c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I22 compound treatment 0.197 -0.0156 -0.39 0.204 -0.00675 -0.32 -0.5039 -0.9946 1447918 TimTec1_000198 COC(=O)CCC(=O)c1cc2cc(Br)ccc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I23 mock treatment 0.201 -0.0116 -0.29 0.193 -0.0177 -0.84 -0.8 -0.9004 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 I24 mock treatment 0.215 0.00244 0.06 0.207 -0.00375 -0.18 -0.0818 -0.4357 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J01 compound treatment 0.211 -0.00156 -0.04 0.216 0.00525 0.25 0.1476 0.5872 1078582 TimTec1_000199 NC(=O)c1ccc2ccccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J02 compound treatment 0.2 -0.0126 -0.32 0.21 -7.5E-4 -0.04 -0.2497 -0.7812 1032512 TimTec1_000200 O=C1N(CNc2ccccc2)C(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J03 compound treatment 0.209 -0.00356 -0.09 0.202 -0.00875 -0.41 -0.3562 -0.8414 1725358 TimTec1_000201 Cc1ccc(cc1)S(=O)(=O)CCN2CCN(CC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J04 compound treatment 0.223 0.0104 0.26 0.219 0.00825 0.39 0.4624 0.9819 1122981 TimTec1_000202 O=C1NC(=O)c2cc(ccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J05 compound treatment 0.228 0.0154 0.39 0.221 0.0103 0.48 0.6186 0.9942 1020688 TimTec1_000203 Cc1ccc(NC(=O)CC(=O)Nc2ccc(C)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J06 compound treatment 0.198 -0.0146 -0.37 0.217 0.00625 0.3 -0.0514 -0.1089 1386865 TimTec1_000204 COC(=O)c1ccc(NC(=O)COc2cccc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J07 compound treatment 0.213 4.38E-4 0.01 0.207 -0.00375 -0.18 -0.1175 -0.6617 1498066 TimTec1_000205 CC(=O)Nc1c(oc2ccccc12)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J08 compound treatment 0.207 -0.00556 -0.14 0.2 -0.0107 -0.51 -0.4588 -0.8701 1326858 TimTec1_000206 CN1CCc2c(C1)c(nc3[nH]nc(N)c23)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J09 compound treatment 0.256 0.0434 1.1 0.263 0.0522 2.47 2.5231 0.9334 1734489 TimTec1_000207 Cn1c(CSCc2ccccc2)c(C#N)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J10 compound treatment 0.201 -0.0116 -0.29 0.208 -0.00275 -0.13 -0.2986 -0.9334 3209874 TimTec1_000208 O/N=C\1/C2CN3CC1(Cc4ccccc4)CN(C2)CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J11 compound treatment 0.212 -5.62E-4 -0.01 0.219 0.00825 0.39 0.2657 0.6809 3081797 TimTec1_000209 S(c1ccccn1)c2ncnc3c4ccccc4oc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J12 compound treatment 0.181 -0.0316 -0.8 0.197 -0.0138 -0.65 -1.0239 -0.9948 3209875 TimTec1_000210 CCOC(=O)[C@@]1(C#N)[C@H]([C@@H](N2C=C(C=C[C@H]21)C(=O)N)C(=O)N)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J13 compound treatment 0.254 0.0414 1.05 0.273 0.0623 2.94 2.8217 0.9033 3081799 TimTec1_000211 C(Sc1ncnc2c3ccccc3oc12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J14 compound treatment 0.175 -0.0376 -0.95 0.2 -0.0107 -0.51 -1.0309 -0.9571 3081800 TimTec1_000212 FC(F)(F)c1[nH]n(c2nc3ccccc3s2)c(=O)c1/C=N/Cc4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J15 compound treatment 0.199 -0.0136 -0.34 0.2 -0.0107 -0.51 -0.6018 -0.9817 1498770 TimTec1_000213 COc1cc(OC)cc(c1)C(=O)N2CCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J16 compound treatment 0.184 -0.0286 -0.72 0.207 -0.00375 -0.18 -0.636 -0.8553 1358111 TimTec1_000214 Oc1ccccc1OCC(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J17 compound treatment 0.203 -0.00956 -0.24 0.197 -0.0138 -0.65 -0.6306 -0.9093 1091978 TimTec1_000215 CCOC(=O)CN=C(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J18 compound treatment 0.206 -0.00656 -0.17 0.202 -0.00875 -0.41 -0.4098 -0.9195 1917358 TimTec1_000216 CN1CCN(CC(O)COCCC2(CC3CC4CC(C3)C2)C4)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J19 compound treatment 0.199 -0.0136 -0.34 0.208 -0.00275 -0.13 -0.3344 -0.9119 1066363 TimTec1_000217 COc1ccc2NC(C)(C)C=C(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J20 compound treatment 0.182 -0.0306 -0.77 0.182 -0.0288 -1.36 -1.5074 -0.9642 1921867 TimTec1_000218 On1c(nc-2c1CCc3c2no[n+]3[O-])c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J21 compound treatment 0.195 -0.0176 -0.44 0.212 0.00125 0.06 -0.2722 -0.6076 3081805 TimTec1_000219 Nc1c(no[n+]1[O-])C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J22 compound treatment 0.201 -0.0116 -0.29 0.203 -0.00775 -0.37 -0.4658 -0.9937 1879059 TimTec1_000220 CNC(=O)N(Cc1cccnc1)Cc2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J23 mock treatment 0.2 -0.0126 -0.32 0.198 -0.0127 -0.6 -0.6508 -0.9552 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 J24 mock treatment 0.214 0.00144 0.04 0.205 -0.00575 -0.27 -0.1665 -0.6072 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K01 compound treatment 0.217 0.00444 0.11 0.215 0.00425 0.2 0.2214 0.9621 1259801 TimTec1_000221 CS(=O)(=O)c1ccc2nc(NC(=O)C3CCCO3)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K02 compound treatment 0.22 0.00744 0.19 0.189 -0.0217 -1.03 -0.5941 -0.5684 1151146 TimTec1_000222 Nc1c(C#N)c(c2ccccc2)c3CCCCc3c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K03 compound treatment 0.211 -0.00156 -0.04 0.213 0.00225 0.11 0.0473 0.4167 1392387 TimTec1_000223 Brc1ccc(o1)C(=O)Nc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K04 compound treatment 0.204 -0.00856 -0.22 0.207 -0.00375 -0.18 -0.2784 -0.9951 1275980 TimTec1_000224 Clc1ccc(OCC(=O)NCC=C)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K05 compound treatment 0.174 -0.0386 -0.97 0.189 -0.0217 -1.03 -1.4164 -0.9996 1285366 TimTec1_000225 Cc1cccc(CN2CCN(Cc3cccc(C)c3O)CC2)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K06 compound treatment 0.204 -0.00856 -0.22 0.209 -0.00175 -0.08 -0.2116 -0.9129 3081809 TimTec1_000226 Cc1cc(C)nc(SCC(=O)NN)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K07 compound treatment 0.197 -0.0156 -0.39 0.215 0.00425 0.2 -0.1362 -0.3082 1584109 TimTec1_000227 NNC(=O)C1CC2CC1CC2C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K08 compound treatment 0.209 -0.00356 -0.09 0.207 -0.00375 -0.18 -0.189 -0.9507 1914424 TimTec1_000228 C(=N/C(\N=C\c1ccccc1)c2ccccc2)\c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K09 compound treatment 0.212 -5.62E-4 -0.01 0.222 0.0113 0.53 0.366 0.688 3081861 TimTec1_000229 COC(=O)c1ccc(NC(=S)NC(=O)N2CCOCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K10 compound treatment 0.201 -0.0116 -0.29 0.212 0.00125 0.06 -0.1649 -0.553 3209999 TimTec1_000230 CC(=O)OC1COC(NC(=S)Oc2ccccc2)C(OC(=O)C)C1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K11 compound treatment 0.207 -0.00556 -0.14 0.21 -7.5E-4 -0.04 -0.1245 -0.8585 3081863 TimTec1_000231 CCOC(=O)Cn1nc(cc1C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K12 compound treatment 0.202 -0.0106 -0.27 0.198 -0.0127 -0.6 -0.615 -0.9329 3210000 TimTec1_000232 COc1ccc(/C=C/C(=O)OC2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K13 compound treatment 0.22 0.00744 0.19 0.236 0.0253 1.19 0.977 0.8085 3081865 TimTec1_000233 c1ccc(cc1)c2cnc3nonc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K14 compound treatment 0.204 -0.00856 -0.22 0.22 0.00925 0.44 0.1561 0.32 1474168 TimTec1_000234 COc1ccc(CCN(C)C(=S)NN)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K15 compound treatment 0.237 0.0244 0.62 0.242 0.0313 1.48 1.4815 0.9252 1445690 TimTec1_000235 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)N3CCCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K16 compound treatment 0.229 0.0164 0.42 0.233 0.0222 1.05 1.0376 0.9175 1033126 TimTec1_000236 Cc1ccc(cc1)S(=O)(=O)Nc2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K17 compound treatment 0.218 0.00544 0.14 0.216 0.00525 0.25 0.2727 0.9612 1183681 TimTec1_000237 COc1cc(NC(=O)Cc2ccc(F)cc2)cc(c1)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K18 compound treatment 0.201 -0.0116 -0.29 0.201 -0.00975 -0.46 -0.5326 -0.9759 1604299 TimTec1_000238 COc1cc2c(NC(=O)C)c(CN(C)C)oc2c(Cl)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K19 compound treatment 0.225 0.0124 0.31 0.235 0.0243 1.15 1.033 0.869 3210001 TimTec1_000239 NS(=O)(=O)c1ccc(NC=C2C(=O)c3ccccc3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K20 compound treatment 0.179 -0.0336 -0.85 0.233 0.0222 1.05 0.1437 0.1064 3081870 TimTec1_000240 CCOC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K21 compound treatment 0.207 -0.00556 -0.14 0.205 -0.00575 -0.27 -0.2917 -0.953 3210002 TimTec1_000241 S=c1n(CN(Cc2ccccc2)Cc3ccccc3)nnn1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K22 compound treatment 0.202 -0.0106 -0.27 0.21 -7.5E-4 -0.04 -0.2139 -0.794 1023688 TimTec1_000242 CN(C)CCC(=O)c1ccco1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K23 mock treatment 0.196 -0.0166 -0.42 0.198 -0.0127 -0.6 -0.7223 -0.9842 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 K24 mock treatment 0.219 0.00644 0.16 0.205 -0.00575 -0.27 -0.0771 -0.2434 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L01 compound treatment 0.198 -0.0146 -0.37 0.229 0.0182 0.86 0.3497 0.3728 1264988 TimTec1_000243 COc1cc(N)c(Cl)cc1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L02 compound treatment 0.209 -0.00356 -0.09 0.206 -0.00475 -0.22 -0.2225 -0.9195 1706058 TimTec1_000244 CC(=O)N(CN1C(=O)c2ccccc2C1=O)c3ccccc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L03 compound treatment 0.198 -0.0146 -0.37 0.209 -0.00175 -0.08 -0.3188 -0.8449 1357677 TimTec1_000245 CNC(=O)c1cnc2cc(Cl)ccc2c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L04 compound treatment 0.201 -0.0116 -0.29 0.2 -0.0107 -0.51 -0.5661 -0.9655 1569209 TimTec1_000246 O=S(=O)(NC1c2ccccc2Oc3ccccc13)c4ccc5ccccc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L05 compound treatment 0.225 0.0124 0.31 0.235 0.0243 1.15 1.033 0.869 1015215 TimTec1_000247 COc1ccc(NC(=O)CC(=O)Nc2ccc(OC)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L06 compound treatment 0.206 -0.00656 -0.17 0.206 -0.00475 -0.22 -0.2761 -0.9889 1490465 TimTec1_000248 COc1ccc(SCC(=O)Nc2ccccn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L07 compound treatment 0.211 -0.00156 -0.04 0.203 -0.00775 -0.37 -0.287 -0.7788 1204062 TimTec1_000249 CSc1c(CC(=O)NN)n(C)c2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L08 compound treatment 0.201 -0.0116 -0.29 0.199 -0.0118 -0.56 -0.5995 -0.9551 1235682 TimTec1_000250 CCc1nc2[nH]nc(N)c2c3CC(C)(C)OCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L09 compound treatment 0.228 0.0154 0.39 0.224 0.0133 0.63 0.7189 0.9741 3081877 TimTec1_000251 O=C(/C=C/N1CCOCC1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L10 compound treatment 0.201 -0.0116 -0.29 0.211 2.5E-4 0.01 -0.1984 -0.678 3210003 TimTec1_000252 C[n+]1ccc(/C=C/c2cccs2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L11 compound treatment 0.181 -0.0316 -0.8 0.192 -0.0187 -0.89 -1.191 -0.9986 1338690 TimTec1_000253 CN(C)Cc1c(O)ccc2occ(C(=O)c3ccc(C)cc3)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L12 compound treatment 0.216 0.00344 0.09 0.222 0.0113 0.53 0.4375 0.8119 1654307 TimTec1_000254 CC1(C)Cc2c(C#N)c3nc(cnn3c2CO1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L13 compound treatment 0.199 -0.0136 -0.34 0.208 -0.00275 -0.13 -0.3344 -0.9119 1245793 TimTec1_000255 CCc1oc2ccccc2c1C(=O)c3ccc(OC(=O)C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L14 compound treatment 0.2 -0.0126 -0.32 0.204 -0.00675 -0.32 -0.4502 -1.0 3081942 TimTec1_000256 CN(C)S(=O)(=O)c1ccc(N/C=C\2/C(=C(C#N)C(=O)N(C)C2=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L15 compound treatment 0.184 -0.0286 -0.72 0.186 -0.0248 -1.17 -1.338 -0.9731 1570064 TimTec1_000257 Cc1ccc2nc(Nc3ccccc3)cc(C)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L16 compound treatment 0.199 -0.0136 -0.34 0.21 -7.5E-4 -0.04 -0.2675 -0.7761 1509985 TimTec1_000258 C=CCC1CCCCC1NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L17 compound treatment 0.238 0.0254 0.64 0.243 0.0323 1.52 1.5328 0.9263 1455868 TimTec1_000259 COc1cccc(NC(=O)c2ccc(OC(=S)N3CCC(C)CC3)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L18 compound treatment 0.207 -0.00556 -0.14 0.2 -0.0107 -0.51 -0.4588 -0.8701 3210004 TimTec1_000260 Fc1ccc(/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L19 compound treatment 0.258 0.0454 1.15 0.293 0.0823 3.89 3.5617 0.8785 1369950 TimTec1_000261 CCOc1ccc2N(C)C(C)(C)c3ssc(=S)c3-c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L20 compound treatment 0.198 -0.0146 -0.37 0.183 -0.0278 -1.31 -1.1879 -0.8719 3210005 TimTec1_000262 NC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L21 compound treatment 0.205 -0.00756 -0.19 0.228 0.0173 0.82 0.4414 0.527 1298997 TimTec1_000263 CCOC(=O)c1c(CNc2cccc(c2)C(=O)N)n(C)c3cc(Br)c(OC(=O)C)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L22 compound treatment 0.2 -0.0126 -0.32 0.201 -0.00975 -0.46 -0.5505 -0.9835 1677367 TimTec1_000264 O=C(Nc1c(cnn1c2ccccc2)C(=O)N3CCCCC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L23 mock treatment 0.203 -0.00956 -0.24 0.214 0.00325 0.15 -0.0623 -0.2175 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 L24 mock treatment 0.218 0.00544 0.14 0.22 0.00925 0.44 0.4064 0.8866 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M01 compound treatment 0.227 0.0144 0.37 0.221 0.0103 0.48 0.6007 0.9902 1321921 TimTec1_000265 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M02 compound treatment 0.236 0.0234 0.59 0.228 0.0173 0.82 0.9956 0.9877 3081949 TimTec1_000266 CCC1(C)C/C(=C\C)/C(=C(N)C1(C#N)C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M03 compound treatment 0.207 -0.00556 -0.14 0.213 0.00225 0.11 -0.0242 -0.1374 1666559 TimTec1_000267 COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)ncn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M04 compound treatment 0.211 -0.00156 -0.04 0.21 -7.5E-4 -0.04 -0.053 -0.9985 1006470 TimTec1_000268 C[N+](C)(Cc1ccccc1)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M05 compound treatment 0.205 -0.00756 -0.19 0.211 2.5E-4 0.01 -0.1268 -0.6621 3210006 TimTec1_000269 O=S(N1CCOCC1)c2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M06 compound treatment 0.233 0.0204 0.52 0.233 0.0222 1.05 1.1091 0.9464 3081952 TimTec1_000270 S=C(Nc1ccccc1)N=S(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M07 compound treatment 0.202 -0.0106 -0.27 0.204 -0.00675 -0.32 -0.4145 -0.9961 1489996 TimTec1_000271 COC1OC2COC(OC2CC1O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M08 compound treatment 0.21 -0.00256 -0.06 0.206 -0.00475 -0.22 -0.2046 -0.8754 3210007 TimTec1_000272 O=C(c1ccccc1)c2cc[n+](Cc3ccccn3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M09 compound treatment 0.237 0.0244 0.62 0.249 0.0382 1.81 1.7155 0.8978 3210008 TimTec1_000273 Cc1ccc(/C=C/C(=O)NC(=S)N2CCN(CC2)c3ccc(F)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M10 compound treatment 0.197 -0.0156 -0.39 0.204 -0.00675 -0.32 -0.5039 -0.9946 1433383 TimTec1_000274 CCCOC(=S)NC1OCC(O)C(O)C1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M11 compound treatment 0.222 0.00944 0.24 0.214 0.00325 0.15 0.2774 0.9773 1720341 TimTec1_000275 O=C(Nc1ccc(cc1)c2ccccc2)C3CC3c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M12 compound treatment 0.201 -0.0116 -0.29 0.205 -0.00575 -0.27 -0.3989 -0.9993 3081955 TimTec1_000276 COc1ccc(/C=C/C(=O)NC(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M13 compound treatment 0.192 -0.0206 -0.52 0.207 -0.00375 -0.18 -0.493 -0.8975 1475730 TimTec1_000277 CCOC(=O)c1nonc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M14 compound treatment 0.203 -0.00956 -0.24 0.206 -0.00475 -0.22 -0.3297 -0.9993 3082017 TimTec1_000278 Clc1ccc(cc1)C2=NN=C(SC2)N3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M15 compound treatment 0.21 -0.00256 -0.06 0.206 -0.00475 -0.22 -0.2046 -0.8754 1344248 TimTec1_000279 CCN(CC)CCC(O)(C1CCCCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M16 compound treatment 0.192 -0.0206 -0.52 0.205 -0.00575 -0.27 -0.5598 -0.9543 1532600 TimTec1_000280 Cc1nc2ccccc2cc1C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M17 compound treatment 0.197 -0.0156 -0.39 0.207 -0.00375 -0.18 -0.4036 -0.9352 3210120 TimTec1_000281 COc1ccc(cc1)c2cc(n3nc(cc3n2)C(=O)NCCN4CCOCC4)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M18 compound treatment 0.254 0.0414 1.05 0.257 0.0462 2.19 2.2868 0.9432 1325986 TimTec1_000282 Cc1ccc(o1)C(=O)c2coc3ccc(O)cc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M19 compound treatment 0.201 -0.0116 -0.29 0.199 -0.0118 -0.56 -0.5995 -0.9551 3210121 TimTec1_000283 OCC(CO)(CO)NC=C1C(=O)c2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M20 compound treatment 0.211 -0.00156 -0.04 0.213 0.00225 0.11 0.0473 0.4167 1295715 TimTec1_000284 OC(=O)CCCc1cc2cc(Br)ccc2o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M21 compound treatment 0.226 0.0134 0.34 0.247 0.0362 1.71 1.452 0.8311 3210122 TimTec1_000285 Brc1ccc(/N=C(\c2ccccc2)/c3ccncc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M22 compound treatment 0.206 -0.00656 -0.17 0.209 -0.00175 -0.08 -0.1758 -0.9483 1536799 TimTec1_000286 Clc1cccc(NC(=O)NCCN2CCCCC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M23 mock treatment 0.206 -0.00656 -0.17 0.195 -0.0158 -0.74 -0.6438 -0.844 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 M24 mock treatment 0.222 0.00944 0.24 0.21 -7.5E-4 -0.04 0.1436 0.5955 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N01 compound treatment 0.221 0.00844 0.21 0.226 0.0153 0.72 0.6606 0.8787 1530149 TimTec1_000287 CCCCN1CCC(CC1)(Nc2ccccc2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N02 compound treatment 0.212 -5.62E-4 -0.01 0.215 0.00425 0.2 0.132 0.6554 1146434 TimTec1_000288 O=C(COC(=O)c1ccc(cc1)N2C(=O)c3ccccc3C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N03 compound treatment 0.211 -0.00156 -0.04 0.204 -0.00675 -0.32 -0.2536 -0.7886 1353615 TimTec1_000289 CCOC(=O)c1c(CN(CC)CC)oc2ccc(OC)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N04 compound treatment 0.209 -0.00356 -0.09 0.211 2.5E-4 0.01 -0.0553 -0.6091 1022729 TimTec1_000290 O=C1N(C2c3ccccc3Oc4ccccc24)C(=O)c5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N05 compound treatment 0.212 -5.62E-4 -0.01 0.224 0.0133 0.63 0.4329 0.6909 3082023 TimTec1_000291 O=C1N(/N=C/c2ccccc2)C(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N06 compound treatment 0.204 -0.00856 -0.22 0.212 0.00125 0.06 -0.1113 -0.496 3210123 TimTec1_000292 O=C(CSc1ccccn1)Nc2ccccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N07 compound treatment 0.194 -0.0186 -0.47 0.212 0.00125 0.06 -0.2901 -0.6132 3082025 TimTec1_000293 Cc1cc(n[nH]1)c2cc(C)[nH]n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N08 compound treatment 0.197 -0.0156 -0.39 0.208 -0.00275 -0.13 -0.3701 -0.8932 1617345 TimTec1_000294 CN1CCc2c(C1)c(NCCO)nc3[nH]nc(N)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N09 compound treatment 0.205 -0.00756 -0.19 0.215 0.00425 0.2 0.0069 0.0248 1226159 TimTec1_000295 C(Cc1ccncc1)Nc2ccc(OCc3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N10 compound treatment 0.191 -0.0216 -0.55 0.195 -0.0158 -0.74 -0.912 -0.9883 3210124 TimTec1_000296 COc1ccc2c(C)nc(N/C(=N/C(=O)C)/N)nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N11 compound treatment 0.207 -0.00556 -0.14 0.203 -0.00775 -0.37 -0.3585 -0.9135 1294429 TimTec1_000297 CC(=O)Nc1c(oc2ccc(Br)cc12)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N12 compound treatment 0.223 0.0104 0.26 0.223 0.0123 0.58 0.5961 0.9367 3210125 TimTec1_000298 CC1(C)Cc2c(C#N)c(=S)[nH]c(N3CCOCC3)c2CS1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N13 compound treatment 0.206 -0.00656 -0.17 0.208 -0.00275 -0.13 -0.2092 -0.9927 1155921 TimTec1_000299 N#CC(CCN1CCN(CC1)c2ccccc2)(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N14 compound treatment 0.203 -0.00956 -0.24 0.199 -0.0118 -0.56 -0.5637 -0.9306 1441186 TimTec1_000300 C1CCC(CC1)c2nnc(o2)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N15 compound treatment 0.197 -0.0156 -0.39 0.22 0.00925 0.44 0.031 0.0527 3210126 TimTec1_000301 CCC(C)C1=NN(C(=O)c2ccccc2)C(O)(C1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N16 compound treatment 0.225 0.0124 0.31 0.233 0.0222 1.05 0.9661 0.88 3082032 TimTec1_000302 Cc1ccc(cc1)c2ccc(OC(=O)c3ccccc3F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N17 compound treatment 0.241 0.0284 0.72 0.246 0.0352 1.67 1.6867 0.9294 1424431 TimTec1_000303 CC1=CC(C)(C)N(Cc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N18 compound treatment 0.226 0.0134 0.34 0.221 0.0103 0.48 0.5829 0.9849 3081117 TimTec1_000304 Fc1ccc(/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N19 compound treatment 0.213 4.38E-4 0.01 0.241 0.0302 1.43 1.019 0.7126 3210127 TimTec1_000305 CC(C)C(=O)N1c2ccc(C)cc2-c3c(ssc3=S)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N20 compound treatment 0.167 -0.0456 -1.15 0.175 -0.0357 -1.69 -2.0096 -0.9825 3081119 TimTec1_000306 CCOc1cc(/C=C/2\SCOC2=O)ccc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N21 compound treatment 0.196 -0.0166 -0.42 0.206 -0.00475 -0.22 -0.4549 -0.9573 1693566 TimTec1_000307 CCOC(=O)c1c(C)n(C)c2ccc(O)c(c12)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N22 compound treatment 0.229 0.0164 0.42 0.234 0.0233 1.1 1.071 0.9115 1465551 TimTec1_000308 Fc1ccc(CC(=O)NC2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N23 mock treatment 0.201 -0.0116 -0.29 0.198 -0.0127 -0.6 -0.6329 -0.9448 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 N24 mock treatment 0.215 0.00244 0.06 0.214 0.00325 0.15 0.1522 0.9195 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O01 compound treatment 0.257 0.0444 1.12 0.248 0.0372 1.76 2.0396 0.9764 1586093 TimTec1_000309 OC1(N(C(=O)Nc2ccccc21)c3ccccc3)C(=O)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O02 compound treatment 0.219 0.00644 0.16 0.224 0.0133 0.63 0.558 0.8622 1502323 TimTec1_000310 Nc1nc2CCCc2c(c1C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O03 compound treatment 0.252 0.0394 1.0 0.234 0.0233 1.1 1.4822 0.9988 3210128 TimTec1_000311 NC(=N)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O04 compound treatment 0.211 -0.00156 -0.04 0.209 -0.00175 -0.08 -0.0864 -0.9428 1176923 TimTec1_000312 C[N+](C)(CCC#N)Cc1cccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O05 compound treatment 0.221 0.00844 0.21 0.225 0.0143 0.67 0.6272 0.8876 3081123 TimTec1_000313 S=C(SN1CCOCC1)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O06 compound treatment 0.212 -5.62E-4 -0.01 0.219 0.00825 0.39 0.2657 0.6809 1002693 TimTec1_000314 COC1OC2COC(OC2C(O)C1O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O07 compound treatment 0.205 -0.00756 -0.19 0.214 0.00325 0.15 -0.0266 -0.1083 1507393 TimTec1_000315 CCCOC(=S)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O08 compound treatment 0.225 0.0124 0.31 0.208 -0.00275 -0.13 0.1304 0.3833 3081125 TimTec1_000316 C(c1ccccc1)c2ccc[n+](Cc3ccccn3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O09 compound treatment 0.207 -0.00556 -0.14 0.208 -0.00275 -0.13 -0.1914 -0.9992 3210129 TimTec1_000317 Cc1cc(C)n(n1)C(=O)COc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O10 compound treatment 0.225 0.0124 0.31 0.219 0.00825 0.39 0.4981 0.9943 1676440 TimTec1_000318 CC12CCC3C(CC=C4CC(CCC34C)OC5CCCCO5)C2CCC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O11 compound treatment 0.213 4.38E-4 0.01 0.206 -0.00475 -0.22 -0.151 -0.6715 1921096 TimTec1_000319 O=C1NC(=O)C2(COC(OC2)c3ccccc3)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O12 compound treatment 0.242 0.0294 0.74 0.227 0.0163 0.77 1.0695 0.9999 3081128 TimTec1_000320 COc1ccc(/C=C/C(=O)NCc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O13 compound treatment 0.199 -0.0136 -0.34 0.22 0.00925 0.44 0.0667 0.1201 3081129 TimTec1_000321 COc1nonc1NC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O14 compound treatment 0.208 -0.00456 -0.12 0.213 0.00225 0.11 -0.0064 -0.0405 1215803 TimTec1_000322 CN(C)CCSc1nc2ccccc2c(=O)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O15 compound treatment 0.206 -0.00656 -0.17 0.208 -0.00275 -0.13 -0.2092 -0.9927 1134169 TimTec1_000323 COc1ccc(c2nc3nnc(C)n3[nH]2)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O16 compound treatment 0.206 -0.00656 -0.17 0.228 0.0173 0.82 0.4593 0.5519 1165035 TimTec1_000324 CCOC(=O)c1c(CN2CCCCC2)n(c3ccccc3)c4ccc(OC(=O)C)cc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O17 compound treatment 0.216 0.00344 0.09 0.214 0.00325 0.15 0.1701 0.9636 3210130 TimTec1_000325 CC(=O)Nc1ccc(/N=C/c2ccc(cc2)N3CCOCC3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O18 compound treatment 0.214 0.00144 0.04 0.215 0.00425 0.2 0.1678 0.8217 1656585 TimTec1_000326 OC(=O)C(Cc1ccsc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O19 compound treatment 0.199 -0.0136 -0.34 0.205 -0.00575 -0.27 -0.4347 -0.9934 3081133 TimTec1_000327 CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O20 compound treatment 0.199 -0.0136 -0.34 0.215 0.00425 0.2 -0.1004 -0.2526 3210131 TimTec1_000328 CCOC(=O)c1c(CNC(C)C)oc2ccc(OC)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O21 compound treatment 0.191 -0.0216 -0.55 0.189 -0.0217 -1.03 -1.1125 -0.956 3210132 TimTec1_000329 Cc1ccc(C)c(c1)[C@H]2[C@@H](N3C(C=Cc4ccccc34)C2(C#N)C#N)C(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O22 compound treatment 0.217 0.00444 0.11 0.211 2.5E-4 0.01 0.0877 0.7773 1145302 TimTec1_000330 CCOC(=O)c1c(C)n(C2CCCCC2)c3ccc(O)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O23 mock treatment 0.207 -0.00556 -0.14 0.204 -0.00675 -0.32 -0.3251 -0.9322 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 O24 mock treatment 0.233 0.0204 0.52 0.217 0.00625 0.3 0.5743 0.9648 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P01 compound treatment 0.285 0.0724 1.83 0.274 0.0633 2.99 3.4093 0.9723 1004729 TimTec1_000331 COC(=O)c1ccccc1C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P02 compound treatment 0.273 0.0604 1.53 0.275 0.0643 3.04 3.2282 0.9495 3210133 TimTec1_000332 O=C(Oc1cc(OC(=O)c2ccco2)cc(OC(=O)c3ccco3)c1)c4ccco4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P03 compound treatment 0.221 0.00844 0.21 0.244 0.0333 1.57 1.2623 0.7958 3081813 TimTec1_000333 CCOC(=O)Cc1c(SC)c2ccccc2n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P04 compound treatment 0.229 0.0164 0.42 0.232 0.0213 1.0 1.0042 0.9237 3081814 TimTec1_000334 CCN(CC)CCOc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P05 compound treatment 0.216 0.00344 0.09 0.253 0.0423 2.0 1.4738 0.7372 3210134 TimTec1_000335 O=C(Cc1ccccc1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P06 compound treatment 0.231 0.0184 0.47 0.238 0.0273 1.29 1.2405 0.9055 1158366 TimTec1_000336 O=C(Nc1ccccc1)C(=S)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P07 compound treatment 0.219 0.00644 0.16 0.219 0.00825 0.39 0.3909 0.9249 1365315 TimTec1_000337 CCOC(=O)c1c(COC(=O)C)n(C)c2cc(Br)c(OC)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P08 compound treatment 0.227 0.0144 0.37 0.228 0.0173 0.82 0.8347 0.9343 1268733 TimTec1_000338 Nc1c(N2CCN(CC2)c3ccccc3)c4ccccc4oc1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P09 compound treatment 0.236 0.0234 0.59 0.231 0.0203 0.96 1.0959 0.9734 1047274 TimTec1_000339 CC(=O)Nc1ccc(OCc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P10 compound treatment 0.238 0.0254 0.64 0.214 0.00325 0.15 0.5634 0.8521 1459196 TimTec1_000340 CCSc1nnc-2c(OC3(Nc4ccccc42)C(=O)Nc5ccc(Br)cc53)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P11 compound treatment 0.213 4.38E-4 0.01 0.237 0.0262 1.24 0.8853 0.7134 1347458 TimTec1_000341 CCOC(=O)c1oc2ccccc2c1NC(=O)CCN3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P12 compound treatment 0.226 0.0134 0.34 0.236 0.0253 1.19 1.0843 0.8737 1693186 TimTec1_000342 Cc1nn2c(=O)c3CCCc3[nH]c2c1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P13 compound treatment 0.23 0.0174 0.44 0.235 0.0243 1.15 1.1224 0.9138 1228757 TimTec1_000343 CC1(C)CC(=O)c2c(c([nH]c2C1)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P14 compound treatment 0.237 0.0244 0.62 0.236 0.0253 1.19 1.2809 0.953 3081883 TimTec1_000344 NCCCc1nc2cc3sc(CCCN)nc3cc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P15 compound treatment 0.223 0.0104 0.26 0.234 0.0233 1.1 0.9638 0.8526 1650512 TimTec1_000345 CC1=NN(C(=O)Cc2ccccc2)C(O)(C1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P16 compound treatment 0.247 0.0344 0.87 0.269 0.0583 2.75 2.5628 0.8874 3081885 TimTec1_000346 N#Cc1ccc(C#N)c(c1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P17 compound treatment 0.238 0.0254 0.64 0.236 0.0253 1.19 1.2988 0.9579 3081886 TimTec1_000347 Cc1ccc(cc1)C2=C/C(=C/3\OC(=O)c4ccccc34)/C(=O)O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P18 compound treatment 0.219 0.00644 0.16 0.24 0.0293 1.38 1.0928 0.7849 3210253 TimTec1_000348 COC(=O)NC(Nc1ccccc1C(F)(F)F)C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P19 compound treatment 0.21 -0.00256 -0.06 0.212 0.00125 0.06 -0.004 -0.0459 1111738 TimTec1_000349 Cc1nc(NC(=N)N)nc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P20 compound treatment 0.23 0.0174 0.44 0.255 0.0442 2.09 1.7909 0.8377 1449841 TimTec1_000350 OC(=O)CCN1C(=O)C2C(C3c4ccccc4C2c5ccccc35)C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P21 compound treatment 0.223 0.0104 0.26 0.243 0.0323 1.52 1.2646 0.8173 1530469 TimTec1_000351 O=C(CSc1nc2ccccc2s1)NC3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P22 compound treatment 0.217 0.00444 0.11 0.223 0.0123 0.58 0.4888 0.8287 1494539 TimTec1_000352 CCCN(CCC)C(=O)c1cnn(c1NC(=O)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P23 mock treatment 0.22 0.00744 0.19 0.246 0.0352 1.67 1.3113 0.7819 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2063 P24 mock treatment 0.26 0.0474 1.2 0.245 0.0343 1.62 1.993 0.9891 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A01 compound treatment 0.286 0.0739 1.87 0.272 0.0564 2.67 3.2078 0.9848 3081891 TimTec1_000353 CCc1ccc(/C=C/2\C(=NN(C2=O)c3ccccc3)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A02 compound treatment 0.249 0.0369 0.93 0.237 0.0214 1.01 1.3764 0.9991 3210254 TimTec1_000354 O=C/1NC(=S)S\C1=C\c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A03 compound treatment 0.239 0.0269 0.68 0.226 0.0104 0.49 0.8299 0.9876 3081893 TimTec1_000355 CCOC(=O)c1sc2cc(OC)ccc2c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A04 compound treatment 0.271 0.0589 1.49 0.27 0.0544 2.57 2.8728 0.9662 1428363 TimTec1_000356 CCc1c(C)sc(NC(=O)C2CC3CCC2C3)c1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A05 compound treatment 0.213 9.06E-4 0.02 0.217 0.00144 0.07 0.0643 0.896 3081895 TimTec1_000357 Cc1ccc(C)[n+](CNC(=O)c2ccc(Cl)cc2Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A06 compound treatment 0.218 0.00591 0.15 0.22 0.00444 0.21 0.2539 0.9861 1573927 TimTec1_000358 CCOc1ccc(cc1)C(=O)Nc2cc(C)ccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A07 compound treatment 0.221 0.00891 0.23 0.221 0.00544 0.26 0.341 0.9978 1174870 TimTec1_000359 OC(=O)c1ccccc1SC(=O)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A08 compound treatment 0.22 0.00791 0.2 0.221 0.00544 0.26 0.3231 0.9923 3210255 TimTec1_000360 C/C(=N\N)/c1ccc2ccccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A09 compound treatment 0.231 0.0189 0.48 0.248 0.0324 1.53 1.4223 0.8855 3210256 TimTec1_000361 OC(=O)/C=C/c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A10 compound treatment 0.21 -0.00209 -0.05 0.218 0.00244 0.12 0.044 0.3474 1008686 TimTec1_000362 OC(=O)c1cncc(c1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A11 compound treatment 0.2 -0.0121 -0.31 0.208 -0.00756 -0.36 -0.469 -0.997 1637875 TimTec1_000363 Cc1oc2ccccc2c1c3ccc4ccccc4n3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A12 compound treatment 0.209 -0.00309 -0.08 0.206 -0.00956 -0.45 -0.375 -0.8173 1629100 TimTec1_000364 COc1ccc2nc(C)cc(Nc3ccccc3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A13 compound treatment 0.264 0.0519 1.31 0.266 0.0504 2.38 2.6139 0.9604 3081900 TimTec1_000365 O=C(Oc1nc2ccccc2s1)c3ccccc3C(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A14 compound treatment 0.217 0.00491 0.12 0.213 -0.00256 -0.12 0.0021 0.0119 1265013 TimTec1_000366 COc1ccc(OCC(O)CN2CCN(C)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A15 compound treatment 0.221 0.00891 0.23 0.219 0.00344 0.16 0.2741 0.9872 3081958 TimTec1_000367 Cc1nn(C)cc1C(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A16 compound treatment 0.254 0.0419 1.06 0.242 0.0264 1.25 1.6329 0.9966 3210257 TimTec1_000368 O=C(NCCOc1ccccc1Cc2ccccc2)c3ccc4CCc5cccc3c54 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A17 compound treatment 0.234 0.0219 0.55 0.223 0.00744 0.35 0.6402 0.9759 1435378 TimTec1_000369 O=C(NC1CCCCCCC1)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A18 compound treatment 0.249 0.0369 0.93 0.252 0.0364 1.72 1.8778 0.9585 1651254 TimTec1_000370 Clc1ccc(CCNC(=O)C(c2ccccc2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A19 compound treatment 0.242 0.0299 0.76 0.252 0.0364 1.72 1.7527 0.9317 3210258 TimTec1_000371 COC(=O)C1=C(C)NC(=S)NC1c2cn(nc2c3cccs3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A20 compound treatment 0.23 0.0179 0.45 0.243 0.0274 1.3 1.2373 0.9006 1199491 TimTec1_000372 O=C(CNc1ccc(Cc2ccncc2)cc1)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A21 compound treatment 0.211 -0.00109 -0.03 0.213 -0.00256 -0.12 -0.1052 -0.8467 1401884 TimTec1_000373 C(OC1CCCCC1)C2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A22 compound treatment 0.218 0.00591 0.15 0.212 -0.00356 -0.17 -0.0135 -0.06 1357135 TimTec1_000374 Cc1nnc(SCC(=O)N2CCOCC2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A23 mock treatment 0.206 -0.00609 -0.15 0.231 0.0154 0.73 0.4071 0.5458 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 A24 mock treatment 0.229 0.0169 0.43 0.234 0.0184 0.87 0.9186 0.9462 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B01 compound treatment 0.234 0.0219 0.55 0.233 0.0174 0.82 0.9745 0.9813 3210259 TimTec1_000375 CC(NC(=O)CSc1nnc(c2cccc(F)c2)n1c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B02 compound treatment 0.406 0.194 4.9 0.404 0.188 8.91 9.7655 0.9604 1231283 TimTec1_000376 O=C(C1=NN(C2C1C(=O)N(C2=O)c3ccccc3)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B03 compound treatment 0.208 -0.00409 -0.1 0.208 -0.00756 -0.36 -0.326 -0.8759 1268796 TimTec1_000377 Nc1nonc1C(=O)N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B04 compound treatment 0.208 -0.00409 -0.1 0.216 4.38E-4 0.02 -0.0586 -0.5548 1721792 TimTec1_000378 Cc1ccc(cc1)C(=O)N2CCc3ccccc3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B05 compound treatment 0.212 -9.38E-5 0.0 0.21 -0.00556 -0.26 -0.1876 -0.7135 3081967 TimTec1_000379 CCN1C(=O)/C(=c\2/sc3nc4ccccc4n3c2=O)/c5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B06 compound treatment 0.17 -0.0421 -1.06 0.175 -0.0406 -1.92 -2.1084 -0.9614 3210260 TimTec1_000380 CN(C)/C=C/c1cc-2c(cn1)C(=O)c3ccccc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B07 compound treatment 0.217 0.00491 0.12 0.222 0.00644 0.3 0.3029 0.9217 1780211 TimTec1_000381 CCN1CCc2c(C1)sc3[nH]c(=S)[nH]c(=S)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B08 compound treatment 0.213 9.06E-4 0.02 0.208 -0.00756 -0.36 -0.2366 -0.6604 3210261 TimTec1_000382 COC(=O)C1=NNC2(C)C1C(=O)N(C2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B09 compound treatment 0.229 0.0169 0.43 0.231 0.0154 0.73 0.8183 0.9675 3081970 TimTec1_000383 CC1(C)CC(=O)N=C(Nc2ccc(Br)cc2)C(=O)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B10 compound treatment 0.192 -0.0201 -0.51 0.198 -0.0176 -0.83 -0.9463 -0.9722 3210262 TimTec1_000384 CCC1(NN(C(=S)N1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B11 compound treatment 0.185 -0.0271 -0.69 0.196 -0.0196 -0.92 -1.1383 -0.9891 3210263 TimTec1_000385 CN(C)CCSc1nc(cc(c1C#N)c2ccc(Cl)cc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B12 compound treatment 0.251 0.0389 0.98 0.255 0.0394 1.86 2.0138 0.9554 1634534 TimTec1_000386 Cc1cccc(c1)C(=O)N(CCN2C(=O)c3ccccc3C2=O)c4cccc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B13 compound treatment 0.218 0.00591 0.15 0.222 0.00644 0.3 0.3208 0.9463 1575191 TimTec1_000387 CCN(CC)S(=O)(=O)c1cc(ccc1C)c2nnc(o2)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B14 compound treatment 0.215 0.00291 0.07 0.207 -0.00856 -0.4 -0.2343 -0.5694 1606248 TimTec1_000388 CN(c1ccc(cc1)C(=O)N2CCCCC2)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B15 compound treatment 0.219 0.00691 0.17 0.217 0.00144 0.07 0.1715 0.9154 3210264 TimTec1_000389 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B16 compound treatment 0.2 -0.0121 -0.31 0.205 -0.0106 -0.5 -0.5693 -0.9723 1631485 TimTec1_000390 Brc1ccccc1OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B17 compound treatment 0.25 0.0379 0.96 0.256 0.0404 1.91 2.0294 0.949 1246627 TimTec1_000391 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)n3ccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B18 compound treatment 0.205 -0.00709 -0.18 0.202 -0.0136 -0.64 -0.5802 -0.8715 1679013 TimTec1_000392 OC(=O)CCn1c(=O)n(CCC(=O)O)c2c(Cl)cc(Cl)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B19 compound treatment 0.202 -0.0101 -0.26 0.173 -0.0426 -2.01 -1.6032 -0.7905 3082038 TimTec1_000393 Oc1ccccc1/C=N/n2c(nc3ccccc3c2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B20 compound treatment 0.203 -0.00909 -0.23 0.209 -0.00656 -0.31 -0.3819 -0.9891 1477092 TimTec1_000394 CC(=O)Oc1ccc(cc1)C(=O)Nc2ccc(F)cc2F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B21 compound treatment 0.23 0.0179 0.45 0.208 -0.00756 -0.36 0.0673 0.1167 1663115 TimTec1_000395 CCOC(=O)c1c(C)[nH]c(=S)c(C#N)c1c2ccc(OC)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B22 compound treatment 0.201 -0.0111 -0.28 0.197 -0.0186 -0.88 -0.8188 -0.8888 1283576 TimTec1_000396 CC(=O)Oc1ccccc1C(=O)N2CCN(CC2)c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B23 mock treatment 0.21 -0.00209 -0.05 0.21 -0.00556 -0.26 -0.2234 -0.8327 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 B24 mock treatment 0.225 0.0129 0.33 0.224 0.00844 0.4 0.5128 0.995 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C01 compound treatment 0.229 0.0169 0.43 0.228 0.0124 0.59 0.718 0.9877 1380400 TimTec1_000397 O=C(Nc1sc2CCCCCc2c1C(=O)N3CCOCC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C02 compound treatment 0.2 -0.0121 -0.31 0.2 -0.0156 -0.74 -0.7364 -0.9243 1651805 TimTec1_000398 CC(C(Cc1cc(C)cc(C)c1)c2nc3ccccc3[nH]2)c4nc5ccccc5[nH]4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C03 compound treatment 0.21 -0.00209 -0.05 0.217 0.00144 0.07 0.0106 0.1233 1188845 TimTec1_000399 O=C(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C04 compound treatment 0.18 -0.0321 -0.81 0.205 -0.0106 -0.5 -0.9268 -0.9728 1525346 TimTec1_000400 NC(=O)c1c(NC(=O)C2CC2)sc3CCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C05 compound treatment 0.2 -0.0121 -0.31 0.196 -0.0196 -0.92 -0.8701 -0.8933 3210265 TimTec1_000401 CC1=NN(C(=O)C1/C=N/C2CCS(=O)(=O)C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C06 compound treatment 0.214 0.00191 0.05 0.231 0.0154 0.73 0.5501 0.7522 1333714 TimTec1_000402 O=C(NC1CCCC1)C(Sc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C07 compound treatment 0.196 -0.0161 -0.41 0.201 -0.0146 -0.69 -0.7745 -0.9685 1642658 TimTec1_000403 O=C(COCC(=O)c1ccccc1)Sc2nc3ccccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C08 compound treatment 0.205 -0.00709 -0.18 0.198 -0.0176 -0.83 -0.7139 -0.8405 1608693 TimTec1_000404 CCN(CC)C(=O)c1sc(N)c(C#N)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C09 compound treatment 0.196 -0.0161 -0.41 0.201 -0.0146 -0.69 -0.7745 -0.9685 1606859 TimTec1_000405 COc1ccc(cc1)c2nn(C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C10 compound treatment 0.204 -0.00809 -0.2 0.203 -0.0126 -0.59 -0.5646 -0.8989 3082046 TimTec1_000406 COC(=O)c1csc(C(=O)OC)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C11 compound treatment 0.2 -0.0121 -0.31 0.199 -0.0166 -0.78 -0.7698 -0.9159 3210382 TimTec1_000407 CC(=O)Oc1ccccc1OCc2nn(C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C12 compound treatment 0.21 -0.00209 -0.05 0.219 0.00344 0.16 0.0775 0.4533 1715694 TimTec1_000408 CCOc1ccc(Oc2cc(NC(=O)c3ccc(F)cc3)cc(NC(=O)c4ccc(F)cc4)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C13 compound treatment 0.204 -0.00809 -0.2 0.205 -0.0106 -0.5 -0.4978 -0.9224 3082048 TimTec1_000409 O=C(CCN1CCOCC1)N/C=N\c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C14 compound treatment 0.173 -0.0391 -0.99 0.197 -0.0186 -0.88 -1.3194 -0.9982 1388427 TimTec1_000410 COc1ccc(cc1)c2ccc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C15 compound treatment 0.199 -0.0131 -0.33 0.198 -0.0176 -0.83 -0.8212 -0.9187 1724239 TimTec1_000411 O=C(CCc1ccccc1)NCCN2CCN(CC2)C(=O)CCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C16 compound treatment 0.198 -0.0141 -0.36 0.2 -0.0156 -0.74 -0.7722 -0.9446 3082050 TimTec1_000412 COC(=O)NCCOc1ccc(C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C17 compound treatment 0.286 0.0739 1.87 0.268 0.0524 2.48 3.0741 0.9903 1126232 TimTec1_000413 O=C(NCCC(c1ccccc1)c2ccccc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C18 compound treatment 0.223 0.0109 0.28 0.222 0.00644 0.3 0.4102 0.9988 1230497 TimTec1_000414 O=C(NCc1cccc2ccccc12)c3ccc4CCc5cccc3c54 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C19 compound treatment 0.196 -0.0161 -0.41 0.2 -0.0156 -0.74 -0.8079 -0.961 1531449 TimTec1_000415 COc1ccccc1C(=O)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C20 compound treatment 0.229 0.0169 0.43 0.226 0.0104 0.49 0.6511 0.9974 1369763 TimTec1_000416 O=S(=O)(NCc1cccc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C21 compound treatment 0.194 -0.0181 -0.46 0.192 -0.0236 -1.11 -1.1111 -0.9227 1183479 TimTec1_000417 C(Oc1cccc2cccnc12)C3CCCN4CCCCC34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C22 compound treatment 0.213 9.06E-4 0.02 0.199 -0.0166 -0.78 -0.5374 -0.6861 3081139 TimTec1_000418 Cc1nnc(SC(c2ccccc2)c3ccccc3)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C23 mock treatment 0.196 -0.0161 -0.41 0.2 -0.0156 -0.74 -0.8079 -0.961 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 C24 mock treatment 0.217 0.00491 0.12 0.227 0.0114 0.54 0.47 0.8473 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D01 compound treatment 0.229 0.0169 0.43 0.241 0.0254 1.2 1.1526 0.9031 1140783 TimTec1_000419 O=C(CSCC(=O)c1ccc(cc1)c2ccccc2)Nc3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D02 compound treatment 0.21 -0.00209 -0.05 0.208 -0.00756 -0.36 -0.2902 -0.8031 1615836 TimTec1_000420 NS(=O)(=O)c1ccc(CNC(=O)c2ccc(cc2)C(=O)N(C3CCCCC3)C4CCCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D03 compound treatment 0.201 -0.0111 -0.28 0.206 -0.00956 -0.45 -0.518 -0.9737 3081141 TimTec1_000421 Nc1nonc1/C(=N/O)/N2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D04 compound treatment 0.197 -0.0151 -0.38 0.207 -0.00856 -0.4 -0.5561 -0.9996 1613632 TimTec1_000422 COC(=O)C1CCN(CC1)S(=O)(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D05 compound treatment 0.209 -0.00309 -0.08 0.214 -0.00156 -0.07 -0.1075 -0.9996 3081143 TimTec1_000423 COCCN1C(=O)/C(=C/c2sccc2C)/SC1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D06 compound treatment 0.197 -0.0151 -0.38 0.207 -0.00856 -0.4 -0.5561 -0.9996 1480512 TimTec1_000424 CCOC(=O)c1[nH]c(=O)[nH]c1Cn2nc(C)cc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D07 compound treatment 0.227 0.0149 0.38 0.227 0.0114 0.54 0.6488 0.9844 3210383 TimTec1_000425 Cc1ccc(/C=C/C(=O)Nc2sc3CCCCc3c2C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D08 compound treatment 0.2 -0.0121 -0.31 0.206 -0.00956 -0.45 -0.5359 -0.9819 1098479 TimTec1_000426 CCOC(=O)C1=NN(CC1C(=O)OC)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D09 compound treatment 0.208 -0.00409 -0.1 0.199 -0.0166 -0.78 -0.6268 -0.7937 3210384 TimTec1_000427 CC(=O)N/C(=N\C(=O)C)/c1ccc(cc1)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D10 compound treatment 0.205 -0.00709 -0.18 0.206 -0.00956 -0.45 -0.4465 -0.918 1312411 TimTec1_000428 CC1(C)Cc2ccccc2C(=N1)C(Cc3ccccc3)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D11 compound treatment 0.255 0.0429 1.08 0.256 0.0404 1.91 2.1188 0.964 1238734 TimTec1_000429 Cn1c2CCCC(=O)c2c3cc(ccc13)C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D12 compound treatment 0.198 -0.0141 -0.36 0.206 -0.00956 -0.45 -0.5716 -0.9931 1207720 TimTec1_000430 O=C1CCC(=O)N1c2ccccc2c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D13 compound treatment 0.262 0.0499 1.26 0.269 0.0534 2.53 2.6785 0.9486 3210385 TimTec1_000431 COc1ccc(cc1)c2cc(nc(SC/C(=N\C#N)/N)c2C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D14 compound treatment 0.198 -0.0141 -0.36 0.197 -0.0186 -0.88 -0.8725 -0.9212 3081150 TimTec1_000432 O=S(=O)(/N=c\1/cc(ss1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D15 compound treatment 0.205 -0.00709 -0.18 0.207 -0.00856 -0.4 -0.413 -0.9329 3210386 TimTec1_000433 CCN(CC)CCCNc1nc(Cl)nc(Nc2ccc(F)cc2F)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D16 compound treatment 0.211 -0.00109 -0.03 0.208 -0.00756 -0.36 -0.2723 -0.7595 1665252 TimTec1_000434 CCN(CC)C(=O)COCC1CCCN2CCCCC12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D17 compound treatment 0.195 -0.0171 -0.43 0.197 -0.0186 -0.88 -0.9261 -0.9468 3081152 TimTec1_000435 Clc1cc(Cl)cc(NC(=N)N2CCN(Cc3ccccc3)CC2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D18 compound treatment 0.199 -0.0131 -0.33 0.2 -0.0156 -0.74 -0.7543 -0.935 3210387 TimTec1_000436 CCOC(=O)c1c(C)n[nH]c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D19 compound treatment 0.197 -0.0151 -0.38 0.202 -0.0136 -0.64 -0.7232 -0.9693 3081154 TimTec1_000437 O=C(/C=C/c1ccccc1)C2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D20 compound treatment 0.204 -0.00809 -0.2 0.204 -0.0116 -0.55 -0.5312 -0.9101 1277973 TimTec1_000438 CCC(C)NC(=O)c1ccc(OC(=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D21 compound treatment 0.289 0.0769 1.94 0.28 0.0644 3.05 3.5289 0.9765 1511267 TimTec1_000439 COc1ccc(OCc2c(C#N)c3ccccc3n2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D22 compound treatment 0.193 -0.0191 -0.48 0.177 -0.0386 -1.82 -1.6304 -0.8646 1736813 TimTec1_000440 CC(NC(=O)c1ccccc1OC(=O)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D23 mock treatment 0.204 -0.00809 -0.2 0.211 -0.00456 -0.22 -0.2972 -0.9997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 D24 mock treatment 0.208 -0.00409 -0.1 0.211 -0.00456 -0.22 -0.2257 -0.9434 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E01 compound treatment 0.233 0.0209 0.53 0.231 0.0154 0.73 0.8898 0.9875 1576550 TimTec1_000441 Brc1ccc(cc1)S(=O)(=O)N2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E02 compound treatment 0.21 -0.00209 -0.05 0.211 -0.00456 -0.22 -0.1899 -0.8553 1538091 TimTec1_000442 CCOc1ccc(NC(=O)CC(C)Cc2cc(C)cc(C)c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E03 compound treatment 0.206 -0.00609 -0.15 0.219 0.00344 0.16 0.006 0.0266 1380584 TimTec1_000443 Cc1ccc(o1)c2cc(C(=O)O)c3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E04 compound treatment 0.205 -0.00709 -0.18 0.202 -0.0136 -0.64 -0.5802 -0.8715 1384234 TimTec1_000444 Cc1onc(c1C(=O)NCc2ccc(F)cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E05 compound treatment 0.235 0.0229 0.58 0.297 0.0814 3.85 3.1317 0.8044 3210388 TimTec1_000445 Cc1nn(c(O)c1/C=C/2\SC(=S)N(Cc3ccccc3)C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E06 compound treatment 0.206 -0.00609 -0.15 0.207 -0.00856 -0.4 -0.3952 -0.9124 1727240 TimTec1_000446 O=C(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)C3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E07 compound treatment 0.269 0.0569 1.44 0.263 0.0474 2.24 2.6031 0.977 1282347 TimTec1_000447 O=C(COCC(=O)c1ccccc1)Sc2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E08 compound treatment 0.206 -0.00609 -0.15 0.205 -0.0106 -0.5 -0.462 -0.8842 1626029 TimTec1_000448 CC(NC(=O)c1ccccc1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E09 compound treatment 0.212 -9.38E-5 0.0 0.214 -0.00156 -0.07 -0.0539 -0.7294 3081750 TimTec1_000449 Cc1ccc(OCc2nn(C)c3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E10 compound treatment 0.209 -0.00309 -0.08 0.204 -0.0116 -0.55 -0.4418 -0.8001 3081752 TimTec1_000450 Cn1ncc(Br)c1C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E11 compound treatment 0.19 -0.0221 -0.56 0.197 -0.0186 -0.88 -1.0155 -0.9762 1483987 TimTec1_000451 O=C(Cc1nc2ccccc2[nH]1)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E12 compound treatment 0.199 -0.0131 -0.33 0.205 -0.0106 -0.5 -0.5872 -0.9801 1161165 TimTec1_000452 OC(=O)c1cc2cccc(c2cc1O)S(=O)(=O)NCC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E13 compound treatment 0.204 -0.00809 -0.2 0.206 -0.00956 -0.45 -0.4643 -0.9358 3081755 TimTec1_000453 O=C(N/C=N\c1cccnc1)C2COc3ccccc3O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E14 compound treatment 0.203 -0.00909 -0.23 0.204 -0.0116 -0.55 -0.5491 -0.926 1290467 TimTec1_000454 CCCc1nc(c(NC)o1)S(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E15 compound treatment 0.212 -9.38E-5 0.0 0.213 -0.00256 -0.12 -0.0873 -0.7208 1210563 TimTec1_000455 Cc1cc(C)c(c(C)c1)n2cccc2CN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E16 compound treatment 0.208 -0.00409 -0.1 0.21 -0.00556 -0.26 -0.2591 -0.917 1600581 TimTec1_000456 O=C(NCc1ccc2OCOc2c1)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E17 compound treatment 0.226 0.0139 0.35 0.232 0.0164 0.78 0.7981 0.9357 3210389 TimTec1_000457 Clc1ccccc1c2ccc(/C=C/3\SC(=S)N(CC4CCCO4)C3=O)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E18 compound treatment 0.283 0.0709 1.79 0.272 0.0564 2.67 3.1542 0.9813 1166878 TimTec1_000458 O=C(NCc1cccc2ccccc12)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E19 compound treatment 0.202 -0.0101 -0.26 0.201 -0.0146 -0.69 -0.6672 -0.9088 1409245 TimTec1_000459 Clc1ccc(OCC(=O)OCC2CCCN3CCCCC23)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E20 compound treatment 0.219 0.00691 0.17 0.225 0.00944 0.45 0.4389 0.9162 1120094 TimTec1_000460 Cc1ccc(CSc2nnc(N)s2)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E21 compound treatment 0.204 -0.00809 -0.2 0.207 -0.00856 -0.4 -0.4309 -0.9501 1262423 TimTec1_000461 O=C1CCC(=O)N1OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E22 compound treatment 0.234 0.0219 0.55 0.233 0.0174 0.82 0.9745 0.9813 3210390 TimTec1_000462 COc1ccc(cc1)c2nnc(SCC(=O)CSc3nnc([nH]3)c4ccc(OC)cc4)[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E23 mock treatment 0.2 -0.0121 -0.31 0.201 -0.0146 -0.69 -0.703 -0.9333 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 E24 mock treatment 0.213 9.06E-4 0.02 0.213 -0.00256 -0.12 -0.0695 -0.5634 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F01 compound treatment 0.22 0.00791 0.2 0.234 0.0184 0.87 0.7577 0.8473 3081761 TimTec1_000463 C(Sc1nnc(c2ccco2)n1c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F02 compound treatment 0.214 0.00191 0.05 0.212 -0.00356 -0.17 -0.085 -0.4853 1189560 TimTec1_000464 O=C(NCCc1c[nH]c2ccccc12)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F03 compound treatment 0.23 0.0179 0.45 0.233 0.0174 0.82 0.903 0.9602 3210512 TimTec1_000465 COc1ccc(cc1COc2cccc(Cl)c2)C3C4C(NN=C4C)OC(=C3C#N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F04 compound treatment 0.207 -0.00509 -0.13 0.213 -0.00256 -0.12 -0.1767 -0.9995 3081764 TimTec1_000466 O=c1/c(=C/c2ccc(cc2)N3CCOCC3)/sc4nc5ccccc5n14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F05 compound treatment 0.21 -0.00209 -0.05 0.208 -0.00756 -0.36 -0.2902 -0.8031 1511275 TimTec1_000467 CCOC(=O)C1=C(NC(=O)c2cccs2)C(CC=C)C(=S)S1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F06 compound treatment 0.202 -0.0101 -0.26 0.206 -0.00956 -0.45 -0.5001 -0.9634 1440881 TimTec1_000468 O=C(CNS(=O)(=O)c1ccccc1)Oc2ccc3ccc(=O)oc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F07 compound treatment 0.218 0.00591 0.15 0.216 4.38E-4 0.02 0.1202 0.7974 3210513 TimTec1_000469 Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(=O)n(c3ccccc3)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F08 compound treatment 0.208 -0.00409 -0.1 0.211 -0.00456 -0.22 -0.2257 -0.9434 1518488 TimTec1_000470 CCOC(=O)N1CCN(CC1)C(=O)c2ccc3nc(c4ccccc4)c(nc3c2)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F09 compound treatment 0.285 0.0729 1.84 0.282 0.0664 3.14 3.5242 0.9677 1338448 TimTec1_000471 O=C(CCc1ccccc1)Nc2cccc(NC(=O)CCc3ccccc3)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F10 compound treatment 0.21 -0.00209 -0.05 0.221 0.00544 0.26 0.1443 0.5499 1388176 TimTec1_000472 O=C(N1CCCCC1)c2cccc(c2)S(=O)(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F11 compound treatment 0.21 -0.00209 -0.05 0.234 0.0184 0.87 0.5789 0.6629 1550208 TimTec1_000473 Nc1nc(N)c2sc(Nc3ccccc3)c(C#N)c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F12 compound treatment 0.2 -0.0121 -0.31 0.201 -0.0146 -0.69 -0.703 -0.9333 1706746 TimTec1_000474 O=C(NCc1ccco1)c2ccccc2C(=O)c3ncc[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F13 compound treatment 0.219 0.00691 0.17 0.226 0.0104 0.49 0.4724 0.9025 1726053 TimTec1_000475 NC(=O)c1c(SCC#N)nc(cc1c2ccc(F)cc2)C3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F14 compound treatment 0.205 -0.00709 -0.18 0.21 -0.00556 -0.26 -0.3128 -0.9826 3081820 TimTec1_000476 COC1(OC)N=C(N)C2(C#N)C3CCC(C=C3)C12C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F15 compound treatment 0.264 0.0519 1.31 0.26 0.0444 2.1 2.4134 0.9743 1570113 TimTec1_000477 CNC(=S)N(Cc1ccc(OC)cc1OC)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F16 compound treatment 0.212 -9.38E-5 0.0 0.212 -0.00356 -0.17 -0.1208 -0.717 1573637 TimTec1_000478 C[N+]12CCCCC2C(COC(=O)c3ccccn3)CCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F17 compound treatment 0.217 0.00491 0.12 0.22 0.00444 0.21 0.236 0.9686 3210514 TimTec1_000479 Cc1ccc(cc1)C(=O)CC(NCCN2CCOCC2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F18 compound treatment 0.228 0.0159 0.4 0.223 0.00744 0.35 0.533 0.9978 2120076 TimTec1_000480 Cl/C(=N\c1ccccc1)/c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F19 compound treatment 0.22 0.00791 0.2 0.204 -0.0116 -0.55 -0.2452 -0.4212 3081824 TimTec1_000481 CCN(CC)C(=O)c1ccc[n+](CC(=O)N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F20 compound treatment 0.206 -0.00609 -0.15 0.207 -0.00856 -0.4 -0.3952 -0.9124 1381433 TimTec1_000482 CC(=O)Nc1ccc(cc1)C(=O)N(CC#N)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F21 compound treatment 0.208 -0.00409 -0.1 0.208 -0.00756 -0.36 -0.326 -0.8759 1233063 TimTec1_000483 Cc1cc(=O)oc2ccc(OCC(=O)N3CCOCC3)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F22 compound treatment 0.202 -0.0101 -0.26 0.201 -0.0146 -0.69 -0.6672 -0.9088 1243176 TimTec1_000484 CC(=O)Oc1ccccc1C(=O)NC(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F23 mock treatment 0.209 -0.00309 -0.08 0.207 -0.00856 -0.4 -0.3415 -0.8284 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 F24 mock treatment 0.214 0.00191 0.05 0.224 0.00844 0.4 0.3161 0.7868 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G01 compound treatment 0.238 0.0259 0.65 0.227 0.0114 0.54 0.8455 0.9955 1705462 TimTec1_000485 CC(=O)Nc1ccc2NC(C3CC=CC3c2c1)c4cccc(Cl)c4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G02 compound treatment 0.206 -0.00609 -0.15 0.211 -0.00456 -0.22 -0.2615 -0.9864 1202595 TimTec1_000486 Cc1cc(C)cc(CC(CC(=O)O)C(=O)NCc2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G03 compound treatment 0.207 -0.00509 -0.13 0.211 -0.00456 -0.22 -0.2436 -0.9696 1578135 TimTec1_000487 COc1ccc(OC)c(NC(=O)c2cccnc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G04 compound treatment 0.212 -9.38E-5 0.0 0.205 -0.0106 -0.5 -0.3548 -0.7105 3081828 TimTec1_000488 FC(F)(F)c1ccccc1NC(=O)c2cnccn2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G05 compound treatment 0.207 -0.00509 -0.13 0.205 -0.0106 -0.5 -0.4441 -0.8613 3210515 TimTec1_000489 CCOC(=O)C1(NC(=S)N2CCOCC2)Sc3cc(C)ccc3NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G06 compound treatment 0.191 -0.0211 -0.53 0.196 -0.0196 -0.92 -1.031 -0.9658 1293037 TimTec1_000490 COc1ccc(NC(=O)c2cc(nc3ccccc23)c4cccs4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G07 compound treatment 0.203 -0.00909 -0.23 0.207 -0.00856 -0.4 -0.4488 -0.9641 3210516 TimTec1_000491 O=C(Cc1ccccc1)Sc2ncn[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G08 compound treatment 0.207 -0.00509 -0.13 0.208 -0.00756 -0.36 -0.3439 -0.9049 3210517 TimTec1_000492 CCOC(=O)c1cnn2c(cc(nc12)c3ccc(OC)cc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G09 compound treatment 0.161 -0.0511 -1.29 0.166 -0.0496 -2.34 -2.5702 -0.9606 3081831 TimTec1_000493 Oc1ccc(Cn2nc(c3ccc(O)cc3)c4ccccc24)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G10 compound treatment 0.201 -0.0111 -0.28 0.217 0.00144 0.07 -0.1503 -0.5207 1071560 TimTec1_000494 CCOC(=O)c1sc(N)c(C(=O)OCC)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G11 compound treatment 0.2 -0.0121 -0.31 0.202 -0.0136 -0.64 -0.6696 -0.9426 3210518 TimTec1_000495 Cn1nc(c2ccc(Cl)cc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G12 compound treatment 0.209 -0.00309 -0.08 0.205 -0.0106 -0.5 -0.4084 -0.808 1169828 TimTec1_000496 Cn1nc(cc1C(=O)N2CCOCC2)C(=O)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G13 compound treatment 0.192 -0.0201 -0.51 0.198 -0.0176 -0.83 -0.9463 -0.9722 1636675 TimTec1_000497 O=C(Sc1cccc2ncccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G14 compound treatment 0.202 -0.0101 -0.26 0.205 -0.0106 -0.5 -0.5335 -0.9514 1539302 TimTec1_000498 CCCc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G15 compound treatment 0.202 -0.0101 -0.26 0.204 -0.0116 -0.55 -0.567 -0.9399 1391849 TimTec1_000499 Fc1ccccc1C(=O)NC2CCC(CC2)NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G16 compound treatment 0.204 -0.00809 -0.2 0.204 -0.0116 -0.55 -0.5312 -0.9101 3210519 TimTec1_000500 COc1ccccc1OCCNC(=O)c2ccc3CCc4cccc2c43 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G17 compound treatment 0.369 0.157 3.97 0.379 0.163 7.73 8.2684 0.952 3081837 TimTec1_000501 COCCN1C(=O)/C(=C\2/C(=O)N(OC)c3ccccc23)/SC1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G18 compound treatment 0.213 9.06E-4 0.02 0.221 0.00544 0.26 0.198 0.7671 1286375 TimTec1_000502 O=C(NCc1cccc2ccccc12)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G19 compound treatment 0.22 0.00791 0.2 0.199 -0.0166 -0.78 -0.4123 -0.5102 1364575 TimTec1_000503 NCCC(=O)OCC1CCCN2CCCCC12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G20 compound treatment 0.214 0.00191 0.05 0.202 -0.0136 -0.64 -0.4193 -0.6521 3081904 TimTec1_000504 Cc1ccc(CSc2nc3ccccc3s2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G21 compound treatment 0.214 0.00191 0.05 0.212 -0.00356 -0.17 -0.085 -0.4853 1216012 TimTec1_000505 O=C(COCC1CCCN2CCCCC12)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G22 compound treatment 0.22 0.00791 0.2 0.222 0.00644 0.3 0.3565 0.9792 1654975 TimTec1_000506 O=C(CSCC(=O)c1ccc-2c(Cc3ccccc32)c1)Nc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G23 mock treatment 0.204 -0.00809 -0.2 0.205 -0.0106 -0.5 -0.4978 -0.9224 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 G24 mock treatment 0.204 -0.00809 -0.2 0.207 -0.00856 -0.4 -0.4309 -0.9501 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H01 compound treatment 0.359 0.147 3.71 0.316 0.1 4.75 5.9837 0.9926 3081906 TimTec1_000507 C(Sc1nc2ccccc2s1)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H02 compound treatment 0.224 0.0119 0.3 0.223 0.00744 0.35 0.4615 0.997 1631930 TimTec1_000508 COc1ccc(cc1OC)c2nnc(o2)c3ccc(cc3)S(=O)(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H03 compound treatment 0.224 0.0119 0.3 0.219 0.00344 0.16 0.3278 0.9581 1266410 TimTec1_000509 NC1=C(C#N)C(C(=C(N)S1)C#N)c2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H04 compound treatment 0.2 -0.0121 -0.31 0.238 0.0224 1.06 0.5338 0.4836 1442167 TimTec1_000510 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)NCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H05 compound treatment 0.204 -0.00809 -0.2 0.205 -0.0106 -0.5 -0.4978 -0.9224 3210520 TimTec1_000511 Clc1ccc(c2ccc(/C=C(\NC(=O)c3ccccc3)/C(=O)N4CCCC4)o2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H06 compound treatment 0.196 -0.0161 -0.41 0.193 -0.0226 -1.07 -1.0419 -0.9127 1738071 TimTec1_000512 COc1ccccc1N2C(=O)c3ccc(cc3C2=O)c4nc5cc(Cl)ccc5c(=O)o4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H07 compound treatment 0.2 -0.0121 -0.31 0.209 -0.00656 -0.31 -0.4356 -1.0 1329849 TimTec1_000513 O=C(Nc1ccc(Oc2ccccc2)cc1)C3CCCO3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H08 compound treatment 0.201 -0.0111 -0.28 0.202 -0.0136 -0.64 -0.6517 -0.9312 1630279 TimTec1_000514 C(N1CCN(Cc2ccccc2)C1c3ccc4OCOc4c3)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H09 compound treatment 0.199 -0.0131 -0.33 0.211 -0.00456 -0.22 -0.3866 -0.9785 1681726 TimTec1_000515 NC(=O)C1C(C(=C(N)NC1=S)C#N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H10 compound treatment 0.201 -0.0111 -0.28 0.207 -0.00856 -0.4 -0.4846 -0.9839 1578391 TimTec1_000516 CC(=O)OC1(CC(CN(C1)C(C)(C)C)C(C)(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H11 compound treatment 0.23 0.0179 0.45 0.251 0.0354 1.68 1.5047 0.8671 1698115 TimTec1_000517 Brc1ccc(Nc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H12 compound treatment 0.249 0.0369 0.93 0.234 0.0184 0.87 1.2761 0.9994 1204133 TimTec1_000518 O=S(=O)(N1CCN(CC1)C(c2ccccc2)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H13 compound treatment 0.213 9.06E-4 0.02 0.211 -0.00456 -0.22 -0.1363 -0.6285 1427336 TimTec1_000519 CC(C)N1CCC2(CC1)C(=C(N)NC(=C2C#N)S)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H14 compound treatment 0.206 -0.00609 -0.15 0.204 -0.0116 -0.55 -0.4954 -0.8724 1552647 TimTec1_000520 Cn1c(CN2CCCCC2)c(C#N)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H15 compound treatment 0.219 0.00691 0.17 0.228 0.0124 0.59 0.5392 0.8792 1575250 TimTec1_000521 COc1cccc(CN(C(=S)NCc2ccccc2)c3ccc(F)c(Cl)c3)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H16 compound treatment 0.205 -0.00709 -0.18 0.207 -0.00856 -0.4 -0.413 -0.9329 1570436 TimTec1_000522 Oc1ccccc1C(=O)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H17 compound treatment 0.221 0.00891 0.23 0.217 0.00144 0.07 0.2073 0.8812 3210637 TimTec1_000523 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2cc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H18 compound treatment 0.202 -0.0101 -0.26 0.205 -0.0106 -0.5 -0.5335 -0.9514 1321027 TimTec1_000524 CCc1cccc(C)c1NC(=O)c2ccc(OC(=O)C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H19 compound treatment 0.271 0.0589 1.49 0.248 0.0324 1.53 2.1374 0.9999 1312477 TimTec1_000525 CC1=C(C(C(=C(S)N1)C#N)c2ccncc2)C(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H20 compound treatment 0.201 -0.0111 -0.28 0.203 -0.0126 -0.59 -0.6183 -0.9414 1393948 TimTec1_000526 CCCNC(=O)c1ccc(NC(=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H21 compound treatment 0.218 0.00591 0.15 0.221 0.00544 0.26 0.2874 0.9666 1298760 TimTec1_000527 O=C(NCc1ccc2OCOc2c1)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H22 compound treatment 0.199 -0.0131 -0.33 0.206 -0.00956 -0.45 -0.5537 -0.9883 1374460 TimTec1_000528 CC(=O)Oc1ccccc1C(=O)N2CCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H23 mock treatment 0.201 -0.0111 -0.28 0.212 -0.00356 -0.17 -0.3174 -0.9702 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 H24 mock treatment 0.208 -0.00409 -0.1 0.214 -0.00156 -0.07 -0.1254 -0.9863 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I01 compound treatment 0.289 0.0769 1.94 0.287 0.0714 3.38 3.7629 0.9656 1566570 TimTec1_000529 O=C(N1CCc2c([nH]c3ccccc23)C1c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I02 compound treatment 0.214 0.00191 0.05 0.213 -0.00256 -0.12 -0.0516 -0.3956 1193846 TimTec1_000530 OC(=O)CCc1cn(CCC(=O)O)cn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I03 compound treatment 0.241 0.0289 0.73 0.245 0.0294 1.39 1.5008 0.9548 1083948 TimTec1_000531 Clc1ccc(NC(=O)Cc2ccccc2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I04 compound treatment 0.209 -0.00309 -0.08 0.215 -5.62E-4 -0.03 -0.0741 -0.8971 1450798 TimTec1_000532 CCOc1ccccc1C(=O)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I05 compound treatment 0.207 -0.00509 -0.13 0.205 -0.0106 -0.5 -0.4441 -0.8613 3210638 TimTec1_000533 CCOC(=O)c1c(NC(=O)CN2C(=O)S/C(=C/c3ccc(F)cc3)/C2=O)sc4CCCCc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I06 compound treatment 0.216 0.00391 0.1 0.211 -0.00456 -0.22 -0.0827 -0.3485 1441802 TimTec1_000534 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccccc4)C(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I07 compound treatment 0.246 0.0339 0.86 0.245 0.0294 1.39 1.5902 0.9729 3210639 TimTec1_000535 COc1ccc(CC(=O)Sc2nc3ccccc3s2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I08 compound treatment 0.23 0.0179 0.45 0.232 0.0164 0.78 0.8696 0.9669 1043205 TimTec1_000536 COc1ccc2Sc3ccccc3Nc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I09 compound treatment 0.326 0.114 2.88 0.31 0.0944 4.46 5.1932 0.9775 1647938 TimTec1_000537 O=C(c1ccccc1)c2ccccc2OCc3nc4ccccc4s3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I10 compound treatment 0.221 0.00891 0.23 0.226 0.0104 0.49 0.5081 0.9369 1583677 TimTec1_000538 COC(=O)c1c(N)sc2CC(CCc12)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I11 compound treatment 0.202 -0.0101 -0.26 0.206 -0.00956 -0.45 -0.5001 -0.9634 3210640 TimTec1_000539 OC(=O)c1ccccc1OCC(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I12 compound treatment 0.205 -0.00709 -0.18 0.206 -0.00956 -0.45 -0.4465 -0.918 3081983 TimTec1_000540 Fc1ccc(CC(=O)Oc2ccccc2F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I13 compound treatment 0.222 0.00991 0.25 0.238 0.0224 1.06 0.9271 0.8507 1530773 TimTec1_000541 Clc1c(sc2ccccc12)C(=O)NC3CC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I14 compound treatment 0.261 0.0489 1.24 0.259 0.0434 2.05 2.3263 0.9705 1155672 TimTec1_000542 O=C(N(C1CCCC1)C2CCCC2)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I15 compound treatment 0.197 -0.0151 -0.38 0.205 -0.0106 -0.5 -0.6229 -0.9912 1319420 TimTec1_000543 Cc1cc2OCCn2c(=O)c1C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I16 compound treatment 0.204 -0.00809 -0.2 0.205 -0.0106 -0.5 -0.4978 -0.9224 3210641 TimTec1_000544 CC(C)c1ccc(C)cc1OCCNC(=O)Nc2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I17 compound treatment 0.219 0.00691 0.17 0.212 -0.00356 -0.17 0.0044 0.0181 3081987 TimTec1_000545 Cc1cccc(c1)N2CCC(=N2)/N=C/N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I18 compound treatment 0.212 -9.38E-5 0.0 0.222 0.00644 0.3 0.2135 0.7016 1266605 TimTec1_000546 O=C(NCc1ccc2OCOc2c1)C3(CC4CC5CC(C4)C3)C5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I19 compound treatment 0.205 -0.00709 -0.18 0.201 -0.0146 -0.69 -0.6136 -0.8625 1545215 TimTec1_000547 O=C(CCN1C(=O)CCC1=O)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I20 compound treatment 0.203 -0.00909 -0.23 0.202 -0.0136 -0.64 -0.6159 -0.9043 3210642 TimTec1_000548 CC(Sc1nnnn1c2ccccc2)C(=O)Nc3c(C)cc(C)cc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I21 compound treatment 0.205 -0.00709 -0.18 0.198 -0.0176 -0.83 -0.7139 -0.8405 1121440 TimTec1_000549 OCCN1CC2CC(C1)c3cccc(=O)n3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I22 compound treatment 0.348 0.136 3.44 0.321 0.105 4.98 5.9542 0.9835 1565244 TimTec1_000550 O=C(CSC(c1ccccc1)c2ccccc2)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I23 mock treatment 0.203 -0.00909 -0.23 0.211 -0.00456 -0.22 -0.3151 -0.9995 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 I24 mock treatment 0.205 -0.00709 -0.18 0.218 0.00244 0.12 -0.0453 -0.2127 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J01 compound treatment 0.27 0.0579 1.46 0.278 0.0624 2.95 3.1223 0.9477 3081991 TimTec1_000551 C(Sc1nc2ccccc2o1)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J02 compound treatment 0.208 -0.00409 -0.1 0.212 -0.00356 -0.17 -0.1923 -0.9727 1373763 TimTec1_000552 CCOc1cc(ccc1OC)C(=S)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J03 compound treatment 0.211 -0.00109 -0.03 0.22 0.00444 0.21 0.1288 0.6086 1655707 TimTec1_000553 CCOC(=O)c1cccc(c1)c2ccc(o2)C3C4C(OC(=C3C#N)N)c5ccccc5OC4=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J04 compound treatment 0.205 -0.00709 -0.18 0.2 -0.0156 -0.74 -0.647 -0.8545 3210643 TimTec1_000554 Cc1nc2ccccc2c(=O)n1/N=C/c3ccsc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J05 compound treatment 0.203 -0.00909 -0.23 0.204 -0.0116 -0.55 -0.5491 -0.926 1122674 TimTec1_000555 CCOC(=O)C1=C(NC(=S)NC1C)C2CCC=CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J06 compound treatment 0.202 -0.0101 -0.26 0.206 -0.00956 -0.45 -0.5001 -0.9634 1230190 TimTec1_000556 CC(=O)Oc1ccc2nc(CN3C(=O)c4ccccc4C3=O)oc(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J07 compound treatment 0.232 0.0199 0.5 0.234 0.0184 0.87 0.9722 0.9659 1236736 TimTec1_000557 O=C(Oc1ccccc1)[C@@H]2[C@@H](c3ccoc3)C(C#N)(C#N)[C@H]4C=Cc5ccccc5N24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J08 compound treatment 0.203 -0.00909 -0.23 0.201 -0.0146 -0.69 -0.6494 -0.8947 1297872 TimTec1_000558 CC(C)OC(=O)Oc1ccc2oc(=O)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J09 compound treatment 0.251 0.0389 0.98 0.253 0.0374 1.77 1.947 0.9616 1481447 TimTec1_000559 CC(O)(C#Cc1ccccc1)c2ccc(N3CCCCC3)c(F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J10 compound treatment 0.202 -0.0101 -0.26 0.2 -0.0156 -0.74 -0.7007 -0.8998 1391128 TimTec1_000560 CC1(C)CC(=O)c2cc(c3ccccc3)n(c2C1)c4ccc(cc4)S(=O)(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J11 compound treatment 0.202 -0.0101 -0.26 0.206 -0.00956 -0.45 -0.5001 -0.9634 3210645 TimTec1_000561 FC(F)(F)c1cccc(NCn2nc(oc2=S)c3ccccc3)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J12 compound treatment 0.203 -0.00909 -0.23 0.204 -0.0116 -0.55 -0.5491 -0.926 1726909 TimTec1_000562 Clc1ccc(cc1)C(=O)NCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J13 compound treatment 0.201 -0.0111 -0.28 0.211 -0.00456 -0.22 -0.3508 -0.9916 1416599 TimTec1_000563 NC1=C(C#N)C2=CCNCC2C(c3ccccc3)C1(C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J14 compound treatment 0.182 -0.0301 -0.76 0.182 -0.0336 -1.59 -1.6599 -0.9433 3210646 TimTec1_000564 CCCc1cc2c(=O)c(c3ccc4OCCOc4c3)c(oc2c(C=N(C)C)c1O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J15 compound treatment 0.233 0.0209 0.53 0.22 0.00444 0.21 0.5221 0.9181 1693767 TimTec1_000565 CNC(=S)N(Cc1ccc(OC)cc1OC)c2ccc(I)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J16 compound treatment 0.2 -0.0121 -0.31 0.198 -0.0176 -0.83 -0.8033 -0.9079 1775537 TimTec1_000566 Cc1ccccc1C(=O)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J17 compound treatment 0.213 9.06E-4 0.02 0.218 0.00244 0.12 0.0977 0.8314 3082061 TimTec1_000567 Cc1ccc(cc1)C(=O)CC(NCCc2c[nH]c3ccccc23)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J18 compound treatment 0.205 -0.00709 -0.18 0.2 -0.0156 -0.74 -0.647 -0.8545 1438042 TimTec1_000568 CCN(C(=O)c1ccc(OC(=O)C)cc1)c2ccccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J19 compound treatment 0.206 -0.00609 -0.15 0.203 -0.0126 -0.59 -0.5289 -0.862 1030998 TimTec1_000569 CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J20 compound treatment 0.199 -0.0131 -0.33 0.201 -0.0146 -0.69 -0.7209 -0.9437 2085724 TimTec1_000570 CCc1cccc(C)c1NC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J21 compound treatment 0.198 -0.0141 -0.36 0.195 -0.0206 -0.97 -0.9393 -0.9073 1132592 TimTec1_000571 Clc1ccc(Cl)c(c1)S(=O)(=O)n2ccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J22 compound treatment 0.169 -0.0431 -1.09 0.171 -0.0446 -2.11 -2.26 -0.9529 1473958 TimTec1_000572 CC(=O)Oc1ccccc1C(=O)NCc2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J23 mock treatment 0.197 -0.0151 -0.38 0.204 -0.0116 -0.55 -0.6563 -0.9846 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 J24 mock treatment 0.213 9.06E-4 0.02 0.211 -0.00456 -0.22 -0.1363 -0.6285 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K01 compound treatment 0.219 0.00691 0.17 0.236 0.0204 0.97 0.8066 0.8216 1711757 TimTec1_000573 Clc1c(sc2ccccc12)C(=O)N3CCc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K02 compound treatment 0.21 -0.00209 -0.05 0.214 -0.00156 -0.07 -0.0897 -0.9867 3082065 TimTec1_000574 C(=N/c1nc2ccccc2[nH]1)\N(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K03 compound treatment 0.202 -0.0101 -0.26 0.204 -0.0116 -0.55 -0.567 -0.9399 1572077 TimTec1_000575 O=C(NCCN1CCOCC1)c2ccc(cc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K04 compound treatment 0.213 9.06E-4 0.02 0.217 0.00144 0.07 0.0643 0.896 1453184 TimTec1_000576 CCC(C(=O)Nc1c(C)n(C)n(c2ccccc2)c1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K05 compound treatment 0.206 -0.00609 -0.15 0.21 -0.00556 -0.26 -0.2949 -0.9676 1610602 TimTec1_000577 Cc1cccc2nc(Cn3ccccc3=O)cn12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K06 compound treatment 0.211 -0.00109 -0.03 0.208 -0.00756 -0.36 -0.2723 -0.7595 3082068 TimTec1_000578 Clc1ccc(cc1Cl)C(=O)N2CCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K07 compound treatment 0.255 0.0429 1.08 0.276 0.0604 2.86 2.7873 0.9121 1335233 TimTec1_000579 COc1ccc(CC(=O)Sc2nc3ccccc3o2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K08 compound treatment 0.207 -0.00509 -0.13 0.212 -0.00356 -0.17 -0.2101 -0.9912 1575168 TimTec1_000580 COC(=O)c1ccc(CSc2nc3ccccc3s2)o1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K09 compound treatment 0.222 0.00991 0.25 0.245 0.0294 1.39 1.1611 0.8212 1544044 TimTec1_000581 Cc1c([nH]c2ccccc12)c3ccccc3OC(=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K10 compound treatment 0.191 -0.0211 -0.53 0.201 -0.0146 -0.69 -0.8639 -0.992 1742152 TimTec1_000582 CC(C)(C)C1CCc2c(C#N)c(N)sc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K11 compound treatment 0.23 0.0179 0.45 0.228 0.0124 0.59 0.7359 0.9917 1582197 TimTec1_000583 CC(C)COc1ccc(OCC(C)C)c(N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K12 compound treatment 0.197 -0.0151 -0.38 0.198 -0.0176 -0.83 -0.8569 -0.9378 3210777 TimTec1_000584 Cc1cccc(OC(=O)Cc2ccc(F)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K13 compound treatment 0.237 0.0249 0.63 0.252 0.0364 1.72 1.6633 0.9069 1222918 TimTec1_000585 O=C(NC1CCC(CC2CCC(CC2)NC(=O)c3cccnc3)CC1)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K14 compound treatment 0.21 -0.00209 -0.05 0.218 0.00244 0.12 0.044 0.3474 1594065 TimTec1_000586 O=C(NCc1ccco1)C(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K15 compound treatment 0.237 0.0249 0.63 0.255 0.0394 1.86 1.7636 0.8962 1561515 TimTec1_000587 CCOC(=O)c1cnc(nc1NCc2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K16 compound treatment 0.208 -0.00409 -0.1 0.21 -0.00556 -0.26 -0.2591 -0.917 1376512 TimTec1_000588 O=C(CSCc1ccccc1)NCc2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K17 compound treatment 0.202 -0.0101 -0.26 0.202 -0.0136 -0.64 -0.6338 -0.9185 3081162 TimTec1_000589 OCCN(CCO)/C=N/C1=NN(CC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K18 compound treatment 0.205 -0.00709 -0.18 0.205 -0.0106 -0.5 -0.4799 -0.9045 1454649 TimTec1_000590 Clc1ccc(CCNC(=O)C2(CC3CC4CC(C3)C2)C4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K19 compound treatment 0.221 0.00891 0.23 0.203 -0.0126 -0.59 -0.2607 -0.4105 1521681 TimTec1_000591 O=C(CNC(=O)c1ccccc1)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K20 compound treatment 0.23 0.0179 0.45 0.227 0.0114 0.54 0.7024 0.9961 1335587 TimTec1_000592 O=C(CSc1cccc2cccnc12)NCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K21 compound treatment 0.206 -0.00609 -0.15 0.198 -0.0176 -0.83 -0.696 -0.8243 1610318 TimTec1_000593 CC(O)CN1CCCCC1c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K22 compound treatment 0.267 0.0549 1.39 0.263 0.0474 2.24 2.5673 0.9734 1566510 TimTec1_000594 O=C(CSCC(=O)Nc1ccccc1Oc2ccccc2)Nc3ccc4ccccc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K23 mock treatment 0.206 -0.00609 -0.15 0.2 -0.0156 -0.74 -0.6292 -0.837 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 K24 mock treatment 0.228 0.0159 0.4 0.22 0.00444 0.21 0.4327 0.954 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L01 compound treatment 0.24 0.0279 0.71 0.263 0.0474 2.24 2.0846 0.8867 1594804 TimTec1_000595 O=C(CSc1nc(c[nH]1)c2ccccc2)c3ccc(cc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L02 compound treatment 0.214 0.00191 0.05 0.219 0.00344 0.16 0.149 0.879 1439459 TimTec1_000596 CC(=C1C2C=CC1C3C2C(=O)N(Cc4cccnc4)C3=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L03 compound treatment 0.212 -9.38E-5 0.0 0.219 0.00344 0.16 0.1132 0.6967 3081167 TimTec1_000597 Cc1[nH]nc(O)c1C(C(C#N)C#N)c2ccncc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L04 compound treatment 0.212 -9.38E-5 0.0 0.222 0.00644 0.3 0.2135 0.7016 1273129 TimTec1_000598 CCc1[nH]c(=S)c(C#N)c(c2ccccc2)c1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L05 compound treatment 0.214 0.00191 0.05 0.214 -0.00156 -0.07 -0.0182 -0.2058 3081169 TimTec1_000599 CN1C(=O)/C(=C/2\SC(=S)N(CC3CCCO3)C2=O)/c4ccccc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L06 compound treatment 0.206 -0.00609 -0.15 0.198 -0.0176 -0.83 -0.696 -0.8243 1050772 TimTec1_000600 COc1cccc(c1)c2nnc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L07 compound treatment 0.266 0.0539 1.36 0.253 0.0374 1.77 2.2152 0.9917 3081170 TimTec1_000601 CN(C)c1ccc(cc1)c2oncc2C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L08 compound treatment 0.208 -0.00409 -0.1 0.206 -0.00956 -0.45 -0.3928 -0.8471 1311113 TimTec1_000602 O=C(N1CCCCC1)c2cccc(c2)N3C(=O)c4ccccc4C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L09 compound treatment 0.23 0.0179 0.45 0.232 0.0164 0.78 0.8696 0.9669 1490753 TimTec1_000603 CC(O)(C#CC1(CC2CC3CC(C2)C1)C3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L10 compound treatment 0.207 -0.00509 -0.13 0.207 -0.00856 -0.4 -0.3773 -0.8882 1577974 TimTec1_000604 O=C(NC1CCCCC1)C2CCCN2C(=O)Oc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L11 compound treatment 0.219 0.00691 0.17 0.221 0.00544 0.26 0.3052 0.9822 1352134 TimTec1_000605 Cc1ccc(Nc2nc(cs2)c3ccc(cc3)S(=O)(=O)N4CCCC4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L12 compound treatment 0.211 -0.00109 -0.03 0.214 -0.00156 -0.07 -0.0718 -0.9101 1230716 TimTec1_000606 Fc1ccc(cc1F)C(=O)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L13 compound treatment 0.207 -0.00509 -0.13 0.213 -0.00256 -0.12 -0.1767 -0.9995 1741888 TimTec1_000607 Cn1c2OC(=C(C#N)C(c3ccccc3)c2c(=O)n(C)c1=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L14 compound treatment 0.203 -0.00909 -0.23 0.208 -0.00756 -0.36 -0.4154 -0.9772 1654001 TimTec1_000608 O=c1oc2ccccc2cc1c3ccc4OCOc4c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L15 compound treatment 0.223 0.0109 0.28 0.22 0.00444 0.21 0.3433 0.9909 3210778 TimTec1_000609 CC(C)(C)c1ccc(cc1)C(=O)CC(NCc2ccccc2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L16 compound treatment 0.207 -0.00509 -0.13 0.207 -0.00856 -0.4 -0.3773 -0.8882 1345015 TimTec1_000610 CC(O)CN1CC2CC(C1)c3cccc(=O)n3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L17 compound treatment 0.218 0.00591 0.15 0.229 0.0134 0.64 0.5548 0.8502 3210779 TimTec1_000611 CS/C(=N\C#N)/Nc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L18 compound treatment 0.21 -0.00209 -0.05 0.201 -0.0146 -0.69 -0.5242 -0.7592 1173928 TimTec1_000612 CC(=O)Oc1ccc(cc1)C(=O)N2CCc3ccccc3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L19 compound treatment 0.202 -0.0101 -0.26 0.211 -0.00456 -0.22 -0.333 -0.9965 3382 TimTec1_000613 Cc1c(CCO)sc[n+]1Cc2cnc(C)nc2N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L20 compound treatment 0.198 -0.0141 -0.36 0.201 -0.0146 -0.69 -0.7387 -0.953 3210780 TimTec1_000614 COc1ccc(CNC(=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L21 compound treatment 0.216 0.00391 0.1 0.229 0.0134 0.64 0.519 0.8073 1705753 TimTec1_000615 CC1(OCCO1)c2ccc3noc(c4ccccc4)c3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L22 compound treatment 0.209 -0.00309 -0.08 0.21 -0.00556 -0.26 -0.2412 -0.8794 1592926 TimTec1_000616 CC(C)(C)c1ccc(cc1)C(=O)N(CC#N)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L23 mock treatment 0.211 -0.00109 -0.03 0.217 0.00144 0.07 0.0285 0.3884 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 L24 mock treatment 0.214 0.00191 0.05 0.217 0.00144 0.07 0.0821 0.9858 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M01 compound treatment 0.232 0.0199 0.5 0.226 0.0104 0.49 0.7048 1.0 1026530 TimTec1_000617 Cc1cccc(c1)C(=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M02 compound treatment 0.212 -9.38E-5 0.0 0.211 -0.00456 -0.22 -0.1542 -0.7148 3081201 TimTec1_000618 COCn1nc(oc1=S)c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M03 compound treatment 0.233 0.0209 0.53 0.23 0.0144 0.68 0.8564 0.992 1048496 TimTec1_000619 Cc1ccccc1NC(=O)Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M04 compound treatment 0.213 9.06E-4 0.02 0.221 0.00544 0.26 0.198 0.7671 1139431 TimTec1_000620 CCC(Oc1ccccc1)C(=O)Nc2sc3CCCCc3c2C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M05 compound treatment 0.214 0.00191 0.05 0.207 -0.00856 -0.4 -0.2521 -0.6185 3081204 TimTec1_000621 O=C(NCSc1nc2ccccc2s1)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M06 compound treatment 0.208 -0.00409 -0.1 0.21 -0.00556 -0.26 -0.2591 -0.917 3081205 TimTec1_000622 COC(=O)c1c(I)cnn1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M07 compound treatment 0.21 -0.00209 -0.05 0.209 -0.00656 -0.31 -0.2568 -0.816 3210781 TimTec1_000623 C(/N=C/c1cccnc1)c2ccc3OCOc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M08 compound treatment 0.206 -0.00609 -0.15 0.21 -0.00556 -0.26 -0.2949 -0.9676 1442529 TimTec1_000624 Cc1c(cccc1C(=O)c2ccccc2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M09 compound treatment 0.201 -0.0111 -0.28 0.203 -0.0126 -0.59 -0.6183 -0.9414 1549357 TimTec1_000625 COc1c(O)cc2CCCC(=O)Cc2c1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M10 compound treatment 0.211 -0.00109 -0.03 0.213 -0.00256 -0.12 -0.1052 -0.8467 1364990 TimTec1_000626 CC(C)OC(=O)c1c(N)sc2CC(C)CCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M11 compound treatment 0.191 -0.0211 -0.53 0.192 -0.0236 -1.11 -1.1647 -0.9431 1248596 TimTec1_000627 O=C(Cc1ccccc1)Sc2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M12 compound treatment 0.207 -0.00509 -0.13 0.207 -0.00856 -0.4 -0.3773 -0.8882 3210782 TimTec1_000628 NNC(=O)CCCNc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M13 compound treatment 0.223 0.0109 0.28 0.222 0.00644 0.3 0.4102 0.9988 1664419 TimTec1_000629 O=C(Nc1ccc(Cc2ccc(NC(=O)C3CC3)cc2)cc1)C4CC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M14 compound treatment 0.206 -0.00609 -0.15 0.212 -0.00356 -0.17 -0.228 -0.999 3081210 TimTec1_000630 COc1cccc(OCCNC(=O)c2cccc3ccccc23)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M15 compound treatment 0.206 -0.00609 -0.15 0.211 -0.00456 -0.22 -0.2615 -0.9864 1630369 TimTec1_000631 C(Cc1ccco1)C2=NCCn3cccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M16 compound treatment 0.21 -0.00209 -0.05 0.202 -0.0136 -0.64 -0.4908 -0.7629 3210783 TimTec1_000632 CC1CC(CC(C)(C)C1)NC(=O)c2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M17 compound treatment 0.19 -0.0221 -0.56 0.219 0.00344 0.16 -0.2801 -0.4814 2106961 TimTec1_000633 O=S(=O)(Nc1nc2ccccc2nc1[n+]3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M18 compound treatment 0.204 -0.00809 -0.2 0.207 -0.00856 -0.4 -0.4309 -0.9501 1408031 TimTec1_000634 O=C(NCc1ccc2OCOc2c1)c3cc4ccccc4o3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M19 compound treatment 0.213 9.06E-4 0.02 0.204 -0.0116 -0.55 -0.3703 -0.6769 1186272 TimTec1_000635 O=C(OCC1CCCN2CCCCC12)C3CCNCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M20 compound treatment 0.206 -0.00609 -0.15 0.233 0.0174 0.82 0.4739 0.5652 3210784 TimTec1_000636 S(C(c1ccccc1)c2ccccc2)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M21 compound treatment 0.205 -0.00709 -0.18 0.201 -0.0146 -0.69 -0.6136 -0.8625 1230906 TimTec1_000637 Brc1cccc(c1)C(=O)NCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M22 compound treatment 0.223 0.0109 0.28 0.22 0.00444 0.21 0.3433 0.9909 3081216 TimTec1_000638 COc1ccc(cc1)c2nnc(SCc3ccc(F)cc3)n2c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M23 mock treatment 0.206 -0.00609 -0.15 0.198 -0.0176 -0.83 -0.696 -0.8243 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 M24 mock treatment 0.245 0.0329 0.83 0.222 0.00644 0.3 0.8035 0.907 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N01 compound treatment 0.223 0.0109 0.28 0.242 0.0264 1.25 1.0787 0.8428 3210785 TimTec1_000639 O=C(CSc1ccccn1)NCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N02 compound treatment 0.21 -0.00209 -0.05 0.211 -0.00456 -0.22 -0.1899 -0.8553 3081217 TimTec1_000640 CC1CC(C)CN(C1)S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N03 compound treatment 0.206 -0.00609 -0.15 0.204 -0.0116 -0.55 -0.4954 -0.8724 3210786 TimTec1_000641 Cc1ccc2nc(oc2c1)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N04 compound treatment 0.209 -0.00309 -0.08 0.207 -0.00856 -0.4 -0.3415 -0.8284 1304545 TimTec1_000642 CC1(O)N(CCc2ccccc2)C(=O)OC31CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N05 compound treatment 0.206 -0.00609 -0.15 0.21 -0.00556 -0.26 -0.2949 -0.9676 3081220 TimTec1_000643 CN1C(=O)/C(=c/2\sc3nc(nn3c2=O)c4ccccc4)/c5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N06 compound treatment 0.2 -0.0121 -0.31 0.209 -0.00656 -0.31 -0.4356 -1.0 1284486 TimTec1_000644 CC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N07 compound treatment 0.204 -0.00809 -0.2 0.214 -0.00156 -0.07 -0.1969 -0.9052 1505391 TimTec1_000645 CC(Oc1ccccc1OC(=O)C)c2nn(C(=O)C)c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N08 compound treatment 0.204 -0.00809 -0.2 0.218 0.00244 0.12 -0.0632 -0.2692 3210905 TimTec1_000646 OCCCn/1c(cs\c1=N/c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N09 compound treatment 0.194 -0.0181 -0.46 0.197 -0.0186 -0.88 -0.944 -0.9539 3210906 TimTec1_000647 CSc1nc(N)nc(SCC(=O)Nc2ccccc2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N10 compound treatment 0.216 0.00391 0.1 0.221 0.00544 0.26 0.2516 0.9137 1155124 TimTec1_000648 CC(C)CC(C(=O)N)C1=NC(C)(C)Cc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N11 compound treatment 0.206 -0.00609 -0.15 0.211 -0.00456 -0.22 -0.2615 -0.9864 1713559 TimTec1_000649 CSc1nc2ccc(NC(=O)CCc3ccccc3)cc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N12 compound treatment 0.213 9.06E-4 0.02 0.219 0.00344 0.16 0.1311 0.7989 3081224 TimTec1_000650 CC(=C)C1CCC2(C)OC(=O)N(Cc3ccccc3)C12C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N13 compound treatment 0.184 -0.0281 -0.71 0.192 -0.0236 -1.11 -1.2899 -0.9764 1489806 TimTec1_000651 Clc1ccc(cc1)C2=CC(c3ccccc3)n4ncnc4N2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N14 compound treatment 0.213 9.06E-4 0.02 0.214 -0.00156 -0.07 -0.036 -0.4659 1607919 TimTec1_000652 CC(C)C(=O)OCC1CCCN2CCCCC12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N15 compound treatment 0.206 -0.00609 -0.15 0.208 -0.00756 -0.36 -0.3617 -0.9292 3081227 TimTec1_000653 Oc1ccccc1/C=N/c2ncc(cc2Cl)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N16 compound treatment 0.209 -0.00309 -0.08 0.205 -0.0106 -0.5 -0.4084 -0.808 1250530 TimTec1_000654 Cc1ccc(C)c(NC(=O)CC(Cc2ccccc2)C(=O)O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N17 compound treatment 0.208 -0.00409 -0.1 0.209 -0.00656 -0.31 -0.2926 -0.8945 3081228 TimTec1_000655 CS/C(=N\C#N)/Nc1ccc(C)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N18 compound treatment 0.209 -0.00309 -0.08 0.21 -0.00556 -0.26 -0.2412 -0.8794 3210907 TimTec1_000656 CCN(CC)C(=O)c1ccc(OC(=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N19 compound treatment 0.193 -0.0191 -0.48 0.198 -0.0176 -0.83 -0.9284 -0.9667 2709 TimTec1_000657 Cc1ncc(CO)c(CO)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N20 compound treatment 0.21 -0.00209 -0.05 0.204 -0.0116 -0.55 -0.4239 -0.772 3081230 TimTec1_000658 CCN(Cc1ccccc1)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N21 compound treatment 0.209 -0.00309 -0.08 0.207 -0.00856 -0.4 -0.3415 -0.8284 3210908 TimTec1_000659 FC(F)(F)c1nc2ccccc2nc1c3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N22 compound treatment 0.207 -0.00509 -0.13 0.21 -0.00556 -0.26 -0.277 -0.946 1661635 TimTec1_000660 CC(C)(C)c1ccc(cc1)C(=O)NCCN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N23 mock treatment 0.207 -0.00509 -0.13 0.209 -0.00656 -0.31 -0.3104 -0.9242 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 N24 mock treatment 0.214 0.00191 0.05 0.229 0.0134 0.64 0.4833 0.7586 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O01 compound treatment 0.268 0.0559 1.41 0.263 0.0474 2.24 2.5852 0.9752 1674716 TimTec1_000661 COc1ccc(CC(=O)N2CCN(CC2)c3ccccc3OC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O02 compound treatment 0.215 0.00291 0.07 0.23 0.0144 0.68 0.5346 0.7787 1336284 TimTec1_000662 COc1c2CC(Oc2nc3ccccc13)C(C)(O)CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O03 compound treatment 0.222 0.00991 0.25 0.219 0.00344 0.16 0.292 0.9781 1432196 TimTec1_000663 O=C(Cc1ccccc1)NCCN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O04 compound treatment 0.219 0.00691 0.17 0.217 0.00144 0.07 0.1715 0.9154 1552779 TimTec1_000664 CCC(C(=O)Nc1cccc(NC(=O)C)c1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O05 compound treatment 0.212 -9.38E-5 0.0 0.209 -0.00656 -0.31 -0.221 -0.7125 3210909 TimTec1_000665 CC(C)(C)/N=C/1\OC(NC(=S)N1c2ccccc2)(c3ccccc3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O06 compound treatment 0.214 0.00191 0.05 0.211 -0.00456 -0.22 -0.1184 -0.5359 3081248 TimTec1_000666 Cn1ncc(Br)c1C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O07 compound treatment 0.229 0.0169 0.43 0.233 0.0174 0.82 0.8851 0.9532 1391171 TimTec1_000667 O=C(Cc1ccccc1)SC2=NCCS2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O08 compound treatment 0.213 9.06E-4 0.02 0.215 -5.62E-4 -0.03 -0.0026 -0.0741 1548144 TimTec1_000668 Nc1ccccc1N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O09 compound treatment 0.179 -0.0331 -0.84 0.188 -0.0276 -1.3 -1.513 -0.9771 1262651 TimTec1_000669 OC(=O)c1ccccc1OCc2ccc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O10 compound treatment 0.167 -0.0451 -1.14 0.161 -0.0546 -2.58 -2.63 -0.9326 1660487 TimTec1_000670 Cc1cc(Nc2ccccc2)nc(Nc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O11 compound treatment 0.209 -0.00309 -0.08 0.211 -0.00456 -0.22 -0.2078 -0.9058 3210910 TimTec1_000671 N#Cc1cnoc1N2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O12 compound treatment 0.213 9.06E-4 0.02 0.223 0.00744 0.35 0.2648 0.7516 1484966 TimTec1_000672 CN1CCN(CC(O)COc2ccc3ccccc3c2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O13 compound treatment 0.23 0.0179 0.45 0.234 0.0184 0.87 0.9364 0.9534 1229967 TimTec1_000673 COc1ccc2nc(C)cc(N3CCOCC3)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O14 compound treatment 0.209 -0.00309 -0.08 0.223 0.00744 0.35 0.1933 0.5367 3210911 TimTec1_000674 Cc1ccc(OCCNC(=O)c2ccc(cc2)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O15 compound treatment 0.223 0.0109 0.28 0.22 0.00444 0.21 0.3433 0.9909 1008172 TimTec1_000675 O=C(N(C1CCCCC1)C2CCCCC2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O16 compound treatment 0.212 -9.38E-5 0.0 0.214 -0.00156 -0.07 -0.0539 -0.7294 1563007 TimTec1_000676 CS(=O)(=O)NCc1cccc2ccccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O17 compound treatment 0.269 0.0569 1.44 0.274 0.0584 2.76 2.9708 0.9538 3210912 TimTec1_000677 CC1=NN(C(=O)C1/C=C/2\SC(=S)N(CC3CCCO3)C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O18 compound treatment 0.212 -9.38E-5 0.0 0.213 -0.00256 -0.12 -0.0873 -0.7208 1336524 TimTec1_000678 O=C(NCc1ccccn1)C(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O19 compound treatment 0.201 -0.0111 -0.28 0.204 -0.0116 -0.55 -0.5848 -0.9519 1536621 TimTec1_000679 CC(=O)NCC1CCCN2CCCCC12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O20 compound treatment 0.203 -0.00909 -0.23 0.204 -0.0116 -0.55 -0.5491 -0.926 1425414 TimTec1_000680 CCOc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O21 compound treatment 0.206 -0.00609 -0.15 0.198 -0.0176 -0.83 -0.696 -0.8243 3210913 TimTec1_000681 C[N+]1(CCOCC2CCC[N+]3(C)CCCCC23)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O22 compound treatment 0.214 0.00191 0.05 0.21 -0.00556 -0.26 -0.1519 -0.568 3081257 TimTec1_000682 Nc1nnc(SCC(=O)c2ccccc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O23 mock treatment 0.206 -0.00609 -0.15 0.207 -0.00856 -0.4 -0.3952 -0.9124 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 O24 mock treatment 0.221 0.00891 0.23 0.222 0.00644 0.3 0.3744 0.989 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P01 compound treatment 0.264 0.0519 1.31 0.263 0.0474 2.24 2.5137 0.9674 3210914 TimTec1_000683 Cn1nnnc1SC(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P02 compound treatment 0.236 0.0239 0.6 0.241 0.0254 1.2 1.2777 0.9493 1610147 TimTec1_000684 O=C(NC(c1ccccc1)c2ccccc2)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P03 compound treatment 0.262 0.0499 1.26 0.252 0.0364 1.72 2.1102 0.9883 3210915 TimTec1_000685 COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P04 compound treatment 0.219 0.00691 0.17 0.221 0.00544 0.26 0.3052 0.9822 3210916 TimTec1_000686 CCCCS(=O)(=O)/C=C/C1C(C2CC1C=C2)S(=O)(=O)CCCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P05 compound treatment 0.224 0.0119 0.3 0.238 0.0224 1.06 0.9629 0.8733 3081261 TimTec1_000687 Cc1c(NC(=O)/C(=C/c2ccccc2)/NC(=O)c3ccc(C)cc3)c(=O)n(c4ccccc4)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P06 compound treatment 0.219 0.00691 0.17 0.222 0.00644 0.3 0.3387 0.9652 3210917 TimTec1_000688 CCOC(=O)CN(C1=NS(=O)(=O)c2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P07 compound treatment 0.237 0.0249 0.63 0.228 0.0124 0.59 0.861 0.9994 1583564 TimTec1_000689 OC(=O)c1ccccc1OCC(=O)NCCN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P08 compound treatment 0.216 0.00391 0.1 0.229 0.0134 0.64 0.519 0.8073 1715711 TimTec1_000690 CC(C)N(C(C)C)C(=O)c1ccc(cc1)c2nnc(o2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P09 compound treatment 0.21 -0.00209 -0.05 0.213 -0.00256 -0.12 -0.1231 -0.9311 1353777 TimTec1_000691 Cc1cc2OC(=C(C#N)C(c3ccc(F)cc3)c2c(=O)o1)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P10 compound treatment 0.251 0.0389 0.98 0.25 0.0344 1.63 1.8467 0.9709 1375739 TimTec1_000692 CN(C)c1ccc(cc1)n2c(=O)c3cc4c(=O)n(c5ccc(cc5)N(C)C)c(=O)c4cc3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P11 compound treatment 0.218 0.00591 0.15 0.233 0.0174 0.82 0.6885 0.8218 1562644 TimTec1_000693 COc1ccc(CNCC2(CCCC2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P12 compound treatment 0.225 0.0129 0.33 0.222 0.00644 0.3 0.4459 0.9994 1540542 TimTec1_000694 Cc1ccc(CCP(=O)(O)CCc2ccc(C)nc2)cn1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P13 compound treatment 0.251 0.0389 0.98 0.239 0.0234 1.11 1.479 0.9982 1525917 TimTec1_000695 OC(=O)C(CC(=O)c1ccc(Br)cc1)SC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P14 compound treatment 0.229 0.0169 0.43 0.228 0.0124 0.59 0.718 0.9877 1646318 TimTec1_000696 O=C(Cc1ccccc1)OCC2CCCN3CCCCC23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P15 compound treatment 0.22 0.00791 0.2 0.254 0.0384 1.82 1.4262 0.7802 3210918 TimTec1_000697 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P16 compound treatment 0.245 0.0329 0.83 0.228 0.0124 0.59 1.004 0.9856 3081269 TimTec1_000698 CCCn1c(=O)n(CCC)c2c(C)cc(C)cc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P17 compound treatment 0.272 0.0599 1.51 0.234 0.0184 0.87 1.6873 0.9656 3210919 TimTec1_000699 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P18 compound treatment 0.221 0.00891 0.23 0.219 0.00344 0.16 0.2741 0.9872 3081271 TimTec1_000700 CNC(=O)c1ccc(OC(=O)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P19 compound treatment 0.239 0.0269 0.68 0.24 0.0244 1.16 1.2979 0.9681 3081273 TimTec1_000701 Cn1cc(I)c(n1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P20 compound treatment 0.21 -0.00209 -0.05 0.224 0.00844 0.4 0.2446 0.6079 3081274 TimTec1_000702 CCN(C(=O)C)c1ccccc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P21 compound treatment 0.236 0.0239 0.6 0.251 0.0354 1.68 1.612 0.9051 1207599 TimTec1_000703 Cc1ccc(cc1C)N2C(=O)c3ccc(cc3C2=O)C(=O)N(CCO)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P22 compound treatment 0.215 0.00291 0.07 0.238 0.0224 1.06 0.802 0.7543 1637859 TimTec1_000704 Clc1ccc(Cl)c(c1)C(=O)N(CC#N)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P23 mock treatment 0.23 0.0179 0.45 0.235 0.0194 0.92 0.9699 0.9468 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2064 P24 mock treatment 0.233 0.0209 0.53 0.247 0.0314 1.49 1.4246 0.9032 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A01 compound treatment 0.274 0.058 1.47 0.293 0.0764 3.61 3.5929 0.9212 3081276 TimTec1_000705 CN(C)C(=O)c1cc(Cl)ccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A02 compound treatment 0.215 -9.69E-4 -0.02 0.239 0.0224 1.06 0.7331 0.6906 1727664 TimTec1_000706 Cc1cccc(NC(=O)c2cnn(c2NC(=O)c3ccco3)c4ccccc4)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A03 compound treatment 0.222 0.00603 0.15 0.233 0.0164 0.78 0.6576 0.83 1225534 TimTec1_000707 O=C(CC(c1ccccc1)c2ccccc2)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A04 compound treatment 0.201 -0.015 -0.38 0.215 -0.00155 -0.07 -0.3195 -0.8287 3211034 TimTec1_000708 COC(=O)CSc1nc(ccc1C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A05 compound treatment 0.221 0.00503 0.13 0.237 0.0204 0.97 0.7735 0.7933 1669652 TimTec1_000709 O=C(CSc1nc2ccccc2o1)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A06 compound treatment 0.217 0.00103 0.03 0.225 0.00845 0.4 0.3008 0.7517 1013954 TimTec1_000710 COC(=O)c1cccc(c1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A07 compound treatment 0.223 0.00703 0.18 0.234 0.0174 0.82 0.709 0.8402 1089954 TimTec1_000711 OC(=O)c1ccc(Oc2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A08 compound treatment 0.214 -0.00197 -0.05 0.221 0.00445 0.21 0.1135 0.5252 1005718 TimTec1_000712 OC(=O)CCC(=O)OCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A09 compound treatment 0.207 -0.00897 -0.23 0.224 0.00745 0.35 0.0886 0.2116 1474924 TimTec1_000713 CN(C)Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A10 compound treatment 0.25 0.034 0.86 0.259 0.0424 2.01 2.0273 0.9285 3211035 TimTec1_000714 Oc1cccc(/N=C/c2cc(Br)ccc2O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A11 compound treatment 0.202 -0.014 -0.35 0.203 -0.0136 -0.64 -0.7027 -0.9606 3081282 TimTec1_000715 Cc1ccc(O)c(c1)C2=Nc3ccccc3N=C(C2)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A12 compound treatment 0.232 0.016 0.41 0.22 0.00345 0.16 0.4019 0.9199 1433969 TimTec1_000716 Cc1cccc(c1)C(=O)NN(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A13 compound treatment 0.229 0.013 0.33 0.228 0.0114 0.54 0.6157 0.9717 1483255 TimTec1_000717 CC(=O)Nc1cccc2ncccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A14 compound treatment 0.229 0.013 0.33 0.23 0.0134 0.64 0.6825 0.9532 1158197 TimTec1_000718 COc1ccc(cc1)C(=O)Nc2ccc(C)c(C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A15 compound treatment 0.201 -0.015 -0.38 0.206 -0.0106 -0.5 -0.6203 -0.9907 3211036 TimTec1_000719 C/C(=N\n1cnnc1)/CC(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A16 compound treatment 0.221 0.00503 0.13 0.227 0.0104 0.49 0.4392 0.8611 1075886 TimTec1_000720 FC(F)(F)c1cccc(NS(=O)(=O)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A17 compound treatment 0.215 -9.69E-4 -0.02 0.221 0.00445 0.21 0.1314 0.6206 1922764 TimTec1_000721 OC(=O)c1cc(/N=C/c2ccccc2O)ccc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A18 compound treatment 0.226 0.01 0.25 0.23 0.0134 0.64 0.6289 0.9188 1340286 TimTec1_000722 COc1ccc(cc1)S(=O)(=O)Nc2cc(C)cc(C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A19 compound treatment 0.234 0.018 0.46 0.211 -0.00555 -0.26 0.1368 0.26 1715796 TimTec1_000723 CCOC(=O)c1c(CSc2nc(C)ccc2C#N)oc3ccc(OC(=O)C)cc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A20 compound treatment 0.237 0.021 0.53 0.25 0.0334 1.58 1.4941 0.8956 3211037 TimTec1_000724 COC(=O)C1=C(N)C(=c2s/c(=C/c3ccccc3)/c(=O)n2C1c4ccccc4)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A21 compound treatment 0.229 0.013 0.33 0.242 0.0254 1.2 1.0836 0.8688 3081301 TimTec1_000725 NC1=C(C#N)[C@@H]([C@H](S1)C(=O)c2ccccc2)c3ccc(Br)c(F)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A22 compound treatment 0.23 0.014 0.35 0.251 0.0344 1.63 1.4024 0.8414 1561863 TimTec1_000726 O=C(Nc1nc(nc2CCCC(=O)c12)c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A23 mock treatment 0.231 0.015 0.38 0.242 0.0254 1.2 1.1194 0.8873 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 A24 mock treatment 0.222 0.00603 0.15 0.241 0.0244 1.16 0.9251 0.7935 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B01 compound treatment 0.2 -0.016 -0.4 0.21 -0.00655 -0.31 -0.5045 -0.9914 3081303 TimTec1_000727 Cc1cccc[n+]1C2[C@H](C(=C(S)N[C@]2(C)O)C#N)c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B02 compound treatment 0.206 -0.00997 -0.25 0.208 -0.00855 -0.4 -0.4641 -0.9741 3211038 TimTec1_000728 CC1C(CC(C(=O)O)C1(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B03 compound treatment 0.302 0.086 2.18 0.284 0.0674 3.19 3.7926 0.9826 3211039 TimTec1_000729 CC1=COC=C(/C=N/Cc2ccccc2)N1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B04 compound treatment 0.22 0.00403 0.1 0.206 -0.0106 -0.5 -0.2806 -0.5512 3081306 TimTec1_000730 O=C(CSC#N)c1cccs1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B05 compound treatment 0.226 0.01 0.25 0.214 -0.00255 -0.12 0.094 0.3348 1225786 TimTec1_000731 COc1cccc2c1N(C3CC(C)CCC3C2(C)C)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B06 compound treatment 0.191 -0.025 -0.63 0.188 -0.0286 -1.35 -1.4008 -0.9401 1605606 TimTec1_000732 c1ccc(nc1)c2ccc3ccccc3n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B07 compound treatment 0.213 -0.00297 -0.08 0.202 -0.0146 -0.69 -0.5395 -0.7796 1478193 TimTec1_000733 CCC(=O)Nc1ncc2C(=O)CC(C)(C)Cc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B08 compound treatment 0.219 0.00303 0.08 0.213 -0.00355 -0.17 -0.0645 -0.3496 3081309 TimTec1_000734 COc1ccc(cc1)/C(=N/O)/C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B09 compound treatment 0.213 -0.00297 -0.08 0.206 -0.0106 -0.5 -0.4058 -0.8045 3211040 TimTec1_000735 CCOC(=O)Cc1n[nH]c(CC(=O)OCC)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B10 compound treatment 0.22 0.00403 0.1 0.233 0.0164 0.78 0.6219 0.793 3081311 TimTec1_000736 Nc1ccc2nn(nc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B11 compound treatment 0.205 -0.011 -0.28 0.212 -0.00455 -0.22 -0.3482 -0.9921 1090166 TimTec1_000737 CN(C)c1c(C)n(C)n(c2ccccc2)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B12 compound treatment 0.203 -0.013 -0.33 0.242 0.0254 1.2 0.6188 0.4963 3081313 TimTec1_000738 CCOc1ccc(cc1)C(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B13 compound treatment 0.208 -0.00797 -0.2 0.198 -0.0186 -0.88 -0.7626 -0.8475 3211041 TimTec1_000739 COc1cccc(/C=N/n2cnnc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B14 compound treatment 0.214 -0.00197 -0.05 0.206 -0.0106 -0.5 -0.3879 -0.7738 3211042 TimTec1_000740 C[N+]1(C/C=C\2/COCO2)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B15 compound treatment 0.209 -0.00697 -0.18 0.212 -0.00455 -0.22 -0.2767 -0.9951 1498488 TimTec1_000741 COc1ccc(CC(=O)NC2CCCCC2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B16 compound treatment 0.208 -0.00797 -0.2 0.217 4.48E-4 0.02 -0.1275 -0.6293 3211043 TimTec1_000742 OC(=O)c1cc(/C=N/n2cnnc2)c3OCOCc3c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B17 compound treatment 0.204 -0.012 -0.3 0.201 -0.0156 -0.74 -0.7338 -0.923 3211044 TimTec1_000743 Cc1nc(cs1)C2C(Oc3c(O)c(O)ccc3C2=O)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B18 compound treatment 0.296 0.08 2.02 0.261 0.0444 2.1 2.9166 0.9998 3081317 TimTec1_000744 OC(CN1CC2CC(C1)c3cccc(=O)n3C2)/C=N/n4cnnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B19 compound treatment 0.216 3.13E-5 0.0 0.266 0.0494 2.34 1.6535 0.7073 3081354 TimTec1_000745 C(/C=C\c1ccccc1)N2CCN(Cn3nnc4ccccc34)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B20 compound treatment 0.211 -0.00497 -0.13 0.214 -0.00255 -0.12 -0.1741 -0.9998 3081321 TimTec1_000746 CC(CN1CC2CC(C1)c3cccc(=O)n3C2)SC(=N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B21 compound treatment 0.207 -0.00897 -0.23 0.213 -0.00355 -0.17 -0.2791 -0.9891 1281576 TimTec1_000747 CN(C1CCCCC1)S(=O)(=O)c2ccc(NC(=O)C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B22 compound treatment 0.181 -0.035 -0.88 0.148 -0.0686 -3.24 -2.9167 -0.8683 1293326 TimTec1_000748 CC1(C)CC(=O)C2=C(C1)Nc3ccc4ccccc4c3C2c5cccnc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B23 mock treatment 0.212 -0.00397 -0.1 0.233 0.0164 0.78 0.4789 0.6108 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 B24 mock treatment 0.22 0.00403 0.1 0.276 0.0594 2.81 2.0593 0.7323 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C01 compound treatment 0.226 0.01 0.25 0.219 0.00245 0.12 0.2612 0.9369 3081323 TimTec1_000749 CC1CCN(CC1)C(=O)c2cc(Cl)ccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C02 compound treatment 0.201 -0.015 -0.38 0.191 -0.0256 -1.21 -1.1217 -0.8862 1165155 TimTec1_000750 CCN(CC)C(=O)c1cnn(c1NC(=O)c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C03 compound treatment 0.192 -0.024 -0.61 0.187 -0.0296 -1.4 -1.4163 -0.9301 3081325 TimTec1_000751 CCN(CC)c1ccc(/C=N/O)c(O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C04 compound treatment 0.205 -0.011 -0.28 0.189 -0.0276 -1.3 -1.1171 -0.8389 1058529 TimTec1_000752 OC(=O)c1ccccc1N2C(=O)c3ccccc3C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C05 compound treatment 0.207 -0.00897 -0.23 0.195 -0.0216 -1.02 -0.8808 -0.8438 1643767 TimTec1_000753 CSc1nc2ccccc2n1CC(=O)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C06 compound treatment 0.197 -0.019 -0.48 0.199 -0.0176 -0.83 -0.9258 -0.9661 1016928 TimTec1_000754 CC(C)CNC(=O)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C07 compound treatment 0.222 0.00603 0.15 0.22 0.00345 0.16 0.2231 0.9994 3211045 TimTec1_000755 Cc1ccc(C)n1c2ccc(cc2)C(=O)OCC(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C08 compound treatment 0.202 -0.014 -0.35 0.194 -0.0226 -1.07 -1.0036 -0.8936 1586419 TimTec1_000756 CC1CC2OC(C)(C)OC2C(OC(=O)c3ccccc3)O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C09 compound treatment 0.201 -0.015 -0.38 0.2 -0.0166 -0.78 -0.8209 -0.9444 1233022 TimTec1_000757 CC(C)CCOc1ccccc1C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C10 compound treatment 0.193 -0.023 -0.58 0.195 -0.0216 -1.02 -1.131 -0.9645 3081330 TimTec1_000758 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C11 compound treatment 0.181 -0.035 -0.88 0.184 -0.0326 -1.54 -1.7133 -0.9654 3211046 TimTec1_000759 FC(F)(F)c1cc(no1)c2ccc3ccccc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C12 compound treatment 0.196 -0.02 -0.5 0.201 -0.0156 -0.74 -0.8768 -0.9832 3081332 TimTec1_000760 Cc1cccc(c1)C(=O)N(CC#N)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C13 compound treatment 0.201 -0.015 -0.38 0.198 -0.0186 -0.88 -0.8877 -0.9294 3211047 TimTec1_000761 O=C(NN1C(=O)c2ccccc2C1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C14 compound treatment 0.196 -0.02 -0.5 0.209 -0.00755 -0.36 -0.6094 -0.9856 1022870 TimTec1_000762 O=C(NCc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C15 compound treatment 0.192 -0.024 -0.61 0.206 -0.0106 -0.5 -0.7812 -0.9953 3211048 TimTec1_000763 C(=N/c1cccnc1)\c2c[nH]c3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C16 compound treatment 0.199 -0.017 -0.43 0.207 -0.00955 -0.45 -0.6226 -0.9997 1045873 TimTec1_000764 O=S(=O)(NCCc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C17 compound treatment 0.194 -0.022 -0.56 0.2 -0.0166 -0.78 -0.946 -0.9859 3211049 TimTec1_000765 Cc1c(/N=C/c2cccc(C)c2)c(=O)n(c3ccccc3)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C18 compound treatment 0.284 0.068 1.72 0.259 0.0424 2.01 2.6352 0.9971 1634239 TimTec1_000766 O=C(CCCC(=O)Nc1cccc2ccccc12)Nc3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C19 compound treatment 0.299 0.083 2.1 0.314 0.0974 4.61 4.7418 0.9367 3081336 TimTec1_000767 O=C(CSc1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C20 compound treatment 0.201 -0.015 -0.38 0.201 -0.0156 -0.74 -0.7875 -0.9523 1173423 TimTec1_000768 CCOC(=O)C1=C(C(=O)c2ccccc2)C3(C(=O)Nc4ccccc43)C(=C(N)O1)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C21 compound treatment 0.201 -0.015 -0.38 0.201 -0.0156 -0.74 -0.7875 -0.9523 1130405 TimTec1_000769 CC1(C)CC(=O)C2=C(C1)OC(=C(C#N)C32CCN(Cc4ccccc4)CC3)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C22 compound treatment 0.21 -0.00597 -0.15 0.211 -0.00555 -0.26 -0.2923 -0.9655 3211050 TimTec1_000770 Cc1cc(c2c(n1)sc3c(=O)[nH]c(C)nc32)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C23 mock treatment 0.197 -0.019 -0.48 0.203 -0.0136 -0.64 -0.7921 -0.9898 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 C24 mock treatment 0.208 -0.00797 -0.2 0.211 -0.00555 -0.26 -0.328 -0.9915 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D01 compound treatment 0.227 0.011 0.28 0.235 0.0184 0.87 0.8139 0.8889 1332544 TimTec1_000771 CCCN1CCC2(CC1)C(C#N)C(=O)NC(=C2C#N)S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D02 compound treatment 0.201 -0.015 -0.38 0.206 -0.0106 -0.5 -0.6203 -0.9907 1267101 TimTec1_000772 CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCN4CCOCC4)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D03 compound treatment 0.297 0.081 2.05 0.351 0.134 6.36 5.9429 0.8899 3211051 TimTec1_000773 C(/N=C/C1=CSC=CN1c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D04 compound treatment 0.205 -0.011 -0.28 0.215 -0.00155 -0.07 -0.248 -0.8644 1527522 TimTec1_000774 S=c1n(CN2CCCCC2)nc(c3ccccc3)n1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D05 compound treatment 0.236 0.02 0.51 0.237 0.0204 0.97 1.0416 0.9545 1323715 TimTec1_000775 CC1C=C(C)C2C(C)C1COC2c3ccc(OC(=O)NC4CCCCC4)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D06 compound treatment 0.184 -0.032 -0.81 0.186 -0.0306 -1.44 -1.5928 -0.9624 1445377 TimTec1_000776 CC12CCC(C(=O)CO)C2(C)CCC3(C)C4(C)CCC(=O)C=C4CCC13C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D07 compound treatment 0.223 0.00703 0.18 0.207 -0.00955 -0.45 -0.1936 -0.3989 3209076 TimTec1_000777 FC(F)(F)c1cc(nc2cc(nn12)C(=O)N(Cc3ccccc3)Cc4ccccc4)c5ccco5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D08 compound treatment 0.22 0.00403 0.1 0.233 0.0164 0.78 0.6219 0.793 1519326 TimTec1_000778 CCOC(=O)C1=C(CC2=C1CCCC2)NC(=S)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D09 compound treatment 0.204 -0.012 -0.3 0.198 -0.0186 -0.88 -0.8341 -0.8991 1679838 TimTec1_000779 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D10 compound treatment 0.202 -0.014 -0.35 0.204 -0.0126 -0.59 -0.6693 -0.9693 1574797 TimTec1_000780 CCCC(=O)Nc1ccc(N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D11 compound treatment 0.217 0.00103 0.03 0.212 -0.00455 -0.22 -0.1337 -0.6169 3209077 TimTec1_000781 CCOC(=O)c1c(NC(=O)OC)sc2CCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D12 compound treatment 0.224 0.00803 0.2 0.228 0.0114 0.54 0.5263 0.9104 1560316 TimTec1_000782 CCOC(=O)c1ccc(NC(=O)c2ccc(cc2)C(C)(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D13 compound treatment 0.257 0.041 1.04 0.233 0.0164 0.78 1.2834 0.9899 3081341 TimTec1_000783 Nc1nc(nc(n1)C(F)(F)F)N(Cc2ccccc2)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D14 compound treatment 0.198 -0.018 -0.45 0.212 -0.00455 -0.22 -0.4734 -0.9417 3209078 TimTec1_000784 Cc1ccoc1CC[N+](C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D15 compound treatment 0.207 -0.00897 -0.23 0.213 -0.00355 -0.17 -0.2791 -0.9891 1672714 TimTec1_000785 COc1ccccc1CC(=O)N(CC=C)CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D16 compound treatment 0.195 -0.021 -0.53 0.205 -0.0116 -0.55 -0.761 -0.9999 3209079 TimTec1_000786 C1COc2cccc(/C=N\n3cnnc3)c2OC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D17 compound treatment 0.21 -0.00597 -0.15 0.265 0.0484 2.29 1.5128 0.6591 3209080 TimTec1_000787 CCC(O)c1ccc2c(=O)c(coc2c1)c3ccccc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D18 compound treatment 0.291 0.075 1.9 0.254 0.0374 1.77 2.5932 0.9994 3209081 TimTec1_000788 Cc1c(/N=C/C(O)CN2CC3CC(C2)c4cccc(=O)n4C3)c(=O)n(c5ccccc5)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D19 compound treatment 0.219 0.00303 0.08 0.222 0.00545 0.26 0.2363 0.8794 3081342 TimTec1_000789 CC(C)Cc1ccc(/C=C/C(=O)N2CCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D20 compound treatment 0.21 -0.00597 -0.15 0.204 -0.0126 -0.59 -0.5263 -0.8596 3081343 TimTec1_000790 CC(=O)N1CCCCC1c2cccnc2.[O-][N+](=O)O[Ag] 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D21 compound treatment 0.201 -0.015 -0.38 0.219 0.00245 0.12 -0.1858 -0.4694 1588159 TimTec1_000791 CS(=O)(=O)Nc1ccc2CCc3cccc1c32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D22 compound treatment 0.212 -0.00397 -0.1 0.211 -0.00555 -0.26 -0.2565 -0.913 1287290 TimTec1_000792 COC(=O)c1c(C)nc(C)c2c(=O)oc3ccccc3c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D23 mock treatment 0.206 -0.00997 -0.25 0.307 0.0904 4.28 2.8452 0.6643 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 D24 mock treatment 0.215 -9.69E-4 -0.02 0.219 0.00245 0.12 0.0645 0.5454 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E01 compound treatment 0.246 0.03 0.76 0.254 0.0374 1.77 1.7887 0.9286 1535367 TimTec1_000793 CCC(C)c1ccc(NC(=O)c2ccc(cc2)N(CC)CC)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E02 compound treatment 0.221 0.00503 0.13 0.217 4.48E-4 0.02 0.1049 0.8137 1215550 TimTec1_000794 CC(C)(C)C(=O)Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E03 compound treatment 0.236 0.02 0.51 0.241 0.0244 1.16 1.1754 0.9315 1689344 TimTec1_000795 Clc1ccc(cc1)C(=O)COC(=O)c2cccc(NC(=O)Cc3ccccc3)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E04 compound treatment 0.26 0.044 1.11 0.254 0.0374 1.77 2.039 0.975 3209082 TimTec1_000796 O(c1ccccc1)c2ccc(/C=N/c3ccccc3)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E05 compound treatment 0.226 0.01 0.25 0.231 0.0144 0.68 0.6623 0.909 3081345 TimTec1_000797 NC(CSCc1oc(cc1C(=O)O)c2ccccc2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E06 compound treatment 0.228 0.012 0.3 0.22 0.00345 0.16 0.3304 0.9573 1921518 TimTec1_000798 COc1ccc(NC(=O)/C=C/c2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E07 compound treatment 0.21 -0.00597 -0.15 0.2 -0.0166 -0.78 -0.66 -0.8282 1601233 TimTec1_000799 OC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E08 compound treatment 0.217 0.00103 0.03 0.204 -0.0126 -0.59 -0.4011 -0.6754 3081347 TimTec1_000800 CCOC1(C)OC2CCC(CC)OC2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E09 compound treatment 0.229 0.013 0.33 0.218 0.00145 0.07 0.2814 0.8362 3082473 TimTec1_000801 CCc1ccc(cc1)C(=O)CSc2nnc(c3cccc(OC)c3)n2CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E10 compound treatment 0.202 -0.014 -0.35 0.203 -0.0136 -0.64 -0.7027 -0.9606 3082474 TimTec1_000802 COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E11 compound treatment 0.195 -0.021 -0.53 0.244 0.0274 1.3 0.5426 0.3871 3209083 TimTec1_000803 CCCC[n+]1cc(nc(n1)N2CCCCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E12 compound treatment 0.216 3.13E-5 0.0 0.286 0.0694 3.28 2.322 0.7073 3209084 TimTec1_000804 O=C(Cc1ccccc1)NC2CCCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E13 compound treatment 0.202 -0.014 -0.35 0.195 -0.0216 -1.02 -0.9701 -0.8997 1914322 TimTec1_000805 Clc1ccc(/N=C/c2c[nH]c3ccccc23)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E14 compound treatment 0.199 -0.017 -0.43 0.206 -0.0106 -0.5 -0.6561 -0.9972 1916639 TimTec1_000806 O=C(c1ccccc1)n2cnc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E15 compound treatment 0.217 0.00103 0.03 0.188 -0.0286 -1.35 -0.936 -0.6933 1607222 TimTec1_000807 COc1ccc(cc1)C2(Cc3nc4ccccc4[nH]3)C(=O)c5ccccc5C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E16 compound treatment 0.243 0.027 0.68 0.225 0.00845 0.4 0.7657 0.9673 1418431 TimTec1_000808 O=S(=O)(NC(c1ccccc1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E17 compound treatment 0.204 -0.012 -0.3 0.219 0.00245 0.12 -0.1321 -0.4078 3082475 TimTec1_000809 Fc1ccc(/C=N/c2ccc(I)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E18 compound treatment 0.229 0.013 0.33 0.229 0.0124 0.59 0.6491 0.9624 1450437 TimTec1_000810 COC(=O)c1cc(NS(=O)(=O)c2ccccc2)cc(c1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E19 compound treatment 0.283 0.067 1.69 0.239 0.0224 1.06 1.9487 0.9746 1573675 TimTec1_000811 O=C(C1c2ccccc2Oc3ccccc13)N4CCCc5ccccc45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E20 compound treatment 0.202 -0.014 -0.35 0.204 -0.0126 -0.59 -0.6693 -0.9693 1156098 TimTec1_000812 NC1=C(C(=O)OCc2ccccc2)C3(C(=O)Nc4ccc(Br)cc43)C5=C(O1)C(=O)CCC5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E21 compound treatment 0.19 -0.026 -0.66 0.177 -0.0396 -1.87 -1.7864 -0.9014 1774639 TimTec1_000813 [O-][n+]1onc2c3cc([nH]c3ccc12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E22 compound treatment 0.345 0.129 3.26 0.299 0.0824 3.9 5.0628 0.9961 1601319 TimTec1_000814 CCOc1ccc(cc1)C2(C)CC(C)(C)Nc3ccccc32 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E23 mock treatment 0.201 -0.015 -0.38 0.214 -0.00255 -0.12 -0.3529 -0.8885 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 E24 mock treatment 0.212 -0.00397 -0.1 0.213 -0.00355 -0.17 -0.1897 -0.9697 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F01 compound treatment 0.222 0.00603 0.15 0.224 0.00745 0.35 0.3568 0.9299 3209085 TimTec1_000815 Oc1n[nH]c(c1C(C(C#N)C#N)c2ccsc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F02 compound treatment 0.214 -0.00197 -0.05 0.211 -0.00555 -0.26 -0.2208 -0.8265 1492048 TimTec1_000816 C(C1NCC=N1)c2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F03 compound treatment 0.286 0.07 1.77 0.302 0.0854 4.04 4.1083 0.9315 3209086 TimTec1_000817 O=c/1[nH]c2ccccc2[nH]\c1=N/C(=S)Nc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F04 compound treatment 0.205 -0.011 -0.28 0.208 -0.00855 -0.4 -0.482 -0.9831 1173360 TimTec1_000818 COc1ccc(cc1OC)C(=O)NC(CO)(CO)CO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F05 compound treatment 0.243 0.027 0.68 0.236 0.0194 0.92 1.1334 0.9893 1399424 TimTec1_000819 C1C2C(Oc3ccccc3C2Oc4ccccc14)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F06 compound treatment 0.217 0.00103 0.03 0.216 -5.52E-4 -0.03 0.0 -2.0E-4 1110045 TimTec1_000820 CN(C1CCCCC1)S(=O)(=O)c2ccc(N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F07 compound treatment 0.211 -0.00497 -0.13 0.205 -0.0116 -0.55 -0.475 -0.8476 3209087 TimTec1_000821 CC(C)C1=C2CCCCC2NC(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F08 compound treatment 0.217 0.00103 0.03 0.197 -0.0196 -0.92 -0.6351 -0.6869 1005088 TimTec1_000822 COC(=O)c1cc(C(=O)OC)c(cc1C(=O)OC)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F09 compound treatment 0.204 -0.012 -0.3 0.239 0.0224 1.06 0.5364 0.4861 1428753 TimTec1_000823 CC(=O)Nc1ccc(cc1)S(=O)(=O)n2cnc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F10 compound treatment 0.214 -0.00197 -0.05 0.207 -0.00955 -0.45 -0.3545 -0.7803 1121309 TimTec1_000824 CCCC(=O)Nc1cccc(N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F11 compound treatment 0.268 0.052 1.32 0.267 0.0504 2.38 2.6165 0.9607 1703558 TimTec1_000825 NC1=C(C#N)C2=CCCCC2C3(C(=O)N(Cc4ccccc4)c5ccccc53)C1(C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F12 compound treatment 0.211 -0.00497 -0.13 0.207 -0.00955 -0.45 -0.4081 -0.8708 1304433 TimTec1_000826 CN(C)CC#CC1(O)CCCCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F13 compound treatment 0.277 0.061 1.54 0.332 0.115 5.46 4.9502 0.8728 3209088 TimTec1_000827 CN(C)c1ccc(/C=C/2\CSC(=S)NC2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F14 compound treatment 0.206 -0.00997 -0.25 0.23 0.0134 0.64 0.2713 0.3967 3082476 TimTec1_000828 CC/1(OCO\C1=C/C[N+](C)(C)C)C=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F15 compound treatment 0.213 -0.00297 -0.08 0.217 4.48E-4 0.02 -0.0381 -0.4884 3209089 TimTec1_000829 COc1ccccc1CC(=O)N2CCCC(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F16 compound treatment 0.198 -0.018 -0.45 0.214 -0.00255 -0.12 -0.4065 -0.8649 3082477 TimTec1_000830 C(=N/n1cnnc1)\c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F17 compound treatment 0.199 -0.017 -0.43 0.201 -0.0156 -0.74 -0.8232 -0.9671 1177709 TimTec1_000831 CCc1cc(c2n[nH]cc2c3nc(C)cs3)c(O)cc1OC(C)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F18 compound treatment 0.281 0.065 1.64 0.295 0.0784 3.71 3.7849 0.933 3082478 TimTec1_000832 Cc1c(/N=C\C2CCCN3CCCCC23)c(=O)n(c4ccccc4)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F19 compound treatment 0.192 -0.024 -0.61 0.192 -0.0246 -1.16 -1.2492 -0.9541 3209090 TimTec1_000833 COc1cc(Br)cc(CNc2cc(C)on2)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F20 compound treatment 0.286 0.07 1.77 0.282 0.0654 3.09 3.4398 0.9649 3209091 TimTec1_000834 O=C(/C=C/c1ccccc1)N2CCCCC2c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F21 compound treatment 0.207 -0.00897 -0.23 0.214 -0.00255 -0.12 -0.2456 -0.9564 3082479 TimTec1_000835 COc1ccc(NC(=S)SC)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F22 compound treatment 0.2 -0.016 -0.4 0.207 -0.00955 -0.45 -0.6048 -0.9984 1375719 TimTec1_000836 CCCC1=C(C(NC(=O)N1)c2cc(Br)c(O)c(OC)c2)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F23 mock treatment 0.214 -0.00197 -0.05 0.203 -0.0136 -0.64 -0.4882 -0.7598 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 F24 mock treatment 0.214 -0.00197 -0.05 0.236 0.0194 0.92 0.6149 0.6678 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G01 compound treatment 0.23 0.014 0.35 0.221 0.00445 0.21 0.3995 0.9688 1641121 TimTec1_000837 CCC(C)NC(=O)c1ccc(cc1)N(CC)CC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G02 compound treatment 0.209 -0.00697 -0.18 0.229 0.0124 0.59 0.2915 0.4746 1504788 TimTec1_000838 Clc1cccc(c1)c2nc3n(ncc3c(=O)o2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G03 compound treatment 0.197 -0.019 -0.48 0.21 -0.00655 -0.31 -0.5581 -0.9776 1392995 TimTec1_000839 CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)NN 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G04 compound treatment 0.202 -0.014 -0.35 0.203 -0.0136 -0.64 -0.7027 -0.9606 1261047 TimTec1_000840 O=C1NC(C(N1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G05 compound treatment 0.219 0.00303 0.08 0.227 0.0104 0.49 0.4034 0.8072 3082481 TimTec1_000841 Sc1nccn1CCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G06 compound treatment 0.212 -0.00397 -0.1 0.226 0.00945 0.45 0.2449 0.5349 1044409 TimTec1_000842 O=C(Nc1ccccc1)C(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G07 compound treatment 0.212 -0.00397 -0.1 0.214 -0.00255 -0.12 -0.1562 -0.9958 1679314 TimTec1_000843 NC(=O)C1C(C2CCC1C2)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G08 compound treatment 0.207 -0.00897 -0.23 0.202 -0.0146 -0.69 -0.6468 -0.8929 3082485 TimTec1_000844 Clc1ccc(/N=C/c2ccc(Br)o2)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G09 compound treatment 0.202 -0.014 -0.35 0.216 -5.52E-4 -0.03 -0.2682 -0.7573 1181154 TimTec1_000845 O=c1n(c(SCc2ccc3OCOc3c2)nc4ccccc14)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G10 compound treatment 0.231 0.015 0.38 0.214 -0.00255 -0.12 0.1834 0.46 3082487 TimTec1_000846 Cc1ccc(/N=C/c2cc3ccccc3nc2Cl)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G11 compound treatment 0.279 0.063 1.59 0.289 0.0724 3.42 3.5486 0.9394 1384410 TimTec1_000847 CCCc1c(C(=O)OCC)c(C(=O)OCC)c2c(nc(nn12)N3CCOCC3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G12 compound treatment 0.206 -0.00997 -0.25 0.223 0.00645 0.3 0.0373 0.0944 1271027 TimTec1_000848 COc1ccc(CC(=O)NCC(C)C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G13 compound treatment 0.197 -0.019 -0.48 0.191 -0.0256 -1.21 -1.1932 -0.9181 3209212 TimTec1_000849 Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G14 compound treatment 0.21 -0.00597 -0.15 0.232 0.0154 0.73 0.4097 0.5494 1290233 TimTec1_000850 Brc1ccc(cc1)S(=O)(=O)N2CCCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G15 compound treatment 0.21 -0.00597 -0.15 0.217 4.48E-4 0.02 -0.0917 -0.6019 3209213 TimTec1_000851 CCCNc1nc(Cl)nc(NCCC)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G16 compound treatment 0.203 -0.013 -0.33 0.213 -0.00355 -0.17 -0.3506 -0.9517 1275135 TimTec1_000852 O=S(=O)(N(c1ccccc1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G17 compound treatment 0.233 0.017 0.43 0.218 0.00145 0.07 0.3529 0.8094 3209214 TimTec1_000853 NS(=O)(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G18 compound treatment 0.232 0.016 0.41 0.24 0.0234 1.11 1.0704 0.9069 3082492 TimTec1_000854 COc1ccc(OC)c(NS(=O)(=O)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G19 compound treatment 0.22 0.00403 0.1 0.193 -0.0236 -1.11 -0.7152 -0.6397 3209215 TimTec1_000855 Cc1cc(nn1CC(=O)Nc2sc(C)c(C)c2C(=O)N)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G20 compound treatment 0.209 -0.00697 -0.18 0.233 0.0164 0.78 0.4252 0.5334 1545537 TimTec1_000856 Cc1cc(C)c2oc(nc2c1)c3ccc(NC(=O)COc4ccc(Br)cc4)cc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G21 compound treatment 0.232 0.016 0.41 0.181 -0.0356 -1.68 -0.9018 -0.5216 1150900 TimTec1_000857 On1c(nc-2c1CCc3nonc32)c4ccccc4Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G22 compound treatment 0.194 -0.022 -0.56 0.197 -0.0196 -0.92 -1.0463 -0.9703 3082530 TimTec1_000858 Cc1cc(C)c(C#N)c(SCc2cc(O)[nH]n2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G23 mock treatment 0.202 -0.014 -0.35 0.201 -0.0156 -0.74 -0.7696 -0.9436 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 G24 mock treatment 0.208 -0.00797 -0.2 0.209 -0.00755 -0.36 -0.3949 -0.9633 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H01 compound treatment 0.218 0.00203 0.05 0.221 0.00445 0.21 0.185 0.8547 1198410 TimTec1_000859 Cc1[nH]nc(O)c1C2(C(C#N)C#N)C3CC4CC(C3)CC2C4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H02 compound treatment 0.209 -0.00697 -0.18 0.219 0.00245 0.12 -0.0427 -0.2028 3209216 TimTec1_000860 Cc1ccc(OCc2nnc(S)n2c3ccccc3)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H03 compound treatment 0.2 -0.016 -0.4 0.21 -0.00655 -0.31 -0.5045 -0.9914 1739416 TimTec1_000861 CCN(CC)c1[nH]nnc1c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H04 compound treatment 0.207 -0.00897 -0.23 0.209 -0.00755 -0.36 -0.4128 -0.976 3082533 TimTec1_000862 CCOC(=O)c1ccc(SC)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H05 compound treatment 0.21 -0.00597 -0.15 0.218 0.00145 0.07 -0.0583 -0.3518 1302286 TimTec1_000863 O=C(C1CC2CCC1C2)N3CCN(CC3)c4ccc5OCOc5c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H06 compound treatment 0.203 -0.013 -0.33 0.211 -0.00555 -0.26 -0.4174 -0.9939 1696584 TimTec1_000864 COc1ccc(cc1)C2OC(=O)c3ccccc3S2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H07 compound treatment 0.207 -0.00897 -0.23 0.217 4.48E-4 0.02 -0.1454 -0.6382 1246999 TimTec1_000865 CC1C=C(C)C2C(C)C1(COC(=O)NC3CCCCC3)COC42CCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H08 compound treatment 0.209 -0.00697 -0.18 0.215 -0.00155 -0.07 -0.1765 -0.9246 3209217 TimTec1_000866 Sc1nnc(COc2ccccc2)n1CC=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H09 compound treatment 0.208 -0.00797 -0.2 0.211 -0.00555 -0.26 -0.328 -0.9915 1579810 TimTec1_000867 Clc1ccc(cc1)C(=O)N2CCCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H10 compound treatment 0.197 -0.019 -0.48 0.222 0.00545 0.26 -0.157 -0.2884 1114790 TimTec1_000868 Cc1ccc(OCC(=O)O)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H11 compound treatment 0.198 -0.018 -0.45 0.192 -0.0246 -1.16 -1.1419 -0.9162 1201078 TimTec1_000869 COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H12 compound treatment 0.201 -0.015 -0.38 0.218 0.00145 0.07 -0.2192 -0.5699 1549339 TimTec1_000870 CC(O)(C#CCN1CCOCC1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H13 compound treatment 0.216 3.13E-5 0.0 0.2 -0.0166 -0.78 -0.5527 -0.7064 3209218 TimTec1_000871 Clc1ccccc1/C=C/2\SC3NC(=NN3C2=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H14 compound treatment 0.199 -0.017 -0.43 0.209 -0.00755 -0.36 -0.5558 -0.9958 3082538 TimTec1_000872 CC/1(C)OC(=O)N(\C1=C/C[N+](C)(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H15 compound treatment 0.214 -0.00197 -0.05 0.221 0.00445 0.21 0.1135 0.5252 1740713 TimTec1_000873 COc1ccccc1CC(=O)Nc2cccc(NC(=O)C)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H16 compound treatment 0.201 -0.015 -0.38 0.208 -0.00855 -0.4 -0.5535 -0.9995 1298167 TimTec1_000874 CC(=C1C(=O)NC(=O)NC1=O)c2ccc(N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H17 compound treatment 0.207 -0.00897 -0.23 0.199 -0.0176 -0.83 -0.747 -0.8685 3209219 TimTec1_000875 Fc1ccc(cc1)S(=O)(=O)N(C2CCS(=O)(=O)C2)S(=O)(=O)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H18 compound treatment 0.199 -0.017 -0.43 0.212 -0.00455 -0.22 -0.4555 -0.9491 1208196 TimTec1_000876 O=C(N1CC2CC(C1)c3cccc(=O)n3C2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H19 compound treatment 0.205 -0.011 -0.28 0.205 -0.0116 -0.55 -0.5822 -0.9506 3082542 TimTec1_000877 CC(=O)NCCOc1c(C)cccc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H20 compound treatment 0.207 -0.00897 -0.23 0.206 -0.0106 -0.5 -0.5131 -0.9363 3082544 TimTec1_000878 COc1ccc(OCCSc2nc3ccccc3n2C)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H21 compound treatment 0.205 -0.011 -0.28 0.206 -0.0106 -0.5 -0.5488 -0.9616 1488809 TimTec1_000879 CC1CCCCN1S(=O)(=O)c2ccc(NC(=O)C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H22 compound treatment 0.262 0.046 1.16 0.251 0.0344 1.63 1.9744 0.9864 1442845 TimTec1_000880 C(Sc1nc(c(o1)c2ccccc2)c3ccccc3)C4COc5ccccc5O4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H23 mock treatment 0.203 -0.013 -0.33 0.212 -0.00455 -0.22 -0.384 -0.9791 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 H24 mock treatment 0.221 0.00503 0.13 0.203 -0.0136 -0.64 -0.3631 -0.5559 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I01 compound treatment 0.225 0.00903 0.23 0.238 0.0214 1.01 0.8784 0.8452 1191196 TimTec1_000881 Cc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I02 compound treatment 0.214 -0.00197 -0.05 0.228 0.0114 0.54 0.3475 0.6394 3082580 TimTec1_000882 O=c1oc(nc2sc3CCCCCc3c12)c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I03 compound treatment 0.21 -0.00597 -0.15 0.201 -0.0156 -0.74 -0.6266 -0.8348 1319708 TimTec1_000883 Cc1cc(NC(=O)c2cccc(c2)S(=O)(=O)N3CCOCC3)no1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I04 compound treatment 0.204 -0.012 -0.3 0.212 -0.00455 -0.22 -0.3661 -0.986 1427613 TimTec1_000884 Nc1ccc(cc1)C(C2NC(=O)c3ccccc23)c4ccc(N)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I05 compound treatment 0.262 0.046 1.16 0.264 0.0474 2.24 2.409 0.9533 1467312 TimTec1_000885 Cc1ccccc1NC(=O)CCC(=O)OC2CCC(CC2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I06 compound treatment 0.221 0.00503 0.13 0.215 -0.00155 -0.07 0.0381 0.2593 1018245 TimTec1_000886 CCN(CC)C(=O)C(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I07 compound treatment 0.203 -0.013 -0.33 0.215 -0.00155 -0.07 -0.2837 -0.8444 1540337 TimTec1_000887 O=C(C1C(C#N)C2CCC1C2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I08 compound treatment 0.219 0.00303 0.08 0.215 -0.00155 -0.07 0.0023 0.0219 3082583 TimTec1_000888 OC(=O)c1ccccc1/N=C/c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I09 compound treatment 0.234 0.018 0.46 0.208 -0.00855 -0.4 0.0365 0.0599 3209220 TimTec1_000889 Cn1c(SCc2ccc3OCOc3c2)nnc1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I10 compound treatment 0.208 -0.00797 -0.2 0.211 -0.00555 -0.26 -0.328 -0.9915 3082586 TimTec1_000890 COC(=O)Nc1ccc(/N=C/c2cccs2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I11 compound treatment 0.188 -0.028 -0.71 0.217 4.48E-4 0.02 -0.485 -0.6856 3209221 TimTec1_000891 COc1nncc(n1)c2cnnc(SC)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I12 compound treatment 0.206 -0.00997 -0.25 0.222 0.00545 0.26 0.0039 0.0108 1639601 TimTec1_000892 COc1ccc(CC(=O)NN2CCN(CC2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I13 compound treatment 0.205 -0.011 -0.28 0.215 -0.00155 -0.07 -0.248 -0.8644 3209222 TimTec1_000893 C1CCC(=Nn2cnnc2)CC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I14 compound treatment 0.214 -0.00197 -0.05 0.215 -0.00155 -0.07 -0.0871 -0.9822 1554764 TimTec1_000894 CN1CCN(CC1)S(=O)(=O)c2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I15 compound treatment 0.198 -0.018 -0.45 0.21 -0.00655 -0.31 -0.5402 -0.9826 3209223 TimTec1_000895 CCOc1ccc2nc(/N=C/c3ccccc3O)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I16 compound treatment 0.197 -0.019 -0.48 0.213 -0.00355 -0.17 -0.4578 -0.901 1340130 TimTec1_000896 CC(=O)Nc1cccc(NS(=O)(=O)c2ccc(C)cc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I17 compound treatment 0.204 -0.012 -0.3 0.2 -0.0166 -0.78 -0.7673 -0.9146 1912630 TimTec1_000897 CCOC(=O)c1ccc(/N=C/c2ccccc2O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I18 compound treatment 0.209 -0.00697 -0.18 0.202 -0.0146 -0.69 -0.611 -0.8604 1423694 TimTec1_000898 COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I19 compound treatment 0.216 3.13E-5 0.0 0.223 0.00645 0.3 0.2161 0.7089 3082591 TimTec1_000899 Nc1c(C#N)sc2nc(ccc12)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I20 compound treatment 0.318 0.102 2.58 0.256 0.0394 1.86 3.1427 0.9873 3209224 TimTec1_000900 CSc1ccc(/N=C/N2C(=O)c3ccccc3C2=O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I21 compound treatment 0.213 -0.00297 -0.08 0.21 -0.00655 -0.31 -0.2721 -0.8538 3082593 TimTec1_000901 Oc1[nH]c(=S)[nH]c(=O)c1CN2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I22 compound treatment 0.282 0.066 1.67 0.281 0.0644 3.05 3.3348 0.9599 3209346 TimTec1_000902 O=C([C@H]1[C@H](c2cccs2)C(C#N)(C#N)[C@H]3N1C=Cc4ccccc34)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I23 mock treatment 0.206 -0.00997 -0.25 0.201 -0.0156 -0.74 -0.6981 -0.8982 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 I24 mock treatment 0.218 0.00203 0.05 0.21 -0.00655 -0.31 -0.1827 -0.5819 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J01 compound treatment 0.219 0.00303 0.08 0.211 -0.00555 -0.26 -0.1314 -0.4806 1633418 TimTec1_000903 Oc1cc(O)c2sc3nc(ccc3c2n1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J02 compound treatment 0.224 0.00803 0.2 0.247 0.0304 1.44 1.1614 0.7989 1297117 TimTec1_000904 Nc1ccc(cc1)c2cc3ccccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J03 compound treatment 0.207 -0.00897 -0.23 0.198 -0.0186 -0.88 -0.7805 -0.8616 3082596 TimTec1_000905 Sc1n[nH]nc1c2cccc(Cl)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J04 compound treatment 0.205 -0.011 -0.28 0.209 -0.00755 -0.36 -0.4485 -0.9922 3209347 TimTec1_000906 CCOC(=O)c1ccc(cc1)S(=O)(=O)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J05 compound treatment 0.216 3.13E-5 0.0 0.216 -5.52E-4 -0.03 -0.0179 -0.6854 1207815 TimTec1_000907 CC1C=C(C)C2C(C)C1COC2c3ccccc3OCc4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J06 compound treatment 0.197 -0.019 -0.48 0.215 -0.00155 -0.07 -0.391 -0.8059 1614670 TimTec1_000908 CC1CCCCN1S(=O)(=O)c2ccc(N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J07 compound treatment 0.204 -0.012 -0.3 0.198 -0.0186 -0.88 -0.8341 -0.8991 1620705 TimTec1_000909 CC1CC2=C(CC1(CO)CO)C(C)(C)CCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J08 compound treatment 0.236 0.02 0.51 0.234 0.0174 0.82 0.9414 0.9726 1432678 TimTec1_000910 Nc1cccc(c1)c2nc3ccccc3o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J09 compound treatment 0.245 0.029 0.73 0.238 0.0214 1.01 1.236 0.9874 1679574 TimTec1_000911 Brc1ccc(cc1)C(=O)N2CCC(Cc3ccccc3)CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J10 compound treatment 0.208 -0.00797 -0.2 0.211 -0.00555 -0.26 -0.328 -0.9915 1513995 TimTec1_000912 CCCc1ccc(O)c(N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J11 compound treatment 0.194 -0.022 -0.56 0.208 -0.00855 -0.4 -0.6786 -0.9878 1491173 TimTec1_000913 CC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J12 compound treatment 0.198 -0.018 -0.45 0.206 -0.0106 -0.5 -0.674 -0.9989 3082639 TimTec1_000914 OC1(CCCCC1)/C=C/CN2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J13 compound treatment 0.194 -0.022 -0.56 0.215 -0.00155 -0.07 -0.4446 -0.7936 3179906 TimTec1_000915 CC[C@]1(CCCN2CC[C@]3([C@H]4CC1)c5cccc(OC)c5N4C(=O)C)[C@@H]23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J14 compound treatment 0.203 -0.013 -0.33 0.221 0.00445 0.21 -0.0832 -0.2135 3082641 TimTec1_000916 CC1=[N+](CCC#N)c2ccccc2C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J15 compound treatment 0.212 -0.00397 -0.1 0.207 -0.00955 -0.45 -0.3902 -0.8437 1205123 TimTec1_000917 Cc1cccc(SCC(=O)Nc2ccc3OCCOc3c2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J16 compound treatment 0.195 -0.021 -0.53 0.208 -0.00855 -0.4 -0.6607 -0.991 3082643 TimTec1_000918 SC(=S)N1CCCCC1c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J17 compound treatment 0.199 -0.017 -0.43 0.201 -0.0156 -0.74 -0.8232 -0.9671 3209348 TimTec1_000919 CCOc1ccc(cc1)C(=O)CC(N)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J18 compound treatment 0.201 -0.015 -0.38 0.203 -0.0136 -0.64 -0.7206 -0.9685 1146682 TimTec1_000920 O=C1N(CCN2CC3CC(C2)c4cccc(=O)n4C3)C(=O)c5ccccc15 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J19 compound treatment 0.209 -0.00697 -0.18 0.206 -0.0106 -0.5 -0.4773 -0.9022 1708504 TimTec1_000921 NCCOc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J20 compound treatment 0.322 0.106 2.68 0.276 0.0594 2.81 3.8828 0.9997 1179648 TimTec1_000922 CN(C)c1ccc(cc1)C2NC(=S)NC(=C2C(=O)OCCc3ccccc3)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J21 compound treatment 0.206 -0.00997 -0.25 0.224 0.00745 0.35 0.0708 0.1634 3082646 TimTec1_000923 NC(=N)SCc1csc(N)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J22 compound treatment 0.198 -0.018 -0.45 0.19 -0.0266 -1.26 -1.2088 -0.9055 3082648 TimTec1_000924 C(Sc1cccc2cccnc12)c3nnc(o3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J23 mock treatment 0.204 -0.012 -0.3 0.201 -0.0156 -0.74 -0.7338 -0.923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 J24 mock treatment 0.214 -0.00197 -0.05 0.208 -0.00855 -0.4 -0.3211 -0.7882 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K01 compound treatment 0.236 0.02 0.51 0.224 0.00745 0.35 0.6071 0.9842 1262368 TimTec1_000925 CC(C)(C)NC(=O)CC(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K02 compound treatment 0.208 -0.00797 -0.2 0.202 -0.0146 -0.69 -0.6289 -0.8773 1207448 TimTec1_000926 CCc1nc2n(ncc2c(=O)n1CCc3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K03 compound treatment 0.237 0.021 0.53 0.232 0.0154 0.73 0.8924 0.9878 1458877 TimTec1_000927 COc1ccc(cc1S(=O)(=O)Nc2ccc(Cl)cc2)C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K04 compound treatment 0.209 -0.00697 -0.18 0.214 -0.00255 -0.12 -0.2099 -0.9829 3082651 TimTec1_000928 COc1ccc(cc1N)S(=O)(=O)C=C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K05 compound treatment 0.199 -0.017 -0.43 0.215 -0.00155 -0.07 -0.3552 -0.8162 3209349 TimTec1_000929 O=C1CCCC(Cn2cncn2)C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K06 compound treatment 0.206 -0.00997 -0.25 0.209 -0.00755 -0.36 -0.4307 -0.9855 1111413 TimTec1_000930 O=C(N(c1ccccc1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K07 compound treatment 0.2 -0.016 -0.4 0.233 0.0164 0.78 0.2643 0.3017 3082653 TimTec1_000931 CCC1=CC(NC(=S)N1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K08 compound treatment 0.197 -0.019 -0.48 0.209 -0.00755 -0.36 -0.5916 -0.9894 3209350 TimTec1_000932 Oc1ccccc1/C=N/c2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K09 compound treatment 0.21 -0.00597 -0.15 0.214 -0.00255 -0.12 -0.192 -0.9938 3082655 TimTec1_000933 CCc1ccc(OCCNC(=O)c2ccco2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K10 compound treatment 0.241 0.025 0.63 0.242 0.0254 1.2 1.2982 0.955 1604140 TimTec1_000934 Clc1ccc(cc1)S(=O)(=O)N2CCc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K11 compound treatment 0.197 -0.019 -0.48 0.204 -0.0126 -0.59 -0.7587 -0.9944 1651876 TimTec1_000935 CNC(=O)CSc1c([nH]c2ccccc12)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K12 compound treatment 0.207 -0.00897 -0.23 0.225 0.00845 0.4 0.1221 0.2658 3082657 TimTec1_000936 Cc1onc(c1C(=O)NC2=NCCS2)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K13 compound treatment 0.172 -0.044 -1.11 0.206 -0.0106 -0.5 -1.1388 -0.9346 3209351 TimTec1_000937 Clc1ccc(/C=N\n2cnnc2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K14 compound treatment 0.208 -0.00797 -0.2 0.209 -0.00755 -0.36 -0.3949 -0.9633 1479829 TimTec1_000938 Brc1ccc(cc1)S(=O)(=O)NCC2CCCO2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K15 compound treatment 0.205 -0.011 -0.28 0.209 -0.00755 -0.36 -0.4485 -0.9922 3209352 TimTec1_000939 COc1ccc(/C=N/c2ccc(Br)cc2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K16 compound treatment 0.201 -0.015 -0.38 0.218 0.00145 0.07 -0.2192 -0.5699 1308008 TimTec1_000940 CCN(c1ccccc1)S(=O)(=O)c2ccc(C)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K17 compound treatment 0.198 -0.018 -0.45 0.207 -0.00955 -0.45 -0.6405 -1.0 1918619 TimTec1_000941 CCOC(=O)c1ccc(/N=C/c2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K18 compound treatment 0.198 -0.018 -0.45 0.199 -0.0176 -0.83 -0.9079 -0.9598 1453153 TimTec1_000942 COC(=O)c1cc(NC(=O)c2ccco2)cc(c1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K19 compound treatment 0.238 0.022 0.56 0.228 0.0114 0.54 0.7766 0.9999 3209353 TimTec1_000943 Nc1nc2c3cc4CCCc4nc3sc2c(c1C#N)c5ccc(Br)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K20 compound treatment 0.21 -0.00597 -0.15 0.215 -0.00155 -0.07 -0.1586 -0.9451 1246610 TimTec1_000944 Cc1cccc(N2C(=O)c3ccc(cc3C2=O)C(=O)Nc4c[nH]c(=O)[nH]c4=O)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K21 compound treatment 0.204 -0.012 -0.3 0.195 -0.0216 -1.02 -0.9344 -0.8792 1512817 TimTec1_000945 Cc1ccc(cc1)n2c(C)nc3sc4CCCc4c3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K22 compound treatment 0.21 -0.00597 -0.15 0.213 -0.00355 -0.17 -0.2254 -0.9986 3209354 TimTec1_000946 NC(=O)C(C(C(C#N)C#N)c1ccccc1Cl)[n+]2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K23 mock treatment 0.203 -0.013 -0.33 0.201 -0.0156 -0.74 -0.7517 -0.9338 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 K24 mock treatment 0.217 0.00103 0.03 0.221 0.00445 0.21 0.1671 0.7887 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L01 compound treatment 0.182 -0.034 -0.86 0.205 -0.0116 -0.55 -0.9934 -0.9761 1381598 TimTec1_000947 NC(=O)c1c(c(C#N)c(N)[nH]c1=S)c2cccc(Br)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L02 compound treatment 0.211 -0.00497 -0.13 0.216 -5.52E-4 -0.03 -0.1073 -0.8361 1609999 TimTec1_000948 COC(=O)C1CCCN1S(=O)(=O)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L03 compound treatment 0.211 -0.00497 -0.13 0.216 -5.52E-4 -0.03 -0.1073 -0.8361 1730347 TimTec1_000949 Cc1cccc(c1)C(=O)Nc2ccc3[nH]c(O)nc3c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L04 compound treatment 0.205 -0.011 -0.28 0.207 -0.00955 -0.45 -0.5154 -0.9726 1111506 TimTec1_000950 OC(=O)CCc1ccc(F)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L05 compound treatment 0.236 0.02 0.51 0.239 0.0224 1.06 1.1085 0.9427 3209355 TimTec1_000951 FC(F)(F)c1cc(nc2c(Cl)c(nn12)C(=O)N3CCCc4ccccc34)c5cccs5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L06 compound treatment 0.206 -0.00997 -0.25 0.225 0.00845 0.4 0.1042 0.2206 1321261 TimTec1_000952 CC(CO)(CO)NS(=O)(=O)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L07 compound treatment 0.249 0.033 0.84 0.238 0.0214 1.01 1.3075 0.9954 3209356 TimTec1_000953 CCOC(=O)C1=C(N)n2c(=O)/c(=C\c3ccco3)/sc2=C(C1c4ccco4)C(=O)OCC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L08 compound treatment 0.219 0.00303 0.08 0.221 0.00445 0.21 0.2029 0.9065 1024363 TimTec1_000954 Nc1ccc(cc1)c2nc3ccccc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L09 compound treatment 0.211 -0.00497 -0.13 0.222 0.00545 0.26 0.0933 0.3256 1663099 TimTec1_000955 CCN(C(=O)c1cccc(c1)C(=O)N(CC)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L10 compound treatment 0.201 -0.015 -0.38 0.212 -0.00455 -0.22 -0.4198 -0.9642 1061459 TimTec1_000956 CN(c1ccccc1)S(=O)(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L11 compound treatment 0.207 -0.00897 -0.23 0.221 0.00445 0.21 -0.0116 -0.0377 1730887 TimTec1_000957 CCOC(=O)c1csc(N)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L12 compound treatment 0.206 -0.00997 -0.25 0.217 4.48E-4 0.02 -0.1632 -0.6454 1709522 TimTec1_000958 O=C(OC1(CCCCC1)C#CCN2CCCCC2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L13 compound treatment 0.199 -0.017 -0.43 0.211 -0.00555 -0.26 -0.4889 -0.9722 1685514 TimTec1_000959 CCC1(CCCN2CCC3(C4CC1)c5ccc(OC)c(O)c5N4C(=O)C)C23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L14 compound treatment 0.181 -0.035 -0.88 0.194 -0.0226 -1.07 -1.379 -0.9957 1920479 TimTec1_000960 Oc1ccc(/C=N/c2nccs2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L15 compound treatment 0.224 0.00803 0.2 0.224 0.00745 0.35 0.3926 0.9658 3082723 TimTec1_000961 CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nc3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L16 compound treatment 0.265 0.049 1.24 0.275 0.0584 2.76 2.8303 0.9346 3209357 TimTec1_000962 Oc1ccc(/C=N/CC2CCCN3CCCCC23)c(O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L17 compound treatment 0.216 3.13E-5 0.0 0.226 0.00945 0.45 0.3164 0.7084 3082725 TimTec1_000963 OC(=O)C(CC(=O)c1ccc(Cl)cc1)NC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L18 compound treatment 0.206 -0.00997 -0.25 0.199 -0.0176 -0.83 -0.7649 -0.8821 1466736 TimTec1_000964 O=C1N(CCN2CCCCC2)C(=O)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L19 compound treatment 0.209 -0.00697 -0.18 0.211 -0.00555 -0.26 -0.3102 -0.9812 3082726 TimTec1_000965 CC(=O)NCCOc1ccccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L20 compound treatment 0.209 -0.00697 -0.18 0.212 -0.00455 -0.22 -0.2767 -0.9951 3209478 TimTec1_000966 COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(OC)c(Br)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L21 compound treatment 0.203 -0.013 -0.33 0.211 -0.00555 -0.26 -0.4174 -0.9939 3082728 TimTec1_000967 COc1cccc(c1)c2csc3[nH]cnc(=O)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L22 compound treatment 0.214 -0.00197 -0.05 0.209 -0.00755 -0.36 -0.2876 -0.798 1136019 TimTec1_000968 CN(C)c1ccc(cc1)C2NCC(CSc3nc4ccccc4s3)O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L23 mock treatment 0.213 -0.00297 -0.08 0.218 0.00145 0.07 -0.0047 -0.0459 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 L24 mock treatment 0.221 0.00503 0.13 0.217 4.48E-4 0.02 0.1049 0.8137 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M01 compound treatment 0.235 0.019 0.48 0.258 0.0414 1.96 1.7257 0.8553 1453808 TimTec1_000969 O=C(CC(c1ccccc1)c2ccccc2)NC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M02 compound treatment 0.218 0.00203 0.05 0.238 0.0214 1.01 0.7533 0.742 1706729 TimTec1_000970 Cc1csc(NC(=O)CSc2nc(ccc2C#N)C3(CC4CC5CC(C4)C3)C5)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M03 compound treatment 0.205 -0.011 -0.28 0.226 0.00945 0.45 0.1197 0.2277 1282202 TimTec1_000971 CC1CN(CC(C)O1)S(=O)(=O)c2cccc(c2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M04 compound treatment 0.229 0.013 0.33 0.234 0.0174 0.82 0.8162 0.919 3082794 TimTec1_000972 Nc1ccc(Cc2ccc(N)c(C#N)c2)cc1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M05 compound treatment 0.214 -0.00197 -0.05 0.224 0.00745 0.35 0.2138 0.6012 3209479 TimTec1_000973 FC(F)(F)c1cc(nc2c(cnn12)C(=O)NCC=C)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M06 compound treatment 0.214 -0.00197 -0.05 0.23 0.0134 0.64 0.4143 0.6498 1356106 TimTec1_000974 CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(c1)N(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M07 compound treatment 0.207 -0.00897 -0.23 0.212 -0.00455 -0.22 -0.3125 -0.9997 1632278 TimTec1_000975 CC(Sc1ncnc2[nH]cnc12)c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M08 compound treatment 0.21 -0.00597 -0.15 0.212 -0.00455 -0.22 -0.2589 -0.9849 3082797 TimTec1_000976 COc1ccc(/C=N/c2ccccc2C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M09 compound treatment 0.207 -0.00897 -0.23 0.214 -0.00255 -0.12 -0.2456 -0.9564 3209480 TimTec1_000977 Cc1ccccc1OCCNC(=O)c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M10 compound treatment 0.202 -0.014 -0.35 0.211 -0.00555 -0.26 -0.4353 -0.9893 1332157 TimTec1_000978 COc1ccc(NC(=O)c2cccc(C)c2)c(OC)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M11 compound treatment 0.202 -0.014 -0.35 0.207 -0.00955 -0.45 -0.569 -0.9926 3209481 TimTec1_000979 NNC(=O)CCCSc1nc2ccccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M12 compound treatment 0.204 -0.012 -0.3 0.211 -0.00555 -0.26 -0.3996 -0.9975 3082799 TimTec1_000980 Cc1ccccc1C(=O)NC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M13 compound treatment 0.22 0.00403 0.1 0.25 0.0334 1.58 1.1902 0.7511 1494508 TimTec1_000981 Cc1ccc(NC(=O)n2ccnc2)cc1NC(=O)n3ccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M14 compound treatment 0.227 0.011 0.28 0.222 0.00545 0.26 0.3793 0.9992 1306757 TimTec1_000982 CN(C1CCCCC1)S(=O)(=O)c2cc(Cl)ccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M15 compound treatment 0.219 0.00303 0.08 0.241 0.0244 1.16 0.8714 0.7523 3082802 TimTec1_000983 COc1ccc(/C=N/c2ccc(Br)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M16 compound treatment 0.197 -0.019 -0.48 0.206 -0.0106 -0.5 -0.6918 -0.9998 1154044 TimTec1_000984 COc1ccc(cc1)S(=O)(=O)N2CCc3ccccc3C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M17 compound treatment 0.209 -0.00697 -0.18 0.219 0.00245 0.12 -0.0427 -0.2028 3082804 TimTec1_000985 Fc1ccc(/C=N/c2ccc3ccccc3c2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M18 compound treatment 0.216 3.13E-5 0.0 0.226 0.00945 0.45 0.3164 0.7084 1441763 TimTec1_000986 CCOC(=O)c1ccc(NC(=O)c2ccco2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M19 compound treatment 0.25 0.034 0.86 0.211 -0.00555 -0.26 0.4228 0.47 1358509 TimTec1_000987 CN1CCc2nc3sc(C(=O)C(C)(C)C)c(N)c3cc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M20 compound treatment 0.207 -0.00897 -0.23 0.216 -5.52E-4 -0.03 -0.1788 -0.7833 1432076 TimTec1_000988 Clc1ccc(NC(=O)CCN2CCCCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M21 compound treatment 0.201 -0.015 -0.38 0.209 -0.00755 -0.36 -0.52 -0.9996 1556893 TimTec1_000989 CCOC(=O)c1cnn(c1NC(=O)C(C)(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M22 compound treatment 0.211 -0.00497 -0.13 0.211 -0.00555 -0.26 -0.2744 -0.9431 3209482 TimTec1_000990 C[C@]1(O)NC(=C(C#N)C(C1[n+]2ccccc2)c3ccc(Cl)cc3)S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M23 mock treatment 0.214 -0.00197 -0.05 0.202 -0.0146 -0.69 -0.5216 -0.7563 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 M24 mock treatment 0.234 0.018 0.46 0.221 0.00445 0.21 0.4711 0.9383 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N01 compound treatment 0.236 0.02 0.51 0.26 0.0434 2.05 1.8105 0.8558 1633893 TimTec1_000991 Oc1cccc(c1)C2=NC(=O)c3ccccc3Nc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N02 compound treatment 0.206 -0.00997 -0.25 0.203 -0.0136 -0.64 -0.6312 -0.9169 1083978 TimTec1_000992 CCOC(=O)Nc1ccc(Cl)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N03 compound treatment 0.212 -0.00397 -0.1 0.217 4.48E-4 0.02 -0.056 -0.5457 1379055 TimTec1_000993 CC(=O)OC1C2CCC1C(CC2)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N04 compound treatment 0.207 -0.00897 -0.23 0.215 -0.00155 -0.07 -0.2122 -0.8904 1041245 TimTec1_000994 NNC(=O)CCc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N05 compound treatment 0.204 -0.012 -0.3 0.216 -5.52E-4 -0.03 -0.2324 -0.7652 1709635 TimTec1_000995 O=C(Nc1ccccc1)OC2C3CCCC2C(CC3)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N06 compound treatment 0.205 -0.011 -0.28 0.215 -0.00155 -0.07 -0.248 -0.8644 1189065 TimTec1_000996 Cc1ccc(C)c(NS(=O)(=O)c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N07 compound treatment 0.201 -0.015 -0.38 0.211 -0.00555 -0.26 -0.4532 -0.984 1163480 TimTec1_000997 CC(=O)NC1C(=O)N(Cc2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N08 compound treatment 0.147 -0.069 -1.74 0.159 -0.0576 -2.72 -3.1568 -0.9769 1111758 TimTec1_000998 Nc1ccc(cc1)c2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N09 compound treatment 0.199 -0.017 -0.43 0.214 -0.00255 -0.12 -0.3887 -0.8721 1140426 TimTec1_000999 CN(Cc1ccccc1)C(=O)c2cccc(c2)C(=O)N(C)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N10 compound treatment 0.215 -9.69E-4 -0.02 0.214 -0.00255 -0.12 -0.1026 -0.8337 1327404 TimTec1_001000 COc1ccc(cc1)C(=O)NC(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N11 compound treatment 0.205 -0.011 -0.28 0.202 -0.0146 -0.69 -0.6825 -0.9202 3209483 TimTec1_001001 COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)C)NC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N12 compound treatment 0.21 -0.00597 -0.15 0.216 -5.52E-4 -0.03 -0.1251 -0.8172 1566798 TimTec1_001002 CCC(CC)(CN(C)C)OC(=O)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N13 compound treatment 0.212 -0.00397 -0.1 0.214 -0.00255 -0.12 -0.1562 -0.9958 3209484 TimTec1_001003 CCCN1CC2(COC)CC[C@H](OC)[C@]3(CC[C@H](COC)[C@@H](O)C[C@@](C)(O)C4(O)[C@@H](OC)[C@@H]32)[C@@H]14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N14 compound treatment 0.203 -0.013 -0.33 0.2 -0.0166 -0.78 -0.7851 -0.9254 3082877 TimTec1_001004 Clc1ccc(/C=N/c2ccccn2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N15 compound treatment 0.225 0.00903 0.23 0.229 0.0124 0.59 0.5776 0.915 3082878 TimTec1_001005 OC(=O)C(CC(=O)c1ccc(cc1)C2CCCCC2)N3CCN(CC3)c4cccc(Cl)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N16 compound treatment 0.207 -0.00897 -0.23 0.219 0.00245 0.12 -0.0785 -0.3083 1649522 TimTec1_001006 O=C1NC(=O)C(CC2CCCN3CCCCC23)C(=O)N1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N17 compound treatment 0.208 -0.00797 -0.2 0.208 -0.00855 -0.4 -0.4283 -0.9483 3209485 TimTec1_001007 CN(C)/C=N/c1n[nH]c(Nc2ccc(C)c(C)c2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N18 compound treatment 0.201 -0.015 -0.38 0.212 -0.00455 -0.22 -0.4198 -0.9642 1153859 TimTec1_001008 C[N+]12CCCCC2C(CN3C(=O)c4ccccc4C3=O)CCC1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N19 compound treatment 0.212 -0.00397 -0.1 0.223 0.00645 0.3 0.1446 0.4506 3082882 TimTec1_001009 CC(=O)NCCOc1ccc(cc1)C2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N20 compound treatment 0.22 0.00403 0.1 0.184 -0.0326 -1.54 -1.016 -0.6588 1577050 TimTec1_001010 CCc1ccc(cc1)C2C(=C(C)NC3=C2C(=O)CC(C)(C)C3)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N21 compound treatment 0.213 -0.00297 -0.08 0.22 0.00345 0.16 0.0622 0.3465 3082884 TimTec1_001011 COC(=O)c1ccccc1N(C)S(=O)(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N22 compound treatment 0.206 -0.00997 -0.25 0.208 -0.00855 -0.4 -0.4641 -0.9741 3209486 TimTec1_001012 CN(C)c1ccc(cc1)C2NCC(CSc3nc(cc(c3C#N)C(F)(F)F)c4cccs4)O2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N23 mock treatment 0.212 -0.00397 -0.1 0.213 -0.00355 -0.17 -0.1897 -0.9697 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 N24 mock treatment 0.229 0.013 0.33 0.208 -0.00855 -0.4 -0.0529 -0.1014 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O01 compound treatment 0.261 0.045 1.14 0.266 0.0494 2.34 2.458 0.9453 1716121 TimTec1_001013 Clc1ccc(NC(=O)CC(c2ccccc2)c3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O02 compound treatment 0.189 -0.027 -0.68 0.205 -0.0116 -0.55 -0.8683 -0.9939 3209487 TimTec1_001014 CCOC(=O)C(C)Sc1nc(ccc1C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O03 compound treatment 0.209 -0.00697 -0.18 0.209 -0.00755 -0.36 -0.377 -0.947 1595818 TimTec1_001015 O=S(=O)(NC1CCCCC1)c2cccc(c2)c3nnc(o3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O04 compound treatment 0.213 -0.00297 -0.08 0.216 -5.52E-4 -0.03 -0.0715 -0.9 1004440 TimTec1_001016 COC(=O)c1ccc(cc1)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O05 compound treatment 0.244 0.028 0.71 0.239 0.0224 1.06 1.2515 0.9807 1455776 TimTec1_001017 OC(=O)CCC(=O)Nc1ccc(Cc2ccncc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O06 compound treatment 0.21 -0.00597 -0.15 0.216 -5.52E-4 -0.03 -0.1251 -0.8172 3082886 TimTec1_001018 COC1OC(C)C(OCc2ccccc2)C(O)C1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O07 compound treatment 0.206 -0.00997 -0.25 0.214 -0.00255 -0.12 -0.2635 -0.9431 1682147 TimTec1_001019 CN(C)C(=O)CSc1nnc(N)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O08 compound treatment 0.222 0.00603 0.15 0.218 0.00145 0.07 0.1562 0.9347 3082888 TimTec1_001020 OC(=O)c1ccccc1/N=C/c2ccccc2Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O09 compound treatment 0.209 -0.00697 -0.18 0.209 -0.00755 -0.36 -0.377 -0.947 1398146 TimTec1_001021 O=C(CC1c2ccccc2Oc3ccccc13)Nc4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O10 compound treatment 0.213 -0.00297 -0.08 0.214 -0.00255 -0.12 -0.1384 -0.9739 3082890 TimTec1_001022 CCN(c1cccc(C)c1)c2ccccc2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O11 compound treatment 0.21 -0.00597 -0.15 0.208 -0.00855 -0.4 -0.3926 -0.9097 3209488 TimTec1_001023 NC1=NN(C(=O)C1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O12 compound treatment 0.213 -0.00297 -0.08 0.211 -0.00555 -0.26 -0.2387 -0.8743 1608079 TimTec1_001024 COc1ccc(cc1)C(=O)N(CC#N)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O13 compound treatment 0.197 -0.019 -0.48 0.222 0.00545 0.26 -0.157 -0.2884 1340354 TimTec1_001025 CC(=O)Nc1ccc(cc1)S(=O)(=O)CCO 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O14 compound treatment 0.218 0.00203 0.05 0.211 -0.00555 -0.26 -0.1493 -0.5582 1049845 TimTec1_001026 O=S(=O)(N1CCN(CC1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O15 compound treatment 0.212 -0.00397 -0.1 0.195 -0.0216 -1.02 -0.7914 -0.773 3209489 TimTec1_001027 CC(=O)Nc1ccc(/N=C/c2cccc3ccccc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O16 compound treatment 0.244 0.028 0.71 0.243 0.0264 1.25 1.3852 0.9638 1685172 TimTec1_001028 CCc1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O17 compound treatment 0.272 0.056 1.42 0.283 0.0664 3.14 3.2229 0.9353 1709515 TimTec1_001029 CC(NC(=O)c1sc2nc(C)cc(C)c2c1N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O18 compound treatment 0.227 0.011 0.28 0.214 -0.00255 -0.12 0.1119 0.3683 3209490 TimTec1_001030 NC1=C(C#N)C(c2cccc(F)c2)n3c(=O)/c(=C\c4cccc(F)c4)/sc3=C1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O19 compound treatment 0.229 0.013 0.33 0.219 0.00245 0.12 0.3148 0.9015 1220431 TimTec1_001031 Cc1ccc(o1)C2C(=C(N)Oc3c2c(=O)oc4ccccc34)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O20 compound treatment 0.207 -0.00897 -0.23 0.212 -0.00455 -0.22 -0.3125 -0.9997 3209602 TimTec1_001032 CC1(C)NCCC21C(=O)N(Cc3ccccc3)c4ccccc42 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O21 compound treatment 0.227 0.011 0.28 0.223 0.00645 0.3 0.4128 0.999 1707435 TimTec1_001033 CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc3CCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O22 compound treatment 0.218 0.00203 0.05 0.247 0.0304 1.44 1.0541 0.7319 1398816 TimTec1_001034 NC1=C(C#N)C(c2ccoc2)c3c([nH]nc3O1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O23 mock treatment 0.207 -0.00897 -0.23 0.244 0.0274 1.3 0.7572 0.5748 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 O24 mock treatment 0.222 0.00603 0.15 0.225 0.00845 0.4 0.3902 0.9128 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P01 compound treatment 0.255 0.039 0.99 0.27 0.0534 2.53 2.4844 0.9159 1265807 TimTec1_001035 O=c1cc(c2ccccc2)n(cn1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P02 compound treatment 0.246 0.03 0.76 0.246 0.0294 1.39 1.5213 0.9594 3209603 TimTec1_001036 CN1C2C(N=C1OCC=C)N(C)C(=O)N(C)C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P03 compound treatment 0.225 0.00903 0.23 0.241 0.0244 1.16 0.9787 0.8307 1404718 TimTec1_001037 COc1cc(ccc1O)C2OCC3C(C)C=C(C)C2C3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P04 compound treatment 0.226 0.01 0.25 0.217 4.48E-4 0.02 0.1943 0.7635 3082971 TimTec1_001038 CN1CN(C(=C1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P05 compound treatment 0.269 0.053 1.34 0.264 0.0474 2.24 2.5341 0.9697 1591413 TimTec1_001039 CC1C=C(C)C2C(C)C1(COC(=O)Nc3ccccc3)COC2c4cccnc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P06 compound treatment 0.222 0.00603 0.15 0.253 0.0364 1.72 1.3262 0.7667 1353881 TimTec1_001040 C=CCC1(C2CCCC2)C(=O)NC(=O)NC1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P07 compound treatment 0.264 0.048 1.21 0.28 0.0634 3.0 2.9796 0.9208 3082974 TimTec1_001041 N(=c/1\[nH]n(c[n+]1c2ccccc2)c3ccccc3)\c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P08 compound treatment 0.228 0.012 0.3 0.231 0.0144 0.68 0.6981 0.9336 1117800 TimTec1_001042 Nc1ccc2oc(nc2c1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P09 compound treatment 0.242 0.026 0.66 0.235 0.0184 0.87 1.0821 0.9904 3209604 TimTec1_001043 CC1C2C(O)C3C(N(C)C)C(=C(C(=O)N)C(=O)C3(O)C(=C2Cc4c(O)cccc14)O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P10 compound treatment 0.269 0.053 1.34 0.244 0.0274 1.3 1.8656 0.9999 1446940 TimTec1_001044 CCOc1ccc(cc1)C(=O)NC2CCCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P11 compound treatment 0.223 0.00703 0.18 0.209 -0.00755 -0.36 -0.1267 -0.3178 3082976 TimTec1_001045 FC(F)(F)c1cccc(/N=C/c2ccccc2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P12 compound treatment 0.226 0.01 0.25 0.23 0.0134 0.64 0.6289 0.9188 3209605 TimTec1_001046 CC[N+](C)(CC)C/C=C\1/COCO1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P13 compound treatment 0.223 0.00703 0.18 0.227 0.0104 0.49 0.475 0.9048 1357190 TimTec1_001047 COc1ccc(CC(=O)N(CC#N)CC#N)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P14 compound treatment 0.263 0.047 1.19 0.234 0.0174 0.82 1.4241 0.984 3082979 TimTec1_001048 C1OCc2cccc(/C=N/c3nccs3)c2O1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P15 compound treatment 0.234 0.018 0.46 0.226 0.00945 0.45 0.6382 0.9999 3209606 TimTec1_001049 Cc1cc(C)nc(SCc2nc3ccccc3c(=O)n2c4ccc(cc4)C(F)(F)F)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P16 compound treatment 0.266 0.05 1.26 0.276 0.0594 2.81 2.8816 0.935 2110705 TimTec1_001050 CN(C)c1ccc(/C=N/CC2CCCN3CCCCC23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P17 compound treatment 0.252 0.036 0.91 0.245 0.0284 1.34 1.5951 0.982 3082982 TimTec1_001051 OC(=O)C(CC(=O)c1ccc(Br)cc1)NCCc2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P18 compound treatment 0.295 0.079 2.0 0.342 0.125 5.93 5.6063 0.8959 3209607 TimTec1_001052 OC(=O)c1cc(/C=N/c2ccc(cc2)S(=O)(=O)NC3NC=CS3)c4OCOCc4c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P19 compound treatment 0.231 0.015 0.38 0.245 0.0284 1.34 1.2197 0.8727 1482831 TimTec1_001053 CN(c1cccc2cccnc12)S(=O)(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P20 compound treatment 0.228 0.012 0.3 0.232 0.0154 0.73 0.7315 0.9246 1207395 TimTec1_001054 CC(C)COC(=O)C1=C(C)N(C)C(=O)NC1c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P21 compound treatment 0.227 0.011 0.28 0.221 0.00445 0.21 0.3459 0.9903 3082984 TimTec1_001055 Cn1c(S)nc2sc3CC(CCc3c2c1=O)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P22 compound treatment 0.233 0.017 0.43 0.23 0.0134 0.64 0.754 0.982 3209608 TimTec1_001056 CCN(CC)C(=S)C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P23 mock treatment 0.251 0.035 0.89 0.25 0.0334 1.58 1.7444 0.9625 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2065 P24 mock treatment 0.26 0.044 1.11 0.297 0.0804 3.8 3.4763 0.8773 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A01 compound treatment 0.259 0.0428 1.08 0.248 0.0473 2.23 2.3448 0.9445 3209609 TimTec1_001057 FC(F)(F)c1cc(NC(=O)C(=S)N2CCCCC2)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A02 compound treatment 0.226 0.00978 0.25 0.263 0.0623 2.94 2.2563 0.7638 3082986 TimTec1_001058 CCN1C(=C(C#N)C2(CCNCC2)c3nc(C)oc13)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A03 compound treatment 0.181 -0.0352 -0.89 0.211 0.0103 0.49 -0.2864 -0.2825 3082988 TimTec1_001059 Oc1cccc(/C=C\2/NC(=S)SC2=O)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A04 compound treatment 0.258 0.0418 1.06 0.253 0.0523 2.47 2.4941 0.9281 3209610 TimTec1_001060 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3cnn(c3C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A05 compound treatment 0.209 -0.00722 -0.18 0.188 -0.0127 -0.6 -0.5547 -0.8819 1135930 TimTec1_001061 O=C(NCCN1CCCCC1)Nc2cccc3ccccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A06 compound treatment 0.188 -0.0282 -0.71 0.181 -0.0197 -0.93 -1.1641 -0.9912 1680573 TimTec1_001062 COc1cc(OC)cc(c1)C(C(C#N)C#N)c2nc(C)[nH]c2O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A07 compound treatment 0.218 0.00178 0.05 0.218 0.0173 0.82 0.609 0.745 3209611 TimTec1_001063 CCOC(=O)C(N)Cc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A08 compound treatment 0.229 0.0128 0.32 0.205 0.00427 0.2 0.3711 0.9743 1656439 TimTec1_001064 CCN(CC)C(=S)CSc1nc(cc(c2ccco2)c1C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A09 compound treatment 0.227 0.0108 0.27 0.199 -0.00173 -0.08 0.1348 0.4736 1709298 TimTec1_001065 COc1ccc2CCC(CC3(O)C(=O)N(C)c4ccccc43)C(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A10 compound treatment 0.22 0.00378 0.1 0.191 -0.00973 -0.46 -0.2578 -0.5485 1586331 TimTec1_001066 CC1=CC(c2ccoc2)c3c(S1)oc(N)c(C#N)c3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A11 compound treatment 0.205 -0.0112 -0.28 0.184 -0.0167 -0.79 -0.7599 -0.9043 3083064 TimTec1_001067 Fc1ccc(CSC(=C(C#N)C#N)Nc2ccc(Br)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A12 compound treatment 0.229 0.0128 0.32 0.212 0.0113 0.53 0.6051 0.9713 3209612 TimTec1_001068 CCCN1CC=C2C(C#N)(C#N)C(=C(C)[C@H](c3ccc(cc3)C(=O)OC)[C@@]2(C)C1)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A13 compound treatment 0.234 0.0178 0.45 0.222 0.0213 1.01 1.0288 0.9342 1679027 TimTec1_001069 CC(C)Oc1ccc(cc1)C2C(=C(N)N(c3oc(C)nc23)c4ccccc4)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A14 compound treatment 0.223 0.00678 0.17 0.2 -7.33E-4 -0.03 0.0967 0.5529 3209613 TimTec1_001070 CC(C)(C)C1CC=C2[C@H](C1)[C@H](C(=C(N)C2(C#N)C#N)C#N)c3ccsc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A15 compound treatment 0.216 -2.19E-4 -0.01 0.19 -0.0107 -0.51 -0.3627 -0.7148 3209614 TimTec1_001071 CN1C2CCC1[C@@H]3[C@H](C(=C(N)C(C#N)(C#N)C3=C2)C#N)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A16 compound treatment 0.25 0.0338 0.85 0.214 0.0133 0.63 1.0474 0.9885 1128630 TimTec1_001072 COc1cc(OC)cc(c1)C2SC(=C(C#N)C(=C2C#N)N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A17 compound treatment 0.216 -2.19E-4 -0.01 0.21 0.00927 0.44 0.3058 0.6981 3083068 TimTec1_001073 COC(=O)C1=C(N)OC2=C(CCCC2=O)C1c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A18 compound treatment 0.213 -0.00322 -0.08 0.19 -0.0107 -0.51 -0.4163 -0.8102 3209615 TimTec1_001074 Clc1cccc(c1)C(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A19 compound treatment 0.242 0.0258 0.65 0.218 0.0173 0.82 1.0381 0.9938 1165075 TimTec1_001075 CCOC(=O)C1=C(S)N(C#N)C(=O)C(C#N)C21CCNCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A20 compound treatment 0.222 0.00578 0.15 0.197 -0.00373 -0.18 -0.0214 -0.0936 3083071 TimTec1_001076 CC(NC(=O)c1ccc(cc1)C(C)(C)C)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A21 compound treatment 0.223 0.00678 0.17 0.188 -0.0127 -0.6 -0.3044 -0.4864 1594569 TimTec1_001077 CCOC(=O)C1=C(N)OC(=C(C#N)C1c2ccccc2)c3cccc(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A22 compound treatment 0.235 0.0188 0.47 0.212 0.0113 0.53 0.7124 0.9984 1190176 TimTec1_001078 CCOC(=O)C1CCCn2c1nc3sc4CCCCc4c3c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A23 mock treatment 0.25 0.0338 0.85 0.209 0.00827 0.39 0.8803 0.9372 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 A24 mock treatment 0.238 0.0218 0.55 0.238 0.0373 1.76 1.6351 0.8859 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B01 compound treatment 0.564 0.348 8.79 0.257 0.0563 2.66 8.0984 0.8816 3209616 TimTec1_001079 O=c1oc(nc2scc(c3ccccc3)c12)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B02 compound treatment 0.298 0.0818 2.07 0.251 0.0503 2.38 3.1423 0.9976 1252791 TimTec1_001080 CC1(C)CC(=O)C2=C(C1)Nc3ccccc3N(C2c4ccco4)C(=S)Nc5cccc(Cl)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B03 compound treatment 0.215 -0.00122 -0.03 0.208 0.00727 0.34 0.2211 0.6411 3083074 TimTec1_001081 CCC(C)NC(=O)CSc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B04 compound treatment 0.208 -0.00822 -0.21 0.21 0.00927 0.44 0.1628 0.3358 3083076 TimTec1_001082 O=C(CCCCn1cnc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B05 compound treatment 0.216 -2.19E-4 -0.01 0.196 -0.00473 -0.22 -0.1621 -0.7244 1133090 TimTec1_001083 C1CC2=C(Nc3ncnn3C2c4ccccc4)c5ccccc5C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B06 compound treatment 0.206 -0.0102 -0.26 0.199 -0.00173 -0.08 -0.2406 -0.8878 1354657 TimTec1_001084 CC1CN(C)C(C(C)C21NC(=O)NC2=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B07 compound treatment 0.23 0.0138 0.35 0.203 0.00227 0.11 0.3221 0.8837 3083078 TimTec1_001085 Clc1cnn(Cc2ccccc2)c(=S)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B08 compound treatment 0.214 -0.00222 -0.06 0.195 -0.00573 -0.27 -0.2313 -0.8357 3209617 TimTec1_001086 OC(=O)[C@H]1NC(=O)C1Cc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B09 compound treatment 0.251 0.0348 0.88 0.241 0.0403 1.9 1.9678 0.9385 1612069 TimTec1_001087 Nc1sc2CCCc2c1C(=O)Nc3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B10 compound treatment 0.231 0.0148 0.37 0.22 0.0193 0.91 0.9083 0.9226 3083081 TimTec1_001088 CC/1=NN(C(=O)\C1=C\2/C(=O)Nc3ccccc23)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B11 compound treatment 0.22 0.00378 0.1 0.198 -0.00273 -0.13 -0.0238 -0.1479 1674088 TimTec1_001089 Nn1c(nc2ccccc2c1=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B12 compound treatment 0.215 -0.00122 -0.03 0.196 -0.00473 -0.22 -0.18 -0.797 1517968 TimTec1_001090 O=C(N1CCc2ccccc12)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B13 compound treatment 0.248 0.0318 0.8 0.239 0.0383 1.81 1.8473 0.9333 1537974 TimTec1_001091 Nc1sc2CCCCCc2c1C(=O)Nc3cccc(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B14 compound treatment 0.211 -0.00522 -0.13 0.205 0.00427 0.2 0.0493 0.2046 3083084 TimTec1_001092 CCCNC(=O)Cn1nc(cc1C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B15 compound treatment 0.205 -0.0112 -0.28 0.187 -0.0137 -0.65 -0.6596 -0.9311 3209740 TimTec1_001093 Cc1cc(Br)c(NC(=O)C2C(C)(C)C2(C)C)c(Br)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B16 compound treatment 0.208 -0.00822 -0.21 0.202 0.00127 0.06 -0.1046 -0.4837 1410434 TimTec1_001094 CC(C)(C)c1nc2ccccc2c(=O)n1c3ccc(F)cc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B17 compound treatment 0.213 -0.00322 -0.08 0.196 -0.00473 -0.22 -0.2158 -0.9062 3083156 TimTec1_001095 CCOC(=O)c1ccc(/N=C/c2ccc(CC)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B18 compound treatment 0.224 0.00778 0.2 0.189 -0.0117 -0.55 -0.2531 -0.4301 1578203 TimTec1_001096 Fc1ccc(NC(=O)CCC(=O)N(Cc2ccccc2)Cc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B19 compound treatment 0.217 7.81E-4 0.02 0.205 0.00427 0.2 0.1566 0.7727 3083160 TimTec1_001097 CC(=O)Nc1nonc1/N=C\c2ccc(F)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B20 compound treatment 0.205 -0.0112 -0.28 0.189 -0.0117 -0.55 -0.5928 -0.9515 1344731 TimTec1_001098 Fc1ccc(CNC(=O)c2ccccc2C(=O)Cc3ccccc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B21 compound treatment 0.22 0.00378 0.1 0.198 -0.00273 -0.13 -0.0238 -0.1479 1376655 TimTec1_001099 COc1cc(SC)ccc1C(=O)NC2CC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B22 compound treatment 0.261 0.0448 1.13 0.207 0.00627 0.3 1.0101 0.8631 3209741 TimTec1_001100 Oc1ccc(cc1)C(=O)N2Cc3ccccc3N=C2S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B23 mock treatment 0.213 -0.00322 -0.08 0.194 -0.00673 -0.32 -0.2826 -0.8602 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 B24 mock treatment 0.23 0.0138 0.35 0.245 0.0443 2.09 1.7261 0.8136 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C01 compound treatment 0.24 0.0238 0.6 0.218 0.0173 0.82 1.0023 0.9887 3209742 TimTec1_001101 Cc1cccc(NC(=O)CSc2nsc(SCC(=O)Nc3cccc(C)c3)c2C#N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C02 compound treatment 0.252 0.0358 0.9 0.239 0.0383 1.81 1.9188 0.9487 3083163 TimTec1_001102 CCN(CC)c1cc(nc(SCC(=O)c2cccs2)c1C#N)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C03 compound treatment 0.197 -0.0192 -0.49 0.168 -0.0327 -1.55 -1.4378 -0.8865 3083164 TimTec1_001103 N=c1sc2ccccc2n1C(=O)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C04 compound treatment 0.258 0.0418 1.06 0.239 0.0383 1.81 2.0261 0.9672 3209743 TimTec1_001104 COc1cccc(c1)[C@@H]2[C@H](N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)c5ccc(OC)c(F)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C05 compound treatment 0.297 0.0808 2.04 0.319 0.118 5.59 5.3975 0.9068 1213390 TimTec1_001105 O=C(CSC1OC2C=CC=CC2=N1)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C06 compound treatment 0.222 0.00578 0.15 0.186 -0.0147 -0.7 -0.3891 -0.5468 3209744 TimTec1_001106 CC1CC(=O)C2=C(O1)OC(=C(C#N)C2c3ccccc3C(F)(F)F)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C07 compound treatment 0.193 -0.0232 -0.59 0.177 -0.0237 -1.12 -1.2084 -0.9543 1713226 TimTec1_001107 COc1cc2ccc(=O)oc2c(OC3OC(CO)C(O)C(O)C3O)c1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C08 compound treatment 0.21 -0.00622 -0.16 0.194 -0.00673 -0.32 -0.3363 -0.9471 3083167 TimTec1_001108 Cc1ccc(CSc2nc(ccc2C#N)C(=O)O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C09 compound treatment 0.23 0.0138 0.35 0.204 0.00327 0.15 0.3556 0.933 3209745 TimTec1_001109 COc1cc(cc(OC)c1OC)c2c(C#N)c(SCC#N)nc(N)c2C(=O)OC(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C10 compound treatment 0.21 -0.00622 -0.16 0.195 -0.00573 -0.27 -0.3028 -0.9665 3083169 TimTec1_001110 CCc1ccc(cc1)[C@@H]2[C@H]3CN(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C11 compound treatment 0.198 -0.0182 -0.46 0.188 -0.0127 -0.6 -0.7513 -0.9913 3209746 TimTec1_001111 Fc1cccc(CSC(=C(C#N)C#N)Nc2ccccc2Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C12 compound treatment 0.18 -0.0362 -0.92 0.161 -0.0397 -1.88 -1.9757 -0.9455 3209747 TimTec1_001112 COC(=O)C1=C(N)OC2=C(C1c3ccc(cc3)C(=O)OC)C(=O)CC(C)(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C13 compound treatment 0.206 -0.0102 -0.26 0.188 -0.0127 -0.6 -0.6083 -0.9287 1123898 TimTec1_001113 COC(=O)[C@@]1(C#N)C([C@@H](C#N)N2[C@@H]1C=Cc3ccccc23)c4cc(OC)cc(OC)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C14 compound treatment 0.217 7.81E-4 0.02 0.191 -0.00973 -0.46 -0.3114 -0.6761 1317642 TimTec1_001114 COc1ccc(cc1)c2cc(SCCN3CCOCC3)c(C#N)c(n2)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C15 compound treatment 0.204 -0.0122 -0.31 0.183 -0.0177 -0.84 -0.8112 -0.908 3083174 TimTec1_001115 CCOC(=O)C1=C(N)SC(=C(C#N)C1c2ccco2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C16 compound treatment 0.2 -0.0162 -0.41 0.186 -0.0147 -0.7 -0.7824 -0.9681 1197248 TimTec1_001116 Cc1cc2CC(=C(C#N)C(c3cccc(COc4ccccc4Cl)c3)c2c(=O)o1)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C17 compound treatment 0.219 0.00278 0.07 0.204 0.00327 0.15 0.1589 0.9366 3209748 TimTec1_001117 CCOC(=O)C1=C(OC(=C(C#N)C1c2ccc(cc2)c3ccccc3)N)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C18 compound treatment 0.201 -0.0152 -0.38 0.187 -0.0137 -0.65 -0.7311 -0.9688 3083176 TimTec1_001118 CC1CCN(CC1)C(=O)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C19 compound treatment 0.213 -0.00322 -0.08 0.202 0.00127 0.06 -0.0152 -0.1505 3209749 TimTec1_001119 CC1=C(C#N)C(C2=C(CC(CC2=O)c3ccc(Br)cc3)O1)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C20 compound treatment 0.199 -0.0172 -0.44 0.174 -0.0267 -1.26 -1.2015 -0.8989 3083178 TimTec1_001120 CC(=O)NC(c1ccccc1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C21 compound treatment 0.275 0.0588 1.49 0.248 0.0473 2.23 2.6309 0.9804 3209750 TimTec1_001121 COc1ccc(cc1OC)C(=O)COC2=C(C#N)C3(CCCC3)C(C#N)C(=S)N2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C22 compound treatment 0.201 -0.0152 -0.38 0.18 -0.0207 -0.98 -0.9651 -0.9166 3083180 TimTec1_001122 C1CCc2c(C1)sc3ncnc(Sc4ccccc4)c23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C23 mock treatment 0.198 -0.0182 -0.46 0.177 -0.0237 -1.12 -1.119 -0.9227 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 C24 mock treatment 0.215 -0.00122 -0.03 0.222 0.0213 1.01 0.6891 0.6851 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D01 compound treatment 0.206 -0.0102 -0.26 0.225 0.0243 1.15 0.6285 0.5345 1699716 TimTec1_001123 CCc1nc2sc(C)c(C)c2c(=O)n1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D02 compound treatment 0.218 0.00178 0.05 0.187 -0.0137 -0.65 -0.4272 -0.6565 3209751 TimTec1_001124 CC1(C)C(C(=O)NN2C(=O)c3ccccc3C2=O)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D03 compound treatment 0.216 -2.19E-4 -0.01 0.179 -0.0217 -1.03 -0.7304 -0.7109 3082090 TimTec1_001125 CC(C)(C)NC(=O)CSc1ccc(Cl)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D04 compound treatment 0.209 -0.00722 -0.18 0.197 -0.00373 -0.18 -0.2538 -0.9999 1162107 TimTec1_001126 CC(C)N1CCC2(CC1)C(=C(O)NC3=C2C(=O)CC(C)(C)C3)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D05 compound treatment 0.204 -0.0122 -0.31 0.186 -0.0147 -0.7 -0.7109 -0.9331 3209752 TimTec1_001127 COc1ccc(cc1)N2Cc3ccccc3C4(CCOCC4)C2=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D06 compound treatment 0.241 0.0248 0.63 0.219 0.0183 0.86 1.0536 0.9876 3209753 TimTec1_001128 COc1ccc(/N=C(\C)/c2c([nH]n(c3nc4ccccc4s3)c2=O)C(F)(F)F)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D07 compound treatment 0.204 -0.0122 -0.31 0.182 -0.0187 -0.89 -0.8446 -0.9006 1727579 TimTec1_001129 Clc1c(NCC2CCCO2)cnn(Cc3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D08 compound treatment 0.23 0.0138 0.35 0.22 0.0193 0.91 0.8904 0.9131 3082095 TimTec1_001130 Cc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D09 compound treatment 0.246 0.0298 0.75 0.226 0.0253 1.19 1.377 0.9753 1199669 TimTec1_001131 CCOc1ccc(NC(=O)c2c(N)sc3CCCc23)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D10 compound treatment 0.242 0.0258 0.65 0.214 0.0133 0.63 0.9044 0.9998 1714748 TimTec1_001132 NC(=O)CSc1nc2CC3=C(CCC3)c2c(=O)n1c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D11 compound treatment 0.211 -0.00522 -0.13 0.206 0.00527 0.25 0.0828 0.2937 1348333 TimTec1_001133 O=c1oc(nc2ccccc12)c3ccccn3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D12 compound treatment 0.191 -0.0252 -0.64 0.169 -0.0317 -1.5 -1.5116 -0.9274 1118692 TimTec1_001134 O=C(N1CCCc2ccccc12)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D13 compound treatment 0.213 -0.00322 -0.08 0.197 -0.00373 -0.18 -0.1823 -0.9382 1352264 TimTec1_001135 CN(C)C(=O)c1c(NC(=O)c2ccc(C)cc2)sc3CCCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D14 compound treatment 0.255 0.0388 0.98 0.208 0.00727 0.34 0.9362 0.9011 3209754 TimTec1_001136 CCc1c(C)sc(NC(=O)/C=C/c2ccc(F)cc2)c1C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D15 compound treatment 0.206 -0.0102 -0.26 0.198 -0.00273 -0.13 -0.2741 -0.9487 3082099 TimTec1_001137 C=CC[n+]1ccc2ccccc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D16 compound treatment 0.254 0.0378 0.96 0.233 0.0323 1.53 1.754 0.9746 3209755 TimTec1_001138 FC(F)(F)c1cccc(c1)C(=O)Oc2ccc(cc2)C3SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D17 compound treatment 0.239 0.0228 0.58 0.227 0.0263 1.24 1.2853 0.939 3082101 TimTec1_001139 CCOc1ccc2ccccc2c1/C=N/c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D18 compound treatment 0.223 0.00678 0.17 0.187 -0.0137 -0.65 -0.3378 -0.5031 1260565 TimTec1_001140 Clc1ccc(NC(=O)CN2CCCc3ccccc23)cc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D19 compound treatment 0.202 -0.0142 -0.36 0.185 -0.0157 -0.74 -0.7801 -0.9444 1408681 TimTec1_001141 NNC(=O)c1cccc(Cn2cccn2)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D20 compound treatment 0.286 0.0698 1.76 0.226 0.0253 1.19 2.0921 0.982 3209756 TimTec1_001142 CC(C)Cn1c(=O)c2ccccc2[nH]c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D21 compound treatment 0.209 -0.00722 -0.18 0.184 -0.0167 -0.79 -0.6884 -0.848 1521586 TimTec1_001143 Cc1ccccc1OCc2nnc(SCC(=O)N)n2C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D22 compound treatment 0.211 -0.00522 -0.13 0.189 -0.0117 -0.55 -0.4855 -0.8516 3209757 TimTec1_001144 COc1ccc(/C=N/C2=NNC(=O)C(CC(=O)O)S2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D23 mock treatment 0.21 -0.00622 -0.16 0.192 -0.00873 -0.41 -0.4031 -0.9125 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 D24 mock treatment 0.211 -0.00522 -0.13 0.216 0.0153 0.72 0.417 0.5684 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E01 compound treatment 0.227 0.0108 0.27 0.238 0.0373 1.76 1.4385 0.8069 1632993 TimTec1_001145 NC(=O)c1cnn2c(N)c(C#N)cnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E02 compound treatment 0.212 -0.00422 -0.11 0.185 -0.0157 -0.74 -0.6013 -0.8003 1454243 TimTec1_001146 CC(C)OC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(cc2)C(C)C)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E03 compound treatment 0.22 0.00378 0.1 0.203 0.00227 0.11 0.1434 0.9984 3082105 TimTec1_001147 COc1cc(/C=N\C2=NN(CC2)c3ccccc3)ccc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E04 compound treatment 0.251 0.0348 0.88 0.23 0.0293 1.38 1.6001 0.9761 3209876 TimTec1_001148 C[C@@H]1[C@H](N2C=Cc3ccccc3[C@@H]2C1(C#N)C#N)c4ccc(F)c(Br)c4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E05 compound treatment 0.204 -0.0122 -0.31 0.194 -0.00673 -0.32 -0.4435 -0.9999 1448274 TimTec1_001149 Cc1ccc2cccc(SC(=O)NCC3CCCO3)c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E06 compound treatment 0.173 -0.0432 -1.09 0.163 -0.0377 -1.78 -2.034 -0.9723 3082108 TimTec1_001150 NC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E07 compound treatment 0.207 -0.00922 -0.23 0.189 -0.0117 -0.55 -0.557 -0.9258 1046360 TimTec1_001151 CC(=O)OCC1OC(C(OC(=O)C)C1OC(=O)C)n2ccc(=O)[nH]c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E08 compound treatment 0.212 -0.00422 -0.11 0.205 0.00427 0.2 0.0672 0.2945 1129068 TimTec1_001152 CN1CCc2c(nc(OCc3ccccc3Br)c(C#N)c2C1)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E09 compound treatment 0.262 0.0458 1.16 0.236 0.0353 1.67 1.9973 0.9841 3082110 TimTec1_001153 CSc1nc(SCC(=O)c2ccc3OCOc3c2)nc(N)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E10 compound treatment 0.214 -0.00222 -0.06 0.201 2.67E-4 0.01 -0.0308 -0.5349 1730487 TimTec1_001154 Cc1nc(C(=O)N)c(NCC=C)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E11 compound treatment 0.22 0.00378 0.1 0.21 0.00927 0.44 0.3774 0.8416 1334043 TimTec1_001155 COc1cc2CCN(Cc2cc1OC)C(=O)Cn3c(C)cc(C)c(C#N)c3=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E12 compound treatment 0.143 -0.0732 -1.85 0.139 -0.0617 -2.92 -3.3726 -0.9759 1513685 TimTec1_001156 O=C(c1ccccc1)[C@@]2(C[C@@H](C#N)N3[C@@H]2C=Cc4ccccc34)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E13 compound treatment 0.214 -0.00222 -0.06 0.209 0.00827 0.39 0.2367 0.5995 1696559 TimTec1_001157 CCN(CC)c1c(C#N)c(SCC(=O)c2cccs2)cc3CCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E14 compound treatment 0.194 -0.0222 -0.56 0.181 -0.0197 -0.93 -1.0569 -0.9705 3209877 TimTec1_001158 CCOC(=O)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3cccc(c3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E15 compound treatment 0.216 -2.19E-4 -0.01 0.226 0.0253 1.19 0.8407 0.7038 1628055 TimTec1_001159 OC(=O)c1ccc(cc1)c2cc(c3cccs3)c(C#N)c(SCc4cccs4)n2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E16 compound treatment 0.226 0.00978 0.25 0.217 0.0163 0.77 0.7186 0.8896 1516512 TimTec1_001160 CC1=C(C(C(=C(S)S1)C#N)c2ccc[nH]2)C(=O)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E17 compound treatment 0.239 0.0228 0.58 0.244 0.0433 2.05 1.8536 0.8723 1382001 TimTec1_001161 COc1cc(OC)cc(c1)C2C(=C(N)Nc3oc(C)nc23)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E18 compound treatment 0.208 -0.00822 -0.21 0.188 -0.0127 -0.6 -0.5726 -0.8991 3082493 TimTec1_001162 CC(C)(C)c1ccc(cc1)C(=O)N2CCCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E19 compound treatment 0.208 -0.00822 -0.21 0.186 -0.0147 -0.7 -0.6394 -0.8797 3082494 TimTec1_001163 FC(F)(F)c1cc(c2cccs2)c(C#N)c(S)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E20 compound treatment 0.204 -0.0122 -0.31 0.181 -0.0197 -0.93 -0.8781 -0.8935 3209878 TimTec1_001164 CC1(C)C(C(=O)Nc2ccccc2C(F)(F)F)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E21 compound treatment 0.212 -0.00422 -0.11 0.184 -0.0167 -0.79 -0.6348 -0.7953 3209879 TimTec1_001165 CC(C)N1C/C(=C\c2ccccc2)/C(=O)\C(=C/c3ccccc3)\C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E22 compound treatment 0.207 -0.00922 -0.23 0.171 -0.0297 -1.41 -1.1587 -0.8133 1473801 TimTec1_001166 CCOC(=O)c1c(N)sc2c(OCC)c(Br)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E23 mock treatment 0.203 -0.0132 -0.33 0.184 -0.0167 -0.79 -0.7957 -0.9266 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 E24 mock treatment 0.219 0.00278 0.07 0.212 0.0113 0.53 0.4263 0.7936 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F01 compound treatment 0.229 0.0128 0.32 0.228 0.0273 1.29 1.1399 0.8578 1148234 TimTec1_001167 Cc1sc(NC(=O)c2ccccc2)c(C(=O)N3CCCCC3)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F02 compound treatment 0.213 -0.00322 -0.08 0.178 -0.0227 -1.07 -0.8175 -0.7585 3082495 TimTec1_001168 NCc1c[nH]nc1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F03 compound treatment 0.304 0.0878 2.22 0.243 0.0423 2.0 2.9822 0.9986 3082496 TimTec1_001169 CCCCC(=O)c1ccc(C)[nH]c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F04 compound treatment 0.215 -0.00122 -0.03 0.195 -0.00573 -0.27 -0.2134 -0.7825 3209880 TimTec1_001170 FC(F)(F)c1cc([nH]c(=S)c1C#N)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F05 compound treatment 0.206 -0.0102 -0.26 0.199 -0.00173 -0.08 -0.2406 -0.8878 1552345 TimTec1_001171 OC1CS(=O)(=O)CC1NCc2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F06 compound treatment 0.213 -0.00322 -0.08 0.196 -0.00473 -0.22 -0.2158 -0.9062 3209881 TimTec1_001172 Cn1ncc(Br)c1c2nc3ccccc3[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F07 compound treatment 0.207 -0.00922 -0.23 0.204 0.00327 0.15 -0.0556 -0.1989 1231705 TimTec1_001173 Clc1c(NCCc2ccccc2)cnn(c3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F08 compound treatment 0.262 0.0458 1.16 0.237 0.0363 1.71 2.0308 0.9817 3082497 TimTec1_001174 COc1ccc(cc1)C2=NNC(=S)C3=CNc4ccccc4N23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F09 compound treatment 0.23 0.0138 0.35 0.208 0.00727 0.34 0.4893 1.0 1268647 TimTec1_001175 O=C(Nc1ccccc1)c2c(NC(=O)c3ccccc3)sc4CCCCc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F10 compound treatment 0.217 7.81E-4 0.02 0.206 0.00527 0.25 0.19 0.7608 1547144 TimTec1_001176 CC(NC(=O)CSc1nc2CC3=C(CCCC3)c2c(=O)n1C)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F11 compound treatment 0.234 0.0178 0.45 0.221 0.0203 0.96 0.9953 0.9405 1204419 TimTec1_001177 CC1CCc2c(C(=O)Nc3ccc(Cl)cc3)c(N)sc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F12 compound treatment 0.194 -0.0222 -0.56 0.189 -0.0117 -0.55 -0.7894 -1.0 1256297 TimTec1_001178 C(Cc1ccco1)C2NCCn3cccc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F13 compound treatment 0.213 -0.00322 -0.08 0.184 -0.0167 -0.79 -0.6169 -0.7758 1201070 TimTec1_001179 CCOC(=O)c1c(NC(=O)C)sc2CCCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F14 compound treatment 0.229 0.0128 0.32 0.215 0.0143 0.67 0.7054 0.9432 1590373 TimTec1_001180 CC(NC(=O)CC(c1ccccc1)c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F15 compound treatment 0.207 -0.00922 -0.23 0.193 -0.00773 -0.37 -0.4233 -0.9764 1021946 TimTec1_001181 OC(=O)C1CCCN1C(=O)OCc2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F16 compound treatment 0.204 -0.0122 -0.31 0.19 -0.0107 -0.51 -0.5772 -0.9717 3209882 TimTec1_001182 CCOc1ccc(cc1)N2C(=O)CCC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F17 compound treatment 0.206 -0.0102 -0.26 0.169 -0.0317 -1.5 -1.2434 -0.8169 3209883 TimTec1_001183 CCn1c2C(=O)CCCc2c3cc(Br)ccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F18 compound treatment 0.207 -0.00922 -0.23 0.199 -0.00173 -0.08 -0.2228 -0.9016 1674582 TimTec1_001184 OCCN(CC(=O)Nc1ccc(F)cc1)C(=O)c2ccc(Cl)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F19 compound treatment 0.227 0.0108 0.27 0.221 0.0203 0.96 0.8702 0.8736 1384058 TimTec1_001185 Cc1ccc2oc3nc(N)c(cc3c(=O)c2c1)c4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F20 compound treatment 0.208 -0.00822 -0.21 0.176 -0.0247 -1.17 -0.9737 -0.8199 1143739 TimTec1_001186 CC(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nc3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F21 compound treatment 0.22 0.00378 0.1 0.205 0.00427 0.2 0.2102 0.9418 1602491 TimTec1_001187 COC(=O)c1ccc(NC(=O)CSC(=S)N2CCOCC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F22 compound treatment 0.215 -0.00122 -0.03 0.194 -0.00673 -0.32 -0.2469 -0.7719 3082498 TimTec1_001188 Brc1ccc(cc1)C(=O)CN2CCCC2=N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F23 mock treatment 0.205 -0.0112 -0.28 0.196 -0.00473 -0.22 -0.3588 -0.9931 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 F24 mock treatment 0.222 0.00578 0.15 0.215 0.0143 0.67 0.5803 0.8408 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G01 compound treatment 0.212 -0.00422 -0.11 0.21 0.00927 0.44 0.2343 0.5198 1278450 TimTec1_001189 CCOC(=O)c1cnn2c(N)c(C#N)cnc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G02 compound treatment 0.224 0.00778 0.2 0.18 -0.0207 -0.98 -0.5539 -0.5541 1287956 TimTec1_001190 NC1=C(C#N)C(c2ccccc2Cl)c3c(S1)oc(cc3=O)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G03 compound treatment 0.183 -0.0332 -0.84 0.175 -0.0257 -1.22 -1.4541 -0.9836 1053983 TimTec1_001191 COC(=O)C1CNc2ccccc2C1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G04 compound treatment 0.213 -0.00322 -0.08 0.195 -0.00573 -0.27 -0.2492 -0.8806 3082499 TimTec1_001192 COC(=O)C1=C(N)OC(=C(C#N)C1c2ccncc2)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G05 compound treatment 0.202 -0.0142 -0.36 0.166 -0.0347 -1.64 -1.4152 -0.842 3209884 TimTec1_001193 CC1=CC(C)(C)CC(=S)N1c2cccc(F)c2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G06 compound treatment 0.171 -0.0452 -1.14 0.249 0.0483 2.28 0.805 0.3154 3082500 TimTec1_001194 NC1=C(C#N)C(=C(C#N)C(S1)c2cccs2)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G07 compound treatment 0.197 -0.0192 -0.49 0.168 -0.0327 -1.55 -1.4378 -0.8865 3209885 TimTec1_001195 O=C1CNC(=S)N1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G08 compound treatment 0.208 -0.00822 -0.21 0.189 -0.0117 -0.55 -0.5391 -0.9102 1277858 TimTec1_001196 Cc1c2cc(sc2nc3c(O)cc(=O)[nH]c13)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G09 compound treatment 0.212 -0.00422 -0.11 0.193 -0.00773 -0.37 -0.3339 -0.8769 1296353 TimTec1_001197 CCOC(=O)c1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccncc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G10 compound treatment 0.288 0.0718 1.81 0.246 0.0453 2.14 2.7964 0.9966 3209886 TimTec1_001198 OC(=O)c1c(SC(C#N)c2ccc(Cl)cc2)nc(cc1c3ccccc3)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G11 compound treatment 0.224 0.00778 0.2 0.218 0.0173 0.82 0.7163 0.8531 1298662 TimTec1_001199 COC(=O)C1=C(C)NC(=C(C#N)C1c2ccc3OCCOc3c2)SCC(=O)c4cccs4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G12 compound treatment 0.202 -0.0142 -0.36 0.208 0.00727 0.34 -0.0113 -0.0227 1652210 TimTec1_001200 COC(=O)C1=C(N)OC(=C(C1c2ccc(OC)c(OC)c2)C(=O)OC)CC#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G13 compound treatment 0.187 -0.0292 -0.74 0.189 -0.0117 -0.55 -0.9146 -0.99 1672888 TimTec1_001201 Oc1cc(=O)c2sc3nc(c4cccnc4)c5CCCCc5c3c2[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G14 compound treatment 0.21 -0.00622 -0.16 0.221 0.0203 0.96 0.5663 0.5833 1564023 TimTec1_001202 CC(C)c1ccc(cc1)C2C3CN(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G15 compound treatment 0.184 -0.0322 -0.81 0.171 -0.0297 -1.41 -1.5699 -0.9663 3210009 TimTec1_001203 COC(=O)C1=CN2[C@@H](C#N)[C@H](c3cccnc3)C(C2C=C1)(C(=O)OC)C(=O)OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G16 compound treatment 0.206 -0.0102 -0.26 0.193 -0.00773 -0.37 -0.4412 -0.9856 1397215 TimTec1_001204 CCNC(=O)c1sc(C)nc1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G17 compound treatment 0.216 -2.19E-4 -0.01 0.19 -0.0107 -0.51 -0.3627 -0.7148 3082503 TimTec1_001205 CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G18 compound treatment 0.202 -0.0142 -0.36 0.197 -0.00373 -0.18 -0.379 -0.9464 1115621 TimTec1_001206 CC(=O)Nc1nc2ccccc2s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G19 compound treatment 0.237 0.0208 0.53 0.218 0.0173 0.82 0.9487 0.9773 3210010 TimTec1_001207 NC1=C(C#N)C(c2ccc(Br)cc2)c3c(N1)c4ccccc4oc3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G20 compound treatment 0.203 -0.0132 -0.33 0.185 -0.0157 -0.74 -0.7622 -0.9348 1129886 TimTec1_001208 CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G21 compound treatment 0.197 -0.0192 -0.49 0.205 0.00427 0.2 -0.201 -0.382 1646804 TimTec1_001209 CC1=CC(=C(C#N)C(=S)C1CC(=O)c2cccs2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G22 compound treatment 0.21 -0.00622 -0.16 0.201 2.67E-4 0.01 -0.1023 -0.6483 1362352 TimTec1_001210 Cc1ccc(cc1)S(=O)(=O)N(CCO)c2cc3CCCCc3s2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G23 mock treatment 0.206 -0.0102 -0.26 0.19 -0.0107 -0.51 -0.5415 -0.951 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 G24 mock treatment 0.212 -0.00422 -0.11 0.193 -0.00773 -0.37 -0.3339 -0.8769 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H01 compound treatment 0.245 0.0288 0.73 0.21 0.00927 0.44 0.8243 0.9705 1120313 TimTec1_001211 Cn1c2C(=O)CCCCc2c3cc(ccc13)C4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H02 compound treatment 0.304 0.0878 2.22 0.224 0.0233 1.1 2.3471 0.9476 3082508 TimTec1_001212 CC/1=NN(C(=O)\C1=C/c2c[nH]nc2c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H03 compound treatment 0.204 -0.0122 -0.31 0.186 -0.0147 -0.7 -0.7109 -0.9331 1013623 TimTec1_001213 NC(=O)c1nnn(Cc2ccccc2)c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H04 compound treatment 0.2 -0.0162 -0.41 0.183 -0.0177 -0.84 -0.8827 -0.9459 3210011 TimTec1_001214 FC(F)(F)c1cc(oc(=S)c1C#N)c2cccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H05 compound treatment 0.201 -0.0152 -0.38 0.179 -0.0217 -1.03 -0.9986 -0.9102 1733044 TimTec1_001215 NC(=O)c1ccc(nc1)N2CCN(CC2)C(c3ccccc3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H06 compound treatment 0.233 0.0168 0.42 0.197 -0.00373 -0.18 0.1752 0.3813 1733896 TimTec1_001216 O=C(NCCC(c1ccccc1)c2ccccc2)c3cc4ccccc4c(=O)o3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H07 compound treatment 0.202 -0.0142 -0.36 0.182 -0.0187 -0.89 -0.8804 -0.9211 1785401 TimTec1_001217 Clc1c(NCC2CCCO2)cn[nH]c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H08 compound treatment 0.188 -0.0282 -0.71 0.176 -0.0247 -1.17 -1.3313 -0.9719 3210012 TimTec1_001218 Cc1cc(C)c(C(=O)N2Cc3ccccc3N=C2S)c(C)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H09 compound treatment 0.201 -0.0152 -0.38 0.192 -0.00873 -0.41 -0.564 -0.9994 1181388 TimTec1_001219 O=C(Nc1ccccc1)C(=C2CCCC2)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H10 compound treatment 0.206 -0.0102 -0.26 0.184 -0.0167 -0.79 -0.742 -0.8917 1174029 TimTec1_001220 C(N1CCN(Cc2ccccc2)C1c3ccco3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H11 compound treatment 0.179 -0.0372 -0.94 0.184 -0.0167 -0.79 -1.2247 -0.9963 1687568 TimTec1_001221 O=C(Nc1ccccc1C(=O)Nc2ccccc2)c3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H12 compound treatment 0.202 -0.0142 -0.36 0.182 -0.0187 -0.89 -0.8804 -0.9211 1393827 TimTec1_001222 CCc1ccc(cc1)C(=O)CC2OC(=O)c3c2ccc(OC)c3OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H13 compound treatment 0.202 -0.0142 -0.36 0.201 2.67E-4 0.01 -0.2453 -0.6819 1145002 TimTec1_001223 CCC(=O)Nc1sc2CCCCCc2c1C(=O)N3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H14 compound treatment 0.199 -0.0172 -0.44 0.21 0.00927 0.44 0.0019 0.0031 3210013 TimTec1_001224 Clc1ccc(SC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H15 compound treatment 0.197 -0.0192 -0.49 0.183 -0.0177 -0.84 -0.9364 -0.9664 1022241 TimTec1_001225 O=C1CCN(N1)c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H16 compound treatment 0.202 -0.0142 -0.36 0.194 -0.00673 -0.32 -0.4793 -0.9982 3082550 TimTec1_001226 CC(C)(C)c1ccc(cc1)N2C(=O)CCC2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H17 compound treatment 0.202 -0.0142 -0.36 0.187 -0.0137 -0.65 -0.7133 -0.9611 3210014 TimTec1_001227 N/N=C/1\CCCc2c1[nH]c3ccc(cc23)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H18 compound treatment 0.215 -0.00122 -0.03 0.238 0.0373 1.76 1.2239 0.6946 1154220 TimTec1_001228 Cc1n[nH]c2oc(=O)c(Cc3cccc(C)c3)c(C)c12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H19 compound treatment 0.216 -2.19E-4 -0.01 0.198 -0.00273 -0.13 -0.0953 -0.7367 1503917 TimTec1_001229 Clc1ccc(cc1)C(=O)c2oc3ccccc3c2c4cnn(c4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H20 compound treatment 0.259 0.0428 1.08 0.187 -0.0137 -0.65 0.3058 0.2424 1445779 TimTec1_001230 Fc1ccc(CSc2nc3ccccc3c(=O)n2c4ccccc4)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H21 compound treatment 0.21 -0.00622 -0.16 0.182 -0.0187 -0.89 -0.7374 -0.8198 1530713 TimTec1_001231 O=C(NCCc1ccc(cc1)S(=O)(=O)N2CCCC2)c3cccc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H22 compound treatment 0.227 0.0108 0.27 0.187 -0.0137 -0.65 -0.2663 -0.3782 3082554 TimTec1_001232 FC(F)(F)C1=Nc2ccccc2N(C1)c3ccc(Cl)c(Cl)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H23 mock treatment 0.205 -0.0112 -0.28 0.176 -0.0247 -1.17 -1.0273 -0.8539 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 H24 mock treatment 0.212 -0.00422 -0.11 0.211 0.0103 0.49 0.2678 0.5388 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I01 compound treatment 0.223 0.00678 0.17 0.225 0.0243 1.15 0.9324 0.8039 1641212 TimTec1_001233 Cc1cc(C)c(C#N)c(SCC(=O)N2CCCCC2)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I02 compound treatment 0.214 -0.00222 -0.06 0.182 -0.0187 -0.89 -0.6659 -0.7504 1202800 TimTec1_001234 CC1=C(C#N)C(C(=C(N)O1)C(=O)OCc2ccccc2)c3cc(F)ccc3F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I03 compound treatment 0.235 0.0188 0.47 0.2 -7.33E-4 -0.03 0.3113 0.6537 1249954 TimTec1_001235 CC(C)c1ccc(C)cc1OCc2ccc(N)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I04 compound treatment 0.207 -0.00922 -0.23 0.19 -0.0107 -0.51 -0.5236 -0.9377 3210015 TimTec1_001236 COc1cc(OCCN2CCOCC2)ccc1C3C(=C(N)Oc4[nH]c(nc34)C(F)(F)F)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I05 compound treatment 0.199 -0.0172 -0.44 0.191 -0.00973 -0.46 -0.6332 -0.9996 3082557 TimTec1_001237 CC(C)c1ccc(cc1)N2C(=CC(C)(C)NC2=S)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I06 compound treatment 0.214 -0.00222 -0.06 0.196 -0.00473 -0.22 -0.1979 -0.8578 1171191 TimTec1_001238 CCCc1n[nH]c2N(C(=C(C#N)C(c3c(C)onc3Cl)c12)N)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I07 compound treatment 0.203 -0.0132 -0.33 0.186 -0.0147 -0.7 -0.7288 -0.9434 1003607 TimTec1_001239 OC(=O)c1cc(nc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I08 compound treatment 0.213 -0.00322 -0.08 0.202 0.00127 0.06 -0.0152 -0.1505 1696034 TimTec1_001240 CC(C)OC(=O)c1cc(N)c2c(c(sc2n1)c3cccs3)c4ccc(F)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I09 compound treatment 0.195 -0.0212 -0.54 0.179 -0.0217 -1.03 -1.1058 -0.9541 3082561 TimTec1_001241 NC(=O)COc1ccc(cc1)C2C(=C(N)Oc3[nH]c(nc23)c4ccccc4)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I10 compound treatment 0.339 0.123 3.1 0.327 0.126 5.97 6.4158 0.9536 1275672 TimTec1_001242 CC(C)(C)c1cc(c2cccs2)c(C#N)c(SCC(=O)Oc3ccccc3)n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I11 compound treatment 0.214 -0.00222 -0.06 0.185 -0.0157 -0.74 -0.5656 -0.7583 1564906 TimTec1_001243 COCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccccc3COc4ccc(Cl)cc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I12 compound treatment 0.201 -0.0152 -0.38 0.182 -0.0187 -0.89 -0.8983 -0.9303 1280361 TimTec1_001244 CC(C)(C)c1nc2C(C(=C(N)Nc2o1)C(=O)N)c3ccc(OCC#N)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I13 compound treatment 0.205 -0.0112 -0.28 0.203 0.00227 0.11 -0.1248 -0.4116 1705544 TimTec1_001245 CC(C)c1ccc(cc1)C2C(=C(N)Oc3[nH]c(C)nc23)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I14 compound treatment 0.22 0.00378 0.1 0.216 0.0153 0.72 0.5779 0.7938 1235982 TimTec1_001246 CC1=C(OC(=C(C#N)C1c2ccc(F)cc2)N)C(=O)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I15 compound treatment 0.203 -0.0132 -0.33 0.182 -0.0187 -0.89 -0.8625 -0.9112 1422848 TimTec1_001247 COC(=O)C1=C(C)Oc2oc(C)cc(=O)c2C1c3cccnc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I16 compound treatment 0.265 0.0488 1.23 0.232 0.0313 1.48 1.9173 0.996 1729172 TimTec1_001248 Nc1sc(NCC=C)c(C(=O)c2ccc(Br)s2)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I17 compound treatment 0.2 -0.0162 -0.41 0.201 2.67E-4 0.01 -0.281 -0.685 1693885 TimTec1_001249 CCCc1nc2C(C(=C(N)Oc2o1)C#N)c3cccc(O)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I18 compound treatment 0.216 -2.19E-4 -0.01 0.196 -0.00473 -0.22 -0.1621 -0.7244 1371394 TimTec1_001250 Clc1ccccc1C(=O)NC(c2ccccc2)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I19 compound treatment 0.278 0.0618 1.56 0.295 0.0943 4.46 4.2556 0.9012 3210016 TimTec1_001251 CC1=C(C#N)C(C2=C(O1)C(=O)CCC2)c3ccccc3C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I20 compound treatment 0.187 -0.0292 -0.74 0.175 -0.0257 -1.22 -1.3826 -0.9714 3082567 TimTec1_001252 CC1(C)C(C(=O)Nc2nccs2)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I21 compound treatment 0.329 0.113 2.85 0.252 0.0513 2.42 3.73 0.9967 3210017 TimTec1_001253 COCCC(=O)C1=CSC2=C(C1c3ccncc3)C(=O)CC(C)(C)C2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I22 compound treatment 0.21 -0.00622 -0.16 0.189 -0.0117 -0.55 -0.5034 -0.8731 3082601 TimTec1_001254 O=c1n2CCCc2nc3scc(c4ccccc4)c13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I23 mock treatment 0.202 -0.0142 -0.36 0.196 -0.00473 -0.22 -0.4124 -0.974 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 I24 mock treatment 0.212 -0.00422 -0.11 0.203 0.00227 0.11 3.0E-4 0.0023 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J01 compound treatment 0.214 -0.00222 -0.06 0.214 0.0133 0.63 0.4038 0.6413 1686618 TimTec1_001255 COC(=O)C1(CC2(CC3(CC(C1)(C(=O)OC)C2=O)C(=O)OC)C(=O)OC)C3=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J02 compound treatment 0.193 -0.0232 -0.59 0.215 0.0143 0.67 0.0618 0.0691 3210018 TimTec1_001256 CCOc1cc(/C=C\2/SC(=N)N(C2=O)c3nccs3)ccc1OCCN4CCOCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J03 compound treatment 0.188 -0.0282 -0.71 0.18 -0.0207 -0.98 -1.1975 -0.9878 1190635 TimTec1_001257 CC1OC(NC(=O)c2ccccc2F)C(NC(=O)c3ccccc3F)OC1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J04 compound treatment 0.251 0.0348 0.88 0.194 -0.00673 -0.32 0.3967 0.4242 1013629 TimTec1_001258 OC(=O)c1cc(Cc2ccc(O)c(c2)C(=O)O)ccc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J05 compound treatment 0.214 -0.00222 -0.06 0.202 0.00127 0.06 0.0027 0.0326 3082606 TimTec1_001259 Clc1ccc(OCCCC(=O)Nc2ccc3OCCOc3c2)c(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J06 compound treatment 0.202 -0.0142 -0.36 0.178 -0.0227 -1.07 -1.0141 -0.8949 3210135 TimTec1_001260 N/C(=N/C#N)/c1sc2nc3CCCCCc3cc2c1N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J07 compound treatment 0.196 -0.0202 -0.51 0.179 -0.0217 -1.03 -1.0879 -0.9481 3082608 TimTec1_001261 CN(C)CCNc1cn[nH]c(=O)c1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J08 compound treatment 0.202 -0.0142 -0.36 0.174 -0.0267 -1.26 -1.1478 -0.8736 3210136 TimTec1_001262 CS(=O)(=O)NCCOc1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J09 compound treatment 0.204 -0.0122 -0.31 0.184 -0.0167 -0.79 -0.7778 -0.9159 1582682 TimTec1_001263 OC(=O)c1ccccc1NC(=O)c2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J10 compound treatment 0.198 -0.0182 -0.46 0.18 -0.0207 -0.98 -1.0188 -0.9407 1203455 TimTec1_001264 Nc1ccc(cc1)C(=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J11 compound treatment 0.182 -0.0342 -0.87 0.18 -0.0207 -0.98 -1.3048 -0.9981 1327302 TimTec1_001265 Cc1ccccc1NC(=O)c2ccccc2NC(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J12 compound treatment 0.199 -0.0172 -0.44 0.177 -0.0237 -1.12 -1.1012 -0.915 1350742 TimTec1_001266 OC(=O)c1cc(C(=O)O)c2cccc(Cl)c2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J13 compound treatment 0.209 -0.00722 -0.18 0.188 -0.0127 -0.6 -0.5547 -0.8819 1127240 TimTec1_001267 CNC(=O)c1c(N)sc2CCCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J14 compound treatment 0.215 -0.00122 -0.03 0.197 -0.00373 -0.18 -0.1466 -0.8182 3210137 TimTec1_001268 CC(C)(C)c1ccc(cc1)C(=O)CC(N2CCCCC2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J15 compound treatment 0.194 -0.0222 -0.56 0.181 -0.0197 -0.93 -1.0569 -0.9705 1913738 TimTec1_001269 Oc1ccc(/C=N/c2ccccc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J16 compound treatment 0.248 0.0318 0.8 0.23 0.0293 1.38 1.5465 0.9666 1404011 TimTec1_001270 O=C(Cc1ccccc1)Oc2ccc(cc2)C3SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J17 compound treatment 0.138 -0.0782 -1.98 0.118 -0.0827 -3.91 -4.1639 -0.9501 1230646 TimTec1_001271 C1CCC(CC1)c2ccc3c(c2)c4CCCc5nccn3c45 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J18 compound treatment 0.24 0.0238 0.6 0.214 0.0133 0.63 0.8686 0.9998 3210138 TimTec1_001272 Clc1ccc(CSC2CC(=O)N(C2=O)c3ccc(Br)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J19 compound treatment 0.205 -0.0112 -0.28 0.176 -0.0247 -1.17 -1.0273 -0.8539 1613380 TimTec1_001273 CN1C(=O)COc2ccc(cc12)C(=O)c3ccccc3C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J20 compound treatment 0.21 -0.00622 -0.16 0.176 -0.0247 -1.17 -0.9379 -0.795 1384728 TimTec1_001274 COc1ccc(NCC(C#N)C(=O)NCc2ccc(Cl)cc2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J21 compound treatment 0.192 -0.0242 -0.61 0.166 -0.0347 -1.64 -1.594 -0.9096 3210139 TimTec1_001275 COc1ccc(CCNC(=N)Nc2nc(C)cc(C)n2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J22 compound treatment 0.227 0.0108 0.27 0.196 -0.00473 -0.22 0.0345 0.0979 3082616 TimTec1_001276 SC1=Nc2ccccc2CN1C(=O)c3ccc(Br)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J23 mock treatment 0.201 -0.0152 -0.38 0.175 -0.0257 -1.22 -1.1323 -0.8874 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 J24 mock treatment 0.209 -0.00722 -0.18 0.201 2.67E-4 0.01 -0.1201 -0.6567 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K01 compound treatment 0.214 -0.00222 -0.06 0.197 -0.00373 -0.18 -0.1645 -0.8881 3210140 TimTec1_001277 N=c1sc(C(=O)c2ccccc2)c3scc(c4ccccc4)n13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K02 compound treatment 0.207 -0.00922 -0.23 0.188 -0.0127 -0.6 -0.5905 -0.9147 1261528 TimTec1_001278 COc1cc(OC)cc(c1)C2C(=C(N)OC(=C2C#N)N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K03 compound treatment 0.204 -0.0122 -0.31 0.181 -0.0197 -0.93 -0.8781 -0.8935 1566998 TimTec1_001279 COc1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K04 compound treatment 0.212 -0.00422 -0.11 0.189 -0.0117 -0.55 -0.4676 -0.8279 1394262 TimTec1_001280 COC(=O)[C@H]1[C@H](c2ccccc2)[C@@](C#N)([C@@H]3C=CC(=C(C)N13)C(=O)OC)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K05 compound treatment 0.203 -0.0132 -0.33 0.194 -0.00673 -0.32 -0.4614 -0.9997 1004876 TimTec1_001281 OC(=O)c1cc(=O)cc(o1)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K06 compound treatment 0.208 -0.00822 -0.21 0.19 -0.0107 -0.51 -0.5057 -0.9223 3082619 TimTec1_001282 Cc1nc(/C=C(/N)\C#N)cn1c2ccccc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K07 compound treatment 0.203 -0.0132 -0.33 0.187 -0.0137 -0.65 -0.6954 -0.9523 1429878 TimTec1_001283 COc1ccc2CCC(CC3(O)C(=O)Nc4ccccc43)C(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K08 compound treatment 0.28 0.0638 1.61 0.21 0.00927 0.44 1.45 0.8677 1203304 TimTec1_001284 Cc1sc2nc(cc(N)c2c1C)C(=O)Oc3ccc(F)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K09 compound treatment 0.192 -0.0242 -0.61 0.217 0.0163 0.77 0.1108 0.1127 3210142 TimTec1_001285 NC(=S)/C(=C\Nc1ccccc1C#N)/C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K10 compound treatment 0.227 0.0108 0.27 0.219 0.0183 0.86 0.8033 0.8872 1195774 TimTec1_001286 CC(C)c1ccc(cc1)C2C(=C(Oc3[nH]c(C)nc23)C#N)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K11 compound treatment 0.207 -0.00922 -0.23 0.18 -0.0207 -0.98 -0.8579 -0.8515 1673016 TimTec1_001287 COc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3ccc(OC(C)C)c(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K12 compound treatment 0.203 -0.0132 -0.33 0.191 -0.00973 -0.46 -0.5617 -0.9877 1572307 TimTec1_001288 CCCN1CC=C2C(C#N)(C#N)C(=C(C#N)C(c3ccc(OCC(=O)N)cc3)C2(C)C1)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K13 compound treatment 0.203 -0.0132 -0.33 0.19 -0.0107 -0.51 -0.5951 -0.9795 1290293 TimTec1_001289 Cc1nc2c(OC(=C(C#N)C32CCC(CC3)c4ccccc4)N)[nH]1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K14 compound treatment 0.211 -0.00522 -0.13 0.197 -0.00373 -0.18 -0.2181 -0.9897 1495492 TimTec1_001290 CC(C)N1CC=C2C(C1)C(C(=C(N)C2(C#N)C#N)C#N)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K15 compound treatment 0.205 -0.0112 -0.28 0.188 -0.0127 -0.6 -0.6262 -0.9411 1213258 TimTec1_001291 CCOC(=O)C(C#N)C(c1[nH]c(C)nc1O)c2cccnc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K16 compound treatment 0.214 -0.00222 -0.06 0.164 -0.0367 -1.74 -1.2676 -0.7296 1320005 TimTec1_001292 CCCc1cc(ccc1OC(C)C)C2C(=C(N)Nc3oc(OC)nc23)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K17 compound treatment 0.211 -0.00522 -0.13 0.201 2.67E-4 0.01 -0.0844 -0.6366 1432035 TimTec1_001293 CC1(C)CC(=O)C2=C(C1)N(Cc3ccccc3)C(=C(C#N)C42CCOCC4)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K18 compound treatment 0.307 0.0908 2.3 0.254 0.0533 2.52 3.4035 0.9989 1488829 TimTec1_001294 Clc1cccc(c1)C(=O)N(Cc2ccccc2)Cc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K19 compound treatment 0.312 0.0958 2.42 0.274 0.0733 3.46 4.1614 0.9847 3210143 TimTec1_001295 Fc1ccc(cc1)C(=O)[C@@H]2[C@@H](C#N)[C@@](C#N)([C@@H]3N2C=Cc4ccccc34)C(=O)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K20 compound treatment 0.249 0.0328 0.83 0.221 0.0203 0.96 1.2635 0.9974 1628961 TimTec1_001296 CC1(C)C(C(=O)Nc2ccc(cc2)S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)C1(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K21 compound treatment 0.203 -0.0132 -0.33 0.181 -0.0197 -0.93 -0.896 -0.9042 1142263 TimTec1_001297 COC(=O)C1=C(C)SC(=C(C#N)C1c2ccc(OC(C)C)c(OC)c2)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K22 compound treatment 0.214 -0.00222 -0.06 0.178 -0.0227 -1.07 -0.7996 -0.743 1427516 TimTec1_001298 O=C(N1CN(Cc2c3CCCCc3sc12)C4CCCCC4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K23 mock treatment 0.2 -0.0162 -0.41 0.186 -0.0147 -0.7 -0.7824 -0.9681 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 K24 mock treatment 0.219 0.00278 0.07 0.209 0.00827 0.39 0.3261 0.8212 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L01 compound treatment 0.167 -0.0492 -1.24 0.152 -0.0487 -2.3 -2.5089 -0.9582 1725268 TimTec1_001299 CCc1cc2c(=O)c(coc2cc1OC(=O)C)c3ccn(n3)C(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L02 compound treatment 0.271 0.0548 1.39 0.23 0.0293 1.38 1.9577 1.0 3082669 TimTec1_001300 N=C1S/C(=C/c2ccco2)/C(=O)N1c3nccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L03 compound treatment 0.212 -0.00422 -0.11 0.182 -0.0187 -0.89 -0.7016 -0.7866 1704974 TimTec1_001301 COC1C(OC)N(CCN1S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c3ccc(C)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L04 compound treatment 0.209 -0.00722 -0.18 0.18 -0.0207 -0.98 -0.8221 -0.8246 1126229 TimTec1_001302 CC(C)(C)c1cc(O)cc(c1CN2CCN(CCN)CC2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L05 compound treatment 0.204 -0.0122 -0.31 0.17 -0.0307 -1.45 -1.2458 -0.8387 3210144 TimTec1_001303 O=C1CN2C(=C1c3nc4ccccc4c(=O)[nH]3)NC(=O)c5ccccc25 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L06 compound treatment 0.22 0.00378 0.1 0.196 -0.00473 -0.22 -0.0906 -0.3724 1508923 TimTec1_001304 CN1CCC2(CC1)C(=C(N)Oc3n[nH]c(C(=O)OC(C)(C)C)c32)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L07 compound treatment 0.237 0.0208 0.53 0.198 -0.00273 -0.13 0.2802 0.5178 1206601 TimTec1_001305 O=c1[nH]nc(c2ccccc2)c3ccccc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L08 compound treatment 0.198 -0.0182 -0.46 0.201 2.67E-4 0.01 -0.3168 -0.6875 3210145 TimTec1_001306 COC(=O)c1ccc2ccccc2n1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L09 compound treatment 0.217 7.81E-4 0.02 0.196 -0.00473 -0.22 -0.1443 -0.6422 1306892 TimTec1_001307 OC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc3CCCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L10 compound treatment 0.211 -0.00522 -0.13 0.202 0.00127 0.06 -0.051 -0.3517 1170047 TimTec1_001308 CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L11 compound treatment 0.21 -0.00622 -0.16 0.201 2.67E-4 0.01 -0.1023 -0.6483 1153508 TimTec1_001309 CCc1nc2ccccc2c(=O)n1c3ccc(OC)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L12 compound treatment 0.203 -0.0132 -0.33 0.19 -0.0107 -0.51 -0.5951 -0.9795 1500311 TimTec1_001310 OC(=O)c1cc(O)nc2c(Cl)cccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L13 compound treatment 0.212 -0.00422 -0.11 0.233 0.0323 1.53 1.0032 0.6561 1714700 TimTec1_001311 CCOc1ccc(NC(=O)C(=C2CCCCCC2)C#N)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L14 compound treatment 0.213 -0.00322 -0.08 0.198 -0.00273 -0.13 -0.1489 -0.9752 3210146 TimTec1_001312 CN1CCN(CC1)C(CC(=O)c2ccc(C)cc2)C(=O)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L15 compound treatment 0.207 -0.00922 -0.23 0.191 -0.00973 -0.46 -0.4902 -0.9503 3082677 TimTec1_001313 C/C(=C/c1ccccc1)/C=N/c2c(C)n(C)n(c3ccccc3)c2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L16 compound treatment 0.27 0.0538 1.36 0.229 0.0283 1.34 1.9064 1.0 3210147 TimTec1_001314 Clc1ccccc1C(=O)Oc2ccc(cc2)C3SCCS3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L17 compound treatment 0.207 -0.00922 -0.23 0.197 -0.00373 -0.18 -0.2896 -0.9906 3082679 TimTec1_001315 Clc1nsnc1N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L18 compound treatment 0.292 0.0758 1.92 0.207 0.00627 0.3 1.5643 0.8069 1080207 TimTec1_001316 CCn1c(=O)c2ccccc2[nH]c1=S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L19 compound treatment 0.211 -0.00522 -0.13 0.189 -0.0117 -0.55 -0.4855 -0.8516 1587528 TimTec1_001317 Clc1nc2ccccc2n3c(nnc13)c4coc5ccccc5c4=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L20 compound treatment 0.27 0.0538 1.36 0.216 0.0153 0.72 1.4718 0.9561 3082732 TimTec1_001318 OC(=O)C(CC(=O)c1ccc(Cl)cc1)Sc2ccc(Br)cc2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L21 compound treatment 0.231 0.0148 0.37 0.191 -0.00973 -0.46 -0.0611 -0.1031 3210266 TimTec1_001319 N#Cc1c(SC2CCCC2)nsc1SC3CCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L22 compound treatment 0.207 -0.00922 -0.23 0.18 -0.0207 -0.98 -0.8579 -0.8515 3210267 TimTec1_001320 Cc1n(C)c(c[n+]1c2c3CCCCCn3n(c4ccccc4)c2=O)c5ccc(C)cc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L23 mock treatment 0.214 -0.00222 -0.06 0.195 -0.00573 -0.27 -0.2313 -0.8357 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 L24 mock treatment 0.215 -0.00122 -0.03 0.198 -0.00273 -0.13 -0.1132 -0.8518 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M01 compound treatment 0.205 -0.0112 -0.28 0.2 -7.33E-4 -0.03 -0.2251 -0.7877 3082736 TimTec1_001321 Cc1ccc(cc1)S(=O)(=O)N2CCC(=C(O)c3ccccc23)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M02 compound treatment 0.264 0.0478 1.21 0.215 0.0143 0.67 1.3311 0.9621 3210268 TimTec1_001322 Cc1nc2C(C(=C(N)N(c2o1)c3ccccc3)C#N)c4c(C)n(nc4Cl)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M03 compound treatment 0.23 0.0138 0.35 0.22 0.0193 0.91 0.8904 0.9131 3082738 TimTec1_001323 Nc1cc(ccc1Oc2ccc(cc2)C3CCCCC3)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M04 compound treatment 0.162 -0.0542 -1.37 0.152 -0.0487 -2.3 -2.5983 -0.9692 1129265 TimTec1_001324 OC(=O)c1c(SCc2ccc(C#N)cc2)nc(c3cccs3)c4CCCCc14 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M05 compound treatment 0.204 -0.0122 -0.31 0.201 2.67E-4 0.01 -0.2095 -0.6777 1016658 TimTec1_001325 C[N+](C)(C)CCOC(=O)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M06 compound treatment 0.184 -0.0322 -0.81 0.205 0.00427 0.2 -0.4334 -0.5164 1533994 TimTec1_001326 NC1=C(C#N)C(c2c(noc2N1)c3cccc(O)c3)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M07 compound treatment 0.278 0.0618 1.56 0.238 0.0373 1.76 2.3502 0.9982 1273967 TimTec1_001327 CCOc1ccc2nc(SCC(=O)c3cccs3)sc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M08 compound treatment 0.247 0.0308 0.78 0.207 0.00627 0.3 0.7598 0.9124 1285313 TimTec1_001328 CC(C)(C)C1CCC2(CC1)C(C#N)C2(C#N)C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M09 compound treatment 0.225 0.00878 0.22 0.201 2.67E-4 0.01 0.1659 0.7461 1588817 TimTec1_001329 CNc1sc(C(=O)CC=C)c(N)c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M10 compound treatment 0.256 0.0398 1.01 0.208 0.00727 0.34 0.9541 0.8977 1441689 TimTec1_001330 CCOC(=O)c1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(Cl)cc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M11 compound treatment 0.209 -0.00722 -0.18 0.192 -0.00873 -0.41 -0.421 -0.9326 1280958 TimTec1_001331 CCOc1ccc(cc1OC)C2C=C(N)Oc3[nH]c(COC)nc23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M12 compound treatment 0.224 0.00778 0.2 0.187 -0.0137 -0.65 -0.32 -0.4717 1479215 TimTec1_001332 CCc1ccc(cc1)N2C(=C(C#N)C(c3c(C)noc23)c4cccc(Cl)c4)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M13 compound treatment 0.212 -0.00422 -0.11 0.189 -0.0117 -0.55 -0.4676 -0.8279 3082744 TimTec1_001333 N#C/C=C/N(C#N)c1ccccc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M14 compound treatment 0.213 -0.00322 -0.08 0.204 0.00327 0.15 0.0517 0.2959 1118063 TimTec1_001334 CCOC(=O)C1C(=C(OC(=C1C#N)N)c2ccc(Cl)cc2)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M15 compound treatment 0.204 -0.0122 -0.31 0.186 -0.0147 -0.7 -0.7109 -0.9331 3082746 TimTec1_001335 CCOC(=O)N1CCC2(CC1)C(=C(C)Nc3oc(C)nc32)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M16 compound treatment 0.189 -0.0272 -0.69 0.191 -0.00973 -0.46 -0.812 -0.9808 3210269 TimTec1_001336 CCCc1nc2c(o1)N(C(=O)OCC)C(=C(C#N)C32CCNCC3)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M17 compound treatment 0.216 -2.19E-4 -0.01 0.202 0.00127 0.06 0.0384 0.6391 1631479 TimTec1_001337 CC(C)N1C(=C(C#N)C2(CCNCC2)C(C#N)C1=O)S 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M18 compound treatment 0.205 -0.0112 -0.28 0.196 -0.00473 -0.22 -0.3588 -0.9931 3210270 TimTec1_001338 CCN(CC)C(=O)c1cccc(Cl)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M19 compound treatment 0.203 -0.0132 -0.33 0.177 -0.0237 -1.12 -1.0297 -0.8795 1388678 TimTec1_001339 COc1cc(ccc1OCCN2CCOCC2)C3C(=C(C)Nc4oc(C)nc34)C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M20 compound treatment 0.202 -0.0142 -0.36 0.199 -0.00173 -0.08 -0.3121 -0.8466 3082750 TimTec1_001340 CCOC(=O)c1oc2ccc(/C=N\C(C)(C)C)c(Cl)c2c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M21 compound treatment 0.257 0.0408 1.03 0.233 0.0323 1.53 1.8077 0.9818 3210271 TimTec1_001341 COC(=O)C1=C(OC(=C(C#N)C1c2ccccc2c3ccccc3)C)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M22 compound treatment 0.189 -0.0272 -0.69 0.158 -0.0427 -2.02 -1.9151 -0.8973 1636367 TimTec1_001342 CCCCN1COc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2C1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M23 mock treatment 0.205 -0.0112 -0.28 0.193 -0.00773 -0.37 -0.4591 -0.9921 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 M24 mock treatment 0.227 0.0108 0.27 0.226 0.0253 1.19 1.0373 0.8467 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N01 compound treatment 0.229 0.0128 0.32 0.205 0.00427 0.2 0.3711 0.9743 3210272 TimTec1_001343 CCc1cc2c(=O)c3c(cn4ccccc34)oc2cc1OC(=O)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N02 compound treatment 0.283 0.0668 1.69 0.309 0.108 5.12 4.813 0.893 3082752 TimTec1_001344 Nc1nonc1N2C(=N)S/C(=C/c3ccccc3)/C2=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N03 compound treatment 0.208 -0.00822 -0.21 0.211 0.0103 0.49 0.1963 0.3717 1211420 TimTec1_001345 COc1ccc(cc1)C(=O)N2c3ccccc3CCc4ccccc24 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N04 compound treatment 0.211 -0.00522 -0.13 0.204 0.00327 0.15 0.0159 0.0783 1688649 TimTec1_001346 CC(=O)Nc1[nH]c2CCCCCc2c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N05 compound treatment 0.214 -0.00222 -0.06 0.208 0.00727 0.34 0.2032 0.5839 1368911 TimTec1_001347 Clc1c(NCc2ccco2)cnn(c3ccccc3)c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N06 compound treatment 0.213 -0.00322 -0.08 0.2 -7.33E-4 -0.03 -0.0821 -0.9277 1227629 TimTec1_001348 COc1ccc(NC2CS(=O)(=O)CC2OC(=O)c3ccc(F)cc3)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N07 compound treatment 0.207 -0.00922 -0.23 0.203 0.00227 0.11 -0.089 -0.3471 1520272 TimTec1_001349 O=C(Cc1ccccc1)Nc2c(cnn2c3ccccc3)C(=O)N4CCCCC4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N08 compound treatment 0.205 -0.0112 -0.28 0.204 0.00327 0.15 -0.0914 -0.2829 1561090 TimTec1_001350 Cc1cc2nc(SCC(=O)NN)[nH]c2cc1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N09 compound treatment 0.205 -0.0112 -0.28 0.202 0.00127 0.06 -0.1582 -0.5458 1634252 TimTec1_001351 O=C(Nc1ccccc1C(=O)N2CCN(Cc3ccccc3)CC2)c4ccccn4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N10 compound treatment 0.209 -0.00722 -0.18 0.187 -0.0137 -0.65 -0.5881 -0.8721 1534295 TimTec1_001352 COc1ccc(NC(=O)c2cccs2)cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N11 compound treatment 0.212 -0.00422 -0.11 0.206 0.00527 0.25 0.1006 0.3715 3082818 TimTec1_001353 FC(F)(F)c1nc2ccccc2c(=O)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N12 compound treatment 0.223 0.00678 0.17 0.205 0.00427 0.2 0.2639 0.9967 3210273 TimTec1_001354 Cc1cc(OCc2ccc(Br)cc2)nc(n1)c3ccccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N13 compound treatment 0.232 0.0158 0.4 0.216 0.0153 0.72 0.7925 0.961 1039615 TimTec1_001355 O=c1n(c2ccccc2)c(nc3ccccc13)c4ccccc4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N14 compound treatment 0.2 -0.0162 -0.41 0.191 -0.00973 -0.46 -0.6153 -0.9983 3210274 TimTec1_001356 FC(F)(F)c1cc(NC(=O)C(=S)NCc2ccco2)ccc1Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N15 compound treatment 0.207 -0.00922 -0.23 0.196 -0.00473 -0.22 -0.323 -0.9998 3210275 TimTec1_001357 CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N16 compound treatment 0.214 -0.00222 -0.06 0.193 -0.00773 -0.37 -0.2982 -0.8062 3082822 TimTec1_001358 Cc1sc(Cc2ccc(Cl)cc2)nc1O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N17 compound treatment 0.209 -0.00722 -0.18 0.197 -0.00373 -0.18 -0.2538 -0.9999 3082824 TimTec1_001359 N=C1SCC(=O)N1c2nccs2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N18 compound treatment 0.225 0.00878 0.22 0.21 0.00927 0.44 0.4667 0.9504 3210276 TimTec1_001360 CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nc3ccccc3c1=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N19 compound treatment 0.31 0.0938 2.37 0.257 0.0563 2.66 3.5574 0.9984 1136080 TimTec1_001361 OC(c1oc2ccccc2c1c3cnn(c3)c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N20 compound treatment 0.261 0.0448 1.13 0.246 0.0453 2.14 2.3137 0.9557 3210277 TimTec1_001362 FC(F)(F)c1cccc(c1)c2nc3ccccc3c(=O)o2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N21 compound treatment 0.224 0.00778 0.2 0.178 -0.0227 -1.07 -0.6208 -0.5682 3210278 TimTec1_001363 FC(F)(F)c1cc(NC(=O)C(=S)NCCNc2cccc3ccccc23)cc(c1)C(F)(F)F 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N22 compound treatment 0.283 0.0668 1.69 0.254 0.0533 2.52 2.9745 0.9811 3082828 TimTec1_001364 COc1ccc(cc1)c2cs/c(=N\Cc3ccccc3)/[nH]2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N23 mock treatment 0.211 -0.00522 -0.13 0.195 -0.00573 -0.27 -0.2849 -0.9453 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 N24 mock treatment 0.218 0.00178 0.05 0.202 0.00127 0.06 0.0742 0.9901 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O01 compound treatment 0.235 0.0188 0.47 0.229 0.0283 1.34 1.2806 0.9031 1081644 TimTec1_001365 COc1cc2CCN=C(CC#N)c2cc1OC 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O02 compound treatment 0.252 0.0358 0.9 0.233 0.0323 1.53 1.7183 0.9689 1714891 TimTec1_001366 COc1cc(OC)cc(c1)[C@@H]2[C@@H](C(C)(C)C)C(C#N)(C#N)[C@@H]3N2C=Cc4ccccc34 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O03 compound treatment 0.214 -0.00222 -0.06 0.205 0.00427 0.2 0.103 0.4918 3082830 TimTec1_001367 CSc1nnc(c2ccccc2)n1c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O04 compound treatment 0.176 -0.0402 -1.02 0.174 -0.0267 -1.26 -1.6126 -0.9942 3210280 TimTec1_001368 CC(C)(C)OC(=O)N1C(=C(C#N)C2(CCOCC2)c3nc([nH]c13)C(F)(F)F)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O05 compound treatment 0.212 -0.00422 -0.11 0.206 0.00527 0.25 0.1006 0.3715 1332895 TimTec1_001369 Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O06 compound treatment 0.222 0.00578 0.15 0.223 0.0223 1.05 0.8477 0.7976 1308936 TimTec1_001370 Fc1ccc(cc1)C(=O)CSC2=C(C#N)C(=O)C(C#N)C3(CCCC3)N2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O07 compound treatment 0.221 0.00478 0.12 0.21 0.00927 0.44 0.3952 0.8697 3210391 TimTec1_001371 O=C(NCCOc1ccccc1c2ccccc2)c3ccco3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O08 compound treatment 0.217 7.81E-4 0.02 0.214 0.0133 0.63 0.4574 0.729 1195667 TimTec1_001372 Cc1ccc(cc1)C(=O)[C@@H]2[C@@H](C(C)(C)C)C(C#N)(C#N)[C@@]3(C)C=Cc4ccccc4N23 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O09 compound treatment 0.293 0.0768 1.94 0.26 0.0593 2.8 3.3538 0.9839 1300208 TimTec1_001373 Nc1sc(Nc2ccccc2)c(C#N)c1C(=O)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O10 compound treatment 0.23 0.0138 0.35 0.241 0.0403 1.9 1.5924 0.8229 3210392 TimTec1_001374 COC(=O)c1ccc(cc1)[C@@H]2[C@H]3CC(CC=C3C(C#N)(C#N)C(=C2C#N)N)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O11 compound treatment 0.214 -0.00222 -0.06 0.212 0.0113 0.53 0.3369 0.6292 1596487 TimTec1_001375 CCCc1nc2C(C(=C(N)Oc2[nH]1)C#N)c3cccc(O)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O12 compound treatment 0.223 0.00678 0.17 0.221 0.0203 0.96 0.7987 0.8206 3082899 TimTec1_001376 COc1ccc(cc1)[C@H]2NC(=C(C#N)C(=O)[C@@H]2[n+]3ccccc3)O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O13 compound treatment 0.213 -0.00322 -0.08 0.183 -0.0177 -0.84 -0.6503 -0.7721 3210393 TimTec1_001377 NC1=C(C#N)C(c2nc(oc2N1c3ccccc3)c4ccccc4)c5cccc(O)c5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O14 compound treatment 0.222 0.00578 0.15 0.213 0.0123 0.58 0.5134 0.8585 1397691 TimTec1_001378 CC1=C(C(C(=C(N)S1)C#N)c2ccoc2)C(=O)OCc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O15 compound treatment 0.191 -0.0252 -0.64 0.167 -0.0337 -1.59 -1.5785 -0.9191 1415097 TimTec1_001379 CCCc1nc2C(C(=C(N)Nc2o1)C#N)c3ccc(OC(C)C)c(OC)c3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O16 compound treatment 0.215 -0.00122 -0.03 0.206 0.00527 0.25 0.1543 0.6149 3210394 TimTec1_001380 Clc1cccc(c1)C(=O)N2CCOCC2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O17 compound treatment 0.239 0.0228 0.58 0.222 0.0213 1.01 1.1182 0.9651 3082903 TimTec1_001381 Cc1nc2C(C(=C(N)Nc2o1)C#N)c3c[nH]nc3C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O18 compound treatment 0.269 0.0528 1.33 0.216 0.0153 0.72 1.4539 0.9584 1268817 TimTec1_001382 COc1ccccc1NC(=O)c2ccc(cc2)C(C)(C)C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O19 compound treatment 0.238 0.0218 0.55 0.223 0.0223 1.05 1.1337 0.9543 3210395 TimTec1_001383 COc1cccc(c1)[C@@H]2[C@H]3CC(C)CC=C3C(C#N)(C#N)C(=C2C#N)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O20 compound treatment 0.205 -0.0112 -0.28 0.195 -0.00573 -0.27 -0.3922 -0.9997 1627987 TimTec1_001384 CCOC(=O)c1c(NC(=O)C)sc2C(=O)NCCCc12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O21 compound treatment 0.251 0.0348 0.88 0.214 0.0133 0.63 1.0653 0.9863 1713250 TimTec1_001385 CC(C)NC(=O)CSc1cc(c2cccnc2)c3CCCCc3c1C#N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O22 compound treatment 0.218 0.00178 0.05 0.198 -0.00273 -0.13 -0.0595 -0.435 3210396 TimTec1_001386 CCOC(=O)c1c(N)sc2C(=O)C(CCc12)Sc3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O23 mock treatment 0.199 -0.0172 -0.44 0.19 -0.0107 -0.51 -0.6666 -0.9971 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 O24 mock treatment 0.232 0.0158 0.4 0.215 0.0143 0.67 0.759 0.9686 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P01 compound treatment 0.285 0.0688 1.74 0.257 0.0563 2.66 3.1105 0.9788 3082907 TimTec1_001387 COc1ccc2c(=S)c(c3cc4ccccc4o3)c(C)oc2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P02 compound treatment 0.226 0.00978 0.25 0.208 0.00727 0.34 0.4178 0.987 1033890 TimTec1_001388 C(Cc1nc2ccccc2[nH]1)Cc3nc4ccccc4[nH]3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P03 compound treatment 0.235 0.0188 0.47 0.216 0.0153 0.72 0.8461 0.9794 3082909 TimTec1_001389 S=CC1=C2NCCCN2C3CCCCC31 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P04 compound treatment 0.167 -0.0492 -1.24 0.166 -0.0347 -1.64 -2.041 -0.9906 1117255 TimTec1_001390 NC(=N)c1cccc(NC(=O)Nc2cccc(c2)C(=N)N)c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P05 compound treatment 0.228 0.0118 0.3 0.241 0.0403 1.9 1.5566 0.8079 1246425 TimTec1_001391 Cc1c(NC2CS(=O)(=O)CC2O)c(=O)n(c3ccccc3)n1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P06 compound treatment 0.229 0.0128 0.32 0.233 0.0323 1.53 1.3071 0.8383 1671747 TimTec1_001392 O=c1c(C2=NCCCCC2)c3[nH]c(cn3n1c4ccccc4)c5ccccc5 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P07 compound treatment 0.237 0.0208 0.53 0.218 0.0173 0.82 0.9487 0.9773 1595982 TimTec1_001393 CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc3CC(C)CCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P08 compound treatment 0.246 0.0298 0.75 0.225 0.0243 1.15 1.3436 0.9791 1216494 TimTec1_001394 NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P09 compound treatment 0.239 0.0228 0.58 0.253 0.0523 2.47 2.1544 0.8492 1492209 TimTec1_001395 O=c1[nH]c(nc2ccccc12)c3ccccc3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P10 compound treatment 0.227 0.0108 0.27 0.232 0.0313 1.48 1.2379 0.8236 1735994 TimTec1_001396 CCn1c(N)c(sc1=S)C(=O)N 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P11 compound treatment 0.222 0.00578 0.15 0.218 0.0173 0.82 0.6805 0.8207 1341596 TimTec1_001397 CCc1nc2ccccc2c(=O)n1c3ccccc3Cl 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P12 compound treatment 0.212 -0.00422 -0.11 0.197 -0.00373 -0.18 -0.2002 -0.9709 1919107 TimTec1_001398 Cc1cc(NCCCN2CCOCC2)nc(n1)c3ccccc3O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P13 compound treatment 0.236 0.0198 0.5 0.227 0.0263 1.24 1.2317 0.9201 1420208 TimTec1_001399 CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc3CCCc13 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P14 compound treatment 0.252 0.0358 0.9 0.226 0.0253 1.19 1.4843 0.9906 1140583 TimTec1_001400 COc1ccc(C)cc1NC(=O)C(=S)NCc2ccco2 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P15 compound treatment 0.229 0.0128 0.32 0.221 0.0203 0.96 0.906 0.896 3210397 TimTec1_001401 NC(=N)NS(=O)(=O)c1ccc(/N=C/c2ccccc2O)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P16 compound treatment 0.273 0.0568 1.44 0.229 0.0283 1.34 1.96 0.9994 1142293 TimTec1_001402 O=C(Oc1ccc(cc1)C2SCCS2)C3CCCCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P17 compound treatment 0.227 0.0108 0.27 0.221 0.0203 0.96 0.8702 0.8736 1739320 TimTec1_001403 Clc1ccccc1C(=O)Nc2nonc2NC=O 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P18 compound treatment 0.209 -0.00722 -0.18 0.198 -0.00273 -0.13 -0.2204 -0.9857 1453837 TimTec1_001404 O=C(Cc1ccccc1)c2ccccc2C(=O)NCc3cccs3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P19 compound treatment 0.225 0.00878 0.22 0.221 0.0203 0.96 0.8344 0.8485 1670037 TimTec1_001405 CCc1cccc(CC)c1NC(=O)COc2ccccc2C(=O)N3CCOCC3 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P20 compound treatment 0.23 0.0138 0.35 0.217 0.0163 0.77 0.7901 0.9359 3210398 TimTec1_001406 CC(C)Cc1ccc(/C=C/C(=O)N2CCN(C\C=C\c3ccccc3)CC2)cc1 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P21 compound treatment 0.225 0.00878 0.22 0.234 0.0333 1.57 1.269 0.799 3082991 TimTec1_001407 Cc1nc(SCc2noc(CSc3nc(C)c(C)c(C)c3C#N)n2)c(C#N)c(C)c1C 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P22 compound treatment 0.254 0.0378 0.96 0.214 0.0133 0.63 1.1189 0.9792 3210399 TimTec1_001408 Cc1ccc2NC(=O)/C(=N\N3C(=O)c4ccccc4C3=O)/c2c1Br 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P23 mock treatment 0.247 0.0308 0.78 0.216 0.0153 0.72 1.0606 0.9993 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.2066 P24 mock treatment 0.259 0.0428 1.08 0.235 0.0343 1.62 1.9103 0.9807 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A01 mock treatment 0.27 0.023 0.58 0.251 0.0524 2.48 2.1616 0.8499 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A02 mock treatment 0.255 0.00798 0.2 0.21 0.0114 0.54 0.5229 0.9104 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A03 mock treatment 0.248 9.76E-4 0.02 0.193 -0.00562 -0.27 -0.1705 -0.6387 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A04 mock treatment 0.228 -0.019 -0.48 0.204 0.00538 0.25 -0.1604 -0.2948 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A05 mock treatment 0.235 -0.012 -0.3 0.203 0.00438 0.21 -0.0686 -0.1867 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A06 mock treatment 0.237 -0.01 -0.25 0.204 0.00538 0.25 5.0E-4 0.0015 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A07 mock treatment 0.224 -0.023 -0.58 0.201 0.00238 0.11 -0.3322 -0.5603 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A08 mock treatment 0.238 -0.00902 -0.23 0.199 3.77E-4 0.02 -0.1487 -0.6499 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A09 mock treatment 0.221 -0.026 -0.66 0.213 0.0144 0.68 0.0153 0.0162 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A10 mock treatment 0.222 -0.025 -0.63 0.218 0.0194 0.92 0.2004 0.18 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A11 mock treatment 0.228 -0.019 -0.48 0.206 0.00738 0.35 -0.0935 -0.1574 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A12 mock treatment 0.23 -0.017 -0.43 0.208 0.00938 0.44 0.0091 0.0147 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A13 mock treatment 0.217 -0.03 -0.76 0.199 3.77E-4 0.02 -0.5242 -0.6903 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A14 mock treatment 0.227 -0.02 -0.51 0.211 0.0124 0.59 0.0558 0.0721 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A15 mock treatment 0.232 -0.015 -0.38 0.207 0.00838 0.4 0.0114 0.0208 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A16 mock treatment 0.235 -0.012 -0.3 0.204 0.00538 0.25 -0.0352 -0.0889 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A17 mock treatment 0.237 -0.01 -0.25 0.215 0.0164 0.77 0.3682 0.452 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A18 mock treatment 0.235 -0.012 -0.3 0.204 0.00538 0.25 -0.0352 -0.0889 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A19 mock treatment 0.23 -0.017 -0.43 0.207 0.00838 0.4 -0.0243 -0.0416 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A20 mock treatment 0.236 -0.011 -0.28 0.2 0.00138 0.07 -0.1511 -0.5278 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A21 mock treatment 0.215 -0.032 -0.81 0.212 0.0134 0.63 -0.1254 -0.122 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A22 mock treatment 0.219 -0.028 -0.71 0.202 0.00338 0.16 -0.3881 -0.5344 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A23 mock treatment 0.226 -0.021 -0.53 0.201 0.00238 0.11 -0.2964 -0.5456 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base A24 mock treatment 0.26 0.013 0.33 0.209 0.0104 0.49 0.5789 0.9809 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B01 mock treatment 0.241 -0.00602 -0.15 0.215 0.0164 0.77 0.4397 0.5573 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B02 mock treatment 0.212 -0.035 -0.89 0.209 0.0104 0.49 -0.2793 -0.2759 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B03 mock treatment 0.223 -0.024 -0.61 0.203 0.00438 0.21 -0.2832 -0.4413 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B04 mock treatment 0.226 -0.021 -0.53 0.197 -0.00162 -0.08 -0.4301 -0.8009 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B05 mock treatment 0.232 -0.015 -0.38 0.193 -0.00562 -0.27 -0.4566 -0.9848 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B06 mock treatment 0.243 -0.00402 -0.1 0.203 0.00438 0.21 0.0744 0.3226 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B07 mock treatment 0.25 0.00298 0.08 0.192 -0.00662 -0.31 -0.1682 -0.5223 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B08 mock treatment 0.229 -0.018 -0.46 0.201 0.00238 0.11 -0.2428 -0.5173 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B09 mock treatment 0.217 -0.03 -0.76 0.196 -0.00262 -0.12 -0.6244 -0.8119 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B10 mock treatment 0.215 -0.032 -0.81 0.2 0.00138 0.07 -0.5265 -0.6482 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B11 mock treatment 0.227 -0.02 -0.51 0.207 0.00838 0.4 -0.078 -0.1213 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B12 mock treatment 0.212 -0.035 -0.89 0.206 0.00738 0.35 -0.3796 -0.3988 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B13 mock treatment 0.218 -0.029 -0.73 0.191 -0.00762 -0.36 -0.7737 -0.9464 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B14 mock treatment 0.222 -0.025 -0.63 0.202 0.00338 0.16 -0.3345 -0.5126 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B15 mock treatment 0.228 -0.019 -0.48 0.199 3.77E-4 0.02 -0.3275 -0.6804 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B16 mock treatment 0.231 -0.016 -0.41 0.195 -0.00362 -0.17 -0.4076 -0.9266 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B17 mock treatment 0.227 -0.02 -0.51 0.189 -0.00962 -0.45 -0.6796 -0.9986 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B18 mock treatment 0.245 -0.00202 -0.05 0.196 -0.00262 -0.12 -0.1239 -0.9234 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B19 mock treatment 0.239 -0.00802 -0.2 0.193 -0.00562 -0.27 -0.3314 -0.9911 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B20 mock treatment 0.252 0.00498 0.13 0.205 0.00638 0.3 0.3021 0.9249 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B21 mock treatment 0.228 -0.019 -0.48 0.2 0.00138 0.07 -0.2941 -0.6059 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B22 mock treatment 0.22 -0.027 -0.68 0.203 0.00438 0.21 -0.3368 -0.4718 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B23 mock treatment 0.22 -0.027 -0.68 0.196 -0.00262 -0.12 -0.5708 -0.822 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base B24 mock treatment 0.245 -0.00202 -0.05 0.211 0.0124 0.59 0.3775 0.6428 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C01 mock treatment 0.225 -0.022 -0.56 0.209 0.0104 0.49 -0.0469 -0.0631 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C02 mock treatment 0.21 -0.037 -0.94 0.182 -0.0166 -0.79 -1.2176 -0.9962 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C03 mock treatment 0.256 0.00898 0.23 0.186 -0.0126 -0.6 -0.2615 -0.4096 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C04 mock treatment 0.271 0.024 0.61 0.181 -0.0176 -0.83 -0.1605 -0.1557 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C05 mock treatment 0.278 0.031 0.78 0.184 -0.0146 -0.69 0.065 0.0622 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C06 mock treatment 0.284 0.037 0.93 0.188 -0.0106 -0.5 0.3059 0.2883 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C07 mock treatment 0.282 0.035 0.88 0.189 -0.00962 -0.45 0.3036 0.3053 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C08 mock treatment 0.27 0.023 0.58 0.187 -0.0116 -0.55 0.0222 0.0278 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C09 mock treatment 0.327 0.08 2.02 0.189 -0.00962 -0.45 1.1081 0.5347 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C10 mock treatment 0.317 0.07 1.77 0.189 -0.00962 -0.45 0.9293 0.5087 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C11 mock treatment 0.287 0.04 1.01 0.188 -0.0106 -0.5 0.3596 0.3186 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C12 mock treatment 0.264 0.017 0.43 0.186 -0.0126 -0.6 -0.1185 -0.1612 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C13 mock treatment 0.273 0.026 0.66 0.19 -0.00862 -0.41 0.1761 0.2279 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C14 mock treatment 0.257 0.00998 0.25 0.19 -0.00862 -0.41 -0.1099 -0.2292 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C15 mock treatment 0.272 0.025 0.63 0.189 -0.00962 -0.45 0.1248 0.1604 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C16 mock treatment 0.299 0.052 1.31 0.189 -0.00962 -0.45 0.6075 0.4369 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C17 mock treatment 0.29 0.043 1.09 0.19 -0.00862 -0.41 0.4801 0.4137 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C18 mock treatment 0.296 0.049 1.24 0.184 -0.0146 -0.69 0.3868 0.2727 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C19 mock treatment 0.267 0.02 0.51 0.185 -0.0136 -0.64 -0.0983 -0.12 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C20 mock treatment 0.265 0.018 0.45 0.185 -0.0136 -0.64 -0.134 -0.17 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C21 mock treatment 0.262 0.015 0.38 0.185 -0.0136 -0.64 -0.1876 -0.2512 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C22 mock treatment 0.241 -0.00602 -0.15 0.176 -0.0226 -1.07 -0.8639 -0.7997 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C23 mock treatment 0.194 -0.053 -1.34 0.183 -0.0156 -0.74 -1.4702 -0.9605 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base C24 mock treatment 0.221 -0.026 -0.66 0.191 -0.00762 -0.36 -0.7201 -0.9599 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D01 mock treatment 0.219 -0.028 -0.71 0.212 0.0134 0.63 -0.0538 -0.0567 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D02 mock treatment 0.206 -0.041 -1.04 0.2 0.00138 0.07 -0.6874 -0.6614 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D03 mock treatment 0.264 0.017 0.43 0.194 -0.00462 -0.22 0.149 0.3093 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D04 mock treatment 0.28 0.033 0.83 0.202 0.00338 0.16 0.7024 0.8275 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D05 mock treatment 0.303 0.056 1.42 0.193 -0.00562 -0.27 0.8128 0.5644 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D06 mock treatment 0.28 0.033 0.83 0.191 -0.00762 -0.36 0.3347 0.3685 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D07 mock treatment 0.277 0.03 0.76 0.186 -0.0126 -0.6 0.114 0.1181 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D08 mock treatment 0.299 0.052 1.31 0.199 3.77E-4 0.02 0.9418 0.7166 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D09 mock treatment 0.36 0.113 2.86 0.187 -0.0116 -0.55 1.6312 0.5608 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D10 mock treatment 0.358 0.111 2.81 0.194 -0.00462 -0.22 1.8295 0.6501 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D11 mock treatment 0.319 0.072 1.82 0.185 -0.0136 -0.64 0.8314 0.4307 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D12 mock treatment 0.275 0.028 0.71 0.191 -0.00762 -0.36 0.2453 0.309 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D13 mock treatment 0.272 0.025 0.63 0.181 -0.0176 -0.83 -0.1426 -0.1364 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D14 mock treatment 0.3 0.053 1.34 0.199 3.77E-4 0.02 0.9597 0.7165 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D15 mock treatment 0.362 0.115 2.91 0.188 -0.0106 -0.5 1.7004 0.5764 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D16 mock treatment 0.309 0.062 1.57 0.196 -0.00262 -0.12 1.0203 0.6491 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D17 mock treatment 0.306 0.059 1.49 0.193 -0.00562 -0.27 0.8664 0.572 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D18 mock treatment 0.31 0.063 1.59 0.191 -0.00762 -0.36 0.8711 0.5336 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D19 mock treatment 0.282 0.035 0.88 0.191 -0.00762 -0.36 0.3705 0.388 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D20 mock treatment 0.298 0.051 1.29 0.187 -0.0116 -0.55 0.5228 0.3732 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D21 mock treatment 0.287 0.04 1.01 0.197 -0.00162 -0.08 0.6604 0.6516 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D22 mock treatment 0.282 0.035 0.88 0.187 -0.0116 -0.55 0.2368 0.2274 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D23 mock treatment 0.204 -0.043 -1.09 0.197 -0.00162 -0.08 -0.8234 -0.7551 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base D24 mock treatment 0.224 -0.023 -0.58 0.201 0.00238 0.11 -0.3322 -0.5603 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E01 mock treatment 0.228 -0.019 -0.48 0.199 3.77E-4 0.02 -0.3275 -0.6804 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E02 mock treatment 0.218 -0.029 -0.73 0.199 3.77E-4 0.02 -0.5063 -0.6897 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E03 mock treatment 0.264 0.017 0.43 0.199 3.77E-4 0.02 0.3161 0.7358 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E04 mock treatment 0.294 0.047 1.19 0.194 -0.00462 -0.22 0.6853 0.5675 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E05 mock treatment 0.289 0.042 1.06 0.197 -0.00162 -0.08 0.6962 0.6543 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E06 mock treatment 0.304 0.057 1.44 0.198 -6.23E-4 -0.03 0.9978 0.6925 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E07 mock treatment 0.302 0.055 1.39 0.225 0.0264 1.25 1.8646 0.9985 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E08 mock treatment 0.289 0.042 1.06 0.191 -0.00762 -0.36 0.4956 0.4422 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E09 mock treatment 0.301 0.054 1.36 0.193 -0.00562 -0.27 0.777 0.5589 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E10 mock treatment 0.282 0.035 0.88 0.2 0.00138 0.07 0.6713 0.7571 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E11 mock treatment 0.265 0.018 0.45 0.204 0.00538 0.25 0.5011 0.9623 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E12 mock treatment 0.289 0.042 1.06 0.195 -0.00362 -0.17 0.6293 0.5854 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E13 mock treatment 0.279 0.032 0.81 0.193 -0.00562 -0.27 0.3837 0.4509 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E14 mock treatment 0.268 0.021 0.53 0.193 -0.00562 -0.27 0.187 0.3153 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E15 mock treatment 0.374 0.127 3.21 0.193 -0.00562 -0.27 2.0821 0.6463 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E16 mock treatment 0.32 0.073 1.85 0.194 -0.00462 -0.22 1.1501 0.619 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E17 mock treatment 0.328 0.081 2.05 0.197 -0.00162 -0.08 1.3934 0.6801 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E18 mock treatment 0.308 0.061 1.54 0.198 -6.23E-4 -0.03 1.0693 0.6935 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E19 mock treatment 0.282 0.035 0.88 0.198 -6.23E-4 -0.03 0.6045 0.6832 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E20 mock treatment 0.316 0.069 1.74 0.193 -0.00562 -0.27 1.0452 0.5925 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E21 mock treatment 0.299 0.052 1.31 0.194 -0.00462 -0.22 0.7747 0.5815 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E22 mock treatment 0.267 0.02 0.51 0.186 -0.0126 -0.6 -0.0648 -0.0829 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E23 mock treatment 0.196 -0.051 -1.29 0.193 -0.00562 -0.27 -1.1001 -0.8353 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base E24 mock treatment 0.239 -0.00802 -0.2 0.197 -0.00162 -0.08 -0.1977 -0.9115 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F01 mock treatment 0.226 -0.021 -0.53 0.203 0.00438 0.21 -0.2295 -0.4024 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F02 mock treatment 0.217 -0.03 -0.76 0.196 -0.00262 -0.12 -0.6244 -0.8119 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F03 mock treatment 0.28 0.033 0.83 0.199 3.77E-4 0.02 0.6021 0.7221 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F04 mock treatment 0.273 0.026 0.66 0.201 0.00238 0.11 0.5438 0.8162 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F05 mock treatment 0.29 0.043 1.09 0.19 -0.00862 -0.41 0.4801 0.4137 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F06 mock treatment 0.297 0.05 1.26 0.197 -0.00162 -0.08 0.8392 0.6629 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F07 mock treatment 0.339 0.092 2.33 0.194 -0.00462 -0.22 1.4898 0.6378 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F08 mock treatment 0.336 0.089 2.25 0.193 -0.00562 -0.27 1.4027 0.6192 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F09 mock treatment 0.31 0.063 1.59 0.205 0.00638 0.3 1.339 0.8263 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F10 mock treatment 0.301 0.054 1.36 0.192 -0.00662 -0.31 0.7436 0.5311 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F11 mock treatment 0.285 0.038 0.96 0.199 3.77E-4 0.02 0.6915 0.7201 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F12 mock treatment 0.287 0.04 1.01 0.198 -6.23E-4 -0.03 0.6939 0.6862 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F13 mock treatment 0.296 0.049 1.24 0.188 -0.0106 -0.5 0.5205 0.3895 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F14 mock treatment 0.28 0.033 0.83 0.204 0.00538 0.25 0.7693 0.8826 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F15 mock treatment 0.283 0.036 0.91 0.204 0.00538 0.25 0.8229 0.8713 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F16 mock treatment 0.372 0.125 3.16 0.206 0.00738 0.35 2.4809 0.7804 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F17 mock treatment 0.353 0.106 2.68 0.202 0.00338 0.16 2.0075 0.7479 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F18 mock treatment 0.308 0.061 1.54 0.207 0.00838 0.4 1.3701 0.8608 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F19 mock treatment 0.357 0.11 2.78 0.19 -0.00862 -0.41 1.6779 0.5971 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F20 mock treatment 0.288 0.041 1.04 0.195 -0.00362 -0.17 0.6115 0.5823 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F21 mock treatment 0.268 0.021 0.53 0.199 3.77E-4 0.02 0.3876 0.7305 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F22 mock treatment 0.265 0.018 0.45 0.2 0.00138 0.07 0.3674 0.8002 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F23 mock treatment 0.214 -0.033 -0.83 0.192 -0.00662 -0.31 -0.8118 -0.9104 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base F24 mock treatment 0.233 -0.014 -0.35 0.209 0.0104 0.49 0.0962 0.1589 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G01 mock treatment 0.22 -0.027 -0.68 0.198 -6.23E-4 -0.03 -0.5039 -0.7369 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G02 mock treatment 0.215 -0.032 -0.81 0.203 0.00438 0.21 -0.4262 -0.51 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G03 mock treatment 0.263 0.016 0.4 0.202 0.00338 0.16 0.3985 0.9175 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G04 mock treatment 0.282 0.035 0.88 0.198 -6.23E-4 -0.03 0.6045 0.6832 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G05 mock treatment 0.28 0.033 0.83 0.199 3.77E-4 0.02 0.6021 0.7221 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G06 mock treatment 0.341 0.094 2.38 0.199 3.77E-4 0.02 1.6927 0.7124 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G07 mock treatment 0.38 0.133 3.36 0.197 -0.00162 -0.08 2.323 0.6908 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G08 mock treatment 0.241 -0.00602 -0.15 0.189 -0.00962 -0.45 -0.4294 -0.895 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G09 mock treatment 0.301 0.054 1.36 0.202 0.00338 0.16 1.0779 0.7845 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G10 mock treatment 0.311 0.064 1.62 0.196 -0.00262 -0.12 1.0561 0.651 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G11 mock treatment 0.263 0.016 0.4 0.189 -0.00962 -0.45 -0.0361 -0.0593 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G12 mock treatment 0.257 0.00998 0.25 0.199 3.77E-4 0.02 0.191 0.7552 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G13 mock treatment 0.275 0.028 0.71 0.191 -0.00762 -0.36 0.2453 0.309 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G14 mock treatment 0.293 0.046 1.16 0.189 -0.00962 -0.45 0.5003 0.4008 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G15 mock treatment 0.327 0.08 2.02 0.195 -0.00362 -0.17 1.3087 0.6449 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G16 mock treatment 0.37 0.123 3.11 0.191 -0.00762 -0.36 1.9437 0.621 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G17 mock treatment 0.343 0.096 2.43 0.192 -0.00662 -0.31 1.4944 0.6108 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G18 mock treatment 0.304 0.057 1.44 0.196 -0.00262 -0.12 0.9309 0.6439 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G19 mock treatment 0.343 0.096 2.43 0.19 -0.00862 -0.41 1.4276 0.5802 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G20 mock treatment 0.339 0.092 2.33 0.193 -0.00562 -0.27 1.4564 0.6222 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G21 mock treatment 0.267 0.02 0.51 0.192 -0.00662 -0.31 0.1357 0.2284 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G22 mock treatment 0.235 -0.012 -0.3 0.189 -0.00962 -0.45 -0.5366 -0.9808 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G23 mock treatment 0.193 -0.054 -1.37 0.19 -0.00862 -0.41 -1.2541 -0.8798 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base G24 mock treatment 0.214 -0.033 -0.83 0.191 -0.00762 -0.36 -0.8452 -0.9294 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H01 mock treatment 0.223 -0.024 -0.61 0.206 0.00738 0.35 -0.1829 -0.2611 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H02 mock treatment 0.215 -0.032 -0.81 0.2 0.00138 0.07 -0.5265 -0.6482 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H03 mock treatment 0.263 0.016 0.4 0.189 -0.00962 -0.45 -0.0361 -0.0593 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H04 mock treatment 0.264 0.017 0.43 0.192 -0.00662 -0.31 0.0821 0.1545 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H05 mock treatment 0.273 0.026 0.66 0.211 0.0124 0.59 0.8781 0.9983 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H06 mock treatment 0.329 0.082 2.07 0.193 -0.00562 -0.27 1.2776 0.6114 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H07 mock treatment 0.36 0.113 2.86 0.199 3.77E-4 0.02 2.0324 0.7115 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H08 mock treatment 0.327 0.08 2.02 0.241 0.0424 2.0 2.8463 1.0 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H09 mock treatment 0.272 0.025 0.63 0.191 -0.00762 -0.36 0.1917 0.2637 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H10 mock treatment 0.332 0.085 2.15 0.201 0.00238 0.11 1.5986 0.7431 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H11 mock treatment 0.338 0.091 2.3 0.192 -0.00662 -0.31 1.4051 0.6053 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H12 mock treatment 0.347 0.1 2.53 0.201 0.00238 0.11 1.8668 0.7378 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H13 mock treatment 0.337 0.09 2.27 0.204 0.00538 0.25 1.7883 0.7813 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H14 mock treatment 0.37 0.123 3.11 0.202 0.00338 0.16 2.3114 0.7424 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H15 mock treatment 0.316 0.069 1.74 0.196 -0.00262 -0.12 1.1455 0.6552 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H16 mock treatment 0.31 0.063 1.59 0.195 -0.00362 -0.17 1.0048 0.6274 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H17 mock treatment 0.342 0.095 2.4 0.192 -0.00662 -0.31 1.4766 0.6097 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H18 mock treatment 0.284 0.037 0.93 0.194 -0.00462 -0.22 0.5065 0.5276 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H19 mock treatment 0.306 0.059 1.49 0.195 -0.00362 -0.17 0.9332 0.6218 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H20 mock treatment 0.321 0.074 1.87 0.192 -0.00662 -0.31 1.1011 0.5807 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H21 mock treatment 0.279 0.032 0.81 0.197 -0.00162 -0.08 0.5174 0.6371 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H22 mock treatment 0.256 0.00898 0.23 0.191 -0.00762 -0.36 -0.0943 -0.2215 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H23 mock treatment 0.216 -0.031 -0.78 0.202 0.00338 0.16 -0.4417 -0.5519 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base H24 mock treatment 0.22 -0.027 -0.68 0.187 -0.0116 -0.55 -0.8716 -0.9942 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I01 mock treatment 0.216 -0.031 -0.78 0.205 0.00638 0.3 -0.3415 -0.4064 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I02 mock treatment 0.209 -0.038 -0.96 0.205 0.00638 0.3 -0.4666 -0.4631 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I03 mock treatment 0.276 0.029 0.73 0.194 -0.00462 -0.22 0.3635 0.4755 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I04 mock treatment 0.274 0.027 0.68 0.193 -0.00562 -0.27 0.2943 0.4021 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I05 mock treatment 0.272 0.025 0.63 0.2 0.00138 0.07 0.4925 0.7759 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I06 mock treatment 0.274 0.027 0.68 0.206 0.00738 0.35 0.7289 0.9515 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I07 mock treatment 0.348 0.101 2.55 0.199 3.77E-4 0.02 1.8178 0.712 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I08 mock treatment 0.329 0.082 2.07 0.193 -0.00562 -0.27 1.2776 0.6114 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I09 mock treatment 0.333 0.086 2.17 0.193 -0.00562 -0.27 1.3491 0.616 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I10 mock treatment 0.313 0.066 1.67 0.201 0.00238 0.11 1.259 0.753 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I11 mock treatment 0.358 0.111 2.81 0.203 0.00438 0.21 2.1303 0.7572 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I12 mock treatment 0.354 0.107 2.7 0.203 0.00438 0.21 2.0588 0.759 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I13 mock treatment 0.319 0.072 1.82 0.201 0.00238 0.11 1.3662 0.7493 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I14 mock treatment 0.315 0.068 1.72 0.193 -0.00562 -0.27 1.0273 0.5907 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I15 mock treatment 0.357 0.11 2.78 0.204 0.00538 0.25 2.1459 0.7685 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I16 mock treatment 0.26 0.013 0.33 0.204 0.00538 0.25 0.4117 0.992 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I17 mock treatment 0.252 0.00498 0.13 0.189 -0.00962 -0.45 -0.2327 -0.493 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I18 mock treatment 0.304 0.057 1.44 0.192 -0.00662 -0.31 0.7972 0.5408 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I19 mock treatment 0.327 0.08 2.02 0.194 -0.00462 -0.22 1.2753 0.627 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I20 mock treatment 0.317 0.07 1.77 0.194 -0.00462 -0.22 1.0965 0.6151 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I21 mock treatment 0.292 0.045 1.14 0.187 -0.0116 -0.55 0.4155 0.329 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I22 mock treatment 0.241 -0.00602 -0.15 0.195 -0.00362 -0.17 -0.2288 -0.9983 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I23 mock treatment 0.207 -0.04 -1.01 0.193 -0.00562 -0.27 -0.9035 -0.8636 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base I24 mock treatment 0.231 -0.016 -0.41 0.189 -0.00962 -0.45 -0.6081 -0.9983 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J01 mock treatment 0.219 -0.028 -0.71 0.215 0.0164 0.77 0.0464 0.0442 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J02 mock treatment 0.213 -0.034 -0.86 0.195 -0.00362 -0.17 -0.7294 -0.8316 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J03 mock treatment 0.26 0.013 0.33 0.185 -0.0136 -0.64 -0.2234 -0.3091 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J04 mock treatment 0.263 0.016 0.4 0.192 -0.00662 -0.31 0.0642 0.1257 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J05 mock treatment 0.259 0.012 0.3 0.196 -0.00262 -0.12 0.1264 0.3864 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J06 mock treatment 0.277 0.03 0.76 0.202 0.00338 0.16 0.6488 0.8377 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J07 mock treatment 0.265 0.018 0.45 0.189 -0.00962 -0.45 -3.0E-4 -5.0E-4 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J08 mock treatment 0.284 0.037 0.93 0.194 -0.00462 -0.22 0.5065 0.5276 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J09 mock treatment 0.335 0.088 2.22 0.195 -0.00362 -0.17 1.4517 0.6507 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J10 mock treatment 0.323 0.076 1.92 0.196 -0.00262 -0.12 1.2706 0.6601 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J11 mock treatment 0.336 0.089 2.25 0.196 -0.00262 -0.12 1.503 0.6671 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J12 mock treatment 0.331 0.084 2.12 0.199 3.77E-4 0.02 1.5139 0.713 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J13 mock treatment 0.339 0.092 2.33 0.197 -0.00162 -0.08 1.5901 0.6834 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J14 mock treatment 0.293 0.046 1.16 0.194 -0.00462 -0.22 0.6674 0.5643 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J15 mock treatment 0.248 9.76E-4 0.02 0.188 -0.0106 -0.5 -0.3376 -0.6715 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J16 mock treatment 0.294 0.047 1.19 0.196 -0.00262 -0.12 0.7521 0.6299 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J17 mock treatment 0.293 0.046 1.16 0.186 -0.0126 -0.6 0.4 0.3061 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J18 mock treatment 0.24 -0.00702 -0.18 0.184 -0.0146 -0.69 -0.6144 -0.8608 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J19 mock treatment 0.273 0.026 0.66 0.192 -0.00662 -0.31 0.243 0.334 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J20 mock treatment 0.341 0.094 2.38 0.186 -0.0126 -0.6 1.2581 0.5136 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J21 mock treatment 0.323 0.076 1.92 0.193 -0.00562 -0.27 1.1703 0.6035 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J22 mock treatment 0.259 0.012 0.3 0.187 -0.0116 -0.55 -0.1744 -0.278 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J23 mock treatment 0.202 -0.045 -1.14 0.189 -0.00962 -0.45 -1.1266 -0.919 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base J24 mock treatment 0.222 -0.025 -0.63 0.197 -0.00162 -0.08 -0.5016 -0.7871 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K01 mock treatment 0.227 -0.02 -0.51 0.209 0.0104 0.49 -0.0111 -0.0158 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K02 mock treatment 0.203 -0.044 -1.11 0.201 0.00238 0.11 -0.7076 -0.6325 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K03 mock treatment 0.248 9.76E-4 0.02 0.197 -0.00162 -0.08 -0.0368 -0.4566 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K04 mock treatment 0.253 0.00598 0.15 0.205 0.00638 0.3 0.32 0.949 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K05 mock treatment 0.254 0.00698 0.18 0.21 0.0114 0.54 0.505 0.8922 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K06 mock treatment 0.283 0.036 0.91 0.203 0.00438 0.21 0.7895 0.8463 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K07 mock treatment 0.281 0.034 0.86 0.206 0.00738 0.35 0.854 0.9212 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K08 mock treatment 0.277 0.03 0.76 0.208 0.00938 0.44 0.8494 0.9674 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K09 mock treatment 0.277 0.03 0.76 0.201 0.00238 0.11 0.6154 0.8032 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K10 mock treatment 0.254 0.00698 0.18 0.198 -6.23E-4 -0.03 0.1039 0.581 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K11 mock treatment 0.305 0.058 1.47 0.201 0.00238 0.11 1.1159 0.7591 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K12 mock treatment 0.287 0.04 1.01 0.202 0.00338 0.16 0.8276 0.8088 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K13 mock treatment 0.271 0.024 0.61 0.206 0.00738 0.35 0.6752 0.9655 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K14 mock treatment 0.302 0.055 1.39 0.198 -6.23E-4 -0.03 0.962 0.692 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K15 mock treatment 0.289 0.042 1.06 0.196 -0.00262 -0.12 0.6628 0.6203 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K16 mock treatment 0.258 0.011 0.28 0.208 0.00938 0.44 0.5097 0.9746 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K17 mock treatment 0.24 -0.00702 -0.18 0.196 -0.00262 -0.12 -0.2132 -0.9846 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K18 mock treatment 0.252 0.00498 0.13 0.192 -0.00662 -0.31 -0.1324 -0.3925 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K19 mock treatment 0.262 0.015 0.38 0.184 -0.0146 -0.69 -0.2211 -0.2805 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K20 mock treatment 0.271 0.024 0.61 0.196 -0.00262 -0.12 0.341 0.5511 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K21 mock treatment 0.271 0.024 0.61 0.185 -0.0136 -0.64 -0.0267 -0.0302 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K22 mock treatment 0.213 -0.034 -0.86 0.195 -0.00362 -0.17 -0.7294 -0.8316 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K23 mock treatment 0.204 -0.043 -1.09 0.186 -0.0126 -0.6 -1.1911 -0.96 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base K24 mock treatment 0.234 -0.013 -0.33 0.21 0.0114 0.54 0.1475 0.2338 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L01 mock treatment 0.217 -0.03 -0.76 0.209 0.0104 0.49 -0.1899 -0.2101 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L02 mock treatment 0.209 -0.038 -0.96 0.2 0.00138 0.07 -0.6337 -0.6577 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L03 mock treatment 0.209 -0.038 -0.96 0.202 0.00338 0.16 -0.5669 -0.5817 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L04 mock treatment 0.231 -0.016 -0.41 0.199 3.77E-4 0.02 -0.2739 -0.6754 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L05 mock treatment 0.24 -0.00702 -0.18 0.204 0.00538 0.25 0.0542 0.1747 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L06 mock treatment 0.269 0.022 0.56 0.204 0.00538 0.25 0.5726 0.9372 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L07 mock treatment 0.274 0.027 0.68 0.198 -6.23E-4 -0.03 0.4614 0.6759 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L08 mock treatment 0.285 0.038 0.96 0.196 -0.00262 -0.12 0.5912 0.6107 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L09 mock treatment 0.267 0.02 0.51 0.203 0.00438 0.21 0.5034 0.9224 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L10 mock treatment 0.257 0.00998 0.25 0.202 0.00338 0.16 0.2912 0.9757 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L11 mock treatment 0.313 0.066 1.67 0.202 0.00338 0.16 1.2924 0.7713 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L12 mock treatment 0.314 0.067 1.69 0.199 3.77E-4 0.02 1.21 0.7145 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L13 mock treatment 0.266 0.019 0.48 0.203 0.00438 0.21 0.4856 0.9293 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L14 mock treatment 0.284 0.037 0.93 0.202 0.00338 0.16 0.7739 0.816 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L15 mock treatment 0.251 0.00398 0.1 0.197 -0.00162 -0.08 0.0168 0.1331 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L16 mock treatment 0.257 0.00998 0.25 0.203 0.00438 0.21 0.3247 0.9952 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L17 mock treatment 0.307 0.06 1.52 0.199 3.77E-4 0.02 1.0848 0.7154 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L18 mock treatment 0.289 0.042 1.06 0.189 -0.00962 -0.45 0.4288 0.3713 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L19 mock treatment 0.234 -0.013 -0.33 0.194 -0.00462 -0.22 -0.3874 -0.9802 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L20 mock treatment 0.235 -0.012 -0.3 0.19 -0.00862 -0.41 -0.5032 -0.9896 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L21 mock treatment 0.212 -0.035 -0.89 0.192 -0.00662 -0.31 -0.8475 -0.9024 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L22 mock treatment 0.206 -0.041 -1.04 0.203 0.00438 0.21 -0.5871 -0.5551 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L23 mock treatment 0.208 -0.039 -0.99 0.204 0.00538 0.25 -0.5179 -0.5083 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base L24 mock treatment 0.237 -0.01 -0.25 0.206 0.00738 0.35 0.0674 0.1563 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M01 mock treatment 0.233 -0.014 -0.35 0.204 0.00538 0.25 -0.071 -0.1627 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M02 mock treatment 0.208 -0.039 -0.99 0.205 0.00638 0.3 -0.4845 -0.4696 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M03 mock treatment 0.214 -0.033 -0.83 0.203 0.00438 0.21 -0.4441 -0.5163 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M04 mock treatment 0.225 -0.022 -0.56 0.203 0.00438 0.21 -0.2474 -0.4165 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M05 mock treatment 0.231 -0.016 -0.41 0.2 0.00138 0.07 -0.2404 -0.586 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M06 mock treatment 0.257 0.00998 0.25 0.209 0.0104 0.49 0.5252 0.9522 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M07 mock treatment 0.254 0.00698 0.18 0.201 0.00238 0.11 0.2042 0.9763 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M08 mock treatment 0.251 0.00398 0.1 0.205 0.00638 0.3 0.2843 0.8945 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M09 mock treatment 0.257 0.00998 0.25 0.2 0.00138 0.07 0.2244 0.8614 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M10 mock treatment 0.254 0.00698 0.18 0.206 0.00738 0.35 0.3713 0.9501 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M11 mock treatment 0.246 -0.00102 -0.03 0.2 0.00138 0.07 0.0277 0.3958 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M12 mock treatment 0.258 0.011 0.28 0.202 0.00338 0.16 0.3091 0.9655 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M13 mock treatment 0.236 -0.011 -0.28 0.205 0.00638 0.3 0.0161 0.0392 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M14 mock treatment 0.292 0.045 1.14 0.21 0.0114 0.54 1.1844 0.9415 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M15 mock treatment 0.234 -0.013 -0.33 0.193 -0.00562 -0.27 -0.4208 -0.9944 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M16 mock treatment 0.246 -0.00102 -0.03 0.207 0.00838 0.4 0.2617 0.6595 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M17 mock treatment 0.225 -0.022 -0.56 0.197 -0.00162 -0.08 -0.448 -0.797 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M18 mock treatment 0.23 -0.017 -0.43 0.198 -6.23E-4 -0.03 -0.3252 -0.7537 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M19 mock treatment 0.224 -0.023 -0.58 0.19 -0.00862 -0.41 -0.6999 -0.9848 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M20 mock treatment 0.213 -0.034 -0.86 0.204 0.00538 0.25 -0.4285 -0.4777 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M21 mock treatment 0.208 -0.039 -0.99 0.192 -0.00662 -0.31 -0.919 -0.8879 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M22 mock treatment 0.21 -0.037 -0.94 0.198 -6.23E-4 -0.03 -0.6827 -0.729 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M23 mock treatment 0.201 -0.046 -1.16 0.189 -0.00962 -0.45 -1.1445 -0.916 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base M24 mock treatment 0.232 -0.015 -0.38 0.203 0.00438 0.21 -0.1223 -0.2827 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N01 mock treatment 0.229 -0.018 -0.46 0.22 0.0214 1.01 0.3924 0.3539 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N02 mock treatment 0.205 -0.042 -1.06 0.197 -0.00162 -0.08 -0.8055 -0.7562 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N03 mock treatment 0.208 -0.039 -0.99 0.197 -0.00162 -0.08 -0.7519 -0.7598 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N04 mock treatment 0.204 -0.043 -1.09 0.203 0.00438 0.21 -0.6229 -0.5625 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N05 mock treatment 0.205 -0.042 -1.06 0.208 0.00938 0.44 -0.4378 -0.3803 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N06 mock treatment 0.207 -0.04 -1.01 0.205 0.00638 0.3 -0.5024 -0.4758 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N07 mock treatment 0.206 -0.041 -1.04 0.204 0.00538 0.25 -0.5537 -0.5185 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N08 mock treatment 0.208 -0.039 -0.99 0.206 0.00738 0.35 -0.4511 -0.431 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N09 mock treatment 0.201 -0.046 -1.16 0.211 0.0124 0.59 -0.4091 -0.3141 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N10 mock treatment 0.204 -0.043 -1.09 0.205 0.00638 0.3 -0.556 -0.4926 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N11 mock treatment 0.212 -0.035 -0.89 0.203 0.00438 0.21 -0.4798 -0.5277 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N12 mock treatment 0.207 -0.04 -1.01 0.204 0.00538 0.25 -0.5358 -0.5135 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N13 mock treatment 0.212 -0.035 -0.89 0.213 0.0144 0.68 -0.1456 -0.1304 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N14 mock treatment 0.216 -0.031 -0.78 0.195 -0.00362 -0.17 -0.6757 -0.8417 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N15 mock treatment 0.202 -0.045 -1.14 0.209 0.0104 0.49 -0.458 -0.3695 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N16 mock treatment 0.21 -0.037 -0.94 0.208 0.00938 0.44 -0.3485 -0.3364 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N17 mock treatment 0.206 -0.041 -1.04 0.195 -0.00362 -0.17 -0.8545 -0.8129 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N18 mock treatment 0.204 -0.043 -1.09 0.202 0.00338 0.16 -0.6563 -0.5969 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N19 mock treatment 0.213 -0.034 -0.86 0.195 -0.00362 -0.17 -0.7294 -0.8316 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N20 mock treatment 0.206 -0.041 -1.04 0.199 3.77E-4 0.02 -0.7208 -0.6949 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N21 mock treatment 0.207 -0.04 -1.01 0.203 0.00438 0.21 -0.5692 -0.5511 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N22 mock treatment 0.207 -0.04 -1.01 0.196 -0.00262 -0.12 -0.8032 -0.7879 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N23 mock treatment 0.211 -0.036 -0.91 0.202 0.00338 0.16 -0.5311 -0.5744 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base N24 mock treatment 0.236 -0.011 -0.28 0.203 0.00438 0.21 -0.0508 -0.1463 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O01 mock treatment 0.206 -0.041 -1.04 0.202 0.00338 0.16 -0.6205 -0.5913 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O02 mock treatment 0.219 -0.028 -0.71 0.211 0.0124 0.59 -0.0873 -0.095 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O03 mock treatment 0.207 -0.04 -1.01 0.211 0.0124 0.59 -0.3018 -0.2582 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O04 mock treatment 0.213 -0.034 -0.86 0.199 3.77E-4 0.02 -0.5957 -0.6923 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O05 mock treatment 0.209 -0.038 -0.96 0.208 0.00938 0.44 -0.3663 -0.346 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O06 mock treatment 0.211 -0.036 -0.91 0.212 0.0134 0.63 -0.1969 -0.1775 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O07 mock treatment 0.207 -0.04 -1.01 0.202 0.00338 0.16 -0.6026 -0.5883 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O08 mock treatment 0.239 -0.00802 -0.2 0.202 0.00338 0.16 -0.0306 -0.1184 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O09 mock treatment 0.204 -0.043 -1.09 0.224 0.0254 1.2 0.0791 0.0489 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O10 mock treatment 0.208 -0.039 -0.99 0.195 -0.00362 -0.17 -0.8188 -0.8176 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O11 mock treatment 0.226 -0.021 -0.53 0.194 -0.00462 -0.22 -0.5304 -0.9229 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O12 mock treatment 0.228 -0.019 -0.48 0.201 0.00238 0.11 -0.2606 -0.5277 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O13 mock treatment 0.216 -0.031 -0.78 0.209 0.0104 0.49 -0.2078 -0.2246 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O14 mock treatment 0.237 -0.01 -0.25 0.199 3.77E-4 0.02 -0.1666 -0.6558 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O15 mock treatment 0.21 -0.037 -0.94 0.2 0.00138 0.07 -0.6159 -0.6563 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O16 mock treatment 0.213 -0.034 -0.86 0.214 0.0154 0.73 -0.0943 -0.0837 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O17 mock treatment 0.205 -0.042 -1.06 0.201 0.00238 0.11 -0.6718 -0.6288 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O18 mock treatment 0.229 -0.018 -0.46 0.201 0.00238 0.11 -0.2428 -0.5173 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O19 mock treatment 0.217 -0.03 -0.76 0.187 -0.0116 -0.55 -0.9253 -0.9874 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O20 mock treatment 0.214 -0.033 -0.83 0.196 -0.00262 -0.12 -0.6781 -0.8033 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O21 mock treatment 0.218 -0.029 -0.73 0.2 0.00138 0.07 -0.4728 -0.6419 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O22 mock treatment 0.214 -0.033 -0.83 0.2 0.00138 0.07 -0.5444 -0.65 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O23 mock treatment 0.217 -0.03 -0.76 0.198 -6.23E-4 -0.03 -0.5576 -0.734 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base O24 mock treatment 0.238 -0.00902 -0.23 0.213 0.0144 0.68 0.3193 0.4453 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P01 mock treatment 0.254 0.00698 0.18 0.232 0.0334 1.58 1.2404 0.7813 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P02 mock treatment 0.232 -0.015 -0.38 0.208 0.00938 0.44 0.0449 0.0768 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P03 mock treatment 0.222 -0.025 -0.63 0.215 0.0164 0.77 0.1001 0.1001 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P04 mock treatment 0.22 -0.027 -0.68 0.198 -6.23E-4 -0.03 -0.5039 -0.7369 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P05 mock treatment 0.227 -0.02 -0.51 0.21 0.0114 0.54 0.0223 0.0302 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P06 mock treatment 0.218 -0.029 -0.73 0.203 0.00438 0.21 -0.3726 -0.4887 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P07 mock treatment 0.22 -0.027 -0.68 0.204 0.00538 0.25 -0.3034 -0.4162 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P08 mock treatment 0.22 -0.027 -0.68 0.199 3.77E-4 0.02 -0.4705 -0.6884 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P09 mock treatment 0.226 -0.021 -0.53 0.21 0.0114 0.54 0.0044 0.0059 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P10 mock treatment 0.22 -0.027 -0.68 0.201 0.00238 0.11 -0.4037 -0.583 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P11 mock treatment 0.223 -0.024 -0.61 0.207 0.00838 0.4 -0.1495 -0.2061 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P12 mock treatment 0.217 -0.03 -0.76 0.206 0.00738 0.35 -0.2902 -0.3474 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P13 mock treatment 0.219 -0.028 -0.71 0.201 0.00238 0.11 -0.4215 -0.5876 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P14 mock treatment 0.221 -0.026 -0.66 0.205 0.00638 0.3 -0.2521 -0.3483 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P15 mock treatment 0.216 -0.031 -0.78 0.21 0.0114 0.54 -0.1743 -0.1833 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P16 mock treatment 0.213 -0.034 -0.86 0.205 0.00638 0.3 -0.3951 -0.4335 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P17 mock treatment 0.221 -0.026 -0.66 0.205 0.00638 0.3 -0.2521 -0.3483 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P18 mock treatment 0.211 -0.036 -0.91 0.208 0.00938 0.44 -0.3306 -0.3264 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P19 mock treatment 0.213 -0.034 -0.86 0.208 0.00938 0.44 -0.2948 -0.3047 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P20 mock treatment 0.214 -0.033 -0.83 0.205 0.00638 0.3 -0.3772 -0.4249 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P21 mock treatment 0.223 -0.024 -0.61 0.207 0.00838 0.4 -0.1495 -0.2061 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P22 mock treatment 0.213 -0.034 -0.86 0.197 -0.00162 -0.08 -0.6625 -0.7671 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P23 mock treatment 0.233 -0.014 -0.35 0.215 0.0164 0.77 0.2967 0.3485 1051.0033 Calc(E1-E2)(1051.0033) HemeDetoxification 1051.0033.Base P24 mock treatment 0.255 0.00798 0.2 0.216 0.0174 0.82 0.7235 0.8553