smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(c1ccc(Cl)c(Cl)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@H]21 6252844 VNVRJLCCWPECFJ-XOBRGWDASA-N 400.261 5.284 0 30 HKAC COc1ccccc1C1CCN(C(=O)CSCc2cccc3ccccc23)CC1 4336232 QKMMKYJSORKWKO-UHFFFAOYSA-N 405.563 5.488 0 30 HKAC O=C(C[C@@H](c1ccccc1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 31879169 ORMJQSPHTHSBLF-VWLOTQADSA-N 418.968 5.206 0 30 HKAC COc1ccccc1C1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 4299565 SHUOCEUWDNZWRK-UHFFFAOYSA-N 401.535 5.751 0 30 HKAC Cc1cccc(Cl)c1NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 4324523 CXAQLSDDHPZFDO-UHFFFAOYSA-N 415.324 5.204 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253497992 YGJKELZDRWFHOR-KOFPVSHOSA-N 404.679 6.584 0 30 HKAC O=C(O)C[C@@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1 958743183 RCMIREQGPGLFQT-SFHVURJKSA-N 407.510 5.196 0 30 HKAC O=C(CC=NOCc1c(Cl)cccc1Cl)Oc1ccc(Cl)cc1Cl 4090004 ZVUUOWQEGNKERE-UHFFFAOYSA-N 407.080 5.798 0 30 HKAC Clc1ccc(Sc2ccc(C=NOCc3ccc(Cl)cc3Cl)cn2)cc1 254683171 RQYHBXUQJWIFCI-UHFFFAOYSA-N 423.752 6.744 0 30 HKAC Cc1ccc(CSc2nnc(C=Cc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2265279087 UJUAYTUNYGERKI-UHFFFAOYSA-N 417.965 6.692 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCc2sccc2[C@@H]1C 1024462 AVVHMDNJONXGCE-JTQLQIEISA-N 422.337 6.170 0 30 HKAC Fc1ccc(NC(=S)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 4299384 CFRUILDDWJJURK-UHFFFAOYSA-N 412.361 5.037 0 30 HKAC Cc1ccc([S@@](C)(=O)=NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1 13466437 VNBGLRSCXJINFF-XMMPIXPASA-N 413.973 5.017 0 30 HKAC Cc1nn(S(=O)(=O)c2ccccc2)c(C)c1Cc1csc2ccc(Cl)cc12 1040608 GUHAFTSVGGBZSP-UHFFFAOYSA-N 416.955 5.196 0 30 HKAC O=C(CC=NOCc1c(Cl)cccc1Cl)Nc1ccc(Br)cc1 254398493 DOIDLGYSKWZPPY-UHFFFAOYSA-N 416.102 5.287 0 30 HKAC O=C(c1ccc(Cl)c(Cl)c1)N1OC[C@H]2COc3ccc4ccccc4c3[C@@H]21 6252846 VNVRJLCCWPECFJ-JLTOFOAXSA-N 400.261 5.284 0 30 HKAC CCOC(=O)c1cc(NC(=O)Nc2ccccc2)ccc1Oc1cncc(Cl)c1 1031429 REVHNLVLISABLI-UHFFFAOYSA-N 411.845 5.348 0 30 HKAC O=C(Nc1ccccc1)OCCSCc1ccc2nc(C(F)(F)F)ccc2c1 3129142 RWPQTLFUPVRZJW-UHFFFAOYSA-N 406.429 5.736 0 30 HKAC CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](N(C)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 267324795 CXGYCNAPCKUBJN-HPFWDUFFSA-N 417.678 6.467 0 30 HKAC COC(=O)c1sc(C(C)(C)C)cc1CS(=O)(=O)c1cc(C)c(Cl)cc1C 1034965 YJIXTBHLNMZQHO-UHFFFAOYSA-N 414.976 5.076 0 30 HKAC COc1cc2c(cc1OC)[C@H](C)N(C(=S)Nc1cc(Cl)ccc1Cl)CC2 1038008 GZHYUZYMYXPQTR-NSHDSACASA-N 411.354 5.327 0 30 HKAC O=c1c(Cc2ccc(Br)cc2)c(-c2ccccc2)sc2ccccc12 4344312 NNPRQYWRFHCPQC-UHFFFAOYSA-N 407.332 6.282 0 30 HKAC CC(=O)Oc1ccc(C(=C2CCCc3ccccc32)c2ccc(OC(C)=O)cc2)cc1 5434345 OSJWIKDAHOHHIB-UHFFFAOYSA-N 412.485 5.833 0 30 HKAC CCCC[C@H](CC)COC(=O)CCCCCCCCCCCCCCCCC[O] 100128514 LTJMJGOPOGNLRK-VWLOTQADSA-N 411.691 8.418 0 30 HKAC Cc1cc(C(=O)/C=C(/c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(N)=O 203650849 NTKPADSMPAMOOQ-NVNXTCNLSA-N 402.199 5.229 0 30 HKAC O=C(Nc1ccc(Oc2c(Cl)cccc2Cl)nc1)c1ccc2c(c1)CCO2 1034324 JVQSYWFWCTTWBQ-UHFFFAOYSA-N 401.249 5.368 0 30 HKAC Nc1cc(-c2ccc(OC(F)(F)F)cc2)nn1-c1cc(C(F)(F)F)ccc1Cl 12369534 RCBLXSXXOQEFDM-UHFFFAOYSA-N 421.728 5.692 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]21C 263619341 YEYCQJVCAMFWCO-DODVTEIESA-N 414.674 7.569 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC 33609361 IUYBJQLDYPVZHG-FCHUYYIVSA-N 418.618 7.213 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(C(C)(C)C)cc1 4377472 AHMLLEUEIJSJSU-UHFFFAOYSA-N 403.309 6.507 0 30 HKAC Cc1ccc(NC(=O)c2c(F)cccc2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1 1036276 UDBDDIMJTCZVQF-UHFFFAOYSA-N 417.267 5.946 0 30 HKAC O=C1c2ccccc2O[C@H](c2ccccc2)[C@]12N=NC[C@@H]2c1ccc(Cl)cc1Cl 13465789 MIPAISKJWUAMTD-SXSPYAJSSA-N 423.299 6.298 0 30 HKAC CC(=NOC(=O)Nc1ccc(Cl)cc1)c1sc(-c2ccc(Cl)cc2)nc1C 254757467 SAKLQNPZWBUYGG-UHFFFAOYSA-N 420.321 6.398 0 30 HKAC CC(C)(C)OC(=O)N1CCC[C@H]([C@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059857 YEHLESCICRYFPD-SQJMNOBHSA-N 411.542 5.120 0 30 HKAC Clc1ccc(Cn2c(C=Cc3ccccc3Cl)nc3ccccc32)c(Cl)c1 2265278882 OSTKDGIJIUIWIN-UHFFFAOYSA-N 413.735 7.215 0 30 HKAC O=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 1026487 LAYNMTNWKJJNHD-UHFFFAOYSA-N 400.187 5.450 0 30 HKAC Clc1ccc(OCc2noc(COc3ccc(Cl)cc3Cl)n2)c(Cl)c1 12368830 OSMXVRALUXVMDT-UHFFFAOYSA-N 420.079 5.841 0 30 HKAC Cc1c(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)sc2ccc(Cl)cc12 1034015 CFJACDALIPPACZ-UHFFFAOYSA-N 420.987 5.654 0 30 HKAC Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2SCc2ccccc2)cc1 1040911 WVNGZBTVEHKGOQ-UHFFFAOYSA-N 403.956 5.742 0 30 HKAC COc1cc(CC[C@H](C)NC(=O)C2CCCCC2)ccc1OC(=O)C1CCCCC1 4343792 MGXMJSNIEQFFOY-SFHVURJKSA-N 415.574 5.199 0 30 HKAC O=C(O)CS[C@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 4344316 ATDBZRATEOLXGE-MRXNPFEDSA-N 403.714 5.779 0 30 HKAC O=C(Oc1c(Cl)cc(Cl)cc1Cl)Oc1c(Cl)cc(Cl)cc1Cl 1597746 JOJNCSKBTSMKKW-UHFFFAOYSA-N 420.890 7.185 0 30 HKAC CCc1cc2c(cc1C(=O)CSc1ccc(Cl)cc1)C(C)(C)CCC2(C)C 3161774 UNYVNXYPAVAMAK-UHFFFAOYSA-N 401.015 7.226 0 30 HKAC Cc1c(C(=O)COC(=O)c2ccc(Cl)cc2Cl)sc2ccc(Cl)cc12 2148128 UVZSRIUENWKIMN-UHFFFAOYSA-N 413.709 6.210 0 30 HKAC O=C(C[C@H](c1ccccc1)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1 31879172 ORMJQSPHTHSBLF-RUZDIDTESA-N 418.968 5.206 0 30 HKAC COC(=O)c1sc2c(c1NC(=O)c1ccccc1)CSc1ccc(Cl)cc1-2 1039430 CDQPNSOEZWDWAV-UHFFFAOYSA-N 415.923 5.713 0 30 HKAC Clc1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1 2148166 VEUWZYOUTVYCGB-UHFFFAOYSA-N 405.997 6.521 0 30 HKAC O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1 4390665 IAULQIUPEIDFCY-UHFFFAOYSA-N 409.165 5.963 0 30 HKAC O=C(O)c1ccc(OCCCCCCCCCCOc2ccc(Cl)cc2)cc1 6092725 XXFBIRVSYOOALG-UHFFFAOYSA-N 404.934 6.617 0 30 HKAC CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 2265351942 OFJRPUXCMAZTHL-VULPJVDNSA-N 416.690 7.461 0 30 HKAC COc1ccc(NC(=O)c2ccccc2Sc2ccccc2COC(C)=O)cc1 1045341 NLQHDOZAXDZLCC-UHFFFAOYSA-N 407.491 5.162 0 30 HKAC COc1ccc(NC(=O)NCc2c(-c3ccccc3)noc2C)cc1OC1CCCC1 1025389 LGMNJHUCNCGVBQ-UHFFFAOYSA-N 421.497 5.302 0 30 HKAC Cc1onc(-c2ccccc2)c1-c1nc(CSc2ccc(C(F)(F)F)cn2)no1 1046733 ORJZGLFLJIJUPB-UHFFFAOYSA-N 418.400 5.406 0 30 HKAC Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3csc(-c4ccccc4)n3)C2)cc1 4367334 CWPPAQYJFVVTDX-HSZRJFAPSA-N 415.949 6.819 0 30 HKAC CC[C@@H](C)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1 33884531 ZUMUGQUYHYIFGL-OAQYLSRUSA-N 404.550 7.151 0 30 HKAC Cc1c(C)c(C)c(CSc2ccccc2N[C@@H]2OC(=O)c3ccccc32)c(C)c1C 3185768 SNCWOHVUIOUNFY-RUZDIDTESA-N 417.574 6.802 0 30 HKAC Cc1ccsc1/C=C/c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1 4324013 MNVRCBMRUANFLO-NSCUHMNNSA-N 404.335 6.315 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@@H](C)CC 5822065 RPEMFIXNDWKIKW-BDTNDASRSA-N 418.618 7.069 0 30 HKAC O=C(Nc1ccccc1Cl)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 4390403 NCJNDLNQZXSRME-UHFFFAOYSA-N 400.183 6.525 0 30 HKAC O=C(O)c1cc(Nc2ccccc2Cl)c(C(=O)O)cc1Nc1ccccc1Cl 31308762 LASWYZAZWDFPSC-UHFFFAOYSA-N 417.248 5.877 0 30 HKAC C=CC(=O)NCCCCCCCCCCCCCCCCCCS(=O)(=O)O 141867010 FCURXVNBEGSXLT-UHFFFAOYSA-N 403.629 5.418 0 30 HKAC FC(F)(F)c1cccc(Cn2c(C=Cc3ccc(Cl)cc3)nc3ccccc32)c1 2265276483 JRZVCVCCYKZXPM-UHFFFAOYSA-N 412.842 6.927 0 30 HKAC O=C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Oc1ccccc1 1038232 CTUJEQGZRAJGHZ-UHFFFAOYSA-N 408.323 5.210 0 30 HKAC CC(C)c1ccc(S(=O)(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1 1043432 FYGLTZAUGHMXOD-UHFFFAOYSA-N 402.903 5.452 0 30 HKAC CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@@H](CCc2ccccc2)C1 101774345 NXIXBHMKUKUWCV-WUFINQPMSA-N 400.606 7.520 0 30 HKAC biogenic FC(F)(F)c1cc(SCc2c(Cl)cccc2Cl)cc(C(F)(F)F)c1 3179834 GKMVRGVOPJKAFL-UHFFFAOYSA-N 405.190 7.323 0 30 HKAC FC(F)(F)c1cnc(CSc2nccc(C=Cc3ccccc3)n2)c(Cl)c1 2265278782 FSSKGCVOEKIGHZ-UHFFFAOYSA-N 407.848 6.007 0 30 HKAC Cc1ccc(-c2nc(NC(=O)c3cc(C(C)(C)C)nn3C)sc2C)cc1Cl 1034160 XRLOEBOULFNKLQ-UHFFFAOYSA-N 402.951 5.364 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1cccs1 1035641 SVMDYRSUXCTOCR-NQIIRXRSSA-N 407.926 5.957 0 30 HKAC FC(F)(F)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1 4389081 GRCBTWGDLTXBPE-CVDCTZTESA-N 409.476 7.236 0 30 HKAC CCCCOC(=O)C[C@@H](C(=O)OCCCC)P(=O)(OCCCC)OCCCC 5821384 GGOVRPUILUBRCW-SFHVURJKSA-N 422.499 5.258 0 30 HKAC CC(C)=CCC/C(C)=C/COC(Cc1ccccc1)OC/C=C(\C)CCC=C(C)C 17327631 KJTMVMCIPAJMOH-XUWUHCBVSA-N 410.642 7.974 0 30 HKAC Cc1c(COC(=O)[C@@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 2265267917 OMFRMAHOUUJSGP-ICSRJNTNSA-N 422.874 6.662 0 30 HKAC Cc1c(C)c(C)c(CSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1C 4323703 VCYJUDUVIYZVOY-UHFFFAOYSA-N 406.435 7.559 0 30 HKAC CC(C)c1ccc(NC(=O)c2csc(Cc3c(Cl)cccc3Cl)n2)cc1 12369679 SASZCAFOFBMEIA-UHFFFAOYSA-N 405.350 6.416 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(Cl)c(Cl)c1 3170799 YPCGPSIDBQCNEW-UHFFFAOYSA-N 417.075 6.483 0 30 HKAC Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(Cl)cc3Cl)cc2)cc1 4118230 ZFKAZDNJAITUFA-UHFFFAOYSA-N 411.284 6.417 0 30 HKAC biogenic COC(=O)c1scc2c(Sc3ccc(Cl)cc3)cc(C(F)(F)F)nc12 1039344 JISAEOLZVKBTMY-UHFFFAOYSA-N 403.834 5.906 0 30 HKAC O=C(O)C[C@H](CNC(=O)OCC1c2ccccc2-c2ccccc21)C1CCCCC1 958743182 RCMIREQGPGLFQT-GOSISDBHSA-N 407.510 5.196 0 30 HKAC CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5 2265351941 OFJRPUXCMAZTHL-ITWQDKSZSA-N 416.690 7.461 0 30 HKAC Clc1ccc(SCc2nc(COc3c(Cl)cccc3Cl)no2)cc1 1047725 POGBWGCYJXCLSQ-UHFFFAOYSA-N 401.702 5.901 0 30 HKAC Cc1nc(-c2ccccc2)nc2sc(C(=O)c3cccc(C(F)(F)F)c3)c(C)c12 2146171 WVZNFJZWDVMURQ-UHFFFAOYSA-N 412.436 6.225 0 30 HKAC Cc1c(CC(=O)[C@@H]2[C@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 21983887 URDFVRKNOVHDTP-KKEMCUSMSA-N 406.875 6.731 0 30 HKAC O=C(O)[C@@H]1[C@@H](C(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)[C@H]2C=C[C@H]1C2 100394552 REVBLZAZWLUZFW-KFMSBCHRSA-N 418.276 5.247 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1cccs1 1035639 SVMDYRSUXCTOCR-WIYYLYMNSA-N 407.926 5.957 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1 1035043 CZVOGSNEDKVQBN-IBGZPJMESA-N 403.334 6.235 0 30 HKAC O=C1CC(c2ccc(Cl)cc2Cl)CC(=O)N1c1cc(Cl)cc(Cl)c1 253408435 XXUORQJQUZTBHM-UHFFFAOYSA-N 403.092 5.737 0 30 HKAC Cc1ccc(N=NC(=NNc2ccc(C)cc2)C(=O)Nc2ccc(Cl)cc2)cc1 254502125 XPIIOPUBQIRMJD-UHFFFAOYSA-N 405.889 6.105 0 30 HKAC CC(=NOC(=O)Nc1cccc(Cl)c1)c1sc(-c2ccc(Cl)cc2)nc1C 254737770 PJLZTYFACAOIIH-UHFFFAOYSA-N 420.321 6.398 0 30 HKAC Cc1c(/C=C/c2ccnc(SCC(=O)Nc3ccccc3)n2)sc2ccccc12 4365917 ZDWAGTUYLHSNIO-VAWYXSNFSA-N 417.559 5.901 0 30 HKAC CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@@H](c1ccccc1)CC2=O 1037839 FCOUCTODNTVXJR-GOSISDBHSA-N 422.571 6.130 0 30 HKAC Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccc(C(C)C)cc1 1028255 DVJMLMRBXHEUAR-UHFFFAOYSA-N 413.930 5.554 0 30 HKAC Cc1cc(Cl)ccc1[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 235846774 HMYNACIFUIXQDZ-JOCHJYFZSA-N 421.880 5.313 0 30 HKAC Cc1ccc(Cl)cc1NC(=S)Nc1ccc(-n2nccc2C(F)(F)F)cc1 1023279 HYCJQPNLBORLQT-UHFFFAOYSA-N 410.852 5.662 0 30 HKAC COc1ccc(Oc2ncccc2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 1043397 LRPIYOZOARAGGL-UHFFFAOYSA-N 404.344 5.033 0 30 HKAC COc1ccc(Oc2cccc(Cl)c2CNC(=O)Nc2ccc(Cl)cc2)cc1 1024365 COSFXHNEANPJLT-UHFFFAOYSA-N 417.292 6.116 0 30 HKAC CCOC(=O)c1cc(CC(C)C)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl 14985407 MCDGHPVTLXSKCZ-UHFFFAOYSA-N 409.235 5.573 0 30 HKAC Brc1ccc(Oc2c(Br)cccc2Br)cc1 38845854 TYDVYKIQSZGUMV-UHFFFAOYSA-N 406.899 5.766 0 30 HKAC Clc1ccccc1C=Cc1nc2c(Oc3ccccc3)cccc2c2c1CCS2 2265279408 URMLRQGKYQHVOZ-UHFFFAOYSA-N 415.945 7.499 0 30 HKAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OCCO1 2265351695 HXAKLOQIIUGBBR-NVNANWAMSA-N 402.575 5.072 0 30 HKAC O=C(Sc1ccc(Cl)cc1Cl)c1csc(-c2ccc3nonc3c2)n1 1039244 NYAAKSAOAKTYFH-UHFFFAOYSA-N 408.291 5.586 0 30 HKAC O=C(Oc1ccc(Cl)cc1)c1cccc(C(=O)Oc2ccc(Cl)cc2)c1F 3171117 OCTBUYBYBDRQGE-UHFFFAOYSA-N 405.208 5.571 0 30 HKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 254818610 IRKWKGIZXMXGDM-UHFFFAOYSA-N 401.087 5.531 0 30 HKAC Cc1ccc2nc(-c3ccc(NC(=O)c4cc(C(C)(C)C)nn4C)cc3)sc2c1 1032494 ZAXSIZJTEQRRDR-UHFFFAOYSA-N 404.539 5.555 0 30 HKAC CSc1noc(-c2ccc(Cl)cc2)c1C(=O)NC(=O)Nc1ccccc1Cl 1037534 LCCGLPAOLLBADK-UHFFFAOYSA-N 422.293 5.332 0 30 HKAC O=C(Nc1ccc(-c2cn3c(n2)SCC3)cc1)c1cccnc1Oc1ccccc1 4332935 ZWBXZNFVENGCOQ-UHFFFAOYSA-N 414.490 5.095 0 30 HKAC COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)c2cccc(C)c2)cc1OC 4050972 BJINLCWZWZNKMX-UHFFFAOYSA-N 421.500 5.929 0 30 HKAC Cc1nc(-c2ccccc2)nc(OC(=O)N(C)C)c1Oc1ccc(Cl)cc1Cl 1047917 BTYNYUCPDXEUNS-UHFFFAOYSA-N 418.280 5.612 0 30 HKAC Cc1ccc(C)c(COc2c(-c3ccccc3)c(=O)n3c4c(cc(C)cc24)CCC3)c1 3466879 UFXSSCAMHNRSHL-UHFFFAOYSA-N 409.529 6.119 0 30 HKAC CC1(C)CCC(C)(C)c2cc(-c3csc(CS(=O)(=O)C(C)(C)C)n3)ccc21 4390768 AGHXGCFTGJRFTP-UHFFFAOYSA-N 405.629 5.872 0 30 HKAC COc1cccc([C@]2(O)CCCC[C@H]2CN(Cc2ccccc2)Cc2ccccc2)c1 22056781 UUCCCVCIZKKOEK-XTEPFMGCSA-N 415.577 5.775 0 30 HKAC in-vitro COc1cc2c(Oc3ccc4[nH]c(C)cc4c3C)ccnc2cc1OCC1(N)CC1 669367215 OZLJKMCBUMHREB-UHFFFAOYSA-N 403.482 5.004 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 96029896 CZDKQKOAHAICSF-KIEOJGJWSA-N 402.663 6.360 0 30 HKAC O=C(Cc1cc(Br)sc1Br)Nc1ccccc1Cl 1047528 HSRMEAQXQXSMSG-UHFFFAOYSA-N 409.530 5.108 0 30 HKAC Cc1nc2scc(-c3ccc(Cl)cc3)n2c(=O)c1Oc1ccc(Cl)cc1 1047931 VLWVCJBDWVUUIU-UHFFFAOYSA-N 403.290 5.831 0 30 HKAC O=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)c(C(F)(F)F)s1 2154375 XPNXPTIDGUHKLR-UHFFFAOYSA-N 417.235 6.960 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC[C@@H]1CC1(Cl)Cl 1024238 HUNXVZJDORZDCS-SECBINFHSA-N 408.112 5.271 0 30 HKAC O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1034066 ZJBDPOXZYYASQD-UHFFFAOYSA-N 417.170 6.045 0 30 HKAC Cc1cc2nc(CCN(C(=O)NC3CCCC3)c3ccc(F)cc3F)[nH]c2cc1C 45235279 DFLBURYYTFWWSE-UHFFFAOYSA-N 412.484 5.159 0 30 HKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(=O)NCC1CC1 1032802 XBAQWQBLNGVUHA-UHFFFAOYSA-N 415.493 5.049 0 30 HKAC CC(C)(C)c1ccc(NC(=O)C[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)cc1 4377488 ROBFIANUBPELGM-ZDUSSCGKSA-N 408.325 5.878 0 30 HKAC CC(C)(C)c1cc2[nH]c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(=O)n2n1 1038726 APGIZLUAGAODEM-UHFFFAOYSA-N 403.326 5.025 0 30 HKAC CCCCCC1CCC([C@H]2CC[C@H](c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1 299803310 HRTSRDFZYBCCMA-UUNIZHOLSA-N 424.619 9.292 0 30 HKAC O=C(Nc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)c(C(F)(F)F)s1 2154372 YHUOBMXRDLQVOH-UHFFFAOYSA-N 415.358 6.705 0 30 HKAC COc1c(Br)csc1-c1nc(-c2ccc(C(F)(F)F)cc2)no1 1027142 YIAWGSCTRDFOMG-UHFFFAOYSA-N 405.195 5.255 0 30 HKAC O=C1/C(=C/c2ccc(Cl)cc2)N=C(c2ccccc2)N1CCc1ccc(Cl)cc1 8648219 ZLNPEIFTIYNQSM-JWGURIENSA-N 421.327 5.866 0 30 HKAC CCCc1c(C(=O)Sc2ccc(Br)cc2)cnn1-c1ccccc1 1026521 JZJWQPUONMYQJD-UHFFFAOYSA-N 401.329 5.520 0 30 HKAC O=C(Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1)[C@H]1C[C@H]1C(=O)O 4300735 NVHUCGSFCRBKBT-ZWKOTPCHSA-N 414.889 5.234 0 30 HKAC Cc1nc(C(F)(F)F)ccc1-c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 1023662 YOHSSSUIKRDHCY-UHFFFAOYSA-N 413.808 5.087 0 30 HKAC CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1cc(C)c(Cl)cc1C 1027875 LRYNXXJSVNOBFJ-UHFFFAOYSA-N 419.955 5.689 0 30 HKAC C[C@]12CC[C@@H]3[C@H](CC4=Nc5ccccc5SC5=C4[C@]3(C)CCC5=O)[C@@H]1CCC2=O 38427232 LTWVHACDHFDERV-UXSSUMFSSA-N 405.563 5.903 0 30 HKAC O=C(O)c1cc(Nc2ccc(Cl)cc2)c(C(=O)O)cc1Nc1ccc(Cl)cc1 31490262 LVTSHUZPPLHMEB-UHFFFAOYSA-N 417.248 5.877 0 30 HKAC O=C(NCc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 1535645641 FGKZQBJHVBLRKV-UHFFFAOYSA-N 423.468 5.577 0 30 HKAC O=C(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)F)cc1 12340415 ABFFAXAUDJIANV-UHFFFAOYSA-N 412.127 5.739 0 30 HKAC C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1 914431329 KRTIYQIPSAGSBP-KLAILNCOSA-N 410.920 6.576 0 30 HKAC in-vitro Cc1cc(Nc2ccc(F)cc2F)nc(SCc2c(Cl)cccc2Cl)n1 3138348 NFHXMCJXIWPFCP-UHFFFAOYSA-N 412.292 6.406 0 30 HKAC CCCCC[C@@H](CC)OC(=O)CCCCCCCCCCCCCCCCCO 59263942 NFWSWTPQAMQMPE-RUZDIDTESA-N 412.699 8.122 0 30 HKAC CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312 139433481 DSVYQBSADVVKNY-VJENCBHGSA-N 400.691 7.733 0 30 HKAC O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2c1OCCCO2 1025568 HNOOESVXWOOHCI-UHFFFAOYSA-N 402.475 5.377 0 30 HKAC CCSc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)cc1Cl 1043052 UCQLAOHFQNYHIE-UHFFFAOYSA-N 409.260 5.449 0 30 HKAC O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cc(Cl)cc12)[C@H]1CCCCN1 32099682 LKPNSNZUBSVOAW-DOMZBBRYSA-N 412.761 5.101 0 30 HKAC COc1ccc(C(=NOCc2ccc(C)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254573835 ZXOATCSQKGNJET-DNQXCXABSA-N 405.925 6.382 0 30 HKAC CC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3cc4ccccc4s3)cn2)cc1 4307577 PROZWGHJKKMVRV-UHFFFAOYSA-N 417.534 7.030 0 30 HKAC C/C=C/c1ccc(OCC)c(OC[C@H](O)CNC(c2ccccc2)c2ccccc2)c1 44709806 WQTKWGUIFPHNPG-KGSFWKQMSA-N 417.549 5.237 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCC[C@H]1CC1(Cl)Cl 1024236 HUNXVZJDORZDCS-VIFPVBQESA-N 408.112 5.271 0 30 HKAC CCCCCC[C@@H](CCCCCCCCCCC(=O)OCCOC)OC(C)=O 5820457 QVEPPTMINGAUIA-QFIPXVFZSA-N 400.600 5.979 0 30 HKAC CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)CCC1 33954323 XILISIALPJYAMY-GTCOHCSCSA-N 413.602 6.134 0 30 HKAC O=C(CSc1nncn1-c1ccc(C(F)(F)F)cc1)c1cc2ccccc2o1 1028487 PAJKMRIKQGFZMB-UHFFFAOYSA-N 403.385 5.007 0 30 HKAC CCCC[C@@H](CC)COC(=O)CCCCCCCCCCCCCCCCC[O] 100128510 LTJMJGOPOGNLRK-RUZDIDTESA-N 411.691 8.418 0 30 HKAC Cc1ccc(I)cc1C(=O)c1ccc(-c2ccccc2F)s1 214492895 MQPLRJKMRUEOLX-UHFFFAOYSA-N 422.262 5.698 0 30 HKAC O=C1Nc2ccc(Cl)cc2C1=Cc1cnc(N2CCC(C(F)(F)F)CC2)s1 2265279525 GGCMFGWMWZQALR-UHFFFAOYSA-N 413.852 5.068 0 30 HKAC O=C(CSc1ssc(=S)c1-c1ccccc1)Nc1ccc(Cl)cc1 2153188 OXQPBPQWHUYHAN-UHFFFAOYSA-N 410.010 6.590 0 30 HKAC Clc1ccc(OCc2nc3ccccc3n2Cc2ccccc2Cl)c(Cl)c1 8636791 MGGXLVHHRJFILN-UHFFFAOYSA-N 417.723 6.624 0 30 HKAC CCC[C@@H](COc1ccc(Br)cc1)Oc1ccc(Br)cc1 96341953 PGBFHCOTDXMQHL-KRWDZBQOSA-N 414.137 5.838 0 30 HKAC COc1ccc(C(=NOCc2ccc(C)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254573832 ZXOATCSQKGNJET-BJKOFHAPSA-N 405.925 6.382 0 30 HKAC c1cc2c(cc1-c1csc(-c3ccc(C4SCCS4)cc3)n1)OCCCO2 4390740 GWNNDYDHIPHFJC-UHFFFAOYSA-N 413.589 6.117 0 30 HKAC COc1ccc(N2C(=O)C=C(c3ccc(F)cc3)C2=CNc2ccc(Cl)cc2)cc1 2265279103 AYKJWSPMOMQGSU-UHFFFAOYSA-N 420.871 5.871 0 30 HKAC Cc1cc(NC(=O)C=Cc2cccc(Oc3ccccc3)c2)ccc1Br 2265279597 CYBABSZUNJQWCY-UHFFFAOYSA-N 408.295 6.202 0 30 HKAC O=S(=O)(NCc1csc2ccc(Cl)cc12)c1cc(Cl)sc1Cl 1032482 ZIZZAFKDSZLKTI-UHFFFAOYSA-N 412.772 5.402 0 30 HKAC CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 33820610 PUGBZUWUTZUUCP-ZRKHGVCBSA-N 400.691 7.635 0 30 HKAC in-vitro CC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 1027867 HASMYTKKVYZUJF-UHFFFAOYSA-N 409.891 5.211 0 30 HKAC C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)S1 1044323 CZPYFPOZETXJKO-JTQLQIEISA-N 414.745 6.177 0 30 HKAC Cc1c(-c2ccccc2)oc2c(C(=O)OCCN(C(C)C)C(C)C)cccc2c1=O 2026608 PPZDMJCHEXUTND-UHFFFAOYSA-N 407.510 5.044 0 30 HKAC CC(C)(C)[C@@H]1C[C@H](C(=O)O)CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1554771512 OCOCFUZFDPQAJY-DLBZAZTESA-N 407.510 5.004 0 30 HKAC Cc1cc(C2=NO[C@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O 59871101 KBWVSPGZOPXKRR-QGZVFWFLSA-N 418.198 5.582 0 30 HKAC c1ccc(C(c2ccccc2)=c2ccc(=C(c3ccccc3)c3ccccc3)s2)cc1 2507548 KZPPGHCYZIASDR-UHFFFAOYSA-N 414.573 6.243 0 30 HKAC Cc1nc(-c2nc(-c3ccnc(SCc4ccccc4Cl)n3)cs2)cs1 12369727 YPIWKGQEDCOUQZ-UHFFFAOYSA-N 416.984 5.978 0 30 HKAC CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 2265351944 OFJRPUXCMAZTHL-XEOJPQTASA-N 416.690 7.461 0 30 HKAC Cc1noc(C)c1C(=O)N1CCc2sccc2[C@H]1c1ccc(C(F)(F)F)cc1 1035071 PIFYUFBTEDWLPC-GOSISDBHSA-N 406.429 5.160 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@@H]3CC[C@]12C 2265351630 OSPYNJYSTBNWEX-BEBJMCMUSA-N 402.707 7.859 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5S[C@@H]5C(=O)CC[C@@]3(C)[C@@H]45)[C@@H]1CCC2=O 2265351830 ULJLEUVZNALJSD-QGHCGXHKSA-N 407.579 5.634 0 30 HKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1sccc1-n1cccc1 1048973 VAZLUVRKUPYKEC-UHFFFAOYSA-N 416.861 5.652 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OCCC[C@H](C)CCCC 33609355 IUYBJQLDYPVZHG-YADHBBJMSA-N 418.618 7.213 0 30 HKAC O=C(Nc1nnc(Sc2ccnc3cc(Cl)ccc23)s1)c1cccs1 1043169 KWDHWMGDHBBJIA-UHFFFAOYSA-N 404.929 5.205 0 30 HKAC in-vitro CCOC(=O)[C@@H](c1ccccc1)[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccccn1 1048243 DLJGMFPFKWJQMF-SFTDATJTSA-N 415.320 5.889 0 30 HKAC Cc1cc(C)c(NC(=O)CSc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1 3128779 YMGLPGHOJIUPBH-UHFFFAOYSA-N 421.406 6.380 0 30 HKAC O=C(c1cc2ccccc2s1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20421580 JKRXUZDQJHZIFI-UHFFFAOYSA-N 412.558 5.449 0 30 HKAC CC(C)CCCCCOC(=O)CCCCCCCCCCCCCCCCC[O] 100056986 RHGXCBCVARHBLU-UHFFFAOYSA-N 411.691 8.418 0 30 HKAC O=C(c1ccc(Cl)cc1Cl)[C@@H](Oc1c(Cl)cccc1Cl)n1ccnc1 39139954 LQWFFNXBLLIXRQ-QGZVFWFLSA-N 416.091 5.957 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 263590148 YSKVBPGQYRAUQO-WOHXHQDASA-N 414.718 8.025 0 30 HKAC O=C(Cc1ccc2ccccc2c1)Nc1ccc(Br)c(C(F)(F)F)c1 1032122 RPAGQGRHLRIRKJ-UHFFFAOYSA-N 408.217 5.802 0 30 HKAC Fc1cc(F)cc(CSc2ccccc2NC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)c1 100380843 UTFDCYODCBYZRQ-ZUEVXXBESA-N 402.535 5.508 0 30 HKAC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 254762312 DDXJTNNYJDQXBU-INIZCTEOSA-N 403.822 5.387 0 30 HKAC Cc1cc2ncc(-c3ccnc(SCc4c(Cl)cccc4Cl)n3)c(C)n2n1 1038317 NGTUPXXZZOASLR-UHFFFAOYSA-N 416.337 5.402 0 30 HKAC CC(C)(C)c1csc(-c2sccc2CS(=O)(=O)c2ccc(Cl)cc2)n1 1039423 DADIWFOTTCOGHU-UHFFFAOYSA-N 412.001 5.796 0 30 HKAC CC(C)(C)c1cc2nc(C(F)(F)F)cc(Oc3cccc(C(F)(F)F)c3)n2n1 4362704 YWSWPLGLDAVJCU-UHFFFAOYSA-N 403.326 5.857 0 30 HKAC C[C@H](c1ccccc1)c1ccc(O)c([C@H](C)c2ccccc2)c1[C@H](C)c1ccccc1 256274069 SFJOBYZKUSLNIG-DNVJHFABSA-N 406.569 7.848 0 30 HKAC O=C(NCCSCc1csc2ccc(Cl)cc12)Nc1ccc(Cl)cc1 2142548 YHPAPUAXZYXDCA-UHFFFAOYSA-N 411.379 6.263 0 30 HKAC CCCCCc1ccc2c(c1)Cc1cc(OC(=O)C3CCC(CCC)CC3)ccc1-2 2159194 GMSJSKYJRFNBTA-UHFFFAOYSA-N 404.594 7.502 0 30 HKAC CC[C@@H](C)Cc1ccc(OC(=O)c2ccc(-c3ccc(C[C@H](C)CC)cc3)cc2)cc1 5922236 RHUXKIANICSJAI-FGZHOGPDSA-N 414.589 7.750 0 30 HKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(F)cc2)cc1 1028970 AKYHQFJYCFGHTJ-UHFFFAOYSA-N 405.347 5.898 0 30 HKAC Cc1nnsc1C(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1 1032828 SGFBWSUCQONFPD-UHFFFAOYSA-N 410.351 5.235 0 30 HKAC COc1ccc([C@H](CC(=O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2)cc1 1046250 ISUOKKMFFFREDN-VWLOTQADSA-N 412.460 6.227 0 30 HKAC CC(C)(C)c1ccc(-c2n[nH]c(NC(=O)c3ccccc3F)c2Br)cc1 4344625 BJNGZNJVNOSREB-UHFFFAOYSA-N 416.294 5.528 0 30 HKAC CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)Cn1c(=S)sc2ccccc21 5139096 RDGUHQJBFKFPRI-SFTDATJTSA-N 420.732 8.125 0 30 HKAC CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)c(Cl)c1 8616820 HWPOJPUVNGTKRK-HMAPJEAMSA-N 419.887 5.380 0 30 HKAC FC(F)(F)c1cc(Oc2ccccc2)ncc1-c1nnc(-c2ccccc2Cl)o1 12368180 FDJLPQZXPDIQCD-UHFFFAOYSA-N 417.774 6.263 0 30 HKAC COc1ccc(N2C(=O)C=C(c3ccc(F)cc3)C2=CNc2cccc(Cl)c2)cc1 2265279369 ITQUKODOLQZWNJ-UHFFFAOYSA-N 420.871 5.871 0 30 HKAC O=C(c1ccc2c(c1)OCCO2)c1sc(Nc2ccccc2)nc1-c1ccccc1 1034332 HRNKEPZPABWVKM-UHFFFAOYSA-N 414.486 5.556 0 30 HKAC Cc1ccc2c(c1)[C@]1(OC(=O)c3ccccc31)c1ccc(NC3CCCCC3)cc1O2 5160886 OJMMRJXMDLNRFW-HHHXNRCGSA-N 411.501 6.308 0 30 HKAC CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl 31333541 HEMINMLPKZELPP-UHFFFAOYSA-N 416.024 6.903 0 30 HKAC in-vitro CC1([C@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OCCO1 141693585 HXAKLOQIIUGBBR-LLINQDLYSA-N 402.575 5.072 0 30 HKAC CC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 256338420 ZTQJBFUXLOAEBX-NMEKWTIQSA-N 410.686 7.865 0 30 HKAC Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1ccc(Cl)cc1Cl 2161336 VAJBZAHFWIZJGM-UHFFFAOYSA-N 414.647 6.106 0 30 HKAC CCCCCCN(CCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12 13833112 GGNLGBYSSQXGBN-UHFFFAOYSA-N 418.625 7.367 0 30 HKAC in-vivo O=C(CC=NOCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 254391209 NOBDUBIDBUSVRV-UHFFFAOYSA-N 401.087 5.531 0 30 HKAC CCCCc1ccc(NC(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)c(C)c1 4324565 RSUWIHPDCRZYSI-UHFFFAOYSA-N 416.569 5.548 0 30 HKAC Clc1ccc([C@@H](c2ccccc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 22462888 ZSQANMZWGKYDER-PNBGDMMNSA-N 402.969 5.760 0 30 HKAC in-man CC1([C@@H]2CC[C@@H]3[C@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OCCO1 2265351696 HXAKLOQIIUGBBR-PZORDLPLSA-N 402.575 5.072 0 30 HKAC CC(=O)Nc1cccc(OCCCNc2ncnc3scc(-c4ccccc4)c23)c1 4299599 IOADHNDYDOUCAP-UHFFFAOYSA-N 418.522 5.198 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1c(F)cccc1F 196334951 DLTHSKKNYFFRAQ-UHFFFAOYSA-N 403.145 6.021 0 30 HKAC COc1cc2c(cc1OC)[C@@H](C)N(C(=S)Nc1cc(Cl)ccc1Cl)CC2 1038009 GZHYUZYMYXPQTR-LLVKDONJSA-N 411.354 5.327 0 30 HKAC COc1ccc(-c2cc(-c3ccc4ccccc4c3)n(C)c2-c2ccc(F)cc2)cc1 2152770 XORRBUFBLJJCOI-UHFFFAOYSA-N 407.488 7.327 0 30 HKAC F[C@@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OCc1ccccc1 139679098 QHATWYOTYPLTII-ZJSPYRCASA-N 422.496 5.068 0 30 HKAC COc1ccc(C(=NOCc2ccc(C)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 254573836 ZXOATCSQKGNJET-RPWUZVMVSA-N 405.925 6.382 0 30 HKAC CN(C)c1ccc(Nc2nc(-c3ccccc3)c(C(=O)c3ccc(F)cc3)s2)cc1 4334712 SQRCRYYEXYWVOE-UHFFFAOYSA-N 417.509 5.990 0 30 HKAC CCCC[Sn](CCCC)(CCCC)SC(=S)N(C)C 195766190 CXGOYWIFLADZKJ-UHFFFAOYSA-M 410.281 5.912 0 30 HKAC Cc1nc(-c2ccc(Cl)cc2)sc1-c1ccnc(SCc2ccccc2)n1 1028313 XUOBNROCOZPMFZ-UHFFFAOYSA-N 409.967 6.521 0 30 HKAC COc1ccc(C(=O)O)c2c(-c3cccc4c(OC)ccc(C(=O)O)c34)cccc12 198460384 KYWWJSFDWPQYKU-UHFFFAOYSA-N 402.402 5.074 0 30 HKAC CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C=C[C@@]21C 604935099 DOVYWANJXDPYBL-GBURMNQMSA-N 402.619 5.762 0 30 HKAC Cc1csc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)c1Cl 2152035 CFGSAKCTSUNYNS-UHFFFAOYSA-N 412.742 6.465 0 30 HKAC FC(F)(F)Oc1ccc(-c2noc(CSc3c(Cl)cccc3Cl)n2)cc1 3119941 BYDLUMHIMQKCEJ-UHFFFAOYSA-N 421.227 6.234 0 30 HKAC O=C(ON=Cc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1ccc(Cl)cc1 254738862 MUNMRGJJSBRVKF-UHFFFAOYSA-N 410.260 5.499 0 30 HKAC O=C(OCc1ccccc1)N1CCC[C@@H]1C=CCOc1ccc(Cl)c(Cl)c1 2265279760 MTIRCYAEUCIIKR-QGZVFWFLSA-N 406.309 5.730 0 30 HKAC Fc1ccc(-c2csc(COc3ccc(C4SCCS4)cc3)n2)cc1F 4390751 RYBZLESCFPYWOW-UHFFFAOYSA-N 407.532 6.146 0 30 HKAC C1=C[C@H]2C[C@H]1C[C@H]2COP(OC[C@@H]1C[C@H]2C=C[C@H]1C2)OC[C@@H]1C[C@H]2C=C[C@H]1C2 116487399 GUFZRRVHTRKMNB-WIKDVRPQSA-N 400.499 5.900 0 30 HKAC CSc1sc(C(=O)Sc2ccc(Cl)cc2)cc1S(=O)(=O)C(C)C 1038136 HPQCKSMMYVOFQK-UHFFFAOYSA-N 407.003 5.238 0 30 HKAC CC(C)(C)c1csc(-c2cc3nccc(-c4cccc(C(F)(F)F)c4)n3n2)n1 1043833 UEYQMCSPKYLWRF-UHFFFAOYSA-N 402.445 5.836 0 30 HKAC FC(F)(F)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1 4389102 VOSTTYYRLBZYKO-JTSKRJEESA-N 411.448 6.682 0 30 HKAC CCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CCCCC)cc3)cc2)cc1 5821141 HYRFINJDWFLMME-UHFFFAOYSA-N 414.589 8.038 0 30 HKAC CN1c2cc(Cl)c(Cl)c(Cl)c2-c2cc(Cl)c(Cl)cc2S1(=O)=O 21299183 GLGCPQLUVFHGJW-UHFFFAOYSA-N 417.528 5.759 0 30 HKAC CCCC[Sn](CCCC)(CCCC)C(=O)N(C(C)C)C(C)C 196705901 ITBWSRXEUFZUTA-UHFFFAOYSA-N 418.254 6.656 0 30 HKAC O=C(O)CC1(CC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)CCCC1 8636688 WADAQSYYVREPRT-UHFFFAOYSA-N 422.403 5.256 0 30 HKAC Brc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1 12366823 ZWFDWJWIXMUZBE-AUSIDOKSSA-N 420.375 6.979 0 30 HKAC CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@H](O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 38389156 DMYAQAUQXJZGEH-KOJABWAHSA-N 416.602 5.371 0 30 HKAC Cn1nc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)o2)c2c(F)cccc21 1047175 JJKJQNCHHGTWOV-UHFFFAOYSA-N 415.877 5.503 0 30 HKAC CN1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(Br)cc21 5011699 HGXSRQXHKMFKJM-INIZCTEOSA-N 403.389 5.926 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253497993 YGJKELZDRWFHOR-LOPHSMOUSA-N 404.679 6.584 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1COC(=O)Nc1ccc(Cl)cc1 1047201 VYXPXZAWNUPLNY-UHFFFAOYSA-N 411.672 6.359 0 30 HKAC O=C(Cc1cc(Br)sc1Br)Nc1ccc(Cl)cc1 1047529 NDMIFNHCAUOGRI-UHFFFAOYSA-N 409.530 5.108 0 30 HKAC COC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NC(=O)c1ccc(F)cc1 4324487 DFHKZNABYNFJKW-UHFFFAOYSA-N 411.498 5.891 0 30 HKAC CC(C)=C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C 2558946 CBZFLMNNXKRPHN-DRTOFSRZSA-N 410.730 9.198 0 30 HKAC in-vitro Cc1oc2ccccc2c1CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 42784403 HYNRENNATCUMRR-UHFFFAOYSA-N 401.306 5.960 0 30 HKAC Clc1ccc(-c2nc(CSc3nc4ccccc4n4cccc34)cs2)cc1 1048218 ZEVJCKSHXUDOHA-UHFFFAOYSA-N 407.951 6.557 0 30 HKAC CCNc1ccc(C(OC)(c2ccc(NCC)c(C)c2)c2ccccc2Cl)cc1C 5139764 GRLWPGPLHAAVLE-UHFFFAOYSA-N 423.000 6.759 0 30 HKAC Cc1ccc(-c2nc(-c3cccnc3)ncc2N=Nc2cc(Cl)cc(Cl)c2)cc1 254871415 DADUKGRPVZDQTG-UHFFFAOYSA-N 420.303 7.236 0 30 HKAC Brc1ccc2c(c1)Oc1c(Br)cc(Br)cc1O2 31274356 NLKFBKPFQWQPPL-UHFFFAOYSA-N 420.882 5.872 0 30 HKAC biogenic O=c1cc(Nc2ccc(Cl)cc2Cl)[nH]n1-c1c(Cl)cc(Cl)cc1Cl 145455278 FISWYTMHGMJNNB-UHFFFAOYSA-N 423.514 6.176 0 30 HKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccco1 1027434 ODVMKMPQFFRHEI-UHFFFAOYSA-N 411.357 5.191 0 30 HKAC O=C(NC(=O)N(Cc1ccccc1)[C@@H]1C[C@H]2CC[C@H]1C2)c1c(Cl)cccc1Cl 102923260 HAZNMFGNLXWTQJ-TXPKVOOTSA-N 417.336 5.534 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253497995 YGJKELZDRWFHOR-XHNRTFAXSA-N 404.679 6.584 0 30 HKAC CC(C)[C@@H]1COC(C(=CC2c3ccccc3-c3ccccc32)C2=N[C@H](C(C)C)CO2)=N1 2265343817 MJHICJJRAWHUGB-DQEYMECFSA-N 414.549 5.632 0 30 HKAC CCCCOC(=O)c1ccc(-n2nc(OCc3ccccc3)c3ccccc32)cc1 5514061 KFHOWWCLCYDJJC-UHFFFAOYSA-N 400.478 5.561 0 30 HKAC CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C 5166622 CRJBVQYNQZNAOQ-RYIFMDQWSA-N 418.533 5.694 0 30 HKAC CCCC[C@@H](CC)COC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 5821789 SPDKDTGZSHRXIT-GOSISDBHSA-N 422.675 6.980 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 263619342 YEYCQJVCAMFWCO-NMMIOWLESA-N 414.674 7.569 0 30 HKAC CN(CCOC(=O)c1ccc(C(C)(C)C)cc1)c1nc2cc(Cl)ccc2s1 4395063 FRSFWRHWQVIWRS-UHFFFAOYSA-N 402.947 5.540 0 30 HKAC Cc1ccc(S(=O)(=O)N2c3ccccc3O[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 1024670 RDMICGVTJBHDTE-HXUWFJFHSA-N 420.317 5.588 0 30 HKAC CCN(CC)c1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1 1032568 IPRDVEKBYOUGMS-UHFFFAOYSA-N 401.869 5.541 0 30 HKAC COc1ccc(NC(=O)CSc2c(Cl)c(Cl)cc(Cl)c2Cl)cc1 1039872 AZXAYDMLBQRWGW-UHFFFAOYSA-N 411.137 6.040 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@H](C)CC 256073422 NXXILHVVOZJPEM-BHIFYINESA-N 418.618 7.069 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nc2cc(Cl)ccc2c(=O)o1 1045193 UKEXLPNVKFLIML-UHFFFAOYSA-N 407.640 5.779 0 30 HKAC O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1)OCc1ccccc1 2516127 QQAFIYNIFLTLLZ-VWLOTQADSA-N 424.500 5.316 0 30 HKAC O=C(C[C@@H](c1ccccc1)[C@@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1 4321703 VEVNYLYFJQJTGB-FIBWVYCGSA-N 418.536 6.639 0 30 HKAC COc1cc2c(cc1OC)[C@@H](CCc1cc(Cl)c(Cl)cc1Cl)N(C)CC2 5699963 IJLARBWXSSXHNL-GOSISDBHSA-N 414.760 5.826 0 30 HKAC CC[C@H](C)c1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc([C@H](C)CC)c2O)c1O 200299356 YVFVSMKGHIHIPM-KDURUIRLSA-N 424.669 8.311 0 30 HKAC COc1ccc(C(=NOC(=O)c2ccc(C)cc2)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 263630290 AVRLGHHVAPJSTH-PKTZIBPZSA-N 419.908 6.022 0 30 HKAC O=C(O)CCN(Cc1ccc(F)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 380901184 RCUZWRPHGFCVAI-UHFFFAOYSA-N 419.452 5.052 0 30 HKAC Cc1ccc2cc(NC(=O)c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)ccc2n1 1034126 PRPOEMCWBFFAGF-UHFFFAOYSA-N 413.260 6.488 0 30 HKAC CCCC[C@@H](CC)CCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 33609367 NYYCJHCPPINKEF-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2 3873159 HCNLDGTUMBOHKT-NRFANRHFSA-N 408.494 5.527 0 30 HKAC biogenic,in-vitro FC(F)(F)c1cc(-c2ccc3c(c2)CCC3)nc2cc(-c3ccc(Cl)cc3)nn12 4364752 UVFVOLCQROQDLP-UHFFFAOYSA-N 413.830 6.224 0 30 HKAC O=C(ON=Cc1c(-c2ccccc2)nc2sccn12)c1ccc(Cl)c(Cl)c1 3041150 BWZCOAZDTCAAEZ-UHFFFAOYSA-N 416.289 5.561 0 30 HKAC C[C@H]1S[C@H](c2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C1=O 2142026 BOKFRERHQGINMB-QLJPJBMISA-N 405.363 5.891 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2265351648 OYXZMSRRJOYLLO-FGXXDPBOSA-N 402.663 6.360 0 30 HKAC CC(C)Cc1ccc(C(=O)C[C@@H](Sc2ccccc2N)c2ccc(Cl)cc2)cc1 3046421 FWUABUZBXWBWGF-RUZDIDTESA-N 424.009 7.227 0 30 HKAC COc1ccccc1C1CCN(C(=S)Nc2ccc(Br)cc2)CC1 13658881 RJYFVJPEXKPGNZ-UHFFFAOYSA-N 405.361 5.034 0 30 HKAC O=C(c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1039538 CSXNHCIQNHJCOC-QGZVFWFLSA-N 412.333 5.489 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCCC[C@H](C)CCCC 33608885 YWWKENIVKIAFNQ-SZPZYZBQSA-N 418.618 7.213 0 30 HKAC Cc1oc2ccccc2c1CNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 42784404 JHMGDPOHEAUWAF-UHFFFAOYSA-N 416.321 6.101 0 30 HKAC C[C@H](CCOc1nc2ccccc2nc1OCC[C@@H](C)CC(C)(C)C)CC(C)(C)C 6036448 ODACTJFERGTLMN-WOJBJXKFSA-N 414.634 7.312 0 30 HKAC O=C(CSc1nnc(-c2ccc(C(F)(F)F)cn2)s1)c1ccc(Cl)cc1 12369939 JHZQERNDMJFPFG-UHFFFAOYSA-N 415.849 5.247 0 30 HKAC Cc1c(-c2csc(COc3ccccc3Cl)n2)sc2ccc(Cl)cc12 4390778 VWBVYDWXXOFLPZ-UHFFFAOYSA-N 406.359 7.219 0 30 HKAC CCOC(=O)c1sc2nc(SCc3ccccc3)nc(-c3ccccc3)c2c1N 1045359 LQDWHOVJXJGZKN-UHFFFAOYSA-N 421.547 5.410 0 30 HKAC CCCC[C@H](CC)COC(=O)CSCSCC(=O)OC[C@@H](CC)CCCC 38634812 GISKORVDMBOCCX-OALUTQOASA-N 420.681 5.930 0 30 HKAC CCCCCC[C@H](C)COC(=O)c1ccccc1C(=O)OC[C@H](C)CCCCCC 33605819 GXRDMEGSBKPONF-SZPZYZBQSA-N 418.618 7.213 0 30 HKAC CC[C@@](O)(c1ccc(Cl)cc1)c1ccc(-c2ccc(Br)cc2)cc1 38648083 LEAKGJUKXLUPJY-NRFANRHFSA-N 401.731 6.415 0 30 HKAC COCCCN1C(=O)c2cccc3c(O)c(/N=N/c4ccc(Cl)cc4)cc(c23)C1=O 111874890 ABVXLHURFQNCLR-OCOZRVBESA-N 423.856 5.247 0 30 HKAC Clc1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1Cl 4390738 ICLZDLSSRDUNCA-UHFFFAOYSA-N 410.416 7.263 0 30 HKAC CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CN(C[C@@H](CC)CCCC)C1 38645800 IOOQZUUFSICDQX-QKDODKLFSA-N 423.774 7.428 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc2ccccc2s1 1032239 UMDWJUAHSHWTTH-UHFFFAOYSA-N 404.335 6.583 0 30 HKAC FC(F)(F)c1cccnc1NCCNc1ncnc2scc(-c3ccccc3)c12 20406037 VVZRDEFZELZDQY-UHFFFAOYSA-N 415.444 5.296 0 30 HKAC O=C1C(=Nc2ccc(Cl)cc2)c2ccccc2N1Cc1c(Cl)cccc1Cl 254593877 PCMLDZIFBZVLKA-UHFFFAOYSA-N 415.707 6.314 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1cncc2n[nH]cc12 725262429 PPOVVXLLOOBIPI-UHFFFAOYSA-N 408.178 5.014 0 30 HKAC CC(C)(C)c1ccc(Oc2ccc(NC(=O)CC3(CC(=O)O)CCCC3)cn2)cc1 1034049 LKKWHXJQEFEZBT-UHFFFAOYSA-N 410.514 5.535 0 30 HKAC CC(C)(C)c1c(O)c(Cc2cc3c(c(C(C)(C)C)c2O)CCCC3)cc2c1CCCC2 38644528 OADXKVRWSMWMFN-UHFFFAOYSA-N 420.637 7.041 0 30 HKAC O=C(Nc1ccc2nccc(C(=O)O)c2c1)OCC1c2ccccc2-c2ccccc21 1554771696 WJDWBSLMDRQQJS-UHFFFAOYSA-N 410.429 5.294 0 30 HKAC O=C(Nc1cccnc1Sc1ccc(Cl)cc1)[C@@H](c1ccccc1)C1CCCC1 4336341 DJQJAUHHIZEYBY-QFIPXVFZSA-N 422.981 6.799 0 30 HKAC COc1ccc(C2=Nc3ccccc3S[C@H](c3ccc4c(c3)OCO4)C2)c(O)c1 1043908 FWTDYIFNNFKJCU-QHCPKHFHSA-N 405.475 5.487 0 30 HKAC Cc1cccc(C(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1 2163054 NTMMEZVTIUJFOY-UHFFFAOYSA-N 411.505 6.262 0 30 HKAC FC(F)(F)c1cnc(NN=Cc2ccc3noc(-c4ccccc4)c3c2)c(Cl)c1 8855297 PCZWBCHRCTZIAP-UHFFFAOYSA-N 416.790 6.008 0 30 HKAC CCN(CCOC(=O)c1cccc(C(Cl)(Cl)Cl)c1)c1cccc(C)c1 33610864 WQSYEFNVEXAEBY-UHFFFAOYSA-N 400.733 5.505 0 30 HKAC FC(F)(F)c1cnc(-n2cccc2C=NOCc2ccc(Cl)cc2)c(Cl)c1 254812768 XKYUFQRENYYGLT-UHFFFAOYSA-N 414.214 5.749 0 30 HKAC O=C(CSc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1032771 ZXMLJOBHQHPQQC-LJQANCHMSA-N 408.420 5.087 0 30 HKAC COc1ccc([C@H](CC(=O)c2ccc(C)cc2)Sc2ccccc2N)cc1OC 985439 SCIHLOAUPVYUKB-DEOSSOPVSA-N 407.535 5.701 0 30 HKAC Cc1ccsc1/C=C/c1ccnc(SCC(=O)Nc2ccc(C(C)C)cc2)n1 4365957 NPXNEGYUCBHIEF-CMDGGOBGSA-N 409.580 5.871 0 30 HKAC Cc1c(COC(=O)[C@H]2[C@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 2265267916 OMFRMAHOUUJSGP-AZUAARDMSA-N 422.874 6.662 0 30 HKAC C/S(=N\C(=O)Nc1ccc(Cl)cc1)c1sc(Cl)c2c1C(=O)CCC2 4361553 SMVRAIPIQFGTPQ-UHFFFAOYSA-N 401.340 5.597 0 30 HKAC CC1([C@@H]2CC[C@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OCCO1 2265351409 HXAKLOQIIUGBBR-FHEJEKGWSA-N 402.575 5.072 0 30 HKAC Cc1cccc(Cl)c1NC(=O)N(CCN1CCCC1)c1c(C)cccc1Cl 33875601 VXMTWLMAHHEEAY-UHFFFAOYSA-N 406.357 5.745 0 30 HKAC O[C@]1(c2ccc(Cl)c(Cl)c2)CSc2nc3cc(C(F)(F)F)ccc3n21 1040762 FHYFIYUCMMAHLC-HNNXBMFYSA-N 405.228 5.161 0 30 HKAC CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6920437 YIKKMWSQVKJCOP-JSMPPCJXSA-N 400.647 6.568 0 30 HKAC endogenous,in-man CCOC(=O)N(Cc1ccccc1)c1c([N+]#N)ccc(N(C)C2CCCCC2)c1OC 141761774 AVMNLMQHWYPXPW-UHFFFAOYSA-N 423.537 6.112 0 30 HKAC Sc1cc2c3cc(S)c(S)cc3c3cc(S)c(S)cc3c2cc1S 147735860 HBSGIZZPDDQYBQ-UHFFFAOYSA-N 420.696 6.878 0 30 HKAC O=C(/C=C/C(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1Cl 1048864 MVKOQCVVPJJQKM-BQYQJAHWSA-N 404.080 5.434 0 30 HKAC Cc1c(C)c(C)c(C[C@@H]2CC[C@@H](Cc3c(C)c(C)c(C)c(C)c3C)C2=O)c(C)c1C 3157751 KUQNPHCJNMOZNG-UIOOFZCWSA-N 404.638 7.151 0 30 HKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 254837647 KBYPEDHVABNRLU-UHFFFAOYSA-N 406.096 5.831 0 30 HKAC CN(CCCN1c2ccccc2CCc2ccccc21)[S@@](=N)(=O)c1ccccc1 1857779493 BGLDDLGXHNYDHC-GDLZYMKVSA-N 405.567 5.266 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 263590147 YSKVBPGQYRAUQO-RMFMICNRSA-N 414.718 8.025 0 30 HKAC Fc1cc(Oc2ccccc2C=NOCc2c(Cl)cccc2Cl)ccc1Cl 254289256 GGHKYDPXUYTETC-UHFFFAOYSA-N 424.686 7.129 0 30 HKAC CC(=NOCc1ccc(Cl)c(Cl)c1)c1sc2nc3ccccc3n2c1C 254290735 VVBKESQNPHWIPQ-UHFFFAOYSA-N 404.322 6.105 0 30 HKAC COc1ccc(CCNP(=O)(Oc2ccccc2)Oc2ccccc2)cc1OC 3636164 KWAKUXFPRWGHFY-UHFFFAOYSA-N 413.410 5.102 0 30 HKAC O=C(Nc1cccc(Cl)c1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 4390404 QOHMFEOYZJCJTC-UHFFFAOYSA-N 400.183 6.525 0 30 HKAC CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)O)cc1N 111904393 KUUQXKLQMIXMMQ-UHFFFAOYSA-N 418.666 7.665 0 30 HKAC CSc1nn(-c2ccccc2)cc1-c1nc(C23CC4CC(CC(C4)C2)C3)cs1 4395018 KBHAPVHJMOCZQA-UHFFFAOYSA-N 407.608 6.186 0 30 HKAC CCc1cc2c(cc1C(=O)CSc1ncccc1C(=O)O)C(C)(C)CCC2(C)C 3138590 PXXGMVVQGLALJQ-UHFFFAOYSA-N 411.567 5.666 0 30 HKAC CC(C)(C)c1ccc(NC(=O)NCc2c(Cl)cccc2Oc2ccccc2)cc1 4324960 IEJMXVCEVZXZKA-UHFFFAOYSA-N 408.929 6.752 0 30 HKAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cc(C2CC2)nn1-c1ccccc1 1040139 GHCCFILISJZVMJ-UHFFFAOYSA-N 402.376 5.292 0 30 HKAC ClC1=C(Cl)[C@@]2(Cl)[C@@H]3CC(Cl)(Cl)C[C@@H]3[C@@]1(Cl)C2(Cl)Cl 100962164 JBZJEPYXXVKOKF-MFVRLPLJSA-N 409.782 6.032 0 30 HKAC CC(C)Cc1ccc(C=CC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2265279578 AEEJVSBJDWVVJY-UHFFFAOYSA-N 415.377 6.575 0 30 HKAC Cc1c(S(=O)(=O)Nc2ccc(Br)cc2)sc2ccc(Cl)cc12 1040576 KOYCZKMBDOUKBV-UHFFFAOYSA-N 416.749 5.426 0 30 HKAC C1CCN(P2O[C@H]3CC[C@@H]4CCCC[C@@H]4[C@@H]3[C@H]3[C@H]4CCCC[C@H]4CC[C@H]3O2)CC1 605657060 LNSRHQBBAYBXNN-GMVHXGTBSA-N 419.590 6.916 0 30 HKAC O=C(O)[C@@H]1C[C@H]1C(=O)Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1 1046996 NVHUCGSFCRBKBT-QZTJIDSGSA-N 414.889 5.234 0 30 HKAC O=C(O)[C@@H]1CC[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 226859518 GRMBEHUFNDWEDS-GMWOSMDTSA-N 405.494 5.043 0 30 HKAC CCOC(=O)c1sc(/S(C)=N/C(=O)Nc2ccc(Cl)cc2)c2c1CCC=C2 12367203 JOCRUDXWEQHPFV-UHFFFAOYSA-N 422.959 5.560 0 30 HKAC CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O 898354 LQHKFMYWTKORCE-JOCHJYFZSA-N 408.494 5.527 0 30 HKAC biogenic Clc1ccc(-c2nc(-c3ccccc3)ncc2N=Nc2ccccc2)c(Cl)c1 254905217 SXDCZILFPBGKLO-UHFFFAOYSA-N 405.288 7.533 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H]1CCC[C@H]1OC(=O)Oc1ccccc1 2265352140 RZOOZMJTWINBBG-OBJCFNGXSA-N 403.519 5.310 0 30 HKAC CCOC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Cl)cc1 1024730 XDQUZBXAUUMIMC-UHFFFAOYSA-N 422.868 5.021 0 30 HKAC FC(F)(F)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1 4389080 GRCBTWGDLTXBPE-XXBNENTESA-N 409.476 7.236 0 30 HKAC COc1ccc([C@@H](CNCCc2ccc(OC)c(OC)c2Cl)OC(C)(C)C)cc1 33606555 PTSDYEWSCSCGLA-HXUWFJFHSA-N 421.965 5.054 0 30 HKAC Cc1cccc(C)c1NC(=O)c1cnc(Sc2ccccc2)cc1C(F)(F)F 1042954 WYKFCANLEKDJKF-UHFFFAOYSA-N 402.441 6.121 0 30 HKAC N=C1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccc(Cl)c(Cl)c1 13468784 QUVGVQBXSOYDQW-UHFFFAOYSA-N 419.120 6.051 0 30 HKAC CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCSC)C(=O)O 111405690 ATFITIQQSWCPIQ-KUFMOJEASA-N 413.668 6.346 0 30 HKAC O=C(NCc1c(Cl)cccc1Oc1ccccc1)c1cccc(C(F)(F)F)c1 4390617 QDXMWXFNDFSIJF-UHFFFAOYSA-N 405.803 6.081 0 30 HKAC CC[C@@H](C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 33608882 FEDPFYJRECQFHW-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 33609369 NYYCJHCPPINKEF-YADHBBJMSA-N 418.618 7.213 0 30 HKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl 254309442 OUEZFPJUYNTJOW-UHFFFAOYSA-N 407.080 5.798 0 30 HKAC S=C(Nc1ccc([C@H]2CC2(Cl)Cl)cc1)Nc1ccc(Cl)cc1Cl 1042779 ZBFHPKAWPFOPEL-GFCCVEGCSA-N 406.165 6.464 0 30 HKAC FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2cc(-c3ccc(Cl)cc3)nn12 8648589 PTWAOKOJTAALNL-UHFFFAOYSA-N 423.825 6.889 0 30 HKAC CCCCCc1ccc(-c2ccc(OC(=O)c3ccc(CCCC)cc3)cc2)cc1 31361572 MYVSMQJGGRPENO-UHFFFAOYSA-N 400.562 7.648 0 30 HKAC O=C(Nc1cccc(COC(=O)c2sccc2Cl)c1)c1sccc1Cl 1033548 KVBDBIQKOQWULE-UHFFFAOYSA-N 412.319 5.726 0 30 HKAC O=S(=O)(c1ccc(Cl)cc1)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1 1035045 YFJYAOPJEFVUBH-IBGZPJMESA-N 424.374 5.391 0 30 HKAC O=C(O)CS[C@@H](CC(=O)c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1 4344315 ATDBZRATEOLXGE-INIZCTEOSA-N 403.714 5.779 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 123256185 YMMFNKXZULYSOQ-OYYOEVTJSA-N 420.678 5.554 0 30 HKAC Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1I 200146722 YHUAYLWRARIZSU-UHFFFAOYSA-N 414.407 5.973 0 30 HKAC C[C@](CCc1ccccc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226771071 PGQQMJOGEHZTQM-AREMUKBSSA-N 415.489 5.001 0 30 HKAC CCCCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@@H]1c1c(F)cccc1Cl 4381358 KGEIIHWRPDKIFB-UYAOXDASSA-N 403.881 5.425 0 30 HKAC CCCC[C@H](CC)COc1ccc(OC[C@H](CC)CCCC)cc1Br 6273874 POEBMTRTBNMLLL-MOPGFXCFSA-N 413.440 7.640 0 30 HKAC CN(C)C(=O)Oc1c(-c2ccccc2)cn(Cc2ccccc2)c(=O)c1-c1ccccc1 2144888 ZHPZLTLPKALWBG-UHFFFAOYSA-N 424.500 5.291 0 30 HKAC COc1cccc(CON=Cc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)c1 254487685 RVQVNEXAUDDWNS-UHFFFAOYSA-N 420.818 5.980 0 30 HKAC Cn1cc(Br)c(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)n1 1037716 NPCDIDCQIVKWOS-UHFFFAOYSA-N 405.683 5.147 0 30 HKAC COC(=O)c1ccccc1SC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4365181 UITIUQKTRHTXQI-UHFFFAOYSA-N 408.319 5.443 0 30 HKAC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOCc2cccc(Cl)c2F)c([N+](=O)[O-])c1 8873907 VVKZNKQTINUECC-CQSZACIVSA-N 421.812 5.526 0 30 HKAC CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccc(O)cc2)cc1 26503924 LTZHRTXXQIPLOH-OCEACIFDSA-N 421.968 6.268 0 30 HKAC CCOC(=O)c1sc2sc(C(=O)OCC)c(-c3ccc(Cl)cc3)c2c1N 1037818 XZGSCASFMJXULU-UHFFFAOYSA-N 409.916 5.219 0 30 HKAC O=C(Nc1ccc(Cl)cc1)c1cnc(SCc2ccco2)cc1C(F)(F)F 1042967 QNDRKKKECIXPDK-UHFFFAOYSA-N 412.820 5.891 0 30 HKAC CCCCCCCCCCCCCCC[C@@H](C)CCCCCC[C@H](C)C(=O)OC 141625928 QEUVKIWBVSPRMW-FTJBHMTQSA-N 410.727 9.254 0 30 HKAC O=C(C[C@H](c1ccccc1)[C@@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1 4321709 VEVNYLYFJQJTGB-OFSOJUDTSA-N 418.536 6.639 0 30 HKAC CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)Cn1c(=S)sc2ccccc21 5139061 RDGUHQJBFKFPRI-NHCUHLMSSA-N 420.732 8.125 0 30 HKAC C1CC[C@H]2[C@@H](C1)CC[C@H]1OP(N3CCOCC3)O[C@H]3CC[C@H]4CCCC[C@H]4[C@H]3[C@H]21 206540502 YEXACWBKUOEFKR-POFQRYJASA-N 421.562 5.762 0 30 HKAC Clc1ccc(-c2cn3cccc(OCc4ccc(Cl)c(Cl)c4)c3n2)cc1 4333483 QYRPRYDBKOQGJY-UHFFFAOYSA-N 403.696 6.541 0 30 HKAC COc1cc([C@@H]2CC(c3ccccc3)=Nc3ccccc3S2)cc(OC)c1OC 984737 BNKGXAVOYMDBJV-QHCPKHFHSA-N 405.519 6.070 0 30 HKAC CCCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnn1-c1ccc(Cl)cc1 1026490 MTMNMLSDHIUNRC-UHFFFAOYSA-N 407.823 5.749 0 30 HKAC CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C 196005392 ZNYZYASFVYLKPE-NXYJAFPTSA-N 416.646 6.726 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCC(C(F)(F)F)CC1 1035814 RPSUMEWCTWJLDL-UHFFFAOYSA-N 407.219 5.371 0 30 HKAC O=C(Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1Cl 1048825 NAGBHMNAQIMYCH-UHFFFAOYSA-N 417.896 5.046 0 30 HKAC Cc1cc(Br)c(NC(=O)c2ccc(Cl)cc2)c(Br)c1 1048912 YQJPVJKRMVSMKZ-UHFFFAOYSA-N 403.501 5.426 0 30 HKAC CCCC[C@H](CC)COP(=O)(OC[C@@H](CC)CCCC)OP(=O)(O)O 59022838 BDIZXIOWAPGQTJ-HOTGVXAUSA-N 402.405 5.670 0 30 HKAC CC(C)Cc1ccc(-c2cc(NC(=O)c3ccc(Cl)cc3)c(C(N)=O)s2)cc1 1027487 QJXGFHNCRKXKCL-UHFFFAOYSA-N 412.942 5.618 0 30 HKAC CC[C@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1CNCCO1 223647513 QJWASXGSZFWFQK-ZEQRLZLVSA-N 410.687 5.987 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 33609352 CHTDCFVLYHXJAA-YADHBBJMSA-N 418.618 7.213 0 30 HKAC CC(C)=CCCC1=CC[C@H](C(=O)CCc2ccccc2)[C@@H](CCc2ccccc2)C1 70455128 NXIXBHMKUKUWCV-NSOVKSMOSA-N 400.606 7.520 0 30 HKAC biogenic,in-vitro FC(F)(F)c1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 150292713 FUAHXHWSMYFWGE-SFHVURJKSA-N 415.242 6.167 0 30 HKAC investigational O=C1C(=Cc2ccccc2)c2ccccc2C(=O)N1OCc1ccc(Cl)cc1Cl 2265278863 ILAMOZJQLGGPPM-UHFFFAOYSA-N 424.283 5.648 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1noc(CSc2ccccn2)n1 1042494 ODNFXJZOBSJVBD-UHFFFAOYSA-N 419.293 5.694 0 30 HKAC CC[C@H](C)Cc1ccc(-c2ccc(C(=O)Oc3ccc(C[C@H](C)CC)cc3)cc2)cc1 5924857 RHUXKIANICSJAI-FCHUYYIVSA-N 414.589 7.750 0 30 HKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1)C1CC1 254745928 XKQSPHMBCFUQNJ-QZTJIDSGSA-N 418.718 5.564 0 30 HKAC CC(=O)Nc1ccccc1OCCN(Cc1ccccc1)C(=O)c1ccc(Cl)cc1 4377863 JMFBJKFSPPNGOO-UHFFFAOYSA-N 422.912 5.020 0 30 HKAC CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1[C@]21OC(=O)c2ccccc21 5316459 HUOKHAMXPNSWBJ-RUZDIDTESA-N 419.908 6.063 0 30 HKAC COc1cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc(OC)c1OC 4382185 YSMDZQQWHLHCFU-NRFANRHFSA-N 422.912 5.722 0 30 HKAC O=C(Oc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)c(C(F)(F)F)s1 2154381 SMMLNOIVCHPYEP-UHFFFAOYSA-N 416.342 6.672 0 30 HKAC COc1ccc([C@H](CNCCc2ccc(OC)c(OC)c2Cl)OC(C)(C)C)cc1 33606557 PTSDYEWSCSCGLA-FQEVSTJZSA-N 421.965 5.054 0 30 HKAC CC(C)(C)c1ccc(C=C2SC(=O)N(Cc3ccc(C(C)(C)C)cc3)C2=O)cc1 2265279705 XGFPTMGDLIPBES-UHFFFAOYSA-N 407.579 6.518 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1[C@H]1CC(=O)Nc2ccccc2S1 1043639 CXMPPDHRMULMTE-OAHLLOKOSA-N 405.306 6.132 0 30 HKAC O=C(Oc1cc(Cl)cc(Cl)c1)c1cscc1Sc1ccc(Cl)cc1 2155624 UYCQNIYJNFLRHY-UHFFFAOYSA-N 415.750 7.079 0 30 HKAC Cc1cccc(C(=O)Nc2ccccc2-c2nnc(-c3ccc(Cl)c(Cl)c3)o2)c1 2163066 FZIHBUUTNXOIRQ-UHFFFAOYSA-N 424.287 6.271 0 30 HKAC Cc1cc(C(=O)/C=C(\c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)O 114160561 OBFUDPLLJOICED-OVCLIPMQSA-N 403.183 5.829 0 30 HKAC CC[C@H](C)SC1=Nc2ccccc2C1=NNc1c(Cl)cc(Cl)cc1Cl 254703102 NAWBRGGDNDMJDL-JTQLQIEISA-N 412.773 7.038 0 30 HKAC CCCC[C@H](CC)COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@@H]12 606573534 NOOLKHUGCQHDQZ-PCNCMIPDSA-N 414.674 7.881 0 30 HKAC Cc1c(CC(=O)[C@H]2[C@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 21983889 URDFVRKNOVHDTP-ROGNRHRKSA-N 406.875 6.731 0 30 HKAC CC(C)N(C(=O)NC[C@]1(C)C[C@@H](NC(=O)N(C(C)C)C(C)C)CC(C)(C)C1)C(C)C 33608184 AGUUNYAJSFOUSL-GBXCKJPGSA-N 424.674 5.228 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]([C@H](C)CO)[C@](C)(CCO)[C@H]3CC[C@@]21C 146005866 AMBXMKTXDPOXAX-WKMBGUKTSA-N 420.722 6.935 0 30 HKAC FC(F)(F)c1cnc(Oc2ccc(N=c3ssnc3Cl)cc2)c(Cl)c1 254301561 SZJOPWZYPFGVOD-UHFFFAOYSA-N 424.256 5.950 0 30 HKAC O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CC2)c1ccc(Cl)cc1 1035704 GDWDRDMFADNWJR-UHFFFAOYSA-N 401.849 5.097 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCC(=O)c1ccc(Cl)cc1 1041853 FFQBKLVGRNTZPM-UHFFFAOYSA-N 424.667 5.650 0 30 HKAC O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)c1c(F)cccc1F 3138501 LAAWOFDATGOYKP-UHFFFAOYSA-N 409.310 5.908 0 30 HKAC Cc1nc(SCC(=O)c2ccc(F)c(F)c2)nc(O)c1Oc1ccc(Cl)cc1 15924096 RSEGMMQFOLNAOS-UHFFFAOYSA-N 422.840 5.190 0 30 HKAC COc1cc(NC(=S)Nc2ccccc2OC(F)(F)F)cc(C(F)(F)F)c1 1046472 ZEUSLQKNSPSCGI-UHFFFAOYSA-N 410.339 5.422 0 30 HKAC CCN(CCOC(C)=O)c1ccc(/N=N/c2nc3ccc(Cl)cc3s2)cc1 5139582 ULNIIFVEDJYBOZ-GHVJWSGMSA-N 402.907 5.755 0 30 HKAC Cn1c(Sc2nc3ccc(Cl)cc3s2)nnc1-c1ccc2ncccc2c1 1031156 VCZZOVPLXUIHPG-UHFFFAOYSA-N 409.927 5.445 0 30 HKAC O=C(CCN1CCCc2ccccc21)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1025137 GTNIHPIZTLQLNY-UHFFFAOYSA-N 418.924 5.352 0 30 HKAC COC(=O)c1scc2c(Oc3ccccc3C(F)(F)F)cc(C(F)(F)F)nc12 1039358 XZNGRWFKSJIGBU-UHFFFAOYSA-N 421.318 5.913 0 30 HKAC ClC1=C(C=NOCc2ccc(Cl)cc2Cl)CSC2=C1Cc1ccccc12 254626821 DIHRZARYJQZZPY-UHFFFAOYSA-N 422.764 6.703 0 30 HKAC COc1cc([C@H](CC(=O)c2ccccc2)Sc2ccccc2N)cc(OC)c1OC 1042062 MFDZVBRXFRHXGP-QHCPKHFHSA-N 423.534 5.401 0 30 HKAC COc1cccc(NC(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2)c1 1034323 ILTIHYBUWNJGFL-UHFFFAOYSA-N 404.253 5.833 0 30 HKAC CCOC(=O)c1sc(-c2sccc2CSc2ccc(Cl)cc2)nc1C 1039416 CGGATVDURCMLAB-UHFFFAOYSA-N 409.985 6.302 0 30 HKAC O=C(Oc1cc(Cl)c(Cl)cc1Cl)C1c2ccccc2Oc2ccccc21 2145746 JEUZGWLEQMLGRS-UHFFFAOYSA-N 405.664 6.490 0 30 HKAC CC(C)CCCCCCCCCCCCCCC1=NCCN1CCOCCC(=O)O 33638455 HDAQWYJHXHQSBD-UHFFFAOYSA-N 424.670 6.309 0 30 HKAC CCCCCCCCCCCCCCC[C@H](C)CCCCCC[C@@H](C)C(=O)OC 141625738 QEUVKIWBVSPRMW-IZZNHLLZSA-N 410.727 9.254 0 30 HKAC O=C(/C=C/C(=O)Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 1048872 HFWAEZOITMADBC-OWOJBTEDSA-N 404.080 5.434 0 30 HKAC CCCC[C@H](CC)CN1CN(C[C@H](CC)CCCC)CN(C[C@H](CC)CCCC)C1 38645804 IOOQZUUFSICDQX-PFBJBMPXSA-N 423.774 7.428 0 30 HKAC Cc1ccc(I)cc1Cc1ccc(-c2cccc(F)c2)s1 214495847 YXCPJVDQHCCLRJ-UHFFFAOYSA-N 408.279 6.058 0 30 HKAC c1ccc(CN(Cc2ccccc2)c2ncnc3sc(-c4ccccc4)cc23)cc1 4335473 JFMRPQOKBKDTON-UHFFFAOYSA-N 407.542 6.565 0 30 HKAC CC(C)(C)c1ccc(Cn2c(C=Cc3ccccc3Cl)nc3ccccc32)cc1 2265278891 RFEGLJAASWLGPD-UHFFFAOYSA-N 400.953 7.206 0 30 HKAC CC(=O)c1sc(SCc2c(Cl)cccc2Cl)c2c1CC(C)(C)CC2=O 1037763 DTRJUWKQLMEIHW-UHFFFAOYSA-N 413.391 6.705 0 30 HKAC COc1cc([C@@H](CC(=O)c2ccccc2)Sc2ccccc2N)cc(OC)c1OC 1042061 MFDZVBRXFRHXGP-HSZRJFAPSA-N 423.534 5.401 0 30 HKAC O=C1CS[C@@]2(SC(c3cccs3)=NN2c2ccccc2)N1c1ccccc1 4334148 KVENFAQWEZOSEW-HXUWFJFHSA-N 409.561 5.054 0 30 HKAC COc1cc2c(cc1OC)[C@H](CCc1cc(Cl)c(Cl)cc1Cl)N(C)CC2 5699928 IJLARBWXSSXHNL-SFHVURJKSA-N 414.760 5.826 0 30 HKAC CC[C@@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CC1 13672688 SUCZRVASFXLXDM-OAHLLOKOSA-N 401.341 5.722 0 30 HKAC Cc1cc(C)c(CSCCNC(=O)Nc2ccc(OC(F)(F)F)cc2)c(C)c1 4390607 LKLPXXHBENFBON-UHFFFAOYSA-N 412.477 5.565 0 30 HKAC Cc1ccc(-c2csc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)c(C)c1 4390746 WDZWDUXUWZZNNL-UHFFFAOYSA-N 402.268 7.420 0 30 HKAC CC(C)c1ccc(NC(=O)CSc2nnc(CSc3cccs3)n2C)cc1 1038348 RVCCXWNVQWMPRD-UHFFFAOYSA-N 418.613 5.023 0 30 HKAC COC(=O)c1cc(Cl)cc(Cl)c1-c1c(Cl)cc(Cl)cc1C(=O)OC 4343935 WNUIUASUOMIYIA-UHFFFAOYSA-N 408.064 5.540 0 30 HKAC Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=Nc2cc(Cl)cc(Cl)c2)cc1 254875579 XORQAJWXJDMMGA-UHFFFAOYSA-N 417.317 7.112 0 30 HKAC CC[C@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O 723263085 IIHWYLYQAMFJCR-GOSISDBHSA-N 415.489 5.701 0 30 HKAC C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C 13307941 KARZXNDNDLSNJC-GBMOXZOISA-N 414.586 5.864 0 30 HKAC in-vitro CC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1ccc(OC(F)F)cc1 33884426 VFDJYLNAYQDNOS-UHFFFAOYSA-N 416.439 6.714 0 30 HKAC CCCCOCCOP(OCCCCCCCC(C)C)OCCOCCCC 38656313 GWCPZKURSNTMCF-UHFFFAOYSA-N 422.587 6.893 0 30 HKAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O[C@@H](O)C(Cl)(Cl)Cl 263584095 JVLHMVXGPLKLFV-VNBWJKKMSA-N 419.776 5.322 0 30 HKAC O=C(c1ccc(Cl)cc1)n1ccc(C=Cc2ncc(C(F)(F)F)cc2Cl)n1 2265278998 RFFXUDMUIBQENK-UHFFFAOYSA-N 412.198 5.463 0 30 HKAC CO[C@]1(c2ccccc2)Nc2c(Cl)c(C)c(Cl)c(C)c2C(=O)C1(Cl)Cl 39124031 UAFCYIXWEZQEGQ-SFHVURJKSA-N 419.135 5.892 0 30 HKAC Clc1ccc(-n2ccnc2SCc2c(Cl)cccc2Cl)c(Cl)c1 4301741 PDLFIGJILDKRGC-UHFFFAOYSA-N 404.149 6.778 0 30 HKAC CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2cc(C(C)(C)CC(C)(C)C)ccc2O)c1 5351971 NHKWEDRAPLIPAU-UHFFFAOYSA-N 424.669 8.116 0 30 HKAC C[C@@H]1CC[C@@H](c2ncccc2NC(=O)SCc2ccc(C(C)(C)C)cc2)C[C@H]1C 256069452 DFKWICSTUMWXJN-QWFCFKBJSA-N 410.627 7.384 0 30 HKAC Clc1ccc(-c2nccc(-c3cc(-c4ccc(Cl)cc4Cl)no3)n2)cc1 12369828 JJCUOCVBBOVNMC-UHFFFAOYSA-N 402.668 6.426 0 30 HKAC CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCC(=O)O)[C@@]2(C)CC[C@H](O)C[C@H]12 137469873 ZXERDUOLZKYMJM-YEINVYJNSA-N 420.634 5.114 0 30 HKAC CC(=O)OCCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)O 205045830 PSMAASQIIAAWAZ-HTXNQAPBSA-N 406.585 5.734 0 30 HKAC Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(C(C)(C)C)cc2Br)cc1 2150171 AZGDZTTYPUKKCJ-UHFFFAOYSA-N 417.752 5.476 0 30 HKAC O=C(Oc1ccc(Br)cc1C1SCCS1)c1ccc(Cl)cc1 3119874 NLFWEBDHUHQWES-UHFFFAOYSA-N 415.761 5.800 0 30 HKAC COc1ccc(C(=O)Nc2ccccc2Sc2c(Cl)cncc2Cl)cc1 3125978 PJGFHKLUZGIMRS-UHFFFAOYSA-N 405.306 5.801 0 30 HKAC C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1 1532917 JMFOSJNGKJCTMJ-ZHZULCJRSA-N 423.727 6.285 0 30 HKAC in-man Cc1oc2c(F)c(F)c(F)c(F)c2c1C(=O)Oc1ccc(Br)cc1 3119777 WBCJSTYSTABZFI-UHFFFAOYSA-N 403.125 5.279 0 30 HKAC Cc1c(/C=C/c2ccnc(SCc3cccc(Cl)c3)n2)sc2ccccc12 4365895 YYJSNMBTDKVATJ-MDZDMXLPSA-N 408.979 7.116 0 30 HKAC CC(=NOc1cccc(ON=C(C)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 254790208 AZMOQSUBTCMOLC-UHFFFAOYSA-N 414.292 5.994 0 30 HKAC O=C(c1ccc(Cl)c(Cl)c1)N1OC[C@H]2COc3ccc4ccccc4c3[C@H]21 6252845 VNVRJLCCWPECFJ-VLIAUNLRSA-N 400.261 5.284 0 30 HKAC CC(C)CC[C@H](O)[C@@](C)(O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 13546773 ISBSSBGEYIBVTO-NITDDTSBSA-N 418.662 5.474 0 30 HKAC Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 1025160 VYDKGYMALFYYBH-UHFFFAOYSA-N 416.091 6.516 0 30 HKAC Cc1csc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1-c1nc2ccccc2s1 4324999 NJMLDPUOHDMTQO-UHFFFAOYSA-N 421.591 7.275 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@@H]1C[C@H]3N(C)C 136297162 WXRAUJGCSTZIRG-PJTCVQKCSA-N 415.750 8.038 0 30 HKAC CCC/C=C/C[C@@H]1C/C=C\C=C(C)\C=C\C=C/[C@H](O)[C@H](O)/C=C(C)\C=C\C=C\C(=O)N1 263583794 ALYLZDHKQZUVDF-KGBFHTQDSA-N 423.597 5.017 0 30 HKAC OC[C@H](COc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712360 AFYWQPSRSDXEJA-AREMUKBSSA-N 409.529 5.008 0 30 HKAC CCOC(=O)c1nnn(-c2cc(Cl)cc(Cl)c2)c1Sc1ccc(C)cc1 1034933 VMMZHYGTCIVWIC-UHFFFAOYSA-N 408.310 5.210 0 30 HKAC Cc1ccc(NC(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1 1324219 LLTTWYGCEZIIMV-UHFFFAOYSA-N 400.935 5.002 0 30 HKAC CC(C)(C)c1ccc(NC(=O)Nc2sccc2-c2nc3ccccc3s2)cc1 4334840 SKCVKVQLAVDFRL-UHFFFAOYSA-N 407.564 6.966 0 30 HKAC CCCCCC[C@H](CCCCCCCCCCC(=O)OCCOC)OC(C)=O 5820571 QVEPPTMINGAUIA-JOCHJYFZSA-N 400.600 5.979 0 30 HKAC Clc1cccc(COc2ccc(C=NOCc3ccc(Cl)cc3Cl)cc2)c1 254817217 ZMSJQKNMRLUBAZ-UHFFFAOYSA-N 420.723 6.777 0 30 HKAC COc1ccc(NC(=O)O[C@@H]2C(=Cc3c(F)cccc3Cl)N3CCC2CC3)cc1 2265276324 UQQUQBKBXMVRSY-NRFANRHFSA-N 416.880 5.172 0 30 HKAC Cc1cc(C)c2c(n1)sc1c(N(Cc3ccccc3)Cc3ccccc3)ncnc12 4334938 KIPSEFZIAKASLX-UHFFFAOYSA-N 410.546 6.063 0 30 HKAC CCC/C=C/C[C@@H]1C/C=C\C=C(C)\C=C\C=C/[C@@H](O)[C@@H](O)/C=C(C)\C=C\C=C\C(=O)N1 263583795 ALYLZDHKQZUVDF-ZWOWNYCUSA-N 423.597 5.017 0 30 HKAC Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3Cl)s2)cs1 3078889 DZOQTPSJHPUELM-UHFFFAOYSA-N 405.353 5.288 0 30 HKAC O=C(O)CC[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 226859008 YQEZGSBWPFQVLX-LJQANCHMSA-N 421.537 5.729 0 30 HKAC Cc1nn(-c2cc(Cl)ccc2Cl)c(N)c1-c1nc(-c2ccccc2)cs1 3127529 ZVTFHWCCRPAJKE-UHFFFAOYSA-N 401.322 5.860 0 30 HKAC CC[C@H](C)c1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc([C@@H](C)CC)c2O)c1O 200299389 YVFVSMKGHIHIPM-OALUTQOASA-N 424.669 8.311 0 30 HKAC COC(=O)[C@@]1(c2cccc(-c3ccccc3)c2C)[C@H](/C=C(\Cl)C(F)(F)F)C1(C)C 71622070 SUOWXSKRLGPZBV-GEYPENSJSA-N 422.874 6.414 0 30 HKAC CCOc1ccc(-c2cc(C(=O)c3ccnc(-c4ccc(OCC)cc4)c3)ccn2)cc1 204979680 ZWJXONLKUBSQNU-UHFFFAOYSA-N 424.500 5.839 0 30 HKAC CCOC(=O)c1c(C)cc(OCc2ccccc2)c(C=O)c1OCc1ccccc1 2265356035 PFCAJOHEGPKVQP-UHFFFAOYSA-N 404.462 5.142 0 30 HKAC Clc1ccc(CON=C(CSc2ccc(Cl)cc2)c2ccccc2)cc1 254656019 BVGULLDJSLPKKR-UHFFFAOYSA-N 402.346 6.707 0 30 HKAC CCCCC[C@@H](CCCCN1C(=O)[C@@H](c2ccccc2)NC1=S)c1ccccc1 223726532 NDUIQBQQPFZOFN-NZQKXSOJSA-N 408.611 5.979 0 30 HKAC CC1([C@@H]2CC[C@@H]3[C@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO6)OCCO1 504344482 HXAKLOQIIUGBBR-GNWGRXFHSA-N 402.575 5.072 0 30 HKAC O=C(COc1ccc(C2SCCS2)cc1)Nc1cc(Cl)cc(Cl)c1 1047559 GQHHEJPNYVCFRA-UHFFFAOYSA-N 400.352 5.490 0 30 HKAC CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](N(C)CC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 267324796 CXGYCNAPCKUBJN-HPGWHRQDSA-N 417.678 6.467 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]([C@@H](C)CO)[C@](C)(CCO)[C@H]3CC[C@@]21C 146005255 AMBXMKTXDPOXAX-AYZQTRJPSA-N 420.722 6.935 0 30 HKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1)C1CC1 254745930 XKQSPHMBCFUQNJ-ROUUACIJSA-N 418.718 5.564 0 30 HKAC O=c1c(Cc2ccccc2)c(NCc2ccccc2)c2ccccc2n1-c1ccccc1 2570607 OSQQJOABRJSCOK-UHFFFAOYSA-N 416.524 6.194 0 30 HKAC COc1ccc(OCc2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)cc1 4390767 FNGRNRDFHBVPKN-UHFFFAOYSA-N 407.579 6.747 0 30 HKAC O=C1C(=Cc2ccc(Cl)cc2)S[C@H]2c3ccccc3C(=O)N2Cc2ccccc21 4108940 VPCZYOUUMWWWNL-DEOSSOPVSA-N 417.917 5.965 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 97974909 OYXZMSRRJOYLLO-ZTRDJSCOSA-N 402.663 6.360 0 30 HKAC in-vitro CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](N(C)CC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 267324798 CXGYCNAPCKUBJN-TVXRGNGTSA-N 417.678 6.467 0 30 HKAC FC(F)(F)Oc1ccc(Nc2cc(C(F)(F)F)nc3c(Cl)cccc23)cc1 2570490 TXHIICGOBLFIDI-UHFFFAOYSA-N 406.713 6.549 0 30 HKAC CC1=Cc2c(ccc3ccccc23)[C@@H]1[Si](C)(C)[C@@H]1C(C)=Cc2c1ccc1ccccc21 195786266 BFYCOQTXODFUOQ-LOYHVIPDSA-N 416.640 8.481 0 30 HKAC O=C(CSc1c(F)c(F)cc(F)c1F)Nc1ccc(C2SCCS2)cc1 1037373 GDCUPNYRQFWQHE-UHFFFAOYSA-N 419.490 5.452 0 30 HKAC O=C(NCc1cc(Cl)cc(Cl)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3171154 ORNMOCKHEIMSDO-UHFFFAOYSA-N 416.148 5.961 0 30 HKAC O=C1c2ccccc2O[C@H](c2ccccc2)[C@@]12N=NC[C@@H]2c1ccc(Cl)cc1Cl 13465787 MIPAISKJWUAMTD-YSZBQJHXSA-N 423.299 6.298 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2265351637 OSPYNJYSTBNWEX-ZFUSZXHSSA-N 402.707 7.859 0 30 HKAC COc1ccc(C(=O)Nc2cccnc2Oc2ccc(C(C)(C)C)cc2)cc1OC 1043419 XCDOLCVRYIIOFI-UHFFFAOYSA-N 406.482 5.441 0 30 HKAC COc1cccc(C(=O)ON=Cc2c(-c3ccc(Cl)cc3)nc3cc(C)ccn23)c1 254741817 FPBMMIXRIGQGDC-UHFFFAOYSA-N 419.868 5.163 0 30 HKAC Cc1ccc(NC(=O)C=Cc2ccc(CC(C)C)cc2)cc1I 2265279621 IXBIYXQEGDVQPQ-UHFFFAOYSA-N 419.306 5.450 0 30 HKAC CCCC[C@H](CC)CC(C[C@@H](CC)CCCC)([C@@H](CC)CCCC)P(=O)(O)O 96330974 LBIQUFUFAAXVIM-VABKMULXSA-N 418.643 8.332 0 30 HKAC O=S(=O)(Oc1ccc(C=Nc2ccc(F)cc2F)cc1)c1ccc(Cl)cc1 254391617 NOBQRQIQWUVMIH-UHFFFAOYSA-N 407.825 5.137 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N=[S@](C)(=O)c1ccccc1 100218519 NCSRAWJZCOAFRJ-HHHXNRCGSA-N 424.309 5.646 0 30 HKAC Cc1c(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)oc2ccccc12 3139080 YKJXVMCJIXHLSC-UHFFFAOYSA-N 412.289 6.496 0 30 HKAC Cc1ccc(C(=O)c2c(-c3ccccc3)cc(-c3ccccc3)c3c2C(=O)CCC3)cc1 4300951 HHUPNDDYZGAVDS-UHFFFAOYSA-N 416.520 7.079 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C 38262182 UXFVRWPSABSGRQ-AFWJMSMISA-N 402.663 6.360 0 30 HKAC CCCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@@H]1Cc1c(F)cccc1Cl 100397387 OBASEVWDWUVUTI-OAHLLOKOSA-N 407.272 5.130 0 30 HKAC Fc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1Cl 1044707 BYKLAACTVPTIDV-UHFFFAOYSA-N 417.859 5.907 0 30 HKAC NCCCNCCCCCCCCCCCCCCCCCCc1ccccc1 6096138 NVJAPXJEDPZOCC-UHFFFAOYSA-N 402.711 7.409 0 30 HKAC Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1ccc(Br)cc1 2159282 UOSWASLTDRCAFE-UHFFFAOYSA-N 400.319 7.154 0 30 HKAC CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)Nc1cccc(Cl)c1 1035730 LKKCKHWBFDHFCY-UHFFFAOYSA-N 403.891 5.387 0 30 HKAC O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)c1ccccc1 1048748 ZIAGUBGLAKHDGC-UHFFFAOYSA-N 424.884 5.153 0 30 HKAC CC1=NN(c2ccc(Cl)cc2)C(=O)[C@H]1/N=N/c1ccc(Cl)cc1C(F)(F)F 100359955 XBOFPBRUOXECDR-KGHZBTQCSA-N 415.202 5.887 0 30 HKAC CC(C)(C)c1ccc(-c2nnc(SCc3ccc(OC(F)(F)F)cc3)o2)cc1 4394995 RGTVQEWQJPBHNE-UHFFFAOYSA-N 408.445 6.225 0 30 HKAC O=C(NCc1c(C(=O)O)oc2ccccc12)OCC1c2ccccc2-c2ccccc21 400293964 OIMGXRSGZSWQMC-UHFFFAOYSA-N 413.429 5.170 0 30 HKAC C[C@@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5S[C@@H]5C(=O)CC[C@@]3(C)[C@@H]45)[C@@H]1CCC2=O 2265351829 ULJLEUVZNALJSD-LDKYYHFJSA-N 407.579 5.634 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](c1ccccc1)C1CCCC1 2160865 YIOMUNPXWROPOT-SFHVURJKSA-N 415.377 6.637 0 30 HKAC O=C(Nc1cc2ccccc2s1)N1CCN(Cc2c(F)cccc2Cl)CC1 20421627 BPEPKMJSLJPOFO-UHFFFAOYSA-N 403.910 5.044 0 30 HKAC O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)Nc1ccc(Cl)cc1Cl 1030443 MGECKNCGBFQJPT-UHFFFAOYSA-N 400.237 6.039 0 30 HKAC O=C(OCCCC1CCCCC1)c1ccccc1C(=O)OCCCC1CCCCC1 33608976 IPPGURVEOVWSRH-UHFFFAOYSA-N 414.586 6.721 0 30 HKAC CCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCCCCO 59263943 NFWSWTPQAMQMPE-VWLOTQADSA-N 412.699 8.122 0 30 HKAC CC(C)CCn1cc(CCNC(=O)c2cc(-c3ccccc3)[nH]n2)c2ccccc21 888088402 WJFRJNULKWVPLN-UHFFFAOYSA-N 400.526 5.050 0 30 HKAC Cc1ccc(SC[C@H]2C[C@](Cn3ccnc3)(c3ccc(Cl)cc3)N(C)O2)cc1 1482475 CZCOAEUOUOJROA-IRLDBZIGSA-N 413.974 5.168 0 30 HKAC O=C(Nc1cccnc1Sc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 1043468 VCBBWPMQPXKNID-UHFFFAOYSA-N 408.832 6.157 0 30 HKAC CON=C(CSc1ccccc1C(=O)OC)c1sc(-c2ccccc2)nc1C 254351343 VEEGVTZCOOIQSA-UHFFFAOYSA-N 412.536 5.048 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1CCC[C@H]1OC(=O)Oc1ccccc1 2265352141 RZOOZMJTWINBBG-RSRIQPTJSA-N 403.519 5.310 0 30 HKAC S=C(Nc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1Br 1045309 IVKXMINYURIECD-UHFFFAOYSA-N 410.551 6.218 0 30 HKAC CC(C)C[C@@H](C)Nc1ccc(OCCOc2ccc(N[C@H](C)CC(C)C)cc2)cc1 5138281 JYSYQSXGESZDCA-FGZHOGPDSA-N 412.618 6.837 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@@H](C)CC 5822064 RPEMFIXNDWKIKW-FKBYEOEOSA-N 418.618 7.069 0 30 HKAC CCOC(=O)c1sc(/S(C)=N/C(=O)Nc2ccccc2Cl)c2c1CCC=C2 8648421 VULRGQOKPYBPHU-UHFFFAOYSA-N 422.959 5.560 0 30 HKAC CCCC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)[C@H]1Cc1c(F)cccc1Cl 1044826 OBASEVWDWUVUTI-HNNXBMFYSA-N 407.272 5.130 0 30 HKAC O=C(Nc1ccccc1-c1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Cl)cc1 2163023 NUHZKIFKLVNSNN-UHFFFAOYSA-N 410.260 5.963 0 30 HKAC Fc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c(F)c1 1044706 GICLAIWWZMLOMX-UHFFFAOYSA-N 401.404 5.393 0 30 HKAC CCCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CCC)cc2)cc1 223660859 IANCUNCADYBCIL-WCWDXBQESA-N 408.538 6.828 0 30 HKAC Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2cccc3ccccc23)o1 4334644 OOICTEICZTVUTC-UHFFFAOYSA-N 405.816 6.313 0 30 HKAC CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 5821816 TWAOKHHZKFMFMD-OAQYLSRUSA-N 414.545 6.958 0 30 HKAC C[C@](O)(CC[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 195750884 WLDYCAPWRSSLDI-AVCKHWJFSA-N 418.738 6.406 0 30 HKAC Cc1ccc(-c2nc(-c3ccccc3)ncc2N=Nc2cc(Cl)cc(Cl)c2)cc1 254392229 FOSKXNHOICZLSR-UHFFFAOYSA-N 419.315 7.841 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1ccc(-c2cccs2)n1 1034355 IFHMAMKKDKLGBD-UHFFFAOYSA-N 404.278 5.570 0 30 HKAC CSc1sc(C(=O)Sc2c(Cl)cc(Cl)cc2Cl)c2c1C=CCC2 3120105 MSPJNBOZGVIRLM-UHFFFAOYSA-N 421.823 7.322 0 30 HKAC CCCCN=c1oc2ccccc2cc1C(=O)Nc1nnc(-c2cccc(C)c2)s1 254344854 RIWHDJNTEUKOKT-UHFFFAOYSA-N 418.522 5.213 0 30 HKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Oc1ccccc1N1CCCCC1 4307672 NKLMDLMJMBZQPS-UHFFFAOYSA-N 402.494 5.867 0 30 HKAC COC(=O)CCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 140223134 DDTWEFZMKFYQQK-GMQQYTKMSA-N 424.754 9.355 0 30 HKAC O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CC=C(c2ccccc2)CC1 4336084 LSXCGYFCOPSKNL-UHFFFAOYSA-N 410.517 5.005 0 30 HKAC O=C(c1cccc(C(F)(F)F)c1)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 1039537 CSXNHCIQNHJCOC-KRWDZBQOSA-N 412.333 5.489 0 30 HKAC CN1C(=C(C(=O)c2ccco2)C(=O)c2ccco2)Sc2ccc3ccccc3c21 5140910 SGMODQNVAQABMZ-UHFFFAOYSA-N 401.443 5.545 0 30 HKAC O=S(=O)(Oc1ccc(N=Cc2cccs2)cc1)c1cc(Cl)ccc1Cl 254408161 NGXMLBXWKMRQQG-UHFFFAOYSA-N 412.319 5.573 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 256335257 YMMFNKXZULYSOQ-FRYLZWIASA-N 420.678 5.554 0 30 HKAC O=C(O)c1cc(-c2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1 1565503632 GVJSPWPIIRPTNK-UHFFFAOYSA-N 410.469 6.210 0 30 HKAC Cc1ccc(CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)cc1 1044549 BGQMWQXNTCTNJV-UHFFFAOYSA-N 402.441 5.490 0 30 HKAC O=C(CSc1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1043543 XQENMZJVEXYUOZ-LJQANCHMSA-N 424.875 5.602 0 30 HKAC Cn1c(Sc2nc3ccc(Cl)cc3s2)nnc1-c1ccc2ccccc2c1 4324990 OQRNORIPVXPTKU-UHFFFAOYSA-N 408.939 6.050 0 30 HKAC Cc1cccc(-c2noc(-c3cc(-c4ccccc4Cl)oc3C(F)(F)F)n2)c1 4390794 RXSFIUXYGIKOQA-UHFFFAOYSA-N 404.775 6.644 0 30 HKAC COc1ccc([C@H]2c3ccsc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1 1039067 HZQPFDYSZVZWMD-FQEVSTJZSA-N 417.452 5.563 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@H](C)CC 256073423 NXXILHVVOZJPEM-FSSWDIPSSA-N 418.618 7.069 0 30 HKAC CC(C)(C)OC(=O)N1CCC[C@@H]([C@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059856 YEHLESCICRYFPD-PXDATVDWSA-N 411.542 5.120 0 30 HKAC CCOC(=O)c1noc(C)c1-c1csc(COc2cc(Cl)cc(Cl)c2)n1 1047763 DRLFBRQYXGLABN-UHFFFAOYSA-N 413.282 5.169 0 30 HKAC O=S(=O)(CCSCc1csc2ccccc12)c1ccc(Cl)cc1Cl 8618316 HUOOSGIEENAPCE-UHFFFAOYSA-N 417.404 5.915 0 30 HKAC CC(C)(C)Cc1cc(CC(C)(C)C)c([N+](=O)[O-])c(CC(C)(C)C)c1Br 140201962 PJJTYFZOOMXAOP-UHFFFAOYSA-N 412.412 7.123 0 30 HKAC C[C@H](CC[C@@H]1OC1(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6201930 OSENKJZWYQXHBN-XVYZBDJZSA-N 400.647 6.520 0 30 HKAC in-vitro FC(F)(F)Oc1ccc2nc(C=Cc3cccc4ccccc34)c3c(c2c1)SCC3 2265279336 BNQYFDYXCJTPCF-UHFFFAOYSA-N 423.459 7.105 0 30 HKAC CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC[C@H](C)CC)cc2)cc1 5820369 PFFXLOXLWSVOSP-LJQANCHMSA-N 412.526 6.068 0 30 HKAC CCCC[C@@H](C)CCCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC 33609359 IUYBJQLDYPVZHG-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC CC[C@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1NCCOC1=O 96346957 FWJZIFWJVWZQOE-LADGPHEKSA-N 424.670 5.514 0 30 HKAC Cc1ccc(Oc2ncccc2NC(=O)CSc2ccc(Cl)cc2)c2c1CCC2 1038812 XWZUOTGKAKQFPQ-UHFFFAOYSA-N 424.953 6.055 0 30 HKAC CC(C)(C)c1ccc(OC(=O)NC(=O)c2c(F)cccc2Cl)c(C(C)(C)C)c1 3118262 HIIQSAVMYYQRBG-UHFFFAOYSA-N 405.897 6.003 0 30 HKAC Clc1ccccc1C=Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCS2 2265279200 HJVJQAJVVUFGLJ-UHFFFAOYSA-N 415.945 7.499 0 30 HKAC Cc1cn(CCC(=O)Nc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c2ccccc12 1029461 PZLFHQHFDJLSJT-UHFFFAOYSA-N 412.415 5.183 0 30 HKAC CCc1cccc(CC)c1NC(=O)[C@@H](Sc1ccc(Cl)cc1)c1ccccc1 3135208 UMUPAEJTYVGUMI-QHCPKHFHSA-N 409.982 6.937 0 30 HKAC C[C@@H](CCOc1nc2ccccc2nc1OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 6020643 ODACTJFERGTLMN-PMACEKPBSA-N 414.634 7.312 0 30 HKAC S=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)Nc1cccc(Cl)c1Cl 8648751 WQTPXXCUVUSTBH-UHFFFAOYSA-N 423.752 7.248 0 30 HKAC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1 1047112 LWVJYLLNGUNSAF-UHFFFAOYSA-N 408.860 5.727 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 95099787 RIVQQZVHIVNQFH-MRBFWTDXSA-N 420.678 5.410 0 30 HKAC O=C(NC(=O)N(Cc1ccccc1)[C@H]1C[C@H]2CC[C@H]1C2)c1c(Cl)cccc1Cl 102923261 HAZNMFGNLXWTQJ-BXWFABGCSA-N 417.336 5.534 0 30 HKAC CC(C)(C)OC(=O)Nc1ccc([C@@H]2[C@H](O)CCCc3cncn32)c(-c2ccccc2)c1 1777699120 SIIQDUSMQYRWFZ-DHIUTWEWSA-N 419.525 5.184 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc2ccccc2oc1=O 1033020 OXYWELSAHXOWIO-UHFFFAOYSA-N 401.262 5.083 0 30 HKAC CCOc1c2cccc1Cc1cccc(c1)Cc1cccc(c1)Cc1cccc(c1)C2 96347712 ABMZVEFZPQYTCI-UHFFFAOYSA-N 404.553 6.762 0 30 HKAC O=C(Oc1ccc(-c2csnn2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 1035059 ZZJHIEKVPARUEL-UHFFFAOYSA-N 418.318 5.462 0 30 HKAC CCOC(=O)c1cnc2c(F)ccc(F)c2c1Sc1cccc(C(F)(F)F)c1 3046557 CFNDXJQYXJCRJZ-UHFFFAOYSA-N 413.367 5.860 0 30 HKAC CC(C)(C)c1ccc2[nH]c(/C(=C\c3ccc(F)cc3)NC(=O)c3ccccc3)nc2c1 4337552 UCGGZBGVWZLCTO-HZHRSRAPSA-N 413.496 5.928 0 30 HKAC CCCCCCN1C(=O)c2ccccc2[C@@H](C(=O)O)[C@H]1c1c(F)cccc1Cl 4381357 KGEIIHWRPDKIFB-QUCCMNQESA-N 403.881 5.425 0 30 HKAC O=C(NCCSCc1c(F)cccc1Cl)Nc1ccc(OC(F)(F)F)cc1 8618196 WXMFAHPQECQXKV-UHFFFAOYSA-N 422.831 5.433 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=[S@](C)(=O)c1ccccc1 13466071 MWULHYBQTWZBHM-AREMUKBSSA-N 409.294 5.254 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](N(C)C)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 137396063 WXRAUJGCSTZIRG-OIJOHJFWSA-N 415.750 8.038 0 30 HKAC CC[C@H](C(=O)OC(C)(C)Cc1ccc(Cl)cc1)N1[Si](C)(C)CC[Si]1(C)C 263590047 WNYIJIPGQROPHT-GOSISDBHSA-N 412.122 5.709 0 30 HKAC Cc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2ccc(C(F)(F)F)cn2)no1 1047064 YSHVAGUKEDMJEE-UHFFFAOYSA-N 424.741 5.573 0 30 HKAC CCCCC[C@H](CC)OC(=O)C[C@H](C/C=C/CCCCCCCC(=O)O)C(=O)O 141939925 FXDUSQQHFGYYRG-IXNXTHMNSA-N 412.567 5.741 0 30 HKAC Cc1c(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)sc2cc(C(C)(C)C)sc12 4324112 FOMWDFDSSFXGJV-UHFFFAOYSA-N 410.608 7.583 0 30 HKAC Cc1ccc(Oc2ncccc2NC(=O)c2ccc3c(c2)OCCCO3)c2c1CCC2 1034350 CGILNBOXPOLWSX-UHFFFAOYSA-N 416.477 5.085 0 30 HKAC CN(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1OC(=O)Oc1ccccc1 5355364 VUQGHADVOJMBSU-UHFFFAOYSA-N 403.478 5.839 0 30 HKAC COc1ccc(Oc2ncccc2NC(=O)Nc2cccc(C(F)(F)F)c2)cc1 1043426 ZQJCQHLBDBEUGT-UHFFFAOYSA-N 403.360 5.545 0 30 HKAC O=C(c1ccccc1)[C@H](c1ccccc1)[C@H](Nc1ccc(Cl)cc1)c1ccccc1 4390349 BWDOBTPZXFGBKM-CLJLJLNGSA-N 411.932 7.160 0 30 HKAC Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)no2)c(C)cc1Cl 12369706 WGRAETQOJVSXAY-UHFFFAOYSA-N 414.836 6.198 0 30 HKAC CC[C@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1CNCCO1 223647634 QJWASXGSZFWFQK-BJKOFHAPSA-N 410.687 5.987 0 30 HKAC COc1ccc(C(=NOC(=O)c2ccc(C)cc2)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1 263630288 AVRLGHHVAPJSTH-DHIUTWEWSA-N 419.908 6.022 0 30 HKAC CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)[C@H]1c1ccc(Cl)c(C)c1 2153122 JBVUCLQBWPOPBG-OAHLLOKOSA-N 420.966 5.107 0 30 HKAC CCCCCCCCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O 100107790 FIDDSQGCUOJNBD-UHFFFAOYSA-N 413.643 6.499 0 30 HKAC Cc1ccc(NC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1Cl 20432054 JHCPZRKRIPMOHL-UHFFFAOYSA-N 417.940 5.568 0 30 HKAC CN(C)c1ccc(C(=O)Nc2ccc(Oc3c(Cl)cccc3Cl)nc2)cc1 1035275 DQTBNFVTPVVZLC-UHFFFAOYSA-N 402.281 5.499 0 30 HKAC Cc1ccc(CON=Cc2ccc(-c3ncc(C(F)(F)F)cc3Cl)cc2)cc1 254617326 NNZVAWZRFYVMOT-UHFFFAOYSA-N 404.819 6.280 0 30 HKAC O=C(CCCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1Cl 1048848 GWYKKOHPACHXJR-UHFFFAOYSA-N 420.123 6.048 0 30 HKAC FC(F)(F)COc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cn1 3138430 XOSXSOUOKJIHPR-UHFFFAOYSA-N 401.797 5.018 0 30 HKAC O=C(NCCSC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 3467542 ONVUMZSTNQEGEP-UHFFFAOYSA-N 423.148 5.604 0 30 HKAC Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1cc(Cl)ccc1Cl 44709987 SFMVNZLOHORTIO-QZQOTICOSA-N 412.254 5.097 0 30 HKAC COC(=O)CCCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C 140222992 DDTWEFZMKFYQQK-OYUWMTPXSA-N 424.754 9.355 0 30 HKAC Cc1c(C(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)cnn1-c1ccc(Cl)cc1 1034812 JVFXRJSYIBZGTP-UHFFFAOYSA-N 412.280 5.130 0 30 HKAC CC(=O)O[C@H](C(Cl)(Cl)Cl)P(=O)(Oc1ccccc1)Oc1ccccc1 1854761 RJUFATJOENABQE-HNNXBMFYSA-N 423.616 5.597 0 30 HKAC Cc1ccccc1Nc1nc(-c2c(-c3ccc(Cl)cc3Cl)noc2C)cs1 3467433 DTMPXAKWRHHGFY-UHFFFAOYSA-N 416.333 7.132 0 30 HKAC Clc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)C2c2cccnc2)cc1 19324300 VURSMLXLVOPPCM-UHFFFAOYSA-N 412.364 5.795 0 30 HKAC O=C(O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C1CCCCC1 675051673 XPJVCGPGOBCUOR-XZOQPEGZSA-N 419.521 5.148 0 30 HKAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@@]32C)OCCO6)OCCO1 2265351410 HXAKLOQIIUGBBR-NVNANWAMSA-N 402.575 5.072 0 30 HKAC C[C@H](N[C@H]1CCCC[C@H]1NC(=O)c1ccc(Cl)cc1)c1cccc2ccccc12 44019428 YTFUQWWKTIWYEY-YRUKQIKQSA-N 406.957 5.885 0 30 HKAC in-vitro FC(F)(F)Oc1ccc2nc(C=Cc3ccccc3Cl)c3c(c2c1)SCC3 2265279344 CWXBFJYDWFUQOJ-UHFFFAOYSA-N 407.844 6.605 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 2265351649 OYXZMSRRJOYLLO-NVSQUTENSA-N 402.663 6.360 0 30 HKAC Nc1c(C(=O)c2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12 2578765 DGWQKHVTOJDLOF-UHFFFAOYSA-N 407.498 5.839 0 30 HKAC CC(C)C[C@H](C)Nc1ccc(OCCOc2ccc(N[C@H](C)CC(C)C)cc2)cc1 5138275 JYSYQSXGESZDCA-SZPZYZBQSA-N 412.618 6.837 0 30 HKAC O=S(=O)(CCSc1ccc(Cl)cc1)CCSc1ccc(Cl)cc1 1024449 RCHXLLXUMHACCW-UHFFFAOYSA-N 407.409 5.293 0 30 HKAC CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@@H]1C[C@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 96031508 OKUZYZZYXCUVKO-DNNYETPZSA-N 406.607 5.631 0 30 HKAC in-vitro CC1(C)CCC(C)(C)c2cc(-c3csc(-c4ccc(C(F)(F)F)cc4)n3)ccc21 4390771 DKTHDZCZBDFSOY-UHFFFAOYSA-N 415.524 7.845 0 30 HKAC CC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1 1027767 KGOVHTHIBLAJMO-UHFFFAOYSA-N 413.564 5.716 0 30 HKAC CC(C)(C)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 380902542 TXFDCIRTKOUMOZ-UHFFFAOYSA-N 415.489 6.043 0 30 HKAC CCCc1c(C(=O)NCc2csc3ccc(Cl)cc23)cnn1-c1ccccc1 1032492 UZAISJPQWGIEAK-UHFFFAOYSA-N 409.942 5.623 0 30 HKAC CCCN(CCC)CCOC(=O)c1cccc2c(=O)c(C)c(-c3ccccc3)oc12 2026612 SDTLGWAEKHOECL-UHFFFAOYSA-N 407.510 5.047 0 30 HKAC O=C(O)c1ccccc1N(C(=O)c1ccccc1O)c1cccc(C(F)(F)F)c1 39123578 KNTZNZGWGIMZHX-UHFFFAOYSA-N 401.340 5.088 0 30 HKAC O=C(O)C[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 675072400 FMJOARZROHYKMD-KRWDZBQOSA-N 413.473 5.404 0 30 HKAC Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(C)c1Sc1ccc(Cl)cc1 3127538 IVZTTXMSHBTCTA-UHFFFAOYSA-N 418.271 6.361 0 30 HKAC CCN(CC)CCN(C(=O)Nc1c(C)cccc1Cl)c1c(C)cccc1Cl 33875599 FRFJAKNFKQANCO-UHFFFAOYSA-N 408.373 5.991 0 30 HKAC CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1 101774339 NXIXBHMKUKUWCV-VSGBNLITSA-N 400.606 7.520 0 30 HKAC biogenic O=C(CN1CCN(CC=Cc2ccccc2)CC1)Nc1ccc(C2CCCCC2)cc1 2265279697 VOTFHDAYWXJOMB-UHFFFAOYSA-N 417.597 5.004 0 30 HKAC COc1cc([C@H]2CC(c3ccccc3)=Nc3ccccc3S2)cc(OC)c1OC 984736 BNKGXAVOYMDBJV-HSZRJFAPSA-N 405.519 6.070 0 30 HKAC O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1 1030450 DEDABWSOZIRTFU-UHFFFAOYSA-N 415.343 5.631 0 30 HKAC O=C1O[S@@](=O)C(c2ccccc2)(c2ccccc2)C1(c1ccccc1)c1ccccc1 32286936 CIFDPSYRKUSXHV-HKBQPEDESA-N 424.521 5.137 0 30 HKAC COc1ccc(CNc2nc(C)nc(C)c2Oc2ccc(Cl)cc2Cl)cc1 1047919 YMIYMQBXJASGQU-UHFFFAOYSA-N 404.297 5.813 0 30 HKAC COc1ccc(Br)cc1C=C1C(=O)N(c2ccccc2)N=C1C(C)(C)C 5520497 YDXIAAYPLSGGBH-UHFFFAOYSA-N 413.315 5.290 0 30 HKAC O=C(Nc1cccc(Cl)c1)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20432050 WQVCTQFONPCJLZ-UHFFFAOYSA-N 403.913 5.260 0 30 HKAC O=C(O)CC[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 226859001 YQEZGSBWPFQVLX-IBGZPJMESA-N 421.537 5.729 0 30 HKAC O=C(Nc1ccccc1SCc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 3169992 MOHSOEQENSVMHY-UHFFFAOYSA-N 421.871 6.903 0 30 HKAC CCc1cc2c(cc1-c1csc(-c3ccc(OC)cc3)n1)C(C)(C)CCC2(C)C 4365345 QMRNXPVLYLISMJ-UHFFFAOYSA-N 405.607 7.397 0 30 HKAC CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1 248246910 HLAAQSOEPOMMTF-VVPTUSLJSA-N 410.520 7.202 0 30 HKAC O=[N+]([O-])c1ccc([C@H]2CCCCC2=NOCc2ccc(Cl)cc2)c([N+](=O)[O-])c1 254762315 DDXJTNNYJDQXBU-MRXNPFEDSA-N 403.822 5.387 0 30 HKAC FC(F)(F)c1cc(-c2noc([C@H]3CCc4ccccc4O3)n2)cc(C(F)(F)F)c1 1026583 IIJIVFCMNSINFI-OAHLLOKOSA-N 414.305 5.841 0 30 HKAC Cc1c(C)c(C)c(CSCc2nnc(S)n2-c2ccc(F)cc2)c(C)c1C 1025182 ODINNDWYBVFHHF-UHFFFAOYSA-N 401.576 5.671 0 30 HKAC CC1(C)COP(=O)(Cc2ccc(CP3(=O)OCC(C)(C)CO3)cc2)OC1 5762395 HEJAJPLMZFPDTC-UHFFFAOYSA-N 402.364 5.219 0 30 HKAC CC[C@H](C)Cc1ccc(OC(=O)c2ccc(-c3ccc(C[C@H](C)CC)cc3)cc2)cc1 5922235 RHUXKIANICSJAI-YADHBBJMSA-N 414.589 7.750 0 30 HKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1Oc1ccccc1 1033402 HYWSNMWOJGWOFZ-UHFFFAOYSA-N 410.473 6.702 0 30 HKAC CCOC(=O)c1c(Nc2ccccc2F)sc(C(=O)c2ccc(Cl)cc2)c1N 3129197 PMJIEBTYAXFZLJ-UHFFFAOYSA-N 418.877 5.274 0 30 HKAC CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C 38657094 LZZFTQBNXQLULW-UHFFFAOYSA-N 404.591 6.823 0 30 HKAC CCCCCCCCCCCCNC(=O)Nc1cccc2ccc(Cl)c(O)c12 223673376 LZYHIDVXBOMAEW-UHFFFAOYSA-N 404.982 7.241 0 30 HKAC CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCC(=O)O)CC[C@@H]3[C@@H]2[C@@H]1O 953020882 ZXERDUOLZKYMJM-XJEVRXBYSA-N 420.634 5.114 0 30 HKAC O=C(NCc1ccc(Cl)c(Cl)c1)c1cccnc1Sc1cccc(Cl)c1 8626726 LEMDFEAZLYQFSY-UHFFFAOYSA-N 423.752 6.123 0 30 HKAC CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)CC1=CC3)C(C)C 256447493 ODKQKCINTCFCGY-XTSNKHFISA-N 412.702 8.089 0 30 HKAC biogenic CCc1ccc(OP(=O)(Oc2ccc(CC)cc2)Oc2ccc(CC)cc2)cc1 5688582 BMPBPTNLNBRGOT-UHFFFAOYSA-N 410.450 7.019 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 96014371 YSKVBPGQYRAUQO-JILZAPBDSA-N 414.718 8.025 0 30 HKAC Cc1ccc(-n2c(COc3ccc(Cl)c(C)c3)nnc2-c2ccc(Cl)cc2)cc1 33892732 OMEHJZPXXLTGQM-UHFFFAOYSA-N 424.331 6.437 0 30 HKAC CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CCN(C)C3 20432228 DRFKXKZJRZEGFR-UHFFFAOYSA-N 404.992 5.057 0 30 HKAC FC(F)(F)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1 4389079 GRCBTWGDLTXBPE-WMZHIEFXSA-N 409.476 7.236 0 30 HKAC Cc1cc(NC(=O)C=Cc2ccc(OC(F)(F)F)cc2)ccc1Br 2265279651 MWMJLYQLLJBTDX-UHFFFAOYSA-N 400.194 5.308 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1 1035044 CZVOGSNEDKVQBN-LJQANCHMSA-N 403.334 6.235 0 30 HKAC CSc1nnc(SCc2csc(-c3ccc(C(F)(F)F)cc3)n2)s1 1047665 FZEDNIPXDXEDBB-UHFFFAOYSA-N 405.517 5.695 0 30 HKAC Clc1ccc(-c2nc(-c3cccnc3)ncc2N=Nc2ccccc2)c(Cl)c1 254747355 AOBKSXUVDPCRIB-UHFFFAOYSA-N 406.276 6.928 0 30 HKAC Sc1nnc(CN2c3ccccc3Sc3ccccc32)n1-c1ccc(Cl)cc1 1033666 HGUOCTJFTOYSNY-UHFFFAOYSA-N 422.966 6.012 0 30 HKAC CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1cccc(Cl)c1 1036446 CFNNOWNVNAZZGL-UHFFFAOYSA-N 400.887 5.889 0 30 HKAC CC(C)N(C(C)C)P(OCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 2562365 OCQXCPQSBNWTOF-UHFFFAOYSA-N 414.313 7.073 0 30 HKAC in-vitro O=C(O)C[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 4299260 RXBITLXZMVCYKD-SFHVURJKSA-N 407.510 5.339 0 30 HKAC CC(C)(CC(=O)NC1CCN(Cc2ccccc2)CC1)Sc1ccc(Cl)cc1 4334632 XLTXTGHQOQMSHX-UHFFFAOYSA-N 417.018 5.382 0 30 HKAC Cc1ccc(SC(=O)c2cc(C)n(-c3c(Cl)cc(Cl)cc3Cl)n2)cc1 4394457 AXRZTYWMLRZQPT-UHFFFAOYSA-N 411.741 6.382 0 30 HKAC O=C(Nc1ccc(N2CCCCC2)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4334105 DBALNIGWNPNNHQ-UHFFFAOYSA-N 416.365 5.967 0 30 HKAC COC(=O)c1ccccc1NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1034125 NRUANCRRUFJXIG-UHFFFAOYSA-N 406.221 5.418 0 30 HKAC CC(C)n1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc21 2151187 DXKVHXDPVWOPGK-UHFFFAOYSA-N 412.864 6.264 0 30 HKAC Cc1ccc2c(c1)CCCN2C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1026705 CZRTZZHTZSLKCI-UHFFFAOYSA-N 401.293 5.858 0 30 HKAC O=c1c(-c2ccccc2)c(O)c(Br)c(-c2ccccc2)n1-c1ccccc1 2557667 GIRBJGHYOSPAQE-UHFFFAOYSA-N 418.290 5.640 0 30 HKAC FC(F)(F)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1 4389101 VOSTTYYRLBZYKO-HTAPYJJXSA-N 411.448 6.682 0 30 HKAC COc1ccc(N(C(=S)Nc2cc(Cl)ccc2Cl)[C@@H](C)CC(C)C)cc1 3137931 QGJFKEPQLBXTBI-AWEZNQCLSA-N 411.398 6.640 0 30 HKAC CC(C)CCCCCCCOC(=O)[C@H]1CC[C@@H]1C(=O)OCCCCCCCC(C)C 5440834 UMYXQNSTAYTVQI-ZEQRLZLVSA-N 424.666 7.092 0 30 HKAC Clc1ccc(OCCO/C(=C/n2ccnc2)c2ccc(Cl)cc2Cl)cc1 13209855 ABVFVJRTKMVJMV-XDHOZWIPSA-N 409.700 5.895 0 30 HKAC Cc1ccc(S(=O)(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 1043437 SSRXPQHIXRFDON-UHFFFAOYSA-N 423.321 5.077 0 30 HKAC O=C(Nc1ccccc1Sc1nccc(C(F)(F)F)n1)c1ccc(Cl)cc1 1028037 KEGNJJKZZSJUAU-UHFFFAOYSA-N 409.820 5.552 0 30 HKAC CC(C)(C)OP(=O)(CN(Cc1ccccc1)Cc1ccccc1)OC(C)(C)C 200273281 FVIGYHPEOPZBAW-UHFFFAOYSA-N 403.503 6.470 0 30 HKAC COc1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC1CCCC1 1040088 GAFXRWWIWKIFRB-UHFFFAOYSA-N 410.392 5.559 0 30 HKAC CCCC[C@@H](CC)COc1ccc(OC[C@H](CC)CCCC)c(Br)c1 6273875 POEBMTRTBNMLLL-RTBURBONSA-N 413.440 7.640 0 30 HKAC ClC1=C(Cl)[C@@]2(Cl)[C@@H]3CC(Cl)(Cl)C[C@H]3[C@@]1(Cl)C2(Cl)Cl 100962162 JBZJEPYXXVKOKF-BDHYBZKISA-N 409.782 6.032 0 30 HKAC Cc1ccc(S(=O)(=O)Nc2ccc(C=Cc3nc4ccccc4s3)cc2)cc1 2265279051 JAXDBKFDXOTEFZ-UHFFFAOYSA-N 406.532 5.576 0 30 HKAC Cc1cc(N(CCO)CCC#N)ccc1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl 111492595 FTGDWORKLZCBFJ-GHVJWSGMSA-N 422.272 5.338 0 30 HKAC FC(F)(F)c1cc(C(F)(F)F)c2ccc(NN=Cc3cccc(Cl)c3)nc2n1 8673000 ODUHCVCXHRTYKP-UHFFFAOYSA-N 418.728 5.767 0 30 HKAC FC(F)(F)c1ccc(-c2csc(C3(c4ccc(Cl)cc4Cl)CC3)n2)cc1 12369179 HEMFXLUXQRHCLQ-UHFFFAOYSA-N 414.279 7.216 0 30 HKAC CC1(C)CCc2cc(-c3ccnc(SCC(=O)c4ccc(Cl)cc4)n3)ccc2O1 1038651 OMUPGCYNBOEDGT-UHFFFAOYSA-N 424.953 5.876 0 30 HKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(-c2ccc(Cl)cc2)n1 2142108 ONEDZRURVATYPI-UHFFFAOYSA-N 421.736 7.401 0 30 HKAC COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCc1ccccc1 199521912 MPMFDHBRQAHUGH-UHFFFAOYSA-N 409.848 5.754 0 30 HKAC CC(C)(C)c1ccc(C(=O)NN=Cc2ccc(OCc3cccc(Cl)c3)cc2)cc1 254866445 IODNEIVSINDULT-UHFFFAOYSA-N 420.940 5.980 0 30 HKAC CCCc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cnn1-c1ccccc1 1026459 INWSERMAPKZOMT-UHFFFAOYSA-N 404.392 5.367 0 30 HKAC CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)N(C)C 111396656 CEHMUNRRTVABKG-QFIPXVFZSA-N 412.659 5.769 0 30 HKAC CC(C)[C@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)C(C)C 136441968 VAHCYFOBAFUITF-YTAOHXRWSA-N 400.584 7.543 0 30 HKAC COC(=O)CCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C 140222828 DDTWEFZMKFYQQK-QKDODKLFSA-N 424.754 9.355 0 30 HKAC Cc1c(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)sc2ccc(Cl)cc12 4390774 IACSVZVLMGMCGR-UHFFFAOYSA-N 409.885 7.672 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 26268894 LGJMUZUPVCAVPU-SQPFWOCISA-N 416.734 8.105 0 30 HKAC CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 38149312 ZXERDUOLZKYMJM-YBSDLUIVSA-N 420.634 5.114 0 30 HKAC O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)c1ccc(F)cc1 1040487 XLCJJTLNDICVFR-UHFFFAOYSA-N 413.861 5.295 0 30 HKAC CC(C)=CCc1c(-c2ccc(O)cc2O)oc2cc3c(c(O)c2c1=O)C=CC(C)(C)O3 13130923 XIWCDUHPYMOFIL-UHFFFAOYSA-N 420.461 5.270 0 30 HKAC biogenic,in-vitro CCCC[C@H](CC)COCCOP(=O)(O)OCCOC[C@@H](CC)CCCC 33608300 ZGTYWSPCTMYUOZ-PMACEKPBSA-N 410.532 5.586 0 30 HKAC Cc1nc(C(F)(F)F)ccc1-c1nnc(SCc2c(F)cccc2Cl)o1 1023490 LPTXZEZIWSFHLT-UHFFFAOYSA-N 403.788 5.544 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1 1024979 ZCVLGLDQKCRWTO-UHFFFAOYSA-N 404.941 6.416 0 30 HKAC Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)Nc2c(F)cccc2F)c(C)c1C 3169954 RSCGCMIEQGDLLA-UHFFFAOYSA-N 407.460 5.990 0 30 HKAC CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)ccc1O 5854691 BMIMEYWWZBBDCM-QHCPKHFHSA-N 408.494 5.527 0 30 HKAC biogenic,in-vitro COc1nnc(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)n1 33868576 GVFKFYGNPURBDY-UHFFFAOYSA-N 401.080 5.828 0 30 HKAC Cc1c(C)c(C)c(C[C@@H]2CC[C@H](Cc3c(C)c(C)c(C)c(C)c3C)C2=O)c(C)c1C 13464400 KUQNPHCJNMOZNG-WMPKNSHKSA-N 404.638 7.151 0 30 HKAC C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 34023687 JJFYNCJHSCTBPW-TVQCKQBJSA-N 400.647 6.424 0 30 HKAC in-vitro C[C@@H](c1ccccc1)[C@H](C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 5735472 LOOGANXPLOAKII-CUNXSJBXSA-N 413.561 5.931 0 30 HKAC CC(C)(C)c1ccc2cc1Cc1cccc(c1)Cc1cccc(c1)Cc1cccc(c1)C2 104850252 KSXKNBWXLYQFHX-UHFFFAOYSA-N 416.608 7.661 0 30 HKAC CC(C)c1ccc(C=CC2=NN(Cc3cccc(C(F)(F)F)c3)C(=O)CC2)cc1 2265276288 NCGJJUMSWZBHJS-UHFFFAOYSA-N 400.444 6.021 0 30 HKAC Cc1cc(Cl)ccc1[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 235760162 HMYNACIFUIXQDZ-QFIPXVFZSA-N 421.880 5.313 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1c(F)cccc1Cl 1048666 ACAUEGLFXFCSGH-UHFFFAOYSA-N 413.663 5.679 0 30 HKAC COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc(Br)cn2)cc1 149802440 JRACKEAVCYYILE-UHFFFAOYSA-N 413.315 5.068 0 30 HKAC CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3ccc(C)cc3)cc12 3467199 LFZVFPPASUUJFW-UHFFFAOYSA-N 413.473 5.643 0 30 HKAC biogenic CN(C(=O)c1ccc(C(C)(C)C)cc1)C(=O)N(C)C(=O)c1ccc(C(C)(C)C)cc1 1042489 RIWVQFUGNXOUBG-UHFFFAOYSA-N 408.542 5.246 0 30 HKAC FC(F)(F)c1cc(/C=C/c2noc(CN3CCCCCC3)n2)cc(C(F)(F)F)c1 8616502 RVLPZGKUPKKKHQ-AATRIKPKSA-N 419.369 5.654 0 30 HKAC CC(C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC5(CC[C@]4(C)[C@H]3CC[C@]12C)OCCO5 2265351943 OFJRPUXCMAZTHL-VZDIHLCHSA-N 416.690 7.461 0 30 HKAC FC(F)Oc1cccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)c1 4390762 IFERBLHZEGWNMK-UHFFFAOYSA-N 407.532 6.557 0 30 HKAC CCCC[C@@H](C)CCCOC(=O)c1ccccc1C(=O)OCCC[C@H](C)CCCC 33608889 YWWKENIVKIAFNQ-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC Cc1nc(C(F)(F)F)nc(Sc2nc(-c3cc(Cl)cc(Cl)c3)n[nH]2)c1C 3129618 BBXODKOFXWXLRA-UHFFFAOYSA-N 420.247 5.355 0 30 HKAC O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(C(F)(F)F)cc1 12368232 CGZINFMIUYHWQF-UHFFFAOYSA-N 417.239 6.388 0 30 HKAC C[C@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1)c1cccc2ccccc12 44019425 YTFUQWWKTIWYEY-DPSWKAHMSA-N 406.957 5.885 0 30 HKAC in-vitro CC(C)(C)c1ccc(-c2nnc(SCC3CC3)n2-c2ccc3c(c2)OCO3)cc1 4307481 ZZAJIGAHVBQPBB-UHFFFAOYSA-N 407.539 5.463 0 30 HKAC O=C(NC(=S)Nc1ccccc1Oc1ccc(Cl)cc1Cl)c1ccccc1 2151199 RERCCHREVRBWMM-UHFFFAOYSA-N 417.317 5.913 0 30 HKAC CC(C)[C@@]1(P(Cc2ccccc2)[C@@]2(C(C)C)CCCC[C@@H]2C)CCCC[C@@H]1C 205076661 MXMVKDBLUYKXRZ-SOFWMTMHSA-N 400.631 8.878 0 30 HKAC Clc1cccc(-n2ccnc2SCc2ccc(Br)cc2)c1Cl 1041815 GALAPAWWDXYQST-UHFFFAOYSA-N 414.155 6.234 0 30 HKAC O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1cc(Cl)ccc1O 2154284 RKKQCZJGTFRFPT-UHFFFAOYSA-N 406.894 6.088 0 30 HKAC O=C(Nc1c(Cl)cc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1Cl 2243598 KCPIVZYPHAUCOR-UHFFFAOYSA-N 418.922 7.251 0 30 HKAC CCc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1 1032590 BFXSRHRVBVFAEH-UHFFFAOYSA-N 422.333 6.149 0 30 HKAC CC(C)(C)c1ccc(NC(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)nc2)cc1 4334169 ARTBRFVIJMIXAU-UHFFFAOYSA-N 417.553 7.113 0 30 HKAC CCCC[C@H](CC)C[C@@](C[C@H](CC)CCCC)([C@H](CC)CCCC)P(=O)(O)O 263589466 LBIQUFUFAAXVIM-QPXUXIHVSA-N 418.643 8.332 0 30 HKAC FC(F)(F)Oc1ccc(-c2n[nH]c(=S)n2-c2cccc(C(F)(F)F)c2)cc1 2143706 MHYHHFXTJSRMGH-UHFFFAOYSA-N 405.323 5.514 0 30 HKAC CN(CCOC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl 20230193 KJGYTUZCUYDWOZ-UHFFFAOYSA-N 408.207 5.092 0 30 HKAC CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O 33956191 KUOWDMBZTRBDRI-GSNKCQISSA-N 409.567 5.234 0 30 HKAC CS(=O)(=O)c1cc(Cl)cc(-c2ccc(Cl)c(Cl)c2Cl)c1Cl 6019567 FIQRAZWPOIJSBP-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(Cl)cc1Cl 8648256 GEYWRTZLDQTVHK-UHFFFAOYSA-N 414.317 6.914 0 30 HKAC CCCC[C@H](CC)COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC=C1C=C(C(C)C)CC[C@@H]12 606573532 NOOLKHUGCQHDQZ-MBCVSODFSA-N 414.674 7.881 0 30 HKAC C[C@@H]1S[C@@H](c2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C1=O 2142027 BOKFRERHQGINMB-QFYYESIMSA-N 405.363 5.891 0 30 HKAC FC(F)(F)Oc1ccc(-c2nc(-c3ccc(Br)cc3)cs2)cc1 2158537 QDZCPVDINLBXAN-UHFFFAOYSA-N 400.219 6.138 0 30 HKAC COC1=CC2=C(C)C[C@H]3[C@@H]4CC[C@](OC(C)=O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 5766590 VFQNBCVPIGXTFD-HYRPPVSQSA-N 400.559 5.370 0 30 HKAC CC(C)/C=C/c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(C(F)(F)F)cc3)oc12 669367214 NEJQPUQTPGMSEQ-FPYGCLRLSA-N 406.356 5.265 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@H](C)CC 256074331 RPEMFIXNDWKIKW-FSSWDIPSSA-N 418.618 7.069 0 30 HKAC Cc1nc(-c2ccc(C(F)(F)F)cn2)nc(Sc2ccc(Cl)cc2)c1Cl 1035759 CUMHANHZGCVBJJ-UHFFFAOYSA-N 416.255 6.324 0 30 HKAC COc1ccc([C@H]2c3ccsc3CCN2C(=S)Nc2cc(C)cc(C)c2)cc1 1046666 ZOHVSLBCJZGXCJ-QFIPXVFZSA-N 408.592 5.718 0 30 HKAC O=C(Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1)C1CCCCC1 4307367 WHWAOWOFHDBKBU-UHFFFAOYSA-N 412.961 7.094 0 30 HKAC C[C@H](CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cl)(Cl)Cl 12368863 IFRGNNLAIPGIER-ZCFIWIBFSA-N 416.576 6.059 0 30 HKAC C1=C[C@H]2C[C@H]1[C@H]1[C@@H]3C[C@H](C[C@H]3COP(Oc3ccccc3)Oc3ccccc3)[C@@H]21 606573536 NWIHFAZZKYMVNU-RDRQJYEYSA-N 406.462 6.482 0 30 HKAC O=C(C[C@@H](c1ccccc1)[C@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1 4321706 VEVNYLYFJQJTGB-BHBYDHKZSA-N 418.536 6.639 0 30 HKAC FC(F)(F)c1cc(Br)c2nc(-c3ccc(Cl)c(Cl)c3)cnc2c1 95626617 RQRHSSYTQATNOL-UHFFFAOYSA-N 422.031 6.385 0 30 HKAC O=C(O)C[C@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=CCCCC1 4300784 UEBBSXQMTZBQNS-AWEZNQCLSA-N 409.326 5.254 0 30 HKAC N=C1C(=S)N(c2ccc(Cl)c(Cl)c2)C(=O)N1c1cccc2ccccc12 12368745 AHPQUUTUXBSMGH-UHFFFAOYSA-N 400.290 5.898 0 30 HKAC CSc1scc2c1-c1nc(SCc3cccc(C(F)(F)F)c3)ncc1CC2 2153464 SVOICWSMVGGVKM-UHFFFAOYSA-N 424.538 6.337 0 30 HKAC COc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 1046584 VAMRJAOFCNDXAK-SFHVURJKSA-N 423.822 5.524 0 30 HKAC O=C1/C(=C\c2ccc(Cl)cc2)N=C(c2ccccc2)N1Cc1ccc(Cl)cc1 4335495 MUMXNJGSDQNTOL-KGENOOAVSA-N 407.300 5.824 0 30 HKAC Cc1ccc(Nc2ccc(Nc3ccc(O)cc3)c3cccc(S(=O)(=O)O)c23)cc1 200031715 DBSKYAGKPTWFRA-UHFFFAOYSA-N 420.490 5.588 0 30 HKAC CC(C)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)cc1 4343880 JQRNLGRFOHHLOH-CPJSRVTESA-N 401.600 7.500 0 30 HKAC C=CCCCCCC[C@H](CCCCCCCCC)OC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 111880809 WIJVGOMSQLXAMA-TZRRMPRUSA-N 422.650 7.457 0 30 HKAC O=C(c1ccccc1)C1CCN(C(=O)Nc2ccc(SC(F)(F)F)cc2)CC1 1043648 UQUBEYSLRPNEQL-UHFFFAOYSA-N 408.445 5.425 0 30 HKAC CCCC[C@H](CC)CC(C[C@@H](CC)CCCC)([C@H](CC)CCCC)P(=O)(O)O 263589467 LBIQUFUFAAXVIM-RJGXRXQPSA-N 418.643 8.332 0 30 HKAC CC(=O)c1sc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(C)c(Cl)c1 1027916 HJMKNGJNTBYLTI-UHFFFAOYSA-N 405.928 5.380 0 30 HKAC O=C(Nc1ccccc1Sc1c(Cl)cncc1Cl)c1ccc(Cl)cc1 3125977 ZGTJYKQKKFDHDB-UHFFFAOYSA-N 409.725 6.445 0 30 HKAC CC(C)(C)c1ccc(-c2nnc(-c3ccccc3NC(=O)Nc3ccccc3)o2)cc1 2163086 HQUIJEMIEFRGBN-UHFFFAOYSA-N 412.493 6.345 0 30 HKAC CC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1 1027957 QAVAULZOTMDFBQ-UHFFFAOYSA-N 405.397 5.769 0 30 HKAC O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(SC(F)(F)F)cc1 12368662 HGHDFZQBZPKBLJ-UHFFFAOYSA-N 412.380 6.554 0 30 HKAC Clc1ccc(CON=Cc2cccnc2Sc2ccccc2Cl)c(Cl)c1 254767064 SKFZLOJSGQYWSD-UHFFFAOYSA-N 423.752 6.744 0 30 HKAC COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc(C(F)(F)F)c1 1048172 NMIFABCLBLPSGQ-UHFFFAOYSA-N 410.779 5.583 0 30 HKAC COc1ccc(CN(Cc2ccccc2)C(=S)Nc2c(C)cccc2C)cc1OC 3120543 SQZQWPKJWOYSLM-UHFFFAOYSA-N 420.578 5.720 0 30 HKAC COc1ccc2nc3cc(Cl)ccc3c(N)c2c1[C@H]1CC(C)(C)N2O[C@H]1C2(C)C 223557620 ZVLSRLFPFMWAPX-SPLOXXLWSA-N 411.933 5.293 0 30 HKAC CC(C)C[C@H](C)Nc1ccc(OCCOc2ccc(N[C@@H](C)CC(C)C)cc2)cc1 5138294 JYSYQSXGESZDCA-VXKWHMMOSA-N 412.618 6.837 0 30 HKAC Clc1ccc(CON=C(c2cn(-c3ccc(Cl)c(Cl)c3)nn2)C2CC2)cc1 254764330 SSURGDUPOCTHOB-UHFFFAOYSA-N 421.715 5.558 0 30 HKAC COc1ccc(Cl)cc1NC(=O)Nc1ccc(Br)c(C(F)(F)F)c1 1029966 GZRNHJHILOMJPR-UHFFFAOYSA-N 423.616 5.774 0 30 HKAC Cc1c(-c2csc(NC(=O)c3ccc(Cl)cc3)n2)sc2ccc(Cl)cc12 2157830 OCBKIFQOXRKLAT-UHFFFAOYSA-N 419.358 6.892 0 30 HKAC Nc1ccccc1S[C@H](CC(=O)c1ccc(F)cc1)c1cccc2ccccc12 4361707 HHWJJKJUTKWCKA-RUZDIDTESA-N 401.506 6.668 0 30 HKAC O=C(OCCCc1ccccc1)c1ccccc1C(=O)OCCCc1ccccc1 5851341 YCPGFFUNLDSSRX-UHFFFAOYSA-N 402.490 5.266 0 30 HKAC Cc1onc(-c2ccccc2Cl)c1C(=O)N=[S@](C)(=O)c1ccc(Cl)cc1 100218637 VKYJMGNRMYGTIA-AREMUKBSSA-N 409.294 5.254 0 30 HKAC CCCCC[C@@H](CC)OC(=O)C[C@H](C/C=C/CCCCCCCC(=O)O)C(=O)O 141939705 FXDUSQQHFGYYRG-UHNXPTMUSA-N 412.567 5.741 0 30 HKAC CC1([C@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@H]4CC[C@]23C)OCCO6)OCCO1 2265351411 HXAKLOQIIUGBBR-ZKPZVSKHSA-N 402.575 5.072 0 30 HKAC CCCCOc1ccccc1NC(=O)O[C@@H]1CCCCC[C@@H]1CN1CCCCC1 33895478 PVYUWOUOESMQJP-IFMALSPDSA-N 402.579 5.849 0 30 HKAC COc1ccc(C(=NOCc2ccc(C)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 254573838 ZXOATCSQKGNJET-ZEQRLZLVSA-N 405.925 6.382 0 30 HKAC COc1ccc(C(=O)Nc2ccc(Oc3ccc(C(C)(C)C)cc3)nc2)cc1OC 1034042 ULORLKLQFGLUFW-UHFFFAOYSA-N 406.482 5.441 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nc(C(C)(C)C)cs1 1048937 FEKPFFIUOJOHMQ-UHFFFAOYSA-N 410.326 5.963 0 30 HKAC Cc1ccc(C(=O)N/C(=C/c2cccc3ccccc23)C(=O)Nc2cccc(C)c2)cc1 2054341 IUACCGHJJPYJBT-NLRVBDNBSA-N 420.512 5.866 0 30 HKAC CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1 5820368 PFFXLOXLWSVOSP-IBGZPJMESA-N 412.526 6.068 0 30 HKAC O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cc(Cl)cc12)[C@@H]1CCCCN1 32099679 LKPNSNZUBSVOAW-WFASDCNBSA-N 412.761 5.101 0 30 HKAC CCCCCCCC/C=C\CCCCCCCC1=NCCN1CCOCCC(=O)O 111903559 HIUUYKQXGKZRNS-KTKRTIGZSA-N 422.654 6.229 0 30 HKAC S=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)Nc1ccc(Cl)c(Cl)c1 8648752 DKDMISWTULMGHX-UHFFFAOYSA-N 423.752 7.248 0 30 HKAC CC[C@H](C)Cc1ccc(OC(=O)c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)cc1 5924856 RHUXKIANICSJAI-VXKWHMMOSA-N 414.589 7.750 0 30 HKAC CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)[C@H]1C[C@H]1C(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 96031507 OKUZYZZYXCUVKO-YIMJPLONSA-N 406.607 5.631 0 30 HKAC in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](N(C)C)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 136297228 WXRAUJGCSTZIRG-JKDCPBKCSA-N 415.750 8.038 0 30 HKAC CCCC[C@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@H](CCC)CCCC 33609375 NQHKLPYJSBLNDH-SZPZYZBQSA-N 418.618 7.213 0 30 HKAC CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 203595505 XRNVABDYQLHODA-UHFFFAOYSA-N 418.463 5.157 0 30 HKAC O=C(CSc1nccc(-c2cc(-c3ccccc3)no2)n1)Nc1ccc(Cl)cc1 1031719 TUBDEXWKZSAMKH-UHFFFAOYSA-N 422.897 5.183 0 30 HKAC Cc1nn(-c2ccccc2)c(C)c1-c1nnc(-c2c(C)nn(-c3ccccc3)c2C)o1 1043630 WOASUTLIZIBWDW-UHFFFAOYSA-N 410.481 5.009 0 30 HKAC COc1ccc([C@@H](CC(=O)c2ccc3ccccc3c2)C(=O)c2ccc(F)cc2)cc1 1046249 ISUOKKMFFFREDN-RUZDIDTESA-N 412.460 6.227 0 30 HKAC C1=C[C@H]2C[C@H]1[C@@H]1[C@H]3C[C@H](COP(Oc4ccccc4)Oc4ccccc4)[C@@H](C3)[C@@H]21 606573535 NWIHFAZZKYMVNU-IHSZSVBSSA-N 406.462 6.482 0 30 HKAC Cc1ccc(N(CCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)cc1 71084625 ITUHTFLWIALKIL-UHFFFAOYSA-N 401.462 5.225 0 30 HKAC Cc1ccc(CSc2nc(C)c(Oc3cccc(C(F)(F)F)c3)c(=O)n2C)cc1 1047981 GHNIMBHPPKXOIY-UHFFFAOYSA-N 420.456 5.501 0 30 HKAC O[C@@]1(c2ccc(Cl)c(Cl)c2)CSc2nc3cc(C(F)(F)F)ccc3n21 1040763 FHYFIYUCMMAHLC-OAHLLOKOSA-N 405.228 5.161 0 30 HKAC Cc1onc(-c2ccccc2Cl)c1C(=O)N=[S@@](C)(=O)c1ccc(Cl)cc1 13466066 VKYJMGNRMYGTIA-SANMLTNESA-N 409.294 5.254 0 30 HKAC CC(=NOC(=O)c1ccc(Cl)cc1)c1sc(-c2ccc(Cl)cc2)nc1C 254519122 WHOGWUFFBCXMBA-UHFFFAOYSA-N 405.306 6.006 0 30 HKAC Cc1ccc(/N=c2\scc(C(C)(C)C)n2-c2ccc(C)c(Cl)c2)cc1Cl 2162421 WDVPDUBRRJSPOO-GFMRDNFCSA-N 405.394 6.992 0 30 HKAC CC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1cc(-c2ccc(Cl)cc2)no1 254700381 BXPXBKMUXPHJIP-UHFFFAOYSA-N 408.763 5.595 0 30 HKAC CC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 256338414 ZTQJBFUXLOAEBX-DUYGZMNNSA-N 410.686 7.865 0 30 HKAC CCC/C=C/C[C@@H]1C/C=C\C=C(C)\C=C\C=C/[C@@H](O)[C@H](O)/C=C(C)\C=C\C=C\C(=O)N1 263583792 ALYLZDHKQZUVDF-DOUWOUGHSA-N 423.597 5.017 0 30 HKAC Cc1c(C(=O)CSc2nccc(-c3cccs3)n2)sc2ccc(Cl)cc12 1032574 CKQJEUZCPNJICY-UHFFFAOYSA-N 416.980 6.357 0 30 HKAC CC(C)[C@H]1CC[C@H]2[C@]3(C)CC=C4[C@H](CC[C@H]5C(C)(C)CCC[C@]45C)[C@@]3(C)CC[C@]12C 8221274 ZHDRLFGZQZCZKX-BQOUFORSSA-N 410.730 9.054 0 30 HKAC in-vitro COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccsc2)cc1 19324619 MNDBFUQYFZKVEC-UHFFFAOYSA-N 408.567 5.172 0 30 HKAC CCCC[C@@H](C)CCCOC(=O)c1ccccc1C(=O)OCCCCC[C@@H](C)CC 33609346 CHTDCFVLYHXJAA-FCHUYYIVSA-N 418.618 7.213 0 30 HKAC CCOC(=O)COc1ccc(C2=Nc3ccccc3N[C@@H](c3ccccc3)C2)cc1 1043911 IRAVUNUWWGYPLI-HSZRJFAPSA-N 400.478 5.306 0 30 HKAC FC(F)(F)Oc1ccc(-c2nc(C3(c4ccc(Cl)cc4Cl)CC3)no2)cc1 3120576 JNGUUYQNFTVLHZ-UHFFFAOYSA-N 415.198 6.022 0 30 HKAC c1ccc(CN(Cc2ccccc2)[C@H]2CC[C@@H](N3CCN(CC4CC4)CC3)CC2)cc1 113684272 QMEUDSUEPJIQMU-QVYRIUEQSA-N 417.641 5.028 0 30 HKAC Clc1ccc(CON=Cc2cc3c(cc2Br)OCO3)c(Cl)c1 254794421 ADVGKTUAWDAOSL-UHFFFAOYSA-N 403.059 5.035 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1c(Cl)cncc1Cl 1042683 SHKLTAKSXYQRIM-UHFFFAOYSA-N 418.063 5.878 0 30 HKAC FC(F)(F)c1cc(/C=C/c2noc(CN3CCCCC3)n2)cc(C(F)(F)F)c1 4322724 WHEMCFNNSKYJLX-SNAWJCMRSA-N 405.342 5.264 0 30 HKAC CCCCOC(=O)C[C@H](C(=O)OCCCC)P(=O)(OCCCC)OCCCC 5821393 GGOVRPUILUBRCW-GOSISDBHSA-N 422.499 5.258 0 30 HKAC CC(C)(C)c1cc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1 1048771 KMQKUAXDQBBISO-UHFFFAOYSA-N 424.353 5.277 0 30 HKAC Cc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccc(Cl)cc1 1030237 ZNQUQWGFIOFWNM-UHFFFAOYSA-N 421.953 5.738 0 30 HKAC O=C(Nc1ccc(Cl)cc1)c1cnc(Sc2ccccc2)cc1C(F)(F)F 4382961 YBVJTWYENPFRLG-UHFFFAOYSA-N 408.832 6.157 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@H](C)CC 256074332 RPEMFIXNDWKIKW-VSKRKVRLSA-N 418.618 7.069 0 30 HKAC Cc1[nH]c2ccccc2c1SCc1nnc(SCc2ccc(Cl)cc2)n1C 1039374 VCRGBXUBYNLNRI-UHFFFAOYSA-N 414.987 5.843 0 30 HKAC CC(C)(C)c1ccc(NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 12368579 AYZAOVMHBATKRP-UHFFFAOYSA-N 410.970 7.239 0 30 HKAC CCCCCCCCCCCCCCCCCCNCCSS(=O)(=O)O 95794698 ZPIZOEMTEYVDGD-UHFFFAOYSA-N 409.702 6.374 0 30 HKAC CS(=O)(=O)c1cc(Cl)cc(-c2cc(Cl)c(Cl)cc2Cl)c1Cl 6019561 PYZHICPTPGJNJA-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC CC(C)=CCCC1=CC[C@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1 101774334 NXIXBHMKUKUWCV-IZLXSDGUSA-N 400.606 7.520 0 30 HKAC biogenic CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C(=O)O 256103320 CHPNWWIYWJBRKU-GSDHBNRESA-N 410.727 9.411 0 30 HKAC O=C(CC=NOCc1ccccc1Br)c1cnc(-c2ccccc2)s1 263632481 IPSABKQRUYNXMJ-UHFFFAOYSA-N 415.312 5.348 0 30 HKAC Nc1c(C(=O)c2ccccc2)oc2nc3c(c(-c4ccco4)c12)CCc1ccccc1-3 1035662 OUERIFONGMLJKI-UHFFFAOYSA-N 406.441 5.667 0 30 HKAC Cc1nc2cc(-c3ccccc3)nn2c(C)c1Sc1nccc(-c2cccnc2)n1 1040825 GOGLOLFJMHAONO-UHFFFAOYSA-N 410.506 5.016 0 30 HKAC O=S(=O)(O)c1cccc2c(Nc3ccc(O)cc3)ccc(Nc3ccccc3)c12 5421764 HDHZOKVESWSUET-UHFFFAOYSA-N 406.463 5.279 0 30 HKAC CCCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)C[C@H](C)C(=O)O 256103324 CHPNWWIYWJBRKU-NXCFDTQHSA-N 410.727 9.411 0 30 HKAC Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1 1040727 FJZSSJHMIFWQIK-UHFFFAOYSA-N 408.306 5.895 0 30 HKAC c1ccc(-c2nnc(-c3ccc(-c4nnc(-c5ccccc5)o4)c4ccccc34)o2)cc1 38643336 QDKHNXQNYOAZDT-UHFFFAOYSA-N 416.440 6.274 0 30 HKAC ClC1=C(Cl)[C@@]2(Cl)[C@H]3CC(Cl)(Cl)C[C@@H]3[C@@]1(Cl)C2(Cl)Cl 100962166 JBZJEPYXXVKOKF-PKVIVBABSA-N 409.782 6.032 0 30 HKAC C[C@@](CCc1ccccc1)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226771064 PGQQMJOGEHZTQM-SANMLTNESA-N 415.489 5.001 0 30 HKAC CC(C)=CCC/C(C)=C/Cc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)c(O)cc1O 98083363 CGAAHNXTXSLXAJ-VIZOYTHASA-N 422.477 5.518 0 30 HKAC biogenic CC(C)CC[C@H](O)[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 59065416 ISBSSBGEYIBVTO-JOXZBDCSSA-N 418.662 5.474 0 30 HKAC in-vitro Cc1nc(-c2ccc3c(c2)OCC3)sc1C(=O)Nc1ccc(N2CCCCC2)cc1 1034295 ZRTVPRZWLKKDMA-UHFFFAOYSA-N 419.550 5.296 0 30 HKAC Brc1ccc2c(c1)-c1ccccc1C21c2ccccc2Oc2ccccc21 219847685 DGLBXGSXRRICJF-UHFFFAOYSA-N 411.298 6.918 0 30 HKAC O=C(NC[C@H](C(=O)O)C1CCCCCC1)OCC1c2ccccc2-c2ccccc21 675074327 ZUYMKKDSWWTDPC-QFIPXVFZSA-N 407.510 5.196 0 30 HKAC Cc1ccc([S@@](C)(=O)=NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 13466060 DCJRVNVWUFBINJ-HHHXNRCGSA-N 409.351 5.330 0 30 HKAC CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 39095104 DMYAQAUQXJZGEH-FZPUJETFSA-N 416.602 5.371 0 30 HKAC Fc1cc(F)cc(CSc2ccccc2NC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)c1 100380847 UTFDCYODCBYZRQ-RFUYNDQBSA-N 402.535 5.508 0 30 HKAC CCCc1ccc(C(=O)Nc2ncccc2OCc2ccc(Cl)c(Cl)c2)cc1 4336323 HURBUPSZLQHHIH-UHFFFAOYSA-N 415.320 6.172 0 30 HKAC CSc1cc(-c2ccc(Oc3ccccc3)cc2)nn1C(=O)c1ccc(Cl)cc1 3171214 KDGBCPSIDZDNFF-UHFFFAOYSA-N 420.921 6.406 0 30 HKAC CCCC(=O)Oc1ccc([C@@H](CC)[C@H](CC)c2ccc(OC(=O)CCC)cc2)cc1 5819651 JTBPVVVYALFNNO-DNQXCXABSA-N 410.554 6.785 0 30 HKAC CCCCC/C=C/C(=O)OCc1cnc(C)c(O)c1COC(=O)/C=C/CCCCC 140144261 ILINSGSXAQOTLC-QUMQEAAQSA-N 417.546 5.455 0 30 HKAC CC(=NOC(=O)c1ccc(Cl)c(Cl)c1)c1sc(-c2ccccc2)nc1C 254293388 ZNIMWZDONKLAFZ-UHFFFAOYSA-N 405.306 6.006 0 30 HKAC C=CCN1C(=O)C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21 254348891 GVHSZCBAKKNBQS-UHFFFAOYSA-N 414.214 5.361 0 30 HKAC O=C(c1nc(SCc2c(Cl)cccc2Cl)n2ccccc12)C(F)(F)F 2148743 PXBJKEKLWSKTKZ-UHFFFAOYSA-N 405.228 5.678 0 30 HKAC Clc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)cc1 4382183 ICZZBGAEXOOMSB-NRFANRHFSA-N 401.724 7.003 0 30 HKAC CCCC[C@@H](CC)CCOC(=O)c1ccccc1C(=O)OCCCCC[C@@H](C)CC 33609363 NYYCJHCPPINKEF-FCHUYYIVSA-N 418.618 7.213 0 30 HKAC O=C(NC(=O)c1ccccc1Oc1ccc(Cl)cc1Cl)Nc1ccccc1 1048984 MQFDFQFAOFZVDA-UHFFFAOYSA-N 401.249 5.748 0 30 HKAC CCOC(=O)c1sc(-c2ccccc2)nc1OCc1c(Cl)cccc1Cl 1047623 LMDCCPSXTMOBSC-UHFFFAOYSA-N 408.306 5.873 0 30 HKAC O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1F 95750742 LTEWRKVXEYZVOD-QFIPXVFZSA-N 423.415 5.019 0 30 HKAC CC(=O)c1cc(Cl)ccc1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1040742 ZBSXSPBUUGQLLS-UHFFFAOYSA-N 424.667 6.032 0 30 HKAC Clc1ccc(C=Cc2ccnc(SCc3c(Cl)cccc3Cl)n2)cc1 2265278994 QFLXQLNHHFSJKU-UHFFFAOYSA-N 407.753 6.900 0 30 HKAC O=C(c1ccc(Cl)cc1Cl)n1nccc1-c1ccc(-c2ccc(F)cc2F)o1 1024213 TZVZCGFXLUXWGY-UHFFFAOYSA-N 419.214 6.084 0 30 HKAC COC(=O)c1ccc(Cl)cc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 1040791 WUBKHDGXTIEHNM-UHFFFAOYSA-N 423.227 5.135 0 30 HKAC CC(C)Cc1ccc(C(=O)C[C@H](Sc2ccccc2N)c2ccc(Cl)cc2)cc1 3046420 FWUABUZBXWBWGF-VWLOTQADSA-N 424.009 7.227 0 30 HKAC O=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)Nc1ccccc1 4323455 JNFNLPOBUXEEDP-UHFFFAOYSA-N 403.334 6.466 0 30 HKAC CSc1nnc(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(Cl)c(Cl)c2)n1 33868575 YILHLOPLXOOYMS-UHFFFAOYSA-N 417.148 6.541 0 30 HKAC O=C(Nc1nnc(C2CC2)s1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 1031143 PCJCTZBXTBJNLS-UHFFFAOYSA-N 413.808 5.600 0 30 HKAC O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1032464 HBEQWMPDKPVBHN-UHFFFAOYSA-N 406.221 5.402 0 30 HKAC COC(=O)c1sccc1-c1ccc(-c2ccn(C(=O)c3ccc(Cl)cc3)n2)o1 1039455 AIFSLZJCSKSAMZ-UHFFFAOYSA-N 412.854 5.000 0 30 HKAC Fc1cccc(Cl)c1CSC1=NCN(Cc2c(Cl)cccc2Cl)CN1 3127027 NDXFHMANFDFYJU-UHFFFAOYSA-N 418.752 5.396 0 30 HKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 254867052 CPGRJMNXCBAALR-UHFFFAOYSA-N 406.096 5.831 0 30 HKAC O=S(=O)(Nc1ccc(C=Cc2nc3ccccc3s2)cc1)c1ccc(F)cc1 2265279050 IVXJGKPIKZXXAD-UHFFFAOYSA-N 410.495 5.407 0 30 HKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=C2C1)C=C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@]13C 80123622 OOVSUFZRKGCLKQ-RBXQBWMISA-N 408.714 9.118 0 30 HKAC biogenic,in-vitro Cc1nc(C(=O)Oc2ccc(Cl)cc2)sc1C(=O)Oc1ccc(Cl)cc1 4390325 LERXEEFJJAHKAN-UHFFFAOYSA-N 408.262 5.197 0 30 HKAC CCCCCC[C@H](C)Oc1ccc2nccc(C(=O)CC[C@@H]3CCNC[C@@H]3CC)c2c1 33638724 CYNHVUGKNGETEI-FDFHNCONSA-N 424.629 6.571 0 30 HKAC O[C@@H](c1ccncc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 34798087 WKIHEQYNXPKUBJ-MHZLTWQESA-N 417.512 5.200 0 30 HKAC O=C(Cc1cccc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1 96924281 UOZXCKHTWIZKIU-UHFFFAOYSA-N 407.720 5.407 0 30 HKAC Cc1cc(-c2ccccc2)nc2oc3c(=O)n(Cc4ccc(Cl)cc4)cnc3c12 1034598 DMMZXFIWGDKYPT-UHFFFAOYSA-N 401.853 5.215 0 30 HKAC O=C(Nc1cc(Cl)ccc1O)c1ccccc1CSc1ccc(Cl)cc1 3046301 MFNDCHSBXMUFAA-UHFFFAOYSA-N 404.318 6.244 0 30 HKAC ClC1(Cl)CCCC(Br)(Br)[C@]1(Cl)Br 111869972 XEWVENACMFDEBQ-ZCFIWIBFSA-N 424.185 5.160 0 30 HKAC OC[C@@H](COc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 725712361 AFYWQPSRSDXEJA-SANMLTNESA-N 409.529 5.008 0 30 HKAC Clc1ccc([C@H](c2ccccc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 31298006 ZSQANMZWGKYDER-RELALGRQSA-N 402.969 5.760 0 30 HKAC in-man O=C(O)C[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 4299261 RXBITLXZMVCYKD-GOSISDBHSA-N 407.510 5.339 0 30 HKAC O=C(O)C[C@H](CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl 4377486 JTCDSOKDGQLHNP-VIFPVBQESA-N 404.652 5.373 0 30 HKAC CCCC[C@@H](CC)COP(=O)(OC[C@H](CC)CCCC)OP(=O)(O)O 59022841 BDIZXIOWAPGQTJ-HZPDHXFCSA-N 402.405 5.670 0 30 HKAC CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CN(C[C@H](CC)CCCC)C1 38645798 IOOQZUUFSICDQX-GMQQYTKMSA-N 423.774 7.428 0 30 HKAC O=C(c1cc(Cl)cc(Cl)c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 1040374 AZWFOYGUSXXRLY-UHFFFAOYSA-N 420.727 5.157 0 30 HKAC Cc1sc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1-c1ccc(CC(C)C)cc1 4324529 PBVZPIKADQOIKA-UHFFFAOYSA-N 418.484 6.588 0 30 HKAC CC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4SC[C@@H]32)cc1 4343878 JQRNLGRFOHHLOH-NBGIEHNGSA-N 401.600 7.500 0 30 HKAC COc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(O)c3)C2)c(O)c1 1043904 KLDJELYDALDWDM-QHCPKHFHSA-N 407.491 5.473 0 30 HKAC CSc1ccc(C(=O)[C@H](CC(=O)c2ccc(Cl)cc2)c2cccs2)cc1 1046248 TVBZFBVMFXVVBG-GOSISDBHSA-N 400.952 6.363 0 30 HKAC CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]45O[C@@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@@]21C 1866661 DNHVTVKDKYLDFF-BWZHGFERSA-N 400.647 6.808 0 30 HKAC O=C(O)CCCc1ccc(F)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 1565503682 NXVZFZBVYAXCDB-UHFFFAOYSA-N 419.452 5.594 0 30 HKAC O=C(Nc1ccc2sc(C(=O)O)cc2c1)OCC1c2ccccc2-c2ccccc21 205751654 FFHCVUCIZYLEFH-UHFFFAOYSA-N 415.470 5.961 0 30 HKAC O=C(CC=NOCc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 254297201 OHOSMIMKIGXZND-UHFFFAOYSA-N 406.096 5.831 0 30 HKAC CC(C)Cc1ccc(C=N/N=C(\N)SCc2ccc(Br)cc2)cc1 254304175 CDDHLABWNDQVKP-UHFFFAOYSA-N 404.377 5.230 0 30 HKAC Clc1ccc(C=Cc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)cc1 2265276486 KCTRIFDAUQLPMB-UHFFFAOYSA-N 413.735 7.215 0 30 HKAC O=C(NCc1sccc1CSc1ccc(Cl)cc1)Nc1ccccc1F 1039563 MCDDRQFXHGTRGV-UHFFFAOYSA-N 406.935 6.155 0 30 HKAC CCOc1ccc2nc(-c3c(C)c4ccc(N(CC)CC)cc4oc3=O)sc2c1 4748721 SONZSTYCFCLOQC-UHFFFAOYSA-N 408.523 5.623 0 30 HKAC Clc1c(Cl)c(Cl)c2c(oc3c(Cl)c(Br)ccc32)c1Cl 31502229 GTNBPBFETFKKAM-UHFFFAOYSA-N 419.316 7.616 0 30 HKAC O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(F)ccc1F 95750745 LTEWRKVXEYZVOD-JOCHJYFZSA-N 423.415 5.019 0 30 HKAC O=C(Nc1ccccc1Oc1ccc(Cl)cc1Cl)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O 215707637 REVBLZAZWLUZFW-OGCKGYDTSA-N 418.276 5.247 0 30 HKAC CC(C)c1ccc(Nc2ncc(C(=O)OCc3ccco3)c(C(F)(F)F)n2)cc1 1027043 FISLYJRRRQDOTI-UHFFFAOYSA-N 405.376 5.312 0 30 HKAC CCN(CC)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(=O)c1Cl 12369270 SHLIFDJJOGJCOD-UHFFFAOYSA-N 414.642 5.058 0 30 HKAC O=C(Nc1ccccc1C(=O)NCC1CC1)Nc1c(Cl)cc(Cl)cc1Cl 1032801 MAYYOKDEHLBUNB-UHFFFAOYSA-N 412.704 5.431 0 30 HKAC CC[C@H](C)COC(=O)c1ccc(-c2ccccc2)c(-c2ccc(C[C@@H](C)CC)cc2)c1 263584197 MBBRGDLHCPEPSG-VXKWHMMOSA-N 414.589 7.812 0 30 HKAC O=C(NC[C@@H](C(=O)O)C1CCCCCC1)OCC1c2ccccc2-c2ccccc21 675074311 ZUYMKKDSWWTDPC-JOCHJYFZSA-N 407.510 5.196 0 30 HKAC CN(C)C(=S)SCc1ccc(C(=O)Oc2c(Cl)cccc2Cl)cc1 1048710 HTYVMZHIXZMOFI-UHFFFAOYSA-N 400.352 5.292 0 30 HKAC COC(Cn1c(SCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1)OC 1031615 RRRKNFXXLDULKG-UHFFFAOYSA-N 424.353 5.163 0 30 HKAC CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@H]([C@H](C)CCC(=O)O)CC[C@@H]3[C@H]2[C@@H]1O 953020877 ZXERDUOLZKYMJM-ONVWTGDJSA-N 420.634 5.114 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]12C 2265351633 OSPYNJYSTBNWEX-HIZIIFIZSA-N 402.707 7.859 0 30 HKAC O=C1Nc2c(Cl)ccc(Oc3c(F)cccc3C(=O)O)c2C2(CCCCC2)O1 2265385339 KZUWPZGMOOMDMQ-UHFFFAOYSA-N 405.809 5.691 0 30 HKAC CC(C)(C)OC(=O)N1CCC[C@H]([C@@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059855 YEHLESCICRYFPD-OFVILXPXSA-N 411.542 5.120 0 30 HKAC O=C(NCc1c(Cl)cccc1Oc1ccccc1)Nc1ccc(C(F)(F)F)cc1 8618263 JGLHXNUXSFQJLE-UHFFFAOYSA-N 420.818 6.473 0 30 HKAC O=C(ON=C(c1ccc(Br)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1)C1CC1 254745932 XKQSPHMBCFUQNJ-ZWKOTPCHSA-N 418.718 5.564 0 30 HKAC CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)Nc1ccc(Cl)cc1 1036444 YLXSUVAJWPCAHZ-UHFFFAOYSA-N 400.887 5.889 0 30 HKAC CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2128193 OYXZMSRRJOYLLO-PCDUZEELSA-N 402.663 6.360 0 30 HKAC biogenic O=C1CS[C@]2(SC(c3cccs3)=NN2c2ccccc2)N1c1ccccc1 4334146 KVENFAQWEZOSEW-FQEVSTJZSA-N 409.561 5.054 0 30 HKAC CC(C)[C@H](C(=O)O[C@@H](C#N)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1 5442558 MKLAMBQQMOQHPH-ZEQRLZLVSA-N 419.908 6.680 0 30 HKAC in-vitro CCCC[C@H](CC)COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(C(C)C)=CC3=CC[C@H]12 606573533 NOOLKHUGCQHDQZ-NFXJGHGISA-N 414.674 7.881 0 30 HKAC CC(C)CSC1=Nc2ccccc2C1=NNc1c(Cl)cc(Cl)cc1Cl 254878053 ULPKEROLNHKSOD-UHFFFAOYSA-N 412.773 6.896 0 30 HKAC CCCCCCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@@H]1c1c(F)cccc1Cl 4381361 KGEIIHWRPDKIFB-AZUAARDMSA-N 403.881 5.425 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1cn2ccccc2n1 204932982 QIBZAVDDPVVTBC-UHFFFAOYSA-N 407.190 5.390 0 30 HKAC COc1ccc(NC(=S)N2CCc3sccc3[C@@H]2c2ccc(OC)cc2)cc1 1046678 ODFIYTIBFZNLKU-NRFANRHFSA-N 410.564 5.110 0 30 HKAC O=C(Nc1ccc(Cl)cc1)c1c(C(F)(F)F)ccnc1Sc1ccccc1 4335876 MMBHKMGGKRUTSC-UHFFFAOYSA-N 408.832 6.157 0 30 HKAC Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Cl 12339824 QYYUBCPTWCLIIJ-UHFFFAOYSA-N 415.198 6.228 0 30 HKAC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 200136743 OKUZYZZYXCUVKO-MUWTYCRGSA-N 406.607 5.631 0 30 HKAC O=S(=O)(NCc1csc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1 1032483 JNYNCMCDONDMTI-UHFFFAOYSA-N 405.850 5.052 0 30 HKAC Cc1nc(-c2ccccc2)nc(OC(=O)N(C)C)c1Oc1cccc(C(F)(F)F)c1 1047916 YSLCMVMSNDIWNC-UHFFFAOYSA-N 417.387 5.324 0 30 HKAC COc1ccc(Cl)cc1NC(=O)Nc1sccc1-c1nc2ccccc2s1 8636857 VNWBAZGLKRNXBY-UHFFFAOYSA-N 415.927 6.331 0 30 HKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(OC)cc2)cc1 1028978 RPMQOUOMIRSDNS-UHFFFAOYSA-N 417.383 5.767 0 30 HKAC O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cc(Cl)c(Cl)s2)cs1 1043567 PEEQHDUZHVAHSM-UHFFFAOYSA-N 404.731 6.476 0 30 HKAC CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)c(N)c2)c(C(C)(C)CC)c1 4367893 VJBWNWHIBDSGSK-UHFFFAOYSA-N 416.993 6.315 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O 8219973 RIVQQZVHIVNQFH-XJZYBRFWSA-N 420.678 5.410 0 30 HKAC endogenous,in-man COC(=O)CCCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C 140222670 DDTWEFZMKFYQQK-VJGNERBWSA-N 424.754 9.355 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CC[Si](C)(C)C 195750883 WLDYCAPWRSSLDI-FBHHSKKGSA-N 418.738 6.406 0 30 HKAC Cc1ccc(N2CCN(C(=O)C[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 2014922 RQVFYYPNDANMBP-RUZDIDTESA-N 418.968 5.519 0 30 HKAC Cn1nc(C(F)(F)F)c2cc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)sc21 1027205 MJDGWDGIBNQBIR-UHFFFAOYSA-N 418.322 5.389 0 30 HKAC CCN(CC)c1ccc2c(c1)Oc1ccc(Cl)cc1[C@@]21OC(=O)c2ccccc21 5139508 GSCLSACFHWKTQU-DEOSSOPVSA-N 405.881 5.754 0 30 HKAC FC(F)(F)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1 4389100 VOSTTYYRLBZYKO-VGSWGCGISA-N 411.448 6.682 0 30 HKAC CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@@]312 140453367 DSVYQBSADVVKNY-FQNIUHJTSA-N 400.691 7.733 0 30 HKAC COC(=O)c1cc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c(SC)s1 2151481 GRUCYNKAMRFYBY-UHFFFAOYSA-N 416.376 6.354 0 30 HKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C)c(C)c2)cc1 1028516 DEVBYCOBXMZRLS-UHFFFAOYSA-N 415.411 6.375 0 30 HKAC CCCCCc1ccc2c(c1)Cc1cc(OC(=O)c3ccc(OCCC)cc3)ccc1-2 2159180 RSBUXMHLUBXCHI-UHFFFAOYSA-N 414.545 6.999 0 30 HKAC Cc1c(-c2csc(-c3ccc(C4SCCS4)cc3)n2)sc2ccccc12 4390744 IDCQTPSGIZWDHU-UHFFFAOYSA-N 411.642 7.479 0 30 HKAC COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(C)cc2)cc1 1028973 RBBRARUOJXIYLC-UHFFFAOYSA-N 401.384 6.067 0 30 HKAC Cc1cc(C(=O)C[C@@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)O 146732349 OCKCOEDZYCCPJE-QGZVFWFLSA-N 421.198 5.023 0 30 HKAC C[C@H]1S[C@@H](c2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C1=O 2142029 BOKFRERHQGINMB-HWPZZCPQSA-N 405.363 5.891 0 30 HKAC CCCC[C@@H](C)CCCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 33609350 CHTDCFVLYHXJAA-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC CCN(CC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(C)c1 111900257 LERADLVSVWXSST-QURGRASLSA-N 416.279 5.799 0 30 HKAC CC[C@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1NCCOC1=O 96346959 FWJZIFWJVWZQOE-UPVQGACJSA-N 424.670 5.514 0 30 HKAC CCOc1ccccc1C=Cc1nc2ccc(OC(F)(F)F)cc2c2c1CCS2 2265279424 YDKHKHNRSBXCBA-UHFFFAOYSA-N 417.452 6.351 0 30 HKAC CC(C)CCCCCCCCCCCCCCC(=O)NCCCN1CCOCC1 31273729 LJWPCXCFOGGBFK-UHFFFAOYSA-N 410.687 5.942 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CO)[C@](C)(CCO)[C@H]3CC[C@@]21C 146005663 AMBXMKTXDPOXAX-MRQDDJKESA-N 420.722 6.935 0 30 HKAC O=C(O)C[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 675072401 FMJOARZROHYKMD-QGZVFWFLSA-N 413.473 5.404 0 30 HKAC O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1Sc1cccc(Cl)c1 4300418 RJFOYGBZNWCLJL-UHFFFAOYSA-N 409.725 6.445 0 30 HKAC FC(F)(F)c1cnc(-n2nccc2C=NOCc2ccc(Cl)cc2)c(Cl)c1 254823331 ODMYBIDQGUBJKY-UHFFFAOYSA-N 415.202 5.144 0 30 HKAC Clc1ccc(CON=Cc2ccc(Sc3ccccc3Cl)nc2)c(Cl)c1 254305162 CBNDURLZFGZKNC-UHFFFAOYSA-N 423.752 6.744 0 30 HKAC Clc1ccc(CON=Cc2c(-c3ccccc3)nc3n2CCS3)c(Cl)c1 254905189 SFSRKURQYUVABX-UHFFFAOYSA-N 404.322 5.513 0 30 HKAC C[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(N=O)c1ccccc1 536553496 MRCCKBKIGAZOBG-HSZRJFAPSA-N 422.528 6.572 0 30 HKAC Cc1c(Br)sc2sc(-c3nn(C)cc3Br)c(C)c12 1038241 YFHGXKPIQYRPFG-UHFFFAOYSA-N 406.168 5.505 0 30 HKAC CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C 5440844 DISOBDRLYQMQDY-UHFFFAOYSA-N 418.618 7.213 0 30 HKAC CC(C)(C)c1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)s1 12369277 GNMMURBRMAJXFW-UHFFFAOYSA-N 420.361 7.397 0 30 HKAC O=C1O[S@](=O)C(c2ccccc2)(c2ccccc2)C1(c1ccccc1)c1ccccc1 32286937 CIFDPSYRKUSXHV-WJOKGBTCSA-N 424.521 5.137 0 30 HKAC COc1ccc([C@H]2CC(c3cccs3)=Nc3ccccc3S2)c(Cl)c1OC 1028747 WHHVNCDYRZGXHW-LJQANCHMSA-N 415.967 6.777 0 30 HKAC O=c1[nH]c2sc(Cl)c(-c3ccc4c(c3O)CCCC4)c2c(O)c1-c1ccccc1 210472920 KPNBBJGVCJQHBR-UHFFFAOYSA-N 423.921 5.867 0 30 HKAC COc1cc2c(cc1OC)[C@H](CCc1cc(Cl)cc(Cl)c1OC)N(C)CC2 1999663 LCRXWIKBUJLRRR-SFHVURJKSA-N 410.341 5.181 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 96334630 YSKVBPGQYRAUQO-RTXTXRNUSA-N 414.718 8.025 0 30 HKAC C1=C[C@H]2C[C@H]1[C@@H]1[C@@H]3C[C@H]([C@H](COP(Oc4ccccc4)Oc4ccccc4)C3)[C@@H]21 606573538 NWIHFAZZKYMVNU-XWWPWEQMSA-N 406.462 6.482 0 30 HKAC COc1ccc(C(CN(C)C)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 4214845 FRQGJOFRWIILCX-UHFFFAOYSA-N 403.522 5.233 0 30 HKAC in-man C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 59901525 WVXOMPRLWLXFAP-MOYALYMJSA-N 416.646 6.453 0 30 HKAC Cc1nc(C)c(Oc2ccc(Cl)cc2Cl)c(NCc2ccc(Cl)cc2)n1 1047918 OLGOVYYIJSIAQT-UHFFFAOYSA-N 408.716 6.458 0 30 HKAC CCCCCCN1C(=O)c2ccccc2[C@H](C(=O)O)[C@H]1c1c(F)cccc1Cl 4381360 KGEIIHWRPDKIFB-ICSRJNTNSA-N 403.881 5.425 0 30 HKAC C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1 1965906107 AOJCHFNHRLPISK-ZACQAIPSSA-N 410.920 6.120 0 30 HKAC Cc1ccc(C(=O)C[C@H](C(=O)c2ccc(C(F)(F)F)cc2)c2cccs2)cc1 1046245 ORQSXXCEZZLNFL-SFHVURJKSA-N 402.437 6.315 0 30 HKAC O=C1c2cccc3c(Sc4ccccc4)ccc(c23)C(=O)N1CCc1ccccn1 4347905 VXFYHWZMIQHOCJ-UHFFFAOYSA-N 410.498 5.225 0 30 HKAC Cc1ccc(Sc2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cn2)cc1 8629397 OOOKYCQMTWMZQY-UHFFFAOYSA-N 419.428 6.084 0 30 HKAC CC(C)N(C(=O)c1ccccc1-c1ccccc1C(=O)N(C(C)C)C(C)C)C(C)C 4343934 VVDIXRKSKMGKRW-UHFFFAOYSA-N 408.586 5.872 0 30 HKAC O=C(/C(=C\c1c(Cl)cccc1Cl)n1ccnc1)c1ccc(Cl)cc1Cl 39139763 YICYQGDZJLZYDM-RQZCQDPDSA-N 412.103 6.378 0 30 HKAC COC(=O)c1sccc1NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 1034124 QVINRFKVCIGIBG-UHFFFAOYSA-N 412.250 5.479 0 30 HKAC O=C(O)C[C@@H](CC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(Cl)cc1Cl 4377487 JTCDSOKDGQLHNP-SECBINFHSA-N 404.652 5.373 0 30 HKAC CC(C)(C)c1ccc(-n2c(SCc3ccc(Cl)c(Cl)c3)n[nH]c2=O)cc1 4394911 HEUGMPRXKZSGRW-UHFFFAOYSA-N 408.354 5.457 0 30 HKAC ClC1(Cl)CCCC(Br)(Br)[C@@]1(Cl)Br 111869974 XEWVENACMFDEBQ-LURJTMIESA-N 424.185 5.160 0 30 HKAC COc1cccc2[nH]c(C(=O)NCCc3cn(CCC(C)C)c4ccccc34)cc12 888088393 UYZFXSDOQGTDEU-UHFFFAOYSA-N 403.526 5.150 0 30 HKAC CCc1cc2c(cc1-c1csc(-c3ccc(Cl)cc3)n1)C(C)(C)CCC2(C)C 4390498 KYGRBTUHSNFVSE-UHFFFAOYSA-N 410.026 8.042 0 30 HKAC Cc1onc(-c2ccc(Cl)cc2)c1-c1ccnc(SCC(=O)c2ccccc2)n1 1324133 AZOWTOZAYLLREH-UHFFFAOYSA-N 421.909 5.735 0 30 HKAC O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)Nc1ccc(C(F)(F)F)cc1 4389190 PGORWLGYKPWLEV-UHFFFAOYSA-N 413.424 6.626 0 30 HKAC CC(C)N(C(=O)NC[C@@]1(C)C[C@@H](NC(=O)N(C(C)C)C(C)C)CC(C)(C)C1)C(C)C 33608182 AGUUNYAJSFOUSL-RDPSFJRHSA-N 424.674 5.228 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCCCCC[C@@H](C)CC 33609348 CHTDCFVLYHXJAA-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC Cc1c(C(=O)Oc2ccc(Cl)cc2)sc2nc(-c3ccc(Cl)cc3)nn12 1032014 LNFAQFXDSCJBCE-UHFFFAOYSA-N 404.278 5.292 0 30 HKAC COc1ccc(CSCC(=O)Nc2ccc(F)c(Cl)c2)c(Cl)c1OC 1038871 DOIJEVIPRKIQAY-UHFFFAOYSA-N 404.290 5.022 0 30 HKAC CC(C)(C)c1cc(-c2csc(CS(=O)(=O)C(C)(C)C)n2)cc(C(C)(C)C)c1O 4390750 OJLBDTNDHBCTHA-UHFFFAOYSA-N 423.644 5.824 0 30 HKAC Cc1ccc2cc(OC(=O)c3ccc(Oc4cc(Cl)cc(Cl)c4)o3)ccc2n1 1034130 JPXQDWXKBCGZQK-UHFFFAOYSA-N 414.244 6.455 0 30 HKAC CCc1ccc(C(=O)NCc2c(Cl)cccc2Sc2ccc(Cl)cc2)cc1 4325132 UILAQXJQCBQKAY-UHFFFAOYSA-N 416.373 6.637 0 30 HKAC Cc1ccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)cc1 4364906 MFJODAXSGFTNBF-UHFFFAOYSA-N 412.436 6.992 0 30 HKAC COc1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(OC)cc4)ccn3)c2)cc1 72194612 QLYURKQGQHATLH-GGWOSOGESA-N 420.512 6.502 0 30 HKAC COc1cc(C2SCCS2)cc(Br)c1OC(=O)c1cccs1 1044520 DWEBSVLKZSWPQX-UHFFFAOYSA-N 417.371 5.217 0 30 HKAC FC(F)(F)c1ccc(SCCCN2CCN(c3cccc(Cl)c3)CC2)nc1 4347611 BIFJYLKRBXGSMK-UHFFFAOYSA-N 415.912 5.058 0 30 HKAC C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)cc4CC[C@H]3[C@@H]1CCC2=O 17378106 HSVAEISJKGHUGC-APDHKMKFSA-N 419.477 5.239 0 30 HKAC CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1C)c1ccccc1 29311253 NZWWUPVYFHRGOL-IMVLJIQESA-N 401.550 6.010 0 30 HKAC COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1cc(Cl)cc(Cl)c1 1026249 KMEJIGBCUZAIIH-UHFFFAOYSA-N 401.315 5.783 0 30 HKAC O=C(O)C[C@@H](CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 1041447 KMCSNINJDQEUSB-QGZVFWFLSA-N 409.869 5.719 0 30 HKAC CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](N(C)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 267324797 CXGYCNAPCKUBJN-KMYYVAJVSA-N 417.678 6.467 0 30 HKAC Cc1ccc(N2CCN(C(=O)C[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 2014921 RQVFYYPNDANMBP-VWLOTQADSA-N 418.968 5.519 0 30 HKAC Cc1c(-c2ccnc(SCc3ccccc3Cl)n2)sc2ccc(Cl)cc12 3086629 ZKZXQMOJECKTEW-UHFFFAOYSA-N 417.386 7.266 0 30 HKAC CCc1cccc(CC)c1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4382427 VBKMSTFKXNCJDF-UHFFFAOYSA-N 404.354 6.493 0 30 HKAC Cc1ccc(C(=O)C[C@@H](C(=O)c2ccc(C(F)(F)F)cc2)c2cccs2)cc1 1046246 ORQSXXCEZZLNFL-GOSISDBHSA-N 402.437 6.315 0 30 HKAC Cc1noc(C)c1C(=O)N1CCc2sccc2[C@@H]1c1ccc(C(F)(F)F)cc1 1035072 PIFYUFBTEDWLPC-SFHVURJKSA-N 406.429 5.160 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@H]1CCc2ccccc2O1 4324044 PPGNAKZIJRNPRP-OAHLLOKOSA-N 404.310 5.197 0 30 HKAC O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1F 95748658 UVHHNZNGSXECJN-QFIPXVFZSA-N 423.415 5.019 0 30 HKAC C/C=C(\C)[C@H](O)[C@@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C 13307945 KARZXNDNDLSNJC-QORIMJMBSA-N 414.586 5.864 0 30 HKAC in-vitro Cc1cccc(NC(=S)Nc2ccc(C)cc2NC(=S)Nc2cccc(C)c2)c1 1045011 CMNKPYIKICUSMV-UHFFFAOYSA-N 420.607 6.230 0 30 HKAC CC(C)(C)OC(=O)N(Cc1ccccc1)[C@@H](CO)Cc1ccc(-c2ccccc2)cc1 504395016 ADSUYYJFRRLQNW-RUZDIDTESA-N 417.549 5.694 0 30 HKAC COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)Nc1cccc(OC)c1 1034306 WAOCZFKDVOVVOB-UHFFFAOYSA-N 416.886 5.508 0 30 HKAC O=S(=O)(Oc1cccc2cccnc12)c1ccc(C(F)(F)F)cc1C(F)(F)F 12369320 VLVLOQMFDGUKTC-UHFFFAOYSA-N 421.318 5.040 0 30 HKAC CCCCCC[C@@H](C)COC(=O)c1ccccc1C(=O)OC[C@H](C)CCCCCC 33605823 GXRDMEGSBKPONF-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC CCCCCCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@@]21C 196005383 ZNYZYASFVYLKPE-VINGMKTMSA-N 416.646 6.726 0 30 HKAC Cc1nccc(C(F)(F)F)c1-c1nnc(SCC(=O)c2ccc(Cl)cc2)o1 1023315 BPLXRNSIRRGANP-UHFFFAOYSA-N 413.808 5.087 0 30 HKAC c1ccc(-c2ccccc2Nc2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1 221427710 YRBTWZDKUUJTJT-UHFFFAOYSA-N 411.504 8.664 0 30 HKAC O=C(O)C[C@@H](C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1=CCCCC1 4300785 UEBBSXQMTZBQNS-CQSZACIVSA-N 409.326 5.254 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]([C@@H](C)CO)[C@](C)(CCO)[C@H]3CC[C@@]21C 146005453 AMBXMKTXDPOXAX-CBAKPDRDSA-N 420.722 6.935 0 30 HKAC C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2ccc(Cl)c(Cl)c2)S1 1044324 CZPYFPOZETXJKO-SNVBAGLBSA-N 414.745 6.177 0 30 HKAC O=S(=O)(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)c1ccccc1 12340101 SFXAQLJREJTMAR-UHFFFAOYSA-N 424.374 5.623 0 30 HKAC CC(C)=CCC/C(C)=C/Cc1c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c2c1=O 15120654 GRRICQNASNJYBZ-VIZOYTHASA-N 422.477 5.518 0 30 HKAC biogenic,in-vitro COc1ccc(C(=NOC(=O)c2ccc(C)cc2)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1 263630289 AVRLGHHVAPJSTH-GOTSBHOMSA-N 419.908 6.022 0 30 HKAC CC(C)(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1cccs1 725264997 MREUWJSHZQQTBG-VAWYXSNFSA-N 411.548 6.084 0 30 HKAC Clc1ccc(C=Cc2nc3ccc(Oc4ccccc4)cc3c3c2CCS3)cc1 2265279261 YCBONHICEOUNQX-UHFFFAOYSA-N 415.945 7.499 0 30 HKAC COc1ccc(CCNc2ncnc3scc(-c4ccc(C)cc4)c23)cc1OC 1048496 XRMKLUDKDWXENP-UHFFFAOYSA-N 405.523 5.339 0 30 HKAC FC(F)(F)c1cnc(SCc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1 2141767 JYKYMQVNPLASLZ-UHFFFAOYSA-N 406.178 6.718 0 30 HKAC C=CCCCCCC[C@H](CCCCCCCCC)OC(=O)[C@H]1CCCC[C@@H]1C(=O)O 111880813 WIJVGOMSQLXAMA-SGNDLWITSA-N 422.650 7.457 0 30 HKAC Cc1cnc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)c(Br)c1 1031173 ASXGQFZKACXMDJ-UHFFFAOYSA-N 412.287 5.376 0 30 HKAC C[C@@H](c1ccccc1)c1c([C@H](C)c2ccccc2)ccc(O)c1[C@H](C)c1ccccc1 33506037 SFJOBYZKUSLNIG-XPWALMASSA-N 406.569 7.848 0 30 HKAC CCC[C@H](COc1ccc(Br)cc1)Oc1ccc(Br)cc1 96341954 PGBFHCOTDXMQHL-QGZVFWFLSA-N 414.137 5.838 0 30 HKAC Fc1cccc2c(OC3CCN(Cc4ccccc4)CC3)cc(C(F)(F)F)nc12 4344975 FGVCZDMXRMEDTD-UHFFFAOYSA-N 404.407 5.436 0 30 HKAC Cc1ccc(S(=O)(=O)N2c3ccccc3O[C@H]2c2ccc(Cl)c(Cl)c2)cc1 1024668 RDMICGVTJBHDTE-FQEVSTJZSA-N 420.317 5.588 0 30 HKAC CC(C)Cc1ccc(C=CC(=O)Nc2ccc(I)cc2)cc1 2265279625 JIODEQOTVBVJNZ-UHFFFAOYSA-N 405.279 5.142 0 30 HKAC C1=C[C@H]2C[C@H]1C[C@@H]2COP(OC[C@@H]1C[C@H]2C=C[C@H]1C2)OC[C@@H]1C[C@H]2C=C[C@H]1C2 116487400 GUFZRRVHTRKMNB-SNVSEMBOSA-N 400.499 5.900 0 30 HKAC Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl 1504000054 FEAHHBXKVCPWFU-UHFFFAOYSA-N 400.244 5.464 0 30 HKAC FC(F)(F)c1ccc(Oc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc1 1041098 YGGPYDIORZHIRV-UHFFFAOYSA-N 400.278 6.099 0 30 HKAC COc1c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)csc1Cl 4344615 QQXFKYREUPBNKR-UHFFFAOYSA-N 403.731 5.700 0 30 HKAC CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1 22463301 DVJCPEWCHQLAEH-GLHLOLHSSA-N 424.629 5.952 0 30 HKAC in-man Cc1ccc([S@](C)(=O)=NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1 100215249 VNBGLRSCXJINFF-DEOSSOPVSA-N 413.973 5.017 0 30 HKAC CCCCCC[Sn](Cl)(CCCCCC)CCCCCC 195751351 JFRDMMAVFUOTMP-UHFFFAOYSA-M 409.674 7.912 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1cccc(N(C)C)n1 201205219 RPZAOINVEQGNLH-UHFFFAOYSA-N 411.222 5.204 0 30 HKAC O=C(Sc1ccc(Cl)cc1)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F 2153071 WIBLFHPVEBMXFE-UHFFFAOYSA-N 417.239 6.130 0 30 HKAC COCCCn1c(-c2ccc(Cl)cc2)cc(-c2cccs2)c1-c1ccccc1 4335960 HLLNLDFZIXSRER-UHFFFAOYSA-N 407.966 7.241 0 30 HKAC CCCCc1ccc(NC(=O)COc2cc(C)c3c(c2)OC(C)(C)CC3=O)c(C)c1 4336148 LIMUCURNSOZZEW-UHFFFAOYSA-N 409.526 5.407 0 30 HKAC C=C1CCC(O)(O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](O)C(C)C 148356640 NFHBXRSEDVUTCJ-QNKMVPEYSA-N 416.646 5.910 0 30 HKAC O=C(Nc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1 1033961 MAMANNFYDVVKIW-UHFFFAOYSA-N 409.808 5.254 0 30 HKAC CS(=O)(=O)c1cc(Cl)c(Cl)c(-c2ccc(Cl)c(Cl)c2)c1Cl 6019538 NKBOVEVCLKFTOC-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC CCCC[C@@H](CC)COCCOP(=O)(O)OCCOC[C@H](CC)CCCC 33608302 ZGTYWSPCTMYUOZ-WOJBJXKFSA-N 410.532 5.586 0 30 HKAC C[C@H](c1ccccc1)[C@@H](C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 5751752 LOOGANXPLOAKII-AJTFRIOCSA-N 413.561 5.931 0 30 HKAC O=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccc(Cl)cc1 8616493 DYYHLUTYGWBEDN-UHFFFAOYSA-N 410.697 5.417 0 30 HKAC C/C=C(\C)[C@@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C 13307938 KARZXNDNDLSNJC-GQAJJYTGSA-N 414.586 5.864 0 30 HKAC in-vitro O=C(Nc1ccc(C=Cc2nc3ccccc3o2)cc1)c1cccc(C(F)(F)F)c1 2265278953 JQKYQXQJCJPZPX-UHFFFAOYSA-N 408.379 6.269 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H]1CCc2ccccc2O1 4324045 PPGNAKZIJRNPRP-HNNXBMFYSA-N 404.310 5.197 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1C[C@](C)(O)[C@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 256918516 YEKYBNIATRJFGM-HCNFZKCESA-N 416.690 6.750 0 30 HKAC Cc1ccc(Sc2[nH]c(-c3ccccc3)nc2C=Nc2ccc(Cl)cc2)cc1 254844745 MKTAEBJPTZVHNP-UHFFFAOYSA-N 403.938 6.940 0 30 HKAC Cc1onc(-c2ccccc2Cl)c1C(=O)N(C1CCCCC1)C1CCCCC1 3179679 RPIMFGRBWFBOCW-UHFFFAOYSA-N 400.950 6.411 0 30 HKAC O=C(c1ccccc1)[C@@H](c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 4390350 BWDOBTPZXFGBKM-UIOOFZCWSA-N 411.932 7.160 0 30 HKAC O=C(NCc1c(Cl)cc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cc1 12369192 KMSBPHZSSBLVCK-UHFFFAOYSA-N 416.148 5.961 0 30 HKAC CCCCCC[C@H](C)Oc1ccc2nccc(C(=O)CC[C@H]3CCNC[C@@H]3CC)c2c1 33638728 CYNHVUGKNGETEI-FKBYEOEOSA-N 424.629 6.571 0 30 HKAC CCSc1nccc(C(F)(F)F)c1C(=O)NCc1ccc(Cl)c(Cl)c1 1043053 PECPXAAREXOUHI-UHFFFAOYSA-N 409.260 5.449 0 30 HKAC COc1cc2c(cc1OC)[C@@H](CCc1cc(Cl)cc(Cl)c1OC)N(C)CC2 1999661 LCRXWIKBUJLRRR-GOSISDBHSA-N 410.341 5.181 0 30 HKAC O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cc(Cl)cc12)[C@@H]1CCCCN1 32099677 LKPNSNZUBSVOAW-SWLSCSKDSA-N 412.761 5.101 0 30 HKAC CC(C)(C)OC(=O)N1C[C@@H](O)Cc2c1cc(OCc1ccccc1)c1ccccc21 34609015 PLQCFEDUUXWJJX-SFHVURJKSA-N 405.494 5.077 0 30 HKAC O=C(c1ccc(Cl)cc1)N1CCc2sccc2[C@@H]1c1ccc(C(F)(F)F)cc1 2148658 CWEZGURFZHADHC-IBGZPJMESA-N 421.871 6.208 0 30 HKAC CCCC[C@H](CC)COCCOP(=O)(O)OCCOC[C@H](CC)CCCC 33608298 ZGTYWSPCTMYUOZ-BGYRXZFFSA-N 410.532 5.586 0 30 HKAC C=C1/C(=C/C=C2\CCC[C@]3(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 40499078 OFHCOWSQAMBJIW-DFEIHPFPSA-N 400.647 6.590 0 30 HKAC C(=C(c1ccccc1)c1ccccc1)c1ccc(N(c2ccccc2)c2ccccc2)cc1 2562369 NIZIGUQDQIALBQ-UHFFFAOYSA-N 423.559 8.745 0 30 HKAC in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253497994 YGJKELZDRWFHOR-MVPPKKFKSA-N 404.679 6.584 0 30 HKAC CC(C)c1ccc(NC(=O)Nc2csc(Cc3c(Cl)cccc3Cl)n2)cc1 3119925 LTOXAVFNBYRSDS-UHFFFAOYSA-N 420.365 6.808 0 30 HKAC CC(C)(C)c1csc(-c2ccc(Cc3cc(-c4ccc(F)cc4)n[nH]c3=O)cc2)n1 4302521 QTFBCZXMIFWOPK-UHFFFAOYSA-N 419.525 5.588 0 30 HKAC CC1(C)CC(C)(C)c2cc(Sc3cc4c(cc3O)C(C)(C)CC4(C)C)c(O)cc21 33986551 IQAXMKPWRISDJK-UHFFFAOYSA-N 410.623 7.167 0 30 HKAC Cn1c(CSc2cccs2)nnc1SCc1c(Cl)cccc1Cl 2153140 LSQSXFQUTPSZOE-UHFFFAOYSA-N 402.397 5.768 0 30 HKAC O=C(Nc1ccc(F)cc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 229994170 JWMCNGZAHWTGLW-HORIQJFKSA-N 412.508 6.375 0 30 HKAC Fc1ccc(N(Cc2ccc3c(c2)OCO3)C(=S)Nc2ccccc2Cl)cc1 1026784 ULEVPNIZYXKOCI-UHFFFAOYSA-N 414.889 5.611 0 30 HKAC Fc1ccc(-c2csc(-c3c(Cl)cc(C(F)(F)F)cc3Cl)n2)cc1F 12369455 VBQAWMGBQJVBAS-UHFFFAOYSA-N 410.194 7.081 0 30 HKAC CC[C@@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1CNCCO1 223647573 QJWASXGSZFWFQK-RPWUZVMVSA-N 410.687 5.987 0 30 HKAC Clc1cccc(Cn2c(C=Cc3ccc(Cl)cc3Cl)nc3ccccc32)c1 2265276861 BUHICRIJXKLBQD-UHFFFAOYSA-N 413.735 7.215 0 30 HKAC O=C(Oc1ccc2ccccc2c1C1SCCS1)c1ccc(Cl)cc1Cl 3129592 HBLXIPNKINLORQ-UHFFFAOYSA-N 421.370 6.844 0 30 HKAC CCCC[Sn](CCCC)(CCCC)Sc1cccc[n+]1[O-] 196204956 IZLTYRKHPKGVOT-UHFFFAOYSA-M 416.219 5.758 0 30 HKAC CCOC(=O)C(=CNc1ccccc1Oc1ccc(Cl)cc1Cl)C(=O)OCC 2161664 NCWXJHHBRHGAKK-UHFFFAOYSA-N 424.280 5.208 0 30 HKAC CC(C)P(c1ccccc1-n1nc(-c2ccccc2)cc1-c1ccccc1)C(C)C 199885529 VKWQKEOBEYGWFN-UHFFFAOYSA-N 412.517 7.130 0 30 HKAC Cc1cc(NC(=O)NCc2c(Cl)cccc2Oc2ccccc2)c(C(F)(F)F)o1 1032510 UINHCMQLDMRFQI-UHFFFAOYSA-N 424.806 6.374 0 30 HKAC Cc1c(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)sc2ccc(Cl)cc12 1040624 HFEGJPBHMMKGMP-UHFFFAOYSA-N 406.743 5.971 0 30 HKAC CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC3=CCCCC3)CC[C@@H]12 4217207 VYAXJSIVAVEVHF-RYIFMDQWSA-N 408.582 6.701 0 30 HKAC biogenic,in-man CCOP(=O)(CCCCCCCCCCN1C(=O)c2ccccc2C1=O)OCC 96395077 UDUVJKUVPKDOEI-UHFFFAOYSA-N 423.490 5.670 0 30 HKAC O=C(CC=NOCc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1Cl 254868950 GMDQGGNVHKMFDC-UHFFFAOYSA-N 406.096 5.831 0 30 HKAC COc1ccc(-c2cc(NC(=O)C3CCC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1 1047085 HYZXDKSJIRBZCQ-UHFFFAOYSA-N 416.308 5.593 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(F)cc1Cl 2161339 FKEBPIJZYNGUMT-UHFFFAOYSA-N 400.620 5.969 0 30 HKAC Cc1cc(O)c(C(c2cc(C3CCCC3)c(C)cc2O)C(C)C)cc1C1CCCC1 38645124 FNKPWXLHDCAGEG-UHFFFAOYSA-N 406.610 7.818 0 30 HKAC CCCC(=O)Oc1ccc([C@H](CC)[C@@H](CC)c2ccc(OC(=O)CCC)cc2)cc1 5819652 JTBPVVVYALFNNO-ZEQRLZLVSA-N 410.554 6.785 0 30 HKAC O=C(Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1037547 CLCGMIQJSBZCBU-UHFFFAOYSA-N 412.319 5.140 0 30 HKAC CC(C)CSc1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccn1 2524933 VJJMUYPIUPWGNJ-UHFFFAOYSA-N 422.394 6.120 0 30 HKAC O=C(NCCSCc1c(F)cccc1Cl)Nc1c(Cl)cccc1Cl 4323096 JJVXXVMRDQRXJH-UHFFFAOYSA-N 407.725 5.841 0 30 HKAC FC(F)(F)c1cc(Cl)c(-c2nc(-c3ccc(Cl)cc3)cs2)c(Cl)c1 12369188 CFDVJUSMGKBXPH-UHFFFAOYSA-N 408.659 7.456 0 30 HKAC Cc1nn(C(=O)c2c(Cl)cccc2Cl)c(C)c1Cc1c(F)cccc1Cl 3170160 MSOWSWIKIZXYPP-UHFFFAOYSA-N 411.691 5.879 0 30 HKAC O=C1CC(c2c(Cl)cccc2Cl)CC(=O)N1c1cc(Cl)cc(Cl)c1 3119467 DUQBXIZMBRYZFC-UHFFFAOYSA-N 403.092 5.737 0 30 HKAC CCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCC)cc3)cc2)cc1 33607095 OLSLCYYEGDARJR-UHFFFAOYSA-N 402.490 6.030 0 30 HKAC O=C(NCc1c(F)cccc1Sc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 8616733 IMFMSOGBEQSNAN-UHFFFAOYSA-N 421.324 6.605 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5S[C@@H]5C(=O)CC[C@@]3(C)[C@@H]45)[C@H]1CCC2=O 2265351828 ULJLEUVZNALJSD-GOLFRNKPSA-N 407.579 5.634 0 30 HKAC Nc1ccccc1S[C@@H](CC(=O)c1ccc(F)cc1)c1cccc2ccccc12 4361710 HHWJJKJUTKWCKA-VWLOTQADSA-N 401.506 6.668 0 30 HKAC CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC[C@H](CC)CCCC 38612101 GLCFQKXOQDQJFZ-RPBOFIJWSA-N 412.699 7.978 0 30 HKAC CCC/C=C/C[C@@H]1C/C=C\C=C(C)\C=C\C=C/[C@H](O)[C@@H](O)/C=C(C)\C=C\C=C\C(=O)N1 263583793 ALYLZDHKQZUVDF-FOTUFPNVSA-N 423.597 5.017 0 30 HKAC CCOC(=O)c1cc(NC(=O)Nc2ccc(C)c(Cl)c2)ccc1N1CCCCC1 1030595 NWHGINFYBFVPPL-UHFFFAOYSA-N 415.921 5.459 0 30 HKAC Nc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1 1044856 DFZKLZWYAAVBPZ-UHFFFAOYSA-N 409.294 5.169 0 30 HKAC CC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4SC[C@H]32)cc1 4343874 JQRNLGRFOHHLOH-CJFMBICVSA-N 401.600 7.500 0 30 HKAC O=S(=O)(Oc1ccc(C=Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 254487815 MESJQFAORLPYCT-UHFFFAOYSA-N 406.290 5.512 0 30 HKAC C[C@@]12CCC(=O)[C@H]3Sc4ccccc4N=C(C[C@@H]4[C@@H]1CC[C@@]1(C)C(=O)CC[C@H]41)[C@@H]32 2265351827 ULJLEUVZNALJSD-BYLQODAWSA-N 407.579 5.634 0 30 HKAC CCCCc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1 3126195 REQGXKWKCQVQBC-UHFFFAOYSA-N 417.336 6.860 0 30 HKAC CCCCC[C@@H](CCCCN1C(=O)[C@H](c2ccccc2)NC1=S)c1ccccc1 223726421 NDUIQBQQPFZOFN-REWPJTCUSA-N 408.611 5.979 0 30 HKAC CC[C@@H](C(=O)OC(C)(C)Cc1ccc(Cl)cc1)N1[Si](C)(C)CC[Si]1(C)C 263590048 WNYIJIPGQROPHT-SFHVURJKSA-N 412.122 5.709 0 30 HKAC O=C(Nc1ccc(OC(F)(F)F)cc1)c1c(-c2ccccc2)nnc2ccccc12 1039980 RLIYPYDPMZNUAC-UHFFFAOYSA-N 409.367 5.448 0 30 HKAC Cc1cc(C)c(Cn2nc(C(C)(C)C)cc2C(=O)Nc2ccc3c(c2)OCO3)c(C)c1 1029793 SKFKEKNUZLTWHF-UHFFFAOYSA-N 419.525 5.135 0 30 HKAC COc1ccc(C(=NOC(=O)c2ccc(C)cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 263630291 AVRLGHHVAPJSTH-XZOQPEGZSA-N 419.908 6.022 0 30 HKAC CC(C)(C)C(COc1ccccc1[N+](=O)[O-])=NOCc1ccc(Cl)cc1Cl 254572357 DODCKOZFBJZDHC-UHFFFAOYSA-N 411.285 5.899 0 30 HKAC COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(O)c3)C2)c(O)c1 1043903 KLDJELYDALDWDM-HSZRJFAPSA-N 407.491 5.473 0 30 HKAC CC(C)(C)c1ccc(NC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1 20432105 DZFAKSFADQHZNC-UHFFFAOYSA-N 420.479 5.142 0 30 HKAC CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@@H]2[C@@H]1O 38149314 ZXERDUOLZKYMJM-HEDUACHESA-N 420.634 5.114 0 30 HKAC Fc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2ccc3c(c2)CCO3)cc1 19324601 VOZXKBZGLLRYKU-UHFFFAOYSA-N 420.503 5.306 0 30 HKAC Cn1c(SCc2c(F)cccc2Cl)nnc1-c1csc(-c2cccs2)n1 1047549 UFLDDOVYKQCMSV-UHFFFAOYSA-N 422.963 5.752 0 30 HKAC CC(C)c1cc(Br)c(NC(=O)NCc2ccco2)c(Br)c1 1030848 ZHLBVHFCOZTEFO-UHFFFAOYSA-N 416.113 5.250 0 30 HKAC CC(C)OC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 1047025 VSBGGLZUEVSFQM-UHFFFAOYSA-N 422.428 5.510 0 30 HKAC CCCCCC[C@@H](O)CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC 38612100 GLCFQKXOQDQJFZ-LOSJGSFVSA-N 412.699 7.978 0 30 HKAC CCCCCC[C@H](C)Oc1ccc2nccc(C(=O)CC[C@@H]3CCNC[C@H]3CC)c2c1 256707386 CYNHVUGKNGETEI-BHDDXSALSA-N 424.629 6.571 0 30 HKAC CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)cc1 4334156 RFGSBSIQUGNSDA-UHFFFAOYSA-N 414.427 6.443 0 30 HKAC Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1 4390801 ILYJQZIWOABNCC-UHFFFAOYSA-N 408.929 5.303 0 30 HKAC CCCCCCCCCCCCCCC[C@H](C)CCCCCC[C@H](C)C(=O)OC 141626111 QEUVKIWBVSPRMW-UIOOFZCWSA-N 410.727 9.254 0 30 HKAC O=C(c1ccc(Cl)cc1)c1cc2cc(Br)cc(Br)c2o1 1043368 IBYVFDFXKTVEOG-UHFFFAOYSA-N 414.480 5.842 0 30 HKAC O=C(NCc1cccnc1)c1ccccc1C(=O)Nc1sc2ccccc2c1Cl 1045535 YTFWYCSQJALLNC-UHFFFAOYSA-N 421.909 5.132 0 30 HKAC CC(C)(C)CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)CC(C)(C)C)ccc1N2 5314264 VZXJHQBFMJESBV-UHFFFAOYSA-N 423.710 9.322 0 30 HKAC C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1ccccc1 35973421 IQMDGSCESHMRDL-BKMJKUGQSA-N 415.577 6.723 0 30 HKAC CC[C@@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1CNCCO1 223647687 QJWASXGSZFWFQK-DNQXCXABSA-N 410.687 5.987 0 30 HKAC Clc1ccccc1C=Cc1nc2ccccc2n1Cc1c(Cl)cccc1Cl 2265278871 JUTJUUIMNXKFKD-UHFFFAOYSA-N 413.735 7.215 0 30 HKAC O=C(c1ccc(Cl)cc1)N1CCC(c2nc(-c3ccc(Cl)cc3)no2)CC1 1046704 XXMGTNBHOFHXLC-UHFFFAOYSA-N 402.281 5.063 0 30 HKAC CCOC(=O)[C@H](c1ccccc1)[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccccn1 1048242 DLJGMFPFKWJQMF-NHCUHLMSSA-N 415.320 5.889 0 30 HKAC CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3C[C@@]312 118936195 DSVYQBSADVVKNY-SJSKHYGQSA-N 400.691 7.733 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H]1CCCC[C@@H]1OC(=O)c1ccccc1 137995578 OHUXKFXSSFGQAB-ZQOQTTQJSA-N 401.547 5.342 0 30 HKAC O=C(NN=Cc1ccccc1Oc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1 254397299 CKCDVCLEZYNUBO-UHFFFAOYSA-N 418.802 5.915 0 30 HKAC O=C(NCc1csc2ccc(Cl)cc12)Nc1ccc(OCc2ccccc2)cc1 1032485 NSSXLYNAHGSLEO-UHFFFAOYSA-N 422.937 6.455 0 30 HKAC FC(F)(F)c1cnc(C=NNc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 254624960 UNTOBQYLQFFRDS-UHFFFAOYSA-N 403.113 5.267 0 30 HKAC CCn1nc(C)cc1-c1nnc(SCc2ccccc2)n1-c1ccc(Cl)cc1 1047580 ZKUYVIXEOPKDOK-UHFFFAOYSA-N 409.946 5.405 0 30 HKAC CCN1C=C/C(=C/C=C\C=C/C=C/c2cc[n+](CC)c3ccccc23)c2ccccc21 59436011 OLZAYSQTVGLQDQ-UHFFFAOYSA-N 405.565 6.710 0 30 HKAC Cc1nc(-c2ccc3c(c2)CCO3)sc1-c1nnc(-c2cccc3ccccc23)o1 1034137 ZEXBHUPLNIGHEZ-UHFFFAOYSA-N 411.486 5.924 0 30 HKAC C[C@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C 3800014 BXENDTPSKAICGV-LKBUQDJMSA-N 404.462 5.095 0 30 HKAC CCCC[C@H](CC)COc1ccc(OC[C@H](CC)CCCC)c(Br)c1 6273933 POEBMTRTBNMLLL-RBUKOAKNSA-N 413.440 7.640 0 30 HKAC O=C(CSc1nnc(C2CC2)n1-c1ccc(Cl)cc1)c1ccc(Cl)cc1 1044701 GVGHWGRUVOOWQH-UHFFFAOYSA-N 404.322 5.427 0 30 HKAC O=C(NCCSCc1cccc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 4390642 HCPLGIXDINYKIA-UHFFFAOYSA-N 408.272 5.675 0 30 HKAC FC(F)(F)c1ccc(-c2csc(-c3ccc(C4SCCS4)cc3)n2)cc1 4390745 SPKRNVNNZLIEKD-UHFFFAOYSA-N 409.523 6.975 0 30 HKAC Cc1c(I)cccc1Cc1ccc(-c2ccc(F)cc2)s1 214495924 JPYSRRULPOCHIF-UHFFFAOYSA-N 408.279 6.058 0 30 HKAC O=C(CSc1nccc(-c2cc(-c3ccc(Cl)cc3)no2)n1)Nc1ccccc1 1031763 LRFAKNSAZPSBQX-UHFFFAOYSA-N 422.897 5.183 0 30 HKAC FC(F)(F)c1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 150292890 FUAHXHWSMYFWGE-GOSISDBHSA-N 415.242 6.167 0 30 HKAC investigational CC(C)(C)OC(=O)N1CCc2cc(OCc3ccccc3)cc(Br)c2C1 1536221483 KIXBUTFIBMDTDZ-UHFFFAOYSA-N 418.331 5.321 0 30 HKAC CCN(C(=O)c1cnc(Oc2ccccc2)cc1C(F)(F)F)c1ccc(Cl)cc1 1042966 DTGNGRLRVVCQOD-UHFFFAOYSA-N 420.818 6.213 0 30 HKAC Clc1cc(Cl)cc(OCc2nc(-c3cc(-c4ccccc4)no3)cs2)c1 1031631 QBJXPZYNKZQMMW-UHFFFAOYSA-N 403.290 6.351 0 30 HKAC COCCCN1C(=O)c2cccc3c(O)c(/N=N/c4cccc(Cl)c4)cc(c23)C1=O 111874880 KTPCHCSTIGKKSD-OCOZRVBESA-N 423.856 5.247 0 30 HKAC C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OC5CCCC5)CC[C@@H]4[C@H]3CC[C@@]21C 4217393 FLGJKPPXEKYCBY-AKCFYGDASA-N 408.582 5.947 0 30 HKAC in-man CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1[C@@]21OC(=O)c2ccccc21 5316460 HUOKHAMXPNSWBJ-VWLOTQADSA-N 419.908 6.063 0 30 HKAC O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1 1046997 NVHUCGSFCRBKBT-MSOLQXFVSA-N 414.889 5.234 0 30 HKAC C[N+]1=C(/C=C/n2nc(-c3ccccc3)cc2-c2ccccc2)C(C)(C)c2ccccc21 5765974 XNXBAYDWLASUPN-UHFFFAOYSA-N 404.537 6.394 0 30 HKAC CCCC[C@@H](CC)CN1CN(C[C@H](CC)CCCC)CN(C[C@H](CC)CCCC)C1 256078717 IOOQZUUFSICDQX-ZONZVBGPSA-N 423.774 7.428 0 30 HKAC CO/N=C1/CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1 5715702 CHNBWGCZJBZRBU-CWPWCSOZSA-N 415.706 8.110 0 30 HKAC O=C(CSc1ccc(N=Cc2ccccc2O)cc1)Nc1ccc(F)c(Cl)c1 254521725 MTLRRJMMBZUJBG-UHFFFAOYSA-N 414.889 5.666 0 30 HKAC CCn1c(-c2oc3nc(-c4ccccc4)cc(-c4ccco4)c3c2N)n[nH]c1=S 1035489 SEBVTVTYTOBQCJ-UHFFFAOYSA-N 403.467 5.278 0 30 HKAC FC(F)(F)c1cc(NC(=S)NC2(Cc3ccccc3)CC2)cc(C(F)(F)F)c1 1048297 DLOJYBWZHBMPMI-UHFFFAOYSA-N 418.406 5.786 0 30 HKAC CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCC(=O)O)[C@H]2[C@@H]1O 253534660 ZXERDUOLZKYMJM-ONDWJGSFSA-N 420.634 5.114 0 30 HKAC O=S(=O)(NNc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1 2161504 DTBQXRNYRWLGPQ-UHFFFAOYSA-N 420.532 5.259 0 30 HKAC Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)sc2c1 3467682 CKPUVRNVWBNZNL-UHFFFAOYSA-N 420.968 5.787 0 30 HKAC Cn1ccnc1Sc1cnc(SCc2ccc(Cl)cc2)nc1-c1ccccc1 1047946 ZHNNPFRACWVLJE-UHFFFAOYSA-N 424.982 5.974 0 30 HKAC Fc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2C(=S)NC2CCCCC2)cc1 4334949 VMUGMPPRESDOEP-FYYLOGMGSA-N 407.558 5.356 0 30 HKAC CCOC(=O)[C@H](c1ccccc1)[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccccn1 1048244 DLJGMFPFKWJQMF-RTWAWAEBSA-N 415.320 5.889 0 30 HKAC CCOC(=O)c1c(Cl)nc2c(F)c(Br)c(Cl)cc2c1Cl 2265364204 ZHLKBAAHRUHPGH-UHFFFAOYSA-N 401.446 5.273 0 30 HKAC Cc1c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc2c(c1N)C(C)(C)CC2(C)C 4306008 BUTQAUVNQZMRGO-UHFFFAOYSA-N 422.425 6.652 0 30 HKAC c1cc(Nc2ccc(C3CCCCC3)cc2)ccc1Nc1ccc(C2CCCCC2)cc1 33609499 CTHNIBNPESVSGL-UHFFFAOYSA-N 424.632 9.269 0 30 HKAC Clc1ccc(C=Cc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)cc1 2265276485 JXVHBBABVSINPS-UHFFFAOYSA-N 413.735 7.215 0 30 HKAC FC(F)(F)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1 4389099 VOSTTYYRLBZYKO-VGOFRKELSA-N 411.448 6.682 0 30 HKAC CCCC[C@H](CC)COC(=O)CSCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 5822109 SPDKDTGZSHRXIT-SFHVURJKSA-N 422.675 6.980 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C 200136770 OKUZYZZYXCUVKO-ISEIYAEBSA-N 406.607 5.631 0 30 HKAC O=C(ON=C1CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1Cl 254548097 PVZXZWOVCNXXJV-ZDUSSCGKSA-N 417.805 5.027 0 30 HKAC O=C(O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl 247420924 REVBLZAZWLUZFW-LFSCOCTRSA-N 418.276 5.247 0 30 HKAC O=C(Nc1ccc(Cl)cc1)OCC=CCOc1ncc(C(F)(F)F)cc1Cl 2265278844 DCVZXWCMVSHRKF-UHFFFAOYSA-N 421.202 5.591 0 30 HKAC O=C(O)C[C@H](CC(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 1041446 KMCSNINJDQEUSB-KRWDZBQOSA-N 409.869 5.719 0 30 HKAC CC(C)(C)c1ccc(C(=O)Oc2ccc3ccccc3c2C2SCCS2)cc1 3129591 AEYISSXLWWDWKO-UHFFFAOYSA-N 408.588 6.835 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC 33608892 XSPGRWHRTBCXRG-SZPZYZBQSA-N 418.618 7.213 0 30 HKAC CC[C@H](C)CCCCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@H](C)CC 256073851 PHPAWJHCSXLDCE-BDTNDASRSA-N 418.618 7.069 0 30 HKAC COc1ccc(NC(=O)O[C@H]2C(=Cc3c(F)cccc3Cl)N3CCC2CC3)cc1 2265276325 UQQUQBKBXMVRSY-OAQYLSRUSA-N 416.880 5.172 0 30 HKAC COC(=O)c1sccc1Oc1ccc(Cl)cc1NC(=O)c1ccc(Cl)cc1 1027562 ZHKFBAXBFUQSDO-UHFFFAOYSA-N 422.289 5.886 0 30 HKAC COc1ccccc1NC(=O)CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1036253 OSWCICBQRXGZSF-UHFFFAOYSA-N 409.351 5.464 0 30 HKAC Cc1ccc(/C=C2\N=C(c3cccnc3Sc3ccc(Cl)cc3)OC2=O)cc1 3046583 UCZNUEVHOCCNJB-UYRXBGFRSA-N 406.894 5.539 0 30 HKAC CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3)C(C)C 256447496 ODKQKCINTCFCGY-YNESTUPZSA-N 412.702 8.089 0 30 HKAC biogenic O=C(NC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1)Nc1ccc(Cl)cc1 3127559 ZEEUAMWOHOQACE-UHFFFAOYSA-N 402.237 5.143 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCC[C@@H](CC)CCCC 33609357 IUYBJQLDYPVZHG-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC CC(C)CCCCCOC(=O)CCSCCC(=O)OCCCCCC(C)C 5758434 VDZNRBPIVGKYDI-UHFFFAOYSA-N 402.641 6.019 0 30 HKAC Clc1ccc(C2(c3nc(-c4ccc(Cl)c(Cl)c4)cs3)CC2)c(Cl)c1 12369178 IITXXHSJZZABJF-UHFFFAOYSA-N 415.172 7.504 0 30 HKAC CCCC[C@@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@H](CCC)CCCC 33609379 NQHKLPYJSBLNDH-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC BrCCCCCCc1cc(Br)sc1Br 147763898 GVRYSHPASXXSBW-UHFFFAOYSA-N 404.993 5.771 0 30 HKAC CC1=Cc2c(ccc3ccccc23)[C@H]1[Si](C)(C)[C@H]1C(C)=Cc2c1ccc1ccccc21 195786265 BFYCOQTXODFUOQ-KYJUHHDHSA-N 416.640 8.481 0 30 HKAC CC(=O)OCCCCCCCCCCCCCCCCCCOS(=O)(=O)O 205045436 NQRKVECKXBFVCR-UHFFFAOYSA-N 408.601 5.611 0 30 HKAC CCCC[C@H](CC)COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12 606573531 NOOLKHUGCQHDQZ-LQEOGBTJSA-N 414.674 7.881 0 30 HKAC O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1 40979800 HZPLNDAETLKPNV-UHFFFAOYSA-N 403.731 5.178 0 30 HKAC Clc1cccc(-n2c(SCc3c(Cl)cccc3Cl)nnc2C2CC2)c1 4361087 XYHGNPFVZMAPMK-UHFFFAOYSA-N 410.757 6.397 0 30 HKAC CCNc1cc2c(cc1C)C1(OC(=O)c3ccccc31)c1cc(C)c(NCC)cc1O2 5139754 MGHXERGCHHWTER-UHFFFAOYSA-N 414.505 5.735 0 30 HKAC CC(=O)O[C@H]1C=C[C@@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@@H]3CC[C@]12C 575627097 FBNSBVRDAJVLAM-VQHLWIOESA-N 402.534 5.829 0 30 HKAC in-vitro Cc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)c3ccco3)ccc12 1044438 UKFJNSVCEWGBCW-UHFFFAOYSA-N 412.800 5.297 0 30 HKAC O=C(NCc1c(Cl)cccc1Oc1ccccc1)c1ccc(OC(F)(F)F)cc1 8618291 CAXCKFVALGRRIJ-UHFFFAOYSA-N 421.802 5.961 0 30 HKAC Clc1ccc(Sc2ncccc2C=NOCc2ccc(Cl)cc2Cl)cc1 254289006 NBPMEJCDEHRSFF-UHFFFAOYSA-N 423.752 6.744 0 30 HKAC O=C(c1ccccc1)[C@H](c1ccccc1)[C@@H](Nc1ccc(Cl)cc1)c1ccccc1 4390351 BWDOBTPZXFGBKM-FTJBHMTQSA-N 411.932 7.160 0 30 HKAC COc1cc(C(F)(F)F)nc2ccc(C)c(NC(=O)Nc3ccc(Cl)cc3)c12 1039758 FAUXCDAHTZYCBB-UHFFFAOYSA-N 409.795 5.868 0 30 HKAC COC(=O)c1sccc1-c1ccc(CN2CCC(c3ccccc3OC)CC2)o1 4324787 DCYIQMOBZOKILH-UHFFFAOYSA-N 411.523 5.183 0 30 HKAC Brc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1 8637100 ZWFDWJWIXMUZBE-XXBNENTESA-N 420.375 6.979 0 30 HKAC Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19834942 MTXYNEYOKLRFQJ-UHFFFAOYSA-N 416.565 5.433 0 30 HKAC O=C(CSc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 1032770 ZXMLJOBHQHPQQC-IBGZPJMESA-N 408.420 5.087 0 30 HKAC CC(=O)c1ccc(N2CCCCC2)c(NC(=S)Nc2cc(Cl)ccc2Cl)c1 1036245 WMFCXXJJZGJNMM-UHFFFAOYSA-N 422.381 5.995 0 30 HKAC CC(C)c1cc(C(C)C)c(O)c(C(c2cc(C(C)C)cc(C(C)C)c2O)C(C)C)c1 38644508 KPJUNYFTCMRIRE-UHFFFAOYSA-N 410.642 8.379 0 30 HKAC CCN(CC)c1cc(NC(C)=O)c(/N=N/c2cc(Cl)ccc2Cl)cc1OC 5139369 CKNZDJWXNOMZRI-WCWDXBQESA-N 409.317 6.222 0 30 HKAC CS(=O)(=O)c1cc(Cl)c(Cl)c(-c2ccc(Cl)cc2Cl)c1Cl 6019541 PKWOFGBAESPSGY-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC CCN(CC)c1ccc2c(c1)Oc1c(ccc3ccccc13)[C@]21OC(=O)c2ccccc21 223467746 XFMPAGZXHTZHKS-MUUNZHRXSA-N 421.496 6.254 0 30 HKAC FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccc(Cl)cc4)n3)cc2)nc1 8642944 VXHKNURAMSGEHP-UHFFFAOYSA-N 417.774 6.263 0 30 HKAC COc1ccc2nc3cc(Cl)ccc3c(N)c2c1[C@@H]1CC(C)(C)N2O[C@H]1C2(C)C 223557674 ZVLSRLFPFMWAPX-LHSJRXKWSA-N 411.933 5.293 0 30 HKAC CC(=O)O[C@@H](C(Cl)(Cl)Cl)P(=O)(Oc1ccccc1)Oc1ccccc1 1854760 RJUFATJOENABQE-OAHLLOKOSA-N 423.616 5.597 0 30 HKAC O=C(Nc1ccc(Sc2ccccc2)nc1Sc1ccccc1)c1cccs1 12369290 UFOQTOICHJLKOP-UHFFFAOYSA-N 420.584 6.698 0 30 HKAC FC(F)(F)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1 4389078 GRCBTWGDLTXBPE-AUSIDOKSSA-N 409.476 7.236 0 30 HKAC Nc1ccccc1S[C@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 1045338 QMZXQXKLWJADFP-OAQYLSRUSA-N 412.352 6.138 0 30 HKAC O=C(Sc1ccc(Cl)cc1)c1cccc(Cn2cc(C(F)(F)F)ccc2=O)c1 12369906 LAXHLTNADHKPJU-UHFFFAOYSA-N 423.843 5.501 0 30 HKAC CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(O)n3)ccc12 605699368 OCHSCUNEIANCKY-LSDHHAIUSA-N 422.407 5.071 0 30 HKAC COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12 596748 RLFKILXOLJVUNF-UHFFFAOYSA-N 404.466 5.007 0 30 HKAC in-man O=C(CSc1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)[C@H]1C(F)(F)F 1043542 XQENMZJVEXYUOZ-IBGZPJMESA-N 424.875 5.602 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nnc(NC(=O)c2ccco2)s1 1047182 ARIBBHFINQSOAJ-UHFFFAOYSA-N 421.265 5.321 0 30 HKAC CC(C)(C)c1ccc(-c2nc(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)cs2)cc1 4390705 UJOPBCUTHIBQCL-UHFFFAOYSA-N 421.650 8.075 0 30 HKAC CCNC(=O)Nc1ccc(Cc2ccc(OC)c(-c3cccc(Cl)c3)c2F)cc1 43206150 CMUSHOBDZLOGFH-UHFFFAOYSA-N 412.892 5.887 0 30 HKAC CCC[Sn](CCC)(CCC)OC(=O)C(Cl)(Cl)Cl 195996324 AXPZZRSCOHUGTQ-UHFFFAOYSA-M 410.357 5.075 0 30 HKAC COc1cccc(NC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)c1 1034032 DSANIIQEMLZAEM-UHFFFAOYSA-N 403.360 5.545 0 30 HKAC COc1cc(CC[C@@H](C)NC(=O)C2CCCCC2)ccc1OC(=O)C1CCCCC1 4343794 MGXMJSNIEQFFOY-GOSISDBHSA-N 415.574 5.199 0 30 HKAC Cc1c(-c2ccc(Br)cc2)cc(-c2ccccc2)nc1-c1ccccc1 2159287 CMMMSGHVAQVTEL-UHFFFAOYSA-N 400.319 7.154 0 30 HKAC COc1ccc(-c2noc(-c3cccc(C(F)(F)F)c3)n2)cc1OC1CCCC1 4364368 LFBSHBIQXUBSEU-UHFFFAOYSA-N 404.388 5.752 0 30 HKAC O=C(c1ccc(Cl)cc1Cl)[C@H](Oc1c(Cl)cccc1Cl)n1ccnc1 39139953 LQWFFNXBLLIXRQ-KRWDZBQOSA-N 416.091 5.957 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13542734 LMYZQUNLYGJIHI-QXJAVKSCSA-N 400.691 7.635 0 30 HKAC CC(C)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 13546777 ISBSSBGEYIBVTO-BBVXVJRZSA-N 418.662 5.474 0 30 HKAC CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)CC1 95911919 BJFPMDGPOFJGIR-WWJAXWOYSA-N 410.730 9.198 0 30 HKAC in-vitro FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2cc(-c3ccc(Cl)cc3)nn12 4364912 KKZRVSRJDLKPRD-UHFFFAOYSA-N 408.210 6.389 0 30 HKAC Cc1cc(C(C)(C)C)cc(C)c1N1C(=O)C[C@@H](Sc2ccc(Cl)cc2)C1=O 95629526 VFNTYVLLLDQWHH-GOSISDBHSA-N 401.959 5.679 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351651 OYXZMSRRJOYLLO-YHYMKBORSA-N 402.663 6.360 0 30 HKAC Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OC(=O)c1ccc(Cl)cc1 2152862 PVVPLAIXJVGYSE-UHFFFAOYSA-N 418.880 5.090 0 30 HKAC O=C(O)[C@@H]1CC[C@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 226859530 GRMBEHUFNDWEDS-XARZLDAJSA-N 405.494 5.043 0 30 HKAC CC(C)N1C(=O)C(=NNc2c(Cl)cc(C(F)(F)F)cc2Cl)c2ccccc21 254431959 GESSNCVQMRCEFI-UHFFFAOYSA-N 416.230 5.583 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1nc(CC)ns1 725240365 CDHLUGXGGVFHMG-UHFFFAOYSA-N 403.224 5.157 0 30 HKAC CC(C)(C)c1ccccc1NC(=O)NC1CCN(Cc2c(F)cccc2Cl)CC1 4324671 XWDQIVXRTZYJFE-UHFFFAOYSA-N 417.956 5.563 0 30 HKAC CC(C)=CCC[C@H](C)CCOC(Cc1ccccc1)OCC[C@@H](C)CCC=C(C)C 6020495 UZCGMNMYZDLKDA-UIOOFZCWSA-N 414.674 8.134 0 30 HKAC Cc1ccc(-c2nc3sccn3c2C=NOCc2ccc(Cl)cc2Cl)cc1 254523049 URVZAUPGGVORAB-UHFFFAOYSA-N 416.333 6.229 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=O)Nc1ccc(F)cc1 1048691 FXNICECQEJPAIK-UHFFFAOYSA-N 408.216 5.058 0 30 HKAC Cc1c(C)c(C)c(CSc2ccccc2N[C@H]2OC(=O)c3ccccc32)c(C)c1C 3185771 SNCWOHVUIOUNFY-VWLOTQADSA-N 417.574 6.802 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@@H](C)CC 33609336 NXXILHVVOZJPEM-FDFHNCONSA-N 418.618 7.069 0 30 HKAC COc1ccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)cc1 35860443 KQJHEAUPUFGPOR-UHFFFAOYSA-N 412.497 5.728 0 30 HKAC O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 1029917 NQDBUHZVICZEGR-UHFFFAOYSA-N 423.774 5.642 0 30 HKAC CCOC(=O)c1c(SC)nc2ccc(Cl)cc2c1Sc1ccc(C)cc1 4363393 CDPJNZDGUGZSLQ-UHFFFAOYSA-N 403.956 6.246 0 30 HKAC FC(F)(F)c1cc(N2CCN(Cc3ccccc3)CC2)c2cccc(Cl)c2n1 4364543 ACCYJSPIAHCMCJ-UHFFFAOYSA-N 405.851 5.229 0 30 HKAC O[C@H](c1ccncc1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 34798086 WKIHEQYNXPKUBJ-HHHXNRCGSA-N 417.512 5.200 0 30 HKAC CC[C@@H](Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1)C(=O)O 723263089 IIHWYLYQAMFJCR-SFHVURJKSA-N 415.489 5.701 0 30 HKAC COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 1043905 DWEYROCYCOUJLA-XMMPIXPASA-N 421.518 5.776 0 30 HKAC Cn1c(SCc2ccc(OC(F)(F)F)cc2)nnc1-c1ccc2ncccc2c1 1040238 LSDDNDHRJXJZSH-UHFFFAOYSA-N 416.428 5.221 0 30 HKAC O=C(c1ccc(Cl)cc1)N1CCc2sccc2[C@H]1c1ccc(C(F)(F)F)cc1 2148660 CWEZGURFZHADHC-LJQANCHMSA-N 421.871 6.208 0 30 HKAC COc1ccc(N2C(=O)C=C(c3ccc(F)cc3)C2=CNc2ccccc2Cl)cc1 2265279354 DZZNKUKNAZJXGF-UHFFFAOYSA-N 420.871 5.871 0 30 HKAC OCCCCCCCCCCOC(c1ccccc1)(c1ccccc1)c1ccccc1 32264433 RUTCFJBXTHRHTM-UHFFFAOYSA-N 416.605 7.108 0 30 HKAC O=C(/C=C/c1cccs1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1 1045008 AWODPWQHYCUQQI-BQYQJAHWSA-N 405.957 5.051 0 30 HKAC CC(C)CC[C@H](O)[C@@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 139598629 ISBSSBGEYIBVTO-RINZDOGJSA-N 418.662 5.474 0 30 HKAC Cc1cc(C(C)(C)C)ccc1NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1 4334349 MUHSZRGADFTXKD-UHFFFAOYSA-N 418.320 7.237 0 30 HKAC Cc1cc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)O 59871097 KBWVSPGZOPXKRR-KRWDZBQOSA-N 418.198 5.582 0 30 HKAC O=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1ccc(F)cc1 1029804 XRKWXBUOCCXPAE-UHFFFAOYSA-N 414.402 5.660 0 30 HKAC Cc1cc(Br)c(NC(=O)c2ccccc2Cl)c(Br)c1 1048911 FDHNHPNOJRGULZ-UHFFFAOYSA-N 403.501 5.426 0 30 HKAC CC(C)c1ccc(NC(=O)CSc2nc3cc(Cl)ccc3n2C(C)C)cc1 1030819 YJUTTYXTFVUJLT-UHFFFAOYSA-N 401.963 6.125 0 30 HKAC FC(F)(F)c1cc(C(F)(F)F)c2ccc3nnc(C=Cc4ccccc4)n3c2n1 2265279073 OYJGWTQHDOCPTD-UHFFFAOYSA-N 408.305 5.486 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1c(C)c(C)c(C)c(C)c1C 4323227 GDEFZWJGXASFDI-UHFFFAOYSA-N 402.321 6.730 0 30 HKAC C[C@@H](CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(Cl)(Cl)Cl 12368862 IFRGNNLAIPGIER-LURJTMIESA-N 416.576 6.059 0 30 HKAC c1ccc(-c2coc(-c3ccccc3)c2-c2ccc(OCCN3CCCC3)cc2)cc1 29405724 AGTJXGUGZSWQER-UHFFFAOYSA-N 409.529 6.755 0 30 HKAC C1CCN(P2O[C@H]3CC[C@H]4CCCC[C@@H]4[C@@H]3[C@H]3[C@H]4CCCC[C@H]4CC[C@H]3O2)CC1 605657077 LNSRHQBBAYBXNN-QPWVTJTPSA-N 419.590 6.916 0 30 HKAC COc1ccc([C@@H]2CC(c3cccs3)=Nc3ccccc3S2)c(Cl)c1OC 1028748 WHHVNCDYRZGXHW-IBGZPJMESA-N 415.967 6.777 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N(C)c1ccc(Cl)cc1 1048792 OHTZQMASPMAQFI-UHFFFAOYSA-N 410.688 6.279 0 30 HKAC Cc1ccccc1N1CCN(C(=O)C[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 2014918 KBNOGJIHESRQCG-XMMPIXPASA-N 418.968 5.519 0 30 HKAC CC(C)(C)c1ccc(CN2C(=O)SC(=Cc3cccc(C(F)(F)F)c3)C2=O)cc1 4105388 FPFFNBYGWRMWBR-UHFFFAOYSA-N 419.468 6.239 0 30 HKAC O=C(Nc1cc(C(=O)O)c2ccccc2c1)OCC1c2ccccc2-c2ccccc21 721874088 MEXVYFMMMUZNSN-UHFFFAOYSA-N 409.441 5.899 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@@H](C)CC 33609332 NXXILHVVOZJPEM-FKBYEOEOSA-N 418.618 7.069 0 30 HKAC CCN(CCO)c1ccc(Cc2ccc(Nc3ccnc4ccccc34)cc2)cc1O 96347571 GSRYKZOYYHGDKM-UHFFFAOYSA-N 413.521 5.093 0 30 HKAC CCCCCCC1(CCCCCC)c2ccccc2-c2cc(Br)ccc21 215643339 WGMUCXRIMQICDH-UHFFFAOYSA-N 413.443 8.656 0 30 HKAC CCCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CC)CCCC 223647201 KZNCGBSPOPWJOT-HHHXNRCGSA-N 424.754 9.788 0 30 HKAC O=C(NCCSCc1c(F)cccc1Cl)Nc1cccc(C(F)(F)F)c1 4324594 BZVJLLWXJPJKCZ-UHFFFAOYSA-N 406.832 5.553 0 30 HKAC CC(C)=CCc1c(O)c(C(=O)CC(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12 95619153 JIFOADIANOIMSK-UHFFFAOYSA-N 406.478 5.609 0 30 HKAC endogenous,in-man CC(C)(C)NC[C@@H](O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 22066697 QFBOZEACKUKEBR-RUZDIDTESA-N 405.538 5.266 0 30 HKAC in-vitro CC[C@@H]1[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]3[C@H]2[C@@H]1O 252587695 ZXERDUOLZKYMJM-RGWCAOGISA-N 420.634 5.114 0 30 HKAC O=C(C[C@H](Sc1ccc2ccccc2c1)c1ccsc1)c1ccc(Cl)cc1 4377627 CZVRBODGAWZMID-QHCPKHFHSA-N 408.975 7.661 0 30 HKAC CC(C)(C)c1ccc(NC(=O)C[C@H](CC(=O)O)c2ccc(Cl)cc2Cl)cc1 4377489 ROBFIANUBPELGM-CYBMUJFWSA-N 408.325 5.878 0 30 HKAC Oc1c(Br)cc(Br)cc1C=Nc1ccc(C(F)(F)F)cc1 254627036 MSJGEOJNRDBOGI-UHFFFAOYSA-N 423.026 5.687 0 30 HKAC Brc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1 8637101 ZWFDWJWIXMUZBE-CVDCTZTESA-N 420.375 6.979 0 30 HKAC O=C(CSc1ccc(C(F)(F)F)cn1)Nc1cc(C(F)(F)F)ccc1Cl 8715229 JYDDJXUYUKEHRJ-UHFFFAOYSA-N 414.758 5.503 0 30 HKAC Cc1cccc(-c2ccc(OC(Oc3ccc(-c4cccc(C)c4)cc3)C(=O)O)cc2)c1 254286844 GQZYNZUUOUXDLR-UHFFFAOYSA-N 424.496 6.506 0 30 HKAC COc1ccc([C@@H]2c3ccsc3CCN2C(=O)c2ccc(C(F)(F)F)cc2)cc1 1039068 HZQPFDYSZVZWMD-HXUWFJFHSA-N 417.452 5.563 0 30 HKAC CN(/C=C/C=C1/C(c2ccccc2)=C(c2ccccc2)c2ccccc21)c1ccccc1 4300925 PJCBWJIHDGZRQV-DGMRHLKASA-N 411.548 7.693 0 30 HKAC CC(=NOCc1ccccc1Br)c1cccc(N2Cc3ccccc3C2)c1 254353050 SOYAVTBHDKDLRE-UHFFFAOYSA-N 421.338 5.910 0 30 HKAC CCOC(=O)COc1ccc(C2=Nc3ccccc3N[C@H](c3ccccc3)C2)cc1 1043912 IRAVUNUWWGYPLI-QHCPKHFHSA-N 400.478 5.306 0 30 HKAC O=C(NCc1ccc(-c2cccs2)s1)NC(=O)c1cccc(C(F)(F)F)c1 1039553 ZOMRPXJIZASBLY-UHFFFAOYSA-N 410.442 5.135 0 30 HKAC COc1ccc(NC(=S)N2CCc3sccc3[C@H]2c2ccc(OC)cc2)cc1 1046679 ODFIYTIBFZNLKU-OAQYLSRUSA-N 410.564 5.110 0 30 HKAC CC[C@H](C)Oc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1 33884532 ZUMUGQUYHYIFGL-NRFANRHFSA-N 404.550 7.151 0 30 HKAC CCCCC[C@@H](CC)OC(=O)C[C@@H](C/C=C/CCCCCCCC(=O)O)C(=O)O 141939293 FXDUSQQHFGYYRG-WANZOYLWSA-N 412.567 5.741 0 30 HKAC O=C(C=Cc1ccccc1)N1CCC(c2cc(-c3cccc4ccccc34)n[nH]2)CC1 2265279428 YUOWPNXGYZOMOT-UHFFFAOYSA-N 407.517 5.649 0 30 HKAC Clc1ccc(Sc2nc3ccccc3nc2Sc2ccc(Cl)cc2)cc1 2150308 CDNFBRJFVITPFU-UHFFFAOYSA-N 415.370 7.239 0 30 HKAC Cc1ccc(Sc2ncccc2NC(=O)c2ccc(OC(F)(F)F)cc2)cc1 4336328 JWQHALDJIMINFD-UHFFFAOYSA-N 404.413 5.692 0 30 HKAC O=C(c1ccccc1)c1sc(Nc2ccc3c(c2)OCCO3)nc1-c1ccccc1 1034368 PFXUHZDHXKKDEZ-UHFFFAOYSA-N 414.486 5.556 0 30 HKAC Fc1ccc(Oc2cc(C(F)(F)F)nc3cc(Cl)cc(Cl)c23)c(Cl)c1 8648489 DFWQVHKYBMRLDU-UHFFFAOYSA-N 410.581 7.145 0 30 HKAC CC1=C2C[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]2CC[C@]12O[C@H]1C[C@H](C)CN[C@H]1[C@@H]2C 38599392 QASFUMOKHFSJGL-FAMZEZDGSA-N 411.630 5.002 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N=[S@@](C)(=O)c1ccccc1 100218622 MWULHYBQTWZBHM-SANMLTNESA-N 409.294 5.254 0 30 HKAC O=C1Nc2ccccc2/C1=C/c1ccc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)o1 1043862 YWPPXQGIMBTYQU-LCYFTJDESA-N 424.205 6.765 0 30 HKAC O=C(Nc1ccccc1C(=O)NCc1c(F)cccc1Cl)c1ccccc1Cl 3170145 FUVNIXAREFVCIO-UHFFFAOYSA-N 417.267 5.315 0 30 HKAC O=C(C[C@@H](Sc1ccc2ccccc2c1)c1ccsc1)c1ccc(Cl)cc1 4377628 CZVRBODGAWZMID-HSZRJFAPSA-N 408.975 7.661 0 30 HKAC COc1ccc(OCc2nc(-c3sc4ccc(Cl)cc4c3C)cs2)cc1 4390725 NBXPMSSBRSORLK-UHFFFAOYSA-N 401.940 6.574 0 30 HKAC c1ccc2c(c1)sc[n+]2CCCCCCCCCC[n+]1csc2ccccc21 5934917 VPLCKHNJIPEEKV-UHFFFAOYSA-N 410.652 6.512 0 30 HKAC CCOC(=O)c1sc(SCc2ccccc2)c2c1C[C@H](c1ccccc1)CC2=O 1037838 FCOUCTODNTVXJR-SFHVURJKSA-N 422.571 6.130 0 30 HKAC C=CCCCCCC[C@H](CCCCCCCCC)OC(=O)[C@H]1CCCC[C@H]1C(=O)O 267330408 WIJVGOMSQLXAMA-SMIHKQSGSA-N 422.650 7.457 0 30 HKAC CC(=O)c1c(C)nc(-c2ccc(C(F)(F)F)cc2)nc1SCc1ccccc1 1031963 ARALKBCMCLDHMW-UHFFFAOYSA-N 402.441 5.966 0 30 HKAC Fc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2C(=S)NC2CCCCC2)cc1 4334950 VMUGMPPRESDOEP-JTHBVZDNSA-N 407.558 5.356 0 30 HKAC CSc1nnc(SCc2nc(-c3ccc(Cl)c(Cl)c3)cs2)s1 4394495 KBAVONREGCWDKN-UHFFFAOYSA-N 406.410 5.983 0 30 HKAC COCCCNc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)c2c(O)cccc12 38171473 VUZLFEYRTSXBGC-WCWDXBQESA-N 414.849 5.971 0 30 HKAC O=C(Nc1ccccc1)c1cc2ccccc2c(/N=N/c2cccc(Cl)c2)c1O 111393223 MDODOQLFXACXDN-CYYJNZCTSA-N 401.853 6.867 0 30 HKAC O=C(Nc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)Nc1ccc(F)cc1F 1023317 CZLOUJANGPWRLG-UHFFFAOYSA-N 424.325 6.300 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@](C)(O)CC[Si](C)(C)C 195750881 WLDYCAPWRSSLDI-PPWIVZTRSA-N 418.738 6.406 0 30 HKAC O=C(CC=NOCc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1 254628415 QQULNPQQAGCGFI-UHFFFAOYSA-N 416.102 5.287 0 30 HKAC CCOC(=O)c1cnc2c(-c3ccccc3)c(C(F)(F)F)sc2c1N1CCCC1 20223853 CZMPFZWIRGVVRA-UHFFFAOYSA-N 420.456 5.759 0 30 HKAC O=C(NCc1ccc(Cl)cc1Cl)c1cccnc1Sc1cccc(Cl)c1 8626725 DEZYNTAXFIRQKU-UHFFFAOYSA-N 423.752 6.123 0 30 HKAC Cc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2C)cc1 33637221 LTYXXRYNGCCBLH-UHFFFAOYSA-N 408.889 6.245 0 30 HKAC CC(=O)N(C)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 31622392 VPOYXIYUORUTSW-VEWMLWQXSA-N 402.667 5.442 0 30 HKAC biogenic Cc1ccc(Sc2ccc(C=NOCc3ccc(Cl)cc3Cl)cn2)cc1 254520939 WFSLDCFWEJNBSH-UHFFFAOYSA-N 403.334 6.399 0 30 HKAC CC(C)(C)CC(C)(C)c1ccc2c(c1)Nc1ccc(C(C)(C)CC(C)(C)C)cc1S2 5138122 ZXHLKLXHFDXLCW-UHFFFAOYSA-N 423.710 9.322 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4[C@@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 255227028 LMYZQUNLYGJIHI-XPDUVAPWSA-N 400.691 7.635 0 30 HKAC c1ccc2sc(SN3CCN(Sc4nc5ccccc5s4)CC3)nc2c1 38644450 ZPRKIYGGPADCPK-UHFFFAOYSA-N 416.622 5.238 0 30 HKAC O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1ccccc1 1032416 PWVKWLIECHHUKP-UHFFFAOYSA-N 413.424 5.872 0 30 HKAC Cc1cc(Sc2ncnc3cc(-c4ccc(F)cc4)sc23)c(C)cc1Cl 2158494 SSPADLZTHXUWLS-UHFFFAOYSA-N 400.931 6.919 0 30 HKAC Cc1cc(C2=Nc3ccccc3S[C@@H](c3c(F)cccc3Cl)C2)ccc1Cl 8626591 BBILXEZYLSWXDS-OAQYLSRUSA-N 416.348 7.799 0 30 HKAC CN(C)CCOc1ccc(/C(=C(\CCO)c2ccccc2)c2ccc(Cl)cc2)cc1 138075592 ZOOOTOBWHWCFKA-OCEACIFDSA-N 421.968 5.622 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OCC[C@@H](CC)CCCC 33608894 XSPGRWHRTBCXRG-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)c(Cl)c1 4377293 ORCSJQYOACKURN-UHFFFAOYSA-N 402.121 6.283 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1-c1csc(-c2ccccc2Cl)n1 12370099 UPFVMSSJUAEJDB-UHFFFAOYSA-N 421.736 7.401 0 30 HKAC CC(C)N(C(=O)NC[C@@]1(C)C[C@H](NC(=O)N(C(C)C)C(C)C)CC(C)(C)C1)C(C)C 33608186 AGUUNYAJSFOUSL-YKSBVNFPSA-N 424.674 5.228 0 30 HKAC CCCC[C@H](CCC)COC(=O)c1ccccc1C(=O)OC[C@@H](CCC)CCCC 33609377 NQHKLPYJSBLNDH-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC CC[C@H](C)CCCCCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@H](C)CC 256073853 PHPAWJHCSXLDCE-BHDDXSALSA-N 418.618 7.069 0 30 HKAC COc1ccc(C=Cc2ccnc(SCc3c(Cl)cccc3Cl)n2)cc1 2265279010 UMOFKNZDGIOMFU-UHFFFAOYSA-N 403.334 6.255 0 30 HKAC COc1cc(NC(=S)Nc2cccc(OC(F)(F)F)c2)cc(C(F)(F)F)c1 1046471 GHBQOJVGXWXOAW-UHFFFAOYSA-N 410.339 5.422 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1CCCC[C@H]1OC(=O)c1ccccc1 34641812 OHUXKFXSSFGQAB-SGCGGLILSA-N 401.547 5.342 0 30 HKAC CC(=NOC(=O)Nc1ccc(Cl)cc1Cl)c1sc(-c2ccccc2)nc1C 254710823 IOIZDYKIIFJCLU-UHFFFAOYSA-N 420.321 6.398 0 30 HKAC Cc1onc(-c2ccccc2)c1C(=O)NCc1c(Cl)cccc1Oc1ccccc1 1032616 OLRIYHJRVVIHBF-UHFFFAOYSA-N 418.880 6.026 0 30 HKAC O=C(O)[C@H]1C[C@@H]1C(=O)Nc1ccc(Oc2ccc(Cl)cc2C2CCCCC2)nc1 4300733 NVHUCGSFCRBKBT-ROUUACIJSA-N 414.889 5.234 0 30 HKAC O=C(C=Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2265279739 IAXRUDFNYNKUBH-UHFFFAOYSA-N 418.362 5.251 0 30 HKAC COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)Nc2ccc(Cl)cc2)cc1 1043847 AZZUIRHJIOWKDE-UHFFFAOYSA-N 410.901 5.592 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 5758820 YMMFNKXZULYSOQ-YHMDZATGSA-N 420.678 5.554 0 30 HKAC CCCCCCCCCCCCCCC/C=C/C1=NCCN1CCOCCC(=O)O 111872248 XKGFXGQLZRIOEF-WUKNDPDISA-N 422.654 6.229 0 30 HKAC CCCC[C@H](CC)CN(C[C@H](CC)CCCC)Cn1c(=S)sc2ccccc21 5139059 RDGUHQJBFKFPRI-OYRHEFFESA-N 420.732 8.125 0 30 HKAC Nc1ncc(N=Nc2ccc(C(F)(F)F)cc2)c(-c2ccc(Br)cc2)n1 254812956 IQHPGLIJZYFCGK-UHFFFAOYSA-N 422.208 5.923 0 30 HKAC Cc1ccc([S@](C)(=O)=NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 100218646 DCJRVNVWUFBINJ-MHZLTWQESA-N 409.351 5.330 0 30 HKAC Cc1ccc(CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2Cc2ccco2)cc1 3119860 DAVAOKGPRLKNMZ-UHFFFAOYSA-N 417.578 6.485 0 30 HKAC CCOC(=O)Cc1csc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 1047024 GDZDCSCYKWAPIM-UHFFFAOYSA-N 408.401 5.122 0 30 HKAC FC(F)(F)c1ccc2c(c1)nc(SCc1ccccc1)n2CCc1ccccc1 2154247 CEJBTHKJTUSYFP-UHFFFAOYSA-N 412.480 6.590 0 30 HKAC FC(F)(F)c1ccc(-c2nnc(SCc3ccncc3)n2Cc2ccco2)cc1 8636860 OGUPVILZQVBXGJ-UHFFFAOYSA-N 416.428 5.293 0 30 HKAC CCCCC[C@H](CC)OC(=O)C[C@@H](C/C=C/CCCCCCCC(=O)O)C(=O)O 141939501 FXDUSQQHFGYYRG-UXCKKACVSA-N 412.567 5.741 0 30 HKAC CCCc1c(C(=O)N(Cc2ccccc2)Cc2cccs2)cnn1-c1ccccc1 1031185 KLNLRLBHXCSFLK-UHFFFAOYSA-N 415.562 5.729 0 30 HKAC COc1ccc(C(=O)c2cc3cc(Br)cc(Br)c3o2)cc1 1043371 YYCWSWOFEYTJCN-UHFFFAOYSA-N 410.061 5.197 0 30 HKAC Cc1nc(-c2nc(-c3ccnc(SCc4ccc(Cl)cc4)n3)cs2)cs1 1047816 HPYMZCWMPSXPQE-UHFFFAOYSA-N 416.984 5.978 0 30 HKAC O=C(C[C@H](c1ccccc1)[C@H](C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1 4321710 VEVNYLYFJQJTGB-POURPWNDSA-N 418.536 6.639 0 30 HKAC Cc1ccc(C(=O)Nc2ccccc2Sc2nc3ccc(Cl)cc3s2)cc1 4324915 FNMUYWCZMSNTLY-UHFFFAOYSA-N 410.951 6.662 0 30 HKAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 4538409 LQWSQQKTZLDGME-RYIFMDQWSA-N 404.550 5.793 0 30 HKAC in-vitro O=C(O)C(=O)c1csc(Nc2ccccc2C(c2ccccc2)c2ccccc2)n1 230533756 SINAERLLTJIPTB-UHFFFAOYSA-N 414.486 5.334 0 30 HKAC CC(C)(C)OC(=O)N1CCC[C@@H]([C@@](C)(O)c2cccc(OCc3ccccc3)c2)C1 526059854 YEHLESCICRYFPD-BWKNWUBXSA-N 411.542 5.120 0 30 HKAC CC(C)(C)c1ccc(Oc2ccc(NC(=O)Nc3csc4ccccc34)cn2)cc1 4333432 LBQOWQWXSQVJAY-UHFFFAOYSA-N 417.534 7.030 0 30 HKAC Cc1cc(C)c2c(=O)c(C=C(C#N)S(=O)(=O)c3ccc(C(C)(C)C)cc3)coc2c1 6088192 BOAUDAXXWOQEJA-UHFFFAOYSA-N 421.518 5.046 0 30 HKAC CC(C)(C)OC(=O)N1C[C@H](O)Cc2c1cc(OCc1ccccc1)c1ccccc21 196047463 PLQCFEDUUXWJJX-GOSISDBHSA-N 405.494 5.077 0 30 HKAC COc1ccc2c(ccn2CC(=O)NCCc2cn(CCC(C)C)c3ccccc23)c1 888088315 KKGGBTJUPWCQDM-UHFFFAOYSA-N 417.553 5.010 0 30 HKAC O=C(C=Cc1cccc(Oc2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1 2265279641 LHLQKDZFTSMJAD-UHFFFAOYSA-N 407.469 6.923 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(-c2ccccn2)s1 1037661 CJYSYAJGAMQXLY-UHFFFAOYSA-N 416.346 6.100 0 30 HKAC C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 59901523 WVXOMPRLWLXFAP-WRCMKNIBSA-N 416.646 6.453 0 30 HKAC COc1cc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc(C(F)(F)F)c1 1048734 CYSUYUKLMUGWNX-UHFFFAOYSA-N 401.450 5.057 0 30 HKAC O[C@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cc(Cl)cc12)[C@H]1CCCCN1 32099680 LKPNSNZUBSVOAW-IUODEOHRSA-N 412.761 5.101 0 30 HKAC CCCC(=O)Oc1ccc([C@@H](CC)[C@@H](CC)c2ccc(OC(=O)CCC)cc2)cc1 5819650 JTBPVVVYALFNNO-PSWAGMNNSA-N 410.554 6.785 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 12493972 LGJMUZUPVCAVPU-LYTJBBRRSA-N 416.734 8.105 0 30 HKAC endogenous,in-man CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(O)c1 16697927 LNAMHROPPVZCBA-UHFFFAOYSA-N 416.524 7.141 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5S[C@@H]5[C@@H](O)CC[C@@]3(C)[C@@H]45)[C@H]1CC[C@H]2O 2265351968 WATJWBNETLHDKM-ZDWBOCJHSA-N 411.611 5.218 0 30 HKAC CCCCCCCCCCCCCCCCCC1=NCCN1CCOCC(=O)O 111902027 DNJQQQQWIKSHNT-UHFFFAOYSA-N 410.643 6.063 0 30 HKAC CC(C)(C)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1 2158862 IUDUMGLSTIQJRL-UHFFFAOYSA-N 412.415 5.906 0 30 HKAC O=C1OC(c2cccnc2Oc2ccc(Cl)cc2)=N/C1=C\c1ccc(Cl)cc1 4693237 UVAJYNRWLSWIRH-PDGQHHTCSA-N 411.244 5.525 0 30 HKAC NCCCCN(c1ccnc2cc(Cl)ccc12)c1ccnc2cc(Cl)ccc12 1565503743 IZXMIIKIEKKRNN-UHFFFAOYSA-N 411.336 5.967 0 30 HKAC CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)Nc1ccc(Cl)cc1 1035614 BHHIARMZGVGAID-UHFFFAOYSA-N 403.891 5.387 0 30 HKAC CC[C@](O)(c1ccc(Cl)cc1)c1ccc(-c2ccc(Br)cc2)cc1 38648081 LEAKGJUKXLUPJY-OAQYLSRUSA-N 401.731 6.415 0 30 HKAC O=S(=O)(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2cccc(F)c2)cs1 1047018 IPAPOSXJVCMXRP-UHFFFAOYSA-N 415.433 5.083 0 30 HKAC COc1ccc(OCc2nc(CSc3cc(C)c(Cl)cc3C)cs2)cc1 1047408 DBUSGBKYTPMDFT-UHFFFAOYSA-N 405.972 6.293 0 30 HKAC Fc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2C(=S)NC2CCCCC2)cc1 4334951 VMUGMPPRESDOEP-GGAORHGYSA-N 407.558 5.356 0 30 HKAC O=C(CSc1ncc(-c2ccc(Cl)cc2)o1)Nc1cc(Cl)cc(Cl)c1 1047607 QPCJXMFDHNIKBA-UHFFFAOYSA-N 413.713 6.033 0 30 HKAC O=C(OCc1ccccc1)N1CCC[C@H]1C=CCOc1ccc(Cl)c(Cl)c1 2265279759 MTIRCYAEUCIIKR-KRWDZBQOSA-N 406.309 5.730 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)Oc1ccc(F)cc1Cl 1037977 YFHZMHRPRAFRSA-UHFFFAOYSA-N 415.635 6.360 0 30 HKAC COc1ccc([C@@H]2c3ccsc3CCN2C(=S)Nc2cc(C)cc(C)c2)cc1 1046665 ZOHVSLBCJZGXCJ-JOCHJYFZSA-N 408.592 5.718 0 30 HKAC Nc1c(C(=O)Nc2cccc(Cl)c2)sc2nc3c(c(-c4cccnc4)c12)CCC3 12369952 CRJQATFHRJLHKQ-UHFFFAOYSA-N 420.925 5.335 0 30 HKAC CC[C@H](C)CCCCCOC(=O)c1ccccc1C(=O)OC[C@@H](C)CC[C@@H](C)CC 33609340 PHPAWJHCSXLDCE-FKBYEOEOSA-N 418.618 7.069 0 30 HKAC FC(F)(F)c1cc(-c2noc([C@@H]3CCc4ccccc4O3)n2)cc(C(F)(F)F)c1 1026582 IIJIVFCMNSINFI-HNNXBMFYSA-N 414.305 5.841 0 30 HKAC Cc1nc(SCC(=O)c2ccc(Cl)cc2)nc(O)c1Oc1ccc(Cl)cc1 1047894 UIJWHHXRHCELPZ-UHFFFAOYSA-N 421.305 5.565 0 30 HKAC Sc1nnc(-c2cccnc2Oc2ccccc2)n1-c1ccc(Cl)c(Cl)c1 2161220 CORKENXCIMEUEX-UHFFFAOYSA-N 415.305 5.717 0 30 HKAC CCCCCCCCCCCCCCC[C@@H](C)CCCCCC[C@@H](C)C(=O)OC 141625555 QEUVKIWBVSPRMW-CLJLJLNGSA-N 410.727 9.254 0 30 HKAC F[Sn](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 195765077 ZINYRHGURQDAOJ-UHFFFAOYSA-M 411.108 5.247 0 30 HKAC Fc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2C(=S)NC2CCCCC2)cc1 4334952 VMUGMPPRESDOEP-GMAHTHKFSA-N 407.558 5.356 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1cccs1 4335048 SVMDYRSUXCTOCR-RXVVDRJESA-N 407.926 5.957 0 30 HKAC CC(C)(C)c1ccc(-c2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)cc1 4390715 QNDNEVFWDDZYOK-UHFFFAOYSA-N 403.635 8.124 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1cccc2ncccc12 196781964 WWVMNCRNRFJAET-UHFFFAOYSA-N 418.213 6.291 0 30 HKAC Cc1ccc2c(c1)[C@@]1(OC(=O)c3ccccc31)c1ccc(NC3CCCCC3)cc1O2 5160907 OJMMRJXMDLNRFW-MHZLTWQESA-N 411.501 6.308 0 30 HKAC CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C(C)C 33954243 FETRPHZWIWWTGP-XYLRJXBHSA-N 424.669 7.044 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1csnc1OC 685945514 FIGUOMNXZVFLMV-UHFFFAOYSA-N 404.208 5.208 0 30 HKAC O=S(=O)(Nc1ccccc1SCc1c(F)cccc1Cl)c1cccs1 8618210 VFURSDKFOVQUGC-UHFFFAOYSA-N 413.948 5.634 0 30 HKAC CCN(CC)c1ccc2c(c1)Oc1ccc(Cl)cc1[C@]21OC(=O)c2ccccc21 5139502 GSCLSACFHWKTQU-XMMPIXPASA-N 405.881 5.754 0 30 HKAC CC[C@H](C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCC[C@@H](C)CC 33608880 FEDPFYJRECQFHW-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC O=C(Nc1ccc(Cl)cc1)Nc1ccccc1Sc1c(Cl)cncc1Cl 3125981 FWDPKMVPODIQMW-UHFFFAOYSA-N 424.740 6.837 0 30 HKAC CC(C)(C)c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 4334510 PNWMEVFAYQJRMN-UHFFFAOYSA-N 405.464 6.247 0 30 HKAC O=C1Nc2ccccc2/C1=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 8616503 JJVFEWBERPCIRF-MHWRWJLKSA-N 423.312 6.477 0 30 HKAC CC1(C)CCC(C)(C)c2cc(-c3csc(COc4ccccc4Cl)n3)ccc21 4390769 DVDIQUMGFCVCIN-UHFFFAOYSA-N 411.998 7.392 0 30 HKAC O=[N+]([O-])c1ccc([C@@H]2CCCCC2=NOCc2cccc(Cl)c2F)c([N+](=O)[O-])c1 8873908 VVKZNKQTINUECC-AWEZNQCLSA-N 421.812 5.526 0 30 HKAC Cc1cc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)c(C)cc1Cl 2162894 DBWUWLAEYJBMAE-UHFFFAOYSA-N 402.899 5.304 0 30 HKAC CC(C)(C)Cc1cc(CC(C)(C)C)c(I)c(CC(C)(C)C)c1 96328570 QNJSSTJXIKNVHK-UHFFFAOYSA-N 414.415 7.057 0 30 HKAC O=C(Nc1cc2c(cc1C(=O)O)CCCC2)OCC1c2ccccc2-c2ccccc21 723248782 YLDYXXIPFASCPX-UHFFFAOYSA-N 413.473 5.625 0 30 HKAC CC(C)=C1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]21C 299803393 NTZCFZIEUJGSQA-QPYQYMOUSA-N 424.713 8.377 0 30 HKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(COc2ccccc2)n1 1031744 UWOOYSPZAYRVNA-UHFFFAOYSA-N 417.317 6.659 0 30 HKAC Cc1ccccc1N1CCN(C(=O)C[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 2014917 KBNOGJIHESRQCG-DEOSSOPVSA-N 418.968 5.519 0 30 HKAC Cc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2cccc(Cl)c2)c1O 5782926 ZAYYISZICSFJBO-BYYHNAKLSA-N 415.880 7.175 0 30 HKAC O=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)c1ccc(Cl)cc1 12340102 MPUJGDGRFRKIOD-UHFFFAOYSA-N 422.764 6.728 0 30 HKAC CCOC(=O)[C@@H]1CCCN(CCC=C(c2sccc2C)c2sccc2C)C1 34644468 NSGCWILIYQUGIO-GOSISDBHSA-N 403.613 5.523 0 30 HKAC FC(F)(F)c1cnc(-c2nc(-c3cc(-c4ccccc4)no3)cs2)c(Cl)c1 3126372 BISNXRONEOCTDE-UHFFFAOYSA-N 407.804 6.199 0 30 HKAC CCCC1CCC(C2CCC(c3ccc(I)cc3)CC2)CC1 138002212 JRFVWNRVFJRGKW-UHFFFAOYSA-N 410.383 7.172 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1CSC(=S)SC(C)(C)C 4323077 CVSZUXXLTGUCHB-UHFFFAOYSA-N 406.425 7.007 0 30 HKAC S=C(Nc1ccccc1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(Cl)cc1 4334959 RZFNKEOXXLYKBS-FYYLOGMGSA-N 417.965 6.060 0 30 HKAC Cc1c(Br)c(Br)cc(Br)c1Br 116484584 BBHXYKROLWOEKT-UHFFFAOYSA-N 407.725 5.045 0 30 HKAC Cc1ccc(C(=O)Nc2ccccc2SCc2noc(-c3cccs3)n2)cc1 1046655 WYRSZTBXRLJRRR-UHFFFAOYSA-N 407.520 5.651 0 30 HKAC Fc1cc(Oc2ccccc2C=NOCc2ccc(Cl)cc2Cl)ccc1Cl 254615845 LZVUTOZHRBZVBW-UHFFFAOYSA-N 424.686 7.129 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1cc(OC)ns1 536953252 IFDWYXSTCFERJH-UHFFFAOYSA-N 404.208 5.208 0 30 HKAC O=C(Nc1ccc(Cl)cc1)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1F 1024111 MNVSCUGXFLYRSC-UHFFFAOYSA-N 403.240 5.637 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5S[C@@H]5[C@@H](O)CC[C@@]3(C)[C@@H]45)[C@@H]1CC[C@H]2O 2265351969 WATJWBNETLHDKM-ZMCVWQQKSA-N 411.611 5.218 0 30 HKAC Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)c1-c1nc2ccccc2s1 1028598 UJPDPAGWXRMEKU-UHFFFAOYSA-N 420.968 5.787 0 30 HKAC CN(C(=O)CSc1ccc(Cl)cc1)c1ccccc1C(=O)NC1CCCCC1 3153700 GTSPKVOFLDNMFE-UHFFFAOYSA-N 416.974 5.158 0 30 HKAC CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC[C@@H](CC)CCCC 38612099 GLCFQKXOQDQJFZ-DQEYMECFSA-N 412.699 7.978 0 30 HKAC CC(=O)Nc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1 1033007 DZPBDZPICYBGCR-UHFFFAOYSA-N 418.280 5.476 0 30 HKAC CO[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)[C@H](O)CCCCO)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H]3C[C@]312 1070093670 KTGOGNMSCPPZGX-RWMFJLIGSA-N 418.662 5.430 0 30 HKAC Cc1onc(-c2ccccc2)c1-c1csc(-c2ccc(-c3csnn3)cc2)n1 1047012 UQJSSPCKNLPJRK-UHFFFAOYSA-N 402.504 5.959 0 30 HKAC CCOC(=N)c1ccc(OCCCCCCOc2ccc(C(=N)OCC)cc2)cc1 5650479 MWWKZZZOWHMXBG-UHFFFAOYSA-N 412.530 5.429 0 30 HKAC CC(C)[Si](C(C)C)(C(C)C)n1cc(CN(C)C)c2c(Br)ccnc21 198020118 GZAGAZBNKJAPCA-UHFFFAOYSA-N 410.476 5.884 0 30 HKAC FC(F)(F)c1cnc(Oc2ccccc2N=c2ssnc2Cl)c(Cl)c1 254287517 JDHVJSPITCXPQM-UHFFFAOYSA-N 424.256 5.950 0 30 HKAC Cc1cccc(Oc2nccc(C(F)(F)F)c2C(=O)Nc2ccc(F)cc2F)c1 4335877 XEKDMXVDOZTEIX-UHFFFAOYSA-N 408.326 5.732 0 30 HKAC CCN(C(=O)c1cnc(NC(C)C)cc1C(F)(F)F)c1ccc(Cl)cc1Cl 13467809 HVYCEHABASSMLS-UHFFFAOYSA-N 420.262 5.894 0 30 HKAC C[C@]12CC[C@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]1CCC21OCCO1 575627851 OAPZVJZTHJRGNF-QUMGSSFMSA-N 404.550 5.865 0 30 HKAC in-vitro Cc1c(COC(=O)[C@@H]2[C@@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 2265267918 OMFRMAHOUUJSGP-QUCCMNQESA-N 422.874 6.662 0 30 HKAC Cc1cc(C(F)(F)F)nc2c(Br)c(-c3ccc(C(C)(C)C)cc3)nn12 4344890 LVERFAKVGPCCOF-UHFFFAOYSA-N 412.253 5.784 0 30 HKAC CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(=O)O 100116050 QEJSCTLHIOVBLH-UHFFFAOYSA-O 416.667 5.134 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=S)Nc1ccccc1 1048693 ORYNMEXSCOCPCA-UHFFFAOYSA-N 406.294 5.084 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1C[C@](C)(O)[C@H]2C3=CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 256918520 YEKYBNIATRJFGM-MFUJSUOYSA-N 416.690 6.750 0 30 HKAC COc1cc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc(OC)c1OC 4382186 YSMDZQQWHLHCFU-OAQYLSRUSA-N 422.912 5.722 0 30 HKAC CCN(CC)c1ccc2c(c1)Oc1c(ccc3ccccc13)[C@@]21OC(=O)c2ccccc21 223467811 XFMPAGZXHTZHKS-NDEPHWFRSA-N 421.496 6.254 0 30 HKAC FC(F)(F)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)s2)nc1 12369938 ZVUJTFUQJXSEHA-UHFFFAOYSA-N 422.284 6.218 0 30 HKAC COc1ccccc1C1CCN(C(=O)c2cccnc2Sc2ccc(C)cc2)CC1 1043322 WMBSQAPNVKLNDD-UHFFFAOYSA-N 418.562 5.570 0 30 HKAC Nc1c(-c2ccc(Cl)cc2)cnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3119880 AEVOAZNEXMLIQS-UHFFFAOYSA-N 405.729 5.813 0 30 HKAC COC(Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1)OC 1031611 AZCUBAAYVVQLEN-UHFFFAOYSA-N 424.353 5.163 0 30 HKAC O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](c1ccccc1)C1CCCC1 2160868 YIOMUNPXWROPOT-GOSISDBHSA-N 415.377 6.637 0 30 HKAC Clc1ccc(CON=C(CN2CCN(c3ccccc3)CC2)c2ccccc2)cc1 254867170 ABKMXINBGZUFEM-UHFFFAOYSA-N 419.956 5.083 0 30 HKAC C[C@]12CC[C@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]1C=CC21OCCO1 575626759 BSIINGMJTPRWBF-QUMGSSFMSA-N 402.534 5.641 0 30 HKAC in-vitro C=CCCCCCC[C@H](CCCCCCCCC)OC(=O)[C@@H]1CCCC[C@H]1C(=O)O 267330410 WIJVGOMSQLXAMA-WXFUMESZSA-N 422.650 7.457 0 30 HKAC O=C(Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1)c1ccc2c(c1)CCO2 1034010 LJLVSZGVTGHGBC-UHFFFAOYSA-N 400.356 5.080 0 30 HKAC Cc1cc(Cl)c(C)c2c(=O)c3c(Cl)c(C(N)=O)c(Cl)c(Cl)c3[nH]c12 140580784 KIEWDTMZGCDHEE-UHFFFAOYSA-N 404.080 5.011 0 30 HKAC CC1=Cc2c(ccc3ccccc23)[C@H]1[Si](C)(C)[C@@H]1C(C)=Cc2c1ccc1ccccc21 195786264 BFYCOQTXODFUOQ-RNPORBBMSA-N 416.640 8.481 0 30 HKAC CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN(C)C)C(=O)O 111396669 GWDTVVIWAYRGHH-QFIPXVFZSA-N 412.659 5.769 0 30 HKAC O=C(CSc1c(Cl)c(Cl)cc(Cl)c1Cl)Nc1ccc(Cl)cc1 3125959 STMZWANDOMTWSU-UHFFFAOYSA-N 415.556 6.684 0 30 HKAC FC(F)(F)c1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2c2ccccc2)cc1 4377864 FNMIPEREBUVFLB-VWLOTQADSA-N 416.446 7.214 0 30 HKAC CCN(Cc1cccc(Cl)c1Cl)C(=O)c1cnc(OC)cc1C(F)(F)F 4382940 XQGAPGBWXGAGOR-UHFFFAOYSA-N 407.219 5.078 0 30 HKAC Cc1ccc(/C=C2/N=C(c3c(-c4c(Cl)cccc4Cl)noc3C)OC2=O)cc1 4377436 RROVOCSDLIMZAT-MHWRWJLKSA-N 413.260 5.610 0 30 HKAC CCN(CCC#N)c1ccc(/C=C/C2=[N+](C)c3ccc(Cl)cc3C2(C)C)c(C)c1 38612199 BDNTUUDZGDFVLN-UHFFFAOYSA-N 406.981 6.108 0 30 HKAC O=C(CSc1c(Cl)c(Cl)cc(Cl)c1Cl)Nc1ccccc1Cl 3125958 UJQDTAOLZFGUAA-UHFFFAOYSA-N 415.556 6.684 0 30 HKAC O=S(=O)(c1ccc(Cl)cc1)N1CCc2sccc2[C@H]1c1ccc(Cl)cc1 1035046 YFJYAOPJEFVUBH-LJQANCHMSA-N 424.374 5.391 0 30 HKAC O=C(Nc1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)oc1C(F)(F)F 1043801 GEOHVBWRXHAOPO-UHFFFAOYSA-N 400.183 6.525 0 30 HKAC CN(C)C(=S)SCc1ccccc1C(=O)Oc1c(Cl)cccc1Cl 1048711 HJDKZWDKHCEYJL-UHFFFAOYSA-N 400.352 5.292 0 30 HKAC Cc1nc(-c2cccs2)sc1-c1ccnc(SCc2ccc(Cl)cc2)n1 1047599 ZOXACUNWTXNQBU-UHFFFAOYSA-N 415.996 6.583 0 30 HKAC C[C@@H]1S[C@H](c2ccc(C(F)(F)F)cc2)N(c2ccc(C(F)(F)F)cc2)C1=O 2142025 BOKFRERHQGINMB-MGPLVRAMSA-N 405.363 5.891 0 30 HKAC CC(C)N(C(=O)NC[C@]1(C)C[C@H](NC(=O)N(C(C)C)C(C)C)CC(C)(C)C1)C(C)C 33608188 AGUUNYAJSFOUSL-HYBUGGRVSA-N 424.674 5.228 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1C[C@](C)(O)[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 96341756 YEKYBNIATRJFGM-KHLFUKIISA-N 416.690 6.750 0 30 HKAC O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ncc(C(F)(F)F)cc1Cl 1031474 RQCDLFOVDBNKJU-UHFFFAOYSA-N 412.582 5.023 0 30 HKAC O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)n1cnc2ccccc21 5117550 LSXSFYOXBYEKGC-UHFFFAOYSA-N 404.036 5.037 0 30 HKAC Cc1ccccc1N(CCC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 71084627 RZALMHJWTXHGFM-UHFFFAOYSA-N 401.462 5.225 0 30 HKAC Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 1033927 KCIKTZSBINRKJX-UHFFFAOYSA-N 415.415 5.521 0 30 HKAC CCCc1ccc(-c2ccc(C(=O)C(=CN(C)C)c3ccc(Cl)cc3)cc2)c(F)c1 5794154 BUECWALTNLBQET-UHFFFAOYSA-N 421.943 6.884 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N1CCc2sccc2[C@H]1C 1024461 AVVHMDNJONXGCE-SNVBAGLBSA-N 422.337 6.170 0 30 HKAC O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1nc2cc(Cl)ccc2s1 1040718 RCDHRMPJHNLBPW-UHFFFAOYSA-N 400.674 5.218 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1csc2ccccc12 1046049 IVRLNBAORZOTOF-UHFFFAOYSA-N 417.317 6.102 0 30 HKAC Cc1c(Cl)cccc1NC(=O)N1CCCN(Cc2c(F)cccc2Cl)CC1 4299389 SUMPVODHOIGDDC-UHFFFAOYSA-N 410.320 5.181 0 30 HKAC C[C@@H](c1ccccc1)c1c(O)ccc([C@H](C)c2ccccc2)c1[C@H](C)c1ccccc1 38611916 SFJOBYZKUSLNIG-ZLNRFVROSA-N 406.569 7.848 0 30 HKAC CC(C)=CCC[C@H](C)CCO[C@@H](Cc1ccccc1)OCC[C@H](C)CCC=C(C)C 256074707 UZCGMNMYZDLKDA-YXMKGMTQSA-N 414.674 8.134 0 30 HKAC Cc1ccc(-c2nc(NC(=O)c3ccc(C(F)(F)F)cc3)sc2C)cc1Cl 1029317 MDBFPYDDRUPBKZ-UHFFFAOYSA-N 410.848 6.351 0 30 HKAC O=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1cccs1 1029800 QTQJWDHBPPUEHD-UHFFFAOYSA-N 402.441 5.582 0 30 HKAC Cc1cc(NC(=O)c2ccc(CSCc3c(Cl)cccc3Cl)cc2)no1 1047315 LWFNEIDHGGSDGN-UHFFFAOYSA-N 407.322 5.976 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C 2265351635 OSPYNJYSTBNWEX-QVJUQYADSA-N 402.707 7.859 0 30 HKAC CC(C)(C)c1ccc(NC(=O)N2CCCN(c3c(Cl)cncc3Cl)CC2)cc1 20421657 FGMLANGIVZCLCL-UHFFFAOYSA-N 421.372 5.430 0 30 HKAC O=C(Cn1ccc2ccccc21)NCCc1cn(Cc2ccccc2)c2ccccc12 888088275 DUGQLJQLVIPIJE-UHFFFAOYSA-N 407.517 5.003 0 30 HKAC Cc1nc(-c2ccc(-c3cccs3)s2)sc1-c1ccnn1C(=O)C(C)(C)C 1043830 YTNNURDJBUNMOW-UHFFFAOYSA-N 413.593 6.458 0 30 HKAC C/C=C/c1ccc(OCC)c(OC[C@@H](O)CNC(c2ccccc2)c2ccccc2)c1 44709807 WQTKWGUIFPHNPG-BFQYABDHSA-N 417.549 5.237 0 30 HKAC CCOC(=O)c1sc(/S(C)=N/C(=O)c2ccc(Cl)cc2)c2c1CCC=C2 4361644 BGFVCICPBKHLGY-UHFFFAOYSA-N 407.944 5.169 0 30 HKAC FC(F)(F)c1cnc(C=NOCc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 254506937 NMWSJSGJWQVXIM-UHFFFAOYSA-N 418.124 5.372 0 30 HKAC O=C(NN=Cc1ccc(F)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 254792528 SDOXCCWIXLROLL-UHFFFAOYSA-N 417.267 5.475 0 30 HKAC COc1ccc2c(c1)CCCN2C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1026699 OZAOYXYIJRRVHS-UHFFFAOYSA-N 417.292 5.558 0 30 HKAC COc1cc2c(cc1OC)[C@@H](CCc1ccc(Cl)c(Cl)c1Cl)N(C)CC2 5699966 WZUMCRQKXQMYEY-MRXNPFEDSA-N 414.760 5.826 0 30 HKAC S=C(Nc1cc(Cl)c(Cl)cc1Cl)NC(c1ccccc1)c1ccccc1 8648176 JKWDJQLMGSWWGS-UHFFFAOYSA-N 421.780 6.723 0 30 HKAC C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O 33954326 OSURJGQBRKBWMU-PAYAVKHKSA-N 402.619 5.579 0 30 HKAC CC(C)(C)C(COc1ccccc1[N+](=O)[O-])=NOC(=O)Nc1cccc(Cl)c1 254629574 KUJZPNZQGJQNNZ-UHFFFAOYSA-N 405.838 5.278 0 30 HKAC CCCCCC[C@H](C)Oc1ccc2nccc(C(=O)CC[C@H]3CCNC[C@H]3CC)c2c1 256707377 CYNHVUGKNGETEI-BDTNDASRSA-N 424.629 6.571 0 30 HKAC FC(F)(F)c1cc(NC(=S)Sc2ccc(Cl)cc2)cc(C(F)(F)F)c1 3135248 MUGTVCAEQOWWCD-UHFFFAOYSA-N 415.811 6.867 0 30 HKAC S=C(Nc1ccccc1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(Cl)cc1 4334962 RZFNKEOXXLYKBS-GMAHTHKFSA-N 417.965 6.060 0 30 HKAC COc1cc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc(OC)c1OC 1045034 DXWLPAIRHYYWIF-UHFFFAOYSA-N 418.489 5.342 0 30 HKAC COc1cccc(Cl)c1NC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C(F)(F)F 1046585 VAMRJAOFCNDXAK-GOSISDBHSA-N 423.822 5.524 0 30 HKAC C1=C[C@H]2C[C@H]1C[C@@H]2COP(OC[C@H]1C[C@H]2C=C[C@H]1C2)OC[C@H]1C[C@H]2C=C[C@H]1C2 606508161 GUFZRRVHTRKMNB-CNQZXYAUSA-N 400.499 5.900 0 30 HKAC Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4ccccc4c3)n2C)cc1Cl 12340461 ASIQSTSSOOXOFV-HNNXBMFYSA-N 421.953 5.961 0 30 HKAC CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](C(=O)O)N(C)C 111396658 CEHMUNRRTVABKG-JOCHJYFZSA-N 412.659 5.769 0 30 HKAC CCCCC[C@H](CCCCN1C(=O)[C@H](c2ccccc2)NC1=S)c1ccccc1 223726479 NDUIQBQQPFZOFN-OFNKIYASSA-N 408.611 5.979 0 30 HKAC CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3=O)C(C)C 33954242 FETRPHZWIWWTGP-VKALJHIDSA-N 424.669 7.044 0 30 HKAC Cc1c(-c2cc(NC(=O)c3ccc(Cl)cc3)[nH]n2)sc2ccc(Cl)cc12 1040589 HJIFXYBWAPFDIS-UHFFFAOYSA-N 402.306 6.159 0 30 HKAC COC(=O)c1sc2ccccc2c1OC(=O)c1cccnc1Oc1ccccc1 1040822 RPHXOZJXMHWOMD-UHFFFAOYSA-N 405.431 5.094 0 30 HKAC Cc1nnsc1C(=O)Nc1ccccc1SCc1cccc(C(F)(F)F)c1 1048660 FRUFCEBOXBYIMB-UHFFFAOYSA-N 409.458 5.410 0 30 HKAC COC(=O)c1sc(Sc2ccc(C(F)(F)F)cn2)c2c1CC(C)(C)CC2=O 1038375 FCRQHGXIGGDZMC-UHFFFAOYSA-N 415.458 5.255 0 30 HKAC O=S(=O)(Oc1ccc(Cl)cc1)c1csc(C(F)(F)F)c1-c1ccccc1 2157076 URDVYARHZZHZFQ-UHFFFAOYSA-N 418.845 5.855 0 30 HKAC Cc1ccc(/C=C(\NC(=O)c2ccccc2)c2nc3c(C)c(C)c(C)c(C)c3[nH]2)cc1 4337403 QFJVQBNUFCFMMC-HAHDFKILSA-N 409.533 6.033 0 30 HKAC Clc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)c(Cl)c3)C2)cc1 4382184 ICZZBGAEXOOMSB-OAQYLSRUSA-N 401.724 7.003 0 30 HKAC COC1CCN(CCSC(=O)N2c3ccccc3C(C)(C)c3ccccc32)CC1 3603103 DFKBBEQANWJRTG-UHFFFAOYSA-N 410.583 5.428 0 30 HKAC Brc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1 12366824 ZWFDWJWIXMUZBE-WMZHIEFXSA-N 420.375 6.979 0 30 HKAC CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 26268889 LGJMUZUPVCAVPU-MKWLJKGNSA-N 416.734 8.105 0 30 HKAC C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N(N=O)c1ccccc1 536553500 MRCCKBKIGAZOBG-QHCPKHFHSA-N 422.528 6.572 0 30 HKAC CSc1cccc(NC(=S)NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 1045190 DFDSQTWKXXFTKL-UHFFFAOYSA-N 417.943 5.152 0 30 HKAC CN(CCOC(=O)Nc1ccc(Cl)cc1)c1cc(C(F)(F)F)nc2ccccc12 12340520 XJDWGWWYONBZEP-UHFFFAOYSA-N 423.822 5.592 0 30 HKAC CCCC[Sn](CCCC)(CCCC)CCCSC(C)=O 195764519 GJRKYRZMPHWAJQ-UHFFFAOYSA-N 407.252 6.505 0 30 HKAC Cc1onc(-c2c(F)cccc2Cl)c1-c1nnc(-c2ccc(C(F)(F)F)cc2)o1 1034543 OAKGFSAPWOUFRC-UHFFFAOYSA-N 423.753 6.178 0 30 HKAC O=C(Nc1ccccc1)N1CCc2sccc2[C@@H]1c1ccc(C(F)(F)F)cc1 1035074 ZENWGCUDJZGQEF-IBGZPJMESA-N 402.441 5.947 0 30 HKAC CCCC[C@H](CC)CO[P@@](=O)(OC[C@H](CC)CCCC)OP(=O)(O)O 256071248 BDIZXIOWAPGQTJ-YEZXQBTPSA-N 402.405 5.670 0 30 HKAC CC(C)CCCCCCCOC(=O)[C@H]1CC[C@H]1C(=O)OCCCCCCCC(C)C 5440829 UMYXQNSTAYTVQI-PSWAGMNNSA-N 424.666 7.092 0 30 HKAC Cc1ccc(OCC(=NOC(=O)Nc2cccc(Cl)c2)C(C)(C)C)c([N+](=O)[O-])c1 254303339 VJDSIXKOGJGVOR-UHFFFAOYSA-N 419.865 5.586 0 30 HKAC O=C(ON=C(c1ccc(Br)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C1CC1 254745926 XKQSPHMBCFUQNJ-MSOLQXFVSA-N 418.718 5.564 0 30 HKAC CCOC(=O)[C@H](Cc1c(C2CCCCC2)[nH]c2ccccc12)NC(=O)OC(C)(C)C 22001230 KRGDSWLZERFWIP-FQEVSTJZSA-N 414.546 5.215 0 30 HKAC O=C(N[C@@H](CC1CCCCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 44320272 DUHPOFYVRSSPPI-DEOSSOPVSA-N 421.537 5.729 0 30 HKAC C[C@](O)(CC[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 195750882 WLDYCAPWRSSLDI-CAQMSIDYSA-N 418.738 6.406 0 30 HKAC Cc1c(COC(=O)[C@H]2[C@@H](C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 2265267919 OMFRMAHOUUJSGP-UYAOXDASSA-N 422.874 6.662 0 30 HKAC CC(C)(C)c1ccc(Cn2c(C=Cc3ccc(Cl)cc3)nc3ccccc32)cc1 2265276480 IZIHJFWEDHMHPZ-UHFFFAOYSA-N 400.953 7.206 0 30 HKAC Cc1ccc(Oc2ncccc2NC(=O)c2ccc(Cl)cc2Cl)c2c1CCC2 1038809 ZNCWSIQQFUBPAZ-UHFFFAOYSA-N 413.304 6.230 0 30 HKAC COc1ccc(N(C(=S)Nc2cc(Cl)ccc2Cl)[C@H](C)CC(C)C)cc1 3137930 QGJFKEPQLBXTBI-CQSZACIVSA-N 411.398 6.640 0 30 HKAC Cc1c(C)c(C)c(C[C@H]2CC[C@H](Cc3c(C)c(C)c(C)c(C)c3C)C2=O)c(C)c1C 3157752 KUQNPHCJNMOZNG-CLJLJLNGSA-N 404.638 7.151 0 30 HKAC C[C@@H](c1ccccc1)[C@@H](C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 5735475 LOOGANXPLOAKII-WXVAWEFUSA-N 413.561 5.931 0 30 HKAC Cc1ccc(Oc2ncccc2C2=N/C(=C\c3ccc(C(F)(F)F)cc3)C(=O)O2)cc1 8626797 CDOPJWBCVYRPOP-UYRXBGFRSA-N 424.378 5.546 0 30 HKAC O=C1c2ccccc2O[C@H](c2ccccc2)[C@@]12N=NC[C@H]2c1ccc(Cl)cc1Cl 8637059 MIPAISKJWUAMTD-NMNUPHIUSA-N 423.299 6.298 0 30 HKAC CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)CC1=CC3)C(C)C 256447488 ODKQKCINTCFCGY-FIKHUHCVSA-N 412.702 8.089 0 30 HKAC biogenic Cc1ccc(I)cc1Cc1ccc(-c2ccccc2F)s1 214495771 CFXOLHKQEVNOBB-UHFFFAOYSA-N 408.279 6.058 0 30 HKAC O=C(c1ccc2ccccc2c1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 4365124 CFLUOLGPHKIVNJ-UHFFFAOYSA-N 401.897 5.004 0 30 HKAC Nc1ccccc1S[C@@H](CC(=O)c1ccc(Br)cc1)c1ccccc1 1045339 QMZXQXKLWJADFP-NRFANRHFSA-N 412.352 6.138 0 30 HKAC CCOC(=O)[C@@H](c1ccccc1)[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccccn1 1048241 DLJGMFPFKWJQMF-LEWJYISDSA-N 415.320 5.889 0 30 HKAC CN1/C(=C\C=C(Cl)\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 84651853 HLNWRQMXNZMNPX-UHFFFAOYSA-N 418.004 6.683 0 30 HKAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O[C@H](O)C(Cl)(Cl)Cl 263584094 JVLHMVXGPLKLFV-SGYMCOKNSA-N 419.776 5.322 0 30 HKAC COc1ccc(C(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)cc1OC 1034011 WSZGXSWAFPDLSK-UHFFFAOYSA-N 418.371 5.162 0 30 HKAC O=C1c2ccccc2C(=O)N1CNc1ccccc1Oc1ccc(Cl)cc1Cl 1045970 YMWAKBBSIZAUFE-UHFFFAOYSA-N 413.260 5.451 0 30 HKAC CCOC(=O)c1sc(-c2ccccc2)nc1OC(=O)c1ccc(C(F)(F)F)cc1 1047633 ZSHLGNUPFVWFJY-UHFFFAOYSA-N 421.396 5.225 0 30 HKAC Fc1ccc(Oc2cc(C(F)(F)F)nc3c(Br)cccc23)c(Cl)c1 3126091 ARTLOMJRUIJLIZ-UHFFFAOYSA-N 420.587 6.601 0 30 HKAC CCCCCC[C@H](O)CCCCCCCCCCC(=O)N(CCCC)CCCC 5512411 DZJSNRMJNYRMAG-VWLOTQADSA-N 411.715 7.648 0 30 HKAC O=C(CC=NOCc1c(Cl)cccc1Cl)Nc1ccc(Cl)c(Cl)c1 254568791 JKSLGRYSUOXMTR-UHFFFAOYSA-N 406.096 5.831 0 30 HKAC COc1cccc(/C=C/c2ccnc(-c3cc(/C=C/c4cccc(OC)c4)ccn3)c2)c1 72266223 SBWREZXAQSZOHI-WGDLNXRISA-N 420.512 6.502 0 30 HKAC Cc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@@H](C)c1ccccc1 112930099 YIZLYJGOEIDGMD-ZDUSSCGKSA-N 401.260 5.722 0 30 HKAC Cc1onc(-c2c(F)cccc2Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)no1 1047069 IIWCYIABOFHARZ-UHFFFAOYSA-N 423.753 6.178 0 30 HKAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O[C@H](O)C(Cl)(Cl)Cl 38939580 JVLHMVXGPLKLFV-UGCZWRCOSA-N 419.776 5.322 0 30 HKAC biogenic O=C(Nc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)c(C(F)(F)F)s1 2154452 ZRWUMYAOZWGSNS-UHFFFAOYSA-N 416.251 6.993 0 30 HKAC O=C(OCc1ccccc1)c1cnc(Sc2ccc(Cl)cc2)nc1C(F)(F)F 2142927 KGLGSVVSPKSOKL-UHFFFAOYSA-N 424.831 5.657 0 30 HKAC O=C(Nc1cscc1S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1Cl 1037544 FFIJENGMWVXXJI-UHFFFAOYSA-N 412.319 5.140 0 30 HKAC Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)C(F)(F)F)cc(C)c1Cl 2143719 FYMBDKWVESMMNS-UHFFFAOYSA-N 411.729 6.269 0 30 HKAC C=C1CCC(O)(O)C/C1=C/C=C1\CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CC[C@H](O)C(C)C 148356305 NFHBXRSEDVUTCJ-PAYBPRNDSA-N 416.646 5.910 0 30 HKAC Clc1nc(-c2ccccc2)nc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)n1 221422873 RDCQWOHHFRHQQR-UHFFFAOYSA-N 419.915 7.193 0 30 HKAC O=C(Nc1ccccc1)C(N=Nc1ccc(Cl)cc1)=NNc1ccc(Cl)cc1 263631571 BKJHVRGBMDPYHI-UHFFFAOYSA-N 412.280 6.141 0 30 HKAC CC(C)(C)c1ccc(C(=O)N2CCC(c3nc(-c4ccc(Cl)cc4)no3)CC2)cc1 1046706 KIVHKHIMXWAUDX-UHFFFAOYSA-N 423.944 5.707 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(=N)c1ccc(Cl)cc1 20230239 WYMOMDUBODWRRF-UHFFFAOYSA-N 408.672 5.366 0 30 HKAC C/C(=C(\OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1 11616446 JMFOSJNGKJCTMJ-XSFVSMFZSA-N 423.727 6.285 0 30 HKAC CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O[C@H]3CC[C@H](CCC)CC3)CC2)CC1 267327746 OVFOZIMLZLERHF-ZYMDQYHBSA-N 404.679 8.082 0 30 HKAC CC(C)CCn1cc(CCNC(=O)c2cc(-c3ccsc3)[nH]n2)c2ccccc21 888088436 ZIUCFAJUIYYLGP-UHFFFAOYSA-N 406.555 5.112 0 30 HKAC C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C 140005062 WQLVFSAGQJTQCK-KJBKXJRASA-N 414.630 5.714 0 30 HKAC COc1cc(OCc2ccccc2)ccc1CN1CCC(c2ccccc2OC)CC1 4325031 CJOMFNBEJPEMKE-UHFFFAOYSA-N 417.549 5.662 0 30 HKAC CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 83260691 ISBSSBGEYIBVTO-ILFYRDGGSA-N 418.662 5.474 0 30 HKAC COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Sc2ccccc2N)cc1OC 985440 SCIHLOAUPVYUKB-XMMPIXPASA-N 407.535 5.701 0 30 HKAC O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccc(Cl)cc1 4335089 ORQLRNHATUWSRY-UHFFFAOYSA-N 415.876 5.487 0 30 HKAC O=C(O)CCCCc1ccccc1NC(=O)OCC1c2ccccc2-c2ccccc21 72319791 MSGHJMMWUWHVEE-UHFFFAOYSA-N 415.489 5.845 0 30 HKAC CC(=O)Oc1cc(C)cc(OC(C)=O)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C 223526243 QECPGQGTWSEWNK-LCAIAVFMSA-N 412.570 6.807 0 30 HKAC O=C1c2ccccc2O[C@H](c2ccccc2)[C@]12N=NC[C@H]2c1ccc(Cl)cc1Cl 8637057 MIPAISKJWUAMTD-CDNPAEQRSA-N 423.299 6.298 0 30 HKAC CCOC(=O)c1c(C)n(CC(C)C)c2ccc(O[C@](C)(C(=O)O)c3ccccc3)cc12 33605121 PXJDUYLPFXNLEB-VWLOTQADSA-N 423.509 5.161 0 30 HKAC O=C(Nc1ccc(C(=O)O)c2c1CCCC2)OCC1c2ccccc2-c2ccccc21 1554770711 JCYAXUWYBGDOBQ-UHFFFAOYSA-N 413.473 5.625 0 30 HKAC CC(=O)c1cc(F)ccc1OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1040744 GTMLTBUGTBQJHM-UHFFFAOYSA-N 408.212 5.518 0 30 HKAC CS(=O)(=O)c1cc(Cl)c(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl 6019534 CIGOOAPZUNZEHS-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1nc2ccccc2n1C 195817183 LFPPJEBRIYREGT-UHFFFAOYSA-N 421.217 5.629 0 30 HKAC C[C@]12CC[C@H]3[C@@H](CC4=Nc5ccccc5S[C@@H]5[C@@H](O)CC[C@@]3(C)[C@@H]45)[C@H]1CC[C@@H]2O 2265351967 WATJWBNETLHDKM-DQQKGBAQSA-N 411.611 5.218 0 30 HKAC Cc1cc(C(C)(C)C)cc(C)c1N1C(=O)C[C@H](Sc2ccc(Cl)cc2)C1=O 1042410 VFNTYVLLLDQWHH-SFHVURJKSA-N 401.959 5.679 0 30 HKAC O=S(=O)(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)c(Cl)c1 2148731 QDWCNMXSRCJRRM-UHFFFAOYSA-N 407.365 5.240 0 30 HKAC Cc1csc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1Cl 3120069 INWRJLSLXQEEDU-UHFFFAOYSA-N 402.747 6.392 0 30 HKAC Fc1ccc(-c2oc(-c3ccc(F)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1 32292028 ADODTHGFLQIAHS-UHFFFAOYSA-N 408.447 8.226 0 30 HKAC Cc1ccc(S(=O)(=O)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 4300594 IKUVXTHDMDKSBF-UHFFFAOYSA-N 405.563 5.228 0 30 HKAC CCCC[C@H](CC)CCOC(=O)c1ccccc1C(=O)OCCCCC[C@@H](C)CC 33609365 NYYCJHCPPINKEF-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 138043151 RIVQQZVHIVNQFH-CYQSMOOESA-N 420.678 5.410 0 30 HKAC Cc1c(I)cccc1C(=O)c1ccc(-c2ccc(F)cc2)s1 214493047 CIVBVMFNXPBEBN-UHFFFAOYSA-N 422.262 5.698 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@H]1CCC[C@@H]1OC(=O)Oc1ccccc1 2265352142 RZOOZMJTWINBBG-SDZDHKAXSA-N 403.519 5.310 0 30 HKAC COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1ccccc1 1027535 GEOCGHUHGILDJD-UHFFFAOYSA-N 421.396 5.598 0 30 HKAC Cc1cc(C)c2c(N)c(-c3nnc(SCc4ccc(Cl)cc4)n3C)sc2n1 1035622 XQORHTCYFZNITQ-UHFFFAOYSA-N 415.975 5.237 0 30 HKAC CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@H]1/N=N/c1ccc(Cl)cc1C(F)(F)F 100359948 XBOFPBRUOXECDR-XGBCSFPLSA-N 415.202 5.887 0 30 HKAC CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)N[C@@H]1CCC[C@@H]1OC(=O)Oc1ccccc1 2265352139 RZOOZMJTWINBBG-KPACCLEDSA-N 403.519 5.310 0 30 HKAC O=S(=O)(Cc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(C(F)(F)F)cc1 1047591 AZXBZUSPOXXYDE-UHFFFAOYSA-N 417.861 5.456 0 30 HKAC Cc1cccc(C)c1NC(=S)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2 3120555 RUPXHZSSXONIMU-UHFFFAOYSA-N 404.535 5.431 0 30 HKAC CCCCC(CCCC)c1ccnc(-c2cc(C(CCCC)CCCC)ccn2)c1 5819933 BLDQUHPMDSICNF-UHFFFAOYSA-N 408.674 9.072 0 30 HKAC Cc1cc(C2=Nc3ccccc3S[C@H](c3c(F)cccc3Cl)C2)ccc1Cl 8626588 BBILXEZYLSWXDS-NRFANRHFSA-N 416.348 7.799 0 30 HKAC C=Cc1c(C(C)C)nc(C(C)C)c(C=O)c1-c1ccc(F)cc1OCc1ccccc1 95937875 JFPFGGKGIBLAOP-UHFFFAOYSA-N 417.524 7.169 0 30 HKAC Cc1nnc(SCc2ccc(Cl)cc2)nc1C=CNc1ccc(Cl)cc1 2265276856 ACNJBISTRCFIKZ-UHFFFAOYSA-N 403.338 5.862 0 30 HKAC Cc1ccc(S(=O)(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc1 1033010 SJIDLCTXOGGDJV-UHFFFAOYSA-N 414.939 5.785 0 30 HKAC Oc1ccc(-c2ccc(-c3cc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1 6718827 JMEXWOPTERDPHI-UHFFFAOYSA-N 412.493 5.151 0 30 HKAC Cc1cccc(Cl)c1NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20421513 KAJLLRSYYIYNHV-UHFFFAOYSA-N 419.956 5.588 0 30 HKAC Cc1ccc(-c2noc(-c3cc(-c4ccccc4Cl)oc3C(F)(F)F)n2)cc1 4390764 CODSAKGRPJVIDB-UHFFFAOYSA-N 404.775 6.644 0 30 HKAC CC(C)=CCC[C@@H](C)CCOC(Cc1ccccc1)OCC[C@H](C)CCC=C(C)C 6036266 UZCGMNMYZDLKDA-CLJLJLNGSA-N 414.674 8.134 0 30 HKAC CN(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2)cc1 33606427 YDPVTJYRGIAUIY-UHFFFAOYSA-N 419.355 7.455 0 30 HKAC O=C(NCc1cccc2c(C(=O)O)cccc12)OCC1c2ccccc2-c2ccccc21 1535645521 AUNISTWYRRLHJK-UHFFFAOYSA-N 423.468 5.577 0 30 HKAC CC(C)[C@H]1COC(C(=CC2c3ccccc3-c3ccccc32)C2=N[C@@H](C(C)C)CO2)=N1 2265343818 MJHICJJRAWHUGB-JWQCQUIFSA-N 414.549 5.632 0 30 HKAC O=c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c2cc(-c3ccccc3)nn12 1038725 KSHANTJBQKKZKZ-UHFFFAOYSA-N 423.316 5.394 0 30 HKAC CC(C)CCn1cc(CCNC(=O)Cn2ccc3ccc(F)cc32)c2ccccc21 888088291 GYYHGXNXWSTPAN-UHFFFAOYSA-N 405.517 5.140 0 30 HKAC Cc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)nc1-c1ccccc1 2159291 VJCXCSVLJJTJOE-UHFFFAOYSA-N 400.319 7.154 0 30 HKAC Fc1ccc(NC(=S)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc1 2160817 FSSHETMFHSBSJU-UHFFFAOYSA-N 413.930 6.624 0 30 HKAC CCN(CC)c1ccc(-c2oc(-c3ccccc3)nc2-c2ccccc2Cl)cc1 33604999 JHXYCTMOASWKJJ-UHFFFAOYSA-N 402.925 7.175 0 30 HKAC CO[C@@]1(c2ccccc2)Nc2c(Cl)c(C)c(Cl)c(C)c2C(=O)C1(Cl)Cl 39124032 UAFCYIXWEZQEGQ-GOSISDBHSA-N 419.135 5.892 0 30 HKAC Oc1nnc(SCc2c(F)cccc2Cl)n1-c1ccccc1C(F)(F)F 1030394 IXARAYUOYQAWDW-UHFFFAOYSA-N 403.788 5.077 0 30 HKAC Cc1ccc(Oc2ncccc2NC(=O)CC2(CC(=O)O)CCCC2)c2c1CCC2 1034347 BDPCCULZYGHWHU-UHFFFAOYSA-N 408.498 5.035 0 30 HKAC O=C(c1ccccc1)[C@@H](c1ccccc1)[C@H](Nc1ccc(Cl)cc1)c1ccccc1 4390348 BWDOBTPZXFGBKM-IZZNHLLZSA-N 411.932 7.160 0 30 HKAC CCCC[C@H](C)CCCOC(=O)c1ccccc1C(=O)OCCC[C@@H](C)CCCC 33608887 YWWKENIVKIAFNQ-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 65742846 OYXZMSRRJOYLLO-OTJIFCMISA-N 402.663 6.360 0 30 HKAC biogenic CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cccs3)cc12 1043246 QWNKVAFEYFWMLP-UHFFFAOYSA-N 405.475 5.396 0 30 HKAC biogenic Cc1nn(C(C)(C)C)c(C(=O)Sc2cccc(C(F)(F)F)c2)c1Br 1047735 SPKPDDJLBPJWRE-UHFFFAOYSA-N 421.282 5.660 0 30 HKAC CN1c2ccccc2C(C)(C)[C@@]12Oc1ccc3ccccc3c1N=C2c1ccccc1 2048915 BNSXMCUMDVXZHZ-MUUNZHRXSA-N 404.513 6.477 0 30 HKAC O=C(NC1(C(=O)O)CCCCCCCCC1)OCC1c2ccccc2-c2ccccc21 4202696 BTATYVQFJGSTAF-UHFFFAOYSA-N 421.537 5.873 0 30 HKAC CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3)C(C)C 256447491 ODKQKCINTCFCGY-USMYCOSKSA-N 412.702 8.089 0 30 HKAC biogenic Cc1onc(-c2c(Cl)cccc2Cl)c1-c1nnc(-c2ccc(Cl)cc2)o1 3126535 KVKFDYJCUYKAKF-UHFFFAOYSA-N 406.656 6.327 0 30 HKAC O=C(Nc1ccccc1)N1CCc2sccc2[C@H]1c1ccc(C(F)(F)F)cc1 1035073 ZENWGCUDJZGQEF-LJQANCHMSA-N 402.441 5.947 0 30 HKAC CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 5822136 TWAOKHHZKFMFMD-NRFANRHFSA-N 414.545 6.958 0 30 HKAC CCOC(=S)SCc1ccccc1C(=O)Oc1c(Cl)cccc1Cl 4322886 XNRXPFXAHBOGCU-UHFFFAOYSA-N 401.336 5.767 0 30 HKAC Cc1onc(-c2ccc(Cl)cc2Cl)c1-c1csc(Nc2ccccc2F)n1 12369915 BGBHQFHIAUGVAQ-UHFFFAOYSA-N 420.296 6.963 0 30 HKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC(=O)[C@]43C)[C@@H]2C1 238740456 VTWIIFKLIYLLFG-KIPBKJNPSA-N 424.713 8.377 0 30 HKAC CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc(C)c1-c1ccccc1 4389140 BQDTXDGKWRIALL-UHFFFAOYSA-N 414.914 6.198 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1C[C@](C)(O)[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 96341758 YEKYBNIATRJFGM-HJTKYHJNSA-N 416.690 6.750 0 30 HKAC CC1([C@@H]2CC[C@@H]3[C@@H]4CC=C5CC6(CC[C@]5(C)[C@@H]4CC[C@@]32C)OCCO6)OCCO1 2265351697 HXAKLOQIIUGBBR-RSFSFSNISA-N 402.575 5.072 0 30 HKAC O=C(NCCSCc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 3131857 GVCMOCXVYHGACV-UHFFFAOYSA-N 422.394 5.779 0 30 HKAC C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O[C@@H](O)C(Cl)(Cl)Cl 263584093 JVLHMVXGPLKLFV-QWFUGVESSA-N 419.776 5.322 0 30 HKAC S=C(Nc1ccc([C@@H]2CC2(Cl)Cl)cc1)Nc1ccc(Cl)cc1Cl 1042780 ZBFHPKAWPFOPEL-LBPRGKRZSA-N 406.165 6.464 0 30 HKAC CCCCN1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)[C@@H]1c1ccc(Cl)c(C)c1 2153120 JBVUCLQBWPOPBG-HNNXBMFYSA-N 420.966 5.107 0 30 HKAC CC(=O)OC1CCN(c2cc(C(F)(F)F)nc3cc(Cl)cc(Cl)c23)CC1 20443926 ZBGCROMKNRDLEK-UHFFFAOYSA-N 407.219 5.092 0 30 HKAC CCCCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@@H](C)C(=O)O 111466617 CHPNWWIYWJBRKU-KKUQBAQOSA-N 410.727 9.411 0 30 HKAC c1ccc(COc2ccc(COCc3ccc(OCc4ccccc4)cc3)cc2)cc1 4375889 BAQRJVCTTBLZOH-UHFFFAOYSA-N 410.513 6.561 0 30 HKAC CC(=NOc1ncc(C(F)(F)F)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 254631123 HSGBVQOQWPYTHM-UHFFFAOYSA-N 415.198 6.470 0 30 HKAC C[C@@H](c1ccccc1)c1c(O)ccc([C@H](C)c2ccccc2)c1[C@@H](C)c1ccccc1 33506035 SFJOBYZKUSLNIG-VJBWXMMDSA-N 406.569 7.848 0 30 HKAC CC[C@@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@@H]1NCCOC1=O 96346960 FWJZIFWJVWZQOE-VWNXMTODSA-N 424.670 5.514 0 30 HKAC Cc1ccn2c(C=NOC(=O)c3ccc(F)cc3)c(-c3ccc(Cl)cc3)nc2c1 263630944 KKFPUKAYUQSHKC-UHFFFAOYSA-N 407.832 5.293 0 30 HKAC CCOC(=O)c1c(C)n(CC(C)C)c2ccc(O[C@@](C)(C(=O)O)c3ccccc3)cc12 33605120 PXJDUYLPFXNLEB-RUZDIDTESA-N 423.509 5.161 0 30 HKAC CCN(CCN(C)C)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 111895881 AZRYYMMMHGQUPG-QURGRASLSA-N 410.305 5.705 0 30 HKAC Cc1cc(C(=O)C[C@](O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)O 146732559 OCKCOEDZYCCPJE-KRWDZBQOSA-N 421.198 5.023 0 30 HKAC O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc(N2CCCCC2)cc1 1033509 WZBGIAXLPNOHQP-UHFFFAOYSA-N 401.510 5.900 0 30 HKAC O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)c(-n2cccc2)c(Cl)c1 1037870 UPNILWSNFQHCSN-UHFFFAOYSA-N 400.092 6.343 0 30 HKAC C[C@H](CCOc1nc2ccccc2nc1OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 6020642 ODACTJFERGTLMN-BGYRXZFFSA-N 414.634 7.312 0 30 HKAC FC(F)(F)c1ccc(-c2noc(-c3cnn(-c4ccccc4)c3C(F)(F)F)n2)cc1 1026449 TZDBOJJAIZBATB-UHFFFAOYSA-N 424.304 5.627 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136730837 LZHRRGGNNXYJOT-MEAJOKFQSA-N 402.663 6.360 0 30 HKAC O=C(CC=NOCc1c(Cl)cccc1Cl)c1ccc(Br)cc1 254402895 NDELRCLEJRQXIK-UHFFFAOYSA-N 401.087 5.531 0 30 HKAC O=C(NCCc1cn(Cc2ccccc2)c2ccccc12)c1cc(-c2ccccc2)[nH]n1 888088364 RBJFACYEGOWPLM-UHFFFAOYSA-N 420.516 5.052 0 30 HKAC CCOC(=O)c1cc(Nc2ccccc2)c(C(=O)OCC)cc1Nc1ccccc1 5316793 FVXKBIAYJSJUBJ-UHFFFAOYSA-N 404.466 5.527 0 30 HKAC O=C(COc1ccc(Cl)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 2142003 GUEIAORTBQILJE-UHFFFAOYSA-N 421.707 6.488 0 30 HKAC Cc1onc(-c2ccccc2)c1-c1csc(-c2ccc(C3SCCS3)cc2)n1 12369465 HOBBQJXSEOUJMX-UHFFFAOYSA-N 422.600 6.919 0 30 HKAC O=C(Nc1cccc2ccccc12)N1CCCN(c2c(Cl)cncc2Cl)CC1 19834979 OWYGDKXWHLAZQH-UHFFFAOYSA-N 415.324 5.286 0 30 HKAC CC[C@@H](NC(=O)CCCCCCCCCCCCCCC(C)C)[C@H]1NCCOC1=O 96346958 FWJZIFWJVWZQOE-ISKFKSNPSA-N 424.670 5.514 0 30 HKAC O=C(O)c1cc(Cl)cc(Cl)c1Sc1c(Cl)cc(Cl)cc1C(=O)O 2144100 JVBUGLZXNCXHBJ-UHFFFAOYSA-N 412.077 5.848 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N=[S@@](C)(=O)c1ccccc1 13466116 NCSRAWJZCOAFRJ-MHZLTWQESA-N 424.309 5.646 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1C[C@@]2(C)C[C@H]1CC(C)(C)C2 100375339 ZKLPSJFLMKIROK-ASSNKEHSSA-N 407.341 5.998 0 30 HKAC Fc1ccc(CN2CCCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 4299568 QESWSTJVKBFWRP-UHFFFAOYSA-N 418.541 5.210 0 30 HKAC Cc1ccc(NC(=O)c2c(F)cccc2Cl)c(C(=O)Nc2ccc(F)cc2)c1 1036275 SSDODFZBYHFBEF-UHFFFAOYSA-N 400.812 5.431 0 30 HKAC CCCCCC[C@@H](O)CCCCCCCCCCC(=O)OC[C@H](CC)CCCC 38612102 GLCFQKXOQDQJFZ-JWQCQUIFSA-N 412.699 7.978 0 30 HKAC CCOC(=O)c1sc(SCc2ccc(Cl)cc2)c2c1CC(C)(C)CC2=O 1037755 ZWRBUTHHZCEULL-UHFFFAOYSA-N 408.972 6.026 0 30 HKAC CCCC[C@H](CC)COc1ccc(OC[C@@H](CC)CCCC)c(Br)c1 6273932 POEBMTRTBNMLLL-OALUTQOASA-N 413.440 7.640 0 30 HKAC CC[C@H](C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCC[C@H](C)CC 33608878 FEDPFYJRECQFHW-SZPZYZBQSA-N 418.618 7.213 0 30 HKAC Cc1c(-c2csc(-c3ccc(Cl)cc3)n2)sc2nc(C(F)(F)F)nn12 1035761 RCFDEYPSQZJISA-UHFFFAOYSA-N 400.838 5.562 0 30 HKAC Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc2ncccc2c1 1040239 PDEYMVFNKFCXJU-UHFFFAOYSA-N 401.322 5.629 0 30 HKAC Cc1cc(S(=O)(=O)Oc2ccc(Oc3ccccc3)cc2)c(Cl)cc1Cl 4321671 FCTKDAVICIBKKF-UHFFFAOYSA-N 409.290 5.862 0 30 HKAC CN1CCN(CCCN2c3cc(Cl)ccc3C=Cc3ccc(Cl)cc32)CC1 22590516 BTHNVPOEPFEMNS-UHFFFAOYSA-N 402.369 5.253 0 30 HKAC c1ccc(CN2CCC(Nc3ncnc4cc(-c5ccccc5)sc34)CC2)cc1 4324160 BVWZXNUIZVYPCJ-UHFFFAOYSA-N 400.551 5.435 0 30 HKAC FC(F)(F)c1ccc([C@H]2CC(c3ccc4ccccc4c3)=NN2c2ccccc2)cc1 4377865 FNMIPEREBUVFLB-RUZDIDTESA-N 416.446 7.214 0 30 HKAC CCCCCC[C@H](C)COC(=O)c1ccccc1C(=O)OC[C@@H](C)CCCCCC 33605821 GXRDMEGSBKPONF-VXKWHMMOSA-N 418.618 7.213 0 30 HKAC CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O 100067141 GXXNMQBOGJLFAY-UHFFFAOYSA-N 418.618 7.803 0 30 HKAC Cc1cccc(C)c1NC(=O)n1nccc1-c1c(-c2ccc(Cl)cc2)noc1C 1031682 GXINKPBMIYXHHO-UHFFFAOYSA-N 406.873 5.864 0 30 HKAC Cc1nc(-c2ccc(S(=O)(=O)Oc3ccc(Cl)cc3Cl)s2)cs1 3078901 CIHTXNPLVLHGHH-UHFFFAOYSA-N 406.337 5.255 0 30 HKAC O=C1C(=Cc2ccc(Cl)cc2)S[C@@H]2c3ccccc3C(=O)N2Cc2ccccc21 4108937 VPCZYOUUMWWWNL-XMMPIXPASA-N 417.917 5.965 0 30 HKAC CCCC[C@@H](CC)COC(=O)CSCSCC(=O)OC[C@H](CC)CCCC 38634815 GISKORVDMBOCCX-RTBURBONSA-N 420.681 5.930 0 30 HKAC CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 70454863 ZTLIRKGRXLVPOF-GAXUHWGVSA-N 410.730 9.198 0 30 HKAC biogenic,in-vitro CC(C)CCn1cc(CCNC(=O)c2cc3c(Cl)cccc3s2)c2ccccc21 888088358 QQNHJQROUOEKDM-UHFFFAOYSA-N 424.997 6.528 0 30 HKAC COc1ccc(Oc2c(Br)cc(N)cc2Br)cc1C(C)C 36401781 OZJXANAUVBGUIM-UHFFFAOYSA-N 415.125 5.718 0 30 HKAC CCOC(=O)CSCC(=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 2142001 VBSHGBCMYQWDOQ-UHFFFAOYSA-N 413.322 5.051 0 30 HKAC COc1cc(Nc2ncnc3cc(-c4ccc(C(C)(C)C)cc4)sc23)cc(OC)c1 4307240 XNZMFTYQLUFPJP-UHFFFAOYSA-N 419.550 6.417 0 30 HKAC O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl 100394547 REVBLZAZWLUZFW-OSNZZGBFSA-N 418.276 5.247 0 30 HKAC COc1cc2c(cc1OC)[C@H](C)N(C(=O)c1sc3ccccc3c1Cl)CC2 1032678 IJZDXJUOMZXEJQ-LBPRGKRZSA-N 401.915 5.331 0 30 HKAC COc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)c(O)c1 1043906 DWEYROCYCOUJLA-DEOSSOPVSA-N 421.518 5.776 0 30 HKAC CC(C)Oc1cc(C(F)(F)F)nc2ccc(CSc3nc4ccccc4[nH]3)cc12 2157078 GTSBUJGOFGFVBB-UHFFFAOYSA-N 417.456 6.209 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCCC[C@H]1C[C@H]3N(C)C 137395998 WXRAUJGCSTZIRG-KTJHNYDFSA-N 415.750 8.038 0 30 HKAC Cc1c(CC(=O)[C@H]2[C@@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 21983885 URDFVRKNOVHDTP-INQHFZPMSA-N 406.875 6.731 0 30 HKAC CC(=O)c1ccc(Cl)c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 1046742 AGANOYHGGFJXIW-UHFFFAOYSA-N 413.109 5.304 0 30 HKAC Fc1cccc(-c2csc(-c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)c1 12369445 ZKOLSGGPAAINKP-UHFFFAOYSA-N 416.399 6.822 0 30 HKAC CN1CCCC[C@@H]1CCN1c2ccccc2Sc2ccc(Br)cc21 1731586 HGXSRQXHKMFKJM-MRXNPFEDSA-N 403.389 5.926 0 30 HKAC O=C(Oc1ccc2ccccc2c1I)c1ccc(Cl)cc1 3131824 LBEFGTCKGUXVPK-UHFFFAOYSA-N 408.622 5.317 0 30 HKAC CS(=O)(=O)c1cc(Cl)c(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl 6019545 APTRVLUXSHYLHM-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@H]12 138048739 DGXIUFDVYPIXCI-XRBCGWODSA-N 410.730 9.054 0 30 HKAC Clc1cc(Cl)cc(-c2n[nH]c(SCc3ccc(Cl)cc3Cl)n2)c1 3119809 PVQFVSOHQSIILR-UHFFFAOYSA-N 405.137 6.378 0 30 HKAC CC[C@H](C)CCCCCOC(=O)c1ccccc1C(=O)OC[C@H](C)CC[C@@H](C)CC 33609344 PHPAWJHCSXLDCE-FDFHNCONSA-N 418.618 7.069 0 30 HKAC CCCC[C@H](CC)C[C@@](C[C@H](CC)CCCC)([C@@H](CC)CCCC)P(=O)(O)O 263589468 LBIQUFUFAAXVIM-UARRHKHWSA-N 418.643 8.332 0 30 HKAC Cc1onc(-c2c(Cl)cccc2Cl)c1[C@@H]1CC(=O)Nc2ccccc2S1 1043640 CXMPPDHRMULMTE-HNNXBMFYSA-N 405.306 6.132 0 30 HKAC CCCCc1ccc(-n2c(S)nnc2CSCc2cccc3ccccc23)cc1 4336250 OHJMDOBNCWEORQ-UHFFFAOYSA-N 419.619 6.485 0 30 HKAC Cc1ccc(C(=O)[C@@H](C)Sc2nnc(-c3ccc4ccccc4c3)n2C)cc1Cl 12340460 ASIQSTSSOOXOFV-OAHLLOKOSA-N 421.953 5.961 0 30 HKAC Cc1ccc(-c2csc(CS(=O)(=O)Cc3cccc(C(F)(F)F)c3)n2)cc1 1047016 IGDGDVVVTUXFKU-UHFFFAOYSA-N 411.470 5.252 0 30 HKAC FC(F)(F)c1ccc2[nH]c(SCc3nc(-c4ccc(Cl)cc4)no3)nc2c1 1048579 NNHTVSDBNBFBOI-UHFFFAOYSA-N 410.808 5.577 0 30 HKAC FC(F)(F)c1cc(Sc2cc(C(F)(F)F)nc3ccccc23)c2ccccc2n1 8648586 MZLPOWRSTHODSZ-UHFFFAOYSA-N 424.369 6.972 0 30 HKAC Cc1cccc(NC(=S)Nc2ccccc2Sc2nccc(C(F)(F)F)n2)c1 1028075 GALXXYDXIVKQCY-UHFFFAOYSA-N 420.485 5.764 0 30 HKAC CCCCCC[C@@H](O)CCCCCCCCCCC(=O)N(CCCC)CCCC 5512573 DZJSNRMJNYRMAG-RUZDIDTESA-N 411.715 7.648 0 30 HKAC Cc1ccc(NC(=S)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c(Cl)c1 1026790 IRZMNJNGXSBQOH-UHFFFAOYSA-N 413.905 5.849 0 30 HKAC O=C(CSc1nc2c(Cl)cc(Cl)cc2s1)Nc1ccc(Cl)cc1 1047496 LMRSELJXXWTEIM-UHFFFAOYSA-N 403.743 5.987 0 30 HKAC C1CCN(P2O[C@H]3CC[C@@H]4CCCC[C@H]4[C@@H]3[C@H]3[C@H]4CCCC[C@H]4CC[C@H]3O2)CC1 605657073 LNSRHQBBAYBXNN-JZUNDMLQSA-N 419.590 6.916 0 30 HKAC Cc1ccc(C(=O)C2CCN(C(=S)Nc3ccc(Cl)cc3Cl)CC2)cc1 1046447 ARCFFXRBSRVWCX-UHFFFAOYSA-N 407.366 5.594 0 30 HKAC O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1)c1cccs1 1032415 IBZMTGOCGCSXFA-UHFFFAOYSA-N 419.453 5.933 0 30 HKAC Cc1ccc(-c2nc(NC(=O)c3c(-c4ccccc4)noc3C)sc2C)cc1Cl 1033467 ZGROELCKFPIFQN-UHFFFAOYSA-N 423.925 6.296 0 30 HKAC CCN(Cc1cc(Cl)cc(Cl)c1)C(=O)c1cnc(OC)cc1C(F)(F)F 1042942 BAVCMFBDSAHESQ-UHFFFAOYSA-N 407.219 5.078 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1cc(N(C)C)ccn1 195905063 WQSBQMYSWJWDDG-UHFFFAOYSA-N 411.222 5.204 0 30 HKAC Cn1nc(C(C)(C)C)c(NC(=O)c2sc3ccccc3c2Cl)c1C(C)(C)C 1031169 LTOWJNVXPWCODE-UHFFFAOYSA-N 403.979 6.136 0 30 HKAC N#Cc1ccc(Oc2ccc(C=NOC(=O)c3ccc(Cl)cc3Cl)cn2)cc1 254380118 FRAYPVAABOJWTH-UHFFFAOYSA-N 412.232 5.243 0 30 HKAC CCCCOCCOC(=O)CCCCCCCCCC(=O)OCCOCCCC 33608825 QDDSVTIBJSLCJB-UHFFFAOYSA-N 416.599 5.217 0 30 HKAC COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc4c(c3)OCO4)C2)c(O)c1 1043907 FWTDYIFNNFKJCU-HSZRJFAPSA-N 405.475 5.487 0 30 HKAC CC(C)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4SC[C@H]32)cc1 4343876 JQRNLGRFOHHLOH-NLFFAJNJSA-N 401.600 7.500 0 30 HKAC Cc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Oc1cccc(C(F)(F)F)c1 1047921 MQBCUWBGVAMRJH-UHFFFAOYSA-N 414.305 5.575 0 30 HKAC S=C(Nc1ccccc1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1 4334960 RZFNKEOXXLYKBS-GGAORHGYSA-N 417.965 6.060 0 30 HKAC O=C1C(=Nc2cccc(C(F)(F)F)c2)c2ccccc2N1Cc1ccccc1Cl 254825597 JRZRSJHFVJCIKH-UHFFFAOYSA-N 414.814 6.026 0 30 HKAC CC(C)CCCCCCCOC(=O)[C@@H]1CC[C@H]1C(=O)OCCCCCCCC(C)C 5440832 UMYXQNSTAYTVQI-DNQXCXABSA-N 424.666 7.092 0 30 HKAC CCCCC[C@H](CCCCN1C(=O)[C@@H](c2ccccc2)NC1=S)c1ccccc1 223726587 NDUIQBQQPFZOFN-NFBKMPQASA-N 408.611 5.979 0 30 HKAC O=C(Nc1cccnc1Sc1ccc(Cl)cc1)[C@H](c1ccccc1)C1CCCC1 4336342 DJQJAUHHIZEYBY-JOCHJYFZSA-N 422.981 6.799 0 30 HKAC CN(CCOC(=O)c1ccc(Cl)cc1)c1cc(C(F)(F)F)nc2ccccc12 20443510 KIRJMCONVAMHCA-UHFFFAOYSA-N 408.807 5.200 0 30 HKAC CC(=O)Oc1ccccc1/C(=C/C=C(c1ccccc1)c1ccccc1)N1CCCCC1 12368079 CCGCELJTKBBTMD-RRAHZORUSA-N 423.556 6.571 0 30 HKAC COc1cc2c(cc1OC)[C@H](CCc1ccc(Cl)c(Cl)c1Cl)N(C)CC2 5699931 WZUMCRQKXQMYEY-INIZCTEOSA-N 414.760 5.826 0 30 HKAC CC(C)c1ccc(C=Cc2ccnc3nc(SCC=Cc4ccccc4)nn23)cc1 2265276301 PKRCXWZPMYULHK-UHFFFAOYSA-N 412.562 6.224 0 30 HKAC Clc1ccc(-c2cc(-c3csc(Nc4ccccc4Cl)n3)on2)c(Cl)c1 2142062 NXNFRVAIKWXROJ-UHFFFAOYSA-N 422.724 7.169 0 30 HKAC O=C(NCCSCc1cccc(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 12369376 DKJHCOGJDIBAML-UHFFFAOYSA-N 423.378 5.267 0 30 HKAC C1=C[C@H]2C[C@H]1[C@H]1[C@@H]3C[C@H](C[C@@H]3COP(Oc3ccccc3)Oc3ccccc3)[C@@H]21 606573537 NWIHFAZZKYMVNU-UJJSWQBLSA-N 406.462 6.482 0 30 HKAC CC(C)c1ccc(N(CCc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1 1033029 GCFJOZSQHFQPLI-UHFFFAOYSA-N 414.958 5.296 0 30 HKAC O=C(Nc1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1)c1ccccc1F 4307463 UGWHPAAYGZJNBO-UHFFFAOYSA-N 414.402 5.660 0 30 HKAC FC(F)(F)c1cc(Oc2ccccc2)ncc1-c1ncc(-c2ccc(Cl)cc2)o1 8647705 ODUZHQPJSFHWIG-UHFFFAOYSA-N 416.786 6.868 0 30 HKAC CCCCCCCCCCCCCCCCCCCCOC(=O)[C@@H](CC)CCCC 223647152 KZNCGBSPOPWJOT-MHZLTWQESA-N 424.754 9.788 0 30 HKAC CC[C@H]1C(=O)[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)CCC(=O)O)[C@@]2(C)CC[C@@H](O)C[C@@H]12 206160943 LHSZAKRHUYJKIU-AQKMMXSDSA-N 418.618 5.322 0 30 HKAC C[C@H](c1ccccc1)[C@H](C(=O)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 5751749 LOOGANXPLOAKII-AMGIVPHBSA-N 413.561 5.931 0 30 HKAC O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Cl)c1ccccc1Cl 1037565 WLYSVRFUPJNPTQ-UHFFFAOYSA-N 412.319 5.140 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1nccc2ccccc12 202524178 CXTCOCMSXCAYDD-UHFFFAOYSA-N 418.213 6.291 0 30 HKAC S=C(Nc1ccccc1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(Cl)cc1 4334961 RZFNKEOXXLYKBS-JTHBVZDNSA-N 417.965 6.060 0 30 HKAC C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1oc(OC)c(CC)c(=O)c1C 13307943 KARZXNDNDLSNJC-KNFPSKTJSA-N 414.586 5.864 0 30 HKAC in-vitro CC[C@@H](C)SC1=Nc2ccccc2C1=NNc1c(Cl)cc(Cl)cc1Cl 254703103 NAWBRGGDNDMJDL-SNVBAGLBSA-N 412.773 7.038 0 30 HKAC Clc1ccc(C2=NN(c3ccccc3)[C@H](c3csc(-c4ccccc4)n3)C2)cc1 4367333 CWPPAQYJFVVTDX-QHCPKHFHSA-N 415.949 6.819 0 30 HKAC C1CCN(P2O[C@H]3CC[C@H]4CCCC[C@H]4[C@@H]3[C@H]3[C@H]4CCCC[C@H]4CC[C@H]3O2)CC1 605657071 LNSRHQBBAYBXNN-JJOCKBKFSA-N 419.590 6.916 0 30 HKAC CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O)C(C)C 96346874 FETRPHZWIWWTGP-PZYFVZSOSA-N 424.669 7.044 0 30 HKAC C[C@@H]1CC[C@H](c2ncccc2NC(=O)SCc2ccc(C(C)(C)C)cc2)C[C@H]1C 256069451 DFKWICSTUMWXJN-GGPKGHCWSA-N 410.627 7.384 0 30 HKAC C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCCC1 11616324 TXLCJMHILCSZJG-QNTYDACNSA-N 412.614 6.401 0 30 HKAC in-man CC(C)(C)NC[C@H](O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 22066700 QFBOZEACKUKEBR-VWLOTQADSA-N 405.538 5.266 0 30 HKAC in-vitro CC(=O)N(C)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 31622389 VPOYXIYUORUTSW-RDUIIINKSA-N 402.667 5.442 0 30 HKAC biogenic O=S(=O)(Oc1ccc(Cl)cc1)c1c(Cl)sc(Cl)c1Br 2142130 QACPTPHDPGYYPM-UHFFFAOYSA-N 422.536 5.239 0 30 HKAC CCOc1ccc(N(C)c2ccc(C3=[N+](CC)c4cccc5cccc3c45)cc2)cc1 5140199 AYJKCMPPVPNXST-UHFFFAOYSA-N 407.537 6.521 0 30 HKAC O=C(ON=C1CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1Cl 254548094 PVZXZWOVCNXXJV-CYBMUJFWSA-N 417.805 5.027 0 30 HKAC Clc1ccc(Sc2ncccc2C=NOCc2ccc(Cl)c(Cl)c2)cc1 254706871 FIXWSJFZSUDLOK-UHFFFAOYSA-N 423.752 6.744 0 30 HKAC O=C(NC(=O)c1ccccc1F)Nc1ccccc1Oc1ccc(Cl)cc1Cl 2161661 RFQGRIXMGKTXMK-UHFFFAOYSA-N 419.239 5.887 0 30 HKAC CC(C)(C)C(=O)OCc1nc(-c2cc(-c3ccc(Cl)c(Cl)c3)no2)cs1 3046829 KMOYSCOLKQWDQO-UHFFFAOYSA-N 411.310 5.861 0 30 HKAC CC(C)(C)c1ccc(Oc2ncccc2NC(=O)c2ccccc2C(F)(F)F)cc1 4336317 UHWTZGJQBFAROU-UHFFFAOYSA-N 414.427 6.443 0 30 HKAC CCOC(=O)c1c(SC)nc2c(Cl)cccc2c1Oc1cccc(Cl)c1 3137717 PRUKGLACWSYBGM-UHFFFAOYSA-N 408.306 6.233 0 30 HKAC O=C(Nc1ccc(Cl)cc1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1cccs1 4335049 SVMDYRSUXCTOCR-GHTZIAJQSA-N 407.926 5.957 0 30 HKAC Cc1c(C(=O)N(Cc2ccccc2)Cc2cccnc2)cnn1-c1ccc(Cl)cc1 1030238 JFSHGRXYSQHRIG-UHFFFAOYSA-N 416.912 5.072 0 30 HKAC Cc1nc(SCc2ccc(/C=C/c3c(F)cccc3Cl)cc2)[nH]c(=O)c1C 5176520 WUTZYNLSELCSFR-ZHACJKMWSA-N 400.906 5.642 0 30 HKAC Fc1ccc(Oc2ccc(C=NOCc3ccc(Br)cc3)cn2)cc1 254826468 BOGIFJPNYZRKMZ-UHFFFAOYSA-N 401.235 5.326 0 30 HKAC Cc1c(-c2ccnc(NC(=O)c3ccc(Cl)cc3)n2)sc2ccc(Cl)cc12 1040606 KKYPUWNFOHLJMC-UHFFFAOYSA-N 414.317 6.226 0 30 HKAC Cc1c(CC(=O)[C@@H]2[C@@H](/C=C(/Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 21983883 URDFVRKNOVHDTP-VBNXPOJISA-N 406.875 6.731 0 30 HKAC O=C(Nc1ccc(C=Cc2nc3ccccc3s2)cc1)c1cccc(C(F)(F)F)c1 2265279058 KDXHMUHPKUBUAQ-UHFFFAOYSA-N 424.447 6.738 0 30 HKAC CCCC[C@@H](CC)CCOC(=O)c1ccccc1C(=O)OCC[C@H](CC)CCCC 33608896 XSPGRWHRTBCXRG-FGZHOGPDSA-N 418.618 7.213 0 30 HKAC CCCCOP(=O)(OCCCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1 2019079 MZJWBPPRJLFUOG-UHFFFAOYSA-N 402.811 5.875 0 30 HKAC CC(C)n1c(COc2ccc(OC(F)(F)F)cc2)nnc1SCc1ccccc1 3131860 FJRNHXWVEXEYPD-UHFFFAOYSA-N 423.460 5.629 0 30 HKAC CCc1cccc(CC)c1NC(=O)[C@H](Sc1ccc(Cl)cc1)c1ccccc1 3135207 UMUPAEJTYVGUMI-HSZRJFAPSA-N 409.982 6.937 0 30 HKAC COc1ccc(Br)c(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1 12369491 XSPYMMBTXMKFPD-UHFFFAOYSA-N 415.165 5.073 0 30 HKAC CC[C@@H](C)c1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc([C@H](C)CC)c2O)c1O 200299423 YVFVSMKGHIHIPM-RTBURBONSA-N 424.669 8.311 0 30 HKAC CC(=NOCc1c(Cl)cccc1Cl)c1cccc(N2Cc3ccccc3C2)c1 254531539 ROHKZLGVFRPRIG-UHFFFAOYSA-N 411.332 6.454 0 30 HKAC O=C(Nc1ccccc1Sc1nc2ccc(Cl)cc2s1)c1ccc(F)cc1 12340449 GADJONIWYVYSAJ-UHFFFAOYSA-N 414.914 6.492 0 30 HKAC Cn1c2ccc(Br)cc2c2cc(Br)cc(Br)c21 1039044 OYTZGVLKAKQIDR-UHFFFAOYSA-N 417.926 5.619 0 30 HKAC C1=C[C@H]2C[C@H]1C[C@@H]2COP(OC[C@H]1C[C@H]2C=C[C@H]1C2)OC[C@@H]1C[C@H]2C=C[C@H]1C2 606508162 GUFZRRVHTRKMNB-VNFOINCVSA-N 400.499 5.900 0 30 HKAC Clc1cccc(N2CCN(C3=Nc4ccccc4Oc4ccccc43)CC2)c1Cl 139667458 AIUDPOWSMMMGRY-UHFFFAOYSA-N 424.331 6.000 0 30 HKAC Cc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2cc(C(C)(C)C)sc12 4324043 KPWKKZJXWXXTLZ-UHFFFAOYSA-N 413.486 6.720 0 30 HKAC CSc1nn(-c2ccccc2)cc1-c1noc(-c2ccc(C(F)(F)F)cc2)n1 1039330 AZVUXZPQNZNOCS-UHFFFAOYSA-N 402.401 5.330 0 30 HKAC CC(C)CCCCCOC(=O)CCCCCCCC(=O)OCCCCCC(C)C 5440866 CYNJQGPDCDNZBL-UHFFFAOYSA-N 412.655 7.236 0 30 HKAC CCCCCCC(=O)N(CCCCCC)CCCNS(=O)(=O)c1ccc(C)cc1 32250116 NLCCAFRZRALFBR-UHFFFAOYSA-N 424.651 5.043 0 30 HKAC CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@H]1C[C@H]3O 122180971 RIVQQZVHIVNQFH-ZGFNZYJZSA-N 420.678 5.410 0 30 HKAC Cc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Oc1ccc(Cl)cc1Cl 1047922 DAMRKTJHSDKMCI-UHFFFAOYSA-N 415.198 5.863 0 30 HKAC CSCC(CSC)OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1048978 DWQGMSRQYODDFB-UHFFFAOYSA-N 406.356 5.208 0 30 HKAC CC(C)[C@@]1(P(Cc2ccccc2)[C@@]2(C(C)C)CCCC[C@H]2C)CCCC[C@@H]1C 205076646 MXMVKDBLUYKXRZ-NWQZKVGESA-N 400.631 8.878 0 30 HKAC COc1cc2c(cc1OC)[C@@H](C)N(C(=O)c1sc3ccccc3c1Cl)CC2 1032679 IJZDXJUOMZXEJQ-GFCCVEGCSA-N 401.915 5.331 0 30 HKAC COc1cc2c(cc1OC)C(c1ccccc1NC(=O)c1cccc(Cl)c1)=NCC2 1037252 SEURFVVCBBWXOU-UHFFFAOYSA-N 420.896 5.003 0 30 HKAC COCCCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1 3119819 AYUUWKUBKGRZCN-UHFFFAOYSA-N 409.599 5.880 0 30 HKAC Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c(C)c1C 4322383 KMMCDVCLOKMRMU-UHFFFAOYSA-N 415.489 5.410 0 30 HKAC CS(=O)(=O)c1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl 6019543 RRNFGIXWXHWJLE-UHFFFAOYSA-N 404.529 6.024 0 30 HKAC FC(F)(F)c1ccc2[nH]c(SCc3cc(Cl)cc4c3OCOC4)nc2c1 1040752 BQYYFPNXCZZFTJ-UHFFFAOYSA-N 400.809 5.394 0 30 HKAC Oc1nnc(-c2cccs2)cc1Cc1ccc(OCc2ccccc2)c(Cl)c1 1043149 KHYKYGPUUMIJMY-UHFFFAOYSA-N 408.910 5.734 0 30 HKAC CCCCCCCCCCCCCCCCCC[C@H](C)C[C@@H](C)C[C@@H](C)C(=O)O 111466612 CHPNWWIYWJBRKU-JIMJEQGWSA-N 410.727 9.411 0 30 HKAC Clc1cc(Cl)cc(OCc2ncc(-c3ccc4c(c3)OCCCO4)s2)c1 4394873 UYIHQRIBPDQJSU-UHFFFAOYSA-N 408.306 5.857 0 30 HKAC CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1=CC3=O)C(C)C 96346875 FETRPHZWIWWTGP-XTSZKSGMSA-N 424.669 7.044 0 30 HKAC CSc1nn(-c2ccccc2)cc1-c1noc(-c2ccc(Cl)cc2Cl)n1 3125790 NGVGHYVOZNFHGD-UHFFFAOYSA-N 403.294 5.618 0 30 HKAC CC(C)c1ccc(NC(=O)CSc2nc3c(Cl)cc(Cl)cc3s2)cc1 3126936 ZKEITTIYAUOMCT-UHFFFAOYSA-N 411.379 6.457 0 30 HKAC Cc1cc2nc(C=Cc3ccccc3)n(Cc3ccc(Cl)c(Cl)c3)c2cc1C 2265276928 VXDAOAYOQYEIAL-UHFFFAOYSA-N 407.344 7.179 0 30 HKAC O=C(CC=NOCc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1 263625618 KSLIHVZBHPNYQZ-UHFFFAOYSA-N 416.102 5.287 0 30 HKAC O=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1cc(Cl)cc(Cl)c1 2162899 FSDXJECZHCUWRJ-UHFFFAOYSA-N 409.290 5.340 0 30 HKAC CN(C(=O)c1ccccc1C(F)(F)F)c1ccc(Cl)cc1C(=O)c1ccccc1 12340456 SWWFYQMBUJZICU-UHFFFAOYSA-N 417.814 5.866 0 30 HKAC O=C(NCCSCc1c(F)cccc1Cl)Nc1cc(Cl)cc(Cl)c1 4324593 NOYGVWMCVHCATF-UHFFFAOYSA-N 407.725 5.841 0 30 HKAC Cc1cc(C(c2cc(C)c(C3CCCC3)cc2O)C(C)C)c(O)cc1C1CCCC1 38645118 HJWMYGHHFIQRCH-UHFFFAOYSA-N 406.610 7.818 0 30 HKAC Brc1ccc(N(c2ccc3ccccc3c2)c2cccc3ccccc23)cc1 148630903 WPEVURPEDNGPEH-UHFFFAOYSA-N 424.341 8.225 0 30 HKAC COc1ccc(CSCC(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1OC 1038870 OCBNZVNESRTMRG-UHFFFAOYSA-N 405.730 5.780 0 30 HKAC O=C(NCc1c(Cl)cccc1Sc1ccc(Cl)cc1)Nc1ccc(F)cc1 12340480 PVGPVDXYKKQDFT-UHFFFAOYSA-N 421.324 6.605 0 30 HKAC CCCCN(CCCC)c1ccc(-c2ccc(N(CCCC)CCCC)cc2)cc1 33640398 UMTSQNZXIBOLDF-UHFFFAOYSA-N 408.674 8.167 0 30 HKAC CSc1ccc(C(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)c2cccs2)cc1 1046247 TVBZFBVMFXVVBG-SFHVURJKSA-N 400.952 6.363 0 30 HKAC CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccncc1 196001918 UIMCSZIJWRJQSC-UHFFFAOYSA-M 412.162 5.584 0 30 HKAC CCOC(=O)c1cc(CC)sc1NC(=S)Nc1ccccc1C(F)(F)F 1042596 POVWPEVKWJGBLU-UHFFFAOYSA-N 402.463 5.315 0 30 HKAC C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 27520246 INBGSXNNRGWLJU-CNXJXGGASA-N 402.663 6.504 0 30 HKAC biogenic C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 96341617 BQMSKLCEWBSPPY-ZJLCGQLCSA-N 418.662 5.474 0 30 HKAC CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 136730884 LZHRRGGNNXYJOT-RYEROESMSA-N 402.663 6.360 0 30 HKAC CN(CCCN1c2ccccc2CCc2ccccc21)[S@](=N)(=O)c1ccccc1 1857779494 BGLDDLGXHNYDHC-LJAQVGFWSA-N 405.567 5.266 0 30 HKAC CN1c2ccccc2C(C)(C)[C@]12Oc1ccc3ccccc3c1N=C2c1ccccc1 2048912 BNSXMCUMDVXZHZ-NDEPHWFRSA-N 404.513 6.477 0 30 HKAC Fc1ccc(NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c(F)c1 1044705 XYMROPJJHZZILO-UHFFFAOYSA-N 415.431 5.783 0 30 HKAC CC(C)(C)C(=O)OCc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1 4390760 DLRSCSHRRWRXSS-UHFFFAOYSA-N 403.588 6.200 0 30 HKAC CC(C)CCCCCc1ccc2c(c1)Sc1cc(CCCCCC(C)C)ccc1N2 5138233 JPVMUULPJCDXNQ-UHFFFAOYSA-N 423.710 9.413 0 30 HKAC CCN1C(=C/C=C\C=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21 6247104 PCMCPHHEWAWVOE-UHFFFAOYSA-N 405.565 6.710 0 30 HKAC Cc1ccc(F)cc1NC(=O)N1CCN(C2c3ccccc3-c3ccccc32)CC1 20432063 KCWLGUGXYKTCOT-UHFFFAOYSA-N 401.485 5.054 0 30 HKAC CCCC[C@H](CC)COC(=O)CSCSCC(=O)OC[C@H](CC)CCCC 38634809 GISKORVDMBOCCX-KDURUIRLSA-N 420.681 5.930 0 30 HKAC Clc1cc2c(cc1Cl)Oc1cc(I)c(Cl)cc1O2 31476202 WOZNSSVRUHUPHZ-UHFFFAOYSA-N 413.425 6.149 0 30 HKAC CCCCCCCC/C=C\CCCCCCCC(=O)NCCCC[C@H](N)C(=O)O 111398461 QYANHRRURYBYLY-DYYZXQNHSA-N 410.643 5.722 0 30 HKAC CCCC[Sn](CCCC)(CCCC)c1c(F)ccnc1F 685939335 HZIDIPWMVMENDT-UHFFFAOYSA-N 404.133 5.416 0 30 HKAC CCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCCC 5514049 CZYWSKLOYGOGRT-UHFFFAOYSA-N 416.128 6.214 0 30 HKAC Oc1c(Cl)c(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)c(Cl)c1O 31561838 SPFVBVIRMDLUJI-UHFFFAOYSA-N 406.907 6.609 0 30 HKAC