smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccnc4)cc3)nc2c1 1154220 UDTWSEQZSHGIOQ-UHFFFAOYSA-N 416.506 5.140 0 50 HKAA O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc2c(c1)OCCO2 1206947 AMGJKMAFTRVZJS-UHFFFAOYSA-N 406.825 5.172 0 50 HKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1 2870729 FUVVLAFWQWMMDK-UHFFFAOYSA-N 404.491 5.298 0 50 HKAA COc1ccccc1CNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C)c1 2974723 PWOOCDNXXVFSJR-UHFFFAOYSA-N 420.516 6.017 0 50 HKAA aggregator Oc1ccc2ccccc2c1C(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12 4280859 LQWQJJSAUKFOOO-UHFFFAOYSA-N 410.900 7.238 0 50 HKAA CCOc1cc(/C=C/c2cc(C(F)(F)F)nc(O)n2)ccc1OCc1ccccc1 4558116 YZYZAGWYPOJNOF-CSKARUKUSA-N 416.399 5.349 0 50 HKAA COc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)c1 5034865 MXVWECJUFOZKPP-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCC[C@H](NC(=S)Nc1ccc(OC)cc1OC)C12CC3CC(CC(C3)C1)C2 5041289 UPSGMDQALGWRTK-RWENRRORSA-N 402.604 5.375 0 50 HKAA Cc1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl 19885424 BSOPSIUARDOVBU-UHFFFAOYSA-N 404.941 5.196 0 50 HKAA Fc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1 23337396 NXEZLRVOZPTHCO-RUZDIDTESA-N 423.495 5.035 0 50 HKAA Cc1c[nH]c(CN(C)Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)n1 23338915 RRDSOBWWAVVYPA-UHFFFAOYSA-N 409.534 5.020 0 50 HKAA COCO[C@H]1[C@@H](OCOCc2ccccc2)C(C)(C)CC/C=C2/CC[C@H]1C2(C)C 34495988 ULISZHPHYMABTQ-ZZIPDSEYSA-N 402.575 5.718 0 50 HKAA C=C[C@](C)(C[C@@H](OC)[C@]1(C)C2=C(CCC2=O)CC[C@H]1C)C1(CC)SCCS1 43762235 LFUFKPBVQLLBQR-JCXROGDPSA-N 408.673 6.266 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3ccc(C(F)(F)F)cc3)c(C)o2)c(OC)c1 55343176 KADWDPZVYRXRQT-UHFFFAOYSA-N 420.431 5.318 0 50 HKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@H](c1cccnc1Cl)CC(=O)O2 253399001 CNKBJGKDWMHRAD-KRWDZBQOSA-N 417.848 5.258 0 50 HKAA biogenic C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@H]2OC(=O)CCc1ccccc1 253595981 LQWSQQKTZLDGME-CXVLRBCMSA-N 404.550 5.793 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]12C 257348644 HPFCPAKTUUKKCP-KFUBSYSESA-N 416.690 7.809 0 50 HKAA 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)CCCO)[C@@]2(C)CC[C@@H](O)C[C@@H]12 1775953601 DQBAHTQWQZRMFH-JHQPBLFNSA-N 406.651 5.022 0 50 HKAA Fc1cccc(OCc2noc(-c3[nH]c4ccc(Br)cc4c3Cl)n2)c1 1775987012 SUROATJTEWNVOD-UHFFFAOYSA-N 422.641 5.352 0 50 HKAA CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)NS(=O)(=O)c1c(C)c(C)cc(C)c1C 1875332790 KMBLQJNBNAVJRN-ITGJCUMNSA-N 419.631 5.358 0 50 HKAA CCN(Cc1coc(-c2ccccc2C(F)(F)F)n1)[C@H](C)[C@H](O)c1ccccc1 2325870148 LIOQTMDNCPQDDE-QRWLVFNGSA-N 404.432 5.304 0 50 HKAA CC(=O)c1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1074089 DCVYCGSOTYPGPE-UHFFFAOYSA-N 410.429 5.085 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3ccccc3N2C(C)=O)cc1 1076425 WJIXKUPLKPVOTJ-DEOSSOPVSA-N 404.897 5.967 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1cccc(Cl)c1Cl 1155337 XWSWDGSPOIZIKQ-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA CC(=O)c1c(C)cc(C)c(CSc2nnnn2-c2cccc3ccccc23)c1C 1158446 IYLMDHJAWQFZPM-UHFFFAOYSA-N 402.523 5.236 0 50 HKAA CC(C)(C)c1ccc(/N=c2\scc(-c3ccccc3)n2C(=O)c2cccs2)cc1 2532367 TUZJHBUKOVAPOQ-BZZOAKBMSA-N 418.587 6.497 0 50 HKAA Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c(C)c1 2841575 SGMYIQQCYISDOG-UHFFFAOYSA-N 414.530 6.356 0 50 HKAA COc1ccc2cc(-c3nn(-c4ccccc4)cc3CNCc3ccccc3)ccc2c1 5014095 UFXQOHMLHSYFGA-UHFFFAOYSA-N 419.528 5.991 0 50 HKAA CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@]2(C)CC1 5650717 GLUPBNAYNWZRSJ-DXIGCKPVSA-N 400.559 5.370 0 50 HKAA COc1ccc2[nH]c(CN[C@@H](C)c3cnn(-c4cccc5ccccc45)c3C)c(C)c2c1 12597660 IRJIGUXICMHCSM-SFHVURJKSA-N 424.548 5.983 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 13650963 RZFHLOLGZPDCHJ-AIEICBQISA-N 424.669 8.601 0 50 HKAA biogenic,in-vitro N=c1n(CC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2n1Cc1ccccc1 19855199 OCBHCDWERWZOBH-UHFFFAOYSA-N 417.512 5.520 0 50 HKAA CCc1cccc(NC(=O)C[C@@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1CC 25560668 KSFUJBAZENRNJD-SFHVURJKSA-N 422.472 5.272 0 50 HKAA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1 55549849 ACHMGWNIZPALEQ-SFHVURJKSA-N 417.557 5.067 0 50 HKAA aggregator CC(C)CCCCCCOC(=O)[C@H]1CCCC[C@H]1C(=O)OCCCCCCC(C)C 85221284 HORIEOQXBKUKGQ-PSWAGMNNSA-N 424.666 7.092 0 50 HKAA C[Si](C)(C)[C@H]1C=C(CCC2=C[C@@H]([Si](C)(C)C)c3ccccc32)c2ccccc21 169838997 SFGZUGXRFRYLEU-WMPKNSHKSA-N 402.730 7.883 0 50 HKAA Cc1c(Br)cc2cnn(COCC[Si](C)(C)C)c2c1Br 514250948 XUGKFCOKYIOFNE-UHFFFAOYSA-N 420.221 5.182 0 50 HKAA CC[C@@H](C)Cc1nc(-c2ccc3ccc(OC)cc3c2)n(-c2ccc3nccnc3c2)n1 1875348374 ORJRZPUXCJVATN-QGZVFWFLSA-N 423.520 5.628 0 50 HKAA Cc1ccc(SCCC(=O)N[C@H](C(=O)O)c2ccc(Cl)cc2Cl)cc1C 2325852155 UULOVKAPQANNAQ-SFHVURJKSA-N 412.338 5.035 0 50 HKAA O[C@H](COc1ccccc1Cl)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 624286 UBWGHMGWAIGKMP-HNNXBMFYSA-N 420.723 6.195 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2ccccc2)C1 722324 VZAJPEDOXGTJOH-MRXNPFEDSA-N 404.535 5.306 0 50 HKAA O=C(Nc1c(C(=O)Nc2ccccc2Cl)cnn1-c1ccccc1)c1cccs1 751931 RIXJXLSTHUHDDS-UHFFFAOYSA-N 422.897 5.092 0 50 HKAA O=C(Sc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21 912714 HKFPTRKINQBLJC-UHFFFAOYSA-N 403.488 6.252 0 50 HKAA aggregator CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 995656 LBORYVNCBSOWIF-UHFFFAOYSA-N 400.865 6.010 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1Cl 1185884 GPBYNLVWLFVMDL-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@H](C)C3)c1 1212370 VGOCDVQAZXYWGQ-HNNXBMFYSA-N 422.525 5.825 0 50 HKAA Brc1ccc(N(c2ccccc2)c2ccc(Br)cc2)cc1 2528023 KIGVOJUDEQXKII-UHFFFAOYSA-N 403.117 6.681 0 50 HKAA in-vitro Cc1cc2nc(-c3cccc(NC(=O)c4cc(Cl)ccc4Cl)c3)oc2cc1C 2869663 HENPLHNEHBFBAL-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA Cc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)c(Cl)c1 2891162 RNWDPCLYNHFTPE-UHFFFAOYSA-N 409.917 5.674 0 50 HKAA O=c1[nH]c(-c2cccc(OCc3ccccc3Cl)c2)nc2sc3c(c12)CCCC3 2984890 COEFYVMMEDUFCH-UHFFFAOYSA-N 422.937 5.763 0 50 HKAA Clc1ccc(C2=NN3[C@H](c4ccc5c(c4)OCO5)Oc4ccccc4[C@H]3C2)cc1 4438538 ALAGMANZMPMQEH-XXBNENTESA-N 404.853 5.311 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NO[C@@H](c2ccccc2)C1 9334092 WJMACHCZLWAEOZ-OAQYLSRUSA-N 400.865 5.714 0 50 HKAA CSc1ccc(C(=O)NC[C@@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1 12190648 QDQUABRCGCVMHN-FQEVSTJZSA-N 417.530 5.012 0 50 HKAA O=C(Nc1ccc(-c2cscn2)cc1)[C@H]1CCCN(C/C=C/c2ccccc2)C1 12314132 BFINPUGSFIYCAF-VPVJOJIASA-N 403.551 5.174 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cc1 20603183 KVLIOMYMVQPXJO-UHFFFAOYSA-N 411.427 6.296 0 50 HKAA O=c1c(CN2CCN(c3ccc(Cl)cc3)CC2)coc2c(Cl)cc(Cl)cc12 55292335 MBIPSOIFAHBJAP-UHFFFAOYSA-N 423.727 5.075 0 50 HKAA CCC(=O)N(CC[C@]1(c2ccccc2)C[C@@H](C)N(C)C[C@H]1C)Cc1ccc(OC)cc1 248106010 FWOQAZJKWCARFG-LOYIFYEOSA-N 422.613 5.122 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4C[C@H](O)[C@]32C)O[C@]12CC[C@@H](C)CO2 257350721 ZOOSXBKBOJXIDR-BSTDIEEGSA-N 416.646 5.794 0 50 HKAA CC(C)c1noc(C2CCN(C(=O)c3ccc(CSc4ccccc4)o3)CC2)n1 1506403242 XCDPNTDTJBHUQF-UHFFFAOYSA-N 411.527 5.098 0 50 HKAA O=C(Nc1ccccc1)[C@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)c1ccccc1 1875256314 HMAQMYJJQCVEDQ-OAQYLSRUSA-N 403.482 5.688 0 50 HKAA Cc1cc(Oc2ccccn2)ccc1NC(=O)[C@@H](c1ccccc1)c1ccccc1C 1875335764 GGMRAMMQXVKGTD-SANMLTNESA-N 408.501 6.261 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)NC1CCN(Cc2ccccc2C)CC1 2325862692 DCXWQMPSZOLDQO-UHFFFAOYSA-N 404.554 5.478 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 634642 KHGACHQGJRNIGI-UHFFFAOYSA-N 422.000 5.523 0 50 HKAA O=C(Nc1ccc(F)c(Cl)c1)Oc1ccc(Br)cc1Br 641560 UANNOKUDHSVWHX-UHFFFAOYSA-N 423.463 5.615 0 50 HKAA O=C(CCCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 754596 CSGFMGPIJIRIIY-UHFFFAOYSA-N 418.337 5.472 0 50 HKAA O=C(Nc1ccc(Br)cc1)c1ccc(CSC2=NCCS2)cc1 1113414 IYXRFWIHIGWBED-UHFFFAOYSA-N 407.358 5.037 0 50 HKAA aggregator C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1F 1145203 XWUAROBKMINFIT-MRVPVSSYSA-N 407.066 5.301 0 50 HKAA Cc1ccc(NC(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2853806 LGYPFZNTUVGQHG-UHFFFAOYSA-N 419.864 5.439 0 50 HKAA CCOc1ccc(NC(=S)N(Cc2ccc(Cl)cc2)Cc2ccco2)cc1 2886143 GSDPWYVVVAWAJZ-UHFFFAOYSA-N 400.931 5.731 0 50 HKAA Cc1ccc(NC(=O)COc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1Cl 4541995 WJPFQGLVHHMXEA-UHFFFAOYSA-N 413.515 6.280 0 50 HKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 4652202 CVEWHOBPQRANRF-QJWSLKCCSA-N 413.546 5.888 0 50 HKAA aggregator CC(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1 4741154 MWCNTAKAGXRMKX-UHFFFAOYSA-N 419.912 6.024 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1c(F)cccc1F)C2 14884491 HMLMUQFWZUJVDT-UHFFFAOYSA-N 424.472 5.342 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC([C@@H](O)c4cccs4)CC3)c(C)o2)cc1 14963424 OQIDMORKFLXVPP-JOCHJYFZSA-N 412.555 5.056 0 50 HKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc21 20604557 REJQDKXJJMTYKL-UHFFFAOYSA-N 423.460 5.182 0 50 HKAA CC(=O)N1CCOc2c(cc(-c3cccs3)cc2O[C@@H]2CCc3ccccc32)C1 23191376 XRWVHRMDZFCYTG-OAQYLSRUSA-N 405.519 5.222 0 50 HKAA C[C@H](CCOC(=O)C1CCC(C(=O)OCC[C@H](C)CC(C)(C)C)CC1)CC(C)(C)C 263618896 WAZDXGJKJAFKFP-FDRBHKFBSA-N 424.666 6.804 0 50 HKAA in-vitro Cc1cccc2nc(N3CC[C@@H](C)[C@@H]3CNC(=O)CC(C)(C)C3CCCCC3)oc12 1875336452 DWJQUHDAQXQIHJ-UTKZUKDTSA-N 411.590 5.464 0 50 HKAA CCC[C@H](C)Cc1nc(-c2ccc(N3CCCCC3)cc2)nn1[C@@H](C)C(F)(F)F 1875347920 WFEJZIIXUYENGI-IRXDYDNUSA-N 408.512 6.037 0 50 HKAA Cc1cc(COC(=O)Cc2cc3c(ccc4ccccc43)o2)nc(-c2ccccc2)n1 2325852711 PKEMYWCOGBQXHD-UHFFFAOYSA-N 408.457 5.637 0 50 HKAA COc1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(OC)cc2)cc1 2357003034 LMEQXULLLIXQFQ-UHFFFAOYSA-N 422.488 5.295 0 50 HKAA Cc1cccc(Oc2coc3cc(OCC(=O)OC4CCCCC4)ccc3c2=O)c1 710142 AKZXAPLNLPAANT-UHFFFAOYSA-N 408.450 5.148 0 50 HKAA biogenic C[C@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(Cl)cc4)c23)C1 952378 DXXAGTXHKDMLAE-NSHDSACASA-N 403.960 5.200 0 50 HKAA O=C(COc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc(F)cc1 993056 LNXHOISZQFZFQF-UHFFFAOYSA-N 418.251 5.647 0 50 HKAA FC(F)Sc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1 1058165 NCAAIIYKIXFAED-UHFFFAOYSA-N 418.856 5.363 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3c(F)cccc3Cl)cc12 1797687 NMQFUYXCBYYQMW-UHFFFAOYSA-N 424.855 6.648 0 50 HKAA biogenic COc1cccc(C(=O)Sc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 1825507 ASGAECNWNOYCQW-UHFFFAOYSA-N 406.894 5.891 0 50 HKAA Cc1ccc(CNC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 2982247 DRUXYWQOLUXBMH-UHFFFAOYSA-N 412.577 5.380 0 50 HKAA O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1cccc(Cl)c1 2997411 AKWAWADYNHUAHU-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA CCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2OC)cc1 3105461 BYFDYXCZMLSHPK-UHFFFAOYSA-N 418.518 6.013 0 50 HKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)c1 6248510 GSYJLKIGIRYEBM-FYYLOGMGSA-N 408.860 5.730 0 50 HKAA CCCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1csc(C)c1 6400384 KWVWCHXLWNYLFL-UHFFFAOYSA-N 412.609 6.141 0 50 HKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1 12132693 PUDAQMHSFSDNFG-OAQYLSRUSA-N 405.567 5.131 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2cccc(Cl)c2Cl)c1C 13331423 KFDQEWUEWYSAIH-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA c1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(-c3ccccc3)cc2)cc1 13509862 JEGSTYQJOBBYIE-IXCJQBJRSA-N 402.497 6.596 0 50 HKAA c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 66055267 XHPBZHOZZVRDHL-UHFFFAOYSA-N 412.536 8.567 0 50 HKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 245380233 UPXNRWNCUDFBCR-QPPBQGQZSA-N 418.880 5.101 0 50 HKAA C/C=C(/CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 1501007360 OSELKOCHBMDKEJ-GRHHUYOLSA-N 412.702 7.945 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)cc1C 650825 VDSJLQYVWHUZBO-UHFFFAOYSA-N 416.447 5.048 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc(F)cc1 865373 XWWPLHFXANRWDC-UHFFFAOYSA-N 411.230 5.649 0 50 HKAA CCOc1ccc(-c2cc(OC(=O)c3cccs3)c3c(C)oc(C)c3c(=O)c2)cc1 1106335 HJKRKRCFUVJVPN-UHFFFAOYSA-N 420.486 5.756 0 50 HKAA biogenic O=C(Nc1ccc(-c2noc(-c3ccco3)n2)cc1)c1cccc(Br)c1 1138760 DPAXXPMLRZMIFL-UHFFFAOYSA-N 410.227 5.011 0 50 HKAA Cc1cc2c(cc1C)N(CC(=O)c1ccccc1)C(C)(C)c1ssc(=S)c1-2 2229767 LNBJJRVQEZWTFD-UHFFFAOYSA-N 411.617 6.761 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(Br)cc2)n1-c1ccccc1 2252384 ARLAQWZVDQGUOY-UHFFFAOYSA-N 423.335 5.441 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)c1 2988992 DZLLNCGTMIMSOF-UHFFFAOYSA-N 402.494 5.679 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@@H](C(=O)c2cccs2)C1 12299212 PWWPKDHNQIGAMG-OAHLLOKOSA-N 400.931 5.460 0 50 HKAA Clc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245377356 JYEFPAIQNHCQBF-XLIONFOSSA-N 401.318 6.297 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1cccs1 1857798454 HOBPVWAGLWZJQY-IAGOWNOFSA-N 405.450 5.607 0 50 HKAA Cc1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)c(C)cc1Br 1875319306 WVCXVFZHGDOQIQ-UHFFFAOYSA-N 410.116 5.140 0 50 HKAA O=C(CSCC(=O)N1c2ccccc2Sc2ccccc21)Nc1ccccc1 686725 XNPNTHDNSXZGIW-UHFFFAOYSA-N 406.532 5.188 0 50 HKAA COc1ccc(C(=O)C[C@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1213522 PKCYOUNAGCEAQK-RUZDIDTESA-N 422.546 5.607 0 50 HKAA CCc1ccc(O[P@@](C)(=O)Nc2ccc(I)cc2)cc1 1234461 RSVKGZVVKSLXBQ-HXUWFJFHSA-N 401.184 5.167 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1)c1ccccc1Cl 1948831 XDALOCAIVFZTCF-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA Cc1cccc(-c2cc(C(=O)NCc3ccco3)c3cc(Br)ccc3n2)c1 2730268 SQCBCAMZXKATGQ-UHFFFAOYSA-N 421.294 5.496 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 2979966 VGWAFCUVJKDQAZ-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cc2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)n2n1 8590380 YYLYRLBQTRMGQZ-UHFFFAOYSA-N 417.818 5.956 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2nc(C)cs2)c(F)c1 12193362 MVIRQXGWEHRUQG-UHFFFAOYSA-N 422.529 5.084 0 50 HKAA COc1ccc(Br)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 13284537 QFUSDCKWHIYOHD-UHFFFAOYSA-N 405.295 6.182 0 50 HKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4cccs4)nc32)c1C 20605595 VDHAWYKKDFPSFD-UHFFFAOYSA-N 415.490 5.726 0 50 HKAA C[C@H](NC(=O)OC[C@]1(C)C2=C(CC[C@H]1C)CCC21SCCS1)c1ccccc1 43762403 OTPRDMIDMOUNFB-JLHGSKIFSA-N 417.640 6.177 0 50 HKAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN1CCC(F)(F)CC1 72427250 JJANTIMSLYZROO-UHFFFAOYSA-N 403.423 5.357 0 50 HKAA CCC1CCC(N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1 222295207 LANQXGAQEFRPBG-KQNYYWFRSA-N 400.050 7.125 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(F)c3)cc12 623931 IVSPLSLJGFJLAM-UHFFFAOYSA-N 407.235 5.399 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1ccccc1Cl)N(c1ccc(C)cc1)C(=O)C2 630670 ACCOSPAJIRPKGH-XMMPIXPASA-N 407.897 5.344 0 50 HKAA COc1ccc(C)cc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 951427 RZSVVIJYBKNJJR-UHFFFAOYSA-N 406.320 5.081 0 50 HKAA COc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(-c3ccccc3)s2)cc1 977172 AMPKZHYISGNRMU-UHFFFAOYSA-N 400.503 6.046 0 50 HKAA COC(=O)c1ccccc1NCn1nc(-c2ccc(Cl)cc2Cl)oc1=S 1061611 HKJCPMHGQOINRP-UHFFFAOYSA-N 410.282 5.036 0 50 HKAA CCCn1c2ccccc2c2nnc(SCCC(=O)Nc3ccc(C)c(C)c3)nc21 1078474 GWCABIKMCPSKAB-UHFFFAOYSA-N 419.554 5.127 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 1156813 RXNXOADNMBQZMV-UHFFFAOYSA-N 410.832 5.613 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)COc4ccccc4C)c3C)oc2cc1C 1173114 UGAVKXBONJQNBS-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(OC)cc4)c3)nc2c1 1206199 JQPJIAULVKORGF-UHFFFAOYSA-N 416.477 5.392 0 50 HKAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cc(Cl)ccc1Cl 1208313 QEMDMBSPAWHKJS-UHFFFAOYSA-N 401.228 5.119 0 50 HKAA CCOP(=O)(OCC)[C@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 2686403 NOFKAGPTBQZIGO-LBPRGKRZSA-N 423.060 5.032 0 50 HKAA Cc1cc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)ccc1Br 2828291 KJHQWPHCPITANQ-FQEVSTJZSA-N 412.352 6.230 0 50 HKAA C[C@H](NC(=O)c1ccccc1NC(=O)CSCc1ccccc1)c1ccccc1 2838308 NJTKCWCRLHNTIP-SFHVURJKSA-N 404.535 5.050 0 50 HKAA COC(=O)c1c(NC(=S)Nc2cc(C(C)(C)C)ccc2OC)sc(C)c1C 2858128 MFWZEPPHFNQWBJ-UHFFFAOYSA-N 406.573 5.267 0 50 HKAA CCCC(=O)Nc1cc(-c2nnc(OC)c3ccccc23)ccc1N1CCCCC1 4168400 KODQHCBJULSTOL-UHFFFAOYSA-N 404.514 5.034 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(C)cc1 5980028 DQEIZYSCEMQXKB-UHFFFAOYSA-N 410.564 5.387 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1 6048147 GWLICBRYZOINPN-UKILVPOCSA-N 400.478 5.336 0 50 HKAA COc1cccc(NC(=O)CCC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)c1 11840159 HOCGUJJGPHAMGP-UHFFFAOYSA-N 415.921 5.011 0 50 HKAA CSc1ccc2cc(CN[C@H]3CCOC3)c(OCc3ccccc3Cl)nc2c1 12217509 LBUMBEZGIIYPBD-SFHVURJKSA-N 414.958 5.068 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2nc3c(s2)CCCC3)C1 12385656 LAHAYAHUVYCZGW-KRWDZBQOSA-N 415.578 5.100 0 50 HKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Cl)O2 25582890 YOYDGAKQGHRCNZ-ISKFKSNPSA-N 404.897 5.981 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1 72117621 HQPXYOLPKTXNMW-UHFFFAOYSA-N 422.920 5.426 0 50 HKAA COc1ccc2cc(-c3n[nH]cc3CN3CCCC[C@@H]3c3nccs3)ccc2c1 76871616 FCVFFOAJPNHQFI-OAQYLSRUSA-N 404.539 5.422 0 50 HKAA CCOC(=O)/C(C)=C/[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C 136598302 QOCQMJHAWNNWAV-WTYVIMSDSA-N 409.526 5.299 0 50 HKAA in-vitro CN(C(=O)Cc1cc2ccccc2[nH]c1=O)[C@@H](c1ccc(Cl)cc1)C1CCCC1 225610102 IJVRFGBKAAPZRO-HSZRJFAPSA-N 408.929 5.114 0 50 HKAA CCc1c(C(F)(F)F)noc1NC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl 408517020 QHIUXBZGCBUJEI-UHFFFAOYSA-N 423.005 5.517 0 50 HKAA Cc1ccccc1CC[C@H](c1ccccc1)c1nnc(-c2cc(-c3ccccc3)on2)o1 1875336391 ZAEZTZROOGXHMA-HSZRJFAPSA-N 421.500 6.465 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 882119 JESNPGNWQVSIQT-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC 1073945 VTZLFXDMRKITBP-HNNXBMFYSA-N 418.518 5.472 0 50 HKAA CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccc(C)c1 1077035 HWTBSROOUWELQN-UHFFFAOYSA-N 420.460 5.023 0 50 HKAA COc1ccc(C(=O)N[C@@H](Nc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 2066229 IXQJAEBEGFUYRA-LJQANCHMSA-N 423.727 5.387 0 50 HKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1cccc(C(F)(F)F)c1 2142476 UGFKIOYHQOAMLF-UHFFFAOYSA-N 408.601 6.041 0 50 HKAA CC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccccc1F 2238404 JHICNUWQEJPSDV-IZZNHLLZSA-N 411.561 5.646 0 50 HKAA O=C(Nc1cccc(F)c1)c1cc(-c2cccc(Br)c2)nc2ccccc12 2734398 CVRZDQLBRCISFH-UHFFFAOYSA-N 421.269 6.056 0 50 HKAA O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc(Cl)ccc1Cl 2739060 SKCPTOLWTAJXMY-UHFFFAOYSA-N 420.361 5.494 0 50 HKAA O=C(Nc1cccc(NC(=O)c2cccc3ccccc23)c1)c1cccc(Cl)c1 2934449 ZEVCUAZHQMPTAQ-UHFFFAOYSA-N 400.865 5.998 0 50 HKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3o2)c1 4819438 PTRFHQRFIZWGOQ-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)CCC(F)(F)F)C1 12585341 MQNYITBPSACLOM-KRWDZBQOSA-N 405.416 5.243 0 50 HKAA O=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccccc1Br 13746049 WXEIJKLIWKNSLG-UHFFFAOYSA-N 409.327 5.793 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2cccc3cccnc23)C1 15074208 KUFZFHSGGGFUBB-IBGZPJMESA-N 405.517 5.313 0 50 HKAA O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 19798678 GLWMYAMOGJXLCO-UHFFFAOYSA-N 404.941 5.008 0 50 HKAA COc1ccc(-n2cc(/C=C/C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)n2)cc1 43761414 MJCVRDCYWWRTJW-CXUHLZMHSA-N 414.892 6.097 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccccc3C)cc2)n1 72117494 LUOZBURNMCQFHE-UHFFFAOYSA-N 402.502 5.081 0 50 HKAA CC(C)n1cc(CCCC(=O)NCCCc2nc3ccccc3[nH]2)c2ccccc21 951726922 QRZOMYXIEWYMJC-UHFFFAOYSA-N 402.542 5.170 0 50 HKAA O=C(OCC1c2ccccc2-c2ccccc21)N1CCC[C@@]2(C(=O)O)CCCC[C@H]12 1772797678 PHRLWMGDAIBKJD-DHLKQENFSA-N 405.494 5.045 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c(C)c1 625844 JKPZQMQRYMYROM-UHFFFAOYSA-N 414.534 5.282 0 50 HKAA c1cc(CSc2nc3ccccc3[nH]2)nc(CSc2nc3ccccc3[nH]2)c1 632400 TYMDRIURLRAWCF-UHFFFAOYSA-N 403.536 5.419 0 50 HKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=S)NC(C)=O 835768 GXMOXPNICBHAPX-UHFFFAOYSA-N 424.547 5.092 0 50 HKAA Cc1cc2c(o1)-c1c(oc3c(Br)cc(Br)cc13)CC[C@@H]2C 854339 KWNMJZXADQGJJR-QMMMGPOBSA-N 410.105 6.576 0 50 HKAA biogenic O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(F)cc1 887606 RJMDDEPBMLUISJ-UHFFFAOYSA-N 416.481 5.076 0 50 HKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1Br 982744 GNIPZWSIVDYICT-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA O=C(Nc1c(F)cc(F)cc1Br)c1sc2ccccc2c1Cl 1056180 BKJHZAGESHXKQM-UHFFFAOYSA-N 402.647 5.848 0 50 HKAA CC(C)Oc1cccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1 1173529 TWOQFRQCDVPFOT-UHFFFAOYSA-N 407.857 5.583 0 50 HKAA Cc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3Cl)n2)cc1 2780119 NFOZQQXMSCJWRJ-UHFFFAOYSA-N 421.349 6.223 0 50 HKAA CCCCOc1cccc(-c2cc(C(=O)NCCN(CC)CC)c3ccccc3n2)c1 2794847 GLKBUWKGRAVRRO-UHFFFAOYSA-N 419.569 5.152 0 50 HKAA Cc1c(C)n(C(=O)CSc2nn(-c3ccccc3)c(=S)s2)c2ccccc12 4603694 FFJUNTOXVKQITH-UHFFFAOYSA-N 411.577 5.667 0 50 HKAA Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)N3NC=NC3=N1)[C@@H](c1ccccc1)O2 5738166 FSAOZVHTZNUKHR-XZOQPEGZSA-N 412.880 5.144 0 50 HKAA CCC(CC)C(=O)N(Cc1ccc(OC)c(OCc2cccs2)c1)C1CCCC1 14972502 PZPCSNQKNARHEM-UHFFFAOYSA-N 415.599 6.043 0 50 HKAA Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccccc4F)oc3C)c2)n1 14974566 LBMFHOLBXITDDV-UHFFFAOYSA-N 404.489 5.224 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1Cl 16194507 PLWJBNFJODMSJS-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1)C(Cl)=C(Cl)Cl 22339133 BXSQLUIEEBKEIP-FPMFFAJLSA-N 402.705 5.025 0 50 HKAA ClC1(c2ccccc2)c2ccccc2C(Cl)(c2ccccc2)c2ccccc21 71782915 LIFMZDYQTYUXEE-UHFFFAOYSA-N 401.336 7.061 0 50 HKAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@]4(C)C3=O)cc2)c1 101329656 XOJMJVWDKKIYTI-IRJVVCLUSA-N 401.506 5.612 0 50 HKAA CCCN1c2ccccc2N=C2C[C@@H](c3ccccc3)CC(O)=C2[C@H]1c1cccs1 229880318 KXPFBRPOPPZJDL-NIYFSFCBSA-N 414.574 7.182 0 50 HKAA COc1ccc([C@@H](C(C)C)N2CC(O)=C(c3nc4ccccc4s3)C2=N)cc1OC 252571317 XTEIXOORPUCIFW-OAQYLSRUSA-N 423.538 5.273 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C 252695360 YSWDCQJTPYALJE-YBEUDHATSA-N 404.635 6.742 0 50 HKAA biogenic O=C(NCc1ccc(Cl)cc1)N1CCCCC[C@H]1c1ccc(C(F)(F)F)cc1 1875306296 ZRLNRBCVIMXCSE-IBGZPJMESA-N 410.867 6.186 0 50 HKAA O=C(c1ccc(Oc2ccccn2)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822783 OXZDNCJHHWYCNC-UHFFFAOYSA-N 408.885 5.211 0 50 HKAA O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1cc2ccccc2o1 1060741 DREWVAABJZOHES-UHFFFAOYSA-N 404.425 6.647 0 50 HKAA O=C(/C=C/c1ccco1)Nc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1 1140325 XIOMIHLTHCLDQO-ZHACJKMWSA-N 401.249 5.491 0 50 HKAA COc1ccccc1N[C@H]1C[C@H](C)N(C(=O)c2ccc(C)cc2)c2c(C)cccc21 1188135 RPRDVVMWEQBOFY-CVDCTZTESA-N 400.522 5.904 0 50 HKAA COc1ccc(C(=O)N2c3cc(C)ccc3[C@H](Nc3ccc(C)cc3)C[C@H]2C)cc1 1188662 ONHBSDZORMIISU-NTKDMRAZSA-N 400.522 5.904 0 50 HKAA Cc1cccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)c1 2082476 REYDHRSCVUVAGK-UHFFFAOYSA-N 406.407 6.481 0 50 HKAA COc1ccc(Br)c2c1-c1nc(NC(=O)c3cccc(C)c3)sc1C2 2829284 NARYBQNGMQIVFO-UHFFFAOYSA-N 415.312 5.046 0 50 HKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)COc4cc(C)ccc4C)cc3)o2)cc1 2850496 BVCXNDXOKJQOIA-UHFFFAOYSA-N 413.477 5.346 0 50 HKAA COc1ccc(C2=NN(c3nc(C)c(C(C)=O)s3)[C@@H](c3ccc(OC)cc3)C2)cc1 4477178 HKZSMVNTIZTYNH-OAQYLSRUSA-N 421.522 5.027 0 50 HKAA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccc(F)cc1 4703893 OZHDMHBSBVAYJD-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA S=C1NC(C23CC4CC(CC(C4)C2)C3)=C[C@H](c2ccc(Br)cc2)N1 4748390 DUEQTGZEMRCPSH-ANCGMVAHSA-N 403.389 5.068 0 50 HKAA O=C(CN(Cc1ccccc1)Cc1ccccc1)Nc1ccc2c3c(cccc13)CC2 4783833 FWRQXVSZLVQWOF-UHFFFAOYSA-N 406.529 5.579 0 50 HKAA CCOc1ccccc1-c1noc(CCC(=O)Nc2ccc(Cl)c(Cl)c2)n1 4834454 PTOOKKBREFAUPG-UHFFFAOYSA-N 406.269 5.013 0 50 HKAA O=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccc1Cl 4997126 GUSBREUWIJFYLJ-UHFFFAOYSA-N 409.290 5.340 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3nc(C(C)C)cs3)C2)c(C)c1 11769794 GUFWNGWVSJCNJZ-SFHVURJKSA-N 415.603 5.214 0 50 HKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1ccccc1)c1ccccn1 13227858 MXHHPIZIGHWCOS-XMMPIXPASA-N 416.417 6.543 0 50 HKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1 19743952 BJSLTLWVYJQZDT-AREMUKBSSA-N 413.496 5.413 0 50 HKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1 20616257 QMRCYTNEHKYNAT-UHFFFAOYSA-N 422.815 5.378 0 50 HKAA CCC[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576644 CYGFBDPINSJTHV-YADHBBJMSA-N 411.332 6.816 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1 39393401 RPVILROTAZORSL-OAHLLOKOSA-N 420.887 5.198 0 50 HKAA c1ccc(CN(Cc2ccccc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 67739246 JPALJJFAMOSJKO-HHHXNRCGSA-N 404.517 5.681 0 50 HKAA C[C@@H](CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(=O)O 95920575 SQTAVUCHOVVOFD-OBRBSRNPSA-N 414.630 6.662 0 50 HKAA in-vitro CCOc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 101114610 WSQCTQFTERXMRY-USXZWKKNSA-N 423.512 5.328 0 50 HKAA CC1(OC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N([O])C(C)(C)C1 104272581 RYKMVLVGEBMSNT-UHFFFAOYSA-N 418.598 5.901 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc(SC)nc1 169745212 IHXKWCSTEAWEQY-UHFFFAOYSA-N 414.247 5.860 0 50 HKAA CCCCC[C@@H]1[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)C[C@@]1(O)c1ccccc1 248195473 PDXVYZCYGBPUAD-GIFPIDKJSA-N 413.605 6.889 0 50 HKAA Cc1ccccc1[C@H]1CC(=O)c2c(nc3oc(-c4ccccc4Cl)cc3c2N)C1 253495859 TUSACLINLBNKCQ-CQSZACIVSA-N 402.881 5.952 0 50 HKAA CC(C)(C)c1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccccc3)OC4)n2)cc1 263616756 KJWVAIJHNTZSHD-OAQYLSRUSA-N 400.482 5.169 0 50 HKAA CC(C)(C)CC(C)(C)NS(=O)(=O)c1cc(Cl)c(Cl)cc1Br 1875302987 QBHWPTHMHZJUQT-UHFFFAOYSA-N 417.196 5.249 0 50 HKAA O=C1c2ccccc2N[C@H](c2nccc3cc(Cl)ccc23)N1CCc1cccs1 2325867269 PRMDHHGPQSHHKL-QFIPXVFZSA-N 419.937 5.759 0 50 HKAA COc1cc(NC(=O)c2ccccc2F)ccc1NC(=O)c1cc2ccccc2o1 908410 KTZWEMWLWVEZTN-UHFFFAOYSA-N 404.397 5.085 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@@H](C)C3)cc1 953699 OUQKVOCGGKNJEW-OAHLLOKOSA-N 420.534 5.386 0 50 HKAA O=C(Nc1ccc(C(=O)OCC(=O)c2cccc3ccccc23)cc1)c1ccccc1 992875 GILQKZUDTBDXFB-UHFFFAOYSA-N 409.441 5.132 0 50 HKAA Cc1cccc(NC(=O)Nc2nn(Cc3ccc(Cl)cc3)cc2Br)c1 999904 DMELGBUNYOANNU-UHFFFAOYSA-N 419.710 5.300 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1 1068721 ZSFOYWKSUDLPSP-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1ccc2nc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)sc2c1 1181785 IHHBEUNSZFMQGP-HXUWFJFHSA-N 406.532 5.777 0 50 HKAA O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1208012 ZWRCVECSRQXLGI-UHFFFAOYSA-N 417.292 5.342 0 50 HKAA Fc1ccc(-c2csc3ncnc(N4CCN(c5cccc(Cl)c5)CC4)c23)cc1 1823649 UZSIOIMFPODZHR-UHFFFAOYSA-N 424.932 5.477 0 50 HKAA CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2cc1OC(=O)C(C)(C)C 2083023 WQRMXNQIMULNIC-UHFFFAOYSA-N 421.518 5.892 0 50 HKAA biogenic COc1ccccc1OCc1cccc(-c2nc3c4c(C)c(C)sc4ncn3n2)c1 2808753 HZCVRZKSZHDPRP-UHFFFAOYSA-N 416.506 5.210 0 50 HKAA CC[C@@H](C(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C)c1ccccc1 2819319 NZCSTEPCKBUKCH-OAHLLOKOSA-N 411.617 6.982 0 50 HKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC3CCCC3)cc1)Nc1ccccc1-2 2977938 YPLOEAOYBBTCEX-NRFANRHFSA-N 420.538 5.475 0 50 HKAA Cc1ccc(NC(=O)/C=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1Cl 4542157 FIUGRULXLNDOFO-XYOKQWHBSA-N 412.316 6.533 0 50 HKAA C(=C/c1ccc2c(c1)OCO2)\C1=NN(c2ccccc2)[C@H](c2ccc3c(c2)OCO3)C1 4600048 SLFXGUYWPSUYAE-JLXBBBJOSA-N 412.445 5.165 0 50 HKAA O=C(c1ccccc1C(F)(F)F)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11662192 JJBZPTSKFUMTMM-QFIPXVFZSA-N 421.422 5.370 0 50 HKAA COc1cc(-c2ncc(C(F)(F)F)cc2Cl)cc2c1OCCN(C(C)C)C2 12099102 XVTHIBKUYFDVKU-UHFFFAOYSA-N 400.828 5.032 0 50 HKAA Cc1ccc([C@H](C)CCN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)o1 12583812 LASZKDIMBJJNAW-QGZVFWFLSA-N 423.582 5.556 0 50 HKAA CC(C)c1csc(CN2CCC[C@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)n1 12584602 CDWYDAWLSQTOKC-SFHVURJKSA-N 409.555 5.377 0 50 HKAA Cc1cccc(C)c1NC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 14960183 LHUPXNWSVOHVIE-DEOSSOPVSA-N 412.533 6.097 0 50 HKAA CCn1cc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cn1 20604789 DSWHFNGJMSRFMU-UHFFFAOYSA-N 419.838 5.344 0 50 HKAA CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 21728660 YYJQALYDDZZWSF-FNUULIOBSA-N 400.603 5.335 0 50 HKAA O=C(N[C@H](c1ccccc1)c1nccs1)c1cc2cccc(Br)c2o1 170621205 APYHEECOPGEKKP-MRXNPFEDSA-N 413.296 5.171 0 50 HKAA CO[C@@H]1CCC[C@@H]1c1nc(-c2ccccc2C(F)F)nn1-c1ccc2nc(C)[nH]c2c1 1875341287 NRRSWNFJTKJPJN-FXAWDEMLSA-N 423.467 5.339 0 50 HKAA C[C@@H](NCc1ccc(-c2cccc(Cl)c2)s1)c1nc(-c2cccs2)n[nH]1 2325878539 TXUJTBGERFZPRZ-GFCCVEGCSA-N 400.960 5.766 0 50 HKAA Cc1ccc(OCC(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c(C)c1 678469 UPXBLGFAZBGRNC-UHFFFAOYSA-N 417.745 5.156 0 50 HKAA CC(=O)Nc1ccc(-c2cc(-c3cccc(NC(C)=O)c3)nc(-c3ccccc3)n2)cc1 754919 SYLBQCPLXWVTJV-UHFFFAOYSA-N 422.488 5.394 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 1104445 DDVJOQFEXMJYGH-UHFFFAOYSA-N 412.536 5.202 0 50 HKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 1144669 ZBTWBWUXVJNELF-KRWDZBQOSA-N 413.521 6.069 0 50 HKAA Cc1ccc(C)c(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)c1 1179175 IPSWSGVDTBISGG-UHFFFAOYSA-N 410.543 5.675 0 50 HKAA CCOC(=O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)c1 1808641 WVJULKQCGBSUFZ-UHFFFAOYSA-N 403.869 5.871 0 50 HKAA CCCc1cc(C(=O)Nc2cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c2)cs1 2738273 FBKFYXZMXTXECF-UHFFFAOYSA-N 417.527 5.083 0 50 HKAA COc1ccccc1OCCCn1cc(C(=O)c2ccccc2F)c2ccccc21 2873027 BMQRVQMWRZNANL-UHFFFAOYSA-N 403.453 5.489 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1cccc3ccccc13)Nc1ccccc1-2 2911337 XPFGXHXDVKVDFE-OAQYLSRUSA-N 400.507 5.697 0 50 HKAA COc1cc(CNCC(C)C)c(Br)cc1OCc1ccccc1Cl 5013802 QXLCWCLEYBDBCY-UHFFFAOYSA-N 412.755 5.436 0 50 HKAA O=C(c1cncs1)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 12126929 AFXKVTGYHOTQOS-UHFFFAOYSA-N 412.580 5.411 0 50 HKAA COc1ccc(F)c(-c2nc(CN3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(C)o2)c1 12305930 OZZMVUSPVBIJRJ-JOCHJYFZSA-N 420.488 5.401 0 50 HKAA CSc1ccccc1NC(=O)N1CCC[C@@H](C(=O)c2cccc(OC(C)C)c2)C1 12718692 XSEFGBPHLSYTBP-GOSISDBHSA-N 412.555 5.323 0 50 HKAA O=C(/C=C/c1cccs1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 14957490 UEJNRFOVYCRHKX-VOTSOKGWSA-N 411.910 5.209 0 50 HKAA CC1=C(C)C[C@](CCCSc2ccccc2)(S(=O)(=O)c2ccccc2)CC1 39424381 ZURHMSZOTZBBLP-HSZRJFAPSA-N 400.609 6.292 0 50 HKAA Cc1ccc2c(c1)c1c(n2CCN(Cc2ccccc2)Cc2ccccc2)C(=O)CCC1 55065537 OHGLORUDWRVTKT-UHFFFAOYSA-N 422.572 6.171 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100720599 FIKXZGZYKWSBMH-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA Cc1cc(NC(=O)N[C@@H](c2cccs2)C(C)(C)CO)ccc1Oc1cccnc1 242273660 YETDDOYBHWEHBD-FQEVSTJZSA-N 411.527 5.125 0 50 HKAA O=C(O)c1cc(-c2cccc(Br)c2)nc2ccc(Br)cc12 672171 WAFMZMLZEJHETP-UHFFFAOYSA-N 407.061 5.125 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1cccnc1Cl 673631 INBUKGFEWXWCBP-UHFFFAOYSA-N 414.914 5.509 0 50 HKAA CCc1ccc2c(Cl)c(C(=O)Nc3nc4ccc(OC)cc4s3)sc2c1 689095 DVKWVEZJEFZEDZ-UHFFFAOYSA-N 402.928 5.988 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc4cccnc34)c3ccccc3n2)cc1 992949 IIDAZJBYUIWIRO-UHFFFAOYSA-N 405.457 5.711 0 50 HKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(C(C)=O)cc3)c2C)cc1 997065 SJOKFFQDWVNWEF-UHFFFAOYSA-N 410.473 5.674 0 50 HKAA Cc1cc(NC(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)no1 999970 XVIXASPWAQTCJY-UHFFFAOYSA-N 401.466 5.485 0 50 HKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1Cc1ccco1 1192166 YYVYQYJYIYDFEU-QHCPKHFHSA-N 419.481 5.046 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Br 1216236 DHYBWOYWRIYUAK-UHFFFAOYSA-N 422.628 5.772 0 50 HKAA CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)cc1 1768801 NWXGSHGXLYWTSI-UHFFFAOYSA-N 413.439 6.049 0 50 HKAA COc1ccccc1-c1coc2cc(OCc3ccc(F)cc3Cl)ccc2c1=O 1780845 YHSVAOAQBLYLQU-UHFFFAOYSA-N 410.828 5.840 0 50 HKAA biogenic O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc(-c2ccccc2)cc1 2844048 CYPSAVWPGJXLGQ-UHFFFAOYSA-N 401.318 5.787 0 50 HKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2cccc(OC)c2)s1 2978112 JITJIQMRTFANBE-CQSZACIVSA-N 412.515 5.283 0 50 HKAA Cc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)cc1NC(=O)O[C@H]1CCCC[C@@H]1C 4774875 VWJAMOYXRAVDFS-PZBISTMVSA-N 402.535 6.249 0 50 HKAA O=C(CCC1CCN(CCCC(F)(F)F)CC1)NCc1cccc(C(F)(F)F)c1 11814876 IRFJASZSEJMERD-UHFFFAOYSA-N 424.429 5.156 0 50 HKAA COc1ccc(OCc2nc3ccccc3n2CCCOc2ccc(Cl)cc2)cc1 12377778 YVVMNHUCUYELTJ-UHFFFAOYSA-N 422.912 5.746 0 50 HKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1c[nH]nc1-c1ccccc1 12442234 BFBMFHMYTFBDHA-QFIPXVFZSA-N 411.553 5.374 0 50 HKAA COc1cc2sc(NC(=O)c3cc(Cl)c(OC)c(Cl)c3)nc2cc1Cl 16361353 XUBRAGBMRRMNRR-UHFFFAOYSA-N 417.701 5.526 0 50 HKAA CCc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1 72436974 UDSLBSVNYVXSMB-UHFFFAOYSA-N 416.529 5.335 0 50 HKAA O[C@]1(c2ccccc2)CCCN(CCCOc2ccccc2)[C@@H]1Cc1ccccc1 96027089 WCRLWBVDNJNKFA-SXOMAYOGSA-N 401.550 5.050 0 50 HKAA C[P@](=O)(Nc1ccc(Br)cc1)O[C@H](c1ccccc1)C(F)(F)F 100293489 WSDJCLHEZVLDAJ-QKFKETGDSA-N 408.154 6.004 0 50 HKAA 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 257357768 PUGBZUWUTZUUCP-KANYBFAHSA-N 400.691 7.635 0 50 HKAA COc1cccc([C@@H](Nc2ccc(C(F)(F)F)cn2)c2cc(F)ccc2OC)c1 1875343700 RMOURGBQTOPTTB-HXUWFJFHSA-N 406.379 5.458 0 50 HKAA CC[C@@H](C(=O)N1C[C@@H](C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1 2325817646 JEJRNZFDSPIFCE-LJZFJNANSA-N 418.625 6.528 0 50 HKAA COc1ccc(C(=O)N2c3c(C)cccc3[C@H](Nc3ccccc3C)C[C@H]2C)cc1 756237 ZGVYBIDDKCVOJF-NTKDMRAZSA-N 400.522 5.904 0 50 HKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)CCc1ccccc1 959472 QWWBFNGPXMMAPH-UHFFFAOYSA-N 409.507 5.172 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3)c3ccccc3n2)cc1 1200413 WUAVNQWLQAFRAY-UHFFFAOYSA-N 404.416 5.831 0 50 HKAA CCOc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)cc(OCC)c1OCC 1211667 CAFGRLBOMMWTTL-UHFFFAOYSA-N 412.511 5.259 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c(C)c1 1216561 NWRFZVUSLNOCDP-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA aggregator C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 2267097 OEEQQHCEKJFCMD-FNZWTVRRSA-N 422.528 6.197 0 50 HKAA COc1ccc(-c2nc(=S)c3c(n2CCc2ccccc2)CC(C)(C)OC3)cc1 2384523 UGDCBOLXZVLSJW-UHFFFAOYSA-N 406.551 5.382 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3cccc4ccccc34)sc(C)c2C)cc1 2840487 JDIZJLQCMWDMQE-UHFFFAOYSA-N 414.530 6.331 0 50 HKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Cl)cc1F 2851165 ZMHUITDQOXLRHL-UHFFFAOYSA-N 407.828 6.017 0 50 HKAA O=C(Nc1ccc2c(c1)CCC2)c1cccc(COc2cccc(Br)c2)c1 2910498 OGWXASOLELJEBY-UHFFFAOYSA-N 422.322 5.769 0 50 HKAA C[C@H](NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2)c1ccccc1 2976832 ISQCGTPGYSSRRN-HNNXBMFYSA-N 408.523 5.353 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1 4655035 FGYKUFVNYVMTAM-WAZJVIJMSA-N 410.642 8.292 0 50 HKAA endogenous,in-man O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc2c(Br)cccc12 13847619 SCMJWYHYYUZJOB-UHFFFAOYSA-N 423.354 5.841 0 50 HKAA CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 13943206 PYAGZUSDCHKRLO-SZPZYZBQSA-N 417.505 5.049 0 50 HKAA O=C(c1ccco1)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 14994137 HYMDDRZCFUIVCH-HXUWFJFHSA-N 402.494 5.252 0 50 HKAA O=C(OCc1ccco1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1Cl 16115068 RVQBUXAFYCUCSB-UNOMPAQXSA-N 416.260 5.101 0 50 HKAA CCCCCC1CCC(C2CCC(c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1 59796842 HRTSRDFZYBCCMA-UHFFFAOYSA-N 424.619 9.292 0 50 HKAA Brc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 71791191 MYJLJYSALGARCM-UHFFFAOYSA-N 411.342 7.457 0 50 HKAA in-vitro CC(Cc1ccccc1)(C1=N[C@@H](c2ccccc2)CO1)C1=N[C@@H](c2ccccc2)CO1 205374288 ZTYRVDVKIHBGIV-DNQXCXABSA-N 410.517 5.575 0 50 HKAA C[C@H]1CC[C@]2(NC1)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 1849013403 KWVISVAMQJWJSZ-SPZGTFFFSA-N 413.646 5.287 0 50 HKAA biogenic CC(F)(F)c1ccc(C(=O)N=c2[nH]nc(-c3cc(Cl)cc(Cl)c3)s2)cc1 1875303856 QKXBXXWGEWXGTM-UHFFFAOYSA-N 414.264 5.298 0 50 HKAA CCCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1O[C@@H](C)C(=O)OCC 630470 GPBQTKDSISUOPC-HNNXBMFYSA-N 420.461 5.489 0 50 HKAA biogenic COc1ccc2c3c(c(=O)oc2c1OCc1ccccc1Br)CCCC3 1050242 CAUPRYWFIBKXMH-UHFFFAOYSA-N 415.283 5.022 0 50 HKAA CC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F 1158150 XJUMSEONBAMVST-QFIPXVFZSA-N 419.496 5.320 0 50 HKAA Cc1cccc(NC(=O)CCC(=O)OCC(=O)c2ccc(C3CCCCC3)cc2)c1 2762290 WDCKAHAVBBTAQC-UHFFFAOYSA-N 407.510 5.188 0 50 HKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C)C2 2826457 WZZCUQFLPHXKES-CYBMUJFWSA-N 408.523 5.587 0 50 HKAA Cc1c(NC(=O)c2cc(Cl)ccc2Cl)cccc1-c1nc2ccccc2s1 3002470 CQJPHNYGDPCMKP-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 4309612 BYSBDOAGQKDXSS-FYYLOGMGSA-N 409.316 6.544 0 50 HKAA O=C(CCSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CCCCC1 4872354 GMBLYGZTPXUPAL-UHFFFAOYSA-N 416.974 5.523 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)COc4ccc(OC)cc4)cc3)nc2c1 5658441 KAMKJEZUSZBIEQ-UHFFFAOYSA-N 402.450 5.083 0 50 HKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 9007985 XPDQSBOFUXFWEZ-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA O=C(c1cscn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 20998622 PVEQWPBHBGGSHZ-HXUWFJFHSA-N 411.889 5.205 0 50 HKAA CC(C)c1cc(C(C)C)c(-c2ccccc2P(C(C)(C)C)C(C)(C)C)c(C(C)C)c1 56961724 SACNIGZYDTUHKB-UHFFFAOYSA-N 424.653 9.428 0 50 HKAA in-vitro COC(=O)c1c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)sc2c1CCCC2 95912948 WVFDTFCCKCVWGQ-UHFFFAOYSA-N 411.520 5.090 0 50 HKAA in-vitro CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2Cl)cc1 248381169 SIHCEYRKVAWZGQ-UPVQGACJSA-N 404.897 5.981 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257349398 NWQBDOPDVUJEGJ-BNLVDJOFSA-N 404.679 6.439 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 673949 DDRSZUUAUJASSI-NVXWUHKLSA-N 420.822 5.449 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)c3ccccc3n2)cc1OC 997087 TXQOIOZJBKYJDE-UHFFFAOYSA-N 402.425 5.310 0 50 HKAA Cc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2Cc2ccco2)c1 1077043 LHEBBASOAYNDHS-UHFFFAOYSA-N 407.470 5.009 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 1158077 PKILSORVLZIFIG-UHFFFAOYSA-N 400.931 5.913 0 50 HKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc5ccccc5c4)cc3n2)cc1 1167365 KLFREEZJEWRVIC-UHFFFAOYSA-N 422.488 5.533 0 50 HKAA Cc1cccc(OP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)c1C 1693913 CAPOZRICGSDRLP-UHFFFAOYSA-N 410.450 7.182 0 50 HKAA CCOC(=O)c1c(NC(=O)COc2ccc(C(C)(C)C)cc2)sc2c1CCCC2 1891526 ADRWTQYULDXITD-UHFFFAOYSA-N 415.555 5.119 0 50 HKAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2301117 XFIRNTCWMZIFBC-UHFFFAOYSA-N 420.140 5.175 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccc(C)c3)sc3c2CCC3)cc1 4603006 QAZKDEPUEZHBGQ-UHFFFAOYSA-N 406.507 5.058 0 50 HKAA N=c1sc(Cc2cccc(C(F)(F)F)c2)cn1CC(=O)c1ccc(Cl)cc1 5091438 LFAWCWCOHBTHNM-UHFFFAOYSA-N 410.848 5.175 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)c1 6277282 LWPFKCPDXILEFX-LADGPHEKSA-N 404.897 5.899 0 50 HKAA COc1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 11817104 ODQHIEPHNDDPFG-QFIPXVFZSA-N 414.505 5.489 0 50 HKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1c(F)cccc1Cl)CC2 14884938 GIKRMFPQXXEBGC-LJQANCHMSA-N 404.957 5.088 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN[C@H](C)c2cn(C)nc2C)c(C)s1 14950052 ZAQNYGCVQXUUPY-OAHLLOKOSA-N 423.561 5.249 0 50 HKAA CCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NC1CC1 27646780 BIOZTULSBXRZJX-UHFFFAOYSA-N 403.607 6.293 0 50 HKAA in-vitro CC1(N2CCC(n3c([C@@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1 40934902 CYYNMPPFEJPBJD-OAQYLSRUSA-N 408.634 5.643 0 50 HKAA in-vitro CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccco3)C2=C1O 888088721 OANWWKMSIIVBFZ-QFIPXVFZSA-N 403.482 5.130 0 50 HKAA Cc1ccc(Br)c(CCc2nc(-c3nccs3)nn2CC2CCC2)c1 1875348238 KEKIAQXKDUMBSY-UHFFFAOYSA-N 417.376 5.058 0 50 HKAA Cc1ccc(Sc2c(C)nn(S(=O)(=O)c3c(C)cc(C)cc3C)c2C)cc1 625359 GZCWXNIALUHWBZ-UHFFFAOYSA-N 400.569 5.122 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)cc1OC 1058552 ICGHTTBRXIAWNX-UHFFFAOYSA-N 413.399 5.432 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1 1170210 DGSYOIOGTKFFTD-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1208222 VIASBCGDZSFDAD-UHFFFAOYSA-N 415.276 5.263 0 50 HKAA C[C@@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)c1ccccc1 2320976 DUVWHJBVJQSCBV-MRXNPFEDSA-N 415.876 5.983 0 50 HKAA CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1 2936537 RORPJZJEDDUMOJ-UHFFFAOYSA-N 402.450 5.632 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)SCc4ccccc4)cc3)sc2c1 2983603 MLXRYBSZRQKYEQ-KRWDZBQOSA-N 418.587 6.532 0 50 HKAA COc1cccc(OC)c1OCCCCOc1ccc(C(=O)c2ccccc2)cc1 4702067 GRTRHERPDKMKAG-UHFFFAOYSA-N 406.478 5.173 0 50 HKAA Cc1cc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)nc(-c2ccccc2O)n1 4957737 HKBXOJGFYCXKJH-QHCPKHFHSA-N 406.489 5.513 0 50 HKAA COc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1 5014024 FLYVUEHAHIYDKI-JOCHJYFZSA-N 406.869 5.403 0 50 HKAA O=C(CN1CC[n+]2c(-c3cccs3)csc21)c1ccc(-c2ccccc2)cc1 13154441 QNXBHVSYEIXHAP-UHFFFAOYSA-N 403.552 5.134 0 50 HKAA Clc1ccccc1-c1nc(Nc2ccccc2)nc2ccc(Br)cc12 18190703 CXIVEAMKMHIKIL-UHFFFAOYSA-N 410.702 6.456 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(-c3ccncc3)cc12 25783848 GUTZBKFLFHZLTC-UHFFFAOYSA-N 420.468 5.562 0 50 HKAA CCCCCn1cc(C(=O)c2ccc(Br)c3ccccc23)c2ccccc21 95561045 GRWSWDKSCZKGSY-UHFFFAOYSA-N 420.350 6.978 0 50 HKAA in-vitro CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(Cc2ccccc2)c2ccccc12 100301015 VUKJJWUCCIWWRW-JLPGSUDCSA-N 423.541 5.294 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Cl)cc1)[C@H]2O 118916425 FDGCFEWJEHAVJT-MWTCWPBVSA-N 413.001 6.018 0 50 HKAA O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Cl)c(C(F)(F)F)c1 1875316288 GIPXSUZVKXBBAG-UHFFFAOYSA-N 410.848 5.455 0 50 HKAA Cc1ccc(N2CCC[C@]3(CCCN3Cc3ccc(CC(F)(F)F)cc3)C2=O)cc1 2100537926 XYAMNTQASBDJOY-HSZRJFAPSA-N 416.487 5.261 0 50 HKAA COc1cc(F)c(F)cc1-n1nc([C@H]2CC=CCC2)nc1-c1cnn2c(C)cccc12 2325839729 CNGQXXOBTCZKOF-HNNXBMFYSA-N 421.451 5.001 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(NC(=O)c4ccco4)ccc3o2)cc1)c1ccco1 1113716 VVRSELIWNXFHIF-UHFFFAOYSA-N 413.389 5.185 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)Cc1ccccc1-2 1154643 AGKFATVNUKGEJN-UHFFFAOYSA-N 400.865 6.127 0 50 HKAA CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1769102 ADKNWRIERYHQEE-UHFFFAOYSA-N 422.355 5.756 0 50 HKAA CCn1nccc1CN(C)C(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1 2796467 QOXXXZNDFSIVIW-UHFFFAOYSA-N 418.324 5.061 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1 2850616 GHLOYHYTSADVHW-ZDUSSCGKSA-N 409.313 5.528 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc5ccccc45)c3)nc2c1 3001713 VXZYJKQXYFUUKQ-UHFFFAOYSA-N 412.876 6.862 0 50 HKAA O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CNc1ccc(Br)cc1 3131952 UULPTWMVYGOLRU-OQLLNIDSSA-N 423.719 5.208 0 50 HKAA O=S(=O)(Nc1ccc2c(c1)oc1ccccc12)c1ccc2oc3ccccc3c2c1 4493720 KHVVLGQPPQSTES-UHFFFAOYSA-N 413.454 6.286 0 50 HKAA C[C@@H](NC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1)c1nccs1 11767963 WVWIRLDLLHRIIS-LLVKDONJSA-N 417.412 5.461 0 50 HKAA COc1ccc(-c2nc(CN3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(C)o2)c(F)c1 12316584 FKVFRWZEHSRXNW-JOCHJYFZSA-N 420.488 5.401 0 50 HKAA Cc1cccc(-c2nc3c(C)cccc3cc2CN(CCN(C)C)C(=O)C(C)C)c1 14981196 LWKSMMHGPALQIF-UHFFFAOYSA-N 403.570 5.065 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccc2c(c1)OCCO2 16448707 JDXURNCEWXQYLI-UHFFFAOYSA-N 422.440 5.672 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1 20602763 LMWIABDHBRGBNQ-UHFFFAOYSA-N 413.855 6.055 0 50 HKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1[C@@H]2[C@H]2CC[C@H]1c1ccccc12 254700529 DALTUKWWYJSZDX-IUPAEHQTSA-N 420.163 5.554 0 50 HKAA COc1ccc(CCn2c(-c3cccc(C)c3)nc(=S)c3c2CCCC3)cc1OC 1061847 YTKFKDZIULUBON-UHFFFAOYSA-N 420.578 5.727 0 50 HKAA Cc1cc(F)ccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1 9266607 QWDMFVRANRPQTE-UHFFFAOYSA-N 400.457 5.306 0 50 HKAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@@H]2CCCO2)C(C)=O)cc1 12029016 OJGQYRXAFARDEF-QFIPXVFZSA-N 424.928 5.091 0 50 HKAA COc1cccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c1 12194129 FGUZPURYQACTJD-QFIPXVFZSA-N 414.505 5.489 0 50 HKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(C(=O)Cc1ccccc1)C2 14990337 RELLGMPORUMKJV-UHFFFAOYSA-N 419.546 5.048 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2F)cc1 25782248 GUHSLWYYAGMEFA-JTHBVZDNSA-N 408.860 5.730 0 50 HKAA 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 253497604 WQLVFSAGQJTQCK-SGXGUMDDSA-N 414.630 5.714 0 50 HKAA 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 1775953580 ZXERDUOLZKYMJM-DEZYHDOCSA-N 420.634 5.114 0 50 HKAA O=c1n(Cc2ccc(C3CCCCC3)cc2)ccn1-c1cccc(Br)c1 2325863235 BAJMLGKZQMVDQE-UHFFFAOYSA-N 411.343 5.498 0 50 HKAA COc1ccc(-c2cc(C)ccc2-c2ccc(-c3nccn3C[C@H](C)OC)o2)cc1F 2356146388 DDNISPWUMFHICR-KRWDZBQOSA-N 420.484 5.968 0 50 HKAA O=C(Nc1ccncc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 998552 SHWHYTVYXQOEMT-UHFFFAOYSA-N 404.267 5.312 0 50 HKAA CSc1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 1003112 PNHYQALDTSHSRH-UHFFFAOYSA-N 424.476 5.617 0 50 HKAA CC[C@H](C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 2106118 NJQPGLRAJDUFNS-HNNXBMFYSA-N 420.463 6.100 0 50 HKAA CC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccccc1F 2238399 JHICNUWQEJPSDV-FTJBHMTQSA-N 411.561 5.646 0 50 HKAA O=C(Nc1ccc(Br)cc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 2884197 OUQJNUOUNIQTRS-UHFFFAOYSA-N 411.082 6.268 0 50 HKAA CCC(=O)N(CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)C[C@@H]1CCOC(C)(C)C1 4029694 GKDKSIREVZNNIU-QFQXNSOFSA-N 415.618 5.347 0 50 HKAA biogenic C/C=C\C=C/C(=O)Nc1ccc(-c2nc3cc(NC(=O)/C=C/C=C\C)ccc3[nH]2)cc1 4946813 XNUWQWXHNRAEOX-QDMHFGGBSA-N 412.493 5.372 0 50 HKAA CCC(=O)Oc1cccc2ccc(/C=C/c3cc(OC)ccc3Br)nc12 5013628 PIJDCYRJXWTJII-CSKARUKUSA-N 412.283 5.492 0 50 HKAA CCCC(=O)Nc1ccccc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 5060099 BMGKCPCIEOBEFJ-UHFFFAOYSA-N 415.704 5.403 0 50 HKAA CC(C)(C)c1ccc([C@@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCC2)cc1 32622333 DPQBAHRKBCLUMK-HSZRJFAPSA-N 417.553 5.206 0 50 HKAA N#Cc1ccc([C@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1 36479415 OVRNWJYZCIAMGV-FQEVSTJZSA-N 405.807 5.275 0 50 HKAA O=C1Nc2ccccc2/C1=C\c1ccc2ccc(/C=C3/C(=O)Nc4ccccc43)cc2c1 102319789 GIGRMIMMULKNAK-DFEHQXHXSA-N 414.464 5.825 0 50 HKAA CSc1cccc(-c2nc(CC(F)(F)F)nn2-c2cccc(C(F)(F)F)c2)n1 1875348461 RODALJKSFVNWDL-UHFFFAOYSA-N 418.366 5.175 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)c3cn4cccc(C(F)(F)F)c4n3)cn2)cc1 2325876530 YLSJXSWDJQYBGD-UHFFFAOYSA-N 412.371 5.101 0 50 HKAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1 755523 JWUIMICFERHLDV-IBGZPJMESA-N 402.623 5.068 0 50 HKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 865314 DMDSCTDBRKLCFS-PKOBYXMFSA-N 414.431 5.358 0 50 HKAA O=C(CSCc1ccc(Br)cc1)Nc1cc(Cl)ccc1Cl 1060788 YURTVAZBBFZTAN-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 1146425 HGDMXHODZWEPRJ-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA CCCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 1207931 URSJKZXPKFOWEE-UHFFFAOYSA-N 417.292 6.244 0 50 HKAA COc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1213523 PKCYOUNAGCEAQK-VWLOTQADSA-N 422.546 5.607 0 50 HKAA CCCCSc1nnc2c(n1)OC1(CCCC1)Nc1ccc(Br)cc1-2 2094957 OMPJEABFNQZXJM-UHFFFAOYSA-N 421.364 5.268 0 50 HKAA biogenic CCOC(=O)c1ccc(-c2ccc([C@@H]3O[C@H]4CCCC[C@H]4c4sccc43)o2)cc1 4784294 CRUCRXHYCUGCRX-PIPMEXSNSA-N 408.519 6.331 0 50 HKAA O=C1N[C@@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)Nc2ccccc21 6644339 CIUZVEMGEDOOFQ-QHCPKHFHSA-N 414.896 5.106 0 50 HKAA C[C@@H](NC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)c1ccccc1 12193110 GNYUJWWXSMDMOO-LJQANCHMSA-N 411.505 5.137 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN[C@@H](C)c2cn(C)nc2C)c(C)s1 14950055 ZAQNYGCVQXUUPY-HNNXBMFYSA-N 423.561 5.249 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)NCc3ccccc3N3CCC(C)CC3)sc2c1 20607286 SHZOLAAKBJTMLM-UHFFFAOYSA-N 412.986 6.029 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2o1)NC(c1ccccc1)c1ccccc1 45068006 AAJKFUVTWRTTTN-UHFFFAOYSA-N 408.910 5.479 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CN2 257356879 KWVISVAMQJWJSZ-VKPFSMOYSA-N 413.646 5.287 0 50 HKAA CC(C)n1cc(NC(=O)Nc2ccc(-c3nc4cccc(Cl)c4s3)cc2)nn1 1875353175 MOFQKLKYEZWDAZ-UHFFFAOYSA-N 412.906 5.433 0 50 HKAA CSc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2SC)cc1 625549 NCPDQUPOIXNFDH-UHFFFAOYSA-N 408.548 5.635 0 50 HKAA Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)cc1C 1063232 FSGLRPBTLOQKGM-UHFFFAOYSA-N 422.550 5.282 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cc(C(=O)OC)oc1C 1183619 FEGXKURIJHYMMI-UHFFFAOYSA-N 418.445 5.289 0 50 HKAA COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)cc1 1209875 JHYGXLWXUWZAPG-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA O=C(c1ccccc1)[C@H](Sc1nn(-c2ccccc2)c(=S)s1)c1ccccc1 2360892 SQHSVEGLCQOOBT-HXUWFJFHSA-N 420.584 6.380 0 50 HKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2nc3cc(C)c(C)cc3s2)s1 2858798 MEHDOPNGFJIDKR-UHFFFAOYSA-N 405.570 5.133 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1sc2cc(Cl)ccc2c1Cl 2871932 ASCIBUJXMHTUEC-UHFFFAOYSA-N 424.658 7.133 0 50 HKAA COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Cl)cc2)cc1OC 2924798 WUZLMOOSOUASKT-OAQYLSRUSA-N 409.913 6.092 0 50 HKAA Cc1cc(C)c(NC(=O)/C=C/c2ccccc2)c(C)c1NC(=O)/C=C/c1ccccc1 2934310 OWMTXXULHDHVON-YXLFCKQPSA-N 410.517 5.916 0 50 HKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)n2c(nc3ccccc32)N1 4632150 IUTAXKPQWRHHIE-QFIPXVFZSA-N 414.896 5.617 0 50 HKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccc(Cl)cc1 4975459 UMISYAFYSMLUEG-UHFFFAOYSA-N 414.977 6.415 0 50 HKAA CC(C)c1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1 20607998 WKHDKQOHULIAMJ-UHFFFAOYSA-N 405.445 5.598 0 50 HKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(SC)cc2)C3)cc1 64015002 IDXSILUPNDTIQJ-UHFFFAOYSA-N 421.562 5.487 0 50 HKAA CC1(C)C[C@H](CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)CCO1 67741362 JYUKRIOOCMSIJQ-MRXNPFEDSA-N 401.934 5.112 0 50 HKAA CC1(C)CN(Cc2ccccc2)C[C@H](COC(=O)c2ccc(C3CCCCC3)cc2)O1 1875357652 PRGNIQIFZLMMKO-RUZDIDTESA-N 421.581 5.571 0 50 HKAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1Sc1ccccn1)c1ccccc1 891897 QWZOKZPKGIRAOB-DHIUTWEWSA-N 418.543 5.101 0 50 HKAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nnc(C2CCCCC2)s1 4423143 CYWIYBFKYORJIO-MRXNPFEDSA-N 407.539 5.659 0 50 HKAA CCn1c(C)c(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 4748010 DWOSBMJDNQJMBB-ISLYRVAYSA-N 405.501 5.839 0 50 HKAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)C1c2ccccc2Oc2ccccc21 4749313 URCHTAFGUMADSX-UHFFFAOYSA-N 412.489 5.189 0 50 HKAA Cc1cccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1C 13330429 IRTTWDPSBSISNA-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1 20603825 KIZNTOKBDGMBDA-UHFFFAOYSA-N 421.444 5.264 0 50 HKAA CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cs1 20607053 GOKHMKLBPMSWRV-UHFFFAOYSA-N 420.943 5.017 0 50 HKAA CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C 68244411 WDEKUGNKKOGFOA-UHFFFAOYSA-N 406.530 6.366 0 50 HKAA in-vitro O=C(NCc1ccco1)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772715 WTNNVNFQNVGDLA-HSZRJFAPSA-N 420.553 5.171 0 50 HKAA Cc1cc(C(=O)CCC(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)c(C)s1 225554925 BVNQKAMDMJOCHY-NRFANRHFSA-N 421.566 5.472 0 50 HKAA O=C1[C@@H]2CCCC[C@@H]2[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccccc1 229987210 BAQBVTVZDSFUCF-SXDGJLEOSA-N 420.556 6.725 0 50 HKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@]12C 248258072 VIBBLWWRIXYIGT-SLJZOSTFSA-N 402.619 6.194 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253614731 AMNBDMZNFAQUHN-DYZXSTEDSA-N 402.707 7.715 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257348247 CSMNIQHGEOBTDX-QUWZSBPISA-N 423.125 7.830 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)N3CCC[C@@]4(CCC[C@H]4O)C3)cc(-c3ccco3)nc12 1704311591 DBGGQEGUCCWGAL-QPPBQGQZSA-N 424.928 5.224 0 50 HKAA CC(C)(CNC(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1coc(-c2ccccc2)n1 1875316254 DNDUQASXXWQOPT-UHFFFAOYSA-N 422.834 5.721 0 50 HKAA C[C@](O)(CCNc1ncnc2cc(-c3ccc(Cl)cc3)sc12)c1ccccc1 1875341062 DUCDMYNRELPACG-QFIPXVFZSA-N 409.942 5.721 0 50 HKAA CCC12CC(c3nc(-c4ccc(Oc5ccccc5)nc4)nn3[C@H](C)COC)(C1)C2 1875347333 LJCPEVGNALKTFC-ZPSAWSNLSA-N 404.514 5.172 0 50 HKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)C1CC1 629361 XZDPDAYETUPZRM-FQEVSTJZSA-N 401.462 5.028 0 50 HKAA COc1ccc(CCNc2nc(C)nc3sc(-c4ccccc4)cc23)cc1OC 632107 ZXZXYFNYERGDJD-UHFFFAOYSA-N 405.523 5.339 0 50 HKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)=O)ccc3c2=O)cc1 706792 HGXRFJKGSFIYRF-UHFFFAOYSA-N 406.356 5.482 0 50 HKAA biogenic COc1ccccc1Oc1ccc(N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1 1095395 GMUAHZZZGJJTBS-UHFFFAOYSA-N 421.452 5.540 0 50 HKAA CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 1158684 LAYAOYCFPZPDSN-SFHVURJKSA-N 420.365 5.042 0 50 HKAA COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccco1 1218432 DOVLQIXXOUGMLN-UHFFFAOYSA-N 412.445 5.460 0 50 HKAA COc1ccc(CSc2nnc(SCc3ccc(C(C)(C)C)cc3)s2)cc1 1896308 COEBNXSXONQDDE-UHFFFAOYSA-N 416.637 6.429 0 50 HKAA CCCCc1ccc(-c2csc(NC(=O)Nc3ccc(Cl)c(Cl)c3)n2)cc1 2090118 KMEGDPNCVLIWSS-UHFFFAOYSA-N 420.365 7.104 0 50 HKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Oc1cc(Cl)c(Cl)cc1Cl 2141301 UYYSBTANYOIPSF-UHFFFAOYSA-N 419.013 6.930 0 50 HKAA CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)CC1 2495620 KOIIZXBMKSVWDB-UHFFFAOYSA-N 400.346 5.860 0 50 HKAA Cc1cccc(-c2ncc(CN3CCC(CO)(CCCc4ccccc4)CC3)cn2)c1 12198753 KABKWHJPMHXCKI-UHFFFAOYSA-N 415.581 5.049 0 50 HKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(OCc2ccccn2)CC1 19721027 FTIZRWNECVCBAE-UHFFFAOYSA-N 413.521 5.379 0 50 HKAA Cc1csc(-c2ccc(C(=O)N3CC=C(c4ccccc4)CC3)c(N(C)C)n2)c1 20599701 FIVUCKPLAZSTPD-UHFFFAOYSA-N 403.551 5.114 0 50 HKAA O=C(NCc1nc(-c2cccs2)no1)N1c2ccccc2Sc2ccccc21 71754848 NZCSGVPFTHUXNO-UHFFFAOYSA-N 406.492 5.311 0 50 HKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 245256561 RLJHMEIKBAFPRX-JUFFGBFQSA-N 421.846 6.354 0 50 HKAA Cc1ccc(N2C(=O)CC[C@@H](c3nc(-c4ccncc4)no3)[C@@H]2c2cccs2)cc1 253418828 AKYVQCMHSYKIDX-WIYYLYMNSA-N 416.506 5.153 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@@H]3CC[C@@]12C 257358515 UXVVJRAORJQTJX-QASQEUNVSA-N 404.679 6.609 0 50 HKAA CC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857624681 PATZWJFBWJISFP-ISEGUZQISA-N 402.619 5.126 0 50 HKAA biogenic O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305426 DHTVFGOBFZFJAV-WBVHZDCISA-N 416.365 6.182 0 50 HKAA COc1cc(C)c([S@@](C)=O)cc1OCc1cc(-c2cccc(F)c2F)ccc1F 1875360133 ZMUYQUPKRFQELT-GDLZYMKVSA-N 420.452 5.404 0 50 HKAA COc1ccc(CN(CC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1 856821 RRHDZAPINIYECO-ILBGXUMGSA-N 409.570 5.423 0 50 HKAA biogenic Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)c1 1056786 ZDAGPLQXLNEPFS-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA Cc1cc(OCC(=O)Nc2ccccc2-c2ccccc2)cc(C)c1Br 1098936 MLYUMOWAEVOMTG-UHFFFAOYSA-N 410.311 5.750 0 50 HKAA S=C(c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)N1CCOCC1 1100027 BZFBEDPTRAMKNB-UHFFFAOYSA-N 405.350 5.004 0 50 HKAA CC(C)(C)CC(C)(C)NC(=O)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1160837 JPULOZFJMLETOY-UHFFFAOYSA-N 417.509 6.094 0 50 HKAA CCc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 1296946 ZWDYZXJRTAMCHV-UHFFFAOYSA-N 423.325 5.630 0 50 HKAA Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079432 SEDREVXMSOARQA-IBGZPJMESA-N 409.485 5.947 0 50 HKAA CCOc1cccc(-c2cc(C(=O)NC3CCCCCCC3)c3ccccc3n2)c1 2103592 MVXCBSGXLVWGJK-UHFFFAOYSA-N 402.538 6.143 0 50 HKAA COc1ccc(-c2coc3c(C)c4oc(=O)cc(-c5ccccc5)c4cc23)cc1F 2276696 RRYMSJIXHNMRNF-UHFFFAOYSA-N 400.405 6.329 0 50 HKAA O=C(N[C@@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1cccs1 2678229 AXIHCNDNFYHPRF-GFCCVEGCSA-N 418.560 5.593 0 50 HKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](C(C)(C)C)C3)cs1 2743434 HKJCPWDTRROISR-AWEZNQCLSA-N 419.612 5.952 0 50 HKAA COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CC[C@@H](C(C)(C)C)C2 2750017 FXGBJQZTHIOXRI-LLVKDONJSA-N 407.482 5.216 0 50 HKAA O=C(COc1cccc(CNc2ccc(Oc3ccccc3)cc2)c1)Nc1ccccc1 2851379 AZYSINVXTSMYEU-UHFFFAOYSA-N 424.500 6.109 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 2858723 RQHBIKAVGVKXNE-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 2873559 UDIIFBCMTUQJEY-UHFFFAOYSA-N 424.283 5.948 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 2965078 DALKRTJBJIKPPL-UHFFFAOYSA-N 412.577 5.956 0 50 HKAA O=C(Cc1ccsc1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 12131835 YBMZMQZRENGSQM-UHFFFAOYSA-N 423.553 5.980 0 50 HKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3ccc(Br)cc3)c2C)cc1 13331379 QWRAASVRNFRJFA-UHFFFAOYSA-N 413.319 5.263 0 50 HKAA Cc1cc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)ccc1Cl 15799856 GGVDGMMLDDJDMY-UHFFFAOYSA-N 422.937 6.251 0 50 HKAA C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 17207721 SZTJLRNMFJKQDZ-GGAORHGYSA-N 419.322 5.866 0 50 HKAA CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 59211649 HCXVJBMSMIARIN-JLMXTUPWSA-N 412.702 7.801 0 50 HKAA O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1Cc1ccc(F)cc1 101114620 JTDNFYAOHPSUBJ-UCDDGIFISA-N 411.476 5.064 0 50 HKAA CCCCCCn1c2cc(Br)ccc2c2ccc(Br)cc21 145275011 YSUUFISKPJBPOH-UHFFFAOYSA-N 409.165 6.900 0 50 HKAA c1ccc(Cc2cc(C3CCN(Cc4cc(CN5CCCC5)cs4)CC3)n[nH]2)cc1 829069272 KNXMCBWFBOEBTB-UHFFFAOYSA-N 420.626 5.037 0 50 HKAA CC(C)c1nc2ccc(NCc3cc4ncc(Br)cc4o3)cc2s1 1875335758 FYCVJGKFYHTKAQ-UHFFFAOYSA-N 402.317 5.936 0 50 HKAA c1ccc(-c2nn(C3CCCC3)cc2CNCCC2C3CC4CC(C3)CC2C4)nc1 1875351805 JVEHIJCKCUINGP-UHFFFAOYSA-N 404.602 5.612 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4COc5ccccc5O4)cc3)sc2c1 1108938 SBIBLACFXCVKBY-HXUWFJFHSA-N 402.475 5.050 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCc4ccccc4OC)ccc23)cc1 1156004 QZEITQUBGRUXQJ-UHFFFAOYSA-N 402.446 5.365 0 50 HKAA biogenic O=C(COc1ccc(Br)cc1Cl)Nc1cccc(C(F)(F)F)c1 2874231 KBCJHRJBMMPQQZ-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA Cc1ccc(-c2cc(-c3ccccc3)c(N)c(-c3ccccc3)c2-c2ccccc2)cc1 3075596 MQJLZTWJYPDNJB-UHFFFAOYSA-N 411.548 8.245 0 50 HKAA COc1cccc2c1O[C@H](c1ccc(C)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 4281960 PQEYDHIRRAVJCS-XUZZJYLKSA-N 404.897 5.899 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccccn1)c1ccc(Cl)cc1Cl 6457117 LWAFNGJUSCNVDE-UHFFFAOYSA-N 420.683 5.546 0 50 HKAA Cc1ccccc1CSc1nc2sc(C)c(C)c2c(=O)n1Cc1cccnc1 6789680 WABNGAUBAKCXAJ-UHFFFAOYSA-N 407.564 5.119 0 50 HKAA Cc1ccc([C@H](C)CCN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)o1 12373649 ZOODRKMORJSIRF-OAQYLSRUSA-N 409.618 5.633 0 50 HKAA Cc1cc(NCc2ccccn2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21790528 DZWUGUDAQJPBMR-UHFFFAOYSA-N 417.822 5.384 0 50 HKAA C[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1C2(c1ccccc1)c1ccccc1 101356480 MXYPUSAIYVJWLF-NZQKXSOJSA-N 422.311 5.489 0 50 HKAA C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C\Cc1oc(OC)c(C)c(=O)c1C 306146886 PFVSUJLJFXJPMF-DIGDFGRFSA-N 400.559 5.610 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12 334163620 YZDFGRSRZYCWSK-HRAATJIYSA-N 406.526 5.325 0 50 HKAA O=C(c1cc(-c2ccccc2)on1)N(Cc1cccc2ccccc12)c1ccccn1 1857799240 SHMYCRKLEIEJQH-UHFFFAOYSA-N 405.457 5.737 0 50 HKAA COc1ccccc1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)cc1 652218 ZOSJWBYPLWJCRF-UHFFFAOYSA-N 402.277 5.833 0 50 HKAA O=C(Nc1cccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 703822 ATSLAIXJFQIJLO-UHFFFAOYSA-N 402.457 5.611 0 50 HKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@@H](C(Cl)(Cl)Cl)O2)cc1 838856 XVCSLOSAHBGHCI-SFHVURJKSA-N 415.700 5.652 0 50 HKAA biogenic O=C(Nc1ccccc1I)c1ccc(-c2ccc(Cl)cc2)o1 1145490 FBLHSFHHTUTZHY-UHFFFAOYSA-N 423.637 5.457 0 50 HKAA CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 1183561 NEBAJAHXUTVCOC-YVLHZVERSA-N 421.877 5.123 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(Br)c4)cc3n2)cc1 1217524 VGSDOTUGYBNSNW-UHFFFAOYSA-N 421.298 5.052 0 50 HKAA COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 2888393 KVPOLVWNTDGVET-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA CCC(=O)N(CC[C@]1(c2ccccc2)CCOC(C)(C)C1)C[C@H]1CCOC(C)(C)C1 4029695 GKDKSIREVZNNIU-LVXARBLLSA-N 415.618 5.347 0 50 HKAA biogenic Nc1ccc2nc(SCC(=O)Nc3ccc4c(c3)oc3ccccc34)sc2c1 4311937 IFEJIJAVKQEXMK-UHFFFAOYSA-N 405.504 5.509 0 50 HKAA O=C(CSc1nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2o1)c1ccc(F)cc1 4685917 XSHKYWIKVRGJRJ-UHFFFAOYSA-N 421.537 6.410 0 50 HKAA Cc1ccc(N2C(=N)S/C(=C\c3c[nH]nc3-c3ccc(F)cc3)C2=O)cc1Cl 5601902 ZJSYSROMHHXHIU-HWICUKGISA-N 412.877 5.233 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)c1OC 20869553 CBVDBBFFBZDHNC-HSZRJFAPSA-N 419.550 5.098 0 50 HKAA CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 101883915 ZRLFIXJRKNCCHY-XDZVQPMWSA-N 421.496 5.132 0 50 HKAA COc1cc(CN[C@@H](c2ccccc2)c2cccc3ccccc23)cc2c1OCCO2 2325867334 SAQFRWXCQSZHOI-SANMLTNESA-N 411.501 5.499 0 50 HKAA O=C(CN1CCCCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 848792 BYIUAKQEWUPRQD-UHFFFAOYSA-N 406.473 5.711 0 50 HKAA Brc1ccc(Nc2nc(-c3ccncc3)cs2)c(Br)c1 969787 JRAUGEUXEJGMTR-UHFFFAOYSA-N 411.122 5.474 0 50 HKAA O=C(COc1ccccc1Cl)Nc1cccc(-c2cc3ccccc3oc2=O)c1 997296 YPFSPDGKIZDNHP-UHFFFAOYSA-N 405.837 5.131 0 50 HKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1073841 VUKTWPNJOJMGBQ-UHFFFAOYSA-N 417.940 5.505 0 50 HKAA COc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1OC(=O)c1ccccc1 1130577 OFEMLGWYKYEXEZ-OAQYLSRUSA-N 423.468 5.542 0 50 HKAA COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2ccccc2Cl)c1 1168283 QVEVTHMPKZTZLP-HXUWFJFHSA-N 407.897 5.302 0 50 HKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1cccc(COc2ccc(Cl)cc2)c1 2103476 RJHHEFWZDNKJON-MRXNPFEDSA-N 409.888 6.040 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CCCCC3)cc1 2811386 CPMLSNQOAQJXIW-UHFFFAOYSA-N 410.583 5.594 0 50 HKAA O=C(Nc1cccc(C(=O)Nc2ccccc2Sc2ccccc2)c1)c1ccccc1 2876712 MGFFWRBJYVLWIO-UHFFFAOYSA-N 424.525 6.342 0 50 HKAA COc1ccc([C@@H]2CC(c3ccccc3)=C[C@](O)(C(C)(C)C)[C@@H]2C(=O)C(C)(C)C)cc1 4889316 BLCORHYSCGUWJY-IBGGVINMSA-N 420.593 6.275 0 50 HKAA Cc1ccc(NC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)c(C)c1 5008713 KUYIYCWJCVJISA-BUVRLJJBSA-N 409.489 5.194 0 50 HKAA COc1ccc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1C 20919627 UXQUHPIPTQUGEV-OAQYLSRUSA-N 405.517 5.288 0 50 HKAA Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101054921 CZXVQJVCWMCNKX-RGXZNCPUSA-N 417.508 5.419 0 50 HKAA C[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)([Si](C)(C)C)[Si](C)(C)C 169794787 IULUWOWKCLBWOD-UHFFFAOYSA-N 410.899 6.010 0 50 HKAA C[C@H]1CC[C@]2(NC1)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 253500761 KWVISVAMQJWJSZ-HDMNLDITSA-N 413.646 5.287 0 50 HKAA endogenous,in-man COc1cc(F)ccc1NC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C 1875273918 HTIUVVSOXKLHBE-UHFFFAOYSA-N 409.461 5.963 0 50 HKAA CCC[C@@H]1CN(c2cccc(C(F)(F)F)c2)CCN1c1ccnc(C2CCC2)n1 1875361707 ZDZDZDHPHLIAQC-LJQANCHMSA-N 404.480 5.258 0 50 HKAA O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1 592419 MNDBXUUTURYVHR-UHFFFAOYSA-N 403.212 5.031 0 50 HKAA biogenic,fda COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OC 812894 WAWDHBJYONLCMT-INIZCTEOSA-N 412.283 5.094 0 50 HKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c1 995204 ZPYITYUOEMWOLV-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 1068689 ABJDNRXYZPDVMX-UHFFFAOYSA-N 414.914 5.450 0 50 HKAA COc1cccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)c1 1146174 AROVOSWXAORENA-UHFFFAOYSA-N 400.478 6.188 0 50 HKAA CCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12 2312890 GSOZQZYIEQZTKR-UHFFFAOYSA-N 400.272 5.240 0 50 HKAA Cc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nc2c1CCCC2 2885052 DKFHOZIXQKKILD-UHFFFAOYSA-N 415.868 5.067 0 50 HKAA Cc1cc(C)nc(SCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)n1 4870191 GWWIMOQDXVITBF-UHFFFAOYSA-N 407.583 5.292 0 50 HKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 5697049 DILPRAVGOGDAQE-UHFFFAOYSA-N 419.550 5.827 0 50 HKAA O=C(CCCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11668206 ROOWXQPVDBZXGS-DEOSSOPVSA-N 401.535 5.121 0 50 HKAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1ccc(C)o1)C2 11786641 SOVUHOKESZDECI-UHFFFAOYSA-N 400.478 5.206 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccccc3)C2)cc1 11843854 WLQKDTPCGQCODL-JOCHJYFZSA-N 400.522 5.213 0 50 HKAA Cn1c([C@@H]2c3[nH]c4ccccc4c3CCN2C/C=C/c2ccco2)nc2ccccc21 12301069 QQHMIVATCMZJQJ-VQEXNLMWSA-N 408.505 5.309 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccc2)CC1 18116527 HNSJLLLHRKMZQR-UHFFFAOYSA-N 415.924 5.175 0 50 HKAA COC[C@@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc(C2SCCS2)cc1 225620433 KEPAZLPFAVLFLY-SFHVURJKSA-N 407.988 5.278 0 50 HKAA CC[C@H](CC1CCCC1)C(=O)N(C)[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 2325817798 XNQJQUCWNBFHTF-WZONZLPQSA-N 401.953 6.633 0 50 HKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3cccs3)cc2)cc1)c1cccs1 671735 KJMWBYJURUEKBZ-UHFFFAOYSA-N 404.516 5.981 0 50 HKAA c1ccc(CSc2nnc3n(CCOc4ccccc4)c4ccccc4n23)cc1 1051169 CPVBFAPCYYMJNH-UHFFFAOYSA-N 400.507 5.055 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1ccccc1F)c1ccc(Cl)cc1Cl 1136852 FXRGHTCCUAVZHI-UHFFFAOYSA-N 403.240 5.637 0 50 HKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1sc2ccccc2c1Cl 1185320 DDOQFNCMPZOXSB-UHFFFAOYSA-N 418.909 5.849 0 50 HKAA CC(C)COc1ccc(CSCCNC(=S)Nc2ccccc2)cc1Cl 2290140 TVGFRHBEXHAIGI-UHFFFAOYSA-N 409.020 5.595 0 50 HKAA CCn1c(SCc2ccc(Cl)cc2Cl)nc2nc3c(cc2c1=O)CCCC3 2414998 SOCZTSTYAHRSNO-UHFFFAOYSA-N 420.365 5.289 0 50 HKAA COc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 2982230 OYKIBJICANCDTI-UHFFFAOYSA-N 412.898 5.268 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cccnc3)c3ccc(Cl)c(C)c3n2)cc1 6395094 DCGZMNNZJJFVKM-UHFFFAOYSA-N 415.924 5.751 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1)Nc1ccccc1F 12438841 TYZPNLREMGWWBJ-SFHVURJKSA-N 423.557 5.580 0 50 HKAA CC(C)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 17265401 KNTQJDOEFMYBNM-MJGOQNOKSA-N 405.723 5.628 0 50 HKAA COc1cc(NC(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)cc(OC)c1OC 64984843 FWVCKPTWLJYRAV-SFHVURJKSA-N 418.921 5.515 0 50 HKAA COc1ccc(F)c(-c2nc(CN3CCC(c4nc5ccccc5[nH]4)CC3)c(C)o2)c1 67851550 BJPGIMNKDYPSMK-UHFFFAOYSA-N 420.488 5.054 0 50 HKAA Cc1nc([C@H](C)N(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c(C)s1 67885369 YNSQXCGLNDLHAJ-NSHDSACASA-N 409.477 5.935 0 50 HKAA O=C(Nc1c(Cl)cncc1Cl)c1ccc(OCC2CC2)c(OCC2CC2)c1 77291450 YQDXYEVCMGROIA-UHFFFAOYSA-N 407.297 5.218 0 50 HKAA in-vitro C[C@H](CC(=O)O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 166910347 LVAKBTRFVINCRI-MRXNPFEDSA-N 401.462 5.626 0 50 HKAA O=C(Nc1cccc(Cl)c1)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 1875305406 CQJZDQCVKKMHFZ-INIZCTEOSA-N 400.853 5.681 0 50 HKAA Cc1c(Br)cc(C(=O)O)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840071 NTIJVVVSVVCKNR-UHFFFAOYSA-N 422.344 5.817 0 50 HKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccc2ccccc2c1 622096 QEYHEUMEOZGGCU-UHFFFAOYSA-N 404.849 5.350 0 50 HKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)Cc1ccccc1 851501 VIVRMMXVIWONQF-UHFFFAOYSA-N 413.589 6.039 0 50 HKAA CCOC(=O)c1c(NC(=O)CSc2cc(C)c3ccccc3n2)sc(C)c1C 1133208 WHJOZMXXRUPYBT-UHFFFAOYSA-N 414.552 5.129 0 50 HKAA COc1ccc(-c2nc(-c3ccc(OC)c(O)c3)[nH]c2-c2ccc(OC)cc2)cc1 1171774 BAJHUEAFNBDZMS-UHFFFAOYSA-N 402.450 5.142 0 50 HKAA CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1cccc(F)c1 1193003 VOOJQGOGKQIJPE-PDGQHHTCSA-N 423.465 5.209 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccsc2)Nc2ccccc2-3)cc1 2094853 ZOWTUJAILYJLAF-FQEVSTJZSA-N 418.547 5.704 0 50 HKAA O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1cccc(Br)c1 2860496 WAKKBMBSPJNNFB-UHFFFAOYSA-N 402.100 5.618 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CSc1ccc(Cl)cc1 2890033 DGJWHEJALLXRRL-UHFFFAOYSA-N 424.909 5.888 0 50 HKAA Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1Br 2903006 ZBGSCTWZNRLOHW-UHFFFAOYSA-N 417.130 5.862 0 50 HKAA COc1ccccc1C(=O)N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2923648 NLXIUIXMDLDORS-IBGZPJMESA-N 423.727 5.387 0 50 HKAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1ccccc1SCc1ccccc1 3003721 CHGDDXGOWBAZFG-UHFFFAOYSA-N 407.538 6.802 0 50 HKAA CCc1ccc(N[C@H](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1 4709259 KISRDRSHUHBCPT-RUZDIDTESA-N 403.541 7.112 0 50 HKAA O=C(NCCc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 5102801 RGXPMYXGDYNWOW-UHFFFAOYSA-N 412.577 5.114 0 50 HKAA Cc1ccc(-c2cc(C(=O)NCc3ccccc3)c3cc(Cl)ccc3n2)c(C)c1 6844310 OBYNHBAPDWRMAW-UHFFFAOYSA-N 400.909 6.102 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)c2ccoc2)CC1 11814409 BNBLIHOKRIKKEX-UHFFFAOYSA-N 408.885 5.091 0 50 HKAA CCOc1cc(CN[C@@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)ccc1OC 12025472 NIYSBEXFQZOVLJ-JOCHJYFZSA-N 405.542 5.064 0 50 HKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Nc1ccccc1)c1ccccn1 13227860 MXHHPIZIGHWCOS-DEOSSOPVSA-N 416.417 6.543 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cn(C)nc3C)c3cc(Cl)ccc3n2)s1 17094243 UKNVRHOAFPOBEV-UHFFFAOYSA-N 424.957 5.151 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12 20602759 UXLCAHGLZNJMSK-UHFFFAOYSA-N 401.819 6.185 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(O)cc1)CC2 22023217 SSXNYNXYSPXSPH-XMMPIXPASA-N 409.913 5.211 0 50 HKAA CC(C)[C@H]1CC[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 64624174 ZRLNBWWGLOPJIC-PYQRSULMSA-N 412.746 9.134 0 50 HKAA in-vitro CCCSc1ccccc1CN(C)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173568 DDGHTWIPAWZEQI-DEOSSOPVSA-N 402.563 5.714 0 50 HKAA CC(C)[C@H](NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc2c(c1)OCCCO2 222020087 KKTXYFVRTXEOJK-VXZDFWAZSA-N 417.977 5.239 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@H]32)C1 250765237 ZSUHSKYVVTXINZ-OIWIVLMESA-N 414.586 5.593 0 50 HKAA biogenic COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1[C@@H]2[C@H]2CC[C@H]1c1ccccc12 254700530 DALTUKWWYJSZDX-RJNKSYOCSA-N 420.163 5.554 0 50 HKAA c1ccc(Cc2cc(C3CCN(Cc4ccc([C@H]5CCCO5)s4)CC3)n[nH]2)cc1 820420179 BBHRUCLBKGUZEX-HSZRJFAPSA-N 407.583 5.293 0 50 HKAA C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O 1501008909 BQMSKLCEWBSPPY-SUTZVRNFSA-N 418.662 5.474 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](Oc4ccccc4)CC[C@H]32)C1 1857795351 QGVHXFRFMBIZJE-QRCPNSRZSA-N 422.653 7.581 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C)C2 1212456 XGNUELTTXFATTI-AWEZNQCLSA-N 422.525 5.825 0 50 HKAA CCc1cccc(C)c1NC(=O)c1ccc(C(=O)Nc2c(C)cccc2CC)cc1 1230854 CZCKMEUMFABMGE-UHFFFAOYSA-N 400.522 5.933 0 50 HKAA COC(=O)c1c(NC(=O)COc2ccccc2)sc(C)c1-c1ccc(C)c(C)c1 2101804 KCUQYUIMPJXYIG-UHFFFAOYSA-N 409.507 5.144 0 50 HKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867752 SDOGEQCZABXQAJ-UHFFFAOYSA-N 401.897 6.073 0 50 HKAA CC(C)c1ccc(-n2c(-c3ccccc3)nc3c(cnn3-c3ccccc3)c2=O)cc1 2970670 MPULOWQWEXSORW-UHFFFAOYSA-N 406.489 5.362 0 50 HKAA O=C(CSc1cccc2ccccc12)Nc1ccc(Br)cc1Cl 5063700 SKFANQBXDJYIKU-UHFFFAOYSA-N 406.732 5.987 0 50 HKAA Cc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2)cc1Cl 9291031 BVCUQVZUSCBIOX-UHFFFAOYSA-N 419.937 5.871 0 50 HKAA Cc1ccc(C)c(-n2cc(CNCc3cn4ccccc4n3)c(-c3ccccc3)n2)c1 12299679 APTJBGMPRIDSEX-UHFFFAOYSA-N 407.521 5.094 0 50 HKAA Cn1c(COc2nnc(-c3ccc(Cl)cc3)c3ccccc23)nc2ccccc21 13124956 CXSYPOATTFHAPS-UHFFFAOYSA-N 400.869 5.416 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2cccnc2)cc1F 15074028 MOAJHBHDCXRFKR-UHFFFAOYSA-N 416.500 5.022 0 50 HKAA O=C(CN(Cc1ccccc1)Cc1ccccc1)OCC(=O)c1ccc2ccccc2c1 54195653 JLNAFOTVTIPAJW-UHFFFAOYSA-N 423.512 5.268 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349517 OPSNLRNZVIABPI-RJBPHWKSSA-N 402.663 6.792 0 50 HKAA O=C(NCC(F)(F)c1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 1857784237 WLJHPOZUBJMRMR-UHFFFAOYSA-N 423.415 5.015 0 50 HKAA C[C@@H](NC(=O)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F)c1ccc(Cl)cc1 1875305387 CBFKUYRYDONQEK-FMEYXAORSA-N 410.867 6.055 0 50 HKAA COc1cccc(COc2cccc(NC(=O)c3ccccc3-c3ccccc3)c2C)c1 1875359829 QTSDWPCDXYJSNV-UHFFFAOYSA-N 423.512 6.502 0 50 HKAA COc1ccc(Cc2cnc(NC(=O)C(c3ccccc3)c3ccccc3)s2)cc1 637800 CUMSHRKWYBMIKM-UHFFFAOYSA-N 414.530 5.513 0 50 HKAA O=C(Nc1ccc(Cc2ccc(NC(=O)N3CCCCC3)cc2)cc1)N1CCCCC1 640622 HITOEWKHQSLMQS-UHFFFAOYSA-N 420.557 5.313 0 50 HKAA Cn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21 870325 BEHRZOZMQWWDAA-UHFFFAOYSA-N 403.532 5.495 0 50 HKAA aggregator Cc1ccc(C)c(Oc2coc3cc(OCC(=O)OC4CCCCC4)ccc3c2=O)c1 948967 SLAJMGJAVMKWOY-UHFFFAOYSA-N 422.477 5.457 0 50 HKAA COc1ccc(OCC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1 985124 KITPEUDFZRICQJ-JPYJTQIMSA-N 402.494 5.053 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc3ccccc3c2)cc1)c1cccc(Cl)c1 1207843 XGNXAGFTHPVPSG-UHFFFAOYSA-N 400.865 5.998 0 50 HKAA Cc1ccc(OCC(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1 1220907 PYBLXMYSXYXUJO-UHFFFAOYSA-N 407.322 5.367 0 50 HKAA Cc1cccc(C(=O)N[C@H](Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 2066236 SDYVIRNDGBRDAU-IBGZPJMESA-N 407.728 5.686 0 50 HKAA Cc1ccc(COc2ccc(/C=C3\N=C(c4ccc(Cl)cc4)OC3=O)cc2)cc1 2322912 SBQLNHDERSKSKK-HMAPJEAMSA-N 403.865 5.572 0 50 HKAA CCn1c(SCc2cccc3ccccc23)nc2sc3c(c2c1=O)CCCC3 2427879 SMDOBGJOXLQANQ-UHFFFAOYSA-N 406.576 5.802 0 50 HKAA S=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 2858694 PZINCVCYWSWWQY-UHFFFAOYSA-N 403.334 6.381 0 50 HKAA aggregator CCOc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1Cl 4867610 XFEQSLYLWFNYMQ-UHFFFAOYSA-N 406.869 5.477 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3cc(Cl)ccc3n2)c(C)c1 6844316 HDOBQZFRYXRGRA-UHFFFAOYSA-N 404.872 6.563 0 50 HKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 25782391 MBCIPQWDDXAQTN-KNQAVFIVSA-N 413.279 6.375 0 50 HKAA O=C(O)CC/C=C\C[C@H]1CO[C@@H](c2ccccc2Cl)O[C@H]1c1ccccc1O 33953871 WHUIENZXNGAHQI-YGPRPMEGSA-N 402.874 5.260 0 50 HKAA CCN(CC)CCOC(=O)c1ccccc1Nc1c(Cl)ccc(Cl)c1Cl 96027167 FZXMVYIESBCPRP-UHFFFAOYSA-N 415.748 5.889 0 50 HKAA FC(F)Oc1ccccc1C1=C[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 100717322 OJJRAQGUDOIEMC-HNNXBMFYSA-N 409.223 5.242 0 50 HKAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)C[C@H](c1ccc(Cl)cc1)CC2=O 253495430 DHOOODNNCUYPSY-ZDUSSCGKSA-N 423.299 6.297 0 50 HKAA CC(C)CCc1nc(C[C@H](C)N(C)C(=O)OC(C)(C)C)n(-c2cccc(Cl)c2)n1 1875348525 UKXFQYPXMMWLPU-INIZCTEOSA-N 420.985 5.307 0 50 HKAA O=C(Cc1ccc(CNc2nccs2)s1)Nc1cccc(Oc2ccncc2)c1 2325840089 OMMGURTWIZOPEF-UHFFFAOYSA-N 422.535 5.185 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3Cl)cc12 623816 VCWIHTZTLMCQDE-UHFFFAOYSA-N 423.690 5.913 0 50 HKAA biogenic O=C(O)c1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1 850610 YPNGMYRJYQBQFX-UHFFFAOYSA-N 409.397 5.131 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856829 VQQSZBVUKRUMRS-UKILVPOCSA-N 423.597 5.813 0 50 HKAA biogenic COc1ccc([C@]23Oc4ccccc4[C@H](c4cccs4)[C@H]2C3(Cl)Cl)cc1 1234786 BAXCSTVFRWBGTD-AQNXPRMDSA-N 403.330 5.980 0 50 HKAA Cc1c(OC(=O)c2cc3ccccc3oc2=O)ccc2c(-c3ccccc3)cc(=O)oc12 1917350 KTPYAIBQSPOJTH-UHFFFAOYSA-N 424.408 5.094 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cccs1 2509177 WIIAIYAAWVUCHB-UHFFFAOYSA-N 413.355 5.064 0 50 HKAA Cc1ccc(-c2noc(CN(C(=O)c3ccccc3-c3ccccc3)C(C)C)n2)cc1 2876248 UWRWEBMOCWEADU-UHFFFAOYSA-N 411.505 5.763 0 50 HKAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 4977770 KXBMQPHGEBSHNK-LJQANCHMSA-N 400.950 5.213 0 50 HKAA Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2ccc(Cl)cc12 13636739 QFFCLOOUBDASLM-UHFFFAOYSA-N 412.961 5.173 0 50 HKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12 16392575 BIWLSWDGMAUBJF-UHFFFAOYSA-N 418.474 5.011 0 50 HKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc21 20604060 HDSHLTBGFLEJIX-JTQLQIEISA-N 409.433 5.119 0 50 HKAA C[C@H](NC(=O)CCCc1cccs1)c1nc(-c2ccc(Br)cc2)c[nH]1 170606010 VEBYQVDFVBBVBO-ZDUSSCGKSA-N 418.360 5.101 0 50 HKAA O=C(Nc1cccc(CNc2ccc3cc(Br)ccc3n2)c1)C1CCC1 170637086 HIEUWYBFSHZXPT-UHFFFAOYSA-N 410.315 5.348 0 50 HKAA CC(C)CC(=O)Nc1ccc2oc(-c3ccc(I)cc3)nc2c1 678804 SNYFRKXRIRNTOF-UHFFFAOYSA-N 420.250 5.084 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc(Br)o1 805611 MATBFCAXVPDYDP-UHFFFAOYSA-N 417.646 5.756 0 50 HKAA CCOc1cc(CNc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C)c1C 1078118 VOLJRJQQNADWAO-UHFFFAOYSA-N 422.500 5.471 0 50 HKAA CCCN(CCC)C(=O)C[C@@H](c1ccccc1)c1cc(Br)ccc1O 1141951 ZZXFMSSBEKQTJB-SFHVURJKSA-N 404.348 5.325 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(C(=O)c2ccccc2)cc1 1154335 NFVNQLAGLPFEEO-UHFFFAOYSA-N 401.245 5.209 0 50 HKAA COc1ccc2cc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)ccc2c1 1172479 IABQDDXAPZAJGH-UHFFFAOYSA-N 417.530 5.240 0 50 HKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)COc4ccccc4)c3)oc2cc1C 1204018 OFFPBYRYHJLTKD-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 1215277 VVQHMIXVBKAKJK-UHFFFAOYSA-N 410.564 5.755 0 50 HKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1C 1218971 FXYNVKCSAPHBPT-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 2094940 FLQULYDBYPTTSA-NRFANRHFSA-N 424.501 5.014 0 50 HKAA Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc3c(cc12)CCCCCC3 2119106 WXWRROBOEYTBLJ-UHFFFAOYSA-N 419.472 5.809 0 50 HKAA Cn1c2ccccc2c2cc([C@H]3Nc4ccccc4C(=O)N3Cc3ccccc3)ccc21 2284055 IIEQUCBCTZCLKV-MHZLTWQESA-N 417.512 6.098 0 50 HKAA CCOc1cccc(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OC)c1 2756579 MHHLNODKYGXFLA-UHFFFAOYSA-N 409.507 5.470 0 50 HKAA CC[C@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)c2)cc1 2836216 OBSKHAYNTJPANX-ZDUSSCGKSA-N 421.360 5.062 0 50 HKAA CC(C)(C)c1cc(CCCOC(=O)CNC2CCCCC2)cc(C(C)(C)C)c1O 2896390 HBSXVCGCAQXIRF-UHFFFAOYSA-N 403.607 5.385 0 50 HKAA biogenic O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(OCc2ccccc2)c1 3000038 GYAVYYNMZJUZTP-UHFFFAOYSA-N 405.803 6.190 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4006753 YYJQALYDDZZWSF-OBANJASRSA-N 400.603 5.335 0 50 HKAA CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4095721 SGNBVLSWZMBQTH-PODYLUTMSA-N 400.691 7.635 0 50 HKAA endogenous,in-man Cc1[nH]c2ccccc2c1C(c1coc2ccccc2c1=O)c1c(C)[nH]c2ccccc12 4993693 SRLYFUHGHCFSEK-UHFFFAOYSA-N 418.496 6.553 0 50 HKAA CC(=O)OC1=C(c2cccc3ccccc23)Oc2cc3ccccc3cc2-n2cccc21 6745449 STVDRIIZTGYIMM-UHFFFAOYSA-N 417.464 6.565 0 50 HKAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1 12596062 YLTABHPNYQPIET-MRXNPFEDSA-N 419.472 5.048 0 50 HKAA Cc1cccc2cc(CN(C(=O)c3ccoc3)C3CC3)c(-c3cccc(Cl)c3)nc12 14997153 FTFLZKZAQPRMRX-UHFFFAOYSA-N 416.908 6.261 0 50 HKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20615130 CCTHOLXMAPSESH-VAWJCMALSA-N 419.541 5.830 0 50 HKAA Clc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 28064701 DHTDFZUEEVVCCL-HXUWFJFHSA-N 421.978 6.881 0 50 HKAA CCN(Cc1cccc2cccnc12)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 55088205 OFCIMLLGJKIIDU-HSZRJFAPSA-N 417.597 5.020 0 50 HKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@@H]21 100648095 YKTVDFRFGDGFHY-RNRVQEDPSA-N 402.277 5.487 0 50 HKAA C[C@H](OC(=O)[C@H]1CC=CC[C@H]1C(=O)Nc1ccccc1)C(Cl)=C(Cl)Cl 253390140 BXSQLUIEEBKEIP-YUTCNCBUSA-N 402.705 5.025 0 50 HKAA Cc1ccsc1[C@@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 299784665 PCTQYTPBDSNAFP-KRWDZBQOSA-N 417.939 5.257 0 50 HKAA O=C(NCc1ccc(Cl)cc1)N1CCCCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875306297 ZRLNRBCVIMXCSE-LJQANCHMSA-N 410.867 6.186 0 50 HKAA Cc1sc(-c2ccco2)nc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822864 SFSAEEUZYSTZMW-UHFFFAOYSA-N 402.903 5.049 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCCCC3)cc1 1104438 FZMHRYXBRJNCIW-UHFFFAOYSA-N 424.522 5.513 0 50 HKAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 1117460 GKYVMZTWQYFNQG-UHFFFAOYSA-N 417.292 6.100 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4cc5ccccc5oc4=O)cc3)nc2c1 1205632 YFXFHWZETOELKW-UHFFFAOYSA-N 410.429 5.470 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)ccc1Cl 1206327 VGGNESITBLDDGX-UHFFFAOYSA-N 408.841 5.180 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc1 2066725 CPBRTESNYFLWKJ-UHFFFAOYSA-N 413.589 6.419 0 50 HKAA O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)c1ccc(F)cc1 2370473 ZSULYCCIRPWICW-UHFFFAOYSA-N 410.948 5.598 0 50 HKAA CC(C)c1nc2cc(C(=O)N[C@@H](c3ccncc3)c3ccc(Cl)cc3)ccc2o1 11665039 PEKHRMCEGLDIGI-OAQYLSRUSA-N 405.885 5.519 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccccc3F)CC2)c1 12590410 XNGUSYTXBFERCT-UHFFFAOYSA-N 418.512 5.352 0 50 HKAA CCc1ccccc1NC(=O)N1CCC[C@H](C(=O)c2ccc3cc(OC)ccc3c2)C1 15064682 QRQASOXVJHHCFR-QFIPXVFZSA-N 416.521 5.538 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cccnc3Cl)c3cc(C)ccc3n2)cc1 17082300 PIMOXUFBCHJOSM-UHFFFAOYSA-N 401.897 6.073 0 50 HKAA O=C1[C@@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 18155763 UQVFRDYSNFTPFB-CJRSTVEYSA-N 415.920 5.807 0 50 HKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20603990 IBOMKMSWULQNEA-UHFFFAOYSA-N 423.488 6.327 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C([C@@H](C)OC(C)=O)=CC[C@H]32)C1 253611627 MCTOSEWKAVRIKS-CVSKDWQDSA-N 400.559 5.369 0 50 HKAA O=C1C[C@H](c2ccc(F)c(Cl)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415601 RMQPAJNIZZUOGG-QGZVFWFLSA-N 422.862 6.095 0 50 HKAA FC(F)(F)c1cccc(-c2nn3c(CSCc4ccccc4)nnc3s2)c1 1772491190 YNDZWNSMKPWCFU-UHFFFAOYSA-N 406.458 5.305 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875306302 ZWSPITSQVWCXES-QGZVFWFLSA-N 416.365 6.483 0 50 HKAA O=C(Nc1ccc2nc(-c3ccccn3)oc2c1)N[C@H]1C[C@H](c2ccccc2Cl)C1 1875318925 ZXZBXKJJPUVOQW-KOMQPUFPSA-N 418.884 5.611 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)COc1ccccc1 662963 OWLCKPHVAKHUEK-UHFFFAOYSA-N 409.507 5.226 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3cc(Br)ccc3n2)cc1 689056 BUINKVDPRACLIU-UHFFFAOYSA-N 422.282 5.521 0 50 HKAA COc1ccccc1Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2C)cs1 853329 DLLKDLFPBARGCC-UHFFFAOYSA-N 422.535 5.580 0 50 HKAA aggregator Cc1cc(NC(=O)c2cccc3ccccc23)c(C)cc1I 1120350 JEYPRMPQAZDDGO-UHFFFAOYSA-N 401.247 5.314 0 50 HKAA O=C(Nc1ccc(F)cc1)C(Nc1ccc(F)cc1)(c1ccccc1)c1ccccc1 2730484 BWUZDNWFAXNUNS-UHFFFAOYSA-N 414.455 5.959 0 50 HKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1csc(C)c1C 2770570 REJFVMBIDUANTN-UHFFFAOYSA-N 419.955 6.176 0 50 HKAA CC(C)N(C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(C)C 2824625 QPCOWILFDTZRCC-UHFFFAOYSA-N 424.548 6.615 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1Cc1ccccc1)CCCC3 2957532 OETACMHYGZHSGG-UHFFFAOYSA-N 418.587 5.677 0 50 HKAA CC(C)(C)c1cc(-n2c(-c3ccccc3O)nc3ccccc32)cc(C(C)(C)C)c1O 4855404 VSDYLZWQWPLRAV-UHFFFAOYSA-N 414.549 6.699 0 50 HKAA C[C@H]1CCC[C@@H](C)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4859476 NYSJESQNLHOFRH-DAYGRLMNSA-N 405.369 5.725 0 50 HKAA COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1c1cc(Cl)ccc1Cl 5073989 KMSLZIBYHNURLF-HXUWFJFHSA-N 415.295 6.497 0 50 HKAA Cc1ccc([C@](O)(CN(Cc2ccccc2)C(=O)c2ccccc2)c2ccccc2)cc1 5101858 GKJXGZPXPQCWAS-LJAQVGFWSA-N 421.540 5.574 0 50 HKAA O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1sc1nc(C(F)F)cc(C3CC3)c12 8419174 CRNNXRMYSTUUJQ-UHFFFAOYSA-N 403.841 5.668 0 50 HKAA Cc1cccc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)n1 12306087 UCMNBRHOHXNBRN-JOCHJYFZSA-N 424.548 5.389 0 50 HKAA O=c1[nH]c2ccccc2cc1CN1CC[C@H](c2cccc(F)c2)Sc2ccccc21 15000532 NEKIQSJIQWZCIX-HSZRJFAPSA-N 416.521 5.911 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccs2)c1OC 20449295 QKZDIYQOYMOWRP-HSZRJFAPSA-N 404.535 5.394 0 50 HKAA Cc1ccccc1N1CCC(N2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)CC1 39515272 QBDXBWYVKHVUEM-OAQYLSRUSA-N 423.576 5.234 0 50 HKAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)C[C@@H](c1ccc(Cl)cc1)CC2=O 253495429 DHOOODNNCUYPSY-CYBMUJFWSA-N 423.299 6.297 0 50 HKAA O=C1C[C@H](C2=Cc3ccccc3OC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586031 PCHGZMUNUILARD-OAQYLSRUSA-N 406.485 5.591 0 50 HKAA biogenic FC(F)Oc1cc(SC(F)(F)F)cc(Br)c1Br 263622897 BTZWKILYEOSAIK-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA FC(F)(F)c1ccc(=N[C@@H](CC2CCCC2)c2ccccc2)[nH]c1C(F)(F)F 1875342950 AUAGBNREOADRSE-INIZCTEOSA-N 402.382 6.275 0 50 HKAA COc1cccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc3c2CCCC3)c1 728989 KOQVASYOUKFJPY-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA COc1ccc(Oc2coc3cc(OC(=O)c4ccc(C)cc4)ccc3c2=O)cc1 945041 MCOMNBIQUYRWIM-UHFFFAOYSA-N 402.402 5.122 0 50 HKAA biogenic COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1 1217182 MOWZLAZRWDAETA-UHFFFAOYSA-N 420.625 5.282 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c1 1781057 FVOYOEQDIIGWFB-UHFFFAOYSA-N 409.526 5.625 0 50 HKAA COc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccncc2)cc1 2832733 LWZUNJDQWYWNEF-VMPITWQZSA-N 400.507 5.143 0 50 HKAA Clc1ccc(-c2nnc(Sc3nc4ccccc4s3)c3ccccc23)cc1 2949025 KUWBLWBMWZWQGP-UHFFFAOYSA-N 405.935 6.711 0 50 HKAA Fc1ccc(N2N=C(/C=C/c3ccc(Cl)cc3)C[C@@H]2c2ccc(Cl)cc2)cc1 4031148 YSUFTJSNIQYOSA-SAZGEIKLSA-N 411.307 7.153 0 50 HKAA Cn1c2ccccc2c2nnc(SCCCC(=O)c3ccc(C(C)(C)C)cc3)nc21 4593600 NLFMOXCVBCUNJO-UHFFFAOYSA-N 418.566 5.569 0 50 HKAA O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(Cl)cc1Cl 4706861 WVVLPLOURHSNCN-UHFFFAOYSA-N 413.329 5.691 0 50 HKAA O=c1oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2c2c1CCCC2 5947084 BQAMJAWOYFAHDN-UHFFFAOYSA-N 412.485 5.830 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(C(=O)c2ccc(Cl)s2)C1 11841843 PGLWRTNPKBAQMH-CQSZACIVSA-N 408.926 5.120 0 50 HKAA COc1ccc(/C=C(/NC(=O)c2cccc(Cl)c2)C(=O)Nc2cccc(C)c2)cc1 15722613 PHIKEBOHAWYMNL-HYARGMPZSA-N 420.896 5.067 0 50 HKAA CC(C)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 19893447 QHNQNUOKROZDAD-MJGOQNOKSA-N 405.723 5.628 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cc1OC 20615169 ZVNIWXWVMNYGAF-UHFFFAOYSA-N 409.436 5.410 0 50 HKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257349279 MYXPLINCZQMSCW-NFHZJXKJSA-N 406.610 7.044 0 50 HKAA CCOc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3Cl)sc2c1 671848 HFQLUQCEZRXNAQ-UHFFFAOYSA-N 413.351 5.733 0 50 HKAA CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3ccc(Cl)cc3)nc12 727375 QRYGYJVSXSUYSS-UHFFFAOYSA-N 408.933 5.154 0 50 HKAA O=Cc1ccc(O[C@@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 731987 ULWNADHCMNOVAA-LJQANCHMSA-N 422.695 5.157 0 50 HKAA S=c1nc(-c2ccc(Br)cc2)n(C[C@@H]2CCCO2)c2c1CCCC2 1077154 HPKIKPRIGGYGGF-HNNXBMFYSA-N 405.361 5.100 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCC2 1214072 NLBQOQFZAGPGFR-UHFFFAOYSA-N 420.534 5.069 0 50 HKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2079408 GJCDHWDHERLPQR-UHFFFAOYSA-N 418.290 6.192 0 50 HKAA CC1(C)c2ss/c(=N\c3ccc(Cl)cc3)c2-c2cccc3c2N1C(=O)C3=O 2212864 QNOGGIFDJOMAKO-PYCFMQQDSA-N 412.923 5.140 0 50 HKAA Clc1ccc2c(c1)C1=C([C@@H](c3cccs3)N3NC=NC3=N1)[C@@H](c1ccccc1)O2 2256643 MKAZSGCJLVNLBJ-NHCUHLMSSA-N 418.909 5.206 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(OC(F)F)cc3)cc(C(F)(F)F)c12 2733935 YTLNBSZQMRCLRV-UHFFFAOYSA-N 419.353 6.016 0 50 HKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccc(Cl)c(Cl)c1 2841390 GXMHZUVYONKDKO-UHFFFAOYSA-N 423.679 5.504 0 50 HKAA COc1ccc(CC(=O)Nc2ccc(-c3noc(/C=C/c4ccccc4)n3)cc2)cc1 4729101 MBDQRXVVGFMCRU-CXUHLZMHSA-N 411.461 5.097 0 50 HKAA S=C1NC(C23CC4CC(CC(C4)C2)C3)=C[C@@H](c2ccc(Br)cc2)N1 4748386 DUEQTGZEMRCPSH-UTNBAMHJSA-N 403.389 5.068 0 50 HKAA Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2cccc(Br)c2)cc1 4984884 IGOGDFSWMAPPEE-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA CCCCCCc1cc2c(=O)c(-c3nc(C)cs3)c(C(F)(F)F)oc2cc1O 5502466 IVPWWDZIWKJNFB-UHFFFAOYSA-N 411.445 6.072 0 50 HKAA C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 8218968 GMBQZIIUCVWOCD-WWASVFFGSA-N 416.646 5.794 0 50 HKAA endogenous,in-man O=C(c1ccc2ccccc2c1)[C@@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 12717742 OBHGERXZPAWPSF-HSZRJFAPSA-N 410.517 5.375 0 50 HKAA Cc1[nH]c2ccccc2c1C(c1ccccc1OCC(=O)O)c1c(C)[nH]c2ccccc12 15016629 XMKYVIUMPHHXOD-UHFFFAOYSA-N 424.500 5.910 0 50 HKAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 17143557 ZRLFIXJRKNCCHY-ASDGIDEWSA-N 421.496 5.132 0 50 HKAA O=C(c1ccc2c(c1)c1ccccc1n2CCCCCF)c1cccc2ccccc12 299817204 LYDDINAZVHIBGP-UHFFFAOYSA-N 409.504 7.319 0 50 HKAA in-vitro CCc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 1775965123 FMZBNLZVEBQSFZ-UHFFFAOYSA-N 423.456 5.252 0 50 HKAA Oc1nc2ccccc2cc1-c1noc(-c2cccc(-c3c(F)cccc3F)c2)n1 1875342469 SUXYVSBWDOCXST-UHFFFAOYSA-N 401.372 5.603 0 50 HKAA FC(F)(F)Oc1ccccc1-c1ccc(-c2nc(-c3ccccc3Cl)c[nH]2)o1 1875365150 QGJQPRQNMZNDKO-UHFFFAOYSA-N 404.775 6.556 0 50 HKAA O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(Br)o1 669432 KNKWLJUKBIKBDT-UHFFFAOYSA-N 418.099 5.725 0 50 HKAA O=C(Nc1ccc2c(c1)OCCO2)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 994709 OGFYKWMRWXCQBM-UHFFFAOYSA-N 416.864 5.579 0 50 HKAA COc1ccc(CCNC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1OC 1066144 ROUJTGYQHKASAJ-UHFFFAOYSA-N 421.562 5.277 0 50 HKAA CCCCCc1ccc(-c2ccc(-c3noc(-c4ccccc4Cl)n3)cc2)cc1 2074817 WFPPZZGQRLULSJ-UHFFFAOYSA-N 402.925 7.457 0 50 HKAA Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccccc3Br)o2)c1 2762361 VVKCSHGBVBGPTF-UHFFFAOYSA-N 400.272 5.490 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)C(C)(C)C)ccc3o2)cc1Cl 2825645 MBSFHBMQBINVTR-UHFFFAOYSA-N 401.919 5.316 0 50 HKAA Cc1ccc([C@H]2C(=O)C[C@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1Cl 2846313 PBGQTXSHIJVDRF-QPPBQGQZSA-N 413.904 5.977 0 50 HKAA O=C1OC(c2cccc(Cl)c2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1 2989957 VZVQJRJHXCAWMO-UDWIEESQSA-N 421.811 5.043 0 50 HKAA O=C(COc1ccccc1)Nc1nc(C(c2ccccc2)c2ccccc2)cs1 5028160 XVLBDUWGXRNFQR-UHFFFAOYSA-N 400.503 5.341 0 50 HKAA CCOC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1-n1cccc1 8846726 AYYDNJXPWPUHOP-UHFFFAOYSA-N 424.525 6.598 0 50 HKAA O=C(c1cccnc1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 14992509 DJDGZHVVRDOZQR-UHFFFAOYSA-N 404.485 5.385 0 50 HKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@H]2c2ccco2)n1 17094157 MLDCEPZAPPDOII-AICYPDIBSA-N 424.888 5.179 0 50 HKAA CC[C@@H](C)CN1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 39420780 JADHVJMOVYSPGN-KNQAVFIVSA-N 400.570 5.740 0 50 HKAA COc1cc2cc(CN(C)Cc3ccno3)c(-c3cccc(Cl)c3)nc2cc1OC 72473998 BEOMIKSQIWFFLD-UHFFFAOYSA-N 423.900 5.192 0 50 HKAA CCCC1CCC(c2ccc(-c3ccc(-c4ccc(CC)cc4)c(F)c3)cc2)CC1 90414813 LISSPHZBHDPEMP-UHFFFAOYSA-N 400.581 8.796 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cccc2cnccc12 169919237 CXWDLSVYNFAQQW-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA CC(C)c1sc(Cl)nc1C(=O)N[C@H](c1ccccc1)c1nc2ccccc2[nH]1 334160931 OZUUFTHFFHRQAJ-MRXNPFEDSA-N 410.930 5.316 0 50 HKAA O=C1C[C@@H](c2ccc3ncccc3c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415497 LXKNWTLTHFVBHB-NRFANRHFSA-N 421.475 5.851 0 50 HKAA 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@]12C 1772820520 INBGSXNNRGWLJU-WFYJKVFESA-N 402.663 6.504 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccccc3C(F)(F)F)o2)nc1-c1ccccc1Cl 1875365509 MAWUYEGWFUOMCB-UHFFFAOYSA-N 402.803 6.984 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccccc1 625373 DIPOUGVOVMZWKO-UHFFFAOYSA-N 405.910 5.563 0 50 HKAA Cc1cc(C)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(C)c1 943769 RYVQXKQXDURGHZ-UHFFFAOYSA-N 401.329 5.750 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)N[C@@H](C)c3ccncc3)cc(-c3ccncc3)nc12 1073640 ZUOOGNBGSYYHLJ-HNNXBMFYSA-N 402.885 5.145 0 50 HKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)Nc1ccc(F)c(Cl)c1 1109375 KJBMCIGWVPZQON-UHFFFAOYSA-N 407.923 5.093 0 50 HKAA CCOc1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 1129550 HQEQBKQEQYEGBC-UHFFFAOYSA-N 422.435 5.293 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1Cl 1191953 MUTRXORYYVMSRE-UHFFFAOYSA-N 410.832 5.938 0 50 HKAA CC(C(=O)Nc1cccc(-c2nc3ccccc3o2)c1)(c1ccccc1)c1ccccc1 2056996 SHVOYHHSTGBTAS-UHFFFAOYSA-N 418.496 6.440 0 50 HKAA CCOC(=O)N[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(Cl)(Cl)Cl 2141178 HMVHPNQZGISXTR-SECBINFHSA-N 415.915 5.468 0 50 HKAA CCCCOc1ccc(-n2sc3c(c2=S)-c2ccc(C)cc2NC3(C)C)cc1 2885680 JWYSVRMCGHFYOK-UHFFFAOYSA-N 410.608 7.083 0 50 HKAA Cc1ccc(-n2c(/C=C/c3c(C)n(C)c4ccccc34)nc3ccccc3c2=O)cc1 4619809 CBUZKAZCNXKPJB-WUKNDPDISA-N 405.501 5.665 0 50 HKAA Brc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 4743562 MDNLCJQJOKTISX-IFMALSPDSA-N 405.295 5.691 0 50 HKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(=O)o1 5612101 REBZSKNSOWQRKA-JOCHJYFZSA-N 405.519 6.135 0 50 HKAA biogenic Cc1cccc(C)c1OCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1 8682441 GWARILNLMAZHMZ-UHFFFAOYSA-N 419.959 5.118 0 50 HKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(SC)cc1 11663773 URUDLKPEQVPNHO-DEOSSOPVSA-N 402.567 5.254 0 50 HKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 12196399 CAIUBUCRIYIULJ-RXVVDRJESA-N 424.909 5.430 0 50 HKAA Fc1ccc2cc(CNCc3cccnc3)c(OCc3ccccc3Cl)nc2c1 12210444 AVYQHLAWNURQDQ-UHFFFAOYSA-N 407.876 5.291 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118914006 XGZQDBRFMPJPBO-AKAKXLQSSA-N 410.598 6.032 0 50 HKAA biogenic Cc1ccc(-c2nc(C)c([C@@H](C)NC(=O)Cc3c(C)[nH]c4ccccc34)s2)cc1 170623102 GSUSRLKDBSANHM-MRXNPFEDSA-N 403.551 5.637 0 50 HKAA C[C@@]12C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 629970 AWDPARDQOMRTRR-JWVISUDPSA-N 415.492 5.627 0 50 HKAA COc1ccc(N(C=O)[C@H](C(=O)Nc2c(C)cccc2C)c2ccc(Cl)cc2)cc1 722042 CWWAOMFFPKZYCZ-QHCPKHFHSA-N 422.912 5.308 0 50 HKAA COc1cc(/C=C/C(=O)N2c3ccccc3Sc3ccccc32)cc(OC)c1OC 1115431 WQJPOPNVRGHDCW-OUKQBFOZSA-N 419.502 5.555 0 50 HKAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c1 2884958 LFEIORQDWRXQFA-UHFFFAOYSA-N 405.519 5.635 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Cl)c(Cl)c1 2933537 KXRFMRQIFUTZNZ-UHFFFAOYSA-N 415.301 6.228 0 50 HKAA Cc1cccc(C)c1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 4796070 QRRQIEXXJCTWKE-UHFFFAOYSA-N 407.080 5.868 0 50 HKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)CSCc4ccccc4)cc3)o2)cc1 4807770 JPRPVQMJNIHTKV-UHFFFAOYSA-N 415.518 5.584 0 50 HKAA CC[C@@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1 4951115 FILLLJFDCLPDFW-UIOOFZCWSA-N 411.586 5.409 0 50 HKAA biogenic CCC[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 5591430 CYGFBDPINSJTHV-FCHUYYIVSA-N 411.332 6.816 0 50 HKAA Cc1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c(C)c1 5613783 WZSNTHQEAXWJEY-UHFFFAOYSA-N 412.577 6.010 0 50 HKAA C[C@@H](CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1 11944955 RGLLOWQRRCGTIA-SFHVURJKSA-N 422.960 5.229 0 50 HKAA O=C(NC[C@@H]1CCCN(Cc2sc3ccccc3c2Cl)C1)c1cccs1 12076615 PSBWRIWYDCBQRV-AWEZNQCLSA-N 404.988 5.258 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C[C@H]2CC=CCC2)CC1 12301016 MLBCRRGJFPBSNC-IBGZPJMESA-N 414.553 5.237 0 50 HKAA Cc1ncsc1CCC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 14958231 ILNROYRPQCHFHO-QFIPXVFZSA-N 418.562 5.173 0 50 HKAA FC(F)(F)c1cccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c1 14972053 AGIWAXVIVYJIPU-QHCPKHFHSA-N 424.470 5.421 0 50 HKAA COc1ccccc1-c1cc(C(F)F)c2c(C)nn(Cc3ccccc3Cl)c2n1 20604138 QXNMBIZWSXYXIS-UHFFFAOYSA-N 413.855 6.055 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C[C@H]2CC=CCC2)CC1 20857249 KDNXWGVVRBQHPB-IBGZPJMESA-N 415.537 5.502 0 50 HKAA Fc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1Br 25782210 GFXLXCXDLLXLJR-UNMCSNQZSA-N 423.285 5.831 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)Cc1ccc2nsnc2c1 55225191 HWIUCWSKVSYUOK-UHFFFAOYSA-N 400.507 5.440 0 50 HKAA CCOc1cc(CNc2ccc(OC)cc2)ccc1OCC(=O)Nc1cccc(C)c1 409268027 YUZMHYHPEBAWQZ-UHFFFAOYSA-N 420.509 5.032 0 50 HKAA Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(CC(C)C)cc1 655464 HEQQWHXINGMJPC-UHFFFAOYSA-N 415.609 5.505 0 50 HKAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1 1002239 ZAVDYIDKWMWZPF-LJQANCHMSA-N 404.297 5.034 0 50 HKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)-c1ccccc1C2=O 2078586 XDTUURTXADSHIG-HHHXNRCGSA-N 418.448 5.679 0 50 HKAA CC[C@@H](NC(=O)c1ccc(COc2ccccc2Cl)cc1)c1ccc(C(C)C)cc1 2112905 MPRBKWAUUISTLZ-XMMPIXPASA-N 421.968 6.924 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1 4655034 RZFHLOLGZPDCHJ-XZXLULOTSA-N 424.669 8.601 0 50 HKAA endogenous,in-man CCOC(=O)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1OC 4761508 CAUKFPIHECWCRD-UHFFFAOYSA-N 404.466 5.034 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1)c1ccco1 5073042 XELWRSCXHCRENK-UHFFFAOYSA-N 406.825 5.698 0 50 HKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(C/C(C)=C/c2ccccc2)C3)n1 11783437 MOVLJSXOPVCZFT-XMHGGMMESA-N 416.521 5.064 0 50 HKAA CC[C@@H](NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccncc1 11821893 UDDDMEZOKHPZKC-LJQANCHMSA-N 405.885 5.348 0 50 HKAA O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(Cc1ccc(-c3ccco3)cc1)CC2 12098998 DZZTUKYFNHSZHT-JOCHJYFZSA-N 404.485 5.327 0 50 HKAA Cc1ccc(C)c(C(=O)N2CCC[C@H](c3ncncc3-c3ccccc3Cl)C2)c1 12100106 RSVCZEGXHBCBIQ-SFHVURJKSA-N 405.929 5.434 0 50 HKAA CCCc1sc(N(C(=O)CC)c2ccc(C(=O)O)cc2)nc1-c1ccc(OC)cc1 16285812 FQBXAAJZZLGXBR-UHFFFAOYSA-N 424.522 5.544 0 50 HKAA O=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1Cl 229901967 XSWOYSLTOJPIPW-UEVCKROQSA-N 424.972 5.382 0 50 HKAA O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)OCC1c2ccccc2-c2ccccc21 399830111 IWDQSRGBOLDOST-UHFFFAOYSA-N 421.880 5.176 0 50 HKAA Cc1cc(CNc2cc(N(C)c3ccccc3)ncn2)ccc1Oc1ccc(F)cc1 1875279456 JBGIPNRZPAVUSM-UHFFFAOYSA-N 414.484 6.096 0 50 HKAA O=C(c1cccc(Nc2ccccc2)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822923 WXWWNLDSLRQZPH-UHFFFAOYSA-N 406.913 5.767 0 50 HKAA CC(=O)c1cccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)c1 674763 ZVXTYIOPFMXGFK-UHFFFAOYSA-N 404.304 5.101 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Br 943514 QQGVWHSVBVKSHV-XVNBXDOJSA-N 401.087 5.416 0 50 HKAA Cc1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1C 943895 PZNJMQYBWVOXQY-UHFFFAOYSA-N 417.328 5.207 0 50 HKAA CCc1ccc(OCc2nc(Cc3ccc(Cl)cc3)no2)c(Br)c1 1123179 SNXNERANIGJONA-UHFFFAOYSA-N 407.695 5.218 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 1125492 PGSZAYONWINNDI-VIFPVBQESA-N 413.326 5.011 0 50 HKAA COc1ccc(-c2csc(NC(=O)COc3ccc(Cl)c(Cl)c3)n2)cc1 1167259 YJHZGPZJCQVQTE-UHFFFAOYSA-N 409.294 5.143 0 50 HKAA Cc1cc(Br)c(OC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1C 2167813 LRGYSDVECIJTHG-UHFFFAOYSA-N 422.628 6.349 0 50 HKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1Cl 2806223 RUSXLTXCEMIGPS-UHFFFAOYSA-N 409.725 6.079 0 50 HKAA O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(Cl)cc1Cl 2847286 KOGWXKHPKGZRIB-UHFFFAOYSA-N 419.519 5.531 0 50 HKAA O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccccc1Cl 2854608 BWGHVRZUUAAHLJ-UHFFFAOYSA-N 423.847 5.547 0 50 HKAA CC(=O)c1sc(N2N=C(c3ccc(CC(C)C)cc3)C[C@H]2c2ccco2)nc1C 4481034 AZXPAZHSQRLREI-FQEVSTJZSA-N 407.539 5.801 0 50 HKAA CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C12CC3CC(CC(C3)C1)C2 4578101 DTQXNSVFABOJQH-VLZNNYHMSA-N 402.387 5.267 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 4854191 JYEFPAIQNHCQBF-PXNSSMCTSA-N 401.318 6.297 0 50 HKAA CCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(Cl)cc1Cl 6265386 ZMQIKALRCJXHEP-BJOHPYRUSA-N 400.331 5.031 0 50 HKAA CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 38253524 HCXVJBMSMIARIN-JIABODFNSA-N 412.702 7.801 0 50 HKAA Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1 72140651 AJVKFRXQABOYJN-UHFFFAOYSA-N 416.529 5.390 0 50 HKAA CCCCn1c(=O)c(C(=O)Nc2ccc(Cl)cc2Cl)c(O)c2ccccc21 100485713 SDXCZGRCDDZSST-UHFFFAOYSA-N 405.281 5.066 0 50 HKAA C[C@](O)(C(=O)N[C@H](c1ccc(Cl)cc1)c1cccc2ccccc12)C(F)(F)F 2325853301 KZPMMPFGMARLSS-QUCCMNQESA-N 407.819 5.012 0 50 HKAA COc1cc2c(cc1CNC(=S)Nc1c(C(C)C)cccc1C(C)C)O[C@@H](C)C2 2325862561 ZDASFPKPGACQFV-INIZCTEOSA-N 412.599 5.752 0 50 HKAA CCc1ccccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccc(OC)cc3)nc12 649074 YTDZVUYMONFUCT-UHFFFAOYSA-N 422.435 5.157 0 50 HKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ccccc1 1188010 JKILXBLLWSHKLM-UHFFFAOYSA-N 403.550 5.384 0 50 HKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccncc2)cc1 1474828 OQBXPTYDKHXLMQ-UHFFFAOYSA-N 420.925 5.266 0 50 HKAA Cc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)Oc2cc(C)ccc2C)c1 1693914 MDHAARLWBHZGIP-UHFFFAOYSA-N 410.450 7.182 0 50 HKAA CC(C)(C)CC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc2c1 1777093 UHIPMXNSBRDFMT-UHFFFAOYSA-N 405.277 6.108 0 50 HKAA C[C@H]1CCCCN1C(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N 2871508 ZNGZEPDCRVHHNX-LBPRGKRZSA-N 419.472 5.579 0 50 HKAA Cc1nnc(Nc2ccc(C(=O)Nc3c(Cl)cccc3Cl)cc2)c2ccccc12 2939347 JWUYLMOHGWIUQQ-UHFFFAOYSA-N 423.303 6.241 0 50 HKAA C[C@H](NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2)c1ccccc1 2965386 CFJAHFLDXQFDRY-HNNXBMFYSA-N 422.525 5.509 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CC[C@H](C(C)(C)C)C2 2985119 YGJCUOHLKJEKNG-ZDUSSCGKSA-N 418.990 6.153 0 50 HKAA Cc1occc1C(=O)Nc1ccc(Cc2ccc(NC(=O)c3ccoc3C)cc2)cc1 4892131 WOJMZLFYUKNALU-UHFFFAOYSA-N 414.461 5.585 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)[C@@H]2CC=CCC2)CC1 15065195 VZDBMDFUQKJWHT-LJQANCHMSA-N 422.956 5.540 0 50 HKAA CSCCCN1CCC(C(=O)Nc2ccc(-c3cc4ccccc4[nH]3)cc2)CC1 20997807 QXFQJXJKCOESFX-UHFFFAOYSA-N 407.583 5.239 0 50 HKAA Cc1cc(C)c(-n2cccc2CNC2CCN(CCc3ccccc3)CC2)c(C)c1 22077804 WROOLCRGWWDIBZ-UHFFFAOYSA-N 401.598 5.199 0 50 HKAA c1ccc(-c2ccc(/N=c3/scc(-c4ccccc4)n3Cc3ccco3)cc2)cc1 102309061 UXQYGEYDXAAYBZ-CYYJNZCTSA-N 408.526 6.757 0 50 HKAA 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@@]12C 253498003 YMMFNKXZULYSOQ-WEZFJHSXSA-N 420.678 5.554 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(C)cc2)cc1 856906 GWHPTTXHJXGPKT-UHFFFAOYSA-N 403.522 5.367 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OC/C=C/c3ccccc3)cc12 1799031 YRBQNKDZCPGMFG-JXMROGBWSA-N 415.283 5.773 0 50 HKAA Cc1ccc(C(=O)Nc2ccccc2-c2ccccc2NC(=O)c2ccc(C)cc2)cc1 2074717 UWJZIBFKQRZLIN-UHFFFAOYSA-N 420.512 6.475 0 50 HKAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@]1(C)CC1(Cl)Cl 2091271 ZGSPQLBSVLTSIT-GOSISDBHSA-N 412.338 5.504 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NC4CCCCC4)c3n2)s1 2808547 MCFAWZIKYAPKGL-UHFFFAOYSA-N 422.476 5.102 0 50 HKAA CCC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccc(OCC)cc1 3666956 WKIHBOCRTNAYKS-LDUIBRKMSA-N 411.545 6.347 0 50 HKAA COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccc(C)cc3)ccc2c1=O 4916087 QJIJVNHYQDPONM-UHFFFAOYSA-N 400.430 5.305 0 50 HKAA biogenic CC[C@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1 4951113 FILLLJFDCLPDFW-FTJBHMTQSA-N 411.586 5.409 0 50 HKAA biogenic O=c1c2cc(Br)ccc2nc(/C=C/c2ccccc2O)n1-c1ccccc1 9428063 IXNITKKYYIKWNQ-JLHYYAGUSA-N 419.278 5.024 0 50 HKAA COc1cccc([C@H]2CCCN2Cc2nc(-c3cccc(OC)c3OC)oc2C)c1 12313815 HGIWSWBOPJPFHJ-OAQYLSRUSA-N 408.498 5.013 0 50 HKAA CCc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccccc1 13746484 GBWXRYYTKHVBNM-UHFFFAOYSA-N 402.317 5.779 0 50 HKAA CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)OC[C@@H](c1ccc(O)cc1O)C2=O 14780903 QUBRRXBPXPHDJO-NRFANRHFSA-N 408.494 5.180 0 50 HKAA biogenic,in-vitro O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C[C@H]1CC=CCC1)CC2 15001307 PVNDHIRRUCEZMJ-UPVQGACJSA-N 406.614 5.073 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC[C@@H](C(=O)c4cccs4)C3)c(C)o2)cc1 20785290 DJXRSSMCEHZUTC-GOSISDBHSA-N 410.539 5.205 0 50 HKAA c1ccc(CN(Cc2ccccc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 67739247 JPALJJFAMOSJKO-MHZLTWQESA-N 404.517 5.681 0 50 HKAA COc1ccccc1[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@@H]1C 101659420 VXHVUKKYMOSWJM-FLAUGNSNSA-N 401.550 5.612 0 50 HKAA CCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2ccsc2-c2sccc21 115854384 NUCIQEWGTLOQTR-WOJBJXKFSA-N 402.713 9.289 0 50 HKAA COc1cccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248184623 GSYJLKIGIRYEBM-GGAORHGYSA-N 408.860 5.730 0 50 HKAA COc1ccccc1C(=O)COC(=O)c1ccccc1NCCc1ccc(Cl)cc1 1775996380 XJYRGPYJNDKNJS-UHFFFAOYSA-N 423.896 5.043 0 50 HKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1 755489 WPYAIQCNZYPAKG-UHFFFAOYSA-N 421.975 5.238 0 50 HKAA COc1ccc(C(=O)N2c3c(C)cccc3[C@@H](Nc3ccccc3C)C[C@@H]2C)cc1 756238 ZGVYBIDDKCVOJF-CYFREDJKSA-N 400.522 5.904 0 50 HKAA Cc1ccc(C(=O)C[C@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 990081 KRDRGTIUAGJDOW-MUUNZHRXSA-N 421.496 5.156 0 50 HKAA CCOC(=O)c1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 1179785 WWEGAVZVNYYQEE-UHFFFAOYSA-N 419.264 5.386 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)oc2cc1C 1210013 YYHPUSGQTYKSAT-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA c1ccc(-c2ccc(Oc3cc(N4CCOCC4)nc(-c4ccccc4)n3)cc2)cc1 1230158 LJMLYFHWEGVUNA-UHFFFAOYSA-N 409.489 5.440 0 50 HKAA Clc1ccc(COc2ccc(Nc3ncnc4sc5c(c34)CCCC5)cc2)cc1 1910377 TVZYONKKALXFOQ-UHFFFAOYSA-N 421.953 6.546 0 50 HKAA O=C(Nc1ccc(Br)c(Cl)c1)c1sc2ccccc2c1Cl 2132186 RPLNOULUUHEBLP-UHFFFAOYSA-N 401.112 6.223 0 50 HKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc(Cl)cn2)c2ccccc2n1 2761945 RPDSJFYPJMXGNA-UHFFFAOYSA-N 403.869 5.601 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)C(c1ccccc1)c1ccccc1 2886147 IKLFTMYNNAUVRH-UHFFFAOYSA-N 419.484 5.969 0 50 HKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(Br)c2ccccc12 3000023 OHZNMLRZJQFMFP-JLHYYAGUSA-N 411.324 5.129 0 50 HKAA O=C(CSCc1c(F)cccc1Cl)NCCSc1ccc(Cl)cc1 3017514 ZYDHCFITEYGNFZ-UHFFFAOYSA-N 404.359 5.274 0 50 HKAA COc1cccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)c1 4542709 BAYBPBNWMADXQE-UHFFFAOYSA-N 400.272 5.289 0 50 HKAA N=C1S/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)N1c1nccs1 8867187 VCKAFVJPFMYTIX-CIZPVDQASA-N 421.425 5.478 0 50 HKAA CCCCN1C(=O)CC[C@@H]2CN(Cc3ccc(-c4cccc(Cl)c4)o3)CC[C@@H]21 12209222 VEJTVUAKDSNFAC-NQIIRXRSSA-N 400.950 5.213 0 50 HKAA CC(=O)c1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 15836646 ZMYBHOVMBHJISF-VKAVYKQESA-N 421.500 5.702 0 50 HKAA C[C@H](NC1C2CC3CC(C2)CC1C3)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 101845765 APOJPAZGQAQZHH-PDVSHTNRSA-N 424.072 6.981 0 50 HKAA CCOC(=O)/C(=C/c1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccn1 170605420 CNJCUEVNDOKXHH-XDJHFCHBSA-N 406.869 5.091 0 50 HKAA C[C@H]1CN(Cc2csc(Cc3ccccc3)n2)Cc2cc(Br)ccc21 2325828738 PVIUJEFCRXSMEN-HNNXBMFYSA-N 413.384 5.616 0 50 HKAA CCCSCc1ccc(-c2nc(Cc3ccc(OCc4ccncc4)cc3)no2)o1 2325878709 ZCHOKRFYZNPNME-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 1125493 PGSZAYONWINNDI-SECBINFHSA-N 413.326 5.011 0 50 HKAA Cc1cc(C)c2nc(-c3cccc(Cl)c3)c(C)c(C(=O)NC[C@H]3CCCO3)c2c1 1140573 XLNCBLQPLJYZIA-LJQANCHMSA-N 408.929 5.389 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 1144455 APXDTKKZIFBNRB-UHFFFAOYSA-N 413.546 5.269 0 50 HKAA biogenic,in-vitro Nc1c(C(=O)Nc2nc(-c3ccccc3)cs2)sc2nc3c(cc12)CCCCC3 1172053 SUSBBLWJGDCNFD-UHFFFAOYSA-N 420.563 5.523 0 50 HKAA Cc1ccc(Cc2cnc(NC(=O)COc3cccc(C(F)(F)F)c3)s2)cc1 1220158 WCUOZSNJEUYXHL-UHFFFAOYSA-N 406.429 5.079 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 2215958 ZZCFPWRIVXHKRN-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cc1 2886382 JSEXJOJVYOMZTK-UHFFFAOYSA-N 420.940 6.071 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 2982035 WLSNXODZONNVKF-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCOC(=O)c1ccc(NC(=O)C[C@H](c2ccccc2)c2ccc(OC)cc2)cc1 2997871 JKONVGHHRTUTPR-HSZRJFAPSA-N 403.478 5.033 0 50 HKAA Fc1cccc([C@H]2CCN(Cc3ccc4nccnc4c3)c3ccccc3S2)c1 11786157 KXLNTONUDXLJTF-HSZRJFAPSA-N 401.510 6.013 0 50 HKAA COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2ccc3ccccc3c2)cc1 12655391 RMWPKRNJPRNRBJ-UQQQWYQISA-N 422.484 5.258 0 50 HKAA Clc1ccccc1N1N=C(c2ccc(Br)cc2)C[C@@H]1c1cccs1 16671524 MPZUIQUGEROABU-GOSISDBHSA-N 417.759 6.520 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 19912949 JUUOLDXKOAQXNB-IFMALSPDSA-N 423.285 5.831 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCCCO2 118915958 CPAQRVPTPVTARH-WKYNNBDQSA-N 400.603 5.468 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]32)C1 253502137 JBALICPRCDQXRA-LLYVYRDVSA-N 416.602 5.998 0 50 HKAA O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc3c(c2)CCCC3)on1 2050024817 ARXXKMCPHLPFBX-UHFFFAOYSA-N 424.500 5.943 0 50 HKAA FC(F)(F)[C@H]1CN(Cc2cc(Br)cc3cccnc23)c2ccccc2N1 2325826933 QHMPRVSCCDVWTN-QGZVFWFLSA-N 422.248 5.360 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC(F)F)cc1 952907 CSZRALJBKHMHQU-UHFFFAOYSA-N 417.433 5.446 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC 1012195 LREJIJGLVXLUAB-ONNFQVAWSA-N 400.887 5.133 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)/C=C/c1ccccc1 1190574 VSNMBGYVENQPSX-WYMLVPIESA-N 413.502 5.330 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2082058 TVRVHEYGNXUBOW-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccccc1C(F)(F)F 2142473 JNKYZALUKXGGKH-UHFFFAOYSA-N 408.601 6.041 0 50 HKAA CCOP(=O)(OCC)c1nc2c(C)cccc2c(Nc2ccccc2C)c1Cl 2701444 IAMUOOVUKPEUGK-UHFFFAOYSA-N 418.861 6.140 0 50 HKAA CCc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc3sc(C)nc3c2)o1 11974767 MXIYQQCPAQAKSL-LJQANCHMSA-N 409.555 5.001 0 50 HKAA COc1ccc(N[C@@H]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1OC 12308264 GUPKNSOUJGGHSQ-HSZRJFAPSA-N 416.521 5.088 0 50 HKAA COCc1cc(C)nc2sc(-c3nnc(-c4ccccc4)o3)c(-n3cccc3)c12 12445398 QZZTVMNFUMMOMJ-UHFFFAOYSA-N 402.479 5.259 0 50 HKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccc4ccccc4c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biogenic Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NNc3ccc(F)cc3)cc12 301240183 MFXCDALDAKINGH-UHFFFAOYSA-N 414.893 5.004 0 50 HKAA O=C1C[C@@H](c2ccc3c(c2)OCO3)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415554 PBDWPNDOTLMPDL-SFHVURJKSA-N 414.436 5.032 0 50 HKAA COc1ccc([C@@H](NCc2cc3c(C)cccc3[nH]2)c2ccccc2Cl)c(OC)c1 1875320218 LLPRVTOQNWSDPV-VWLOTQADSA-N 420.940 6.026 0 50 HKAA CC[C@H]1c2ccsc2CCN1C(=O)Nc1nc2ccc3nc(C)sc3c2s1 1875327661 DYKWXJOFGWUMJS-AWEZNQCLSA-N 414.581 5.817 0 50 HKAA COC(=O)[C@@H](Sc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1Cl 2325825237 JICNEQUEPJZPRG-AWEZNQCLSA-N 403.237 5.154 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1[C@H](C(F)(F)F)[C@H]2CC[C@H]1O2 2325863391 HXYJPTKOHSVKCD-ZJPYXAASSA-N 411.807 5.427 0 50 HKAA Fc1cc2ccc(CNCc3ccc(-n4cnc5ccccc54)cc3)nc2cc1F 2325873392 FWLZJEHUKCUBJZ-UHFFFAOYSA-N 400.432 5.142 0 50 HKAA Cc1nc(SCc2ccc(Br)cc2)nc(O)c1Cc1ccccc1 1061536 RWXAVNRVOSXMFI-UHFFFAOYSA-N 401.329 5.136 0 50 HKAA CCOC(=O)CCc1c(C)c2ccc(OCc3cccc(Cl)c3)c(C)c2oc1=O 1118985 NAOBRURQHWEYTO-UHFFFAOYSA-N 414.885 5.138 0 50 HKAA biogenic COc1ccc(Cc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 1300277 HPHKPXGZKOLCHZ-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA C[C@@H](Oc1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 1310293 FPFKHHSZIHLJJS-SNVBAGLBSA-N 409.298 5.629 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(Cl)cc1Cl 2068749 JIFFGUDTXBKLNZ-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA COc1ccccc1C(=O)N1c2ccccc2[C@](C)(c2ccc(Cl)cc2)CC1(C)C 2295300 RMBARTZIUXHPOY-SANMLTNESA-N 419.952 6.484 0 50 HKAA Cc1c(OCC(=O)c2ccc(Cl)c(Cl)c2)ccc2c3c(c(=O)oc12)CCC3 2841761 ZZNJUQOATXCJLY-UHFFFAOYSA-N 403.261 5.159 0 50 HKAA O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1cccc(Br)c1 4154560 NIGUVQJBUGVDHP-UHFFFAOYSA-N 400.272 5.092 0 50 HKAA aggregator Cc1[nH]c2ccccc2c1C(c1cccc2ccccc12)c1c(C)[nH]c2ccccc12 4752232 NEOPHLUKMUWAAI-UHFFFAOYSA-N 400.525 7.599 0 50 HKAA CC(C)CCC[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 5758870 MCKLJFJEQRYRQT-APGJSSKUSA-N 402.663 6.504 0 50 HKAA biogenic,in-vitro CC[C@@H](NCc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1)c1ccncc1 15066550 ZZGMUVHAGABPFU-XMMPIXPASA-N 400.501 5.623 0 50 HKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC[C@@H]1c1cccs1 21150670 JGUKTOCZJLXHDK-QGZVFWFLSA-N 424.476 5.373 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(F)c1)N(C/C=C(\C)CCC=C(C)C)CC2 22022991 IVZIFRIOBSMWOG-PJYIVQDXSA-N 423.572 6.483 0 50 HKAA O[C@](CNCc1ccccc1)(c1ccc(Cl)cc1)c1ccc(Br)cc1 22184823 XKRGYUUPZIRYLZ-NRFANRHFSA-N 416.746 5.128 0 50 HKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN23)cc1 25573049 OPNMMOOPESGRMH-XLIONFOSSA-N 413.246 5.424 0 50 HKAA Cc1ccc2c(c1)[Si](Cc1ccccc1)(Cc1ccccc1)c1cc(C)ccc1N2C 169816536 VLSRSVFVBJRDFN-UHFFFAOYSA-N 419.644 5.512 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 257355872 DDJMOMHMVFXEQF-INGGYYAASA-N 400.691 7.923 0 50 HKAA COCO[C@H]1[C@@H](OCOCc2ccccc2)C(C)(C)CCC=C2CC[C@H]1C2(C)C 1501069335 ULISZHPHYMABTQ-DNVJHFABSA-N 402.575 5.718 0 50 HKAA COc1ccc(-c2nc(-c3ccccc3)c(NC(=O)c3ccccc3)s2)cc1OC 1775964874 JPGPESMANSKJCY-UHFFFAOYSA-N 416.502 5.747 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4C[C@@H]4c4cccs4)c3)n2)s1 1857798589 POQSAUPSTVUHPO-HOTGVXAUSA-N 407.520 5.577 0 50 HKAA C[C@@H](Oc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(=O)c1ccccc1 993041 XDMPBVWZHVVTSQ-CQSZACIVSA-N 414.288 5.896 0 50 HKAA COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)C(C)C 1101327 DDRGTPJBTJRGKX-UHFFFAOYSA-N 412.873 5.455 0 50 HKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1 1217463 MVGGJKHCRIJJST-UHFFFAOYSA-N 414.577 5.895 0 50 HKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc2ccccc2c1 2079711 XKOCHSHUHPCJAZ-UHFFFAOYSA-N 417.464 6.095 0 50 HKAA CC[C@@H](NC(=O)c1cc(-c2ccc(CC(C)C)cc2)nc2ccccc12)c1ccccc1 2108166 QCVSRBWFNDPGNF-AREMUKBSSA-N 422.572 6.981 0 50 HKAA O=C(O)C[C@@H](CCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385831 FYJRCXFXXJMPFO-LJQANCHMSA-N 415.489 5.001 0 50 HKAA COc1c(Cl)cc(Cl)cc1[C@H](Nc1ccccc1)P1(=O)OCCCO1 2810202 GYFFOINDOMKWHN-QGZVFWFLSA-N 402.214 5.743 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c1 2842855 YNZKGMJNIXBBFJ-UHFFFAOYSA-N 402.519 6.395 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2919700 CRHHECFUWOYVCK-OAQYLSRUSA-N 406.555 6.057 0 50 HKAA CC[C@H](C)N(C(=O)C(F)(F)F)c1ccc(N(C(=O)C(F)(F)F)[C@@H](C)CC)cc1 5674090 BEERDLZZARLXSR-RYUDHWBXSA-N 412.374 5.074 0 50 HKAA CCOc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 13132414 HOCMUOBLOHZWPG-OXJNMPFZSA-N 415.559 5.145 0 50 HKAA O=C(Nc1nccs1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641277 QLWNXOIWXVKMFI-UHFFFAOYSA-N 404.476 5.327 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1[C@@H](C)CCC[C@@H]1C 17090842 OAGZTFATAVSZEH-HOTGVXAUSA-N 416.612 5.475 0 50 HKAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@H]2CCCN(Cc3ccsc3)C2)cc1 19866478 JIOMGUJBCBLIIG-QFIPXVFZSA-N 412.562 5.647 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3cnn(C)c3C)cc(C(F)F)c12 20603909 MPRJAPBHAFHRPH-UHFFFAOYSA-N 401.848 5.088 0 50 HKAA Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C4C5CC6CC(C5)CC4C6)[C@H]3C2=O)cc1Cl 164012594 YOOCZIRJOZWOJF-DGXJJIRVSA-N 419.952 5.323 0 50 HKAA CCc1nc2sc(C(=O)Nc3ccccc3Cl)c(N)c2c(C(F)(F)F)c1C 664029 XUMCBODCCUMWHU-UHFFFAOYSA-N 413.852 5.674 0 50 HKAA CCCc1ccc(OCc2ccc(C(=O)Oc3ccccc3Cl)o2)c(OC)c1 673388 UXQUFXBKYJMSHW-UHFFFAOYSA-N 400.858 5.692 0 50 HKAA Cc1[nH]c2ccccc2c1-c1nnc(SCc2ccccc2)n1Cc1ccccc1 1049036 FKBORYLQWNDNDS-UHFFFAOYSA-N 410.546 6.075 0 50 HKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1ccc(F)cc1F 2740419 ZTLQTAPIXMKBAC-UHFFFAOYSA-N 408.835 6.394 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1Cl 2975270 JYZKMKCRSAMNIV-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C12CC3CC(CC(C3)C1)C2 4578102 DTQXNSVFABOJQH-HPXCNGPASA-N 402.387 5.267 0 50 HKAA O[C@H](COc1ccc(Br)cc1)CN(C1CCCCC1)C1CCCCC1 4755959 UWPIHYCYIFRGKZ-FQEVSTJZSA-N 410.396 5.156 0 50 HKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4911123 KLQZWZYYQNJFHS-INIZCTEOSA-N 413.945 6.159 0 50 HKAA CC(C)CC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12385261 GEHNHWALMCKEHV-HXUWFJFHSA-N 403.526 5.058 0 50 HKAA CCOC(=O)c1c(NC(=S)N2C[C@@H](C)C[C@@H](C)C2)sc2c1CCCCCC2 17088096 ZXQYRXIYMLMLEP-GASCZTMLSA-N 408.633 5.259 0 50 HKAA CC(C)(C)c1ccc(C(=O)N[C@@H](N2CCCCCC2)C(Cl)(Cl)Cl)cc1 19418305 VVCFQNPIHDNFSB-KRWDZBQOSA-N 405.797 5.286 0 50 HKAA CCCCCCn1c2ccc(Br)cc2c2cc(Br)ccc21 168327526 POMJRCRJZRALHK-UHFFFAOYSA-N 409.165 6.900 0 50 HKAA in-vitro O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775977308 SRCOLMCKKPKVIM-RBUKOAKNSA-N 404.922 6.359 0 50 HKAA O=C(Nc1ccc(-c2csc(=Nc3ccc(Cl)nc3)[nH]2)cc1)c1ccccc1 2325824224 VGMJJPUDRPQHJR-UHFFFAOYSA-N 406.898 5.276 0 50 HKAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)cc1C 980815 PITYTJFWHQAPNX-UHFFFAOYSA-N 405.325 5.101 0 50 HKAA CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(Br)cc1 1144538 HJHCOFAEWUWDEZ-AWEZNQCLSA-N 407.358 5.568 0 50 HKAA CCCc1cc(=O)oc2cc(OCc3cc(OC)c(OC)c(OC)c3)c(Cl)cc12 1155887 WKUBEUINCJDMEC-UHFFFAOYSA-N 418.873 5.004 0 50 HKAA biogenic CCc1ccc2oc(-c3cccc(NC(=O)c4cncc(Br)c4)c3)nc2c1 1182916 FROLYJGSECVKGS-UHFFFAOYSA-N 422.282 5.467 0 50 HKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(Cl)cc1Cl 1186706 FBHLFKPIYZBKBH-FARCUNLSSA-N 401.087 5.416 0 50 HKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(OC)cc(OC)c4)c3)nc2c1 1207088 RVJNTUQJFNJYPV-UHFFFAOYSA-N 416.477 5.635 0 50 HKAA COC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 1773028 GNZNJIBEGNQSAU-UHFFFAOYSA-N 424.287 6.134 0 50 HKAA c1ccc(Cc2nc3c(c(N4CCCCC4)n2)C2(CCCCC2)Cc2ccccc2-3)cc1 1812225 PFIPAHIBTHEBPM-UHFFFAOYSA-N 423.604 6.483 0 50 HKAA COc1ccc(-c2cc(C(=O)Oc3cccc4ccccc34)c3cc(C)ccc3n2)cc1 2079388 CQWSDWYHIUQVMS-UHFFFAOYSA-N 419.480 6.591 0 50 HKAA CC[C@H](NC(=O)c1ccc(COc2ccc(C)c(C)c2)cc1)c1ccc(C(C)C)cc1 2747672 JRAVFNISFYXOCH-MHZLTWQESA-N 415.577 6.887 0 50 HKAA CC(C)(C)[C@@H]1CCc2c(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)csc2C1 2749562 CAESIMTWZFRRHI-LLVKDONJSA-N 415.908 6.824 0 50 HKAA Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)c(C)cc1I 2851344 ZOBYCOKXWYMUMB-UHFFFAOYSA-N 407.295 5.458 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)nc2c1 2979118 OBVWFVWSTVLXJK-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(N(CC)CC)cc3)n2)s1 4139488 JEJLTEKOGKEVLK-UHFFFAOYSA-N 415.588 5.513 0 50 HKAA c1ccc(CCN(Cc2ccccc2)C2CCN(Cc3c[nH]c4ccccc34)CC2)cc1 4271436 KBRLSUOZEHLZMV-UHFFFAOYSA-N 423.604 5.877 0 50 HKAA Clc1ccc(-c2csc(Nc3cccc(Br)c3)n2)cc1Cl 4357337 UPAYTEFQZIJUKI-UHFFFAOYSA-N 400.128 6.623 0 50 HKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1sc2ccccc2c1Cl 5007516 PFLHYLJDGFLSKH-UHFFFAOYSA-N 405.866 6.010 0 50 HKAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(SC)cc2)[nH]1 20777712 DWINTDLTOXHTEH-RUZDIDTESA-N 416.594 5.631 0 50 HKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cc(-c2ccccc2)on1 137858434 ZQJARISJGLXVSP-UHFFFAOYSA-N 420.472 5.124 0 50 HKAA CC(C)(C)c1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(F)cc3)OC4)n2)cc1 263617064 LXDDNNSQZMVPPJ-NRFANRHFSA-N 418.472 5.308 0 50 HKAA O=C(Nc1nc(SCc2ccccc2)ns1)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775976959 RXAVCDVOEYVNGZ-HOTGVXAUSA-N 401.944 5.226 0 50 HKAA Cc1ccc(C2(CNC(=O)c3cc(-c4ccc(Cl)cc4)on3)CCCCC2)cc1 1857798631 SELPNCYNZQKHKG-UHFFFAOYSA-N 408.929 5.935 0 50 HKAA Cc1cccc(CC(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1Cl 1875362237 XIQNUNRPPQQUEM-JOCHJYFZSA-N 420.931 5.201 0 50 HKAA COc1ccc(-c2cc(CC(=O)c3ccccc3)cc(-c3ccc(OC)cc3)n2)cc1 847471 PNBFUQVUAXMOGN-UHFFFAOYSA-N 409.485 5.858 0 50 HKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)cc1 989871 UHTOCXYKRSSFPD-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Fc1cccc(-c2nnc(SCc3ccc4c(c3)OCO4)n2-c2ccccc2)c1 1021003 MVZBOPUDQUWPGH-UHFFFAOYSA-N 405.454 5.094 0 50 HKAA Cn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1cccs1 1058013 WXUOUFQXXMYEBV-UHFFFAOYSA-N 422.535 5.067 0 50 HKAA Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)c1 1132295 IGFBJVAXMPVPLG-UHFFFAOYSA-N 416.340 5.153 0 50 HKAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 1770848 AUAAFWBQGUGCOQ-LJQANCHMSA-N 400.858 5.224 0 50 HKAA Clc1ccc(CSc2nnc3c(n2)OC2(CCCC2)Nc2ccccc2-3)cc1 2104441 RTFVVCMXZJOMOV-UHFFFAOYSA-N 410.930 5.559 0 50 HKAA biogenic CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)Cc1cccc2ccccc12 2289152 NXVBZPZXEIDDBK-SSEXGKCCSA-N 419.568 6.904 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)oc1ccccc12 4380944 XUIUJNPFVLNSBI-UHFFFAOYSA-N 402.837 6.455 0 50 HKAA Cc1ccc(C2=N/C(=C\c3ccccc3OCc3ccc(Cl)cc3)C(=O)O2)cc1 4568028 DPTCAJCAJFOYFS-STZFKDTASA-N 403.865 5.572 0 50 HKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1OC 4715869 NBTOHDIKUBOILQ-HTAPYJJXSA-N 410.857 5.193 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1ccccc1Br 6721270 YVMKTFHNGPXNDP-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)CCC(F)(F)F)C3)c2)c1 12314927 QXUQQGBFRKNBLP-LJQANCHMSA-N 418.459 5.182 0 50 HKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(CCc2ccccc2)CC1 12707295 UYDLTQHCZVHIRB-UHFFFAOYSA-N 419.487 5.136 0 50 HKAA CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1 13379905 MCDFUBPTGYOGCC-SQJMNOBHSA-N 422.477 5.421 0 50 HKAA biogenic Cc1cc(-c2nn(-c3ccccc3F)cc2CNCCc2cccnc2)c(C)s1 20481136 DSGGFFXNHDELPV-UHFFFAOYSA-N 406.530 5.084 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1[C@H](C1CCCCC1)O2 25572995 OFLFWKSYDDEGJF-XLIONFOSSA-N 401.304 5.492 0 50 HKAA CCN(C(=O)CCc1nc(-c2ccc(C(C)C)cc2)no1)c1ccc2[nH]ccc2c1 170606414 RGUYRVVRFJNWLH-UHFFFAOYSA-N 402.498 5.327 0 50 HKAA 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@@]12C 253498000 YMMFNKXZULYSOQ-HBGPATFYSA-N 420.678 5.554 0 50 HKAA Cc1ccc2c(c1)CCCN2C(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 654168 VNCDTBATUQHNBS-UHFFFAOYSA-N 416.304 6.067 0 50 HKAA CCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(Br)cc3)ccc12 1165125 KXYLWTHYMRSLFV-UHFFFAOYSA-N 415.283 5.078 0 50 HKAA biogenic COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(Cl)cc1C 1176201 VHDIFRBZXNFPLM-UHFFFAOYSA-N 422.868 5.483 0 50 HKAA CC(C)(C)c1cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 1653049 GSOYMOAPJZYXTB-UHFFFAOYSA-N 410.642 7.955 0 50 HKAA in-vivo CC(=O)c1cccc(NC(=O)c2ccc(OCCCCc3ccccc3)cc2)c1O 1851134 NTUBQTVFDLDHRH-UHFFFAOYSA-N 403.478 5.249 0 50 HKAA in-vitro Cc1c(NC(=S)NC(=O)c2ccc(F)cc2)cccc1-c1nc2ccccc2o1 2235237 NTMHETDSZKSXCF-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)Cc1cccs1 2340941 SKTONNXIKSAXAW-UHFFFAOYSA-N 419.618 6.101 0 50 HKAA COc1cc([C@H]2C=C(Nc3cccc(C)c3)C(=O)N2c2cccc(C)c2)ccc1O 2940045 BKBYSIQXAOEGRH-JOCHJYFZSA-N 400.478 5.102 0 50 HKAA C[C@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 4046271 IBRITAIXYVAHTQ-KSFYIVLOSA-N 412.942 5.481 0 50 HKAA 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 4104746 YMMFNKXZULYSOQ-XNYBBVDOSA-N 420.678 5.554 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 5673458 SIHCEYRKVAWZGQ-LADGPHEKSA-N 404.897 5.981 0 50 HKAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(C)ccc2Cl)sc2c1CC[C@H](C)C2 6844627 PPVAUXFKSVXODK-QWHCGFSZSA-N 421.946 5.027 0 50 HKAA O[C@H](Cn1c([C@@H]2CC=CCC2)nc2ccccc21)Cn1c2ccccc2c2ccccc21 13659434 IJQJATJKNDZGBS-RTWAWAEBSA-N 421.544 6.029 0 50 HKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2OC)c1 19833840 MUHKSDVPTPALKA-ZJSXRUAMSA-N 420.896 5.600 0 50 HKAA Cn1c(-c2ccc(-c3ccccc3)cc2)cn(CC(=O)c2ccc(Cl)cc2)c1=N 334157513 FACIVHWIDHSODT-UHFFFAOYSA-N 401.897 5.176 0 50 HKAA Cc1cc(C(C)(C)NC(=O)c2ccc(-c3ccncc3)cc2)ccc1Br 1875349929 TXUOWEYFGWGHNZ-UHFFFAOYSA-N 409.327 5.485 0 50 HKAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 656430 YZRVOBODOUKZBP-OALUTQOASA-N 406.507 5.307 0 50 HKAA CC(C)(C)Oc1ccc(C(=O)N(Cc2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)cc1 892514 VGBUXZADYBIEFU-NRFANRHFSA-N 413.533 5.603 0 50 HKAA O=c1oc2ccc(Br)cc2cc1-c1csc(NC2CCCCC2)n1 1184517 QNTHBTLYOLFYLP-UHFFFAOYSA-N 405.317 5.424 0 50 HKAA Cc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccc(Cl)cc2)cc1 2377738 ZTHABVOUDKINIB-UHFFFAOYSA-N 409.917 6.328 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2Cl)o1 5092320 UBWNZSKMPCUHLZ-UHFFFAOYSA-N 400.183 6.525 0 50 HKAA C[C@@H](COc1ccc(C(C)(C)C)cc1)NCCC(c1ccccc1)c1ccccc1 6850821 REGUWLDOHYNTHF-QFIPXVFZSA-N 401.594 6.563 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nc2ccc(Br)cc2s1 8457088 HCZRJFXDFGXNHM-UHFFFAOYSA-N 417.115 6.010 0 50 HKAA O=C(C1CCCCC1)N(Cc1ccc(OCCc2ccccn2)cc1)C1CCCC1 11790911 SLPQHBHOCDOFTH-UHFFFAOYSA-N 406.570 5.555 0 50 HKAA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3ccsc3)CC2)c(Cl)c1 14970090 FNERPXAFOGRTOK-UHFFFAOYSA-N 418.990 5.117 0 50 HKAA COc1ccccc1[C@@H]1CCCN1Cc1nc(-c2ccc(OC)c(C)c2OC)oc1C 15064179 RMTGDHYBXPQZBS-NRFANRHFSA-N 422.525 5.321 0 50 HKAA Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O 95921378 ZFERZAMPQIXCPM-QHCPKHFHSA-N 405.494 5.476 0 50 HKAA in-vitro CCCN1c2ccccc2N=C2C[C@H](c3ccccc3)CC(O)=C2[C@H]1c1cccs1 245246413 KXPFBRPOPPZJDL-AFMDSPMNSA-N 414.574 7.182 0 50 HKAA CC(C)Oc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263586019 OYSCRYQGODPKLD-QFIPXVFZSA-N 410.517 5.951 0 50 HKAA biogenic COC(=O)c1c(C)oc2cc(Br)c(OC(=O)c3ccc(Cl)cc3)cc12 623951 ROGCUTFMTNDQNY-UHFFFAOYSA-N 423.646 5.163 0 50 HKAA biogenic O[C@@H](Cn1cnc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626499 ARUSLJFAKNDVHQ-INIZCTEOSA-N 410.304 5.512 0 50 HKAA COc1ccc(-c2c3c(nc4sc(C(=O)Nc5ccccc5)c(N)c24)CCC3)cc1 642918 AESHERSNTXUCJH-UHFFFAOYSA-N 415.518 5.295 0 50 HKAA CC(C)c1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1 668408 SGEVYMACKQGDMP-UHFFFAOYSA-N 409.489 5.376 0 50 HKAA CCc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1 1148164 GEYYPBCYEXQLOH-UHFFFAOYSA-N 406.942 5.837 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccc(C)cc4)ccc23)cc1 1171007 PQQUDYPITHIBGX-UHFFFAOYSA-N 414.457 5.347 0 50 HKAA biogenic CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775108 QZXSWPWHWMGATR-KRWDZBQOSA-N 416.857 5.349 0 50 HKAA Cc1cccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)c1C 2079374 UDQWCIWZQBGQDF-UHFFFAOYSA-N 401.893 6.700 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccco2)sc(C)c1-c1ccc(CCC)cc1 2767874 BYNZZILSYXAANG-UHFFFAOYSA-N 411.523 6.088 0 50 HKAA CCCC(=O)N(c1ccc(Br)cc1)c1nc(-c2ccccc2)c(C)s1 2839800 NOSVZSQUKAUFHI-UHFFFAOYSA-N 415.356 6.346 0 50 HKAA COc1ccc(-c2c(C)oc3c(C)c(OCc4ccccc4Cl)ccc3c2=O)cc1 2995370 FFKSCYQXXXDRSP-UHFFFAOYSA-N 420.892 6.318 0 50 HKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1Cl 4699620 XCKBJYRIMSUYMX-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 5916778 HVXIIGWCHSGIBK-GFCCVEGCSA-N 410.505 6.143 0 50 HKAA CCCCCN(CCCCC)C(=S)Nc1ccc(Br)cc1Cl 17083272 XFSSKKJLQPIURR-UHFFFAOYSA-N 405.833 6.482 0 50 HKAA Cc1ccc(C2(c3ccc(C)cc3)OC(=O)C(Br)=C2Br)cc1 19879280 XSKZJFCFNJOLIZ-UHFFFAOYSA-N 422.116 5.105 0 50 HKAA Cc1cccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19973523 WVEMQGFAOFCAJG-UHFFFAOYSA-N 401.579 5.099 0 50 HKAA Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1I 71782910 NRSKVLSHRWJCKJ-UHFFFAOYSA-N 412.314 6.859 0 50 HKAA CC[C@@H]1[C@H](O)[C@@H]2[C@H]3CC[C@@H]([C@@H](C)CCC(=O)O)[C@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O)C[C@@H]12 1857790200 ZXERDUOLZKYMJM-FNDFYSJKSA-N 420.634 5.114 0 50 HKAA CCOc1ccccc1-n1c(SC[C@@H]2CCC[C@@H](C)C2)nc2ccccc2c1=O 2325866932 FHGLOASSPQYOTH-QZTJIDSGSA-N 408.567 5.703 0 50 HKAA COc1cc(/C=C2/CCc3ccc(C(=O)O)nc32)ccc1OCc1ccc(Cl)cc1 2325898554 KWUKWBUPTTVKAS-PDGQHHTCSA-N 421.880 5.508 0 50 HKAA CCOC(=O)c1cc(C(=O)c2cccs2)n2cnc(-c3ccc(Cl)cc3)cc12 637461 QIKIILFXQKLVAM-UHFFFAOYSA-N 410.882 5.124 0 50 HKAA FC(F)(F)c1cccc(NCc2ccc(CNc3cccc(C(F)(F)F)c3)cc2)c1 2147364 ZWOQEAXADLBUFD-UHFFFAOYSA-N 424.388 6.948 0 50 HKAA COc1ccc(C(=O)c2ccc(N3CCCCCC3)c(F)c2)cc1Br 2878724 XZUMIONXZJQETL-UHFFFAOYSA-N 406.295 5.208 0 50 HKAA COc1c(C)cccc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 2887832 SJYNBDJJHMMBNO-UHFFFAOYSA-N 410.832 5.857 0 50 HKAA CCOP(=O)(OCC)[C@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl 2900809 MXNZIWHLOZJVBM-LBPRGKRZSA-N 423.060 5.032 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(I)cc2C)c1 2970557 ABNXHOPSKDJUPO-UHFFFAOYSA-N 409.267 5.031 0 50 HKAA COc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(C)C3(C)C)cc1OC 2981116 QQVGHFAKKPYLRJ-UHFFFAOYSA-N 412.580 5.946 0 50 HKAA COc1ccc(-n2cc(CN[C@H](C)c3csc(C)n3)c(-c3cccc(F)c3)n2)cc1 11932711 FSKKRCHHMMTPSW-OAHLLOKOSA-N 422.529 5.303 0 50 HKAA Cc1cc2cc(C(=O)N3CCC[C@@H](CCC(=O)Nc4ccc(F)cc4C)C3)ccc2o1 14955183 JFTYBSNTPMSSIL-SFHVURJKSA-N 422.500 5.460 0 50 HKAA COc1ccc(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c2ccccc12 19369737 SGDAEIOMKHBTKX-UHFFFAOYSA-N 414.471 5.185 0 50 HKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(SC)c3)cc2)n1 72117555 STGVQMWUQMXVQN-UHFFFAOYSA-N 408.531 5.326 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 120413145 GMBQZIIUCVWOCD-SGKIHABASA-N 416.646 5.794 0 50 HKAA biogenic COc1ccc(C2=NN3[C@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@@H]3C2)cc1 245380235 UPXNRWNCUDFBCR-URXFXBBRSA-N 418.880 5.101 0 50 HKAA 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@]12C 390822442 YEYCQJVCAMFWCO-QPNRSTRISA-N 414.674 7.569 0 50 HKAA Cc1cc(Oc2ccc(CNC(=O)c3cc(-c4ccccc4)on3)cc2)ccc1Cl 2050024889 GPBMKHXQNCCZLD-UHFFFAOYSA-N 418.880 6.026 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@@H]2C)cc1 647317 DDXMTFWTSYUWID-CYFREDJKSA-N 400.522 5.904 0 50 HKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc2c(c1)OCO2 809537 QGYZAWCNJCDUSE-UHFFFAOYSA-N 408.866 5.598 0 50 HKAA aggregator CC(C)(C)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(NCc2ccccc2)o1 934639 SUAITMQNCYWENZ-UHFFFAOYSA-N 404.919 5.070 0 50 HKAA O=C(COc1ccccc1Br)Nc1ccc(Cl)c(C(F)(F)F)c1 943921 LNGLQDAIJKRXQR-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(Br)cc2)cc1 994189 GFGZAUYHZLLIMK-HXUWFJFHSA-N 409.283 5.229 0 50 HKAA CS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 1077297 XSVSUCYXHMMJQF-UHFFFAOYSA-N 408.910 5.594 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 1116519 GBLDRYDDABVMJJ-UHFFFAOYSA-N 413.304 5.356 0 50 HKAA CCOc1cc(C(=O)NCc2ccc(Cl)c(Cl)c2)cc(OCC)c1OCC 1116647 SETSFHGSFGNKQR-UHFFFAOYSA-N 412.313 5.120 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C)C2 1212458 XGNUELTTXFATTI-CQSZACIVSA-N 422.525 5.825 0 50 HKAA CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1 1774316 VTBUTALMRJLAMR-UHFFFAOYSA-N 420.456 5.794 0 50 HKAA CCCCc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3F)cc2)cc1 1904756 BCSYAPITFTWDKX-UHFFFAOYSA-N 420.484 5.438 0 50 HKAA CCSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2318458 UHHKMLFKHFSOIA-SFHVURJKSA-N 424.610 5.520 0 50 HKAA biogenic Brc1ccc2ccccc2c1-c1c(Br)ccc2ccccc12 2556321 IJUDEFZBMMRSNM-UHFFFAOYSA-N 412.124 7.185 0 50 HKAA in-vitro CCCc1ccc(OC(=O)c2cccc(C(=O)Oc3ccc(CCC)cc3)c2)cc1 2821048 UJCVYTZZWXZWTO-UHFFFAOYSA-N 402.490 6.030 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 2852450 NBPKSHZVZPXRJD-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 2988199 FKQUBSJIHGLMOF-UHFFFAOYSA-N 419.171 5.419 0 50 HKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccccc1Br 4543178 FHUUTHSCUKGVGA-ZRDIBKRKSA-N 402.675 6.014 0 50 HKAA Cc1ccc2c(c1)C(=O)c1ccccc1[C@@H]2[C@@H]1c2ccccc2C(=O)c2cc(C)ccc21 4829542 CNPVOWNTPIMCDH-HNRBIFIRSA-N 414.504 6.356 0 50 HKAA CC(C)c1ccccc1NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 5059735 WSQDDCDORASWHM-QFIPXVFZSA-N 421.541 5.366 0 50 HKAA biogenic FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2-c2ccc3ccccc3n2)c1 5804699 ITTPVGPUDZKQNP-UHFFFAOYSA-N 406.820 5.443 0 50 HKAA O=C1OC(c2ccccc2Cl)=N/C1=C\c1cccc(OC(=O)c2ccccc2F)c1 7003044 MLVZZWSUBPJZCY-MOSHPQCFSA-N 421.811 5.043 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 8426747 QNWXRHSDLXBSBE-FYYLOGMGSA-N 419.322 6.000 0 50 HKAA COc1cc2c(cc1NC(=O)CSc1nc3ccc(C)cc3[nH]1)oc1ccccc12 13153788 ARQOTDOAWOEAFK-UHFFFAOYSA-N 417.490 5.510 0 50 HKAA aggregator O=C(/C=C/c1ccccc1)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 13471699 UPYKSNSLZXCKJS-RFKZRZAASA-N 421.176 5.958 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cc4ccccc4o3)C2)c(C)c1 15065274 VHTXMHGPTHODFX-IBGZPJMESA-N 406.526 5.381 0 50 HKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(Cc2ccc(Cl)cc2)CC1 15071004 RSLCBKHGVLYSNQ-UHFFFAOYSA-N 411.958 5.314 0 50 HKAA Cc1cccn2cc(-c3cccc(NC(=O)c4ccccc4Br)c3)nc12 16286508 BZVHWZABWJTOTM-UHFFFAOYSA-N 406.283 5.325 0 50 HKAA CCCC[C@@H](CC)CN1C(=O)c2c(Br)sc(Br)c2C1=O 86003207 AOZLCBYWDXFKCJ-MRVPVSSYSA-N 423.170 5.086 0 50 HKAA in-vitro COc1ccc([C@@H](NC(=O)C[C@H](c2ccsc2)n2cccc2)C(C)C)cc1OC 263587301 FHUMTYGAEUOQKU-XXBNENTESA-N 412.555 5.060 0 50 HKAA CC(C)(C)c1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)c2ccccn2)cc1 1857799345 XMEJALLYXMCUSO-UHFFFAOYSA-N 413.348 6.533 0 50 HKAA CC(C)N(C(=O)Nc1cccc2c(NC(=O)N(C(C)C)C(C)C)cccc12)C(C)C 640975 QXACDCXWXJXUJQ-UHFFFAOYSA-N 412.578 6.141 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1 832688 VUJIKHANNZJKJV-JTSKRJEESA-N 406.913 5.697 0 50 HKAA C[C@@H](C(=O)OCc1ccccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O 1910385 MXHKFNCACXOUJE-AWEZNQCLSA-N 424.909 5.083 0 50 HKAA Cc1nc(C(F)(F)F)nc(-c2cccc(-c3ccn(Cc4cccnc4)n3)c2)c1C 19607246 FYRFPKRKKYVZQD-UHFFFAOYSA-N 409.415 5.086 0 50 HKAA CCc1cc(C(=O)Nc2c(Br)cc(F)cc2Br)cs1 20607055 KCSIWQRBLNDHTN-UHFFFAOYSA-N 407.102 5.227 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C 257348062 AYXDXVGGAIDTQI-AKQNBDMOSA-N 402.663 6.792 0 50 HKAA Cc1ccsc1[C@H]1Cc2c(C(=O)O)c(=O)cc(C)n2-c2ccc(Cl)cc2S1 299784684 PCTQYTPBDSNAFP-QGZVFWFLSA-N 417.939 5.257 0 50 HKAA CC(=O)c1cc(C)cc2c1N(C(=O)CSc1nc(C)cc(C)n1)C(C)(C)C[C@H]2C 334160982 QBMKDHDLDWKDHQ-CQSZACIVSA-N 411.571 5.016 0 50 HKAA CCOc1ccc(C(=O)CCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1 1875255919 FZFDAIHQOIHBDU-UHFFFAOYSA-N 413.477 5.026 0 50 HKAA Cc1ccc(-c2nc(C)c(-c3nc(CCOC(C)C)nn3[C@@H](C)C(C)C)s2)cc1 1875348988 JNZRINLKLJCMSW-SFHVURJKSA-N 412.603 5.870 0 50 HKAA CCCOC(=O)c1ccc(NC(=O)c2cccc(-c3noc(CC(C)(C)C)n3)c2)cc1 2325776732 QHUIQQUQZWKPES-UHFFFAOYSA-N 421.497 5.144 0 50 HKAA O=C(Cn1nc(-c2cccc(Br)c2)oc1=S)c1ccc(Cl)cc1 622811 TVPVTDMIOUDVRW-UHFFFAOYSA-N 409.692 5.171 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc1Br 706922 CNPHVPJMIPBATJ-CSKARUKUSA-N 415.312 5.233 0 50 HKAA COc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1 995701 ZPQSVEDGAJQGAI-UHFFFAOYSA-N 422.937 5.598 0 50 HKAA biogenic COc1ccccc1-c1c(C)oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c1=O 1130559 YQUVENFJVFAHMC-UHFFFAOYSA-N 420.848 5.650 0 50 HKAA biogenic COc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)ccc1OC(=O)c1ccccc1 1130579 OFEMLGWYKYEXEZ-NRFANRHFSA-N 423.468 5.542 0 50 HKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3ccccc3Br)nc2c1 1212648 MQVVQNQCVGZWOX-UHFFFAOYSA-N 423.266 5.275 0 50 HKAA CC(=O)[C@@H]1C=CN(C(C)=O)C=C1C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 2155705 XEYPGIJQQNAGKY-IBGZPJMESA-N 423.516 5.420 0 50 HKAA CCCCC(=O)N(c1cccc(OC)c1)c1nc(-c2ccccc2)c(CCC)s1 2839003 WATZKSCSDCCECR-UHFFFAOYSA-N 408.567 6.626 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1 2982422 PYTZQXIALOASJO-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA Cc1cccc(CC(=O)NCCc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 4570862 RJLOQNKXEONVBT-UHFFFAOYSA-N 404.457 5.039 0 50 HKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cc(C(C)C)[nH]n1 12299039 GWYKBZUMBXIKER-RUZDIDTESA-N 400.526 5.171 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2c(C)nn(C)c2Cl)c1 14973237 QDRXZFYNAUNQMM-HSZRJFAPSA-N 420.944 5.020 0 50 HKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4ccoc4C)C3)c2)c1 15064191 VUVNDAWEEDNVQB-OAQYLSRUSA-N 402.494 5.054 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(CN2CCc3ccccc3C2)cc1 22238492 HVPCAIYDAACCPU-UHFFFAOYSA-N 410.439 5.516 0 50 HKAA C[C@H]1CCCC(C)(C)[C@H]1CC[C@@H](C)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1 1875317563 CMPBKJVWAAGXLJ-NSHGMRRFSA-N 417.619 5.319 0 50 HKAA c1ccc2cc(-c3nc(-c4ccc5ccccc5n4)n(C4CCCCC4)n3)ncc2c1 1875348563 VPNMATMJWKIDRP-UHFFFAOYSA-N 405.505 6.214 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccccc1 909652 NGVMLIFHDGWLQH-UHFFFAOYSA-N 406.894 5.014 0 50 HKAA O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc2ccccc2c1 992881 MEWKYVIDVYJURL-UHFFFAOYSA-N 409.441 5.132 0 50 HKAA COc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3c(C)c(Cl)ccc23)cc1 1073369 AIKPQPVPRWLHRQ-UHFFFAOYSA-N 417.896 5.197 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Cl)cc4C)cc3)oc2c1 1170312 LMNQQYJIYBRCOA-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 1185571 JPJJBFAUHLIYLN-UHFFFAOYSA-N 411.244 5.046 0 50 HKAA O=C1c2ccccc2C(=O)N1c1cccc(-c2csc(Nc3ccc(F)cc3)n2)c1 1435819 JKAHCKUOCWIGRY-UHFFFAOYSA-N 415.449 5.493 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1 1781894 ZDCMRBDCBXZXRU-UHFFFAOYSA-N 406.482 5.216 0 50 HKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 2145041 YOEGEWVEWJPEAM-MRXNPFEDSA-N 404.535 5.700 0 50 HKAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccc(-c2ccccc2)cc1 2856648 UTJXUZIDDAHWFU-UHFFFAOYSA-N 415.543 5.604 0 50 HKAA S=C(c1ccc(OCc2ccc(Br)cc2)c(Cl)c1)N1CCCCC1 2866340 NELOVAANAIBNBL-UHFFFAOYSA-N 424.791 5.843 0 50 HKAA Cc1c(Cl)cccc1NC(=O)CCc1ccc(-c2ccc(Br)cc2)o1 4542715 NJOKIRCMRCSCNX-UHFFFAOYSA-N 418.718 6.242 0 50 HKAA CCCCc1ccc(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)cc1 6390473 IOWOILVIUURJNU-UHFFFAOYSA-N 415.924 6.545 0 50 HKAA CC(C)(C)C(=O)Nc1ccc2nc(SCCOc3ccccc3Cl)sc2c1 8673706 QOKIAXPXZPOJPA-UHFFFAOYSA-N 420.987 6.105 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2cc(Br)ccc2O)n1-c1ccccc1 8816869 CHMRMKGDLMVHLS-JLHYYAGUSA-N 419.278 5.024 0 50 HKAA CC(C)(C)c1ccc(OC[C@H](O)Cn2c([C@H]3CC=CCC3)nc3ccccc32)cc1 12381729 UNDQUGIVFLCGRH-PZJWPPBQSA-N 404.554 5.597 0 50 HKAA Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Cl)c(Cl)c1 13325497 BQUUHMQXQSNGLQ-UHFFFAOYSA-N 419.164 6.388 0 50 HKAA CCCCN(C)C(=O)c1sc2ncnc(N[C@H]3CCCc4ccccc43)c2c1C 14977897 IJTHITDRYSSQDV-SFHVURJKSA-N 408.571 5.361 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cnn(CC)c3)c3cc(Cl)ccc3n2)s1 17094241 CDHPVKXSUHMYRZ-UHFFFAOYSA-N 424.957 5.326 0 50 HKAA COc1ccc([C@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1F 222008762 AHDJIKQYIDQCOH-AHQQAOBSSA-N 424.354 5.136 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 257355870 DDJMOMHMVFXEQF-CUYQXNTJSA-N 400.691 7.923 0 50 HKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c(OC)c1 263584825 BHPWJIOKKPKURF-HXUWFJFHSA-N 412.489 5.181 0 50 HKAA biogenic O=S(=O)(c1ccccc1)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1 1775988354 VNRDWDDIFLLVBO-UHFFFAOYSA-N 421.562 5.084 0 50 HKAA Cc1nc(NC(=O)[C@H]2C[C@@H]2c2cccs2)sc1-c1nc(-c2cccs2)no1 1857798676 WDPNBNZKMQYBOU-QWRGUYRKSA-N 414.537 5.034 0 50 HKAA O=C(NCc1ccccc1)Nc1cccc2c(NC(=O)NCc3ccccc3)cccc12 640984 OYWOPPDBFMFOQM-UHFFFAOYSA-N 424.504 5.483 0 50 HKAA CCc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)c3cccs3)nc2s1 826959 YECHJSFKIVDVLZ-UHFFFAOYSA-N 412.561 5.046 0 50 HKAA CCc1cccc(C)c1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1CC 976821 PPBPPQAYYMLZOT-UHFFFAOYSA-N 414.962 5.220 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4cc(C)ccc4F)c3n2)cc1 1132540 GOKXGOZMDGLLIN-UHFFFAOYSA-N 410.399 5.342 0 50 HKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 1133072 HJMUAPLQBJKZHM-SFHVURJKSA-N 402.494 5.470 0 50 HKAA COc1ccc(CC[C@@H](C)NCCC(c2ccccc2)c2ccccc2)c(OC)c1 1796373 JXENVAXFIRDHLN-OAQYLSRUSA-N 403.566 5.837 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccc(F)cc2)n1-c1ccccc1)CCC3 1801728 NFKKXWUMXUCLMI-UHFFFAOYSA-N 408.523 5.367 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1-c1ccc(Cl)cc1)CCC3 2262655 IAWZNDJAOWQUAL-UHFFFAOYSA-N 424.978 5.882 0 50 HKAA COc1ccc(CSc2nnc(-c3ccc(OC)cc3)n2-c2ccccc2)cc1 2523909 AINSKPZTBFPOBZ-UHFFFAOYSA-N 403.507 5.244 0 50 HKAA Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1I 2885187 PPQHSMHQHBNCNU-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(Cl)cc1C 2982359 AYHCCHCZDDJTIR-UHFFFAOYSA-N 422.937 6.251 0 50 HKAA CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 2990752 XAUVDMRVTLUTGX-UHFFFAOYSA-N 416.473 5.141 0 50 HKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 4863199 CMYKWSFOAGVCNX-AOYPEHQESA-N 410.904 6.736 0 50 HKAA O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1ccc(Cl)cc1 16401061 BIWHBZWDUIXGHO-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 17143553 ZRLFIXJRKNCCHY-FATVKVNYSA-N 421.496 5.132 0 50 HKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20603701 DYDIPTVQVBAXRO-UHFFFAOYSA-N 413.811 5.685 0 50 HKAA O=C(c1ccccc1-c1ccc(F)cc1)N1CCC[C@@](CO)(Cc2ccccc2F)C1 39362646 DSBMHONFFGWIDP-AREMUKBSSA-N 421.487 5.089 0 50 HKAA CC(C)[C@H]1CCC2=C3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]21C 71769113 WGNURPYJZZHCBQ-ZNABNZNXSA-N 410.730 9.198 0 50 HKAA FC(F)(F)Oc1c(Cl)cc(C(Br)Br)cc1Cl 114359779 VGHMAPJBMZRNDT-UHFFFAOYSA-N 402.819 5.680 0 50 HKAA CCCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 245189336 WJEFXOAPGDOQNG-HZCBDIJESA-N 408.582 7.549 0 50 HKAA COC[C@H](C)Oc1cccc(CN(C(=O)c2cccc3c(C)c(C)[nH]c23)C2CC2)c1 299766183 CMJYTEHUDBZNAN-INIZCTEOSA-N 406.526 5.003 0 50 HKAA Cc1cccc(C)c1CNc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 1875341193 KILBJPOWLRSXKG-UHFFFAOYSA-N 410.892 6.635 0 50 HKAA Cc1oc2cc(Br)c(OCc3ccccc3)cc2c1C(=O)OC(C)C 623687 LRNITHGYCJFJOK-UHFFFAOYSA-N 403.272 5.648 0 50 HKAA biogenic O=c1oc2cc(OCc3ccc(Br)cc3)c(Cl)cc2c2c1CCC2 1745124 KCQXSBUNKNBTLG-UHFFFAOYSA-N 405.675 5.277 0 50 HKAA CCCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1770178 MDNPBSAXYDCIAI-QGZVFWFLSA-N 410.466 5.313 0 50 HKAA O=c1c(-c2ccc(Cl)cc2)coc2cc(OCc3c(F)cccc3Cl)ccc12 2419824 XPYHQKKPBNLQDZ-UHFFFAOYSA-N 415.247 6.485 0 50 HKAA biogenic O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C(c1ccccc1)c1ccccc1 2748752 QUZPSMUGWWIENU-UHFFFAOYSA-N 406.457 5.859 0 50 HKAA Cc1cc(-c2ccc(NC(=O)c3ccncc3)c(C)c2)ccc1NC(=O)c1ccncc1 2749825 GFJFGTXEFDTGJR-UHFFFAOYSA-N 422.488 5.265 0 50 HKAA CCOc1cc(CNC(C)(C)C)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 2884595 MKJXXBQLJHWHBS-UHFFFAOYSA-N 424.463 5.010 0 50 HKAA Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 3918428 GXESHMAMLJKROZ-IAPPQJPRSA-N 413.561 5.729 0 50 HKAA world O=C(CSc1nnc(-c2ccc(Cl)cc2)n1C1CCCCC1)c1cccs1 4725066 VZUPGFQUDIEPPZ-UHFFFAOYSA-N 417.987 6.140 0 50 HKAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(CCCc2ccccc2)C1 12436281 QEQWMVGYMPXDFY-QFIPXVFZSA-N 415.537 5.157 0 50 HKAA Clc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccn3-c3nccs3)C2)cc1 20918414 GBWVZNROGHUIMZ-KRWDZBQOSA-N 423.973 5.357 0 50 HKAA 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 257356620 JJFYNCJHSCTBPW-PQNRHHEVSA-N 400.647 6.424 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)NC[C@@H]3C[C@H]3C(C)C)c12 1875318175 OQAKHAUZBWTPRT-HOCLYGCPSA-N 417.431 5.239 0 50 HKAA Cc1ccc(Sc2ncccc2-c2nnc(-c3ccc4c(c3)OCCO4)o2)c(C)c1 2325776658 HRDRVAAXZIAOGF-UHFFFAOYSA-N 417.490 5.338 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc(F)cc3)ccc2o1 724629 OJXBTEFUJUKRCX-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)c1 2050730 JFVNBIMTYBMLER-UHFFFAOYSA-N 400.478 6.098 0 50 HKAA O=S(=O)(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1 2074757 CRCLCIBQVUYPLC-UHFFFAOYSA-N 412.470 5.218 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1C 2115147 DMMQPJJBVQQNDO-UHFFFAOYSA-N 420.434 6.790 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cc2ccncc2)cc1 4688530 SHHLECGREIHFEY-CQSZACIVSA-N 401.293 5.385 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1)Nc1ccccc1F 11953674 REEZGRCYMGNAPZ-INIZCTEOSA-N 408.439 5.475 0 50 HKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1cc3ccccc3s1)CC2 12041082 AFIDECPAUMTZBX-JOCHJYFZSA-N 408.611 5.510 0 50 HKAA CC(=O)NCC[C@@H]1CCCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C 12050915 GLBFPGIAYRBDLM-DEOSSOPVSA-N 417.553 5.198 0 50 HKAA Cc1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)c(Cl)c1 169759789 IVIJBFMMQRCKRN-LJQANCHMSA-N 402.281 5.022 0 50 HKAA CCOc1ccccc1C(=O)Nc1ccc(Cl)c(C(=O)N(C)Cc2ccccc2)c1 230511350 CWCJBSFVVSHVRU-UHFFFAOYSA-N 422.912 5.263 0 50 HKAA CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@]1(O)c1ccc(F)cc1 245245676 FWIMWRAGFVUMJK-PXLWWVJOSA-N 403.541 6.152 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257349515 OPSNLRNZVIABPI-FTLVODPJSA-N 402.663 6.792 0 50 HKAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)NCCc1c[nH]c2ccccc12 263588809 YPRMVUWTIBIHBH-SANMLTNESA-N 407.517 5.461 0 50 HKAA C[C@H](Oc1ccc2ccccc2c1)c1nnc(-c2ccc(N3CCOCC3)c(F)c2)o1 2325723199 IFJXZVWMVYEFKE-INIZCTEOSA-N 419.456 5.006 0 50 HKAA O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1 649688 CWALGZCAEQVHND-QHCPKHFHSA-N 421.327 6.263 0 50 HKAA biogenic COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 1110401 DWUZYTCVXGEMKX-UHFFFAOYSA-N 409.445 5.546 0 50 HKAA aggregator Cc1onc(-c2ccccc2Cl)c1C(=O)NC(=S)Nc1ccccc1Cl 1167029 LMMCKAIZGZMPQC-UHFFFAOYSA-N 406.294 5.084 0 50 HKAA O=C(Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1)c1cccc(Cl)c1 1210477 SGXWPHNOCOKPIS-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)C(c1ccccc1)c1ccccc1 2226806 LVUFJIAQDIPARH-UHFFFAOYSA-N 422.459 6.405 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1c(-c2ccccc2)noc1C 2761423 WKUDUCBTMFRAIA-UHFFFAOYSA-N 420.900 5.417 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc2c1CCCC2 2789180 FKFWLIWSEPXALQ-UHFFFAOYSA-N 412.338 5.292 0 50 HKAA COc1ccc(-c2nnc(SCc3ccccc3Cl)n2-c2ccccc2)cc1 2870130 IEXKUYLCGVQZOG-UHFFFAOYSA-N 407.926 5.889 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1 2936863 CMLLYHGVUSAHHJ-UHFFFAOYSA-N 416.477 5.858 0 50 HKAA CC(C)CC(=O)N[C@@H](Oc1ccc(Cl)c2ccccc12)C(Cl)(Cl)Cl 3124750 CDENYTBHQWYKES-INIZCTEOSA-N 409.140 5.731 0 50 HKAA O=C(Cn1ccc2ccc(Cl)cc2c1=O)Nc1ccc(Oc2ccccc2)cc1 4542438 FOTUGCIEGCQKMG-UHFFFAOYSA-N 404.853 5.086 0 50 HKAA O=C(Nc1c(Cl)cccc1Cl)c1sc2ccccc2c1Br 4542604 ZQISFMILCILKJA-UHFFFAOYSA-N 401.112 6.223 0 50 HKAA CSc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1 5441765 NKAQKAONRBOIPW-HXUWFJFHSA-N 409.532 5.734 0 50 HKAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CCC[C@@H](c2ccccc2)CC1 11936321 QUHNVIUKYQAMAI-LJQANCHMSA-N 401.535 5.473 0 50 HKAA Fc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1F 11937929 QFZDDLVRXWQXBR-OAQYLSRUSA-N 413.556 5.407 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@H]32)C1 12379277 XGZQDBRFMPJPBO-OJUPHLMNSA-N 410.598 6.032 0 50 HKAA biogenic COCc1cc(C)nc2sc3c(c12)N[C@@H](c1cccs1)n1c-3nc2ccccc21 12445663 UFSOJIXHEBDULO-HXUWFJFHSA-N 418.547 5.802 0 50 HKAA Cc1onc(C(=O)Nc2cccc(Cl)c2C)c1COc1cccc(C(F)(F)F)c1 13640916 KAEXXAZTVVQGRA-UHFFFAOYSA-N 424.806 5.795 0 50 HKAA O=C(Nc1ccc2c(c1)CN(C1CCSCC1)CC2)c1ccc(C(F)(F)F)cc1 20451529 KLVCQYWZBUXIIX-UHFFFAOYSA-N 420.500 5.211 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)cc1OC 20603148 LAXRHXQFFFUWRW-UHFFFAOYSA-N 423.463 5.718 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccs2)cc1 25782625 IUMXMODYAXVCHJ-FXAWDEMLSA-N 419.308 6.436 0 50 HKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1 101877272 BYHYUGXAKARZAV-NPFVIJTESA-N 419.521 5.129 0 50 HKAA Cc1ccc(N[C@H](C(=O)NC2CC2)c2ccccc2)cc1Oc1ccc(Cl)cc1 1875330115 OSWKZTTXHODUPU-QHCPKHFHSA-N 406.913 5.873 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1 1148385 PDPGEQBWPXSBIU-UHFFFAOYSA-N 402.210 5.048 0 50 HKAA Cc1c(NC(=O)c2ccc(Br)cc2)cccc1-c1nc2ncccc2o1 1209626 DKAQYEVPBUKDPL-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA COc1cc(CN2CCC(Cc3ccccc3)CC2)ccc1OCc1ccccc1 1226488 NRKUKKMZEDBMJX-UHFFFAOYSA-N 401.550 5.729 0 50 HKAA COc1cc(OC)c(-c2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]2)cc1OC 2248284 GYJFAAPWIQKSTB-UHFFFAOYSA-N 420.896 6.090 0 50 HKAA O=C(Nc1c(Cl)cccc1Cl)c1ccc(COc2ccc3c(c2)CCC3)o1 2754734 CQGBPHGHHDMAGO-UHFFFAOYSA-N 402.277 5.906 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCCC2 2915998 YGCLCVQCDFVYHY-UHFFFAOYSA-N 418.562 5.759 0 50 HKAA COc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1Br 2982409 VGSPWSDTVMQASZ-UHFFFAOYSA-N 417.328 5.450 0 50 HKAA O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc(Cl)c(Cl)c1 4593161 CIUZUMIRFHINBL-UHFFFAOYSA-N 414.288 5.460 0 50 HKAA CC1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccccc2)N3)[C@@H](C)C1 4614581 FAEDTXFSFBXMCZ-BVYOLEPJSA-N 420.479 5.193 0 50 HKAA O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)c1ccc(Cl)c(Cl)c1 4828993 RIZMVUKHRXJPSX-UHFFFAOYSA-N 400.221 5.556 0 50 HKAA O=C(CSCc1cccc(Cl)c1)Nc1ccccc1C(=O)NC1CCCCC1 4872325 KBHAKBOTYSHLFB-UHFFFAOYSA-N 416.974 5.274 0 50 HKAA Cc1ccc2c(c1)C(c1c(C)[nH]c3ccccc13)(c1c(C)[nH]c3ccccc13)C(=O)N2C 5013629 FRZZDIHACSDUHC-UHFFFAOYSA-N 419.528 5.885 0 50 HKAA CC(C)(C)c1ccc(OCCn2cc(/C=C3\SC(=N)NC3=O)c3ccccc32)cc1 5102001 JEYMRQGWIAOHGQ-STZFKDTASA-N 419.550 5.156 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4C(=O)C[C@@]3(C)C2=O)cc1 5276428 CQVMAUWRXFAQSM-BUHJGMDRSA-N 406.566 5.869 0 50 HKAA CCCCc1nc(CN2CC[C@@H](c3cccc(OC)c3)Sc3ccccc32)c[nH]1 11912003 BHAFWUJRDWIUQH-QFIPXVFZSA-N 407.583 6.005 0 50 HKAA CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1ccc(C)cc1 17087857 XSTOLBJADAMMBS-UHFFFAOYSA-N 408.354 5.785 0 50 HKAA Cc1cccc(-n2c(/C=C\c3ccc(Br)cc3)nc3ccccc3c2=O)c1 32626890 CEENMWVPCGHUQK-KAMYIIQDSA-N 417.306 5.627 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@H]3CC[C@]12C 257358514 UXVVJRAORJQTJX-KIAZCURUSA-N 404.679 6.609 0 50 HKAA CCCSC1=NC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)N=C1c1ccccc1 263615443 CKNSANVWGOTBOB-UHFFFAOYSA-N 424.545 5.194 0 50 HKAA CCOc1ccc(-n2nc([C@H](C)OC)nc2CCCCc2c[nH]c3ccccc23)cc1 1875346800 BRZJOUAELHOHIO-SFHVURJKSA-N 418.541 5.420 0 50 HKAA CCN(CC)C(=O)c1ccc(NCc2cc(O)cc(C(F)(F)F)c2)cc1Cl 2325759389 DBAGROBWGJQCKA-UHFFFAOYSA-N 400.828 5.159 0 50 HKAA Cc1nc2ccc(C(=O)N[C@H](COc3ccccc3)c3ccc(Cl)c(F)c3)cc2[nH]1 2325874374 KITPYYZTUUCAGY-JOCHJYFZSA-N 423.875 5.214 0 50 HKAA C[C@H]1CC(C)(C)N(C(=O)Cn2nc3sc4ccccc4n3c2=S)c2ccccc21 1067244 IHVKZBIGDBHPJA-AWEZNQCLSA-N 422.579 5.399 0 50 HKAA COc1ccc(CC(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1 1180880 BBPDADXDCMMCQD-UHFFFAOYSA-N 413.589 6.039 0 50 HKAA Clc1ccc(OCc2nc(-c3ccccc3Cl)no2)c(Br)c1 1212154 RMWQVBUCDMGTFT-UHFFFAOYSA-N 400.059 5.385 0 50 HKAA CCCC(=O)Nc1cccc(NC(=O)c2cccc3c(Br)cccc23)c1 1216423 HUSICHIKWUNQPE-UHFFFAOYSA-N 411.299 5.593 0 50 HKAA O=C(COc1ccc2oc(-c3ccco3)cc(=O)c2c1)Nc1cccc2ccccc12 1978228 OQFZNYVHBUHARZ-UHFFFAOYSA-N 411.413 5.224 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1-2 2882383 ARMDDRDHUMZOBP-QGZVFWFLSA-N 419.337 5.851 0 50 HKAA Oc1ccc2ccccc2c1-c1cc(-c2ccccc2)nc2oc(-c3ccccc3)nc12 5572298 LDLZVNZSKVSIEM-UHFFFAOYSA-N 414.464 7.083 0 50 HKAA O=C(Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1)N1CCCCC1 6339712 SZJVBFSJHCBMOR-UHFFFAOYSA-N 415.493 6.042 0 50 HKAA Fc1ccc(-n2ncc3c(C(F)F)cc(-c4ccc(Br)cc4)nc32)cc1 20603126 XWBDEPAQMHHJKK-UHFFFAOYSA-N 418.216 5.927 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cc1C 20615333 HLTLGOOKZMPJAR-UHFFFAOYSA-N 407.439 6.658 0 50 HKAA CCOc1ccccc1N1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 55544049 OCDSODJBMMFMNR-UHFFFAOYSA-N 424.629 5.708 0 50 HKAA C1=C(C2=CC3c4ccccc4C2c2ccccc23)C2c3ccccc3C1c1ccccc12 71782681 PPCCQFMLYUQDFP-UHFFFAOYSA-N 406.528 7.421 0 50 HKAA Cc1ccc(COc2cccc(NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)c2)cc1 170621752 AUQXGXMSPIYYOU-OAQYLSRUSA-N 412.530 5.062 0 50 HKAA Cn1cc(CCC(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 252498936 RRHPMOWFDPOGTG-DEOSSOPVSA-N 422.532 5.087 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 651569 DCVBHVMHGPGZRH-UHFFFAOYSA-N 410.684 6.380 0 50 HKAA O=C(OCc1cccc(COC(=O)c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1 754067 OKSKSWJXXOZIKT-UHFFFAOYSA-N 416.260 5.102 0 50 HKAA CCOc1ccc(-n2c(SCc3ccccc3F)nnc2-c2cccnc2)cc1 1088277 BXMNXQOGITXUQQ-UHFFFAOYSA-N 406.486 5.159 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3ccc(C)cc3o2)c1 2056885 HSDACQBHFDTFAQ-UHFFFAOYSA-N 408.457 6.217 0 50 HKAA O=C(Oc1cc(-c2ccc(Cl)cc2)c2oc(=O)sc2c1)c1ccc(Cl)cc1 2669223 OHDLVYBAHNFWGK-UHFFFAOYSA-N 417.269 6.048 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Cl)cc1Cl 2891184 DIUXAJCKHAUWQB-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA COc1cc2c(cc1NC(=O)COc1ccccc1C(C)(C)C)oc1ccccc12 3959051 BOHXVAPIPBJIBH-UHFFFAOYSA-N 403.478 5.910 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 4854161 KUEAZOQOMWJIED-JTHBVZDNSA-N 408.860 5.730 0 50 HKAA CCCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 5030165 RAJNAFGEILXKGR-UHFFFAOYSA-N 422.912 6.024 0 50 HKAA CC(C)(C)c1cc(NCCCn2ccnc2)n2ncc(-c3ccccc3Cl)c2n1 5208327 AVCQHKPBWJVDRO-UHFFFAOYSA-N 408.937 5.046 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3cc(Cl)ccc3n2)s1 6284312 BXOXZGFPAHGMRC-UHFFFAOYSA-N 407.926 5.504 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2cccc(Br)c2)s1 9301813 BWXDZXYDBLESHF-UHFFFAOYSA-N 409.696 5.265 0 50 HKAA Brc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1 13598721 MDNLCJQJOKTISX-IRLDBZIGSA-N 405.295 5.691 0 50 HKAA O=C(O)c1[nH]c2ccccc2c1C(c1ccsc1)c1c(C(=O)O)[nH]c2ccccc12 15016932 BGNMMWIEMWOXRL-UHFFFAOYSA-N 416.458 5.287 0 50 HKAA C[C@@H]1OCCN(C(=O)Nc2c(Oc3ccc(Cl)cc3)ccc3ncccc23)[C@@H]1C 1875295981 DJIFRLQGABFKRY-CABCVRRESA-N 411.889 5.322 0 50 HKAA COc1cccc(NC(=O)c2cccc(COc3cccc(Br)c3)c2)c1 669055 ONTFTBPIBVZGTE-UHFFFAOYSA-N 412.283 5.289 0 50 HKAA O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1Br 711061 ALGPEBDSLQSPDJ-UHFFFAOYSA-N 405.251 5.279 0 50 HKAA O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccc(F)cc3)sc2c1 716527 OHQGMZAHHNDCPI-UHFFFAOYSA-N 420.490 5.528 0 50 HKAA Cc1ccc(OCC(=O)Nc2c(C(C)C)cccc2C(C)C)c(Br)c1 946425 UXHIFEJNBGNEQP-UHFFFAOYSA-N 404.348 6.022 0 50 HKAA Cc1cc(=O)oc2c(I)c3occ(-c4ccccc4)c3cc12 1049944 PREKBZPXYYIHCQ-UHFFFAOYSA-N 402.187 5.119 0 50 HKAA Cc1ccc(SCc2ccc(C(=O)N3CCN(c4ccccc4F)CC3)cc2)cc1 1079001 NKVGVZCQMJPYNE-UHFFFAOYSA-N 420.553 5.389 0 50 HKAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 1125287 SXKOLEUREKXICR-GOSISDBHSA-N 408.542 5.016 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)cc1 1180341 JQHHRRAWNODREJ-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 1808007 XTIYPSLQVIKETP-UHFFFAOYSA-N 416.590 6.078 0 50 HKAA biogenic O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1 2863988 TUGBYLATVXGEBY-UHFFFAOYSA-N 400.425 5.499 0 50 HKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 4741174 YLMNRIYBBDQDRA-CYBMUJFWSA-N 412.942 5.839 0 50 HKAA Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)NCCOc2ccccc2)c1 4761497 STVNKXKGALQQFP-UHFFFAOYSA-N 403.522 5.506 0 50 HKAA COc1cc2c(cc1NC(=O)[C@H](C)Oc1ccc3c(c1)CCC3)oc1ccccc12 6219315 ARDJATBTAJGFLS-HNNXBMFYSA-N 401.462 5.489 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3C)c3ccc(Cl)c(C)c3n2)cc1 6489952 KTZXOYCQXZREJS-INIZCTEOSA-N 406.957 6.441 0 50 HKAA S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccn(Cc2ccc(Cl)cc2)n1 13330975 BOSMLWWLLLEIGZ-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA CSC(C)(C)C[C@H](C)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1 20600081 XGNZFAKEHMJGIN-SFHVURJKSA-N 414.619 5.001 0 50 HKAA C[C@@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 44123965 RXJCVDBFPSUUTQ-MTNREXPMSA-N 408.538 5.806 0 50 HKAA C[C@H](Sc1n[nH]c(-c2cc(F)cc(F)c2)n1)c1nc2ccccc2n1C(F)F 170640032 NUYLWCNOWDODEZ-VIFPVBQESA-N 407.396 5.348 0 50 HKAA O=C1C[C@@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253405232 IEAFWWUJVDTCFV-FQEVSTJZSA-N 422.436 5.329 0 50 HKAA biogenic CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358501 UVTGFMKBPVLATL-RQQMGDSSSA-N 418.574 5.011 0 50 HKAA COc1cc(CNCCC2C3CC4CC(C3)CC2C4)c(-c2ccccc2)cc1OC 1875351551 AIZLNDBJEKHXQV-UHFFFAOYSA-N 405.582 5.923 0 50 HKAA COC(=O)[C@H](Sc1nc2cc(F)c(F)cc2[nH]1)c1ccc(Cl)cc1Cl 2325825238 JICNEQUEPJZPRG-CQSZACIVSA-N 403.237 5.154 0 50 HKAA CCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)c(Cl)c3)c(Cl)cc12 1117331 KBEBHOKYWPENEF-UHFFFAOYSA-N 411.668 5.577 0 50 HKAA Cc1ccc(CSc2nc3ccc(N4C(=O)c5ccccc5C4=O)cc3s2)cc1 1142747 UCEGDXRUBZJTAD-UHFFFAOYSA-N 416.527 5.698 0 50 HKAA CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(C)c(C)c4)cc3C2=O)cc1 1154552 JYPNPXOZUPZTKO-UHFFFAOYSA-N 415.445 5.073 0 50 HKAA CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 1781077 BNAGTKKBRCRPKY-UHFFFAOYSA-N 409.526 5.491 0 50 HKAA COc1ccc(CSc2nc(N)c3c4c(sc3n2)C[C@H](C(C)(C)C)CC4)cc1 2183168 RJJCIWOYQNRPDD-CQSZACIVSA-N 413.612 5.725 0 50 HKAA CC(C)OC(=O)c1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1 2761382 CQLMXYUEXKSCGC-UHFFFAOYSA-N 413.857 5.330 0 50 HKAA CCCCC(=O)N(c1cccc(F)c1)c1nc(-c2ccc(Cl)cc2)c(C)s1 2839671 OHBXZGRARHNDHK-UHFFFAOYSA-N 402.922 6.766 0 50 HKAA COC(=O)Nc1nc2cc(Cl)c(Oc3ccc4ccccc4c3Cl)cc2[nH]1 2997880 ZVBPHMYWBMZFFY-UHFFFAOYSA-N 402.237 5.994 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 4309641 MSRGQTMOJFCWBQ-FQEVSTJZSA-N 411.343 5.961 0 50 HKAA Cc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)cc1NC(=O)O[C@@H]1CCCC[C@H]1C 4774876 VWJAMOYXRAVDFS-XWDORNJCSA-N 402.535 6.249 0 50 HKAA CC1(C)C[C@@H](C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C2CC2)CCO1 12041639 OPOFTFMFIRZJNX-FQEVSTJZSA-N 413.583 5.066 0 50 HKAA O=C(Nc1ccnn1C1CCN(Cc2cc3ccccc3s2)CC1)C1CCCC1 12440416 XYECZTAXAJNLQJ-UHFFFAOYSA-N 408.571 5.064 0 50 HKAA CSc1cccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)c1 12588841 QCFJXJTXKNKTIY-SFHVURJKSA-N 400.563 5.487 0 50 HKAA S=C(Nc1cc(Cl)cc(Cl)c1)Nc1nn(Cc2ccccc2)cc1Cl 13329419 XXTIJCLNHBXLAZ-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1ccc(C(F)(F)F)cc1NC(=O)Nc1c(F)cccc1Br 113697739 HYPQVNLUKMOLIV-UHFFFAOYSA-N 407.161 5.260 0 50 HKAA CCC(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 170614196 DILAZNSNBWLTKN-LJQANCHMSA-N 407.901 5.293 0 50 HKAA O=C(O)Cc1c(-c2ccccc2)oc2cc3c(cc12)C[C@H](c1ccc(O)cc1)CO3 1848443171 YCXYODLMKOSFDM-SFHVURJKSA-N 400.430 5.151 0 50 HKAA O=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1ccc(F)cc1)c1ccccn1 1857798395 CRGLXSKPNIJMQK-UHFFFAOYSA-N 423.447 5.876 0 50 HKAA Cc1cc(Br)c(COC(=O)c2cc(-c3ccccc3F)[nH]n2)cc1Cl 1875337945 KDHDDPSZLIDUOR-UHFFFAOYSA-N 423.669 5.297 0 50 HKAA CC(C)Oc1ccc2c(N[C@@H]3CCN(c4ccccc4C(F)(F)F)C3)ccnc2c1 2325824792 QGNJQNGGSSIWAN-MRXNPFEDSA-N 415.459 5.732 0 50 HKAA COc1cc(O)c2c(c1CC=C(C)C)C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC2 2332925108 VVODDIVUHLKEHF-UHFFFAOYSA-N 423.292 5.354 0 50 HKAA CC(=O)c1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1 674759 WCEHYWSHNMFINY-UHFFFAOYSA-N 404.304 5.101 0 50 HKAA O=C(COc1ccccc1Cl)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 997248 PRFVFNVHVYUNGY-UHFFFAOYSA-N 415.276 5.263 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)c1cc(I)ccc1Cl 1158783 VCBNQONVMCBDQD-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccccc3C(C)C)c3ccccc3n2)s1 2112239 SWUKULLLQVZFNB-UHFFFAOYSA-N 400.547 6.901 0 50 HKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)Nc1ccccc1C(F)(F)F 2881365 VCUVGKUAAMAHGJ-UHFFFAOYSA-N 413.808 5.140 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F 6430150 QRJSBYCUXKTLHV-UHFFFAOYSA-N 419.309 5.146 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2ccccc2OC(F)F)C1)Nc1ccccc1F 14954190 OAZHMMFEGYLJFE-MRXNPFEDSA-N 406.448 5.058 0 50 HKAA CN(Cc1cc(-c2ccccc2)on1)[C@H]1CCC(=O)N(Cc2cccc(Cl)c2)CC1 14992218 IVYHEHSYOAPRDM-QFIPXVFZSA-N 423.944 5.008 0 50 HKAA Fc1ccc(CSCc2nnc(S)n2-c2cccc3ccccc23)c(Cl)c1 17090448 YUDKOBWIKCAFJC-UHFFFAOYSA-N 415.946 5.935 0 50 HKAA CCOc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4ccccc4[C@H]3C2)cc1 248184759 GWLICBRYZOINPN-NOZRDPDXSA-N 400.478 5.336 0 50 HKAA CCCC[C@H](CC)COC[C@H](C)CO[C@@H](COC[C@H](CC)CCCC)CN(C)C 248267746 OXQSXJOQFXUCQG-CXSMSNRLSA-N 415.703 6.035 0 50 HKAA Cc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(C)c(C)c4)cc3)s2)cc1 1857800493 AMDGRAUEJZFSFT-UHFFFAOYSA-N 415.518 6.175 0 50 HKAA Cc1cccc(Oc2ccc(NC(=O)Cc3ccccc3Br)cn2)c1C 1875336874 OLNZROXHPUBLTN-UHFFFAOYSA-N 411.299 5.434 0 50 HKAA O=C(c1ccccc1Cl)N1N=C(c2ccccc2)C[C@H]1c1nc2ccccc2[nH]1 755008 YZRULNHJCWQIBY-NRFANRHFSA-N 400.869 5.208 0 50 HKAA COC(=O)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1 953521 IAMLQISVZDMQJM-UHFFFAOYSA-N 408.328 5.366 0 50 HKAA COc1cccc(C(=O)COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 992727 BJRAXXAKXPVZQX-UHFFFAOYSA-N 403.459 5.012 0 50 HKAA aggregator Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)c(C)c4)c3C)nc2c1 1206286 PIIGFHVBAWXCDE-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA CC[C@H](C)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2081999 DOEFHWDMOHOSSI-KRWDZBQOSA-N 414.936 7.321 0 50 HKAA CC(C)COP(=O)(OCC(C)C)[C@@H](Nc1ccccc1)c1ccc2c(c1)OCO2 2279447 VDMOIIDTZJXAOM-JOCHJYFZSA-N 419.458 6.064 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 2733744 VCIVJPPQCBUZHW-UHFFFAOYSA-N 414.253 6.096 0 50 HKAA CC[C@H](C)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 2972085 SOCZHIYUAYUBCQ-NSHDSACASA-N 413.686 5.710 0 50 HKAA c1ccc(-c2nc(N3CCc4ccccc4C3)c3cc(-c4ccccc4)sc3n2)cc1 3325504 COBOINFAKRYESJ-UHFFFAOYSA-N 419.553 6.588 0 50 HKAA CC[C@@H](C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)c1ccccc1 4588169 STSDVZPSJQZXRC-LJQANCHMSA-N 418.493 5.088 0 50 HKAA COc1ccc(-c2cc(-c3cccs3)c3c(n2)sc2c(O)cc(=O)[nH]c23)cc1 4625851 YLRBEPAHJXRCIQ-UHFFFAOYSA-N 406.488 5.248 0 50 HKAA Cc1c(NC(=O)c2cncc(Br)c2)cccc1-c1nc2ccccc2o1 4833551 ZIRFMXMVOSIGFJ-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA Clc1ccccc1/C=C/c1nn2c(-c3cccc(Br)c3)nnc2s1 8834381 DBFLUKNZSIDKIJ-CMDGGOBGSA-N 417.719 5.439 0 50 HKAA Fc1ccc(-c2noc3cc(OCc4cc(Cl)cc5c4OCOC5)ccc23)cc1 32104577 HFJHYYWKEQVTSV-UHFFFAOYSA-N 411.816 5.733 0 50 HKAA CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 36371702 YLJFYUPNPBFGPI-ZRYTXKMQSA-N 414.674 7.222 0 50 HKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)O 96024603 LXYBOYDBLJXOBR-HZJYTTRNSA-N 403.500 5.025 0 50 HKAA in-vitro C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1Cl)[C@@H]2O 118913482 XRVKATFJHJNMOP-VTFSRSTISA-N 413.001 6.018 0 50 HKAA O=C1c2cccc3cccc(c23)[C@@H]1[C@@H](c1ccccc1)[C@H]1C(=O)c2cccc3cccc1c23 248071628 YKIFECBUSDHHTD-HNJRQWSBSA-N 424.499 7.037 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2cccc(Cl)c2C)cc1 955477 TWTVPGBRSSNNMX-UHFFFAOYSA-N 422.912 5.481 0 50 HKAA Cc1cc(NC(=O)c2ccc(Br)cc2)ccc1NC(=O)c1ccccc1 1210915 CDZLWQRTZTULIN-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccc(F)cc3)oc2NCc2ccccc2)cc1 1793999 YQTOWHWYAIYIKV-UHFFFAOYSA-N 422.481 5.234 0 50 HKAA CCn1c(SCc2cccc(C(F)(F)F)c2)nc2sc3c(c2c1=O)CCCC3 2389692 CFFFUZJTYXDCOS-UHFFFAOYSA-N 424.513 5.668 0 50 HKAA CCCc1nc2c(Cl)cc(Cl)cc2c(=O)n1-c1ccc(Cl)cc1Cl 2817346 SZZBQFBCSMEMRK-UHFFFAOYSA-N 402.108 5.952 0 50 HKAA O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccc(F)cc1 3002717 YHIIHEKQCYKOET-HMAPJEAMSA-N 419.477 5.641 0 50 HKAA O=c1oc2ccccc2c2c1C(c1cccc(F)c1)c1c(c3ccccc3oc1=O)O2 4363477 KFSBYEVCLBKMME-UHFFFAOYSA-N 412.372 5.324 0 50 HKAA C[C@H](c1ccccc1)n1c(SC2c3ccccc3-c3ccccc32)nc2ccccc21 4632145 UCNRAHBDNSOFII-LJQANCHMSA-N 418.565 7.508 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 12192561 DVLRIAZXCQAXAA-NOZRDPDXSA-N 418.924 6.289 0 50 HKAA CC[C@@H](Oc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1ccccc1Br 16474716 YEZTUGPJCAOSHI-YADHBBJMSA-N 424.338 5.512 0 50 HKAA CCOc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25782179 NQVQBGWJWSOPMY-ZJSXRUAMSA-N 404.897 5.981 0 50 HKAA C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 38215708 JWUBBDSIWDLEOM-UESUBFASSA-N 400.647 6.734 0 50 HKAA C[C@@H](c1ccncn1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 55568856 HQKUVOIPKRJNRK-IBGZPJMESA-N 423.520 5.328 0 50 HKAA COc1ccc(Oc2c(Cl)cnn(C3c4ccccc4-c4ccccc43)c2=O)cc1 73274621 QHVSQUYCVUHYKT-UHFFFAOYSA-N 416.864 5.316 0 50 HKAA in-vitro CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 225538134 PQMOAZDESXAUHJ-UHFFFAOYSA-N 415.599 5.026 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349105 LNGLEOIUQBVRRY-COOVLLJXSA-N 400.647 6.856 0 50 HKAA FC(F)Oc1cc(Br)c(Br)c(SC(F)(F)F)c1 263623456 HQSISCXPYPNAIW-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA O=C(NCc1cc(C(=O)O)sc1Cl)OCC1c2ccccc2-c2ccccc21 958645755 ASJNHUUJKDPNTP-UHFFFAOYSA-N 413.882 5.138 0 50 HKAA C[C@@H](NC(=O)N1CCC[C@@]1(C)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 1875305889 LPIRECPWIVUXGQ-VLIAUNLRSA-N 410.867 6.141 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)[C@H](C)c3ccccc3C(F)(F)F)cn2)cc1 1875335009 OPVBILSZTXQOJJ-OAHLLOKOSA-N 400.400 5.943 0 50 HKAA O=C(N[C@H](c1ccccc1)[C@@H]1CCCc2ccccc21)c1cnoc1Cc1ccccc1 2325825692 ZIXGKIUZIZEFHM-SHQCIBLASA-N 422.528 5.857 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)c(C)c1 722364 BYXXEJXNSMFKLB-UHFFFAOYSA-N 410.461 5.387 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1sc2ccccc2c1Cl 1068969 UDKKNNBHMFXFCL-UHFFFAOYSA-N 419.893 6.319 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cc(I)ccc1Cl 1185739 BDMGNEASYXVUKW-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 1305320 VLTCFEGFAYNYMN-ZDUSSCGKSA-N 416.934 5.928 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc2c(c1)OCO2 2858815 MMNKIFZIRNVBDC-UHFFFAOYSA-N 410.788 5.268 0 50 HKAA Cc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@@H]2c2ccc(F)cc2)cc1 2861751 PTRKZDXLZLRHQC-QFIPXVFZSA-N 417.411 5.125 0 50 HKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1 13329437 GIOUJJWULKVQHD-UHFFFAOYSA-N 406.942 5.855 0 50 HKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 100187132 VXKOXQSDVLPQFM-CNXCYTMISA-N 421.471 5.249 0 50 HKAA COc1ccc(-c2nc3n(n2)[C@](C)(c2ccc(Cl)cc2)Nc2ccccc2-3)cc1 253430568 FJQUYCAFXXQQMR-HSZRJFAPSA-N 402.885 5.421 0 50 HKAA Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)c2c(-c3ccccc3)noc2C)c1 825162234 VXEUKTWWQLLSOQ-UHFFFAOYSA-N 403.482 5.339 0 50 HKAA CCc1ccc([C@@H](O)CN(Cc2ccccc2)C(=O)c2cc3ccccc3n2C)cc1 2325853684 YWUMPLYAIVVYGC-SANMLTNESA-N 412.533 5.117 0 50 HKAA C[C@H](NC(=O)c1ccccc1NC(=O)CCSc1ccccc1)c1ccccc1 664450 GBHQMZSHCOPFMU-SFHVURJKSA-N 404.535 5.299 0 50 HKAA CCc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 904184 PKQBFUDSURIGAP-UHFFFAOYSA-N 405.548 5.652 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1nc2c(Cl)c(Cl)ccc2s1 1122861 UUHCZLQVAQWIPB-UHFFFAOYSA-N 403.290 6.017 0 50 HKAA CCCCCC[C@@H](C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2171129 IFIKZQZRVSEJIM-MRVPVSSYSA-N 416.128 6.514 0 50 HKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@@]1(C)CC1(Cl)Cl 2762842 SFIQJXXDHUPWJL-QGZVFWFLSA-N 416.301 5.253 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 2842803 QTDTVBJYUBJXMV-UHFFFAOYSA-N 402.519 6.104 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1 2855774 WUTQORPPVZGPGX-INIZCTEOSA-N 406.482 5.371 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1Cl 2884358 HDQFPSZTFCUJQT-MRVPVSSYSA-N 423.521 5.815 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc(Cl)ccc1Cl 2887175 ICLOAOBAKGNUIX-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA CC(C)c1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1 2963453 RHTQXLNTQJHPDR-UHFFFAOYSA-N 403.365 6.766 0 50 HKAA COc1cc(C=O)ccc1OCCCCOc1c(C)cc(C)cc1Br 2985402 MGQGLYPBEYUVJN-UHFFFAOYSA-N 407.304 5.125 0 50 HKAA CC(=O)[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 4081304 YYJQALYDDZZWSF-YQWKVKNLSA-N 400.603 5.335 0 50 HKAA biogenic Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 4715913 FIKXZGZYKWSBMH-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1cccc(C(F)(F)F)c1)CC2 11980444 WFVBRGZIYXNXMR-OAQYLSRUSA-N 420.519 5.314 0 50 HKAA C[C@H](c1nccs1)N(C)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12301934 RIGBRUVVKIRASN-LLVKDONJSA-N 402.932 5.006 0 50 HKAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2c[nH]nc2-c2ccc(F)cc2)C1 12317743 ZNCLVLYUQDETTJ-KRWDZBQOSA-N 409.530 5.033 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@H]1c1nccs1 12579150 UKDCUDBHCZPZPV-KRWDZBQOSA-N 407.461 5.853 0 50 HKAA CCOC(=O)c1c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)sc2c1CCCC2 18020572 XLFCYUNHKBDJJR-DENWDJDJSA-N 415.599 5.739 0 50 HKAA CC1(C)Sc2c(-c3ccccc3)c3c(c(-c4ccccc4)c21)Cc1ccccc1C3 43214852 MIVFWFIQADMLGN-UHFFFAOYSA-N 404.578 7.856 0 50 HKAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 100648083 RSKOPIMLZIMXIT-KFMSBCHRSA-N 402.277 5.321 0 50 HKAA CC(C)(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1 113732016 BGRQEGFCUQGDBL-FGZHOGPDSA-N 419.569 5.813 0 50 HKAA CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@H]12 1772820421 WITVYVWRRGIEDG-BVXQJKRMSA-N 412.702 8.067 0 50 HKAA CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@]4(C)CC[C@@H]32)C1 1857741701 HHENOUDBWKNPAB-IRMULARKSA-N 400.603 6.401 0 50 HKAA O=C(COc1ccccc1C(=O)NC1CCCCCCC1)Nc1ccc(Cl)cc1 1123941 SMYNAFDWCILKPS-UHFFFAOYSA-N 414.933 5.200 0 50 HKAA CCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1cc(OC)ccc1OC 1140999 BDCGMQLRLTVYHO-UHFFFAOYSA-N 416.930 5.864 0 50 HKAA CCCCOc1cccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc3n2)c1 2108243 FQFLTKPBMAIZID-RTBURBONSA-N 418.537 5.330 0 50 HKAA Cc1ccc(/C=C/C(=O)Nc2ccc(C)cc2NC(=O)/C=C/c2ccc(C)cc2)cc1 2745160 YOTVZKXVRNOWIN-DISAMGIASA-N 410.517 5.916 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 2877541 LUZQORKXJLDCJG-UHFFFAOYSA-N 410.260 5.963 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2 2904747 JGRWZXPVTYPKBP-UHFFFAOYSA-N 424.953 6.093 0 50 HKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(Br)cc1F 2970640 OGJNIULEXDCXBA-UHFFFAOYSA-N 407.066 5.221 0 50 HKAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 2983583 TYKQABWHVJLFSM-UHFFFAOYSA-N 417.745 5.562 0 50 HKAA C[C@H](c1ccc(CCc2ccccc2)cc1)c1cc2ccc1CCc1ccc(cc1)CC2 3136859 ZKBMLCGMWJHXCH-XMMPIXPASA-N 416.608 7.507 0 50 HKAA Cc1ccc([C@@H]2C[C@@H]2c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)cc1 6923588 YYJZSGGIAMLBNS-NEWSRXKRSA-N 416.594 6.070 0 50 HKAA S=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13330435 IMNBJKJFXAGSMK-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA C=Cc1ccc(C(=O)N2CCOc3ccc([C@H](O)CCc4ccccc4)cc3C2)cc1 14990300 CEKBFVUKWLHNQN-RUZDIDTESA-N 413.517 5.031 0 50 HKAA COc1cccc2c1CC[C@@H]1[C@H]2CC[C@@H]2C[C@H](OC(=O)c3ccccc3)CC[C@@]21C 25691930 HSLOORALMSUDQM-XCANOERRSA-N 404.550 6.167 0 50 HKAA c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1 95567261 QNRODODTMXCRKU-UHFFFAOYSA-N 415.500 5.880 0 50 HKAA in-vitro Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 728404 FIOQNDVAQPNWOB-UHFFFAOYSA-N 418.880 6.135 0 50 HKAA O=C(Nc1cccc(I)c1)C(c1ccccc1)c1ccccc1 1213276 NKNLDSNKCJOLAZ-UHFFFAOYSA-N 413.258 5.062 0 50 HKAA CCCOc1cccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)OC(C)C)c1 2088425 ULPDYWLVSLGQNG-UHFFFAOYSA-N 423.534 6.021 0 50 HKAA COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)sc2c1-c1ccccc1CC2 2783268 DDMCXJIQTBONMA-UHFFFAOYSA-N 415.873 5.345 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)Nc1ccc(F)cc1 2825811 LIBRGNIJZWMVIB-UHFFFAOYSA-N 417.436 5.179 0 50 HKAA Cc1ccc(OCCn2cnc3scc(-c4ccc5ccccc5c4)c3c2=O)cc1 4424160 OZLWVUSYWWZVMZ-UHFFFAOYSA-N 412.514 5.666 0 50 HKAA Clc1ccc2c(N3CCN(c4ccnc5cc(Cl)ccc45)CC3)ccnc2c1 4489472 XSMHXIXQAIQGTD-UHFFFAOYSA-N 409.320 5.416 0 50 HKAA in-vitro CCN1CCN(c2ccc(NC(=O)CC34CC5CC(CC(C5)C3)C4)cc2Cl)CC1 5063889 JCNLXXLYNNHXMR-UHFFFAOYSA-N 416.009 5.027 0 50 HKAA CCOc1ccc2nc(C)cc(Nc3ccc(OCc4ccccc4Cl)cc3)c2c1 5809196 OEDVOBHPYXBCGS-UHFFFAOYSA-N 418.924 6.918 0 50 HKAA COc1cc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)c(Cl)cc1O 11840224 UCJXLNZNUJUUNM-HNNXBMFYSA-N 421.928 5.552 0 50 HKAA Cc1cc(C)c(NC(=O)c2cc(C)nc3onc(-c4ccc5c(c4)OCO5)c23)c(C)c1 13641517 BQLABRSRARRPCM-UHFFFAOYSA-N 415.449 5.104 0 50 HKAA CSc1ccc(-c2nc(CN3CCC(Oc4ccccc4F)CC3)c(C)o2)cc1 14954702 HSRYELMEKNYAMK-UHFFFAOYSA-N 412.530 5.554 0 50 HKAA Cc1ccccc1CCN1CCC(CN(C(=O)CCC(F)(F)F)C2CCCC2)CC1 15064925 VRUJGYPZSYWHEB-UHFFFAOYSA-N 424.551 5.363 0 50 HKAA O=C(NCc1cc(-c2ccccc2)on1)c1ccc2oc(Cc3ccccc3)nc2c1 15073588 FBHCESXVNRREMF-UHFFFAOYSA-N 409.445 5.004 0 50 HKAA CCc1nnc(NC(=O)c2cc(-c3ccccc3OC)nc3ccc(Cl)cc23)s1 16392313 CXVJOXQDUXXTAB-UHFFFAOYSA-N 424.913 5.230 0 50 HKAA COc1ccc(Br)cc1CN(CCc1ccccc1)Cc1ccccc1 23281127 OQTHPSHISSSFHQ-UHFFFAOYSA-N 410.355 5.703 0 50 HKAA [Sn]CCCC(C1CCCCC1)(C1CCCCC1)C1CCCCC1 206023353 UGTPHCTXZFAHAR-UHFFFAOYSA-N 422.265 7.081 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C(=O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257349005 KTMRGGHFNOAMRH-OEYLAPNFSA-N 402.663 6.792 0 50 HKAA C[C@@H](C(=O)O)N(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 309577646 OWOCAGIMMXNNNP-INIZCTEOSA-N 419.452 5.050 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)cc1 647312 DDXMTFWTSYUWID-DVECYGJZSA-N 400.522 5.904 0 50 HKAA Cc1ccc(O)c(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)c1 820435 XWNRFYHDGWQKJU-UHFFFAOYSA-N 420.472 5.330 0 50 HKAA Cc1ccc(C)c(OCC(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)c1 1070423 PIOUVIZWBIPZNB-UHFFFAOYSA-N 419.525 5.094 0 50 HKAA COc1cc(C)c(/C=C2\SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc1C(C)C 1166553 FPOIGLRPBVFAMC-UUYOSTAYSA-N 423.534 5.355 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)c3ccccc3n2)c(OC)c1 1200473 IDSGEOOKGRWWQM-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA CO[C@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccccc1 1201549 WNPCKSNGXUWGCP-NRFANRHFSA-N 424.294 5.006 0 50 HKAA O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc2c(c1)Cc1ccccc1-2 1444253 ZZVOYKBAXOPYPP-UHFFFAOYSA-N 419.502 5.100 0 50 HKAA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1cccc(Br)c1 1925960 WEDQORVVUDCOHP-SDNWHVSQSA-N 408.295 5.680 0 50 HKAA Cc1cccc(C(=O)N[C@@H](Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)c1 2071819 NKJSAHJUYUUHEQ-LJQANCHMSA-N 407.728 5.686 0 50 HKAA CCCCOc1c(Cl)cc(C(=O)Nc2ccccc2C(F)(F)F)cc1Cl 2851519 VBAMQXCHIIKMOX-UHFFFAOYSA-N 406.231 6.443 0 50 HKAA CC(C)Oc1ccc(CNC(=O)C[C@@H](c2ccccc2)c2cc(Cl)ccc2O)cc1 2867435 GKTLATIRVIDXLX-QFIPXVFZSA-N 423.940 5.671 0 50 HKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Cl)c1Cl 2951294 WJCJVSBDNIUDJC-UHFFFAOYSA-N 402.121 6.283 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c(Cl)c2)cc1 5682750 JLHVMQFQNUTDSP-JTHBVZDNSA-N 409.316 6.544 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CN2 15449132 XYNPYHXGMWJBLV-XWEQGMHSSA-N 415.662 5.367 0 50 HKAA O=C(NC[C@H](c1cccs1)N1CCCCC1)c1cc(-c2ccc(Cl)cc2)on1 32622155 GJFGPVAWUNADFG-GOSISDBHSA-N 415.946 5.014 0 50 HKAA CC1=C[C@H]2C=C[C@H]1[C@@H]1[C@@H]2[C@@H]2[C@@H]1[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 104289344 WHPKYFFPEMEUCT-DAHPQDFQSA-N 404.553 6.447 0 50 HKAA c1ccc(-c2ccc(C3=NN4[C@H](c5ccccc5)Oc5ccccc5[C@H]4C3)cc2)cc1 230085976 ZKWOQNSONQFTAY-IAPPQJPRSA-N 402.497 6.596 0 50 HKAA FC(F)(F)c1cnc(-c2cnn3c(C(F)(F)F)cc(Cl)nc23)c(Cl)c1 261494973 YXKNILWDUAQRBF-UHFFFAOYSA-N 401.097 5.136 0 50 HKAA COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccccc4)on3)cc2)cc1 1775975665 FCISXLAJEMIIOI-UHFFFAOYSA-N 400.434 5.073 0 50 HKAA c1ccc(-c2ccc(-c3cn4c5ccccc5n(CCN5CCCCC5)c4n3)cc2)cc1 753569 RCYTVILOJWIREZ-UHFFFAOYSA-N 420.560 6.109 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1 832689 VUJIKHANNZJKJV-VGSWGCGISA-N 406.913 5.697 0 50 HKAA Ic1ccc(Nc2nc(-c3cccnc3)nc3ccccc23)cc1 947592 RHPGDHGAPKMVIE-UHFFFAOYSA-N 424.245 5.040 0 50 HKAA Cc1cccc(COc2ccc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cc2)c1 1113145 FSOPEDBXDCUWFY-KQWNVCNZSA-N 414.530 5.178 0 50 HKAA Cc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(Br)cc2)cc1 1117223 VGMWTLAMBMOXPA-UHFFFAOYSA-N 416.340 5.153 0 50 HKAA COc1ccc(C(=O)CSc2nc3cc(OC)ccc3n2Cc2ccccc2)cc1 1200605 OFOVFZHMPRCCRK-UHFFFAOYSA-N 418.518 5.077 0 50 HKAA CCC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(C(C)C)cc3)c2C(N)=O)C1 2082007 HGJTVXZMGSFFTN-JZUUQJBKSA-N 410.583 5.527 0 50 HKAA C[C@H]1CCCCN1C(=O)c1ccccc1NC(=O)c1cccc2c1oc1ccccc12 4760934 WCDLWHDBQNNIKE-KRWDZBQOSA-N 412.489 5.853 0 50 HKAA CCCCCCNC(=O)/C(=C\c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1 5502072 SOHYKCDPQJLBHI-XSFVSMFZSA-N 419.352 5.461 0 50 HKAA COc1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Cl)c1O 6727389 UJASMGWZVGKARU-HRAATJIYSA-N 412.898 5.358 0 50 HKAA C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 8143640 XYNPYHXGMWJBLV-VXPJTDKGSA-N 415.662 5.367 0 50 HKAA biogenic,in-vitro O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(-c2ccc(Cl)cc2)o1 15768120 UDNKOPMONZYURE-UHFFFAOYSA-N 424.831 5.746 0 50 HKAA Cc1ccccc1NC(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20616909 TVHFWFRTAGPWOM-UHFFFAOYSA-N 401.413 5.667 0 50 HKAA Cc1noc(C)c1[C@H]1CCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C 33269848 BDRQRAKKUHLRGM-OAHLLOKOSA-N 403.841 5.025 0 50 HKAA Cc1c([C@H](C)NCc2cnc(-c3ccc(Cl)cc3)nc2)cnn1-c1ccccc1 55042197 FJRONZTTXBYDCB-INIZCTEOSA-N 403.917 5.142 0 50 HKAA Cc1cc(C(=O)N2CCCC[C@H]2C)ccc1NCc1ccc(Oc2cnccn2)cc1 253416014 LGVCFJDOGRSWRS-LJQANCHMSA-N 416.525 5.204 0 50 HKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC2(C=C(C)CCO2)CC1 1704297542 BHIHKWSDTPRXTB-UHFFFAOYSA-N 417.549 6.118 0 50 HKAA O=C(N[C@@H](c1ccccc1Cl)C1CCCCC1)c1nnc2c(F)cccc2c1O 2325842141 PMXZBHWQTJDYEB-GOSISDBHSA-N 413.880 5.179 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)c(OC)c1 652485 XBQCRNAFSLJEMA-KRWDZBQOSA-N 412.489 5.410 0 50 HKAA CCOc1ccccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)c(OC)c1 951262 BYGNHGPRFNDWBW-JQIJEIRASA-N 403.478 5.325 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 980437 KMMLGKWONMPKHV-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)C(C)C 1068691 PFLDRRBTHLKJFQ-UHFFFAOYSA-N 412.873 5.455 0 50 HKAA CCn1c(SCC(=O)c2ccccc2)nnc1-c1sc2ccccc2c1Cl 1123152 LZOITVYXKKIIHA-UHFFFAOYSA-N 413.955 5.808 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)cc4)ccc3o2)cc1 1169754 PJBJRWKAZXYEFB-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(Cl)c(Cl)c1 1217068 ZTIFJDRKKPALGU-CQSZACIVSA-N 409.319 5.027 0 50 HKAA O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccccc1Cl 1746136 UGCGRMZIGUPOQH-UHFFFAOYSA-N 424.978 6.809 0 50 HKAA CCc1cc(Br)ccc1NC(=O)c1csc2c1CC[C@H](C(C)(C)C)C2 2754965 JRIFTJHVIIBXSQ-AWEZNQCLSA-N 420.416 6.476 0 50 HKAA COc1ccc(OC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 2862105 LRGVOYRNOLSPHN-UHFFFAOYSA-N 412.401 5.378 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1sc2cccc(F)c2c1Cl 2872782 JFLJKWFLAUQQGY-UHFFFAOYSA-N 408.203 6.618 0 50 HKAA CCCc1n(Cc2ccc(Cl)cc2)c2ccccc2[n+]1Cc1ccc(Cl)cc1 5567988 BTIFFWSDEOFIDI-UHFFFAOYSA-N 410.368 6.285 0 50 HKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1C 9186699 GXRFPRJQASBNIO-UHFFFAOYSA-N 423.325 5.685 0 50 HKAA CCc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)o1 12055138 BNKFMAKMYJUSIM-XMMPIXPASA-N 420.597 5.072 0 50 HKAA Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4)nc3)CC2)s1 12308845 LVMNWLBMJMJXQW-UHFFFAOYSA-N 407.539 5.095 0 50 HKAA COc1cccc2ccc(CN3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)nc12 12707655 AKHRNEWYLZPSMF-SFHVURJKSA-N 421.516 5.013 0 50 HKAA Cc1cccc2c(C(=O)N3CCN(Cc4ccccc4)CC3)cc(-c3ccccc3)nc12 20418350 KYIQTFKLXKGCBI-UHFFFAOYSA-N 421.544 5.168 0 50 HKAA COc1cccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)c1 20603965 MKQDMPMHVHGAHI-UHFFFAOYSA-N 403.454 5.182 0 50 HKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](C)C[C@H]4CCC[C@@]3(O4)C(=O)C[C@]12C 25555343 HXZHKSJRLUJGSY-OTMYABIWSA-N 404.591 5.325 0 50 HKAA Cc1ccc([C@H](CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)N2CCC(C)CC2)o1 32622956 UFWLVSQNVQTLKM-QFIPXVFZSA-N 421.541 5.063 0 50 HKAA c1ccc(-c2ccc(Nc3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc2)cc1 149657524 SWTKZXWNEZJKNY-UHFFFAOYSA-N 410.520 8.194 0 50 HKAA CC(C)C[C@H](C(=O)N1CCc2[nH]c3ccc(OC(F)(F)F)cc3c2C1)n1cccc1 263588569 VUQXVPRUBAMODX-HXUWFJFHSA-N 419.447 5.040 0 50 HKAA CC1(c2ccccc2)CCN(C(=S)Nc2ccccc2OCC(F)(F)F)CC1 2325853294 KYNTZDPFRPQCDY-UHFFFAOYSA-N 408.489 5.378 0 50 HKAA COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)c1cccs1 662941 QALNQPWYVNHELH-UHFFFAOYSA-N 412.319 5.822 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)cc1OC 1073589 JPZJRKDPGNDUFW-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA COc1ccc(-c2cc(OC(=O)c3ccc(F)cc3)c3c(C)oc(C)c3c(=O)c2)cc1 1094565 QMUJKOXVDMHENR-UHFFFAOYSA-N 418.420 5.444 0 50 HKAA biogenic O=C(Nc1nncs1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 1114984 BSERZPMDPIXFIA-UHFFFAOYSA-N 401.278 5.312 0 50 HKAA C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 1115149 OXGROXBRUSIHQU-HNNXBMFYSA-N 424.331 5.882 0 50 HKAA O=S(=O)(/C=C/c1ccccc1)N1C=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12 1204001 CCPRLRGFKQTUSB-AZBDZEDCSA-N 412.514 5.544 0 50 HKAA CC[C@@]1(C)C[C@@]2(CCCN(CCC(O)(c3ccccc3)c3ccccc3)C2)CCO1 1246586 GQLQFNCLQFWVRE-IZZNHLLZSA-N 407.598 5.374 0 50 HKAA O=C(COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12)c1ccccc1 2078773 NFWNMDQYTXQOSY-UHFFFAOYSA-N 416.436 5.470 0 50 HKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c(Cl)c1 2986052 ABJDBKXDOQBUGR-UHFFFAOYSA-N 412.876 6.862 0 50 HKAA CCc1cc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C)oc2cc1OC(C)=O 2996746 ISRCMGSBTWBMCO-UHFFFAOYSA-N 414.457 6.048 0 50 HKAA COc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1OCc1ccccc1 4675788 ATVNYISTEZCGHW-UHFFFAOYSA-N 416.565 5.213 0 50 HKAA C[C@H](Cc1ccccc1)NCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 4697278 MSXWFYBNKMNHSE-MRXNPFEDSA-N 408.954 5.690 0 50 HKAA COc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccc(C)cc2)cc1 4964782 JKWZSDOJMHSMCV-JCMHNJIXSA-N 420.896 5.067 0 50 HKAA NC(=O)c1ccsc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 6557973 IDNSOXGLORDWGC-UHFFFAOYSA-N 402.928 5.045 0 50 HKAA CC(C)=CCC[C@@H](C)CN1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 12316026 VZJKGHNSDRLOOT-LJQANCHMSA-N 412.553 5.294 0 50 HKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3ccccc3C(F)(F)F)c2C)cc1 13331619 WWYXIJIMWGFSCU-UHFFFAOYSA-N 402.420 5.519 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C2CCCCC2)cc1 19924573 BYWCZOFGWADRKP-RBBKRZOGSA-N 419.327 6.582 0 50 HKAA O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cc(-c2ccc(Cl)cc2)[nH]n1 1875256920 GUJUXMZQUCLDRY-UHFFFAOYSA-N 419.897 5.359 0 50 HKAA CC1(C)CC[C@@H](NC(=O)CCc2cccc(OC(C)(C)C)n2)[C@H](c2ccccc2)C1 1875329167 IEZVILRLICSXPZ-FCHUYYIVSA-N 408.586 5.670 0 50 HKAA COc1cc(OC)c(NC(=O)Oc2cc(C)c(Br)cc2C)cc1Cl 640900 XBDFEALXQJWUQD-UHFFFAOYSA-N 414.683 5.347 0 50 HKAA CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1nc2ccccc2s1 943943 BDPUEXBZKARNDW-UHFFFAOYSA-N 419.344 5.374 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3cc(C)ccc3C(C)C)cc2)cc1 957955 WEZFSZUITDUOIO-UHFFFAOYSA-N 417.505 5.664 0 50 HKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)CSc1ccc(Cl)cc1 1158294 MZDPJEZNSSGGLZ-UHFFFAOYSA-N 408.914 5.113 0 50 HKAA CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2cc1OC(C)=O 1165668 AOAYNXIMRMBXFD-UHFFFAOYSA-N 410.319 5.231 0 50 HKAA Cc1c(Br)c(Br)c(C)c(Br)c1Br 2015107 RXKOKVQKECXYOT-UHFFFAOYSA-N 421.752 5.353 0 50 HKAA in-vitro Cc1cccc(-c2cc(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)c1 2082073 VUZRKXRFAKLAPQ-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA Cc1ccc(-c2csc3nnc(SCC(=O)Nc4ccc(Cl)cc4)n23)cc1 2859334 NEFSBZUMNVEZOI-UHFFFAOYSA-N 414.943 5.150 0 50 HKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1Cl 2887273 AJMOSAGSEGPKNK-UHFFFAOYSA-N 420.852 5.599 0 50 HKAA CCCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 2990509 MIRYABUMGZGVDA-MSVKLTOBSA-N 423.512 5.046 0 50 HKAA biogenic CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(F)cc1 4825422 SWCABGJXOPGLPH-UHFFFAOYSA-N 413.470 5.057 0 50 HKAA C[C@H](NC(=O)c1cc(COc2c(F)cccc2F)on1)c1cccc2ccccc12 12432251 NQFOYJVEFSQCLF-AWEZNQCLSA-N 408.404 5.176 0 50 HKAA Cc1ccc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(C)cc3)c2C)cc1 13960625 MJJVEPHVOOXJSZ-UHFFFAOYSA-N 407.344 7.438 0 50 HKAA Cc1ccc(C)c(-n2cc(CN[C@H](C)c3csc(C)n3)c(-c3ccccc3)n2)c1 14980896 IRKNIELSBKWCHL-GOSISDBHSA-N 402.567 5.772 0 50 HKAA CCOc1cccc2cc(-c3nc4ccccc4[nH]3)/c(=N/c3ccccc3Cl)oc12 17130817 YBCZUCYJZJKVHK-COOPMVRXSA-N 415.880 6.261 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](O)CC(=O)O 27638834 IBFIBMHGNMSQLB-NZRYSPDRSA-N 405.579 5.084 0 50 HKAA in-vitro CSc1ccccc1C(=O)[C@H]1CCCN(Cc2cnc(-c3ccccc3C)nc2)C1 55575971 XSZAUCRPZOGUAM-FQEVSTJZSA-N 417.578 5.269 0 50 HKAA CCCC[C@@H](CC)C(=O)OCCCCCOCCOC(=O)[C@H](CC)CCCC 71769656 UZLAKHWAAOIQOC-NHCUHLMSSA-N 400.600 5.693 0 50 HKAA Cc1[nH]c(-c2ccc(Oc3ccccc3OC(F)(F)F)o2)nc1-c1ccccc1 1857780431 GDKZFEWZMKYBOT-UHFFFAOYSA-N 400.356 6.336 0 50 HKAA COc1ccc(-c2coc3cc(OC/C=C/c4ccccc4)cc(O)c3c2=O)cc1 2325809465 SNJNYUQQJLEXHG-VMPITWQZSA-N 400.430 5.266 0 50 HKAA O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@@H]1CCC[C@@H]2CCCC[C@H]21 2325817659 JQWRZFPBCHBJMH-WWPVKYPJSA-N 417.549 5.600 0 50 HKAA O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1 538656 JXAGDPXECXQWBC-LJQANCHMSA-N 410.922 6.073 0 50 HKAA investigational COc1ccc(-c2cc(C(=O)Oc3cccc4cccnc34)c3ccccc3n2)cc1 863004 NCVJLJIKUFDHPE-UHFFFAOYSA-N 406.441 5.678 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(OC)c3)nc3ccccc3c2=O)cc1 1088881 QAOUGOCKNVKLBW-UHFFFAOYSA-N 418.518 5.085 0 50 HKAA CCCc1cc(=O)oc2cc(O[C@@H](C(=O)OCC)c3ccccc3)c(Cl)cc12 1152513 SWKDQPHCKQHXTA-OAQYLSRUSA-N 400.858 5.082 0 50 HKAA Cc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 1859905 PMTQPFFANRYHLH-UHFFFAOYSA-N 408.221 6.980 0 50 HKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1cccc(COc2cccc(Cl)c2)c1 2749370 WSAJVLUDRSGQRS-UHFFFAOYSA-N 417.896 5.416 0 50 HKAA Cc1ccc(N(Cc2ccco2)C(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1 2970250 MXFZIVYNFCWRPW-UHFFFAOYSA-N 424.711 6.160 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 4854059 VCSXMDDEIJBENF-ZJSXRUAMSA-N 402.881 5.401 0 50 HKAA CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCCC2)cc1 5035520 KRSHJBOTEXWMAQ-UHFFFAOYSA-N 406.482 5.603 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 19878871 CVNHDPOCRKRVGK-VWNXMTODSA-N 422.887 6.120 0 50 HKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 25573042 OPNMMOOPESGRMH-FXAWDEMLSA-N 413.246 5.424 0 50 HKAA Cc1ncc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)s1 55254755 HAPOYEZLPXGFFD-UHFFFAOYSA-N 409.530 5.108 0 50 HKAA O=C1c2ccccc2C(=O)N1CCCCCCn1c(-c2ccccc2)nc2ccccc21 96027326 KMADBJIKONNZNR-UHFFFAOYSA-N 423.516 5.560 0 50 HKAA CCc1ccc(Cl)c(CC)c1NC(=O)c1sc2nc(C3CC3)nc(C)c2c1C 170592933 YHKBKINCXATXNJ-UHFFFAOYSA-N 413.974 6.216 0 50 HKAA O=C(Nc1ccc(-c2ccccc2)cn1)c1cnn(-c2ccccc2)c1C(F)(F)F 195575286 ABLSWSWOXWPDKE-UHFFFAOYSA-N 408.383 5.205 0 50 HKAA CCCC[C@H](CC)COC(=O)c1cc(CO)ccc1C(=O)OC[C@H](CC)CCCC 498051305 PCFGQUQZPOHRJV-UXHICEINSA-N 420.590 5.925 0 50 HKAA CCCCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl 1875303140 XOXHPWJVTFHJBX-UHFFFAOYSA-N 421.990 5.162 0 50 HKAA O=C(c1conc1-c1ccc(Cl)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822964 ZOMKPSMSJHTEDW-UHFFFAOYSA-N 417.292 5.332 0 50 HKAA O[C@@H](c1ccccc1)[C@H]1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1 2325870466 YSBBUWFKVVEYNU-UXHICEINSA-N 402.416 5.058 0 50 HKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)cc1 632215 UAVXBZLONFHMJJ-SFTDATJTSA-N 418.909 5.206 0 50 HKAA Cc1nn(-c2ccccc2)c(C)c1NC(=S)NC(=O)/C=C/c1ccc(C(C)C)cc1 1123535 JRWYZYQRKHOZNP-NTCAYCPXSA-N 418.566 5.139 0 50 HKAA S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCCC1 1162945 KPOGJKYZCRHWQO-UHFFFAOYSA-N 404.495 5.333 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc(C(C)=O)c1C 1227016 WYXYBDSYXVZHFS-UHFFFAOYSA-N 407.491 5.355 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1 2304586 TZYBUEJOCQOKFL-HRAATJIYSA-N 421.338 6.041 0 50 HKAA O=C(NCCSc1ccc(Cl)cc1)c1ccc(CSc2ccccc2)cc1 2981868 PGOCIRIEJYGBQG-UHFFFAOYSA-N 413.995 6.154 0 50 HKAA CCN1C(=O)c2cccc3c(NC(=O)C(c4ccccc4)c4ccccc4)ccc1c23 4159345 ZBSCRZQUOZPSFN-UHFFFAOYSA-N 406.485 5.591 0 50 HKAA O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)cc3Cl)cc(O)c12 5554610 IUELOHMKJLAZTK-UHFFFAOYSA-N 413.256 6.051 0 50 HKAA biogenic COc1ccc([C@@H](C)N(C)C(=O)c2csc3nc(-c4cccc(F)c4)cn23)cc1 12432761 OHZDUUUAQHHCLN-CQSZACIVSA-N 409.486 5.044 0 50 HKAA CCOc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 13132412 HOCMUOBLOHZWPG-OXQOHEQNSA-N 415.559 5.145 0 50 HKAA Nc1c(C(=O)N2CCc3ccccc32)sc2nc(C(F)F)cc(-c3ccccc3)c12 13882272 CJVJNVQQDXDXMD-UHFFFAOYSA-N 421.472 5.686 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(COC)o2)cc1 14974046 ASFXIIPHTHTJDV-SANMLTNESA-N 416.521 5.454 0 50 HKAA Cc1cccc(Cn2c(=O)c(CN[C@H](C)c3csc(C)n3)cc3ccc(C)cc32)c1 14982975 WNZPUDNIDTZOMB-GOSISDBHSA-N 417.578 5.282 0 50 HKAA Cc1cccc(CSCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)c1 17123281 RJRGZHZDDVRATL-UHFFFAOYSA-N 404.948 5.577 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C/C=C/c1ccccc1)CC2 19732682 ADXAZGRZMQUCNW-ZRFNAWPJSA-N 419.952 6.018 0 50 HKAA Cc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc21 20608051 BBAFMVZRBDPRAH-UHFFFAOYSA-N 403.385 5.031 0 50 HKAA CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257358116 RTLUSWHIKFIQFU-QPHLQRFSSA-N 412.702 8.089 0 50 HKAA Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3C)C[C@@H]2c2ccccc2C)cc1 408525559 AUGKWKCHABCRMX-XMMPIXPASA-N 404.535 5.152 0 50 HKAA CCC[C@H](CCO)NCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1875325635 QZOCDNMVBMGQGU-RUZDIDTESA-N 419.565 5.485 0 50 HKAA O=C(O[C@H](c1ccccc1)C1CCCCC1)[C@H]1CCCn2cc(C(F)(F)F)nc21 1875342778 GPSXVSJAIJQPSX-PKOBYXMFSA-N 406.448 5.644 0 50 HKAA COc1ccc([C@H]2CCCN2c2nc(C(F)(F)F)c(Cl)cc2Cl)c(OC)c1 2325827608 KYUCBAUYAPEYOQ-CQSZACIVSA-N 421.246 5.766 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](Nc3ccc(C)cc3)C[C@@H]2C)cc1 647318 DDXMTFWTSYUWID-YADARESESA-N 400.522 5.904 0 50 HKAA O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 682707 ARIDWGYNGJOEGE-HSZRJFAPSA-N 421.327 6.263 0 50 HKAA O=C(c1ccc(Cl)cc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(Cl)cc1 682708 ARIDWGYNGJOEGE-QHCPKHFHSA-N 421.327 6.263 0 50 HKAA Nc1c(C(=O)Nc2nccs2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 908426 OLUXKLKHUCLHCT-UHFFFAOYSA-N 420.441 5.273 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1Cl 1205016 WUYDDCYDKNZPRD-UHFFFAOYSA-N 418.836 6.155 0 50 HKAA CC(C)SC(=O)Nc1ccc(Cc2ccc(NC(=O)SC(C)C)cc2)cc1 2171933 DBKSZBDCVMMLDB-UHFFFAOYSA-N 402.585 6.624 0 50 HKAA CCOc1ccc(NC(=O)COc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1 4541779 UXQRLTPKCMBCRY-UHFFFAOYSA-N 409.096 5.716 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1 4893140 QTVYYJSLPKBNMK-KAOXLYBCSA-N 410.517 5.479 0 50 HKAA COCCn1c(-c2ccc(C)cc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 6668384 IAIXEGHTCNWITK-UHFFFAOYSA-N 407.517 6.092 0 50 HKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 17986700 GHQBARKLLMRQPO-ZNZDAUKMSA-N 414.299 5.167 0 50 HKAA CC(C)(C)N(C/C(N)=C/c1nc2ccccc2n1Cc1ccccc1)Cc1ccccc1 101921676 NAPMVUFPDJKXTH-MOHJPFBDSA-N 424.592 5.685 0 50 HKAA Cc1nc2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2c(O)c1Cc1ccccc1 140208558 MVJKABVMHXEGES-UHFFFAOYSA-N 417.818 5.673 0 50 HKAA CCO[C@H]1C[C@@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2 170638797 VJGUQFRSCKCGTR-CABCVRRESA-N 409.313 5.034 0 50 HKAA CCC(CC)N(C(=O)c1csc(-c2ccccn2)n1)[C@@H]1CCCc2cccnc21 225696679 KHYNYERWGULQSO-HXUWFJFHSA-N 406.555 5.309 0 50 HKAA COc1ccc(-c2noc([C@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)cc1 334162535 PNVLXBPGTZZSRD-QGZVFWFLSA-N 420.296 5.179 0 50 HKAA COc1ccc(-c2oc3c(Cl)cc4c(C)c(C)c(=O)oc4c3c2CC(=O)O)cc1 1848442823 KMWCONNUHXVNMC-UHFFFAOYSA-N 412.825 5.112 0 50 HKAA CCOc1ccc(Nc2nnc(-c3nc(-c4ccc(Cl)cc4)oc3N)s2)cc1 1857799389 ZKSZOQDIGYVPIS-UHFFFAOYSA-N 413.890 5.238 0 50 HKAA COc1nscc1-c1nc(Cc2cccc(F)c2)nn1-c1ccc(C(C)C)cc1 1875346962 FTPPCZQWEDBJIZ-UHFFFAOYSA-N 408.502 5.253 0 50 HKAA c1ccc2c(c1)C[C@@H](c1nc(-c3cscn3)nn1-c1cccc3ccccc13)CO2 1875349121 NJEGKPANRDRPIJ-GOSISDBHSA-N 410.502 5.263 0 50 HKAA CCN(Cc1coc(-c2ccccc2C(F)(F)F)n1)[C@H](C)[C@@H](O)c1ccccc1 2325870146 LIOQTMDNCPQDDE-FOIQADDNSA-N 404.432 5.304 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(C)c(Br)c2)sc2c1CCCC2 674465 WVFCUSXWCYANCZ-UHFFFAOYSA-N 422.344 5.127 0 50 HKAA COc1ccc(CSc2nnc(-c3cccc(OC)c3)n2-c2ccccc2)cc1 1148833 PCXWJULOFPFUGB-UHFFFAOYSA-N 403.507 5.244 0 50 HKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)c(C)c1 1179316 XOBNORBKQWZJCB-UHFFFAOYSA-N 410.543 5.675 0 50 HKAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)[C@@H](Sc1ccccc1)c1ccccc1 2738797 AYMZNWMCHRRXOF-IBGZPJMESA-N 409.379 5.854 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)cc1OC 2749601 GZSDYGWZPKEUOJ-HOCLYGCPSA-N 401.572 5.407 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2982981 VRXCUXZVJVKBOZ-UHFFFAOYSA-N 419.481 5.323 0 50 HKAA COc1ccc([C@H](CC(=O)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 3080707 MPIDAFVHMVMUMT-MHZLTWQESA-N 406.525 6.884 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 6048332 HCTZOJSRSXFYLI-OFVILXPXSA-N 400.478 5.336 0 50 HKAA CC[C@H](Oc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1ccccc1Br 16474719 YEZTUGPJCAOSHI-VXKWHMMOSA-N 424.338 5.512 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(CSc3ccc(Cl)cc3)s2)cc1 18116968 XQRJDIZAHYXLNK-UHFFFAOYSA-N 406.920 5.136 0 50 HKAA CSCCCN1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 19145360 UJNXVDZQFGYOKE-UHFFFAOYSA-N 407.583 5.239 0 50 HKAA CCn1cc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)cn1 20605261 RAQBZJXOSBFYRC-UHFFFAOYSA-N 419.838 5.344 0 50 HKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)c1C 20605419 XURWRAAXXLRZNK-UHFFFAOYSA-N 413.447 5.307 0 50 HKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 101054741 BZEVHHQWYHZHNK-ZCUSHOGSSA-N 417.508 5.419 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2Cl)cc1OC 248134188 MHPRGWUBDGDGAT-RDPSFJRHSA-N 420.896 5.600 0 50 HKAA Cn1c(-c2cccc(NC(=O)C[C@H]3CCC(C)(C)c4ccccc43)c2)nc2ccccc21 1875352851 RQQFLTFOXFHUOK-LJQANCHMSA-N 423.560 6.424 0 50 HKAA Cc1nc2ccc(C(=O)N[C@@H](COc3ccccc3)c3ccc(Cl)c(F)c3)cc2[nH]1 2325874375 KITPYYZTUUCAGY-QFIPXVFZSA-N 423.875 5.214 0 50 HKAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N3c4ccc(F)cc4CC[C@H]3C)o2)c1 680073 GEUWNWHBDHYTSP-GOSISDBHSA-N 421.512 6.411 0 50 HKAA COc1cc([C@@H](O)c2nc3ccccc3n2C(C)C)ccc1OCc1ccccc1 860991 DIEFLMVBXUBCFO-XMMPIXPASA-N 402.494 5.287 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CC[C@H](C(C)(C)C)C2 1174412 IRZIBNNEAFYTEY-AWEZNQCLSA-N 414.571 5.509 0 50 HKAA CC[C@@H](NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12)c1ccc(C(C)C)cc1 2105127 JEFBJJXMJOKROU-AREMUKBSSA-N 422.572 7.215 0 50 HKAA O=C(CCCCC(=O)Nc1ccc(F)c(Cl)c1)Nc1ccc(F)c(Cl)c1 2115068 SNBFDYGZTCWLDO-UHFFFAOYSA-N 401.240 5.409 0 50 HKAA Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(N)c12 2767438 UQPMTXNIVJGZQX-UHFFFAOYSA-N 405.228 5.744 0 50 HKAA CCCCOc1cccc(-c2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)c1 2789129 OWLOVQQOMURSNW-UHFFFAOYSA-N 420.553 5.626 0 50 HKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)Cc1ccccc1 2845060 PEXNZQLZGGDPNV-UHFFFAOYSA-N 400.478 5.808 0 50 HKAA CC(C)CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CC(C)(C)OC3 6664483 ATJPEWYYIXQLKF-UHFFFAOYSA-N 420.644 5.953 0 50 HKAA Cc1ccc(C2(c3noc(CN(C)Cc4cccc5cnccc45)n3)CCCC2)cc1 12301508 OESFBJYADAEHCK-UHFFFAOYSA-N 412.537 5.418 0 50 HKAA O=C(Nc1ccc(-c2cscn2)cc1)[C@@H]1CCCN(C/C=C/c2ccccc2)C1 12314131 BFINPUGSFIYCAF-FAZYEBOESA-N 403.551 5.174 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@H]32)C1 12379285 HONOKMUVEQPOAM-OJUPHLMNSA-N 412.614 6.256 0 50 HKAA biogenic CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 14981243 DOJSIIQNOGLQIY-WIOPSUGQSA-N 422.638 5.500 0 50 HKAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1OC 16677762 ZKOCGPUCXGIYKO-JOCHJYFZSA-N 420.553 5.259 0 50 HKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cc1 20603919 FGYXWNHBNFIIIT-UHFFFAOYSA-N 411.883 6.608 0 50 HKAA Fc1ccc(Oc2cc(Cl)ccc2CNc2ncnc3ncccc23)cc1Cl 1776004845 ORSCIUPXUIYGJN-UHFFFAOYSA-N 415.255 5.875 0 50 HKAA CCCCn1nc(C(=O)O[C@@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2c1=O 1875342962 BCDJHLWKCRNENR-KRWDZBQOSA-N 406.526 5.412 0 50 HKAA Cn1c(C(=O)N(Cc2cccc(-c3cccnc3)c2)C2CC2)cc2cc(Cl)ccc21 2325861889 BQKPCONHIXLOBX-UHFFFAOYSA-N 415.924 5.699 0 50 HKAA Cc1cccc(C)c1NC(=O)C1(NC(=O)c2ccc(Cl)cc2Cl)CCCC1 754425 NFUWDQOAIYSBQT-UHFFFAOYSA-N 405.325 5.292 0 50 HKAA Cc1ccc(C(=O)C[C@@]2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1 990082 KRDRGTIUAGJDOW-NDEPHWFRSA-N 421.496 5.156 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3nnc(SCc4ccccc4)o3)cc2)cc1 1060895 BRCZPTANPKOQFZ-UHFFFAOYSA-N 417.490 5.290 0 50 HKAA CCCc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3F)o2)c(OC)c1 1083488 GXHAQZWGHIKYEG-UHFFFAOYSA-N 401.409 5.350 0 50 HKAA Cc1cccc(OCCCOc2ccc(/C=C3/N=C(c4ccco4)OC3=O)cc2)c1C 2821789 RLQCTDYXXBPWMG-LTGZKZEYSA-N 417.461 5.089 0 50 HKAA CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cc2)cc1 2871215 BWJISJJWUZFWIJ-QHCPKHFHSA-N 411.457 5.250 0 50 HKAA COC(=O)c1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc2c1CCCCC2 4651133 JSSLVOXYNHDWAB-UHFFFAOYSA-N 412.338 5.292 0 50 HKAA CCN(CC)CCn1c(NC(=O)Nc2cccc3ccccc23)nc2ccccc21 5060334 GTHRPSDGMMNAJD-UHFFFAOYSA-N 401.514 5.175 0 50 HKAA O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C12CC3CC(CC(C3)C1)C2 6220163 QVWICQPCGMILLJ-UHFFFAOYSA-N 404.341 5.393 0 50 HKAA aggregator COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 6720826 DDQDHPCXBJGFJR-URXFXBBRSA-N 418.880 5.101 0 50 HKAA O=C(c1ccc(Cl)cc1)[C@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 12718561 QKMXJQPMGZOVBW-IBGZPJMESA-N 407.901 5.017 0 50 HKAA CCCN1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@H]2CCCCO2)C1 14994327 NVNFZTGWSYNDTN-HXUWFJFHSA-N 401.572 5.276 0 50 HKAA COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12 17446489 ZWXWCOUXFRMHHR-UHFFFAOYSA-N 403.463 5.202 0 50 HKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3F)c2n1 20604823 ZTIIULFDSDPQCT-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA CCCc1ccc(-c2csc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5=C(C)C)[C@H]4C3=O)n2)cc1 101708374 GGWYDROXNIJJJZ-IDPBPBMLSA-N 406.551 5.244 0 50 HKAA Cc1nc(NC/C(Cl)=C/c2ccccc2)sc1-c1ccn(Cc2ccncc2)n1 299763349 ZJVIDXCWFHGUGJ-UYRXBGFRSA-N 421.957 5.450 0 50 HKAA COc1cc(NC(=O)C2CCCCC2)c(C(=O)OC[C@@H]2CCC(C)(C)C2)cc1OC 1875357619 OHRGHEPFUYESCV-MRXNPFEDSA-N 417.546 5.206 0 50 HKAA Cc1cccc(CSc2nnc(NC(=O)c3oc4ccc(F)cc4c3C)s2)c1 1049655 XXOXKMGURKADOF-UHFFFAOYSA-N 413.499 5.585 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(C)o4)cc3)cc2)o1 1113314 NPDAWDMCHXPELR-UHFFFAOYSA-N 416.433 5.786 0 50 HKAA CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)s1 1218246 FNLWPXZBHZEUHY-UHFFFAOYSA-N 422.535 5.126 0 50 HKAA C[C@H]1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c23)C1 1778452 JONGIJGGEOULEM-INIZCTEOSA-N 401.535 6.139 0 50 HKAA CCCOC(=O)c1c(-c2ccc(CCC)cc2)csc1NC(=O)c1ccoc1C 2101532 JGUSABVQTYLAMR-UHFFFAOYSA-N 411.523 6.088 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2c1ccc1cc(OC)ccc12 2532658 JHBFCOKETJBNMI-UHFFFAOYSA-N 423.468 5.662 0 50 HKAA C[C@@H](Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 2721821 ONKXMZIMGRLRMW-OAHLLOKOSA-N 411.504 5.621 0 50 HKAA O=C(NCCSCc1c(Cl)cccc1Cl)c1ccc(Br)cc1 2815059 TXQHECVIQZQKAX-UHFFFAOYSA-N 419.171 5.419 0 50 HKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2ccccc2)cc1 2840159 SYZHTFPOHVKSJS-UHFFFAOYSA-N 423.541 5.466 0 50 HKAA Cc1ccc(-c2sc(NC(=O)c3ccccc3Cl)nc2-c2ccccc2)cc1 2972616 OIWKLSCDFGYTMN-UHFFFAOYSA-N 404.922 6.691 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 2979241 FJAGHMDFFBZYHL-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2 3784182 LZCDAPDGXCYOEH-UHFFFAOYSA-N 412.529 6.681 0 50 HKAA fda Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN23)cc1 4309624 QLQLPMGTAIPFBW-AVRDEDQJSA-N 408.910 5.462 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(OC(C)C)cc4)c3)nc2c1 4676466 KXXHNUFJCCBKIZ-UHFFFAOYSA-N 420.896 6.496 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@@H]2CCc3ccccc32)cc1 12208791 MDKROOFPDGTCAA-XMMPIXPASA-N 413.496 5.464 0 50 HKAA COc1ccc(F)c(-c2nc(CN3CCCC[C@H]3c3nc4ccccc4[nH]3)c(C)o2)c1 12305932 OZZMVUSPVBIJRJ-QFIPXVFZSA-N 420.488 5.401 0 50 HKAA COc1ccc2cc(-c3n[nH]cc3CN(C)Cc3ccc(-n4cccn4)cc3)ccc2c1 12434338 ZCFGUUHQEMZVOW-UHFFFAOYSA-N 423.520 5.056 0 50 HKAA CC(=O)Nc1ccc(CN2CC[C@H](c3ccc(F)cc3F)Sc3ccccc32)cc1 12453339 JOPSPTMTPWOTSS-HSZRJFAPSA-N 424.516 6.167 0 50 HKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1 245226485 ZGCLRGHZIOQNLH-RXOWOHSCSA-N 413.517 5.334 0 50 HKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1O 409415592 RAZNMKBLCJECDF-SFHVURJKSA-N 416.452 5.017 0 50 HKAA O=S(=O)(Cc1ccccc1)Nc1cccc(N[C@H]2CCC[C@H](c3cccnc3)C2)c1 426338758 HIKLXHFCBCJDTR-UNMCSNQZSA-N 421.566 5.162 0 50 HKAA CC(C)COc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1 647943 WIYHSZPCGUJZJT-UHFFFAOYSA-N 400.272 5.397 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cccc2nsnc12 816377 HQLYXIKCTAWTDJ-UHFFFAOYSA-N 405.266 5.214 0 50 HKAA CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](C(C)C)N1C(=O)c2ccccc2C1=O 946431 IFDISHGROHLGPM-QFIPXVFZSA-N 406.526 5.193 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 1004183 NIFFYHVDMUHLRW-UHFFFAOYSA-N 402.450 5.381 0 50 HKAA Cc1cc(C)c(NC(=O)[C@H](C)SCC(=O)Nc2ccc3ccccc3c2)c(C)c1 1028321 DIZDVFAYWXWTHT-SFHVURJKSA-N 406.551 5.464 0 50 HKAA Cc1c(NC(=O)c2ccc(Br)cc2)cccc1-c1nc2ccccc2o1 1207202 XHDULPSDXWBVDG-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1 1460394 NJLQOXQUVAZVEI-UHFFFAOYSA-N 421.544 5.700 0 50 HKAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(OCc2ccccc2)cc1 1846237 YABCDQATBFLTGZ-UHFFFAOYSA-N 415.272 5.612 0 50 HKAA CCc1cccc(C)c1N(C(=O)CSc1nc2ccccc2s1)[C@H](C)COC 1926959 XJKGHYDKVBSNRM-MRXNPFEDSA-N 414.596 5.327 0 50 HKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CC[C@@H](C(C)(C)C)C2 2480934 FGRGVRDNTXVYMY-CYBMUJFWSA-N 404.963 5.763 0 50 HKAA CCCCCC(=O)N[C@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2702012 RAXOLHXXINUBLO-CYBMUJFWSA-N 407.552 5.765 0 50 HKAA Cc1ccccc1COc1ccc(Cl)cc1/C=C1/N=C(c2cccs2)OC1=O 2823825 BUAZXYVNKMIDNN-LDADJPATSA-N 409.894 5.633 0 50 HKAA CCC(CC)(CC(=O)Nc1cccc(/C=C/c2nc(C3CCC3)cs2)c1)C(=O)O 3803377 BZMKNPGKXJAIDV-VAWYXSNFSA-N 412.555 5.801 0 50 HKAA world CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 3824120 CHGIKSSZNBCNDW-QGBOJXOESA-N 412.702 8.089 0 50 HKAA endogenous,in-man Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@H](C(=O)CC(C)C)C1 12438926 LBPFLZFQZIQGKX-KRWDZBQOSA-N 408.464 5.496 0 50 HKAA CCc1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746457 HNKGATDBRBWJPQ-UHFFFAOYSA-N 402.317 5.779 0 50 HKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(OC)c(C)c1C 15063378 JKPZQWYEPRIOMT-AREMUKBSSA-N 414.553 5.157 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(Cl)s4)nc32)cc1 20604669 WYTHTHYIOFFDBI-UHFFFAOYSA-N 423.847 6.138 0 50 HKAA C[C@@]1(P(C2CCCCC2)C2CCCCC2)CC1(c1ccccc1)c1ccccc1 71771835 JDNAVZKVTWHWKB-HHHXNRCGSA-N 404.578 8.282 0 50 HKAA in-vitro Cc1[nH]c2ccccc2c1C1CCN(C(=O)NC[C@H]2CCCO[C@H]2C(C)(C)C)CC1 170631240 JTILCJMACXGUPE-AUSIDOKSSA-N 411.590 5.207 0 50 HKAA O=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 226392701 UZVJZEBIAJGTMG-BMFZPTHFSA-N 407.819 5.432 0 50 HKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)N1CCCCC1 783360 RGPAKGSYYAHZIK-UHFFFAOYSA-N 403.960 5.116 0 50 HKAA CCCOc1c(Cl)cc(/C=C2\N=C(c3cccc(F)c3)OC2=O)cc1OCC 2844617 AXYFWJWNXPLSFX-YVLHZVERSA-N 403.837 5.011 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1OCCC)Nc1ccccc1-2 2915612 WBJOKGUIGKXOSV-OAQYLSRUSA-N 422.554 5.723 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(Cl)c1 2981981 HZJMQRCLJLWGDO-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA O=S(=O)(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(C2CCCCC2)cc1 4686592 DPUZQLSQSRYJFN-UHFFFAOYSA-N 422.594 5.573 0 50 HKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)c1 11965267 CKRLGFHJBQIADF-VWLOTQADSA-N 421.544 5.933 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)c(C)c1C 12093489 NQIIPQNKDZBKHW-SANMLTNESA-N 416.521 5.026 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CC[C@H](c2ccc(F)c(F)c2)Sc2ccccc21 12156964 JHVYJZLMGFEBPL-LJQANCHMSA-N 419.928 5.904 0 50 HKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)C(C)C)C2CC2)c1 12244691 DMVMXXSRZROOMH-UHFFFAOYSA-N 420.578 5.779 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)[C@H]4CC=CCC4)CC3)cc2)c1 12763788 IZBQOIQHGDEYIP-QFIPXVFZSA-N 402.538 5.195 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1ccccc1O 13756713 LTUXZYFCRGBJPQ-OUKQBFOZSA-N 419.278 5.024 0 50 HKAA COc1ccc(-c2nc(CN(C)[C@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c(C)c1C 14981230 XLXMJFCYJMWNRK-QGZVFWFLSA-N 422.525 5.240 0 50 HKAA COc1ccc2cc(CNCCc3cccc(Cl)c3)c(-c3ccsc3)nc2c1 20783714 BNGDHYAANADLGQ-UHFFFAOYSA-N 408.954 5.958 0 50 HKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100716589 WITLLMGNQHOCTO-QPPBQGQZSA-N 420.871 5.540 0 50 HKAA CCCCCC[C@H](C)[Si](c1ccccc1)(c1ccccc1)[C@H](C)CCCCCC 169818765 MKTWHEKJUGPSRA-WMPKNSHKSA-N 408.746 7.971 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](CO)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257347769 TYTUMJNHSUQBGY-HAUIPQTNSA-N 418.706 6.687 0 50 HKAA CC(C)N(C(=S)Nc1c(F)cc(Br)cc1Br)C(C)C 258828073 DZTKKEKJDCRIJZ-UHFFFAOYSA-N 412.166 5.166 0 50 HKAA CCN(Cc1nc2c(s1)C[C@@H](C)CC2)Cc1nc2c(s1)C(C)(C)CC(C)(C)C2 1875357527 KPSAJEQMRJQIQF-HNNXBMFYSA-N 417.688 5.997 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccc(Cl)cc1 623161 HUQTUXFMKJKMMT-UHFFFAOYSA-N 406.894 5.014 0 50 HKAA CCCn1c([C@@H](O)c2ccc(OCc3ccccc3)c(OC)c2)nc2ccccc21 709232 LAKOHRGWCTXDMA-DEOSSOPVSA-N 402.494 5.116 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 779048 MZFKPTACRHPEHQ-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1Cl 917729 VUUKTXGRHQUJSW-UHFFFAOYSA-N 400.887 5.305 0 50 HKAA Cc1nn(Cc2cccc(C(=O)Nc3ccccc3C(F)(F)F)c2)c(C)c1Cl 1069212 OFGQFZCHSWJFPP-UHFFFAOYSA-N 407.823 5.473 0 50 HKAA COc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)ccc1NC(=O)C(C)C 1132428 AOUVTMRITWIWBW-UHFFFAOYSA-N 418.493 5.121 0 50 HKAA O=C1N/C(=C\c2ccccc2Sc2ccccc2)C(=O)N1Cc1ccccc1F 1142128 DGBVTZDYNCHOAP-ZHZULCJRSA-N 404.466 5.070 0 50 HKAA Cc1c(NC(=O)COc2ccc(C(C)(C)C)cc2)cccc1-c1nc2ncccc2o1 1170138 HANFLTSWGPKJRN-UHFFFAOYSA-N 415.493 5.513 0 50 HKAA O=C(/C=C/c1ccccc1)Nc1ccc(NC(=O)c2ccc(Br)cc2)cc1 1216586 FZSJWTBDZQOZKK-GIDUJCDVSA-N 421.294 5.353 0 50 HKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C)c1CC 2082059 UVEZUCZHZJZKGT-UHFFFAOYSA-N 407.944 5.916 0 50 HKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 2389081 UTITXXQGMMKCQD-JOCHJYFZSA-N 421.880 5.395 0 50 HKAA O=C(/C=C/c1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl 2748070 PHEWFIGGQXUGII-ZZXKWVIFSA-N 405.506 6.061 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 3005193 FAOLHTDRHXHUTD-UHFFFAOYSA-N 415.836 6.056 0 50 HKAA Cc1oc2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2c1C(=O)OC(C)C 8438967 IGGMDNAYLDDZMI-UHFFFAOYSA-N 423.490 5.260 0 50 HKAA Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12027208 JWAULBXLOLXOMC-HXUWFJFHSA-N 409.848 5.045 0 50 HKAA Cc1ccc(C(=O)N(Cc2ccc(OCCc3ccc(F)cc3)cc2)C2CC2)s1 12203472 ZSICTLQHRQQTKE-UHFFFAOYSA-N 409.526 5.622 0 50 HKAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc(OC(F)(F)F)cc1)C2 12452615 UBZOSBHNDSYRCR-UHFFFAOYSA-N 421.440 5.414 0 50 HKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 13616415 WSAWLEBKZKKKRI-REWPJTCUSA-N 423.299 5.746 0 50 HKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cn(CC)nc1C 20233457 POAXZQZDPNLEBB-SANMLTNESA-N 414.553 5.239 0 50 HKAA C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1 45336461 MWBNCZHVEXULBD-ZDUSSCGKSA-N 413.832 5.461 0 50 HKAA in-vivo CC(C)(C)c1ccc(C(=O)N2CCC(Cc3nc(-c4ccc(F)cc4)no3)CC2)cc1 169754698 ZMGFWLUBHRCRRV-UHFFFAOYSA-N 421.516 5.268 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253614918 JQMQKOQOLPGBBE-NMOCQVAXSA-N 402.663 6.648 0 50 HKAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349345 NMYROXPSKHHTLY-CGMYRHDBSA-N 402.575 5.306 0 50 HKAA Cc1ccc(CCCNCc2cn(-c3ccccc3Cl)nc2C(C)(C)C)c(C)c1 1875357468 ILMZTCSMPJGIAS-UHFFFAOYSA-N 410.005 6.162 0 50 HKAA O=C(Cc1cc(-c2ccccc2)on1)OCc1csc(-c2cc3ccccc3o2)n1 2325852556 KZHCVOZNUSLVLK-UHFFFAOYSA-N 416.458 5.497 0 50 HKAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cc(Br)ccc1Cl 678935 JWHJZLXGJUGXHU-UHFFFAOYSA-N 422.106 5.022 0 50 HKAA Nc1nc(SCC(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCCCC3 715968 UAGLXIWKMPQPPR-UHFFFAOYSA-N 403.960 5.171 0 50 HKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 993514 SOZYVLDBYSHVBP-UHFFFAOYSA-N 405.928 5.534 0 50 HKAA CCOC(=O)c1c(C(C)(C)C)oc2ccc(OCC(=O)c3ccc(OC)cc3)cc12 1156065 BIOKWAVEGLLLMN-UHFFFAOYSA-N 410.466 5.177 0 50 HKAA biogenic Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 1217997 HAHAKALDFKFNBX-UHFFFAOYSA-N 411.292 5.596 0 50 HKAA CCSc1nc2c(c(=O)n1-c1ccc(OC)cc1)C1(CCCC1)Cc1ccccc1-2 1755164 FDDIQTJFBGCJGF-UHFFFAOYSA-N 418.562 5.388 0 50 HKAA biogenic C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 2083651 CCGKULRGTNKTOB-CQSZACIVSA-N 408.910 6.023 0 50 HKAA O=C(Nc1cccc2ccccc12)Oc1ccc(-c2ccccc2)cc1Br 2172711 GZWZWYUCSMXGBZ-UHFFFAOYSA-N 418.290 6.880 0 50 HKAA Cc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1Cl 2571006 JLGYHLOOYFAYGH-UHFFFAOYSA-N 420.921 5.323 0 50 HKAA O=C(N[C@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccccc1 2672870 RZVCXKRUXQJVOM-AWEZNQCLSA-N 411.638 5.244 0 50 HKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)[C@H](C(=O)O)C1 2737936 ORUIPQJEEHPSAB-RTBURBONSA-N 412.555 5.628 0 50 HKAA Cc1nn2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1Br 2786888 JVCQINSHJLQZDO-UHFFFAOYSA-N 407.045 5.712 0 50 HKAA COc1cccc(NC(=O)C[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)c1 2840984 ADNGLILLLPQKSS-XMMPIXPASA-N 419.521 5.652 0 50 HKAA CC(C)c1ccccc1NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1 4761590 VMOGGZZUEFZXKP-UHFFFAOYSA-N 422.912 5.733 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2C)sc2c1CCCCCC2 5948045 LYOZBUZYQPHKOS-UHFFFAOYSA-N 416.612 6.010 0 50 HKAA COc1cccc([C@@H]2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)c1OC 8682643 RDDCVGOWJUENFY-SFHVURJKSA-N 423.563 5.313 0 50 HKAA aggregator COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccccc3C)CC2)c1 12092153 XNVJHQALLLZUHN-UHFFFAOYSA-N 414.549 5.521 0 50 HKAA CC(=O)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 14995624 UUXYDWMPFPFYJZ-UHFFFAOYSA-N 405.475 5.057 0 50 HKAA CCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CCCC2 17087818 DICVIOXMYHPRCK-UHFFFAOYSA-N 407.967 5.990 0 50 HKAA COc1cc(-c2cccs2)cc2c1OCCN(Cc1cccn1-c1nccs1)C2 64061317 FHLQABVFUQTEEA-UHFFFAOYSA-N 423.563 5.066 0 50 HKAA 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 139283596 LHSZAKRHUYJKIU-CNFLPKCYSA-N 418.618 5.322 0 50 HKAA in-vitro N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1c1cccc(OC(F)(F)F)c1 252571790 YNUYMGOFCKUBMN-UHFFFAOYSA-N 417.412 5.475 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@@H]1c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 334163113 LVPZAHQVWVNTRN-IFXJQAMLSA-N 411.343 6.059 0 50 HKAA O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415685 XKRRRAJQXDSQMK-INIZCTEOSA-N 424.397 5.720 0 50 HKAA O=C(N[C@@H]1CCCc2ccc(C(=O)O)cc21)OCC1c2ccccc2-c2ccccc21 1857779307 CXPZXFSGSNIZAU-XMMPIXPASA-N 413.473 5.301 0 50 HKAA O=C(NCc1csc(C(F)(F)F)c1)N(CCc1ccccc1)Cc1cccnc1 1875328596 ALYVEJIBJGRAID-UHFFFAOYSA-N 419.472 5.116 0 50 HKAA CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(F)c1 2325737360 PGZVDDSGHOJVFI-UHFFFAOYSA-N 413.861 5.902 0 50 HKAA Cc1cc2cccc(C(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCCC(=O)N3[C@H]4CCC(C)C)c2o1 2356157397 ITPVNHWROYUDCI-VAPSRWTKSA-N 422.569 5.019 0 50 HKAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)s2)nc2ccccc12 672019 RACQJKLMNXRSHV-UHFFFAOYSA-N 422.893 5.275 0 50 HKAA CCc1ccc2oc(C(=O)Nc3cccc(I)c3)c(C)c2c1 1057177 JJEHHXYDKZBXQT-UHFFFAOYSA-N 405.235 5.161 0 50 HKAA Cc1cccc(C)c1NC(=O)COc1ccc2c3c(c(=O)oc2c1C)CCCCC3 1117973 YTHPVPZAMBBXKH-UHFFFAOYSA-N 405.494 5.005 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1151265 ZZJFAMXGCMJYSG-UHFFFAOYSA-N 408.601 5.382 0 50 HKAA Cc1cc(Br)ccc1-c1ccc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)o1 1155914 UUGCXYOVSCEGFT-UHFFFAOYSA-N 415.312 5.599 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc2ccccc12 1174823 XEXPUCZHISTOQI-UHFFFAOYSA-N 424.485 5.170 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cccs1 1183935 CVUMQYZTRPFBHF-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 1207933 ZTJYBEGKYFYTPC-UHFFFAOYSA-N 404.491 5.249 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ncccc3o2)cc1 1212386 RRTGQDRCISISDF-UHFFFAOYSA-N 414.248 5.214 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cc1Cl 1215601 WNJMWEHTUMMDSV-UHFFFAOYSA-N 416.091 6.516 0 50 HKAA C[C@H]1CN(C(=O)c2ccc(C(C)(C)C)cc2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 2979539 SLKXPPVJNPLWKX-IBGZPJMESA-N 420.597 5.268 0 50 HKAA CC[C@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1 4814894 DRZWIKQELHNHHQ-RPBOFIJWSA-N 415.549 5.240 0 50 HKAA CCCCSc1ccc(NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1 4983044 UHWLKCRULMXFFT-UHFFFAOYSA-N 412.584 5.199 0 50 HKAA COc1ccc(C(=O)C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)cc1 4998317 IESWLYCVJXOOHS-UHFFFAOYSA-N 408.501 5.693 0 50 HKAA C[C@@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)C[C@@H](C)O1 5048646 AEJAAUXZESWESW-ZIAGYGMSSA-N 415.320 5.458 0 50 HKAA CCOP(=O)(OCC)[C@](C)(NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 5953340 VMHUXVQELFRNFJ-QFIPXVFZSA-N 418.474 5.872 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2)sc2c1CCCCCC2 6595177 MMXGGTVAGZYBCF-UHFFFAOYSA-N 406.548 5.532 0 50 HKAA O=C(N[C@@H](C(=O)O)c1cccc2ccccc12)OCC1c2ccccc2-c2ccccc21 8699171 SCQIIBIYCFZYJE-RUZDIDTESA-N 423.468 5.504 0 50 HKAA COCc1ccc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)o1 11818012 IMZHIQXCKCDXAA-HXUWFJFHSA-N 422.500 5.083 0 50 HKAA Cc1c([C@@H](C)NCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)cnn1C 12587767 VDFOAHMHSQVYGI-OAHLLOKOSA-N 423.923 5.225 0 50 HKAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CN(C)Cc1nccs1 12593309 YNBPCPOOWXTCIC-UHFFFAOYSA-N 410.493 5.214 0 50 HKAA S=C(Nc1ccc(Cl)cc1)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330833 DSFQOEPYBAGICT-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(Br)cc2)c1C 13331418 AZDZWRACWLUJMU-UHFFFAOYSA-N 413.319 5.263 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 19912176 GAVHQAQLYGBBOE-IFMALSPDSA-N 423.285 5.831 0 50 HKAA C[P@](=O)(Nc1ccc(Br)cc1)O[C@@H](c1ccccc1)C(F)(F)F 22203562 WSDJCLHEZVLDAJ-LFVRLGFBSA-N 408.154 6.004 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)Br)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 257348634 HKZMXCLHDQFECZ-FFQNJLDPSA-N 419.359 5.171 0 50 HKAA CC(C)[C@@H](C)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]3[C@H](O)C[C@@]12C 257350229 VTQOHTCWNIBUGQ-JLBBUQTASA-N 418.706 6.685 0 50 HKAA Fc1ccc(-n2nc(COc3ccccc3)nc2Cc2ccc(C(F)F)cc2)cc1 1875347335 LKZOXJGLZASRIT-UHFFFAOYSA-N 409.411 5.514 0 50 HKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1sc2ccccc2c1Cl 873284 CVZYBAOYASKAEB-UHFFFAOYSA-N 405.866 6.010 0 50 HKAA CCc1nnc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)s1 1060383 ZOPUUKOHPQTEEN-UHFFFAOYSA-N 401.797 5.285 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1 1143071 JGXWTKVUWDJLHV-UHFFFAOYSA-N 406.448 5.092 0 50 HKAA Cc1ccsc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 1160435 GINFQOGTZCVKFT-OAQYLSRUSA-N 418.547 5.704 0 50 HKAA C/C=C/c1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)c(OC)c1 2680180 SGHOWLUNQMVTPB-ONEGZZNKSA-N 408.910 6.846 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1Cl)c1ccco1 2742890 ISNNYXNQHXQMLR-UHFFFAOYSA-N 409.656 5.744 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Oc4ccc(F)cc4)cc3)sc2c1 2824098 UXMNGUFMJNGLNR-HNNXBMFYSA-N 406.482 5.817 0 50 HKAA CC[C@@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12)c1ccccc1 2867801 GTXPVBGUAAPRSW-OAQYLSRUSA-N 401.897 5.831 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)Cc1ccccc1 2965028 QLJLRXIQLXOGHO-UHFFFAOYSA-N 411.288 6.291 0 50 HKAA CCOc1ccc(Br)cc1/C=C/c1ccc2cccc(OC(C)=O)c2n1 4151546 SQQXVHRXVLNWBD-DHZHZOJOSA-N 412.283 5.492 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2ccc(-c3cccc(Cl)c3)o2)C1)N1CCCC1 12049590 OFRGNRVUFGMPSQ-SFHVURJKSA-N 400.950 5.215 0 50 HKAA CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1ccc(Cl)c(Cl)c1 13325753 PVCIWBHBFNIUJK-UHFFFAOYSA-N 416.736 6.357 0 50 HKAA Cc1ccc(N2C(=O)/C(=C/c3ccc(COc4ccc(Cl)cc4)o3)NC2=S)cc1 13958143 DVNWKVILBQKJAB-NDENLUEZSA-N 424.909 5.083 0 50 HKAA Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1 101081117 ZOTSTQGCNJLBTR-DAXVQQBBSA-N 407.513 5.170 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1cccs1 625351 OUTMCSVZFUYMNL-UHFFFAOYSA-N 411.939 5.624 0 50 HKAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)c1cc2ccccc2o1 677984 YQBBNLHKTHFXMM-UHFFFAOYSA-N 402.841 5.381 0 50 HKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C)C2 2826456 WZZCUQFLPHXKES-ZDUSSCGKSA-N 408.523 5.587 0 50 HKAA COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc3c4c(cccc24)CC3)cc1 2866272 DGAYAQDBMOKQMM-NDEPHWFRSA-N 407.513 5.395 0 50 HKAA Cc1cccc(Cc2c(C)nc3nc(SCc4ccccc4Cl)nn3c2C)c1 3631684 SKJSFSJZYYVSOZ-UHFFFAOYSA-N 408.958 5.586 0 50 HKAA CC[C@]1(C)C[C@@]2(CCCN(CCC(O)(c3ccccc3)c3ccccc3)C2)CCO1 4769719 GQLQFNCLQFWVRE-CLJLJLNGSA-N 407.598 5.374 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](c1ccncc1)O2 4854297 NDJPEGXAQGILCC-QFBILLFUSA-N 412.312 5.148 0 50 HKAA COc1ccc(Cl)cc1Nc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1 15856796 GOEMKPLCSLOPQX-UHFFFAOYSA-N 420.277 5.371 0 50 HKAA CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605467 XZVYSOFQGQHBPN-UHFFFAOYSA-N 402.253 5.385 0 50 HKAA COc1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1 169700672 TVGZKZFJFIQNJV-ZPTXYVIGSA-N 424.544 6.244 0 50 HKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@@H](O)C(C)(C)[C@H]1CC3 253534253 SJTFMDGEHLNPCA-GPMCNTCISA-N 412.702 8.089 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 659578 WMUJNTXMSHCOGT-UHFFFAOYSA-N 408.457 6.217 0 50 HKAA CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@@H]1CCCO1 689133 RAVFWWFXVHDYLU-IBGZPJMESA-N 409.507 5.251 0 50 HKAA COc1cc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)ccc1OCc1ccccc1 951256 SZGGRTHLRXZDOO-ACCUITESSA-N 401.506 5.851 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccnc3)nc2c1 997316 CLMSWUCIHHNPMR-UHFFFAOYSA-N 414.248 5.214 0 50 HKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(COc3ccc(F)cc3)s2)cc1 1179216 QVJBSKFDSRPWRN-UHFFFAOYSA-N 400.479 5.198 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1 2239020 OKLMWHWTUAZTGX-UHFFFAOYSA-N 409.298 5.555 0 50 HKAA C[C@H](CC(=O)Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1 2904503 ZUZNIVWPAFTFSB-LJQANCHMSA-N 407.642 7.711 0 50 HKAA O=C(Nc1ccccc1)c1c(NC(=S)Nc2ccccc2)sc2c1CCCC2 4064322 HTWGRFPHDGZXOI-UHFFFAOYSA-N 407.564 5.688 0 50 HKAA CC(C)(C)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2 5283975 CSPSAYAULOYTEU-UHFFFAOYSA-N 404.577 7.120 0 50 HKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2cc(Cl)ccc2Cl)o1 6457009 TUEAYWNHXKHRLY-UHFFFAOYSA-N 423.299 6.492 0 50 HKAA COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(C)ccc2Cl)sc2c1CC[C@H](C)C2 6844609 PPVAUXFKSVXODK-STQMWFEESA-N 421.946 5.027 0 50 HKAA CN(C[C@@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)Nc1ccc(F)cc1F 14973781 NDPZYTASIISHLO-KRWDZBQOSA-N 421.919 5.037 0 50 HKAA Cc1ccc(NC(=O)Cn2cc(C(=O)c3ccccc3F)c3ccccc32)cc1Cl 16400809 IAJJFOZSXWYLPV-UHFFFAOYSA-N 420.871 5.612 0 50 HKAA Cc1nn(C)cc1-c1cc(C(F)F)c2c(C)nn(Cc3ccccc3Cl)c2n1 20603924 OXFNNIGPDFLLDC-UHFFFAOYSA-N 401.848 5.088 0 50 HKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)c1 20604987 FYRNZNQXUVJDPX-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA CCCCCC/C(C)=C(\c1ccc(OC)cc1)c1ccc(OCCN2CCCC2)cc1 95918073 JKONFPZFFXFGSV-WEMUOSSPSA-N 421.625 6.962 0 50 HKAA O=C(Nc1cccc(C[S@@](=O)C2CCCCC2)c1)c1nc(Cl)ccc1Cl 170629515 TVQWDNBKXFZFEU-AREMUKBSSA-N 411.354 5.222 0 50 HKAA O=C(CCn1ccc2ccccc21)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 210091218 SJNIVTYTKCEORH-HSZRJFAPSA-N 408.505 5.008 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257350193 VMUIFEIFBPLOQQ-WRTCTHGKSA-N 404.679 6.439 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(O)[C@H](O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257358918 XHJMYRAEGCTDKQ-HUQBXZINSA-N 404.679 6.584 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305761 HEWPJJZHCHHGMJ-KRWDZBQOSA-N 417.258 6.771 0 50 HKAA Cc1ccc2c(c1)C(=O)O[C@@](C)(c1nc(Cc3ccc(C4CCCCC4)cc3)no1)C2 1875342693 DCFKCFYRIUDFQA-AREMUKBSSA-N 416.521 5.645 0 50 HKAA CCCOCc1nc(-c2ccc(N3CCCCC3)cc2)nn1C[C@H]1CCCC1(F)F 1875349195 PXOJOBRUVLYNFS-LJQANCHMSA-N 418.532 5.297 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccccc3OC(F)(F)F)o2)nc1-c1cccc(Cl)c1 1875365476 CDJRBPQKDQQHTF-UHFFFAOYSA-N 418.802 6.864 0 50 HKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc(C(F)(F)F)c1)C2=O 1122420 XHPLIDQDYLIRNB-UHFFFAOYSA-N 413.351 5.307 0 50 HKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccccc3)c2c1 2079379 JHPSUFIERWYTFQ-UHFFFAOYSA-N 418.290 6.192 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(OC(C)C)cc1 2088367 UWPTXWRUQIQOBD-UHFFFAOYSA-N 409.507 5.631 0 50 HKAA CC(C)(C)c1ccc(O[P@](C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1 2252262 ZKKQTYWJEMFAKG-VWLOTQADSA-N 403.406 6.910 0 50 HKAA C[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 2545166 ATHBXDPWCKSOLE-JVSBHGNQSA-N 414.586 6.430 0 50 HKAA CC(C)(C)OC(=O)n1cc(Br)c2cccc(OCc3ccccc3)c21 2563805 LPLKQYAKUPQJCO-UHFFFAOYSA-N 402.288 5.766 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cccc4ccccc34)c3ccccc3n2)cc1 2736329 WZRZNFUZZVEMKP-UHFFFAOYSA-N 402.497 6.870 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2 2839016 ZCVZDRDSDSLNKK-GFCCVEGCSA-N 412.272 5.611 0 50 HKAA COc1c(C(=O)Nc2ccccc2C(F)(F)F)cc2ccccc2c1Br 2883339 AGVFGMNOIAIPJA-UHFFFAOYSA-N 424.216 5.882 0 50 HKAA O=C(NC(c1ccccc1)c1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1 2951000 JNBVDUDYHNOSEU-SANMLTNESA-N 409.554 6.426 0 50 HKAA O=c1oc2cc(OCc3cccc(C(F)(F)F)c3)c(Cl)cc2c2c1CCCC2 4754963 LTANNSFUCKJOPI-UHFFFAOYSA-N 408.803 5.923 0 50 HKAA O=C(C[C@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1)NCc1ccccc1 5647124 LLBHQKGAELZPKL-NRFANRHFSA-N 414.534 5.012 0 50 HKAA O=C(c1ccc2ccccc2c1)[C@H]1CCCN(C(=O)CCc2c[nH]c3ccccc23)C1 12717744 OBHGERXZPAWPSF-QHCPKHFHSA-N 410.517 5.375 0 50 HKAA COc1ccc(-c2nc(CN3CCC[C@H](c4ccccc4C)C3)c(C)o2)cc1OC 14954602 BYBHKQVRAXOEDJ-FQEVSTJZSA-N 406.526 5.355 0 50 HKAA Fc1ccc(-n2cc(CNCCc3ccncc3)c(-c3ccccc3Cl)n2)cc1 19731149 NSPFWWRRXOHXRD-UHFFFAOYSA-N 406.892 5.059 0 50 HKAA CC1(C)Cc2c(sc3ncn4nc(-c5cccc6ccccc56)nc4c23)C(C)(C)N1 19771432 LTSNTKDLCOXVJE-UHFFFAOYSA-N 413.550 5.319 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)c2cc(C)nc3c2cnn3C(C)C)cc1C 55415023 NSUOJNQJABKARO-UHFFFAOYSA-N 407.518 5.010 0 50 HKAA Cc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100702820 QNWXRHSDLXBSBE-GGAORHGYSA-N 419.322 6.000 0 50 HKAA C[C@@H](CC(=O)O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 166910238 LVAKBTRFVINCRI-INIZCTEOSA-N 401.462 5.626 0 50 HKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248252392 QDYWNRZXNRZJDX-QPPBQGQZSA-N 418.880 5.101 0 50 HKAA COc1ccccc1CN=c1[nH]cc(Cc2cc(C(F)(F)F)ccc2Cl)s1 1875341183 JVTPBTVKBZSYNN-UHFFFAOYSA-N 412.864 5.449 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Br)c(Cl)c1 670696 OZESCZWGEJRIPG-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA Cn1c(SCc2ccccc2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1 680654 VEKHVDSYRVZODL-UHFFFAOYSA-N 418.497 5.166 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)cc1OC 1114805 HEGCQWSENQFJKA-NTUHNPAUSA-N 422.550 5.777 0 50 HKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1Cl 1250741 VSSWHQNTMFVEEE-UHFFFAOYSA-N 413.717 5.733 0 50 HKAA COc1cc2c(cc1NC(=S)Nc1ccccc1C(F)(F)F)oc1ccccc12 2853338 MMNYJGKTIUXUHZ-UHFFFAOYSA-N 416.424 6.422 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)C(Cl)(Cl)Cl 2998857 XXGFXCJACAUGGT-UHFFFAOYSA-N 408.043 5.596 0 50 HKAA CC1=CC[C@@H](C[C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)C1(C)C 4575381 LMMQJRQJHFZWPB-IGKIAQTJSA-N 409.573 7.129 0 50 HKAA O=C(C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(Cl)c1)c1ccccc1 11662528 ALACVSBEXUHBHN-QHCPKHFHSA-N 414.892 5.178 0 50 HKAA Cc1ccc2nccc(C(=O)N3CCC[C@@H](C(=O)c4cccc5ccccc45)C3)c2c1 11843527 NWUYDXIZBSFIMI-HXUWFJFHSA-N 408.501 5.432 0 50 HKAA C/C=C(\C)CN1CCC(c2nc(-c3ccncc3)ncc2-c2cccc(OC)c2)CC1 11998015 ZNNJZNJIPYRPHJ-RMOCHZDMSA-N 414.553 5.360 0 50 HKAA Cc1onc(C(=O)Nc2ccc(F)cc2F)c1COc1cccc(C(F)(F)F)c1 13640910 SDBUUXMZFFEZGV-UHFFFAOYSA-N 412.314 5.111 0 50 HKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 13676837 AMIYPPSWWMWXJZ-UHFFFAOYSA-N 414.552 5.233 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccc(C)cc2[C@@H](c2ccccc2)C[C@@H]1C)c1ccccc1 16225240 ROAYLNQSSLPWTL-CNPGNWEMSA-N 413.517 5.557 0 50 HKAA O=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccc(Br)cc2)o1 16429543 HCAKKXYKAFFPEP-UHFFFAOYSA-N 417.259 5.710 0 50 HKAA O=C(Nc1ccc(C(F)(F)F)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 16474173 HJOBBDVOUWBAJB-UHFFFAOYSA-N 424.658 7.133 0 50 HKAA O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)C12CC3CC(CC(C3)C1)C2 19999573 OFXUSZAGTYQNBB-UHFFFAOYSA-N 414.593 5.137 0 50 HKAA Cc1cnc(SCc2cccnc2)nc1[C@H]1CCCN(Cc2sccc2C)C1 20855547 KKAYJNSNWDVNDE-IBGZPJMESA-N 410.612 5.222 0 50 HKAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2cc3ccccc3s2)CC1 20906564 KRFDQXAOFQAVFR-UHFFFAOYSA-N 416.550 5.142 0 50 HKAA O=C(O)/C=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 226341291 WPDIAPOBJVFVJF-AATRIKPKSA-N 402.071 5.433 0 50 HKAA COc1cccc2cc([C@H]3CC(c4cccc(Cl)c4)=NN3C(C)=O)c(Cl)nc12 328599215 QQXVPKYXOXXJTA-GOSISDBHSA-N 414.292 5.248 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4C[C@@H]4c4cccc(F)c4)c3)n2)s1 1775978121 ZTRIUSAEKOADPH-RTBURBONSA-N 419.481 5.655 0 50 HKAA COc1ccc(OC)c(NC(=O)Oc2ccc3cc(Br)ccc3c2)c1 641113 ZAEIOLCHVKSSGF-UHFFFAOYSA-N 402.244 5.230 0 50 HKAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(OCc2ccccc2)cc1 945440 TVDVJDMHFSVDNT-UHFFFAOYSA-N 418.493 5.704 0 50 HKAA COc1ccc(CC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1OC 1010656 SBKBDJFWOJWSEC-UHFFFAOYSA-N 404.491 5.162 0 50 HKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(Br)o1 1070947 DVMBZZLSBNJSLL-UHFFFAOYSA-N 418.634 5.151 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccc(C)cc1 1135064 BPLVILCDJYQAEQ-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA Cc1ccc(NC(=O)Oc2cccc(C)c2C)cc1NC(=O)Oc1cccc(C)c1C 1741425 JSXIMLSPUHCTPB-UHFFFAOYSA-N 418.493 6.451 0 50 HKAA O=C(CCc1ccccc1)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 1777092 MROBQDIVALDCCO-UHFFFAOYSA-N 404.849 5.652 0 50 HKAA Cc1ccc(-c2csc3ncn([C@@H](C)C(=O)OC4CCCCC4)c(=O)c23)cc1C 1778486 HQHBCDZBSCYYCH-INIZCTEOSA-N 410.539 5.179 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1C 2064412 UCTKUYNGBLMURC-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA COc1c(S(=O)(=O)Oc2c(Cl)cccc2Cl)ccc(Cl)c1Cl 2182591 DHMDXEVUUUIHAO-UHFFFAOYSA-N 402.082 5.077 0 50 HKAA Cc1ccccc1C(=O)Nc1ccc2nc(SCc3ccccc3F)sc2c1 2819298 FSSOVMDBOAWKCH-UHFFFAOYSA-N 408.523 6.288 0 50 HKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C)c(OCC)ccc3c2=O)cc1 4174194 WPCNJFPSUXUPMX-UHFFFAOYSA-N 406.400 6.264 0 50 HKAA biogenic O=C(Nc1ccc(I)cc1)c1cccc2c(Cl)cccc12 4741155 DETIGCURAVHKJO-UHFFFAOYSA-N 407.638 5.350 0 50 HKAA Cc1ccc2nc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)sc2c1 9015812 XVVXRARSJHKFEZ-UHFFFAOYSA-N 418.305 6.127 0 50 HKAA COc1ccc(-c2nc(CN3CCC[C@@H]3c3ccc(F)cc3)c(C)o2)c(OC)c1C 12713457 LAGATMVNGJDIHP-OAQYLSRUSA-N 410.489 5.452 0 50 HKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 13616618 BVTGOEGPJNBMPU-UTKZUKDTSA-N 412.873 5.293 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2nccs2)c(C)s1 14955637 GSUPMGALGSPXKM-UHFFFAOYSA-N 412.559 5.445 0 50 HKAA COc1ccc(OC)c(-c2nc(CN3CCCC[C@H]3c3cccc(F)c3)c(C)o2)c1 14973831 PDHHEDDQIMLSJN-QFIPXVFZSA-N 410.489 5.534 0 50 HKAA Cc1cccc(CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2C)c1 17092937 SQOMYOGBWJCTKN-UHFFFAOYSA-N 422.381 5.734 0 50 HKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)cc1 19732341 FLXCODYNTIVVCV-QHCPKHFHSA-N 405.592 5.802 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3cnn(C)c3C)cc(C(F)(F)F)c12 20605253 LNKUCSODQXKXOJ-UHFFFAOYSA-N 419.838 5.169 0 50 HKAA O=C(O)CN(Cc1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc21 725241040 SSBWYSYJTDIBOG-UHFFFAOYSA-N 421.880 5.176 0 50 HKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1OC 849018 QXQIHUWVQBNSEW-UHFFFAOYSA-N 404.491 5.541 0 50 HKAA Cc1nn2c(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nnc2c2ccccc12 1121513 RIOWVNMOUBIWRD-UHFFFAOYSA-N 413.868 5.159 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccc(OC)c4)ccc23)cc1 2231220 GPFMCPYMWQFNKT-UHFFFAOYSA-N 416.429 5.005 0 50 HKAA biogenic O=C(Oc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1)c1ccccc1 2832010 XEWWOKUCVAFHHM-UHFFFAOYSA-N 420.512 5.931 0 50 HKAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]2)c(OC)c1OC 2902435 MYLIBDSOZRHLQT-UHFFFAOYSA-N 420.896 6.090 0 50 HKAA CCc1sc(Nc2ccc(Cl)cc2)nc1-c1cc2cccc(OC)c2oc1=O 2956396 FLIYGISFXCHODV-UHFFFAOYSA-N 412.898 5.885 0 50 HKAA aggregator Cc1ccc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1 4709137 OFSBKOFHJMVCMP-UHFFFAOYSA-N 402.881 5.473 0 50 HKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1cccc(Br)c1 16285958 CZNBJIOCXQXYOD-GASCZTMLSA-N 415.331 5.105 0 50 HKAA Cc1ccc(C(=O)N(C(=O)c2ccc(C)cc2Cl)c2ncccc2C)c(Cl)c1 16361862 ZVUSBHGUJSCJKB-UHFFFAOYSA-N 413.304 5.801 0 50 HKAA Cc1oc(-c2ccccc2)nc1-c1c(-c2ccccc2)ncn1Cc1cnn(C)c1C 65404001 GUOFGDLEEZLECF-UHFFFAOYSA-N 409.493 5.271 0 50 HKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN2CCC(OC)CC2)c1 72424944 LJISXLOCGQPLFA-UHFFFAOYSA-N 408.567 5.243 0 50 HKAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCC(OCc2ccccc2)CC1 76922229 MORSOFJUYQTOJB-UHFFFAOYSA-N 418.537 5.697 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253598141 DASOUCLGLBPXLC-ZTCQHUHNSA-N 414.718 8.025 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@@H]3c3ccccc3)n2)cc1 1857799124 ORVXPKZFHJOCJF-NHCUHLMSSA-N 411.461 5.154 0 50 HKAA O=C(Nc1ccccc1Cl)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1 1112287 ZTOJRGFGSBBURY-UHFFFAOYSA-N 414.317 6.160 0 50 HKAA Cc1cc(Br)ccc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 1156729 BSRZXTNOHRQYTK-UHFFFAOYSA-N 423.521 5.735 0 50 HKAA CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccccc1-2 1168843 XLWIZQYDARVREK-HXUWFJFHSA-N 420.469 5.553 0 50 HKAA Cc1oc2cc(OCc3cnn(-c4ccccc4)c3)ccc2c(=O)c1Oc1ccccc1 1184807 AMKUYBWXBZVSTP-UHFFFAOYSA-N 424.456 5.658 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Oc3ccc4ccccc4c3)c2c1 2079321 XHNKETDAPZTOQG-UHFFFAOYSA-N 423.899 7.236 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2081982 RRLZQYOEUSUSGV-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCc4cccc(OC)c4)ccc23)cc1 2435789 OJIHWCULEYYOTC-UHFFFAOYSA-N 402.446 5.365 0 50 HKAA biogenic COc1ccc(C(=O)[C@@H](C)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 2845898 SRBIBDVUIVTSRP-OAHLLOKOSA-N 409.869 5.251 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(I)cc2C(F)(F)F)cc1C 2849762 JQEFTENYRNTPQA-UHFFFAOYSA-N 419.184 5.179 0 50 HKAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1cc(Cl)ccc1Cl 2887060 VGTJZBLBKOWSBI-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA CC(=O)Oc1ccc(-c2cccc(NC(=O)c3ccc4c(c3)Cc3ccccc3-4)c2)cc1 2967411 RLAKMPAICLKZSE-UHFFFAOYSA-N 419.480 6.102 0 50 HKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 2971579 JNHIESMLBJMVPJ-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA O=C(c1ccc(CSCc2ccccc2)cc1)N1CCN(c2ccccc2)CC1 2979600 IYCUKMFUILWZSL-UHFFFAOYSA-N 402.563 5.082 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccccc3F)ccc2o1 2979622 FLGQLVRCBJQYQC-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CC(=O)c1sc(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(Cl)cc2)nc1C 4477171 ROUFEQICWDMODA-FQEVSTJZSA-N 409.942 5.972 0 50 HKAA c1cc2cc(c1)CSCCCSCc1cccc(c1)CSCCCSC2 4532709 MUFBCKHHBIEYFL-UHFFFAOYSA-N 420.734 7.113 0 50 HKAA O=C(C[C@@H](c1ccccc1)[C@@H](c1ccccc1)n1nnc2ccccc21)c1ccccc1 6829659 CWSWTONHTCZFOJ-RBJSKKJNSA-N 417.512 6.078 0 50 HKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)oc2c1 8590667 JWPASMHIPLDPGQ-UHFFFAOYSA-N 422.937 6.496 0 50 HKAA O=C(N[C@@H](C(=O)O)c1ccccc1Cl)OCC1c2ccccc2-c2ccccc21 8699161 JXDNNHWVILUHSO-OAQYLSRUSA-N 407.853 5.004 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)cc2F)o1 15062341 ADFFPJNGQOKWEK-VWLOTQADSA-N 420.484 5.203 0 50 HKAA Oc1ccc2[nH]cc(CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)c2c1 19300155 MCOUNTOHDVPWGM-UHFFFAOYSA-N 418.540 5.998 0 50 HKAA biogenic ClC1=C(Cl)[C@@]2(Cl)C(c3ccccc3)=C(c3ccccc3)[C@H]1C2(Cl)Cl 101019825 JMLMIYNEEGMNER-QAPCUYQASA-N 416.562 7.082 0 50 HKAA COc1cc(/C=C(\Cl)c2nc3cc(Br)ccc3[nH]2)cc(OC)c1OC 222338414 VJTPXSAIWKPYDR-SDQBBNPISA-N 423.694 5.088 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@H]3CC[C@@]12C 257358517 UXVVJRAORJQTJX-YDHZLJAISA-N 404.679 6.609 0 50 HKAA O=S(=O)(c1ccccc1)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1 1857800166 FVICWFRGDRKNGP-WUKNDPDISA-N 416.502 5.290 0 50 HKAA CC(C)(CNC(=O)c1cccc(C(F)(F)F)c1F)c1coc(-c2ccccc2)n1 1875315725 FSLWGMOKQMGGDN-UHFFFAOYSA-N 406.379 5.207 0 50 HKAA C1=C(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)C2CCN1CC2 757957 FZQKNUWSUQBTMN-MHZLTWQESA-N 409.577 5.601 0 50 HKAA biogenic COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc(OC)c1OC 830224 IPQJKWWYJKCIHO-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)nc2ccccc12 996500 FVVQJKKDWFBLPS-UHFFFAOYSA-N 416.864 5.214 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F 1052006 ZCGUTZFEMAXKOF-UHFFFAOYSA-N 416.733 5.853 0 50 HKAA Cc1nn(Cc2cccc(C(=O)Nc3ccc(OC(F)F)cc3)c2)c(C)c1Cl 1069230 KTJSRZDSTYEYTI-UHFFFAOYSA-N 405.832 5.055 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)o1)Nc1cc(C(F)(F)F)ccc1Cl 1130914 UONCNQPGYFHELI-UHFFFAOYSA-N 413.808 5.140 0 50 HKAA Cc1cc(C)c2nc(-c3cccc(Cl)c3)c(C)c(C(=O)NC[C@@H]3CCCO3)c2c1 1140574 XLNCBLQPLJYZIA-IBGZPJMESA-N 408.929 5.389 0 50 HKAA Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)oc2cc1C 1186235 KTNLIWKFEBASQF-UHFFFAOYSA-N 421.547 5.608 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(OC)cc2)cc1 4309646 UHOWCOKHCPMTAJ-UPVQGACJSA-N 420.896 5.600 0 50 HKAA CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911232 MFVGUDASORFZTI-SFHVURJKSA-N 411.542 5.117 0 50 HKAA Fc1ccc(C2=NN(c3ccccc3F)[C@@H](c3ccc(Cl)cc3Cl)C2)cc1 5073917 NUTAAXAGGBJZMO-OAQYLSRUSA-N 403.259 6.627 0 50 HKAA CCC(=O)Nc1ccc2nc(SCCOc3ccc(C)cc3OC)sc2c1 8673739 HSFZXYNPAXLINW-UHFFFAOYSA-N 402.541 5.133 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cccc(C)c3C)C2)n1 11881332 LKLXBMMWPSSQDE-FQEVSTJZSA-N 403.501 5.228 0 50 HKAA CSc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cc1 12708421 FHDZHIORIUXYCO-UHFFFAOYSA-N 417.018 5.089 0 50 HKAA O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1ccc(Br)c2cccnc12 13959810 BGNZBROCYULZMD-YHYXMXQVSA-N 419.225 5.251 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 64446838 PMWTYEQRXYIMND-XNZKQLDXSA-N 404.679 6.439 0 50 HKAA biogenic,in-vitro COc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 637141 KSDLQHBETUYEGF-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cccc(Cl)c1 732250 PQLPMIKCKLPUOZ-UHFFFAOYSA-N 414.962 5.473 0 50 HKAA Cc1c(C)c(C)c(CS(=O)(=O)CCC(=O)c2ccc3ccccc3c2)c(C)c1C 732296 YFCWTSOPOYXLFR-UHFFFAOYSA-N 408.563 5.570 0 50 HKAA O=C(N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1ccco1 826653 OIYPGACRDSLWOE-SFHVURJKSA-N 422.790 5.003 0 50 HKAA CC(C)Oc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)cc1 937355 FWBKFVBBZNEHHQ-UHFFFAOYSA-N 417.328 5.612 0 50 HKAA O=C(CSc1ccccc1)Nc1ccccc1NC(=O)CSc1ccccc1 1110285 GEAZFZZARVZCPB-UHFFFAOYSA-N 408.548 5.148 0 50 HKAA COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)Nc1cc(C)ccc1C 1141271 OEQQXWUFRQSOOY-UHFFFAOYSA-N 420.534 5.539 0 50 HKAA C[C@@H]1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 1750635 FGQLNAOKBRFZBV-MRXNPFEDSA-N 418.587 5.864 0 50 HKAA Cc1cc(OC(=O)Nc2cccc(Cl)c2Cl)c(Br)cc1Cl 2167880 IRKMSJNHYYKBAJ-UHFFFAOYSA-N 409.494 6.329 0 50 HKAA Cc1c(Cl)cccc1NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 2485586 AAUSTAUOTWOLJN-UHFFFAOYSA-N 408.007 6.819 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1-c1ccccc1 2571028 SHRJEZBKURMKFN-UHFFFAOYSA-N 413.329 5.985 0 50 HKAA CCCOc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1 2963455 IVUQWRKGGRIIFU-UHFFFAOYSA-N 419.364 6.432 0 50 HKAA O=C(NCc1c(-n2cccc2)sc2c1CCCC2)Nc1cccc(C(F)(F)F)c1 8587692 LOFDEUFWCGFDOR-UHFFFAOYSA-N 419.472 5.758 0 50 HKAA CSCCCN1CCC(C(=O)Nc2cccc(-c3cccc(Cl)c3)c2)CC1 11817796 HXDAUKPKBDQWEJ-UHFFFAOYSA-N 402.991 5.411 0 50 HKAA Cc1ccc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)cn1 12192060 XXUACAZJJKGLDX-UHFFFAOYSA-N 419.613 5.038 0 50 HKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)cc1OC 12196936 NBTOHDIKUBOILQ-VGOFRKELSA-N 410.857 5.193 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 19912947 JUUOLDXKOAQXNB-RBBKRZOGSA-N 423.285 5.831 0 50 HKAA Cc1ccc2oc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C)c2c1 20295479 CIRVSMFDWGCVHD-UHFFFAOYSA-N 424.544 5.597 0 50 HKAA O=C(Nc1cccc(F)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606890 PPFLJVSFPUXLEX-UHFFFAOYSA-N 405.376 5.497 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2cccs2)cc1 33681105 IUMXMODYAXVCHJ-PXNSSMCTSA-N 419.308 6.436 0 50 HKAA CCc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1 72115584 VPVUYHODBGAVCA-UHFFFAOYSA-N 416.529 5.335 0 50 HKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)C1 100640496 WWSKJQMUOLMYHS-UPCLLVRISA-N 424.495 5.375 0 50 HKAA CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1 205728442 DBNZTRPIBJSUIX-WAYWQWQTSA-N 412.533 6.211 0 50 HKAA Cc1ccc(C(=O)[C@@H]2CN(C)[C@H](c3cccs3)[C@H]2C(=O)c2ccc(C)cc2)cc1 248161049 XNDXEIYARWEMSV-AKIFATBCSA-N 403.547 5.350 0 50 HKAA Cc1ccc2c(C)c(C(=O)NCc3ccc(Oc4ccc(Cl)c(C)c4)cc3)oc2c1 1857800507 BIRCMRBKOMVAJM-UHFFFAOYSA-N 419.908 6.734 0 50 HKAA O[C@H](CNc1cccc(Cl)c1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626484 FUHPNRVLZBWEGK-QGZVFWFLSA-N 419.739 6.228 0 50 HKAA COc1cc(NC(=O)c2ccc(F)cc2)ccc1NC(=O)c1cc2ccccc2o1 908408 NVEYUFXDLVQFBL-UHFFFAOYSA-N 404.397 5.085 0 50 HKAA COc1cc(NC(=O)Nc2ccc(Br)cc2Cl)c(OC)cc1Cl 1119911 FYSMOEOZZBNLFA-UHFFFAOYSA-N 420.090 5.417 0 50 HKAA O=C(NCc1cccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 1123022 PVVHWELZCLTFGY-UHFFFAOYSA-N 416.484 5.289 0 50 HKAA CCOc1ccc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)c(OCC)c1 1174875 APKXZOCKTNTBPN-WQRHYEAKSA-N 403.887 5.378 0 50 HKAA CC(C)Oc1ccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc1 1775686 MKRBPJPOKSXMOM-UHFFFAOYSA-N 403.522 5.817 0 50 HKAA COc1ccc(C=O)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2027916 XIXCSLNZWBYGHA-UHFFFAOYSA-N 414.499 6.354 0 50 HKAA 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 4074084 YEYCQJVCAMFWCO-QWDJEJJDSA-N 414.674 7.569 0 50 HKAA biogenic Cc1ccc(NC2=C3CCCCC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 4697940 GVIKVOCHZSWIPL-UHFFFAOYSA-N 413.348 6.781 0 50 HKAA O=S(=O)(Nc1nnc(C2CCCCC2)s1)c1ccc2oc3ccccc3c2c1 4756936 HGYPTXXGUWYOIG-UHFFFAOYSA-N 413.524 5.286 0 50 HKAA O=C(O)[C@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4775012 XLDAXFJBEVRMHU-SANMLTNESA-N 407.513 5.264 0 50 HKAA in-vitro O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 5064175 ZSDXFKMYWLKQBL-UHFFFAOYSA-N 422.956 6.137 0 50 HKAA O=C(CSCc1ccc(Br)cc1)NCc1ccc(Cl)cc1Cl 16401854 FZZSIROFGHHXOF-UHFFFAOYSA-N 419.171 5.306 0 50 HKAA CC(C)(C)c1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1 20603759 JBFLSAXYHPKKPG-UHFFFAOYSA-N 419.472 5.772 0 50 HKAA CC(C)(C(=O)O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 253185178 OYYUBDKZAYPZCF-QHCPKHFHSA-N 415.489 5.377 0 50 HKAA Cc1cc(C)c2oc(C(=O)NCc3ccc(Oc4ccc(C)c(C)c4)cc3)c(C)c2c1 2050025187 YLLFPTHWUAZFLD-UHFFFAOYSA-N 413.517 6.697 0 50 HKAA O[C@@H](c1ccccc1)[C@@H]1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1 2325870465 YSBBUWFKVVEYNU-PMACEKPBSA-N 402.416 5.058 0 50 HKAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)Nc1cccc2cccnc12 2332237304 DHMHOZKUNDRBBK-BUHFOSPRSA-N 422.513 5.801 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 1155370 IAEUSETZKFIXNJ-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)c(Cl)c2)C1=O 1180918 QSPIVSHBADWZHP-YVLHZVERSA-N 408.306 5.629 0 50 HKAA COc1ccccc1NC(=O)CSc1nccc(-c2cc(Cl)cc(Cl)c2)n1 2809404 RNJDIBOSDYCKLY-UHFFFAOYSA-N 420.321 5.190 0 50 HKAA CC[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12)c1ccccc1 2867800 GTXPVBGUAAPRSW-NRFANRHFSA-N 401.897 5.831 0 50 HKAA Cc1ccc(C2=N/C(=C/c3ccccc3OCc3cccc4ccccc34)C(=O)O2)cc1 2968043 RGKZNGPLNLWNLU-KOEQRZSOSA-N 419.480 6.072 0 50 HKAA CCOC(=O)N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3122143 RDRMYYYUTJIZPH-VIFPVBQESA-N 414.931 5.501 0 50 HKAA CC(=O)c1sc(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(Cl)cc2)nc1C 4477173 ROUFEQICWDMODA-HXUWFJFHSA-N 409.942 5.972 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccco4)c3)oc2c1 4820958 UOZCETZBKVWIHP-UHFFFAOYSA-N 411.870 5.176 0 50 HKAA O=C(Nc1ccc(F)cc1)Nc1nnc(CSCc2ccc(Cl)cc2)s1 9007849 CTCJMVNPDMXOBG-UHFFFAOYSA-N 408.911 5.408 0 50 HKAA O=C(CC[C@@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)NCc1ccccc1Cl 12612625 BZPHLPKZYPTPFF-KRWDZBQOSA-N 424.928 5.035 0 50 HKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)Cc1nc2ccccc2s1 15069735 AODLAZLEZQYBJS-UHFFFAOYSA-N 417.456 5.911 0 50 HKAA c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1 19362713 RAQPOZGWANIDQT-UHFFFAOYSA-N 414.593 5.043 0 50 HKAA biogenic,in-vitro Cc1ccc(C)c(NC(=O)Nc2c(C)c(C)nn2-c2ccc(Br)cc2)c1 1875288919 LEMQTQGOVMUTQR-UHFFFAOYSA-N 413.319 5.512 0 50 HKAA O=C(OCc1ccc(Cl)c(Br)c1)c1cccc(-c2ccccc2)n1 1875335998 OTFBQNBGCQPHLO-UHFFFAOYSA-N 402.675 5.522 0 50 HKAA S=c1nc(-c2ccc(Br)cc2)n(Cc2ccco2)c2c1CCCC2 702860 OWJHDWXSKMHXNX-UHFFFAOYSA-N 401.329 5.562 0 50 HKAA CC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC(=O)COc3ccccc3)cc12 708541 BTGLMZCVPPXMLT-UHFFFAOYSA-N 413.473 5.434 0 50 HKAA aggregator Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(Br)o4)c3)nc2c1 885907 LMESJQQLQDDWJG-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA CCCc1ccc(-c2cc(C(=O)Nc3cccc(NC(C)=O)c3)c3ccccc3n2)cc1 1068421 ABQVHSRFUSHLQN-UHFFFAOYSA-N 423.516 6.065 0 50 HKAA Cc1ccc(OP(=O)(Oc2ccc(C)c(C)c2)Oc2ccc(C)c(C)c2)cc1C 1693887 BCTKCHOESSAGCN-UHFFFAOYSA-N 410.450 7.182 0 50 HKAA COc1ccc(-c2cc(C(=O)Oc3ccc4ccccc4c3)c3ccccc3n2)cc1 2073045 INYUJQMXTJWUBH-UHFFFAOYSA-N 405.453 6.283 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(F)c(Cl)c1 2858460 SNXWQAIBSMJVPI-UHFFFAOYSA-N 407.276 5.638 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1 2884993 HFUFEWYHHWRXPH-UHFFFAOYSA-N 414.461 5.726 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)/C=C/c1ccc(Cl)cc1 2953946 IJHGAIXSGATXIQ-UKTHLTGXSA-N 404.922 6.577 0 50 HKAA Cc1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)n2-c2ccccc2)cc1 4710043 FRHMWINFZZSMNK-UHFFFAOYSA-N 415.606 6.336 0 50 HKAA Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(C(=O)c4ccccc4)sc3n2)cc1 6246457 KSMKZKZGTQLKMN-UHFFFAOYSA-N 420.537 6.752 0 50 HKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(Cc1cccc(F)c1)CC2 12196988 DBAIOLJUIWOJHS-DEOSSOPVSA-N 420.572 5.056 0 50 HKAA Cc1[nH]c2ccccc2c1C(c1c(Cl)cccc1Cl)c1c(C)[nH]c2ccccc12 23634111 UJDLIQQRDDHJQP-UHFFFAOYSA-N 419.355 7.753 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cc2ccccc2s1 169746848 UJPVMOUQRNYNSA-UHFFFAOYSA-N 423.254 6.957 0 50 HKAA O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)C1=COCCC1 170623095 YFRATKJUCGXVIE-UHFFFAOYSA-N 402.825 5.039 0 50 HKAA O=C1[C@@H]2CCCC[C@H]2[C@H](c2c(-c3ccccc3)[nH]c3ccccc23)N1Cc1ccccc1 229987219 BAQBVTVZDSFUCF-MVOZIGHISA-N 420.556 6.725 0 50 HKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H](C)C[C@H]4CCC[C@@]3(O4)C(=O)C[C@@]12C 230045606 HXZHKSJRLUJGSY-NVXAKAGGSA-N 404.591 5.325 0 50 HKAA Cc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1 253412757 RXTPBERNZNYWSC-AWEZNQCLSA-N 422.820 5.161 0 50 HKAA biogenic CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257358117 RTLUSWHIKFIQFU-YGWVGXNHSA-N 412.702 8.089 0 50 HKAA FC(F)Oc1c(Br)cc(SC(F)(F)F)cc1Br 263622872 BOTDDTGIKMEKOR-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA COCCOc1cccc(-c2nc(C(C(C)C)C(C)C)n([C@H]3CCSC3)n2)c1 1875349251 RMKTYSKMJYFRFZ-SFHVURJKSA-N 403.592 5.044 0 50 HKAA Cc1oc2ccc(OCc3ccccc3Br)cc2c1C(=O)OC(C)C 623939 SIWYUHZVPXWSCO-UHFFFAOYSA-N 403.272 5.648 0 50 HKAA biogenic Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](c1ccncc1)O2 843659 NDJPEGXAQGILCC-APWZRJJASA-N 412.312 5.148 0 50 HKAA CCC(=O)N(CC[C@@]1(Cc2ccccc2)CCOC(C)(C)C1)Cc1ccc(OC)cc1 856786 NLAFNXIXZAWYRM-MHZLTWQESA-N 423.597 5.642 0 50 HKAA biogenic Cc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)o4)cc3)cc2)o1 1018984 COOWZJXFSTZWQW-UHFFFAOYSA-N 414.461 5.585 0 50 HKAA Cc1ccc(C(C)C)c(OC(=O)N[C@@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1 1050559 WZBJXTNAYVVFKY-IBGZPJMESA-N 415.795 5.548 0 50 HKAA Cc1c(Cl)cccc1NC(=O)CSc1nc2ccccc2n1Cc1ccccc1 1108300 DWFDXCQLQDAJLR-UHFFFAOYSA-N 421.953 5.777 0 50 HKAA Cc1ccc(C)c(-c2csc(NC(=O)Cc3cccs3)c2C(=O)OC(C)C)c1 1116478 UGXTZQYSYIBDNP-UHFFFAOYSA-N 413.564 5.840 0 50 HKAA COc1ccc(OCC(=O)OCc2ccc(-c3cccc(Cl)c3Cl)o2)cc1 1118418 GGYDBOSQGHCMQS-UHFFFAOYSA-N 407.249 5.384 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1cccc(F)c1 1212365 VKZQBDLAEAPZAY-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA CC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccccc1F 2238402 JHICNUWQEJPSDV-UIOOFZCWSA-N 411.561 5.646 0 50 HKAA O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1SCc1ccc(F)cc1 2461046 CRKGEWFFRUCKAW-UHFFFAOYSA-N 415.467 5.199 0 50 HKAA COc1cc(CNc2cccc(C)c2)cc(Br)c1OCc1ccccc1 2835665 XLNQPVOAYKJLCK-UHFFFAOYSA-N 412.327 5.957 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1sc2ccccc2c1Cl 2968881 DBVIOTKATZSECY-UHFFFAOYSA-N 404.878 6.615 0 50 HKAA C[C@@H](c1ccccc1)[C@@H]1NC(=O)c2nc(C(F)(F)F)cc(-c3cccs3)c2N1 6763602 TYCPKFMEERNDKD-VOJFVSQTSA-N 403.429 5.114 0 50 HKAA C[C@H](CCN1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1)c1ccccc1 11754195 ADKMKAQCGUIETH-LJQANCHMSA-N 419.594 5.654 0 50 HKAA COc1ccc(-c2nc3cc(Cl)ccc3cc2CN(C[C@H]2CCCO2)C(C)=O)cc1 12029021 OJGQYRXAFARDEF-JOCHJYFZSA-N 424.928 5.091 0 50 HKAA O=C(c1ccccc1-c1ccccc1F)N1CCC[C@@](CO)(Cc2ccccc2F)C1 12090836 SGJUMYFUOACPHD-AREMUKBSSA-N 421.487 5.089 0 50 HKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(CN2CCc3ccccc3C2)cc1 20271793 PQMWUVZVYHEPJQ-UHFFFAOYSA-N 418.540 6.164 0 50 HKAA O=C(Nc1cc(C2CC2)nn1-c1ccccc1)N[C@H](c1ccccc1)C1CCOCC1 734516511 XZDFINZHPFGQMB-XMMPIXPASA-N 416.525 5.039 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1cccc(F)c1 1775977343 TWVQUUGIRSCPAK-PMACEKPBSA-N 417.411 5.684 0 50 HKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CCSc1ccccc1)c1ccccc1 664452 GBHQMZSHCOPFMU-GOSISDBHSA-N 404.535 5.299 0 50 HKAA Cc1cc(NC(=O)c2ccc3ccccc3c2)c(C)cc1I 1119241 BGTFLQYOTBNKRG-UHFFFAOYSA-N 401.247 5.314 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cncc(Br)c4)c3)nc2c1 1179519 JZJMXYOTSVLHAA-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA O=C(Nc1ccc(N2CCCC2)cc1)c1cccc(-c2cc3ccccc3oc2=O)c1 2232631 JJDNRKHILPYOIF-UHFFFAOYSA-N 410.473 5.313 0 50 HKAA Cc1ccc2c(c1)N(C(=O)c1ccc(Cl)cc1)C(C)(C)c1ssc(=S)c1-2 2372361 VFFWWCNSUKVLPX-UHFFFAOYSA-N 418.008 7.063 0 50 HKAA Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 2516821 OMFRMAHOUUJSGP-IRHGGOMRSA-N 422.874 6.662 0 50 HKAA in-vitro Cc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)c(C)c1 2544617 UJNMWEVSAZWHMG-UHFFFAOYSA-N 414.534 5.282 0 50 HKAA COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CC[C@H](C(C)(C)C)C2 2750016 FXGBJQZTHIOXRI-NSHDSACASA-N 407.482 5.216 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc5ccccc5c4)cc3)nc2c1 2978512 LDBHDUWJOATKFX-UHFFFAOYSA-N 408.457 5.974 0 50 HKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCSCc1cccc(Cl)c1 2986964 AYMSXJLKTDBINR-ZDUSSCGKSA-N 400.396 5.524 0 50 HKAA O=C(Nc1ccccc1Br)c1ccc(-c2ccccc2C(F)(F)F)o1 4542047 ZSWSKYHNABJIPT-UHFFFAOYSA-N 410.189 5.980 0 50 HKAA CC[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1 5984968 FUGVJZMSIUIRCH-CVEARBPZSA-N 415.555 5.072 0 50 HKAA Cc1noc2nc(C(C)C)cc(C(=O)N[C@H]3CCCc4c3[nH]c3c(Cl)cccc43)c12 169774027 ZXIDOGFFVPNQET-KRWDZBQOSA-N 422.916 5.597 0 50 HKAA O=C1C[C@H](C2CCCCC2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253411024 OCAVICKDMVNGDY-MRXNPFEDSA-N 424.880 5.792 0 50 HKAA biogenic O=C(Nc1ccccc1-c1ccc(-c2ccccc2)cc1)N1CCc2nnc(O)cc2C1 480548668 KABQKILZGXWVKE-UHFFFAOYSA-N 422.488 5.106 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875306301 ZWSPITSQVWCXES-KRWDZBQOSA-N 416.365 6.483 0 50 HKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@@H]12 637589 JTQAZSMXECMIMP-YCIYHOANSA-N 417.867 5.050 0 50 HKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(OC(F)(F)F)cc1 692719 KFMQFLDKBRDILL-UHFFFAOYSA-N 401.340 5.203 0 50 HKAA Cc1cc(I)ccc1NC(=O)c1ccc(Cl)c(Cl)c1 940149 FPNWHQFTSMYDDD-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)c1ccc(Cl)cc1Cl 1060766 HCGQXUOFQOEYLB-UHFFFAOYSA-N 417.292 5.174 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1185624 PNHLMDVPZDXVMG-UHFFFAOYSA-N 411.244 5.046 0 50 HKAA CCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(C)C)cc2)cc1 3666294 UYNYUNLNRHHFJK-RUZDIDTESA-N 400.522 6.055 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cnn(C45CC6CC(CC(C6)C4)C5)c3)no2)cc1 4195910 MAKRIIJKNQQQED-UHFFFAOYSA-N 402.498 5.024 0 50 HKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc(O)c1)N(c1ccc(F)cc1)C3=O 5050896 GAFBXMLLBQDIRO-QFIPXVFZSA-N 415.420 5.004 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1 8738039 CVIGCJYPFQNHGO-UHFFFAOYSA-N 412.515 5.067 0 50 HKAA CCOc1ccccc1-c1nc(CN(CCO)CC23CC4CC(CC(C4)C2)C3)c(C)o1 12200392 NYWGZFZYPJRGKO-UHFFFAOYSA-N 424.585 5.059 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccsc2)c1OC 12439626 PABASMHYXJLHFE-JOCHJYFZSA-N 418.518 5.035 0 50 HKAA CCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3cccc(F)c3)CC2)cc1 12459735 JFVJTPYUDKFACA-UHFFFAOYSA-N 421.520 5.066 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 15449210 WQLVFSAGQJTQCK-UNWKUKKGSA-N 414.630 5.714 0 50 HKAA COC(=O)c1c(NC(=S)Nc2cc(C)ccc2O)sc(C)c1-c1ccccc1 17089299 IEQXOWCWLZNADX-UHFFFAOYSA-N 412.536 5.333 0 50 HKAA COc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c2ccccc12 19634853 RCTFVFWXRMEZCM-UHFFFAOYSA-N 400.444 5.189 0 50 HKAA 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@]12C 245229450 YEYCQJVCAMFWCO-MVIZORQYSA-N 414.674 7.569 0 50 HKAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)Nc1nnc(C2CCC2)s1 263587220 DPEYLCFPTOQGBI-FQEVSTJZSA-N 402.523 5.379 0 50 HKAA COCc1nc(NCc2cc(F)c(O)c(F)c2)c2c(-c3ccccc3)csc2n1 1875334265 HYDNTWGCHZJFAD-UHFFFAOYSA-N 413.449 5.101 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1sc2ccccc2c1Cl 873290 HDUIPZAMCYPUHG-UHFFFAOYSA-N 419.893 6.319 0 50 HKAA Cc1c(NC(=O)c2sc3ccccc3c2Cl)cccc1-c1nc2ncccc2o1 908387 KBVPKSPTZJPYEV-UHFFFAOYSA-N 419.893 6.319 0 50 HKAA Cc1c(Cl)cccc1NC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1 955476 OKPFOPUSTRCVNO-UHFFFAOYSA-N 412.848 5.057 0 50 HKAA COc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCc1ccccc1 1071777 RBVLWISPANJBFN-UHFFFAOYSA-N 401.384 5.545 0 50 HKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(Cl)cc3Cl)c2c1 1073782 ANJJMOMNOZWYNG-UHFFFAOYSA-N 408.288 6.164 0 50 HKAA COc1cc(OC)c(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1Cl 1161242 TVJIHYWYZQRVMP-SECBINFHSA-N 404.677 5.070 0 50 HKAA C[C@@H](NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2)c1ccccc1 1168363 ISQCGTPGYSSRRN-OAHLLOKOSA-N 408.523 5.353 0 50 HKAA CC[C@@H](C)c1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 2106116 NJQPGLRAJDUFNS-OAHLLOKOSA-N 420.463 6.100 0 50 HKAA CCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2592430 GFOIONOSFFOYBO-UHFFFAOYSA-N 423.325 5.945 0 50 HKAA O=c1c2c(-c3ccc(-c4ccccc4)cc3)csc2[nH]c(=S)n1-c1ccccc1 2680130 YVFDXGLCZMLZNP-UHFFFAOYSA-N 412.539 6.444 0 50 HKAA Cc1cccc(-c2cc(C(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)c1 2737625 YKRGHZGZUOUHPD-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA Cc1c(NC(=O)c2cccc(Br)c2)cccc1-c1nc2ccccc2s1 2811380 DXMXEXOJZQCAEX-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA Cc1cccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1C 9065824 SSNPEVMLFLTNOD-UHFFFAOYSA-N 423.325 5.685 0 50 HKAA O=C(CC[C@H]1CCCN(C(=O)c2cc3ccccc3o2)C1)NCc1ccccc1Cl 12612630 BZPHLPKZYPTPFF-QGZVFWFLSA-N 424.928 5.035 0 50 HKAA Cc1cc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)ccc1NC(=O)c1ccco1 22145960 WMJKHXUCJQZARY-UHFFFAOYSA-N 420.852 6.006 0 50 HKAA COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1 169617939 RQVPWBZWWKETMY-ZPTXYVIGSA-N 424.544 6.244 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccccc4C)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245266622 KJQJZWSJYLIEHI-VWNXMTODSA-N 404.897 5.899 0 50 HKAA CS[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257348244 CSDNFDRMMGNTCT-XXDJJIMDSA-N 416.759 8.759 0 50 HKAA O=C(CC1CCN(Cc2ccccc2)CC1)Nc1ccc([C@@H](O)c2cccs2)cc1 828051944 LLJXQMLLUXLUSW-RUZDIDTESA-N 420.578 5.071 0 50 HKAA O=[S@](Cc1ccccc1)Cc1cccc(NCc2ccc(C3CCCC3)cc2)c1 1875268847 LZEDDBLVFUMQHN-GDLZYMKVSA-N 403.591 6.405 0 50 HKAA CC(C)[C@@H]1C(=O)Nc2cc(Cl)ccc2N1C(=O)[C@H](C)[C@H](C)c1ccc(Cl)cc1 1875346909 OLZFBMJKVVJXPF-LRDNONRASA-N 419.352 5.743 0 50 HKAA O=C(Cc1ccc(Cl)cc1)NCc1cn(-c2ccccc2)nc1-c1ccccc1 679878 XREYKSZQWYUTCY-UHFFFAOYSA-N 401.897 5.052 0 50 HKAA C[C@H]1CC(C)(C)N(C(=O)c2cccs2)c2ccc(OC(=O)c3cccs3)cc21 718946 SMGQCDJQWXTTTO-AWEZNQCLSA-N 411.548 5.961 0 50 HKAA CCOc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 904233 QDGCHDSAOWILDU-UHFFFAOYSA-N 421.547 5.488 0 50 HKAA COc1cc(/C=C/C(=O)Nc2ccccc2F)ccc1OCc1ccc(Cl)cc1 942445 BQWFVSBDMHYAJM-UKTHLTGXSA-N 411.860 5.719 0 50 HKAA CCN(CC)c1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 1186114 RVOCCJYWUDVJLY-UHFFFAOYSA-N 401.721 5.511 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c(C)c1 1267986 LCJYRPKGFKDGCN-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA Brc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1 1288614 IWCKJSOBOIUYSP-UHFFFAOYSA-N 423.339 5.384 0 50 HKAA Cc1cc(C)c2c(c1)-c1c(sn(-c3ccc(Cl)c(Cl)c3)c1=S)C(C)(C)N2 2063127 FYTOPKFSMSEWIK-UHFFFAOYSA-N 421.418 7.520 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccs1 2193503 DEHKZKHMRSSBBK-UHFFFAOYSA-N 413.355 5.064 0 50 HKAA Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)c(C)cc1I 2857581 SNKVATGMBNPBFM-UHFFFAOYSA-N 420.077 5.467 0 50 HKAA CSc1nc2ccc(NC(=O)CSc3nc4ccccc4s3)cc2s1 2943474 UGOXSDQPFJLVAK-UHFFFAOYSA-N 403.579 5.359 0 50 HKAA Clc1ccc(OCc2nnc(SCc3cccc4ccccc34)o2)c(Cl)c1 2994641 LHIBQFKAUCWUDQ-UHFFFAOYSA-N 417.317 6.401 0 50 HKAA CCCc1sc(N(C(=O)CC)c2ccc(Cl)cc2Cl)nc1-c1ccccc1 4985784 VVDDOAKEOOKMCN-UHFFFAOYSA-N 419.377 7.144 0 50 HKAA CC(C)CCC(=O)N1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 12386215 GKDAYOBRUCQUSH-UHFFFAOYSA-N 419.525 5.108 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)c1 12705326 QXQQTBZRFQEYBT-UHFFFAOYSA-N 418.512 5.352 0 50 HKAA Cc1ccc(C(=O)O/C(=C/c2nc3ccccc3n2CC(C)C)c2ccc(C)cc2)cc1 23550226 VTKSRAPALUJOTN-YZSQISJMSA-N 424.544 6.664 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4ccc(Br)cc4)Oc4ccccc4[C@H]3C2)cc1 35314581 JUUOLDXKOAQXNB-IRLDBZIGSA-N 423.285 5.831 0 50 HKAA CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1 213390543 DBNZTRPIBJSUIX-AATRIKPKSA-N 412.533 6.211 0 50 HKAA CC(C)[C@H](C(=O)N[C@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccnc1 225491853 FGZVKCHYFBHYPP-JPYJTQIMSA-N 416.525 5.343 0 50 HKAA COC[C@H](c1ccc(Cl)cc1)N(C)C(=O)c1ccc(C2SCCS2)cc1 225620409 KEPAZLPFAVLFLY-GOSISDBHSA-N 407.988 5.278 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@@H]32)C1 253499555 ZSUHSKYVVTXINZ-WGLIYWEGSA-N 414.586 5.593 0 50 HKAA 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@]12C)C(C)C 253614937 LGJMUZUPVCAVPU-ULTFKDPSSA-N 416.734 8.105 0 50 HKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 263587142 CRSVRYMCDTYVLT-HXUWFJFHSA-N 400.453 5.311 0 50 HKAA C=CC(=O)Nc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)o2)ccc1F 815767160 DVSZSNPMZIHATM-UHFFFAOYSA-N 418.346 5.481 0 50 HKAA O=C(N1CCCCc2cc(Cl)ccc21)C1(c2ccc(Cl)cc2)CCOCC1 2325817631 ILTAIKFVBWBXFL-UHFFFAOYSA-N 404.337 5.411 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3C)cc2)c(C)c1 955475 UFOUECCLYNMTIO-UHFFFAOYSA-N 422.912 5.535 0 50 HKAA O=C(COc1ccccc1[C@@H]1CC(=O)Nc2ccc3ccccc3c21)Nc1ccccc1 1007333 KANZTWVDYNMMEF-QFIPXVFZSA-N 422.484 5.331 0 50 HKAA COc1ccc(OC)c(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)c1 1112289 YWPWNSBFSFNLAW-UHFFFAOYSA-N 422.264 5.435 0 50 HKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1 1154920 UPSPLLYQVGLFNT-UHFFFAOYSA-N 420.900 5.342 0 50 HKAA COc1ccc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)c(OC)c1 1181990 ZPTRCXCKUJSLAS-MRXNPFEDSA-N 412.283 5.094 0 50 HKAA Cc1c(C)c(-c2c(C)c(C)c(Br)c(C)c2C)c(C)c(C)c1Br 1643370 PJIPXHPDUXVICC-UHFFFAOYSA-N 424.220 7.346 0 50 HKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 2062194 DDOSLTDMXQQNGA-RUZDIDTESA-N 424.371 7.129 0 50 HKAA Cc1nc(OCCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2360095 JLPYPAFVLYSGGE-UHFFFAOYSA-N 405.523 5.021 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2 2490175 UXESDGGMAMNBOQ-OAQYLSRUSA-N 420.582 6.231 0 50 HKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 2835807 LBUDZCSXBYXXSU-AWEZNQCLSA-N 413.304 5.737 0 50 HKAA CCC[C@@H](C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2865438 ARGKKXWACBPXPN-OAHLLOKOSA-N 402.523 5.909 0 50 HKAA COc1cccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 2934004 CFFGTECRBGXCPT-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CC[C@@H](C)c1ccc(Oc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1 2983270 GEAWCXUYEPJNLM-CQSZACIVSA-N 423.314 5.860 0 50 HKAA CCCc1ccc(-c2nc(NC(=O)[C@@H]3CC(C)=C(C)C[C@H]3C(=O)O)sc2C)cc1 4178569 ZARRQPLROGDREJ-RTBURBONSA-N 412.555 5.457 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1OC 4281942 UNRCLHZJJQTBTC-SQJMNOBHSA-N 400.478 5.255 0 50 HKAA O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 4652181 JNBWBTUEWYVNRP-UHFFFAOYSA-N 420.340 5.133 0 50 HKAA COc1ccc(C2=Nc3ccccc3S[C@H](c3cccc(Br)c3)C2)cc1 6142289 NNIKVPOTACGMEL-QFIPXVFZSA-N 424.363 6.816 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@H]3c1ccc(C)cc1 9969710 ZNNBHKJRXMLNSQ-VWLOTQADSA-N 417.553 5.475 0 50 HKAA c1ccc2sc(CN3CCC(n4c([C@@H]5CCCO5)nc5cccnc54)CC3)cc2c1 12150613 XHILMEBHQGKGQT-NRFANRHFSA-N 418.566 5.335 0 50 HKAA O=C(c1csc2nc(-c3ccc(Cl)cc3)cn12)N1CCC(c2ccncc2)CC1 12433988 MDJFBGNORXRLCI-UHFFFAOYSA-N 422.941 5.131 0 50 HKAA CC[C@H]1[C@H](O)[C@@H]2[C@H]3CC[C@@H]([C@@H](C)CCC(=O)O)[C@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O)C[C@H]12 1857790199 ZXERDUOLZKYMJM-DHFMIYMVSA-N 420.634 5.114 0 50 HKAA C[C@@H](Oc1ccc2ccccc2c1)c1nnc(-c2ccc(N3CCOCC3)c(F)c2)o1 2325723200 IFJXZVWMVYEFKE-MRXNPFEDSA-N 419.456 5.006 0 50 HKAA COc1ccc(CC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1OC 1176781 SJOHRCMENKINJT-AVRDEDQJSA-N 416.521 5.225 0 50 HKAA CCN1CCN(c2nc(-c3ccccc3)nc3sc(-c4ccccc4)cc23)CC1 1801760 KJIASPRLECPHAC-UHFFFAOYSA-N 400.551 5.167 0 50 HKAA Cc1ccc(-c2ccc(OC(=O)c3c(-c4ccccc4Cl)noc3C)cc2)cc1 1858092 ANNQLKAUEKURAS-UHFFFAOYSA-N 403.865 6.498 0 50 HKAA c1ccc(Cc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2248390 VASMPNGGIQAVCG-UHFFFAOYSA-N 402.457 5.795 0 50 HKAA CCOc1ccc2ccccc2c1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1 2763124 BWXOZXKHYNCCEP-UHFFFAOYSA-N 423.875 5.528 0 50 HKAA O=S(=O)(Cc1ccccc1)c1ccc(COc2c(Cl)cccc2Cl)cc1 2862531 LBYLTNCUBHPEJB-UHFFFAOYSA-N 407.318 5.546 0 50 HKAA COc1ccccc1C(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2923651 NLXIUIXMDLDORS-LJQANCHMSA-N 423.727 5.387 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1cccc(NC(=O)Nc2cccc(Cl)c2)c1 3193739 FSQWYOPSUVDRCP-UHFFFAOYSA-N 415.280 6.281 0 50 HKAA O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCCC1=O)c1ccc(Cl)cc1 4531618 PFMLCDPCWIWWRN-QZTJIDSGSA-N 423.767 7.153 0 50 HKAA CCC(CC)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1NC(=O)C(CC)CC 4833155 VEWZXFMTIVCUIY-UHFFFAOYSA-N 408.542 5.667 0 50 HKAA COc1ccccc1NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 4952481 BJPXCWCIFKDGPP-UHFFFAOYSA-N 414.505 5.398 0 50 HKAA Cn1cc(CN2CCC[C@H]2c2ccccn2)c(-c2ccc(Oc3ccccc3)cc2)n1 12434524 KTZPAYLQYSLLTI-VWLOTQADSA-N 410.521 5.612 0 50 HKAA COc1cc([C@@H]2Nc3ccc(C)cc3[C@@H]3OCC[C@@H]23)cc(Br)c1OC 16649763 JYKLTNKVDBRJQY-FASAQXTFSA-N 404.304 5.019 0 50 HKAA Cc1ncc(-c2ccc(NC(=O)c3cccc(Nc4ncnc5ccccc45)c3)cc2)o1 1875335178 VOAOQMIUNKYGMF-UHFFFAOYSA-N 421.460 5.589 0 50 HKAA Cc1cc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(C)cc1Br 2325871544 PNMVZPZGFLNPBH-UHFFFAOYSA-N 416.340 5.534 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C2CCCCC2)s1 649245 AOHNZEZMOOLFSZ-UHFFFAOYSA-N 420.897 5.594 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC 1040208 CLFOYJSEPPNFQZ-UHFFFAOYSA-N 405.401 5.161 0 50 HKAA COc1cc2c(cc1OC)C(c1ccc(-c3cc(Cl)ccc3Cl)o1)=NCC2 1129574 LPMYLFIYAGPCAG-UHFFFAOYSA-N 402.277 5.664 0 50 HKAA biogenic O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccccc3)nc2c1 1154521 KTEOLXIBJJOPTH-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3o2)cc1 1158877 MGRQXMIOUXLXPS-YIXHJXPBSA-N 404.853 5.809 0 50 HKAA COc1ccc(C(=O)c2ccc(N3CCC(C)CC3)c(F)c2)cc1Br 1453785 NAXLVOVOLZRBKS-UHFFFAOYSA-N 406.295 5.064 0 50 HKAA O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccc(Cl)cc2)s1 1751212 WFVTVZGKHMGTLM-RMKNXTFCSA-N 422.859 6.058 0 50 HKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2 2783226 UQXTVPOSZZATBU-ACJLOTCBSA-N 415.555 5.072 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2ccc(Cl)c(Cl)c2)sc2c1CCCC2 2789142 RRPLULGMDDDAHZ-UHFFFAOYSA-N 412.338 5.292 0 50 HKAA COc1ccc(Cc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 8768315 KFXRAXUEYNNYEG-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA COc1cc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)ccc1F 11879959 WTMGIZAWVTUPOM-UHFFFAOYSA-N 404.913 5.119 0 50 HKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)n1 11934041 JUSBIQYSEHGRKV-XMMPIXPASA-N 401.535 5.040 0 50 HKAA O=C(c1ccccc1OC1CCN(Cc2cc3ccccc3o2)CC1)N1CCCCC1 11953281 PFACZDVMJYNBIX-UHFFFAOYSA-N 418.537 5.102 0 50 HKAA C/C=C/c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2ccc(Cl)cc2)CC1 12192149 BGYQTBTUPIAORX-DUXPYHPUSA-N 418.928 5.245 0 50 HKAA Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)c2c(-c3ccccc3)noc2n1 13641698 IGMXNVBVQCRIAW-UHFFFAOYSA-N 400.463 5.369 0 50 HKAA O=C(O)CC1(CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)CCCC1 17089481 PAHGEABZMCVJCG-UHFFFAOYSA-N 413.326 5.481 0 50 HKAA Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nccc(NCc3ccccc3)c12 22147014 KZUIZVFQOWEHLM-UHFFFAOYSA-N 417.578 5.890 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 1875305396 CCSGCHXORVTCER-MRXNPFEDSA-N 400.853 5.681 0 50 HKAA Cc1ccc(NC(=O)N[C@H]2CCCc3sc(-c4ccc(F)cc4)nc32)c(Cl)c1 1875318240 LDXIFBXDQKZMLE-KRWDZBQOSA-N 415.921 6.110 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1nc(-c2ccccc2F)no1 2325852645 NKYFLQICCNZQBQ-UHFFFAOYSA-N 402.381 5.061 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 1172699 OTQOPQJAVKECDS-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2167888 XODVBDMLZLHPRK-UHFFFAOYSA-N 418.922 7.251 0 50 HKAA Clc1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1Cl 2450803 AVODLTKVGMKCSN-UHFFFAOYSA-N 412.345 6.533 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1C 2979683 XCWXVLSJAFYWMA-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA FC(F)(F)c1ccccc1[C@@H]1CC(c2cccs2)=NN1c1ccc(Cl)cc1 4611228 FSOKZAHKLNBIEB-SFHVURJKSA-N 406.860 6.776 0 50 HKAA CSc1ccc(C(=O)N(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 11667958 WKTUWKGYZOQUOH-UHFFFAOYSA-N 423.626 5.101 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2 38139398 XYNPYHXGMWJBLV-NSASOMIBSA-N 415.662 5.367 0 50 HKAA Cc1c([C@@H](C)NCc2cnc(-c3cccc4ccccc34)nc2)cnn1-c1ccccc1 55099448 PTDNNPQULRHUMJ-LJQANCHMSA-N 419.532 5.642 0 50 HKAA 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@]12C 253617067 YEYCQJVCAMFWCO-XXDJJIMDSA-N 414.674 7.569 0 50 HKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257348579 HCSAGHQZCLFKJB-FESBTEMBSA-N 410.730 8.910 0 50 HKAA CC(C)n1c(S)nnc1CNc1ncnc2scc(-c3ccc(Cl)cc3)c12 1776005067 ZQXJBJVPXVSNGW-UHFFFAOYSA-N 416.963 5.085 0 50 HKAA O=C(OCc1cnc2c(F)cccc2c1)c1cccc(Oc2ccc(Cl)cc2)n1 1875338432 XVZFJELOGBKJBR-UHFFFAOYSA-N 408.816 5.572 0 50 HKAA C[C@@H](OC(=O)Cc1cc2c(ccc3ccccc32)o1)c1nnc(-c2ccccc2)s1 2325851737 HQPPFXJMUWEFEI-OAHLLOKOSA-N 414.486 5.951 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(-c2ccc(F)cc2)o1 677891 NJKMQAYNFHYEKB-UHFFFAOYSA-N 413.408 5.850 0 50 HKAA COc1cc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1OC 953925 DFVYHLSGGPKYEL-QPJJXVBHSA-N 415.795 5.037 0 50 HKAA Cc1cccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1C 1088474 REVPGOLHMOVLAR-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA O=C(Nc1ccc(I)cc1)Nc1ccc(Cl)c(Cl)c1 1232651 BTZCMSGIGMBUGG-UHFFFAOYSA-N 407.038 5.242 0 50 HKAA Cc1ccc(OC(=O)C(c2ccccc2)c2ccccc2)c(-n2nc3ccccc3n2)c1 2289057 ZZFMBYHMPIDKNV-UHFFFAOYSA-N 419.484 5.466 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccccc1 2762748 CFIAZDFGPASJKE-SFHVURJKSA-N 412.338 5.423 0 50 HKAA CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1 3817971 USJFDADYVUDVAX-UHFFFAOYSA-N 408.760 7.017 0 50 HKAA in-vitro Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCc2ccc(Cl)cc2)cc1C 8414476 WEVKVCKWFJKSDM-BKUYFWCQSA-N 424.953 5.106 0 50 HKAA Cc1nc(NCc2ccccc2-c2ccco2)sc1-c1ccn([C@@H]2CCOC2)n1 12079382 YLOMFVHHDBJMIL-QGZVFWFLSA-N 406.511 5.149 0 50 HKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCc2c([nH]c3ccccc23)C1 12705528 NYKBPGSGTOYGMN-UHFFFAOYSA-N 407.473 5.098 0 50 HKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccc(C)s4)nc32)c1 20615578 FXKFMZTUCJEWDL-UHFFFAOYSA-N 415.490 5.726 0 50 HKAA COc1cccc(N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c1 55291826 FOZLVIKZMUFVJV-UHFFFAOYSA-N 408.929 5.463 0 50 HKAA CC1(C)CC(NC(=O)C[C@H](c2cccc3ccccc23)n2cccc2)CC(C)(C)N1 263587647 JMVWVMRXMIJPAB-HSZRJFAPSA-N 403.570 5.046 0 50 HKAA Cc1cc(Br)c(O)c(NC(=O)c2csc(-c3ccc(Cl)cc3)c2)c1 2325840577 GXLQORWSOQMCIJ-UHFFFAOYSA-N 422.731 6.097 0 50 HKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 2503033 PSCCPHZULDPNMN-UHFFFAOYSA-N 406.935 5.058 0 50 HKAA O=c1c2ccccc2nc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccco1 2800655 CKQGVCQOTPQKRH-UHFFFAOYSA-N 416.424 5.349 0 50 HKAA CC1=C(C(=O)OCCCc2ccccc2)[C@H](c2ccc(Cl)c(Cl)c2)CC(=O)N1 4616316 IKCNEGHZVLZHOQ-KRWDZBQOSA-N 418.320 5.047 0 50 HKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@H](c1ccc(OCC)cc1)C2 4912651 OAXFVWSOBAJPDF-GOSISDBHSA-N 403.478 5.170 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CN2 253498286 XYNPYHXGMWJBLV-JSHDZXQTSA-N 415.662 5.367 0 50 HKAA Cc1cc(=O)c(O)c(-c2[nH]c(C3=Cc4ccccc4O[C@H]3C)nc2-c2ccccc2)o1 1776111681 LEEZHGZXFUNIHU-HNNXBMFYSA-N 412.445 5.032 0 50 HKAA O=C(CCCCCc1c[nH]c2ccccc12)N1C[C@H]2CCCCN2c2ccccc21 2325817594 DFXFHPSVWJNWJX-OAQYLSRUSA-N 401.554 5.677 0 50 HKAA COc1cccc(C(=O)Nc2sc(C)c(-c3ccc(C(C)(C)C)cc3)c2C(N)=O)c1 675811 FYCZATSKQHINEO-UHFFFAOYSA-N 422.550 5.381 0 50 HKAA Cc1c(NC(=O)c2ccccc2Br)cccc1-c1nc2ccccc2o1 851897 RMNYPXVPARYUGK-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)cc1 1076187 NSTRQKSVXDSAPB-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)c1 1081034 IIUSTWOSMYJZOG-UHFFFAOYSA-N 410.926 5.703 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1166726 DDKDHMKPGVKGLD-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1ccc(O[C@@H](C)C(=O)OC2CCCCC2)cc1 1916108 KNMBQQKXJHRASO-INIZCTEOSA-N 415.917 5.544 0 50 HKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)c3ccc(F)cc3)ccc12 2324582 HBXXHSNNKBGIHP-UHFFFAOYSA-N 416.448 5.401 0 50 HKAA Cc1ccc(OCCOc2cccc(/C=C3/N=C(c4ccc(C)cc4)OC3=O)c2)cc1 2822132 KENUQKPNSDANFU-JJIBRWJFSA-N 413.473 5.106 0 50 HKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 4487769 YMWSOBHRVJADPW-UHFFFAOYSA-N 400.434 5.135 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)CC4=CCCCC4)CC3)cc2)c1 12477947 QRGGVDWWDHAFGI-UHFFFAOYSA-N 416.565 5.730 0 50 HKAA O=C(c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12)N1CCCCCCC1 15065934 JWRVLFYYDZJXDF-UHFFFAOYSA-N 407.461 5.488 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)n1 17013114 TVKPHKLWCQNEGN-UHFFFAOYSA-N 422.920 5.426 0 50 HKAA COC(=O)c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 19924504 RIQNQVULWAGZSW-JTHBVZDNSA-N 418.880 5.369 0 50 HKAA CS[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257348243 CSDNFDRMMGNTCT-RSRLPKQESA-N 416.759 8.759 0 50 HKAA FC(F)(F)c1cnc(SCc2nc(-c3ccc(Cl)cc3)no2)c(Cl)c1 263640034 UJISBHZOCZQQCK-UHFFFAOYSA-N 406.216 5.750 0 50 HKAA CC[C@@H]1[C@H](O)[C@H]2[C@H](CC[C@]3(C)[C@H]([C@H](C)CCCO)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12 1775953602 DQBAHTQWQZRMFH-SFWDHDSYSA-N 406.651 5.022 0 50 HKAA C[C@H]1CN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C[C@@H](C)O1 1857798931 GRKIEDXSVOFXFB-IYBDPMFKSA-N 402.523 5.034 0 50 HKAA CCCCCC(=O)N1CCCC[C@H]1[C@@H](C)Nc1nc(C(F)(F)F)ccc1C(C)=O 1875336511 GWOQIVSJYVMWDL-PBHICJAKSA-N 413.484 5.065 0 50 HKAA C[C@H](c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1csc(-c2cccs2)n1 2325827788 QLJGXIAEZPXWHK-LLVKDONJSA-N 417.499 5.566 0 50 HKAA CN(C)c1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 641097 JNBONHYAAFZKLE-UHFFFAOYSA-N 422.095 5.317 0 50 HKAA COc1cccc(NC(=O)c2c(NC(=O)c3ccccc3C)sc3c2CCCC3)c1 1107304 ORYWLSSFYUUVQI-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1112698 XTWUCQHYWMJEDY-UHFFFAOYSA-N 411.244 5.046 0 50 HKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 1157711 GPWMUJSFOLYNKR-UHFFFAOYSA-N 414.461 5.642 0 50 HKAA Cc1ccc2nc(NC(=O)c3ccc(-c4cc(Cl)ccc4Cl)o3)sc2c1 1184202 NYBZWDANMWKPPJ-UHFFFAOYSA-N 403.290 6.424 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccc(C)c3)sc3c2CCCC3)cc1 1216434 VBDFNVOTGMCZSF-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA Cc1cc(C)c(NC(=O)CCSCCC(=O)Nc2c(C)cc(C)cc2C)c(C)c1 2098275 WVCWTTQBAAPPFT-UHFFFAOYSA-N 412.599 5.628 0 50 HKAA ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4O[C@]4(Cl)[C@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl 2510782 VWGNQYSIWFHEQU-ONURSXBMSA-N 423.765 5.019 0 50 HKAA O=C(O)[C@H](Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1 2552327 OHJSUXJSAJSGMU-OAQYLSRUSA-N 406.821 5.318 0 50 HKAA Cc1cc(OCC(=O)c2ccc(Cl)c(Cl)c2)c2c3c(c(=O)oc2c1)CCC3 2841646 CGQZOUXAYJZGGV-UHFFFAOYSA-N 403.261 5.159 0 50 HKAA Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3)c2)c1 2871721 RQFVFHNMTPXPRQ-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA Cc1c(C(=O)Nc2nnc(SC/C=C/c3ccccc3)s2)oc2ccccc12 3105003 XTAHAOMEVCTAMJ-JXMROGBWSA-N 407.520 5.651 0 50 HKAA Cc1cccc(N(Cc2cc3ccccc3[nH]c2=O)C(=O)c2ccc(Cl)cc2)c1 3855473 PUSAOXFRVCEIGZ-UHFFFAOYSA-N 402.881 5.337 0 50 HKAA Clc1cc2c(cc1[C@@H]1Oc3ccccc3[C@H]3CC(c4cccs4)=NN13)OCO2 4361171 NHSMQRNRPUSFLX-IERDGZPVSA-N 410.882 5.373 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2)c1 4811249 MICFSRIWUNERBU-UHFFFAOYSA-N 414.892 6.306 0 50 HKAA C[C@@H](Nc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 5047536 KEPPEJXJGULBPD-QGZVFWFLSA-N 404.491 5.348 0 50 HKAA CC(C)COc1cccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)c1 6025953 QHRVFVBKZSNCJB-UHFFFAOYSA-N 411.505 5.262 0 50 HKAA CC(C)(C)NC1CCN(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CC1 12099187 WGZPJUSJQIKYGI-UHFFFAOYSA-N 407.602 5.395 0 50 HKAA COc1ccc(-c2nc(CN3CCC(Oc4ccc(C)cc4)CC3)c(C)o2)cc1C 12386961 FUFWXLAVUZLSEK-UHFFFAOYSA-N 406.526 5.319 0 50 HKAA CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 12443566 ZKSZURGZLUJNQS-HNNXBMFYSA-N 407.457 5.162 0 50 HKAA Cc1ccc(Cn2c(S)nnc2CCCOc2ccc(Cl)cc2Cl)cc1 17087859 JWMAQJKQZJWXGR-UHFFFAOYSA-N 408.354 5.242 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC[C@@H](COc2ccccc2F)C1 19799432 PYEZGPYJHHTBBW-MRXNPFEDSA-N 416.443 5.358 0 50 HKAA Cc1nc2sccn2c1CN1CCC[C@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1 20854263 IEVWHPWXYCKHQP-INIZCTEOSA-N 411.962 5.127 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccncc2)cc1 25782379 UIUHDAFCHYHAAU-PZJWPPBQSA-N 414.267 5.770 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1 39393398 RPVILROTAZORSL-HNNXBMFYSA-N 420.887 5.198 0 50 HKAA FC(F)(F)c1ccc(-c2cn3c4ccccc4n(CCN4CCCCC4)c3n2)cc1 253470535 CGTHZMGGDINNPQ-UHFFFAOYSA-N 412.459 5.461 0 50 HKAA O=C(Nc1ccc(NCc2sc3ccccc3c2Cl)c(C(F)(F)F)c1)C1CC1 1875330415 WYHSOYYPFWSAMV-UHFFFAOYSA-N 424.875 6.534 0 50 HKAA C[C@@H](Cc1cccc(Cl)c1)C(=O)Nc1ccc(Oc2cc(F)cc(F)c2)nc1 1875335195 WBVCSEDVYLSOGP-ZDUSSCGKSA-N 402.828 5.623 0 50 HKAA Cc1ccc(C)n1-n1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O 719558 IAKPTQXCYJKTJI-UHFFFAOYSA-N 411.530 5.446 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCCC2 722389 QXGHXNGBZXXFGP-UHFFFAOYSA-N 400.544 5.263 0 50 HKAA CCCN(CCC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C)C2 1057524 FIGRTQFBMMXFQX-CQSZACIVSA-N 404.601 5.449 0 50 HKAA Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)c1 1123507 XNGXCSMKZJPNSE-UHFFFAOYSA-N 413.521 5.490 0 50 HKAA CCSc1nc2ccccc2n1CC(=O)NC(c1ccccc1)c1ccccc1 1176366 YGYJKAAXWAPHOZ-UHFFFAOYSA-N 401.535 5.054 0 50 HKAA COc1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1OC 1196503 MMKNEBVMJHEFAG-UHFFFAOYSA-N 413.926 5.902 0 50 HKAA COc1cc(NC(=O)c2oc3ccc(Cl)cc3c2C)ccc1NC(=O)c1ccco1 1218179 INXCKURAHKVOSN-UHFFFAOYSA-N 424.840 5.501 0 50 HKAA Cc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)c(C)c1 2842372 KGXJPDNBESIRGJ-UHFFFAOYSA-N 412.308 5.963 0 50 HKAA COc1ccc(CSCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 2861664 LBOHUCFYLDYRLW-UHFFFAOYSA-N 413.926 6.013 0 50 HKAA Cc1ccc(-n2nc(-c3ccc(F)cc3)c3cnc4cc5c(cc4c32)OCO5)cc1C 4970128 SGMHPSRYMXMBDJ-UHFFFAOYSA-N 411.436 5.725 0 50 HKAA CCC[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12 5591522 CYGFBDPINSJTHV-VXKWHMMOSA-N 411.332 6.816 0 50 HKAA CC(C)(C)[C@@H]1CCc2c(C(=O)NCc3csc(-c4ccccc4)n3)csc2C1 6563405 SEKGDSBVTASQKT-MRXNPFEDSA-N 410.608 5.953 0 50 HKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 12196053 KTJNUTABNDCFOS-FYYLOGMGSA-N 408.860 5.730 0 50 HKAA Cc1ccc(C(/C(Br)=C(\Br)C(=O)O)c2ccc(C)cc2)cc1 19912450 VVHRKYDNQFFRCL-WUKNDPDISA-N 424.132 5.521 0 50 HKAA CCCc1ccc(-c2csc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@H]4C3=C(C)C)n2)cc1 101708371 GGWYDROXNIJJJZ-USNOLKROSA-N 406.551 5.244 0 50 HKAA CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cc(F)cnc21 169794160 TUPFUIVWIXAUFW-UHFFFAOYSA-N 418.370 5.804 0 50 HKAA in-vitro O=C1C[C@@H](c2cccc(Cl)c2F)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587522 HRTFWXUMSZMEBS-KRWDZBQOSA-N 404.872 5.956 0 50 HKAA COc1cccc(-c2n[nH]cc2CN[C@@H](C)c2ccc(-c3csc(C)n3)cc2)c1 2325862010 GATQOOJUSUINRH-HNNXBMFYSA-N 404.539 5.368 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 980450 QELBRKRBNYJINZ-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2ccc(Cl)cc2Cl)NC(=O)N1 1217397 CIJLBILCHLFONX-KRWDZBQOSA-N 424.715 5.222 0 50 HKAA Cc1cccc2c1NC(C)(C)c1sn(-c3ccc(Cl)c(Cl)c3)c(=S)c1-2 1901785 GCVCZNCYZWIHOS-UHFFFAOYSA-N 407.391 7.211 0 50 HKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2c1ccc1cc(C)ccc12 2529438 MVLYJCVPGVOXNC-UHFFFAOYSA-N 407.469 5.962 0 50 HKAA Cc1ccc(CSCC(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 2988844 WWUJYSPRMIBIMZ-UHFFFAOYSA-N 414.423 5.585 0 50 HKAA CCCn1c(/C=C(/OC(=O)c2ccc(C)cc2)c2ccc(C)cc2)nc2ccccc21 3876497 GEBLJRRSHBOSIJ-XIEYBQDHSA-N 410.517 6.418 0 50 HKAA O=C(NC1CCCCCC1)C1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 4550866 DSGABGKLGQPLDX-UHFFFAOYSA-N 420.597 5.317 0 50 HKAA O=C(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Cl)cc1Cl 8856355 DSSXIZYZMGOJEB-UHFFFAOYSA-N 407.366 6.170 0 50 HKAA COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c(OC)c1 15636452 FXXSIKWIIXSXDO-OAQYLSRUSA-N 423.490 5.029 0 50 HKAA CC(C)(C)OC(=O)N1CCC[C@H]1CCNC(=O)c1sc2sccc2c1Cl 170601309 GASSBJHOCLAGAY-NSHDSACASA-N 414.980 5.136 0 50 HKAA Cc1cc(C)c(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)c(Cl)n1 170633415 LJIQDDOLGHWUHV-UHFFFAOYSA-N 421.903 6.211 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2 253498287 XYNPYHXGMWJBLV-OSVKRPBCSA-N 415.662 5.367 0 50 HKAA O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc3ccccc3c2)on1 1857800731 SCAUGUKHZVZWJW-UHFFFAOYSA-N 420.468 6.217 0 50 HKAA CC1(C)CN(Cc2ccccc2)C[C@@H](COC(=O)c2ccc(C3CCCCC3)cc2)O1 1875357653 PRGNIQIFZLMMKO-VWLOTQADSA-N 421.581 5.571 0 50 HKAA Cc1nc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c2c3c(sc2n1)CCC3 628451 CIURZBIFJYTSRF-UHFFFAOYSA-N 419.381 5.122 0 50 HKAA CCOc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc(OCC)c1OCC 651642 JIGNMNQPBYTASE-UHFFFAOYSA-N 421.493 5.927 0 50 HKAA O=C1C(Nc2ccccc2)=C[C@H](c2ccc(Br)cc2)N1c1ccccc1 1060519 RLHPSKHRDKGWAZ-OAQYLSRUSA-N 405.295 5.533 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2ccc(Cl)cc2s1 1140451 QYJXNZRRCCRUJK-UHFFFAOYSA-N 404.278 5.819 0 50 HKAA O=C1S/C(=C\c2cc(Cl)cc(Cl)c2O)C(=O)N1Cc1ccccc1Cl 1180069 OJFNBFFRYCGBBH-NSIKDUERSA-N 414.697 5.589 0 50 HKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2cccc(Cl)c2)o1 1205052 SPIXNIIVUOTSNX-UHFFFAOYSA-N 415.836 6.056 0 50 HKAA CCc1nc(Sc2nnc3sc4ccccc4n23)c2c3c(sc2n1)CCCC3 1895556 ACTCZUULKLAXKT-UHFFFAOYSA-N 423.592 5.541 0 50 HKAA O=C(Nc1ccc(Br)cc1)c1sc2cccc(Cl)c2c1Cl 1946689 CPXGGODXGYPZRS-UHFFFAOYSA-N 401.112 6.223 0 50 HKAA COc1cccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)c1 2739112 GYAGACHFJOYAJO-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA O=C(O)c1ccc(N[C@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1 2841271 LWSZCNMWARBYMX-HXUWFJFHSA-N 424.294 5.574 0 50 HKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCSCc1ccc(Cl)cc1 2981983 YVFKTTHJEFXHQD-ZDUSSCGKSA-N 400.396 5.524 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 4096709 PRYIJAGAEJZDBO-DTLXENBRSA-N 402.663 6.600 0 50 HKAA biogenic,in-vitro Cc1c(Cl)cccc1NC(=O)COc1c(Cl)cc(Cl)c(Cl)c1Cl 4541778 XRRPAHKYLHKEFU-UHFFFAOYSA-N 413.515 6.280 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 4651346 GMAZVJJVVKXVMP-UHFFFAOYSA-N 411.977 5.747 0 50 HKAA CC(C)(C)C(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 12381322 PTDHZXFNRDTSEZ-UHFFFAOYSA-N 420.250 5.084 0 50 HKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 13616417 WSAWLEBKZKKKRI-NZQKXSOJSA-N 423.299 5.746 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(F)cc4)CC3)ccc21 19781949 XXVUTQWGZFVLKZ-UHFFFAOYSA-N 401.529 5.271 0 50 HKAA Oc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cncn1C1CC1)C2 67975333 YOSVSPBGXCMYMC-UHFFFAOYSA-N 417.534 5.200 0 50 HKAA CC(C)[C@@H](C)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]3[C@H](O)C[C@]12C 257350230 VTQOHTCWNIBUGQ-NDYBOMEHSA-N 418.706 6.685 0 50 HKAA CC(=O)N1c2ccccc2C(CSC(=S)N2C[C@H](C)C[C@@H](C)C2)=CC1(C)C 1857526175 UWYIYTJOTIRQQV-HZPDHXFCSA-N 402.629 5.211 0 50 HKAA O=C(Nc1sc([C@H]2C[C@@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 1857799064 MIUSGUVTMWSEOB-RTWAWAEBSA-N 414.505 6.473 0 50 HKAA CC1CCC(n2nc(COCc3ccccc3)nc2-c2csc(C(F)F)n2)CC1 1875340617 KRJKROSBJRGKJT-UHFFFAOYSA-N 418.513 5.807 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(-c2ccc(F)cc2)on1 1891418494 DFOTULDRCDPFQB-UHFFFAOYSA-N 415.449 6.010 0 50 HKAA CN1c2ccccc2C(=O)N(c2ccccc2Cl)[C@H]1c1ccc(F)cc1C1CC1 2325817710 OZLLXTGFKYLBDI-QHCPKHFHSA-N 406.888 6.152 0 50 HKAA Cc1ccccc1C[C@H](CO)CN[C@@H](CC(C)C)c1cccc(Br)c1 2325842439 YOVUCYYKOBRHRR-AVRDEDQJSA-N 404.392 5.286 0 50 HKAA Cc1sc(NC(=O)COc2ccccc2)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 676271 MVHFBUHAABZBKM-UHFFFAOYSA-N 422.550 5.137 0 50 HKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccc(C)o1 679838 FQSAQXCUSWCKIQ-UHFFFAOYSA-N 411.523 6.043 0 50 HKAA CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)cc1 1120605 LXZDNGXKSLDBNX-UHFFFAOYSA-N 421.836 5.110 0 50 HKAA O=C(CSc1nnc(-c2ccc(Br)cc2)o1)c1ccc(Cl)cc1 1190356 YYVKMGRMURVAAF-UHFFFAOYSA-N 409.692 5.128 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Br)c1 2059427 SNWMGTQMHSELBH-IERDGZPVSA-N 421.338 6.041 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1ccccc1F)N(C(=O)CC)c1ccccc1-2 3000908 RTCJOKLOMQXODL-NRFANRHFSA-N 424.501 5.014 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2cccc3cccnc23)C1)NCc1ccccc1Cl 12431726 HLXBPHJCXFTXQM-IBGZPJMESA-N 421.972 5.197 0 50 HKAA O=C(c1ccco1)N(Cc1ccc(OCc2cccc(F)c2)cc1)Cc1ccccn1 15005812 HFJJFZXKYXALNZ-UHFFFAOYSA-N 416.452 5.235 0 50 HKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 100708356 JMTPYWJPKBCFEH-URXFXBBRSA-N 402.881 5.401 0 50 HKAA Cc1cc(C)c(C(=O)[C@H](O)[C@H](c2ccccc2)c2c(C)c(C)cc(C)c2C)c(C)c1 100820216 HVHLUFAYNCBUBY-IXCJQBJRSA-N 400.562 6.221 0 50 HKAA C[C@@H]1OCCN(C(=O)Nc2c(Oc3ccc(Cl)cc3)ccc3ncccc23)[C@H]1C 1875295982 DJIFRLQGABFKRY-GJZGRUSLSA-N 411.889 5.322 0 50 HKAA Cc1cc(C)c(NC(=O)CN[C@@H](C)c2c(Cl)ccc(F)c2Cl)c(Cl)c1 2325861345 NGODIXNBLJMMAM-NSHDSACASA-N 403.712 5.692 0 50 HKAA CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1 669456 QXBAVHFEBJFXBD-UHFFFAOYSA-N 419.264 5.376 0 50 HKAA Cc1ccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)cc1 954880 SSJVJVVQSHWUJE-UHFFFAOYSA-N 419.864 5.439 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(C(=O)O)cc2)cc1 1066582 JNIQPWWGQWIPLQ-UHFFFAOYSA-N 416.477 5.187 0 50 HKAA in-vitro CC(C)Oc1ccccc1-c1cc(C(=O)NC2CCCCCC2)c2ccccc2n1 2089008 NIAYJHJJSMRPAV-UHFFFAOYSA-N 402.538 6.142 0 50 HKAA Cc1cc(OC(=O)Nc2cc(Cl)cc(Cl)c2)c(Br)cc1Cl 2172517 YUMUYDUGLWVOFB-UHFFFAOYSA-N 409.494 6.329 0 50 HKAA CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)c1 2878904 DXTVMKBFVWVKHB-UHFFFAOYSA-N 420.852 5.200 0 50 HKAA CC(C)(C)C(=O)N(CCN(Cc1ccccc1)C(=O)C(C)(C)C)Cc1ccccc1 4820440 NJFBKSZMKUGTRP-UHFFFAOYSA-N 408.586 5.136 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 5063980 ZQZQEAGKGJDKOG-UHFFFAOYSA-N 420.940 6.693 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2cccs2)c(F)c1 12597534 ADRMXSCFYITHSJ-INIZCTEOSA-N 407.514 5.599 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cc(C)c(C)o3)CC2)c1 12835336 VUDAHCDFMIKFCA-UHFFFAOYSA-N 418.537 5.423 0 50 HKAA S=C(Nc1ccccc1Cl)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330846 FYSHHYIKWMBKTE-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c(F)c1F 37867313 HQVUZWOXVJALDB-UHFFFAOYSA-N 415.346 5.047 0 50 HKAA C[C@H](Oc1cccc(Br)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 934666 UYBMRFBWICHNEN-VIFPVBQESA-N 422.628 5.527 0 50 HKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2c1 1068265 LMIPCACFOZXYRX-UHFFFAOYSA-N 407.395 5.876 0 50 HKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)c1 1073938 JGALFUVOWSGBIV-UHFFFAOYSA-N 416.868 5.161 0 50 HKAA COC(=O)c1ccc(COc2ccc3c(=O)c(Oc4ccccc4)c(C)oc3c2)cc1 1108018 IYGXKRPMGVTNBW-UHFFFAOYSA-N 416.429 5.259 0 50 HKAA biogenic NC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCCCCC2 1200819 CDDSZJURVQWOCJ-UHFFFAOYSA-N 412.342 5.457 0 50 HKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)c1 1207301 WFQSPLAFTNVYLM-UHFFFAOYSA-N 416.477 5.853 0 50 HKAA O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 2061817 ZZGCAIWUJJVHMR-UHFFFAOYSA-N 414.892 5.927 0 50 HKAA CC(C)Cc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 2383617 AEEJVSBJDWVVJY-BQYQJAHWSA-N 415.377 6.575 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2C)c(C)c1 2871433 WAVFLYFKTDIRGT-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA CC(C)CC[C@@H](O)[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 4096816 RZPAXNJLEKLXNO-GFKLAVDKSA-N 402.663 6.360 0 50 HKAA endogenous,in-man Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 4309642 MSRGQTMOJFCWBQ-HXUWFJFHSA-N 411.343 5.961 0 50 HKAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(Cc2cccc(Cl)c2)C1 11937723 JWJXQLGROHUBJY-LJQANCHMSA-N 421.928 5.378 0 50 HKAA Cc1cccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2cc(C)nn2C)C2CC2)c1 12126075 SYSAEZCHTSLQEM-UHFFFAOYSA-N 424.548 5.365 0 50 HKAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(C)c2)c(C)n1 14949570 VEYZBQSIESEIBE-AREMUKBSSA-N 414.553 5.157 0 50 HKAA Cc1ccc2c(C)c(C(=O)N3CCC([C@@H](O)CCc4ccccc4)CC3)oc2c1C 15078914 BZNZYEMHRVSDGS-QHCPKHFHSA-N 405.538 5.204 0 50 HKAA CCn1c(CC2CCCCC2)nnc1SCc1csc(-c2cccc(C)c2)n1 17089369 ATXQRERCGSKPGY-UHFFFAOYSA-N 412.628 6.145 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)cc1 19537093 KDHGMXXWJSRKMV-IBGZPJMESA-N 417.509 5.570 0 50 HKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(=O)[nH]c(=S)n(C3CCCC3)c2n1 20603389 LQUNCGSAOLYIMF-UHFFFAOYSA-N 421.444 5.264 0 50 HKAA CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1 205861291 HHCBMISMPSAZBF-UHFFFAOYSA-N 424.524 5.047 0 50 HKAA in-vitro CC[C@@H]1c2ccsc2CCN1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 222027911 RMAJSTWKVSYGHK-DKLHHVSNSA-N 422.432 5.708 0 50 HKAA Cc1cc(=NC(=O)N[C@H](C)c2ccc(Cl)c3ccccc23)[nH]n1Cc1ccccc1 1875337279 VOSFFVQVXJDNLK-QGZVFWFLSA-N 418.928 5.351 0 50 HKAA CN(Cn1c(=S)n(CN(C)C2CCCCC2)c2ccccc21)C1CCCCC1 711049 KVLJWNBJNYIMGD-UHFFFAOYSA-N 400.636 5.616 0 50 HKAA Cc1ccccc1NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1 754711 FABSSSBWENSETE-RPWUZVMVSA-N 410.517 5.881 0 50 HKAA O=C(CN1CCCCC1)Nc1c2c(nc3ccccc13)N(c1cccc(Cl)c1)CC2 758227 HSQNBRBEESPQOF-UHFFFAOYSA-N 420.944 5.007 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2c(-c3ccccn3)cccc12 1096656 AHHNYAXKJXNKOL-UHFFFAOYSA-N 420.468 5.562 0 50 HKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1Cc1ccco1 1192169 YYVYQYJYIYDFEU-HSZRJFAPSA-N 419.481 5.046 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 2131950 UBRFWANVPIVIPK-SSDOTTSWSA-N 413.515 6.360 0 50 HKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1cccc2ccccc12 2271669 IORWMPBAYOYDKP-UHFFFAOYSA-N 419.596 7.255 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCCc1ccccc1 2840850 IGCGOECORFEZKC-UHFFFAOYSA-N 414.530 5.460 0 50 HKAA COc1cccc(CCC(=O)Nc2ccc(Br)cc2Cl)c1Cl 4542837 FMNCDAZBZRINBD-UHFFFAOYSA-N 403.103 5.336 0 50 HKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 4863198 CMYKWSFOAGVCNX-AZGAKELHSA-N 410.904 6.736 0 50 HKAA CN1C(=O)c2ccccc2Sc2ccc(NC(=O)NCc3cccc(Cl)c3)cc21 8587713 UAIFHNYLZDKZEO-UHFFFAOYSA-N 423.925 5.403 0 50 HKAA CCOC(=O)c1sc(NC(=O)c2sc3cccc(Cl)c3c2Cl)nc1C 8914454 WMFMXXWWUKSPKH-UHFFFAOYSA-N 415.323 5.402 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 13751036 XSGYHOUEGCHLDK-FYYLOGMGSA-N 419.322 6.000 0 50 HKAA O=C(C1CCCCC1)N(Cc1cccc(OCc2ccsc2)c1)C[C@H]1CCCO1 14966861 YXFLIDCNSVBSTJ-HSZRJFAPSA-N 413.583 5.415 0 50 HKAA Cn1c(-c2ccc(Cl)cc2)c([C@@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334163453 SMLVUDRGJVLNQM-QHCPKHFHSA-N 414.936 6.362 0 50 HKAA Cc1sc2nc(SCCOc3ccc(Oc4ccccc4)cc3)nc(N)c2c1C 2325842751 HJFVLPQVTALWAC-UHFFFAOYSA-N 423.563 5.854 0 50 HKAA CC[C@H](Cc1ccc(F)cc1)NC(=O)CN(C)[C@H](c1ccccc1)c1ccc(F)cc1 2332239315 GRMGHOIVUIFQQS-AOYPEHQESA-N 422.519 5.124 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C)C2 1081632 QNVSIDXJERXLEK-HNNXBMFYSA-N 404.535 5.686 0 50 HKAA O=C(CSCc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccccc1 1133473 XBRGCQMJTZZKPP-UHFFFAOYSA-N 424.953 5.142 0 50 HKAA COc1ccc2nc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)sc2c1 1181786 IHHBEUNSZFMQGP-FQEVSTJZSA-N 406.532 5.777 0 50 HKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1 2079490 HTBCXGDWKRFYCE-IBGZPJMESA-N 409.485 5.947 0 50 HKAA Cc1ccccc1-c1cc(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2n1 2738475 DSTFSJYOFKBIHJ-UHFFFAOYSA-N 406.407 6.481 0 50 HKAA Cc1ccc(OCc2ccccc2C)c(/C=C2/N=C(c3ccc(F)cc3)OC2=O)c1 2822854 HFZOFGNDDCZEBT-HYARGMPZSA-N 401.437 5.366 0 50 HKAA COc1cc(C=O)ccc1OCCCCOc1ccc(Cl)cc1Br 2991403 DBNRRLVSKPOJRM-UHFFFAOYSA-N 413.695 5.162 0 50 HKAA O=C(Nc1ccc(Cl)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360218 QPBPKHCZIITJND-UHFFFAOYSA-N 423.299 5.818 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1 17090866 PWNUVSMWVJUTQX-UHFFFAOYSA-N 416.711 5.136 0 50 HKAA COc1cccc(C2=NN3[C@H](c4ccccc4OC)Oc4ccc(Cl)cc4[C@H]3C2)c1 248247036 MUHKSDVPTPALKA-QPPBQGQZSA-N 420.896 5.600 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257349998 TZMNZSROTXXMLX-WXJNLCFSSA-N 400.691 7.635 0 50 HKAA COc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@@H](Cc1ccccc1)O2 1772768983 RVXDJSOXKFKIKD-IHOKFDBFSA-N 420.489 6.238 0 50 HKAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccc(Cl)cc1 687369 SPQXGNPOGCJSSK-UHFFFAOYSA-N 418.975 5.071 0 50 HKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 812057 ZYKQBNRNMSLPIL-UHFFFAOYSA-N 412.445 5.460 0 50 HKAA O=C(NC(=S)Nc1ccc(F)cc1F)c1cccc2c(Br)cccc12 1070989 RKXSVWFKSHXQNU-UHFFFAOYSA-N 421.266 5.007 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1 1178233 XFMZPSUVXFIHOB-UHFFFAOYSA-N 411.461 5.003 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)cc1 2079486 NNBIDVVJKDVXBG-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(COc2ccc3c(c2)CCC3)o1 2760934 QXQUXVGVIXCBTI-UHFFFAOYSA-N 401.384 5.618 0 50 HKAA O=C(Sc1cccc2c(SC(=O)c3ccccc3)cccc12)c1ccccc1 2836077 OZBKGBQMWHBAFZ-UHFFFAOYSA-N 400.524 6.705 0 50 HKAA Cc1ccsc1C(=O)NCCCCCCCCCNC(=O)c1sccc1C 4652601 FEPFJSAMDRZSTF-UHFFFAOYSA-N 406.617 5.317 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2)c1 4893139 QTVYYJSLPKBNMK-ODAXIHTASA-N 410.517 5.479 0 50 HKAA COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1OC 6248768 HLZUBVKOJKBIIE-GBXCKJPGSA-N 404.441 5.085 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2cc3ccccc3oc2=O)c1 10128819 WBKJXSVNRDJSAF-UHFFFAOYSA-N 421.905 5.844 0 50 HKAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@@H](C(=O)c2cccc(Cl)c2)C1 12057092 QQUPVOIGONKXTM-CQSZACIVSA-N 407.297 5.129 0 50 HKAA Cc1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc(C)c1O 12317933 AEAQQIQRABLZAX-UHFFFAOYSA-N 407.602 5.061 0 50 HKAA O=C(NC[C@@H]1CCCN(Cc2cccc3c2sc2ccccc23)C1)c1ccco1 14966504 YDFYGRYHQSNITC-KRWDZBQOSA-N 404.535 5.290 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 17265254 MQEQQQJLFSWUCV-GGAORHGYSA-N 419.322 6.000 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 19912368 NHNZGYINCDQNTE-GGAORHGYSA-N 421.338 6.272 0 50 HKAA COc1cc(OC)c(CN2CCC3(C=Cc4ccccc43)CC2)cc1Br 23279632 PZFOQIXHAKGCRQ-UHFFFAOYSA-N 414.343 5.027 0 50 HKAA Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 141271286 BLKKWMCDZNDYEQ-UHFFFAOYSA-N 422.713 6.289 0 50 HKAA C[C@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccccc1Cl 226772702 AUUQKOXRZJMNTM-XMMPIXPASA-N 421.880 5.179 0 50 HKAA CCS(=O)(=O)Nc1ccccc1-c1cc(-c2ccccc2)c2ccc(C)cc2n1 253392695 UJEVFQZQQBENDH-UHFFFAOYSA-N 402.519 5.639 0 50 HKAA c1ccc(Oc2ccc(OCCN3C[C@H]4CCCCN4c4ccccc43)cc2)cc1 1875361427 RZNWWPYGHMMDSM-OAQYLSRUSA-N 400.522 5.737 0 50 HKAA Brc1ccc2[nH]cc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c2c1 823037 OLLZOAQYIWWSFA-UHFFFAOYSA-N 414.306 6.655 0 50 HKAA COc1cccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c1 952962 BMPBSOKSANODII-UHFFFAOYSA-N 407.520 5.098 0 50 HKAA O=C(Cc1cccc2ccccc12)Nc1ccc(COCC(F)(F)C(F)F)cc1 1140735 VIUUTVZIBZUHMA-UHFFFAOYSA-N 405.391 5.438 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1 1176399 YZXITLNWFHKIOY-UHFFFAOYSA-N 416.506 5.140 0 50 HKAA c1ccc(OCc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 1833578 PGEQNMYPOLYINM-UHFFFAOYSA-N 418.456 5.784 0 50 HKAA CC(C)Oc1ccc(CNCC[C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1 2137155 NPVDXABGLDGIQZ-DEOSSOPVSA-N 417.549 5.709 0 50 HKAA biogenic O=P(NCc1ccccc1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2593742 RVXTUISTDBGJHX-UHFFFAOYSA-N 408.221 6.349 0 50 HKAA Cc1ccc2cccc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)c2n1 2978366 APZASNNDRWJWQM-UHFFFAOYSA-N 402.686 5.271 0 50 HKAA CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12 2986758 CUESZVFPZMQTIK-UHFFFAOYSA-N 413.882 5.551 0 50 HKAA COc1cc2c(cc1NC(=O)CC(c1ccccc1)c1ccccc1)oc1ccccc12 4699995 GVGHDLQZQUFVIJ-UHFFFAOYSA-N 421.496 6.755 0 50 HKAA CC(C)c1ccccc1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C 5059731 WSQDDCDORASWHM-JOCHJYFZSA-N 421.541 5.366 0 50 HKAA biogenic O=C(O)C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(OC2CCCC2)cc1 12429074 DWLZXJFLPFGCOC-IBGZPJMESA-N 422.308 5.261 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(c3nc4ccccc4s3)C2)c(C)c1 12748032 SOMBTTWVWJVTIR-KRWDZBQOSA-N 409.555 5.249 0 50 HKAA COc1ccccc1[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@@H]1C 13686069 VXHVUKKYMOSWJM-AUTMPROSSA-N 401.550 5.612 0 50 HKAA CCCCN(C(=O)c1ccc(C(F)(F)F)cc1)c1nc(C)c(C(=O)OCC)s1 13961242 FTBIMFNSMHXYJS-UHFFFAOYSA-N 414.449 5.094 0 50 HKAA Clc1ccc2nc(Nc3ccc(Br)cc3)nc(-c3ccccc3)c2c1 17122991 DEBGMKHDBCKKGY-UHFFFAOYSA-N 410.702 6.456 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)cn1 20602977 OCFVIKSTWAJENO-UHFFFAOYSA-N 409.440 5.128 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccco3)C2=C1O 888088720 OANWWKMSIIVBFZ-JOCHJYFZSA-N 403.482 5.130 0 50 HKAA Cc1nc(-c2cc(Cl)ccc2Cl)sc1C(=O)N1C[C@@H](CO)c2ccccc21 2325776404 IIGLEUKTIJIEAO-LBPRGKRZSA-N 419.333 5.162 0 50 HKAA COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)cc1 974250 MOQARPJVUOXXJL-UHFFFAOYSA-N 414.383 5.219 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccc(COc2ccccc2Br)cc1 2105567 IISNLPADQYNOFW-UHFFFAOYSA-N 416.702 5.934 0 50 HKAA CCc1ccc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccc2)cc1 2869037 IKRRQCUBHJKPJF-JOCHJYFZSA-N 415.876 5.759 0 50 HKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 2951591 WZJQCBJFIKWGMD-UHFFFAOYSA-N 402.121 6.283 0 50 HKAA CCCNC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 2994752 SIVJWOOEWUHDIK-HNNXBMFYSA-N 416.562 5.430 0 50 HKAA Cc1ccc(NC(=O)CCc2c(C)nc3c(-c4ccccc4)c(C)nn3c2C)c(C)c1 4935741 SFBWZEBUGDYVKO-UHFFFAOYSA-N 412.537 5.510 0 50 HKAA C[C@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)C[C@H](C)O1 5048645 AEJAAUXZESWESW-KBPBESRZSA-N 415.320 5.458 0 50 HKAA CC(C)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 5498386 QHNQNUOKROZDAD-PKOBYXMFSA-N 405.723 5.628 0 50 HKAA COc1cccc([C@H]2CCCCN2Cc2nc(-c3ccc(OC)cc3OC)oc2C)c1 11934435 YWIGEJCLONLBBY-HSZRJFAPSA-N 422.525 5.403 0 50 HKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(Cc1cnn(C)c1)C(C)C 12198805 VOZYTTRGARXEDK-UHFFFAOYSA-N 400.526 5.461 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(OC)cc3)=NN12 13616533 BQKCJKCJYJBMRE-QUCCMNQESA-N 401.304 5.127 0 50 HKAA O=C(/C=C\c1ccc(OC(F)F)cc1)Nc1nc2ccccc2n1Cc1ccccc1 13640467 OPONBDCQLBHXOD-QINSGFPZSA-N 419.431 5.338 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C(=O)C2CCCC2)C1 15070658 OWHKFZMIAZLOBO-OAQYLSRUSA-N 415.537 5.202 0 50 HKAA COc1ccc(C2=CS/C(=C3/SC=C(c4ccc(OC)cc4)S3)S2)cc1 19877935 QRDDLELMRNRCSV-FMQUCBEESA-N 416.614 7.087 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)COc4ccc5ccccc5c4)ccc3O)nc2c1 22229284 HDUOIYGNGGOCBV-UHFFFAOYSA-N 424.456 5.680 0 50 HKAA 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 1857524386 WQLVFSAGQJTQCK-FIRKVUNCSA-N 414.630 5.714 0 50 HKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc([C@H]3CC3(F)F)cc2)c1 1875335599 XLUOUCSKIFKQLV-HXUWFJFHSA-N 412.867 6.014 0 50 HKAA COC(=O)c1cc(CC(=O)N[C@H](c2ccccc2)[C@H]2CCCc3ccccc32)cs1 2325860994 BNIBMEYQCXYJHB-XUZZJYLKSA-N 419.546 5.055 0 50 HKAA CCc1csc(CC2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)n1 2325875016 DGKSWTYUCLQXDS-UHFFFAOYSA-N 422.381 5.589 0 50 HKAA Cc1cccc(Oc2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)c1C 629870 FLQHVDNMQKXBLV-UHFFFAOYSA-N 422.278 5.659 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Oc3ccccc3)cc2)c(Br)c1 673699 XZSQAGHYBULFMA-UHFFFAOYSA-N 412.283 5.567 0 50 HKAA Cc1cc(C(F)(F)F)c2c(N)c(C(=O)c3ccc(Br)cc3)sc2n1 711287 UUEPLEXPZMVGMP-UHFFFAOYSA-N 415.234 5.199 0 50 HKAA CN(C(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)C1CCCCC1 728192 INDCEILCISRFBY-UHFFFAOYSA-N 410.521 5.468 0 50 HKAA Cc1oc2cc(OCc3ccc(F)cc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 942902 IDXIXWMSSZVCRV-UHFFFAOYSA-N 418.420 5.258 0 50 HKAA biogenic Cc1ccc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(Br)c1 2496873 GKRGXAGHCGBUCA-UHFFFAOYSA-N 422.628 5.447 0 50 HKAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1nnc(C2CCCCC2)s1 4423141 CYWIYBFKYORJIO-INIZCTEOSA-N 407.539 5.659 0 50 HKAA CCCCCN(C/C=C/CN(Cc1ccccc1)Cc1ccccc1)CCCCC 4773525 ZZFWNWTUNRJUQH-FOCLMDBBSA-N 406.658 6.927 0 50 HKAA O=C(CCC1CCCCC1)N1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 12242346 WQOKVYURNIVSAP-QHCPKHFHSA-N 409.574 5.412 0 50 HKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CN[C@H]2CCOC(C)(C)C2)cc1 12247629 KCCRZGWTJKVVSB-FQEVSTJZSA-N 422.594 5.680 0 50 HKAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4csc(C(C)=O)c4)C3)ccc2c1 12442208 AHHBCZYNLJEJGY-NRFANRHFSA-N 407.535 5.207 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3cc(C)ccc3n2)cc1 17087429 IUOFUGNPQIUEPJ-UHFFFAOYSA-N 406.529 6.366 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(C)c(C)c4)nc32)cc1 20603010 YEMRYQWZLBGBED-UHFFFAOYSA-N 419.475 6.528 0 50 HKAA O=c1[nH]c2cc(Cl)ccc2c(O)c1-c1cccc(Sc2ccc(Cl)cc2)c1 25782100 KPQTWTKDQCMIFX-UHFFFAOYSA-N 414.313 6.359 0 50 HKAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCCC2)cc1 32622145 UIGGLQZFAUZKDH-DEOSSOPVSA-N 417.553 5.169 0 50 HKAA O=C(Nc1ccccc1-c1cc(-c2ccccc2)c2cc(Cl)ccc2n1)c1ccco1 253433590 YYNNVPDPPUVBNL-UHFFFAOYSA-N 424.887 7.068 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@H]3c3ccccc3)n2)cc1 1857799126 ORVXPKZFHJOCJF-SFTDATJTSA-N 411.461 5.154 0 50 HKAA CC(C)Oc1cccc(/C=C/c2nc(-c3cc4c(nc3O)CC(C)(C)CC4)no2)c1 2325864053 FOZDIMSYMQSZLP-CMDGGOBGSA-N 405.498 5.310 0 50 HKAA O=C(Nc1ccccc1NC(=O)c1csc(C2CCCCC2)c1)c1ccncc1 2325869246 DYMMURGFPVFGDZ-UHFFFAOYSA-N 405.523 5.695 0 50 HKAA CO[C@@H]1CC(c2ccc[nH]2)=N[C@]12O[C@H](C)C[C@H]1CCCCCCCc3ccc([nH]3)[C@@H]12 2332925052 JPTGQNMDWMSVSF-KRCBTXFRSA-N 409.574 5.352 0 50 HKAA CCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 1761263 FWAKBTOSPQMBMW-UHFFFAOYSA-N 401.466 5.629 0 50 HKAA Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)c(C)o1 2769666 LIQXTKLSQGHCGV-UHFFFAOYSA-N 415.486 5.890 0 50 HKAA Cc1ccccc1CN1C(=O)[C@](O)(c2c(C)[nH]c3ccccc23)c2cc(Cl)ccc21 2841138 DAJNXNYVHCJMNH-RUZDIDTESA-N 416.908 5.221 0 50 HKAA COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c(Cl)c1Cl 2857288 KQKNIHRFCIECQZ-UHFFFAOYSA-N 401.098 5.110 0 50 HKAA COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1c1ccc(Br)cc1 4012747 FGPXTDUXBVIMKZ-NRFANRHFSA-N 407.311 5.813 0 50 HKAA Cc1ccc(-n2c(/C=C/c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1 4872579 LZDWDYZTOXLFKC-UKTHLTGXSA-N 407.300 6.171 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1cc(C)c(Cl)c(C)c1 8606780 BOFFRADARALFPT-UHFFFAOYSA-N 421.884 5.486 0 50 HKAA C[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CC[C@@H](CF)C1 219520674 XAPRJWSDBYEXAB-GOTSBHOMSA-N 403.541 5.675 0 50 HKAA Cc1nc(CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)c2ccc(F)cc2)cs1 225538216 OYYXAINZSUZWRQ-UHFFFAOYSA-N 413.905 5.501 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)C4=CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443686 QCVKYDNFSXDPSW-OJGSNWGBSA-N 414.630 5.714 0 50 HKAA CSc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(SC)cc3)cc2)cc1 642703 BINFYOWIWVFNTH-UHFFFAOYSA-N 408.548 5.635 0 50 HKAA CCOC(=O)Nc1cccc(NC(=O)CC2c3ccccc3Oc3ccccc32)c1 1060615 FBDKWLLNTUDAGT-UHFFFAOYSA-N 402.450 5.521 0 50 HKAA Cc1cc(-c2ccc(NC(=O)c3cccnc3)c(C)c2)ccc1NC(=O)c1cccnc1 1214905 GBOQIVVTDJBANC-UHFFFAOYSA-N 422.488 5.265 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccccc3C)cc12 1797674 RSYGDMBFJBRXSO-UHFFFAOYSA-N 400.430 5.804 0 50 HKAA biogenic Cc1ccc(-c2nc(NC(=O)/C(=C/c3ccccc3)c3ccccc3)sc2C)cc1C 2744170 MKEGOOCBQDYGJD-JJIBRWJFSA-N 424.569 6.915 0 50 HKAA O=C(NC(=S)Nc1nc2ccccc2s1)c1ccc(OCc2ccccc2)cc1 2887354 TUBYSXRBXAFVOQ-UHFFFAOYSA-N 419.531 5.002 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1Cl 2982306 BTGVHOFUCFFKPP-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@@H](c1ccccc1Cl)C2 4912711 FJJUJVXWUKFLKW-INIZCTEOSA-N 407.897 5.348 0 50 HKAA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CSc1ccccn1 11667934 JCMPOSWEORWQLS-VWLOTQADSA-N 413.546 5.138 0 50 HKAA CSc1ccccc1C(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C 11818248 LMCFPRXDQRAFJF-MRXNPFEDSA-N 401.535 5.547 0 50 HKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccs3)nc21 20602933 AUMVXUNNDDPJEK-UHFFFAOYSA-N 417.462 5.118 0 50 HKAA O=C(O)c1c2c(nc3c(Cl)cc(Cl)cc13)/C(=C/c1ccc(Cl)cc1)CC2 71769319 BQYWSBGTBZBNPS-YRNVUSSQSA-N 404.680 6.380 0 50 HKAA C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915767 PBSOPSDEYNTFAZ-ULCLHEGSSA-N 404.591 5.688 0 50 HKAA O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCCCCC1 1073949 URQACYGVJULTFX-UHFFFAOYSA-N 409.327 5.681 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(F)cc2)cc1 1165435 IBVRCYZAVOEVOS-UHFFFAOYSA-N 424.526 5.174 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(C)c3)nc3ccccc3c2=O)cc1 2508614 OGGCGDUMHMQQRE-UHFFFAOYSA-N 402.519 5.385 0 50 HKAA Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccc(F)cc4)o3)cc2)n1 2744086 FHLXGQSUYXBEKG-UHFFFAOYSA-N 419.456 5.112 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1ccccc1Cl 2982950 ZMERPXVPBTWWSR-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)Nc1ccccc1Cl 4542698 KONUQOATBTZMSM-UHFFFAOYSA-N 404.691 5.934 0 50 HKAA COc1cc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc(Cl)c1O 4593275 PJDNNKNPNDFRHU-UHFFFAOYSA-N 408.929 5.696 0 50 HKAA COc1cccc(NC(=O)CCC2CCN(Cc3ccc4cccc(F)c4n3)CC2)c1 12308191 MAFMQEPVSFJKLD-UHFFFAOYSA-N 421.516 5.013 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2cnc(-c3ccccc3)s2)C1)Nc1ccccc1F 12438842 TYZPNLREMGWWBJ-GOSISDBHSA-N 423.557 5.580 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2ccccc2OC(F)F)C1)Nc1ccccc1F 14954186 OAZHMMFEGYLJFE-INIZCTEOSA-N 406.448 5.058 0 50 HKAA CC[C@@H](C)c1ccc(OCCCOc2ccccc2/C=C2\SC(=N)NC2=O)cc1 23128375 NLSAHLKYAKCPBR-KQRQPNSISA-N 410.539 5.187 0 50 HKAA CCCC[C@H](CC)C(=O)OCCCCCOCCOC(=O)[C@H](CC)CCCC 71769657 UZLAKHWAAOIQOC-LEWJYISDSA-N 400.600 5.693 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](C1CCCCC1)O2 100706861 VPCLSNRAGIGHQA-PXNSSMCTSA-N 417.372 5.961 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357192 MORIJPBWWVLFCE-IDDPMXQOSA-N 400.691 7.779 0 50 HKAA C[C@@H](CCOC(=O)C1CCC(C(=O)OCC[C@H](C)CC(C)(C)C)CC1)CC(C)(C)C 263618898 WAZDXGJKJAFKFP-PHZLKFDYSA-N 424.666 6.804 0 50 HKAA in-vitro CC(C)CN(C(=O)[C@@H](CC(F)(F)F)c1cccc(F)c1)c1ccccc1Cl 2325817753 SXUACCYGZZABOM-INIZCTEOSA-N 401.831 6.204 0 50 HKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)Nc1cccc(Cl)c1 673547 NULCITSZHBDKSW-UHFFFAOYSA-N 423.731 6.152 0 50 HKAA COc1ccc(OC)c(NC(=O)Cn2cc(C(=O)C3CCCCC3)c3ccccc32)c1 1063786 BEZZFHQMKXWHRC-UHFFFAOYSA-N 420.509 5.060 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 1165306 ZNQFSTWPRQJDGL-INIZCTEOSA-N 406.869 5.124 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 1207235 HMWNRPZVODUPEJ-UHFFFAOYSA-N 416.477 5.690 0 50 HKAA CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1 2816182 VCCOIOONHMKFKS-IOXNAGQWSA-N 423.512 5.046 0 50 HKAA Cc1ccc(-c2csc3ncnc(SCC(=O)NCc4ccccc4)c23)cc1 2838663 IJOMAUPXQMSKDU-UHFFFAOYSA-N 405.548 5.075 0 50 HKAA CCc1nn(-c2ccccc2)c2nc(-c3ccccc3)c3cc(OC)c(OC)cc3c12 2878774 LBHNSFHFQGBYSK-UHFFFAOYSA-N 409.489 5.820 0 50 HKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 4189244 KYHJJIBXAUYJAB-HXUWFJFHSA-N 405.523 6.366 0 50 HKAA Cc1c(O)cc2c(c1C)O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 4284471 QUEDXNHFTDJVIY-DQCZWYHMSA-N 416.690 8.532 0 50 HKAA endogenous,world CCCCCC[C@H](C(=O)c1cccs1)[C@@H](CCCCCC)C(=O)c1cccs1 6756391 FZVBIEXHBMNTNY-BGYRXZFFSA-N 418.668 8.048 0 50 HKAA O=C(C[C@H](c1ccccc1)[C@@H](c1ccccc1)n1nnc2ccccc21)c1ccccc1 6829628 CWSWTONHTCZFOJ-UFHPHHKVSA-N 417.512 6.078 0 50 HKAA COc1ccccc1NC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 15064945 UBNZFCFQVFPFTF-JOCHJYFZSA-N 414.505 5.489 0 50 HKAA Brc1cc2c(cc1Br)C1c3ccccc3C2c2ccccc21 71782741 QFESQSDROMKWED-UHFFFAOYSA-N 412.124 6.199 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257349516 OPSNLRNZVIABPI-KYNPQDLTSA-N 402.663 6.792 0 50 HKAA COc1ccc([C@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409413802 JFAZRGBABGYESZ-JOCHJYFZSA-N 415.493 5.081 0 50 HKAA O=C(N1CCC[C@H]1c1nccc(Cl)c1F)C1(c2ccc(Cl)cc2)CCCCC1 1875346563 HKSNXLQXXXKONW-SFHVURJKSA-N 421.343 6.093 0 50 HKAA CC(C)OC(=O)c1c(NC(=O)c2cccc(OC(F)F)c2)sc2c1CCCC2 652649 DWTCTCWAXCFMNP-UHFFFAOYSA-N 409.454 5.046 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CC[C@](C)(C(=O)O)C4(C)C)cc3)sc2c1 705196 KMRYYYNQJSCGDY-BXKMTCNYSA-N 422.550 5.737 0 50 HKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C)c(-c2ccccc2)c1C(N)=O 1053857 QZLKGNBQVGKZNP-UHFFFAOYSA-N 417.490 5.038 0 50 HKAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(COc2cc(Cl)ccc2Cl)o1 1083438 WIYOVWSPHDWJLS-UHFFFAOYSA-N 406.221 5.146 0 50 HKAA CCc1ccccc1N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 1119811 UVBIVGWEENCNPY-UHFFFAOYSA-N 422.278 5.604 0 50 HKAA CCCc1oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2c1C(=O)OCC 1146059 QEUUAQXJEFOELM-UHFFFAOYSA-N 421.902 5.016 0 50 HKAA Cc1ccnc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)c1 1200452 LWHMYBBUXICUSX-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA Clc1ccc(COc2ccc3ccccc3c2CNCc2cccnc2)c(Cl)c1 2845496 XWGVLJGJMAMXJF-UHFFFAOYSA-N 423.343 6.410 0 50 HKAA O=C(Nc1ccc(-c2ccccc2)cc1)c1cc2cc(Br)ccc2oc1=O 2878909 LYNKGPUVCBKJIB-UHFFFAOYSA-N 420.262 5.475 0 50 HKAA CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 6123948 IJPFMXHCMWJHRK-ILBGXUMGSA-N 412.489 5.278 0 50 HKAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 17087769 MDEIQOJLELEDEK-YBOAYWMSSA-N 407.554 5.879 0 50 HKAA Cc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19800183 AEMFYVXGYKPGDM-UHFFFAOYSA-N 401.579 5.099 0 50 HKAA OC(c1ccccc1)(c1ccc(Br)cc1)c1ccc(Br)cc1 19908377 BJYKHAGIXIUWBX-UHFFFAOYSA-N 418.128 5.496 0 50 HKAA O=C(c1ccc(OC2CCN(Cc3cc4ccccc4s3)CC2)cc1)N1CCCC1 55361100 GSRVXPWDXCLUGJ-UHFFFAOYSA-N 420.578 5.181 0 50 HKAA OCc1cccc(CNCc2ccc3c(c2)c2ccccc2n3Cc2ccccc2)c1 2325853625 WZOMEYFGOGWFPH-UHFFFAOYSA-N 406.529 5.625 0 50 HKAA O=C(Nc1cccc2ccccc12)Oc1ccc(Br)cc1Br 641635 TZLZWCGJPUXLRM-UHFFFAOYSA-N 421.088 5.976 0 50 HKAA O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccco1 644988 VYBPPDJEKMQYHZ-HNNXBMFYSA-N 401.285 5.095 0 50 HKAA COC(=O)c1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)c(Cl)c2)cc1 707364 JIWZGOTUDOGKGI-HXUWFJFHSA-N 410.832 5.037 0 50 HKAA O=C(NCc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 1111964 LSYTXZQKSSBRCL-UHFFFAOYSA-N 408.288 5.534 0 50 HKAA O=C(COc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)OC1CCCCC1 1770845 KHPSRUZQWUFVDH-UHFFFAOYSA-N 412.869 5.368 0 50 HKAA biogenic Cc1cc2c(o1)-c1c(oc3ccc(Br)cc13)CC[C@@]2(C)c1ccccc1 2144996 BUAAQHLVLQKLNS-QHCPKHFHSA-N 407.307 7.016 0 50 HKAA biogenic CCC(C)(C)c1ccc(OCCCCNC(=O)Cc2ccccc2)c(C(C)(C)CC)c1 4652548 FXHWTKIDXRNOFM-UHFFFAOYSA-N 423.641 6.580 0 50 HKAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1 4910730 JHMXHKWFBVUQID-SFHVURJKSA-N 409.526 5.514 0 50 HKAA Nc1c(C(=O)Nc2ccccn2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 6190397 ZVBBIKBENJXBOA-UHFFFAOYSA-N 414.412 5.212 0 50 HKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 8989910 DVZIBGZDLHFZNK-UHFFFAOYSA-N 420.921 5.323 0 50 HKAA C[C@@H](CCN1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1)c1ccccc1 11754194 ADKMKAQCGUIETH-IBGZPJMESA-N 419.594 5.654 0 50 HKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12302149 QTXLYNFEIDAKRU-QHCPKHFHSA-N 408.908 5.325 0 50 HKAA c1ccc(CO[C@H](c2ccccc2)c2nc3ccccc3n2Cc2ccccc2)cc1 12376627 NLMHLSPUKKDDNP-HHHXNRCGSA-N 404.513 6.391 0 50 HKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(OC)c(C)c1C 15063377 JKPZQWYEPRIOMT-SANMLTNESA-N 414.553 5.157 0 50 HKAA CCc1ccccc1NC(=O)N1CCC[C@@H](C(=O)c2ccc3cc(OC)ccc3c2)C1 15064681 QRQASOXVJHHCFR-JOCHJYFZSA-N 416.521 5.538 0 50 HKAA FC(F)(F)c1cccc(-c2cncnc2C2CCN(C[C@H]3CC=CCC3)CC2)c1 15068903 DUSKONTUZXPVGY-KRWDZBQOSA-N 401.476 5.698 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cc(C)ccc1C)CC2 19732585 KVDLACVFYYGXHT-SANMLTNESA-N 421.968 6.122 0 50 HKAA CCOc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 25582581 WWXYZRFIJIPQOJ-XUZZJYLKSA-N 422.887 6.120 0 50 HKAA Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1 40379749 KYWWJENKIMRJBI-UHFFFAOYSA-N 422.784 6.702 0 50 HKAA in-man CCCCCC[C@H](Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O 40865720 HVJBWTVMRIOTEL-INIZCTEOSA-N 407.967 6.006 0 50 HKAA in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913985 HONOKMUVEQPOAM-GLUAJHGWSA-N 412.614 6.256 0 50 HKAA biogenic CCCC[Sn](CCCC)(CCCC)c1ccc(Cl)cn1 169822253 MHSMAFNXVWZVOC-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA C[C@@](NC(=O)OCC1c2ccccc2-c2ccccc21)(C(=O)O)c1ccccc1Cl 226772700 AUUQKOXRZJMNTM-DEOSSOPVSA-N 421.880 5.179 0 50 HKAA CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498813 PATZWJFBWJISFP-QOHZVEKQSA-N 402.619 5.126 0 50 HKAA biogenic C[C@H]1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(N)=O)C1 669071 UHKCDEUGWLHCAH-VIFPVBQESA-N 404.944 5.092 0 50 HKAA CCN(CC)C(=S)NC(=O)c1cc(-c2cccc(OC(C)C)c2)nc2ccccc12 1003188 QGJCOGICKKLPIS-UHFFFAOYSA-N 421.566 5.046 0 50 HKAA O=S(=O)(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1 1066580 AOZLXUGICVBUAE-UHFFFAOYSA-N 400.912 5.418 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccccc2)C1 1212087 ZLBHZWOGYMLTSS-HNNXBMFYSA-N 422.525 5.194 0 50 HKAA Cc1nn(C(=O)c2ccc(Cl)cc2Cl)c(C)c1Sc1ccc(Cl)cc1 1799303 FTXKLICJLPNYDJ-UHFFFAOYSA-N 411.741 6.300 0 50 HKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2 1940182 FVAMKJRYZXJPLM-UHFFFAOYSA-N 419.546 5.574 0 50 HKAA C[C@H](Sc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 2721820 ONKXMZIMGRLRMW-HNNXBMFYSA-N 411.504 5.621 0 50 HKAA CCCCCCOc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 4007601 QUEIFTINCFCXNF-UHFFFAOYSA-N 420.519 5.987 0 50 HKAA CC[C@@]1(C)C[C@@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1 4814895 DRZWIKQELHNHHQ-DQEYMECFSA-N 415.549 5.240 0 50 HKAA COc1cc(-c2nc3ccccc3s2)cc(Cl)c1OCC(=O)c1ccccc1 4825929 DECNZDJHAPVNPF-UHFFFAOYSA-N 409.894 5.887 0 50 HKAA Cc1ccc(CCNC(=O)CCc2cn(Cc3ccccc3C)c3ccccc23)cc1 6858301 OPCRRZLVSURGAR-UHFFFAOYSA-N 410.561 5.598 0 50 HKAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1cccc(C(F)(F)F)c1)C2 12279216 GDVIQUZRKKAACA-UHFFFAOYSA-N 405.441 5.534 0 50 HKAA CCN(Cc1ccc(C2CCCC2)s1)CC1CCN(C2CCN(C)CC2)CC1 12718543 IQZVUJVERHLCQF-UHFFFAOYSA-N 403.680 5.034 0 50 HKAA Cc1ncc(C(=O)N(Cc2ccccc2)Cc2scnc2C)c(-c2ccccc2)n1 952972902 WYIQEBOIUVTVFN-UHFFFAOYSA-N 414.534 5.060 0 50 HKAA O=C(Nc1ccc(Br)c(Br)c1)Nc1cc(F)ccc1F 641855 COSDLHWMFNBWGL-UHFFFAOYSA-N 406.024 5.134 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 1157637 BBEHGZMFQBWGQG-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)c1 1185286 ZZJRQVPNWUEYFN-UHFFFAOYSA-N 420.921 6.368 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccccc1 1839247 QWSBBMLWISUIND-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl 2678312 XFFXQXLEIKZMEY-HNNXBMFYSA-N 424.825 5.064 0 50 HKAA Brc1ccccc1OCCOCCn1c2ccccc2c2ccccc21 2992036 CKNNQCVAOKRBSH-UHFFFAOYSA-N 410.311 5.653 0 50 HKAA C[C@H](CO)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 4097085 FYHRJWMENCALJY-VICXTREFSA-N 402.663 6.361 0 50 HKAA biogenic,in-vitro CC(C)(C)c1cc(O)cc(C(C)(C)C)c1-c1c(C(C)(C)C)cc(O)cc1C(C)(C)C 5355213 LYQIPMLFCQTVQK-UHFFFAOYSA-N 410.642 7.955 0 50 HKAA O=C(c1ccccc1)c1ccc2[nH]c(-c3ccc(NC(=O)c4ccco4)cc3)nc2c1 5595978 NZBBKFIFKQFMJT-UHFFFAOYSA-N 407.429 5.306 0 50 HKAA CC(C)(C)CC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12002966 LQUGDLXTKRHBOJ-FQEVSTJZSA-N 417.553 5.448 0 50 HKAA CC1(C)[C@H]2CC=C(CN3CCC(C(=O)Nc4cccc(-c5cscn5)c4)CC3)[C@@H]1C2 12055534 XBESVSSIHASPPQ-UNMCSNQZSA-N 421.610 5.453 0 50 HKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c1 25582331 LELGUUHIWYEYTA-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA O=C(O)c1ccccc1Sc1cccc(OCc2ccc3cc(Cl)ccc3n2)c1 45068925 IJTXSPDIILLCBV-UHFFFAOYSA-N 421.905 6.317 0 50 HKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257357622 PBSOPSDEYNTFAZ-PAQMVLMSSA-N 404.591 5.688 0 50 HKAA O=[P@](Cc1ccccc1)(c1ccccc1)N(Cc1cccs1)C[C@H]1CCCO1 263621523 NMXUPUYCUFRXLZ-JIPXPUAJSA-N 411.507 5.533 0 50 HKAA CCOC(=O)c1c(NC(=O)CC(C)(C)CC(F)(F)F)sc2c1CC[C@H](C)C2 1875357853 ZAESMFRHIGMKPB-NSHDSACASA-N 405.482 5.357 0 50 HKAA C[C@H](Oc1cccc(Cl)c1)c1nnc(N2CCC[C@H]2c2cc(F)cc(F)c2)n1C 2325839945 KAZCZDWDGIETPZ-DJJJIMSYSA-N 418.875 5.228 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Oc2ccccc2)cc1 1096044 VZKUSERDRDEDDZ-UHFFFAOYSA-N 404.853 6.348 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)c(C)c1 1153084 KPBRJMVUSVAIQC-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Nc1ccco1)c1scc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1 1299346 BQZDHQGUJAWMLZ-UHFFFAOYSA-N 422.893 6.166 0 50 HKAA Clc1ccc([C@H]2C[C@@H](c3cccc(Br)c3)n3ncnc3N2)c(Cl)c1 2843027 BCWZFCJJGKXIJW-CVEARBPZSA-N 424.129 5.494 0 50 HKAA CCc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@H](c1cccc(Br)c1)N2 2845595 JLVCFKNRVBTBGM-VQTJNVASSA-N 402.332 5.809 0 50 HKAA Cc1cccc2c1CC[C@H](CN1CCC(c3c(Cl)cccc3Cl)CC1)C[C@@H]2O 3964905 OHRDCQFCAWLDBP-SBUREZEXSA-N 418.408 6.167 0 50 HKAA in-vivo O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccc(F)cc1 8424409 MVYVCIKGEFGAJD-OAQYLSRUSA-N 423.285 5.580 0 50 HKAA CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)s1 12092321 UXRAKDMQVCEGLA-QHCPKHFHSA-N 418.493 5.359 0 50 HKAA Cc1n[nH]c(C)c1[C@H](C)N(C)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 14960346 JLEYZHBPVZVBNX-HNNXBMFYSA-N 422.916 5.245 0 50 HKAA Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccc(Cl)cc1Cl 17089479 RZCULIOYWJHJBD-NWDGAFQWSA-N 413.326 5.255 0 50 HKAA CCc1ccc(C2=NN(C(C)=O)[C@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612512 OGTMPTGTICJTNM-FQEVSTJZSA-N 407.901 5.157 0 50 HKAA COc1ccc([C@@H](C)CC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1 476817480 HMTJKGWIJYDELJ-GAJHUEQPSA-N 421.516 5.472 0 50 HKAA COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 640652 CHUJBQOLWMAIEJ-UHFFFAOYSA-N 410.857 5.232 0 50 HKAA CCOc1ccc(C(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1 679899 CZARXXWJCJMICU-UHFFFAOYSA-N 403.301 5.224 0 50 HKAA CCc1ccc(NC(=O)CSc2nnc(-c3cccnc3)n2C2CCCCC2)cc1 1137674 SVIHVKJMBJFRKM-UHFFFAOYSA-N 421.570 5.139 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3C)nc2c1 1175511 SLMWAYXEHQSQEI-UHFFFAOYSA-N 421.547 5.608 0 50 HKAA CC(C)Oc1ccccc1[C@H]1CC(=O)Nc2c1cc(Br)c1ccccc21 1181996 DVPGAQJHTKYLGR-QGZVFWFLSA-N 410.311 5.864 0 50 HKAA Cc1cc2c(cc1C)-c1c(sn(-c3cccc(C(F)(F)F)c3)c1=S)C(C)(C)N2 2060872 GKQKDNZXMWDDAX-UHFFFAOYSA-N 420.525 7.232 0 50 HKAA O=C(Nc1ccccc1Oc1ccccc1)[C@@H](Sc1ccccc1)c1ccccc1 2086326 ZFRBQKXTOZHVDB-VWLOTQADSA-N 411.526 6.951 0 50 HKAA CCOc1ccc(OCc2ccc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)o2)cc1 2782170 KQFRGDBPJULMGL-INIZCTEOSA-N 409.457 5.378 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cc(C34CC5CC(CC(C5)C3)C4)ccc2C)c1 4257461 AKWRHSRKLDVKHD-UHFFFAOYSA-N 405.538 5.732 0 50 HKAA Fc1ccc(CNCc2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)cc1 4722156 ZIGKTWFXZGGXQP-UHFFFAOYSA-N 415.556 5.769 0 50 HKAA O=C(NCCC12CC3CC(CC(C3)C1)C2)c1nc(-c2ccc(C(F)(F)F)cc2)no1 4726652 LGRSDNGQQMXYOR-UHFFFAOYSA-N 419.447 5.092 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 4854057 VCSXMDDEIJBENF-XUZZJYLKSA-N 402.881 5.401 0 50 HKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2cccc(C(F)(F)F)c2)o1 6456861 REPVRMVNDDNXPF-UHFFFAOYSA-N 422.406 6.204 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC2CCCC2)c1OC 12439171 YGIYSCNXDWVZKC-VWLOTQADSA-N 418.537 5.240 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccsc3)C2=C1O 409415688 XZKCCPNJNBEUMS-NRFANRHFSA-N 419.550 5.599 0 50 HKAA Cc1ccc2c(c1)[C@@H](OC(=O)[C@@H]1CCO[C@@H]1c1cnn(-c3ccccc3F)c1)CCC2 1875343280 GZZQVNCQBWMSTI-VEXUSMLFSA-N 420.484 5.018 0 50 HKAA Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1cc2c(C(F)(F)F)cccc2s1 2325862580 ZRHYVUMFEHHTCH-UHFFFAOYSA-N 418.440 5.829 0 50 HKAA O=C(CSc1nc(-c2ccc(F)cc2)cc(=O)n1-c1ccccc1)c1ccccc1 637228 CKAIIMDNXNWHHL-UHFFFAOYSA-N 416.477 5.014 0 50 HKAA CCc1cc2c(=O)c(Oc3ccccc3F)c(C(F)(F)F)oc2cc1OC(C)=O 1143255 ZTSJIXUIMIFDQQ-UHFFFAOYSA-N 410.319 5.231 0 50 HKAA CC(=O)N(CC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2)Cc1ccccc1F 1158151 XJUMSEONBAMVST-JOCHJYFZSA-N 419.496 5.320 0 50 HKAA CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2cc1CC(=O)OC 1158916 MNMBFNHUWRLDAX-UHFFFAOYSA-N 424.346 5.021 0 50 HKAA COc1cc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(OC)cc1Cl 1179761 ZGVGKEAWKBQBJL-OAQYLSRUSA-N 413.926 5.829 0 50 HKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 1206452 BYCOCRNKDMYREK-UHFFFAOYSA-N 414.461 5.389 0 50 HKAA CC[C@H](OC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2079480 DTKNGSYXYKEWTM-SANMLTNESA-N 423.512 6.337 0 50 HKAA O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243681 ZFMHHKMOLFNMMV-DDVUFSRBSA-N 413.473 5.082 0 50 HKAA in-vitro O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Cl)cc1 2318761 URJXPJCILSYOLE-UHFFFAOYSA-N 408.354 5.111 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(C(C)(C)C)cc3)cc(C(F)(F)F)c12 2733768 WHZLHWFBFYAPGO-UHFFFAOYSA-N 409.455 6.712 0 50 HKAA O=C(CSc1nccc(-c2cc(Cl)cc(Cl)c2)n1)c1ccc(F)cc1F 2808313 JWBBMHMQPWFXIR-UHFFFAOYSA-N 411.260 5.704 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)c2cccc(COc3ccccc3)c2)c1 2832885 MBKTXXOUFKJPDQ-UHFFFAOYSA-N 402.494 5.647 0 50 HKAA c1ccc2c(CSc3nnc(COc4ccc5c(c4)CCCC5)o3)cccc2c1 2960644 XPNZIRPZVIGAMQ-UHFFFAOYSA-N 402.519 5.973 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2961354 AFCXSXLFOQWJNR-UHFFFAOYSA-N 411.910 5.671 0 50 HKAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 4980377 KCQBXTRGJHSTQQ-HNNXBMFYSA-N 416.409 5.477 0 50 HKAA CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 6659469 NUBYJKITOCLERU-MUUNZHRXSA-N 421.540 6.907 0 50 HKAA CCC[C@@H](NC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C)C12CC3CC(CC(C3)C1)C2 7262959 SDGKYZQPJQEYJZ-PIKUFOSFSA-N 411.512 5.273 0 50 HKAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4csc(C(C)=O)c4)C3)ccc2c1 12442206 AHHBCZYNLJEJGY-OAQYLSRUSA-N 407.535 5.207 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 36371518 NWQBDOPDVUJEGJ-WXXALINWSA-N 404.679 6.439 0 50 HKAA CC(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 38141550 PRAKJMSDJKAYCZ-XAZDILKDSA-N 422.826 11.084 0 50 HKAA biogenic,in-man COc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@@H]2[C@H](c3ccccc3)N12 230038741 IPKXJAZVJRQVSG-FKDZGSJQSA-N 419.322 5.385 0 50 HKAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](OC(=O)CC)[C@@]4(C)CC[C@H]32)C1 253500200 ZDDFOEZPFDWEQS-INUCVHHCSA-N 402.575 5.593 0 50 HKAA biogenic COc1ccc(CO[C@@H]2C(=O)[C@@]3(/C=C/Sc4ccccc4)CC[C@H]2C3(C)C)cc1 257359161 YUEGLDHXFLCQPJ-RFGNJOGQSA-N 408.563 5.892 0 50 HKAA O=C(c1cc(-c2ccc(F)cc2)on1)N(Cc1cccc2ccccc12)c1ccccn1 1857799112 OARNSQYYGJYCEA-UHFFFAOYSA-N 423.447 5.876 0 50 HKAA Cc1ccc2c(c1)[C@@H](OC(=O)[C@@H]1CCO[C@H]1c1cnn(-c3ccccc3F)c1)CCC2 1875343283 GZZQVNCQBWMSTI-YGOYIFOWSA-N 420.484 5.018 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 1059339 JTWPHVBXINDCLN-QHCPKHFHSA-N 402.519 5.416 0 50 HKAA biogenic Cc1c(OC(=O)c2cccs2)ccc2c(=O)c(-c3nc4ccccc4s3)coc12 1160316 MXVLRVNUWISVKQ-UHFFFAOYSA-N 419.483 5.659 0 50 HKAA biogenic O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(Cl)cc1Cl 1172510 OFTDTHMMHPNBPQ-UHFFFAOYSA-N 418.667 6.102 0 50 HKAA O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 1230687 VEDAHYCNIIPSFZ-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)ccc2cc1-c1ccccn1 1799152 FESTVHJRVLGZMZ-UHFFFAOYSA-N 419.305 5.130 0 50 HKAA aggregator,biogenic CCCCOc1ccc(-c2nn(C)c(C(F)(F)F)c2Oc2ccccc2)c(O)c1 2383675 OCEOTEGJXBINEX-UHFFFAOYSA-N 406.404 5.783 0 50 HKAA COc1ccccc1-n1sc2c(c1=S)-c1ccc(C)c3c1N(C(=O)C3=O)C2(C)C 2409206 PNVOWVWWSUKWQW-UHFFFAOYSA-N 422.531 5.030 0 50 HKAA Cc1cccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)c1 8934175 SQFDCFPXVXLPHK-OUKQBFOZSA-N 417.306 5.627 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(C)n2)cc1 11814937 AYYSTGDGCVULJV-RUZDIDTESA-N 411.505 5.058 0 50 HKAA O=C(Nc1ccc(I)cc1)c1ccc(-c2ccccc2Cl)o1 12042209 UDXISMPUNHLXBD-UHFFFAOYSA-N 423.637 5.457 0 50 HKAA COC(=O)c1c(NC(=S)N2c3ccccc3C[C@H]2C)sc(C)c1-c1ccccc1 17093254 FVPXMYUWBNVRED-CQSZACIVSA-N 422.575 5.658 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257348245 CSMNIQHGEOBTDX-AYFGBMBNSA-N 423.125 7.830 0 50 HKAA CC[C@H](/C=C/[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 1848443783 JZVFJDZBLUFKCA-IBQDWOFKSA-N 412.702 7.801 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@@H]3c3cccs3)n2)cc1 1857798493 JENHVJBPGGJDIZ-ZWKOTPCHSA-N 401.491 5.516 0 50 HKAA Cc1ccc(-c2nc3nc(-c4ccc(Br)cc4)nc(Cl)c3o2)cc1 1857799079 NAYCYDYRMBHKQU-UHFFFAOYSA-N 400.663 5.676 0 50 HKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc(F)cc(Br)c1 1875303909 RUFKGXXYXBZJMO-UHFFFAOYSA-N 413.218 5.242 0 50 HKAA Cc1ccc([C@@H](Cc2ccccc2)NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1C 1875353077 VYMXSMCBMBTIAL-NTKDMRAZSA-N 412.537 5.524 0 50 HKAA COC(=O)c1ccc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 634487 UERATCLCMHZRSU-UHFFFAOYSA-N 400.430 5.134 0 50 HKAA biogenic COc1ccc(NC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)c(OC)c1 780396 MRTWDFNSGHOMCK-UHFFFAOYSA-N 412.294 5.486 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCCC2 970531 QDDBOIOWXJTSPS-UHFFFAOYSA-N 420.534 5.530 0 50 HKAA COc1ccc2nc(S[C@@H](C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1 986411 WEEQPHOLZOBUNO-HSZRJFAPSA-N 400.503 5.663 0 50 HKAA aggregator Cc1c(Br)ccc(NC(=O)CSc2nc3ccccc3s2)c1C 1144148 ZHNIBJDXHWESIX-UHFFFAOYSA-N 407.358 5.406 0 50 HKAA O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1182714 SIDPMSOEAIHFDS-CSKARUKUSA-N 423.881 5.268 0 50 HKAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1sc2ccccc2c1Cl 1185700 KGAVJLVSHJTFLI-UHFFFAOYSA-N 422.872 5.680 0 50 HKAA COc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1OC 1422334 WAOOIFUNMISEJL-UHFFFAOYSA-N 408.461 5.143 0 50 HKAA COC(=O)c1sc2cc(NC(=S)NCCC3=CCCCC3)ccc2c1Cl 2858964 YSEWAEYHIQBOHR-UHFFFAOYSA-N 408.976 5.518 0 50 HKAA CCCCc1cc(=O)oc2cc(O[C@H](C(=O)OCC)c3ccccc3)c(Cl)cc12 2902448 LXQFEOJEZVSXCS-QFIPXVFZSA-N 414.885 5.472 0 50 HKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(=O)o1 4026015 REBZSKNSOWQRKA-QFIPXVFZSA-N 405.519 6.135 0 50 HKAA biogenic 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 4096158 OYXZMSRRJOYLLO-RVOWOUOISA-N 402.663 6.360 0 50 HKAA biogenic,in-man Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1 4201899 INFYAOPXWAMCGM-PKTZIBPZSA-N 412.880 5.144 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccncc3)c3ccc(Cl)c(C)c3n2)cc1 6395110 VCJTZDYCQLMIEP-UHFFFAOYSA-N 401.897 6.073 0 50 HKAA Fc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12285348 QDYFYWQOVDBTGL-RBBKRZOGSA-N 423.285 5.831 0 50 HKAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCC[C@@H]2c2nccs2)o1 14954085 VIUSMWIMCZURBF-LJQANCHMSA-N 408.502 5.373 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)c1 14972939 VWSJGHGHGUSDCN-HSZRJFAPSA-N 417.896 5.013 0 50 HKAA CCCCOc1cccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc3n2)c1 18043583 FQFLTKPBMAIZID-KDURUIRLSA-N 418.537 5.330 0 50 HKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1 19743950 BJSLTLWVYJQZDT-SANMLTNESA-N 413.496 5.413 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(OC)cc4)c3n2)cc1 20604663 MGPXGPIHQBBDOO-UHFFFAOYSA-N 413.399 5.432 0 50 HKAA O=C(Nc1ccc(F)cc1)N1CCc2ccccc2[C@H]1c1ccc(C(F)(F)F)cc1 84670218 ADCDUDFEGFKKQH-OAQYLSRUSA-N 414.402 6.024 0 50 HKAA in-vitro CC[C@H](C)N1C(=O)CC[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 334163387 QVPWUQCOBURBNF-DJJJIMSYSA-N 401.337 6.604 0 50 HKAA O=C(Cc1ccc(Br)cc1)Nn1c(-c2ccccc2)csc1=S 622913 YNQFJILKIZZPSL-UHFFFAOYSA-N 405.342 5.021 0 50 HKAA O=C(CN1CCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31 626315 SECLFHLRLDATTQ-RUZDIDTESA-N 419.613 5.395 0 50 HKAA Cc1ccc(-c2cc(C(F)F)nc(SCC3=NC(C)(C)Cc4ccccc43)n2)cc1 720895 VYPGHBXGBXYBKQ-UHFFFAOYSA-N 423.532 6.306 0 50 HKAA CCc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 724293 ABPGEUYOOROHDU-UHFFFAOYSA-N 413.340 5.292 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(Br)o1 990003 CSUHRBQELXQBRV-UHFFFAOYSA-N 401.191 5.242 0 50 HKAA Clc1ccc(Oc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)cc1 1127347 MWWIAQRDZBZFEV-UHFFFAOYSA-N 405.672 5.627 0 50 HKAA CCC(=O)Nc1cccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 1161353 LQYHZVVZVYVFOO-UHFFFAOYSA-N 401.677 5.013 0 50 HKAA O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1cccc(Br)c1 1173062 WBGAJTYMYIFSQQ-UHFFFAOYSA-N 405.251 5.279 0 50 HKAA Cc1ccc2nc(-c3cc(NC(=S)NC(=O)c4ccco4)ccc3Cl)oc2c1 1205872 CTQAUHLQJPIQLH-UHFFFAOYSA-N 411.870 5.176 0 50 HKAA O=C(CCCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccccc1C(F)(F)F 1233226 IYQWGYLRDQKCFI-UHFFFAOYSA-N 418.337 5.472 0 50 HKAA CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1-c1ccccc1 2089920 CKTUVEVKQUITLH-UHFFFAOYSA-N 414.914 6.198 0 50 HKAA O=C(Nc1cccc(I)c1)c1sc2ccccc2c1Cl 2843654 ASXJMUKQBDXQOI-UHFFFAOYSA-N 413.667 5.412 0 50 HKAA O=C(CSc1nc(-c2ccccc2)cs1)Nc1nc(-c2ccccc2)ns1 2868898 VOKIAUSDGSLXSR-UHFFFAOYSA-N 410.549 5.059 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc3ccccc13)Nc1ccccc1-2 2917169 NPYFSEGPVPBOFA-JOCHJYFZSA-N 414.534 6.087 0 50 HKAA CN1/C(=C/C(=S)NC(=O)c2ccc(Cl)cc2Cl)C(C)(C)c2ccccc21 3165638 SBOMSYPEOABPRT-GZTJUZNOSA-N 405.350 5.362 0 50 HKAA O=C(CC[C@H]1CCCN(C(=O)/C=C/c2cccs2)C1)Nc1ccc(Cl)cc1 14974133 BTUQACJQCZVHMN-YBHKSSGVSA-N 402.947 5.072 0 50 HKAA CCC(=O)N1CCOc2c(O)cc(-c3cccc4c3Oc3ccccc3S4)cc2C1 14989265 UVXONPFRCDZVER-UHFFFAOYSA-N 419.502 5.447 0 50 HKAA COc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CC2)cc1OCc1ccncc1 15002209 ISQZSFDNDVWGTR-UHFFFAOYSA-N 422.912 5.127 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(Cc2ccccc2C(F)(F)F)CC1 19789245 YDBFRZZQFLIAQZ-UHFFFAOYSA-N 424.466 5.330 0 50 HKAA COc1ccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)cc1C 20450490 NMQBXRQUFCEYQM-LJQANCHMSA-N 417.509 5.488 0 50 HKAA CCCN1CCC(CC(=O)Nc2cccc(C(=O)Nc3c(C)cccc3C)c2)CC1 55198299 HCSMOVKLARRDBF-UHFFFAOYSA-N 407.558 5.006 0 50 HKAA COc1ccccc1/C=C\c1ccc(-c2ccc(/C=C\c3ccccc3OC)cc2)cc1 72099099 HZAWHDJKNZWAAR-BMJUYKDLSA-N 418.536 7.712 0 50 HKAA C[C@@H]1CC[C@@]2(C)[C@H](C)C[C@H](O)C[C@]23CC[C@@H](C(C)(C)O)[C@H](c2cc4ccccc4[nH]2)[C@@H]13 1772820450 ZNPZDEJOIANYNU-RDHGLBAMSA-N 423.641 6.262 0 50 HKAA CC(=O)N1c2ccc(NC(=O)C(F)(F)F)cc2[C@](C)(c2ccccc2)CC1(C)C 725071 ARWKEHPZVPYGDT-NRFANRHFSA-N 404.432 5.029 0 50 HKAA Cc1cccc(C)c1NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 854810 HDGDHSJHQAEVMI-QHCPKHFHSA-N 414.505 5.006 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 957944 FBCPQZFDSIXZBR-UHFFFAOYSA-N 400.261 5.773 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3Cl)cc2)c1 1169804 VIXYCZBGSBARGQ-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccco4)c3)nc2c1 1205921 PXYGDLIRLLIEAP-UHFFFAOYSA-N 405.479 5.140 0 50 HKAA Cc1cc(OCC(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)ccc1Cl 1208373 DLVRPXKTKFHZAU-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1cccc(OCC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)c1 1217797 YBEGHFKXEPWULT-UHFFFAOYSA-N 407.322 5.367 0 50 HKAA CCOc1ccccc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 1217871 GDRADEAMZFAWML-UHFFFAOYSA-N 403.301 5.224 0 50 HKAA CC(=O)N(CC[C@@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccccc1F 1779739 GMCFJJOPOZQPPV-SANMLTNESA-N 419.540 6.184 0 50 HKAA CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCC1)Cc1ccccc1-2 2060675 GUVLBCFVUQVMTL-UHFFFAOYSA-N 402.563 5.243 0 50 HKAA O=C(Cc1ccccc1)N[C@H](Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2071826 DZIQYYXIMSBVJN-IBGZPJMESA-N 407.728 5.307 0 50 HKAA O=C1C[C@H](c2ccc(Cl)cc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 2359470 ZQUNBZPCTPHGKD-HXUWFJFHSA-N 416.933 6.748 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1-c1ccc(CCC)cc1 2765801 FCSJNHTYQNTHHM-UHFFFAOYSA-N 421.562 6.495 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 4703867 XGUYRDMKLNGTPV-UHFFFAOYSA-N 420.896 6.533 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1 5092140 LHEFLALYYIUXDO-UHFFFAOYSA-N 401.466 5.205 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(C)c(C)c2)sc2c1CCCCCC2 5948037 MPQASXROOKWKMM-UHFFFAOYSA-N 416.612 6.010 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(COc2cc(C)ccc2C(C)C)s1 9046097 CAJQXSZYFXFQFB-UHFFFAOYSA-N 412.515 5.202 0 50 HKAA O=C(NC(=S)Nc1ccc(Br)cc1F)c1cc(Cl)ccc1Cl 9934671 XIDXSOCNESGYGH-UHFFFAOYSA-N 422.106 5.022 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN2CCCC(F)(F)F)cc1 12314248 NDENYMAWDOWQKZ-FQEVSTJZSA-N 406.448 5.108 0 50 HKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(Cl)cc3Cl)c2C)c1 13331441 NUDVLLCZWJQRRN-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA Cc1ccsc1C(=O)NCCCOc1cccc(CN(C)C2CCCCC2)c1 14953121 ULCBCCIPEZIXKB-UHFFFAOYSA-N 400.588 5.020 0 50 HKAA 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 118925256 ZXERDUOLZKYMJM-CVXIXFBJSA-N 420.634 5.114 0 50 HKAA S=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1cnc2ccccc2n1 225507264 SLSTWBQKNOGJPS-HSZRJFAPSA-N 409.518 5.178 0 50 HKAA O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1cccs1 1857798658 URGFFFHVDBKACT-SJORKVTESA-N 420.465 5.628 0 50 HKAA O=C(O[C@@H]1CCC[C@H]1Cc1ccc(Cl)cc1)c1cc(C2CC2)nc(C(F)(F)F)c1 1875343196 FTFBLGANZUCDQN-HNAYVOBHSA-N 423.862 6.199 0 50 HKAA Nc1c(C(=O)c2ccccc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 752562 VWDIBWNSAZZREB-UHFFFAOYSA-N 404.438 5.857 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2cccc(Cl)c2)o1 1185888 BJMAUCIOODYQIT-UHFFFAOYSA-N 422.893 6.166 0 50 HKAA COc1ccc(Oc2coc3cc(OCCCc4ccccc4)ccc3c2=O)cc1 1915232 GDDPOCHUYYNWQL-UHFFFAOYSA-N 402.446 5.606 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)NC1CCCCC1 2814499 DOHNFMZNTXTISG-UHFFFAOYSA-N 421.324 5.073 0 50 HKAA COc1cccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4)coc3c2)c1 4043308 VYJDMZFGYNJWPK-UHFFFAOYSA-N 416.429 5.430 0 50 HKAA COc1ccccc1-c1coc2cc(O[C@H](C)C(=O)OC3CCCCC3)ccc2c1=O 4194973 WFUPWUZYRAOBKI-MRXNPFEDSA-N 422.477 5.112 0 50 HKAA Cc1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)c3c2CCCC3)cc1 5414169 LPOWUEIHZRPHNH-UHFFFAOYSA-N 404.577 6.852 0 50 HKAA CSc1cccc(NC(=O)C[C@@H](c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1 8593141 BEQIEYNWCHSGGJ-QFIPXVFZSA-N 420.509 5.274 0 50 HKAA Cc1ncc(Cc2ccccc2)c([C@@H]2CCCN(C(=O)CCCc3cccs3)C2)n1 12125950 LMMUZKLPCXUEAB-OAQYLSRUSA-N 419.594 5.166 0 50 HKAA CC(C)(C)c1ccc(OC[C@@H](O)Cn2c([C@H]3CC=CCC3)nc3ccccc32)cc1 12381730 UNDQUGIVFLCGRH-FPOVZHCZSA-N 404.554 5.597 0 50 HKAA CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1 602902 VTGBZWHPJFMTKS-UHFFFAOYSA-N 411.505 5.519 0 50 HKAA investigational O=S(=O)(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccc(F)cc1 1183597 MMDYBUVBWUJZLT-UHFFFAOYSA-N 410.495 5.417 0 50 HKAA aggregator O=C1S/C(=C\c2ccc(Br)o2)C(=O)N1c1ccc(Cl)c(Cl)c1 1204790 HXSILIJFQPDZMZ-WDZFZDKYSA-N 419.083 5.590 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 1206380 GPDSRTKBGHJMJM-UHFFFAOYSA-N 410.882 5.340 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)cc1 1244004 SFZCRDIOHAIEJX-UHFFFAOYSA-N 412.493 5.228 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1 1899884 IMQXFUMHIQHCLC-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA Cc1c(OCC(=O)c2ccc(-c3ccccc3)cc2)ccc2c3c(c(=O)oc12)CCCC3 1902689 UYGWEFIGAVELHR-UHFFFAOYSA-N 424.496 5.909 0 50 HKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)cc12 2091390 JSYGFDYVJFILII-UHFFFAOYSA-N 423.343 6.866 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccc2ccccc12 2285661 OCXQYKQQAWYZNV-RXFWQSSRSA-N 406.529 6.361 0 50 HKAA CC(C)CNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 2837145 QMXARGILYYDBDE-UHFFFAOYSA-N 418.562 5.617 0 50 HKAA Cc1c(NC(=O)Cc2cccc3ccccc23)cccc1-c1nc2ccccc2s1 2842118 BIJWMTFQTUCLIR-UHFFFAOYSA-N 408.526 6.606 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1 2876858 GNDTYCXUQKDHJX-UHFFFAOYSA-N 408.498 5.025 0 50 HKAA NC(=S)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@@H]1c1ccc(Cl)cc1 4256405 NKXGLIKNWMXKHX-SMAVKEGISA-N 416.377 5.833 0 50 HKAA CCCCc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1 4525950 OPYZLERHXDTQIP-UHFFFAOYSA-N 410.477 5.762 0 50 HKAA CCCCCC[C@H](C)OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 4774362 IFIKZQZRVSEJIM-QMMMGPOBSA-N 416.128 6.514 0 50 HKAA COc1ccc(C)cc1NC(=O)Nc1c(C)nn(Cc2cccc3ccccc23)c1C 5041977 GJJQLXKHVPUSJO-UHFFFAOYSA-N 414.509 5.662 0 50 HKAA C[C@H](Nc1oc(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccccc1 5047532 KEPPEJXJGULBPD-KRWDZBQOSA-N 404.491 5.348 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2cccc3cnccc23)C1)NCc1ccccc1Cl 11841644 SAINFBCTHQJNEI-LJQANCHMSA-N 421.972 5.197 0 50 HKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2c(F)cccc2Cl)CC3)cc1 12202203 ZMVIKJNHHDBOSP-GOSISDBHSA-N 418.965 5.442 0 50 HKAA CCC(=O)N(Cc1cc2cc(C)ccc2nc1-c1ccccc1C)C[C@H]1CCCO1 15067436 BCVHRUZXHFQGQY-JOCHJYFZSA-N 402.538 5.436 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(C)c2)o1 15068414 KJYUOMXDTHMWDU-AREMUKBSSA-N 416.521 5.372 0 50 HKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20615093 DZIGKUCPEGGAFP-UHFFFAOYSA-N 414.264 5.700 0 50 HKAA COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1NC(=O)c1cccs1 22023136 LHGUWSRGIZDSAI-UHFFFAOYSA-N 421.305 5.568 0 50 HKAA CO[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 25552727 ANHYVSUOAWVKKC-NBCSKUQDSA-N 412.702 8.209 0 50 HKAA Cc1ccc(-c2nn(C(=O)/C=C/C(=O)n3cc(C)c(-c4ccc(C)cc4)n3)cc2C)cc1 231426983 CPXYLKKAXMTSQX-BUHFOSPRSA-N 424.504 5.184 0 50 HKAA O=C(Nc1ccccc1SC1CCCC1)c1ncn2cc(Br)sc12 1875341819 JNBMPUKSSBBFOE-UHFFFAOYSA-N 422.373 5.445 0 50 HKAA O=C(N=c1cc[nH]c2ccc(Oc3ccccc3)cc12)c1cnc([C@H]2CCCO2)s1 2325776698 MWMJZNQIQGZBHI-HXUWFJFHSA-N 417.490 5.009 0 50 HKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2cccs2)N2N=CNC2=N3)cc1 632211 UAVXBZLONFHMJJ-LEWJYISDSA-N 418.909 5.206 0 50 HKAA CCSc1nnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)s1 689292 HRRXDUBJWUEGHZ-UHFFFAOYSA-N 406.536 5.426 0 50 HKAA Cc1cc(I)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 820291 GWDCWMXVIZFHHR-UHFFFAOYSA-N 421.065 5.550 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)nc2c1 1180690 HUQPTEIQOZELAK-ZRDIBKRKSA-N 417.490 5.177 0 50 HKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4C)c3)oc2c1 1208308 JNKCIAWKGQUWIJ-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc2ccccc12 3003020 MFPWITYPHCUIIP-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA COc1ccc(/C=C/C2=NN(c3ccccc3Cl)[C@H](c3ccc(OC)cc3)C2)cc1 4256991 IDXOJWNLZANCID-FRHHVXPKSA-N 418.924 6.378 0 50 HKAA COc1cc(NC(=O)COc2ccc(C3CCCCC3)cc2)ccc1NC(=O)C(C)C 4554782 OXEWCAYMOISADE-UHFFFAOYSA-N 424.541 5.355 0 50 HKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911246 OIUOFEAQFIEIOM-LJQANCHMSA-N 421.581 6.413 0 50 HKAA FC(F)(F)c1cc(Nc2ncnc3sc(-c4ccccc4)cc23)ccc1Cl 5902399 ZNZAHUZVCAWWAU-UHFFFAOYSA-N 405.832 6.774 0 50 HKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)[C@H](C)c1nccs1 12092930 ZQMQPCRMEGJFER-MRXNPFEDSA-N 405.523 6.092 0 50 HKAA Fc1ccccc1-n1ncc2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20603090 FHWBQLXVTMRMAZ-UHFFFAOYSA-N 418.216 5.927 0 50 HKAA C[C@@H](NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 22016860 OKMJHYZHBCBAEB-JOCHJYFZSA-N 422.597 6.204 0 50 HKAA biogenic 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 139235882 LHSZAKRHUYJKIU-LYSFKXJOSA-N 418.618 5.322 0 50 HKAA COc1cc(C(=O)O)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 216942174 ODPVKPCJTXZOPD-UHFFFAOYSA-N 406.059 5.042 0 50 HKAA CC[C@H](NC(=O)Nc1cc(C(C)C)nn1Cc1ccccc1)c1ccc(Cl)s1 1875336504 GQLMZOPIUCNYPQ-INIZCTEOSA-N 416.978 6.043 0 50 HKAA O=C(c1cccc(Oc2ccc(Cl)cc2)n1)N1CCC=C(c2ccccc2O)C1 1875342650 AZLXFJLEZUSUMC-UHFFFAOYSA-N 406.869 5.162 0 50 HKAA Cc1cc(C)n(-c2nc(-c3ccc(Br)cc3)cc(-c3ccccc3O)n2)n1 844902 HNDCWUPSYJHAGW-UHFFFAOYSA-N 421.298 5.081 0 50 HKAA COc1cc(C(=O)Nc2ccc(Cl)cc2Cl)ccc1OCc1ccccc1 983419 KPABLTCWIUDEAA-UHFFFAOYSA-N 402.277 5.833 0 50 HKAA COc1ccc(NC(=O)C[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 1120795 JSFNLXAYTPKIKN-DEOSSOPVSA-N 419.521 5.652 0 50 HKAA biogenic Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1C 1170949 URLIVJJSKXKCQO-QULSYZCUSA-N 407.513 5.048 0 50 HKAA CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc2c1CCC2 1800705 PULGTCGRFOAQQW-UHFFFAOYSA-N 421.518 5.098 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cc(OC)ccc3OC)c3ccccc3n2)cc1 2757063 AAGMNXROQQUWNH-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA Cc1ccc(C2=N/C(=C/c3ccc(OCCOc4ccccc4C)cc3)C(=O)O2)cc1 2822161 OVMPIZRDLQXMQN-HAVVHWLPSA-N 413.473 5.106 0 50 HKAA COc1ccc(C)cc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 2849072 JDQQTGJEMHOQOC-UHFFFAOYSA-N 406.320 5.081 0 50 HKAA Clc1ccc(OCCOCCOc2cccc3cccnc23)c(Br)c1 2985125 PKEWSUMWMHHKLB-UHFFFAOYSA-N 422.706 5.125 0 50 HKAA Cc1ccc(NC(=O)NCC2CCN(Cc3cccc(Cl)c3)CC2)c(Cl)c1 4908826 HZOLXPYFFFKORT-UHFFFAOYSA-N 406.357 5.336 0 50 HKAA COc1ccc(OC)c(-c2nc(CN3CCCC[C@@H]3c3cccc(F)c3)c(C)o2)c1 14973827 PDHHEDDQIMLSJN-JOCHJYFZSA-N 410.489 5.534 0 50 HKAA COc1cc(CN2CCOc3c(cc(-c4ccccc4C)cc3OC)C2)cc(OC)c1 55326091 JSTQWFNVBKQAEF-UHFFFAOYSA-N 419.521 5.082 0 50 HKAA CN(Cc1cc(-c2ccccc2)no1)C(=O)c1ccc2nc(C3CCCCC3)oc2c1 76882949 BRQZEDLQIULXAC-UHFFFAOYSA-N 415.493 5.803 0 50 HKAA Fc1cccc([C@H]2CC(c3ccsc3)=NN2C(=S)NCCc2ccccc2)c1 170615389 NNXCJIZIDCKUJT-OAQYLSRUSA-N 409.555 5.156 0 50 HKAA CC(=O)Nc1sc(-c2ccc(Oc3ccc(F)cc3)cc2)nc1-c1ccccc1 1775977231 XFWLMLODQKRPSG-UHFFFAOYSA-N 404.466 6.367 0 50 HKAA Cc1ccc(Br)cc1[C@H](C)N[C@@H](C)c1cc(Br)cnc1C 2325827785 QKLISIUSDHFSAT-STQMWFEESA-N 412.169 5.635 0 50 HKAA Cc1cccc(-c2nnc(-c3ccc(NC(=O)CSc4ccccc4)cc3)o2)c1 692701 SFCVFXNRRWEDNC-UHFFFAOYSA-N 401.491 5.443 0 50 HKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 1156678 DUKXKNPVCNYNBK-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA CCCCc1ccc(-c2nc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)O)sc2C)cc1 2755132 VAFAAFSXTSZXPU-MSOLQXFVSA-N 400.544 5.291 0 50 HKAA c1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(-c3ccccc3)cc2)cc1 4425013 JEGSTYQJOBBYIE-XTEPFMGCSA-N 402.497 6.596 0 50 HKAA CCCCN(CCCC)C(=O)c1cc(-c2ccccc2C)nc2c(Cl)cccc12 6398623 JRDWNJSAJYFJMJ-UHFFFAOYSA-N 408.973 6.906 0 50 HKAA Cc1ccc(C)c(-c2nc(NC(=O)Nc3ccccc3Br)sc2C)c1 13746478 FKDGQDWBHNAWQQ-UHFFFAOYSA-N 416.344 6.142 0 50 HKAA Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25582445 DXQIZTGDUMNTFG-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA C/C=C(\CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 43763839 OSELKOCHBMDKEJ-LZTRQUSUSA-N 412.702 7.945 0 50 HKAA biogenic,in-vitro Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1cccs1)C2 55182573 NXGNSIFZPAGSHV-OAQYLSRUSA-N 421.562 5.286 0 50 HKAA Brc1ccc2c3ccc(Br)cc3n(Cc3ccccc3)c2c1 198721809 HJQQHWYCZFAJHY-UHFFFAOYSA-N 415.128 6.368 0 50 HKAA in-vitro Cc1cccc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1C 245377373 KELPOJPJNQMGFZ-NLJWQWLVSA-N 407.513 5.546 0 50 HKAA COc1ccc([C@H](C)CC(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1 476817497 HMTJKGWIJYDELJ-UZUQRXQVSA-N 421.516 5.472 0 50 HKAA O=C(N[C@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1857800328 YSVQOMVRYRCGSR-CQSZACIVSA-N 413.515 5.499 0 50 HKAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccc(F)cc1)OCCO3 1875257073 WPPHGIGYRZMYOO-HNNXBMFYSA-N 412.530 5.182 0 50 HKAA CN(Cc1c(F)cccc1F)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305769 HNUNIEVGBABOIO-AUUYWEPGSA-N 412.402 5.461 0 50 HKAA c1cc(OCC2CCCCC2)ccc1CN1CCCC[C@H]1c1nnc(C2CCC2)o1 1875357329 BSBUICMMIJGBLU-QHCPKHFHSA-N 409.574 6.023 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)sc2c1 805608 YIXCMFADRUIKDC-UHFFFAOYSA-N 413.296 5.880 0 50 HKAA O=C(NC[C@@H]1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 1159698 OWVHOVXASPAASS-AWEZNQCLSA-N 401.293 5.117 0 50 HKAA COc1ccc(-c2sc(NC(=O)c3ccccc3OC)nc2-c2ccccc2)cc1 1172688 BQIFDKBCHFLJMC-UHFFFAOYSA-N 416.502 5.747 0 50 HKAA COc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)c1 1176545 MZZNLKQSKCHASO-UHFFFAOYSA-N 413.506 5.112 0 50 HKAA O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 2085062 JPZLZHGDCPFIFD-UHFFFAOYSA-N 409.165 5.963 0 50 HKAA CCCOc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 2280315 JNQYDEHUHOQHPZ-UHFFFAOYSA-N 423.325 5.945 0 50 HKAA Cc1ccccc1OCC(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 2669798 BKYLRNBPDINVPE-UHFFFAOYSA-N 406.429 5.079 0 50 HKAA O=C(COc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)cc1 2845428 WXEWXPCZYSCEAE-UHFFFAOYSA-N 416.296 5.025 0 50 HKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1cccs1 2972489 SONMJMCZSWDFNH-UHFFFAOYSA-N 410.323 5.504 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CC[C@@H](C)C3)cc1 3002551 WCTMMTKBNFJUPH-QGZVFWFLSA-N 410.583 5.450 0 50 HKAA CCC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccc(OCC)cc1 3666957 WKIHBOCRTNAYKS-GCBFDWCNSA-N 411.545 6.347 0 50 HKAA c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1 3802222 BDNFQGRSKSQXRI-XMMPIXPASA-N 415.533 5.228 0 50 HKAA biogenic,in-man COc1ccccc1/C=C/C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2OC)C1 4578569 CNOWWDKLVCVQRY-RBNVVWFDSA-N 418.924 6.378 0 50 HKAA Cc1ccccc1NC(=O)/C(=C\c1cccs1)NC(=O)c1ccc(C(C)(C)C)cc1 5074025 AMVQHJBQNWNZLE-CJLVFECKSA-N 418.562 5.764 0 50 HKAA CCOc1ccccc1-n1c(S)nnc1CSCc1ccc(F)cc1Cl 6393952 LGYMXAVCLZXLKM-UHFFFAOYSA-N 409.939 5.181 0 50 HKAA Fc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 8952412 QDYFYWQOVDBTGL-UNMCSNQZSA-N 423.285 5.831 0 50 HKAA COc1cccc(-c2nc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)o2)c1OC 12586921 WTCVSMJRVAGZLT-UHFFFAOYSA-N 416.521 5.228 0 50 HKAA COc1ccccc1OC1CCN(Cc2nc(-c3ccc(SC)cc3)oc2C)CC1 12705663 OVJMHCYZXRUEDP-UHFFFAOYSA-N 424.566 5.424 0 50 HKAA Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)N3CCCC[C@@H]3c3ccccc3)c12 13961336 GWBODEXRNRKOHS-JOCHJYFZSA-N 402.542 5.565 0 50 HKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1c3cccc4cccc(c34)[C@@H]12 25540471 YZJNINMFAVGVBQ-ALJLHCSFSA-N 412.532 7.241 0 50 HKAA CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1Cl 34947165 SUELCWQJMQQCTF-UHFFFAOYSA-N 401.937 7.383 0 50 HKAA in-vivo COc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@H]2[C@H](c3ccccc3)N12 230038750 IPKXJAZVJRQVSG-UTTOWIBESA-N 419.322 5.385 0 50 HKAA COc1cc([C@@H]2O[C@@H]3CCCC[C@H]3c3sccc32)ccc1OCc1ccccc1 245226087 HKUBQVLWDXNOTL-ZYKOEDHHSA-N 406.547 6.482 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4C[C@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 257350722 ZOOSXBKBOJXIDR-KOAFWBQLSA-N 416.646 5.794 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)C3(c4ccccc4)CC3)n2)s1 1775964767 BQZBQCYPTCKONO-UHFFFAOYSA-N 401.491 5.444 0 50 HKAA Cc1ccc(Cl)c(NC(=O)c2cccc(C(=O)Nc3cc(C)ccc3Cl)c2)c1 642705 CVFBHSXNXDRDRM-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 651803 QGNNHZSKNHHCCP-UHFFFAOYSA-N 421.269 6.056 0 50 HKAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(N(C)c2ccc(O)cc2)n1 813428 VRTRLRGOLGQSGN-UHFFFAOYSA-N 422.535 5.301 0 50 HKAA COc1cc(/C=C/C(=O)Nc2nccs2)ccc1OCc1ccc(Cl)cc1 942474 ROJSXEUHNHOYGL-WEVVVXLNSA-N 400.887 5.036 0 50 HKAA Cc1ccc(NC(=O)COc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)cc1 1078756 SVYVIXDBNWIGHC-UHFFFAOYSA-N 419.864 5.439 0 50 HKAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2cccc3ccccc23)NC(=S)N1 1217768 AWBFONVBGDOSSN-OAQYLSRUSA-N 421.953 5.233 0 50 HKAA COc1ccc2nc(N3C(=O)CS[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 1426654 SDBGLLMXMITEMZ-INIZCTEOSA-N 411.335 5.390 0 50 HKAA Cc1ccccc1C(=O)Nc1scc(-c2ccc(Br)cc2)c1C(=O)O 2060416 OFSBARBUGZRRKM-UHFFFAOYSA-N 416.296 5.437 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1Cl 2220880 KSPVEFIIXZHIFM-UHFFFAOYSA-N 422.000 5.523 0 50 HKAA COc1ccc(N[C@H](c2ccc(Br)cc2)P(=O)(OC)OC)cc1 2495558 OJIWOWAXSYDTRF-INIZCTEOSA-N 400.209 5.054 0 50 HKAA O=P(Nc1cccc(F)c1)(Oc1ccccc1Cl)Oc1ccccc1Cl 2593078 VCUXXAJEEIIUSX-UHFFFAOYSA-N 412.184 6.811 0 50 HKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)[C@]1(C)CC1(Cl)Cl 2762843 SFIQJXXDHUPWJL-KRWDZBQOSA-N 416.301 5.253 0 50 HKAA CC(=O)N(C)c1ccc(NC(=O)c2cccc(COc3cccc(Cl)c3)c2)cc1 2764574 SIZAEWZQSKNKGJ-UHFFFAOYSA-N 408.885 5.154 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cccc(OCc4ccccc4)c3)n2)cc1 2884884 BPTOCCUUYRBWAW-UHFFFAOYSA-N 416.502 5.650 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1 2979320 DSVKJLXRZMTWMU-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1 2997713 KYODUUAMPCOYDY-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1Cl 4809903 XIXZSHJWHDRSHZ-UHFFFAOYSA-N 408.885 5.172 0 50 HKAA COc1c(C)cc(Br)cc1C(=O)Nc1nc2c(Cl)cccc2s1 5063766 DTGVTZSHSZKMNC-UHFFFAOYSA-N 411.708 5.282 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C)cc3)c3ccccc23)cc1 6783572 VTUGBGVGCFOMJW-UHFFFAOYSA-N 410.521 5.831 0 50 HKAA S=C(Nc1ccn(Cc2ccccc2Cl)n1)Nc1cc(Cl)ccc1Cl 13330957 DZNOUUWGIOMHHC-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA CC(=O)c1c(N2CCCCC2)nc2ccc(Br)cc2c1-c1ccccc1 18137635 BPHTTWXYNNZMBK-UHFFFAOYSA-N 409.327 5.857 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2OC)c1 19833838 MUHKSDVPTPALKA-XUZZJYLKSA-N 420.896 5.600 0 50 HKAA CCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 25783640 WHHGDRWNLWDZGL-FTJBHMTQSA-N 420.516 5.362 0 50 HKAA O=C1CCCc2cc(NCc3ccc(Br)c(Br)c3)ccc2N1 1875268842 IRTHKHOFBJKCAO-UHFFFAOYSA-N 424.136 5.099 0 50 HKAA O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccc(Br)cc1 636699 CLOVJTUEINNKLA-UHFFFAOYSA-N 407.720 5.402 0 50 HKAA COc1cc2c(-c3ccccc3OC)nc3c(cnn3-c3ccccc3)c2cc1OC 689985 VTHVWSIOLBJLPP-UHFFFAOYSA-N 411.461 5.267 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1ccc(OC)cc1 948488 KUYNVPJZZNCITK-SDNWHVSQSA-N 407.491 5.252 0 50 HKAA Cc1ccc(Cl)cc1N[P@@](C)(=O)O[C@@H](c1ccc(Cl)cc1)C(F)(F)F 1231934 ZUBADKOBJXNABZ-MQNRADLISA-N 412.175 6.857 0 50 HKAA CC1(C)C[C@@H](n2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1 1792775 DSAVXXSXNFGQRS-KRWDZBQOSA-N 410.583 5.461 0 50 HKAA CCCCCC[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O 2062788 BCLHQBRFORTQJS-INIZCTEOSA-N 409.482 5.012 0 50 HKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1 2079406 ZPRZHNSAEFOZJA-UHFFFAOYSA-N 415.920 7.206 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)Oc1c(Cl)cc(Cl)c2cccnc12 2155937 LWXYCZICGXVRTP-UHFFFAOYSA-N 401.171 6.171 0 50 HKAA Cc1ccc(-c2nc(Nc3ccc(Cl)cc3Cl)sc2CC(=O)O)cc1C 2810359 OSGMFGKCWIBWRD-UHFFFAOYSA-N 407.322 6.104 0 50 HKAA CCC(=O)N(c1cccc(Cl)c1)c1nc(-c2ccc(Cl)cc2)c(CC)s1 2838836 KMFDJMCDFUFELQ-UHFFFAOYSA-N 405.350 6.754 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 2904567 GTVGJGPMMYCUQH-AWEZNQCLSA-N 424.953 6.031 0 50 HKAA CCc1ccc(N[C@H](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(OC)cc2)cc1 4709640 DDZZIYWKTWQSMB-AREMUKBSSA-N 415.577 6.981 0 50 HKAA COc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1c1cc(Cl)ccc1Cl 5073987 KMSLZIBYHNURLF-FQEVSTJZSA-N 415.295 6.497 0 50 HKAA COc1ccc(F)c(-c2nc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)o2)c1 12075805 JGSBNZHOADTRNX-UHFFFAOYSA-N 404.485 5.358 0 50 HKAA Cc1cccc(C)c1NC(=O)N1CCC[C@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 12302189 YOJSQVWNUXBRDP-NRFANRHFSA-N 412.533 5.682 0 50 HKAA COc1ccccc1[C@@H]1CC(=O)n2c(nc(-c3ccccc3)c2-c2ccccc2)S1 12377471 HLXJXDJJXIMIAB-NRFANRHFSA-N 412.514 6.103 0 50 HKAA aggregator Clc1ccc(OCc2ccc(Cl)c(Cl)c2)c(-c2nc3ccccc3[nH]2)c1 13230284 PVKNHVAUFHESLS-UHFFFAOYSA-N 403.696 6.769 0 50 HKAA O=C(Nc1ccc(F)cc1F)c1cnn2c(C(F)(F)F)cc(-c3cccs3)nc12 15659875 RIDUWULXMIRIDP-UHFFFAOYSA-N 424.354 5.007 0 50 HKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(CCN2CCCC2=O)CC1 19745152 LTYBIBVUZRZAPD-UHFFFAOYSA-N 417.553 5.028 0 50 HKAA COc1ccc([C@@H](NCc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc1 19883218 FEBNNVSYKXRBBC-QHCPKHFHSA-N 419.502 6.022 0 50 HKAA C[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1)C(Cl)=C(Cl)Cl 22339140 BXSQLUIEEBKEIP-UBHSHLNASA-N 402.705 5.025 0 50 HKAA COc1ccc2c(CC(=O)Nc3c(Cl)cc(F)cc3Br)coc2c1 170591105 ONPVOXKXQUTQTM-UHFFFAOYSA-N 412.642 5.178 0 50 HKAA C[C@@H](/C=C/[C@@H](C)C(C)(C)O)[C@@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]21C 584578814 BPKAHTKRCLCHEA-NERNEANPSA-N 416.646 5.561 0 50 HKAA CN(C)[C@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(Cl)cc1 1775977189 WVTDMVKFXAXJLK-JOCHJYFZSA-N 419.912 5.181 0 50 HKAA Cc1c(NCC(C)(C)C)cccc1C(=O)N[C@@H](C(=O)O)c1ccc(C(F)(F)F)cc1 2325877319 ONVBWEITFCQEMA-GOSISDBHSA-N 422.447 5.028 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c1 1174278 MYRARQNQJWUFCH-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C)C2 1215061 NGMBOGFLFDLQAW-AWEZNQCLSA-N 424.522 5.369 0 50 HKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccccc1Cl 1770859 ARRYWPNNOMGPLH-UHFFFAOYSA-N 411.240 5.986 0 50 HKAA COc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 2859605 APOZSGNDYWQXCC-UHFFFAOYSA-N 408.841 5.174 0 50 HKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 3388308 RPFGJCBPVBOQAW-BXKMTCNYSA-N 402.469 5.359 0 50 HKAA Cc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3ccccc3-c3ccco3)C2)o1 12463676 DWVRAVVHNJNEEV-FQEVSTJZSA-N 406.526 5.157 0 50 HKAA Clc1ccc2c(c1)nc(SCc1nnc(-c3ccccc3)o1)n2C1CCCCC1 16382036 WDINKYIYIFSUSL-UHFFFAOYSA-N 424.957 6.537 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccc(C)c1)CC2 19732492 JOAKKMXONBWQMG-RUZDIDTESA-N 407.941 5.813 0 50 HKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C)Cc2ccon2)c1 72407355 BATSTTIDIITBML-UHFFFAOYSA-N 405.523 5.252 0 50 HKAA CCN1c2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C(=O)N2CCCCC[C@H]21 169766411 VJDPIVSTRASHPS-QHCPKHFHSA-N 405.542 5.245 0 50 HKAA CCOc1cccc2cc([C@@H]3CC(c4ccc(C)cc4)=NN3C(C)=O)c(Cl)nc12 170612515 FDFBOFPPFPNVOR-FQEVSTJZSA-N 407.901 5.293 0 50 HKAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)N3C[C@H]4CCC[C@@H]3C4)cc2Cl)CC1 208241871 NWKJVBCOUFKUPS-PKOBYXMFSA-N 419.009 5.244 0 50 HKAA CC(/C=C\[C@@]1(C)[C@H](C)C(=O)CC[C@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O 1775953746 SETVRSKZJJWOPA-SIVZNPKJSA-N 404.934 5.559 0 50 HKAA O=C(N[C@H]1CC[C@@H](c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866524 OCRTZUWKUGQEIJ-SGLNWRHMSA-N 403.353 5.875 0 50 HKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@H]12 637584 JTQAZSMXECMIMP-NFJKTXFASA-N 417.867 5.050 0 50 HKAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)o2)c1 680074 GEUWNWHBDHYTSP-SFHVURJKSA-N 421.512 6.411 0 50 HKAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NCCc1ccccc1 1131811 PXQJYLALBJPERX-HXUWFJFHSA-N 424.338 5.036 0 50 HKAA COc1ccc(C(=O)N2c3cc(C)ccc3[C@@H](Nc3ccc(C)cc3)C[C@@H]2C)cc1 1188664 ONHBSDZORMIISU-CYFREDJKSA-N 400.522 5.904 0 50 HKAA O=C(COc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)OCc1ccccc1 1770842 VWWZSHXQHMEGDB-UHFFFAOYSA-N 420.848 5.236 0 50 HKAA biogenic Cc1cc2nc(SCCOC(=O)Nc3ccc(Cl)cc3)nc(C)c2cc1C 2296248 LOHDSZROVNJVOB-UHFFFAOYSA-N 401.919 5.549 0 50 HKAA CCCCCCNC(=O)c1cc2nc(-c3ccc(CC)s3)cc(C(F)(F)F)n2n1 2793136 SGEBGWUSZMLDTG-UHFFFAOYSA-N 424.492 5.349 0 50 HKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 2835403 LCJUBMSQHWZTAL-NSHDSACASA-N 423.922 5.029 0 50 HKAA COc1ccc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)c1 2855802 KTJYZYWWWRZGBO-UHFFFAOYSA-N 424.366 5.550 0 50 HKAA CCOc1cccc(C(=O)N[C@H](c2ccccc2)c2ccc(Br)cc2)c1 2874439 XUORGCROUHHFEG-OAQYLSRUSA-N 410.311 5.367 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)COc1ccccc1 2969145 ROGAPJVKUBZBID-UHFFFAOYSA-N 415.898 5.263 0 50 HKAA COc1ccccc1[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@@H](c2ccc(C)cc2)[C@H]1C 5025076 VXHVUKKYMOSWJM-NLIITUHUSA-N 401.550 5.612 0 50 HKAA Cc1occc1C(=O)n1c(C(C)(C)C)cs/c1=N\c1ccc(Cl)c(Cl)c1 6200762 ILMYHJAAWMGCRO-PYCFMQQDSA-N 409.338 5.976 0 50 HKAA O=C(c1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 11844373 LHHWOQUFRQSIAW-QFIPXVFZSA-N 421.422 5.370 0 50 HKAA COc1cc(-c2c(-c3ccccc3)ncn2Cc2ccccc2CN(C)C)ccc1O 65403690 QNFXXJYRCGTLGP-UHFFFAOYSA-N 413.521 5.041 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccc1N1CCCCC1 482911536 OAVUXKRPGZVTDC-UHFFFAOYSA-N 409.917 5.224 0 50 HKAA CCCN(Cc1ccc(F)cc1)C(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306242 YGNYANKCZXHMKE-CTNGQTDRSA-N 422.466 6.102 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3cccc(F)c3)c3ccccc3n2)c1 679902 RYCNTDUYRBLDEW-UHFFFAOYSA-N 402.425 5.310 0 50 HKAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717820 OWARUCZVWUVZCG-DHIUTWEWSA-N 423.896 5.201 0 50 HKAA O=S(=O)(NC[C@@H](Nc1ccccc1Cl)c1ccccc1)c1ccc(Cl)cc1 1170694 AOJCLGKLEVETEG-HXUWFJFHSA-N 421.349 5.125 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc(Cl)c1Cl 1204461 QKAJVKCIQQZGJL-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 1207463 DQFQOJUYDPKCFO-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1 1532333 AJFTZWGGHJXZOB-UHFFFAOYSA-N 411.317 5.387 0 50 HKAA biogenic,investigational COc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(-c3ccccc3)cc2)cc1 1909253 OYHAUDZZBRVRGK-HHHXNRCGSA-N 413.541 5.013 0 50 HKAA COc1ccc(C(C(Cl)=C(Cl)Cl)c2ccc(OC)c(OC)c2)cc1OC 3075513 KETVUCGAYBGAIG-UHFFFAOYSA-N 417.716 5.738 0 50 HKAA COc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccc3c(c1)CCC3)oc1ccccc12 6219318 ARDJATBTAJGFLS-OAHLLOKOSA-N 401.462 5.489 0 50 HKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cccc(C)n1 11773968 VOPQLWIKFFGSMA-RUZDIDTESA-N 411.505 5.058 0 50 HKAA COc1ccc(-n2ncc([C@@H](C)NCc3nc(-c4cccs4)oc3C)c2C)cc1 12431100 KPOBBBZATAAVSD-CQSZACIVSA-N 408.527 5.065 0 50 HKAA COc1ccc(-c2nc(CN3CCC(Oc4ccccc4F)CC3)c(C)o2)cc1C 12612998 LZNWOKXUZHVDOS-UHFFFAOYSA-N 410.489 5.150 0 50 HKAA COc1cc(OC)c(NC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1Cl 13329965 KQKFWNRGFOKMDZ-SECBINFHSA-N 403.693 5.547 0 50 HKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OC(F)F)cc2)n1 20323507 UWFSACDDWBFMOC-DEOSSOPVSA-N 419.475 5.620 0 50 HKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccsc1)C2 64044200 YGONUCKQDRDUHQ-UHFFFAOYSA-N 408.548 5.428 0 50 HKAA 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 256547568 CZDKQKOAHAICSF-XAGTUPPZSA-N 402.663 6.360 0 50 HKAA 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 257358824 WQLVFSAGQJTQCK-BRNMMUKDSA-N 414.630 5.714 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2nc([C@@H]3CCC[C@@H](C(F)(F)F)C3)cs2)cc1 2325867259 PQFCEILTDIAAFE-CHWSQXEVSA-N 404.479 5.088 0 50 HKAA COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 645838 FQYMASGHLUKZIE-UHFFFAOYSA-N 415.518 5.072 0 50 HKAA O=C(Oc1ccc2ccccc2c1/C=C1\N=C2CCCCCN2C1=O)c1ccccc1 703675 QWVOPXLLRDJFJH-XLNRJJMWSA-N 410.473 5.215 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1C 724628 LCNSQADBZWLREA-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 951407 AGFFXHQXSGMXFS-UHFFFAOYSA-N 411.244 5.046 0 50 HKAA O=C(Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 1074050 RSVFUMYIWFOWKB-UHFFFAOYSA-N 402.347 5.349 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cccc(OCc2ccccc2)c1 1151210 YHCUCAGNWAVHKU-UHFFFAOYSA-N 412.445 5.363 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cc(OC)cc(OC)c4)cc3)nc2c1 1154720 JXUYGLWSBOBODB-UHFFFAOYSA-N 402.450 5.327 0 50 HKAA COc1ccccc1N[C@@H]1C[C@H](C)N(C(=O)c2ccc(C)cc2)c2c(C)cccc21 1188139 RPRDVVMWEQBOFY-WMZHIEFXSA-N 400.522 5.904 0 50 HKAA CCCN(CCC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2 1188219 YGFXEYYMQKAHKM-UHFFFAOYSA-N 404.601 5.593 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)cc1 1206390 SMLYGQITARVXLS-UHFFFAOYSA-N 402.450 5.089 0 50 HKAA COc1ccc(-n2c(CSCc3ccccc3)c(C(C)=O)c3cc(O)ccc32)cc1 1227156 WBSKTZYSJCPRQW-UHFFFAOYSA-N 417.530 5.981 0 50 HKAA COc1cc(OC)c(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)cc1OC 2339908 RTYXPJMQOKEUQB-UHFFFAOYSA-N 420.896 6.090 0 50 HKAA COc1ccc(C(=O)Nc2cccc(OC(=O)c3ccc(-c4ccccc4)cc3)c2)cc1 2910535 SFEBHDUJUYTEGS-UHFFFAOYSA-N 423.468 5.834 0 50 HKAA Cc1ccc2c(c1)C(=O)c1ccccc1[C@H]2[C@@H]1c2ccccc2C(=O)c2cc(C)ccc21 4829544 CNPVOWNTPIMCDH-VSGBNLITSA-N 414.504 6.356 0 50 HKAA CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2C(F)(F)F)C1 5917064 QSNVSJWBWPDXBF-LBPRGKRZSA-N 410.505 6.143 0 50 HKAA Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)Nc2cccc(C)c2C)cc1 17088289 KJRNJPQXUMANMY-UHFFFAOYSA-N 409.511 5.057 0 50 HKAA CCN(CC)C(=O)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1 18218077 LNFOEYNVIQFIHP-UHFFFAOYSA-N 412.493 5.228 0 50 HKAA Cc1ccc(NC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1Cl 25695069 ZDXKGQMSNOWJBI-UHFFFAOYSA-N 419.956 5.588 0 50 HKAA O=c1[nH]c(O)nc2c1sc1nc(-c3cccs3)cc(-c3ccc(Cl)cc3)c12 35325983 KYSREBNPCYCHKW-UHFFFAOYSA-N 411.895 5.287 0 50 HKAA Cc1ccccc1-c1ncc(CN[C@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cn1 67540586 DLJCINWECMSHGB-MRXNPFEDSA-N 419.479 5.075 0 50 HKAA Cc1c(S(=O)(=O)Nc2cc(O)cc(C(F)(F)F)c2)sc2cccc(Cl)c12 2325874959 CBAOAQVVMXGBCF-UHFFFAOYSA-N 421.849 5.388 0 50 HKAA O=C(Nc1ccccc1I)c1sc2ccccc2c1Cl 832755 LFTTUFGQRJQDGZ-UHFFFAOYSA-N 413.667 5.412 0 50 HKAA COc1ccc([C@@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1OC 843918 NFJLRSSYKSEDGA-NRFANRHFSA-N 422.431 5.066 0 50 HKAA Cc1ccc(C)c(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)c1 4010034 GKBIUDGDAWBJMW-VWLOTQADSA-N 409.558 6.783 0 50 HKAA COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2 5854565 GBRZTUJCDFSIHM-KRWDZBQOSA-N 424.537 5.548 0 50 HKAA endogenous,in-man Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2sc(C)nc2C)c1 11813567 GGYGCGWDQDTNMT-QFIPXVFZSA-N 401.535 5.338 0 50 HKAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NCc2cccn2-c2cccnc2)C1 11820550 YPFDDXQCKUBDEL-HSZRJFAPSA-N 415.516 5.000 0 50 HKAA C[C@H](CN1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1)c1ccccc1 12198261 DFZMZHBCZWSSBL-GOSISDBHSA-N 405.567 5.264 0 50 HKAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2sccc2Cl)C1 12474746 XIIJGRBNAUKQMZ-GFCCVEGCSA-N 401.837 5.155 0 50 HKAA CC(=O)Nc1ccnn1C1CCN(Cc2cccc3c2sc2ccccc23)CC1 14966246 ZBDZVJAAXFWYCV-UHFFFAOYSA-N 404.539 5.047 0 50 HKAA CN(Cc1cc(-c2ccccc2)on1)[C@@H]1CCC(=O)N(Cc2cccc(Cl)c2)CC1 14992221 IVYHEHSYOAPRDM-JOCHJYFZSA-N 423.944 5.008 0 50 HKAA COCCCN(Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1)C(C)=O 15001359 ZIJKNVWVDXUCIM-UHFFFAOYSA-N 408.567 5.317 0 50 HKAA O=C(c1cccs1)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 15005253 PJUZUOWWCRZTBF-JOCHJYFZSA-N 418.562 5.721 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cccc(Cl)c3)n2)cc1Br 17195846 ZHOFDKSAFHCQNG-UHFFFAOYSA-N 423.719 5.487 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)[C@H](C)c1ccccc1 101674194 AKAMYEOOALBFQV-NQHRYMMQSA-N 407.598 6.365 0 50 HKAA biogenic Clc1ccc2oc(NCCCCCCNc3nc4cc(Cl)ccc4o3)nc2c1 221528873 MRDOXYDGOWUMEQ-UHFFFAOYSA-N 419.312 6.360 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257356558 IZBSXDTURZCMRK-USIINIEDSA-N 404.591 5.529 0 50 HKAA COCCCN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 1875343255 GTPFFFQDINOIMC-BCHAGZICSA-N 401.635 5.673 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)NCC(CC)(CC)N[C@@H](C)c1ccccc1 2325862789 IVRNTTGHIWFSGA-FQEVSTJZSA-N 420.597 6.415 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)c3ccn4cc(C(F)(F)F)nc4c3)cn2)cc1 2325876251 ONRDMVSIJISTMT-UHFFFAOYSA-N 412.371 5.101 0 50 HKAA O=C(Nc1cccc2ccccc12)c1ccc(C(=O)Nc2cccc3ccccc23)cc1 1057638 ACUQMDLDGSVSSX-UHFFFAOYSA-N 416.480 6.498 0 50 HKAA Cc1cc(=O)oc2cc(OC(=O)CCCOc3ccc(Cl)cc3Cl)ccc12 1886763 ORGHEFTUSWMOBQ-UHFFFAOYSA-N 407.249 5.173 0 50 HKAA Cc1cc(OCC(=O)c2ccc(F)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 1902763 PNQCECPMOZENOO-UHFFFAOYSA-N 416.448 5.401 0 50 HKAA biogenic CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1 2008249 CFMRIVODIXTERW-VSKRKVRLSA-N 414.630 6.630 0 50 HKAA in-vitro Cc1ccc(-c2nc3cc(NC(=O)COc4ccccc4Cl)ccc3o2)c(C)c1 2884150 XPTPPQVQCMKMGE-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Nc1ccc(Cl)cc1)OCCOc1ccc(Cl)cc1Br 2893393 DBLKONGLCMAMNW-UHFFFAOYSA-N 405.075 5.383 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2ccc(F)cc2)[C@H](c2ccccc2OC)C1 4031049 OAXNEMNVKLNYMF-UDFXALJUSA-N 402.469 5.864 0 50 HKAA CC[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12)C(=O)c1ccccc1 4520422 LAWWMXLMTCAGAB-VWLOTQADSA-N 409.485 6.029 0 50 HKAA Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1 4832043 GBWBFAQUQNLROI-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA CC(C)CCNC(=O)CSc1nc2ccccc2nc1Cc1ccc(Cl)cc1 8598015 WUIHQDSYMODSDL-UHFFFAOYSA-N 413.974 5.128 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(C45CC6CC(CC(C6)C4)C5)nc32)cc1 20616362 BGXYKTXJRRTBNT-UHFFFAOYSA-N 423.507 6.143 0 50 HKAA CC[C@H](C)c1ccc(OCCCOc2ccccc2/C=C2\SC(=N)NC2=O)cc1 23128376 NLSAHLKYAKCPBR-NOEYKIMYSA-N 410.539 5.187 0 50 HKAA 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 59207573 INBGSXNNRGWLJU-JGMWODMXSA-N 402.663 6.504 0 50 HKAA endogenous CC[C@@H](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 60272664 YURIAGLGTNUPAE-PGVSLFDPSA-N 424.757 9.588 0 50 HKAA CC(C)N1C[C@H](CCN2CCCCCC2)C(c2ccccc2)(c2ccccc2)C1=O 71769354 KACDNJPTZWHPLB-VWLOTQADSA-N 404.598 5.106 0 50 HKAA CC(C)[C@@H](C(=O)N[C@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccnc1 225491787 FGZVKCHYFBHYPP-WZONZLPQSA-N 416.525 5.343 0 50 HKAA Cc1ccc(N2C(=O)c3ccccc3[C@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 334163329 OZCJOQFEZHCARO-NDEPHWFRSA-N 414.508 6.893 0 50 HKAA C[C@@H](Nc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 1052891 WUKCWIDXMPXGOY-CQSZACIVSA-N 412.442 5.080 0 50 HKAA Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cs2)c(Br)c1 1083192 YLJXWRYCZFEGRP-UHFFFAOYSA-N 419.369 5.612 0 50 HKAA COc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1Cl 1124039 YNHMPKGOZWNOLZ-UHFFFAOYSA-N 420.690 5.282 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)c1ccccc1 1212284 ONGSGRDECPKSPF-UHFFFAOYSA-N 416.864 6.105 0 50 HKAA Cc1c(OC(=O)c2ccc(Cl)cc2)cccc1OC(=O)c1ccc(Cl)cc1 1860170 WBVXBDYECCQADA-UHFFFAOYSA-N 401.245 5.740 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1C(=O)c1ccccc1 2171030 SKGMRPDFTMNFBL-UHFFFAOYSA-N 420.679 6.489 0 50 HKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl 2678311 XFFXQXLEIKZMEY-OAHLLOKOSA-N 424.825 5.064 0 50 HKAA Fc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 8952413 QDYFYWQOVDBTGL-IRLDBZIGSA-N 423.285 5.831 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NCc2cccc(-n3cccn3)c2)C1 12024353 GIVPZGWYSFVQSI-HSZRJFAPSA-N 415.516 5.000 0 50 HKAA COc1ccc2[nH]c(CN[C@H](C)c3cnn(-c4cccc5ccccc45)c3C)c(C)c2c1 12597662 IRJIGUXICMHCSM-GOSISDBHSA-N 424.548 5.983 0 50 HKAA Cn1c(SCc2csc(-c3ccccc3)n2)nnc1[C@H]1C[C@H]1c1ccccc1 17083037 CPBOJWORLVIRRQ-OALUTQOASA-N 404.564 5.502 0 50 HKAA COc1ccc2o/c(=N\c3ccccc3Cl)c(-c3nc4ccccc4[nH]3)cc2c1 17130830 AGUZLWINDCZYHS-VYIQYICTSA-N 401.853 5.871 0 50 HKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20615254 JGAMKKYIPOLPMW-UHFFFAOYSA-N 421.447 5.630 0 50 HKAA CC(C)(C)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](Oc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118915829 QGVHXFRFMBIZJE-SJSYQREJSA-N 422.653 7.581 0 50 HKAA Cc1ccc(S(=O)(=O)Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)cc1C 225495705 KJPRTIDGZKKQST-UHFFFAOYSA-N 424.305 5.565 0 50 HKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc([C@@]3(C)CCO3)cc2)c1 1875335621 ZPHJPHDQVDZROB-XMMPIXPASA-N 406.913 5.527 0 50 HKAA c1ccc(Cc2nnc(SCc3cc(CC4CC4)on3)n2-c2ccccc2)cc1 1875338356 UVKIUJBCLSRQNE-UHFFFAOYSA-N 402.523 5.091 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccncc3)nc3c(C)c(C)ccc23)cc1 1068296 YATNMSUEGTVBNH-GOSISDBHSA-N 411.505 5.413 0 50 HKAA CO[C@@H](C(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccccc1 1201550 WNPCKSNGXUWGCP-OAQYLSRUSA-N 424.294 5.006 0 50 HKAA Cc1cc(OC(=O)c2ccc(Cl)cc2)cc(OC(=O)c2ccc(Cl)cc2)c1 1744286 QYTRPNSQJWORCD-UHFFFAOYSA-N 401.245 5.740 0 50 HKAA biogenic CCCOC(=O)c1ccc(Nc2nc(-c3ccccc3Cl)nc3ccccc23)cc1 1770459 ZWXNGYMAACZMOK-UHFFFAOYSA-N 417.896 6.261 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2078708 NWLFMDMEERWVSE-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA CC[C@H]1CCc2c(sc(NC(=O)COc3cccc(C)c3)c2C(=O)OC(C)C)C1 2103530 ORRBVPMUWNTEBO-INIZCTEOSA-N 415.555 5.154 0 50 HKAA Cc1c(OC(=O)C(C)C)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12 2106911 DSWJAPPNHPYFFU-UHFFFAOYSA-N 421.518 6.063 0 50 HKAA biogenic CCOc1cc(CO)c(Br)cc1OCc1ccc(Cl)cc1Cl 2837092 JFFREAHAPYFUKZ-UHFFFAOYSA-N 406.103 5.226 0 50 HKAA COc1ccc(CCN2C(=O)O[C@]3(C)CC(C)(C)c4ccccc4[C@@]23C)cc1OC 4727315 NYUGTFPAJBIDBX-JWQCQUIFSA-N 409.526 5.054 0 50 HKAA COc1ccc(OC)c(NC(=O)c2ccc(C34CC5CC(CC(C5)C3)C4)cc2OC)c1 5060040 XJQRFOAAVKKFNE-UHFFFAOYSA-N 421.537 5.433 0 50 HKAA CCOC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20602563 CKJZNFFVAVKTJF-UHFFFAOYSA-N 414.239 5.214 0 50 HKAA CCOC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc21 20604908 CIVSWURTKFRNDO-UHFFFAOYSA-N 413.399 5.142 0 50 HKAA Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1 43206677 ZHPMYDSXGRRERG-DEOSSOPVSA-N 418.512 5.671 0 50 HKAA investigational CC(=O)c1ccc(NC(=O)c2nn(-c3ccccc3)c3c2[C@H]2CC[C@@]3(C)C2(C)C)cc1 100715894 GIDULPZDMIBFIE-FQRUVTKNSA-N 413.521 5.502 0 50 HKAA 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 256547562 CZDKQKOAHAICSF-CSCSPOELSA-N 402.663 6.360 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)COc3ccccc3)cc2)cc1 1212961 GWPCVQHKOIMAEA-UHFFFAOYSA-N 402.494 5.254 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)c12 2733950 IQAILQKYYDGNBG-UHFFFAOYSA-N 403.407 6.568 0 50 HKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1 2764858 NHBCPTMNGUCYBE-XZOQPEGZSA-N 419.544 5.727 0 50 HKAA CCC(CC)C(=O)Nc1ccc(-c2ccc(NC(=O)C(CC)CC)c(C)c2)cc1C 2768019 KHKJFFLKHVPRCR-UHFFFAOYSA-N 408.586 6.720 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)c1cc2cc(Cl)cc(Cl)c2oc1=O 2984915 WVCGZMCFIAXMJH-UHFFFAOYSA-N 403.048 5.659 0 50 HKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CC[C@H](c2ccc(F)cc2)C1 15069791 CSOPMYQWQSKRDG-FQEVSTJZSA-N 400.453 5.187 0 50 HKAA Nc1ccc(C2(c3ccc(N)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl 44069512 CIZUMWWHWPJAAK-UHFFFAOYSA-N 417.339 6.521 0 50 HKAA in-vitro C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)NC4CCCCC4)ccc32)C1 55549850 ACHMGWNIZPALEQ-GOSISDBHSA-N 417.557 5.067 0 50 HKAA aggregator Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@@]4(C)C3=O)cc2)c1 101889955 XOJMJVWDKKIYTI-HZVHMGPLSA-N 401.506 5.612 0 50 HKAA CC(C)[C@@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257446954 IOWMKBFJCNLRTC-XCPKTKRRSA-N 402.663 6.360 0 50 HKAA Oc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1 537882 GXESHMAMLJKROZ-XTEPFMGCSA-N 413.561 5.729 0 50 HKAA Nc1c(C(=O)N2CCCCC2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 908429 SJEXGWVTFDYPPO-UHFFFAOYSA-N 405.445 5.190 0 50 HKAA CC(=O)Nc1cccc(-c2cc(-c3cccc(NC(C)=O)c3)nc(-c3ccccc3)n2)c1 1507846 OSPBXQCOCNOFJN-UHFFFAOYSA-N 422.488 5.394 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C(C)(C)CC)C2 2089633 APWNIMXVVSYTEU-CYBMUJFWSA-N 405.585 5.780 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(Cl)cc3)c3ccccc3n2)cc1C 2788995 PBBFUQKFOXISAC-GOSISDBHSA-N 414.936 6.663 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 2837673 QPCGFMMXBYASRP-UHFFFAOYSA-N 402.494 5.647 0 50 HKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(C)c(Cl)c1 2883007 IRPMNGGKNAICED-UHFFFAOYSA-N 408.910 6.186 0 50 HKAA Cc1ccccc1C(=O)N[C@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl 3066086 XCPWZIDCDDLYOH-OAHLLOKOSA-N 415.729 5.355 0 50 HKAA O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 3239336 PYIPWNIODBQXSI-UHFFFAOYSA-N 417.852 5.143 0 50 HKAA CC(=O)Nc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 4183844 AALJKMOGOUGGFY-HHHXNRCGSA-N 420.512 6.078 0 50 HKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 4854080 LKSFOAXKKAKLEJ-PXDATVDWSA-N 400.478 5.255 0 50 HKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4854268 LPKSRJYHUJUBOA-SIKLNZKXSA-N 410.926 6.043 0 50 HKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1cccs1 6700695 HNTVYGOGWWOEGR-UHFFFAOYSA-N 412.927 5.072 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2cccc3cccnc23)C1)NCc1ccccc1Cl 12431727 HLXBPHJCXFTXQM-LJQANCHMSA-N 421.972 5.197 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCC[C@H](CCC(=O)N4CCCC4)C3)ccc21 15079130 MGAZVJMPPWSLBT-OAQYLSRUSA-N 417.597 5.429 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(F)cc3)n2)cc1 20394072 NTVDBKMLUGQJGY-OAQYLSRUSA-N 419.550 6.675 0 50 HKAA Cn1cc(-c2ncc(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)s2)cn1 170625793 OPFOZYDFEJYZKW-UHFFFAOYSA-N 410.886 5.242 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CCC[C@]4(C)[C@H]3CC[C@]12C 216032467 LPKKNVGOWXICRV-RSBWKXGZSA-N 402.707 7.859 0 50 HKAA CC(C)N(C(C)C)P(C(Cl)(Cl)Cl)C(Cl)(Cl)[Si](C)(C)C 225459994 WRRRWSPYVLJHRB-UHFFFAOYSA-N 405.637 6.839 0 50 HKAA CCCCCCC1=NN2[C@@H](C1)c1ccccc1O[C@H]2c1ccc(Br)cc1 245237011 AYYGBVVORHXHFQ-UNMCSNQZSA-N 413.359 6.614 0 50 HKAA 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@@]12C 253617065 YEYCQJVCAMFWCO-RFHQXFPXSA-N 414.674 7.569 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@@H](CF)C3)c12 1857531825 ATIMUHARSAHFAK-ZDUSSCGKSA-N 421.394 5.039 0 50 HKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 1875318022 ARAFLWHMKFEGLL-UHFFFAOYSA-N 421.868 5.600 0 50 HKAA CCC(=O)N(CC[C@@H](c1ccccc1)c1ccco1)Cc1ccc(OC)c(OC)c1 1109245 IWIZGGGWMAIIMU-NRFANRHFSA-N 407.510 5.258 0 50 HKAA Cc1ccccc1C(=O)NC[C@]1(C)C[C@@H](NC(=O)c2ccccc2C)CC(C)(C)C1 1113117 CPRANGJWOZIDSZ-RXFWQSSRSA-N 406.570 5.048 0 50 HKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c1 1207346 DREOXUNPQFFDGY-UHFFFAOYSA-N 420.440 5.684 0 50 HKAA CCCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C)(c5ccccc54)[C@@H]3C2=O)cc1 2816184 VCCOIOONHMKFKS-GMMLXXJASA-N 423.512 5.046 0 50 HKAA CCCCOc1ccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1 2862859 KFMBGDBCWYWIDF-UHFFFAOYSA-N 410.535 5.418 0 50 HKAA Clc1ccc(OCc2nnc(SCc3ccccc3Cl)o2)c(Cl)c1 2991168 WNGWYZCYNBQLMR-UHFFFAOYSA-N 401.702 5.901 0 50 HKAA O=C1C[C@H](c2cccc3ccccc23)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21 4834165 SHSLPWPKKAGPIO-SFSYZPTKSA-N 415.562 5.776 0 50 HKAA O=c1c(CN2CCC(Cc3ccccc3)CC2)coc2c(Cl)cc(Cl)cc12 4988837 XNYZSGLFSAILKQ-UHFFFAOYSA-N 402.321 5.555 0 50 HKAA CSc1ccccc1OCc1cc(C(=O)N(C)Cc2cc3ccccc3s2)no1 11933900 GHHGLUPQSCOLEE-UHFFFAOYSA-N 424.547 5.462 0 50 HKAA CC[C@H](NC(=O)c1cc(-c2cccs2)nc2onc(C)c12)c1ccc(C(C)C)cc1 13642084 CUXQJUSEXPVESG-IBGZPJMESA-N 419.550 6.264 0 50 HKAA CC(C)COc1cccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3ccccc3n2)c1 17091492 NDWDMULTMQNRME-KDURUIRLSA-N 418.537 5.186 0 50 HKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccc(F)cc3)c2n1 20604986 PCGQDSDUUMETAP-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)C(C)C 36371195 YQQOGXLLGWWKQH-WSUFMHGESA-N 414.718 8.169 0 50 HKAA CC(C)(CO)[C@H](NC(=O)Nc1ccc(COc2ccccc2)cc1)c1cccs1 253424459 GKOMZELKDPVVLU-OAQYLSRUSA-N 410.539 5.208 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NCc4ccccc4)CC3)cc2)c(C)c1 299796823 OOGDZPYKHDBUNC-UHFFFAOYSA-N 413.565 5.314 0 50 HKAA CCC[C@H](NCCn1ccc(C(F)(F)F)n1)c1ccc(Oc2ccccc2)cc1 2325822334 RAJOQMDEVUILMK-FQEVSTJZSA-N 403.448 5.825 0 50 HKAA Cc1ccc(-n2c(NC(=O)[C@@H](C)c3cn(C)c4ccccc34)nc3ccccc32)cc1 2325843211 YUNDBIOABWVBJT-SFHVURJKSA-N 408.505 5.568 0 50 HKAA Cc1cc(C)c(NC(=O)CN[C@H](C)c2c(Cl)ccc(F)c2Cl)c(Cl)c1 2325861344 NGODIXNBLJMMAM-LLVKDONJSA-N 403.712 5.692 0 50 HKAA COc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1OC 946915 OAVLIKGYHWPMHG-UHFFFAOYSA-N 423.321 5.310 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1071380 ZXNVHSOBEIZTAE-UHFFFAOYSA-N 415.198 6.228 0 50 HKAA Cc1cc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)ccc1Cl 1146365 JDJSNVVNQILFRL-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1 1207879 OAVQZZQHOLUQNB-UHFFFAOYSA-N 412.873 5.472 0 50 HKAA Cc1cccc(-c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3n2)c1 2081971 LQJZDSBSJSFYKA-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA C[C@@H](c1ccccc1)n1c(-c2ccc(COc3ccccc3Cl)cc2)n[nH]c1=S 2793403 TVEQFVYYKKJRMY-INIZCTEOSA-N 421.953 6.449 0 50 HKAA O=C(NC(c1ccccc1)c1ccccc1)[C@H](Sc1ccccc1)c1ccccc1 2950998 JNBVDUDYHNOSEU-AREMUKBSSA-N 409.554 6.426 0 50 HKAA CCCC(=O)N[C@@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018976 JEASQKPSQCMBME-NSHDSACASA-N 413.943 5.638 0 50 HKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C(C)C)cc3)N2C1=O 3145472 FSDUARZMSBGRRS-ISKFKSNPSA-N 415.537 5.370 0 50 HKAA C[C@@H](c1ccon1)N(C)Cc1cc2ccc(Cl)cc2nc1OCCc1ccccc1 11912532 GOZJOFHLXCNYNU-KRWDZBQOSA-N 421.928 5.691 0 50 HKAA Cc1cccc(CN2CCC[C@H](C(=O)Nc3cccc(-c4cc5ccccc5[nH]4)c3)C2)n1 12306089 UCMNBRHOHXNBRN-QFIPXVFZSA-N 424.548 5.389 0 50 HKAA Brc1cccc(Oc2cc(Br)cc(Br)c2)c1 43214999 XUKPJLVONRTECE-UHFFFAOYSA-N 406.899 5.766 0 50 HKAA FC(F)(F)c1cccc([C@H](c2ccccc2)N2CCC(Oc3ccccc3)CC2)c1 96027767 ZYIUEDKQQGSDGP-DEOSSOPVSA-N 411.467 6.338 0 50 HKAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccco1 101534185 GSVOTNZTSXDSKF-GDKKVTFASA-N 422.436 5.208 0 50 HKAA Cc1noc(-c2ccc(Br)cc2)c1NC(=O)O[C@H](C)c1ccccc1 113624186 YIZLYJGOEIDGMD-CYBMUJFWSA-N 401.260 5.722 0 50 HKAA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H](C)[C@H]4[C@H]5CC[C@H]6C[C@@H](C5)C[C@H]64)[C@H]3C=C12 252694865 QYESPJZMQFTGIX-LVKIWNTESA-N 411.630 5.351 0 50 HKAA biogenic CCCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1O[C@H](C)C(=O)OCC 630472 GPBQTKDSISUOPC-OAHLLOKOSA-N 420.461 5.489 0 50 HKAA biogenic C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccccc1Cl 725953 FZVBKTHURJKGCV-UTKZUKDTSA-N 406.913 5.697 0 50 HKAA COc1cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c(OC)cc1Cl 986444 HFWUKYBRVGLIAC-UHFFFAOYSA-N 404.963 5.009 0 50 HKAA O=C(CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1)NC1CCCCC1 1024316 LTCWEIMCPWMFRW-UHFFFAOYSA-N 403.551 5.352 0 50 HKAA C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1Sc2ccccc2NC1=O 1061719 NJYCHDDDGQDHPT-QVKFZJNVSA-N 404.491 5.167 0 50 HKAA Cc1ccc(N2C[C@@H](C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1 1064012 MOQRRTTUQUZKAU-SFHVURJKSA-N 402.519 5.138 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cc4ccccc4cc3OC)n2)cc1OC 1518308 JGFOSARYSWLXTB-UHFFFAOYSA-N 420.490 5.241 0 50 HKAA C/C(=C(/c1ccc(F)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 1592608 NKMKTKLEMHRDQT-SZXQPVLSSA-N 401.525 6.279 0 50 HKAA O=c1oc(-c2ccccc2F)nc2scc(-c3ccc(Br)cc3)c12 1745013 OSWDZDSEARNMCE-UHFFFAOYSA-N 402.244 5.485 0 50 HKAA O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 2521023 AFUXKHLHWMXAQT-UHFFFAOYSA-N 411.189 5.510 0 50 HKAA CCOc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1 2835998 CRVBMYCYUQOBIM-UHFFFAOYSA-N 413.589 6.500 0 50 HKAA O=C(Nc1nc2c(Cl)c(Cl)ccc2s1)c1sc2ccccc2c1Cl 2860613 BPQVJNCVLZNPLV-UHFFFAOYSA-N 413.738 6.724 0 50 HKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(-c4ccccc4)cc2)[C@H]3CCC1 2928797 GTWNFVDDVBNOIG-NDEPHWFRSA-N 406.573 6.900 0 50 HKAA COc1ccc(C(=O)COC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1 2986070 HZLMYIMYSFKLMG-UHFFFAOYSA-N 414.379 5.421 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 4548155 FMUUSYAUCVNQNA-UHFFFAOYSA-N 416.506 5.371 0 50 HKAA Cc1nc(NCc2cccc(F)c2F)sc1-c1ccn(Cc2ccsc2)n1 11911184 TYCCWMSNDXINDX-UHFFFAOYSA-N 402.495 5.315 0 50 HKAA O=C(CC[C@H]1CCCN(C2CCSCC2)C1)Nc1ccc(C(F)(F)F)cc1 12299127 IYODTLFZNPYTMD-OAHLLOKOSA-N 400.510 5.032 0 50 HKAA Cc1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)c(C)c1 13746011 RFZWWOCNKXGFAQ-UHFFFAOYSA-N 402.317 5.833 0 50 HKAA CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 44712466 HCXVJBMSMIARIN-WXDOVQLESA-N 412.702 7.801 0 50 HKAA biogenic Fc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c(F)c1 55244276 SDRUIHVPWJXMGD-OAQYLSRUSA-N 413.556 5.407 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(CN2CCN(c3ccccc3)CC2)cc1 59647041 OUXLGJKDPVYYFI-UHFFFAOYSA-N 419.956 5.223 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(C)C[C@@H](O)CCC4=C3CC[C@@]12C 253497687 FELLPOABMUOGQB-WKXRCUAWSA-N 402.663 6.504 0 50 HKAA Cc1sc(NC(=O)c2cc3ccccc3c(O)n2)nc1-c1ccc2c(c1)CCC2 464086452 GVVXQXRDEZTYDO-UHFFFAOYSA-N 401.491 5.113 0 50 HKAA C[C@@H](Oc1ccc(F)cc1Cl)C(=O)Nc1ccc(N2CCCC2)c2ncccc12 827641394 JWZSIEGDSIAHDC-CQSZACIVSA-N 413.880 5.034 0 50 HKAA CN(C)[C@@H](CNC(=O)c1cc(-c2ccc3ccccc3c2)on1)c1ccc(Cl)cc1 1775977193 WVTDMVKFXAXJLK-QFIPXVFZSA-N 419.912 5.181 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4C[C@@H]4c4cccc(F)c4)c3)n2)s1 1775978111 ZTRIUSAEKOADPH-MOPGFXCFSA-N 419.481 5.655 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCCCO2 1857524307 CPAQRVPTPVTARH-OYDXBIJKSA-N 400.603 5.468 0 50 HKAA O[C@@H](COc1ccc(-c2ccccc2)cc1)CN1CC(C2C3CC4CC(C3)CC2C4)C1 1875352845 RKOQYONPETXVEL-UTHBQWBYSA-N 417.593 5.097 0 50 HKAA O=C(Nc1cccc2c(NC(=O)NC3CCCCC3)cccc12)NC1CCCCC1 640600 XDLJSBLXGJHOMW-UHFFFAOYSA-N 408.546 5.748 0 50 HKAA CCN(CC)CCNC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12 2789344 FEYWCHSZOSNSSY-UHFFFAOYSA-N 419.569 5.008 0 50 HKAA CCCCc1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 2978804 MLDULQKVGGKSFT-UHFFFAOYSA-N 413.686 5.540 0 50 HKAA O=C(O)COc1ccc(N=Nc2ccc3cc(Br)ccc3c2O)cc1 4798867 QCURKLGNSOCWSK-UHFFFAOYSA-N 401.216 5.187 0 50 HKAA aggregator CC[C@@]1(C)C[C@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1 4814897 DRZWIKQELHNHHQ-LOSJGSFVSA-N 415.549 5.240 0 50 HKAA CCOc1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 4820926 SKBXRYISPKAZST-UHFFFAOYSA-N 400.503 6.128 0 50 HKAA CCN(Cc1ccccc1)C(=O)c1cccc(C(=O)N(CC)Cc2ccccc2)c1 4948055 KZXWTYJIEUOHQI-UHFFFAOYSA-N 400.522 5.011 0 50 HKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(N(C)C)cc3)C2)c(=O)o1 5783403 DFKDXSLPCQWBIQ-OAQYLSRUSA-N 406.507 5.078 0 50 HKAA biogenic Fc1cnc(Nc2cc(Cl)cc(Cl)c2)nc1Nc1cc(Cl)cc(Cl)c1 9234946 OIKHJIAAWNQYGU-UHFFFAOYSA-N 418.086 6.717 0 50 HKAA COc1ccc(-n2cc(CNCc3cccc(C)n3)c(-c3ccccc3Cl)n2)cc1 11938157 XZTPMIQBGQCKLR-UHFFFAOYSA-N 418.928 5.195 0 50 HKAA Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101054927 CZXVQJVCWMCNKX-DOQQYFFYSA-N 417.508 5.419 0 50 HKAA Cc1ccccc1Cc1nc(-c2ccc(N(C)C)cc2F)nn1[C@@H](C)C(F)(F)F 1875348075 IKASNKUGQDOUJO-AWEZNQCLSA-N 406.427 5.173 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1 666521 TWLJOZOGBNXJAM-UHFFFAOYSA-N 402.450 5.381 0 50 HKAA C[C@@H](NC(=O)c1ccc(COc2ccccc2Cl)cc1)c1ccc(C(C)(C)C)cc1 2731840 OCSQDEVLJKMZFA-GOSISDBHSA-N 421.968 6.708 0 50 HKAA CCOC(=O)[C@@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1 2976573 PPKSOTXJEITIKI-VWLOTQADSA-N 414.457 5.452 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(C2CCSCC2)CC1 11818156 JCITUUNODJHEOB-UHFFFAOYSA-N 419.594 5.381 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1Cc1ccc(F)cc1 11820527 VSVNKHNVIXCHNC-QHCPKHFHSA-N 405.473 5.006 0 50 HKAA O=C(NCc1cccs1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641286 XGJCDZDLBAFRKU-UHFFFAOYSA-N 401.447 5.141 0 50 HKAA Cc1cc(C)cc(OCCCOc2ccc(Cl)cc2/C=C2\SC(=O)NC2=O)c1 15857231 XSAZEISTASMFHU-UNOMPAQXSA-N 417.914 5.129 0 50 HKAA FC(F)(F)c1cc(C(F)(F)F)c2ccc(NCc3ccc(Cl)cc3)nc2n1 20218491 QPNKSLVIYZEVFC-UHFFFAOYSA-N 405.729 5.933 0 50 HKAA Cc1nn(-c2ccccc2F)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)c12 20603507 KIXNPDOXWQWFBH-UHFFFAOYSA-N 411.471 6.273 0 50 HKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20615570 YMSRHULJEILYAF-UHFFFAOYSA-N 407.848 6.189 0 50 HKAA COc1ccc([C@@H]2N=C(c3ccc(Cl)cc3)[C@@H]3[C@@H](c4ccccc4)N23)cc1OC 25586347 NFGMDTLOCXECTL-WOOZGKCQSA-N 404.897 5.284 0 50 HKAA Brc1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1 113875246 KHPNWZVLPLJEHH-UHFFFAOYSA-N 409.326 8.090 0 50 HKAA in-vitro c1ccc(C[C@H]2COC(C3(C4=N[C@@H](Cc5ccccc5)CO4)CCCCC3)=N2)cc1 139418658 JPJXGGLYDTXDOC-GOTSBHOMSA-N 402.538 5.017 0 50 HKAA C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CCCCO2 253497481 CPAQRVPTPVTARH-RYPXSJBXSA-N 400.603 5.468 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)Br)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 257348636 HKZMXCLHDQFECZ-OJFDXVCXSA-N 419.359 5.171 0 50 HKAA CC(C)CCNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(F)cc1)CCC2 2332237345 VOWNWIDXVLNVLF-MNDPQUGUSA-N 402.513 6.027 0 50 HKAA Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 607934 MPIPASJGOJYODL-GOSISDBHSA-N 416.135 6.455 0 50 HKAA biogenic,world Cc1ccc(C(C)C)c(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)c1 666950 FLDADENQQIFMAI-UHFFFAOYSA-N 406.595 5.923 0 50 HKAA Cc1csc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)n1 995322 GTPPDKBNMGPPIM-UHFFFAOYSA-N 424.323 5.682 0 50 HKAA COC(=O)Cc1c(C)c2ccc(OCc3c(Cl)cccc3Cl)c(C)c2oc1=O 2214806 YEOGALSAYGOEPS-UHFFFAOYSA-N 421.276 5.011 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)COc4ccccc4Cl)ccc3o2)cc1C 2825649 GTMZDCHPFLLQOD-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA CCc1ccc([C@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859288 XUWDRMQTCWQRCK-VWLOTQADSA-N 423.512 5.718 0 50 HKAA O=C(NCc1c(OC(=O)c2ccc(Cl)cc2)ccc2ccccc12)c1ccccc1 2885461 HXAOZGCTSLMWEP-UHFFFAOYSA-N 415.876 5.642 0 50 HKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(OC)c3ccccc13)Nc1ccccc1-2 2978120 IHFMKDKOWHXLSM-NRFANRHFSA-N 416.506 5.316 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1C 2982500 FZRUSGQNHJMROI-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA COc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Cl)c1OCc1ccccc1 4845257 GCEUWHZEJLXUMQ-ZRDIBKRKSA-N 417.892 6.352 0 50 HKAA CCC(=O)N[C@@H](C)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 11913524 CXDAYWCAAWYZGN-AWEZNQCLSA-N 406.983 5.180 0 50 HKAA Cc1nc2c(-c3ccccc3)c(C)nn2c(NCc2ccccn2)c1Cc1ccccc1 12374424 OKTNECLYFJQXJA-UHFFFAOYSA-N 419.532 5.611 0 50 HKAA O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 12439559 KTQRBLMUFWGJAE-VWLOTQADSA-N 415.924 5.323 0 50 HKAA O=C(N[C@@H](NCCc1ccccc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 19774962 OGFMYUMMABBOAC-HXUWFJFHSA-N 421.755 5.098 0 50 HKAA C[C@H](NC(=O)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1cncs1 170607755 JVJSAFXNLQSFON-NSHDSACASA-N 420.321 5.193 0 50 HKAA Cc1oc2ccc(OCc3cccc(Br)c3)cc2c1C(=O)OC(C)C 623897 NTQIJQYFXAEIHS-UHFFFAOYSA-N 403.272 5.648 0 50 HKAA biogenic CC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)[C@@H]1CCCO1 668750 IUVKQYFSGMKRFX-SFHVURJKSA-N 401.528 5.221 0 50 HKAA COc1ccc(-c2nc3n(n2)C(=O)C[C@H](c2ccc(Cl)c(Cl)c2)S3)cc1 1123337 OFMWMMDTVXRKLC-OAHLLOKOSA-N 406.294 5.138 0 50 HKAA COc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1Br 1133051 OAVWNMVVZQBVHA-UHFFFAOYSA-N 421.291 5.281 0 50 HKAA Cc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 1160076 CGYJSAAINAUJKL-FQEVSTJZSA-N 402.479 5.235 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc(Cl)ccc1OC 1198183 BYSAPUOOXZYGLS-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2 2079829 HMSIJAXPVPQLLF-ANUWBXLYSA-N 404.539 5.665 0 50 HKAA Cc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 2322569 YKYPWFUDYKYSRO-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 4423241 JBVMWQGUBAHNJH-HDDXYUSQSA-N 401.572 5.205 0 50 HKAA CC[C@H](Cc1ccccc1)NC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1 5145249 ZFZCFKCWDZTJGD-HXUWFJFHSA-N 407.583 5.284 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cc(Cl)ccc3n2)s1 6710274 BULXTJIVMIPIPH-KBPBESRZSA-N 414.958 5.429 0 50 HKAA Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)s1 11821696 PNJHAAQLPRCKAM-UHFFFAOYSA-N 407.539 5.095 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)N1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 12297723 RZZNCNYIVVCSAP-OAHLLOKOSA-N 424.850 5.794 0 50 HKAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 20573159 HTFVZBKPQHAPMW-MRXNPFEDSA-N 415.942 6.447 0 50 HKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(C45CC6CC(CC(C6)C4)C5)nc32)cc1 20604384 COISIMWHGWZHFF-UHFFFAOYSA-N 415.434 6.046 0 50 HKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 28064954 BSMKGMCBGGOAIX-NRFANRHFSA-N 417.559 6.236 0 50 HKAA COc1ccccc1CN(Cc1cccnc1)Cc1cc(F)c(OC)c(Cl)c1 55211208 BFZJGWYKPSMOIU-UHFFFAOYSA-N 400.881 5.094 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2OC)cc1 253613475 JVQWMKAWQHFTFL-DHLKQENFSA-N 400.478 5.336 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)(C)C)no2)cc1 334162517 PBOPTYQMNITEKC-FQEVSTJZSA-N 416.481 5.217 0 50 HKAA Cn1c(C(=O)Nc2ccc(NC(=O)C(C)(C)C)c(Cl)c2)cc2c(Cl)cccc21 952986171 FPNAMLMYVNASBK-UHFFFAOYSA-N 418.324 5.722 0 50 HKAA CCOc1cc(C(=O)N[C@@H](C)c2nc(-c3ccc(Cl)cc3)c(C)s2)ccn1 1875317739 CBQYKADOVPGFJU-LBPRGKRZSA-N 401.919 5.057 0 50 HKAA Cc1ncn(Cc2cccc(NC(=O)C3(c4cccc(Cl)c4F)CCC3)c2)c1C 2325741044 FOHRAIDSHLLTAH-UHFFFAOYSA-N 411.908 5.401 0 50 HKAA Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1 625336 ILXPAZADFOFIPN-UHFFFAOYSA-N 423.925 6.481 0 50 HKAA CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc(C(C)(C)C)cc3)cc2)cc1 662931 JUEUCQVGQPHXOJ-UHFFFAOYSA-N 416.521 5.774 0 50 HKAA Cc1nn(C)c(C(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)c1Cl 679994 NOYFJXDYHLNBAR-UHFFFAOYSA-N 401.706 5.065 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(O)cc1 936522 XRVZQWLTUVVSTR-UHFFFAOYSA-N 401.871 5.203 0 50 HKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1Cl 1167622 SSRFEBNQZDYKRV-UHFFFAOYSA-N 420.896 6.533 0 50 HKAA Cc1cc(NC(=O)/C=C/c2cccc(Oc3ccccc3)c2)ccc1Br 2521028 CYBABSZUNJQWCY-JLHYYAGUSA-N 408.295 6.202 0 50 HKAA CCc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 2542294 WHHGDRWNLWDZGL-CLJLJLNGSA-N 420.516 5.362 0 50 HKAA COc1cc(C=O)ccc1OCCCCOc1cc(C)c(C)cc1Br 2983750 UVDOJHGUNOEKGN-UHFFFAOYSA-N 407.304 5.125 0 50 HKAA Cc1ccc(NC(=O)C[C@@H](c2ccc(F)cc2)N2Cc3ccccc3C2=O)cc1C 8593137 YLOWDSTZZVRWLV-QHCPKHFHSA-N 402.469 5.168 0 50 HKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 12150667 MCKYFIBRYHNAPJ-ZEQKJWHPSA-N 420.597 5.340 0 50 HKAA COc1cccc(-c2nc(CN(C)Cc3cccc(C(F)(F)F)c3)c(C)o2)c1OC 12455888 GNGPCHCDTPLUCY-UHFFFAOYSA-N 420.431 5.318 0 50 HKAA Cc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3ccccc3-c3ccco3)C2)o1 12463683 DWVRAVVHNJNEEV-HXUWFJFHSA-N 406.526 5.157 0 50 HKAA C=Cc1ccc(C(=O)N2CCOc3ccc([C@@H](O)CCc4ccccc4)cc3C2)cc1 14990298 CEKBFVUKWLHNQN-VWLOTQADSA-N 413.517 5.031 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509490 MXCBVYDXKBZYPQ-DTQAZKPQSA-N 416.952 5.287 0 50 HKAA O=C(Nc1ccc2c(c1)CCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20509530 ABPJDTCPABFDHS-UHFFFAOYSA-N 411.549 5.114 0 50 HKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C(=O)C=C[C@@]34C)[C@@H]12 25549716 BVLATQJWOBJIGT-JRMSDDHXSA-N 424.713 8.089 0 50 HKAA O=c1c(CN2CCN(c3cccc(Cl)c3)CC2)coc2c(Cl)cc(Cl)cc12 55292323 HCRRWWGPDRINHI-UHFFFAOYSA-N 423.727 5.075 0 50 HKAA aggregator FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1 115705166 JGWRKYUXBBNENE-UHFFFAOYSA-N 417.822 5.228 0 50 HKAA investigational Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(C(C)C)cc3)C2)c(O)o1 138137088 WODHRZPTYSCDKH-JOCHJYFZSA-N 405.519 6.135 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2 1849013402 KWVISVAMQJWJSZ-GWHNFDFHSA-N 413.646 5.287 0 50 HKAA biogenic Cc1c(CC(Cl)(Cl)Cl)c2c(n1-c1cccc(F)c1)CC(C)(C)CC2=O 718597 BKNJJZFYPBVNDW-UHFFFAOYSA-N 402.724 5.993 0 50 HKAA O=C(CCC(=O)Nc1cccc(C(F)(F)F)c1)Nc1cccc(C(F)(F)F)c1 998670 UDMCKZGLQOIFEQ-UHFFFAOYSA-N 404.310 5.082 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(CCc2ccccc2)s1 1153434 KIDGQUNOCCPGOZ-GFCCVEGCSA-N 422.337 5.036 0 50 HKAA CC(C)c1ccc2oc(-c3cc(NC(=O)/C=C/c4ccco4)ccc3Cl)nc2c1 1154773 IZQUMGPFRKGUAG-JXMROGBWSA-N 406.869 6.517 0 50 HKAA CCCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1-c1ccc(OC)cc1 2089693 BNLLIKFRVJRXBT-UHFFFAOYSA-N 424.522 5.943 0 50 HKAA COc1ccc([C@@H]2CC(c3ccccc3)=C[C@@](O)(C(C)(C)C)[C@@H]2C(=O)C(C)(C)C)cc1 12381224 BLCORHYSCGUWJY-QONNDPFASA-N 420.593 6.275 0 50 HKAA Cc1ccsc1/C=c1\sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 15218269 LIZAVMADENZOMC-RGEXLXHISA-N 400.528 5.008 0 50 HKAA CCOC(=O)CCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 117838496 ONLALSUKFZIEHF-UHFFFAOYSA-N 410.517 5.219 0 50 HKAA COc1cccc([C@@H]2CC(c3cccc(C)c3)=NN2C(=O)c2ccccc2Cl)c1 252498490 RDDPVKFUJGYLGC-QHCPKHFHSA-N 404.897 5.649 0 50 HKAA O=C(NC1(Cc2nc3ccccc3[nH]2)CCCCC1)c1ccc(Cl)c(Cl)c1 1857798293 GTXZOLJQCIJJJV-UHFFFAOYSA-N 402.325 5.545 0 50 HKAA CN(C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1cccc(O)c1 1875290049 MEFCGAJNGUPTPV-UHFFFAOYSA-N 416.403 5.142 0 50 HKAA COC(=O)c1ccccc1Cc1nc(C2(c3ccc(C(C)(C)C)cc3)CCC2)no1 1875343874 XKTRZUMQIZXSFZ-UHFFFAOYSA-N 404.510 5.215 0 50 HKAA O=C(Nc1ccc(NCc2cnn(-c3ccccc3F)c2)cc1)OCc1ccccc1 1875358822 KWHWUEXGHONRHZ-UHFFFAOYSA-N 416.456 5.372 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)c(C)c1 1113815 DYDRUESTXVFUJL-UHFFFAOYSA-N 421.544 5.481 0 50 HKAA COc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCC4)cc1 2183138 PYVICYZPOHDTOC-UHFFFAOYSA-N 420.559 5.237 0 50 HKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)[C@@H](C(=O)O)C1 2735712 VMAZEXAWOXKIRK-CVEARBPZSA-N 404.919 5.158 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc3ccccc3c2)cc1 2753086 RWHDKVMKIUBCAN-UHFFFAOYSA-N 411.457 5.458 0 50 HKAA O=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CNc1cc(Cl)ccc1Cl 3101175 TXMHVWADJQXTGM-CHHVJCJISA-N 413.713 5.753 0 50 HKAA Clc1ccc(C2=NN(c3ccc(Br)cc3)[C@@H](c3cccs3)C2)cc1 4010606 AZKQSBIHAVNHMM-GOSISDBHSA-N 417.759 6.520 0 50 HKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1 4632169 ZWATUJANPIJYIN-RUZDIDTESA-N 422.532 5.889 0 50 HKAA COc1ccc(-c2c(C)sc3nc(C(=O)c4ccccc4)c(-c4ccccc4)n23)cc1 5297771 LWZHSBOALCUGJI-UHFFFAOYSA-N 424.525 6.278 0 50 HKAA Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccn2)cc1 6400792 XVDFHQQNPZNFSJ-UHFFFAOYSA-N 407.564 5.119 0 50 HKAA O=c1oc(-c2cccc(Cl)c2)nc2scc(-c3ccc(Br)cc3)c12 8400229 VWXONUQIUTWVTB-UHFFFAOYSA-N 418.699 5.999 0 50 HKAA COc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1cc2ccccc2o1 9320257 RKXPOWXNNKOYDU-UHFFFAOYSA-N 420.852 5.599 0 50 HKAA O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12027762 ASEDWMKNXJGSIG-QFIPXVFZSA-N 421.422 5.370 0 50 HKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)c(Cl)c1 12194770 VYDIEPHOVHAUKW-XLIONFOSSA-N 419.695 6.482 0 50 HKAA CS[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 43758886 CSDNFDRMMGNTCT-MVIZORQYSA-N 416.759 8.759 0 50 HKAA Cc1noc2nc(C(C)C)cc(C(=O)N[C@@H]3CCCc4c3[nH]c3c(Cl)cccc43)c12 169774026 ZXIDOGFFVPNQET-QGZVFWFLSA-N 422.916 5.597 0 50 HKAA CCN(CC)CCOc1ccccc1NC(=O)c1c[nH]cc1-c1ccc(Cl)s1 170619874 SHMFDILODHDHKY-UHFFFAOYSA-N 417.962 5.370 0 50 HKAA COc1ccc2cc(Cc3nc(-c4ccc(CN(C)C)cc4)nn3C3CC3)ccc2c1 1875347795 SOIRGRQRCKPRLY-UHFFFAOYSA-N 412.537 5.094 0 50 HKAA O=C(O)Cc1sc(Nc2ccccc2F)nc1-c1ccc(Oc2ccccc2)cc1 657580 MEKOPPMKAFJRKX-UHFFFAOYSA-N 420.465 6.112 0 50 HKAA O=C(Sc1ccc(Oc2ccc(SC(=O)c3ccco3)cc2)cc1)c1ccco1 851650 RGCRFFFCKNGAAT-UHFFFAOYSA-N 422.483 6.530 0 50 HKAA COc1ccc(C(=O)CSc2nnc(-c3cccc(C)c3)n2-c2ccccc2)cc1 1059277 ZATMDZWXPUHBAO-UHFFFAOYSA-N 415.518 5.226 0 50 HKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(COc3ccccc3F)s2)cc1 1179282 KQMKFMBSMLQYIK-UHFFFAOYSA-N 400.479 5.198 0 50 HKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1 1182453 FCYUOLKDUVVDJS-UHFFFAOYSA-N 416.843 5.031 0 50 HKAA CCCNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(Cl)cc1Cl 2182466 FUJNDULAEILLNQ-UHFFFAOYSA-N 420.123 5.692 0 50 HKAA O=C(Nc1ccccc1F)c1cc(-c2cccc(Br)c2)nc2ccccc12 2737861 KITQBDGZNUXTJJ-UHFFFAOYSA-N 421.269 6.056 0 50 HKAA O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(Cl)cc1 2869836 WRIOBUMZKXELRQ-VULFUBBASA-N 418.859 5.096 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1Cl 2951105 XPHBKUFWVABBBG-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccc(F)c1 2979120 YADCEAJHHVAXGB-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA CC[C@]1(C)C[C@](CCN(Cc2ccc(Cl)cc2)C(C)=O)(c2ccccc2)CCO1 5028139 SEDUJWPTPLVMLK-JWQCQUIFSA-N 413.989 5.996 0 50 HKAA biogenic Cc1nn2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc2c1Br 6527036 RCXNKEHRGQULHS-UHFFFAOYSA-N 414.269 5.287 0 50 HKAA CC[C@@H](NC(=O)c1cc(C)nc2c1c(C)nn2C(C)C)C12CC3CC(CC(C3)C1)C2 13961372 GPAGXPRATHKPIZ-YVXFQLMNSA-N 408.590 5.354 0 50 HKAA N=c1oc2ccc(Br)cc2cc1C(=O)Nc1cccc(Cl)c1Cl 17089079 JWNAJTSASFFKPV-UHFFFAOYSA-N 412.070 5.234 0 50 HKAA COC1=CC2=CC(=O)[C@H]3[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 36371715 GVCDWLNEOQUVPM-GFNHHNBKSA-N 412.658 7.347 0 50 HKAA COc1cc(-c2cccs2)cc2c1OCCN(Cc1nc3ccccc3s1)C2 55090759 MSNBNXDDXRMOQK-UHFFFAOYSA-N 408.548 5.428 0 50 HKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccccc4C)cc3OC)C2)c1 55182559 WZACGLISPQQQGN-UHFFFAOYSA-N 419.521 5.082 0 50 HKAA O=C(NCc1coc2c(Cl)c(Cl)ccc12)Nc1ncc(C(F)(F)F)s1 1875366726 DBIMCCFRFWNKQG-UHFFFAOYSA-N 410.204 5.537 0 50 HKAA O=C1N(Cc2ccccc2Cl)c2ccc(Cl)cc2[C@]1(O)c1c[nH]c2ccccc12 1112164 JYAJRIRVAAEMRO-QHCPKHFHSA-N 423.299 5.257 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)sc(C)c1C 1120310 MSSBIKLQMJRUBT-UHFFFAOYSA-N 402.299 5.109 0 50 HKAA O=C(Oc1c(-c2ccc(Cl)cc2Cl)oc2ccccc2c1=O)c1cccnc1 1978843 WHQUHHFMZSNPEJ-UHFFFAOYSA-N 412.228 5.381 0 50 HKAA COCc1cc(C(C)(C)C)c(OC(=O)Nc2ccc3ccccc3c2)c(C(C)(C)C)c1 2143429 WXWSSFAYRXTAMD-UHFFFAOYSA-N 419.565 7.192 0 50 HKAA CC(C)c1ccccc1OCCNC(=O)CC1c2ccccc2Oc2ccccc21 2190417 NQQSOBKCQOEYMC-UHFFFAOYSA-N 401.506 5.633 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1 2304589 TZYBUEJOCQOKFL-IERDGZPVSA-N 421.338 6.041 0 50 HKAA O=C(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl 2522849 WMUFBMFZOHGUPA-UHFFFAOYSA-N 411.710 6.229 0 50 HKAA in-vitro CCOc1cccc(C(=O)Nc2sc(C)c(-c3cc(C)ccc3C)c2C(=O)OC)c1 2756453 NGWLDEZQWLQFRE-UHFFFAOYSA-N 423.534 5.778 0 50 HKAA O=C(NCc1ccco1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 2810741 NKRWCSTVPWNGMB-UHFFFAOYSA-N 417.515 5.610 0 50 HKAA CCCCSc1nnc2n(CCCC)c3c(c(=O)n12)C(C)(C)Cc1ccccc1-3 2841036 CLCFSKSTYMJKCH-UHFFFAOYSA-N 410.587 5.084 0 50 HKAA Cc1ccc2sc(-c3ccc(NC(=O)c4cncc(Br)c4)cc3)nc2c1 2852019 LMPNRUMJILRGFA-UHFFFAOYSA-N 424.323 5.682 0 50 HKAA O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCCC2)c1ccccc1F 2974796 XHNVHKZCODFBIN-UHFFFAOYSA-N 422.525 5.338 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 3002536 XIQLYFHPYWGBHI-UHFFFAOYSA-N 408.910 6.186 0 50 HKAA C[C@H]1C[C@@H](OC(=O)c2ccccc2C(=O)O[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 4578987 ATHBXDPWCKSOLE-VNTMZGSJSA-N 414.586 6.430 0 50 HKAA COc1ccc(-n2c(/C=C/c3c(C)[nH]c4ccccc34)nc3ccccc3c2=O)cc1 4725817 DRSXHNGWDUPJKH-FOCLMDBBSA-N 407.473 5.354 0 50 HKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1 4911334 NRZNLPXSHGDAGD-FQEVSTJZSA-N 407.554 6.068 0 50 HKAA O=C1N[C@H](c2cn(Cc3ccc(Cl)cc3)nc2-c2ccccc2)Nc2ccccc21 6644338 CIUZVEMGEDOOFQ-HSZRJFAPSA-N 414.896 5.106 0 50 HKAA Cc1cc(NC(=S)Nc2ccc(Br)cc2)ccc1Br 13736934 CKBDJVJAGSRRSB-UHFFFAOYSA-N 400.139 5.329 0 50 HKAA Cc1ccc2oc(C(=O)N3CCCN(c4nc5ccccc5s4)CC3)c(C)c2c1 14979676 ULLBKBIARLYOSA-UHFFFAOYSA-N 405.523 5.012 0 50 HKAA CCCCN(CCCC)Cc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2 18207302 NNSHJJMCCZEKNN-UHFFFAOYSA-N 407.602 5.597 0 50 HKAA O=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)N1C(=O)OC[C@H]1c1ccccc1 25572677 LZMYNXHWLOJCFQ-DACFSCGWSA-N 422.484 5.423 0 50 HKAA CC[C@](C)(CC(=O)NCC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)c1ccccc1 247863439 HFPBLUHWOVFWSL-KSCKTEMCSA-N 421.625 6.240 0 50 HKAA C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253534630 GMBQZIIUCVWOCD-XJLRFDJMSA-N 416.646 5.794 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253614919 JQMQKOQOLPGBBE-OERNKKKFSA-N 402.663 6.648 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2C2(C)OCCO2)C1 257347478 IXDXUHKVPQMDIH-JELZRBBFSA-N 404.591 5.340 0 50 HKAA COc1ccc2cc(CNCc3cccc4ccccc34)c(-c3ccsc3)nc2c1 299768583 OLLFNGNMUPRHSI-UHFFFAOYSA-N 410.542 6.415 0 50 HKAA C[C@H](NC(=O)N1CCC[C@@]1(C)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(F)c1 1875305862 KRMAGARFFTXHOZ-RBZFPXEDSA-N 412.402 5.765 0 50 HKAA COc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C(N)=O)cc1 649577 BZNANUVIOHHQKB-UHFFFAOYSA-N 421.305 5.082 0 50 HKAA aggregator O=C(Nc1c(C(=O)C2CC2)oc2ccc(Cl)cc12)c1ccc(C(F)(F)F)cc1 718380 PBEPMGCXOXYURE-UHFFFAOYSA-N 407.775 5.950 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 1158473 NNIWLQYVHRCIOO-UHFFFAOYSA-N 407.720 5.407 0 50 HKAA CCOc1cccc(C(=O)Nc2ccc3nn(-c4cccc5ccccc45)nc3c2)c1 1168508 JLMAPRDKJPIWTN-UHFFFAOYSA-N 408.461 5.225 0 50 HKAA Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(Br)c1 1879395 SWGBESCIAYHCIK-UHFFFAOYSA-N 417.130 5.862 0 50 HKAA CCCCC(=O)N(c1ccc(C)cc1)c1nc(-c2ccc(OCC)cc2)c(C)s1 2838862 NBGFGMNBLQGUQL-UHFFFAOYSA-N 408.567 6.681 0 50 HKAA CCSc1nc(Cc2ccccc2)nc2c1C1(CCCCC1)Cc1ccccc1-2 3158250 FNXKZWKQCHDEKK-UHFFFAOYSA-N 400.591 6.604 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)oc2cc1C 5105927 ZJUOJVCVXDEOEK-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1ccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc1 5578590 MYBVFDLXEHKLBT-UHFFFAOYSA-N 414.549 5.402 0 50 HKAA Cc1cccc(N2C[C@H](c3nc4ccccc4n3CCC3CCCCC3)CC2=O)c1 8466165 QTOSBASDCNVGDI-OAQYLSRUSA-N 401.554 5.836 0 50 HKAA C[C@@H](CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1)c1ccccc1 23128509 FEIRWQIDRZYOKE-KRWDZBQOSA-N 416.546 5.667 0 50 HKAA O=C(Nc1cccc(Oc2cnccn2)c1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 170640148 LSTMJRFQIDBZSY-UHFFFAOYSA-N 421.378 5.606 0 50 HKAA COc1ccc([C@H]2CC(c3c(O)oc(C)cc3=O)=Nc3ccccc3S2)cc1OC 198233267 PVPIUEVXUHMDDF-OAQYLSRUSA-N 423.490 5.029 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]12C 257349223 MORIJPBWWVLFCE-HQRSDJMJSA-N 400.691 7.779 0 50 HKAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)NCCc1c[nH]c2ccccc12 263588808 YPRMVUWTIBIHBH-AREMUKBSSA-N 407.517 5.461 0 50 HKAA O=C(Nc1sc([C@@H]2C[C@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1 1857798766 AHYIEDSJPJQDDM-LEWJYISDSA-N 414.505 6.473 0 50 HKAA O=[S@@](Cc1ccccc1)Cc1cccc(NCc2ccc(C3CCCC3)cc2)c1 1875268848 LZEDDBLVFUMQHN-LJAQVGFWSA-N 403.591 6.405 0 50 HKAA Cc1c(C(F)(F)F)n[nH]c1CN(C)[C@H]1CCSc2ccc(Br)cc21 1875320728 WMTUAACFULXANC-ZDUSSCGKSA-N 420.298 5.168 0 50 HKAA CC[C@@H](CNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1)Oc1cccc(C)c1 1875327638 CPSXORRNZUBAPY-QFIPXVFZSA-N 414.509 5.313 0 50 HKAA C[C@](CC1=CCCCC1)(NC(=O)c1cc2ccc(C(F)(F)F)cc2s1)C(=O)O 2325826992 RHXGQJDRZMCBIN-LJQANCHMSA-N 411.445 5.384 0 50 HKAA COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720674 ZXNWFRRLSSTQHE-LOSJGSFVSA-N 417.505 5.165 0 50 HKAA CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 1158683 LAYAOYCFPZPDSN-GOSISDBHSA-N 420.365 5.042 0 50 HKAA Cc1ccc(C(=O)[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 1840259 FEDPZWQLFDIRHM-NDEPHWFRSA-N 420.508 6.294 0 50 HKAA Fc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 2073739 WBVPERRIVPBGPD-OAQYLSRUSA-N 416.481 5.473 0 50 HKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)[C@H](C(=O)O)C1 2735710 VMAZEXAWOXKIRK-HZPDHXFCSA-N 404.919 5.158 0 50 HKAA CCOc1ccccc1C(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCCC2 2745719 TXCXMTDVGDPEKO-UHFFFAOYSA-N 401.528 5.233 0 50 HKAA CCOc1cccc(C(=O)Nc2ccc(C)cc2NC(=O)c2cccc(OCC)c2)c1 2873904 QEVVOHZJZKWVBO-UHFFFAOYSA-N 418.493 5.297 0 50 HKAA O=C(Nc1sc2c(c1C(=O)N1CCCCCC1)CCCCC2)c1ccccc1F 2974436 OPIXUULBSGBVBB-UHFFFAOYSA-N 414.546 5.425 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc(F)cc1 2982910 VEXLPFNSQUHIID-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@H]1CCn1cccn1 12209995 CBPNDLQNMQDRAC-NRFANRHFSA-N 400.526 5.445 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)n1 20453497 DQZMTNIMCWXZMH-MRXNPFEDSA-N 415.434 5.388 0 50 HKAA CCCC[C@H](CC)COC(=O)c1ccc(O)cc1C(=O)OC[C@@H](CC)CCCC 222982539 VEVSWAORWXDMCH-OALUTQOASA-N 406.563 6.139 0 50 HKAA CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@@H](OC(=O)CC)[C@@]4(C)CC[C@@H]32)C1 253500201 ZDDFOEZPFDWEQS-RPDDOQIOSA-N 402.575 5.593 0 50 HKAA biogenic C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CN2 257359022 XYNPYHXGMWJBLV-MUKVJLAESA-N 415.662 5.367 0 50 HKAA O=C(Nc1ccc(I)cc1)c1sc2ccccc2c1Cl 637116 CVNKGCFIDSQECS-UHFFFAOYSA-N 413.667 5.412 0 50 HKAA O=C(NC[C@@H](c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1 836877 FHHNSSGZEIVGMS-QHCPKHFHSA-N 401.897 5.223 0 50 HKAA CCc1ccc(Oc2coc3cc(OC(=O)c4ccc(OC)cc4)ccc3c2=O)cc1 950729 XGBPOXPJRNHZTQ-UHFFFAOYSA-N 416.429 5.376 0 50 HKAA O=C(Nc1sc2c(c1C(=O)N1CCCCCC1)CCCC2)c1ccccc1F 1212640 RXAWMEIKDJUNOT-UHFFFAOYSA-N 400.519 5.035 0 50 HKAA COc1ccc(CN(CC[C@@H](c2ccccc2)c2ccco2)C(=O)c2ccoc2)cc1 2826899 KKPUZWPGDJLPSY-DEOSSOPVSA-N 415.489 5.746 0 50 HKAA COc1ccc(/C=C(/C(=O)NCCSc2ccc(Cl)cc2)c2ccccc2)cc1 2990825 DEOPEXWCCGHLFM-HAVVHWLPSA-N 423.965 5.798 0 50 HKAA CC(=O)c1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 11718492 ZSOBCWAOIQLCMA-QGZVFWFLSA-N 418.415 5.035 0 50 HKAA CCCC[C@H](CC)COP(OC[C@@H](CC)CCCC)OC[C@H](CC)CCCC 18054593 ILLOBGFGKYTZRO-KMDXXIMOSA-N 418.643 8.912 0 50 HKAA CCn1c(-c2ccccc2)c(-c2ccccc2)s/c1=N/c1cccc2ccccc12 102300248 OOUYSMRPKWHUDA-BYYHNAKLSA-N 406.554 7.289 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1cccc(N2CCCCCC2)c1 170637021 GRJWOIUFTFXGCC-UHFFFAOYSA-N 406.505 5.261 0 50 HKAA COc1ccc([C@H](C)CC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1 476817489 HMTJKGWIJYDELJ-HXOBKFHXSA-N 421.516 5.472 0 50 HKAA CC1(C)CN(C(=O)c2ccc3ncccc3c2)C[C@H](c2cccc(C(F)(F)F)c2)O1 497854966 YIFDISNBBGKJKI-HXUWFJFHSA-N 414.427 5.246 0 50 HKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)C1=CSCS1 2325825633 XQZZGLXPLGVMJQ-GOSISDBHSA-N 424.374 5.413 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)cc1Cl 623341 LMOWQMGYXKHRRK-UHFFFAOYSA-N 419.230 5.101 0 50 HKAA COc1ccc(-c2cc(OC(=O)c3ccccc3F)c3c(C)oc(C)c3c(=O)c2)cc1 1106315 JIOQWWIETXYSEK-UHFFFAOYSA-N 418.420 5.444 0 50 HKAA Cc1ccc(-n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1 1144985 VBOWMXGXBGCSRK-RTBURBONSA-N 420.582 5.124 0 50 HKAA COc1ccc(C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2364838 WLVDBHJKKITRJL-UHFFFAOYSA-N 406.821 5.341 0 50 HKAA biogenic COc1ccc(CNCC[C@@H](c2ccc(C)cc2)[C@@H]2CCOC(C)(C)C2)cc1OC 2810394 JDMQXNFPAAYYAJ-PKTZIBPZSA-N 411.586 5.481 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)c1ccc(Cl)cc1 2863211 RGECMZKRFZZOFM-UHFFFAOYSA-N 411.958 6.079 0 50 HKAA COc1ccc(C(=O)C[C@@H](C(C)C)[C@H](C=C(C)C)C(=O)c2ccc(OC)cc2)cc1 2883910 AONJIZKDDQFWRD-ZEQRLZLVSA-N 408.538 6.014 0 50 HKAA biogenic COc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 3105086 BZSRIABPHWUAHQ-UHFFFAOYSA-N 406.532 5.850 0 50 HKAA c1ccc(Cn2c(-c3ccccc3)cc3c2[C@H](c2ccccc2)Oc2ccccc2-3)cc1 3185612 TXCRPSSBZSPFPF-PMERELPUSA-N 413.520 7.352 0 50 HKAA CCCSc1ccccc1N1CCN(CCC[C@H](O)c2ccc(Cl)cc2)CC1 96026889 IYMOODJKUHAUQN-QFIPXVFZSA-N 419.034 5.478 0 50 HKAA Brc1ccc(-c2cs/c(=N/c3ccccn3)n2-c2ccccc2)cc1 100407906 BVVVYOMZJNFEHM-BSYVCWPDSA-N 408.324 5.596 0 50 HKAA Cc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1 253412758 RXTPBERNZNYWSC-CQSZACIVSA-N 422.820 5.161 0 50 HKAA biogenic Cc1ccc2cc(CN[C@H](CC(C)(C)C)c3cccnc3)c(N3CCOCC3)nc2c1 952967615 KIPZYFWDYNNMGY-XMMPIXPASA-N 418.585 5.042 0 50 HKAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(F)cc3)on2)c2ccccn2)cc1 1775975997 HYXKQSBQHBJAAL-UHFFFAOYSA-N 401.441 5.285 0 50 HKAA C(=C(/c1nc2ccccc2[nH]1)c1nc2ccccc2s1)\c1cccc2c1CCCC2 1875318545 RULICCSWSCPMIQ-SILNSSARSA-N 407.542 6.640 0 50 HKAA CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1Nc1ccc(NC(C)=O)cc1 645725 QUGSULWLISKZJY-UHFFFAOYSA-N 417.387 5.132 0 50 HKAA COc1ccc(-c2c(C)oc3cc(OCC(=O)c4ccccc4)ccc3c2=O)cc1 728060 BFSBHYVZCICYAU-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic O=C(Nc1ccc(C(=O)OCc2ccccc2Br)cc1)c1ccccc1 1066602 WEXRLPICDBKORN-UHFFFAOYSA-N 410.267 5.058 0 50 HKAA CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Cl)c2)C1=O 1181237 CXZWBVGGSKJOGL-WQRHYEAKSA-N 405.878 5.504 0 50 HKAA O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)C(c1ccccc1)c1ccccc1 1908498 XDKZDZFCEXQYSN-UHFFFAOYSA-N 418.949 6.158 0 50 HKAA COc1ccc(C2=NN(c3cc(Cl)ccc3Cl)[C@@H](c3ccc(F)cc3)C2)cc1 4011346 BUWHKYXVZSWQFM-OAQYLSRUSA-N 415.295 6.497 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2cn(C)nc2C)c(C)s1 11874785 LBNCIEAOOBDLDW-UHFFFAOYSA-N 423.561 5.031 0 50 HKAA Cc1ccsc1C(=O)N1CCC[C@@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12469927 MQMCNHGOTFXUKO-IBGZPJMESA-N 418.562 5.006 0 50 HKAA Cc1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1C 13746009 BLDLLYJPCOOWBB-UHFFFAOYSA-N 402.317 5.833 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccc(C)cc2[C@@H](c2ccccc2)C[C@H]1C)c1ccccc1 16225239 ROAYLNQSSLPWTL-RTGAMMJTSA-N 413.517 5.557 0 50 HKAA CCOc1ccc([C@H](Nc2ccc(C)cc2)[P@@](=O)(O)Oc2ccccc2O)cc1 22014831 MVYKQYRCPPCIJV-JOCHJYFZSA-N 413.410 5.474 0 50 HKAA Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2c(C)cccc2C(=O)N2CCCC2)o1 170634730 CDHYBZSVBPHELI-FQEVSTJZSA-N 409.530 5.282 0 50 HKAA Clc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1 217473139 RREZXVNHMVSZGG-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3nc(-c4ccc(C)cc4C)c(C)s3)C(=O)[C@H]21 229924548 WHIOHBGYSHOOBF-HNBVOPMISA-N 406.551 5.217 0 50 HKAA COc1cc2c(cc1CNC(=S)Nc1c(C(C)C)cccc1C(C)C)O[C@H](C)C2 2325862562 ZDASFPKPGACQFV-MRXNPFEDSA-N 412.599 5.752 0 50 HKAA O=C(NCC1CCCCC1)c1ccc(Cl)cc1SCc1cn2ccccc2n1 2325895292 SYJWQUQVWVEXJQ-UHFFFAOYSA-N 413.974 5.590 0 50 HKAA CC(C)OC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CCCC2 653564 IQAVUHLLLDDGGK-UHFFFAOYSA-N 409.454 5.046 0 50 HKAA CCc1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 958138 IWPQVSXOZOFFLU-UHFFFAOYSA-N 408.885 5.172 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 1067340 ABAPVCQZQVSZNX-UHFFFAOYSA-N 416.521 5.562 0 50 HKAA CCN(CC)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 1184312 CTXSJVJETBVUBP-UHFFFAOYSA-N 403.309 6.352 0 50 HKAA Cc1cccc(C)c1OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C 1706861 QLORRTLBSJTMSN-UHFFFAOYSA-N 410.450 7.182 0 50 HKAA COc1ccc2nc(SCCOC(=O)c3cccc4ccccc34)nc(C)c2c1 2276639 UUAWQXIIITZAMK-UHFFFAOYSA-N 404.491 5.049 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(C4CCCCC4)cc3)s2)cc1 2351641 NYHCSHVPQOHZQZ-UHFFFAOYSA-N 422.554 6.117 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2911868 BWXNXAWIOJGZMJ-QGZVFWFLSA-N 419.337 5.851 0 50 HKAA COc1ccc([C@H]2NC(=O)NC(c3ccccc3)=C2c2ccc3ccccc3n2)cc1 5600591 KQBANRMMTFBDDP-RUZDIDTESA-N 407.473 5.166 0 50 HKAA COc1cccc([C@H]2CCCCN2Cc2nc(-c3cccc(OC)c3OC)oc2C)c1 12597256 LAOHQJQXTOKLMV-JOCHJYFZSA-N 422.525 5.403 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913995 YYJQALYDDZZWSF-FZJPTLODSA-N 400.603 5.335 0 50 HKAA CN(CCc1nccs1)C(=O)c1c(F)cccc1Sc1ccc(Cl)cc1 170596147 FWAAXTXLAVIUDG-UHFFFAOYSA-N 406.935 5.402 0 50 HKAA Cc1cc(C)c(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 220964997 PTUXTVOTWKMJDF-UHFFFAOYSA-N 412.577 5.202 0 50 HKAA CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253609204 HCXVJBMSMIARIN-YICNGNFKSA-N 412.702 7.801 0 50 HKAA Oc1nc(CN(Cc2ccc3c(c2)CCC3)C2CCCC2)nc2cc(Cl)ccc12 1875357444 HUOWRIHKTWIPQS-UHFFFAOYSA-N 407.945 5.422 0 50 HKAA CCOC(=O)c1c(NC(=O)CC(C)(C)CC(F)(F)F)sc2c1CC[C@@H](C)C2 1875357852 ZAESMFRHIGMKPB-LLVKDONJSA-N 405.482 5.357 0 50 HKAA CC(=O)O[C@@H](C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 1107365 USWLZSIDDAZYPY-HSZRJFAPSA-N 412.445 5.252 0 50 HKAA COc1ccc2c(c1)[C@H](OC(C)=O)C(C)(C)[C@H](c1cccc(Br)c1)N2 1171053 LQTWEDIOPZUNFV-OALUTQOASA-N 404.304 5.255 0 50 HKAA COc1ccc(C(=O)N2c3cc(C)ccc3[C@@H](Nc3ccc(C)cc3)C[C@H]2C)cc1 1188660 ONHBSDZORMIISU-DVECYGJZSA-N 400.522 5.904 0 50 HKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)c1 1774638 KBUBOHVFSDMBSK-JLHYYAGUSA-N 412.441 5.821 0 50 HKAA CC(C)Oc1ccc(CNCC[C@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1 1905907 BFBBBRZBSPKHTI-XMMPIXPASA-N 403.522 5.514 0 50 HKAA biogenic COc1ccc(-c2cc(=O)oc3cc(OCc4c(F)cccc4Cl)ccc23)cc1 2121433 RPEZPGVLDKMZSF-UHFFFAOYSA-N 410.828 5.840 0 50 HKAA biogenic CC[C@@H](C)c1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1 2853738 SMGWAHZNXGZJFX-GOSISDBHSA-N 414.578 6.407 0 50 HKAA Cc1ccc(OP(=O)(Nc2ccc(Cl)c(Cl)c2)Oc2ccc(C)cc2)cc1 2986739 ILSMTBOQKKEZTQ-UHFFFAOYSA-N 422.248 7.288 0 50 HKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 2998425 NLPVZHADDZJWKZ-UHFFFAOYSA-N 415.773 6.071 0 50 HKAA CCOC(=O)C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1ccccc1Cl 4653373 YCJGAWZYZSFOIJ-HNNXBMFYSA-N 400.689 5.071 0 50 HKAA Cc1ccc(NC(=S)N/C=C(\c2ccccc2)[S@](=O)Cc2ccccc2)c(C)c1 5570754 CJSDAIJCUJJYKE-UNMSQJTCSA-N 420.603 5.537 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3ccccc3Cl)c2C(=O)O)cc1OC 9019135 JEQNUDMKMFOZJQ-UHFFFAOYSA-N 417.870 5.036 0 50 HKAA COCCc1nc2ccc(C(=O)N[C@@H](c3ccccc3)c3ccc(Cl)cc3)cc2o1 12022347 JQZLBFJQJRCWRY-QHCPKHFHSA-N 420.896 5.190 0 50 HKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1ccsc1)C2 12451204 CWZZLDMGWMPAII-QFIPXVFZSA-N 421.562 5.286 0 50 HKAA Fc1ccc(-c2nc3cc4c(cc3cc2CNCCc2ccccc2)OCO4)cc1 14982150 UAHRBOVURATBJI-UHFFFAOYSA-N 400.453 5.102 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1 15066941 NWVBPXBUDALNJY-QHCPKHFHSA-N 421.500 5.032 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1[C@@H](C)CCC[C@H]1C 17090844 OAGZTFATAVSZEH-IYBDPMFKSA-N 416.612 5.475 0 50 HKAA c1coc(CNc2ncnc3c2sc2nc(N4CCCCC4)c4c(c23)CCCC4)c1 36006893 AGTGZZSLZALIJE-UHFFFAOYSA-N 419.554 5.314 0 50 HKAA Cc1nc([C@@H](C)N(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c(C)s1 67885372 YNSQXCGLNDLHAJ-LLVKDONJSA-N 409.477 5.935 0 50 HKAA Cc1cccc2[nH]c(=NCCCCCCc3nc(-c4ccc(Cl)cc4)no3)oc12 1875353322 ORLGSRRLIPUYTE-UHFFFAOYSA-N 410.905 5.477 0 50 HKAA CCOc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3cc(C)ccc3n2)cc1 653490 TUCJRYNYRVVHAW-UHFFFAOYSA-N 410.517 5.847 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1OC 851503 GCYHUCBLFAFASO-DYESRHJHSA-N 402.494 5.296 0 50 HKAA Cc1ccccc1C1=N/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)O1 1118819 SPSRNQCDWTZSPR-LDADJPATSA-N 408.251 5.362 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1C[C@@H](C(C)C)OC2 1127778 NFJIMADSWKSRMA-INIZCTEOSA-N 418.584 5.139 0 50 HKAA Cc1ccc(NC(=O)c2ccccc2OCC(=O)N[C@@H](C)c2ccccc2)cc1Cl 1159304 ZYKBDSAFBBXEBB-KRWDZBQOSA-N 422.912 5.157 0 50 HKAA CCOc1cc(C=O)cc(Br)c1OC(=O)c1cc(Cl)ccc1Cl 1161217 JAIWWCITRMTVDC-UHFFFAOYSA-N 418.070 5.186 0 50 HKAA Cc1ccc(C(=O)Oc2cccc(-c3cnc4ccccc4n3)c2)cc1Br 1170393 GUYMUJMFTNAHSX-UHFFFAOYSA-N 419.278 5.587 0 50 HKAA Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nc2ncccc2o1 1408531 DVZJAZRQGQKFKL-UHFFFAOYSA-N 419.484 5.969 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(O)(c1ccccc1)c1ccccc1 1507489 NJXQVTWGKQZVHJ-UHFFFAOYSA-N 405.803 5.233 0 50 HKAA O=C(Nc1ccc(Br)cc1)OCCOc1ccc(Cl)cc1Cl 2161823 PTJDPDXOINDTAS-UHFFFAOYSA-N 405.075 5.383 0 50 HKAA COc1cccc(OCc2cccc(-c3nc4c5c(C)c(C)sc5ncn4n3)c2)c1 2808376 MOURBYKAWNXZLF-UHFFFAOYSA-N 416.506 5.210 0 50 HKAA Cc1nc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)sc1C 2840320 SFECMALXTXKUKP-UHFFFAOYSA-N 417.328 5.207 0 50 HKAA O=C(/C=C\c1ccccc1)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 4552088 UPYKSNSLZXCKJS-BDJZEXMMSA-N 421.176 5.958 0 50 HKAA Cc1ccc(OCCSc2nc3ccccc3n2CCOc2ccccc2)cc1 8310928 OZTXXHGTOCBKNQ-UHFFFAOYSA-N 404.535 5.595 0 50 HKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2c(C)noc2C)c1 12314828 CHPWPHICHGASAE-SANMLTNESA-N 413.521 5.188 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cnn(C(C)C)c2)c(F)c1 20599016 RNHXNUDSLCTLPZ-VWLOTQADSA-N 418.516 5.241 0 50 HKAA C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O 1501008906 BQMSKLCEWBSPPY-PJXSLZQESA-N 418.662 5.474 0 50 HKAA O=C(O)c1cc(NC(=O)c2sc(-c3ccccc3)nc2-c2ccccc2)ccc1O 2325877204 MKBMQUZRWPLNRE-UHFFFAOYSA-N 416.458 5.133 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 666530 XNOMWCMHSSESLL-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(COc2ccc3c(c2)CCC3)o1 689008 YNWITPDEMQVJOH-UHFFFAOYSA-N 401.384 5.618 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 997366 BPSKGNYMTXPIOZ-JTQLQIEISA-N 411.285 5.662 0 50 HKAA O=C(COc1ccc(Cl)cc1Br)Nc1ccccc1-c1ccccc1 2845805 RSOJWUINHKAHJD-UHFFFAOYSA-N 416.702 5.787 0 50 HKAA O=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1CC(c1ccccc1)c1ccccc1 2983490 NKVIMIJSRJZSSE-LJAQVGFWSA-N 419.524 5.362 0 50 HKAA Cc1nn([S@@](=O)c2ccc3ccccc3c2)c(C)c1Sc1ccc(Cl)cc1 4146260 RSXBPMZLFGZZBX-HHHXNRCGSA-N 412.967 6.029 0 50 HKAA C[C@H](Oc1ccccc1)C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 4810990 LJEBMKZQALSRPT-KRWDZBQOSA-N 400.503 5.883 0 50 HKAA COc1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1Cl 4825999 XOWVKVFNBAOXKJ-UHFFFAOYSA-N 405.841 5.318 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=S)Nc3ccccc3)sc3c2CCC3)cc1 5092081 VQNPONDXXYGETR-UHFFFAOYSA-N 407.564 5.606 0 50 HKAA CC(C)C(=O)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 5103151 IQPVWPAJKRPTCM-UHFFFAOYSA-N 409.283 6.005 0 50 HKAA COc1ccccc1[C@H](C)N(C)C(=O)c1csc2nc(-c3ccccc3C)cn12 11936064 PQQHJZNLEKJONP-INIZCTEOSA-N 405.523 5.213 0 50 HKAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@H](CNC(=O)C(C)(C)C)C4)s1 14987357 HKJGFPDKWKCCJK-KRWDZBQOSA-N 407.535 5.237 0 50 HKAA O=C(c1ccccc1)[C@@H](S[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 17058409 RJCISMJZIFOITC-HNRBIFIRSA-N 422.549 6.968 0 50 HKAA CCCC[C@H](CC)COC(=O)c1cc(O)ccc1C(=O)OC[C@H](CC)CCCC 222982457 VEVSWAORWXDMCH-MOPGFXCFSA-N 406.563 6.139 0 50 HKAA CCN(C(=O)c1csc(Cc2ccccc2F)n1)c1cccc(Br)c1 242302388 YSEFHIVFGPHTDG-UHFFFAOYSA-N 419.319 5.302 0 50 HKAA Cc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1C 263617331 NFMRUJJWIBRTTQ-HXUWFJFHSA-N 406.873 5.142 0 50 HKAA FC(F)Oc1cc(Br)c(SC(F)(F)F)cc1Br 263624045 MYDKPARYZYJKDL-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA CCCC[Sn](CCCC)(CCCC)[C@@H](CCCN)OCOC 526058675 XUASEDYJLQQEIK-UHFFFAOYSA-N 422.242 5.103 0 50 HKAA Cc1cc(Oc2ccccn2)ccc1NC(=O)[C@H](c1ccccc1)c1ccccc1C 1875335763 GGMRAMMQXVKGTD-AREMUKBSSA-N 408.501 6.261 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 708551 LQTFYVXEBRWVIL-UHFFFAOYSA-N 402.475 5.392 0 50 HKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc4c(c3)OCO4)c2C)cc1 994989 JYWSFRTUFLIWQB-UHFFFAOYSA-N 412.445 5.200 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(C)c1 1144426 QSVGYOCQSJKGFC-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Nc1c(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)sc2nc3c(cc12)CCC3 1172007 RCCCCAOXMQZKQC-UHFFFAOYSA-N 411.836 5.292 0 50 HKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1Cc1ccccc1 1191775 BHNXHKCSCDJZSA-QHCPKHFHSA-N 417.559 5.375 0 50 HKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2Cl)CCC3)c1 2811509 CEFRGPLQCFWMSS-UHFFFAOYSA-N 410.926 5.703 0 50 HKAA Cc1ccc2c(c1)c(/C=C1/N=C(c3ccccc3)OC1=O)c(C)n2Cc1ccccc1 2817159 VKHDMMNNZHKIMK-LFVJCYFKSA-N 406.485 5.651 0 50 HKAA CCc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 2883277 IZJJXQBUIJYHEH-UHFFFAOYSA-N 413.304 6.060 0 50 HKAA S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1Cl 2969736 OYGOOIOHIZOQDO-UHFFFAOYSA-N 415.389 6.502 0 50 HKAA Cc1oc2cc(OCc3c(F)cccc3Cl)ccc2c(=O)c1-c1ccc(F)cc1 2976771 WUQJQMRJGKGBIB-UHFFFAOYSA-N 412.819 6.279 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)/C=C/c4ccco4)c3)nc2c1 4707110 OKWQCYXDVUFKFZ-CMDGGOBGSA-N 417.490 5.231 0 50 HKAA O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2o1)c1ccco1 5705068 CIJUHDGDDFUISB-FOWTUZBSSA-N 409.239 5.111 0 50 HKAA CCCCCC[C@@H](C(=O)c1cccs1)[C@@H](CCCCCC)C(=O)c1cccs1 6756406 FZVBIEXHBMNTNY-WOJBJXKFSA-N 418.668 8.048 0 50 HKAA CC[C@@H](NCc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C)c1ccncc1 11932857 BYRLCGWYOUHHNT-JOCHJYFZSA-N 420.557 5.993 0 50 HKAA CC(C)c1nc(CNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)cs1 12594913 RCSAOWKFYKTUDQ-UHFFFAOYSA-N 418.566 5.749 0 50 HKAA COc1cc(OC)c(NC(=O)N2CCCCC[C@H]2c2ccc(C)s2)cc1Cl 15867032 WSMCKICSDKAVPU-INIZCTEOSA-N 408.951 5.876 0 50 HKAA COc1ccc(-c2c(C)s/c(=N/C(=O)c3ccccc3)n2-c2ccccc2)cc1 101127430 JWWAEUKNOLDLAS-OCOZRVBESA-N 400.503 5.264 0 50 HKAA Cc1cccc(N2C(=O)[C@H]3[C@H](c4ccccc4)CC[C@@H](c4ccccc4)[C@H]3C2=O)c1C 245238582 UUOHHXXXBMIDST-NLJWQWLVSA-N 409.529 5.770 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(F)c2)cc1 245311964 RATZITOKULVYJM-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA C[C@H]1CN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C[C@H](C)O1 1857798929 GRKIEDXSVOFXFB-HOTGVXAUSA-N 402.523 5.034 0 50 HKAA CC[C@@H]1c2ccsc2CCN1C(=O)Nc1nc2ccc3nc(C)sc3c2s1 1875327662 DYKWXJOFGWUMJS-CQSZACIVSA-N 414.581 5.817 0 50 HKAA CN1C[C@H](CC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCCC2)c2ccccc21 2325817747 SEDYHPKDYSHROJ-HNNXBMFYSA-N 403.353 5.893 0 50 HKAA CC[C@@]1(C)C[C@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1 892450 XCOBOYRGTGMSAO-IZZNHLLZSA-N 409.570 5.351 0 50 HKAA biogenic O=C(Nc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1)Nc1cccc(Cl)c1 1071416 YMFDWMHTMZOPRR-UHFFFAOYSA-N 415.280 6.281 0 50 HKAA Cc1cccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1218727 ZQIKQIMATYSVCR-UHFFFAOYSA-N 420.921 5.323 0 50 HKAA COC(=O)COc1ccc(-c2nnc(Nc3ccc(Cl)cc3)c3ccccc23)cc1 1244562 JHHPCDFSMVAUNR-UHFFFAOYSA-N 419.868 5.246 0 50 HKAA Clc1ccc2c(c1)N([C@@H]1CCCN(Cc3ccccc3)C1)c1ccccc1S2 1553156 HRNUQLNMNFLJNC-HXUWFJFHSA-N 406.982 6.607 0 50 HKAA COc1cc(/C=C/c2ccccc2)ccc1OC(=O)COc1ccc(C(C)C)cc1 1744227 OOMRLAPGMXELSG-MDZDMXLPSA-N 402.490 5.973 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)CC)C2 2091161 FNDOTKWFCPEELV-OAHLLOKOSA-N 417.546 5.857 0 50 HKAA Cc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 2210907 ACPGTZLCPKCZJP-VMPITWQZSA-N 417.965 6.702 0 50 HKAA CCNC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CC[C@@H](C(C)(C)C)C2 2985630 ZGCJQCYGSYLKTD-CQSZACIVSA-N 418.990 5.555 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)Nc1ncn(Cc2ccc(F)cc2Cl)n1 17090114 IKXKQVYHTDDYCF-UHFFFAOYSA-N 414.655 5.070 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@H]4C)cc3n2)cc1 18055612 BDGRAUFWJPBQKY-GASCZTMLSA-N 416.447 5.127 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)s1 20615486 IUJVBVYCKLAZTF-UHFFFAOYSA-N 405.420 6.178 0 50 HKAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2cnc(-c3cccc(C)c3)nc2)C1 55132667 WNRWQDPQPRGMOA-NRFANRHFSA-N 417.578 5.269 0 50 HKAA COc1cccc(C2=NN3[C@H](c4ccc(Cl)c(F)c4)Oc4ccccc4[C@H]3C2)c1 245312307 TWIFJXDMAOHZMO-GGAORHGYSA-N 408.860 5.730 0 50 HKAA O=C(Nc1cccc(-c2ccc(-c3ccccc3)cc2F)c1)c1cc2ccccc2o1 1875353301 ZRFABYOPMPGFPD-UHFFFAOYSA-N 407.444 7.158 0 50 HKAA CCc1ccccc1NC(=O)COc1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 646665 OLHYQZRSEUYSEN-UHFFFAOYSA-N 422.912 5.481 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3)c3ccccc3n2)cc1OC 656514 HZRGXEGLLKHJOD-UHFFFAOYSA-N 420.415 5.450 0 50 HKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccccc1-2 694491 DGKQTKSIVYHCEU-LJQANCHMSA-N 406.442 5.163 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)cc1 994713 CWCNRBRYWZBCAR-UHFFFAOYSA-N 416.502 5.701 0 50 HKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 2585887 UTITXXQGMMKCQD-QFIPXVFZSA-N 421.880 5.395 0 50 HKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccccc1Br 4542142 CUHQJEXNCWTNJX-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA O=C(C1CCN(CC2CCCCC2)CC1)N(CCc1ccccc1)Cc1ccccc1 4598782 BCACWKVARCZYQE-UHFFFAOYSA-N 418.625 5.550 0 50 HKAA Cc1ccc(OC(F)F)c(NC(=O)c2cc(-c3ccccn3)nc3ccc(C)cc23)c1 6456019 BZQBZJHFYWMMIU-UHFFFAOYSA-N 419.431 5.767 0 50 HKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cccs3)=NN12 6832784 QKRCBHWOMOEWTQ-SFHVURJKSA-N 401.963 5.146 0 50 HKAA C[C@H](Cc1cc(C(=O)NCc2csc(-c3cccs3)n2)on1)c1ccccc1 12042454 HBQAIUVYPZUOTF-CQSZACIVSA-N 409.536 5.136 0 50 HKAA Cc1ccsc1C(=O)N1CCC[C@H](CNC(=O)c2ccc(-c3ccccc3)cc2)C1 12469932 MQMCNHGOTFXUKO-LJQANCHMSA-N 418.562 5.006 0 50 HKAA COc1ccc(OC)c(-c2nc3cc(SC)ccc3cc2CNC2CCCC2)c1 14981379 BWOAFIAAMNKLEC-UHFFFAOYSA-N 408.567 5.673 0 50 HKAA Fc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)cc1 20616848 LLLDOFNFIUZTIB-UHFFFAOYSA-N 402.303 5.443 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccc(C)cc3)n2)cc1 28064527 AELMIOASZLIZIP-JOCHJYFZSA-N 415.587 6.844 0 50 HKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1)c1ccc(F)cc1 1775975937 MHZVYCOUEHRHSZ-UHFFFAOYSA-N 421.475 5.762 0 50 HKAA Cc1nc(NC(=O)c2cc(Cl)cc(Br)c2)cc(-c2ccc(F)cc2)n1 1875304073 YUGXSFYVESUARW-UHFFFAOYSA-N 420.669 5.259 0 50 HKAA COC(=O)[C@](C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](C)[C@H](C)c1ccc(Cl)cc1 1875347276 SJMYZVGVRPGYHF-KIMHZCHSSA-N 422.352 5.024 0 50 HKAA C[C@H]1C[C@H](n2nc(-c3cccc(NC(C)(C)C)n3)nc2CCc2ccco2)C[C@@H](C)O1 1875348275 LPUGJADAKPCSDK-BCDXTJNWSA-N 423.561 5.057 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1OC 593173 GCYHUCBLFAFASO-LAUBAEHRSA-N 402.494 5.296 0 50 HKAA CC(C)(C)C(=O)Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 946460 RVEOWKIQJPWWNE-UHFFFAOYSA-N 417.255 5.299 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1)c1ccccc1 1206450 PUEYMZJXUFPFAD-UHFFFAOYSA-N 416.864 6.105 0 50 HKAA O=C(Nc1cccc2cccnc12)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2079712 DZQVKMYWOYLZJH-UHFFFAOYSA-N 409.876 6.356 0 50 HKAA CCOC(=O)c1ccc(NC(=S)Nc2cc3oc4ccccc4c3cc2OC)cc1 2859210 HBGCQCVNAYCGFJ-UHFFFAOYSA-N 420.490 5.580 0 50 HKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)c1ccc(Cl)c(Cl)c1 10537092 ISPOBHTXHIWROZ-UHFFFAOYSA-N 424.715 5.748 0 50 HKAA O=C(NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1)[C@@H]1CC=CCC1 14879513 AALXAYFYFIZEIO-MRXNPFEDSA-N 424.907 5.007 0 50 HKAA O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 20027007 FFLWOULVFGWVPE-UHFFFAOYSA-N 410.439 5.516 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccccc4F)c3n2)cc1OC 20615102 IDCJGRZQBBDNAJ-UHFFFAOYSA-N 413.399 5.490 0 50 HKAA CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12 35636065 AHFZDNYNXFMRFQ-UHFFFAOYSA-N 409.961 5.347 0 50 HKAA in-vitro CCCCC1(P(C2CCCCC2)C2CCCCC2)c2ccccc2-c2ccccc21 71769601 RUPKSXTUAJAOCE-UHFFFAOYSA-N 418.605 9.248 0 50 HKAA Cc1ccc(I)cc1C(=O)c1ccc(-c2cccc(F)c2)s1 214492969 NOAYVEIQINCVFW-UHFFFAOYSA-N 422.262 5.698 0 50 HKAA CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(=O)O)c1 1857783854 ATAKUSISRQPYKV-DEOSSOPVSA-N 415.489 5.621 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 673948 DDRSZUUAUJASSI-RDJZCZTQSA-N 420.822 5.449 0 50 HKAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccc(O)cc2)n1 813423 VMFHQZPOROCZDN-UHFFFAOYSA-N 408.508 5.277 0 50 HKAA COc1ccc(N2C(=O)C3(CCCCC3)[C@H]2c2ccc(Br)cc2)cc1 1080889 VODLVJGUGNGADJ-LJQANCHMSA-N 400.316 5.496 0 50 HKAA biogenic COc1cc2ccccc2cc1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1 1144277 WSLRFBWIYQMJGR-UHFFFAOYSA-N 410.473 5.661 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccs1 1185843 YBYYBGLAPCQSAY-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA COc1ccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1207812 FHNQQUZIZRPHOS-UHFFFAOYSA-N 404.491 5.298 0 50 HKAA Cc1ccc(C)c(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 2688100 DSOHCFCSJJFCKF-INIZCTEOSA-N 406.140 5.495 0 50 HKAA O=C(N[C@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl)c1ccccc1 3122249 GOYCNQLBXVQLDY-CQSZACIVSA-N 401.702 5.046 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccn1)CCCCC2)c1ccccc1F 5101777 CIULZBUWAGKYEI-UHFFFAOYSA-N 409.486 5.056 0 50 HKAA O=C(Nc1cccc(Cl)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360223 BBUCBYZIMOKZLZ-UHFFFAOYSA-N 423.299 5.818 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC[C@H]2c2nc3cc(F)ccc3[nH]2)c(C)o1 12444686 QHNXEMVMZLEVSN-NRFANRHFSA-N 420.488 5.401 0 50 HKAA COc1ccc(O[C@@H](C)c2nnc(SCc3cccc(C(F)(F)F)c3)n2C)cc1 13873810 RTYWJOFILIWHLA-ZDUSSCGKSA-N 423.460 5.275 0 50 HKAA C[C@@H](c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 15062024 VQYIFAYFAVRJPH-HNNXBMFYSA-N 405.885 5.300 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 19770943 BWRYROPWAKRABL-JOCHJYFZSA-N 408.908 5.150 0 50 HKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4ccco4)nc32)c1 20615556 LKFAKDWPUVHCQL-UHFFFAOYSA-N 403.385 5.031 0 50 HKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)cc1 28064457 ICKSOWOOSSDZAJ-OAQYLSRUSA-N 417.559 6.236 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1csc(Cl)n1 169822383 RYIOHYRNPZHDLV-UHFFFAOYSA-N 408.627 5.853 0 50 HKAA CCCC[Sn](CCCC)(CCCC)C1=CC[C@@H](CC)CO1 169834325 ZGBAUUWPJMTFOQ-GITXNKFESA-N 401.223 6.705 0 50 HKAA C[C@H]1[C@@H]2[C@H]3OC[C@]1(COC(=O)NC1CCCCC1)[C@H](C)C[C@]2(C)Oc1ccccc13 229984893 HTEHTVFZNJDZHV-QNOKBNDLSA-N 413.558 5.246 0 50 HKAA biogenic 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@@]12C 253617066 YEYCQJVCAMFWCO-RSRLPKQESA-N 414.674 7.569 0 50 HKAA COc1ccc([C@@H](C)CC(=O)N2CCCC[C@H]2c2ncc(-c3cccc(F)c3)[nH]2)cc1 476817493 HMTJKGWIJYDELJ-SBUREZEXSA-N 421.516 5.472 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 1857624682 PATZWJFBWJISFP-YMCHGBFNSA-N 402.619 5.126 0 50 HKAA biogenic CO[C@@H]1CC(c2ccc[nH]2)=N[C@]12O[C@H](C)C[C@@H]1CCCCCCCc3ccc([nH]3)[C@@H]12 2332925053 JPTGQNMDWMSVSF-LMDBFNAASA-N 409.574 5.352 0 50 HKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3Cl)cc12 623984 NOODNGMTXWKLIR-UHFFFAOYSA-N 409.663 5.523 0 50 HKAA biogenic CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1 673421 MXQQGFJGIADEOO-UHFFFAOYSA-N 420.597 5.270 0 50 HKAA COc1ccc([C@@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717821 OWARUCZVWUVZCG-PKTZIBPZSA-N 423.896 5.201 0 50 HKAA Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(Cl)cc1Cl)SCC(=O)N2 1143206 IHWFLTDOTRBXIF-SFHVURJKSA-N 404.322 5.262 0 50 HKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1C 1175708 DNZUDMSATWZCQH-UHFFFAOYSA-N 414.534 5.282 0 50 HKAA Cc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(Cl)cc1 1184027 GTMCKHSRVSBFFV-UHFFFAOYSA-N 407.720 5.787 0 50 HKAA Cc1ccccc1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 1186601 OPSNMMLVDVIAFS-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA Cc1ccc(-c2cc(C(=O)NCCCCc3ccccc3)c3ccccc3n2)cc1C 2081741 IMMAXBJKIWLZQL-UHFFFAOYSA-N 408.545 6.271 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(-c2cc(Cl)ccc2Cl)o1 2970144 AUQXCOFFRAGBNJ-UHFFFAOYSA-N 400.183 6.525 0 50 HKAA c1ccc2c(c1)CCC1=C2S/C(=C2/SC3=C(S2)c2ccccc2CC3)S1 5759038 HLCLRAOJDURVGY-DQRAZIAOSA-N 408.638 7.703 0 50 HKAA CCCCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 6266816 ZLUNFBQPDIPWFK-UHFFFAOYSA-N 422.550 5.391 0 50 HKAA COCc1ccc(CN2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)o1 11818013 IMZHIQXCKCDXAA-FQEVSTJZSA-N 422.500 5.083 0 50 HKAA Cc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)s1 14994109 HKFZYCXGGBQRPK-UHFFFAOYSA-N 408.548 5.433 0 50 HKAA CC(C)(C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 43763651 UPNNOJXTORMLJQ-RUZDIDTESA-N 401.550 5.847 0 50 HKAA COc1ccccc1CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 55036394 JEAWIYYEARMZJL-UHFFFAOYSA-N 418.518 5.072 0 50 HKAA Cc1ccn2c(CN[C@H](C)c3ccccc3Cl)c(C(=O)N3CCCCCC3)nc2c1 55054598 HRZPZFUQOUSERO-GOSISDBHSA-N 424.976 5.163 0 50 HKAA CC(=O)c1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 225848223 GLJSMGOYIZIZDC-UHFFFAOYSA-N 418.294 6.006 0 50 HKAA COc1ccc([C@@H]2CC(=O)[C@@H](c3ccccc3)[C@H](c3ccc(OC)cc3)N2C)cc1 1848443984 WTVVWISEQLSDPA-DMDYGQEQSA-N 401.506 5.175 0 50 HKAA Cc1cc(C)cc(NC(=O)Nc2c(C)c(C)nn2-c2ccc(Cl)c(Cl)c2)c1 1875288962 NHVFEFFQQKUFJR-UHFFFAOYSA-N 403.313 6.057 0 50 HKAA CN(C)c1ccc(-c2nc(CCn3cccc3)n(CCC3CCCCC3)n2)cc1F 1875348571 VTXILTMOPHOZRB-UHFFFAOYSA-N 409.553 5.165 0 50 HKAA O=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1 659559 NVOKBONTLOAJKA-ZCCOPBOASA-N 422.480 5.643 0 50 HKAA CCc1cccc(CC)c1NC(=O)c1ccc(OCC(=O)Nc2ccccc2)cc1 958162 ZXFIKIDDDKUWGH-UHFFFAOYSA-N 402.494 5.081 0 50 HKAA C[C@@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccc(OC(F)(F)Cl)cc2)S1 1068363 MZCNGLNEFROGGZ-GFCCVEGCSA-N 411.861 5.384 0 50 HKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 1174126 ZABNADZEIMXPQO-UHFFFAOYSA-N 423.243 5.148 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCCCCC2)C1 1212198 KZGJRHARZWINER-HNNXBMFYSA-N 414.546 5.281 0 50 HKAA COc1ccc(-c2cc(C(=O)Oc3cccc4ccccc34)c3ccccc3n2)cc1 2073049 DMBWYOHILGSZIB-UHFFFAOYSA-N 405.453 6.283 0 50 HKAA CCOc1ccccc1NC(=O)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 2879283 IVFBIOBHGGXXQS-UHFFFAOYSA-N 409.791 6.270 0 50 HKAA COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1F 2886521 GWHJFGPDVLVBPL-UHFFFAOYSA-N 404.485 5.227 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)c(C)c1 2890626 AXWQCYNQZRKDGP-UHFFFAOYSA-N 421.294 6.126 0 50 HKAA CCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 3195373 PDGUUUJGVQNTDQ-UHFFFAOYSA-N 415.445 5.236 0 50 HKAA CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)Nc2c(C)cccc2Cl)C1 12076500 MQWKTQYQVXMYQP-QHCPKHFHSA-N 414.933 5.068 0 50 HKAA O=C(NC1CCCCC1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641636 XQKXVTBCXGZMNY-UHFFFAOYSA-N 403.507 5.681 0 50 HKAA C[Si](C)(C)[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1S(=O)(=O)c1ccccc1 169828881 CIXCFJUWFHBQSV-CXMUWEKQSA-N 418.634 5.828 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305762 HEWPJJZHCHHGMJ-QGZVFWFLSA-N 417.258 6.771 0 50 HKAA Cc1ccc2cc(S(=O)(=O)N3CCCC[C@@H]3c3cc4ccccc4[nH]3)ccc2c1 1875317605 FHPYBEOTPMQMJB-XMMPIXPASA-N 404.535 5.545 0 50 HKAA Cc1cccc2nc(N3CC[C@H](C)[C@@H]3CNC(=O)CC(C)(C)C3CCCCC3)oc12 1875336453 DWJQUHDAQXQIHJ-UWJYYQICSA-N 411.590 5.464 0 50 HKAA Cc1ccccc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1 754710 FABSSSBWENSETE-ZEQRLZLVSA-N 410.517 5.881 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccccc2Br)cc1)c1ccc(F)cc1 1099803 JHWJEYIJMHDKGE-UHFFFAOYSA-N 413.246 5.093 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1cncc(Br)c1 1118018 BIFACVPLICYREH-UHFFFAOYSA-N 412.218 5.044 0 50 HKAA aggregator CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1 1542749 XLZHXAXXJVKTFM-UHFFFAOYSA-N 412.961 5.600 0 50 HKAA aggregator,in-vitro O=C(Nc1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1588987 VARNJAJOKUWOAT-UHFFFAOYSA-N 419.695 6.522 0 50 HKAA Cc1ccc(C(=O)O[C@H](C(=O)c2ccccc2)c2ccccc2)cc1Br 1840531 CUTPKIGDFJWLIY-NRFANRHFSA-N 409.279 5.539 0 50 HKAA O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12 2081983 UQDCGOACFJRHPX-UHFFFAOYSA-N 407.300 6.139 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)OC2(CCCCC2)Nc2ccccc2-3)cc1 2094901 XRRFVYBGJUVKLP-UHFFFAOYSA-N 404.539 5.604 0 50 HKAA biogenic CCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2228137 CFOGXOPMNCEIOT-UHFFFAOYSA-N 408.910 6.268 0 50 HKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NC1CCCCCCC1 2762408 RIFLTMKFOWNXKX-UHFFFAOYSA-N 406.957 6.706 0 50 HKAA Cc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 4897958 USKDDIANAWHNFV-JTHBVZDNSA-N 409.316 6.544 0 50 HKAA COc1ccccc1NC(=O)[C@H]1CC12CCN(Cc1ccc(CC(C)C)cc1)CC2 11964662 BXVTYCBIXHTDEN-JOCHJYFZSA-N 406.570 5.135 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3[nH]c4ccccc4c3C)C2)c(C)c1 12387601 FPSRKKLGYXAUDF-FQEVSTJZSA-N 419.569 5.424 0 50 HKAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CCCC1 17090061 ORJCQKSCAXLOFC-UHFFFAOYSA-N 414.556 5.100 0 50 HKAA CC(C)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1 242522222 IMTMMGXRAMGUDP-MGDCHWCSSA-N 424.544 5.135 0 50 HKAA biogenic COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)c(OC)c1 245256123 NWPKBOCTGCIDNO-QPPBQGQZSA-N 420.896 5.600 0 50 HKAA CC1=C[C@@H](C)[C@@H](C2OCC3(CO2)COC([C@H]2[C@@H](C)C=C(C)C[C@@H]2C)OC3)[C@@H](C)C1 245377236 JLEHIYGUDHRGOJ-QASJIEDTSA-N 404.591 5.195 0 50 HKAA biogenic COc1ccc2[nH]c(C)c(-c3csc(NC(=O)[C@@H](CC(C)C)n4cccc4)n3)c2c1 253411079 ODUPSTVOFILWKQ-HXUWFJFHSA-N 422.554 5.636 0 50 HKAA COc1cccc(OC)c1[C@@H]1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1 408525571 CLAHUDLUEJGZGW-FQEVSTJZSA-N 417.534 5.252 0 50 HKAA Cc1ccccc1C(=O)N[C@@H](C)c1nc(-c2ccc(Br)cc2)cs1 1875303702 JXPKFAFTCRBODJ-ZDUSSCGKSA-N 401.329 5.372 0 50 HKAA O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@@H]1CCC[C@@H]2CCCC[C@@H]21 2325817656 JQWRZFPBCHBJMH-AJSBUHFISA-N 417.549 5.600 0 50 HKAA O=C(Nc1ccccc1)Nc1ccccc1-c1ccccc1NC(=O)Nc1ccccc1 672485 MYYHCXQPVQLRHB-UHFFFAOYSA-N 422.488 6.642 0 50 HKAA Cc1cccc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c1C 904208 MKKUIHMQTHQHJL-UHFFFAOYSA-N 405.548 5.706 0 50 HKAA O=C(Cc1cccs1)Nc1ccccc1NC(=O)c1ccc(C(F)(F)F)cc1 1076210 QYJRJWCIJKDGRX-UHFFFAOYSA-N 404.413 5.200 0 50 HKAA COC(=O)Cc1c(C)c2ccc(OCc3ccc(Cl)cc3Cl)c(C)c2oc1=O 1118685 MQAKLZNRPLQBCE-UHFFFAOYSA-N 421.276 5.011 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 1157699 NDFKCGWJFVFWLY-UHFFFAOYSA-N 414.461 5.642 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)c1 1167225 OBPXSJDODIUDIB-UHFFFAOYSA-N 416.477 5.888 0 50 HKAA Cc1ccc(NC(=O)Oc2ccc(Br)cc2Br)c(Cl)c1 1741580 ZYNWIRCOXRUSIF-UHFFFAOYSA-N 419.500 5.784 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Br)c1 2059425 SNWMGTQMHSELBH-IIBYNOLFSA-N 421.338 6.041 0 50 HKAA O=C(NC1CCCCC1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 2136969 RTCKQANBIVSCMI-UHFFFAOYSA-N 412.942 5.870 0 50 HKAA CC1(C)c2ccccc2N(c2ccccc2)[C@]12C=Cc1cc(Cl)cc(Cl)c1O2 2257443 WKCKSOKTFSBLFZ-DEOSSOPVSA-N 408.328 7.225 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1sc2ccccc2c1Cl 2969269 LJFASVLXZGPGLX-UHFFFAOYSA-N 422.868 6.754 0 50 HKAA CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 4532866 KSCYGVKBSKASRS-SMWMINMGSA-N 402.575 5.260 0 50 HKAA CCc1ccc(OCc2ccc(C(=O)N(C)C34CC5CC(CC(C5)C3)C4)cc2)cc1 4646360 YMYHYSLBPZCTDJ-UHFFFAOYSA-N 403.566 5.869 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccccc2C(F)(F)F)CC(=O)N1 4916708 HEIHDXPRKBFQQQ-KRWDZBQOSA-N 409.448 5.239 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc(Cl)cc2)c(OC)c1 5073941 LLPUTYNMXYVRCJ-QFIPXVFZSA-N 410.876 5.852 0 50 HKAA COc1cc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)c(Cl)cc1O 11840225 UCJXLNZNUJUUNM-OAHLLOKOSA-N 421.928 5.552 0 50 HKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1cccn1-c1ccccn1 12307487 RPCITCVJSRHDBW-QFIPXVFZSA-N 411.553 5.170 0 50 HKAA CCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc2c1CC[C@@H](C)C2 14054719 OSGVXSVJXCEETK-CYBMUJFWSA-N 404.004 6.097 0 50 HKAA Cc1ccc2ccccc2c1CN1CCN(c2ncnc3sc(C)c(C)c23)CC1 20389576 BAFNBMSEJBJSRV-UHFFFAOYSA-N 402.567 5.092 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12 334163622 YZDFGRSRZYCWSK-IIBYNOLFSA-N 406.526 5.325 0 50 HKAA Cc1ccc(-c2nc(NCc3ccc(F)cc3)c3oc(-c4ccc(C)cc4)nc3n2)cc1 825182711 NQQZPWHYINGJGJ-UHFFFAOYSA-N 424.479 6.320 0 50 HKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)sc2Oc2ccccc2)cc1 1857800169 HXAWSMQPJQBEFL-UHFFFAOYSA-N 407.516 5.744 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1coc(-c2c(F)cccc2F)n1 2325852350 ARJOOSLPSMIFFJ-UHFFFAOYSA-N 419.383 5.805 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1ccccc1NC(=O)Cc1ccc(Cl)cc1 671712 OYNMNFCNSNFOQC-UHFFFAOYSA-N 413.304 5.356 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CC[C@](C)(C(=O)O)C4(C)C)cc3)sc2c1 705195 KMRYYYNQJSCGDY-MZNJEOGPSA-N 422.550 5.737 0 50 HKAA Cc1ccc(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(C)c1 943898 DMSCSMRSBGQTDS-UHFFFAOYSA-N 417.328 5.207 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 1088478 PAUCABYHOFRNHE-UHFFFAOYSA-N 412.873 6.018 0 50 HKAA CCCC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2688220 LJLZKOGLSAUBCZ-NSHDSACASA-N 412.066 5.383 0 50 HKAA COc1ccccc1C(=O)NC(=S)Nc1ccccc1-c1nc2ccccc2s1 2860966 NHFLBZVFNPJPSM-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1ccc(Br)cc1 4659458 KIXFAIRUWIUFMG-XNTDXEJSSA-N 403.279 5.319 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)c1 5101901 RTZMAWPUVGEMAV-UHFFFAOYSA-N 402.450 5.143 0 50 HKAA FC(F)(F)c1ccc(-c2noc(CN3CCCC[C@H]3CCc3ccccn3)n2)cc1 12434958 NAZQVEXJKDVNNF-IBGZPJMESA-N 416.447 5.138 0 50 HKAA Cc1ccc(Nc2ccccc2C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)cc1 1875336515 GWRKCTSYGBZTAY-UHFFFAOYSA-N 411.505 5.216 0 50 HKAA COc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 707393 VRWDSGJCDSYVHH-UHFFFAOYSA-N 403.507 5.147 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1Br 1170240 YRHUOMJHFMUWES-UHFFFAOYSA-N 402.675 6.147 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C)nc2c1 1207538 CEEGGAFDZQDVRK-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1ccc(COc2ccccc2Cl)cc1 2113042 MIRNYKRAERCWJK-UHFFFAOYSA-N 423.793 6.329 0 50 HKAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(Br)cc1 2880905 LUDHXLXLRHWNRO-UHFFFAOYSA-N 404.267 5.312 0 50 HKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 4694541 ROOCEPBQIRYYMT-UHFFFAOYSA-N 418.537 5.493 0 50 HKAA CN(C)C1(c2nnnn2[C@@H](/C=C\c2ccc(Cl)cc2Cl)C(C)(C)C)CCCC1 12381213 HMFZJGNSWBAPTK-FYGXRCCRSA-N 422.404 5.611 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(C2CCSCC2)CC1 12703029 AHDMMXVKDDALPT-UHFFFAOYSA-N 414.546 5.164 0 50 HKAA Cn1cc(C(=O)Nc2cccc3ccccc23)c(C(=O)Nc2cccc3ccccc23)n1 20616704 KQWBSHQFTVCLGK-UHFFFAOYSA-N 420.472 5.231 0 50 HKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25582328 LELGUUHIWYEYTA-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA C[C@H](c1ccncn1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 55568857 HQKUVOIPKRJNRK-LJQANCHMSA-N 423.520 5.328 0 50 HKAA CCc1ccc(N2C[C@@H](c3noc(-c4ccc(-c5ccccc5)cc4)n3)CC2=O)cc1 169755406 SZPOOEKLKOFXSH-QFIPXVFZSA-N 409.489 5.487 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cccnc2)Nc2ccccc2-3)cc1 684060 PXBIDQZLMIZVQJ-OAQYLSRUSA-N 413.506 5.037 0 50 HKAA Cc1cc(C)c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c(C)c1 1738695 PNIZJHLGXVCWBH-UHFFFAOYSA-N 421.107 6.176 0 50 HKAA c1ccc2sc(SCCCCCCSc3nc4ccccc4s3)nc2c1 2665580 SDEXBTDEBKXTRB-UHFFFAOYSA-N 416.662 7.351 0 50 HKAA O=C(NCc1ccc(F)cc1)c1cc(Sc2ccc(F)cc2F)nc2ccccc12 2965167 WOYFNZHTPKBILV-UHFFFAOYSA-N 424.447 5.733 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC(c1ccccc1)c1ccccc1 3086025 BLPCCGMJEAFIPP-UHFFFAOYSA-N 404.819 6.270 0 50 HKAA O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl 3211287 IHRWSJNDLIMJPF-FQEVSTJZSA-N 411.839 5.208 0 50 HKAA CN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2cc(Cl)ccc21 3651189 HJRUTTGCJXGKRA-UHFFFAOYSA-N 424.729 5.752 0 50 HKAA O=C(Nc1ccnn1C1CCN(C/C=C/c2ccccc2)CC1)c1ccccc1Cl 11841378 BPNZVQKZOBUSKT-RMKNXTFCSA-N 420.944 5.139 0 50 HKAA O=C(CCC1CCN(Cc2cccc(F)c2)CC1)NCc1cccc(C(F)(F)F)c1 11879642 NGPIVWDRFSUAMP-UHFFFAOYSA-N 422.466 5.153 0 50 HKAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)c1 12319504 IDGKULBDQYJCEL-HHHXNRCGSA-N 420.516 5.207 0 50 HKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20615488 NQKJLALGYPLPIH-UHFFFAOYSA-N 411.811 6.269 0 50 HKAA O=C(c1nccc2ccccc12)N1CCCCC[C@@H]1c1cc(-c2cccs2)on1 71375950 RNZDHJJABIFZTM-LJQANCHMSA-N 403.507 5.709 0 50 HKAA Cc1nc(-c2ccc(F)cc2)sc1C(=O)Nc1ncc(C2(O)CCCCC2)s1 225401491 RRDBQAUWCLPNMV-UHFFFAOYSA-N 417.531 5.118 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2C2(C)OCCO2)C1 257347476 IXDXUHKVPQMDIH-GTYJCMKRSA-N 404.591 5.340 0 50 HKAA COc1ccc([C@H](NC(=O)C[C@@H](c2ccsc2)n2cccc2)C(C)C)cc1OC 263587300 FHUMTYGAEUOQKU-WMZHIEFXSA-N 412.555 5.060 0 50 HKAA CCCCn1ncc(N[C@H](CCC)c2ccc(Oc3ccccc3)cc2)c1C(C)C 2325822384 UFSDICWVYRKYKO-XMMPIXPASA-N 405.586 7.552 0 50 HKAA O=C(Nc1cc(NC(=O)c2ccccc2)cc(Oc2ccc(O)cc2)c1)c1ccccc1 710878 UPULKBZOQOGAJM-UHFFFAOYSA-N 424.456 5.689 0 50 HKAA Cc1ccc(S(=O)(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)cc1 755043 GLPUVZVISKBNDO-VWLOTQADSA-N 405.563 5.679 0 50 HKAA Cc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1 825717 ZLINNAOFMVNSCU-RUZDIDTESA-N 416.546 5.330 0 50 HKAA COc1cccc([C@@H](CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1 877589 HOVMMDREJSUEDD-RUZDIDTESA-N 424.500 5.348 0 50 HKAA aggregator Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 1173706 KMXXQJFKEZTYFL-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1cccc2ccccc12 1176068 QWLVQGRBXNVLCV-UHFFFAOYSA-N 413.340 5.346 0 50 HKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1cccc(Cl)c1Cl 1181479 ABTCPJGREVHDJM-UHFFFAOYSA-N 405.306 5.282 0 50 HKAA Brc1ccc(Nc2nc(-c3cccnc3)cs2)c(Br)c1 1210643 XPTXUMJKVPUYPB-UHFFFAOYSA-N 411.122 5.474 0 50 HKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)cc1 1413972 FBYJRNJGSBBAGS-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA C[C@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)c1ccccc1 2101449 GYMMHQDFFIJDGY-HNNXBMFYSA-N 404.849 5.764 0 50 HKAA biogenic COCc1cc(C(C)(C)C)c(OC(=O)Nc2ccc(Cl)cc2)c(C(C)(C)C)c1 2172500 STZPQDYQDZRLMJ-UHFFFAOYSA-N 403.950 6.692 0 50 HKAA C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]1C2(c1ccccc1)c1ccccc1 2813238 OXXHSRIFRQTWCT-NFBKMPQASA-N 422.311 5.489 0 50 HKAA O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)c1cccc(Cl)c1Cl 2997859 JJHOVJBXSRBPEH-UHFFFAOYSA-N 404.680 6.130 0 50 HKAA CCCCN1C(=O)C(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21 5013414 SMEIUJISWVBHDJ-UHFFFAOYSA-N 419.528 6.130 0 50 HKAA COc1ccccc1-c1cc(C(=O)NCc2cccc(Cl)c2)c2ccccc2n1 5048709 SKQJOSRGUXRUKM-UHFFFAOYSA-N 402.881 5.494 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@@H]3c1ccc(C)cc1 9969709 ZNNBHKJRXMLNSQ-RUZDIDTESA-N 417.553 5.475 0 50 HKAA Cc1ccc2nc(OCc3ccccc3Cl)c(CN(C)Cc3nccs3)cc2c1 14968797 QYFMQTBBUQUBGA-UHFFFAOYSA-N 423.969 5.864 0 50 HKAA CC(C)N1C[C@@H](CCN2CCCCCC2)C(c2ccccc2)(c2ccccc2)C1=O 71769355 KACDNJPTZWHPLB-RUZDIDTESA-N 404.598 5.106 0 50 HKAA CCOC(=O)CCCCCCOc1cc(Br)cc(Br)c1 140927140 JEZDOMQUQOGVNI-UHFFFAOYSA-N 408.130 5.104 0 50 HKAA FC(F)(F)c1ccc(C[C@H]2C[C@@H]2Nc2ccnc3cc(Br)cnc23)cc1 2325862135 KFMBBSNGZVUNQO-LRDDRELGSA-N 422.248 5.454 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)cc3)cc12 623764 VYQREPZVULCTAN-UHFFFAOYSA-N 423.690 5.913 0 50 HKAA biogenic COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)ccc3F)c3ccccc3n2)c1 651604 HZPASHJWMMWMBX-UHFFFAOYSA-N 416.452 5.619 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2Cl)c1 1174359 MZGRTXASNXJNNR-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1ccc(-c2csc(NC(=O)COc3ccccc3)c2C(=O)OC(C)C)cc1 2101465 BQQVHMBMWHALAS-UHFFFAOYSA-N 409.507 5.306 0 50 HKAA CC[C@H]1CCc2c(sc(NC(=O)c3c(Cl)cccc3Cl)c2C(=O)OC)C1 2114785 XTQYEZGNAHCUKM-JTQLQIEISA-N 412.338 5.609 0 50 HKAA O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 2163792 OLWMSXPKBVMLAD-VAWYXSNFSA-N 418.496 6.362 0 50 HKAA CCOC(=O)c1c(C)oc2c1cc(O)c1c2c(-c2ccccc2)nn1-c1ccccc1 2268665 SHXNMRQEBIPVHG-UHFFFAOYSA-N 412.445 5.629 0 50 HKAA S=C(c1ccccc1)N(c1ccccc1)N(C(=S)c1ccccc1)c1ccccc1 2831216 RQIRKMFLSJLEMJ-UHFFFAOYSA-N 424.594 6.666 0 50 HKAA Cc1ccc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2)c(C)c1 2946716 PIKPCYKIIGLGRP-QJOMJCCJSA-N 413.473 5.106 0 50 HKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccccc1F 4043302 HHENDIZMXGIKGA-UHFFFAOYSA-N 410.784 5.597 0 50 HKAA COc1ccc(NCN2C(=O)S/C(=C/c3ccc(SC)cc3)C2=O)cc1Cl 6672380 IUSDWJKQOAQDIF-RQZCQDPDSA-N 420.943 5.176 0 50 HKAA O=C(Nc1ccc(F)cc1F)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2 8603382 WUQBTGKCACTVMO-UHFFFAOYSA-N 421.447 5.054 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2ccccc2F)o1 9013616 IMIDNSSLYFMLIU-UHFFFAOYSA-N 423.513 5.203 0 50 HKAA O=C(c1cc(-c2ccccc2)no1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 11871498 KRQQRDFUZZSDKU-UHFFFAOYSA-N 402.494 5.325 0 50 HKAA O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12431601 SJWBLPFLMIHRSV-JOCHJYFZSA-N 405.860 5.143 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3ccc(Cl)s3)C2)c(C)c1 15063439 KFZFWBMZRBICPA-MRXNPFEDSA-N 406.979 5.349 0 50 HKAA CSc1ccc(-c2nc(CN3CCC(Oc4cccc(F)c4)CC3)c(C)o2)cc1 19145881 FTJLVAWUFLRUOE-UHFFFAOYSA-N 412.530 5.554 0 50 HKAA COc1ccc(-n2ncc([C@H](C)NCc3cnc(-c4ccccc4)s3)c2C)cc1 19792493 AQWLJJMXHYVPMD-INIZCTEOSA-N 404.539 5.164 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)c12 20604488 MGFZDSGELUDBPC-UHFFFAOYSA-N 411.471 6.273 0 50 HKAA O=C(O)CC/C(=C/c1ccc(O)c(Br)c1)c1nc2ccccc2s1 169944837 NJJPIFTZJQCKEZ-XFXZXTDPSA-N 404.285 5.170 0 50 HKAA Cc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@@H](C)O3)cc1 1775965018 QDVIBAWIUWJEPE-LJQANCHMSA-N 423.516 5.101 0 50 HKAA O=C(Nc1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)s1)c1ccc(F)cc1 1775975398 ASYMJGMFCVVRNP-UHFFFAOYSA-N 409.417 5.528 0 50 HKAA C[C@@H](NC(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F)c1ccc(Cl)cc1 1875305389 CBFKUYRYDONQEK-XVGQJIODSA-N 410.867 6.055 0 50 HKAA Oc1nc(CSc2nc3ccc(F)cc3s2)nc2ccc(Br)cc12 1875328757 LIKXLWBZJUGIHD-UHFFFAOYSA-N 422.304 5.139 0 50 HKAA O=C(NCCc1ccc(-c2ccccc2)cc1)NC[C@@H]1CCCC[C@H]1c1ccccc1 1875352630 NVFCBTWTNVXQLT-SVBPBHIXSA-N 412.577 6.169 0 50 HKAA O=C(C[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCC1=O)c1ccc(Br)cc1 624360 JCMIWFDEJUADKS-OALUTQOASA-N 419.746 6.218 0 50 HKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccccc2F)C[C@H]1C 898869 LBUKPZAZCTXFCQ-OSPHWJPCSA-N 402.469 5.359 0 50 HKAA COc1cc(/C=C/C(=O)Nc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1 942448 GKXQVILZDGHEPR-WLRTZDKTSA-N 411.860 5.719 0 50 HKAA O=C(Nc1ccc(OC(F)(F)C(F)F)cc1)C(c1ccccc1)c1ccccc1 1020879 ZDVVDDZAIFNAPW-UHFFFAOYSA-N 403.375 5.694 0 50 HKAA O=C(Cn1c(SCc2ccccc2)nc2ccccc21)Nc1cccc2ccccc12 1068279 VIHSUSMNCQFCDZ-UHFFFAOYSA-N 423.541 6.121 0 50 HKAA Cc1ccc(CNC(=O)/C(=C/c2ccc(Cl)cc2)NC(=O)c2ccc(C)cc2)cc1 1143735 RWWQAUGSINLTDO-HAHDFKILSA-N 418.924 5.044 0 50 HKAA COc1ccccc1NC(=O)CSc1nccc(-c2ccc3ccccc3c2)n1 2805579 HVSSXOSSQLRYGN-UHFFFAOYSA-N 401.491 5.036 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)C(Cl)(Cl)Cl 2873784 AZJXIQXQMHVHNA-UHFFFAOYSA-N 417.075 5.422 0 50 HKAA CCCOC(=O)c1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1 2970958 JZOFYVILOPOJRU-UHFFFAOYSA-N 416.688 5.231 0 50 HKAA CC[C@H](C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC)c1ccccc1 4588167 STSDVZPSJQZXRC-IBGZPJMESA-N 418.493 5.088 0 50 HKAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc1 4912225 DSMJQVBAFZUVDE-FQEVSTJZSA-N 417.505 5.034 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(C)cc2C)sc2c1CC[C@@H](C)C2 5979952 GJQOQRMFAZCUFX-ZBFHGGJFSA-N 415.555 5.072 0 50 HKAA CC(C)n1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@H](C)C2 14057019 HYXQTPKBNXPAFL-AWEZNQCLSA-N 418.031 6.658 0 50 HKAA COc1ccc2cc([C@@H](C)NCc3c[nH]nc3-c3ccc(OC)c(F)c3)ccc2c1 19837253 JVTSAUUSHBSZRW-OAHLLOKOSA-N 405.473 5.237 0 50 HKAA O=c1[nH]c2ccccc2cc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 20780291 ILPWHOJWGPNOIA-AREMUKBSSA-N 423.491 5.296 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC([C@H](O)c2cccs2)CC1 67946614 IZARMWAJSIMISM-FQEVSTJZSA-N 402.947 5.311 0 50 HKAA CC(C)[C@H]1CC[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 71769541 ZRLNBWWGLOPJIC-SUWMKODTSA-N 412.746 9.134 0 50 HKAA 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@]12C 90614856 INBGSXNNRGWLJU-NBYCXFSTSA-N 402.663 6.504 0 50 HKAA endogenous CCCC[C@H](CC)C[Si](C[C@H](CC)CCCC)(c1ccccc1)c1ccccc1 169818756 PESGAKWXIKMFBD-WMPKNSHKSA-N 408.746 7.682 0 50 HKAA Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)o1 170634735 YCYCAXXIIJCOTP-OAQYLSRUSA-N 405.498 6.233 0 50 HKAA CO[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 257348007 ANHYVSUOAWVKKC-ZTGSQGDKSA-N 412.702 8.209 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1cccc(Cl)c1Cl)c1ccc(C(F)(F)F)[nH]1 2325874724 YSOQDGXMLPRJTR-KRWDZBQOSA-N 413.226 5.860 0 50 HKAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1OC(=O)c1ccccc1 625854 BSEUSDBTJQBXTB-UHFFFAOYSA-N 424.456 5.128 0 50 HKAA O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc(Br)cc1 850668 LQQDILVSQRVQPI-UHFFFAOYSA-N 405.251 5.279 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cnn2c1N[C@@H](c1ccco1)C[C@H]2C(F)(F)F 1068165 TWOJTCAODGATPF-ZBFHGGJFSA-N 424.810 5.351 0 50 HKAA CCC(=O)Nc1ccc2nc(SCc3ccc(Br)cc3)sc2c1 1157176 ACYJLTJYDIGIFQ-UHFFFAOYSA-N 407.358 5.700 0 50 HKAA Cc1ccc(Cn2c([C@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 5042119 PINFVJUTMWOGSJ-QFIPXVFZSA-N 409.533 5.530 0 50 HKAA CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(Cl)cc1 5309006 XPEJLNVFWVSNLF-UHFFFAOYSA-N 412.971 6.034 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@H]3C)c3ccccc3n2)c(OC)c1 5676838 ZGMJFTQDQALWNC-IIBYNOLFSA-N 404.510 5.228 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(C)cn3)c3cccc(Cl)c3n2)cc1 6283981 HOGCGYAOJAHBOT-UHFFFAOYSA-N 401.897 6.073 0 50 HKAA CCc1cccc2c(C(=O)C(=O)N3CCc4ccccc43)cn(Cc3ccccc3)c12 6659320 NVONWSJBMAWBEM-UHFFFAOYSA-N 408.501 5.024 0 50 HKAA COc1ccc(NC(=O)[C@H](C)Sc2cc(-c3ccccc3)nc(C)n2)cc1Cl 8654841 JXYAQHDPOWDWSA-ZDUSSCGKSA-N 413.930 5.233 0 50 HKAA Cc1ncc(CN2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)s1 11816756 JPGMMQBZPNCMNE-IBGZPJMESA-N 409.530 5.108 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC[C@H]2c2nc3ccccc3s2)c(C)o1 12712759 MDFMRSSZHIOPRV-FQEVSTJZSA-N 419.550 5.996 0 50 HKAA Fc1cc(F)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)c(Br)c1 17089081 VZUMOWJULYLDBU-UHFFFAOYSA-N 412.086 5.843 0 50 HKAA Cc1c(Cl)c(C(F)(F)F)nn1CCCNC(=O)Nc1cccc2ccccc12 20606765 CMAGTHTYGAFKEN-UHFFFAOYSA-N 410.827 5.229 0 50 HKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C2C3CC4CC(C3)CC2C4)cc1Cl 141643238 YOOCZIRJOZWOJF-TWJWQTCJSA-N 419.952 5.323 0 50 HKAA Clc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1 222051612 NOXDCUCUJFTIHW-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA CC(C)[C@@H](C)/C=C/[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(=O)C[C@]12C 257350342 WKSGKUYVQIETQT-DLSDCEPASA-N 414.674 6.670 0 50 HKAA Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)C(=O)CCC4)cc1C 645713 ODXVLWJMRQFGPX-UHFFFAOYSA-N 417.914 5.331 0 50 HKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCCC2 687141 SLLYFNQYHLBQPQ-UHFFFAOYSA-N 410.495 5.019 0 50 HKAA CC1=C(OC(=O)c2ccccc2)C(C)(C)[C@H](c2ccc(Br)cc2)OC1=O 717941 CTGVFOIXEATLQC-SFHVURJKSA-N 415.283 5.204 0 50 HKAA aggregator O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc(Br)c(Cl)c1)CC3 1051178 DRJGYHOKUUBVJB-UHFFFAOYSA-N 412.670 5.155 0 50 HKAA Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c(-c3ccccc3)cc(=O)oc12 1893493 UGZOPZQSHGTSTB-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA Clc1cc(Cl)c(Cl)c(-c2sc(Cl)c(Cl)c2Cl)c1Cl 2173376 KDSDCDNFHRZMDM-UHFFFAOYSA-N 401.356 7.989 0 50 HKAA O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 2697231 SRJLJHLXRWBILW-UHFFFAOYSA-N 423.428 5.236 0 50 HKAA Cc1cccc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)c1C 2808812 AHUGSCJAAFEFHU-UHFFFAOYSA-N 415.465 5.093 0 50 HKAA CC[C@H](C)c1ccc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1 2858546 BCCXFDIKQSJPKV-SFHVURJKSA-N 417.578 5.939 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)cc1 2867733 NZUDTQQYASVKQR-SFHVURJKSA-N 411.505 5.413 0 50 HKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(=O)NC(C)C)cc2)cc1 2886214 KLZUAAIQWWKGDN-UHFFFAOYSA-N 418.562 5.678 0 50 HKAA COc1ccc2[nH]c(C)c(CCNc3nc(C)nc4sc5c(c34)CCCC5)c2c1 4686432 DVLHRHLMMMNMEL-UHFFFAOYSA-N 406.555 5.331 0 50 HKAA Cc1cccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Cl)cc2Cl)c1 5061666 HDRMICURTLAGPK-XDHOZWIPSA-N 415.276 5.304 0 50 HKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 14981245 DOJSIIQNOGLQIY-RDGATRHJSA-N 422.638 5.500 0 50 HKAA N=c1n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc2n1Cc1ccccc1 19789909 XIIVCUFXWBFWFB-UHFFFAOYSA-N 410.304 5.160 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CN2CCc3ccccc3C2)cc1 19794728 DGZYFBXJOPXVBE-UHFFFAOYSA-N 410.439 5.516 0 50 HKAA COc1ccc(-n2cc(CNCc3cc(C(C)C)no3)c(-c3cccc(F)c3)n2)cc1 20212015 ITVKBTHVZQHHSU-UHFFFAOYSA-N 420.488 5.088 0 50 HKAA CC[C@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 251808205 OLHVXDZHFWULFC-VAYIMKSRSA-N 411.398 6.161 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@H]1c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 334163114 LVPZAHQVWVNTRN-KUHUBIRLSA-N 411.343 6.059 0 50 HKAA COC[C@@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cccc(-c2ccncc2)c1 1875349876 QZHXMKJBMXDKRD-NRFANRHFSA-N 414.427 5.227 0 50 HKAA O=C(N[C@H](c1ccccc1)c1cccc2ccccc12)c1cnoc1Cc1ccccc1 2325825604 WRJGTIYVGSOMTJ-HHHXNRCGSA-N 418.496 5.938 0 50 HKAA C[C@H](NCCCCc1ccc(Cl)s1)C(=O)Nc1ccc(Cl)cc1Cl 2325860361 DZHJVMFXQDDBLS-NSHDSACASA-N 405.778 5.648 0 50 HKAA O=C(C[C@H](c1ccc(Cl)cc1)[C@H]1CCCCC1=O)c1ccc(Br)cc1 624353 JCMIWFDEJUADKS-RTBURBONSA-N 419.746 6.218 0 50 HKAA CC(C)c1ccccc1Oc1coc2cc(OC(=O)c3cccs3)ccc2c1=O 954159 GXRLPWAOBMKVKN-UHFFFAOYSA-N 406.459 5.989 0 50 HKAA COc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccc(OC)cc32)cc1 985685 IAVRDEASBJAPMB-SBUREZEXSA-N 402.494 5.296 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 995292 SPHASUMEPJNFBZ-UHFFFAOYSA-N 410.473 5.558 0 50 HKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccccc2)N1Cc1ccccc1Cl 2416125 NKBOFPOZUDNFAV-NRFANRHFSA-N 401.849 5.192 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=O)c4ccccc4Br)c3)nc2c1 2869934 JWHMJEGBUMTXCH-UHFFFAOYSA-N 421.294 6.072 0 50 HKAA Cc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2945791 FAPMXZGCVDADHS-UHFFFAOYSA-N 402.457 6.180 0 50 HKAA O=C(O)c1ccccc1-c1ccccc1C(=O)N(Cc1ccccc1)c1ccccc1 3166254 ZRCQUCQRGKJKSP-UHFFFAOYSA-N 407.469 5.899 0 50 HKAA O=C(N/C(=C/c1cccc(Br)c1)c1nc2ccccc2[nH]1)c1ccccc1 3876526 LXPFNVNPIYWCJT-XSFVSMFZSA-N 418.294 5.254 0 50 HKAA COc1ccccc1[C@@H]1CN(c2cccc(Br)c2)N=C1c1cccs1 4611236 ARDIWVQMFXOPBD-KRWDZBQOSA-N 413.340 5.527 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2F)cc1OC 5073973 UOANMYHLZNCCKC-NRFANRHFSA-N 410.876 5.852 0 50 HKAA Cc1c(Cl)cccc1Nc1nc2ccc(C(=O)c3ccccc3)cc2n2cnnc12 6901601 OHYAMBUNYHSQLI-UHFFFAOYSA-N 413.868 5.214 0 50 HKAA O=C(c1csc2c1CCCC2)N1CCN(C(c2ccccc2)c2ccccc2)CC1 17090839 ZSSAQVLVKNUTCD-UHFFFAOYSA-N 416.590 5.174 0 50 HKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20603993 FCCOREULQVFKAW-UHFFFAOYSA-N 407.873 5.827 0 50 HKAA O=C1[C@H]2[C@@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 101878265 UQVFRDYSNFTPFB-NVPYSNMXSA-N 415.920 5.807 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccnc3)C[C@@H]21 169685680 KTOYHMFQSXAHEV-REWPJTCUSA-N 407.420 5.001 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(F)c(F)c2)cc1 248179640 CQBOASORTGPFAK-URXFXBBRSA-N 422.431 5.224 0 50 HKAA COc1cc(C)c([S@](C)=O)cc1OCc1cc(-c2cccc(F)c2F)ccc1F 1875360134 ZMUYQUPKRFQELT-LJAQVGFWSA-N 420.452 5.404 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc2c(c1)OCO2 1119267 OBTWZDBYUMNPBF-UHFFFAOYSA-N 408.866 5.598 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)Nc1ccccc1Cl 1127968 ZBDPRDONSLQHEY-UHFFFAOYSA-N 424.284 5.223 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc([C@@H](C)CC)cc3)c3ccccc3n2)cc1 2082489 HNMYCKXMPSCOCW-IBGZPJMESA-N 408.545 7.230 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1 2270321 NLSFUJIQIPAOBK-YCRPNKLZSA-N 411.332 6.586 0 50 HKAA COP(=O)(OC)[C@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 2290383 SHMIKTJMPZYLIZ-KRWDZBQOSA-N 409.220 5.527 0 50 HKAA O=C(Nc1nnc(CCc2ccccc2)s1)c1ccccc1Oc1ccccc1 2734658 STRFMVFBIMKLPN-UHFFFAOYSA-N 401.491 5.368 0 50 HKAA Ic1ccc(OCCCCOc2cccc3cccnc23)cc1 2937513 OYTMXLXAGKHABU-UHFFFAOYSA-N 419.262 5.077 0 50 HKAA Cc1c(OCc2c(F)c(F)c(F)c(F)c2F)ccc2c3c(c(=O)oc12)CCCC3 2976720 PZBKEHUXMCIQBO-UHFFFAOYSA-N 410.338 5.255 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccc(F)cc2)n1-c1ccccc1)CCCC3 2997684 XABMHSCOPGQHEM-UHFFFAOYSA-N 422.550 5.757 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(Cl)cc1 4322101 ILUKBKNLYHVCCM-UHFFFAOYSA-N 415.898 5.263 0 50 HKAA CCCCCOc1ccccc1NC(=O)O[C@H](COCCCC)CN(CC)CC 4566948 DUKDRYPATYUSIB-FQEVSTJZSA-N 408.583 5.331 0 50 HKAA CC[C@@H](NS(=O)(=O)c1ccc(OC)c2ccccc12)C12CC3CC(CC(C3)C1)C2 4578104 MKXLVBSJWPGOAT-YLGSBGTBSA-N 413.583 5.122 0 50 HKAA CCCC[C@H](C(=O)Nc1ccc(C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 4724363 PQRGIRJBCLOZPU-GOSISDBHSA-N 419.308 5.095 0 50 HKAA O=C(c1ccccc1)[C@H](n1nnc2ccccc21)n1c2ccccc2c2ccccc21 5331602 APEGVIHITUGEJI-SANMLTNESA-N 402.457 5.469 0 50 HKAA COc1cc([C@H]2CCN(Cc3ccoc3)c3ccccc3S2)cc(OC)c1OC 15005912 TVUFFTCCOCQVMP-OAQYLSRUSA-N 411.523 5.549 0 50 HKAA C[C@H](NC(=O)OC[C@]1(C)C2=C(CC[C@@H]1C)CCC21SCCS1)c1ccccc1 43762404 OTPRDMIDMOUNFB-HOIFWPIMSA-N 417.640 6.177 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cccc(Cl)n1 169747734 SRBYIFPGENOZFS-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA O=C(c1cc(O)ccc1C(F)(F)F)N1CCC(c2nc3ccccc3s2)CC1 170607834 NNNVHXYVIMCXKN-UHFFFAOYSA-N 406.429 5.041 0 50 HKAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@@H]5C[C@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 253598875 GMBQZIIUCVWOCD-QODXPZALSA-N 416.646 5.794 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)N(C)N=O)CC[C@H]32)C1 257347661 OSEUSDPKNGVSLT-MIHGEYOFSA-N 404.595 5.579 0 50 HKAA COc1ccc(OC)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1 875060 KIQJXLMODIXUGC-OAQYLSRUSA-N 423.490 5.029 0 50 HKAA C[C@@H](OC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1cccc(Cl)c1 992474 YFKINUYUIVKWAE-OAHLLOKOSA-N 407.853 5.021 0 50 HKAA CCc1c(C)sc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1C(N)=O 1114712 VIVJHXBHGXRQBY-UHFFFAOYSA-N 419.506 5.087 0 50 HKAA CCCc1sc(NC(=O)c2cccs2)nc1-c1ccc(Br)cc1 1186367 CENZNYLCVIDBIM-UHFFFAOYSA-N 407.358 5.839 0 50 HKAA Cc1sc2nc(SCc3ccccc3Cl)n(-c3ccccc3)c(=O)c2c1C 2070609 LATMVHDOEBVYRG-UHFFFAOYSA-N 412.967 6.010 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)c(Cl)c1 2132470 WFRSBQJESNGTBX-MRVPVSSYSA-N 423.521 5.815 0 50 HKAA COc1cccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)c1 2206038 WGXYKCYGDFHPTO-UHFFFAOYSA-N 400.474 5.588 0 50 HKAA Cc1ccc(C)c(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 2688098 DSOHCFCSJJFCKF-MRXNPFEDSA-N 406.140 5.495 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1Cl 2829722 UWFKHTZEGKJVQF-UHFFFAOYSA-N 420.896 6.416 0 50 HKAA CCc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccc2)cc1 2869036 IKRRQCUBHJKPJF-QFIPXVFZSA-N 415.876 5.759 0 50 HKAA C[C@@H](c1ccc(CCc2ccccc2)cc1)c1cc2ccc1CCc1ccc(cc1)CC2 3136858 ZKBMLCGMWJHXCH-DEOSSOPVSA-N 416.608 7.507 0 50 HKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1ccc(OC)cc1)CCC3 4028546 UBQTZFZRFHWQHO-UHFFFAOYSA-N 406.522 5.992 0 50 HKAA biogenic Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccco4)c3C)nc2c1 5587543 CIAYWOZMNVFLEY-UHFFFAOYSA-N 405.479 5.140 0 50 HKAA C[C@H](c1ccccc1)[C@@H]1NC(=O)c2nc(C(F)(F)F)cc(-c3cccs3)c2N1 6824288 TYCPKFMEERNDKD-ZMZPIMSZSA-N 403.429 5.114 0 50 HKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 12192434 RDTQREDQOSTTBU-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccc(OC)c4)=NN23)cc1 12195599 LHKPYFXPEGBTQL-VWNXMTODSA-N 420.896 5.600 0 50 HKAA CSc1ccc(-c2nc(CN3CCC[C@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)cc1 12444632 GMYKFRKPFAPJMS-NRFANRHFSA-N 422.529 5.724 0 50 HKAA O=C(CC1=CCCCC1)N(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 14980189 ZNRWZCTZZQNZNA-DEOSSOPVSA-N 409.618 5.345 0 50 HKAA O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2ccc(O)cc2)CC1 15065794 ZPVYXENQDZCWLL-UHFFFAOYSA-N 404.485 5.049 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3ccc(Cl)c(C)c3n2)cc1 18188652 CJUWHYLMZIBTKA-CALCHBBNSA-N 420.984 6.544 0 50 HKAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 20605910 DDQDHPCXBJGFJR-ZJSXRUAMSA-N 418.880 5.101 0 50 HKAA C[C@@H](Nc1ccc(-c2nnc(Br)o2)cc1)c1ccc(OC(F)F)cc1 170603403 VOWWBYIWVXJFSG-SNVBAGLBSA-N 410.218 5.274 0 50 HKAA 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 257350538 YGJKELZDRWFHOR-ZDSZTMLKSA-N 404.679 6.584 0 50 HKAA Cc1cc(CN2CCC(c3ccnc(O)c3)CC2)c(C)c(CN2CCCC[C@@H]2C)c1 1772819778 SVKZXWJGYGHCNQ-FQEVSTJZSA-N 407.602 5.158 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(-n4ncc5ccccc54)cc3)cc2)nn1 1875335162 URPVRFSGXVDKBG-UHFFFAOYSA-N 421.460 5.169 0 50 HKAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccccc1NC(=O)c1cccc(Br)c1 1140805 CZNBJIOCXQXYOD-HUUCEWRRSA-N 415.331 5.105 0 50 HKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccccc3C)cc2)cc1 1911474 VIBKVAIDIGIRHY-UHFFFAOYSA-N 416.521 5.607 0 50 HKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(F)cc1)c1ccccc1 2838091 HHDKFDUTYVQGCZ-UHFFFAOYSA-N 423.900 5.702 0 50 HKAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1cccc(Cl)c1Cl 2859452 JYERNBHJBFSIDI-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N(C)C)c2ccccc12 2977084 BTELYYACFVJEFA-ZDUSSCGKSA-N 403.309 5.619 0 50 HKAA Cc1cc(C)c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1C 3085964 FKMGVMYKQOZSGJ-UHFFFAOYSA-N 421.107 6.176 0 50 HKAA O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCCC1=O)c1ccc(Cl)cc1 4531617 PFMLCDPCWIWWRN-ZWKOTPCHSA-N 423.767 7.153 0 50 HKAA CC(C)(C)c1ccc(-c2cc(N3C(C)(C)CCCC3(C)C)c3ccccc3n2)cc1 4541729 USXFGKJNSCVGCP-UHFFFAOYSA-N 400.610 7.747 0 50 HKAA Fc1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1Cl 5041309 IMLBTFSYHNWRDI-UHFFFAOYSA-N 404.942 5.410 0 50 HKAA Cc1ccc(NC(=O)[C@H](NC(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1 5065720 UNMVHSRFMOBAGX-KROKWJMESA-N 408.586 5.215 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H](C(=O)c2cccc(C(F)(F)F)c2)C1 11873395 UENUVFGZWNCBSR-GOSISDBHSA-N 407.480 5.195 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C2CCCCC2)cc1 39581626 BYWCZOFGWADRKP-IFMALSPDSA-N 419.327 6.582 0 50 HKAA CN(C(=O)C(C)(C)Nc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 263640129 YQCXNMUCGWYRJS-UHFFFAOYSA-N 406.235 5.261 0 50 HKAA Cn1c(-c2cccc(Cl)c2)cn(CC(=O)c2ccc(-c3ccccc3)cc2)c1=N 334157645 XRLXPAVKWYPXPW-UHFFFAOYSA-N 401.897 5.176 0 50 HKAA c1ccc(-c2nc(NC[C@@H]3C[C@@H]3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1 1775976886 RBISWWCKDWTTCZ-FCHUYYIVSA-N 418.500 6.167 0 50 HKAA CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nc2ccccc2c1=O 629619 NLRYPTKESVDRFO-UHFFFAOYSA-N 400.503 5.058 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc(F)c3)c3ccccc3n2)c(OC)c1 656416 SRLFAAOGGPAYNS-UHFFFAOYSA-N 402.425 5.310 0 50 HKAA COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)c(OC)cc1Br 710662 QIECPDBHUVTTDF-OAHLLOKOSA-N 412.283 5.094 0 50 HKAA COc1cccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)c1 865350 OKEHQLMOPXHYOI-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA COc1cccc(C(=O)Nc2cccc(O[C@@H](C)C(=O)c3cccc(Cl)c3)c2)c1 993006 YXRBBJGYVCVLGL-HNNXBMFYSA-N 409.869 5.251 0 50 HKAA O=C(CCC(=O)Nc1cc(Cl)ccc1Cl)Nc1cc(Cl)ccc1Cl 1114138 QMGYQWSMCNFGOW-UHFFFAOYSA-N 406.096 5.658 0 50 HKAA CCOc1cccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 1166337 SEZGWXNKHQVLHZ-UHFFFAOYSA-N 400.478 6.071 0 50 HKAA Cc1ccc(C(=O)c2cccc(NC(=O)c3ccccc3Br)c2)cc1C 1215819 ZMCBKZCCDVQKNG-UHFFFAOYSA-N 408.295 5.549 0 50 HKAA Cc1cc(O[C@H](C)C(=O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2119331 UIEJIRIYLMCTQC-LJQANCHMSA-N 412.485 5.651 0 50 HKAA biogenic O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1c1ccc(Cl)cc1 2187829 ZPVMQJPGQYJMQV-IBGZPJMESA-N 413.702 5.874 0 50 HKAA CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Br)cc3)ccc12 2263262 ILHQCCGBVVAPOZ-UHFFFAOYSA-N 415.283 5.160 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1 2855773 WUTQORPPVZGPGX-MRXNPFEDSA-N 406.482 5.371 0 50 HKAA c1ccc(CSc2nnc3c(n2)O[C@@H](c2cccs2)Nc2ccccc2-3)cc1 2878243 IFZWWUMVLPNTTE-IBGZPJMESA-N 404.520 5.396 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)cc1 2930459 IITQBFTUOFPCMZ-UHFFFAOYSA-N 416.477 5.804 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3cc(C(C)C)ccc3n2)cc1 3046896 YDWJWKBBBNKPQH-LJQANCHMSA-N 424.544 6.525 0 50 HKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 4912655 OAXFVWSOBAJPDF-SFHVURJKSA-N 403.478 5.170 0 50 HKAA C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 4980378 KCQBXTRGJHSTQQ-OAHLLOKOSA-N 416.409 5.477 0 50 HKAA CC(C)c1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746015 WITOFMFBMHCGHT-UHFFFAOYSA-N 416.344 6.340 0 50 HKAA COc1ccc(Cl)cc1NC(=S)Nc1nc2ccccc2n1Cc1ccccc1 17093411 ULRNTJBNFXSVQQ-UHFFFAOYSA-N 422.941 5.556 0 50 HKAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(CSc2ccccn2)c1 17355298 LCBLMBWJTCEKMF-HSZRJFAPSA-N 419.550 5.359 0 50 HKAA CCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3cccs3)C[C@@H]21 146651230 RXCPGOPMUMFWIZ-AVRDEDQJSA-N 410.926 6.043 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@H]3c3cccs3)n2)cc1 1857798490 JENHVJBPGGJDIZ-MSOLQXFVSA-N 401.491 5.516 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856831 VQQSZBVUKRUMRS-ILBGXUMGSA-N 423.597 5.813 0 50 HKAA biogenic CC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Cl)cc1Cl 1123260 QZXLGNFARFZXIA-UHFFFAOYSA-N 417.086 5.071 0 50 HKAA Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1 1751810 BAFKRPOFIYPKBQ-UHFFFAOYSA-N 402.064 6.675 0 50 HKAA aggregator,in-vivo O=C(COc1ccc(Cl)cc1Cl)NCCSCc1c(F)cccc1Cl 2815118 XRKKBEXBLOWAKW-UHFFFAOYSA-N 422.736 5.214 0 50 HKAA Cc1cccc(OCC(=O)Nc2c(C(=O)Nc3ccc(F)cc3)oc3ccccc23)c1 5035515 GANJUTVEDGLSID-UHFFFAOYSA-N 418.424 5.150 0 50 HKAA Fc1ccc([C@@H](Nc2ccccc2Cl)c2nnc(-c3ccccc3Cl)o2)cc1 8594469 SDPLNTOQYGWTFK-LJQANCHMSA-N 414.267 6.384 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(Cl)cc1Cl 13331505 UFISDAHJWBXLJL-UHFFFAOYSA-N 423.731 6.152 0 50 HKAA CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nc(Cc2cccc(F)c2)no1 15068421 RQTSVNYPSGKRFH-XMMPIXPASA-N 404.489 5.036 0 50 HKAA O=C(C[C@@H]1Sc2ccccc2N=C1O)Nc1cc(C(F)(F)F)ccc1Cl 17180065 WMUYKVUQEJHSPC-AWEZNQCLSA-N 400.809 5.450 0 50 HKAA CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)C1(C)C 19799855 QWEPZKQWNVXKDO-PPGBDMEFSA-N 402.575 5.449 0 50 HKAA CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCC(=O)O)C1 36372129 JUPFWUQPXGJVAK-SECFJKPDSA-N 404.591 5.340 0 50 HKAA CCc1ccc([C@H]2COCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 170633011 HBGZEXNYUITKLL-OAHLLOKOSA-N 421.337 5.093 0 50 HKAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccc(F)cc1)OCCO3 1875257074 WPPHGIGYRZMYOO-OAHLLOKOSA-N 412.530 5.182 0 50 HKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc2nc[nH]c2c1 1875273912 FQPJDBHZSCLYSM-UHFFFAOYSA-N 401.470 5.692 0 50 HKAA CC[C@H](C)Sc1ccc(NC(=O)c2ccc3c(Br)cnn3c2)c(C)c1 2325840933 YJLSYZLRAGUXNJ-ZDUSSCGKSA-N 418.360 5.548 0 50 HKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NCC(C)(C)c5ccncc5)(C4)C2)C3)cc1 2325860670 PCXIZXWDJHXZGO-CUFNRJLSSA-N 402.582 5.322 0 50 HKAA COc1ccc(CN(CC[C@]2(Cc3ccccc3)CCOC(C)(C)C2)C(C)=O)cc1 856789 FTNJPIBIZVZHFX-AREMUKBSSA-N 409.570 5.252 0 50 HKAA biogenic COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1125202 CHCYEALOXXRAMD-UHFFFAOYSA-N 422.282 5.253 0 50 HKAA COc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 1186194 HGEYCYGRQOQKHJ-UHFFFAOYSA-N 404.491 5.298 0 50 HKAA Cc1cc(O[C@@H](C(=O)O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2239509 PKNZZFJXWYSIPV-XMMPIXPASA-N 414.457 5.205 0 50 HKAA COc1ccc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1F 2320784 AFNBDSQZKDEXIU-UHFFFAOYSA-N 409.461 5.513 0 50 HKAA CCCCCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2853493 XGQBPRICZTYFSR-UHFFFAOYSA-N 402.523 5.738 0 50 HKAA CC[C@@H](C)c1ccc(NC(=S)Nc2cccc(C(=O)NCc3ccccc3)c2)cc1 2858545 BCCXFDIKQSJPKV-GOSISDBHSA-N 417.578 5.939 0 50 HKAA CCc1ccccc1NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963506 WLMRKJWMHFXBAJ-UHFFFAOYSA-N 422.248 7.234 0 50 HKAA O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 3065162 JJFZQQQAZZZXRY-UHFFFAOYSA-N 400.217 5.843 0 50 HKAA Brc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c1 4661969 BGAHSEUJPBDBFE-RBBKRZOGSA-N 405.295 5.691 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2ccccc2C(F)(F)F)c(Br)c1 4702879 ZGPBZAGRAMLMRZ-UHFFFAOYSA-N 416.237 5.609 0 50 HKAA COc1ccc(C2(CNC(=O)Cc3cccc4ccccc34)CCCC2)cc1OC 5094277 QHLCFXJAYQDSFH-UHFFFAOYSA-N 403.522 5.028 0 50 HKAA c1ccc(C(Sc2nc3ccccc3s2)(c2ccccc2)c2ccccc2)cc1 5515756 WNPALTCIKPIRCF-UHFFFAOYSA-N 409.579 7.381 0 50 HKAA CC(=O)c1cc(CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)cs1 12373593 RJPPMDINBWDDHS-UHFFFAOYSA-N 422.953 5.374 0 50 HKAA CSc1ccc2cc(CN[C@@H](C)c3csc(C)n3)c(OCC(C)C)nc2c1 14984930 BFDPGJFOLQQWMJ-AWEZNQCLSA-N 401.601 5.607 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)s1 20602826 SGHDOSNTQGPFCY-UHFFFAOYSA-N 403.885 6.416 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)c(OC)c1 20775107 XBKCXIFMPSVWQA-AREMUKBSSA-N 414.505 5.038 0 50 HKAA Brc1cc(Br)cc(-n2c3ccccc3c3ccccc32)c1 90548721 YXHXRBIAIVNCPG-UHFFFAOYSA-N 401.101 6.309 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C 257349225 MORIJPBWWVLFCE-RNWIMVDMSA-N 400.691 7.779 0 50 HKAA CC(C)SCc1nnc2sc(-c3cc(-c4cccs4)nc4ccccc34)nn12 1776111057 RNYQLBVFOSMCGN-UHFFFAOYSA-N 423.592 5.771 0 50 HKAA O=C(c1cc(-c2ccc3ccccc3c2)on1)N(Cc1cccs1)c1ccccn1 1857798514 LGKQDOCNDGKPSE-UHFFFAOYSA-N 411.486 5.798 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@@H]32)C1 2080870447 JBALICPRCDQXRA-HDQSNGONSA-N 416.602 5.998 0 50 HKAA COc1ccc2c(Cl)c(C(=O)N3CCN(c4ccccc4)CC3)sc2c1Cl 1056158 WGWBVWOQJJINNL-UHFFFAOYSA-N 421.349 5.179 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1 1110807 STEHLMSNAQDCGI-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA CC(C)OC(=O)c1ccc(NC(=O)Nc2ccc(Br)cc2Cl)cc1 1121340 NKGIDKRXHYYOJK-UHFFFAOYSA-N 411.683 5.312 0 50 HKAA O=C1C[C@@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(Cl)cc1Cl 1139371 ALAPCKDLKCTPHK-HSZRJFAPSA-N 422.311 5.633 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(OC(C)C)cc4)cc3n2)cc1 1167663 IQUJYPHHHQDHMB-UHFFFAOYSA-N 400.482 5.077 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccccc4C)ccc3o2)cc1Cl 1168534 IJTRJBDRNXOENA-UHFFFAOYSA-N 422.868 5.483 0 50 HKAA CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3cccc4ccccc34)nc12 1195535 ADNNEPHGBBSDLU-UHFFFAOYSA-N 424.548 5.654 0 50 HKAA CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 1755824 HOKUXFRXYFVABD-NRFANRHFSA-N 409.894 7.277 0 50 HKAA CC(C)(C)c1cc(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 2273231 LXWZXEJDKYWBOW-UHFFFAOYSA-N 424.669 7.879 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)sc2c1 2736280 ZGDGVMRZVVJYOE-UHFFFAOYSA-N 402.903 6.378 0 50 HKAA CCCCc1ccc(-c2cc(C(=O)NC3CC3)c3cc(Br)ccc3n2)cc1 2782947 MKEMCJSQMAZVGT-UHFFFAOYSA-N 423.354 5.899 0 50 HKAA Cc1cc(C)cc(NC(=O)C(Cc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)c1 2840863 AKIFWLFAUHEFJC-UHFFFAOYSA-N 400.522 5.356 0 50 HKAA COc1ccc(C(=O)C[C@@H](Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 2870283 DYWGHQPMXSHMII-OAQYLSRUSA-N 400.305 6.428 0 50 HKAA O=C(COc1ccc(Cl)cc1)NCCSCc1ccc(Cl)c(Cl)c1 2984530 FAKAKGPABNVLBR-UHFFFAOYSA-N 404.746 5.075 0 50 HKAA Clc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 4834821 DTOBGDCSMFDRIY-AOYPEHQESA-N 410.904 6.736 0 50 HKAA Cc1ccc(N2C(=O)S/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1 5682922 FQBWJXIIQHLDGL-PXLXIMEGSA-N 401.487 5.815 0 50 HKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)N3CCCCC3)c2c1 5942828 PUUATRDPGZQQJZ-UHFFFAOYSA-N 409.327 5.599 0 50 HKAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1ccc(C(C)(C)C)cc1 8590954 WHDYCYLVSGWIOL-UHFFFAOYSA-N 402.473 5.418 0 50 HKAA Cc1ccccc1OC1CCN(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)CC1 11934960 NWRBXGUFDPVPBR-UHFFFAOYSA-N 417.431 5.107 0 50 HKAA CC(C)c1csc(CN2CCC[C@H](CNC(=O)c3cccc4ccccc34)C2)n1 12718046 KSRFHOQCQXMEIG-GOSISDBHSA-N 407.583 5.062 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@@H](C)c4ccccc4)c3n2)cc1 12844360 KMGBXZFQKYCQCW-HNNXBMFYSA-N 424.426 5.215 0 50 HKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 18066292 FVDORDOEAJRSRY-JQBYJRRVSA-N 420.295 5.390 0 50 HKAA CC(C)c1ccc(N[C@@H](c2ccc(Cl)cc2)P2(=O)OCC(C)(C)CO2)cc1 22130744 PMIJQVCKZPXNLH-HXUWFJFHSA-N 407.878 6.840 0 50 HKAA CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1 96272026 ZCALMLVWZSQGGR-UHFFFAOYSA-N 421.972 5.019 0 50 HKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12Cc1ccc(Cl)cc1N1CCCC[C@H]12 248040112 SMLTWUCDEBEXBR-RBBKRZOGSA-N 414.336 5.318 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1 263616703 KCUOKEVSVRWGAV-IBGZPJMESA-N 409.917 5.665 0 50 HKAA C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)CCc1ccccc1 625044 UBWXUGDQUBIEIZ-GKWROVLDSA-N 406.566 5.673 0 50 HKAA biogenic COc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OCc1ccccc1 677421 MRIRYNSPRBMLPL-HSZRJFAPSA-N 409.485 5.902 0 50 HKAA Cc1cc(C)c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(Cl)c1 951496 BDPVIXNRHQJOSF-UHFFFAOYSA-N 404.853 5.010 0 50 HKAA COC(=O)c1c(NC(=O)c2cc(C)oc2C)sc2c1CCCCCCCCCC2 2089041 GSPQZLKLHYLFDY-UHFFFAOYSA-N 417.571 6.216 0 50 HKAA CCCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 2836330 KRZYBVKSPVZXKR-UHFFFAOYSA-N 402.450 5.545 0 50 HKAA CCOc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3C(F)(F)F)C2)cc1 4725705 OZARYRFTYYCULD-HSZRJFAPSA-N 410.439 6.460 0 50 HKAA COc1cc2c(cc1OC)CN(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC2 4990114 CJWHRNUIRJNTLC-UHFFFAOYSA-N 411.586 5.563 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(-c2ccccc2Br)s1 9122191 XOQCYIPBALUKMR-UHFFFAOYSA-N 409.696 5.265 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)CC4CCCC4)CC3)cc2)c1 11839022 PUIURVTYMNSJKO-UHFFFAOYSA-N 404.554 5.419 0 50 HKAA O=C(CN1CC[C@@H](c2ccccc2)C1)N1c2ccccc2Sc2ccc(Cl)cc21 227144431 NMVDDTWZIMUWJQ-GOSISDBHSA-N 420.965 5.959 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)[C@@H]2O)cc1 247984316 YMJKZILDEATXRU-BFHIZKDQSA-N 404.550 5.614 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@]2(C)CCC(=O)O2)C1 253500782 ZSUHSKYVVTXINZ-RSLBGWIZSA-N 414.586 5.593 0 50 HKAA biogenic CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 254395071 HEBSTICEHROLMY-LIHYSHQUSA-N 416.602 5.373 0 50 HKAA CC(C)=C1[C@H]2c3ccccc3[C@H]1[C@@]1(Cl)[C@]2(Cl)C(Cl)=C(Cl)S1(=O)=O 257347185 XUKZDNARABUSEA-BHTHQVBYSA-N 410.149 5.205 0 50 HKAA CC1(C)CC[C@@H](NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)c2ccccc21 1875343201 UHZZQPVNXUUTPT-JOCHJYFZSA-N 405.925 6.255 0 50 HKAA Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccc(C)c(C)c4)cc3)oc2c1 2050025186 YKWWHHYINUUZAE-UHFFFAOYSA-N 413.517 6.697 0 50 HKAA CC(C)(C)c1ccc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1 2325823705 BECXYAXTZNYORT-UHFFFAOYSA-N 401.557 5.223 0 50 HKAA CC(C)(C)NS(=O)(=O)c1ccccc1NC(=O)c1csc(C2CCCCC2)c1 2325840630 JGWZZGHWRRSJAE-UHFFFAOYSA-N 420.600 5.125 0 50 HKAA O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1cccc(Oc2ccccc2)c1 1196612 GESKVBVTPFVPEU-UHFFFAOYSA-N 405.457 6.275 0 50 HKAA O=C(Nc1ccccc1-c1ccccc1)c1cc2cc(Br)ccc2oc1=O 1926032 FWGHFINEVYOFRE-UHFFFAOYSA-N 420.262 5.475 0 50 HKAA 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 2559932 INBGSXNNRGWLJU-UDLBQRMISA-N 402.663 6.504 0 50 HKAA Cc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccncc2)cc1C 2837606 DBJRKQOSJFXVSU-UHFFFAOYSA-N 402.523 5.117 0 50 HKAA O=C(CCCC(=O)OCC(=O)c1cccs1)Nc1ccc(Oc2ccccc2)cc1 2847984 QVOVORVZKPAWPI-UHFFFAOYSA-N 423.490 5.075 0 50 HKAA COc1ccc2nc(NC(=O)c3oc4ccc(Br)cc4c3C)sc2c1 3479209 JQZJUFHHJSJDHF-UHFFFAOYSA-N 417.284 5.374 0 50 HKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 4661065 RDTQREDQOSTTBU-RDPSFJRHSA-N 420.896 5.600 0 50 HKAA O=S(=O)(/C=C/c1ccccc1)N1c2ccccc2C=C[C@@H]1c1c[nH]c2ccccc12 4746520 CHEBLQAOJBUFEY-YFDWJFFGSA-N 412.514 5.743 0 50 HKAA CCCCOc1ccc(C(=O)Nc2ccc(Br)c(Cl)c2)cc1OC 4828875 YDGOSDNWLSWWPE-UHFFFAOYSA-N 412.711 5.542 0 50 HKAA CCCc1ccc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1 8743086 WBSUWQUTFAFJPO-UHFFFAOYSA-N 402.907 5.367 0 50 HKAA COc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1Cl 8830826 GKXRLOHSWFITHX-UHFFFAOYSA-N 418.840 5.081 0 50 HKAA Brc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)c1 12195449 BGAHSEUJPBDBFE-UNMCSNQZSA-N 405.295 5.691 0 50 HKAA OCc1ccc(CN2CC[C@@H](c3cccc(C(F)(F)F)c3)Sc3ccccc32)o1 14969086 BMUYKYOOMLAEET-FQEVSTJZSA-N 419.468 6.034 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)s1 20604402 XPCMCLYINJWGHK-UHFFFAOYSA-N 417.412 5.483 0 50 HKAA O=C(NCc1ccccn1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 245256090 NNDAFHZMYZKVOO-YVQVFXEXSA-N 409.533 5.308 0 50 HKAA O=C(c1cnc2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)Sc1ccccc1 261494795 HHOCRUXURBNENS-UHFFFAOYSA-N 406.763 5.574 0 50 HKAA Cc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(F)cc4)cc3)s2)cc1 1775976102 JFDCGWGQTDNBPY-UHFFFAOYSA-N 405.454 5.697 0 50 HKAA C[C@@H](CCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1 1875335649 AUAOSMVLUNLDAR-INIZCTEOSA-N 402.519 6.191 0 50 HKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)n1ccc2ccccc21 641383 TTXCUKIMKSTSQV-UHFFFAOYSA-N 403.048 5.642 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cc2ccccc2o1 678515 DROPLAMXKZVGIS-UHFFFAOYSA-N 413.930 5.203 0 50 HKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1ccccc1C(F)(F)F)C2=O 1121178 RLVHKVOJPWSHSH-UHFFFAOYSA-N 413.351 5.307 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](c3ccccc3)C[C@H]2C)cc1OC 1142756 BSRMAOINXGBMTM-NQIIRXRSSA-N 401.506 5.583 0 50 HKAA O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc2ccccc2o1 1177662 ZDSNTDXIPNKKFB-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA O=C(NC(=S)Nc1ccc(Br)c2ccccc12)c1ccc(Cl)cc1 1181320 DQGRJUVRMROFKA-UHFFFAOYSA-N 419.731 5.383 0 50 HKAA Cc1sc2c(c1C)c(=O)n(-c1ccccc1)c1nnc(SCc3ccccc3)n21 1417396 MIQNEKHPIISQRA-UHFFFAOYSA-N 418.547 5.004 0 50 HKAA O=C(COc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O)OC1CCCCC1 2888849 SAOIPCMPBHXZTH-UHFFFAOYSA-N 412.869 5.368 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4C)c3)nc2c1 2978933 SPNGLRRTBSNELF-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA C[C@H](CCC(=O)Nc1cccc2ccccc12)CC(=O)Nc1cccc2ccccc12 4677019 CGXKSYIYQPSNLR-LJQANCHMSA-N 410.517 6.377 0 50 HKAA CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O 5431520 SETVRSKZJJWOPA-FLDGXQSCSA-N 404.934 5.559 0 50 HKAA biogenic,in-vitro Cc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)c1 12308467 BKPYDXZRLYIOSP-UHFFFAOYSA-N 401.510 5.033 0 50 HKAA O=C(CC[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1)Nc1ccc(C(F)(F)F)cc1 12588302 YGXMOZDDHYXWQH-SFHVURJKSA-N 422.491 5.553 0 50 HKAA C[C@H](c1nnc(-c2ccccc2F)s1)N1CCC(c2c[nH]c3ccccc23)CC1 170599934 VCZUDBZSCOQNNZ-OAHLLOKOSA-N 406.530 5.766 0 50 HKAA 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 257357773 PUGBZUWUTZUUCP-ZXDMNUKXSA-N 400.691 7.635 0 50 HKAA Cc1ccc(NC(=O)c2ccccc2OCC(=O)N[C@H](C)c2ccccc2)cc1Cl 1159305 ZYKBDSAFBBXEBB-QGZVFWFLSA-N 422.912 5.157 0 50 HKAA COc1cc2c(-c3ccc(C)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 1210617 HOGQZKKOTNSMDO-UHFFFAOYSA-N 409.489 5.875 0 50 HKAA CCc1ccc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)cc1 1689740 UVEZKBHSZJILKL-UHFFFAOYSA-N 410.450 7.128 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccc(Cl)c(Cl)c1 2754280 MLCRURBTJKZWNJ-UHFFFAOYSA-N 407.124 5.776 0 50 HKAA Cc1cc(=O)oc2cc(NC(=S)Nc3ccc(Oc4ccccc4)cc3)ccc12 2856896 BKLGIWXXHCXNJF-UHFFFAOYSA-N 402.475 5.703 0 50 HKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)cc1 2943453 XJQIOTHFWKYHKL-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA O=C(Cc1ccc(Br)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 4755263 ZSLDHLXZFFIXDN-UHFFFAOYSA-N 406.283 5.174 0 50 HKAA COc1ccc([C@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1 5661689 IMOVVWMXAMCKHN-GIGWZHCTSA-N 412.514 5.269 0 50 HKAA COc1ccc(Cl)cc1NC(=S)NCCC(c1ccccc1)c1ccccc1 8682686 IRKOSHQSNJCEBD-UHFFFAOYSA-N 410.970 5.857 0 50 HKAA aggregator CCCCn1nc(C)c2c(C(=O)Nc3ccc(F)c(Cl)c3)cc(C3CC3)nc21 13961436 QUFTYCFDZKYWFS-UHFFFAOYSA-N 400.885 5.462 0 50 HKAA COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)/C2=C/Nc1ccc(C)cc1 17782918 ICOLARHHHROGNC-HZHRSRAPSA-N 412.489 5.260 0 50 HKAA CCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 245204795 HHENOUDBWKNPAB-RUNZLFIYSA-N 400.603 6.401 0 50 HKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](C3CCCCC3)C2=C1O 888090448 ZFHVWWVGURSJKX-QHCPKHFHSA-N 419.569 6.069 0 50 HKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 812942 KCVBUCUYAPJYOX-UHFFFAOYSA-N 412.518 5.245 0 50 HKAA COc1ccc(CN(CC[C@@]2(Cc3ccccc3)CCOC(C)(C)C2)C(C)=O)cc1 856788 FTNJPIBIZVZHFX-SANMLTNESA-N 409.570 5.252 0 50 HKAA biogenic O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1c(Cl)cccc1Cl 953506 XFUNBJJBPIXUFS-UHFFFAOYSA-N 404.624 5.466 0 50 HKAA CCOC(=O)c1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1 1151181 ZHBLTPWRHDHILR-UHFFFAOYSA-N 421.836 5.110 0 50 HKAA CN(c1ccccc1)[C@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccccc1 1155016 WTDXZDCHSDVMFP-DQEYMECFSA-N 414.530 5.051 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc3ccccc23)cc1 1178363 HJFRKCXCAPKTKA-UHFFFAOYSA-N 402.519 5.561 0 50 HKAA Cc1ccc(OCCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1826428 JKTBILBQXUOALA-UHFFFAOYSA-N 418.924 5.885 0 50 HKAA CCCCOc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccc2)cc1 2253119 CYVCCQHXJIXIHT-QFIPXVFZSA-N 407.539 5.784 0 50 HKAA COc1cccc(OC)c1-c1ccccc1P(C1CCCCC1)C1CCCCC1 2553985 VNFWTIYUKDMAOP-UHFFFAOYSA-N 410.538 7.143 0 50 HKAA in-vitro CCCCCCC(=O)N[C@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl 2678305 KWNBNUFERYKGLL-OAHLLOKOSA-N 424.825 5.064 0 50 HKAA COc1cccc(NC(=O)C[C@@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)c1 2840985 ADNGLILLLPQKSS-DEOSSOPVSA-N 419.521 5.652 0 50 HKAA Cc1ccc(OCCCSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 2842126 SOJHUYWIDZJHMP-UHFFFAOYSA-N 402.519 5.255 0 50 HKAA COc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccc(Cl)cc1 2979176 WIPZYBVJUUIOHF-UHFFFAOYSA-N 402.277 5.833 0 50 HKAA Brc1ccc2c(c1)c1cc(Br)ccc1n2Cc1ccccc1 3128809 QVFWRFBJSIUPAD-UHFFFAOYSA-N 415.128 6.368 0 50 HKAA in-vitro COc1ccc(C(=O)CSc2nc3cc(Cl)c(C)c(Cl)c3o2)cc1OC 4783714 PTHLAJWTYHCWAM-UHFFFAOYSA-N 412.294 5.435 0 50 HKAA CC(C)Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccncc1 4978149 QWGBHEZUYQNAOJ-UHFFFAOYSA-N 403.349 5.051 0 50 HKAA Cc1ccc(C2(c3noc(CN(C)[C@H](C)c4nc(C)sc4C)n3)CCCC2)cc1 11816619 WDXCPTYYLHEYLO-MRXNPFEDSA-N 410.587 5.504 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2cccc3cnccc23)C1)NCc1ccccc1Cl 11841642 SAINFBCTHQJNEI-IBGZPJMESA-N 421.972 5.197 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CNCc2ccc(C)s2)cc1 12592731 PLLOFZVVJMPNNW-UHFFFAOYSA-N 407.514 5.347 0 50 HKAA CCC(=O)N(Cc1cc2cc(C)ccc2nc1-c1ccccc1C)C[C@@H]1CCCO1 15067434 BCVHRUZXHFQGQY-QFIPXVFZSA-N 402.538 5.436 0 50 HKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(Br)ccc1Cl 16124905 YOBMEMQNHQDULV-UHFFFAOYSA-N 406.704 5.779 0 50 HKAA in-vitro O=C(O)c1ccc2nc(-c3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)nc2c1 22034359 XZRQURGQHVJAMY-UHFFFAOYSA-N 418.452 6.454 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)no2)cc1C 32622217 HQKQFZFPXJYQRQ-UHFFFAOYSA-N 417.534 5.588 0 50 HKAA CC(C)=C1[C@H]2c3ccccc3[C@H]1[C@]1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)S1(=O)=O 101050775 XUKZDNARABUSEA-AVRGHOLYSA-N 410.149 5.205 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1 1775977348 TWVQUUGIRSCPAK-WOJBJXKFSA-N 417.411 5.684 0 50 HKAA CO[C@@H]1CC(c2ccc[nH]2)=N[C@]12O[C@H](C)C[C@@H]1CCCCCCCc3ccc([nH]3)[C@H]12 2332925055 JPTGQNMDWMSVSF-VKMQIXFHSA-N 409.574 5.352 0 50 HKAA O=C(CSCc1c(F)cccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 1058431 DWWPRSFNJWFNLK-UHFFFAOYSA-N 412.235 6.023 0 50 HKAA Cc1ccc(OC(F)F)c(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)c1 1073843 XPZXQVATRCGRDL-UHFFFAOYSA-N 419.431 5.767 0 50 HKAA COc1ccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 1095600 XAWMXXPXYXXPEW-UHFFFAOYSA-N 408.298 5.385 0 50 HKAA COc1ccc(-c2nc(NC(=O)c3cccs3)sc2-c2ccc(OC)cc2)cc1 1110468 KBRQNPZHAKXKTN-UHFFFAOYSA-N 422.531 5.808 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(Cl)cn1 1122018 FURGKFXRGKARAI-UHFFFAOYSA-N 403.916 5.059 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1 1133100 HWYPSPWAGHBWJH-UHFFFAOYSA-N 412.961 5.437 0 50 HKAA O=C(Nc1ccc(I)cc1)c1cc2c(ccc3ccccc32)o1 1145039 JVEDVRWMQZCWSS-UHFFFAOYSA-N 413.214 5.443 0 50 HKAA CCN(CC)C(=S)SCc1ccc(CSC(=S)N(CC)CC)cc1 2556942 CKESHWQHGBKZBB-UHFFFAOYSA-N 400.704 5.406 0 50 HKAA COc1ccc(CC(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 2866276 JVLCSVUAWBXMSG-UHFFFAOYSA-N 400.305 5.450 0 50 HKAA C[C@H]1C[C@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1 2981063 FCOANDILHCHPAI-AOMKIAJQSA-N 421.338 6.041 0 50 HKAA COc1cc2ccccc2cc1C(=O)NCc1ccc(-c2nc3ccccc3o2)cc1 4820427 ISPRDTCGEJWQDE-UHFFFAOYSA-N 408.457 5.587 0 50 HKAA CC(C)n1nc(O)c2c1N=C(O)CS[C@H]2c1ccc(OCc2ccccc2)cc1 5823001 GOTODONRGYJFQE-FQEVSTJZSA-N 409.511 5.173 0 50 HKAA CCOC(=O)c1cc(C)sc1NC(=O)c1cc(-c2ccncc2)nc2ccccc12 6392501 ONHRMERZRBLDOK-UHFFFAOYSA-N 417.490 5.096 0 50 HKAA O=C(CC12CC3CC(C1)CC(CC(=O)Nc1ccccc1)(C3)C2)Nc1ccccc1 6682039 VJHOBWCAXWJRPL-UHFFFAOYSA-N 402.538 5.631 0 50 HKAA COC[C@@H]1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1 12709566 XTLLGDTWEXVZSJ-GOSISDBHSA-N 413.562 5.215 0 50 HKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC[C@H]1c1ccc(F)cc1 12751599 RRWMENYHUNCPAU-QFIPXVFZSA-N 400.453 5.535 0 50 HKAA COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1 14009090 WFYWDFDHGRSVHO-JCMHNJIXSA-N 417.486 5.515 0 50 HKAA O=C(NCc1ccccc1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606885 FMCYMAYQCTVQQH-UHFFFAOYSA-N 401.413 5.036 0 50 HKAA COCc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc4ccccc34)C2)o1 43056933 VGYKSUKVTWOMQW-LJQANCHMSA-N 401.510 5.349 0 50 HKAA CCOc1ccc([C@@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 222046770 CXVWDKRRYCIYOO-VQHMHIIYSA-N 420.391 5.387 0 50 HKAA COc1ccc2[nH]c(C(=O)N(Cc3ccccc3)Cc3scnc3C)c(C)c2c1 952964889 NYXUAFXFZIGTTO-UHFFFAOYSA-N 405.523 5.092 0 50 HKAA 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)CCCO)[C@@]2(C)CC[C@@H](O)C[C@@H]12 1775953603 DQBAHTQWQZRMFH-ZYPQWIBJSA-N 406.651 5.022 0 50 HKAA O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1 1156698 OUPFBMURMOHKSS-MDZDMXLPSA-N 405.504 5.083 0 50 HKAA O=C(Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1)N1CCCC1 1162172 XTUJACXHPIABGW-UHFFFAOYSA-N 406.536 5.715 0 50 HKAA O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)OCc1ccccc1 1748247 XHYNIGHXVUMGFA-UHFFFAOYSA-N 420.848 5.236 0 50 HKAA C[C@@H](NC(=O)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 1776604 OXWWCLJHFTXRKD-DFHRPNOPSA-N 405.541 6.480 0 50 HKAA CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2207977 XTTOVWKHXAMCIZ-UHFFFAOYSA-N 416.590 5.829 0 50 HKAA biogenic Cc1ccc(-n2c(SCc3cccc4ccccc34)nc3ccccc3c2=O)cc1 2258455 QVVROUXXWYWUDY-UHFFFAOYSA-N 408.526 6.140 0 50 HKAA COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1 2866271 IBLAOOBACAVZQL-MUUNZHRXSA-N 407.513 5.811 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)cc1OC 2867527 LEGUQLKUHSTPJY-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(Br)cn3)c2c1 2867569 XPHRDCZEWHAXBQ-UHFFFAOYSA-N 419.282 5.015 0 50 HKAA COc1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)cc(Cl)c1O 6727390 UJASMGWZVGKARU-KKSFZXQISA-N 412.898 5.358 0 50 HKAA Cn1ccnc1SCC(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C 8951327 WZXDAOSGWLRZKB-UHFFFAOYSA-N 419.622 5.314 0 50 HKAA CCn1cc(CN2CC[C@H](c3ccc4c(c3)OCO4)Sc3ccccc32)c(C)n1 11913032 KAFRCCPZIRJNKK-JOCHJYFZSA-N 407.539 5.184 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN2CCCC(F)(F)F)cc1 12314249 NDENYMAWDOWQKZ-HXUWFJFHSA-N 406.448 5.108 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1Cc1cccc(F)c1F 12319202 PCOHQQISOOURRI-JOCHJYFZSA-N 423.463 5.145 0 50 HKAA C[C@H](NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1ccc(Cl)cc1 12708066 MYWLXHJJHSFTBC-KRWDZBQOSA-N 411.933 5.098 0 50 HKAA Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1C 13329381 YSZRLFCGISIAMR-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA C[C@@H]1CC(C)(C)/C(=C\c2ccc([N+](=O)[O-])cc2)C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]21 43763790 OLKVAOFEXNVLEV-RGDBIWLVSA-N 420.469 5.269 0 50 HKAA CC(C)N(C[C@@H](COc1ccccc1)OC(=O)Cc1cccc2ccccc12)C(C)C 96027894 QQNMVSNIBAPUGD-VWLOTQADSA-N 419.565 5.492 0 50 HKAA FC(F)Oc1ccc([C@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1 100716791 QMNMQGZAZJSKJM-JOCHJYFZSA-N 416.431 5.603 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)c1 101360491 MNRJSTJHKFIQKZ-ZCUSHOGSSA-N 417.508 5.419 0 50 HKAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@]21C(=O)c1ccco1 101534181 GSVOTNZTSXDSKF-ZDJNHPEVSA-N 422.436 5.208 0 50 HKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ccc(Br)cc2n1 169726164 FUQLBDUAXARQAS-UHFFFAOYSA-N 424.295 5.069 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@]4(O)C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 257348966 KKCUYJKFHVZXJO-LODCADCKSA-N 414.674 6.526 0 50 HKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc([C@@H]3CC3(F)F)cc2)c1 1875335598 XLUOUCSKIFKQLV-FQEVSTJZSA-N 412.867 6.014 0 50 HKAA O=C(CN1CCN(CC2CC2)c2ccccc21)N[C@H](c1ccccc1)C1CCCCC1 2325863252 BMBDZNNKOXJUCG-HHHXNRCGSA-N 417.597 5.161 0 50 HKAA CCOC(=O)c1ccc(NCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 845771 BQXRGGQJXMHMGL-UHFFFAOYSA-N 419.912 5.527 0 50 HKAA Cc1ccc(CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)cc1 1142293 UDGFYJVWTROUDF-UHFFFAOYSA-N 420.357 5.154 0 50 HKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3cc(C)ccc3C)c3cccc(C)c3n2)cc1 2388881 AHIMZXOFMWKMDG-UHFFFAOYSA-N 423.512 6.175 0 50 HKAA CC(C)CNC(=O)c1cccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c1 2831018 INYLQICXQWYZDM-UHFFFAOYSA-N 423.340 5.177 0 50 HKAA O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 2838848 FKAITGMOYHUYQL-UHFFFAOYSA-N 424.475 5.849 0 50 HKAA O=C(O)c1cccc2c1-c1ccccc1[C@@H]2NC(=O)C(c1ccccc1)c1ccccc1 2903468 ADELLQVNCCNUMD-SANMLTNESA-N 419.480 5.403 0 50 HKAA Cc1nc2sc(C(=O)N(Cc3ccccc3)c3ccccc3)c(N)c2c(C)c1Cl 12444703 OFBYEXOLRAEATP-UHFFFAOYSA-N 421.953 5.996 0 50 HKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 20615498 BOEYKJCWJUWOEL-UHFFFAOYSA-N 415.346 5.252 0 50 HKAA COc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c1OC 25782487 SSMWYTFDDFMCPJ-YKSBVNFPSA-N 420.896 5.600 0 50 HKAA CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cncnc21 169794005 QTQVRRVKABLKLH-UHFFFAOYSA-N 401.368 5.060 0 50 HKAA O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1cccs1 1857798655 URGFFFHVDBKACT-DLBZAZTESA-N 420.465 5.628 0 50 HKAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720676 ZXNWFRRLSSTQHE-JWQCQUIFSA-N 417.505 5.165 0 50 HKAA Cc1cc(NC(=O)c2sc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)no1 803930 USOKJLSXGACNJZ-UHFFFAOYSA-N 418.400 5.113 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1 1169184 CVCUVVABMGLXTD-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA Cc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1 1176753 ZKFWCUZWOFAVSE-UHFFFAOYSA-N 407.720 5.787 0 50 HKAA CC(C)c1ccccc1Oc1coc2cc(OC(=O)C3CCCCC3)ccc2c1=O 1776879 JSOQHMXVTZTIBW-UHFFFAOYSA-N 406.478 6.194 0 50 HKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)C1c2ccccc2Oc2ccccc21 1835179 POVDHGHJNWKLPS-HHHXNRCGSA-N 420.464 6.092 0 50 HKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(Cl)cc1Cl 2114738 BRPCSRIPFZUZHL-UHFFFAOYSA-N 424.280 5.900 0 50 HKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(I)cc1 2870262 LXUAPZGYVIWQAL-UHFFFAOYSA-N 413.214 5.443 0 50 HKAA CCC(CC)C(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@H]1CCCO1 12034982 VQOBDJLUZXOFSH-JOCHJYFZSA-N 415.599 5.313 0 50 HKAA Cc1cc(Cl)ccc1-n1nc(CC2CCCCC2)nc1[C@H]1CN(C(C)C)CCO1 1875348486 SDCPNRFHOZUENB-OAQYLSRUSA-N 416.997 5.134 0 50 HKAA O=C(NCCCCc1ccc(C(F)(F)F)cc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866736 YGCDYNNZJGWIPZ-IRJFHVNHSA-N 424.894 5.927 0 50 HKAA O=C(CSc1nnc2sc3ccccc3n12)n1c2c(c3ccccc31)CCCC2 1114850 TXUVZYNRIYDTGS-UHFFFAOYSA-N 418.547 5.210 0 50 HKAA Cc1cccc(NC(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)ccc2Cl)c1 1136427 RCNGTTRRNVYROS-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4)cc3n2)cc1 1146718 UPTQTEDSZNJWLA-UHFFFAOYSA-N 406.873 5.033 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccc(F)cc1 1172871 HKGPKKZMGSQMRL-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA O=S(=O)(c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1)C(F)F 1206052 RIBZBGGYTPEEDS-UHFFFAOYSA-N 412.417 5.067 0 50 HKAA C[C@H](Oc1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 1310291 FPFKHHSZIHLJJS-JTQLQIEISA-N 409.298 5.629 0 50 HKAA Clc1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)cc1 2236521 WNNJSJNTBYKONO-UHFFFAOYSA-N 415.008 6.929 0 50 HKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2C)cc1 2542249 ZRFPJWMWNHCZAD-JWQCQUIFSA-N 406.489 5.108 0 50 HKAA COc1ccc([C@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2ccccc2Cl)cc1OC 2762263 AWEMJCHBVKGAFA-XZOQPEGZSA-N 423.896 5.201 0 50 HKAA O=S(=O)(Cc1ccccc1)c1ccc(COc2ccc(-c3ccccc3)cc2)cc1 2862636 HSFBCXRVSKXZIJ-UHFFFAOYSA-N 414.526 5.907 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3cccnc3)nc2c1 2970377 OBDACRRWADHIQK-XBXARRHUSA-N 410.260 5.849 0 50 HKAA Fc1ccccc1N1CCN(C2CCN(C3CCC(c4ccccc4)CC3)CC2)CC1 4395369 NQYXBMSRUIHAAE-UHFFFAOYSA-N 421.604 5.139 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1 6710278 BULXTJIVMIPIPH-ZIAGYGMSSA-N 414.958 5.429 0 50 HKAA CC(C)C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCC(=O)c1ccc(F)cc1 12027913 KMOZWNMNMPWVEL-JOCHJYFZSA-N 406.501 5.442 0 50 HKAA CC(C)(C)c1ccc(OC[C@H](O)Cn2c([C@@H]3CC=CCC3)nc3ccccc32)cc1 12381731 UNDQUGIVFLCGRH-TZIWHRDSSA-N 404.554 5.597 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 13331499 OMEWEOWMDPDTEV-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA COc1cc(/C=C/C(=O)O)ccc1OCCCCSc1ccc(C(C)C)cc1 19891635 PSBKNODGJKPGCY-NTUHNPAUSA-N 400.540 5.868 0 50 HKAA FC(F)(F)c1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccccn2)c1 20537240 MXAGKVFVONFPOT-QHCPKHFHSA-N 407.439 5.729 0 50 HKAA COc1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1 20606880 NPYQUKAXXBWRCO-UHFFFAOYSA-N 417.412 5.367 0 50 HKAA Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H](c4ccccc4)[C@H]23)cc1 25586399 HERMCSUPISYYCQ-REFWVTMDSA-N 403.323 5.685 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1Cl)[C@H]2O 118913484 XRVKATFJHJNMOP-UBIJDMMBSA-N 413.001 6.018 0 50 HKAA CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O)=CC[C@]4(C)[C@H]3CC[C@@]21C 118913689 CPTCHGRDJMOIJZ-HJQQVSFMSA-N 400.691 8.406 0 50 HKAA in-vitro Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C4C5CC6CC(C5)CC4C6)[C@H]3C2=O)cc1Cl 245257356 YOOCZIRJOZWOJF-UHIDXKSPSA-N 419.952 5.323 0 50 HKAA Cc1ccc2c(c1)C(C)(C)[C@]1(C=Cc3ccc(-c4ccccc4)cc3)NC(=O)CCN21 2049251967 RROWJIDBOKEPEV-MUUNZHRXSA-N 408.545 5.689 0 50 HKAA biogenic Cc1cocc1C(=O)N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825291 LGHJBEJKECRSTA-FQEVSTJZSA-N 402.277 5.349 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 678101 KXJVLYCBDZEXCJ-UHFFFAOYSA-N 422.893 6.166 0 50 HKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1sc2ccccc2c1Cl 873283 LDDMFUAQIOWXGI-UHFFFAOYSA-N 405.866 6.010 0 50 HKAA Nc1c(C(=O)N2CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 908435 WGIWQMCAVFALTP-UHFFFAOYSA-N 411.474 5.252 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl 1204105 MTBGYAQQJKBTPY-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1212381 HPABGDAQHZOPRP-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1ccccn1 1827342 GKKCNCATVZMZJI-VWLOTQADSA-N 402.563 5.695 0 50 HKAA Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@H](c2cccs2)N2NC=NC2=N1 2256641 MKAZSGCJLVNLBJ-LEWJYISDSA-N 418.909 5.206 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)cc1 2736736 BVIAPJLFEXUTFT-UHFFFAOYSA-N 421.327 7.023 0 50 HKAA CCc1ccc2c(c1)[C@H](OC(C)=O)C(C)(C)[C@@H](c1cccc(Br)c1)N2 2845596 JLVCFKNRVBTBGM-UXHICEINSA-N 402.332 5.809 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 2852559 DLDGFZWFMRHHKM-KRWDZBQOSA-N 414.505 6.334 0 50 HKAA COc1ccc(CCCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 2910650 VDCRGDFXHGVVQY-UHFFFAOYSA-N 416.546 6.242 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)c(C)c(C)c2O1 3791929 OTXNTMVVOOBZCV-WAZJVIJMSA-N 410.642 8.292 0 50 HKAA endogenous,in-man COc1ccc(-c2cc(=O)c3cc(O[C@@H](C)C(=O)OC4CCCCC4)ccc3o2)cc1 4342020 HDCQJSZEMZQKAR-INIZCTEOSA-N 422.477 5.112 0 50 HKAA Cc1cccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCCC2)c1 5063674 KOYYSGXXCYOLSR-UHFFFAOYSA-N 419.550 5.551 0 50 HKAA COc1ccc(OC)c([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 6127446 HVKNKCULPYIGIA-XUZZJYLKSA-N 404.441 5.085 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 12192585 UHOWCOKHCPMTAJ-ISKFKSNPSA-N 420.896 5.600 0 50 HKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)C(C)C)C2CC2)cc1OC 15069616 VAAKGBOKYIIAJJ-UHFFFAOYSA-N 418.537 5.374 0 50 HKAA C[C@H](NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccccc1 169683088 BVWWUJHOFCBHGD-FNHZYXHNSA-N 414.431 5.034 0 50 HKAA CCCC[C@H](CC)Cc1cc(I)sc1Br 205820027 VHAVRRSIFMAOTI-VIFPVBQESA-N 401.151 5.874 0 50 HKAA in-vitro O=C(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 222377554 HDOJTQPNNFOVPW-ISAVSCMOSA-N 412.508 6.375 0 50 HKAA CCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCCC)CC3)cc2)cc1 245189262 ILPSJDLONAPDJJ-ALOJWSFFSA-N 420.637 8.493 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(Cl)c2)cc1 248080086 JLHVMQFQNUTDSP-GMAHTHKFSA-N 409.316 6.544 0 50 HKAA O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12 653813192 SMMSWOMXOZLOPI-UHFFFAOYSA-N 414.486 5.060 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 1772491963 PATZWJFBWJISFP-XYUNLYGESA-N 402.619 5.126 0 50 HKAA O=C(CC[C@@H]1CCc2ccccc21)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 2325873614 NFYLFGNETKCWJP-NRFANRHFSA-N 414.574 6.268 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)c3ccccc3n2)c1 656939 OSEJJCUBGKFFHO-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cccc(Br)c2)sc2ccccc12 671487 IGRFZRBICNTCLU-UHFFFAOYSA-N 404.285 5.093 0 50 HKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3[C@H](C(Cl)(Cl)Cl)O2)cc1 838858 XVCSLOSAHBGHCI-GOSISDBHSA-N 415.700 5.652 0 50 HKAA biogenic CCOc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 951264 JGHYUBRGGUMOOQ-MHWRWJLKSA-N 403.478 5.325 0 50 HKAA COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(Br)cc2)cc1 994188 GFGZAUYHZLLIMK-FQEVSTJZSA-N 409.283 5.229 0 50 HKAA Cc1ccc(-c2csc(NC(=S)NC(=O)c3cccc(Cl)c3Cl)n2)cc1 1117771 COOWPDAIMYASFL-UHFFFAOYSA-N 422.362 5.552 0 50 HKAA CCOC(=O)c1sc2nc(C)c(C)c(C)c2c1NC(=O)c1ccccc1Cl 1446080 PNMXTLLUTSGZJA-UHFFFAOYSA-N 402.903 5.304 0 50 HKAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)[C@H](Sc1ccccc1)c1ccccc1 2738798 AYMZNWMCHRRXOF-LJQANCHMSA-N 409.379 5.854 0 50 HKAA CC(=O)Nc1ccc(Br)cc1C(=O)OCc1ccc(Cl)c(Cl)c1 2860738 PPZGUIZAALPDEX-UHFFFAOYSA-N 417.086 5.071 0 50 HKAA COc1c(C)cccc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2891023 MFUOELJEPMDQFZ-UHFFFAOYSA-N 408.910 6.186 0 50 HKAA Cc1ccc(C(=O)Oc2ccc(NS(=O)(=O)c3ccccc3)c3ccccc23)cc1 2954678 PBMFPUOKLADLKF-UHFFFAOYSA-N 417.486 5.168 0 50 HKAA CCc1nc2c(c(-c3ccccc3)nn2-c2ccccc2)c2cc(OC)c(OC)cc12 3209346 GOXFXLCGLREIPQ-UHFFFAOYSA-N 409.489 5.820 0 50 HKAA CC[C@@]1(C)C[C@](CCN(Cc2ccc(Cl)cc2)C(C)=O)(c2ccccc2)CCO1 4037292 SEDUJWPTPLVMLK-LOSJGSFVSA-N 413.989 5.996 0 50 HKAA biogenic COc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccco1 5008326 JIIZECMMTCDYNB-UHFFFAOYSA-N 405.237 5.100 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3=O 36371901 UOQIHAOZMTYKBC-TVADOENUSA-N 412.658 6.734 0 50 HKAA Cc1cc([C@H]2CCCN2Cc2cc3ccc(F)cc3nc2-c2cccc(Cl)c2)on1 72421259 CENKQUFNPDLTCK-JOCHJYFZSA-N 421.903 6.328 0 50 HKAA CC(C)=C1[C@H]2c3ccccc3[C@H]1[C@@]1(Cl)[C@@]2(Cl)C(Cl)=C(Cl)S1(=O)=O 216450259 XUKZDNARABUSEA-MPTQWLOMSA-N 410.149 5.205 0 50 HKAA CC(=O)O[C@@H]1C[C@H](c2ccccc2)N(C(C)=O)[C@H](c2ccccc2)[C@H]1c1ccccc1 245255916 MJHOCQLFVZWVFV-JVYGEBFASA-N 413.517 5.437 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](CO)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347771 TYTUMJNHSUQBGY-XKIVOXADSA-N 418.706 6.687 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)CCCC[C@]4(C)[C@H]3CC[C@@]12C 257356326 HKHHYUSFWJROEJ-MHTDWNNASA-N 404.679 6.584 0 50 HKAA O=C(c1ccnc(NCCCSCc2cccc(Cl)c2)c1)N1CCCCC1 1704300990 FDTAVAYDUFQUFB-UHFFFAOYSA-N 403.979 5.097 0 50 HKAA O=C(c1cc(-c2ccc3ccccc3c2)on1)N(CCc1ccccc1)CC(F)(F)F 1775975135 FEBXHDVCKSVKCD-UHFFFAOYSA-N 424.422 5.742 0 50 HKAA CC[C@@H](C(=O)Nc1ccc(-c2n[nH]c3c2CCC3)cc1)c1ccc(Br)cc1 2325862544 YHSAKNKBISZFTQ-GOSISDBHSA-N 424.342 5.460 0 50 HKAA C[C@@H](OC(=O)c1ccc(Cl)cc1Sc1ccc(Cl)cc1)c1cnccn1 2325874198 DKUISNINJMFCMG-GFCCVEGCSA-N 405.306 5.853 0 50 HKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1NCc1ccccc1 626224 UHBHPVOUSZECBD-UHFFFAOYSA-N 414.870 5.033 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)cc1Cl 1050646 NHLWRLWARGDYQR-UHFFFAOYSA-N 401.963 5.012 0 50 HKAA COc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 1123672 NBAMQCULKHVMPS-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)cc1 1148650 DTYFPZQDLXOSGE-UHFFFAOYSA-N 400.434 5.254 0 50 HKAA COc1cc(OC)c(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1Cl 1161241 TVJIHYWYZQRVMP-VIFPVBQESA-N 404.677 5.070 0 50 HKAA O=S(=O)(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccc(Cl)c(Cl)c1 1180134 NKGOARFGTRIBMD-UHFFFAOYSA-N 418.305 5.109 0 50 HKAA Cc1cccc(NC(=O)c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)c1 1183780 ITNGWCPDFXTVAH-UHFFFAOYSA-N 420.512 6.018 0 50 HKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1 2079344 QMDBPCZVDFZWSF-IBGZPJMESA-N 409.485 5.947 0 50 HKAA Cc1ccc2nc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc34)sc2c1 2081629 RSDVDPOMWSVZTL-UHFFFAOYSA-N 423.541 6.689 0 50 HKAA O=C(O)[C@@H](Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1 2552324 OHJSUXJSAJSGMU-NRFANRHFSA-N 406.821 5.318 0 50 HKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2729660 SCCDQSWISXJTOJ-UHFFFAOYSA-N 400.909 6.678 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)CSc1nccc(-c2ccc(Cl)cc2)n1 2806464 JCHGBUPJUKAUSR-UHFFFAOYSA-N 404.322 5.490 0 50 HKAA CCOP(=O)(OCC)[C@@H](NC(=O)c1ccccc1Cl)C(Cl)(Cl)Cl 2900810 MXNZIWHLOZJVBM-GFCCVEGCSA-N 423.060 5.032 0 50 HKAA CC(C(=O)Nc1ccc2oc(-c3ccccc3)nc2c1)(c1ccccc1)c1ccccc1 2975189 CQOIHBUTLPOFFG-UHFFFAOYSA-N 418.496 6.440 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 4854096 JMTPYWJPKBCFEH-ZJSXRUAMSA-N 402.881 5.401 0 50 HKAA CCCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1 5030428 UYIHSDNNINHFLH-UHFFFAOYSA-N 416.477 5.935 0 50 HKAA CCOc1c(Br)cc(/C=C/c2ccc3cccc(O)c3n2)cc1OC 5102266 CIPNYLBZEQYAQW-VQHVLOKHSA-N 400.272 5.281 0 50 HKAA c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 5421539 JPDUPGAVXNALOL-UHFFFAOYSA-N 412.536 8.626 0 50 HKAA in-vitro C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C 14655907 BBLGCDSLCDDALX-LKGBESRRSA-N 415.574 5.457 0 50 HKAA in-vitro,metabolite COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4c(C)nn(C(C)C)c4C)C3)ccc2c1 14954575 VSEUWCKCOKGWFP-HSZRJFAPSA-N 419.569 5.338 0 50 HKAA CCC[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558829 GPOHDEGIIXLODR-MJGOQNOKSA-N 405.723 5.772 0 50 HKAA CC(C)(C)[C@H](NC(=O)C1CC2(CC(OCc3ccccc3)C2)C1)c1ccc(F)cc1 1875338284 RMRWGEXXOPETJA-HFGOCBDQSA-N 409.545 5.805 0 50 HKAA CC1CCN(Cn2nc(COc3ccc(C4CCCCC4)cc3)n(C)c2=S)CC1 716352 PFXKZKMVXWUXDR-UHFFFAOYSA-N 414.619 5.267 0 50 HKAA COc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(OC)c1OC 830205 ODUFQNWOYLBOMP-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3F)c3ccccc3n2)c(OC)c1 994674 LSTXQOJIJFOCPB-UHFFFAOYSA-N 402.425 5.310 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 1173099 BRAFAWUZLBIBFL-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA COc1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1Br 1195191 RLYRJKFQFFVDFP-UHFFFAOYSA-N 405.273 5.054 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)COc1ccccc1-c1ccccc1 2144345 DHENITWNLWNRFL-UHFFFAOYSA-N 410.311 5.750 0 50 HKAA O=C(Nc1cc(F)ccc1F)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1 2780666 AAQAYDJUMDZBSQ-UHFFFAOYSA-N 424.354 5.007 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)cc1 2853425 HGXYSTKSFPTJNP-UHFFFAOYSA-N 416.477 5.217 0 50 HKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1nc(-c2ccccc2)cs1 2999229 YCQFFORUYRMIPP-UHFFFAOYSA-N 413.713 5.788 0 50 HKAA CCCCc1c2c(nn1-c1cc(Cl)ccc1OC)C[C@H](c1ccccc1)CC2=O 3624985 YAHCPURLMLEEJD-KRWDZBQOSA-N 408.929 5.790 0 50 HKAA CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2 14692080 HGHOPAZIUPORIN-UHFFFAOYSA-N 404.462 5.564 0 50 HKAA biogenic,in-vitro Cc1csc([C@@H](C)N(C)C(=O)c2cc(C(c3ccccc3)c3ccccc3)no2)n1 14997769 VTWKMMMBBXDTSJ-QGZVFWFLSA-N 417.534 5.453 0 50 HKAA Brc1ccc(OCCN2CCC(CCCc3ccccc3)CC2)cc1 96027235 ZDXDBONHXMXLGE-UHFFFAOYSA-N 402.376 5.563 0 50 HKAA COc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 100531098 RERWUIIUJAUTCA-SANMLTNESA-N 405.453 6.137 0 50 HKAA COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H]2[C@H]3c2ccccc2)cc1 254866585 MLHWUXUTDHHXKI-USDJYLPVSA-N 419.322 5.385 0 50 HKAA O=C(/C=C/c1ccc(F)cc1)Nc1cccc(NC(=O)/C=C/c2ccc(F)cc2)c1 656546 PPRDWOOXBLYGSV-VOMDNODZSA-N 404.416 5.269 0 50 HKAA Cc1cccc(Cc2cnc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)s2)c1 848336 MDGINLQQLVQQJH-SOFGYWHQSA-N 403.334 6.001 0 50 HKAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1 1068050 GPACELIBQPSRPV-LLVKDONJSA-N 411.354 5.642 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(Br)o1 1204067 WRFGDQOMVUBSBF-UHFFFAOYSA-N 417.646 5.756 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2)c1ccccc1F 1211857 IFOQCTGHSXXLRN-UHFFFAOYSA-N 408.498 5.661 0 50 HKAA COc1cc(/C=C/C(=O)Nc2c(C)cccc2C)ccc1OCc1ccc(Cl)cc1 1768548 DFNYQYQAEMDLPF-GXDHUFHOSA-N 421.924 6.196 0 50 HKAA Cc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(Br)c1 2764552 MOSJXBHCRZQZJJ-HXUWFJFHSA-N 412.352 6.230 0 50 HKAA C[C@H](c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 12385296 KFENEJSDIYTKHE-GOSISDBHSA-N 412.493 5.526 0 50 HKAA Cc1ccccc1-n1c(/C=C/c2ccc(Br)cc2)nc2ccccc2c1=O 13882058 BZJYWRLXTQUUKJ-NTCAYCPXSA-N 417.306 5.627 0 50 HKAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(CSc2ccccn2)c1 17355300 LCBLMBWJTCEKMF-QHCPKHFHSA-N 419.550 5.359 0 50 HKAA Fc1ccc(F)c(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1F 55061178 XZLJYOLBZRNFRQ-UHFFFAOYSA-N 417.519 5.156 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4ccccc4C(F)(F)F)Oc4ccccc4[C@H]3C2)cc1 247536222 QOOALVDQAXWPFZ-IRLDBZIGSA-N 412.386 6.087 0 50 HKAA C[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@]21C)C(C)(C)O 584566794 BPKAHTKRCLCHEA-JVXCETRLSA-N 416.646 5.561 0 50 HKAA Cc1ccc(-c2csc(NC(=O)CCc3ncc(-c4ccccc4Cl)o3)n2)cc1 1875390932 ADYVIWYNHSKHOC-UHFFFAOYSA-N 423.925 5.998 0 50 HKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N2[C@H]3CCC[C@H]2CC(N)C3)c(C(C)C)c1 2325874688 XHPZRFADCDAHCU-PMACEKPBSA-N 406.636 5.090 0 50 HKAA CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2nc3ccccc3s2)cc1 710144 VRCWUHYJVMLBHP-UHFFFAOYSA-N 402.519 5.640 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1F 758727 DSGRQWGTATYHDK-UHFFFAOYSA-N 403.240 5.637 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 1184313 HWWVWAPGJZYXFU-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(-c2cccc(Cl)c2)o1 1185866 WTISIUMWFHCGEA-UHFFFAOYSA-N 414.848 6.661 0 50 HKAA CCOc1ccc2nc(NC(=O)c3ccccc3-c3ccccc3C(=O)O)sc2c1 1196328 XQJPGGJXZRLNRM-UHFFFAOYSA-N 418.474 5.313 0 50 HKAA O=C(c1ccco1)N(CC[C@H](c1ccccc1)c1ccco1)Cc1ccc(F)cc1 1432183 OCQPLQXYVHFSCL-JOCHJYFZSA-N 403.453 5.876 0 50 HKAA Cc1cccc2c(C(=O)Oc3ccc4ccccc4c3)cc(-c3ccc(Cl)cc3)nc12 2079373 WAMPFOJWFOCLRA-UHFFFAOYSA-N 423.899 7.236 0 50 HKAA O=C(NCc1cccs1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2758379 VUHQJHWFMLHVHA-UHFFFAOYSA-N 423.335 5.656 0 50 HKAA COc1cccc(NC(=O)[C@@H]2CC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 2813027 BCMPPQLOGYNXBY-NRFANRHFSA-N 412.316 5.947 0 50 HKAA CCCc1sc(N(C(=O)CC)c2ccccc2C)nc1-c1ccc(OCC)cc1 2838752 MOTMPOPXLJRINE-UHFFFAOYSA-N 408.567 6.544 0 50 HKAA CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCc1ccccc1-3 2951292 UVCLEAHIPOZXCZ-UHFFFAOYSA-N 404.560 5.536 0 50 HKAA CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3ccc(C)c(C)c3)n2)cc1 3001461 CFAYJTHICHSZHC-UHFFFAOYSA-N 415.584 5.201 0 50 HKAA Cc1ccc(Nc2nc(Cl)ncc2-c2cc(-c3ccccc3)nc(Cl)n2)cc1 3028211 GNJHPBARNKDJBJ-UHFFFAOYSA-N 408.292 5.959 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1nnc(SC/C=C/c2ccccc2)s1 3612937 APQCIZNJHGYPKK-QPJJXVBHSA-N 417.943 5.015 0 50 HKAA O=C(NC1CCCCCC1)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 4679135 WVSBWKSGOLJPME-UHFFFAOYSA-N 420.597 5.317 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 6184314 HCFSYXAHIPFZNS-UHFFFAOYSA-N 411.977 5.747 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)cc3F)c12 9266484 PVCRDMLAIXKZBF-UHFFFAOYSA-N 404.420 5.137 0 50 HKAA CCC(CC)C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12073157 ZJAGBUFBTFYQJY-NRFANRHFSA-N 417.553 5.448 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C)c1ccccc1 12384994 VVLNDNHZGBIEPT-WYRQLCSISA-N 414.505 5.269 0 50 HKAA CC[C@@H](NCc1c(C(=O)N2CCCCCC2)nc2cc(C)ccn12)c1ccc(C)cc1 12446855 BDZOBXHJXJFDQH-JOCHJYFZSA-N 418.585 5.208 0 50 HKAA Cc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cnc(-c4ccccc4)s3)C2)o1 12469942 BVPMMWHOGGCEMT-LJQANCHMSA-N 423.582 5.020 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)c2ccsc2)CC1 12582790 JGOFNUOGGPJPPF-UHFFFAOYSA-N 424.953 5.559 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)C)CC2)cc1 20777909 KFWMLCORESJERM-JOCHJYFZSA-N 409.961 5.392 0 50 HKAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2OC(=O)CCc1ccccc1 105029388 LQWSQQKTZLDGME-MGCKMXKFSA-N 404.550 5.793 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257355873 DDJMOMHMVFXEQF-IQAXFEJUSA-N 400.691 7.923 0 50 HKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1ccccc1 263639791 IYDQEFVEINUCLW-UHFFFAOYSA-N 415.802 5.926 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@@H]1c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 334163112 LVPZAHQVWVNTRN-AUUYWEPGSA-N 411.343 6.059 0 50 HKAA CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]([C@]3(C)CCC(=O)O3)CC[C@]21C 1772820151 NOLGXQBEFHYZHI-LTLMFUEFSA-N 414.630 6.336 0 50 HKAA Fc1cc(F)cc(Oc2ccc(NCc3ccc(OCc4ccncc4)cc3)cn2)c1 2325878683 YLDBDUGXAIYSOK-UHFFFAOYSA-N 419.431 5.738 0 50 HKAA COc1ccc(Cl)cc1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccccc1 680040 HSBJZBGQEIEBNV-UHFFFAOYSA-N 417.896 5.131 0 50 HKAA O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)c1ccc(Cl)cc1Cl 991243 OCFDOLKVRZARJS-UHFFFAOYSA-N 414.288 5.460 0 50 HKAA Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1C 1145064 JRITZGZIYRPWMW-UHFFFAOYSA-N 421.353 5.230 0 50 HKAA Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(I)cc1 1175769 FCXSZVXSCJDPDE-UHFFFAOYSA-N 403.219 5.112 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc1 1216713 PQBNIXDNVIUGME-UHFFFAOYSA-N 411.255 5.665 0 50 HKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccccc1)c1ccccc1C(F)(F)F 1821056 IFDBPDMTPHRVSW-IBGZPJMESA-N 415.392 6.859 0 50 HKAA O=c1oc2cc(OC/C=C/c3ccccc3)ccc2cc1-c1nc2ccccc2s1 2287487 DPNIBHYPAHJSHB-RMKNXTFCSA-N 411.482 6.162 0 50 HKAA CC(C)Cc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1 2495083 BLNPBUGRRQXBQA-UHFFFAOYSA-N 400.547 7.545 0 50 HKAA O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCSc1ccccc1 2868551 DSNMDPJFONXBJN-UHFFFAOYSA-N 416.546 5.055 0 50 HKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2cccs2)c2ccc(Cl)cc2)cc1 4193925 XJHNKDJZHKIJLU-HXUWFJFHSA-N 404.940 5.498 0 50 HKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 4310010 KTJNUTABNDCFOS-JTHBVZDNSA-N 408.860 5.730 0 50 HKAA Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910894 PZAJULIAZULWML-HXUWFJFHSA-N 415.533 5.890 0 50 HKAA O=C(c1ccccc1)N(Cc1ccco1)C[C@H](O)Cn1c2ccccc2c2ccccc21 8754310 AEIHZHDAQDEMKT-NRFANRHFSA-N 424.500 5.091 0 50 HKAA O=C(CCC1CCN(C(=O)CC2=CCCCC2)CC1)Nc1ccc(F)c(Cl)c1 11813989 QXUDKGPRYDMWSV-UHFFFAOYSA-N 406.929 5.327 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)c1ccccc1 12384996 VVLNDNHZGBIEPT-UODBTFMRSA-N 414.505 5.269 0 50 HKAA C[C@@H](c1ccon1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 12385297 KFENEJSDIYTKHE-SFHVURJKSA-N 412.493 5.526 0 50 HKAA COc1ccc(OC)c(-c2nc(CN3CCC(Cc4ccccc4)CC3)c(C)o2)c1 12439980 ADOOGIDOIKTTJA-UHFFFAOYSA-N 406.526 5.122 0 50 HKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3Cl)c2C)c1 13331442 CKKGNZSNMVMLCW-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA CCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3C2CCCCC2)cc1 13553145 BYWBJRZLPVMPJX-FQEVSTJZSA-N 415.559 5.048 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 100702819 QNWXRHSDLXBSBE-GMAHTHKFSA-N 419.322 6.000 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169760325 QWJJNDGSUJXAKU-GOSISDBHSA-N 422.699 5.367 0 50 HKAA C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 253604287 XYNPYHXGMWJBLV-BADNBAQQSA-N 415.662 5.367 0 50 HKAA biogenic Cc1cccc(-n2c(CSc3nc4ccccc4[nH]3)nc3ccccc3c2=O)c1C 708193 ZECPZYXXCLSUCB-UHFFFAOYSA-N 412.518 5.171 0 50 HKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 991995 XTFOULRTMJTOAR-INIZCTEOSA-N 421.880 5.329 0 50 HKAA O=C(Nc1cccc(Cl)c1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1cccc(Cl)c1 1071430 OUOJDKAHNPVITH-ROUUACIJSA-N 421.328 5.248 0 50 HKAA COc1ccc2nc(N3C(=O)CS[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 1426653 SDBGLLMXMITEMZ-MRXNPFEDSA-N 411.335 5.390 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCCOc1ccc(C)cc1 1773386 ZVEXAXVOLWQQOR-UHFFFAOYSA-N 423.534 5.698 0 50 HKAA Cc1cc(OCc2ccc(Cl)c(Cl)c2)c2c(-c3ccccc3)cc(=O)oc2c1 1797550 KMWITIXEWPRVOR-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA CCOc1ccc(-n2cc(-c3ccccc3)c3c(NCc4ccccc4)ncnc32)cc1 2715209 MONVOJWUZOROQT-UHFFFAOYSA-N 420.516 6.098 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccccc1Cl 2883121 RTHYMXXJLFOSIA-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA COc1cc(Br)c([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OC 2940802 VPLLRGQEDZVIBF-OAHLLOKOSA-N 412.283 5.094 0 50 HKAA CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C5(CC[C@]4(C)[C@@H]3CC[C@]12C)OCCO5 4532867 KSCYGVKBSKASRS-UAABRMHFSA-N 402.575 5.260 0 50 HKAA Cc1ccccc1C[C@]1(CO)CCCN(C(=O)c2ccccc2-c2ccccc2C)C1 12200852 KMMXAMPKWKSDEQ-MUUNZHRXSA-N 413.561 5.428 0 50 HKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)cc1)O2 216147450 MMIWJINCWMWRSN-LADGPHEKSA-N 404.897 5.981 0 50 HKAA CCOc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1C(C)(C)C 1875323034 TXZPPDMAJBSONP-UHFFFAOYSA-N 402.343 5.490 0 50 HKAA COc1cccc(N(C(=O)c2ccccc2)[C@@H]2C[C@@H](C)N(C(C)=O)c3ccccc32)c1 649764 JJQHLNHBNMTPOX-IQGLISFBSA-N 414.505 5.228 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 858010 QKKCIGUNBYUOTI-UHFFFAOYSA-N 418.968 6.047 0 50 HKAA COc1ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc2c1 934302 ZIQYNLJPGOBITC-UHFFFAOYSA-N 415.161 5.375 0 50 HKAA CCCC(=O)c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c(F)c1 1102527 UALJHPGHXSSDED-UHFFFAOYSA-N 423.315 5.078 0 50 HKAA COc1ccc(C2=Cc3cc(OC)c(OC)cc3C(=C(Cl)Cl)O2)cc1OC 2931370 BSJYMJANVZZNDA-UHFFFAOYSA-N 409.265 5.353 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)NCc3ccc(F)cc3)cc(-c3ccccc3)nc12 6399462 WLMBKTVCRQXKRF-UHFFFAOYSA-N 404.872 5.933 0 50 HKAA O=c1cc(O)c2sc3nc(C45CC6CC(CC(C6)C4)C5)cc(C(F)F)c3c2[nH]1 12428273 QJLRPJGXQGNSGT-UHFFFAOYSA-N 402.466 5.249 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(Cl)c(Cl)c2)c1C 13331425 QAPRUWZGNFNNPD-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA CC(C)C(=O)N[C@H](C)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 15073068 DPQAYACNNWDKCY-OAHLLOKOSA-N 421.010 5.426 0 50 HKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1 17045671 DXKDLYKJPPTFLA-CQSZACIVSA-N 412.515 5.283 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C2CCSCC2)CC1 20326164 PQNPZNZCIBBANC-UHFFFAOYSA-N 419.594 5.381 0 50 HKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccc1)C2 55153851 FQJOSBBSBNAEJB-UHFFFAOYSA-N 402.519 5.367 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2F)c(OC)c1 245380672 GTJPKZUHLSDTIJ-URXFXBBRSA-N 404.441 5.085 0 50 HKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)nc1-c1ccc(C)cc1 1857799053 LUKZNTVPVSEJGP-MSOLQXFVSA-N 421.522 5.429 0 50 HKAA Cc1noc(C)c1-c1cccc(C2CC(N[C@@H](CO)c3cccc(Cl)c3F)C2)c1 2325755947 YARJTGIMDHHNRD-NGICGMGXSA-N 414.908 5.320 0 50 HKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(C)cc4)ccc23)cc1 1170371 NVFXZFUWNGYSIF-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1172261 LXUGSKHMAQICLK-UHFFFAOYSA-N 416.852 5.273 0 50 HKAA COc1ccc2cc(Br)ccc2c1CSc1nc2ccccc2s1 2708156 ZXZYLAXGVAOSGG-UHFFFAOYSA-N 416.365 6.513 0 50 HKAA CC(C)COc1cccc(-c2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)c1 2789140 NUQXNQXBDVFVPH-UHFFFAOYSA-N 420.553 5.482 0 50 HKAA COc1ccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(OC)c1 2870039 PWDHZJRSUGHUIV-UHFFFAOYSA-N 405.494 5.047 0 50 HKAA CCc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(F)c2)cc1 4753559 BFUOJVOIQUHAKH-RUZDIDTESA-N 403.541 7.112 0 50 HKAA CC(C)(C)C(=O)[C@@H]1[C@@](C)(c2ccccc2)CC(c2ccccc2)=C[C@@]1(O)C(C)(C)C 5008617 KJHHFKQOGHKESM-QPVYNBJUSA-N 404.594 6.440 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@H](C(=O)CCc3ccccc3)C2)c(C)o1 12002475 HEDCZDAQXRCULZ-NRFANRHFSA-N 418.537 5.073 0 50 HKAA Cc1cc(CNCc2cc3ccc(F)cc3nc2OCCSc2ccccc2)on1 15008267 YRNQZIHNQFVWAC-UHFFFAOYSA-N 423.513 5.131 0 50 HKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)cc1 28064462 ICKSOWOOSSDZAJ-NRFANRHFSA-N 417.559 6.236 0 50 HKAA CCCN1CCN(C(=O)c2cc(-c3ccccc3Cl)nc3ccc(C)cc23)CC1 55060422 FTLHZABNGUITOW-UHFFFAOYSA-N 407.945 5.031 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257350191 VMUIFEIFBPLOQQ-UDEDOELRSA-N 404.679 6.439 0 50 HKAA C[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@]21C)C(C)(C)O 584566793 BPKAHTKRCLCHEA-DOJVEOQRSA-N 416.646 5.561 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1sc(C)nc1-c1ccccc1 888088496 CCJRREVVFKUEIL-HXUWFJFHSA-N 417.534 5.416 0 50 HKAA Cc1cc(-c2cc(C(=O)Nc3nc4c(s3)C[C@@H](C)CC4)no2)ccc1OC(C)C 1857799698 UQHAGSSDUMICAU-ZDUSSCGKSA-N 411.527 5.271 0 50 HKAA CC(C)c1cccc(C(C)C)c1OS(=O)Oc1c(C(C)C)cccc1C(C)C 622810 WNMLNGQJJNLMOO-UHFFFAOYSA-N 402.600 7.217 0 50 HKAA Fc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)n1-c1ccccc1 1058116 IUWQCDDVAPAWDW-UHFFFAOYSA-N 401.470 5.242 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccn2)CC[C@@H](C)C3)cc1 1080994 SJYJQIHAIBWKNY-OAHLLOKOSA-N 405.523 5.081 0 50 HKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 1293887 KCYKLNHRIZPQJF-CYBMUJFWSA-N 416.934 5.928 0 50 HKAA CCc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl 2835804 XZMRPWFLBUSYNY-UHFFFAOYSA-N 413.304 6.060 0 50 HKAA O=C(Cc1cccc2ccccc12)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2879172 MDCQQAXMGKECEG-UHFFFAOYSA-N 405.457 5.738 0 50 HKAA Cc1ccccc1Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 2899073 DEXZYSBFGIIWNM-UHFFFAOYSA-N 413.296 5.731 0 50 HKAA COc1cc(OC)c(NC(=O)N2CCCCC[C@@H]2c2ccc(C)s2)cc1Cl 15867031 WSMCKICSDKAVPU-MRXNPFEDSA-N 408.951 5.876 0 50 HKAA Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc2ccccc12 17083162 UUMBQHKTUMZZLO-UHFFFAOYSA-N 405.470 6.008 0 50 HKAA CCCC12CN3CC(CCC)(CN(C1)C3c1ccc(OCc3ccccc3)cc1)C2=O 19329878 JXGBNYRAZRFCJK-UHFFFAOYSA-N 418.581 5.051 0 50 HKAA O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1ccccc1C(F)(F)F 40566653 TYRAJSOTUQONFN-UHFFFAOYSA-N 405.608 5.433 0 50 HKAA in-vitro CCOc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccccc4[C@H]3C2)cc1Cl 248380456 QDHRKMZQZDBMLG-QPPBQGQZSA-N 422.887 6.120 0 50 HKAA COc1ccc(-n2c([C@H](C)Oc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1081665 ZQFROZPSGLCLOR-HNNXBMFYSA-N 406.869 5.188 0 50 HKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2C(=S)NCCc2ccccc2)cc1 1114300 DRUXMMWJXQPYSA-HXUWFJFHSA-N 409.555 5.156 0 50 HKAA Cc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3C)CC2=O)c(C)c1 1123344 RFJBOXILXRCHQF-JOCHJYFZSA-N 409.533 5.530 0 50 HKAA CCc1cccc(C)c1N(C(=O)CSc1nc2ccccc2s1)[C@@H](C)COC 1926958 XJKGHYDKVBSNRM-INIZCTEOSA-N 414.596 5.327 0 50 HKAA CCCCCCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc12 2793133 WDCPMNSVTWVIRQ-UHFFFAOYSA-N 424.492 5.349 0 50 HKAA CC(C(=O)Nc1sc2c(c1C(N)=O)CCCCC2)(c1ccccc1)c1ccccc1 2845991 OIMNXJXDSZDHRW-UHFFFAOYSA-N 418.562 5.061 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2C)cc1 2854600 CSPSGDGDOINPFC-CYBMUJFWSA-N 423.294 5.131 0 50 HKAA Cc1cc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)ccc1Cl 2978390 KYDBXGDQZBLEML-UHFFFAOYSA-N 402.686 5.271 0 50 HKAA Clc1ccccc1N1N=C(c2ccccc2)C[C@H]1c1ccc(Br)cc1 4012757 LIFRXKKMRXHJFC-NRFANRHFSA-N 411.730 6.458 0 50 HKAA CC(C)(C)NC(=O)/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)NC(=O)c1ccccc1 4661566 HINVAXCTHQNEAL-HMMYKYKNSA-N 422.912 5.286 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(CCCc2ccccc2)CC1 11822184 OGLUGYMQCJDCNR-UHFFFAOYSA-N 415.537 5.157 0 50 HKAA COc1cccc(-c2ccc3c(N)c(C(=O)Nc4cc(F)ccc4F)sc3n2)c1 13284507 LDXYNAPEQDSWDN-UHFFFAOYSA-N 411.433 5.085 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(Cc2ccccc2)CC1 19770306 DPJUOUATWMHHCC-UHFFFAOYSA-N 411.505 5.346 0 50 HKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2ccc(C)c(C)c2)n1 20608133 OGAHQQQVCLDMLX-UHFFFAOYSA-N 411.571 5.039 0 50 HKAA FC(F)Oc1ccccc1C1=C[C@H](c2ccc(Cl)cc2Cl)n2ncnc2N1 100717316 OJJRAQGUDOIEMC-OAHLLOKOSA-N 409.223 5.242 0 50 HKAA CC(C)(O)c1nnc(NCc2ccc(N(c3ccccc3)c3ccccc3)cc2)o1 170607184 QGSADKIBKCTLRA-UHFFFAOYSA-N 400.482 5.379 0 50 HKAA C[C@H](c1ccccc1Cl)N(C)C(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1 170620963 DPSWAEXKMQBRQF-MRXNPFEDSA-N 423.944 5.030 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C([C@H](C)OC(C)=O)=CC[C@H]32)C1 253611626 MCTOSEWKAVRIKS-AGMBDTOWSA-N 400.559 5.369 0 50 HKAA COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@H]2[C@H]3c2ccccc2)cc1 254866583 MLHWUXUTDHHXKI-FOMDFCNTSA-N 419.322 5.385 0 50 HKAA CCOc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C)c2ccccc12 1775971421 RMSIEFIMCIHDTF-UHFFFAOYSA-N 420.328 5.110 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc3cc(F)ccc3c12 630098 HZQFRLKIUSILRL-UHFFFAOYSA-N 412.420 5.188 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3OC)c3ccccc3n2)cc1 1116267 LLFJJFARKQJVQB-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)cc4)ccc3o2)cc1Cl 1186662 RZBZWIQLMNRFFW-UHFFFAOYSA-N 422.868 5.483 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c1 1206556 DZRJNKRBJCHGLI-UHFFFAOYSA-N 422.912 5.535 0 50 HKAA O=C(Nc1ccc(F)cc1)Nc1nnc(CSCc2ccccc2Cl)s1 2349576 IBJFQUZXEQSKQB-UHFFFAOYSA-N 408.911 5.408 0 50 HKAA COP(=O)(OC)[C@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 2495504 GOZUXCFWXUNFSR-HNNXBMFYSA-N 404.628 5.699 0 50 HKAA Cc1cccc(-c2csc(NC(=O)c3c(F)cccc3F)c2C(=O)OC(C)C)c1 2763774 BOSYGPKZYZRWGS-UHFFFAOYSA-N 415.461 5.819 0 50 HKAA O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccccc1Br 6628863 RKMCLGUXWNQWPY-UHFFFAOYSA-N 406.283 5.099 0 50 HKAA O=C(c1nccc2ccccc12)N1CCCCC[C@H]1c1cc(-c2cccs2)on1 71375952 RNZDHJJABIFZTM-IBGZPJMESA-N 403.507 5.709 0 50 HKAA N#C[C@H](C(=O)c1ccc(Cl)nc1)c1nc(-c2ccc(Br)cc2)cs1 137679174 GXEDRZWFHTXSJI-CYBMUJFWSA-N 418.703 5.111 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc2ccccc2c1 196346255 GRCFGVMZXVNIFA-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(C(=O)OC(C)(C)C)cnc21 214499094 SZSSLHZRVHPPCT-UHFFFAOYSA-N 409.046 6.669 0 50 HKAA Cc1cc(C)c(NC(=O)CN2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)c(Cl)c1 225570838 JCNQROOZXASGFW-NRFANRHFSA-N 422.960 5.513 0 50 HKAA FC(F)(F)c1ccc(-c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)nc1 263639936 PEAHZNHGCACXPK-UHFFFAOYSA-N 411.471 5.085 0 50 HKAA O=C(c1cccc(F)c1)N1N=C(c2ccco2)C[C@@H]1c1ccccc1Br 328599967 UZYJUGZHGPZZRV-GOSISDBHSA-N 413.246 5.173 0 50 HKAA CCOC(=O)N(C)c1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)c(C)s2)cc1 919769953 LZRUCWXYEOBFMG-UHFFFAOYSA-N 424.522 5.577 0 50 HKAA c1ccc(Cc2ccccc2OCc2nc(C34CC5CC(CC(C5)C3)C4)no2)cc1 1875343006 CFYQFNDKVGGBJZ-UHFFFAOYSA-N 400.522 5.707 0 50 HKAA Clc1ccc2nc(N3CCN(c4ccccc4)CC3)nc(-c3ccccc3)c2c1 727149 XCFWMFUHURUWEM-UHFFFAOYSA-N 400.913 5.277 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 873292 HECIJZRDAYSGAO-UHFFFAOYSA-N 420.921 6.368 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(F)cc1 980432 BSRFMDOUJWQYNH-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1Cl 1208515 BITPVITXYHQFFH-UHFFFAOYSA-N 406.869 6.108 0 50 HKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)[C@@H](C(=O)O)C1 2737937 ORUIPQJEEHPSAB-OALUTQOASA-N 412.555 5.628 0 50 HKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc(OCc2ccccc2)c1 2987890 OPACKLDUDOMJBK-UHFFFAOYSA-N 406.913 5.772 0 50 HKAA CC(C)(c1ccccc1)c1ccc(OC(=O)COc2ccc(Cl)cc2Cl)cc1 3110133 RRWFCQXHNMJXHM-UHFFFAOYSA-N 415.316 6.304 0 50 HKAA O=S(=O)(c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)C(F)F 4257214 MJBYALKKCPKCQQ-OAQYLSRUSA-N 412.461 5.039 0 50 HKAA COc1cccc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)c1 4710204 LIICTPYGXJJVPU-UHFFFAOYSA-N 418.880 5.173 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 8214721 KWVISVAMQJWJSZ-SPCOCDIZSA-N 413.646 5.287 0 50 HKAA biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCc2ccccc2C1 17093249 WVKIJQNEFIWWPW-UHFFFAOYSA-N 422.575 5.347 0 50 HKAA COc1ccccc1[C@@H]1Oc2c(OC)cccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 39944177 VMAMYDANOQOVBS-RDPSFJRHSA-N 420.896 5.600 0 50 HKAA C[C@H](N[C@@H]1CCc2ccccc2C1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 101845837 NINAZDLRIMHKBR-LKVXDRKZSA-N 420.040 6.714 0 50 HKAA CCC[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C)[C@]1(O)CCC 245325288 FFNLFWCXKWZQKH-CBELIFPFSA-N 420.424 6.963 0 50 HKAA C[C@H]1CCC[C@@H](NCCc2ccccc2)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 254308135 IYSJJGZMQMNANX-UGKGYDQZSA-N 423.553 5.211 0 50 HKAA biogenic O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1cccc(F)c1 1775977345 TWVQUUGIRSCPAK-UXHICEINSA-N 417.411 5.684 0 50 HKAA C[C@H]1C[C@@H](C)CN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799154 PCMSXFYVPDPUST-CALCHBBNSA-N 400.551 5.903 0 50 HKAA O[C@@H](CNc1cccc(Cl)c1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626482 FUHPNRVLZBWEGK-KRWDZBQOSA-N 419.739 6.228 0 50 HKAA Brc1ccc(-c2[nH]nc(-c3ccccc3)c2-c2nc3ccccc3[nH]2)cc1 831681 MFHBQMIVUOQJRP-UHFFFAOYSA-N 415.294 6.050 0 50 HKAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc(Cl)cc1 1059044 IYAQNSUNNCNRTB-UHFFFAOYSA-N 408.354 5.111 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c(Br)c1 1118366 ZQLAEPOYBHSXNF-UHFFFAOYSA-N 417.130 5.897 0 50 HKAA CC(C)(C)C(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 1123731 AIQMTCSQOXUDOP-UHFFFAOYSA-N 422.337 5.661 0 50 HKAA COc1cccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)c1 1138901 JOIOHRUUVGQVOR-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 1178342 QRNRJAVZKGCZLS-UHFFFAOYSA-N 407.473 5.709 0 50 HKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccccc1 2052340 OMSNCKYHEJYRMQ-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA CC(C)c1ccc(OCC(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)cc1 2145266 FWJOTEPOMAGPBD-UHFFFAOYSA-N 416.546 5.273 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1 2270323 NLSFUJIQIPAOBK-BTYIYWSLSA-N 411.332 6.586 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1 2304587 TZYBUEJOCQOKFL-IIBYNOLFSA-N 421.338 6.041 0 50 HKAA CC[C@H](C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 2314041 ZKLJDWVUNUUVTO-LBPRGKRZSA-N 403.309 6.723 0 50 HKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1 2578203 NYKSQVDTSDYATF-UHFFFAOYSA-N 423.512 6.121 0 50 HKAA COc1cc2cc(C(=O)Nc3ccc(F)cc3)cc(-c3ccc(C)cc3)c2cc1OC 2677494 JDJFYNOUUCEJJW-UHFFFAOYSA-N 415.464 6.224 0 50 HKAA CC(C)CC(=O)N[C@H](Oc1ccc(Cl)c2ccccc12)C(Cl)(Cl)Cl 3124749 CDENYTBHQWYKES-MRXNPFEDSA-N 409.140 5.731 0 50 HKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCCO)cc1 6668385 NPHBILXLDBRGIX-UHFFFAOYSA-N 407.517 5.828 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@H](COc3ccccc3F)C2)c(C)o1 11880079 DBAXUJCCLCCYQN-SFHVURJKSA-N 410.489 5.089 0 50 HKAA COc1cccc(CNC(=O)CC[C@H]2CCCN(Cc3cc4ccccc4s3)C2)c1 12589862 LUGCXRCMIUFTPD-LJQANCHMSA-N 422.594 5.219 0 50 HKAA Fc1ccc(-n2ncc3c(C(F)F)cc(-c4ccc(Cl)c(Cl)c4)nc32)cc1 20604206 UITHZIHBRDOGNT-UHFFFAOYSA-N 408.210 6.471 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3cnn(C)c3C)cc(C(F)(F)F)c12 20605256 XSHUHBRQTJALIJ-UHFFFAOYSA-N 419.838 5.169 0 50 HKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(Cc3ccc(C)cc3)c2n1 20605428 CVBDEQYWAJVTHE-UHFFFAOYSA-N 411.427 5.791 0 50 HKAA Cc1cc(NC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)ccc1Br 169677405 FSXQHQJPRBZGMX-INIZCTEOSA-N 422.322 5.731 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257349117 LPKKNVGOWXICRV-FLZBMASZSA-N 402.707 7.859 0 50 HKAA O=C(NCCCCc1ccccc1)N[C@H]1C[C@H](c2ccc(Br)cc2)C1 2325866610 RKEWREXZFXVWCB-KESTWPANSA-N 401.348 5.017 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 882143 HICBYOFTERZBSD-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)C(=O)CCC4)c(C)c1 944075 CJPBDRPCAJZJTH-UHFFFAOYSA-N 417.914 5.331 0 50 HKAA O=C(c1ccccc1)N(Cc1ccccc1)CC(O)(c1ccccc1)c1ccccc1 1213396 WYXLHUGHSNQFNW-UHFFFAOYSA-N 407.513 5.265 0 50 HKAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)c1 1228614 OTSUSWPXDYKWGJ-UHFFFAOYSA-N 411.457 5.340 0 50 HKAA aggregator O=c1oc2cc(OCc3ccccc3F)ccc2cc1-c1nc2ccccc2s1 1797679 UGAKQNIKWUZJMM-UHFFFAOYSA-N 403.434 5.788 0 50 HKAA biogenic Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1 2079333 DOGNBHAQGQFLDE-FQEVSTJZSA-N 423.512 6.255 0 50 HKAA O=C(c1ccccc1)N(c1ccc(Br)cc1)C1C2CC3CC(C2)CC1C3 2311945 RIAZSMWWYSUCLY-UHFFFAOYSA-N 410.355 5.921 0 50 HKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2850556 JICYWQBTNHQXCK-SECBINFHSA-N 422.628 5.527 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 2936302 IRLIYUQPXNYJMC-UHFFFAOYSA-N 416.477 5.858 0 50 HKAA Cc1cc(=O)oc2c(C(=O)c3ccccc3)c(OCc3ccc(Cl)cc3)ccc12 2949023 DZZTVUQKECSPLO-UHFFFAOYSA-N 404.849 5.565 0 50 HKAA C(=C1CC(=Cn2c3ccccc3c3ccccc32)C1)n1c2ccccc2c2ccccc21 2968253 RYVAMUWXHCZNCA-UHFFFAOYSA-N 410.520 8.078 0 50 HKAA CCCc1sc(NC(=O)c2ccccc2C)nc1-c1ccc(Br)cc1 2971986 JCIJFZQXQXNESS-UHFFFAOYSA-N 415.356 6.086 0 50 HKAA CCOc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc(OCC)c1OCC 4331444 DDOPLASNGQNFKE-UHFFFAOYSA-N 414.527 5.362 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2ccccc2OC(F)F)C1 12440942 VDYYVQFVIMVOFX-KRWDZBQOSA-N 420.475 5.366 0 50 HKAA Clc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 13777894 DTOBGDCSMFDRIY-RSXGOPAZSA-N 410.904 6.736 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)n1 20913444 SYUMIVXZJSDIPH-IBGZPJMESA-N 415.468 5.357 0 50 HKAA C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cn1c23 33089098 FCZDYLXEJOHXCH-SNVBAGLBSA-N 406.791 5.043 0 50 HKAA COc1ccc(OC)c(-c2nc3cc(Cl)ccc3cc2CN(C)Cc2ccno2)c1 72479578 MQXKQSYXXTXLGX-UHFFFAOYSA-N 423.900 5.192 0 50 HKAA CCCN1C(=O)c2ccc(Cl)cc2N[C@@H]1c1cc(Cl)ccc1OC1CCCC1 1875269937 UEYKBUOXDGHFRW-NRFANRHFSA-N 419.352 6.291 0 50 HKAA Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2079423 XOOZNBYHQVKIDT-LJQANCHMSA-N 409.485 5.947 0 50 HKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc(Cl)cc1 2079471 KMGXYONONUJGNH-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2cccc(Oc4ccccc4)c2)[C@@H]3CCC1 2928804 IAYPABUVDFJRGX-MUUNZHRXSA-N 422.572 7.025 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2999321 BRHWJVAHFQLLAN-UHFFFAOYSA-N 423.719 5.487 0 50 HKAA CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3 5195808 XFFOMNJIDRDDLQ-UHFFFAOYSA-N 420.461 5.270 0 50 HKAA endogenous,in-man CCc1cccc2c(C(=O)C(=O)Nc3cccc(F)c3C)cn(Cc3ccccc3)c12 6659319 KHSWFFXFVLGQHA-UHFFFAOYSA-N 414.480 5.521 0 50 HKAA Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101054746 BZEVHHQWYHZHNK-KEKSMWEKSA-N 417.508 5.419 0 50 HKAA COCCCN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 1875343259 GTPFFFQDINOIMC-NRMAUHTMSA-N 401.635 5.673 0 50 HKAA COc1ccc(-c2csc3ncnc(NC[C@H](c4cccc(F)c4)N(C)C)c23)cc1 2325706814 PKJDXZLKBASRCH-HXUWFJFHSA-N 422.529 5.221 0 50 HKAA Cc1ccc(C)n1-c1sccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822835 RCZOMUYDRJKMTE-UHFFFAOYSA-N 414.958 5.493 0 50 HKAA COc1ccc(-c2cn3nc(-c4ccc(Br)cc4)n4c3c2CCCC4)cc1 623189 MIWQVTLSYWHJOA-UHFFFAOYSA-N 422.326 5.577 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1ccc(Br)cc1)c1cccs1 852986 KGZPZGDVYVPEBI-UHFFFAOYSA-N 401.285 5.015 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 1208407 KUVZQJBOBYREOI-UHFFFAOYSA-N 404.691 6.232 0 50 HKAA CCc1nnc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)s1 1216810 MVITVGLZFGRSDJ-UHFFFAOYSA-N 422.535 5.153 0 50 HKAA aggregator CCOc1ccc(-n2c(Cc3ccccc3)nnc2SCc2ccccc2)cc1 2128734 YQJIVRWGWKERJQ-UHFFFAOYSA-N 401.535 5.549 0 50 HKAA O=C(Nc1ccc(Br)c(Cl)c1)C(c1ccccc1)c1ccccc1 2132150 PZDRLWIDHZNZOD-UHFFFAOYSA-N 400.703 5.873 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC 2821284 UNUNUEMCQXMRHX-YRNVUSSQSA-N 421.324 5.783 0 50 HKAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2867577 CKUMQWCPSSQBPK-UHFFFAOYSA-N 422.484 5.532 0 50 HKAA CCCCn1c2ccccc2c2nnc(SCC(=O)c3ccc(Cl)cc3)nc21 2884469 KDEZWLYLDHHSOM-UHFFFAOYSA-N 410.930 5.408 0 50 HKAA O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12027765 ASEDWMKNXJGSIG-JOCHJYFZSA-N 421.422 5.370 0 50 HKAA CC[C@@H](NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1ccc(C)cc1 15064605 NRDONCJUVSTVQL-JOCHJYFZSA-N 405.542 5.144 0 50 HKAA CC[C@H](Oc1ccccc1)C(=O)N[C@H](c1ccccc1)c1ccccc1Br 16474724 YEZTUGPJCAOSHI-FCHUYYIVSA-N 424.338 5.512 0 50 HKAA Cc1cc(C)cc(OCc2nnc(SCc3cccc(Br)c3)n2C)c1 17091375 BSMQHMISMCOGBF-UHFFFAOYSA-N 418.360 5.066 0 50 HKAA CCn1ncc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)c1C 20603616 PAIISMYJSMIHRU-UHFFFAOYSA-N 411.431 5.566 0 50 HKAA COc1cc(-c2cccs2)cc2c1OCCN(Cc1cccn1-c1ccccn1)C2 55099486 AYQPMHOWLRJUPB-UHFFFAOYSA-N 417.534 5.004 0 50 HKAA ClC1=C(Cl)C(=C2C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl 64625037 KWINUFZNQMNMJP-UHFFFAOYSA-N 403.734 7.067 0 50 HKAA in-vitro Fc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100720559 PDUWKRPKTNKGEZ-CTNGQTDRSA-N 424.273 5.226 0 50 HKAA O=C(CSc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1119741 PIBRZGKHUUGTLG-UHFFFAOYSA-N 424.669 5.852 0 50 HKAA O=C(Nc1nnc(SCc2ccccc2F)s1)c1ccc(Cl)cc1Cl 1158787 AVMKKAOJEJFTQZ-UHFFFAOYSA-N 414.314 5.529 0 50 HKAA COc1ccc2sc(NC(=O)CSc3nc4cc(Cl)ccc4s3)nc2c1 1163864 CGFWIADDMYLJAB-UHFFFAOYSA-N 421.956 5.299 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1cccc(OC)c1 1165142 VVHHJWFTSIONQV-UHFFFAOYSA-N 414.457 5.293 0 50 HKAA biogenic S=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1Sc1ccc(Cl)cc1 2856163 WXDKDIDQXJHXRQ-UHFFFAOYSA-N 414.939 6.029 0 50 HKAA C(=C/[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1)\c1ccccc1 2878475 CYRXBRYTTFIKMS-BQXQKYNTSA-N 424.529 5.675 0 50 HKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(Br)cc1F 2886216 MQCAMVIEEMSGCO-UHFFFAOYSA-N 406.679 5.253 0 50 HKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 2953295 LTCTUYPGYXLQEA-UHFFFAOYSA-N 406.869 6.189 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1 4651347 PULORYAAHFMPTA-UHFFFAOYSA-N 418.368 5.783 0 50 HKAA COc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 4906275 UMBVRXMFNZZUDG-RPLLCQBOSA-N 406.485 6.091 0 50 HKAA CC(C)CC(=O)N1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 11661895 MJLSXPCBRPINSK-UHFFFAOYSA-N 403.526 5.058 0 50 HKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(C/C=C/c2ccccc2)CC1 11843135 FEAHEZUVMDIWPN-VMPITWQZSA-N 403.551 5.174 0 50 HKAA CCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2cc(Br)c(OC)cc12 12413731 BXXJPMFGJGEGAZ-UHFFFAOYSA-N 422.706 5.540 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 12714662 WQSFMQJEVSVKDF-OAQYLSRUSA-N 418.512 5.352 0 50 HKAA COc1ccc(O[C@H](C)c2nnc(SCc3cccc(C(F)(F)F)c3)n2C)cc1 13873811 RTYWJOFILIWHLA-CYBMUJFWSA-N 423.460 5.275 0 50 HKAA Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)o1 170623689 CKHPWHROVWEABJ-UHFFFAOYSA-N 407.491 5.239 0 50 HKAA O=C(Nc1ccc(F)cc1F)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 472151051 FOHJJXNMSHNBNL-MRXNPFEDSA-N 402.388 5.306 0 50 HKAA C=Cc1ccc(COc2ccc3c(C)c(CCC(=O)OCC)c(=O)oc3c2C)cc1 1119038 WHAKVFNUYGQSHE-UHFFFAOYSA-N 406.478 5.128 0 50 HKAA biogenic COc1cccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)c1 1156372 VECKFUJAHVWURE-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(Br)c1 1156570 WBOGEWSJFDYPOY-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3nc4ccc(C)cc4s3)c3ccccc3n2)c(C)c1 2081383 KJCXEFSERFFVKO-UHFFFAOYSA-N 423.541 6.689 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccn(Cc2c(F)cccc2Cl)n1 2794088 PAYWFUDRGXTGQZ-UHFFFAOYSA-N 412.774 5.387 0 50 HKAA Cc1ccc(C(C)C)c(OCCNC(=O)c2ccccc2SCc2ccccc2)c1 2812229 ANBPMLRENYKIHY-UHFFFAOYSA-N 419.590 6.220 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(-c2ccccc2)cc1 2838672 MZDQHXNVBUZAEU-UHFFFAOYSA-N 410.311 5.750 0 50 HKAA Cc1cccc(-n2c(CCc3ccccc3)nnc2SCC(=O)c2ccccc2)c1 2843129 HBQSHQGZCLKSCF-UHFFFAOYSA-N 413.546 5.336 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2n1-c1ccccc1 2970349 OMUCSKIULQXQKB-UHFFFAOYSA-N 423.925 5.418 0 50 HKAA COC(=O)c1c(-c2ccc(Cl)cc2)cn(CCc2ccc(OC)c(OC)c2)c1C 4237698 VBYFKDNURMFSKT-UHFFFAOYSA-N 413.901 5.163 0 50 HKAA Fc1ccc(-n2cc(CNCCc3cccnc3)c(-c3ccccc3Cl)n2)cc1 20912197 CQUHQQOPIXROFE-UHFFFAOYSA-N 406.892 5.059 0 50 HKAA Cc1ccc(C)c(N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c1 55292396 KODJJSRFRGZXBZ-UHFFFAOYSA-N 406.957 6.071 0 50 HKAA FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1 115706242 MFXPJGJSKHZZGC-UHFFFAOYSA-N 416.834 5.833 0 50 HKAA in-vitro CC(C)n1cccc1CN1CC(O)=C(c2nc(-c3ccc(Cl)cc3)cs2)C1=N 252536945 JVZPHOZPDSSIBR-UHFFFAOYSA-N 412.946 5.608 0 50 HKAA COC(=O)[C@H](O)[C@](SCc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1 334162892 GDTOMHPRMAQPTJ-GMAHTHKFSA-N 412.938 5.051 0 50 HKAA CC1(C)[C@@H](C(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)[C@@H]1C=C(Cl)Cl 1775975187 FSIAINIYTKXGSO-SMDDNHRTSA-N 416.761 5.312 0 50 HKAA O=C(O)c1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)CCC2 1857779870 UXDHVRSPNHFMMI-UHFFFAOYSA-N 413.473 5.082 0 50 HKAA COc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 640932 RVJMTOLPAUNJBF-UHFFFAOYSA-N 409.052 5.259 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(Br)cc3)cc12 799434 YNCVHUIRLZOVHI-UHFFFAOYSA-N 412.312 5.410 0 50 HKAA O=C(Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1)c1ccccc1 1054927 FXIRGOMYOLSFGZ-UHFFFAOYSA-N 402.475 5.190 0 50 HKAA CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1 1085683 ISLCHHOEYPTAHZ-UHFFFAOYSA-N 400.478 5.155 0 50 HKAA Cc1ccc2nc(-c3cccc(NC(=O)COc4ccc(Cl)c(C)c4)c3)oc2c1 1186645 MMXSRCMHMFRKHD-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2cccs2)N1Cc1ccccc1 1191772 BHNXHKCSCDJZSA-HSZRJFAPSA-N 417.559 5.375 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cc5ccccc5o4)c3)oc2c1 1216525 MTMOXZXDZAHQLM-UHFFFAOYSA-N 402.837 6.455 0 50 HKAA C[C@H](NC(=O)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 1776605 OXWWCLJHFTXRKD-RBISFHTESA-N 405.541 6.480 0 50 HKAA Cc1ccc(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)c(Br)c1 1787267 VWPDTNMNAVHFFN-MRXNPFEDSA-N 410.311 5.831 0 50 HKAA CCOc1ccc(-n2c(SCc3ccccc3F)nc3ccccc3c2=O)cc1 2263109 JZFFPPUHVRKUBT-UHFFFAOYSA-N 406.482 5.216 0 50 HKAA O=C(Nc1ccccc1Oc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12 2867730 QZNDFMOFJULYFP-UHFFFAOYSA-N 417.468 6.341 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4Cl)Oc4ccccc4[C@H]3C2)cc1 4310005 YMKNMDVKDUAXSZ-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC2 4503283 LHIIYYCUBKVDOY-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA COc1ccc(CCNC(=O)c2ccc(-c3ccc(OC)c(Cl)c3)o2)cc1Cl 4542933 XNTSLVAWUXIZMD-UHFFFAOYSA-N 420.292 5.243 0 50 HKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccncc1)O2 5128785 RYRPNVYMOYEEGV-UKILVPOCSA-N 411.892 6.131 0 50 HKAA Cc1cccc(-n2cc(CN(C)[C@H](C)c3nccs3)c(-c3cccc(F)c3)n2)c1 12707485 MONJGVHMCDTGHA-QGZVFWFLSA-N 406.530 5.636 0 50 HKAA Cn1c(=O)c(CNCC(c2ccccc2)c2ccccc2)cc2ccc(Cl)cc21 14994495 KOKIKBGTXYXLEZ-UHFFFAOYSA-N 402.925 5.114 0 50 HKAA CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1 43175494 ORDHXXHTBUZRCN-NTEUORMPSA-N 422.450 6.647 0 50 HKAA investigational CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccc(C)cc3Cl)cc2)n1 64801251 UEDXMLUHIMKSSL-UHFFFAOYSA-N 410.909 5.566 0 50 HKAA CC1(C)CCC(c2csc(NC(=O)N[C@@H](c3nccs3)C(F)(F)F)n2)CC1 1875337134 NTOZLVFSETVDIF-LBPRGKRZSA-N 418.510 5.709 0 50 HKAA O=C(c1ccc2ccccc2n1)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 2325864350 MXCQWKIGKAATSS-IBGZPJMESA-N 402.441 5.184 0 50 HKAA O=C(CCc1cccc2ccccc12)N[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 2325873300 CDOFHFBWTQLJBI-MHZLTWQESA-N 405.501 5.555 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 829054 TYKVLOHYIJSXSZ-ABAIWWIYSA-N 416.370 5.333 0 50 HKAA O=C(NCc1ccccc1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 2485717 BMEBNMBANZRCJA-UHFFFAOYSA-N 418.581 5.724 0 50 HKAA Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N(Cc1ccccc1)c1ccccc1 2756318 DQHUNQPOBFLPAH-UHFFFAOYSA-N 407.823 5.097 0 50 HKAA COc1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1 2866270 IBLAOOBACAVZQL-NDEPHWFRSA-N 407.513 5.811 0 50 HKAA C[C@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N1C(=O)c2cccc3cccc1c23 2877137 FIAYDCBIGHXHKI-HXUWFJFHSA-N 420.512 5.418 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2911573 CZIZYCQOGWVPIL-KRWDZBQOSA-N 419.337 5.851 0 50 HKAA CCN1CCC(NC(=O)c2cc(-c3ccc(C)s3)nc3ccc(Cl)cc23)CC1 6654833 PADZUTPWKUXSFU-UHFFFAOYSA-N 413.974 5.139 0 50 HKAA Cc1cccc(N2CCC(N3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)CC2)c1 12304905 NGLQOVXGPJECKD-NRFANRHFSA-N 423.576 5.234 0 50 HKAA CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@@H](C)c3ccccc3)c2)[nH]1 13524440 VXPWQNBKEIVYIS-HNNXBMFYSA-N 404.514 6.173 0 50 HKAA in-vivo O=C(O)c1cc(-c2ccc(Br)s2)nc2cc(Br)ccc12 13950209 ZUEPFRPWKWMSNL-UHFFFAOYSA-N 413.090 5.187 0 50 HKAA C[C@H](NC(=O)OC[C@@]1(C)C2=C(CC[C@@H]1C)CCC21SCCS1)c1ccccc1 43762406 OTPRDMIDMOUNFB-PNLZDCPESA-N 417.640 6.177 0 50 HKAA Clc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1Cl 61945372 QDXGAJIGONMOCL-UHFFFAOYSA-N 417.321 5.581 0 50 HKAA O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccccc1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 169293311 OQVMVLUBYGJINS-ZCUSHOGSSA-N 417.508 5.106 0 50 HKAA 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 257350535 YGJKELZDRWFHOR-AYFGBMBNSA-N 404.679 6.584 0 50 HKAA CCc1c(Cl)ncnc1N(C)C[C@@H]1CCCCN1C(=O)C(CC(C)C)CC(C)C 1875337032 PHWOYFOLYBOZMB-IBGZPJMESA-N 423.045 5.218 0 50 HKAA CCOc1ccccc1Oc1coc2cc(OCc3ccccc3F)ccc2c1=O 937743 XTTANGWSXGKJJA-UHFFFAOYSA-N 406.409 5.702 0 50 HKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1073564 WCDBQIXZVUKYHI-UHFFFAOYSA-N 401.897 6.073 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@@H]3C[C@H](C)CC(C)(C)C3)c3ccccc3n2)cc1C 2089030 WHAXLXYWXRZUNB-LAUBAEHRSA-N 400.566 6.463 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)oc1C 2706895 ULQGKZXMHKVFGP-UHFFFAOYSA-N 404.249 5.601 0 50 HKAA O=C(c1ccc(COc2ccccc2Br)cc1)N1CCc2ccccc2C1 2751597 DYDODEXIGMAYPK-UHFFFAOYSA-N 422.322 5.227 0 50 HKAA CCCCCCC(=O)N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2923641 XFZJTWISSZDBRZ-SFHVURJKSA-N 401.765 6.035 0 50 HKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)c1 2978966 NGWCJYQYYORFKP-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA CC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 11874331 JYHHKOUZSPCFKB-QFIPXVFZSA-N 414.427 5.030 0 50 HKAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(C/C=C/c2ccccc2)C1 12308093 YOKBPLZKZAGVRJ-NDEHPHGNSA-N 413.521 5.238 0 50 HKAA COc1ccc(/C=C/CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)cc1 12745895 RETKJTDBCYXSAR-SNAWJCMRSA-N 412.961 5.493 0 50 HKAA Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1cnc(-c2ccccc2)s1 20449621 JOLXZLRFZARRDP-FQEVSTJZSA-N 404.514 5.302 0 50 HKAA COc1cc(CN2CCN(c3cccc(Cl)c3)CC2)ccc1OCc1ccccc1 55292374 WWFRCSNPLQDFDO-UHFFFAOYSA-N 422.956 5.250 0 50 HKAA FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 114509272 LYDKDODJIBQNLK-UHFFFAOYSA-N 414.475 5.080 0 50 HKAA in-vitro Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1 222047771 MMAIMCOMSPMTKJ-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA C[C@@H]1[C@@H](N2C(=O)C3=C(CCCC3)[C@@H]2Nc2cccc(C(F)(F)F)c2)CCC[C@H]1C 245253965 VLHAVWYOZFHRAG-UGCQDJOBSA-N 406.492 5.981 0 50 HKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 245256565 RLJHMEIKBAFPRX-ZZFAQSIGSA-N 421.846 6.354 0 50 HKAA COc1cc2ccccc2c2c1CC1=C(CC=C1)Cc1c(OC)cc3ccccc3c1-2 409420705 SMTHIIHZMQAIDX-UHFFFAOYSA-N 404.509 7.032 0 50 HKAA Cc1ccc2nc(C3CCN(C(=O)Cc4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1 1857797997 IYFGDONIAHOMQE-UHFFFAOYSA-N 402.325 5.127 0 50 HKAA Cc1cccc2sc(N3N=C(c4cccc(Br)c4)C[C@@H](C)C3=O)nc12 1875354997 WYXIMLVMRPZEPF-GFCCVEGCSA-N 414.328 5.144 0 50 HKAA COC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCCC2 995145 XGUOJBJJIXJFKP-UHFFFAOYSA-N 419.502 5.290 0 50 HKAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NC1CCCCC1 1163723 RWVILFJCLRPDPA-SFHVURJKSA-N 402.332 5.126 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c1 1171080 HOQXSKLNUZWGFU-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1I 1234067 VGUZMQQNFYAQSF-UHFFFAOYSA-N 407.038 5.242 0 50 HKAA COc1ccccc1C1(O)CCN(CCCn2c3ccccc3c3ccccc32)CC1 1893129 XZZYCJOGZYEPPW-UHFFFAOYSA-N 414.549 5.177 0 50 HKAA in-vitro CCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCCC2 4503165 SUYQJRXVZGFBLH-UHFFFAOYSA-N 414.571 5.653 0 50 HKAA O=C(Nc1cccc2ccccc12)OCCOc1c(Cl)cc(Cl)cc1Cl 4985334 OOKPRQBTTPHDER-UHFFFAOYSA-N 410.684 6.428 0 50 HKAA CCCC[C@H](CC)COC(=O)CCSCCC(=O)OC[C@@H](CC)CCCC 5822102 NKNLSBYMGKTWDT-PMACEKPBSA-N 402.641 6.019 0 50 HKAA C[C@H](CCC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1 8781090 ZTPVDRRAGMRLEE-CYBMUJFWSA-N 424.551 5.290 0 50 HKAA CC(C)n1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1 12717027 HEXVWFZPBWNNFU-HXUWFJFHSA-N 419.500 5.005 0 50 HKAA Fc1cc(F)cc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 15073065 LGCPGTIGHOXRTM-NRFANRHFSA-N 413.556 5.407 0 50 HKAA CC(=O)N1c2ccccc2C(CN2c3ccc(C)cc3C(C)=CC2(C)C)=CC1(C)C 1857526217 ZSMBHVOYNIUYQD-UHFFFAOYSA-N 400.566 6.226 0 50 HKAA O=C(O)CC(=Cc1ccc(OCc2cscn2)cc1)c1nc2ccccc2s1 1857532151 LJJOGCULIVUVOX-UHFFFAOYSA-N 408.504 5.347 0 50 HKAA COc1ccc(N2C(=O)c3ccccc3N(C)[C@H]2c2cccc(Br)c2)cc1 1875269919 CLHMOMZIHVKICA-OAQYLSRUSA-N 423.310 5.253 0 50 HKAA O=C(N1CCc2c(Cl)ccc(F)c2C1)C1(c2ccc(Cl)c(Cl)c2)CCC1 1875346576 HVJMXNOPCYABAF-UHFFFAOYSA-N 412.719 5.793 0 50 HKAA CO[C@H](C)c1nc(-c2ccc(N(C)C)c(F)c2)nn1Cc1c(Cl)cccc1Cl 1875346817 BZMDXUASNLXMRP-GFCCVEGCSA-N 423.319 5.213 0 50 HKAA C/C(=C\c1ccccc1C(F)(F)F)CN1CCCCc2cc(Br)ccc21 2325817775 VUGSAMZOFQTVBS-NTCAYCPXSA-N 424.304 6.714 0 50 HKAA COc1cccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1 942462 VHJIHWIOEJXGEZ-UKTHLTGXSA-N 423.896 5.588 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1OC 1118786 LRRNNNMNXTZYQD-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA COc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 1174505 CCAKJLKBOSXMMM-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 1211688 RXZFPUKATWUGLL-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCOC(=O)C[C@@H](NC(=O)c1c(Cl)cccc1Cl)c1ccccc1Cl 4653374 YCJGAWZYZSFOIJ-OAHLLOKOSA-N 400.689 5.071 0 50 HKAA Cc1nc2cc(C(=O)N3CCC[C@@H](Nc4ccccc4)C3)ccc2n1-c1ccccc1 11753592 HWKHJZCVKUMSQC-JOCHJYFZSA-N 410.521 5.051 0 50 HKAA CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)s1 12092324 UXRAKDMQVCEGLA-HSZRJFAPSA-N 418.493 5.359 0 50 HKAA Cc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccncc2)cc1Cl 16474377 LGIIYRNBQLAXCY-UHFFFAOYSA-N 420.925 5.266 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(-c4cc(C)ccc4C)c3n2)cc1 20615369 XJFUPXBXHCPMEG-UHFFFAOYSA-N 423.488 5.973 0 50 HKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 25573035 OPNMMOOPESGRMH-PXNSSMCTSA-N 413.246 5.424 0 50 HKAA CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N[C@H](C)c3ccccc3)c2)[nH]1 26961992 VXPWQNBKEIVYIS-OAHLLOKOSA-N 404.514 6.173 0 50 HKAA in-vivo CCCSc1ccccc1N1CCN(CCCCC[C@@H](O)c2ccccc2)CC1 96026837 XYLSUQUNRRPTNI-XMMPIXPASA-N 412.643 5.605 0 50 HKAA Clc1cnccc1CSc1nnc(COc2ccccc2Cl)n1C1CC1 170598585 LDKMQAXJKKUWPC-UHFFFAOYSA-N 407.326 5.186 0 50 HKAA Clc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)c1 263617709 PGIGQFHBEHJSQN-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(NC2(C)CCC(F)(F)CC2)c1 1875335613 YPFFNUZDAIMEIX-UHFFFAOYSA-N 407.892 5.605 0 50 HKAA Cc1cccc(Oc2ccc(NC(=O)Cc3ccccc3C(F)(F)F)cn2)c1C 1875337259 VBFINMXWDPAHNN-UHFFFAOYSA-N 400.400 5.691 0 50 HKAA Cc1ccc([C@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1 900570 OQZREVOKUHKNTM-NHCUHLMSSA-N 422.479 5.296 0 50 HKAA Cc1cccc(OCC(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 1154983 HNPLVEIEOLNSCI-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 1174020 OMPSKHUQXLOOAZ-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA O=C(CSCc1ccccc1Br)Nc1ccccc1-c1ccccc1 2838022 JKAWEDAHFXFYJU-UHFFFAOYSA-N 412.352 5.988 0 50 HKAA Cc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O 4419887 LQJAZUGLHOAARY-WUKNDPDISA-N 405.501 5.665 0 50 HKAA O=c1ccccn1-[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 5490596 QGEHELVOMRAJQU-UHFFFAOYSA-N 401.489 5.448 0 50 HKAA Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c23)nc1 13641172 OCYYMAYPLPCENZ-UHFFFAOYSA-N 412.474 5.574 0 50 HKAA Cc1cc(-c2nc3cc(NC(=O)/C=C\c4ccco4)ccc3o2)ccc1Br 15835910 XTPSVHFJJXWHNY-TWGQIWQCSA-N 423.266 5.811 0 50 HKAA CC[C@@H](Oc1ccccc1)C(=O)N[C@H](c1ccccc1)c1ccccc1Br 16474722 YEZTUGPJCAOSHI-FGZHOGPDSA-N 424.338 5.512 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN12 19912363 NHNZGYINCDQNTE-GMAHTHKFSA-N 421.338 6.272 0 50 HKAA CC(C)(C)c1ccc(N2CCC(NC(=O)c3ncoc3-c3cccs3)CC2)cc1 170623113 VYKSKMGDPASSBD-UHFFFAOYSA-N 409.555 5.099 0 50 HKAA O=[P@@](Cc1ccccc1)(c1ccccc1)N(Cc1cccs1)C[C@H]1CCCO1 263621524 NMXUPUYCUFRXLZ-ZBLYBZFDSA-N 411.507 5.533 0 50 HKAA CC(C)(C(=O)N1CCc2cc(Cl)cc(Cl)c2C1)c1cccc(Cl)c1F 1875268254 DGKQRUMBGGWUFZ-UHFFFAOYSA-N 400.708 5.648 0 50 HKAA Cc1cccc2sc(N3N=C(c4cccc(Br)c4)C[C@H](C)C3=O)nc12 1875354998 WYXIMLVMRPZEPF-LBPRGKRZSA-N 414.328 5.144 0 50 HKAA Cc1cc2[nH]c(C(=O)O[C@@H](C)C(=O)Nc3c(Cl)ccc(C)c3Cl)cc2s1 2325860647 ONHFBBOCQHBUNS-JTQLQIEISA-N 411.310 5.337 0 50 HKAA Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)c1ccc(F)c2cnccc12 2325875356 ONESKALHKUSHEF-UHFFFAOYSA-N 414.440 5.579 0 50 HKAA Cc1nc(NCCc2ccc3c(c2)OCCO3)c2cc(-c3ccccc3)sc2n1 628629 MUAJGOYPQNJXTQ-UHFFFAOYSA-N 403.507 5.093 0 50 HKAA Cc1cccc(-c2cc(C(=O)N3CCC(C)CC3)c3cc(Br)ccc3n2)c1 648100 MUUOXBZAHAEUAI-UHFFFAOYSA-N 423.354 5.845 0 50 HKAA Cc1cc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc(C)c1Cl 1188302 PXJQZHFIOCOJKD-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C(c1ccccc1)c1ccccc1 1220876 XMOJURLZKRRKGA-UHFFFAOYSA-N 402.494 5.644 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@]12C 1721589 AYXDXVGGAIDTQI-NQPQQJEYSA-N 402.663 6.792 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 2091362 NUPQDJSUDHFDFF-UHFFFAOYSA-N 402.925 6.521 0 50 HKAA CCCOc1ccc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OCC)cc1 2751723 AKTPSNCDWPSNCT-UHFFFAOYSA-N 423.534 5.941 0 50 HKAA COc1c(S(=O)(=O)Oc2cc(Cl)ccc2Cl)ccc(Cl)c1Cl 2835293 IDTBNEYKTBVNIJ-UHFFFAOYSA-N 402.082 5.077 0 50 HKAA COc1ccccc1NC(=O)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 2879564 ZWGYIVALPDFBBI-UHFFFAOYSA-N 405.841 5.318 0 50 HKAA CC(C)c1ccc(-n2c(-c3ccccc3F)nc3c(cnn3-c3ccccc3)c2=O)cc1 2969476 IODYPLNWORELCU-UHFFFAOYSA-N 424.479 5.501 0 50 HKAA COc1ccccc1[C@H]1CC(=O)n2c(nc(-c3ccccc3)c2-c2ccccc2)S1 12377472 HLXJXDJJXIMIAB-OAQYLSRUSA-N 412.514 6.103 0 50 HKAA aggregator CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C[C@H]2CC=CCC2)CC1 15063963 UPMVMZMPVGDOFH-SFHVURJKSA-N 409.492 5.250 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(SCc2ccccc2Cl)s1 17180323 ALEHOXMVUASPHJ-UHFFFAOYSA-N 406.920 5.136 0 50 HKAA CC(C)C(=O)[C@H](C(=O)Nc1ccccc1)[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 21297683 SNPBHOICIJUUFB-DHIUTWEWSA-N 417.480 5.272 0 50 HKAA in-vitro CC(C)(CCCOc1cccc2c(OCCCC(C)(C)C(=O)O)cccc12)C(=O)O 71767525 YXOYPZAPBKTBEY-UHFFFAOYSA-N 416.514 5.379 0 50 HKAA COc1ccc(C2=C[C@H](c3ccccc3)[C@@H](C(=O)C(C)(C)C)C(C(C)(C)C)=C2)cc1 100454563 NEYKOHBXESCUFS-ILBGXUMGSA-N 402.578 7.080 0 50 HKAA Cc1cc(C)c(C(=O)[C@H](O)[C@@H](c2ccccc2)c2c(C)c(C)cc(C)c2C)c(C)c1 100820218 HVHLUFAYNCBUBY-XTEPFMGCSA-N 400.562 6.221 0 50 HKAA Cc1nc2c(c(NCc3cc(F)ccc3Oc3ccc(F)c(Cl)c3)n1)CCCC2 1776004664 NSONOBGOYXRMJF-UHFFFAOYSA-N 415.871 6.000 0 50 HKAA CC(C)c1ccccc1NC(=O)c1ccccc1N(Cc1ccccc1)S(C)(=O)=O 1143840 XFSUKFAZHIYAIX-UHFFFAOYSA-N 422.550 5.029 0 50 HKAA COc1ccc(-c2cc(=O)oc3cc(OC(=O)c4cccs4)c(Cl)cc23)cc1 1166087 VRZIPVIWULVGIS-UHFFFAOYSA-N 412.850 5.403 0 50 HKAA CCSc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1 1200741 XBWONNZXGGPCBF-UHFFFAOYSA-N 415.327 5.173 0 50 HKAA CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1 1530601 GKIRPKYJQBWNGO-OCEACIFDSA-N 405.969 6.563 0 50 HKAA fda O=C(Nc1ccc(-c2ccc(NC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1 2134745 QBMWQUSTLBUQBN-UHFFFAOYSA-N 404.554 6.391 0 50 HKAA CCc1sc(N(C(=O)Cc2ccccc2)c2cccc(C)c2)nc1-c1ccccc1 2170912 RUKBFEAYUYNZHA-UHFFFAOYSA-N 412.558 6.588 0 50 HKAA COc1ccc(-n2c(SCCOc3ccc(C)cc3)nnc2-c2ccccc2)cc1 2837795 STMNVHZTIAIWFX-UHFFFAOYSA-N 417.534 5.422 0 50 HKAA COc1ccc(C(=O)NCc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 2865922 TVGFLAPREULVRE-UHFFFAOYSA-N 408.910 5.555 0 50 HKAA CCc1ccc(NP(=O)(Oc2cccc(C)c2C)Oc2cccc(C)c2C)cc1 3170601 FFMTVADYCZNCHE-UHFFFAOYSA-N 409.466 7.161 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)c(O)c1 5768480 RSKZPMGZSXDDGC-UHFFFAOYSA-N 413.260 5.688 0 50 HKAA Cc1ccc(-c2nn(-c3nc(C)cc(C(F)(F)F)n3)c(-c3ccc(C)cc3)c2C)cc1 13643508 FCFXMCVRNFRTHM-UHFFFAOYSA-N 422.454 6.249 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)s1 20616851 WZPWXUHMFSDNSB-UHFFFAOYSA-N 401.457 6.098 0 50 HKAA Cc1c(NC(=O)c2ccc(Br)o2)cccc1-c1nc2ccccc2s1 22108534 UDIKELWNMQYLBX-UHFFFAOYSA-N 413.296 5.880 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC([C@@H](O)c2cccs2)CC1 67946616 IZARMWAJSIMISM-HXUWFJFHSA-N 402.947 5.311 0 50 HKAA COc1ccccc1NC(=O)CSc1nc(-c2cccc(C)c2)nc2c1CCCC2 643767 MSHYRXVVJDBLRO-UHFFFAOYSA-N 419.550 5.070 0 50 HKAA O=C(Nc1cccc(NC(=O)c2cccc3ccccc23)c1)c1cccc2ccccc12 670857 MGJHQFVTPUAYER-UHFFFAOYSA-N 416.480 6.498 0 50 HKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C)c(Cl)c4)cc3n2)cc1 1144121 YQZKHSRCXIIDIF-UHFFFAOYSA-N 420.900 5.342 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1Br 1779806 NFUACVYVIKLLSP-ZRDIBKRKSA-N 416.359 6.356 0 50 HKAA CCCCNc1c(C)c(O)c(CC(=O)Nc2ccccc2)c2cc(OC)c(OC)cc12 2097563 WAYZJIWUJLBUKQ-UHFFFAOYSA-N 422.525 5.264 0 50 HKAA biogenic O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)c1ccc(Cl)cc1Cl 2846273 BXFOIOYGHGLMFT-UHFFFAOYSA-N 400.221 5.556 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 2855764 BNFWQJJMDZSHTJ-MRXNPFEDSA-N 401.466 5.421 0 50 HKAA Cc1cc(Cl)ccc1S(=O)(=O)Oc1c(Cl)cc(Cl)c2cccnc12 2979986 WQGRMGKGFBJCMY-UHFFFAOYSA-N 402.686 5.271 0 50 HKAA CCc1sc(NC(=O)c2cccc(NC(=O)C(CC)CC)c2)nc1-c1ccccc1 4814266 QYIFFRAHPJGQLX-UHFFFAOYSA-N 421.566 6.000 0 50 HKAA CC(C)(C)c1cc(C(=S)SCn2nnc3ccccc32)cc(C(C)(C)C)c1O 5284259 SAZFQMYSWGZPLM-UHFFFAOYSA-N 413.612 5.798 0 50 HKAA CC[C@H](C)N(C(=O)c1ccco1)c1ccc(N(C(=O)c2ccco2)[C@H](C)CC)cc1 6168152 FAHVFHYBBQZGBD-HDICACEKSA-N 408.498 5.763 0 50 HKAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2cccc3ccccc23)CC1 12302997 CNYZBPWQEMXYSR-UHFFFAOYSA-N 410.521 5.081 0 50 HKAA O=C(c1ccc(NCc2csc(-c3ccc(F)cc3)n2)cc1)N1CCCCCC1 170615605 KFJYEJBWICNKPV-UHFFFAOYSA-N 409.530 5.578 0 50 HKAA NC(=O)[C@@H](OC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl)c1ccccc1 170621051 AITBMTCRDKJIMZ-AWEZNQCLSA-N 414.697 5.245 0 50 HKAA CC(=O)[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](C(=O)c4ccccc4)CC[C@@H]32)C1 257347497 JGDUMOBWECEMIZ-QYNVDXCMSA-N 404.594 6.654 0 50 HKAA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@@H]3CC[C@@]2(O)C1 257350690 ZHNJOTFSBYQPKP-AYTCGVBPSA-N 418.706 7.238 0 50 HKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1cnn(C(C)C)c1 888090731 QISDLCFYEQLCBT-DOEKTCAHSA-N 421.629 6.028 0 50 HKAA Fc1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl 717285 LNJAALUXDFNSEJ-UHFFFAOYSA-N 417.859 5.017 0 50 HKAA CCOc1ccc2nc(NC(=O)[C@H](CC)Sc3nc4ccccc4o3)sc2c1 1067603 DRZULDNXBXCLMD-INIZCTEOSA-N 413.524 5.346 0 50 HKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1c1ccc(F)cc1 1077570 WRIXRUWGDVELNI-HXUWFJFHSA-N 405.812 5.335 0 50 HKAA O=C(Oc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1 1171943 JMZTYDTUIDBYHN-UHFFFAOYSA-N 407.274 5.045 0 50 HKAA Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1NC(=O)c1ccccc1 1185365 CHRBDVWRXBTQSE-UHFFFAOYSA-N 420.921 6.368 0 50 HKAA O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2)N1c1ccc(Br)cc1 2187919 LQZGBBOJQMRFAN-IBGZPJMESA-N 413.702 5.874 0 50 HKAA O=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)c(Cl)cc2c2c1CCCC2 2994156 BIRMFOZZDYCHRL-UHFFFAOYSA-N 419.260 5.286 0 50 HKAA Cc1ccc([C@@H]2CC(c3cc4c([nH]c3=O)CCCC4)=NN2c2ccccc2F)cc1 4625556 DTHZHFKEXRHTGW-DEOSSOPVSA-N 401.485 5.057 0 50 HKAA Cc1sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1-c1ccc(Cl)cc1 5313474 DHIJQLCGJPIXFA-UHFFFAOYSA-N 400.934 7.359 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1OC 19800592 MHPRGWUBDGDGAT-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA CC(=O)c1cccc(-c2cc([C@H]3CCN(Cc4nc(C(C)C)cs4)C3)ccn2)c1 65454460 CCPGWLVUKMQULR-NRFANRHFSA-N 405.567 5.521 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257355501 AYXDXVGGAIDTQI-ITRINMQESA-N 402.663 6.792 0 50 HKAA CCOC(=O)c1ccc(-c2ccc(-c3nc(-c4ccc(OC)cc4)cs3)o2)cc1 1857800451 DJOIFLSYSBSGHA-UHFFFAOYSA-N 405.475 5.922 0 50 HKAA O=C(Oc1ccc2c(Cl)c(C(=O)Nc3ccc(F)cc3)sc2c1)c1ccco1 623515 BLKODGYTNJBIHK-UHFFFAOYSA-N 415.829 5.758 0 50 HKAA Cc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(N)=O)c1-c1ccccc1 675938 OEXAMLIBFOPYGP-UHFFFAOYSA-N 412.514 5.742 0 50 HKAA Cc1sc2ncnc(SCC(=O)Nc3ccccc3-c3ccccc3)c2c1C 888562 CYILAZZLTALRJY-UHFFFAOYSA-N 405.548 5.706 0 50 HKAA COc1ccc(OC)c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c1 943672 OXYJYIDZNVOXOR-UHFFFAOYSA-N 405.494 5.047 0 50 HKAA CC(=O)Nc1ccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 1119495 PWESGKDSSWLWDL-UHFFFAOYSA-N 410.926 5.843 0 50 HKAA O=C(c1ccccc1)[C@@H](C[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 1584193 KPOYPXGVRAXXPN-SVBPBHIXSA-N 404.509 6.710 0 50 HKAA CC[C@@H](C)Oc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 1846522 APZFLYAEMNJIBZ-MRXNPFEDSA-N 402.519 6.393 0 50 HKAA COc1ccc(-c2csc3nc(-c4ccccc4Br)oc(=O)c23)cc1 2060219 AAFWUXITHDAQSP-UHFFFAOYSA-N 414.280 5.355 0 50 HKAA O=C(c1cc(-c2cccc(Br)c2)nc2ccccc12)N1CCCCCC1 2734067 RUGGLNASWARZSA-UHFFFAOYSA-N 409.327 5.681 0 50 HKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1 2764860 NHBCPTMNGUCYBE-DHIUTWEWSA-N 419.544 5.727 0 50 HKAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccccc2OC(F)F)c1Cl 2884705 WAOVCPBIWDHVID-UHFFFAOYSA-N 424.658 5.883 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc(C)c1Cl 5044822 CSYOXHKNCFGRHN-UHFFFAOYSA-N 405.885 5.518 0 50 HKAA O=C1C[C@@H](c2nc3ccccc3n2CCCOc2ccccc2)CN1c1ccccc1 8310622 NKEOYIKJYNOGNA-HXUWFJFHSA-N 411.505 5.026 0 50 HKAA Cc1cccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)c1 9972792 LVUGLDBWWRDASM-ISKFKSNPSA-N 423.541 5.124 0 50 HKAA Cc1cccc(-n2cc(CN(C)CCc3c(C)n[nH]c3C)c(-c3cccc(F)c3)n2)c1 12596720 VBSZMIAFWDLUPQ-UHFFFAOYSA-N 417.532 5.001 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)Nc2ccccc2F)C1 15077817 QEGOONMHGDFPCU-NRFANRHFSA-N 402.469 5.620 0 50 HKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCCC1)O2 25577541 FUAJTTSBRFIAJX-HSZRJFAPSA-N 402.925 6.697 0 50 HKAA Cc1c(C(=O)c2ccccc2)c(N)c(-c2ccccc2)n1Cc1ccc(Cl)cc1 40421037 KGXYGMKEFDUWNB-UHFFFAOYSA-N 400.909 5.978 0 50 HKAA in-vitro CC1(N2CCC(n3c([C@H]4CCCNC4)nc4ccccc43)CC2)CCCCCCC1 40935805 CYYNMPPFEJPBJD-NRFANRHFSA-N 408.634 5.643 0 50 HKAA C[C@@H](NC(=O)N1CCCCC[C@H]1c1ccncc1)c1nc(-c2ccccc2)cs1 170623073 LISUTHYFYWMXSY-UTKZUKDTSA-N 406.555 5.593 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253617659 GMBQZIIUCVWOCD-IGBOMNMASA-N 416.646 5.794 0 50 HKAA biogenic Cc1cc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)oc2cc1C 885910 QIMAAWDJZUHYAY-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1ccco1)n1c-3nc2ccccc21 1421460 ZUVCKNWDVWSABN-FQEVSTJZSA-N 402.479 5.333 0 50 HKAA CCCCCCOC(=O)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1807764 KWSAMRWDKGCNNP-UHFFFAOYSA-N 401.506 6.343 0 50 HKAA Cc1cc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)ccc1Br 2828290 KJHQWPHCPITANQ-HXUWFJFHSA-N 412.352 6.230 0 50 HKAA O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)c1ccc(-c2ccccc2)cc1 2983327 HDDRJDPEHKPNEJ-UHFFFAOYSA-N 407.469 5.430 0 50 HKAA O=C(CCCC(=O)OCC(Cl)=C(Cl)Cl)Nc1cccc2ccccc12 3105960 DJQCJZUGNZOWOF-UHFFFAOYSA-N 400.689 5.377 0 50 HKAA CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 5917053 HVXIIGWCHSGIBK-LBPRGKRZSA-N 410.505 6.143 0 50 HKAA COc1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3OC)cc2)cc1 6019226 HZAWHDJKNZWAAR-YHARCJFQSA-N 418.536 7.712 0 50 HKAA in-vitro CC[C@H](C)C(=O)N1CCC(C(=O)Nc2ccc(-c3cc4ccccc4[nH]3)cc2)CC1 12075446 GZIOUCQLVCFYKF-KRWDZBQOSA-N 403.526 5.058 0 50 HKAA Cc1cnc(CN2CC[C@H](c3cccc(C(F)(F)F)c3)Sc3ccccc32)[nH]1 14992010 YHVBSCNJFFEMCT-GOSISDBHSA-N 403.473 5.981 0 50 HKAA COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 22077400 RHZDWNQGNVUUOJ-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA Cc1cccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)c1C 226168360 ICMXSWQUPHCUOU-GOZGONJHSA-N 422.572 6.852 0 50 HKAA COc1cccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Cl)cc4[C@H]3C2)c1 245329500 ZULZDMOXEVFFSM-GGAORHGYSA-N 408.860 5.730 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 249699122 WQLVFSAGQJTQCK-SFIJRIRHSA-N 414.630 5.714 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 253530773 YYJQALYDDZZWSF-CJKMSXMHSA-N 400.603 5.335 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(CO)[C@](C)(CCCO)[C@@H]3CC[C@]12C 257358516 UXVVJRAORJQTJX-RFNJHMLVSA-N 404.679 6.609 0 50 HKAA Cc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@H](c2ccc(CC(C)C)cc2)C2CC2)n1 1875336184 USQNMHSJIGDCOI-HSZRJFAPSA-N 421.516 5.105 0 50 HKAA CCC[C@@H](N[C@H](c1ccccc1)c1cnn(C)c1)c1ccc(Oc2ccccc2)cc1 2325822469 ZQZKFPCYHWJUPV-KAYWLYCHSA-N 411.549 6.433 0 50 HKAA FC(F)(F)c1cc(-c2nc(-c3ccc([C@@H]4OCC4(F)F)cc3)no2)cc(C2CC2)n1 2325878493 RMCBASACQWMOLS-INIZCTEOSA-N 423.341 5.401 0 50 HKAA CCC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 692520 BTIDZECPVSWCEI-UHFFFAOYSA-N 400.434 5.371 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CC[C@@](C)(C(=O)O)C4(C)C)cc3)sc2c1 705198 KMRYYYNQJSCGDY-XDHUDOTRSA-N 422.550 5.737 0 50 HKAA COc1ccc(Cl)cc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 958630 KXRHODZYKGGEAD-UHFFFAOYSA-N 409.913 5.692 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1 980448 GTGYUFIWQQCEIW-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA COC(=O)c1cc(Br)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1 1155218 ICAFRFZKKBVBBP-UHFFFAOYSA-N 418.074 5.187 0 50 HKAA CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccc(C)cc3)o2)c2ccc(C)cc21 1183234 KMMTWJGUORRPNA-UHFFFAOYSA-N 419.550 5.674 0 50 HKAA O=C(Nc1ccc(I)cc1F)Nc1cccc2ccccc12 1231741 POGSUWFNVQZCMY-UHFFFAOYSA-N 406.198 5.228 0 50 HKAA Cc1sc2ncn(Cc3c(F)cccc3Cl)c(=O)c2c1-c1ccc(Cl)cc1 1781935 SJXDWXSEVBXYTD-UHFFFAOYSA-N 419.308 5.928 0 50 HKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 1864339 VWJKJWMCQMEZSH-HHHXNRCGSA-N 406.481 5.986 0 50 HKAA Cc1ccc(C2=N/C(=C/c3ccc(OCCCOc4ccccc4)cc3)C(=O)O2)cc1 2822097 KHBHCVYLUHDSBE-HKOYGPOVSA-N 413.473 5.187 0 50 HKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Nc2ccccc2)cc1 2850439 NFRRWAAVSPLPRO-OAHLLOKOSA-N 411.299 5.599 0 50 HKAA O=C(CCC(=O)OCCCC(F)(F)C(F)(F)F)Nc1ccc(Cl)cc1Cl 2885653 HWHUOWBLXPLVQX-UHFFFAOYSA-N 422.177 5.233 0 50 HKAA COc1ccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)cc1OC 14962216 MGAKNPMPBZHIFN-HXUWFJFHSA-N 405.542 5.001 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccnc(Cl)c2)c1 14972935 VWSJGHGHGUSDCN-QHCPKHFHSA-N 417.896 5.013 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1Cl 15723561 FMKKCMPBULDEDO-UHFFFAOYSA-N 424.909 5.973 0 50 HKAA Cc1ccc(C)c(NC(=O)c2ccccc2NC(=O)COc2ccc3ccccc3c2)c1 16381509 GMDPPYALVWYEKM-UHFFFAOYSA-N 424.500 5.726 0 50 HKAA CN(c1ccccc1)c1ccc(CN2CCC(CCC(=O)N3CCCC3)CC2)cc1 23312249 BECKAPWDBSXPKK-UHFFFAOYSA-N 405.586 5.069 0 50 HKAA O=C(Nc1ccccc1)Nc1nc(-c2ccccc2)c2c(-c3ccccc3)ccnn12 169681447 UPXRBJQWJJWKTP-UHFFFAOYSA-N 405.461 5.707 0 50 HKAA Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@H](c3cccs3)C2)cc1 225782577 YKZWMWBMENOIPO-FQEVSTJZSA-N 409.555 5.156 0 50 HKAA COc1ccc(C2=C(Sc3ccc(C)cc3)c3ccc(OC)cc3[S@]2=O)cc1 248028386 OZAGQWBWALYFMS-MUUNZHRXSA-N 408.544 5.752 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 257348643 HPFCPAKTUUKKCP-JPCQSUADSA-N 416.690 7.809 0 50 HKAA O=C1C[C@@H]2C[C@]34C=CC[C@@H]3CC[C@@H]4[C@@H]2[C@@H]1[C@@H]1CC(=O)[C@@H]2[C@@H]1C[C@]13C=CC[C@H]1CC[C@H]23 257356627 JKBSTNQKKYEMPU-RQZARHRSSA-N 402.578 5.382 0 50 HKAA CN(Cc1cc(Cl)cc(Cl)c1)C(=O)C1(c2ccc(Cl)cc2)CCCCC1 2325817651 JNBBSLDLSYGIEV-UHFFFAOYSA-N 410.772 6.507 0 50 HKAA COc1ccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 650488 MGIMRCIQYOBBIP-UHFFFAOYSA-N 413.502 5.037 0 50 HKAA Cc1cc2c(o1)-c1c(oc3c(Br)cc(Br)cc13)CC[C@H]2C 854338 KWNMJZXADQGJJR-MRVPVSSYSA-N 410.105 6.576 0 50 HKAA biogenic Cc1cc(Cl)ccc1OCC(=O)Oc1ccc2ccccc2c1Br 2134648 ALCYDSLJVFEGCA-UHFFFAOYSA-N 405.675 5.549 0 50 HKAA Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 2811750 XVAKMHKLZWUGRB-UHFFFAOYSA-N 418.876 5.992 0 50 HKAA Cc1cccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)c1 2859437 LYVBTRFCLCZYGZ-UHFFFAOYSA-N 403.482 5.083 0 50 HKAA CCC[C@H](NC(=O)[C@H](C)n1nc(C(F)(F)F)cc1C)C12CC3CC(CC(C3)C1)C2 6399874 SDGKYZQPJQEYJZ-UWAICQJNSA-N 411.512 5.273 0 50 HKAA COc1cc(NC(=O)[C@@H](C)Oc2ccccc2)c(Cl)cc1NC(=O)c1ccccc1 12380752 LGKKKMVWYZSOQQ-OAHLLOKOSA-N 424.884 5.007 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(CSCc3ccccc3Cl)s2)c1 17137918 HUVOWJRZWUGDPS-UHFFFAOYSA-N 420.947 5.278 0 50 HKAA Cc1nn2c(ncc3c(=O)n(-c4cccc(C(F)(F)F)c4)ccc32)c1-c1ccccc1 19818794 BXCWJYMHSVMDCA-UHFFFAOYSA-N 420.394 5.028 0 50 HKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20603621 VQIMWCWUPVLELS-UHFFFAOYSA-N 405.832 5.130 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782309 RPHYZZHFKOFWGP-NZQKXSOJSA-N 408.860 5.730 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1ccc2nsnc2c1 55090767 APHIRDIURDQCAP-UHFFFAOYSA-N 418.444 5.306 0 50 HKAA Cc1ccccc1Oc1cc(F)cc(F)c1NCc1ccc2c(c1)OC(F)(F)O2 1776007729 VIBHBIQSKGATNG-UHFFFAOYSA-N 405.347 5.999 0 50 HKAA C[C@@H](Cc1cncc2ccccc12)C(=O)O[C@@H](C(=O)c1ccsc1)c1ccsc1 2325861943 DFKWMRGSQCRASR-OYHNWAKOSA-N 421.543 5.704 0 50 HKAA COc1cccc(-c2n[nH]cc2CN[C@H](C)c2ccc(-c3csc(C)n3)cc2)c1 2325862011 GATQOOJUSUINRH-OAHLLOKOSA-N 404.539 5.368 0 50 HKAA CCOC(=O)c1cnc(Nc2nc3ccccc3o2)nc1CSc1ccc(C)cc1 1425605 NOBPMJYBLLZVCU-UHFFFAOYSA-N 420.494 5.139 0 50 HKAA CC(C)(C)c1cc(C(=O)NC2c3ccccc3Oc3ccccc32)cc(C(C)(C)C)c1 2078980 RJPPPDFJAANZBH-UHFFFAOYSA-N 413.561 6.907 0 50 HKAA Clc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 2854048 PIETXYWJYOLJBT-UHFFFAOYSA-N 407.926 5.792 0 50 HKAA CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(F)cc1 2971499 AYYJUHNHNHELDK-UHFFFAOYSA-N 419.319 5.917 0 50 HKAA COc1ccccc1N1C2=[N+](CCCCC2)C[C@]1(O)c1ccc(-c2ccccc2)cc1 4528520 QXEFJTDATMWXKM-MHZLTWQESA-N 413.541 5.013 0 50 HKAA CC1C[C@H](C)N(C(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccccc2)N3)[C@@H](C)C1 169619791 FAEDTXFSFBXMCZ-MRHSLFKSSA-N 420.479 5.193 0 50 HKAA CCN1c2cc(C(=O)Nc3ccc(Cl)c(C)c3)ccc2C(=O)N2CCCCC[C@H]21 169766502 NOTHWFQKYPUPLN-NRFANRHFSA-N 411.933 5.083 0 50 HKAA CCCC[C@]1(O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245326143 JIMPELPXBXADEI-YJARNICDSA-N 406.397 6.573 0 50 HKAA 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@]12C 257506231 OSENKJZWYQXHBN-JCZMBECKSA-N 400.647 6.520 0 50 HKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@@H](c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 1857777589 LQRASBADJFXRBP-PVPVSOICSA-N 414.555 8.651 0 50 HKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c1 1073858 YUFODPTYHVXAKW-UHFFFAOYSA-N 410.473 5.542 0 50 HKAA Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1C 1112670 XBJTVKPMZDFIDM-UHFFFAOYSA-N 420.563 5.343 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCC2 1214864 YRIHNVPRZREDII-UHFFFAOYSA-N 400.544 5.263 0 50 HKAA CCCC(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 1219062 OVAIRMNTTHOFHV-UHFFFAOYSA-N 411.299 5.593 0 50 HKAA O=C(Nc1ccccc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 1288568 DBIDRJXEYMDOGI-UHFFFAOYSA-N 411.339 5.781 0 50 HKAA Cc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1C 1738883 WWLLWTMHZQNQRD-UHFFFAOYSA-N 407.080 5.868 0 50 HKAA COc1ccc(CCNC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)cc1 2860976 ODTBRXGSPQDZDV-UHFFFAOYSA-N 404.293 5.543 0 50 HKAA aggregator Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1 2978465 GNZUADNURBCPNA-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NC[C@@H]1CCCO1 5020872 FALNKTSYXJKRSP-HNNXBMFYSA-N 415.320 5.426 0 50 HKAA Cc1ccc2c(c1)cc(CN[C@H]1CCOC(C)(C)C1)c(=O)n2Cc1ccccc1Cl 15002838 CXGUEGOCSCJJQK-NRFANRHFSA-N 424.972 5.059 0 50 HKAA Cc1c([C@H](C)NCc2cnc(-c3ccc(Cl)cc3)nc2)cnn1-c1cccc(F)c1 15068904 PPSFUCVAQPJRDD-HNNXBMFYSA-N 421.907 5.281 0 50 HKAA COc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@H]2[C@@H](c3ccccc3)N12 25504210 IPKXJAZVJRQVSG-ZZOOTDKOSA-N 419.322 5.385 0 50 HKAA CCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccccc4)[C@@H]2C3(Cl)Cl)cc1 100464104 CTUJYKBLFJUAQV-VJBWXMMDSA-N 411.328 6.309 0 50 HKAA CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]12C)C(C)C 248218657 HCXVJBMSMIARIN-KKDNIYBLSA-N 412.702 7.801 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@H]32)C1 253502139 JBALICPRCDQXRA-MDYCYZJLSA-N 416.602 5.998 0 50 HKAA CC[C@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 446379560 VAAABGSBZWIAAZ-ZDUSSCGKSA-N 403.404 5.089 0 50 HKAA COC(=O)[C@](C)(Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)[C@@H](C)c1ccc(Cl)cc1 1875347274 SJMYZVGVRPGYHF-GTQRCTGISA-N 422.352 5.024 0 50 HKAA O=C(c1cc(O)nc2ccc(F)cc12)N1CCC[C@H]1c1cc(Cl)cc(Cl)c1 2325869276 GOCHTHZWJCUBNK-SFHVURJKSA-N 405.256 5.364 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)nc2c1 724654 NMDCENBTMXSYPQ-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccccc1Br 1068802 REBUTSGXBCEMEU-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1 1200844 ZTDFCTXLTILJAS-HSZRJFAPSA-N 422.981 5.522 0 50 HKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CC[C@H](C)C3)c1 2810982 DNAGBMUFUGVJGO-KRWDZBQOSA-N 410.583 5.450 0 50 HKAA CCNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 2985424 ADOFKNIJDHMXRJ-CQSZACIVSA-N 418.990 5.555 0 50 HKAA C[C@H](Oc1ccccc1)C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 4811071 FEZIVGCOGFQGDW-KRWDZBQOSA-N 400.503 5.883 0 50 HKAA CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(COc2ccc(F)cc2)c1 5735872 ASPRGNKZSPLTSC-DEOSSOPVSA-N 420.484 5.390 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@H](C)c2nccs2)c(F)c1 11843014 NJUUFYXOZHOWSI-MRXNPFEDSA-N 422.529 5.337 0 50 HKAA O=C(CC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1)Nc1ccc(C(F)(F)F)cc1 12588310 YGXMOZDDHYXWQH-GOSISDBHSA-N 422.491 5.553 0 50 HKAA CC(=O)c1cccc(NC(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)c1 12711574 IUXKAFIEUZOVMP-QFIPXVFZSA-N 400.478 5.169 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCCC[C@H]2c2cccc(OC)c2)c(C)o1 14961698 HKBXEVAXXSCDHU-QHCPKHFHSA-N 406.526 5.785 0 50 HKAA O=C(Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1Cl)c1ccccc1 15634600 ASURXVCTFZUFMY-UHFFFAOYSA-N 422.289 5.013 0 50 HKAA CCCn1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2c1CCCC2 17092865 VFTYBQRSTXPOOJ-UHFFFAOYSA-N 421.994 6.380 0 50 HKAA CCN(CC)CCCNc1ccc2c(c1)oc1c(I)cccc12 71766928 POMYMSKPBIPDQC-UHFFFAOYSA-N 422.310 5.334 0 50 HKAA Cc1noc(C)c1[C@H](C)CC(=O)Nc1ccc2oc(SCc3ccccc3)nc2c1 253421746 NGUZHARZMZQGPU-CQSZACIVSA-N 421.522 5.857 0 50 HKAA CO[C@@H]1CCC[C@]12CCCN(C(=O)CCc1ccc(-c3ccc(Cl)cc3)[nH]1)C2 1704303103 JBBIHIBEDPFPCR-FYYLOGMGSA-N 400.950 5.075 0 50 HKAA C[C@@H](COCc1ccccc1)NCc1ccccc1-c1ccc(Cn2cccn2)cc1 1875325866 VRSFMFJCUDMGOG-QFIPXVFZSA-N 411.549 5.293 0 50 HKAA c1ccc(CN2CCCn3[nH]c(=NCc4ccc(C5CCCCC5)cc4)cc3C2)cc1 1875356108 FVQSNJFKEORDBJ-UHFFFAOYSA-N 414.597 5.371 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccccc3C(F)(F)F)o2)nc1-c1cccc(Cl)c1 1875365485 DETUSBHSSBEANY-UHFFFAOYSA-N 402.803 6.984 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cccc(C(=O)Nc2cccc(Cl)c2C)c1 641766 XEQQVFSVTCBANG-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA O=C(Nc1cccc2ccccc12)c1ccccc1C(=O)Nc1cccc2ccccc12 771863 FYSZQKFORGNKED-UHFFFAOYSA-N 416.480 6.498 0 50 HKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc(F)cc2)C[C@@H]1C 898836 LFRQTWSWOWCILZ-BXKMTCNYSA-N 402.469 5.359 0 50 HKAA Cc1ccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C)c1 1161368 MRWVVGVEYJYEHK-UHFFFAOYSA-N 404.897 5.413 0 50 HKAA Cc1nc2sc(C(=O)N(Cc3ccccc3)c3ccccc3)c(N)c2c(C)c1C 1425210 BNRQYASPOSEEAN-UHFFFAOYSA-N 401.535 5.651 0 50 HKAA CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1770172 MFEKCRFXQGZIDF-FQEVSTJZSA-N 410.466 5.313 0 50 HKAA CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 1770850 AUAAFWBQGUGCOQ-IBGZPJMESA-N 400.858 5.224 0 50 HKAA CCCOc1cccc(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)c1 2750630 RZHIDDVLGUBYDN-UHFFFAOYSA-N 413.470 5.382 0 50 HKAA CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C12CC3CC(CC(C3)C1)C2 4196075 YLSRYCBZPLBHNG-UHFFFAOYSA-N 413.949 5.343 0 50 HKAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1(C)C 4697955 LIVSHQOLAAGFHM-BQSLFTABSA-N 420.597 6.018 0 50 HKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(CCC(C)C)CC1 12038636 SWPSJDQHOPWWBF-XMMPIXPASA-N 414.565 5.169 0 50 HKAA O=C(N(c1ccccc1)c1ccccc1)n1c(Cc2ccccc2)nc2ccccc21 13658793 BGWKEUSTCBUOQZ-UHFFFAOYSA-N 403.485 6.434 0 50 HKAA C[C@H](NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2)c1ccccc1 112253134 NHDBOUACFMYXBR-OHJOVRQWSA-N 422.572 6.474 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 257356555 IZBSXDTURZCMRK-GBNKWLMISA-N 404.591 5.529 0 50 HKAA Cc1oc2c(ccc3oc(-c4ccccc4)c(CC(=O)O)c32)c(=O)c1-c1ccccc1 1857526455 HWVBAWYVQGGUOJ-UHFFFAOYSA-N 410.425 5.809 0 50 HKAA CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc(C)c1C 657141 IQMGZDDJGSZYNF-UHFFFAOYSA-N 407.491 5.418 0 50 HKAA aggregator O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(N2CCCCC2)cc1 1157790 VQKRMGMGOYYPRI-UHFFFAOYSA-N 413.732 5.655 0 50 HKAA Clc1ccc(OCc2nc(-c3ccc(Br)cc3)no2)c(Cl)c1 1179269 VKLZFLYNWYTXRU-UHFFFAOYSA-N 400.059 5.385 0 50 HKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)cc1 1770873 RGFOIHCISCPIHJ-UHFFFAOYSA-N 406.821 5.341 0 50 HKAA biogenic CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 2836463 JYLBSEVMKWUJRJ-UHFFFAOYSA-N 422.912 5.910 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3cccc(Cl)c3)cc2)c1 2978767 GGFZPZOFNBUEAP-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA COc1ccc(OCC(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 2981761 VQKQWHJFMDMLPY-UHFFFAOYSA-N 416.477 5.446 0 50 HKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 4794603 CPZXMYOGSDRNSZ-IBGZPJMESA-N 422.569 5.572 0 50 HKAA COc1cc(C)c(Cl)cc1S(=O)(=O)N(Cc1ccccc1)Cc1ccccc1 5051453 LMLJTKZHJSIDAD-UHFFFAOYSA-N 415.942 5.048 0 50 HKAA O=C(c1ccccc1)N(Cc1ccco1)C[C@@H](O)Cn1c2ccccc2c2ccccc21 8754311 AEIHZHDAQDEMKT-OAQYLSRUSA-N 424.500 5.091 0 50 HKAA CC(C)c1csc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)n1 11948381 VGBIFKBQILOEOS-UHFFFAOYSA-N 405.995 5.551 0 50 HKAA COc1ccc(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c(OC)c1C 12716425 KNRLSIAOAIQIFX-UHFFFAOYSA-N 406.526 5.355 0 50 HKAA Cc1cc(NCc2cccnc2)n2nc(C(F)(F)F)c(-c3ccccc3Cl)c2n1 21790524 SNUDBZZZZGZEBI-UHFFFAOYSA-N 417.822 5.384 0 50 HKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCN(c2cccc(Cl)c2)CC1 55211283 OIOLIAALUCFTOE-UHFFFAOYSA-N 402.325 5.279 0 50 HKAA CCCCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@H]1C)Nc1ccccc1-2 245226530 ARMZDRAAYLROFH-JBYIUTFZSA-N 424.614 6.334 0 50 HKAA COc1cccc(N2CCC(NCC[C@@H](c3ccc(F)cc3)c3ccco3)CC2)c1 824782212 VTMHTEQBISDWSJ-DEOSSOPVSA-N 408.517 5.208 0 50 HKAA Cc1ccc2c(c1)[C@@H](OC(=O)[C@H]1CCO[C@H]1c1cnn(-c3ccccc3F)c1)CCC2 1875343278 GZZQVNCQBWMSTI-IGKWTDBASA-N 420.484 5.018 0 50 HKAA C[C@H](OC(=O)Cc1cc2c(ccc3ccccc32)o1)c1nc(-c2cccc(F)c2)no1 2325851625 FHQYBGZJRRNADR-AWEZNQCLSA-N 416.408 5.622 0 50 HKAA COc1ccccc1N1CCN(c2ncnc3sc(C)c(-c4ccccc4)c23)CC1 628229 KHJGBZCWPJTIPV-UHFFFAOYSA-N 416.550 5.002 0 50 HKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1 1122654 RGRAJKWXNUNYRI-UHFFFAOYSA-N 411.299 5.004 0 50 HKAA CC[C@H](SCC(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc(C(C)=O)cc1 1138803 BRAVVWKPBZDJFC-QFIPXVFZSA-N 420.534 5.131 0 50 HKAA O=C(c1cc(-c2ccco2)nc2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1 1140233 BARKZZBVIZUDSV-UHFFFAOYSA-N 417.896 5.111 0 50 HKAA Cc1cc(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc(C)c1Cl 1205546 XNUHUSPEADICSP-UHFFFAOYSA-N 421.884 5.486 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc(C)c1Cl 1206423 UZSGHCKVFHZMGJ-UHFFFAOYSA-N 422.868 5.488 0 50 HKAA CCCSC(=O)Nc1ccc(Cc2ccc(NC(=O)SCCC)cc2)cc1 1590794 CUDYMQSQAMATES-UHFFFAOYSA-N 402.585 6.628 0 50 HKAA O=c1oc2cc(OCc3ccc(Cl)cc3Cl)c(Cl)cc2c2c1CCCC2 1808403 LWJQZJGGBCNRNX-UHFFFAOYSA-N 409.696 6.211 0 50 HKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc2c(Cl)cccc12 2591134 WSIRAIFZIDJRIG-UHFFFAOYSA-N 414.917 7.022 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2cccc3ccccc23)CC1 2770583 RDGDFLHSXIFILF-UHFFFAOYSA-N 420.512 5.105 0 50 HKAA Cc1ccc(-c2csc(NC(=O)CSc3ccc(Br)cc3)n2)cc1 2837142 BKRFSJOXWUJNPF-UHFFFAOYSA-N 419.369 5.612 0 50 HKAA O=C(OCc1c(F)cccc1Cl)c1cccc(-c2nnc(-c3ccccc3)o2)c1 2876693 PSPMXPXBXRCRAL-UHFFFAOYSA-N 408.816 5.553 0 50 HKAA COc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1Br 2882959 PTPDGLJLDBLTJR-UHFFFAOYSA-N 408.601 5.382 0 50 HKAA O=c1cc(-c2ccccc2)c2ccc(OCc3ccccc3Br)cc2o1 2995498 GGDLZPYYCRSSBC-UHFFFAOYSA-N 407.263 5.802 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 5758800 JQMQKOQOLPGBBE-ZNCJEFCDSA-N 402.663 6.648 0 50 HKAA biogenic,in-vitro O[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](c2ccccc2)[C@@]1(O)c1ccccc1 6618316 FTSXSXLOHBZBNZ-XFTNXAEASA-N 406.525 5.733 0 50 HKAA O=C(NC1CCCC1)c1ccc(OC2CCN(C3CCCCC3)CC2)c(Cl)c1 11773597 ANXUQOLQYQPOAI-UHFFFAOYSA-N 404.982 5.188 0 50 HKAA CC(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=N)S)cc1 13545793 VTMMVYNXENQRBB-GOSISDBHSA-N 402.361 5.588 0 50 HKAA O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1)c1ccco1 13895636 DKHKDSYUGRLMEC-UHFFFAOYSA-N 424.412 5.125 0 50 HKAA COc1ccc(OC)c(NC(=O)CC23C[C@@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)c1 16320099 QOLFUKCWFCMJSP-GBXBDOIYSA-N 405.538 5.571 0 50 HKAA CCCCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 16677518 XMAWLLROIWWEQN-UHFFFAOYSA-N 416.477 5.935 0 50 HKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cn(CC)nc1C 20233461 POAXZQZDPNLEBB-AREMUKBSSA-N 414.553 5.239 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20615393 JQHOAFWMJSDREC-UHFFFAOYSA-N 403.407 6.626 0 50 HKAA COc1ccc(-c2ccccc2)c(NS(=O)(=O)c2cc(O)c(Cl)cc2Cl)c1 98052689 LIZVMVYXZWADCK-UHFFFAOYSA-N 424.305 5.175 0 50 HKAA in-vitro Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(Cl)c2)cc1 100716623 BYSBDOAGQKDXSS-GMAHTHKFSA-N 409.316 6.544 0 50 HKAA O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1 143224049 LTSUMTMGJHPGFX-UHFFFAOYSA-N 405.803 5.639 0 50 HKAA CC(C)[Si](C(C)C)(C(C)C)n1cc(I)c2cccnc21 169794159 GIAAQPVLWIAXJP-UHFFFAOYSA-N 400.380 5.665 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1nccs1)c1csc(-c2cccc(Cl)c2)n1 170621215 HRPJVRIDBCIKJZ-KRWDZBQOSA-N 411.939 5.439 0 50 HKAA C[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@@](C)=O)c1ccccc1 225616732 ZCFIHLBNENIPHC-YMGMXPECSA-N 411.954 5.414 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(O)[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257358920 XHJMYRAEGCTDKQ-UHPBQFPBSA-N 404.679 6.584 0 50 HKAA CCc1ncc2c(n1)CN(C(=O)c1cc(-c3ccc(Cl)cc3)nc3ccccc13)C2 426360042 PGALBMYRQNUXRP-UHFFFAOYSA-N 414.896 5.064 0 50 HKAA CCCc1cc(=O)oc2c(C)c3oc(-c4ccc(OC)cc4)c(CC(=O)O)c3cc12 1848442749 HYLPEEZCVLAKQY-UHFFFAOYSA-N 406.434 5.103 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1nc(-c2cccc(Cl)c2)no1 2325852545 KPARXJLCPLNAMX-UHFFFAOYSA-N 418.836 5.575 0 50 HKAA COc1ccc(CN(CC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)C(C)=O)cc1 856820 RRHDZAPINIYECO-NOZRDPDXSA-N 409.570 5.423 0 50 HKAA biogenic CCOc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C)C3)cc1 972547 HEYASOHIAHKPBZ-AWEZNQCLSA-N 424.522 5.369 0 50 HKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1Cl 1157964 GWQADMDNXWPAOB-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA O=C(Nc1ccccc1Br)c1c(Cl)nc(Cl)c(Cl)c1Cl 2192128 XHCXMKNFAXMNJV-UHFFFAOYSA-N 414.901 5.710 0 50 HKAA O=C1c2ccccc2-c2c1c1c(c3ccccc23)ON(c2ccc(F)c(Cl)c2)C1 2546339 ZGQBEXOEMDOGNJ-UHFFFAOYSA-N 401.824 6.158 0 50 HKAA CC(C)c1ccc(C(=O)c2cccs2)c(SCCCCCCCCN(C)C)n1 3803304 HAGHKJDWBDSFKC-UHFFFAOYSA-N 418.672 6.492 0 50 HKAA in-vivo CSc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)cc1 11843681 FOQQTCAYCZAHAV-UHFFFAOYSA-N 420.582 5.003 0 50 HKAA O=C(c1cccc(Oc2ccccc2)c1)N1CCN(Cc2cccc(Cl)c2)CC1 17087578 ZABJSZKLVCBILT-UHFFFAOYSA-N 406.913 5.090 0 50 HKAA Cc1cc2c(s1)Nc1ccccc1N=C2N1C(C)(C)C(C)(C)NC(C)(C)C1(C)C 86032400 APMOJUYPQQYEQB-UHFFFAOYSA-N 410.631 6.211 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4ccccc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100740479 ZDSMBFCZENIMEJ-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA COc1cccc2cc([C@@H]3CC(c4ccc(Cl)cc4)=NN3C(C)=O)c(Cl)nc12 170612543 XUSOGMSPDFQJJM-SFHVURJKSA-N 414.292 5.248 0 50 HKAA COc1cccc(C2=NN(C(=O)c3ccccc3F)[C@H](c3cccc(Cl)c3)C2)c1 170620238 UQOPTDZTEAYCLN-QFIPXVFZSA-N 408.860 5.479 0 50 HKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)C1CCCCC1 263639705 FERHHYXFQBEZNB-UHFFFAOYSA-N 421.850 6.192 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@@H]1c1c(-c2ccc(Cl)cc2Cl)n(C)c2ccccc12 334163077 KZOUUHXRIDQGLZ-JLTOFOAXSA-N 415.364 6.614 0 50 HKAA CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)CN2CCC(CCC(F)(F)F)CC2)cc1 1875320292 OGBQZNGLJOWPFA-NRFANRHFSA-N 424.551 5.702 0 50 HKAA CCC[C@H]1CN(c2cccc(C(F)(F)F)c2)CCN1c1ccnc(C2CCC2)n1 1875361706 ZDZDZDHPHLIAQC-IBGZPJMESA-N 404.480 5.258 0 50 HKAA CC(C)Cn1cnc2c(NC(=O)CCCOc3cccc(F)c3)nc3ccccc3c21 2325824594 IJEFNYJBAPFWNL-UHFFFAOYSA-N 420.488 5.177 0 50 HKAA CCCCn1ncc(-c2nc(C3CC3)nn2-c2ccc(Br)cc2)c1CC 2325840079 OEXYGQGLTAUKPB-UHFFFAOYSA-N 414.351 5.133 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)c(C(=O)c2ccccc2)c2c3ccccc3ccn12 1095014 BJZWKRDPMRJXQR-UHFFFAOYSA-N 419.480 6.167 0 50 HKAA Cc1ccccc1C(=O)NC[C@@]1(C)C[C@H](NC(=O)c2ccccc2C)CC(C)(C)C1 1113119 CPRANGJWOZIDSZ-IBVKSMDESA-N 406.570 5.048 0 50 HKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cc3ccccc3oc2=O)c2ccccc2)cc1C 1118604 ZQZHJDVABPUGSY-XMMPIXPASA-N 412.441 5.191 0 50 HKAA CCOc1cc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc(OCC)c1OCC 1164622 IMYNFILJAIKXKR-UHFFFAOYSA-N 412.530 5.125 0 50 HKAA CCOc1cc(OCC)cc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c1 1206761 FEGJEJAYIKBKDJ-UHFFFAOYSA-N 418.493 5.297 0 50 HKAA Cc1cccc2c(C(=O)Oc3cccc4ccccc34)cc(-c3ccc(Cl)cc3)nc12 2079371 CRPVCRYBXHBAQX-UHFFFAOYSA-N 423.899 7.236 0 50 HKAA Cc1ccc(C)c(-n2c(SCC(=O)NC3CCCCC3)nnc2-c2ccccc2)c1 2507715 MZVUGGPGKZEWJI-UHFFFAOYSA-N 420.582 5.092 0 50 HKAA C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)O 2774614 MPQATARIQCNXHG-KRWDZBQOSA-N 400.503 5.772 0 50 HKAA NC(=O)c1c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)sc2c1CCCCC2 2882007 FLMTXEKUAPMYQB-UHFFFAOYSA-N 414.914 5.282 0 50 HKAA COc1ccc(CN(C)Cc2nc(-c3ccc(SC)cc3)oc2C)c2cccnc12 12746761 QRJOAMDLPAMFLB-UHFFFAOYSA-N 419.550 5.561 0 50 HKAA O=C(O)c1[nH]c2ccccc2c1C(c1cccs1)c1c(C(=O)O)[nH]c2ccccc12 15017000 POKTZBYJJQYRMA-UHFFFAOYSA-N 416.458 5.287 0 50 HKAA O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@H]1CCCC[C@H]1C(=O)O 17087379 KOVJHBITWRXZFU-ZWKOTPCHSA-N 406.507 5.307 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 19800801 PDUWKRPKTNKGEZ-PZJWPPBQSA-N 424.273 5.226 0 50 HKAA CC[C@H](C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1 20617691 QUQMDLKJSWHXIY-GOSISDBHSA-N 417.296 5.032 0 50 HKAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(F)cc1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101360525 VXKOXQSDVLPQFM-JPMIEVGJSA-N 421.471 5.249 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253598140 DASOUCLGLBPXLC-RMPCRZDVSA-N 414.718 8.025 0 50 HKAA C[C@@H]1CCCN(C(=O)C2CC3(C2)CC2(CCC2)C3)[C@H]1CNc1nccc(C(C)(C)C)n1 1875337110 TYDYACUBCBORBM-QUCCMNQESA-N 424.633 5.174 0 50 HKAA C[C@@H]1CC(C)(C)N(C(=O)c2cccs2)c2ccc(OC(=O)c3cccs3)cc21 718947 SMGQCDJQWXTTTO-CQSZACIVSA-N 411.548 5.961 0 50 HKAA CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 756230 BMKSKIMVOXCSIJ-UHFFFAOYSA-N 408.548 5.635 0 50 HKAA COc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)[nH]c2-c2ccc(OC)cc2)cc1 826722 VOBXHLGDOVDBAF-UHFFFAOYSA-N 400.434 5.126 0 50 HKAA CC(C)C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 1070581 IHYBTHIHARXBSJ-UHFFFAOYSA-N 408.310 5.271 0 50 HKAA O=C(Nc1cccc(O)c1)c1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1 1211029 UUXXRZBQEZAZOR-UHFFFAOYSA-N 401.249 5.204 0 50 HKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)cc1 1510810 POTYQDGMXSYQCY-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c1 2867686 DOFMJZLZADYDFO-UHFFFAOYSA-N 420.434 6.790 0 50 HKAA Clc1cc(Br)ccc1OCc1nc(-c2ccccc2Cl)no1 2878311 OEJATJZCVRUVLH-UHFFFAOYSA-N 400.059 5.385 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1 2936453 WOXDAQHNLLOKPJ-UHFFFAOYSA-N 402.450 5.632 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 2978537 FJIAWBUPBHNRBE-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c1 2980020 ODRMCNOSBRTKPH-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA CSc1c(CC(=O)Nc2ccccc2Cl)n(Cc2ccccc2)c2ccccc12 2983500 KJOPABAMNFAJIL-UHFFFAOYSA-N 420.965 6.246 0 50 HKAA CCOc1cc(CNCc2ccncc2)cc(Cl)c1OCc1ccc(F)cc1 4413591 IRGCAZURBPUPEF-UHFFFAOYSA-N 400.881 5.142 0 50 HKAA C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)NC1CCCCC1 6679204 PLJFAXLBTSUOKH-GOSISDBHSA-N 417.578 5.740 0 50 HKAA CC(C)=CCC[C@]1(C)C=Cc2c(cc(O)c3c2O[C@@H](c2ccc(O)cc2O)CC3=O)O1 13379907 MCDFUBPTGYOGCC-PXDATVDWSA-N 422.477 5.421 0 50 HKAA biogenic Cc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616423 OIEBJHBQHSYQEL-QPPBQGQZSA-N 402.881 5.401 0 50 HKAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@@H]2CCCN(Cc3ccsc3)C2)cc1 19866475 JIOMGUJBCBLIIG-JOCHJYFZSA-N 412.562 5.647 0 50 HKAA C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@H]2[C@@H](C)CCCC(C)(C)O 141357481 JWUBBDSIWDLEOM-QDBXEPLASA-N 400.647 6.734 0 50 HKAA O=C(NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1)c1ccc(Cl)cc1 253433512 XSKYFVLGPNVSBV-UHFFFAOYSA-N 409.276 5.361 0 50 HKAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254698992 DOSRQPWOVOSXQH-HZFAHJOYSA-N 424.966 5.036 0 50 HKAA O=C1C[C@@H](c2ccc(F)c(Cl)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415600 RMQPAJNIZZUOGG-KRWDZBQOSA-N 422.862 6.095 0 50 HKAA Cc1cc(C(=O)N2CC(C)(C)c3ccccc32)nn1-c1ccc(Cl)c(Cl)c1 2325776478 QHPBGZMQUGGSGV-UHFFFAOYSA-N 400.309 5.426 0 50 HKAA Cc1cocc1C(=O)N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl 2325825292 LGHJBEJKECRSTA-HXUWFJFHSA-N 402.277 5.349 0 50 HKAA O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21 538590 MUJBUUDUXGDXLW-UHFFFAOYSA-N 412.439 5.071 0 50 HKAA in-vitro Cc1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)c2cccnc12 958913 XTZNAAZFUSBFOQ-UHFFFAOYSA-N 407.473 5.097 0 50 HKAA O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1073337 YTLLHSUVBSTARU-UHFFFAOYSA-N 422.315 5.576 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1C[C@H](C(C)C)OC2 1127776 NFJIMADSWKSRMA-MRXNPFEDSA-N 418.584 5.139 0 50 HKAA CC(=O)c1ccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)cc1 1133951 QIDRWDXLGBFWPG-UHFFFAOYSA-N 401.871 5.136 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2nc3ccccc3s2)c(Br)c1 1144889 PZDQCKIJPZZJAP-UHFFFAOYSA-N 405.317 5.200 0 50 HKAA Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc(N(C)C)cc2)cc1C 1148359 WYGKXHIPKMZIEU-VWLOTQADSA-N 421.562 5.157 0 50 HKAA C[C@@H]1CCc2c(sc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c23)C1 1778453 JONGIJGGEOULEM-MRXNPFEDSA-N 401.535 6.139 0 50 HKAA COc1ccc(N2C(=O)/C(=C\Nc3c(C)cc(C)cc3C)c3ccccc3C2=O)cc1 2935209 SIOWMBNAKOMKQV-HAHDFKILSA-N 412.489 5.260 0 50 HKAA O=C(NCCCCCCCCNC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 4530965 ZYHXVRKLBWZDEL-UHFFFAOYSA-N 421.368 5.494 0 50 HKAA O=C(O/C(=C/c1nc2ccccc2n1-c1ccccc1)c1ccccc1)c1ccccc1 4955378 BQIDWYCGAMEFNF-LHLOQNFPSA-N 416.480 6.381 0 50 HKAA O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1 5736710 DRPKSOZBVYKXIS-PXLXIMEGSA-N 401.487 5.502 0 50 HKAA CC(=O)CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 11874332 JYHHKOUZSPCFKB-JOCHJYFZSA-N 414.427 5.030 0 50 HKAA O=C(NC[C@H]1Cc2cccc(-c3ccncc3)c2O1)C(c1ccccc1)c1ccccc1 12050411 BJZZNZSKWFQZQS-XMMPIXPASA-N 420.512 5.000 0 50 HKAA Cc1nc(-c2ccccc2)sc1C(=O)Nc1cccc(-c2cn3ccccc3n2)c1 13773639 JFOVZOHFIMVXNB-UHFFFAOYSA-N 410.502 5.686 0 50 HKAA O=C(C1CCCCC1)N(Cc1cccc(OCc2ccsc2)c1)C[C@@H]1CCCO1 14966856 YXFLIDCNSVBSTJ-QHCPKHFHSA-N 413.583 5.415 0 50 HKAA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)CC1 245189280 KYLIOTOFNDEVBC-HZCBDIJESA-N 408.582 7.549 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@@]12C 257348625 HKHHYUSFWJROEJ-RJVRFGKZSA-N 404.679 6.584 0 50 HKAA O=C(c1cc(O)c2ccoc2c1)N1CCCC[C@H]1Cc1cccc(Br)c1 1875362740 QSVNXXNZOUPEIA-KRWDZBQOSA-N 414.299 5.138 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@H]1[C@H](C(F)(F)F)[C@H]2CC[C@H]1O2 2325863389 HXYJPTKOHSVKCD-BRSBDYLESA-N 411.807 5.427 0 50 HKAA O=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1 649690 CWALGZCAEQVHND-HSZRJFAPSA-N 421.327 6.263 0 50 HKAA biogenic Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccccc4Cl)c3C)nc2c1 1070037 KNJVSTPFXCNKSV-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA O=C(Nc1ccc(F)c(Cl)c1)c1cccc(C(=O)Nc2ccc(F)c(Cl)c2)n1 1116192 KXDYEHJJVPHYIX-UHFFFAOYSA-N 422.218 5.171 0 50 HKAA COc1ccc(-c2cc(-c3ccccc3)nc(Oc3ccc(Cl)cc3)n2)cc1OC 1188248 BTJDPOUZPRRTNS-UHFFFAOYSA-N 418.880 6.274 0 50 HKAA Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl 1764612 RTNLUFLDZOAXIC-UHFFFAOYSA-N 403.734 8.067 0 50 HKAA in-vitro Cc1ccccc1N/C(=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])n1nnc2ccccc21 1860609 ACVLETOIFWZJNK-BMRADRMJSA-N 424.675 5.140 0 50 HKAA O=C(CSCc1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1 4825943 DPJFEUHVWGPLIO-UHFFFAOYSA-N 418.400 5.164 0 50 HKAA CC[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1 5984969 FUGVJZMSIUIRCH-HOTGVXAUSA-N 415.555 5.072 0 50 HKAA CC(C)c1csc(CN2CCC[C@@H](CNC(=O)c3cccc4ccccc34)C2)n1 12718044 KSRFHOQCQXMEIG-SFHVURJKSA-N 407.583 5.062 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c(C)c1 25582383 WMKWCSATMUZUNX-ISKFKSNPSA-N 423.343 6.853 0 50 HKAA Cc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 28064518 UJQJZJGNMVAMBH-OAQYLSRUSA-N 401.560 6.536 0 50 HKAA O=C(c1ccccc1)P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 86012919 OPZDFVSDLPAHRO-UHFFFAOYSA-N 406.550 7.246 0 50 HKAA O=C(c1ccc(Cn2ccnc2-c2ccc3cc(Cl)ccc3n2)cc1)N1CCCC1 1857686442 WZSFBGCALIFVDG-UHFFFAOYSA-N 416.912 5.036 0 50 HKAA 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 1857790228 WQLVFSAGQJTQCK-MMUVMXEBSA-N 414.630 5.714 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]2)cc1C 2325822753 MVCNXSPDRBKWDP-UHFFFAOYSA-N 409.917 5.031 0 50 HKAA Cc1oc(-c2ccc(F)cc2)nc1COC(=O)Cc1cc2c(ccc3ccccc32)o1 2325851617 DXYIWPGCVBWNQJ-UHFFFAOYSA-N 415.420 5.974 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1coc(-c2ccccc2F)n1 2325852543 KKNLBKSRKJFKLP-UHFFFAOYSA-N 401.393 5.666 0 50 HKAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2ccc(F)cc2)CC1 649542 COXWLPQEJKKUFH-UHFFFAOYSA-N 409.313 5.310 0 50 HKAA CCOc1ccc(N2C[C@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)cc1 808037 RXYRWLVKPPQDOE-HXUWFJFHSA-N 411.505 5.004 0 50 HKAA Cc1nc(N[C@@H](C)Cc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 1123440 BMFIKSXBIPTDIP-AWEZNQCLSA-N 418.566 5.442 0 50 HKAA Cc1cc(C)c(NC(=O)CSc2nnc(Cc3cccc4ccccc34)o2)c(C)c1 1141065 YAIUOOIYKSNKAT-UHFFFAOYSA-N 417.534 5.470 0 50 HKAA CCCCOc1ccc(C(=O)Nc2cc(C)c(I)cc2C)cc1 2855413 GPMAJDWROSHTJK-UHFFFAOYSA-N 423.294 5.339 0 50 HKAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 2864880 TYBXLQMEZDCMGB-UHFFFAOYSA-N 412.839 5.986 0 50 HKAA CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4ccccc4c3)=NN12 5092991 VFAWGBCDSAPHQM-VWLOTQADSA-N 411.549 5.585 0 50 HKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 8984538 QCIDOIDUBJUKQP-IFMALSPDSA-N 423.285 5.831 0 50 HKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2sccc2C)CC1 12431135 NFXXLECWWKQTBU-UHFFFAOYSA-N 414.615 5.076 0 50 HKAA Clc1ccc(COc2ccc(Br)cc2-c2nc3ccccc3[nH]2)cc1 13230286 YFSHAAADWQTEJI-UHFFFAOYSA-N 413.702 6.225 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccccc1)O2 13616689 BIGXTADTKUVWKZ-YLJYHZDGSA-N 411.324 5.753 0 50 HKAA Cc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2C)cc1 25783562 ZRFPJWMWNHCZAD-RPBOFIJWSA-N 406.489 5.108 0 50 HKAA CCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 25783642 WHHGDRWNLWDZGL-UIOOFZCWSA-N 420.516 5.362 0 50 HKAA Cc1noc(C)c1CCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 170622991 WOTHRNGEZFDIFU-UHFFFAOYSA-N 405.885 5.133 0 50 HKAA CCC[C@@H]1C[C@@H]1C(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 206294468 SHENSUBRLCOSDE-NQIIRXRSSA-N 424.516 5.231 0 50 HKAA COc1cccc(-c2c([C@@H]3CCC(=O)N3Cc3ccccc3)c3ccccc3n2C)c1 334163475 UGLARHODCBYSDN-DEOSSOPVSA-N 410.517 5.718 0 50 HKAA COc1ccc(-c2nn3c(CSC45CC6CC(CC(C6)C4)C5)nnc3s2)cc1 1772491164 KILXWZXJZROWJG-UHFFFAOYSA-N 412.584 5.063 0 50 HKAA Cc1cc(C)c(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)cc1Br 1875319377 ZRRRKBRGZQOOND-UHFFFAOYSA-N 403.725 5.104 0 50 HKAA Cc1cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c(C)n1Cc1ccco1 632136 MICZWVRBRDJMJO-UHFFFAOYSA-N 423.563 5.215 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 1068445 ODLNKBRATCHILT-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA Cc1ccc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1Cl 1073242 QEYUPJRHRIWEII-UHFFFAOYSA-N 408.910 5.534 0 50 HKAA Clc1ccc([C@@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 1129262 QUQFLWVPHSPLBU-XZOQPEGZSA-N 416.912 5.657 0 50 HKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Cl)cc1 1159031 MHZRFVOQFLYLJL-UHFFFAOYSA-N 405.837 5.578 0 50 HKAA CCOc1ccc(-n2c(SCc3ccccc3C)nnc2-c2cccnc2)cc1 1244991 DMMGAUKSJIZDJX-UHFFFAOYSA-N 402.523 5.329 0 50 HKAA CC(=O)Nc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 4183846 AALJKMOGOUGGFY-MHZLTWQESA-N 420.512 6.078 0 50 HKAA CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4Cl)c(C)nn23)cc1 7572463 IHQCHCYVCLOMBQ-UHFFFAOYSA-N 405.889 5.369 0 50 HKAA COc1cc(CN(Cc2ccccn2)C(=O)C2CC2)ccc1OC1CCCCCC1 14970859 LHFOOAIXMYZPLU-UHFFFAOYSA-N 408.542 5.131 0 50 HKAA Cc1csc([C@H](C)N(C)C(=O)c2cc(C(c3ccccc3)c3ccccc3)no2)n1 14997773 VTWKMMMBBXDTSJ-KRWDZBQOSA-N 417.534 5.453 0 50 HKAA O=C(C[C@H]1Sc2ccccc2N=C1O)Nc1cc(C(F)(F)F)ccc1Cl 17180063 WMUYKVUQEJHSPC-CQSZACIVSA-N 400.809 5.450 0 50 HKAA COc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 20605908 DDQDHPCXBJGFJR-QPPBQGQZSA-N 418.880 5.101 0 50 HKAA CCn1ncc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1C 20615205 ASSIYGGSMRULLM-UHFFFAOYSA-N 415.875 5.571 0 50 HKAA CC(C)c1ccc(C(=O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 220964912 UZBSCHBBALXWDE-UHFFFAOYSA-N 412.577 5.400 0 50 HKAA COC(=O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Br)cc2)c1 328579032 JREIGSSANHDXDR-UHFFFAOYSA-N 402.675 5.618 0 50 HKAA O=C(/C=C/c1cccc(-c2ccc(Cl)cc2)c1)N1CC[C@@H](OCc2ccncc2)C1 1875307752 UIISGHUQVGKWME-QMASLXIKSA-N 418.924 5.233 0 50 HKAA CCCCn1ncc(N[C@@H](CCC)c2ccc(Oc3ccccc3)cc2)c1C(C)C 2325822383 UFSDICWVYRKYKO-DEOSSOPVSA-N 405.586 7.552 0 50 HKAA C[C@@H](C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cn(C)c2ccccc12 2325842979 OHWJRHUIONXESH-LJQANCHMSA-N 420.516 5.773 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(Cl)cc1 625734 KWOLRCBBRJCMQA-UHFFFAOYSA-N 405.910 5.563 0 50 HKAA COc1ccc(Oc2coc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc1 945042 GTFYVERHJDSZPR-UHFFFAOYSA-N 422.820 5.467 0 50 HKAA biogenic COc1cccc(C(=O)Nc2cccc(O[C@H](C)C(=O)c3cccc(Cl)c3)c2)c1 993007 YXRBBJGYVCVLGL-OAHLLOKOSA-N 409.869 5.251 0 50 HKAA CSc1nc(SCC(=O)Nc2cccc(C)c2)c2c3c(sc2n1)CCCC3 1075903 TYIUDPUQYIANDD-UHFFFAOYSA-N 415.609 5.331 0 50 HKAA COc1cc2c(-c3ccccc3C)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 1211179 FMZJWWJLURPWDP-UHFFFAOYSA-N 409.489 5.875 0 50 HKAA CC(C)(C)C(=O)COC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2363907 ZPHKCSZEQNSPMO-UHFFFAOYSA-N 424.500 5.736 0 50 HKAA O=C(N[C@@H](Nc1ccccc1C(F)(F)F)C(Cl)(Cl)Cl)c1ccccc1 2672871 RZVCXKRUXQJVOM-CQSZACIVSA-N 411.638 5.244 0 50 HKAA COc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccco1 4504470 BKZXHXJMMLRDKL-UHFFFAOYSA-N 408.498 5.086 0 50 HKAA CC(C)COc1ccc(C(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)cc1 4810185 MIOWVDWHGFYCFP-UHFFFAOYSA-N 413.473 5.747 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 5758801 SJZZRXMQSAXCFD-ZCBMJONGSA-N 418.662 5.763 0 50 HKAA biogenic,in-vitro CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 6048331 WBKAIRMTZFADDV-NVQXNPDNSA-N 414.505 5.645 0 50 HKAA Cc1cc(NC(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c23)no1 13641184 MZRBKPYFCKFWEI-UHFFFAOYSA-N 402.435 5.167 0 50 HKAA CC(C)(c1ccc(O)cc1)c1ccc(C(C)(c2ccc(O)cc2)c2ccc(O)cc2)cc1 32292067 WXYSZTISEJBRHW-UHFFFAOYSA-N 424.540 6.484 0 50 HKAA in-vitro 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@]12C 257506230 OSENKJZWYQXHBN-AKBOQUKDSA-N 400.647 6.520 0 50 HKAA CC[C@H](/C=C/[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 1848443784 JZVFJDZBLUFKCA-RECPFDFESA-N 412.702 7.801 0 50 HKAA O=C(NCC[C@@H]1CCc2ccccc21)c1ccccc1C(=O)c1ccc(F)c(F)c1 2325864610 UADVYWYBZFNTSM-KRWDZBQOSA-N 405.444 5.046 0 50 HKAA Cc1ccccc1NC(=O)[C@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 754708 FABSSSBWENSETE-BJKOFHAPSA-N 410.517 5.881 0 50 HKAA Cc1scc(C(=O)Nc2c(F)cc(F)cc2Br)c1-c1ccccc1 1052189 CJDAVIULRDXEIF-UHFFFAOYSA-N 408.267 6.017 0 50 HKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1059019 ANTUFIRZJYGMAO-UHFFFAOYSA-N 402.494 5.497 0 50 HKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 1933501 WZKJJPDUHSGTOJ-UHFFFAOYSA-N 404.535 5.694 0 50 HKAA Cc1ccc(C(=O)Oc2ccccc2-c2ccccc2OC(=O)c2ccc(C)cc2)cc1 2595320 ABVNALMZKODMTQ-UHFFFAOYSA-N 422.480 6.409 0 50 HKAA CCc1c(C)sc(NC(=O)c2ccc(Cl)c(Cl)c2)c1C(=O)OC(C)C 2767022 GXFWYWDQIKTUCZ-UHFFFAOYSA-N 400.327 5.743 0 50 HKAA O=C(Nc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1)c1ccccc1F 2846517 MTYHUSICXQRHBM-UHFFFAOYSA-N 402.469 5.529 0 50 HKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 5059802 ZLNFWMOTYBDNLO-UHFFFAOYSA-N 402.233 5.317 0 50 HKAA COc1ccc(-c2nc(CN(Cc3ccccc3)CC3CC3)c(C)o2)c(OC)c1C 12076003 HFKVQXUGSVPOEV-UHFFFAOYSA-N 406.526 5.388 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccc(C(C)=O)cc4)CC3)ccc21 23115106 IEBKVOAOXNRTGU-UHFFFAOYSA-N 411.549 5.339 0 50 HKAA CCOc1ccc(CNc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55535534 LSQRYZDRBPWXTJ-UHFFFAOYSA-N 401.554 5.020 0 50 HKAA FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21 141227480 DKSYLEFLMUQPDJ-UHFFFAOYSA-N 406.995 5.174 0 50 HKAA in-vitro CC(C)(C)c1ccc(C(=O)N[C@@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1 169759520 ZLQKKJLGZQGPOJ-HXUWFJFHSA-N 422.960 5.036 0 50 HKAA COc1ccc([Si](Cc2ccccc2)(Cc2ccccc2)Cc2ccccc2)cc1 169816043 MESQQYBRLHXUCL-UHFFFAOYSA-N 408.617 5.697 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C 254698160 PRYIJAGAEJZDBO-CCZKWMCJSA-N 402.663 6.600 0 50 HKAA Cc1cccc(-c2cc(C(=O)N3CCC[C@H](C)C3)c3cc(Br)ccc3n2)c1 648109 OPBVYFPZZFLEKZ-INIZCTEOSA-N 423.354 5.845 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)cc1 680061 LJXFZUKQUVZCFF-FMIVXFBMSA-N 413.880 5.001 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCCC3)cc1 972541 MKSQOYWBZZUIGU-UHFFFAOYSA-N 410.564 5.892 0 50 HKAA c1ccc2c(OCc3nc4c5c6c(sc5ncn4n3)CCCCC6)cccc2c1 1000372 IHPOCHPLIMIFDH-UHFFFAOYSA-N 400.507 5.340 0 50 HKAA CCOc1ccc2nc(S[C@@H](CC)C(=O)N[C@H](C)c3ccccc3)sc2c1 1115679 QHVOYGFZBILMTF-KDOFPFPSSA-N 400.569 5.443 0 50 HKAA COc1ccc(C(=O)Nc2nc3ccccc3n2CCOc2ccc(Cl)cc2)cc1 1116674 GHSYHKSSAWXMRB-UHFFFAOYSA-N 421.884 5.030 0 50 HKAA O=C(CSCc1ccccc1Cl)Nc1ccccc1C(=O)NC1CCCCC1 1138467 AVGGZQHHQURWFT-UHFFFAOYSA-N 416.974 5.274 0 50 HKAA Cc1cc(OCC(=O)N(Cc2ccccc2)C(C)(C)C)cc(C)c1Br 1159286 JRMNZWBAZJPMJV-UHFFFAOYSA-N 404.348 5.272 0 50 HKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(Cl)c(Cl)c1 1168938 HHLWNRJAPPPRBQ-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 1215578 TUKYOMYPMIVGJG-UHFFFAOYSA-N 410.429 5.371 0 50 HKAA O=C(CSCc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 1215842 MRTCFUOQOQJRMX-UHFFFAOYSA-N 408.910 6.020 0 50 HKAA COC(=O)c1c(NC(=O)COc2ccc(C)c(C)c2)sc(C)c1-c1ccccc1 1979661 QOQLDFPFMYYKIT-UHFFFAOYSA-N 409.507 5.144 0 50 HKAA CCOc1ccc2c(c1)-c1c(sn(-c3cccc4ccccc34)c1=S)C(C)(C)N2 2092162 XICBFOGBJHDLMQ-UHFFFAOYSA-N 418.587 7.148 0 50 HKAA CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 2559460 KZJWDPNRJALLNS-JHXIUNCFSA-N 414.718 8.025 0 50 HKAA endogenous Cc1c(Cl)cccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2738974 PGNUGJHXFDIQSC-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA CC[C@H](C)c1ccccc1NC(=O)c1cc(I)ccc1Cl 2830885 BCVJMJZYTAGPJZ-NSHDSACASA-N 413.686 5.710 0 50 HKAA Cc1ccccc1C(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2 2889463 SYUPWBALJHLXFQ-UHFFFAOYSA-N 404.560 6.464 0 50 HKAA CC(=O)Nc1ccc(C2=N/C(=C/c3ccc(-c4ccc(C)c(Cl)c4)o3)C(=O)O2)cc1 2939749 OWQFWIVSQMQWQE-UDWIEESQSA-N 420.852 5.211 0 50 HKAA CCCC[C@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC 3876039 ILLOBGFGKYTZRO-SMIHKQSGSA-N 418.643 8.912 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 9271918 LGVJUMRTLAKDDB-UHFFFAOYSA-N 420.925 6.016 0 50 HKAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)Nc2cccc(C)c2C)CC1 11999562 KMCQQQYDDWSLES-UHFFFAOYSA-N 422.569 5.504 0 50 HKAA C[C@@H](Cc1cc(C(=O)NCc2csc(-c3cccs3)n2)on1)c1ccccc1 12042452 HBQAIUVYPZUOTF-AWEZNQCLSA-N 409.536 5.136 0 50 HKAA O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCCC[C@H]1c1cccnc1 12319532 IXAZZIYGNFZVJV-QHCPKHFHSA-N 411.505 5.375 0 50 HKAA CCCc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)C)cc3)n2C)cs1 17090112 AEHHEEYBDHEWPO-UHFFFAOYSA-N 414.600 5.350 0 50 HKAA CC(=O)Nc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)cc1 43125014 WZGGIBXBPNKAGJ-IBGZPJMESA-N 408.933 5.068 0 50 HKAA CN(Cc1cccnc1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 55385536 POAFEOCYQYLZDC-UHFFFAOYSA-N 408.505 5.372 0 50 HKAA Cc1cc([C@@H]2CCCN2Cc2cc3ccc(F)cc3nc2-c2cccc(Cl)c2)on1 72421258 CENKQUFNPDLTCK-QFIPXVFZSA-N 421.903 6.328 0 50 HKAA CCc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C1=O 245235106 HRJPWCOIITWIBB-IHBRBHLJSA-N 409.529 5.716 0 50 HKAA O=C1C[C@H](c2ccc3ncccc3c2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253403286 HBDSSHGTOJGOII-HXUWFJFHSA-N 419.436 5.449 0 50 HKAA biogenic CC(C)c1ccc(NC(=S)Nc2cccc(OC(F)F)c2)c(Br)c1 263623849 LFHSKMXXMDACPH-UHFFFAOYSA-N 415.303 5.983 0 50 HKAA NC(=O)c1ccccc1Oc1ccc(NC(=O)CCc2ccc3ccccc3c2)cc1 467319660 LJCUPPGXYGYOHI-UHFFFAOYSA-N 410.473 5.302 0 50 HKAA O=C1Nc2c(F)ccc(Br)c2/C1=C\c1ccc(-c2ccccc2F)s1 1875333757 KHFMMDIWLJGUMT-FMIVXFBMSA-N 418.262 5.949 0 50 HKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(CC)oc2cc1OC(=O)CC 630392 QQIKQFQFMCDRLW-UHFFFAOYSA-N 408.450 5.019 0 50 HKAA biogenic Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3cc(Br)ccc3n2)o1 1073978 OSVOYDWZEUJZOS-UHFFFAOYSA-N 411.255 5.089 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 1107241 LELOQGLIZSQUBV-UHFFFAOYSA-N 424.913 5.220 0 50 HKAA Cc1cc(C)cc(N2C[C@H](c3nc4ccccc4n3[C@@H](C)c3ccccc3)CC2=O)c1 1123774 HGJGMQKGOKBJJA-RBBKRZOGSA-N 409.533 5.783 0 50 HKAA COc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1ccco1 1217516 VFYKYZDKKSNMJA-UHFFFAOYSA-N 405.237 5.100 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 1891522 WVVYKINKTHYOPG-UHFFFAOYSA-N 421.924 5.886 0 50 HKAA FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2c1c(C1CC1)nn2-c1ccccc1 2740473 UJFYXJSRGFNOSE-UHFFFAOYSA-N 413.830 6.637 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)c1 2837994 DFLOJVZPTDREJB-UHFFFAOYSA-N 402.494 5.647 0 50 HKAA COc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)o2)cc1 2876780 BZLALDJFGBOWMZ-UHFFFAOYSA-N 419.506 5.011 0 50 HKAA O=C(NCCSc1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 2991367 GETFCIVNMIDNSV-UHFFFAOYSA-N 413.995 6.154 0 50 HKAA O=S(=O)(O)c1ccc(-c2cc(-c3ccccc3)c(O)c(-c3ccccc3)c2)cc1 3107070 AIGPPPSZNULWPQ-UHFFFAOYSA-N 402.471 5.640 0 50 HKAA CCCN(CCC)C(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4948874 BUCWRVZVEJDYRS-UHFFFAOYSA-N 402.607 5.975 0 50 HKAA biogenic Cc1cc(OCC(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc(C)c1Cl 5073304 OJWKFQJGSTUBER-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)C2CCCCC2)CC1 11821491 YJDRXEQQDCBYLB-UHFFFAOYSA-N 419.613 5.211 0 50 HKAA O=C(NCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl)c1ccccc1 12637483 XWKXABYDOKXVOD-UHFFFAOYSA-N 410.304 5.321 0 50 HKAA Cc1nc(NCc2cc(F)ccc2F)sc1-c1ccn(Cc2ccsc2)n1 14878699 RDZDUJJLZMFLMB-UHFFFAOYSA-N 402.495 5.315 0 50 HKAA Cc1nn(Cc2ccccc2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)c12 20615168 IZCIDVKXGYGRMA-UHFFFAOYSA-N 407.508 6.193 0 50 HKAA COc1ccccc1-c1csc([C@H]2CCCN(C(=O)C[C@@H](C)c3ccncc3)C2)n1 225565675 CZNTXLGLWBYWAP-MJGOQNOKSA-N 421.566 5.114 0 50 HKAA O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(F)c(Cl)cc2c1Cl 232314160 NPWWHVFHPKAKJD-UHFFFAOYSA-N 408.640 5.306 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc2nccn2c1 238790040 ZBCDMTSPJQRWSB-UHFFFAOYSA-N 407.190 5.390 0 50 HKAA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 257350691 ZHNJOTFSBYQPKP-MEGQVDTRSA-N 418.706 7.238 0 50 HKAA CCC1(CC)CN(C(=O)C2=C(C)CC(C)(C)CC2)c2ccc(Br)cc21 2325817568 BLXGLLLPQWYOCP-UHFFFAOYSA-N 404.392 6.380 0 50 HKAA COc1cc(OC)c(NC(=O)N2c3ccccc3Sc3ccccc32)cc1Cl 1151137 RADBHPQZDSHMNI-UHFFFAOYSA-N 412.898 6.192 0 50 HKAA O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NCc1ccccc1 1295567 OZFWIKGJXBWLNH-UHFFFAOYSA-N 415.927 5.013 0 50 HKAA Cc1ccc2cccc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)c2n1 1801823 STZICRGBLZXRCN-UHFFFAOYSA-N 403.894 6.661 0 50 HKAA aggregator Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccc(CC(C)C)cc1 2738264 FDVQCEMKYHQHSX-ROUUACIJSA-N 400.544 5.147 0 50 HKAA c1ccc(-c2nnc(SC[C@@H]3COc4ccccc4O3)nc2-c2ccccc2)cc1 2847354 YILLSXMVCAWSFV-IBGZPJMESA-N 413.502 5.138 0 50 HKAA O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1 4010513 MDTNAUJUNYWLRJ-UHFFFAOYSA-N 408.436 5.091 0 50 HKAA COc1ccc(CCN2C(=O)O[C@@]3(C)CC(C)(C)c4ccccc4[C@@]23C)cc1OC 4727316 NYUGTFPAJBIDBX-LOSJGSFVSA-N 409.526 5.054 0 50 HKAA Cc1ccc(C2=N/C(=C\c3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1 5003761 IILRLCJUCHUKDS-KQWNVCNZSA-N 405.457 5.192 0 50 HKAA O[C@H](c1ccc(-c2ccccc2)cc1)[C@H](Oc1ccccc1)n1nnc2ccccc21 5491110 JRAUCXXRLYFHFF-FTJBHMTQSA-N 407.473 5.410 0 50 HKAA O=C(Nc1ccnn1C1CCN(Cc2ccc(-c3ccco3)cc2)CC1)C1CCCC1 11817077 ZFCKSASYXIEKGE-UHFFFAOYSA-N 418.541 5.109 0 50 HKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(Cc1cccc(F)c1)CC2 12196982 DBAIOLJUIWOJHS-XMMPIXPASA-N 420.572 5.056 0 50 HKAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1nc3ccccc3s1)C2 14962849 FXQNRGZBSQYZGJ-UHFFFAOYSA-N 422.937 5.717 0 50 HKAA Cc1cccc(O[C@H](C)c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1 17087855 RENBJCRGALTCFN-CYBMUJFWSA-N 408.354 5.863 0 50 HKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)c1 20603695 PPYBFPAXGKJXKW-UHFFFAOYSA-N 409.392 5.040 0 50 HKAA CC(C)(C)OC(=O)NC[C@@H](Cc1ccc(Br)cc1)c1ccc(Cl)cc1 35287590 MWYMXOVWDWBALF-MRXNPFEDSA-N 424.766 5.954 0 50 HKAA in-vitro C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O 78938545 RXMHNAKZMGJANZ-BMOLSTJGSA-N 418.662 5.332 0 50 HKAA in-vitro Fc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100720565 IHYQKMQDWLIEQQ-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA CCN1CCC(N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1 222295525 UCCBQATWAYPVPI-OSDHMMTFSA-N 401.038 5.640 0 50 HKAA O=C(CCCc1nc2ccccc2s1)O[C@@H](c1nc2ccccc2o1)C(F)(F)F 225491347 OYMITFIYAPRCLI-SFHVURJKSA-N 420.412 5.607 0 50 HKAA C[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C[C@H]1OC(=O)c1ccccc1 245227389 FODHMRRHZAVFBM-LMLORSDWSA-N 408.582 6.070 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc4c(c3)OCO4)C[C@H]12 247943034 JFDHIMAJTWDPBB-YVXPVPDCSA-N 418.533 5.334 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1ccnc(-c2ncc(C(F)(F)F)cc2Cl)n1 263639739 GUKQPXAXKVNPBP-UHFFFAOYSA-N 413.186 5.117 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875319113 ZDPBEIMSGFQBII-MRXNPFEDSA-N 401.894 5.802 0 50 HKAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1cccc(F)c1)OCCO3 1875341014 CHMIXETVFZMUMP-HNNXBMFYSA-N 412.530 5.182 0 50 HKAA CCCCCOc1ccc2cc(C(=O)NC[C@@H](c3ccccc3)C(F)(F)F)[nH]c2c1 1875380795 ADHFTIKYRAIITD-IBGZPJMESA-N 418.459 5.813 0 50 HKAA Cn1cc(CNc2ccc(-c3cc(C(F)(F)F)n[nH]3)cc2)c(-c2cccs2)n1 2325862323 PZXNZYFWTKQNBZ-UHFFFAOYSA-N 403.433 5.170 0 50 HKAA Brc1ccc(Nc2nc(-c3ccccn3)cs2)c(Br)c1 841147 PWDJTVYTFIFLNO-UHFFFAOYSA-N 411.122 5.474 0 50 HKAA COC(=O)c1cc(Br)ccc1NC(=O)c1ccc(-c2ccccc2)cc1 942057 NWTQYYPBUXWHOO-UHFFFAOYSA-N 410.267 5.155 0 50 HKAA O=C(CSc1ccc(Nc2ccc(Cl)cc2)nn1)Nc1ccc(Cl)cc1 1088515 QDDPWYACNMDZIM-UHFFFAOYSA-N 405.310 5.258 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1cccc(C(F)(F)F)c1)c1ccco1 1142383 XKAMTZOAUYNSKT-UHFFFAOYSA-N 408.763 5.456 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1cccnc1)c1ccc(Cl)cc1Cl 1142423 JUPFHPWDAMHYHX-UHFFFAOYSA-N 420.683 5.546 0 50 HKAA Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1 2387311 GUCYFKSBFREPBC-UHFFFAOYSA-N 418.473 6.206 0 50 HKAA COc1ccc2nc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)sc2c1 2411385 AWTAMWZACOFSMJ-UHFFFAOYSA-N 409.319 6.079 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(Cl)cc1Cl 2831584 HUONLAKYZCFEDK-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA O=C(Nc1ccccc1Br)c1cccc(OCc2ccccc2Cl)c1 2886447 DGTUSOCHVKNJGA-UHFFFAOYSA-N 416.702 5.934 0 50 HKAA Cc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 2969079 YXAUOTOKUNHNOB-UHFFFAOYSA-N 403.865 5.603 0 50 HKAA CC(=O)Nc1cccc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1 3194884 VMDUCZLDGNBHED-UHFFFAOYSA-N 416.587 5.816 0 50 HKAA CC(C)OP(=O)(CC(=O)N(Cc1ccccc1)Cc1ccccc1)OC(C)C 4800451 OLLFXTHVLRSAQH-UHFFFAOYSA-N 403.459 5.259 0 50 HKAA COc1ccc(-c2nc(-c3cc(OC)c(O)c(OC)c3)[nH]c2-c2ccccc2)cc1 5578642 CNEAZWUKFXBZTM-UHFFFAOYSA-N 402.450 5.142 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(-c5ccccc5)o4)cc3n2)cc1 5814858 UTOYNDFMCIJQJN-UHFFFAOYSA-N 408.461 5.550 0 50 HKAA Cc1c(C)n(Cc2ccccc2)c2ccc(-c3nnc(S)n3C[C@H]3CCCO3)cc12 6275659 FTQZMFBDEDGFTI-HXUWFJFHSA-N 418.566 5.033 0 50 HKAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)c1 12279331 PKGNJTSYKCCHPW-UHFFFAOYSA-N 408.502 5.123 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(C2CCSCC2)C1 12707882 WLVBHGAUJGNNRA-HXUWFJFHSA-N 419.594 5.381 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2s1 18222874 JTTOGEWDANYMGW-UHFFFAOYSA-N 420.946 6.609 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccc(C)c1)CC2 19732490 JOAKKMXONBWQMG-VWLOTQADSA-N 407.941 5.813 0 50 HKAA Clc1ccc(CN2CCC(Sc3ccc4ccccc4n3)CC2)c(Cl)c1 39010823 VWNBOONFKJYZEB-UHFFFAOYSA-N 403.378 6.298 0 50 HKAA CCCC[C@H](CC)COC(=O)c1ccc(O)cc1C(=O)OC[C@H](CC)CCCC 222982648 VEVSWAORWXDMCH-RBUKOAKNSA-N 406.563 6.139 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](C3CCCCC3)C2=C1O 888088978 AMKLEMMFOQFWEC-JOCHJYFZSA-N 405.542 5.679 0 50 HKAA CC(C)c1ccc([C@H](C)n2nc(-c3cscn3)nc2-c2ccn(C(C)C)n2)cc1 1875349186 PQYSCWNCMQLSMU-INIZCTEOSA-N 406.559 5.579 0 50 HKAA Cc1ccc(-c2cc(C(=O)n3nc(C)cc3C)c3cc(Br)ccc3n2)cc1 689021 BMTJLDFCIGRXPV-UHFFFAOYSA-N 420.310 5.475 0 50 HKAA O=C(Nc1ccc(I)cc1Cl)c1cccc2ccccc12 1217504 SHRPIHJJHNLIMM-UHFFFAOYSA-N 407.638 5.350 0 50 HKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 1425128 QKFDPHLZIONZRU-LJQANCHMSA-N 408.542 5.039 0 50 HKAA O=C(CCCCCN1C(=O)c2ccccc2C1=O)Oc1ccc(-c2ccccc2)cc1 1747180 SRWPGGPRCQEAAQ-UHFFFAOYSA-N 413.473 5.116 0 50 HKAA Cc1cccc(C(=O)N[C@@H](Nc2cccc3ccccc23)C(Cl)(Cl)Cl)c1 2066237 SDYVIRNDGBRDAU-LJQANCHMSA-N 407.728 5.686 0 50 HKAA Cc1cccc2c(C(=O)OCC(=O)c3ccc(Cl)cc3)cc(-c3ccccc3)nc12 2079506 WVSMGIMCFWAADZ-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)Cc1c(Cl)cccc1Cl 2105398 ZAAXYWOSHWJCML-UHFFFAOYSA-N 400.327 5.536 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 2267095 OEEQQHCEKJFCMD-RXFWQSSRSA-N 422.528 6.197 0 50 HKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1sc2cc(Cl)ccc2c1Cl 2411130 RHEPGTALVCXEPN-UHFFFAOYSA-N 413.329 6.446 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 2857079 ZJKKSWKDXRYNRP-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC)c3ccccc13)Nc1ccccc1-2 2978119 IHFMKDKOWHXLSM-OAQYLSRUSA-N 416.506 5.316 0 50 HKAA O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc2ccccc2c1 6181570 BENYGQIDZPTZKT-UHFFFAOYSA-N 405.504 5.017 0 50 HKAA COc1cccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc4ccccc4s3)C2)c1 12589856 LUGCXRCMIUFTPD-IBGZPJMESA-N 422.594 5.219 0 50 HKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)Nc1ccccc1Cl 13329375 VYPBJDXDMNQYDC-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Cc1c([C@@H](C)NCc2cn(C)nc2-c2ccccc2)cnn1-c1cccc2ccccc12 15064319 LFIJYJNRIYBDKS-LJQANCHMSA-N 421.548 5.585 0 50 HKAA Cc1ccc(C)c(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccccc4)nc32)c1 20604214 IPUCCVZBXKZVQJ-UHFFFAOYSA-N 409.461 5.665 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25572723 YIIGYUNCCICRRB-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA CC1(C)c2ccccc2-c2ccc(Nc3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21 82048518 LCSMGMWMTSWXDD-UHFFFAOYSA-N 401.553 8.043 0 50 HKAA O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC[C@@H]1c1nccs1 827939469 CUUJSXSWFHUHLK-LJQANCHMSA-N 416.506 5.228 0 50 HKAA CN(C(=O)NCc1cccc(Cl)c1)[C@@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875305851 KJSVLQRHJWHDGU-RTBURBONSA-N 410.867 5.837 0 50 HKAA CCCCC1CCC(C(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)CC1 2325817786 WTBQQEGHQVHWBE-VIPHBRKUSA-N 401.594 6.397 0 50 HKAA CCN(Cc1cccc(-c2ccncc2)c1)C(=O)NCc1n[nH]c2ccc(Cl)cc12 2325839939 JVEDHAUSWXQEIX-UHFFFAOYSA-N 419.916 5.010 0 50 HKAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 656433 YZRVOBODOUKZBP-MOPGFXCFSA-N 406.507 5.307 0 50 HKAA Cc1cccc(C(=O)NCCc2nc3ccccc3n2Cc2ccccc2Cl)c1 1115203 RAJCAFFUOKMIGP-UHFFFAOYSA-N 403.913 5.019 0 50 HKAA aggregator O=S(=O)(Nc1ccccc1)c1ccc(Oc2ccc(Br)cc2)cc1 1122199 YFRODVHLOLDLNU-UHFFFAOYSA-N 404.285 5.042 0 50 HKAA Clc1cc2c(cc1[C@H]1Oc3ccccc3[C@@H]3CC(c4cccs4)=NN31)OCO2 1141329 NHSMQRNRPUSFLX-HRAATJIYSA-N 410.882 5.373 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1ncc(Cc2ccc(F)cc2)s1 1152993 UAOFSXXMSIRXMS-UHFFFAOYSA-N 415.540 5.214 0 50 HKAA CCC(=O)c1ccc(OC(=O)COc2ccc3ccccc3c2Br)cc1 2841095 AUFZSNACVXRCAM-UHFFFAOYSA-N 413.267 5.179 0 50 HKAA CCSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2913079 SNPUOGHHLAVZIG-MRXNPFEDSA-N 405.310 5.461 0 50 HKAA Cc1ccc(SCC(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 2989928 RHYQSVAWATXEOU-UHFFFAOYSA-N 400.396 5.444 0 50 HKAA CC(=O)N(C(C)=O)c1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 4071214 SHNDKPOQDINIBK-UHFFFAOYSA-N 419.524 5.969 0 50 HKAA O=C(c1cncs1)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 12152993 NFTCPXLWVNJSGJ-IBGZPJMESA-N 419.550 5.116 0 50 HKAA Cc1ccc([C@@H](C)CCN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)o1 12373648 ZOODRKMORJSIRF-NRFANRHFSA-N 409.618 5.633 0 50 HKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)C1CCCCC1 14988752 XAXABKQOFGGEBN-UHFFFAOYSA-N 409.505 5.142 0 50 HKAA COc1ccc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 19147375 VXSKABYVBLTTMR-QGZVFWFLSA-N 411.933 5.127 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 19800802 PDUWKRPKTNKGEZ-TZIWHRDSSA-N 424.273 5.226 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(F)cc4)nc32)cc1 20602983 JSRXZAAULTXFHM-UHFFFAOYSA-N 409.411 6.050 0 50 HKAA COC1=CC2=CC(=O)[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CC1 36371714 GVCDWLNEOQUVPM-FECDWFOSSA-N 412.658 7.347 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1nc2ccccc2o1 169963004 RXRSGOBSSXLBES-UHFFFAOYSA-N 408.174 5.884 0 50 HKAA Cc1sc(CCNC(=O)c2cc(F)cc(C(F)(F)F)c2)nc1-c1ccccc1 1875316453 SHKNQNSTPPXYIX-UHFFFAOYSA-N 408.420 5.249 0 50 HKAA O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)c1cccc(Cl)c1 1875336964 LUZOTWUPXCLDCX-UHFFFAOYSA-N 406.957 6.434 0 50 HKAA O=C(c1ccc(CN2CCCCC2)s1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822907 VTBXXFDSVWAWCJ-UHFFFAOYSA-N 418.990 5.071 0 50 HKAA CCC(=O)Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1 1154728 NEKSLLKVSCSADI-UHFFFAOYSA-N 413.271 5.310 0 50 HKAA COc1cc(Cl)c(C)cc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 1159614 JZMXCTOMXIADSH-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA CCCOc1ccc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1 3002447 BBNPWMJESXBYBV-UHFFFAOYSA-N 420.896 6.498 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)c1 6248501 GSYJLKIGIRYEBM-JTHBVZDNSA-N 408.860 5.730 0 50 HKAA CCOc1cc(CN[C@H]2CCCc3c2cnn3-c2cc(C)cc(C)c2)ccc1OC 12025475 NIYSBEXFQZOVLJ-QFIPXVFZSA-N 405.542 5.064 0 50 HKAA CSCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2C)o1 12387180 GGIWFWVNEODABZ-DEOSSOPVSA-N 416.546 5.720 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)c(C)n1 20615164 IGWNZKJNKOSGLU-UHFFFAOYSA-N 413.447 5.812 0 50 HKAA Fc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25582449 DXQIZTGDUMNTFG-IFMALSPDSA-N 413.279 6.375 0 50 HKAA O=C(NCc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169617958 HSJXOMZEPTVVQC-WQLLKYAWSA-N 409.533 5.308 0 50 HKAA CCCC[Sn](CCCC)(CCCC)COC1CCCCC1 169837633 JHNYLHHFMAGVAL-UHFFFAOYSA-N 403.239 6.724 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@@H](C)N(C)N=O)CC[C@H]32)C1 257347663 OSEUSDPKNGVSLT-YHJFWODHSA-N 404.595 5.579 0 50 HKAA Cc1ccc(-c2noc(-c3ccc(NC(=O)C4(c5ccccc5)CC4)cc3)n2)s1 1775965172 WLDSWYSTXJCYCF-UHFFFAOYSA-N 401.491 5.444 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N(C)C[C@H]3CC3(C)C)c12 1875317614 FWYNULGNAGNCKZ-OAHLLOKOSA-N 417.431 5.335 0 50 HKAA COc1ccc(-c2nnc(SCC(=O)C(C)(C)C)n2-c2ccc(Cl)cc2)cc1 633449 SEWDYELSRITAQU-UHFFFAOYSA-N 415.946 5.304 0 50 HKAA O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCc2ccccc21 826531 NJWOILOOALTRHT-UHFFFAOYSA-N 422.410 5.008 0 50 HKAA COc1cccc(C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)c1 938653 GQQRKPZNKNBRQK-UHFFFAOYSA-N 416.260 5.474 0 50 HKAA CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1180583 VRMIKZKPRWZRKN-UHFFFAOYSA-N 411.571 5.096 0 50 HKAA COc1ccc(-c2nc(NC(=O)c3ccccc3C)sc2-c2ccccc2)cc1 2825804 FWTPZJIKNHNHNZ-UHFFFAOYSA-N 400.503 6.046 0 50 HKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(-c2ccccc2)cc1 2842761 VBCLDMYOFIRRGT-UHFFFAOYSA-N 406.510 6.883 0 50 HKAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(-c2ccccc2)cc1 2852177 BKJBMBNNKHAVJM-UHFFFAOYSA-N 400.425 5.499 0 50 HKAA COc1cc(CN[C@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OC 5027720 NDPIVOZPGXOREI-BUBBNXEVSA-N 408.380 5.161 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1 12245798 LFQQJLXXFHTKAQ-FQEVSTJZSA-N 414.484 5.092 0 50 HKAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)CCC(F)(F)F)C3)c2)c1 12314928 QXUQQGBFRKNBLP-IBGZPJMESA-N 418.459 5.182 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CNCc2ccc(C)o2)cc1F 12578081 LDDDDJDGIVEPQN-UHFFFAOYSA-N 405.473 5.187 0 50 HKAA CCCc1ccc(-c2csc(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5=C(C)C)[C@H]4C3=O)n2)cc1 101708380 GGWYDROXNIJJJZ-ZCLUNYJNSA-N 406.551 5.244 0 50 HKAA COC(=O)c1[nH]c(C)cc1NC(=O)c1sc2cc(C(F)(F)F)ccc2c1Cl 170624942 PNTYLAIYGVGQRV-UHFFFAOYSA-N 416.808 5.249 0 50 HKAA FC(F)Oc1c(Br)cc(Br)cc1SC(F)(F)F 263624516 RFXDMBFNEAHTOS-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA Cc1ccc(F)cc1CNc1nc(-c2ccccc2)nc2nc(-c3ccccc3)oc12 334162823 SALNDWMJCWULTQ-UHFFFAOYSA-N 410.452 6.011 0 50 HKAA Brc1cccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1 1857794287 WEEIYQUSRPDUDD-UHFFFAOYSA-N 400.319 7.586 0 50 HKAA O=C(Cc1ccc2oc3ccccc3c2c1)OCc1csc(-c2ccncc2)n1 2325852671 OENCGDOPXAZJFE-UHFFFAOYSA-N 400.459 5.390 0 50 HKAA O=C(Nc1cc2c(c(C(=O)O)c1)Oc1ccccc1O2)c1cc2c(F)c(F)ccc2[nH]1 2325876285 PGJNXKMGAOJRDX-UHFFFAOYSA-N 422.343 5.295 0 50 HKAA COc1ccc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)cc1OC 673066 CNZLCBNXCUIETL-UHFFFAOYSA-N 403.434 5.281 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(C(C)(C)C)cc2)c1 724769 RBJWWDIZPGJOFG-UHFFFAOYSA-N 402.922 5.394 0 50 HKAA COc1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1Cl 861630 BODBNVLBEGYLRT-UHFFFAOYSA-N 406.663 5.623 0 50 HKAA COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 1108880 FKYSDTHYLIOBEY-UHFFFAOYSA-N 403.869 5.454 0 50 HKAA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCCC2)c1ccccc1F 1212413 PEGALLNAVIPBIK-UHFFFAOYSA-N 400.519 5.035 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)c1ccccc1OCc1ccc(Cl)cc1 3000505 IZCBGFLFXQMELK-UHFFFAOYSA-N 406.696 6.478 0 50 HKAA Nc1cccc(-c2nc3cc(-c4ccc5nc(-c6cccc(N)c6)[nH]c5c4)ccc3[nH]2)c1 6622482 QROWVLFOWUYBIG-UHFFFAOYSA-N 416.488 5.605 0 50 HKAA Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2c(F)cccc2Cl)no1 12314091 ZXWORROWIGBYGX-NRFANRHFSA-N 409.848 5.045 0 50 HKAA CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Br 14009096 UUWGAXRWSUALGK-WJDWOHSUSA-N 404.285 5.089 0 50 HKAA Cc1ccccc1-c1cc2c(c(OC[C@@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2 14964471 MXPOINPTOZSLQV-OAQYLSRUSA-N 419.521 5.065 0 50 HKAA Cc1cc(C)cc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19841001 RROPWBCZFYGVIE-UHFFFAOYSA-N 415.606 5.407 0 50 HKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cccnc3)n2)cc1 28707515 PRDFSARUFIZQFL-HXUWFJFHSA-N 418.547 5.631 0 50 HKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 71769565 BDHCRLNWAYVODZ-YMURRSSUSA-N 416.646 6.598 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)n[nH]2)c(C)c1 2325822916 WLGXNXICNYNYDR-UHFFFAOYSA-N 409.917 5.031 0 50 HKAA O[C@H](c1ccccc1)[C@H]1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1 2325870468 YSBBUWFKVVEYNU-WOJBJXKFSA-N 402.416 5.058 0 50 HKAA CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cccnc1 667692 WNKYXIYMZDESAK-UHFFFAOYSA-N 416.502 5.781 0 50 HKAA O=C(Nc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1)c1ccccc1 847739 TUNDEEVSAKNCSZ-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1cccc(C)c1 1146723 FPTHFXCGGVJVJH-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA O=C(Nc1cccc2ccccc12)c1ccc(NC(=O)c2ccccc2Cl)cc1 1216723 GOAAHKBMFZXSSE-UHFFFAOYSA-N 400.865 5.998 0 50 HKAA Cc1ccc(NC(Nc2ccc(C)cc2)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1 1883412 UIHNSHLQHJLDBD-UHFFFAOYSA-N 412.704 6.159 0 50 HKAA O=C(O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 2572451 JEEBFSSXASHKSF-RPWUZVMVSA-N 413.473 5.226 0 50 HKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1cc(Br)ccc1Cl 2841918 NFPHDSCYIDUVIT-UHFFFAOYSA-N 407.739 5.341 0 50 HKAA CCCCOc1ccc(-c2cc(=O)oc(-c3ccc(Br)cc3)n2)cc1 2843823 NBFBGOUWTLHZMH-UHFFFAOYSA-N 400.272 5.310 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 4598813 JNNGYPLJMPZUJO-UHFFFAOYSA-N 406.920 5.136 0 50 HKAA Fc1ccc(C2=NN(c3ccccc3F)[C@H](c3ccc(Cl)cc3Cl)C2)cc1 5073916 NUTAAXAGGBJZMO-NRFANRHFSA-N 403.259 6.627 0 50 HKAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(=O)C1c2ccccc2Oc2ccccc21 17088554 ZRTZWUHONCHQGS-JTHBVZDNSA-N 410.517 5.067 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cccc(Cl)c4)CC3)ccc21 19781859 QOXKOMSNSRONAG-UHFFFAOYSA-N 417.984 5.786 0 50 HKAA C[C@@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn1c23 33089096 ZYTMVDVENOLUFG-SNVBAGLBSA-N 406.791 5.043 0 50 HKAA Cc1cc(Oc2ncccn2)ccc1NC(=O)c1ncoc1-c1ccccc1Cl 170640201 XPWKOILBWKNDJJ-UHFFFAOYSA-N 406.829 5.138 0 50 HKAA CCC1CCC(N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1 222295263 LANQXGAQEFRPBG-NKYIJKBCSA-N 400.050 7.125 0 50 HKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(F)c(Br)c1 325859274 DEAUMYUVIJIIIA-UHFFFAOYSA-N 413.218 5.242 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(Br)cc1Cl 670354 UCRDINIMSJMTCB-UHFFFAOYSA-N 410.478 5.394 0 50 HKAA Cc1cc2oc(C(=O)Nc3nnc(SCc4ccccc4)s3)c(C)c2cc1C 1115332 HNHWHKMNXXBZBR-UHFFFAOYSA-N 409.536 5.754 0 50 HKAA COc1cccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)c1 1208681 VGXJALYQCSNNKF-UHFFFAOYSA-N 413.227 5.111 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Br)cc1 2304588 TZYBUEJOCQOKFL-KKSFZXQISA-N 421.338 6.041 0 50 HKAA Cc1cccc(OP(=O)(Nc2cccc(Cl)c2)Oc2cccc(C)c2C)c1C 2594570 IYIJZQRPDOVFSA-UHFFFAOYSA-N 415.857 7.252 0 50 HKAA O=C(CCC(=O)OCc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 2833813 PWFHKFWOKPNGOW-UHFFFAOYSA-N 420.214 5.474 0 50 HKAA COc1cc(C(=O)Nc2ccc(C(C)=O)cc2)ccc1OCc1ccc(Cl)cc1 2982953 RQPDPHDYHLVYKG-UHFFFAOYSA-N 409.869 5.383 0 50 HKAA O=C(Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2 3878330 FCUMORAXFCKJQG-UHFFFAOYSA-N 423.560 6.084 0 50 HKAA biogenic CCC[C@@H](NC(=S)Nc1ccc(OC)cc1OC)C12CC3CC(CC(C3)C1)C2 5041290 UPSGMDQALGWRTK-YYAZDPENSA-N 402.604 5.375 0 50 HKAA COc1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)c1OC 12073806 XQHUDXPOXVLTQF-OAQYLSRUSA-N 405.542 5.001 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCN(Cc2ccccc2)CC1 13320486 IHAODIUGDXUYBS-UHFFFAOYSA-N 411.855 5.145 0 50 HKAA COc1cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCC[C@H]32)cc(Br)c1OC 15017878 JYKLTNKVDBRJQY-AGRHKRQWSA-N 404.304 5.019 0 50 HKAA FC(F)(F)c1cc(-c2ccc(Cl)s2)nc2onc(-c3ccc4c(c3)OCO4)c12 20605563 AZOQQGAQAZZNIZ-UHFFFAOYSA-N 424.787 6.019 0 50 HKAA CC(C)C(=O)[C@H](C(=O)Nc1ccccc1)[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 21297675 SNPBHOICIJUUFB-XZOQPEGZSA-N 417.480 5.272 0 50 HKAA in-vitro CCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1Cl 22135470 BQRVXCUHNKNOEL-UHFFFAOYSA-N 424.909 5.973 0 50 HKAA C1CCC(P(CP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1 59448060 OWFLJHJHQKHZJR-UHFFFAOYSA-N 408.591 9.239 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169760324 QWJJNDGSUJXAKU-SFHVURJKSA-N 422.699 5.367 0 50 HKAA CC(C)(C)OC(=O)N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccccc21 197930551 MYNBPRNQZPMQQP-UHFFFAOYSA-N 422.525 5.112 0 50 HKAA Cc1cc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c(C(C)C)cc1Br 1875325361 WFCGBMYFUTYCKX-UHFFFAOYSA-N 404.414 5.374 0 50 HKAA O=C(N[C@@H](SCc1ccccc1)C(=O)c1ccccc1)c1cccc2ccccc12 2050024928 IPTNTHSPGWHHOP-SANMLTNESA-N 411.526 5.712 0 50 HKAA O=C(c1sc2ccccc2c1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 687131 VYOPZOBLIXDUJD-UHFFFAOYSA-N 424.875 5.536 0 50 HKAA CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 724608 CSPTXMCQVJQZFQ-GFCCVEGCSA-N 421.360 5.098 0 50 HKAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 974362 BSTAFHLHVCQSSP-RYUDHWBXSA-N 424.904 5.149 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C 1003019 ZPIKLUHIKLLEIT-UHFFFAOYSA-N 409.942 5.977 0 50 HKAA COc1ccccc1CCNC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1 1083478 CAWWLELBWJAMNM-UHFFFAOYSA-N 420.292 5.147 0 50 HKAA O=C(Nc1sc2c(c1C(=O)NCc1ccccc1)CCCC2)c1ccccc1Cl 2830206 CXJIDTGTMAHVSM-UHFFFAOYSA-N 424.953 5.463 0 50 HKAA Cc1cc(OCC(=O)Nc2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Cl 2884709 QBGMLIWXUMXUPS-UHFFFAOYSA-N 419.864 5.439 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)Cc1ccc(Cl)cc1 2970453 CNCPXRWNKLKCSY-UHFFFAOYSA-N 411.288 6.291 0 50 HKAA O=C(NCCOc1ccccc1F)c1ccccc1Nc1cccc2ccccc12 2998884 OXBHLEYYIMGFLS-UHFFFAOYSA-N 400.453 5.531 0 50 HKAA CCn1cc(-c2nnc(SCc3c(F)cccc3Cl)n2C)c2ccccc21 4757606 RLTOOLCOTSHUHI-UHFFFAOYSA-N 400.910 5.542 0 50 HKAA N=C1S/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)C(=O)N1c1nccs1 8867807 RWGVRPFALAUDRN-CLFJUMGRSA-N 422.318 5.766 0 50 HKAA Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2 13527116 ODNICNWASXKNNQ-UHFFFAOYSA-N 417.509 5.054 0 50 HKAA in-vivo Cc1ccc(OCc2cc(C(=O)N3CCC[C@H](c4ccccc4)CC3)no2)cc1C 14978635 HCUONUUVGSDEIF-NRFANRHFSA-N 404.510 5.280 0 50 HKAA C1=C\c2ccc(cc2)CSCc2ccc(c3ccccc23)CSCc2ccc/1cc2 35362918 HQZFJRXGQLRMSL-WAYWQWQTSA-N 424.634 8.190 0 50 HKAA Cc1cccc(N2CCN(Cc3coc4c(Cl)cc(Cl)cc4c3=O)CC2)c1C 55292137 AXHAJKOQLFNSKW-UHFFFAOYSA-N 417.336 5.039 0 50 HKAA O=C1CSC2=N[C@@H]3/C(=C\c4ccc(F)cc4)CCC[C@@H]3[C@H](c3ccc(F)cc3)N12 245254607 AWAGYABBBLERKY-HOKRJNOFSA-N 410.489 5.203 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1848443685 QCVKYDNFSXDPSW-IVWVIBNNSA-N 414.630 5.714 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1 678773 SUAZRZOPLYUVHA-UHFFFAOYSA-N 421.547 5.807 0 50 HKAA COc1ccc(-c2cc(=O)c3cc(OC(=O)CCc4ccccc4)ccc3o2)cc1 955666 PYRCKEDEIJIDSX-UHFFFAOYSA-N 400.430 5.007 0 50 HKAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)N2CCCCCC2)cc1 1142166 HTIWZJFWAGBVAH-UHFFFAOYSA-N 421.324 5.271 0 50 HKAA CC(C)CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1216902 NVUKRCWPXPBQIJ-UHFFFAOYSA-N 414.461 5.264 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)CSc1nnc(SCc2ccccc2)s1 2264752 SCTRGWKZCUKBPB-UHFFFAOYSA-N 422.000 5.523 0 50 HKAA CC(=O)c1cccc(NC(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)c1 2858454 FNDRFDTUZWUUER-UHFFFAOYSA-N 403.269 5.085 0 50 HKAA CCCOc1ccc([C@@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1 4593299 RNRQDNIUQFKRIJ-MRXNPFEDSA-N 417.914 5.289 0 50 HKAA CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccc(OC(F)(F)Cl)cc1 4698475 RFPNIFHBYXEKBI-UHFFFAOYSA-N 403.922 5.867 0 50 HKAA CCCCCCc1ccc(O)cc1OCCCCCCCCCCC(=O)NC1CC1 13676056 BHJRHOCTESKVMJ-UHFFFAOYSA-N 417.634 6.683 0 50 HKAA in-vitro COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(C)o3)C2)cc1 14977899 PCENDZGHMHYABD-FQEVSTJZSA-N 404.510 5.114 0 50 HKAA CC(C)(C)OC(=O)[C@@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 34309852 VVIZBZVUAOGUBQ-QHCPKHFHSA-N 419.590 5.381 0 50 HKAA in-vitro C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@H]1O 118114902 LWQQLNNNIPYSNX-JMOZRJLLSA-N 412.614 5.091 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2cccc(Cl)c2)cc1 247956427 OJCPLSUAIPAHEA-UPVQGACJSA-N 420.896 5.600 0 50 HKAA O=C(OCc1ccc(-c2ccccc2)cc1)c1nc(C(F)(F)F)n2c1CCCC2 1875343687 RBDUCXGQWSWUFB-UHFFFAOYSA-N 400.400 5.262 0 50 HKAA O=C(NCCc1ccc(-c2ccccc2)cc1)NC[C@@H]1CCCC[C@@H]1c1ccccc1 1875352629 NVFCBTWTNVXQLT-RRPNLBNLSA-N 412.577 6.169 0 50 HKAA COc1ccc(-c2ccc(-c3ccc(-c4nccn4C[C@H](C)OC)o3)c(F)c2)cc1F 2356145831 KCNMTRVHPUWKAO-HNNXBMFYSA-N 424.447 5.799 0 50 HKAA Cc1cccc(N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)c1 1057641 LZCZZLZJCOYQDW-UHFFFAOYSA-N 416.340 5.153 0 50 HKAA COc1ccccc1OCc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 1072833 GLLSSHGGMXKFJT-UHFFFAOYSA-N 413.304 5.979 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCC3)cc1 1081033 ZBIBGWSENKXLNN-UHFFFAOYSA-N 406.507 5.140 0 50 HKAA O=C(Nc1cccc(Br)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 1264690 VWEPEDNFJCAGRN-UHFFFAOYSA-N 411.082 6.268 0 50 HKAA CN(C)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2733673 OAHMNDYPANNHMQ-UHFFFAOYSA-N 401.897 5.874 0 50 HKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)C1 2735709 VMAZEXAWOXKIRK-JKSUJKDBSA-N 404.919 5.158 0 50 HKAA CCSc1nnc2c(n1)O[C@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2906348 UGNBTAZJBYSGRS-OAQYLSRUSA-N 416.506 5.316 0 50 HKAA O=C1c2ccccc2[C@](O)(Cc2ccccc2)N1CC(c1ccccc1)c1ccccc1 2983489 NKVIMIJSRJZSSE-GDLZYMKVSA-N 419.524 5.362 0 50 HKAA Cc1nn(C)c(C)c1CN(C(=O)c1ccc2nc(C3CCCCC3)oc2c1)C1CC1 11879876 XTIUPIQDROWEQD-UHFFFAOYSA-N 406.530 5.031 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CC[C@@H](c2ccc(F)c(F)c2)Sc2ccccc21 12156963 JHVYJZLMGFEBPL-IBGZPJMESA-N 419.928 5.904 0 50 HKAA COc1cc(-c2nc(CN3CCC[C@H]3c3nc4ccccc4s3)c(C)o2)ccc1F 12195569 VSDFZYUANLNIRB-IBGZPJMESA-N 423.513 5.745 0 50 HKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1ccc(O)cc1)C2 14991100 ROIFTKIYYITHEG-UHFFFAOYSA-N 407.535 5.184 0 50 HKAA COc1ccc2oc(-c3ccc(NC(=O)CSc4ccc(Cl)cc4)cc3)nc2c1 16227814 MQHXXYGMAVFALB-UHFFFAOYSA-N 424.909 5.888 0 50 HKAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCC[C@H](C(F)(F)F)C1 252457576 TYSBSPPWMGVOLY-GKMQDUGLSA-N 422.329 5.348 0 50 HKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257349280 MYXPLINCZQMSCW-YYKWGOAOSA-N 406.610 7.044 0 50 HKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccccc2)cc1 822982586 MNFUHFZIFNDIHN-UHFFFAOYSA-N 411.505 5.258 0 50 HKAA CC(F)(F)c1ccc(C(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1 1875303507 BJZFWCGTQQTTNT-UHFFFAOYSA-N 423.282 5.937 0 50 HKAA CCOc1ccc(-n2nc([C@@H](C)OC)nc2CCCCc2c[nH]c3ccccc23)cc1 1875346798 BRZJOUAELHOHIO-GOSISDBHSA-N 418.541 5.420 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c1ccc1ccccc12 624970 SMZQOZPAGSIARA-UHFFFAOYSA-N 422.278 5.263 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCCC[C@H]1NC(=O)Nc1ccc(Cl)cc1 637756 FNGBRYAGRVPKBR-QZTJIDSGSA-N 421.328 5.248 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)c1cc2cc(Br)ccc2oc1=O 640231 ZWQOFPXGOGOMMR-UHFFFAOYSA-N 413.054 5.115 0 50 HKAA CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc(C(C)=O)c1C 950158 UPGRYJYINXZBHG-UHFFFAOYSA-N 415.298 5.387 0 50 HKAA COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 991413 PESBDYLETBKMKX-UHFFFAOYSA-N 403.869 5.454 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 1153404 UKTKLBOSDAAZHE-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 1169254 OWGPCNBLOZRWFP-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1 1173893 NYCOPJKLUIBVAN-UHFFFAOYSA-N 405.519 5.549 0 50 HKAA CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1180707 IRIRKRVGXYBSNT-UHFFFAOYSA-N 401.491 5.482 0 50 HKAA Cc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2ccc(Cl)cc2)cc1 1803511 ZUJOHHFWCHKIGO-UHFFFAOYSA-N 409.917 6.328 0 50 HKAA CCOP(=O)(OCC)[C@@H](Nc1ccccc1)c1cc(Cl)cc(Cl)c1OC 2870172 OTBPPCGIEJYNGJ-GOSISDBHSA-N 418.257 6.379 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4Cl)cc3)nc2c1 2884107 HDBYMHKWUCYRKQ-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1ccc(-c2sc(NC(=O)c3ccccc3C)nc2-c2ccccc2)cc1 2982082 NBAVWMRPDWIEQS-UHFFFAOYSA-N 400.503 6.046 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)COc4ccc5ccccc5c4)ccc3o2)cc1 2982242 LLVYMCMKCUWUCH-UHFFFAOYSA-N 408.457 5.974 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 4819021 ZRLVHBPEEYRQSV-UHFFFAOYSA-N 410.439 5.335 0 50 HKAA Cc1ccc(C(=O)[C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4854011 OIEBJHBQHSYQEL-XUZZJYLKSA-N 402.881 5.401 0 50 HKAA COc1ccc(C2(CNC(=O)C3(c4ccccc4)CCCC3)CCCC2)cc1OC 5720746 CRMBGZUJALULFT-UHFFFAOYSA-N 407.554 5.144 0 50 HKAA Cc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193822 USKDDIANAWHNFV-GGAORHGYSA-N 409.316 6.544 0 50 HKAA COc1ccc(CN(C(=O)/C=C/c2cccc(F)c2)C2CCCC2)cc1OC(C)C 15069451 BDJJMSBVQPWCQM-WYMLVPIESA-N 411.517 5.606 0 50 HKAA CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@@H]2CBC[C@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C 254292816 IPXFSDFIJKJCCK-UWTHPAQOSA-N 422.550 8.237 0 50 HKAA CC(C)[C@@H](C)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]3[C@H](O)C[C@]12C 257350227 VTQOHTCWNIBUGQ-CGWABSQGSA-N 418.706 6.685 0 50 HKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358502 UVTGFMKBPVLATL-XIZGEIEYSA-N 418.574 5.011 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 334163391 QVPWUQCOBURBNF-YJYMSZOUSA-N 401.337 6.604 0 50 HKAA O=C(COc1ccc2ccccc2c1)Nc1cccc(NC(=O)c2cccs2)c1 1166321 RBSJGAQGXHCXRR-UHFFFAOYSA-N 402.475 5.171 0 50 HKAA COP(=O)(OC)[C@@H](Nc1ccc(Br)cc1)c1ccc(Cl)cc1 2495505 GOZUXCFWXUNFSR-OAHLLOKOSA-N 404.628 5.699 0 50 HKAA Cc1cccc(SCC(=O)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)c1 2534649 RUXIPSQZZBPOJF-UHFFFAOYSA-N 417.357 6.856 0 50 HKAA c1ccc(C(c2ccccc2)=c2ccc(=C(c3ccccc3)c3ccccc3)cc2)cc1 2556285 XZGOPVBHBJLZHP-UHFFFAOYSA-N 408.544 6.181 0 50 HKAA biogenic CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OC)c(COc2ccccc2F)c1 2954939 RCHBGHKZZVTGEK-DEOSSOPVSA-N 420.484 5.390 0 50 HKAA Cc1nn(C)cc1CN1CC[C@@H](c2ccccc2C(F)(F)F)Sc2ccccc21 14999086 MOEKFOFWDODSJO-FQEVSTJZSA-N 417.500 5.991 0 50 HKAA CC(=O)O[C@@H]1C=C2C(Cl)=C[C@H]3[C@@H]4CC[C@](C)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 71769367 PRLIYHWCEKKZCV-YVRQCHHUSA-N 404.978 5.819 0 50 HKAA O=CN(CCCC[C@@H]1C(O)=N[C@@H]2CCCC[C@H]2[C@@H]1c1ccccc1)c1ccccc1 230118270 HSUJEVIVQKZGOF-RCTAOEEJSA-N 404.554 5.749 0 50 HKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253499591 KJDSVVPFPBNSOM-XENMZBQISA-N 402.619 5.906 0 50 HKAA biogenic FC(F)Oc1cc(Br)c(Br)cc1SC(F)(F)F 263625249 YAXOPZCCXRXOLG-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA COC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1-c1ccccc1CC2 652134 BZLOHDRKRTZVAB-UHFFFAOYSA-N 409.532 5.031 0 50 HKAA Cc1noc(C)c1CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 706854 HTUITCVQNNSKCW-UHFFFAOYSA-N 423.563 5.223 0 50 HKAA Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@@H]3[C@H]4C[C@H]5OC(=O)[C@@H]3[C@H]5C4)cc2)c1 1075334 DHMDNSWXOBKFEQ-VYDWIPOPSA-N 405.494 5.047 0 50 HKAA C[C@H](NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O)c1cccs1 1145993 DZQHJTBIGOAMEU-YFKPBYRVSA-N 413.109 5.551 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1C 1169897 QXTPNJXFLXWDQE-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(Br)c1 1193002 NLKRENUQKONXTF-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C 1207271 SGHZARZGWFJWNO-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccc(Br)cc1 1220146 SDZVQCSYZRXIGL-UHFFFAOYSA-N 407.720 5.402 0 50 HKAA CCOc1ccc(-n2c(SC/C=C/c3ccccc3)nc3ccccc3c2=O)cc1 1820434 CLZVUCXNSPETSS-DHZHZOJOSA-N 414.530 5.590 0 50 HKAA O=C1OC(c2cccc(Cl)c2)=N/C1=C\c1ccc(OC(=O)c2ccccc2F)cc1 2957242 YMPZQVTUWUSBJN-NDENLUEZSA-N 421.811 5.043 0 50 HKAA O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)C12CC3CC(CC(C3)C1)C2 4651343 SMLMGVPHDRWWBP-UHFFFAOYSA-N 404.341 5.393 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCC2)cc1 5670485 OMDQRBNDJUGASS-IBGZPJMESA-N 403.309 5.816 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCCC2)cc1 5670491 GCJNRESINUJTOE-HXUWFJFHSA-N 417.336 6.206 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCN(c2nc3ccccc3s2)CC1 55242297 RCDWXFQNYFHNMQ-UHFFFAOYSA-N 424.957 5.235 0 50 HKAA Cc1ccccc1C(=O)N1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 67643465 IHJFVZLNVWDMGE-UHFFFAOYSA-N 416.502 5.012 0 50 HKAA CN1[C@H]2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)C[C@H]1CC2 100249932 HQHQMLBBPGIHNK-NHCUHLMSSA-N 419.956 5.257 0 50 HKAA biogenic C[C@@H](c1nc(O)c2c(-c3ccccc3)csc2n1)N1CCC[C@H]1c1cccs1 242001069 VCSUQBUIIMVFRT-YOEHRIQHSA-N 407.564 6.024 0 50 HKAA C[C@@H]1C[C@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@H]2C=C(Cl)C=C[C@H]2S1 252428063 PCCPROCGFPNVMC-HGGPSHQYSA-N 403.853 5.825 0 50 HKAA N=C1C(c2nc(-c3ccc(Cl)cc3)cs2)=C(O)CN1Cc1nc2ccccc2[nH]1 252551094 TZRNIYCXXAJOOO-UHFFFAOYSA-N 421.913 5.102 0 50 HKAA 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 253609363 OYXZMSRRJOYLLO-FURWIKFQSA-N 402.663 6.360 0 50 HKAA CC(=O)Oc1ccc(-c2cc(-c3ccc(OC(C)=O)cc3)nc(-c3ccccc3)n2)cc1 832903 UIDYTXRIFJLTMD-UHFFFAOYSA-N 424.456 5.328 0 50 HKAA biogenic Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccc(F)c4)c3)nc2c1 1170036 DDIJFPIHSCAHMJ-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccs1 1185812 NEFOXHKANYGNIX-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA O=C(COc1ccc2ccccc2c1)Oc1ccc2ccccc2c1Br 2134646 ZMSZBRRJZAXHPK-UHFFFAOYSA-N 407.263 5.740 0 50 HKAA O=C(Oc1ccc(-c2cnc3ccccc3n2)cc1)C(c1ccccc1)c1ccccc1 2304317 CRLUQTZRRNAIDJ-UHFFFAOYSA-N 416.480 6.034 0 50 HKAA CCCCCc1ccc(-c2ccc(-c3noc(-c4ccc(CCCC)cc4)n3)cc2)cc1 2496597 IXSVGUCBWCOUGD-UHFFFAOYSA-N 424.588 8.146 0 50 HKAA CCCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)c(C)s2)cc1 2743904 RODAROFKKOHYQX-UHFFFAOYSA-N 421.349 6.466 0 50 HKAA Cc1cc(OCn2ccc(C(=O)Nc3nc4c(C)cccc4s3)n2)ccc1Cl 2795690 SCQYNTGZAKINIX-UHFFFAOYSA-N 412.902 5.052 0 50 HKAA CCCOc1c(Cl)cc(C(=O)Nc2ccccc2Br)cc1Cl 2851611 UXFBRGCFHQPIGT-UHFFFAOYSA-N 403.103 5.797 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2879800 PKJRYADOXOWSOT-UHFFFAOYSA-N 405.841 5.318 0 50 HKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1 4911329 NRZNLPXSHGDAGD-HXUWFJFHSA-N 407.554 6.068 0 50 HKAA O=C(C1CCN(Cc2ccccc2)CC1)N(CCc1ccccc1)Cc1ccccc1 22241778 PHTHWAJYNWJGCU-UHFFFAOYSA-N 412.577 5.170 0 50 HKAA CC(=O)OC1=Cc2ccc3c(c2CC1)CC[C@@]1(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]31 25552844 FUUPHHVMOSNLTD-WOXPUFMCSA-N 422.653 7.691 0 50 HKAA O=C(Nc1cccc(C[S@](=O)c2ccccc2)c1)c1cc2ccccc2cc1O 170627139 UUMPYTFRULNKAK-LJAQVGFWSA-N 401.487 5.106 0 50 HKAA CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C5(CC[C@]4(C)[C@@H]3CC[C@@]12C)OCCO5 257347542 KSCYGVKBSKASRS-DLYXQKMESA-N 402.575 5.260 0 50 HKAA CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 257356161 GLUPBNAYNWZRSJ-QBAYYSSKSA-N 400.559 5.370 0 50 HKAA CC(C)(C)[C@@H]1CN(C(=O)c2ccccc2NCCC2=CCCCC2)c2ccccc21 2325817788 WTXCYWMVANXQRK-HSZRJFAPSA-N 402.582 6.779 0 50 HKAA O=S(=O)(Nc1nc(C2CCCCC2)cs1)c1ccc(C2CCCCC2)cc1 2325867546 ZRCCSLAAIGZVMM-UHFFFAOYSA-N 404.601 6.039 0 50 HKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@H](O)CN1CCCCC1 1808742 WZRCQMGHRLAAPM-RUZDIDTESA-N 424.588 6.131 0 50 HKAA biogenic Cc1nc(Sc2nc(C)nc3sc4c(c23)CCC4)c2c3c(sc2n1)CCC3 1895142 FWSTTWGRJBCBDN-UHFFFAOYSA-N 410.593 5.441 0 50 HKAA CCOc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1 2228831 QXDIWKYIDFXAOI-JXMROGBWSA-N 414.534 5.534 0 50 HKAA CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2Br)n1 2856782 VULGFLDOKQHSFO-UHFFFAOYSA-N 422.282 5.627 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1 2954835 KIWLKQPPHXXNIB-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCSCc1ccc(Cl)cc1 2981984 YVFKTTHJEFXHQD-CYBMUJFWSA-N 400.396 5.524 0 50 HKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1OC 2998269 UHOITXDXRHIKBP-UHFFFAOYSA-N 402.450 5.381 0 50 HKAA CC1=CC(C)(C)Nc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc21 4530601 PTFCOZWCSXQOEY-UHFFFAOYSA-N 415.580 7.677 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2C[C@@H]1C 5941543 XQXXBKCGROJHAR-AWEZNQCLSA-N 408.548 5.350 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccnc2ccccc12 169822303 HKHSDOVXXQFZQQ-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA CSCC[C@@H](NC(=O)CC1(n2cccc2)CCCCC1)c1nc2ccccc2[nH]1 223220227 DYKGETFAXATZCR-HXUWFJFHSA-N 410.587 5.025 0 50 HKAA Fc1ccccc1C[n+]1cc(Br)cc(-c2nc3cc(Cl)ccc3o2)c1 226308104 ZFGMPUBAULRHSH-UHFFFAOYSA-N 418.673 5.386 0 50 HKAA CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@H]2CBC[C@@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C 254292799 IPXFSDFIJKJCCK-MKITUFLASA-N 422.550 8.237 0 50 HKAA CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 263584703 ZLIZIVXWHBEWMW-UBBSCCEASA-N 400.528 8.261 0 50 HKAA O=S(=O)(Nc1cc(Cc2ccccc2)ccc1O)c1ccc(OC2CCCC2)cc1 1875323798 AAOMLLPSLIHGIW-UHFFFAOYSA-N 423.534 5.105 0 50 HKAA COc1cc(-c2nc3ccccc3s2)ccc1OCC(=O)Nc1ccc(C)cc1 624317 ANHDMLKDGIXQIQ-UHFFFAOYSA-N 404.491 5.298 0 50 HKAA COc1ccc2c(Cl)c(C(=O)NC(=S)NCCC3=CCCCC3)sc2c1 1128690 HVQGUZXOMCVUBO-UHFFFAOYSA-N 408.976 5.058 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(I)cc2Cl)c(Cl)c1 1153716 LLUJMLKCPMMSIE-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3cccc(C)c3)s2)cc1 1306858 TZICKSYXVOHNIJ-UHFFFAOYSA-N 414.556 5.323 0 50 HKAA Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2079422 XOOZNBYHQVKIDT-IBGZPJMESA-N 409.485 5.947 0 50 HKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CCCCC3)c1 2186031 KWYFLWXRXTWGJM-UHFFFAOYSA-N 410.583 5.594 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 2946570 RGRQLFKOLOWOLE-UHFFFAOYSA-N 404.897 6.453 0 50 HKAA Cc1c(COC(=O)[C@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 4098964 OMFRMAHOUUJSGP-JHEGMOCKSA-N 422.874 6.662 0 50 HKAA in-vitro CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1(C)C 4697952 LIVSHQOLAAGFHM-HFGKEZCYSA-N 420.597 6.018 0 50 HKAA Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)C(=O)N(C)c2ccccc21 5013593 CQYJEOOMBFJVOR-UHFFFAOYSA-N 405.501 5.577 0 50 HKAA CCC[C@H]1C[C@H]1C(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 12574883 SHENSUBRLCOSDE-GHTZIAJQSA-N 424.516 5.231 0 50 HKAA Cc1c([C@@H](C)NCc2cnc(-c3ccc(Cl)cc3)nc2)cnn1-c1ccccc1 55042196 FJRONZTTXBYDCB-MRXNPFEDSA-N 403.917 5.142 0 50 HKAA O=C(c1noc2c1CCCC2)N(Cc1ccc(Cl)c(Cl)c1)Cc1ccccn1 170605025 HQDBIJGENBKRFE-UHFFFAOYSA-N 416.308 5.098 0 50 HKAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)c1cc(C2CC2)nc2ccc(F)cc12 225399830 RHRFBNLAPOQNJE-OFVILXPXSA-N 415.512 5.008 0 50 HKAA CC(C)(C)OC(=O)N(CCCOc1ccc(Br)cc1Cl)C1CC1 230550399 JHRBQPPVOPGKMH-UHFFFAOYSA-N 404.732 5.271 0 50 HKAA COc1ccccc1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 263587134 CPNZUNOIPLHFMY-LJQANCHMSA-N 400.453 5.311 0 50 HKAA COc1cccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)co2)c1 2325852564 LELBIKUTSWBDRP-UHFFFAOYSA-N 413.429 5.536 0 50 HKAA c1csc(-c2nc3cc(NCc4ccc(OCc5ccncc5)cc4)ccc3[nH]2)c1 2325878640 WSRUJCKQERQEFL-UHFFFAOYSA-N 412.518 5.878 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cccnc2)Nc2ccccc2-3)cc1 684061 PXBIDQZLMIZVQJ-NRFANRHFSA-N 413.506 5.037 0 50 HKAA Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1NC(=O)Cc1ccc(Cl)cc1 1094504 YFSLUQNDCINOQG-UHFFFAOYSA-N 411.292 5.217 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1Cl 1207942 OBYLLTXHELKEIN-UHFFFAOYSA-N 407.857 5.503 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3O)nc2c1 1209605 BZIBDZDUDGINMP-UHFFFAOYSA-N 413.260 6.068 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 2082990 FXTKZBPJWZIDKK-UHFFFAOYSA-N 404.922 6.312 0 50 HKAA COc1ccc([C@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2311212 LQEYPGPGZRPTDS-HHHXNRCGSA-N 407.513 5.733 0 50 HKAA Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1-c1cc2ccccc2oc1=O 2736800 DIEFSAMENNUTRT-UHFFFAOYSA-N 424.283 6.328 0 50 HKAA CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1nc(-c2ccccc2)cs1 2745845 BETOUEBRQCYTKQ-INIZCTEOSA-N 411.577 5.929 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 2884293 BJQNAPYTJFROJL-UHFFFAOYSA-N 408.885 5.388 0 50 HKAA C[C@@H](NC(=O)c1ccccc1OCC(=O)c1ccc2c(c1)CCCC2)c1ccccc1 3002663 BPDSZSHUGMQIPP-LJQANCHMSA-N 413.517 5.318 0 50 HKAA COc1ccccc1-c1cc(C(=O)N[C@@H](C)c2ccncc2)c2cc(Cl)ccc2n1 5048188 RZQHTSSLZHAVCV-HNNXBMFYSA-N 417.896 5.450 0 50 HKAA Cc1ccc(-c2noc(CNC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1 5421586 NSHSTJUDDGULGZ-UHFFFAOYSA-N 414.490 5.558 0 50 HKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)/C=C/c2cccnc2)C1 11821980 UOXKZYAFGXKFFU-FLSMSTFGSA-N 414.480 5.022 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N[C@H]1CCCC[C@H]1NC(=O)Nc1ccc(Cl)cc1 12374583 FNGBRYAGRVPKBR-HDICACEKSA-N 421.328 5.248 0 50 HKAA COc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)cc1OC 14995222 LYNDZWSFSIWDML-SFHVURJKSA-N 411.933 5.127 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCN(C[C@@H]2CC=CCC2)CC1 20857254 KDNXWGVVRBQHPB-LJQANCHMSA-N 415.537 5.502 0 50 HKAA C[C@@H](CCC(=O)O)[C@@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 71769563 BDHCRLNWAYVODZ-DUPSYKMDSA-N 416.646 6.598 0 50 HKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1[C@@H]2[C@H]2C[C@H]1c1ccccc12 254515161 WKKQGHSXCFJKSR-JHLPPDTLSA-N 406.136 5.164 0 50 HKAA CC[C@H]1CC[C@H](C2CCC(c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 514260521 ZLIZIVXWHBEWMW-RTWGARKQSA-N 400.528 8.261 0 50 HKAA CCOc1ccc(OC)c2c1CCC=C2C1=CCCc2c(OCC)ccc(OC)c21 1775953792 QEADYXIBWWENKY-UHFFFAOYSA-N 406.522 5.861 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1cccs1 1857798455 HOBPVWAGLWZJQY-IRXDYDNUSA-N 405.450 5.607 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1 648347 SRBDKEKSZJPOAS-UHFFFAOYSA-N 420.248 5.204 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc2c(c1)OCCO2 850288 CKEOUIDJGGDULD-UHFFFAOYSA-N 402.475 5.295 0 50 HKAA S=C(c1ccc(OCc2ccc(Br)cc2)c(Cl)c1)N1CCCC1 1072883 JDTWOOYOCBSWPI-UHFFFAOYSA-N 410.764 5.453 0 50 HKAA C[C@@H](NCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1 2177971 RDNCVODJXOFVGK-MRXNPFEDSA-N 414.318 6.018 0 50 HKAA CCN(C(=O)c1cc(-c2cc(OC)ccc2OC)nc2ccccc12)c1ccccc1 2785449 ACYIUDSATPXRPU-UHFFFAOYSA-N 412.489 5.586 0 50 HKAA CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4cccnc4)cc3n2)cc1 2861583 PEXGCTVWURPBAA-UHFFFAOYSA-N 405.889 5.064 0 50 HKAA O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1cccc(Cl)c1N1CCCCC1 2876891 JERCMHQRFWFPFA-UHFFFAOYSA-N 422.381 5.039 0 50 HKAA CC(C)NC(=O)c1ccccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2879519 XUDTUGKAJNCVQK-JOCHJYFZSA-N 404.535 5.297 0 50 HKAA Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2cccc(Cl)c2)c1 2968575 AROPKPIERSUSNA-UHFFFAOYSA-N 412.880 5.200 0 50 HKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(/C=C/c3ccccc3Cl)s2)cc1 4725335 ADFGNAANLYGVTP-MDWZMJQESA-N 412.946 6.303 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(-c2ccc(Cl)cc2)o1 5715731 MDJBEANPLYMVFR-UHFFFAOYSA-N 400.183 6.525 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1cc(Cl)c(Cl)cc1Cl 6061453 TXFMOSSUFFFNJH-UHFFFAOYSA-N 403.743 5.987 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1Cc1ccccc1F 12297894 IGKKJUCPPRPAIA-HSZRJFAPSA-N 405.473 5.006 0 50 HKAA COc1ccc(NC(=O)CCC2CCN([C@H](C)CCc3ccccc3)CC2)c(OC)c1 14958724 ZPLZLAUJRVMPQC-HXUWFJFHSA-N 424.585 5.156 0 50 HKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1ccc(F)cc1 16448873 FGNXPLTYIUQZCA-UHFFFAOYSA-N 423.919 5.054 0 50 HKAA Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)OCC(Cl)(Cl)Cl)cc1 34035944 IXJIGWUIXVMATA-UHFFFAOYSA-N 404.725 5.397 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cc2ccccc2o1 169879620 QNUISEYPCDPLDS-UHFFFAOYSA-N 407.186 6.489 0 50 HKAA Cn1cccc1[C@@H]1CCCN1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 482373353 YIXKYNHDCKUJKO-HOTGVXAUSA-N 419.369 5.194 0 50 HKAA O=C(CCC(=O)c1ccc2ccccc2c1)OCc1csc(-c2ccccc2)n1 2325722339 MFFQTTBFKIDXJD-UHFFFAOYSA-N 401.487 5.670 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 829056 TYKVLOHYIJSXSZ-NHYWBVRUSA-N 416.370 5.333 0 50 HKAA O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1117062 PAYXOMXDNKRMJG-UHFFFAOYSA-N 424.466 5.186 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)COc1c(C)cc(Cl)cc1Cl 1185138 YRGILRQTEOHAFP-UHFFFAOYSA-N 417.130 5.699 0 50 HKAA CCc1cccc(CC)c1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2114840 JAEGXDQSMKRWSK-UHFFFAOYSA-N 403.309 6.334 0 50 HKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)Cc1ccc(Cl)cc1 2767379 GNVDUKBXISVFKR-UHFFFAOYSA-N 403.862 5.175 0 50 HKAA COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 2813221 AJPJGTSLPUABSF-UHFFFAOYSA-N 403.869 5.454 0 50 HKAA CCCSc1nnc2c(n1)OC1(CCCCC1)Nc1ccc(Br)cc1-2 2824075 JIPZNVQBJNJIIG-UHFFFAOYSA-N 421.364 5.268 0 50 HKAA biogenic COC(=O)c1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)ccc1Cl 2842821 MUSKTDBFHNAYQE-UHFFFAOYSA-N 416.688 5.231 0 50 HKAA Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2c3c(c(=O)oc12)CCCC3 2975943 FCBOFTWOQRTCKZ-UHFFFAOYSA-N 403.261 5.506 0 50 HKAA Cc1ccc(-n2c(=O)c3c4c(sc3n3c(SCCC(C)C)nnc23)CCC4)cc1 2996672 LPYCYUGJMOTTPG-UHFFFAOYSA-N 424.595 5.030 0 50 HKAA C(=C[C@@H](Nc1ccccc1)c1ccccc1)=C[C@@H](Nc1ccccc1)c1ccccc1 4530110 QPHYJYWEZVMCIR-WSIUGHHUSA-N 402.541 7.405 0 50 HKAA COc1cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc(OC)c1OC 4838639 GSGAINNZSBACHW-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA Cc1ccc(OCCSc2nc3ccccc3n2CCOc2ccccc2)cc1C 8310925 SZEXCOKUCBTCIZ-UHFFFAOYSA-N 418.562 5.903 0 50 HKAA Cc1ccc(-n2cc(CN(C)[C@H](C)c3nccs3)c(-c3ccc(F)cc3)n2)cc1 11838480 JZHNGXMGGWUVDW-QGZVFWFLSA-N 406.530 5.636 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC(c2ccccc2)CC1 15066097 LUXNLXKCNJVPCB-UHFFFAOYSA-N 410.901 5.412 0 50 HKAA CC(C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20604308 JTYBXMUAQIJYAI-UHFFFAOYSA-N 421.488 6.018 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577067 CZQZDTLCAQYKNX-BDYUSTAISA-N 424.931 7.044 0 50 HKAA CCC[C@H](CNC(=O)c1cc(=O)c2cc(Cl)c(C)cc2o1)c1ccc(F)cc1 227154981 SLDKAGWASXVSGJ-OAHLLOKOSA-N 401.865 5.208 0 50 HKAA CC(=O)OC/C=C1/CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253596922 YARSPKDZIPZAQS-YCHVMRHISA-N 400.559 5.370 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(O)[C@H](O)CCC[C@]4(C)[C@H]3CC[C@]12C 257358919 XHJMYRAEGCTDKQ-OBVGOMDRSA-N 404.679 6.584 0 50 HKAA O=C(O)CCCN(Cc1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc21 725241139 ZBTAPOQACGOJSL-UHFFFAOYSA-N 415.489 5.303 0 50 HKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCC[C@]2(CCC[C@H]2O)C1 1704339829 OUSIRIAORZRKMO-AOYPEHQESA-N 405.538 5.544 0 50 HKAA Clc1cc(Cl)c2nc(CN(Cc3ccccc3)[C@@H]3CCCC34CCC4)cn2c1 1875357876 ZZACZJGUWJAXDB-OAQYLSRUSA-N 414.380 6.366 0 50 HKAA C[C@@H](Cc1cncc2ccccc12)C(=O)O[C@H](C(=O)c1ccsc1)c1ccsc1 2325861942 DFKWMRGSQCRASR-NYHFZMIOSA-N 421.543 5.704 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 666519 NKPZLWAUKKFCBN-UHFFFAOYSA-N 404.491 5.541 0 50 HKAA Cc1ccccc1N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 1155367 YPDSJOWLKMCXFF-UHFFFAOYSA-N 408.251 5.350 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)COc4ccc(C)cc4C)cc3)nc2c1 1164864 ATBAAMQLVOPDQM-UHFFFAOYSA-N 400.478 5.692 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)N1CCc2ccccc21 2657439 QOVXZSRYHCGXLL-UHFFFAOYSA-N 411.530 5.425 0 50 HKAA Cc1cc(C)n(-c2cc(Oc3ccc(-c4ccccc4)cc3)nc(-c3ccccc3)n2)n1 2810874 XHAAVUMRBBAEMU-UHFFFAOYSA-N 418.500 6.405 0 50 HKAA O=C(Nc1cc(F)ccc1F)c1cc(-c2ccc(Cl)s2)nc2ccccc12 2867746 SAFJRTBVQBRIFJ-UHFFFAOYSA-N 400.837 6.147 0 50 HKAA CCOP(=O)(OCC)[C@H](Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1 2870292 WCVPKQIJKAJDCT-KRWDZBQOSA-N 404.230 6.076 0 50 HKAA O=C(Nc1ccccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2883289 PKHHMIXWYDPFLI-UHFFFAOYSA-N 417.292 5.342 0 50 HKAA CC(C)(C)c1ccc([C@H](CC(=O)O)NC(=O)COc2ccc(Cl)cc2Cl)cc1 3626523 QFRBYLDZVLBHOF-KRWDZBQOSA-N 424.324 5.002 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1cccc2c(Cl)cccc12 4759871 XRDXHNUEBOWDDW-UHFFFAOYSA-N 409.942 5.220 0 50 HKAA Clc1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccco4)SC3)o2)c(Cl)c1 9119578 YXOJAUGYBOWOHL-UHFFFAOYSA-N 417.277 5.463 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@H](C(=O)c2cccs2)C1 12299213 PWWPKDHNQIGAMG-HNNXBMFYSA-N 400.931 5.460 0 50 HKAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc(F)cc4)CC3)c2)c1 12387681 MCJPFHXIJXJRMQ-UHFFFAOYSA-N 418.512 5.352 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@@H](C(=O)CC(C)C)C1 12438925 LBPFLZFQZIQGKX-QGZVFWFLSA-N 408.464 5.496 0 50 HKAA Fc1ccc(-c2nc3cc4c(cc3cc2CNCc2ccccc2F)OCO4)cc1 12727005 ARBGWXFPNMJIFM-UHFFFAOYSA-N 404.416 5.199 0 50 HKAA Clc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc4ncccc34)C2)cc1 19792607 POUQQYZFZJVBBS-IBGZPJMESA-N 402.929 5.658 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(c4cccc(Cl)c4)CC3)ccc21 55543105 NLCQYACKRCWRMH-UHFFFAOYSA-N 403.957 5.790 0 50 HKAA CC(C)=CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(C(F)(F)F)cc3)oc12 207793824 OXHMDMVBLQNMGP-UHFFFAOYSA-N 406.356 5.104 0 50 HKAA 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 253497602 WQLVFSAGQJTQCK-HDMNLDITSA-N 414.630 5.714 0 50 HKAA CCCCn1nc(C(=O)O[C@H](C)c2ccc(C(C)(C)C)cc2)c2ccccc2c1=O 1875342963 BCDJHLWKCRNENR-QGZVFWFLSA-N 406.526 5.412 0 50 HKAA COCCOc1cccc(-c2nc(C(C(C)C)C(C)C)n([C@@H]3CCSC3)n2)c1 1875349250 RMKTYSKMJYFRFZ-GOSISDBHSA-N 403.592 5.044 0 50 HKAA CCC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccccc3-c3ccccc3)C2)c2cccc(=O)n21 2356152827 BUKYXSLXLSGSLT-IMSXRSKXSA-N 412.533 5.116 0 50 HKAA Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1cccs1 692604 ZFHGGQHYLMUKSK-UHFFFAOYSA-N 422.550 5.624 0 50 HKAA COc1cc(/C=C/C(=O)Nc2cccc(C)c2)ccc1OCc1ccc(Cl)cc1 942454 ZSZYDRYJSRFJFA-UKTHLTGXSA-N 407.897 5.888 0 50 HKAA CC(C)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)o2)cc1 1124095 YQMMHTGGFPLERY-UHFFFAOYSA-N 417.534 5.668 0 50 HKAA COc1ccc2nc(NC(=O)c3cc(Br)c(C)c(C)c3C)sc2c1 1158603 MMSPBPVNCQYMMA-UHFFFAOYSA-N 405.317 5.245 0 50 HKAA Cc1csc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)n1 1201026 IWWICXBCWYNCSY-UHFFFAOYSA-N 424.323 5.682 0 50 HKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c(C(=O)Nc3ccc(F)cc3)sc2n1 1446081 HGMOACPPIVCGIR-UHFFFAOYSA-N 419.481 5.557 0 50 HKAA O=C(Cc1ccccc1)N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2054239 INXGQZGQVLGBLJ-IBGZPJMESA-N 407.728 5.307 0 50 HKAA Cc1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccccc2)cc1C 2870593 ZZJQKYOEZUWTMX-QFIPXVFZSA-N 415.876 5.813 0 50 HKAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccc3ncccc13)C2 12055851 IBGDKSDZTWJRBT-UHFFFAOYSA-N 416.908 5.655 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2c(F)cccc2F)CC1 12308250 ZEBUVWVVCOBGPN-UHFFFAOYSA-N 423.463 5.003 0 50 HKAA Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2Cl)n1 12595798 VQOWXFRZSBIEEC-HSZRJFAPSA-N 401.897 5.313 0 50 HKAA COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1OC 12657400 CPZTYNWOPDNBNL-OAQYLSRUSA-N 423.490 5.029 0 50 HKAA biogenic O=C(Nc1ccc2ccccc2c1)C1CCC(C(=O)Nc2ccc3ccccc3c2)CC1 13628030 LNQSMXGTAULMEZ-UHFFFAOYSA-N 422.528 6.377 0 50 HKAA O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)[C@H]1CC=CC[C@H]1C(=O)O 17082879 QVTFWVLBZLKRIL-ZWKOTPCHSA-N 404.491 5.083 0 50 HKAA COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 19924506 RIQNQVULWAGZSW-GGAORHGYSA-N 418.880 5.369 0 50 HKAA Brc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1 44069405 NKCKVJVKWGWKRK-UHFFFAOYSA-N 400.319 7.586 0 50 HKAA in-vitro CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NCCC(c1ccccc1)c1ccccc1 229850161 DHJHVSUPQKWXTJ-YQIMAOPZSA-N 417.549 5.018 0 50 HKAA CCCCCCC1=NN2[C@H](c3ccc(Br)cc3)Oc3ccccc3[C@H]2C1 245237010 AYYGBVVORHXHFQ-IRLDBZIGSA-N 413.359 6.614 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(SC)cc2)cc1 245241826 QJZDLKHYCOZPOP-UPVQGACJSA-N 402.519 5.659 0 50 HKAA C[C@@H]1C[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C[C@H]1OC(=O)c1ccccc1 253499501 FODHMRRHZAVFBM-BNEHXMSISA-N 408.582 6.070 0 50 HKAA O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@@]1(c1ccccc1)[C@@H]1C[C@H]12 257358842 WTJXXDASZCAODF-ZWHQYRDASA-N 424.543 6.706 0 50 HKAA COc1ccc(-c2nc(-c3ccc(C)cc3)c(NC(=O)c3ccco3)s2)cc1OC 1857799005 JIDWHMCTCGKITD-UHFFFAOYSA-N 420.490 5.648 0 50 HKAA CCC[C@@H](C)Cc1nc(-c2ccc(N3CCCCC3)cc2)nn1[C@H](C)C(F)(F)F 1875347919 WFEJZIIXUYENGI-IAGOWNOFSA-N 408.512 6.037 0 50 HKAA CC(C)c1ccc([C@@H](C)n2nc(-c3cscn3)nc2-c2ccn(C(C)C)n2)cc1 1875349187 PQYSCWNCMQLSMU-MRXNPFEDSA-N 406.559 5.579 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(C)c2)cc1 856904 VSQRNEUSSTZOHV-UHFFFAOYSA-N 403.522 5.367 0 50 HKAA O=C(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1213634 OCXBCROIZFOVSL-NRFANRHFSA-N 402.874 5.267 0 50 HKAA COc1ccccc1NC(=O)c1cc(Br)cc(Cc2ccccc2)c1O 2506196 RLYWYFXEAQIVHB-UHFFFAOYSA-N 412.283 5.006 0 50 HKAA O=C(Nc1ccc2c(c1)oc1ccccc12)NC1c2ccccc2Oc2ccccc21 4779414 YWIQFOWYUNSFHL-UHFFFAOYSA-N 406.441 6.603 0 50 HKAA CCC[C@@H](NC(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C)C12CC3CC(CC(C3)C1)C2 7262958 SDGKYZQPJQEYJZ-DDLCOGFTSA-N 411.512 5.273 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1)Nc1ccccc1F 11935400 JFIDVALOTPEFJZ-GOSISDBHSA-N 412.553 5.227 0 50 HKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC([C@H](O)c2cccs2)CC1 12757646 GRMDQSRIYWEOKJ-DEOSSOPVSA-N 418.562 5.810 0 50 HKAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OCC3CCC3)cc2)C2CC2)cc1OC 15003985 IPXCAIYAZFKMIY-OQLLNIDSSA-N 421.537 5.087 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 17265258 MQEQQQJLFSWUCV-FYYLOGMGSA-N 419.322 6.000 0 50 HKAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CC[C@@H](C2CCCCC2)C1 20327156 OWAJNMYIXNWXEZ-OAHLLOKOSA-N 406.885 5.089 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3ccc4cccnc4c3)C2)n1 20916681 PWCLHAHIGXLBDG-QFIPXVFZSA-N 412.512 5.519 0 50 HKAA O=C1[C@@H](c2ccccc2)c2ccccc2N1N(Cc1ccccc1)Cc1ccccc1 96545084 HJTFINCEJWGLIC-MHZLTWQESA-N 404.513 5.783 0 50 HKAA O=C1CS[C@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccccc1 628004 GCUBTZGPNOGQHX-RUZDIDTESA-N 411.530 5.314 0 50 HKAA CCC(=O)N(CC[C@@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856830 VQQSZBVUKRUMRS-NOZRDPDXSA-N 423.597 5.813 0 50 HKAA biogenic COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccccc2Cl)c1 1109990 QKOUQYPUIUCYHW-UHFFFAOYSA-N 403.869 5.454 0 50 HKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2Br)c2ccccc2)cc1 1865151 PTXXRBALGIQSCO-NRFANRHFSA-N 409.279 5.539 0 50 HKAA Clc1ccccc1CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 2184874 HMIUDEGQGNYGOY-UHFFFAOYSA-N 416.937 5.974 0 50 HKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1 2578198 FIRJBEKJWXNEIG-UHFFFAOYSA-N 409.485 5.812 0 50 HKAA CC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2578217 LAWWMXLMTCAGAB-RUZDIDTESA-N 409.485 6.029 0 50 HKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc(C)c1CC 2747415 DUAVGQCDFQVYEJ-UHFFFAOYSA-N 416.326 5.120 0 50 HKAA Cc1ccc(OCn2ccc(C(=O)Nc3nc4ccc(Cl)cc4s3)n2)c(C)c1 2795476 NVEKDLVEKPJVMU-UHFFFAOYSA-N 412.902 5.052 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1 3100791 QZGYZZPIUKKSHP-UHFFFAOYSA-N 424.913 5.136 0 50 HKAA C1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 4284525 MXYLLYBWXIUMIT-ZONZVBGPSA-N 416.517 5.287 0 50 HKAA COc1cc(C(=O)Nc2ccc(Cl)cn2)ccc1OCc1ccc(Cl)cc1 5091481 PVIIVFZIMVMXQH-UHFFFAOYSA-N 403.265 5.228 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccs3)CC2)c1 11842219 ZTUBOMBDUIGPQL-UHFFFAOYSA-N 406.551 5.274 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cc2n(n1)C[C@@H](c1ccc(Cl)cc1)OC2 169759784 IYUZXBGBTXPEBW-IBGZPJMESA-N 402.281 5.022 0 50 HKAA CO[C@@H]1CCC[C@@]12CCCN(Cc1c(-c3c(Cl)cccc3Cl)noc1C)C2 1704303037 WAYCAKIEKUOZRJ-NQIIRXRSSA-N 409.357 5.738 0 50 HKAA CCOc1ccccc1-n1c(SC[C@@H]2CCC[C@H](C)C2)nc2ccccc2c1=O 2325866934 FHGLOASSPQYOTH-ZWKOTPCHSA-N 408.567 5.703 0 50 HKAA c1ccc(-c2nc(SC[C@@H]3COc4ccccc4O3)oc2-c2ccccc2)cc1 851164 AHCBYFVVEKOMKE-IBGZPJMESA-N 401.487 5.941 0 50 HKAA CCC(=O)Nc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)cc1 1129144 ISYQWCHCUVJWRK-UHFFFAOYSA-N 421.353 5.430 0 50 HKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 1293889 KCYKLNHRIZPQJF-ZDUSSCGKSA-N 416.934 5.928 0 50 HKAA O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2[C@H]1c1c[nH]c2ccccc12 1504815 YCOHEPDJLXZVBZ-DEOSSOPVSA-N 400.503 5.074 0 50 HKAA Cc1cccc2c1NC(C)(C)c1sn(-c3ccc(C(F)(F)F)cc3)c(=S)c1-2 2060919 BUHMXYIYULARKK-UHFFFAOYSA-N 406.498 6.923 0 50 HKAA O=c1cc(-c2ccccc2)c2cc3c(-c4ccc(-c5ccccc5)cc4)coc3cc2o1 2126276 ZHDSKWHIJAUKPS-UHFFFAOYSA-N 414.460 7.540 0 50 HKAA biogenic Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 2906694 KJOFRBHOYATSNQ-HXUWFJFHSA-N 410.344 6.555 0 50 HKAA CC(C(=O)Nc1cccc(NC(=O)c2ccccc2)c1)(c1ccccc1)c1ccccc1 2936851 DHGBHBDNGKGHKJ-UHFFFAOYSA-N 420.512 5.884 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(Cl)cc1 2976205 HENKFWYNEHWGPR-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA Cc1cc(NC(=O)c2ccc(CSc3ccccc3)cc2)ccc1Br 2994637 WRVPBXDDQYOCGS-UHFFFAOYSA-N 412.352 6.302 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2Cl)cc1 4715917 IHYQKMQDWLIEQQ-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)CC(C)C)c3)oc2C)c1C 11788552 KEPYMYUXZOSGOF-UHFFFAOYSA-N 419.525 5.181 0 50 HKAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CCC[C@H](c2ccccc2)CC1 11936322 QUHNVIUKYQAMAI-IBGZPJMESA-N 401.535 5.473 0 50 HKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 12751203 SHKFKTCOJOQRNU-QGZVFWFLSA-N 407.407 5.257 0 50 HKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1ccc(Br)cc1 13331272 YSQGBMATSFNWKU-UHFFFAOYSA-N 417.282 5.094 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1 17147517 ODPXAXKJOKJOEX-UHFFFAOYSA-N 419.304 5.010 0 50 HKAA O=C(O)[C@@H]1C[C@H](C2CCCCC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 35529526 CRUQGOIDPMKBGN-UUOWRZLLSA-N 419.521 5.291 0 50 HKAA Clc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)c(Cl)c1 100727312 IGAYGXZEFIYMID-MRXNPFEDSA-N 422.113 5.403 0 50 HKAA C[Si]1(C)C(Br)=C(c2ccccc2)C(c2ccccc2)=C1Br 196056731 XLVXIPAEFXBVBF-UHFFFAOYSA-N 420.220 6.399 0 50 HKAA in-vitro CCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCC)CC3)cc2)cc1 245189339 XJXZINVAFYRYRN-HZCBDIJESA-N 408.582 7.549 0 50 HKAA Cc1cc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)cc1Br 1857799016 KBSHQWXVGKZGJJ-UHFFFAOYSA-N 411.251 5.196 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccccc3OC(F)(F)F)o2)nc1-c1ccccc1Cl 1875365525 PTVDDTRIORXTMW-UHFFFAOYSA-N 418.802 6.864 0 50 HKAA Clc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1 951373 OCXAZHNJPZLRDJ-UHFFFAOYSA-N 422.941 5.592 0 50 HKAA CSc1ccccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073695 ADWDBKLMHUUGTL-UHFFFAOYSA-N 405.910 5.924 0 50 HKAA O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2 1081032 QNUWKHSMRKHVTB-UHFFFAOYSA-N 410.926 5.324 0 50 HKAA Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1C 1170946 URLIVJJSKXKCQO-OJKWPBSESA-N 407.513 5.048 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1 1204131 WKECGRBEDKDQGT-UHFFFAOYSA-N 406.869 6.108 0 50 HKAA CC[C@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 1245362 AGBGPZBVVPKMTG-AWEZNQCLSA-N 410.543 5.891 0 50 HKAA COc1cccc(C(=O)Oc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)c1 2256507 ROAFBESFZJIPID-UHFFFAOYSA-N 406.821 5.341 0 50 HKAA biogenic Cc1ccc(SCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1 2824404 INQGMHJPVLHFAG-UHFFFAOYSA-N 412.584 6.080 0 50 HKAA CCOc1ccc(C2=NN(c3cccc(Cl)c3)[C@H](c3ccc(OC)cc3)C2)cc1 4957747 CMHFFTPOHWLPFX-DEOSSOPVSA-N 406.913 6.103 0 50 HKAA Cc1ccc(NC(=S)N/C=C(\c2ccccc2)[S@@](=O)Cc2ccccc2)c(C)c1 5570752 CJSDAIJCUJJYKE-DGBUWDJXSA-N 420.603 5.537 0 50 HKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCCC1)O2 5740218 FUAJTTSBRFIAJX-QHCPKHFHSA-N 402.925 6.697 0 50 HKAA CCCCN(C)C(=O)c1cc(NC(=O)c2ccccc2)cc2ncn(C3CCCC3)c12 11786220 YAIDBQOJGFZPDJ-UHFFFAOYSA-N 418.541 5.276 0 50 HKAA Cc1c[nH]c(CN2CC[C@@H](c3ccccc3C(F)(F)F)Sc3ccccc32)n1 14986684 KFKLRXJXEXHSFQ-SFHVURJKSA-N 403.473 5.981 0 50 HKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2cnc(-c3ccccc3C)nc2)C1 55575973 XSZAUCRPZOGUAM-HXUWFJFHSA-N 417.578 5.269 0 50 HKAA Cc1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 90378471 ZLCMXHALWTYHOY-UHFFFAOYSA-N 415.128 6.617 0 50 HKAA in-vitro CC1(C)CCC(CN2CCN(C(=O)OC(C)(C)C)CC2)=C(c2ccc(Cl)cc2)C1 114017782 ZGQXNVGCEUEJOC-UHFFFAOYSA-N 419.009 5.856 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348645 HPFCPAKTUUKKCP-YNBSVXQHSA-N 416.690 7.809 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccccc3Br)cc2)cc1 957940 KJIAEPSCNLDZPN-UHFFFAOYSA-N 410.267 5.229 0 50 HKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1085196 NAQDNMJCCHBQLE-QWHCGFSZSA-N 423.123 5.290 0 50 HKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1159974 KMBUTSDNBWUFHE-UHFFFAOYSA-N 422.628 5.447 0 50 HKAA COC(=O)c1cc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)c(C)o1 2109480 LWPWGTUCFBUWSN-UHFFFAOYSA-N 424.836 5.380 0 50 HKAA biogenic Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccc(Cl)c(Cl)c1 2734234 XPVTUZMRQXWJMB-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA CCCCCC(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1OC 2873686 RMPXGJJVWNWOQW-UHFFFAOYSA-N 413.568 5.365 0 50 HKAA Brc1ccc(-c2nc(N3CCCCC3)nc3c2CCc2ccccc2-3)cc1 2931110 KHNLKZWQJSSTET-UHFFFAOYSA-N 420.354 5.662 0 50 HKAA COc1ccc(-n2c(/C=C/c3c(C)n(C)c4ccccc34)nc3ccccc3c2=O)cc1 4419842 VDDWAAYNJMOWSM-WUKNDPDISA-N 421.500 5.365 0 50 HKAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@H](C)C2 4651318 DWXGVDQDTTVSLA-IOAHRDFVSA-N 415.599 5.595 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccc(Cl)cc1 6145362 YYBCLWTXOTXLNN-UHFFFAOYSA-N 416.955 5.342 0 50 HKAA Cc1cc(C(=O)Nc2cccc3c(NC(=O)c4csc(C)c4)cccc23)cs1 6527833 KHQRITUPVHRFRS-UHFFFAOYSA-N 406.532 6.084 0 50 HKAA Cn1c(-c2ccc(Br)cc2)cc(-c2ccccc2)c(-c2ccccc2)c1=O 6720120 OCPMAKWAHINSDP-UHFFFAOYSA-N 416.318 6.149 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccccc3)C2)cc1 11843855 WLQKDTPCGQCODL-QFIPXVFZSA-N 400.522 5.213 0 50 HKAA Cc1ccc(CN2C[C@@H]3C[C@@H](c4cn(C(C)C)c5ccccc45)N4CCC[C@@]34C2=O)o1 12308495 DUAHJXVLSBNBLI-YLORPAJWSA-N 417.553 5.062 0 50 HKAA CSc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 13320020 VHKSHQJWQFRKGS-UHFFFAOYSA-N 410.370 5.065 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@H]3c1ccccc1 13961580 QAFIBULKQKIMQE-DEOSSOPVSA-N 403.526 5.166 0 50 HKAA COc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)ccc1OCc1ccc(C)cc1 15010664 LSRXDZHYJYGHJP-MTJSOVHGSA-N 411.523 5.275 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(Cl)c(F)c1 169822330 RVWINZZAKLQMEB-UHFFFAOYSA-N 420.588 5.930 0 50 HKAA O=C(NCc1ccncc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 245310681 JSCCSZCZIMJDCI-RAAUGIHRSA-N 409.533 5.308 0 50 HKAA C[C@@H]1C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1 248088077 LRIHIWBTHWOYBB-MOGMISEOSA-N 402.581 8.161 0 50 HKAA C[C@@H](NCc1ccnc(OC2CCOCC2)c1)c1ccccc1SC(C)(C)C 252478401 ALMROEMEZDLZHM-QGZVFWFLSA-N 400.588 5.381 0 50 HKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)O[C@H](c1ccccc1)[C@H](C)c1ccccc1 257347910 YPMQXOFDCXSPCT-AZFDIOMUSA-N 408.582 6.552 0 50 HKAA CCC1(CC)CC(C)(C)c2c1cc1c(c2Br)C(C)(C)CC1(CC)CC 263615714 DTVNULIVVOTHAI-UHFFFAOYSA-N 405.464 7.927 0 50 HKAA in-vitro CN(C)CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2cccc(Cl)c2)cc1 888095696 BRNCPNIDTGXIKB-QHCPKHFHSA-N 421.928 5.052 0 50 HKAA COc1cccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1 824656 BGLSOFRVASDQKE-KRWDZBQOSA-N 415.320 5.583 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(-c2cccs2)nc2ccccc12 995311 YMRFIUFBCGOJDX-UHFFFAOYSA-N 422.509 7.008 0 50 HKAA CC(C)(C)NC(=O)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1 1060929 YFSAWADMOIMJLP-UHFFFAOYSA-N 400.522 5.376 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(C)c4)cc3)nc2c1 1174129 KHQKGTUPBUHBCP-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(N2C(=O)c3ccccc3C2=O)c1 1188706 RXYILHSINJFCJI-UHFFFAOYSA-N 411.244 5.046 0 50 HKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2NC3(C)C)cc1 1866864 ZECWLOUCXPVNAH-UHFFFAOYSA-N 410.564 6.081 0 50 HKAA Cc1sc(NC(=S)NC(=O)c2ccccc2)nc1-c1ccc(CC(C)C)cc1 2731699 KCYIPWPITAWTHY-UHFFFAOYSA-N 409.580 5.444 0 50 HKAA Cc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)cc1 2814133 JRJMBQCIJBDRIL-UHFFFAOYSA-N 403.301 5.252 0 50 HKAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC 2830126 HAFJTYMZBSHRBH-NSHDSACASA-N 411.354 5.642 0 50 HKAA COc1ccc(C2=C[C@H](c3ccccc3)[C@H](C(=O)C(C)(C)C)C(C(C)(C)C)=C2)cc1 2898644 NEYKOHBXESCUFS-NOZRDPDXSA-N 402.578 7.080 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccc(Cl)cc1Cl 4828995 SWQHOBDESMGFEJ-UHFFFAOYSA-N 400.221 5.556 0 50 HKAA COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc(OC)c1OC 4838638 CAIGXWJTRAUCIU-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)cc1 4854166 NBABRPBLANKHGQ-UPVQGACJSA-N 404.897 5.899 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(C(C)(C)C)cc1 5500071 FICIGJXTRMGEQY-UHFFFAOYSA-N 408.571 5.302 0 50 HKAA Clc1cccc(C2=Nc3cc(Br)ccc3NC(c3cccs3)=N2)c1 8613089 ILDHKEVZMXSCML-UHFFFAOYSA-N 416.731 6.115 0 50 HKAA aggregator COc1ccc(NC(=O)CC[C@H]2CCCN(C/C=C/c3ccco3)C2)cc1Cl 12573994 PSIAJRNSCZFTGH-ZNNBYXKUSA-N 402.922 5.086 0 50 HKAA CCCCOc1ccc(CNc2ccc(C(=O)Nc3nccs3)cc2)cc1OC 170616120 BFRAHFURXFVDGC-UHFFFAOYSA-N 411.527 5.195 0 50 HKAA CC(C)(C(=O)O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1 253185177 OYYUBDKZAYPZCF-HSZRJFAPSA-N 415.489 5.377 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 1772491925 YYJQALYDDZZWSF-YTLSHJCOSA-N 400.603 5.335 0 50 HKAA CC(C)N(C)C(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356166040 ULAMLOKEYGTVBC-UHFFFAOYSA-N 418.518 5.110 0 50 HKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 1000071 UXNPTRWYGDPLHP-OAHLLOKOSA-N 418.324 5.261 0 50 HKAA Cc1cccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)c1 1813695 YXKACPSGVJAHNF-UHFFFAOYSA-N 420.969 5.647 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(-c2ccccc2)cc1 2936710 PYYKSQYQKZGTOL-UHFFFAOYSA-N 406.441 6.120 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 2977584 JIGGFOWVVLRQGJ-HNNXBMFYSA-N 416.304 5.978 0 50 HKAA CCn1c(-c2ccc(OC)c(F)c2)cs/c1=N\c1ccc(Br)cc1 5093175 CFDFEOJGJJEAPV-UZYVYHOESA-N 407.308 5.379 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3ccc(Cl)c(C)c3n2)cc1 6489958 CJUWHYLMZIBTKA-IAGOWNOFSA-N 420.984 6.544 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 6857614 WQLVFSAGQJTQCK-VKROHFNGSA-N 414.630 5.714 0 50 HKAA biogenic,in-vitro CSc1ccccc1C(=O)NC[C@H]1Cc2cc(-c3ccccc3C(C)=O)ccc2O1 12154476 LUBCFKABEIJPHP-LJQANCHMSA-N 417.530 5.012 0 50 HKAA CCc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)cc1 20603179 CUYHSNLITDDFOE-UHFFFAOYSA-N 419.475 6.474 0 50 HKAA Cc1ccc(NC(=O)OC[C@H]2C[C@H]3C=C[C@H]2C3)cc1NC(=O)OC[C@@H]1C[C@H]2C=C[C@H]1C2 229818006 JGRJEHXNIXINLI-ZWJSTQBLSA-N 422.525 5.516 0 50 HKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc2cc(Br)ccc12 261507985 OPIBVDODUWQCHY-UHFFFAOYSA-N 423.307 5.674 0 50 HKAA Cc1ccc(-c2nc(NCc3ccc(F)cc3)c3oc(-c4ccccc4)nc3n2)cc1 825182750 PXKMHYHBZJZYHS-UHFFFAOYSA-N 410.452 6.011 0 50 HKAA Cc1noc([C@H]2CCCCN2Cc2cccc(OCc3c(F)cccc3Cl)c2)n1 825301312 WEKKRYLJQOHVSX-OAQYLSRUSA-N 415.896 5.477 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 724627 GZWSVZYVBCCEIH-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cc(NC(=S)NCc2ccc(Cl)cc2)nn1Cc1ccc(Cl)cc1 1119110 BIVMNWWPNSJTNQ-UHFFFAOYSA-N 405.354 5.033 0 50 HKAA CCc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Br)cc1 1141021 DEZLXIBHNBHPJF-UHFFFAOYSA-N 423.310 5.516 0 50 HKAA O=C(Nc1ccc(Br)cc1F)c1cc(-c2ccccc2)nc2ccccc12 1188093 ZAUCKEXNIJSXAZ-UHFFFAOYSA-N 421.269 6.056 0 50 HKAA Cc1nc(Oc2ccc(F)cc2)c(C(=O)NCc2ccccc2Cl)c(C)c1Cl 2192401 VIUOLPBFUMPNFN-UHFFFAOYSA-N 419.283 5.867 0 50 HKAA COC(=O)c1ccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2213012 XBDNBCQTDLLLTO-UHFFFAOYSA-N 420.848 5.479 0 50 HKAA O=C(CCC(=O)OCC(Cl)=C(Cl)Cl)Nc1ccc(Cl)cc1Cl 2495593 MDUVXRCDJZUAEW-UHFFFAOYSA-N 405.492 5.141 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)c1cccc(Cl)c1 2830622 FGOSSYGLVJYSMH-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@@H]3c1ccc(F)cc1 9969742 LMTPFXAGZKDCPS-XMMPIXPASA-N 421.516 5.305 0 50 HKAA Cc1ccc(CN2CCC(n3c(CCc4ccccc4)nc4cccnc43)CC2)s1 11786741 VGKHIWQFFYOPSV-UHFFFAOYSA-N 416.594 5.424 0 50 HKAA Clc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@H]3[C@@H](c4ccccc4)N23)cc1 25504195 LYDNKZCLCAPWHA-CHJIAWOGSA-N 423.741 6.030 0 50 HKAA CC(C)Cn1cnc2c(c(-c3ccccc3)c(-c3ccccc3)n2Cc2ccco2)c1=N 100562580 BQTKBBVVGSBWKU-UHFFFAOYSA-N 422.532 5.949 0 50 HKAA CCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccc(F)cc3)C[C@@H]21 169685673 HLJZQDKEDAJTRD-URXFXBBRSA-N 422.887 6.120 0 50 HKAA O=C(Nc1ccccc1Oc1ccccc1)c1cc(Br)ccc1Cl 225071603 ONVHGTMBQNLQNN-UHFFFAOYSA-N 402.675 6.147 0 50 HKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1F 1857798449 HGRKYIIBORAIQW-IRXDYDNUSA-N 419.477 5.915 0 50 HKAA Cc1cc(C)cc(NC(=O)COc2ccc3c(C)c(-c4ccccc4)c(=O)oc3c2)c1 1871454026 FERNOLKPHPFEKF-UHFFFAOYSA-N 413.473 5.403 0 50 HKAA O=C(Nc1cccc(Cl)c1)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 1875305407 CQJZDQCVKKMHFZ-MRXNPFEDSA-N 400.853 5.681 0 50 HKAA O=C(NCCc1ccccc1)c1ccccc1NC(=O)c1ccc2c3c(cccc13)CC2 1107055 VXBIRMQBURZVEO-UHFFFAOYSA-N 420.512 5.163 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C)cc2)cc1OC 1175804 UHPWRZYIFXRGRA-UHFFFAOYSA-N 413.477 5.117 0 50 HKAA c1ccc(CSc2nnc3c(n2)O[C@H](c2cccs2)Nc2ccccc2-3)cc1 2878242 IFZWWUMVLPNTTE-LJQANCHMSA-N 404.520 5.396 0 50 HKAA Cc1n[nH]c(C)c1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 20992959 LYBUGUDOPSNIAZ-UHFFFAOYSA-N 423.923 5.004 0 50 HKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCc1cccnc1 34343514 BUWVEXMRBAWBPJ-KUBAVDMBSA-N 419.609 7.603 0 50 HKAA in-vitro O=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2[C@H]1c1ccccc1 49582809 KFZPWKYCTWLVSI-OAQYLSRUSA-N 421.294 5.017 0 50 HKAA CC[C@H]1[C@H](O)[C@@H]2[C@H]3CC[C@@H]([C@@H](C)CCC(=O)O)[C@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O)C[C@@H]12 1857790198 ZXERDUOLZKYMJM-AUZDZWGRSA-N 420.634 5.114 0 50 HKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 713437 LGMBHOSCGBSFSW-ZQFKLAOWSA-N 413.904 5.219 0 50 HKAA CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(Br)cc2)cc1 713763 BDBNAQFDRAHHEQ-OAQYLSRUSA-N 423.310 5.619 0 50 HKAA c1ccc(-c2nc(SC[C@H]3COc4ccccc4O3)oc2-c2ccccc2)cc1 851163 AHCBYFVVEKOMKE-LJQANCHMSA-N 401.487 5.941 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 1185914 DEABNGKCZKGBJW-UHFFFAOYSA-N 415.276 5.263 0 50 HKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(OCc2ccccc2)c1 1188974 IISMSHBSKNNVFF-UHFFFAOYSA-N 421.456 5.721 0 50 HKAA COc1ccc([C@@H]2C=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1OC 1199607 QQKWDFATPGIASE-QHCPKHFHSA-N 414.505 5.405 0 50 HKAA CCCCc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 2736205 XNJXUALRPYAAFE-UHFFFAOYSA-N 410.517 6.505 0 50 HKAA O=C(COc1ccc(Br)cc1Cl)Nc1cc(Cl)cc(Cl)c1 2878374 AGFRGANDHKLBLX-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(-c3ccc(F)cc3)o2)sc2c1CCCC2 2969552 XRQSOAXSGKXBAG-UHFFFAOYSA-N 413.470 5.455 0 50 HKAA N=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccccc1F 8867803 FFEJGMPPQQKOBV-PEODKBGFSA-N 422.456 5.599 0 50 HKAA CCc1cc(CNCc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)on1 12385504 IFGLHPARKPEAAR-UHFFFAOYSA-N 412.493 5.185 0 50 HKAA Cc1c([C@H](C)NCc2cnn(-c3ccccc3)c2)cnn1-c1cccc2ccccc12 12744838 GNAJUHYDDGTDRZ-IBGZPJMESA-N 407.521 5.370 0 50 HKAA Cc1ccc(COc2ccc(Br)cc2/C=C2/SC(=S)N=C2O)cc1 15856177 PWUOHNOVLXEVPF-CXUHLZMHSA-N 420.353 5.666 0 50 HKAA Fc1ccccc1[C@@H](NCCc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20178352 UBBKHPPSXJIFMA-OAQYLSRUSA-N 407.876 5.451 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(C)s4)nc32)cc1 20602868 LSGNSOMLQKLXRA-UHFFFAOYSA-N 411.477 6.281 0 50 HKAA c1ccc(COc2ccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)cc2)cc1 22078124 HEEBMNBDQIYJIB-SVBPBHIXSA-N 404.598 5.495 0 50 HKAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCC2)cc1 32622187 COPKJUHMOZUUAO-JOCHJYFZSA-N 423.944 5.124 0 50 HKAA Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1ccc2c(ccn2Cc2ccccc2)c1 225458446 KFYQEUIVWPQKSC-UHFFFAOYSA-N 423.516 5.599 0 50 HKAA O=C(N[C@H](c1ccccc1)[C@H]1CCCc2ccccc21)c1cnoc1Cc1ccccc1 2325825691 ZIXGKIUZIZEFHM-RPLLCQBOSA-N 422.528 5.857 0 50 HKAA COc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc(Br)c1OC 812893 WAWDHBJYONLCMT-MRXNPFEDSA-N 412.283 5.094 0 50 HKAA COc1ccccc1[C@H](CC(=O)Nc1ccc(C)c(C)c1)c1ccc(OC(C)C)cc1 1130425 LMNIDDNBRJVNKK-RUZDIDTESA-N 417.549 6.260 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCCc1ccccc1 1134507 OJUCZIHKSIGGDZ-UHFFFAOYSA-N 424.953 5.043 0 50 HKAA Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(Cl)cc1C 1418703 STWAQHZZBCQKST-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA COc1ccc(-c2csc3ncn(Cc4c(Cl)cccc4Cl)c(=O)c23)cc1 1778445 UBICVEIRXREAMM-UHFFFAOYSA-N 417.317 5.489 0 50 HKAA Cc1cc(C)c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(Cl)c1 1910515 HKBCDMLNTXOABW-UHFFFAOYSA-N 407.941 6.300 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)oc1ccccc12 2186155 VGTCLLUBJWIEHH-GFCCVEGCSA-N 400.261 6.299 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2919702 CRHHECFUWOYVCK-NRFANRHFSA-N 406.555 6.057 0 50 HKAA COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)c1 4091160 SCOMFAPURDHZJH-AVRWGWEMSA-N 414.505 5.228 0 50 HKAA COc1ccc(CC(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1 4866936 BPUDNEKQLLUZEN-UHFFFAOYSA-N 400.503 5.667 0 50 HKAA Brc1ccc(C2=CSC(c3ccccc3)=NN2c2ccccc2)cc1 5736074 XSJQWMAPYRIEDC-UHFFFAOYSA-N 407.336 6.363 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 6721269 KINHZQQPJLFNGR-UHFFFAOYSA-N 407.857 5.339 0 50 HKAA Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1 11842578 AMSWRNRIYJDOIZ-DEOSSOPVSA-N 407.583 5.572 0 50 HKAA Cc1nn(C)c(Cl)c1CN[C@@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 11878773 VFNNZCJRAAYEAT-HXUWFJFHSA-N 411.981 5.032 0 50 HKAA Cc1cc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)[nH]n1 15071752 ATFDQDDBJOVMTJ-UHFFFAOYSA-N 411.509 5.008 0 50 HKAA CCc1cc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)on1 20515122 AOCPCQGOAQOFHB-UHFFFAOYSA-N 410.880 5.172 0 50 HKAA CCn1ccc(CN(c2ccc(C(C)C)cc2)S(=O)(=O)c2cc(C)ccc2C)n1 20614319 BKKXPUGSDPLJLM-UHFFFAOYSA-N 411.571 5.039 0 50 HKAA CCOc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25782173 NQVQBGWJWSOPMY-URXFXBBRSA-N 404.897 5.981 0 50 HKAA COc1ccc2ccc(OCc3nc(C(=O)N4CC[C@@H]4c4ccccc4)co3)cc2c1 67872656 PIPBYGLRAWVHPI-HSZRJFAPSA-N 414.461 5.003 0 50 HKAA Cc1c(CCOC(=O)CC23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1 100476135 PENYLGHILLWZNR-FPMFRTRJSA-N 424.630 5.475 0 50 HKAA O=C(Nc1cccc(Br)c1)C1[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]12)C3(Cl)Cl 101857616 YLNAXLXLRCUAOJ-AAVRWANBSA-N 403.147 5.244 0 50 HKAA CCCCOc1ccc(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1 169754859 STEDCXYIFIXXRQ-UHFFFAOYSA-N 419.525 5.010 0 50 HKAA COc1ccc(NC(=O)C(C)C)c(NC(=O)c2cc(C)nc3c(Cl)cccc23)c1 952874134 XAVSTPJRHMXWOD-UHFFFAOYSA-N 411.889 5.052 0 50 HKAA Cc1nc(-c2ccc(CNC(=O)c3csc(-c4ccc(C(C)C)cc4)n3)o2)cs1 1875329437 WJNOHIQZCKEBLY-UHFFFAOYSA-N 423.563 5.888 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 670426 QOBGWYWFHAFNNK-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)N1CCCc2ccccc21 783909 AFKBZNWFDUCXHR-UHFFFAOYSA-N 420.321 5.115 0 50 HKAA CC1(C)Cc2ccccc2C(CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)=N1 974341 HTVZDJPHXLEEIO-UHFFFAOYSA-N 417.456 5.672 0 50 HKAA CCCc1ccc(Oc2c(C)oc3c(C)c(OCC(=O)OCC)ccc3c2=O)cc1 1154610 UPTDJRAAHDSQRS-UHFFFAOYSA-N 410.466 5.097 0 50 HKAA COc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@@H](c1cccc(Br)c1)N2 1171056 LQTWEDIOPZUNFV-RTBURBONSA-N 404.304 5.255 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C(c1ccccc1)c1ccccc1 1213695 VEXAHRRFSBJFEC-UHFFFAOYSA-N 403.485 6.001 0 50 HKAA CC(=O)N(CC[C@H](c1ccccc1)c1ccc(OC(C)C)cc1)Cc1ccccc1F 1779741 GMCFJJOPOZQPPV-AREMUKBSSA-N 419.540 6.184 0 50 HKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccc(OC)cc1 2107900 LVCIIOVVCCRASN-UHFFFAOYSA-N 423.534 5.760 0 50 HKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)c(Cl)c1 2266555 KJCZOWAPWIFPPX-UHFFFAOYSA-N 417.136 6.675 0 50 HKAA CC[C@@H](C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 2314040 ZKLJDWVUNUUVTO-GFCCVEGCSA-N 403.309 6.723 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)n2)cc1 2891012 IGEPAAOQMXZRSI-UHFFFAOYSA-N 410.882 5.984 0 50 HKAA CCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)sc2c1CCCCCC2 5979985 CKYJRVQHEWINEX-GJZGRUSLSA-N 408.633 5.544 0 50 HKAA CCc1ccc(CN2CCC[C@@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1 11661589 JLSFGMMYORWMNL-HXUWFJFHSA-N 418.537 5.368 0 50 HKAA C[C@H](NC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1)c1nccs1 11767957 WVWIRLDLLHRIIS-NSHDSACASA-N 417.412 5.461 0 50 HKAA c1ccc(COC[C@H]2SC[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1 39143977 IISDOLHHPNAZII-CYXNTTPDSA-N 420.574 5.489 0 50 HKAA CC(C)CCCCCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)OCCCCCCC(C)C 85221291 HORIEOQXBKUKGQ-DNQXCXABSA-N 424.666 7.092 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccc(F)c(F)c2)c1 248243402 KFRXGTAEPNOWOS-URXFXBBRSA-N 422.431 5.224 0 50 HKAA Cc1ccc(C(=O)N2N=C(c3ccco3)C[C@H]2c2ccccc2Br)cc1 328597270 GLDOZFYEGASEGE-IBGZPJMESA-N 409.283 5.342 0 50 HKAA O=C(O)Cc1c(-c2ccccc2)oc2c(O)cc3c(-c4ccccc4)cc(=O)oc3c12 1848443306 FVVPVNPWNIYLPQ-UHFFFAOYSA-N 412.397 5.206 0 50 HKAA COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccccc2Br)n1 1118812 WJAHXFIMYLARCL-UHFFFAOYSA-N 422.282 5.545 0 50 HKAA COc1ccc2oc(=O)c(-c3csc(Nc4ccccc4C(F)(F)F)n3)cc2c1 1184643 OACJZDRTCXFRCN-UHFFFAOYSA-N 418.396 5.688 0 50 HKAA CCSc1nnc(-c2ccc(C)c(NC(=O)c3ccc(F)cc3)c2)c2ccccc12 2410270 HEPIULICUBBDCJ-UHFFFAOYSA-N 417.509 6.109 0 50 HKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1 2577084 BQPQEGUCYBKFTJ-UHFFFAOYSA-N 423.512 6.373 0 50 HKAA Cc1ccc2cc(CN3CC=C(c4ccccc4)CC3)c(=O)n(Cc3ccccn3)c2c1 11790503 PIMKUAPWKDVWMR-UHFFFAOYSA-N 421.544 5.043 0 50 HKAA COc1ccc(CCn2ccc(-c3sc(NCc4ccsc4)nc3C)n2)cc1 14957373 SMJFTIPNLNBPDF-UHFFFAOYSA-N 410.568 5.240 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)cc1O 19228248 GYHIQDAEKWQWJU-RUZDIDTESA-N 402.469 5.169 0 50 HKAA O=C(Nc1ccc(Cl)cc1F)N1CCN(Cc2ccc(Cl)cc2Cl)CC1 20435846 GVUDBFZTNRMHDQ-UHFFFAOYSA-N 416.711 5.136 0 50 HKAA C[C@@H]1CC(C)(C)/C(=C\c2ccc([N+](=O)[O-])cc2)C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]21 43763788 OLKVAOFEXNVLEV-RVUKMNOKSA-N 420.469 5.269 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3ccc(C)o3)C[C@@H]21 169685698 FOEKZMRTFDMFFI-CVDCTZTESA-N 410.420 5.507 0 50 HKAA COc1ccc([C@H](C)N(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 200596879 CTPFEUHAHJYIOJ-AWEZNQCLSA-N 404.432 5.870 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@H]1C[C@H]1c1ccccc1 1857799141 OZNVTAIXKYDGQC-PMACEKPBSA-N 415.880 5.799 0 50 HKAA C[C@@H](NC(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)c1ccc(Cl)cc1 1875305388 CBFKUYRYDONQEK-OMWUSAIZSA-N 410.867 6.055 0 50 HKAA Cc1ccoc1-c1nc(-c2ccc(NC(C)(C)C)cn2)nn1Cc1cc(F)cc(F)c1 1875348072 IEZMTMFNAUKPKC-UHFFFAOYSA-N 423.467 5.445 0 50 HKAA Cc1c(NCC(C)(C)C)cccc1C(=O)N[C@H](C(=O)O)c1ccc(C(F)(F)F)cc1 2325877320 ONVBWEITFCQEMA-SFHVURJKSA-N 422.447 5.028 0 50 HKAA CC1=CC2(CCN(C(=O)c3ccc(C(F)(F)F)cc3C(F)(F)F)CC2)OCC1 2356154090 HUNJARJEJQPTAJ-UHFFFAOYSA-N 407.354 5.066 0 50 HKAA CC(C)(C)c1cc(S(=O)(=O)Nc2cnc3ccccc3c2)cc(C(C)(C)C)c1F 1060742 MMGQGMWVJSZCSR-UHFFFAOYSA-N 414.546 5.770 0 50 HKAA biogenic Cc1ccc(-c2c3c(nc4sc(C(=O)c5ccc(Cl)cc5)c(N)c24)CCCC3)o1 2060055 IAIHQWOYUMFKRM-UHFFFAOYSA-N 422.937 6.210 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 2089926 HFEFSMQCNVSKMF-UHFFFAOYSA-N 411.958 7.155 0 50 HKAA Cc1ccc(OCCSc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 2828101 OFOJSSNGNJTZJU-UHFFFAOYSA-N 414.556 5.278 0 50 HKAA O=C(c1ccccc1)c1ccc(COC(=O)C(c2ccccc2)c2ccccc2)cc1 2872129 AYSMFCCJJUFAJX-UHFFFAOYSA-N 406.481 5.793 0 50 HKAA CCOc1c(Cl)cc(-c2nc3ccc(Br)cc3c(=O)o2)cc1Cl 2879285 HCMPHHILHNRZJN-UHFFFAOYSA-N 415.070 5.323 0 50 HKAA Cc1ccc(-c2nc(NC(=O)c3c(-c4ccccc4Cl)noc3C)sc2C)cc1 9320156 ZJPGBQZRYIHMAB-UHFFFAOYSA-N 423.925 6.296 0 50 HKAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(C[C@H](C)CCC=C(C)C)CC1 12210561 CDZJSAWNTQTAPC-HXUWFJFHSA-N 424.589 5.163 0 50 HKAA COc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)c1OC 25582690 FIZVMBRXJJJMHK-BWKNWUBXSA-N 400.478 5.255 0 50 HKAA COc1ccc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3ccccc3S2)cc1OC 198233278 PVPIUEVXUHMDDF-NRFANRHFSA-N 423.490 5.029 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@@H]3CC[C@]12C 257357194 MORIJPBWWVLFCE-SYYDAFJXSA-N 400.691 7.779 0 50 HKAA CC(C)[C@@H](O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257446953 IOWMKBFJCNLRTC-LOAXNXJKSA-N 402.663 6.360 0 50 HKAA CCCC[C@H](CC)COC(=O)c1ccc(CO)cc1C(=O)OC[C@@H](CC)CCCC 498051304 PCFGQUQZPOHRJV-PMACEKPBSA-N 420.590 5.925 0 50 HKAA Cc1cc(Br)c(O)c(NC(=O)c2sc(C3CCCCC3)nc2C)c1 2325869386 LICPGBFHSNCOCK-UHFFFAOYSA-N 409.349 5.528 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)sc2c1 694502 LGOISSYBLRCHLZ-UHFFFAOYSA-N 405.350 5.479 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)cc1 1188687 PBXNQYHPZXPXJF-UHFFFAOYSA-N 412.536 5.202 0 50 HKAA COc1ccccc1NC(=O)c1cc(Nc2ccc(F)c(F)c2)nc2ccccc12 1418671 WBXHEXGRSZSJMR-UHFFFAOYSA-N 405.404 5.518 0 50 HKAA O=C(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1cccs1 1430074 OKINWAKEPYUQKS-UHFFFAOYSA-N 413.424 5.872 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(F)cc2)cc1 1446660 XXEKAHQVKRBTQR-CXUHLZMHSA-N 413.452 5.339 0 50 HKAA Clc1ccccc1-c1nc(NCc2ccccc2)nc2ccc(Br)cc12 2291849 LGTLEALYRBBRQF-UHFFFAOYSA-N 424.729 6.325 0 50 HKAA NC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCC2 2337928 VLEAMLHHKSKJLM-UHFFFAOYSA-N 411.335 5.110 0 50 HKAA COc1cccc(NC(=O)CSc2ncnc3scc(-c4ccc(C)cc4)c23)c1 2385308 FYGIEUUNURIWMG-UHFFFAOYSA-N 421.547 5.406 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)c3cc(C)ccc3n2)cc1 2735388 FWBCBOPNOCRUNR-UHFFFAOYSA-N 424.544 6.985 0 50 HKAA O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(-c2ccccc2)cc1 2856524 LBJODJRDGQYHPS-UHFFFAOYSA-N 420.537 6.052 0 50 HKAA COc1ccc2cc(Br)ccc2c1CSc1cccc2cccnc12 3176172 XTVRCJWHUCXCBP-UHFFFAOYSA-N 410.336 6.451 0 50 HKAA COc1ccc(OC)c(NC(=O)/C=C/c2cccc(OCc3ccc(Cl)cc3)c2)c1 4542162 RRZQDODCDGQUHK-MDWZMJQESA-N 423.896 5.588 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1 13616529 NBABRPBLANKHGQ-ISKFKSNPSA-N 404.897 5.899 0 50 HKAA CC(C)n1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CCCC2 17092871 KHODSPDEWKKUTP-UHFFFAOYSA-N 421.994 6.551 0 50 HKAA COc1cccc(CCNCc2cc3ccc(SC)cc3nc2-c2cccs2)c1 20206988 KGDIXLKMUODRDD-UHFFFAOYSA-N 420.603 6.026 0 50 HKAA Cc1[nH]c2ccccc2c(=O)c1CNc1nc(C23CC4CC(CC(C4)C2)C3)cs1 67601738 DNVKUGUMMHNTNC-UHFFFAOYSA-N 405.567 5.373 0 50 HKAA O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc2c(c1)oc1ccccc12 2325730987 XHMWISVYEQMOFC-UHFFFAOYSA-N 400.463 5.102 0 50 HKAA C[C@H](Cc1cncc2ccccc12)C(=O)O[C@H](C(=O)c1ccsc1)c1ccsc1 2325861944 DFKWMRGSQCRASR-QRQCRPRQSA-N 421.543 5.704 0 50 HKAA CC(C)(C)NCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3nc12 708905 IOYKSAZNQDWNRZ-UHFFFAOYSA-N 411.347 5.107 0 50 HKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(NC(C)=O)cc3)c1=S)C(C)(C)N2 844592 KWBRABAOPRTIBS-UHFFFAOYSA-N 411.552 5.563 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1OC 851505 GCYHUCBLFAFASO-UTKZUKDTSA-N 402.494 5.296 0 50 HKAA COc1cc(NC(=O)C(C)(c2ccccc2)c2ccccc2)ccc1NC(=O)C(C)C 1057688 CJJQDHRSRJCEFC-UHFFFAOYSA-N 416.521 5.234 0 50 HKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(F)c(Cl)c1 1123928 GLNQUCYGOXIJPC-UHFFFAOYSA-N 408.654 5.412 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](c3ccccc3)C[C@@H]2C)cc1OC 1142755 BSRMAOINXGBMTM-GHTZIAJQSA-N 401.506 5.583 0 50 HKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 12194374 FSUWUULUSKOAJS-XLIONFOSSA-N 401.318 6.297 0 50 HKAA Cc1[nH]c2ccccc2c1C(c1ccc(OCC(=O)O)cc1)c1c(C)[nH]c2ccccc12 15016630 FDQHVZOJFAIGJN-UHFFFAOYSA-N 424.500 5.910 0 50 HKAA CN(Cc1cc2ccccc2s1)C(=O)c1cc(COc2ccc(F)cc2F)on1 19147247 BDRCEXNWLIRKJZ-UHFFFAOYSA-N 414.433 5.019 0 50 HKAA Fc1cccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 25583007 DKRJXBYZGLTOTL-RBBKRZOGSA-N 423.285 5.831 0 50 HKAA Cc1ccc(I)cc1Cc1ccc(-c2ccc(F)cc2)s1 39351846 MGXZKAYHSITHMW-UHFFFAOYSA-N 408.279 6.058 0 50 HKAA in-vitro O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(OC(F)(F)F)cc1 40566648 VNQQSSPRDOAJHA-UHFFFAOYSA-N 421.607 5.313 0 50 HKAA in-vitro C[C@H](c1nc(O)c2c(-c3ccccc3)csc2n1)N1CCC[C@H]1c1cccn1C 242196968 XGOLHSORZMIRMQ-BEFAXECRSA-N 404.539 5.301 0 50 HKAA C[C@@H]1[C@@H](N2C(=O)C3=C(CCCC3)[C@H]2Nc2cccc(C(F)(F)F)c2)CCC[C@H]1C 245253964 VLHAVWYOZFHRAG-UFNANVBGSA-N 406.492 5.981 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349106 LNGLEOIUQBVRRY-DOMICERLSA-N 400.647 6.856 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257349107 LNGLEOIUQBVRRY-GKNLWYFISA-N 400.647 6.856 0 50 HKAA O=C(c1ccc(Oc2ccncc2)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822059 AJZDGXYXLHKOBI-UHFFFAOYSA-N 408.885 5.211 0 50 HKAA O=C(N[C@@H]1CC[C@@H](c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866522 OCRTZUWKUGQEIJ-DEPWHIHDSA-N 403.353 5.875 0 50 HKAA COc1ccc(-c2cc(-c3nccn3C[C@@H](C)OC)cc(Cl)c2OC)cc1F 2356155971 PXIVOHGKPQXMQT-CYBMUJFWSA-N 404.869 5.062 0 50 HKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Br)cc2)c1 1125474 VMFAVZVHFHWFIN-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA Cc1sc(NC(=O)c2cccc(Cl)c2)nc1-c1ccc(Br)cc1 1138981 HMQSEIINOSIZPC-UHFFFAOYSA-N 407.720 5.787 0 50 HKAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2c(Cl)cccc2Cl)NC(=O)N1 1156811 MYSGLTQMJHFXDS-KRWDZBQOSA-N 424.715 5.222 0 50 HKAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1cc(Br)ccc1Cl 2850391 YOZVBRVDOSRLRS-UHFFFAOYSA-N 401.691 6.098 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=S)Nc2cccc3ccccc23)c1C 2858594 AAMRBLFCKAATBF-UHFFFAOYSA-N 400.551 5.819 0 50 HKAA Cc1ccc2cc(CN(C(=O)c3cccc4ccccc34)C3CC3)c(N(C)C)nc2c1 11998284 IFTBDVXPDAPFCB-UHFFFAOYSA-N 409.533 5.567 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C)c1ccccc1 12384995 VVLNDNHZGBIEPT-MQVPCNEGSA-N 414.505 5.269 0 50 HKAA CCCC(=O)Nc1nc2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2s1 12854424 RXSCYTZDJOYZJC-UHFFFAOYSA-N 419.959 5.419 0 50 HKAA C[C@]1(P(C2CCCCC2)C2CCCCC2)CC1(c1ccccc1)c1ccccc1 71771830 JDNAVZKVTWHWKB-MHZLTWQESA-N 404.578 8.282 0 50 HKAA in-vitro CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 100956523 PYAGZUSDCHKRLO-FGZHOGPDSA-N 417.505 5.049 0 50 HKAA CCOc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245327238 NQSBLXCOAWSWSF-KNQAVFIVSA-N 410.926 6.043 0 50 HKAA Cn1cccc1C(=O)Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1 263639826 KQUGGIQTLZBABB-UHFFFAOYSA-N 418.806 5.264 0 50 HKAA COc1ccccc1NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 941410 VCKVLEJHFKRMFF-UHFFFAOYSA-N 407.520 5.098 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C2CCCCC2)s1 1132577 QUJBQXPKUYBRII-SNVBAGLBSA-N 400.331 5.299 0 50 HKAA CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 1207725 REKRTDDDTOIPJZ-UHFFFAOYSA-N 422.912 5.879 0 50 HKAA C[C@@H](NC(=O)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 1776607 OXWWCLJHFTXRKD-SKCUWOTOSA-N 405.541 6.480 0 50 HKAA CC(C)OC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc2c1CCCCC2 2091282 WFSNPZUPRLRALF-QGZVFWFLSA-N 404.359 5.105 0 50 HKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc(C(C)=O)c1C 2095390 YKLARBDIJPUFOT-JLHYYAGUSA-N 413.539 5.385 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 2122059 GVCWCBOUHQYXDS-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA O=C(Nc1ccc(N2CCOCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 2423739 WHJMYOZUFIXFON-UHFFFAOYSA-N 407.322 5.297 0 50 HKAA O=C(Nc1ccc(N2CCCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 2861096 IKKBTIXQULOXAJ-UHFFFAOYSA-N 405.350 6.451 0 50 HKAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1-c1ccccc1 2875596 PTLZTPVRXRKQHH-UHFFFAOYSA-N 412.352 5.988 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)c(Cl)c1)Nc1ccccc1-2 2882384 ARMDDRDHUMZOBP-KRWDZBQOSA-N 419.337 5.851 0 50 HKAA O=C(OCc1nnc(-c2ccccc2)o1)c1cc(-c2ccccc2)nc2ccccc12 3526182 MJXOVBKPFSZUDE-UHFFFAOYSA-N 407.429 5.309 0 50 HKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 4715901 GIEKHCISIVMGER-FXAWDEMLSA-N 401.318 6.297 0 50 HKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4910227 CJMRAFJQMPUBAM-QGZVFWFLSA-N 413.945 6.159 0 50 HKAA ClC1=C(Cl)[C@@]2(Cl)[C@H]3c4cccc5cccc(c45)[C@H]3[C@@]1(Cl)C21OCCO1 104129349 WQCOBHAEWVOKKC-DACLVMHWSA-N 414.115 5.435 0 50 HKAA O=C1C[C@@H](c2ccnc3ccccc23)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253396823 BGXOXORVOUNYLV-FQEVSTJZSA-N 419.436 5.449 0 50 HKAA biogenic O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775977305 SRCOLMCKKPKVIM-OALUTQOASA-N 404.922 6.359 0 50 HKAA CCCCOc1cc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)ccc1Cl 1875302194 CZAWKNBTAUQESW-UHFFFAOYSA-N 409.718 5.593 0 50 HKAA O=C(NCCc1ccc(-c2ccccc2)cc1)NC[C@H]1CCCC[C@@H]1c1ccccc1 1875352628 NVFCBTWTNVXQLT-KAYWLYCHSA-N 412.577 6.169 0 50 HKAA CN(C(=O)[C@@H]1[C@H]2CC[C@@]1(c1ccnn1C1CCC1)C2)C1c2ccccc2-c2ccccc21 2325829869 UWJMFVIWLCQXBM-QJGUAIBQSA-N 423.560 5.504 0 50 HKAA COc1cc(CNc2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1C 624251 LOZYJXQWZQIAPO-UHFFFAOYSA-N 418.537 5.031 0 50 HKAA COc1cc(OC)c(NC(=O)Oc2cc(C)c(C)cc2Br)cc1Cl 640890 QIFWGJYRIPCEHZ-UHFFFAOYSA-N 414.683 5.347 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 647058 PSPKRTDCJWDPBF-WFASDCNBSA-N 410.783 5.042 0 50 HKAA COc1cccc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)c1OC 808741 WWRGTWXWSKWFPK-HNNXBMFYSA-N 412.283 5.094 0 50 HKAA COc1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@@H](C(C)(C)C)C3)cc1 1173562 PQDNWDXMXVVHTL-CQSZACIVSA-N 400.544 5.118 0 50 HKAA Cc1ccc(OCC(=O)Oc2cccc(NC(=O)c3ccccc3Cl)c2)cc1C 1196472 OEAPJOIPKDILOP-UHFFFAOYSA-N 409.869 5.194 0 50 HKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(OCc2ccccc2)cc1 1205050 VJUFMRNNDHOKFU-UHFFFAOYSA-N 421.456 5.721 0 50 HKAA Clc1ccccc1Nc1nc(-c2ccc(Br)cc2)nc2ccccc12 2316923 CGBDRXPWQQHVAH-UHFFFAOYSA-N 410.702 6.456 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(CSCc2ccc(Cl)cc2)s1 2586908 PDYWJOXDTXIOJQ-UHFFFAOYSA-N 420.947 5.278 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1OC(F)(F)[C@@H](F)C(F)(F)F 2831344 CHBNRHJAHPJESL-ZDUSSCGKSA-N 412.717 5.856 0 50 HKAA COc1cccc2cc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)c(=O)oc12 2964124 QBYIZCUUTGHICW-UHFFFAOYSA-N 404.274 5.899 0 50 HKAA O=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl 3883494 BIGGWCFMLOZZEV-OALUTQOASA-N 404.293 5.301 0 50 HKAA Clc1ccccc1N1N=C(c2ccccc2)C[C@@H]1c1ccc(Br)cc1 4012758 LIFRXKKMRXHJFC-OAQYLSRUSA-N 411.730 6.458 0 50 HKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4912660 JBKQWUFQYAZPJT-IBGZPJMESA-N 415.533 6.069 0 50 HKAA Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)NCc3ccccn3)c2C)cc1 5048490 ANIQRTFXVDDTGV-UHFFFAOYSA-N 401.897 5.497 0 50 HKAA CCOC(=O)c1c(NC(=S)N2CCc3ccccc32)sc2c1CCCCCC2 5948020 RJVABFGWUGJDNU-UHFFFAOYSA-N 414.596 5.343 0 50 HKAA COc1ccc(CN2CCC(c3[nH]ncc3-c3ccc4ccccc4c3)CC2)cc1O 11911983 XEOKTDNDIKXNPQ-UHFFFAOYSA-N 413.521 5.324 0 50 HKAA Cc1ccc(Cl)cc1-n1c(S)nnc1CSCc1ccc(F)cc1Cl 17089777 YFCYDMISZMETSK-UHFFFAOYSA-N 414.358 5.744 0 50 HKAA C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@H](O)C[C@@H]1O 44960133 LWQQLNNNIPYSNX-QSALCXNYSA-N 412.614 5.091 0 50 HKAA ClC1=C(Cl)[C@@]2(Cl)[C@@H]3c4cccc5cccc(c45)[C@H]3[C@@]1(Cl)C21OCCO1 104129346 WQCOBHAEWVOKKC-KNCCTNLNSA-N 414.115 5.435 0 50 HKAA CCO[C@H]1C[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2 170638794 VJGUQFRSCKCGTR-GJZGRUSLSA-N 409.313 5.034 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 257348481 FXLFOXWMRVVZAG-OVZDLBISSA-N 404.679 6.439 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 257356163 GMBQZIIUCVWOCD-UORQUGPMSA-N 416.646 5.794 0 50 HKAA CCC[C@H](C)Cc1nc(-c2ccc(N3CCCCC3)cc2)nn1[C@H](C)C(F)(F)F 1875347918 WFEJZIIXUYENGI-DLBZAZTESA-N 408.512 6.037 0 50 HKAA CC(C)C[C@@H](C(=O)N1CCCCC[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 2325817800 XRDAODDWLMWKLZ-DHIUTWEWSA-N 418.408 7.267 0 50 HKAA CSc1c(CC(=O)Nc2ccc(C)cc2)n(Cc2ccccc2)c2ccccc12 705013 WTHPWYACBIELDR-UHFFFAOYSA-N 400.547 5.901 0 50 HKAA Cc1sc2nc(NC(=O)c3sc4ccccc4c3Cl)sc(=O)c2c1C 948558 PTJKMZYYFSMPSY-UHFFFAOYSA-N 406.941 5.455 0 50 HKAA CCOc1cc(C(=O)Nc2cc(C)c(Cl)cc2OC)cc(OCC)c1OCC 951840 CCYJQGQKZOXIGU-UHFFFAOYSA-N 407.894 5.105 0 50 HKAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1Nc1ccc(NC(C)=O)cc1 952243 OMMXSGNMFABFGC-UHFFFAOYSA-N 418.280 5.420 0 50 HKAA COc1cc(NC(=O)c2cccc(Cl)c2)ccc1NC(=O)c1ccccc1Cl 1140603 DNDVRRTWFMQCDS-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA O=C(NCCc1cccc(Cl)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2081466 HEYVZOCOHYYJCX-UHFFFAOYSA-N 421.327 6.181 0 50 HKAA O=C(Nc1nc2ccc(Cl)cc2s1)[C@H](Sc1ccccc1)c1ccccc1 2746948 FZUJCQGVZGQZST-LJQANCHMSA-N 410.951 6.422 0 50 HKAA CCCN(CCC)CCCNC(=O)c1ccc2c(Cl)c3c(nc2c1)CCCC3 4958438 OWMJRFHKFOYTNF-UHFFFAOYSA-N 401.982 5.009 0 50 HKAA C[C@@H](NCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)c1cnn(-c2ccccc2)c1 12299321 VUJMMHAXKIRLOG-HXUWFJFHSA-N 419.532 5.780 0 50 HKAA CC(C)n1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)cn1 12717029 HEXVWFZPBWNNFU-FQEVSTJZSA-N 419.500 5.005 0 50 HKAA O=C(Nc1cccc(C[S@@](=O)c2ccccc2)c1)c1cc2ccccc2cc1O 170627140 UUMPYTFRULNKAK-GDLZYMKVSA-N 401.487 5.106 0 50 HKAA Cc1ccccc1[C@@H]1CC(=O)c2c(nc3oc(-c4ccccc4Cl)cc3c2N)C1 253495858 TUSACLINLBNKCQ-AWEZNQCLSA-N 402.881 5.952 0 50 HKAA Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 257359322 ZOTSTQGCNJLBTR-YDLRJNKHSA-N 407.513 5.170 0 50 HKAA CSc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 263584991 CUFKRKLTSXGFNB-SFHVURJKSA-N 424.905 5.440 0 50 HKAA biogenic Fc1cc2nc(N3CCO[C@H](c4cccc(OC(F)(F)F)c4)C3)sc2cc1F 1875307998 PBPAAAPLDGWCHE-HNNXBMFYSA-N 416.371 5.051 0 50 HKAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1 631086 FWLKUNWTBUQHRJ-UHFFFAOYSA-N 421.230 5.776 0 50 HKAA CCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C(=O)OC(C)C)c1C 950169 YBHPGKOIRAJDGV-UHFFFAOYSA-N 424.906 5.096 0 50 HKAA C[C@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccc(OC(F)(F)Cl)cc2)S1 1068362 MZCNGLNEFROGGZ-LBPRGKRZSA-N 411.861 5.384 0 50 HKAA CCOC(=O)c1ccc(N[C@H](CC(=O)c2ccccc2)c2ccccc2OC)cc1 1129434 HYZCWRAMEYKYGO-JOCHJYFZSA-N 403.478 5.298 0 50 HKAA CCSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2069123 WOJLFCNGMCPBES-UHFFFAOYSA-N 422.638 6.361 0 50 HKAA biogenic CCOc1ccc2nc(SCC(=O)Nc3ccccc3-c3ccccc3)sc2c1 2270076 IMOIDEFYOHFDKI-UHFFFAOYSA-N 420.559 6.093 0 50 HKAA Cc1sc2ncn3nc(-c4ccc(COc5ccc(F)cc5)cc4)nc3c2c1C 2808686 CKHSQKXHWKRVHT-UHFFFAOYSA-N 404.470 5.341 0 50 HKAA Cn1c(SCC(=O)Nc2ccc3c(c2)oc2ccccc23)nnc1-c1ccccc1 2836650 XSQXHRXJCIKADP-UHFFFAOYSA-N 414.490 5.112 0 50 HKAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(-c2ccccc2)cc1 2842827 UKESANKVKWLGRV-UHFFFAOYSA-N 406.485 5.536 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 5068768 JOKSGLUPOWFVRV-UHFFFAOYSA-N 415.493 5.648 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCCC2)cc1 5670487 GCJNRESINUJTOE-FQEVSTJZSA-N 417.336 6.206 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1 12385657 LAHAYAHUVYCZGW-QGZVFWFLSA-N 415.578 5.100 0 50 HKAA O=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C/c1cnn(Cc2ccccc2Cl)c1 207448714 SPCLIRZRTCGCJC-ODCIPOBUSA-N 421.928 5.097 0 50 HKAA O=C1C[C@@H]2C[C@]34C=CC[C@@H]3CC[C@@H]4[C@@H]2[C@@H]1[C@@H]1CC(=O)[C@H]2[C@@H]3CC[C@H]4CC=C[C@@]43C[C@H]12 257356626 JKBSTNQKKYEMPU-RHSOTUITSA-N 402.578 5.382 0 50 HKAA C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCCCO2 1857524305 CPAQRVPTPVTARH-DYCCMHGFSA-N 400.603 5.468 0 50 HKAA Cc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(F)cc4)on3)cc2)cc1C 2050025172 XVFJABRCHAEXEA-UHFFFAOYSA-N 416.452 5.820 0 50 HKAA CCCN(C(=O)Cc1ccc2nc(O)[nH]c2c1)[C@@H](C)c1ccc(Cl)c(Cl)c1 2325745755 GQLKYCAEPKZKKB-LBPRGKRZSA-N 406.313 5.118 0 50 HKAA CN1C[C@@H](CC(=O)N(c2ccc(Cl)c(Cl)c2)C2CCCC2)c2ccccc21 2325817748 SEDYHPKDYSHROJ-OAHLLOKOSA-N 403.353 5.893 0 50 HKAA Cc1nn2c(-c3cccc(NC(=O)c4ccccc4Cl)c3)nnc2c2ccccc12 1113476 CPNXAJOJSRXBCU-UHFFFAOYSA-N 413.868 5.159 0 50 HKAA CC[C@@H](C)N(C(=O)c1ccco1)c1ccc(N(C(=O)c2ccco2)[C@H](C)CC)cc1 2532631 FAHVFHYBBQZGBD-QZTJIDSGSA-N 408.498 5.763 0 50 HKAA O=C(c1cccc(I)c1)N(C1CCCCC1)C1CCCCC1 2824149 SMQQIESQDNDNNH-UHFFFAOYSA-N 411.327 5.399 0 50 HKAA O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)Nc1cccc2cccnc12 2995035 HFKIVTUHIOLUQI-ACCUITESSA-N 419.278 5.909 0 50 HKAA CCCCCC[C@H](C(=O)c1cccs1)[C@H](CCCCCC)C(=O)c1cccs1 6756392 FZVBIEXHBMNTNY-PMACEKPBSA-N 418.668 8.048 0 50 HKAA CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1nc(Cc2cccc(F)c2)no1 15068419 RQTSVNYPSGKRFH-DEOSSOPVSA-N 404.489 5.036 0 50 HKAA Cc1ccc(SCCNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 19812141 QNYSXKFFXNCLHC-UHFFFAOYSA-N 416.590 5.075 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1cccc2cccnc12 220967157 GZXRUWNMKMLUDR-UHFFFAOYSA-N 414.917 6.548 0 50 HKAA Oc1ccc(-c2nc(-c3cccc(Cn4cnc5ccccc54)c3)no2)cc1Cl 904493272 TVFDWWFEMPQWTB-UHFFFAOYSA-N 402.841 5.161 0 50 HKAA CC(C)(C)[C@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1nc(-c2ccccc2)no1 1775976766 POWVILIBMCMLPE-LJQANCHMSA-N 420.444 5.048 0 50 HKAA Cc1c(NC(=O)c2ccc(OCC(C)C)cc2)cccc1-c1nc2ncccc2o1 1004155 ZXFBIAMDAVQBPA-UHFFFAOYSA-N 401.466 5.485 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)ccc1Cl 1068633 PGNBZNWCWUGWPZ-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA CC[C@@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12)c1ccccc1 1073336 FTFXFJVCWAMPOE-HXUWFJFHSA-N 401.897 5.831 0 50 HKAA COc1ccccc1NC(=O)c1ccc(COc2ccc(Br)cc2)cc1 1136109 CDWKOJCHZWOXQC-UHFFFAOYSA-N 412.283 5.289 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 1173516 AGMAJSOBXFZNOF-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4ccccc4)c3)oc2cc1C 1186258 UTKLWIKOMIKHRA-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1cccc(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)c1 1805009 GYPAVCZETMLYTC-UHFFFAOYSA-N 420.848 5.384 0 50 HKAA biogenic O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)n2cnc3cc(Cl)ccc3c12 2532645 YRERHMZRQZIYBR-UHFFFAOYSA-N 410.860 5.603 0 50 HKAA CC(=O)Nc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)cc1 2836324 DPHCIURZIQJKRC-UHFFFAOYSA-N 407.326 5.040 0 50 HKAA CCC(=O)N(CC[C@]1(c2ccccc2)CCOC(C)(C)C1)C[C@@H]1CCOC(C)(C)C1 4029693 GKDKSIREVZNNIU-RLWLMLJZSA-N 415.618 5.347 0 50 HKAA biogenic O=C(c1ccccc1OC1CCN(C/C=C/c2ccc(F)cc2)CC1)N1CCCCC1 12718474 IWALUAWCZWGUHU-VOTSOKGWSA-N 422.544 5.008 0 50 HKAA Cc1ccccc1C(=O)N[C@@H](Sc1nc2ccccc2[nH]1)C(Cl)(Cl)Cl 13232955 STEXEUWPOQSCPY-HNNXBMFYSA-N 414.745 5.090 0 50 HKAA CSc1ncc(CN2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1 15074233 VDRMHOUJZMEBKJ-FQEVSTJZSA-N 419.550 5.086 0 50 HKAA CC(C)c1ccc(NC(=O)c2cn(C)nc2C(=O)Nc2ccc(C(C)C)cc2)cc1 20616959 IWZOJXZJCZZUAL-UHFFFAOYSA-N 404.514 5.172 0 50 HKAA c1ccc(CN2CCC[C@@H]2[C@H]2CCCN2Cc2cnc(-c3ccccc3)s2)cc1 242324349 ZAJOAPUCLDCJCJ-DNQXCXABSA-N 403.595 5.439 0 50 HKAA CC[C@@H](OCCNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1)c1ccccc1 1875328049 WAOLGCOLIYQAIF-XMMPIXPASA-N 414.509 5.315 0 50 HKAA O=C(Nc1ccccc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 670897 KUQFLGCMAMVGCN-UHFFFAOYSA-N 406.485 5.710 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccccc1 851917 DENCGRHCCZTSNF-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(C)cc3Br)cc2)cc1 945323 MYKJKOTXTVGQOJ-UHFFFAOYSA-N 410.311 5.750 0 50 HKAA O=C(Nc1ccc2ccccc2c1)c1cccc(C(=O)Nc2ccc3ccccc3c2)c1 971316 ZGQMZHXELAAHAG-UHFFFAOYSA-N 416.480 6.498 0 50 HKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccc(Cl)c(Cl)c1 1171176 XRWDAVWVWWNBKS-UHFFFAOYSA-N 418.667 6.102 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)NCc2ccccc2)C1 1212089 ZLBHZWOGYMLTSS-OAHLLOKOSA-N 422.525 5.194 0 50 HKAA CCCCCC[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(C)c1)C2=O 2062882 YXYYFHIDZGRDIW-GOSISDBHSA-N 407.510 5.620 0 50 HKAA Cc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2073694 TZVIWJXBNDUGLO-JOCHJYFZSA-N 412.518 5.642 0 50 HKAA CCCCc1ccc(-c2nc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)O)sc2C)cc1 2755130 VAFAAFSXTSZXPU-QZTJIDSGSA-N 400.544 5.291 0 50 HKAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccccc1Cl 2796502 PGKKATDYNPPLKY-UHFFFAOYSA-N 407.823 5.473 0 50 HKAA COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 2982371 BFKGXIXSJJYPIB-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCCC1=O)c1ccc(Cl)cc1 4531616 PFMLCDPCWIWWRN-ROUUACIJSA-N 423.767 7.153 0 50 HKAA COc1ccc(F)c(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)c1 15063703 FXMFDSVGRQOUOR-INIZCTEOSA-N 421.472 5.319 0 50 HKAA COc1cc(NC(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc(OC)c1OC 64984841 FWVCKPTWLJYRAV-GOSISDBHSA-N 418.921 5.515 0 50 HKAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254698995 DOSRQPWOVOSXQH-OLHNXDKBSA-N 424.966 5.036 0 50 HKAA CC(C)[C@@H](C)/C=C/[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(=O)C[C@@]12C 257350345 WKSGKUYVQIETQT-ZUQDMUPZSA-N 414.674 6.670 0 50 HKAA COc1ccc(C(C)C)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl 408700802 MCNFMDRNJIIIRC-UHFFFAOYSA-N 407.841 5.292 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(Br)o2)cc1)c1cccc(Cl)c1 805604 XJGHZMUERFQZKE-UHFFFAOYSA-N 419.662 5.200 0 50 HKAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc(-c2ccccc2)cc1 1902677 ZTHLQJOOYMJKSA-UHFFFAOYSA-N 410.469 5.601 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C(C)C)s2)cc1 2222435 JNDNTMCXFXJDFH-UHFFFAOYSA-N 412.515 5.202 0 50 HKAA O=C1OC(c2ccccc2F)=N/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 2823150 YZZQNDQOETXNOF-LICLKQGHSA-N 402.208 5.737 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)c1 4984880 AOWCZGBPLPNBRR-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA Cc1ccccc1-c1cc(C(=O)NCCc2ccccc2)c2cccc(Cl)c2n1 6401881 IUSDIIOPOHOINT-UHFFFAOYSA-N 400.909 5.836 0 50 HKAA O=C(c1ccccn1)N(Cc1cccc(OC2Cc3ccccc3C2)c1)C1CCCC1 14980080 KMLVPCVNMPAWMI-UHFFFAOYSA-N 412.533 5.213 0 50 HKAA Cn1c(SCc2csc(-c3ccccc3)n2)nnc1[C@@H]1C[C@H]1c1ccccc1 17083036 CPBOJWORLVIRRQ-RBUKOAKNSA-N 404.564 5.502 0 50 HKAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccc(OCc2ccccc2)c1 22145913 ZXDRVSSALIAOQU-UHFFFAOYSA-N 421.456 5.721 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1 23129066 QAPHPDZQAYBJOE-HHHXNRCGSA-N 420.516 5.267 0 50 HKAA Clc1ccc(Oc2cccc(CN3CCN(c4ccc(Cl)cc4)CC3)c2)cc1 55543946 YVLPFNVCIYYCEO-UHFFFAOYSA-N 413.348 6.108 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 255282621 XYNPYHXGMWJBLV-LYTFDTMDSA-N 415.662 5.367 0 50 HKAA CC(C)(C)c1ccc(CN(C(=O)c2cc(-c3ccccc3)on2)c2ccccn2)cc1 1857799353 YBPDLKSIBMCSCW-UHFFFAOYSA-N 411.505 5.881 0 50 HKAA CC[C@@H](CC1CCCC1)C(=O)N(C)[C@@H](c1ccc(F)cc1)c1ccc(Cl)cc1 2325817795 XNQJQUCWNBFHTF-FDDCHVKYSA-N 401.953 6.633 0 50 HKAA CCN(CC)CCn1c2ccccc2n2cc(-c3ccc(-c4ccccc4)cc3)nc12 753570 DYZCRMVETSARJM-UHFFFAOYSA-N 408.549 5.965 0 50 HKAA CCC(=O)Nc1ccc(C(=O)O[C@@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1 992896 NPHMQBFUQFDEBZ-RUZDIDTESA-N 415.489 5.433 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)N[C@H](C)c3ccncc3)cc(-c3ccncc3)nc12 1073642 ZUOOGNBGSYYHLJ-OAHLLOKOSA-N 402.885 5.145 0 50 HKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 1133070 HJMUAPLQBJKZHM-GOSISDBHSA-N 402.494 5.470 0 50 HKAA COc1ccc(-c2cc3ccccc3n2C[C@H](O)Cn2c(C)nc3ccccc32)cc1 1142147 JNGTVRIFPMEDHF-OAQYLSRUSA-N 411.505 5.036 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(F)c4)ccc3o2)cc1 2214725 KPPWGRNMQKVIIJ-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA COP(=O)(OC)[C@@H](Nc1ccc(Br)cc1)c1c[nH]c2ccccc12 2290384 SHMIKTJMPZYLIZ-QGZVFWFLSA-N 409.220 5.527 0 50 HKAA CCCOc1c(Cl)cc(/C=C2\N=C(c3cccc(Cl)c3)OC2=O)cc1OC 2850097 ALRVXNJUYLZSBW-SXGWCWSVSA-N 406.265 5.135 0 50 HKAA CCOc1cccc(-c2cc(C(=O)Nc3ccccc3C(C)=O)c3ccccc3n2)c1 2868138 OOQZMHAGVITQJD-UHFFFAOYSA-N 410.473 5.755 0 50 HKAA COc1ccccc1NC(=O)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O 2879027 MLXGNLKHCASAOO-UHFFFAOYSA-N 419.864 5.298 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 2884551 NQDRKTIXVDSVAV-UHFFFAOYSA-N 419.264 5.408 0 50 HKAA O[C@@H](CN(C1CCCCC1)C1CCCCC1)Cn1c2ccccc2c2ccccc21 2968247 NCJMNXZJBOYBDD-QHCPKHFHSA-N 404.598 6.123 0 50 HKAA CCOc1ccccc1CN(CCc1ccc2c(c1)OCO2)Cc1ccccc1OC 5007178 NRKXKWOYAIZDRE-UHFFFAOYSA-N 419.521 5.068 0 50 HKAA biogenic CC[C@H](NCc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C)c1ccncc1 11932858 BYRLCGWYOUHHNT-QFIPXVFZSA-N 420.557 5.993 0 50 HKAA Cc1cc(C)n2nc(SC(c3ccccc3)(c3ccccc3)c3ccccc3)nc2n1 12446129 YCAWLZSFWOVMMO-UHFFFAOYSA-N 422.557 5.825 0 50 HKAA Cc1ccc([C@H](C)CCN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)o1 12744720 FGPNMRDKKFPTRH-HXUWFJFHSA-N 424.585 5.251 0 50 HKAA CCn1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@H](C)C2 14054780 SXSXOQXYPHSJID-ZDUSSCGKSA-N 404.004 6.097 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)cc1 20615477 DGQHCIKXSROSDM-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA Cc1cc(Oc2ccccn2)ccc1NC(=O)CCCc1ncc(-c2ccccc2)o1 1875362458 GBSXAOBAPQFOND-UHFFFAOYSA-N 413.477 5.799 0 50 HKAA CC(C)(C)OC(=O)[C@@H](CC1CCCCC1)NC(=O)c1cc2ccc(Cl)nc2s1 2325853096 CWEZGUISZFOSKV-OAHLLOKOSA-N 422.978 5.360 0 50 HKAA Cc1cc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)no1 1199837 LRQFYNGFLPZBJV-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA CC(C)(C)c1cc(CCCOC(=O)C(=O)Nc2ccccc2)cc(C(C)(C)C)c1O 2074799 HHAAZXKNHCPCKQ-UHFFFAOYSA-N 411.542 5.102 0 50 HKAA CCOc1ccc2nc(NC(=O)CSc3nc4ccccc4s3)sc2c1 2735766 RTBRXSVFFZTYPV-UHFFFAOYSA-N 401.538 5.036 0 50 HKAA O=C(Nc1ccc2ccccc2c1)c1cc(-c2ccccc2Cl)nc2ccccc12 2739242 CXTXVPGSCQVKEO-UHFFFAOYSA-N 408.888 6.961 0 50 HKAA Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc2)cs1 2979209 WWFLXPOHWCGGHF-UHFFFAOYSA-N 406.532 5.586 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Cl)c1Cl 2982265 RHUXMGHRMYPTAL-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@@H](c1ccc(OCC)cc1)C2 4912699 QDMKZODRCOGDTP-IBGZPJMESA-N 417.505 5.094 0 50 HKAA CCCCCCOCCN(CCOCCCCCC)CCOCCCCCC 5297639 KTRBHWYAVSJAKJ-UHFFFAOYSA-N 401.676 6.079 0 50 HKAA S=C(Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1)Nc1ccccc1Cl 13330376 NHBHAJWNLMIRKY-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Cc1ccc([C@H](C)CCN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)o1 15062961 BONYJBMUEBWUIM-GOSISDBHSA-N 400.538 5.029 0 50 HKAA CC(C)(C)[C@H]1CCc2sc(C(=O)NCc3cnc(-c4ccccc4)s3)cc2C1 17088668 DQJIDQRWZDMAKV-KRWDZBQOSA-N 410.608 5.953 0 50 HKAA Cc1ccccc1Cn1cc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cn1 20418685 HDRFWNPQVAHZMJ-UHFFFAOYSA-N 419.488 5.102 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)cc1 20602987 MENKBXNBIACTBC-UHFFFAOYSA-N 421.447 5.920 0 50 HKAA Cc1ccnc(-c2ccc(NCc3nc(-c4ccc(C(F)(F)F)cc4)no3)cc2)n1 170627365 KXHFKRWZRYTFLQ-UHFFFAOYSA-N 411.387 5.133 0 50 HKAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253534628 GMBQZIIUCVWOCD-ODMVLZNVSA-N 416.646 5.794 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257356557 IZBSXDTURZCMRK-TZUYFHKQSA-N 404.591 5.529 0 50 HKAA O=C1C[C@@H]2C[C@]34C=CC[C@@H]3CC[C@@H]4[C@@H]2[C@@H]1[C@@H]1CC(=O)[C@H]2[C@@H]3CC[C@@H]4CC=C[C@]34C[C@H]12 257356625 JKBSTNQKKYEMPU-ORDIIJBOSA-N 402.578 5.382 0 50 HKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 1848443645 KYOFIJXMVNQYFC-YFRAJQNZSA-N 412.702 8.233 0 50 HKAA CC(C)(C)c1cccc(C(=O)Nc2nnc(-c3cc(Cl)cc(Cl)c3)s2)c1 1875303704 KERPPYKWAGWIEP-UHFFFAOYSA-N 406.338 6.062 0 50 HKAA O=c1oc2ccccc2cc1-c1cn(-c2c(Cl)cc(Cl)cc2Cl)c(=S)[nH]1 623208 MKXPDIIBJOJMQO-UHFFFAOYSA-N 423.708 6.268 0 50 HKAA CCc1cc(=O)oc2cc(OCC(=O)c3ccc(Br)cc3)c(Cl)cc12 1164339 CGFCDWDQGBMFJO-UHFFFAOYSA-N 421.674 5.033 0 50 HKAA CCCCOc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 1738603 FDYBIZXETYRMBZ-UHFFFAOYSA-N 402.519 6.395 0 50 HKAA CC(=O)c1cccc(NC(=O)c2ccc(COc3ccccc3Br)cc2)c1 2762763 IIXIREDQDFKXRK-UHFFFAOYSA-N 424.294 5.483 0 50 HKAA C[C@@H](NC(=O)C[C@@H](c1ccccc1)c1cc(Br)ccc1O)c1ccccc1 2847265 LJURIXKRVNIXCD-UZLBHIALSA-N 424.338 5.554 0 50 HKAA COc1c(C)cc(Br)cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2859252 CORSGXCNYBZFBW-UHFFFAOYSA-N 422.628 5.691 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C 2979445 WFFDLXOJQIZJJL-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA CC(C)CN(CCNC(=O)c1cc(-c2cccs2)nc2ccccc12)CC(C)C 4874317 YEFHPOIFBLKTBF-UHFFFAOYSA-N 409.599 5.307 0 50 HKAA Cc1ccc(C(C)C)c(Oc2ccc(NC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5C[C@H]3C[C@H]45)cc2)c1 5049746 DHMDNSWXOBKFEQ-GGVHMRLMSA-N 405.494 5.047 0 50 HKAA CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccc(OC)c1 9594422 KHLLQUCPWJWTIV-UHFFFAOYSA-N 404.333 5.028 0 50 HKAA CC(C)C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)CCC(=O)c1ccc(F)cc1 12027909 KMOZWNMNMPWVEL-QFIPXVFZSA-N 406.501 5.442 0 50 HKAA CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)Nc3ccc(Cl)cc3C)C2)cc1 12199862 BJXDHKUBTGMPGF-MRXNPFEDSA-N 402.947 5.497 0 50 HKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC(c2ccncc2)CC1 23429302 LPIWNUBJDBISDK-UHFFFAOYSA-N 409.533 6.092 0 50 HKAA COCc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1 42942786 NTWHGLFSMIMOSI-INIZCTEOSA-N 419.447 5.215 0 50 HKAA Cc1ccc(C(=O)c2oc3cc4oc(=O)c(-c5ccccc5)c(C)c4cc3c2C)cc1 221530637 GYCPEMNJWSKXAN-UHFFFAOYSA-N 408.453 6.362 0 50 HKAA O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1)N1CCOC2(CCC2)C1 1776004610 MVGUVQKBHDOKNZ-UHFFFAOYSA-N 407.297 5.573 0 50 HKAA CCOC(=O)Nc1sc(NC(=O)[C@H]2C[C@H]2c2ccccc2)nc1-c1ccc(C)cc1 1857799055 LUKZNTVPVSEJGP-ROUUACIJSA-N 421.522 5.429 0 50 HKAA Cc1cc2nnc(SCC(=O)Nc3cc(Cl)ccc3Cl)n2c2ccccc12 628399 YWKKEWVCOPTQFP-UHFFFAOYSA-N 417.321 5.229 0 50 HKAA Cc1nn(C)c(C)c1CNC(=O)c1cc(-c2ccccc2Cl)nc2c(C)cccc12 1068314 PQEPFTJIGAOPLY-UHFFFAOYSA-N 418.928 5.144 0 50 HKAA O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)c1cccc(Br)c1 1172161 SNAZPCYWSFKKLH-UHFFFAOYSA-N 409.279 5.085 0 50 HKAA O=C(Nc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1174900 FEQZGZFTPOPXJC-UHFFFAOYSA-N 418.294 5.554 0 50 HKAA Cc1ccc(S(=O)(=O)c2nc(Cc3ccccc3)oc2NCc2ccccc2)cc1 1799173 KCZQVVRJWJJZLP-UHFFFAOYSA-N 418.518 5.019 0 50 HKAA CCOc1ccccc1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 2081766 KVAFYYWJMCMRMO-UHFFFAOYSA-N 400.503 6.128 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccc(Cl)cc3)cc2)c1 2982550 OQCSWUIEAJLIDT-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 4804152 AQWIOIGAMOVDKM-KPKJPENVSA-N 409.272 6.454 0 50 HKAA Cc1nn(C(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1Sc1ccc(Cl)cc1 4851450 ZTWAZFDUTKICPI-UHFFFAOYSA-N 400.975 6.161 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cc(Cl)ccc3n2)s1 6846753 CVXHCPWUKBGHEZ-STQMWFEESA-N 400.931 5.175 0 50 HKAA Cc1cccc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(-c3ccccc3)nc12 6860937 MUXHIWULZNSQHD-UHFFFAOYSA-N 420.556 6.305 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccccc2)cc1 6924963 QDYWNRZXNRZJDX-XUZZJYLKSA-N 418.880 5.101 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 8234227 GMBQZIIUCVWOCD-MFRNJXNGSA-N 416.646 5.794 0 50 HKAA biogenic,in-vitro CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12302151 QTXLYNFEIDAKRU-HSZRJFAPSA-N 408.908 5.325 0 50 HKAA Cc1cccc(-n2c(S)nnc2-c2ccc(COc3cc(C)ccc3C(C)C)o2)c1 17091932 OLBPNIPJIASQGO-UHFFFAOYSA-N 419.550 6.135 0 50 HKAA CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc2c1CCCC2 17093631 KVMVSJVZIKGIHL-UHFFFAOYSA-N 423.529 6.216 0 50 HKAA Cc1ccc(C)c(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4cccs4)nc32)c1 20604228 MFLCLAAYLNSJDI-UHFFFAOYSA-N 415.490 5.726 0 50 HKAA CCn1nccc1[C@@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 20615762 AUJDHDQHBZECAK-GOSISDBHSA-N 400.526 5.014 0 50 HKAA CN(C)c1ccccc1P(C1C2CC3CC(C2)CC1C3)C1C2CC3CC(C2)CC1C3 1857524164 LEMNIVXTNZTIKW-UHFFFAOYSA-N 421.609 6.509 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccc3ccccc23)cc1)c1cccc2ccccc12 636959 WQMQHKCZHSQEKC-UHFFFAOYSA-N 416.480 6.498 0 50 HKAA COc1ccccc1OCc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1 671933 SUGXUPAGMBFWJE-UHFFFAOYSA-N 415.533 5.369 0 50 HKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CCCCC1 677256 VXGSZWBABPSEFF-SFHVURJKSA-N 408.542 5.280 0 50 HKAA COc1cccc(C(=O)Nc2ccc(O[C@H](C)C(=O)c3ccc(Cl)cc3)cc2)c1 993047 AVXVFJOBRYRJER-OAHLLOKOSA-N 409.869 5.251 0 50 HKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(F)cc3F)c2C)cc1 1113368 YOWWTNPBWYIKTQ-UHFFFAOYSA-N 404.416 5.749 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(Br)o4)c(C)c3)nc2c1 1198913 IDNKOQWTEDVBCT-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1-c1ccc(Cl)cc1 2102383 OGVRUNZNBNUPOR-UHFFFAOYSA-N 414.914 5.591 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(I)cc2C)cc1 2854601 CSPSGDGDOINPFC-ZDUSSCGKSA-N 423.294 5.131 0 50 HKAA COc1ccc([C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 2861621 FIYBRLMFEYJNAJ-NDEPHWFRSA-N 407.513 5.811 0 50 HKAA CC(C)n1nc(O)c2c1N=C(O)CS[C@@H]2c1ccc(OCc2ccccc2)cc1 5823035 GOTODONRGYJFQE-HXUWFJFHSA-N 409.511 5.173 0 50 HKAA C[C@@H](c1nccs1)N(C)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12301935 RIGBRUVVKIRASN-NSHDSACASA-N 402.932 5.006 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)cc1C 15069655 DWVDBDDGJPUOOA-XMMPIXPASA-N 403.551 5.398 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccc(C)cc2[C@H](c2ccccc2)C[C@@H]1C)c1ccccc1 16225237 ROAYLNQSSLPWTL-CZZAQMAHSA-N 413.517 5.557 0 50 HKAA O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415421 HFSYAQQVJMDWLI-KRWDZBQOSA-N 420.871 5.662 0 50 HKAA CC(C)(C)[C@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1772717563 MMQPFUTUWZQBLA-KSFYIVLOSA-N 407.510 5.147 0 50 HKAA Cc1nc2ccc3nc(NC(=O)N[C@H]4CCc5c(F)cc(F)cc54)sc3c2s1 1875327840 MSBXJBBBBZIZDA-ZDUSSCGKSA-N 416.478 5.302 0 50 HKAA O=C(NCc1csc(N2CCCC2)n1)C1(c2ccc(Cl)c(Cl)c2)CCCC1 2356152003 LTVANTGAPAOYTG-UHFFFAOYSA-N 424.397 5.178 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)c(OC)c1 652488 XBQCRNAFSLJEMA-QGZVFWFLSA-N 412.489 5.410 0 50 HKAA CCc1ccc(Oc2coc3cc(OCC(=O)OC4CCCCC4)ccc3c2=O)cc1 950735 GYHWJXLGMGELOJ-UHFFFAOYSA-N 422.477 5.402 0 50 HKAA CCOc1cc(C(=O)Oc2ccc(C)cc2Br)cc(OCC)c1OCC 959495 AQXBBDIVDNFRND-UHFFFAOYSA-N 423.303 5.173 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 989757 ZXLQXQIUMFCTRD-UHFFFAOYSA-N 423.266 5.275 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c(C)c1 1166311 YQTPSOIGLRAONU-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1cccs1 1925571 MWMKAANHIJJXDL-UHFFFAOYSA-N 416.955 5.846 0 50 HKAA c1ccc(Cc2nc3c(c(N4CCCC4)n2)C2(CCCCC2)Cc2ccccc2-3)cc1 2288911 WLFDQZYBHCFNQZ-UHFFFAOYSA-N 409.577 6.093 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Nc2ccccc2)cc1 2983181 LUGLZUCXARMDAO-UHFFFAOYSA-N 415.320 6.535 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1 4281992 RNYZHOIMWLEEBR-FYYLOGMGSA-N 408.860 5.730 0 50 HKAA Cc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1 4834047 BTLVBCFBZOPVGK-UHFFFAOYSA-N 408.409 5.494 0 50 HKAA CCn1cc(CNC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cn1 6490311 KBHSZLYWDQRXTK-UHFFFAOYSA-N 404.901 5.010 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13616455 UYAHCELMIWOHES-FYYLOGMGSA-N 409.316 6.544 0 50 HKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2cnc(-c3cccc(C)c3)nc2)C1 55132670 WNRWQDPQPRGMOA-OAQYLSRUSA-N 417.578 5.269 0 50 HKAA CCN1c2cc(C(=O)Nc3ccc(Cl)c(C)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766504 NOTHWFQKYPUPLN-OAQYLSRUSA-N 411.933 5.083 0 50 HKAA O=C(N[C@@H]1CC[C@H]2CCCC[C@H]2C1)c1cn(Cc2ccccc2)nc1-c1cccnc1 247740936 NWGLJVNVLVWDOX-FUPPJEDESA-N 414.553 5.082 0 50 HKAA O=C(Nc1cc(C2CC2)nn1-c1ccccc1)N[C@@H](c1ccccc1)C1CCOCC1 734516510 XZDFINZHPFGQMB-DEOSSOPVSA-N 416.525 5.039 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@@H]32)C1 1772491900 JBALICPRCDQXRA-XDAIKVPMSA-N 416.602 5.998 0 50 HKAA Cc1ccc(Cn2c(-c3ccc4ccccc4c3)nnc2N(C)Cc2ccccc2)cc1 1875299987 FZZCZGMVDNSBIP-UHFFFAOYSA-N 418.544 6.091 0 50 HKAA CCN(Cc1nc2c(s1)C[C@H](C)CC2)Cc1nc2c(s1)C(C)(C)CC(C)(C)C2 1875357528 KPSAJEQMRJQIQF-OAHLLOKOSA-N 417.688 5.997 0 50 HKAA Cc1oc2c(C)c(OC(=O)c3ccco3)ccc2c(=O)c1-c1nc2ccccc2s1 728004 VUDDYUXFAORJLH-UHFFFAOYSA-N 417.442 5.499 0 50 HKAA biogenic Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)cc2Cl)n1 1117166 LRAAWPPINWHXPY-UHFFFAOYSA-N 420.321 5.615 0 50 HKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccc(Cl)cc4)ccc23)cc1 1183781 KQAPXNWYXOHXBO-UHFFFAOYSA-N 420.848 5.384 0 50 HKAA biogenic Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Br)cc4)cc3n2)cc1 1217650 QIGLNJHNYXEVTJ-UHFFFAOYSA-N 421.298 5.052 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)CCC4)c3cc(C)ccc3n2)cc1 2112667 ULQLUSMKGHHRJB-UHFFFAOYSA-N 422.528 6.350 0 50 HKAA Cc1ccc(NCn2c(=S)n(CNc3ccc(C)c(C)c3)c3ccccc32)cc1C 2942215 UDYGEFAQKGHSLS-UHFFFAOYSA-N 416.594 6.545 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)c4cccc5ccccc45)c3C)oc2cc1C 2983626 NCDIIDHCYSTGAE-UHFFFAOYSA-N 406.485 6.826 0 50 HKAA Cc1nc2c(-c3ccccc3)c(C)nn2c(NC[C@@H]2CCCO2)c1Cc1ccccc1 5555776 USFYHGYMYITORV-QFIPXVFZSA-N 412.537 5.195 0 50 HKAA COc1cccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 11821780 BUSGJHQEEWNPMG-DEOSSOPVSA-N 407.602 5.137 0 50 HKAA COc1ccccc1CN1CCC(CN(CC(C)C)C(=O)c2ccc(C)s2)CC1 12439061 BJWBQDBPQXDDEF-UHFFFAOYSA-N 414.615 5.076 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)[C@H]2CC=CCC2)CC1 15065194 VZDBMDFUQKJWHT-IBGZPJMESA-N 422.956 5.540 0 50 HKAA O=C(c1sccc1Cl)N1CCC[C@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 20203308 XHJUEVBPHZDBDG-LBPRGKRZSA-N 407.873 5.090 0 50 HKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3cnn(C)c3)cc(C(F)(F)F)c12 20604389 HCEIUBILOUWYKL-UHFFFAOYSA-N 403.383 5.102 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CCCC[C@@H]3C[C@H](O)[C@@]12O 257349558 OXXQSPWNBIFGEP-NQDJMPOBSA-N 404.679 6.584 0 50 HKAA CC1(C)C[C@@](C)(c2ccccc2)c2cc(NC(=N)N)ccc2N1C(=O)c1ccccc1 1848442560 APSUVAICZHTEMB-SANMLTNESA-N 412.537 5.127 0 50 HKAA FC(F)(F)c1ccc(-n2cc(NCc3ccc(-c4ccccc4Cl)o3)cn2)cc1 2325776647 FZMDIUCXASBSOX-UHFFFAOYSA-N 417.818 6.417 0 50 HKAA Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccccc3C(N)=O)c2c1 1073714 RRAGBBPMWSMEMF-UHFFFAOYSA-N 415.880 5.215 0 50 HKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1cc(Br)ccc1Cl 1166604 WRLWQUASVWFOOS-UHFFFAOYSA-N 414.130 5.608 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1)c1ccccc1 1185850 LJZROIBTHCASQQ-UHFFFAOYSA-N 416.864 6.105 0 50 HKAA O=C(Oc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 1205797 OTXXCYFGMIRWBJ-UHFFFAOYSA-N 422.289 5.013 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1-c1ccccc1)CCCC3 2315013 PPDADKDYQBEMBJ-UHFFFAOYSA-N 404.560 5.618 0 50 HKAA Cc1ccccc1CSc1nnc(NC(=O)Cc2cccc3ccccc23)s1 3105202 OXGHZQRVECJMGT-UHFFFAOYSA-N 405.548 5.473 0 50 HKAA O=C(CC(=O)Nc1ccc2c3c(cccc13)CC2)Nc1ccc2c3c(cccc13)CC2 4833997 XXYOXTVPUJSTSU-UHFFFAOYSA-N 406.485 5.158 0 50 HKAA Clc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 4834820 DTOBGDCSMFDRIY-AZGAKELHSA-N 410.904 6.736 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 4837369 DVLRIAZXCQAXAA-ZCYQVOJMSA-N 418.924 6.289 0 50 HKAA Cc1cccc(CN2CCC(C(=O)Nc3ccc(-c4cc5ccccc5[nH]4)cc3)CC2)n1 11937119 UBQYQIZWDQKQGD-UHFFFAOYSA-N 424.548 5.389 0 50 HKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12561814 QCIDOIDUBJUKQP-RBBKRZOGSA-N 423.285 5.831 0 50 HKAA COc1ccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)cc1OC 14962219 MGAKNPMPBZHIFN-FQEVSTJZSA-N 405.542 5.001 0 50 HKAA O=C(CCC1CCN(Cc2cccc3cnccc23)CC1)NCc1cccc(Cl)c1 15078455 CUYCRBPGJBKRJN-UHFFFAOYSA-N 421.972 5.197 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2cc(Cl)ccc2Cl)cc1 15724615 XFUROAXTHFHMSZ-OAQYLSRUSA-N 415.295 6.497 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(F)c1)N(CCCc1ccccc1)CC2 22022988 SHXRSKZZJYKRPW-SANMLTNESA-N 405.513 5.423 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1 35314578 JUUOLDXKOAQXNB-UNMCSNQZSA-N 423.285 5.831 0 50 HKAA CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1cccc(I)c1 149459632 WRNXLHIYRDHKFU-UHFFFAOYSA-N 423.294 5.229 0 50 HKAA CC[C@H](C)Cc1nc(-c2ccc3ccc(OC)cc3c2)n(-c2ccc3nccnc3c2)n1 1875348373 ORJRZPUXCJVATN-KRWDZBQOSA-N 423.520 5.628 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCCC3)c1 659407 QYIKAVQWAZAVIC-UHFFFAOYSA-N 410.564 5.892 0 50 HKAA O=C(O)c1cc(-c2ccc(Br)s2)nc2ccc(Br)cc12 999577 ADJGRPLLZMWNMD-UHFFFAOYSA-N 413.090 5.187 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC[C@@H](C)C2 1067914 XXINNTKXCHIQQW-LLVKDONJSA-N 422.344 5.064 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)c(OC)c1 1068407 PIJQYINBGWXRMC-UHFFFAOYSA-N 413.477 5.183 0 50 HKAA O=C(c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12)N1CCOCC1 1094585 FGILJTIWBAWZHS-UHFFFAOYSA-N 400.522 5.422 0 50 HKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1F 1130061 ODQSAUOOIFOHHU-UHFFFAOYSA-N 404.441 6.018 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 1156680 FFNROQHYDSGUKK-UHFFFAOYSA-N 423.719 5.244 0 50 HKAA CC(C)Oc1ccccc1[C@@H]1CC(=O)Nc2c1cc(Br)c1ccccc21 1181997 DVPGAQJHTKYLGR-KRWDZBQOSA-N 410.311 5.864 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1Cl 1206446 MTUWRQUQOUYTMX-UHFFFAOYSA-N 406.869 6.108 0 50 HKAA COc1cc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(OC)cc1Cl 1218596 NRRSNIDOYWPRIO-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA COc1cc(C=O)ccc1OCCCCOc1c(C)cc(Br)cc1C 2985116 WUQGZDSLBCRNNF-UHFFFAOYSA-N 407.304 5.125 0 50 HKAA COc1cccc(CNc2ccc(N3CCCCC3)cc2)c1OCc1cccs1 4148491 JQUQTQITRCEOMW-UHFFFAOYSA-N 408.567 5.938 0 50 HKAA CCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910883 KAPCGRXGGMQFNJ-QGZVFWFLSA-N 413.583 5.443 0 50 HKAA COc1ccc(CCNC(=S)N(C2CCCCC2)C2CCCCC2)cc1OC 5880330 GYRNZIUQTGMQGV-UHFFFAOYSA-N 404.620 5.088 0 50 HKAA N=C1NC(=O)/C(=C/c2cccc(OCCOc3ccc(C4CCCCC4)cc3)c2)S1 6974587 RJIGDBBDDYNFLF-JWGURIENSA-N 422.550 5.331 0 50 HKAA Cc1ccc(C)c(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)c1 11842157 SUCGNJQTTWTERN-UHFFFAOYSA-N 422.960 5.243 0 50 HKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2C)c1 13331646 SZDFKCBGNBZWAE-UHFFFAOYSA-N 402.420 5.519 0 50 HKAA COc1ccc(CO[C@H]2C(=O)[C@@]3(/C=C\Sc4ccccc4)CC[C@H]2C3(C)C)cc1 104308262 YUEGLDHXFLCQPJ-XRVILSGGSA-N 408.563 5.892 0 50 HKAA COc1ccc([C@@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1 253400839 FEGJTKQTSGGRSM-IBGZPJMESA-N 412.441 5.218 0 50 HKAA biogenic O=C(/C=C/c1ccc(OC(F)F)cc1)O[C@H](c1nc2ccccc2o1)C(F)(F)F 253416788 IPTLFAVEEYCHCQ-OJXHRBAXSA-N 413.298 5.289 0 50 HKAA O=C1CC[C@@H](CN(Cc2ccncc2)Cc2cccc(-c3ccc4ccccc4c3)c2)N1 952978317 DWENZUFAJIBOKN-MHZLTWQESA-N 421.544 5.183 0 50 HKAA Cc1nc2ccc(N(C)C(=O)c3cc(-c4ccc(Cl)cc4)nn3CC3CC3)cc2[nH]1 2332239379 NHLYQLGKEWBBCF-UHFFFAOYSA-N 419.916 5.075 0 50 HKAA Cc1ccc(NC(=O)OC2CCCCC2)cc1NC(=O)Nc1ccc2ccccc2c1 1001695 LYKXEKWZJVMVMV-UHFFFAOYSA-N 417.509 6.673 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c1 1070854 ZODRMDWSPUVKTD-UHFFFAOYSA-N 415.704 5.646 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccc(F)cc1 1078179 GJWRJACVPPGLJS-UHFFFAOYSA-N 403.482 5.614 0 50 HKAA C[C@@H](Oc1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)c1ccc(Cl)cc1 1108708 JQEAAHPQRLVSSD-CQSZACIVSA-N 414.288 5.896 0 50 HKAA Cc1ccc2cccc(Oc3ncnc4scc(-c5ccc(C(C)C)cc5)c34)c2n1 1801794 PXXMOEGOPLLQCS-UHFFFAOYSA-N 411.530 7.131 0 50 HKAA Nc1c(C(=O)c2ccccc2)sc2nc(-c3ccccc3)cc(-c3cccs3)c12 1874355 IKBFQZAZKYGDFY-UHFFFAOYSA-N 412.539 6.505 0 50 HKAA CCCCOc1cccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc3n2)c1 2108244 FQFLTKPBMAIZID-OALUTQOASA-N 418.537 5.330 0 50 HKAA Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@@H](c2cccs2)N2NC=NC2=N1 2256642 MKAZSGCJLVNLBJ-RTWAWAEBSA-N 418.909 5.206 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3F)c3ccccc3n2)c(OC)c1 2794893 SFLHAODIOYDUKA-UHFFFAOYSA-N 420.415 5.450 0 50 HKAA Cc1ccc(C(=O)[C@H](OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1 2811670 LOYUTPJWBXIAFB-AREMUKBSSA-N 415.489 5.190 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 2978758 VORTZFKLJKXXGN-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(Cc2[nH]c3ccccc3c2C)C1 11719602 XZFPNGCMNKBQOV-IBGZPJMESA-N 407.533 5.555 0 50 HKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)c1sccc1Cl)O2 11911133 QTCUKZOUKSQVSM-INIZCTEOSA-N 411.910 5.005 0 50 HKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2cccs2)n1 11934040 JUSBIQYSEHGRKV-DEOSSOPVSA-N 401.535 5.040 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1 13331642 YZEFMVDVQDGXGW-UHFFFAOYSA-N 422.838 5.864 0 50 HKAA C[C@@]12CC3CC(C(=O)N4CCN(C56CC7CC(CC(C7)C5)C6)CC4)(C1)C[C@](C)(C3)C2 17088671 YBLRRUWRTXAUNN-BKUJJWMOSA-N 410.646 5.096 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1OC 19913173 YCKRABWSUMEZIF-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA CC1(c2ccccc2)SC(C)(c2ccccc2)SC(C)(c2ccccc2)S1 32174180 TXNAAJVHWOBHAM-UHFFFAOYSA-N 408.657 7.818 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@@H]1c1c(-c2ccc(Cl)cc2Cl)n(C)c2ccccc12 334163078 KZOUUHXRIDQGLZ-VBKZILBWSA-N 415.364 6.614 0 50 HKAA O=C(O)c1ccccc1[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1772717970 BHEFHSKTYGFGCE-KRWDZBQOSA-N 413.473 5.123 0 50 HKAA Cc1ccc(Oc2ccc(-c3nnc(NC(=O)c4ccc(F)cc4)s3)cc2)cc1C 1857800838 VTKMLQTZMJGBAO-UHFFFAOYSA-N 419.481 6.006 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305981 OPPXQFKSSTYHGE-QGZVFWFLSA-N 417.258 6.771 0 50 HKAA CC[C@H](OCCNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1)c1ccccc1 1875328048 WAOLGCOLIYQAIF-DEOSSOPVSA-N 414.509 5.315 0 50 HKAA O=C(Nc1ccccc1)Nc1ccc(-c2noc(/C=C/c3cc4ccccc4o3)n2)cc1 1875353553 XKZKRCLMIKMGQA-CCEZHUSRSA-N 422.444 6.297 0 50 HKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(Cl)c3)cc12 623640 KOGDEMSPZVVTJS-UHFFFAOYSA-N 409.663 5.523 0 50 HKAA biogenic O=C(O)c1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)cc1 826963 VUAGHTSSJWHKKE-UHFFFAOYSA-N 419.278 5.871 0 50 HKAA O=C(Nc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccc1)c1ccco1 1104453 ZLIIPZSTNJYQNS-UHFFFAOYSA-N 422.444 5.123 0 50 HKAA O=c1n(Cc2ccc(F)cc2)c2cccc3cccc(c32)n1Cc1ccc(F)cc1 1157009 NEKFVNLGWVNULI-UHFFFAOYSA-N 400.428 5.331 0 50 HKAA Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 1209746 NGOLJUFFVUPBQI-UHFFFAOYSA-N 416.521 5.562 0 50 HKAA Nc1c(Br)cc2c(c1Br)Cc1cc(Br)ccc1-2 1687554 DESWTTXWHWPCJD-UHFFFAOYSA-N 417.926 5.128 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1Cc1ccccc1)CCC3 2207725 FCPVVAHZTPHWCZ-UHFFFAOYSA-N 404.560 5.287 0 50 HKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1 2853362 KMHDOQXLVHZZSQ-UHFFFAOYSA-N 406.942 5.855 0 50 HKAA Clc1ccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2934751 NTMLRHLXIBVVDN-UHFFFAOYSA-N 410.702 6.456 0 50 HKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc(Br)c1 2951164 UMNNIXLNAUJSKT-UHFFFAOYSA-N 412.127 5.739 0 50 HKAA O=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1ccc(Cl)cc1Cl 3883496 BIGGWCFMLOZZEV-RBUKOAKNSA-N 404.293 5.301 0 50 HKAA O=c1nc(/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc(C(F)(F)F)[nH]1 4494422 ROBRWJXQMOGKHU-OWOJBTEDSA-N 401.171 5.526 0 50 HKAA CCc1c(C)sc(NC(=S)N2c3ccc(F)cc3CC[C@@H]2C)c1C(=O)OC 5950056 OVCNJKNGEYMGNJ-NSHDSACASA-N 406.548 5.083 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(C)cn3)c3cc(Cl)ccc3n2)s1 6570483 MNNQUNLTFJCOIL-UHFFFAOYSA-N 407.926 6.135 0 50 HKAA CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)CCc1nnc(-c2ccsc2)o1 11879402 VYYALAYTWQZTTQ-UHFFFAOYSA-N 419.506 5.182 0 50 HKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@@H]2C1 17988127 MCROCKJEYQBINN-DQMJNTIXSA-N 411.501 6.072 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 19762356 RUIDHNVDGAIZFF-UHFFFAOYSA-N 411.332 5.804 0 50 HKAA O=C1[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1C1CCCCC1 100082374 VTZXUBOONOOODW-CNXCYTMISA-N 409.529 5.238 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 257349996 TZMNZSROTXXMLX-SALSEYJESA-N 400.691 7.635 0 50 HKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1cccc(Cl)c1 752761 CWRJPIDSWJRJIT-UHFFFAOYSA-N 416.843 5.031 0 50 HKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NCc1ccccn1 1049556 QZERLNNNLKWZKR-UHFFFAOYSA-N 422.315 5.842 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccncc3)nc3c(C)c(C)ccc23)cc1 1068295 YATNMSUEGTVBNH-SFHVURJKSA-N 411.505 5.413 0 50 HKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(COc3ccccc3Cl)s2)cc1 1179220 ZMXJAGAIIKSDOY-UHFFFAOYSA-N 416.934 5.712 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C)C2 1188462 GYUVBQWOGGGPRY-CYBMUJFWSA-N 410.564 5.747 0 50 HKAA O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1ccccc1Br 1214381 OAIGJCCKSPYCMP-UHFFFAOYSA-N 407.720 5.402 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@H](C)CCC[C@H]1C 5980021 SNJJAVZKEAHANY-HUUCEWRRSA-N 402.585 5.552 0 50 HKAA COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1OC 6248772 HLZUBVKOJKBIIE-RDPSFJRHSA-N 404.441 5.085 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NCc2c[nH]nc2-c2ccccc2)C1 12306244 UMBWRQCXTWLTDN-JOCHJYFZSA-N 415.516 5.205 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1CCCC(F)(F)F 12313967 RVZQVHYGJPSLKF-LJQANCHMSA-N 407.436 5.009 0 50 HKAA CC[C@@H](Oc1ccccc1)C(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 16447976 GUEMUPNXZHQVLV-FGZHOGPDSA-N 424.338 5.512 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)cc1 20605404 VMOMOZDNMGRJHU-UHFFFAOYSA-N 411.427 5.791 0 50 HKAA O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1 168228400 WOSMCMULWWHMIV-UHFFFAOYSA-N 419.956 5.177 0 50 HKAA CCN(CC)c1ccc2c(c1)OC(=O)[C@@H]1[C@H](c3ccccc3)[C@H](/C=C/c3ccccc3)[C@@H]21 248263526 RKLFVJNLWODOCW-GEUXIRPESA-N 423.556 6.279 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253614917 JQMQKOQOLPGBBE-BHUVOBDLSA-N 402.663 6.648 0 50 HKAA CCCCCC(=O)Nc1ccc(-c2csc(=Nc3ccc(Cl)nc3)[nH]2)cc1 2325823799 FJWGGASEDAIJJV-UHFFFAOYSA-N 400.935 5.543 0 50 HKAA Cc1cc(NC(=O)CSc2ccc(Br)cc2)ccc1Br 624551 GDJLZDMWHBFOBC-UHFFFAOYSA-N 415.150 5.251 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)c1 659405 CTTVJBHOIYKKQO-UHFFFAOYSA-N 405.523 5.225 0 50 HKAA Cc1cc(C)c(NC(=O)c2cccc(C(=O)Nc3c(C)cc(C)cc3C)c2)c(C)c1 695653 YGKNUERNEJBCIC-UHFFFAOYSA-N 400.522 6.042 0 50 HKAA Brc1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 705667 ZXFUAZMJRNNCOI-UHFFFAOYSA-N 412.312 5.582 0 50 HKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1Cl 987246 MDIGWTDHOPBQMK-UHFFFAOYSA-N 401.849 5.595 0 50 HKAA Clc1ccc(CSc2nnc(-c3cccs3)n2Cc2ccco2)c(Cl)c1 1049805 TYLNBEPWBINLMI-UHFFFAOYSA-N 422.362 6.247 0 50 HKAA Cc1c(NC(=O)c2cccc3c(Cl)cccc23)cccc1-c1nc2ncccc2o1 1069265 AVRQXNFHRFUFIE-UHFFFAOYSA-N 413.864 6.257 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCCO2 1166867 YUERFYSHIFCLFK-UHFFFAOYSA-N 422.893 5.640 0 50 HKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2ccc(Cl)cc2)s1 1751123 RIDIGKLGLRARSY-XBXARRHUSA-N 423.752 6.346 0 50 HKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Nc1ccccc1)c1ccccc1 2163782 ULCZSQUMVLKFFC-VWLOTQADSA-N 415.429 7.148 0 50 HKAA c1ccc(-c2nnc(SC[C@H]3COc4ccccc4O3)nc2-c2ccccc2)cc1 2847353 YILLSXMVCAWSFV-LJQANCHMSA-N 413.502 5.138 0 50 HKAA Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2)cccc1-c1nc2cc(Cl)ccc2o1 2929749 YJANUIXKPBHGBD-KPKJPENVSA-N 423.299 6.762 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCCCC3)cc1 2974268 OOEBERSHUOPYBR-UHFFFAOYSA-N 422.525 5.969 0 50 HKAA C[C@]12CN(Cc3ccccc3)C[C@](C)(CN(Cc3cccc(Br)c3)C1)C2 4790829 DZPHUFWAKUVOBO-ZRZAMGCNSA-N 413.403 5.183 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2ccon2)c(C)s1 12314336 MLUXNOMXJSMJIT-OAHLLOKOSA-N 410.518 5.538 0 50 HKAA Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1 13208717 SCOOEICZZQAXBL-UHFFFAOYSA-N 415.294 5.845 0 50 HKAA COc1cccc(-c2nc(CN3CCCC[C@H]3CCc3ccccc3)c(C)o2)c1OC 15076857 DWWWSKTWWLSONO-NRFANRHFSA-N 420.553 5.655 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(F)cc3)C[C@@H]21 169711433 JTEQEMVOLOOFEG-URXFXBBRSA-N 422.887 6.120 0 50 HKAA CCCCCCOc1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@H](C)C4)cc1 199910879 QQPZUUMRFDMXOL-MRXNPFEDSA-N 420.509 5.036 0 50 HKAA CCc1ccc(NC(=O)c2ccc3c(c2)[C@H]2[C@@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 1776004205 MTLYDWYLYWTAMD-JQQFRBHKSA-N 422.572 6.798 0 50 HKAA CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1C(C)(C)C 1875323068 VVVZVYDRWJKBPU-UHFFFAOYSA-N 402.343 5.490 0 50 HKAA CO[C@H]1CCCN(Cc2cc(-c3cnn(C)c3)c(Sc3ccc(Cl)cc3)o2)C1 2356147597 DVDQRINOIWLDMX-KRWDZBQOSA-N 417.962 5.096 0 50 HKAA CO[C@@H]1CCCN(Cc2cc(-c3cnn(C)c3)c(Sc3ccc(Cl)cc3)o2)C1 2356147598 DVDQRINOIWLDMX-QGZVFWFLSA-N 417.962 5.096 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)c1 1153399 PMJQIRLIFLFTOC-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc(OC)c1OC 1169917 FGMXIMGDWXJUIG-UHFFFAOYSA-N 418.902 5.050 0 50 HKAA CCOc1cc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OCC)c1OCC 1778338 FWDZROUHZGWAIR-UHFFFAOYSA-N 413.558 6.382 0 50 HKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccc(CC(C)C)cc1 2738265 FDVQCEMKYHQHSX-MSOLQXFVSA-N 400.544 5.147 0 50 HKAA Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NC(=O)c1ccc(Cl)cc1 2798026 QEUSGTQPKZSHJQ-UHFFFAOYSA-N 407.823 5.473 0 50 HKAA c1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(-c3ccccc3)cc2)cc1 4425016 JEGSTYQJOBBYIE-XCZPVHLTSA-N 402.497 6.596 0 50 HKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1c(C)nn(C)c1Cl 11815462 XBCYGIGQSHMKHM-HSZRJFAPSA-N 420.944 5.020 0 50 HKAA CN(Cc1ccccc1)C(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12 12299766 BXXHAPWOOJTLGC-UHFFFAOYSA-N 415.440 5.354 0 50 HKAA C[C@@H](CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1)c1ccccc1 12387771 XYYHSQUZIJPWIQ-FQEVSTJZSA-N 415.537 5.328 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(Cc2cccnc2)C1 12434507 YLADXVYXGHQUOJ-JOCHJYFZSA-N 410.521 5.081 0 50 HKAA C[Si](C)(C)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1S(=O)(=O)c1ccccc1 169828874 CIXCFJUWFHBQSV-ZOOXZOTBSA-N 418.634 5.828 0 50 HKAA O=C(Nc1sc([C@H]2C[C@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 1857799065 MIUSGUVTMWSEOB-SFTDATJTSA-N 414.505 6.473 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1 651350 ZIRFRQXTCURFJR-QGOAFFKASA-N 416.424 5.177 0 50 HKAA O=C(Nc1ccc(Cl)cc1)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1 899246 BFULMAQSQITCNH-XSFVSMFZSA-N 411.288 5.403 0 50 HKAA C[C@@H]1CCc2c(sc3ncnc(SCC(=O)Nc4ccc(Cl)cc4)c23)C1 952379 DXXAGTXHKDMLAE-LLVKDONJSA-N 403.960 5.200 0 50 HKAA CCOc1ccc(NC(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)cc1 1058301 LNEJJACFKNLRMK-UHFFFAOYSA-N 419.868 5.708 0 50 HKAA O=C(Oc1ccccc1)c1cccc(COC(=O)c2ccccc2Br)c1 1125169 VBSWTEHXBNTCBY-UHFFFAOYSA-N 411.251 5.025 0 50 HKAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1cc(C(F)(F)F)ccc1Cl 1131754 WBJHLNXVJMQQNE-UHFFFAOYSA-N 404.775 5.111 0 50 HKAA O=C1S/C(=C\c2cc(Br)ccc2O)C(=O)N1Cc1ccccc1Cl 1181433 CCEDWICIPIRFSF-NVNXTCNLSA-N 424.703 5.045 0 50 HKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1cccc2ccccc12 1895230 VQEFBQCBIRLRRV-UHFFFAOYSA-N 419.477 6.136 0 50 HKAA CC(C)CCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 2270919 WUHSDIIRBGZXGZ-UHFFFAOYSA-N 424.595 5.112 0 50 HKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1cccc(C)c1)C(Cl)(Cl)Cl 2678306 KWNBNUFERYKGLL-HNNXBMFYSA-N 424.825 5.064 0 50 HKAA COc1cc(NC(=O)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cccs1 2748547 IUNDBYKFDZILPE-UHFFFAOYSA-N 421.305 5.568 0 50 HKAA Cc1ccccc1NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963498 XIXBCWSBBDYTAO-UHFFFAOYSA-N 408.221 6.980 0 50 HKAA CCCCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 4281971 IHOUFQCFAKWWPJ-AOYPEHQESA-N 416.496 6.247 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OC)o1 11814571 NGCZHAXOVIDFIL-VWLOTQADSA-N 402.494 5.064 0 50 HKAA COc1ccccc1CN(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 11817440 VNCNGEVPYPBCNE-HSZRJFAPSA-N 407.602 5.137 0 50 HKAA CC(C)(C)CN1CCC(Oc2ccc(C(=O)N3C[C@@H]4CCC[C@H]3C4)cc2Cl)CC1 11873056 NWKJVBCOUFKUPS-MJGOQNOKSA-N 419.009 5.244 0 50 HKAA COc1ccc2cc(CN(C(=O)C(C)C)C3CC3)c(-c3ccc(Cl)cc3)nc2c1 12244685 GWHOWTBZNUHMSH-UHFFFAOYSA-N 408.929 5.711 0 50 HKAA Cl[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1 169747797 OJVZYIKTLISAIH-UHFFFAOYSA-M 403.626 7.174 0 50 HKAA CN(Cc1ccoc1)Cc1cc(-c2csc3ccccc23)ccc1OCC(=O)O 299786589 WCKVVDCZKMFABO-UHFFFAOYSA-N 407.491 5.257 0 50 HKAA COc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccc(C)cc4)on3)cc2)cc1 1775975542 CIBNIYMLCTZBNK-UHFFFAOYSA-N 414.461 5.381 0 50 HKAA COc1ccccc1NC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1 703745 FIWITHQXIFLZLS-UHFFFAOYSA-N 415.415 5.031 0 50 HKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C(C)C)cc3)n2)cc1 1158237 QKHJUQLKVFURTG-UHFFFAOYSA-N 411.552 5.069 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c(C)c1 1207100 ZBLCWMMRJDUIQS-UHFFFAOYSA-N 404.491 5.303 0 50 HKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)cc1 2079447 LXWRWEMJTKRBGA-UHFFFAOYSA-N 423.512 6.066 0 50 HKAA Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 2149519 XYKMESYITRVGTA-UHFFFAOYSA-O 400.501 6.670 0 50 HKAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1 2857965 OVSMUMIXRUPJBQ-UHFFFAOYSA-N 413.724 5.088 0 50 HKAA COc1cc(NC(=O)c2cc(C)cc(C)c2)ccc1NC(=O)c1ccccc1Cl 2858946 NOHMIWXJXIIEKP-UHFFFAOYSA-N 408.885 5.470 0 50 HKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)sc2c1 2872539 FJDRYXXAPSHEMY-UHFFFAOYSA-N 420.239 6.488 0 50 HKAA O=C(N[C@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 3014962 YHRMYUGZUQAAIU-AWEZNQCLSA-N 412.531 5.532 0 50 HKAA C(=C[C@H](Nc1ccccc1)c1ccccc1)=C[C@@H](Nc1ccccc1)c1ccccc1 4530108 QPHYJYWEZVMCIR-ATQMUDTFSA-N 402.541 7.405 0 50 HKAA CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Br)c1OCC 4845087 MTRDFBYKRALGGB-CSKARUKUSA-N 414.299 5.671 0 50 HKAA CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(C(=O)Nc2ccc(C)cc2)CC1 15068704 XWCIMUZSOOBQSE-UHFFFAOYSA-N 414.933 5.068 0 50 HKAA 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@]12C 257506233 OSENKJZWYQXHBN-SJTZEOCYSA-N 400.647 6.520 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@@H](C)CCC(=O)O)CC[C@H]32)C1 1772491897 JBALICPRCDQXRA-PSKGFNQISA-N 416.602 5.998 0 50 HKAA CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1 1774020781 DRCNWQYEKZTTEW-UHFFFAOYSA-N 424.526 5.506 0 50 HKAA C[C@@H](c1cccc2ccccc12)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 1875340278 UERTULKCDXAJSE-INIZCTEOSA-N 410.920 6.044 0 50 HKAA COc1ccc(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1Br 2325727913 NUQRTIUPERKBGR-UHFFFAOYSA-N 418.375 6.276 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1ccc(N2CCCCC2)c(Cl)c1 666707 HLLQNMNWENCBMI-UHFFFAOYSA-N 423.738 5.110 0 50 HKAA Cc1sc2nc(SCC(=O)c3ccccc3)n(-c3ccccc3)c(=O)c2c1C 907495 XOUAXGYVBAJNGK-UHFFFAOYSA-N 406.532 5.039 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@@H]2C(F)(F)F 1068169 TWOJTCAODGATPF-GOEBONIOSA-N 424.810 5.351 0 50 HKAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(Cl)cc1 1110854 XGNVYNYZKLMUBW-UHFFFAOYSA-N 414.962 5.473 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1Cl 1155528 AYJHGDAHARYDHU-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1Cl 1194590 UXTITVFBTYHMNM-UHFFFAOYSA-N 415.898 5.506 0 50 HKAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)Nc1ccc(F)cc1 1446662 KPYALQJRBIAZKQ-OVCLIPMQSA-N 401.416 5.469 0 50 HKAA Cc1cccc(-c2cc(C(=O)N[C@H](C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)c1 2111276 NMKMIQUMVRKBPQ-HXUWFJFHSA-N 422.572 6.999 0 50 HKAA CCc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1 2578202 GLWAQMHVJSAOMO-UHFFFAOYSA-N 409.485 5.812 0 50 HKAA Cc1ccc2nc(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3Cl)oc2c1 8590634 LONQWRKAVJOLJU-UHFFFAOYSA-N 420.852 5.480 0 50 HKAA aggregator CCn1c(COc2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1Cl 17089098 CZHWFYUDFZAOAV-UHFFFAOYSA-N 412.317 5.615 0 50 HKAA Cc1cc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2C(C)C)cs1 17089360 PWFDHCOBVFRRIS-UHFFFAOYSA-N 412.609 6.312 0 50 HKAA CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCn3ccnc3)cc1OC2(C)C 27646423 RZGSWWCABDVBGX-NHCUHLMSSA-N 408.586 6.348 0 50 HKAA in-vitro CCOc1ccccc1N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 55543196 IKVYFWSBVUOHFR-UHFFFAOYSA-N 422.956 5.853 0 50 HKAA Cc1cnc(C(=O)Nc2c(C)cccc2-c2nc3cc(F)ccc3n2C(C)C)cn1 170639195 KHHDHEPCZQMSNX-UHFFFAOYSA-N 403.461 5.082 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(F)(F)F 2325863388 HXYJPTKOHSVKCD-BDXSIMOUSA-N 411.807 5.427 0 50 HKAA O=C(N[C@H](c1ccccc1)c1cccc(Cl)c1Cl)c1ccc(C(F)(F)F)[nH]1 2325874725 YSOQDGXMLPRJTR-QGZVFWFLSA-N 413.226 5.860 0 50 HKAA CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC)c(Br)c2)cc1 724609 CSPTXMCQVJQZFQ-LBPRGKRZSA-N 421.360 5.098 0 50 HKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccccc2F)C[C@@H]1C 898857 LBUKPZAZCTXFCQ-BXKMTCNYSA-N 402.469 5.359 0 50 HKAA O=c1cc(-c2ccccc2)c2ccc(OCc3cc4c(cc3Cl)OCO4)cc2o1 941311 JJWRKBDIMRGFIR-UHFFFAOYSA-N 406.821 5.421 0 50 HKAA Cc1ccc(C(C)C)c(OC(=O)N[C@]2(C(F)(F)F)Oc3ccc(Cl)cc3O2)c1 1050561 WZBJXTNAYVVFKY-LJQANCHMSA-N 415.795 5.548 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 2855765 BNFWQJJMDZSHTJ-INIZCTEOSA-N 401.466 5.421 0 50 HKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1 2972083 SOCZHIYUAYUBCQ-LLVKDONJSA-N 413.686 5.710 0 50 HKAA Cc1cccc(-n2c(/C=C/c3c(C)n(C)c4ccccc34)nc3ccccc3c2=O)c1 4725814 UURYXRKPNCOERR-FOCLMDBBSA-N 405.501 5.665 0 50 HKAA CC(C)COc1cccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3ccccc3n2)c1 5881029 NDWDMULTMQNRME-RTBURBONSA-N 418.537 5.186 0 50 HKAA Cc1cccc(CN2CCC[C@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1 11820773 BSAQGOUITYXYDT-NRFANRHFSA-N 403.501 5.047 0 50 HKAA CCOc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc1 12157165 AUYTVANSKPLYDP-UHFFFAOYSA-N 410.568 5.436 0 50 HKAA CC(C)c1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 14257280 UHOUCVAVWNOYEO-UHFFFAOYSA-N 411.367 5.648 0 50 HKAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2cccs2)CC1)N1CCCCC1 55195916 JQAIZILGTXYFFC-UHFFFAOYSA-N 418.990 5.071 0 50 HKAA N=C1C(c2nc(-c3ccccc3)cs2)=C(O)CN1CCc1c[nH]c2ccccc12 252536048 HMSAXUGDODNXTD-UHFFFAOYSA-N 400.507 5.096 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@@H]32)C1 253499552 ZSUHSKYVVTXINZ-FEFPDWHLSA-N 414.586 5.593 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(Br)o1 682391 KDNCXUBWNOLREQ-UHFFFAOYSA-N 404.647 5.179 0 50 HKAA Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1C 854804 SUIHQWFZPQUFKG-DEOSSOPVSA-N 414.505 5.006 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1I 1110987 ULXGKNLTKUUCNR-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc2)cc1 1113973 WMAKDJRVNDWOST-UHFFFAOYSA-N 417.440 5.123 0 50 HKAA Cc1oc2cc(CC(=O)Nc3ccc(F)cc3F)ccc2c(=O)c1-c1ccccc1F 1117183 QZNBSVNFHLCTPJ-UHFFFAOYSA-N 423.390 5.367 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)o1)N1c2ccccc2Sc2ccccc21 1180915 RVPBMFYWLLRXMX-UHFFFAOYSA-N 417.515 5.658 0 50 HKAA Cc1cccc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccc(Cl)cc3)nc12 2079514 RRXUSLUFDALNCD-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA CCOC(=O)c1cc(C(C)C)sc1NC(=O)Cc1ccc(Cl)c(Cl)c1 2105390 QHEABOOSLRMAFR-UHFFFAOYSA-N 400.327 5.536 0 50 HKAA O=C(N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccs1 2678226 FPKTZWNCODNEIJ-LBPRGKRZSA-N 418.560 5.593 0 50 HKAA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)c1ccc(Cl)cc1Cl 2761757 OEJVZHPWYSQUMN-UHFFFAOYSA-N 410.278 5.744 0 50 HKAA CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)cc3)c(Cl)cc12 2891878 KPRJRYBKHAKXSW-UHFFFAOYSA-N 405.277 5.704 0 50 HKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1cccc(Cl)c1 3085962 GYJDWWMQQUHLDN-UHFFFAOYSA-N 413.471 5.904 0 50 HKAA Clc1ccc2nc(-c3ccc(N4CCOCC4)cc3)c(Nc3ccccc3)n2c1 4765259 JPFLXPNBLUNGME-UHFFFAOYSA-N 404.901 5.235 0 50 HKAA CCOc1ccc([C@@H]2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1 4916895 UCYWTFVWTICKQA-HAVBXNNZSA-N 409.555 5.022 0 50 HKAA O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1cccc2ccccc12 5068742 GFMCNUAIEZEXTE-UHFFFAOYSA-N 408.457 5.008 0 50 HKAA Cc1cccc(-c2nnc(-c3ccc(NC(=O)COc4ccccc4Cl)cc3)o2)c1 9225094 FRHXNISWKWDDLE-UHFFFAOYSA-N 419.868 5.383 0 50 HKAA Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccc(F)cc1 13746472 OQUJLDBRQBQNHF-UHFFFAOYSA-N 406.280 5.664 0 50 HKAA c1ccc(COc2ccc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)cc2)cc1 22078127 HEEBMNBDQIYJIB-KAYWLYCHSA-N 404.598 5.495 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H](Oc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118915827 QGVHXFRFMBIZJE-QNVHSZPASA-N 422.653 7.581 0 50 HKAA C[Si](C)(C)[C@@H]1C=C(CCC2=C[C@@H]([Si](C)(C)C)c3ccccc32)c2ccccc21 169839000 SFGZUGXRFRYLEU-CLJLJLNGSA-N 402.730 7.883 0 50 HKAA Cc1cccc([C@@H]2CC(c3ccco3)=NN2C(=O)c2cccc(Br)c2)c1 225515474 VSHQLFGMYIOZIP-IBGZPJMESA-N 409.283 5.342 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2C)cc1Cl 248122023 YBEJGCJYDDAMPR-DHLKQENFSA-N 418.924 6.289 0 50 HKAA Cc1noc(C)c1[C@@H](C)CC(=O)Nc1ccc2oc(SCc3ccccc3)nc2c1 253421745 NGUZHARZMZQGPU-AWEZNQCLSA-N 421.522 5.857 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CN2 253621859 KWVISVAMQJWJSZ-TYEZVCFBSA-N 413.646 5.287 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)C[C@@H](c1ccsc1)n1cccc1 263588743 XWRQUSZHVMDIKX-YADHBBJMSA-N 419.550 5.213 0 50 HKAA Cc1nc(NC(=O)[C@@H]2C[C@H]2c2cccs2)sc1-c1nc(-c2cccs2)no1 1857798674 WDPNBNZKMQYBOU-GHMZBOCLSA-N 414.537 5.034 0 50 HKAA CC1(C)CC[C@H](NC(=O)CCc2cccc(OC(C)(C)C)n2)[C@H](c2ccccc2)C1 1875329169 IEZVILRLICSXPZ-VXKWHMMOSA-N 408.586 5.670 0 50 HKAA O=S(=O)(Nc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1)c1ccccc1 915528 IVVVPDWYFKQZDT-UHFFFAOYSA-N 410.882 5.062 0 50 HKAA COc1ccc(-c2cc3ccc(O[C@H](C)C(=O)c4ccccc4)cc3oc2=O)cc1 1050447 WVELTVCUJSATQC-MRXNPFEDSA-N 400.430 5.119 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CCCC2 2332246 FXEDHASBOWGOEC-UHFFFAOYSA-N 424.953 6.093 0 50 HKAA O=C(Oc1ccc2ccc(OC(=O)N3CCCCCC3)cc2c1)N1CCCCCC1 2890719 ILORRXQSJWXAKL-UHFFFAOYSA-N 410.514 5.589 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)CSc4ccc(Cl)cc4)ccc3o2)cc1 2999163 VHYRETYJEYDEIS-UHFFFAOYSA-N 408.910 6.187 0 50 HKAA COc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)oc1ccccc12 4698560 CZFMXPVWPABXED-UHFFFAOYSA-N 409.869 6.044 0 50 HKAA O=C(c1ccccc1)c1nc2scc(-c3ccc(Cl)cc3)n2c1-c1ccccc1 5297779 NQJPRLNBSRZIIS-UHFFFAOYSA-N 414.917 6.614 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(C)n2)cc1 11814939 AYYSTGDGCVULJV-VWLOTQADSA-N 411.505 5.058 0 50 HKAA Brc1ccc(SC2CN(C(c3ccccc3)c3ccccc3)C2)cc1 15442750 AYSRARHJXLHJQP-UHFFFAOYSA-N 410.380 6.015 0 50 HKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=S)NCc1ccccc1 17082061 SBYMTEPJQJSQMU-UHFFFAOYSA-N 400.551 5.188 0 50 HKAA CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 25582700 WBKAIRMTZFADDV-ATIYNZHBSA-N 414.505 5.645 0 50 HKAA CC(C)Sc1ccccc1CN(C)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125190 MBZNOZPDFFANOU-XMMPIXPASA-N 402.563 5.713 0 50 HKAA C[C@H](Nc1ccc(-c2nnc(Br)o2)cc1)c1ccc(OC(F)F)cc1 170603402 VOWWBYIWVXJFSG-JTQLQIEISA-N 410.218 5.274 0 50 HKAA Cc1ccc([C@]23C[C@@H](C)Sc4ccccc4N2C(=O)[C@H]3Oc2ccccc2)cc1 248058112 CLEPDLDNNVKAJL-MQVPCNEGSA-N 401.531 5.569 0 50 HKAA CC(C)[C@@H](C)/C=C/[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(=O)C[C@@]12C 257350344 WKSGKUYVQIETQT-RJSSPTQDSA-N 414.674 6.670 0 50 HKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257357620 PBSOPSDEYNTFAZ-BKLINZSGSA-N 404.591 5.688 0 50 HKAA CC[C@@H](NC(=O)Nc1cc(C(C)C)nn1Cc1ccccc1)c1ccc(Cl)s1 1875336505 GQLMZOPIUCNYPQ-MRXNPFEDSA-N 416.978 6.043 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 669814 GIKQIDVYWPKTJU-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCCC3)c3cc(Br)ccc3n2)cc1C 1002870 UHGVOTBLNVWBPB-UHFFFAOYSA-N 409.327 5.517 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccccc1Br 1109360 PNQOYUKHFVXZKQ-UHFFFAOYSA-N 413.237 5.320 0 50 HKAA COc1cc(NC(=O)c2ccc(C)cc2C)ccc1NC(=O)c1ccccc1Cl 1110493 YQVHFSURPFJAJN-UHFFFAOYSA-N 408.885 5.470 0 50 HKAA CCCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1 1144802 ZKCSNZOHIISAJY-UHFFFAOYSA-N 421.353 5.393 0 50 HKAA Cc1cc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)ccc1Br 1156821 RVWSFAZKHMVIJN-UHFFFAOYSA-N 423.521 5.735 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 1166615 HNVYWRGSNNTYFR-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Cc1ccn2c(NC(=O)c3sc(-c4ccccc4)nc3C)c(-c3ccccc3)nc2c1 1191210 RCYAZQIPJIPNNJ-UHFFFAOYSA-N 424.529 5.994 0 50 HKAA Cc1ccc(C(=O)C[C@@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1213939 SDMMYCSVFJFIHE-VWLOTQADSA-N 406.547 5.906 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc(Cl)cc1Cl 1738621 FCGHYEHPPJODAQ-UHFFFAOYSA-N 404.680 6.130 0 50 HKAA Cc1cccc(/C=C/C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)c1 1751061 NCRGYEAUSBLRJZ-CMDGGOBGSA-N 403.334 6.001 0 50 HKAA Cc1cccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)c1 2081822 HODBISVDRSCXBW-UHFFFAOYSA-N 420.556 6.305 0 50 HKAA COc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2879518 TUWNAKVVSUWTCK-UHFFFAOYSA-N 422.484 5.867 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)COc1ccc(Cl)cc1 2886163 CNJWAUBNZJLCLN-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA O=C(Nc1nccs1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 4820773 BNEUXCKWAJOUAN-UHFFFAOYSA-N 408.486 5.673 0 50 HKAA Cc1ccc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)s1 14959099 YSYYWVHGWLJQID-UHFFFAOYSA-N 422.598 5.052 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C(=O)C2CCCC2)C1 15070660 OWHKFZMIAZLOBO-NRFANRHFSA-N 415.537 5.202 0 50 HKAA O=C(Nc1ccc2c(c1)COC2)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 170609759 IACRKVWPEGMMSQ-GOSISDBHSA-N 408.445 5.058 0 50 HKAA Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NCc1ccc(Oc2cnccn2)cc1 253416013 LGVCFJDOGRSWRS-IBGZPJMESA-N 416.525 5.204 0 50 HKAA CC(C)[C@@H](C)/C=C/[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(=O)C[C@]12C 257350343 WKSGKUYVQIETQT-FMFLYRPASA-N 414.674 6.670 0 50 HKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1848443643 KYOFIJXMVNQYFC-CMINHJGPSA-N 412.702 8.233 0 50 HKAA CCN(CC)Cc1nc(NCCC2Cc3ccccc3C2)c2c(C)c(C)sc2n1 1875357766 WBXSTCQPXOCHGZ-UHFFFAOYSA-N 408.615 5.367 0 50 HKAA C[C@@](CC1=CCCCC1)(NC(=O)c1cc2ccc(C(F)(F)F)cc2s1)C(=O)O 2325826991 RHXGQJDRZMCBIN-IBGZPJMESA-N 411.445 5.384 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)NCc3ccccc3F)cc(-c3ccncc3)nc12 1074038 ZIPZCGRLJNYTNZ-UHFFFAOYSA-N 405.860 5.328 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3O)nc2c1 1210339 OVDWZWRINZVVKS-UHFFFAOYSA-N 413.260 6.068 0 50 HKAA Cc1cc2c(cc1C)-c1c(sn(-c3cccc4ccccc34)c1=S)C(C)(C)N2 2092445 HAUZWEJXWAVNOK-UHFFFAOYSA-N 402.588 7.366 0 50 HKAA CCN(CC)CCCn1c(S)nnc1-c1ccc(COc2ccc(C)cc2C)cc1 2793087 CGQDPWUKPLXHRD-UHFFFAOYSA-N 424.614 5.162 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(OCc2ccccc2)c1 2990896 XHURJIVGXQNHDQ-UHFFFAOYSA-N 405.803 6.190 0 50 HKAA c1ccc(CN2CCC(Nc3ncnc4scc(-c5ccccc5)c34)CC2)cc1 4299556 UUVLNXOVNYNPAB-UHFFFAOYSA-N 400.551 5.435 0 50 HKAA CC[C@@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 4592275 GSILGDODSQASEY-CYBMUJFWSA-N 400.479 5.414 0 50 HKAA C[C@@H]1CCC[C@@H](C)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4859478 NYSJESQNLHOFRH-RKVPGOIHSA-N 405.369 5.725 0 50 HKAA O=C(NCc1ccccc1)c1cc2ccccc2o/c1=N\c1ccc(Cl)cc1Cl 8455761 UQKNXKFXSGPMLJ-VYIQYICTSA-N 423.299 5.902 0 50 HKAA Cc1cccc(C)c1NC(=O)N1CCC[C@@H](C(=O)c2ccc3c4c(cccc24)CC3)C1 12302187 YOJSQVWNUXBRDP-OAQYLSRUSA-N 412.533 5.682 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cc1C 20604118 GAAXLLSFJZRSFJ-UHFFFAOYSA-N 409.455 6.904 0 50 HKAA CCCC[C@H](CC)C(=O)OCCCCCOCCOC(=O)[C@@H](CC)CCCC 71769655 UZLAKHWAAOIQOC-SFTDATJTSA-N 400.600 5.693 0 50 HKAA C[C@@H](c1ccc(Oc2ccccc2Cl)cc1Cl)N(C)C(=O)C[C@@H]1COC(=O)C1 1875343258 VTUTVBCSYJZRKN-KBPBESRZSA-N 422.308 5.258 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2nc([C@H]3CCC[C@H](C(F)(F)F)C3)cs2)cc1 2325867262 PQFCEILTDIAAFE-STQMWFEESA-N 404.479 5.088 0 50 HKAA COc1ccc(-c2cc(C(=O)NCCC3=CCCCC3)c3ccccc3n2)cc1OC 656398 QSOJNDUGTOJYEI-UHFFFAOYSA-N 416.521 5.539 0 50 HKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)cc3)c3ccccc3n2)cc1 990952 XIEVXDDGFLMGFR-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4C)c3C)nc2c1 1170252 QBVJHWRFJYAKTA-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc5ccccc45)cc3C2=O)cc1 1188157 SMDISKMIMUZMAJ-UHFFFAOYSA-N 406.441 5.201 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)NC(c1ccccc1)c1ccccc1 2081216 HBSGEBROVBOAAN-UHFFFAOYSA-N 414.332 6.058 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(C)cc1 2107708 GJRGQHXULVIEAW-UHFFFAOYSA-N 423.534 5.860 0 50 HKAA COP(=O)(OC)[C@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1 2495507 XXZOSXMMAQIJIG-HNNXBMFYSA-N 404.628 5.699 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2911869 BWXNXAWIOJGZMJ-KRWDZBQOSA-N 419.337 5.851 0 50 HKAA CCSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2913081 SNPUOGHHLAVZIG-INIZCTEOSA-N 405.310 5.461 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2C)cc1 4756632 XEANCBSVLUYXPW-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA CCOc1c(Br)cc(/C=C/c2ccc3cccc(OC)c3n2)cc1OC 4998356 QMKNQNLZYZBCJU-CSKARUKUSA-N 414.299 5.584 0 50 HKAA O=C(Nc1cc(-c2nc3ccccc3[nH]2)ccc1Cl)c1ccc(Br)o1 10060054 HGPKFYCBDQBNRS-UHFFFAOYSA-N 416.662 5.491 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(C[C@@H]3CC=CCC3)CC2)c1 12479543 YYWHTNLBEUJANT-HXUWFJFHSA-N 404.554 5.369 0 50 HKAA Fc1cccc(CN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 20776587 DHUQTMSUPORZCX-HSZRJFAPSA-N 424.523 5.724 0 50 HKAA O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccccc1OCc1ccccc1Cl 22205982 ZXXOHWFDXGEQBJ-UYRXBGFRSA-N 424.283 5.917 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](Oc4ccccc4)CC[C@H]32)C1 253610020 QGVHXFRFMBIZJE-CECMVTRMSA-N 422.653 7.581 0 50 HKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](OC(C)=O)C[C@@H]3CC[C@H]12 261490480 GOBRRXZUCIHPLG-HCGVMTDGSA-N 404.591 5.386 0 50 HKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1848443644 KYOFIJXMVNQYFC-MDKUPMRXSA-N 412.702 8.233 0 50 HKAA C[C@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccccc1F)OCCO3 1875257075 XDLWIKMVDFYBDD-HNNXBMFYSA-N 412.530 5.182 0 50 HKAA CN(c1nc2ccccc2o1)[C@H]1CC[C@@H](NC(=O)CC(C2CCC2)C2CCC2)CC1 1875336467 FRKFVVJAPONRBD-BGYRXZFFSA-N 409.574 5.298 0 50 HKAA O=C(Nc1sc(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc2ccccc12 2050025115 UIKHOTLYASZKGX-UHFFFAOYSA-N 424.500 7.022 0 50 HKAA O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1cccc(C(F)(F)F)c1F 2325871527 OUKSSGIYSVWVNE-LJQANCHMSA-N 402.391 5.299 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(C)cc23)cc1Cl 1068326 RPIIZFROKBIUGY-UHFFFAOYSA-N 403.869 5.520 0 50 HKAA Cc1sc2nc(SCc3ccc4c(c3)OCO4)n(-c3ccccc3)c(=O)c2c1C 1110565 FLLCNFCCRRPDRW-UHFFFAOYSA-N 422.531 5.085 0 50 HKAA S=c1n(CN2CCC(c3ccccc3)CC2)nc(-c2ccco2)n1-c1ccccc1 1147350 LFFZHLQZVQLVRW-UHFFFAOYSA-N 416.550 5.500 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3o2)cc1 1186652 JSOHPWHXEBJXQO-UHFFFAOYSA-N 400.478 6.053 0 50 HKAA CCSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 1814765 YDJQZKJIUSCZPJ-UHFFFAOYSA-N 402.563 5.439 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1Cl 2935330 DTQPKCGFAOPLNR-UHFFFAOYSA-N 422.937 6.576 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)nc2c1 2982709 IBIOHKPUKXWKQY-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA CCCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1ccccc1 9296381 ZSRHWGCKDCLCOY-UHFFFAOYSA-N 420.460 5.105 0 50 HKAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4cccc(C(C)=O)c4)C3)ccc2c1 12714501 QEIJMOQLVGAFRD-DEOSSOPVSA-N 401.506 5.146 0 50 HKAA Cc1ccc(-n2cc(CN[C@H](C)c3csc(C)n3)c(-c3cccc(C)c3)n2)cc1 14968658 RKLYGEWZKXRUOP-GOSISDBHSA-N 402.567 5.772 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccccn2)c(C)s1 55182950 WIONEUMUOPJHGN-UHFFFAOYSA-N 406.530 5.384 0 50 HKAA Cc1c(Cl)cccc1NC(=O)Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1 72140661 UWFFFGMZMKWZFN-UHFFFAOYSA-N 419.876 5.012 0 50 HKAA c1ccc(-c2ccc(C3=NN4[C@@H](C3)c3ccccc3O[C@H]4c3ccccc3)cc2)cc1 230085968 ZKWOQNSONQFTAY-XCZPVHLTSA-N 402.497 6.596 0 50 HKAA COc1ccc(OC)c2c1[C@H](c1ccc(Br)cc1)O[C@@H]1CCCC[C@@H]21 245226456 XUCXXQOFQMYVJS-ZOCZFRKYSA-N 403.316 5.612 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257350549 YIGWOKYLCVPSEG-HKCRGBGDSA-N 404.679 6.439 0 50 HKAA Cc1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc3c(c2)C[C@H](C)O3)cc1 1775965017 QDVIBAWIUWJEPE-IBGZPJMESA-N 423.516 5.101 0 50 HKAA C[C@@H]1CC(=O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)ccc(Cl)c21 1875358174 MGZWMAKXQUIELD-GFCCVEGCSA-N 416.826 6.693 0 50 HKAA CCN(C(=O)c1cccc(C(=O)N(CC)c2ccccc2C)c1)c1ccccc1C 641374 UJGLFMSBIGSPEM-UHFFFAOYSA-N 400.522 5.637 0 50 HKAA O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Br)o1 885916 KVOKGUZDDUFZOR-UHFFFAOYSA-N 417.646 5.756 0 50 HKAA Cc1cccc2c(C(=O)Nc3nnc(C4CC4)s3)cc(-c3ccccc3Cl)nc12 1073495 KQDWBAQQJQARIU-UHFFFAOYSA-N 420.925 5.845 0 50 HKAA CCCCCOC(=O)c1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1 1781050 VJRPKVXBZCLFLN-UHFFFAOYSA-N 403.906 5.321 0 50 HKAA CCCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc(C)c1-c1ccc(C(C)C)cc1 2101356 LEKJNMJSAOMSEX-GOSISDBHSA-N 415.555 5.531 0 50 HKAA COc1ccccc1COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C 2119233 OIYOORVPECWUBU-UHFFFAOYSA-N 400.474 5.588 0 50 HKAA biogenic Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4309605 UYAHCELMIWOHES-JTHBVZDNSA-N 409.316 6.544 0 50 HKAA CCn1c(SCc2ccc(Br)cc2)nnc1-c1c[nH]c2ccccc12 4828248 DJVSIARHZFHHIU-UHFFFAOYSA-N 413.344 5.501 0 50 HKAA Nc1c([S@](=O)c2ccccc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 16285735 GXUBAEFNQNYDIW-MHZLTWQESA-N 424.494 5.793 0 50 HKAA Cc1c([C@H](C)NCc2cnc(-c3cccc4ccccc34)nc2)cnn1-c1ccccc1 55099451 PTDNNPQULRHUMJ-IBGZPJMESA-N 419.532 5.642 0 50 HKAA Cc1c(C)c(C)c2c(c1C)c(C(=O)c1cccc3ccccc13)c(C)n2CC[C@H](C)O 86032889 MZMAOUFQMUFPEH-INIZCTEOSA-N 413.561 6.339 0 50 HKAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@H]1CCC[C@@H](C(F)(F)F)C1 252457577 TYSBSPPWMGVOLY-KWYWNVNZSA-N 422.329 5.348 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1cccs1 1857798456 HOBPVWAGLWZJQY-SJORKVTESA-N 405.450 5.607 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@H]3c3ccccc3)n2)cc1 1857799123 ORVXPKZFHJOCJF-LEWJYISDSA-N 411.461 5.154 0 50 HKAA CN(CCc1cccs1)c1nnc(-c2ccc3ccccc3c2)n1Cc1ccccc1 1875300149 NICXDGDSWMULRN-UHFFFAOYSA-N 424.573 5.887 0 50 HKAA O=C(CCCc1cc(F)ccc1F)N1CCCN(Cc2ccccc2)c2ccccc21 2325817690 MCOUKTVMTINTPH-UHFFFAOYSA-N 420.503 5.731 0 50 HKAA C[C@H](Cc1ccc2c(c1)OCCO2)Nc1ncnc2sc(-c3ccccc3)cc12 2325853889 GDRLCINZJLBFAC-OAHLLOKOSA-N 403.507 5.173 0 50 HKAA O=C(c1ccc2ccccc2n1)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 2325864351 MXCQWKIGKAATSS-LJQANCHMSA-N 402.441 5.184 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1 669809 LASJFGNYTFLYNY-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2ccccc2Cl)cc1OC 720338 AWEMJCHBVKGAFA-PKTZIBPZSA-N 423.896 5.201 0 50 HKAA CC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 843950 QIRHVOSFSHISSV-UHFFFAOYSA-N 418.294 6.006 0 50 HKAA Cc1cccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)c1C 1142409 BBFYSILPTYDSTL-UHFFFAOYSA-N 403.375 5.691 0 50 HKAA O=C(N[C@@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccccc1 2054629 WTTRWXYMOCNIIA-CQSZACIVSA-N 411.638 5.244 0 50 HKAA O=C(Nc1ccccc1N1CCCCC1)c1cccc(-c2cc3ccccc3oc2=O)c1 2408183 NXHKNJMTCCPLBO-UHFFFAOYSA-N 424.500 5.703 0 50 HKAA COc1ccc([C@H](CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1 2468925 TWTRFZJCSFQJML-NRFANRHFSA-N 410.311 5.884 0 50 HKAA in-vitro O=C(Nc1ccc(F)cc1F)c1cccc(COc2cc(Cl)ccc2Cl)c1 2767866 KRAOAHUWEDJXKM-UHFFFAOYSA-N 408.231 6.103 0 50 HKAA C[C@H](NC(=O)C[C@H](c1ccccc1)c1cc(Br)ccc1O)c1ccccc1 2847266 LJURIXKRVNIXCD-OXJNMPFZSA-N 424.338 5.554 0 50 HKAA CCCCCCc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 2865121 OPVDGNGRIMECKR-UHFFFAOYSA-N 407.561 7.677 0 50 HKAA OCc1cc(OCc2ccccc2)c2c(c1)OC(c1ccccc1)(c1ccccc1)O2 3122424 DOGDKWGBQIDXCY-UHFFFAOYSA-N 410.469 5.430 0 50 HKAA O=C(O)CCCCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21 4521120 IMEVDILDSCXKJW-UHFFFAOYSA-N 423.553 6.121 0 50 HKAA in-vitro COc1ccc(C2=NN(c3ccc(Br)cc3)[C@@H](c3cccs3)C2)cc1 4578212 UNPXNNXOCHJYJC-LJQANCHMSA-N 413.340 5.875 0 50 HKAA Clc1ccc(N2N=C(/C=C/c3cccs3)C[C@H]2c2cccs2)c(Cl)c1 4951866 INCNGKXNUYSUOJ-DKFQHHCZSA-N 405.375 7.137 0 50 HKAA CCc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1 5051136 UTOVTPPZELSICF-HSZRJFAPSA-N 413.448 5.553 0 50 HKAA O=C(c1ccc(Cl)cc1OC1CCN(Cc2ccsc2)CC1)N1CCCCC1 12076201 XBJJPSVFIRVLRK-UHFFFAOYSA-N 418.990 5.071 0 50 HKAA Cc1ccc(-c2cncnc2[C@H]2CCCN(C(=O)/C(F)=C/c3ccccc3)C2)cc1 12156672 VBEWBOLLHZJVEC-KUOTXRDYSA-N 401.485 5.169 0 50 HKAA O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCN(c2ccccc2)CC1 16185315 XXKZEWCMJDLNNL-FCDQGJHFSA-N 402.925 5.229 0 50 HKAA CCCC[C@H](CC)COC(=O)CCSCCC(=O)OC[C@H](CC)CCCC 31362369 NKNLSBYMGKTWDT-BGYRXZFFSA-N 402.641 6.019 0 50 HKAA Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccccc3C)cc2)n1 72441426 KMZSHVJFTJKAIA-UHFFFAOYSA-N 416.529 5.471 0 50 HKAA Cc1ccc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)c(Cl)c1 169759788 IVIJBFMMQRCKRN-IBGZPJMESA-N 402.281 5.022 0 50 HKAA O[C@@H](CNc1nn2cc(-c3ccc(F)cc3)nc2s1)c1c(Cl)cccc1Cl 170637176 IGXNBSMXMZTDJS-HNNXBMFYSA-N 423.300 5.049 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H]3CCCC[C@]32C(C)=O)C1 253500250 HONOKMUVEQPOAM-OBSPVGEUSA-N 412.614 6.256 0 50 HKAA biogenic CSCCc1nc(-c2noc(C3CC3)c2C)n(-c2cc(C(F)(F)F)ccc2C)n1 1875349165 OZQZTBWAUZVBRX-UHFFFAOYSA-N 422.476 5.341 0 50 HKAA CC[C@]1(CC(=O)OCc2ccc(-c3ccc(C)nn3)cc2)CC(=O)c2ccccc2C1 2325862254 NZKOCBQLUVSKKB-AREMUKBSSA-N 414.505 5.111 0 50 HKAA Cc1cc(I)ccc1NC(=O)Nc1cccc2ccccc12 1232645 UPBCXUXTIZNVHB-UHFFFAOYSA-N 402.235 5.397 0 50 HKAA COC(=O)c1c(NC(=O)Cc2c(Cl)cccc2Cl)sc2c1CCCCC2 2730522 GLJYBJXLBFRNKU-UHFFFAOYSA-N 412.338 5.292 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)N3CCc4ccccc43)c3ccccc3n2)c1 2764379 RFZPAXWSLRIIIU-UHFFFAOYSA-N 410.473 5.122 0 50 HKAA O=C(CCc1ccccc1)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1 2835296 UTUOZBIHXHKECU-UHFFFAOYSA-N 424.378 5.709 0 50 HKAA Cc1ccc(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2983455 SQWDCBWCBILKHC-UHFFFAOYSA-N 404.849 5.684 0 50 HKAA COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccc(Cl)c(C(=O)O)c2)cc1 5014023 FLYVUEHAHIYDKI-QFIPXVFZSA-N 406.869 5.403 0 50 HKAA COc1ccc(C2=Nc3ccccc3S[C@@H](c3cccc(Br)c3)C2)cc1 6142290 NNIKVPOTACGMEL-JOCHJYFZSA-N 424.363 6.816 0 50 HKAA COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc3ccccc23)cc1 15773951 YQGQOCMLPPPOCE-BWAHOGKJSA-N 422.484 5.258 0 50 HKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 19878873 CVNHDPOCRKRVGK-ISKFKSNPSA-N 422.887 6.120 0 50 HKAA COc1ccccc1N1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 55543362 VJYTUYXQSCATHG-UHFFFAOYSA-N 410.602 5.318 0 50 HKAA Cc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2 100716696 MAWNUDFHFIOGRD-QGZVFWFLSA-N 401.695 5.058 0 50 HKAA CC1=C[C@H]2C=C[C@H]1[C@@H]1[C@@H]2[C@H]2[C@@H]1[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 253592505 WHPKYFFPEMEUCT-KDURWFAOSA-N 404.553 6.447 0 50 HKAA CC(C)[C@@H](C)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]3[C@@H](O)C[C@]12C 257358678 VTQOHTCWNIBUGQ-IKZAAEMVSA-N 418.706 6.685 0 50 HKAA Cc1ccc(Br)cc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 325754291 ROENGEJXMCDGKB-UHFFFAOYSA-N 409.255 5.412 0 50 HKAA C[C@H](c1ccc(Oc2ccccc2Cl)cc1Cl)N(C)C(=O)C[C@H]1COC(=O)C1 1875343265 VTUTVBCSYJZRKN-ZIAGYGMSSA-N 422.308 5.258 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)NCc1ccnc(N2CCCCCC2)c1 2325862867 LOEWYJDXCGBDKC-UHFFFAOYSA-N 405.542 5.481 0 50 HKAA CCC(C)(C)[C@H](NS(=O)(=O)c1c(C(=O)O)sc2ccccc12)c1ccccc1 2325875959 GYUZQEYTPSRCNP-LJQANCHMSA-N 417.552 5.055 0 50 HKAA COc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1 641104 GGQKRXAHBCDGDR-UHFFFAOYSA-N 409.052 5.259 0 50 HKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCC2 668625 ZGZCAYWGZCTTAC-UHFFFAOYSA-N 405.928 5.534 0 50 HKAA Cc1nc2sc(C(=O)Nc3ccc(Cl)cc3Cl)c(N)c2c(C)c1Cl 719957 FRCXRSAJUFJEME-UHFFFAOYSA-N 400.718 5.708 0 50 HKAA O=C(Oc1ccc(Br)cc1C(=S)N1CCCC1)c1ccccc1Cl 1156500 AWQXPYRVAYVRSW-UHFFFAOYSA-N 424.747 5.093 0 50 HKAA COc1ccc(CC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1OC 1176782 SJOHRCMENKINJT-GCJKJVERSA-N 416.521 5.225 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1 1296966 GIVPJKBNTUYJMD-UHFFFAOYSA-N 413.717 5.733 0 50 HKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cc2ccccc2o1 1790012 ACTCDUPXTDVWHY-UHFFFAOYSA-N 423.255 6.800 0 50 HKAA O=C(Nc1cccc(OC(F)(F)F)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 2969787 OLSYZNTWKVFMNL-UHFFFAOYSA-N 416.182 6.404 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2F)c(OC)c1 4011966 GWSVNZFGUZUIRX-JOCHJYFZSA-N 410.876 5.852 0 50 HKAA Cc1cccc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1C 4856416 AHLSVVASDSVKSV-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA N#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3-c3ccccc32)cc1 4955729 VUXPPEKXKWEBMC-UHFFFAOYSA-N 400.437 5.769 0 50 HKAA Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)C(=O)Nc2ccc(F)cc21 5013559 NHEKPCKXOVIYBI-UHFFFAOYSA-N 409.464 5.692 0 50 HKAA CCc1ccccc1NC(=O)c1cc(-c2ccccc2C)nc2c(Cl)cccc12 6489978 OBTGZELKGBMYFM-UHFFFAOYSA-N 400.909 6.678 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@H](C)c1cnn(-c2cccc(F)c2)c1C 11711912 AAWCTCZUFUOVFF-OAHLLOKOSA-N 421.495 5.112 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@@H](COc3ccc(C)cc3)C2)c(C)o1 19112227 NNOXLVJXBRNLDM-HXUWFJFHSA-N 406.526 5.258 0 50 HKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)cc1 19732343 FLXCODYNTIVVCV-HSZRJFAPSA-N 405.592 5.802 0 50 HKAA CC(C)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 19893449 QHNQNUOKROZDAD-IEBWSBKVSA-N 405.723 5.628 0 50 HKAA Cc1cc(Oc2c(F)c(F)c(/C=C/CN3CCOCC3)c(F)c2F)ccc1Cl 20512986 XJORPOPUUQBKKX-NSCUHMNNSA-N 415.814 5.343 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc32)cc1 20604677 PFXZHOLDGXBOKB-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA CCc1ccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cc1 20615043 XDCUNFJWWCOVDT-UHFFFAOYSA-N 409.455 6.850 0 50 HKAA COc1ccccc1-c1cc2ccccc2n1P(C1CCCCC1)C1CCCCC1 44672279 CVYNBXIELBXSRJ-UHFFFAOYSA-N 419.549 8.227 0 50 HKAA O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@@]1(c1ccccc1)[C@@H]1C[C@@H]12 216558265 WTJXXDASZCAODF-WKFUTDLLSA-N 424.543 6.706 0 50 HKAA O=C(NCc1ccncc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 245310679 JSCCSZCZIMJDCI-LPRBYJFTSA-N 409.533 5.308 0 50 HKAA CCCCCC(=O)Nc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 263640032 UIROGGVDLFYHED-UHFFFAOYSA-N 409.839 6.192 0 50 HKAA CCOC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccc(NC2CCCC2)cc1 953019052 VAOLJOKQOOVOMQ-SFTDATJTSA-N 416.562 5.292 0 50 HKAA C[C@H]1CC[C@]2(NC1)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 1849013401 KWVISVAMQJWJSZ-FIRKVUNCSA-N 413.646 5.287 0 50 HKAA biogenic O=C(Nc1ccc(Cl)cc1)N[C@H]1CCCc2sc(-c3ccc(F)cc3)nc21 1875319112 ZDPBEIMSGFQBII-INIZCTEOSA-N 401.894 5.802 0 50 HKAA CCN(Cc1ccc(C(=O)Nc2ccccc2OCC2CCCCC2)cc1)C(C)C 1875357236 XZGBMKZOEVQJJJ-UHFFFAOYSA-N 408.586 6.128 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)cc1 1006265 URQOHIRPBXSHNK-UHFFFAOYSA-N 424.909 5.370 0 50 HKAA CCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 1179746 OENGRTZLNLDPPP-UNOMPAQXSA-N 417.914 5.374 0 50 HKAA Fc1cccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)c1 1197062 GKYQJEGEKPWNFG-UHFFFAOYSA-N 401.470 5.242 0 50 HKAA O=C(c1ccccc1)[C@@H](S[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 1764170 RJCISMJZIFOITC-NSOVKSMOSA-N 422.549 6.968 0 50 HKAA CCOc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3C=C2[N+](=O)[O-])cc1OCC 2191686 MIFCNUVHGHFFFY-LJQANCHMSA-N 410.253 5.542 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)sc2c1 2745736 SGIKBVOTYGBTGB-UHFFFAOYSA-N 418.971 5.545 0 50 HKAA Cc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@H]2c2ccccc2F)cc1 5050935 OBSKRDVALZHYSL-HSZRJFAPSA-N 413.448 5.607 0 50 HKAA CCCOc1ccccc1[C@@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCC1 6075899 MGEOHISOXPXOLD-IBGZPJMESA-N 401.532 5.307 0 50 HKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2=CCCCC2)cc1 12055157 SEFPQPPWIULKSA-DEOSSOPVSA-N 402.563 5.864 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1ccsc1 13470874 YOPBWSZRYHDZAA-DOFZRALJSA-N 400.628 7.937 0 50 HKAA in-vitro Cc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19885064 IQTBHFIJZHFYKZ-UHFFFAOYSA-N 401.579 5.099 0 50 HKAA Fc1cccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)c1 25583011 DKRJXBYZGLTOTL-IRLDBZIGSA-N 423.285 5.831 0 50 HKAA CC(C)c1cnn2c(N(Cc3ccccc3)C(=O)OC(C)(C)C)cc(Cl)nc12 140282169 KCVVEIFZXCXRJG-UHFFFAOYSA-N 400.910 5.448 0 50 HKAA Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1[C@@H](OC(C)(C)C)C(=O)O 206388689 ZFERZAMPQIXCPM-HSZRJFAPSA-N 405.494 5.476 0 50 HKAA CN(C)c1ccc(N(Cc2ccc[nH]2)C(=O)C[C@@H](c2ccccc2)C(F)(F)F)cc1 757982377 IFLJSNNKACIVDR-NRFANRHFSA-N 415.459 5.350 0 50 HKAA Cc1ccc(NC(=O)N[C@@H]2CCCc3sc(-c4ccc(F)cc4)nc32)c(Cl)c1 1875318241 LDXIFBXDQKZMLE-QGZVFWFLSA-N 415.921 6.110 0 50 HKAA CCOc1cc(C(=O)Nc2ccc(C)cc2Br)cc(OCC)c1OCC 951836 AZIXTQXLZITUEQ-UHFFFAOYSA-N 422.319 5.206 0 50 HKAA O=C1/C(=C/c2ccc3c4c(cccc24)CC3)C(O)=NC(=S)N1c1ccccc1Cl 1137111 AAFZZNKNWZDMEB-SFQUDFHCSA-N 418.905 5.263 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccccc1Br 1141338 UOSGLWBZDRGEHE-UHFFFAOYSA-N 413.246 5.093 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1Cl 1151618 DKUXQMWHDJVQAZ-UHFFFAOYSA-N 405.237 5.100 0 50 HKAA O=S(=O)(NC[C@H](Nc1ccccc1Cl)c1ccccc1)c1ccc(Cl)cc1 1170695 AOJCLGKLEVETEG-FQEVSTJZSA-N 421.349 5.125 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)oc2cc1C 1180246 FFWMCQPIJGBVIB-UHFFFAOYSA-N 407.520 5.300 0 50 HKAA CCc1ccc(NC(=O)c2ccccc2NC(=O)CSCc2ccccc2)cc1 1431529 LWTCUBDPAWDVRY-UHFFFAOYSA-N 404.535 5.373 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1Oc1ccccc1 2749720 OMJLLVXFXOJMBJ-UHFFFAOYSA-N 404.853 6.348 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1 6783574 CDPSTQGSZGTMHF-UHFFFAOYSA-N 412.493 5.228 0 50 HKAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)c2)cn1 20859007 GHIJPLHXEHHFQI-QHCPKHFHSA-N 400.551 5.136 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)o1 20997833 RQERAKGWSZMDRV-VWLOTQADSA-N 402.494 5.064 0 50 HKAA CC(C)c1ccc(-c2nc(CN3CCCCC3)cc(CN3CCCCC3)c2O)cc1 22016815 DHSXYJIYGXNKFW-UHFFFAOYSA-N 407.602 5.549 0 50 HKAA biogenic COc1ccccc1[C@H]1Oc2c(OC)cccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25581840 VMAMYDANOQOVBS-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA CCOc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN12 25582586 WWXYZRFIJIPQOJ-QPPBQGQZSA-N 422.887 6.120 0 50 HKAA COc1cccc2c1O[C@@H](c1ccc(C)cc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 36352150 PQEYDHIRRAVJCS-QPPBQGQZSA-N 404.897 5.899 0 50 HKAA c1c(C2CCCCC2)cc(C2CCCCC2)c(C2CCCCC2)c1C1CCCCC1 71787051 GRKLPRIGRLXLSZ-UHFFFAOYSA-N 406.698 9.877 0 50 HKAA CCO[C@@H]1C[C@@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2 170638796 VJGUQFRSCKCGTR-HUUCEWRRSA-N 409.313 5.034 0 50 HKAA CCC(=O)N(CC[C@]1(c2ccccc2)C[C@H](C)N(C)C[C@H]1C)Cc1ccc(OC)cc1 248106017 FWOQAZJKWCARFG-VHSZZVNMSA-N 422.613 5.122 0 50 HKAA Cc1cc(C)c2[nH]c(C(=O)N(Cc3ccncc3)Cc3ccc(C)s3)c(C)c2c1 952990651 ZTGMXKVSLNRYOH-UHFFFAOYSA-N 403.551 5.701 0 50 HKAA CC(C)[C@H]1C[C@H](CNC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CCO1 1875357626 OKKLBDMEZNEBCP-AUSIDOKSSA-N 414.977 5.176 0 50 HKAA O=C(c1sc2cc(F)ccc2c1Cl)N1CCN(c2cccc(Cl)c2)CC1 702919 ZSOLOKCKPXWJKW-UHFFFAOYSA-N 409.313 5.310 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1Cl 847531 DWVQBOCVAOUMEC-UHFFFAOYSA-N 406.869 6.108 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)OCc1ccc2c(c1)OCO2 921835 OPRNBMJHKZRTLH-UHFFFAOYSA-N 406.221 5.043 0 50 HKAA COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3cccs3)cc2)no1 1113514 WEHAXAPONKAUAO-UHFFFAOYSA-N 411.870 5.379 0 50 HKAA aggregator COc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4)ccc3o2)cc1Cl 1205041 PPUUGVZXOLGSSW-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA COc1ccc2c(c1OC)C(=O)N1c3ccc(Cl)cc3N=C(c3ccccc3)C[C@@H]21 1207362 FOEASFJLSTZSPW-FQEVSTJZSA-N 418.880 5.583 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccc(C)cc2)sc2c1CCC2 1214489 ZGQUAXWMRFPXDL-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccc(C)c3)sc3c2CCC3)cc1 1218939 UOUHWDKKZPKXQO-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 1762062 OFXBJBACTMZJBK-LJQANCHMSA-N 416.285 7.147 0 50 HKAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 1770319 HCEXFNKNMRNXSR-WEVVVXLNSA-N 413.823 5.808 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc3ccccc3c1)Nc1ccccc1-2 2062119 QQXHHYBPEPLOQJ-JOCHJYFZSA-N 414.534 6.087 0 50 HKAA Cc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)c3ccccc3n2)c1 2111274 NMKMIQUMVRKBPQ-FQEVSTJZSA-N 422.572 6.999 0 50 HKAA O=C(c1ccc(F)cc1)c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1 2285095 CJKBUYJMPOPIHG-UHFFFAOYSA-N 404.444 6.334 0 50 HKAA O=C(COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)OCc1ccccc1 2552316 ITGSMVWJSINDMJ-UHFFFAOYSA-N 420.848 5.236 0 50 HKAA C[C@H](NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccccc1 2734293 OFDVXDBIAITIDT-HNNXBMFYSA-N 421.327 6.700 0 50 HKAA CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NC)c2)c(C(C)(C)CC)c1 2840044 PEIGDNSGSFICKE-UHFFFAOYSA-N 424.585 5.439 0 50 HKAA O=C(NCCOc1ccccc1F)c1ccc(CSc2ccc(Cl)cc2)cc1 2943648 ITQJPIVYRUVAHJ-UHFFFAOYSA-N 415.917 5.580 0 50 HKAA COc1ccc(N2C(=O)/C(=C\Nc3cccc4ccccc34)c3ccccc3C2=O)cc1 16677587 VXWPRQIEKNIJCK-ULJHMMPZSA-N 420.468 5.488 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2cc3ccccc3oc2=O)c1 16677663 LDLWEANURRCDPK-UHFFFAOYSA-N 421.452 5.874 0 50 HKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 19878869 CVNHDPOCRKRVGK-LADGPHEKSA-N 422.887 6.120 0 50 HKAA Cc1cccc(/N=c2\scc(-c3ccc(Cl)cc3)n2CCc2ccccc2)c1 102265078 JXPLQRPJAKATKT-LCUIJRPUSA-N 404.966 6.654 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@@H]3CCCC[C@]32C(C)=O)C1 253500248 HONOKMUVEQPOAM-MNTNTIDOSA-N 412.614 6.256 0 50 HKAA biogenic CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]12 1848443604 IQDKIMJGXXRZGR-KWFAFDFMSA-N 416.646 5.698 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3c(=O)o2)cc1)c1ccc(Cl)c(Cl)c1 1125421 CJQKZGIJOJHUFX-UHFFFAOYSA-N 411.244 5.414 0 50 HKAA O=C(NC(=S)Nc1ccccc1Cl)c1cccc2c(Br)cccc12 1182591 QUEQSDVSXMIYPJ-UHFFFAOYSA-N 419.731 5.383 0 50 HKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1I 2061915 IGGTVTRMCREQGA-UHFFFAOYSA-N 413.258 5.519 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)[C@@H]4CC=CCC4)CC3)cc2)c1 12763793 IZBQOIQHGDEYIP-JOCHJYFZSA-N 402.538 5.195 0 50 HKAA Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 16193638 RJVJXGZFKKXPOI-ASDGIDEWSA-N 407.513 5.546 0 50 HKAA Cc1c(-c2ccccc2)c(-c2ccccc2)c(C)c(-c2ccccc2)c1-c1ccccc1 71782886 DALUSGMSSXODQU-UHFFFAOYSA-N 410.560 8.971 0 50 HKAA C[C@@H]1Cc2cc(C(=O)O)ccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 1857783105 PYPJYUQRWCPCHG-MRXNPFEDSA-N 413.473 5.081 0 50 HKAA CCCn1c(C(=O)NS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc2ccccc21 1875343921 YHYUQABPFWFDOR-UHFFFAOYSA-N 424.566 5.218 0 50 HKAA Oc1ccc(SCc2nc(-c3ccc(Oc4ccc(F)c(F)c4)cc3)no2)cc1 2325878604 VYYMUVBFOYLZGV-UHFFFAOYSA-N 412.417 5.805 0 50 HKAA COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCCC2)cc1Br 1078650 DYVTTWIFKUVQKA-UHFFFAOYSA-N 423.738 5.354 0 50 HKAA Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3C)c2)c(C)c1 1128036 YZGCUQXDBHDCOZ-UHFFFAOYSA-N 422.550 5.282 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1C 1134071 DYIZVLICIXVOKC-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2c(F)c(F)c(F)c(F)c2F)cc1 2295928 OAJJSJMMTHJBHU-FQEVSTJZSA-N 404.338 5.462 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)cc1OC 2749600 GZSDYGWZPKEUOJ-GDBMZVCRSA-N 401.572 5.407 0 50 HKAA CCOc1cc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc(OCC)c1OCC 2764744 NXEAZOZDDISOCK-UHFFFAOYSA-N 420.509 5.879 0 50 HKAA Cc1ccc(NC(=O)CSc2nccc(-c3cccc(OC(F)F)c3)n2)c(C)c1 2786004 LGDKZNMTIRDLCW-UHFFFAOYSA-N 415.465 5.093 0 50 HKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1N1CCCCC1 2861420 KGTXDOXTWMWSAR-UHFFFAOYSA-N 403.320 5.009 0 50 HKAA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCCC2)c1ccccc1Cl 2904327 RAMVVBNCYUXTBS-UHFFFAOYSA-N 416.974 5.549 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 4309619 DSVYKWHOBBCSNO-IBGZPJMESA-N 413.315 5.272 0 50 HKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 4794583 JELCWSQFWFNQGP-VDUSKEEQSA-N 408.542 5.037 0 50 HKAA C[C@@H](CNC(=O)c1sc2ccccc2c1Cl)OC12CC3CC(CC(C3)C1)C2 6667857 QZYQUANVAVJBEC-QRYOHXEKSA-N 403.975 5.658 0 50 HKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)c12 20603762 JGECESVHPVRIIW-UHFFFAOYSA-N 413.424 5.628 0 50 HKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 38303652 DQHKOPGHSPUDFM-FHYNQAAESA-N 400.559 5.718 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)C2=CCCC2)CC1 76949836 KRLIWTAHTXECDB-UHFFFAOYSA-N 408.929 5.294 0 50 HKAA O=C(Nc1ccc(I)cc1)C1[C@H]2CCC[C@H]1C2c1ccccc1 100072128 OTSKROMRNIVCFM-YXWAVELNSA-N 417.290 5.060 0 50 HKAA Cc1cccc(Oc2ccc(NC(=O)C3(c4cccc(F)c4)CCOCC3)cn2)c1C 170627124 GDJYEFFHDRSWOW-UHFFFAOYSA-N 420.484 5.317 0 50 HKAA Cc1ccc(S(=O)(=O)N2N=C(c3ccccc3C)C[C@H]2c2ccccc2C)cc1 408525558 AUGKWKCHABCRMX-DEOSSOPVSA-N 404.535 5.152 0 50 HKAA Cc1ccc(NC(=O)c2cccc(Cn3nc(C)c(Cl)c3C)c2)c(OC(F)F)c1 1069216 UVAVNDCCQPFZLC-UHFFFAOYSA-N 419.859 5.364 0 50 HKAA Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)c1ccc(-c2ccccc2)cc1 1170100 DTEPDZMZJLJZCH-UHFFFAOYSA-N 405.457 6.118 0 50 HKAA CC1=C(OC(=O)c2ccc(Br)cc2)C(C)(C)[C@@H](c2ccccc2)OC1=O 1183015 PBQPLSPJDGTYCC-GOSISDBHSA-N 415.283 5.204 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc3ccccc3c1)Nc1ccccc1-2 2062120 QQXHHYBPEPLOQJ-QFIPXVFZSA-N 414.534 6.087 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)Nc1c(Cl)cccc1Cl 2171845 ZMZWXIQDYWLTJJ-UHFFFAOYSA-N 419.695 6.522 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4sc5ccccc5c4Cl)cc3)oc2c1 2317444 NJFXUTHSAFYGMA-UHFFFAOYSA-N 418.905 6.924 0 50 HKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1 2763306 BDEFZVFPLMPTFP-LBPRGKRZSA-N 424.715 5.298 0 50 HKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccc(F)c1 2978956 AFBXYFMOVYLBQS-UHFFFAOYSA-N 400.862 5.398 0 50 HKAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 4452439 HKWXDCJIBMAAFV-UHFFFAOYSA-N 401.572 5.349 0 50 HKAA C[C@@H](c1ccccc1)n1c(SC2c3ccccc3-c3ccccc32)nc2ccccc21 4632144 UCNRAHBDNSOFII-IBGZPJMESA-N 418.565 7.508 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2cccc3ccccc23)n1-c1ccccc1Cl 4659620 DLMYDWNURJCAIY-WUKNDPDISA-N 408.888 6.363 0 50 HKAA aggregator COc1cc(Br)cc(/C=C/c2ccc3cccc(OC)c3n2)c1OC 5013534 OWKICNOHUUSVJV-CSKARUKUSA-N 400.272 5.194 0 50 HKAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Nc2ccc(C)cc2C)CC1 12712467 HPQCZOVZMRSIIZ-UHFFFAOYSA-N 408.542 5.113 0 50 HKAA Cn1cc(CN2CCCC[C@@H]2CCCO)c(-c2ccc(Oc3ccccc3)cc2)n1 15063056 VFMINYFDUZNYAN-JOCHJYFZSA-N 405.542 5.006 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)cc1O 19228245 GYHIQDAEKWQWJU-VWLOTQADSA-N 402.469 5.169 0 50 HKAA COc1ccc(-c2nc(CN3CCCOc4c(cccc4OC)C3)c(C)o2)c(C)c1C 20540318 HONLKYMYYIDVKT-UHFFFAOYSA-N 422.525 5.069 0 50 HKAA CCOc1ccccc1N1CCN(Cc2ccc3c(c2)c2ccccc2n3CC)CC1 55543165 CXTGBQVWMVWZIA-UHFFFAOYSA-N 413.565 5.535 0 50 HKAA CCc1ncc(CN2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)cn1 67974592 WRGSEJMQDZHKEJ-UHFFFAOYSA-N 417.534 5.021 0 50 HKAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)Nc1nnc(C2CCC2)s1 263587221 DPEYLCFPTOQGBI-HXUWFJFHSA-N 402.523 5.379 0 50 HKAA CC[C@@H](Sc1nc2ccc(NC(C)=O)cc2s1)C(=O)Nc1ccc(Cl)cc1 679237 VNXDMTCGDHYTPV-MRXNPFEDSA-N 419.959 5.418 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1C 1167617 VDUPHHOISKOYSI-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1ccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C 1195212 WBKZSIWCTJEIMZ-XMMPIXPASA-N 414.505 5.006 0 50 HKAA COc1cccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 1208426 JILQPSSFJXUCJN-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCCC(=O)Nc1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 2860964 YENPFNHRHDWQDX-UHFFFAOYSA-N 407.322 6.199 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 2981853 FXBKJWNKVSEEGD-UHFFFAOYSA-N 414.505 6.054 0 50 HKAA CSc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1 5441680 NKAQKAONRBOIPW-FQEVSTJZSA-N 409.532 5.734 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 19418405 WZBDINFXSFDSTL-UHFFFAOYSA-N 411.332 5.804 0 50 HKAA CC(=O)c1ccc(N2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1 55031497 FWANRMMBMWJHNU-UHFFFAOYSA-N 422.613 5.512 0 50 HKAA CCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 253499769 HHENOUDBWKNPAB-RDXVJPLOSA-N 400.603 6.401 0 50 HKAA biogenic C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4C[C@H](O)[C@]23C)O[C@]12CC[C@@H](C)CO2 257350723 ZOOSXBKBOJXIDR-RUYUQVRQSA-N 416.646 5.794 0 50 HKAA COc1ccc([C@@H]2C3=C(O)N(C(C)=O)CC3=Nc3cccc4c3c2cn4C(C)C)cc1 409413806 JFAZRGBABGYESZ-QFIPXVFZSA-N 415.493 5.081 0 50 HKAA O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1cccs1 1857798510 KQJRITAUJSVJKB-SJORKVTESA-N 402.475 5.489 0 50 HKAA O=C(N=[S@@](=O)(c1ccccc1)C(F)F)c1ccc(Oc2cccc(Cl)c2)cn1 1875354565 JJOIKTGGKWTTOQ-MUUNZHRXSA-N 422.840 5.417 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccccc3F)cc12 637408 XRWHNZFCXXUILL-UHFFFAOYSA-N 422.843 5.202 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cc(Cl)ccc3Cl)cc12 712327 HILDOLWLUNWAPI-UHFFFAOYSA-N 402.306 5.955 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1159785 XNXRSBGBOXWGRX-UHFFFAOYSA-N 417.353 5.078 0 50 HKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4C)c3)nc2c1 1170116 ZFRKQLLWDOKHQI-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 2386991 VDMPMJZDURHZTB-JOCHJYFZSA-N 421.880 5.395 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc(Cl)cc1 2918301 XBHWNXRLSALWCZ-UHFFFAOYSA-N 418.876 5.938 0 50 HKAA Cc1ccc(-n2c(-c3ccc(Cl)cc3)nc3c(cnn3-c3ccccc3)c2=O)cc1 2970080 ODXXXUPCSZTRQJ-UHFFFAOYSA-N 412.880 5.200 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1C 2979295 HZUATTNAYBPIMT-UHFFFAOYSA-N 401.944 5.207 0 50 HKAA CCCCOc1ccccc1NC(=O)c1cc(OCC)c(OCC)c(OCC)c1 4056112 YJYGAXRFKHKTFT-UHFFFAOYSA-N 401.503 5.314 0 50 HKAA O=S(=O)(c1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccccc1 4724147 YTDBCDPEURLLIM-UHFFFAOYSA-N 406.334 5.385 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1)Nc1ccccc1F 12001118 DAYFCHOHLHLMRW-MRXNPFEDSA-N 408.439 5.475 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(C[C@@H]2CC=CCC2)CC1 12301018 MLBCRRGJFPBSNC-LJQANCHMSA-N 414.553 5.237 0 50 HKAA O=C(c1cccc(Cl)c1)N(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12448155 UXKNEWYYILOOQY-UHFFFAOYSA-N 411.977 5.032 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc32)cc1 20604688 GHJLTKJPJCLUKZ-UHFFFAOYSA-N 413.399 5.432 0 50 HKAA COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1OC 25583238 HLZUBVKOJKBIIE-HYBUGGRVSA-N 404.441 5.085 0 50 HKAA O=C(c1ccccc1)[C@]1(c2ccccc2)CCC(c2ccccc2)=C(c2ccccc2)O1 71770112 PWEVZVYGRGHOGN-SSEXGKCCSA-N 416.520 7.144 0 50 HKAA Cn1c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)nc2ccccc21 86029390 IBOIHFPCQHFOOP-UHFFFAOYSA-N 404.538 7.013 0 50 HKAA O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@@H]1CC(c2cc(F)ccc2F)=NO1 170625813 VEVOPTHNXPWUPP-FQEVSTJZSA-N 414.358 5.042 0 50 HKAA O=S(=O)(c1ccccc1)[C@H]1C[C@H]2c3ccccc3[C@H]1c1cc3c(cc12)[C@H]1CC[C@H]3C1 257358438 ULJOKPJRBKXXKI-ZNIUSHGFSA-N 412.554 5.875 0 50 HKAA CCOc1ccc(-c2nc(COC(=O)Cc3ccc(Cl)c(Cl)c3)cs2)cc1 2325702315 HRMXVLBVYYBAOY-UHFFFAOYSA-N 422.333 5.802 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)Cc1cn2c(C)csc2n1 2325823796 FHRLFWAHZKJMJV-UHFFFAOYSA-N 418.547 5.471 0 50 HKAA COc1cc(NC(=O)COc2ccc(-c3ccc(C)cc3)cc2)c(OC)cc1Cl 945324 UDHBPEXBMGNXAZ-UHFFFAOYSA-N 411.885 5.350 0 50 HKAA Brc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2)cc1 1071980 WJXGGMZGKGIAHO-UHFFFAOYSA-N 422.326 5.490 0 50 HKAA Brc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1 1112476 JOFDBPPKSYZYNH-UHFFFAOYSA-N 423.339 5.384 0 50 HKAA Cc1ccc(C)c(-c2csc(NC(=O)c3csc4c3CCCC4)c2C(N)=O)c1 1116281 ZZJGFLKOSMFETL-UHFFFAOYSA-N 410.564 5.323 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc2ccccc2cc1OC 1209698 HFNRBASOOVYYSV-UHFFFAOYSA-N 424.456 5.918 0 50 HKAA CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc(Br)cc2)CC1 1225983 USIHFKKMQCDUFR-UHFFFAOYSA-N 410.352 5.316 0 50 HKAA CC[C@@H](Sc1nc(C)cc(-c2ccccc2)n1)C(=O)Nc1cccc2ccccc12 2768450 LZGHPNMDCRCEHB-HSZRJFAPSA-N 413.546 6.115 0 50 HKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(F)cc2)cc1Br 2842266 DOGZRRULGRNCEL-UHFFFAOYSA-N 409.324 5.013 0 50 HKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2F)cc1 2857574 HEBJPHWPAVATHH-UHFFFAOYSA-N 403.409 5.454 0 50 HKAA CC(=O)N(Cc1ccc2c(c1)OCO2)c1ccc2oc(-c3ccc(C)cc3)nc2c1 4701020 VNSQLVIQVSHYAB-UHFFFAOYSA-N 400.434 5.085 0 50 HKAA O=C(Cc1ccccc1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 4717704 UCWYSWWXNJUSES-UHFFFAOYSA-N 405.497 5.883 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 5200725 MWWWJJDETVHYHX-UHFFFAOYSA-N 412.420 6.048 0 50 HKAA O=C(O)c1ccccc1C(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 5517102 ATZJFCRJTQDPHT-UHFFFAOYSA-N 412.470 5.332 0 50 HKAA COc1ccc(Cl)cc1NC(=O)N1CCC[C@H](C(=O)c2cccc(Cl)c2)C1 12057094 QQUPVOIGONKXTM-AWEZNQCLSA-N 407.297 5.129 0 50 HKAA Cc1cc(CN(C)Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)n[nH]1 12317619 PTMLNLDSEPCBBS-UHFFFAOYSA-N 409.534 5.020 0 50 HKAA Clc1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccc(Br)cc2)cc1 45068156 PMZPQBLJURJEAC-GOSISDBHSA-N 417.759 6.520 0 50 HKAA c1ccc(-c2ccc(-c3n[nH]cc3CN[C@@H](Cn3cccn3)c3ccccc3)cc2)cc1 55243437 MKHBLIBKIPVSLF-SANMLTNESA-N 419.532 5.471 0 50 HKAA Cc1cc(-c2ccc(Br)cc2)c(C)cc1-c1ccc(Br)cc1 63363118 DLTBZPUNQPKBQY-UHFFFAOYSA-N 416.156 7.162 0 50 HKAA in-vitro CCOc1ccc(NC(=O)NCC(C)(C)CCCC(OC)OC)c(C(F)(F)F)c1 225852421 YKGWWCAIPLJGML-UHFFFAOYSA-N 420.472 5.041 0 50 HKAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254698993 DOSRQPWOVOSXQH-LMTFTFCOSA-N 424.966 5.036 0 50 HKAA CN(C)Cc1ccc([C@@H]2CCCCN2C(=O)c2cc3cccc(Cl)c3n2C)cc1 952973737 BCKJSFIYEBENGO-NRFANRHFSA-N 409.961 5.261 0 50 HKAA O=C(Nc1ccc(C2(C(=O)O)CCC2)cc1)OCC1c2ccccc2-c2ccccc21 1772715668 KRFXWTBJHKVUAI-UHFFFAOYSA-N 413.473 5.554 0 50 HKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)C(=O)OC2(C)C 2325842364 WBHYYOZQVHPNQN-UHFFFAOYSA-N 400.478 5.265 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 1167431 YLPDUFKWUSTETK-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1C 1170065 GVOORHVLJMVLFJ-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(C)c4)c3)nc2c1 1174700 KRRACMSREAFPSX-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(I)cc2C)cc1 1778072 VUZNADZOSUYHNA-IZZDOVSWSA-N 421.278 5.040 0 50 HKAA CCCCCCOC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 1807757 DYWPABJLSITKFH-UHFFFAOYSA-N 415.533 6.194 0 50 HKAA biogenic O=C(CSc1ncnc2sc3c(c12)CCC3)c1ccc(-c2ccccc2)cc1 1895178 YFLCRWCHGDXKNW-UHFFFAOYSA-N 402.544 5.822 0 50 HKAA COc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1Br 2027260 FYFUTFXQLONNOK-UHFFFAOYSA-N 409.327 5.483 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)Nc3ccccc3Cl)c2)cc1 2086343 RTAXYAJQCVVCNR-UHFFFAOYSA-N 406.913 6.142 0 50 HKAA Cc1ccc(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(C)c1 2688109 OUPXVOBPZQXGGB-INIZCTEOSA-N 406.140 5.495 0 50 HKAA O=C(Nc1ccc(Br)cc1F)[C@H](Sc1ccccc1)c1ccccc1 2729564 CXNMNFGUUWWRCG-LJQANCHMSA-N 416.315 6.060 0 50 HKAA Cc1ccc(C)c(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1 2811566 HISNWDUXTRMOAF-UHFFFAOYSA-N 404.311 6.420 0 50 HKAA aggregator CCCN(CCC)C(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCCC2 2965437 ZCDIOROAKKDJRL-UHFFFAOYSA-N 416.562 5.671 0 50 HKAA CCOC(=O)c1c(NC(=S)NCc2ccc(C)cc2)sc2c1CCCCCC2 5979990 YTQMGBZGEQTDEQ-UHFFFAOYSA-N 416.612 5.379 0 50 HKAA CCc1ccc(CN(Cc2ccco2)C(=O)c2cc(-c3ccc(Cl)cc3)on2)cc1 8830942 SPOJVUFGHRDBBW-UHFFFAOYSA-N 420.896 5.993 0 50 HKAA Fc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(Cc3cccs3)CC2)c1 12056976 IPUGNVMLARTFIJ-UHFFFAOYSA-N 421.463 5.743 0 50 HKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1 12132688 PUDAQMHSFSDNFG-NRFANRHFSA-N 405.567 5.131 0 50 HKAA O=C(O)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccc(OC2CCCC2)cc1 12429070 GCXBAQOKJFLUBA-IBGZPJMESA-N 422.308 5.261 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(C)c1C 12710241 NMYKRTSCBSQBSN-SANMLTNESA-N 414.553 5.028 0 50 HKAA Cl/C(=C\c1ccccc1)CN1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1 19745567 DGPVABQOZMSUOR-XGHSKXIFSA-N 422.960 5.200 0 50 HKAA Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1 19789714 YUCZJYXPDBNCMY-SANMLTNESA-N 419.532 5.205 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)s1 20605275 HODFRLNJNXPGKD-UHFFFAOYSA-N 404.369 5.674 0 50 HKAA COc1ccc(CO[C@H]2C(=O)[C@@]3(/C=C\Oc4ccc(OC)cc4)CC[C@H]2C3(C)C)cc1 102319349 WQRNYDIDPNHMID-DILGNDRMSA-N 422.521 5.187 0 50 HKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915734 AMNBDMZNFAQUHN-NKMCXGMGSA-N 402.707 7.715 0 50 HKAA CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618408 OZECWFPVTZFAIU-OAQYLSRUSA-N 418.547 5.360 0 50 HKAA C[C@H](CCc1ccccc1)NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221975069 WKJSVUYKQBFMRJ-YSAUCHIOSA-N 404.392 5.248 0 50 HKAA 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 1775953588 WQLVFSAGQJTQCK-WNUIRJQYSA-N 414.630 5.714 0 50 HKAA CC(C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(C(=O)O)c1 1857783855 ATAKUSISRQPYKV-XMMPIXPASA-N 415.489 5.621 0 50 HKAA CN1CCc2ccc(-c3nc(-c4ncoc4-c4cccc(C(F)(F)F)c4)no3)cc21 2325843184 YEYSFCFUOLKRLT-UHFFFAOYSA-N 412.371 5.070 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc1 1067305 WUGIRYPWFAEZJI-UHFFFAOYSA-N 414.505 5.488 0 50 HKAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cc(Cl)c(OC)c(Cl)c1 1068052 GPACELIBQPSRPV-NSHDSACASA-N 411.354 5.642 0 50 HKAA CC[C@@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1 1113075 GUYDRODZOZMFRN-MRXNPFEDSA-N 401.329 5.705 0 50 HKAA COc1ccccc1-c1cc(-c2ccccc2)nc2sc(C(=O)NC3CC3)c(N)c12 1126027 DVTNHSGNWBNTKF-UHFFFAOYSA-N 415.518 5.113 0 50 HKAA CCOC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770964 JLJKMLPRMIMBQA-UHFFFAOYSA-N 412.747 5.668 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Br)cc3)c3ccccc3n2)o1 2736548 QUGORDQCHNVMAV-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA COc1ccc(C(=O)[C@H](C)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 2845897 SRBIBDVUIVTSRP-HNNXBMFYSA-N 409.869 5.251 0 50 HKAA COc1cc(CN2CCN(c3cc(C)ccc3C)CC2)ccc1OCc1ccccc1 4980948 NHQXCFSJCFKYEB-UHFFFAOYSA-N 416.565 5.213 0 50 HKAA CCCCCOc1ccc(C(=O)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1 5048131 DAPGAWMSXREJNR-UHFFFAOYSA-N 408.542 5.570 0 50 HKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21 12524096 XKNDOQYVKIKTTR-ZYKOEDHHSA-N 405.562 5.137 0 50 HKAA COC(=O)c1cc(C)sc1NC(=S)Nc1cc(C(F)(F)F)ccc1Cl 17088119 ORSRFXXAFWCGHT-UHFFFAOYSA-N 408.854 5.324 0 50 HKAA O=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@H](c1ccccc1)CC4 65365144 ZCXPEDBXMWCLTK-LLVKDONJSA-N 416.424 5.135 0 50 HKAA COc1ccc2cc(-c3n[nH]cc3CN3CCCC[C@H]3c3nccs3)ccc2c1 76871618 FCVFFOAJPNHQFI-NRFANRHFSA-N 404.539 5.422 0 50 HKAA O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]12C(=O)c1cccc3cccc2c13 169621006 TUYCVRTUFAKYRA-ONBPZOJHSA-N 408.884 6.224 0 50 HKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(C(C)C)cc3)C2)c(O)o1 198448256 WODHRZPTYSCDKH-QFIPXVFZSA-N 405.519 6.135 0 50 HKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@H]([C@@H](C)OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@H]2C1 253611696 VDZDKQBSTYNFGG-WTQHIPSCSA-N 404.591 5.529 0 50 HKAA Cc1cc(NC(=O)N(C)[C@H](c2ccncc2)c2ccc(Cl)cc2)c(Cl)cc1F 487352619 IYMIJYDIMDVJFF-FQEVSTJZSA-N 418.299 6.089 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(OCC(C)C)cc2)c1 861576 HFWVMOIQAFVPPL-UHFFFAOYSA-N 402.494 5.534 0 50 HKAA O=C(COc1cccc(Br)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 943920 BCUHJOMFOLIJKO-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA COc1ccc(C(=O)C[C@H](c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 947917 XJVLXRMNDAHOKS-JOCHJYFZSA-N 414.910 5.137 0 50 HKAA CCOc1nc(Sc2ccccn2)nc(N(c2ccccc2)c2ccccc2)n1 1446028 IDRFYBHHWURQAI-UHFFFAOYSA-N 401.495 5.286 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(F)cc2)s1 1769922 BYRIPWFPXOCGOM-UHFFFAOYSA-N 404.894 5.324 0 50 HKAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775107 QZXSWPWHWMGATR-QGZVFWFLSA-N 416.857 5.349 0 50 HKAA Clc1ccc(CSc2nnc(C3(c4ccccc4)CCCC3)o2)cc1Cl 2297507 RSENAPGOTJBKMY-UHFFFAOYSA-N 405.350 6.529 0 50 HKAA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3C[C@@H]3c3ccccc3)c2C(=O)OC)cc1 2763817 UVOSSWOBSDIMKK-UXHICEINSA-N 419.546 5.815 0 50 HKAA CCOC(=O)c1c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)sc2c1CCC2 2789527 QQUITJMKNQXIMQ-LSFYCGQFSA-N 401.572 5.349 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3C)oc2cc1C 2984845 YLGPESFNZSIOEY-FMIVXFBMSA-N 416.908 6.725 0 50 HKAA CC(=O)Nc1c(C)cc(C(c2cc(C)c(NC(C)=O)c(C)c2)c2ccco2)cc1C 4459244 ZHKKBKWNRQQIRE-UHFFFAOYSA-N 404.510 5.610 0 50 HKAA Cc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 4681252 QARVXPZIYBUZPI-UHFFFAOYSA-N 418.880 5.828 0 50 HKAA CCCOc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1 4758654 OUYMCSULSQWIGZ-UHFFFAOYSA-N 413.886 5.497 0 50 HKAA COc1ccc([C@@H]2CCN(Cc3c(F)cccc3F)c3c(C)cccc3S2)cc1 11981229 DMGDZICCEJXAGT-QFIPXVFZSA-N 411.517 6.526 0 50 HKAA Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(CCCc2ccccc2)C1 12456278 BWUKTQPOXWAMGH-QFIPXVFZSA-N 418.610 5.285 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)n1 17013327 GIFAGLWMDWHWAP-UHFFFAOYSA-N 407.905 5.035 0 50 HKAA Cc1oc(-c2ccoc2)nc1CN1CCC(Oc2cccc(C(F)(F)F)c2)CC1 19145993 DIFPSHPBNBGAMF-UHFFFAOYSA-N 406.404 5.305 0 50 HKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)c1 20604832 GXZKSAJKIPLZMD-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA CCOP(=O)(CCCCCCCCCCP(=O)(OCC)OCC)OCC 38594930 JSLDHSYSRUFYMI-UHFFFAOYSA-N 414.460 6.639 0 50 HKAA c1cc(-c2ccc3oc4ccccc4c3c2)cc(-n2c3ccccc3c3ccccc32)c1 142338709 YEWVLWWLYHXZLZ-UHFFFAOYSA-N 409.488 8.350 0 50 HKAA CCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCC)CC3)cc2)cc1 245189309 QIEMVWGALIVVIT-HCGLCNNCSA-N 406.610 8.103 0 50 HKAA CCc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cccc3ccccc23)cc1 1775965151 GSZYQVJKKWMRGX-UHFFFAOYSA-N 405.519 5.386 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)N(C)Cc1ccc(F)c(Cl)c1 1875342639 ANWMOYWASRXXDD-UHFFFAOYSA-N 420.315 5.266 0 50 HKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1cccs1 646595 YQEHEBINPVSGOX-LBPRGKRZSA-N 423.485 5.021 0 50 HKAA COc1ccc(NC(=O)Cc2c(SC)c3ccccc3n2Cc2ccccc2)cc1 712683 VJMHLVJMZJVISJ-UHFFFAOYSA-N 416.546 5.601 0 50 HKAA aggregator COc1ccc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1OC 808743 RZLWJEGSDXZNPQ-HNNXBMFYSA-N 412.283 5.094 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1 1128397 SRVCLKCHEUYHEK-UHFFFAOYSA-N 416.924 5.268 0 50 HKAA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)coc2cc1OCc1ccccc1 1157023 JTNXKJWJTXLUCE-UHFFFAOYSA-N 422.484 5.787 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1ccc(Cl)cc1C(F)(F)F 1216285 SOVYOODFLQJBEK-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1 2856962 XGPRAIDOUNVNHG-MRXNPFEDSA-N 401.466 5.421 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccc(F)c1 2942666 GEZUYJZVMFTVLN-UHFFFAOYSA-N 411.230 5.649 0 50 HKAA Cc1ccc2c(c1)S[C@@H](c1ccc([C@@H]3Sc4ccc(C)cc4S3)cc1)S2 3051852 VIQRSHKIKHIZKM-SZPZYZBQSA-N 410.654 8.097 0 50 HKAA O=C(NCc1ccc(-n2cccc2)cc1)c1cc(-c2ccccc2)nc2ccccc12 4709522 JAGDRECPIHSDER-UHFFFAOYSA-N 403.485 5.623 0 50 HKAA Cc1ccccc1-n1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 4898534 COSCGTZRFBDNCG-ACCUITESSA-N 407.300 6.171 0 50 HKAA CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(Cl)cc1 5478511 HOKAODJMPVEVJW-UHFFFAOYSA-N 408.752 5.673 0 50 HKAA COc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)sc2c1 8769947 QLUIWCYVFKTFKM-UHFFFAOYSA-N 418.902 6.078 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc(Cl)c1Cl 9065526 QNQZDTHGMCMWTR-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA O=C(O)CCc1ccc(-c2ccc(F)cc2)n1NC(=O)c1ccc(Cl)cc1Cl 9094823 KTKPVSZLTSJFPY-UHFFFAOYSA-N 421.255 5.002 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC(Oc2ccc(Cl)cc2)CC1 12019945 OAUWMPIYOGKFQA-UHFFFAOYSA-N 418.871 5.625 0 50 HKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 25782684 RVCJUPSBJKYDQG-OXJNMPFZSA-N 419.308 6.436 0 50 HKAA COc1ccc([C@@H]2OC[C@@]3(COC(=O)Nc4ccccc4)[C@@H](C)C=C(C)[C@H]2[C@@H]3C)cc1 138975772 OGCHLIHOPGTPPY-FBAMQAQXSA-N 421.537 5.850 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc(Cl)cc1 169811516 GZJNLVYEAQGOSJ-UHFFFAOYSA-N 401.610 6.396 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H](OCc2cccnc2)C1 200577887 PUDQDHHMEQKGKX-QFIPXVFZSA-N 413.521 5.379 0 50 HKAA CCCC[C@H](CC)COC(=O)c1ccc(CO)cc1C(=O)OC[C@H](CC)CCCC 498051306 PCFGQUQZPOHRJV-VQTJNVASSA-N 420.590 5.925 0 50 HKAA CC1(C)CC(=O)c2c(O)cc(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2O1 1050272 OGTTYUSWZTXIQQ-UHFFFAOYSA-N 402.446 5.065 0 50 HKAA O=C(Nc1cccnc1)c1cc(-c2cccc(Br)c2)nc2ccccc12 1111896 HQQUVIBABMLHRE-UHFFFAOYSA-N 404.267 5.312 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(C2CCCCC2)s1 1132575 QUJBQXPKUYBRII-JTQLQIEISA-N 400.331 5.299 0 50 HKAA COc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1 1215226 MAXKHVJHGOPIOQ-UHFFFAOYSA-N 407.253 5.226 0 50 HKAA Cc1ccccc1-c1c(C(F)(F)F)oc2c(C)c(OCc3ccccc3)ccc2c1=O 2581657 MIAOVSUOHFORTQ-UHFFFAOYSA-N 424.418 6.675 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2cc(Cl)ccc2Cl)sc(C)c1C 2773537 BYRZNTHTDMSLNQ-JTQLQIEISA-N 416.326 5.254 0 50 HKAA O=C(Nc1cccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)c1)c1ccco1 4833391 RXWDKORPJCVPJK-UHFFFAOYSA-N 410.473 5.375 0 50 HKAA Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2ccccc2)N2NC=NC2=N1 5738171 FSAOZVHTZNUKHR-GOTSBHOMSA-N 412.880 5.144 0 50 HKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(-c2cccnc2)nc2ccccc12 6829867 IGSIGKBXCLINGY-UHFFFAOYSA-N 416.484 5.535 0 50 HKAA O=C(c1cc(C2CC2)n[nH]1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 11936173 DEUUWDNCHBGVQZ-QHCPKHFHSA-N 416.912 5.210 0 50 HKAA Cc1nc(NCc2ccccc2-c2ccco2)sc1-c1ccn([C@H]2CCOC2)n1 12079385 YLOMFVHHDBJMIL-KRWDZBQOSA-N 406.511 5.149 0 50 HKAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN(C(=O)CC4CCCC4)C3)cc2)c1 12705976 CXZPYNGBGSZKLA-JOCHJYFZSA-N 420.553 5.120 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCCC[C@@H]2c2cccc(OC)c2)c(C)o1 14961694 HKBXEVAXXSCDHU-HSZRJFAPSA-N 406.526 5.785 0 50 HKAA COC[C@@H](C)Oc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CCCC2)cc1 14971335 JDXQRDAQWDYMKV-QGZVFWFLSA-N 401.934 5.339 0 50 HKAA CC(C)c1ccc(N[C@H](c2ccc(Cl)cc2)P2(=O)OCC(C)(C)CO2)cc1 22130745 PMIJQVCKZPXNLH-FQEVSTJZSA-N 407.878 6.840 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 55060518 VJHQCCNYALSKLM-UHFFFAOYSA-N 423.649 5.133 0 50 HKAA Cc1cccc(N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)c1C 55544040 IYXDRMKOEANGOP-UHFFFAOYSA-N 406.957 6.071 0 50 HKAA CC(C)[C@@H](NC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2)c1ccc2c(c1)OCCCO2 222020030 KKTXYFVRTXEOJK-UUYBIOKYSA-N 417.977 5.239 0 50 HKAA O=C(Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1)c1cccnc1Cl 263639606 ABLRJVWXAHWSJL-UHFFFAOYSA-N 419.215 5.178 0 50 HKAA Cc1csc(Sc2ccc(NC(=O)NCC3SCCS3)cc2Cl)n1 1875347752 RTSXHLPRTKOCKP-UHFFFAOYSA-N 418.034 5.184 0 50 HKAA C[C@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3ccccc3)c2c1=O 645451 SAPDVJHXJCOBJL-CQSZACIVSA-N 424.909 5.083 0 50 HKAA Cc1cccc(N2CCN(C(=S)c3ccc(OCc4ccccc4)cc3)CC2)c1 939658 GWQATYHXRSUMTH-UHFFFAOYSA-N 402.563 5.072 0 50 HKAA CCOc1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 944968 XUUMHQZLPPOLCJ-UHFFFAOYSA-N 406.320 5.163 0 50 HKAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1sc2ccccc2c1Cl 1065229 KUOZOQAOGYDQDO-UHFFFAOYSA-N 407.322 5.297 0 50 HKAA Cc1nnc(SCc2ccc(C(=O)c3ccc(Cl)cc3)o2)n1-c1ccccc1 1080706 PMUFZQFGXVQWPX-UHFFFAOYSA-N 409.898 5.345 0 50 HKAA O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12 1504827 YCOHEPDJLXZVBZ-XMMPIXPASA-N 400.503 5.074 0 50 HKAA O=C(NC(=O)C(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 2299866 YXMPKADXRPLQLC-UHFFFAOYSA-N 420.512 5.434 0 50 HKAA CCn1c(COc2ccc(C)cc2)nnc1SCc1ccc(Br)cc1 2443541 QTQBHENXRCCLJN-UHFFFAOYSA-N 418.360 5.240 0 50 HKAA c1ccc2c(c1)C(=c1sc(=C3c4ccccc4-c4ccccc43)s1)c1ccccc1-2 2518890 JFJQVRRXRDCHBE-UHFFFAOYSA-N 416.570 6.265 0 50 HKAA CCOC(=O)c1cc(C(=O)Nc2ccc(C(C)C)cc2)n2ccc3ccccc3c12 2544955 NBHKPNXQUBQBEZ-UHFFFAOYSA-N 400.478 5.645 0 50 HKAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)c1sc2cc(Cl)ccc2c1Cl 2790961 QQTZRBITPCMDNS-UHFFFAOYSA-N 422.667 6.715 0 50 HKAA COc1cccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 2861013 NKKWPFMIIQZOQV-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@@H](c2ccccc2F)N1c1ccccc1 2869475 OCVSOVYDLQJREY-HXUWFJFHSA-N 405.812 5.335 0 50 HKAA Cc1ccc(C(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c(C)c1 2989798 BHBITPIMNFOVDK-UHFFFAOYSA-N 417.509 5.665 0 50 HKAA COc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)oc2ccccc23)cc1Cl 5102787 OBKMVUWGRUDBGJ-UHFFFAOYSA-N 410.882 5.375 0 50 HKAA O=C(c1ccccc1C(F)(F)F)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11662193 JJBZPTSKFUMTMM-JOCHJYFZSA-N 421.422 5.370 0 50 HKAA O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)OCC1c2ccccc2-c2ccccc21 14632637 CRUQGOIDPMKBGN-KOSHJBKYSA-N 419.521 5.291 0 50 HKAA CC(=O)Nc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cc1 14882132 LSPYMLZRIKIQEQ-UHFFFAOYSA-N 422.912 5.066 0 50 HKAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(C)c2)c(C)n1 14949567 VEYZBQSIESEIBE-SANMLTNESA-N 414.553 5.157 0 50 HKAA O=C(CSc1nc2ccccc2c(=S)n1-c1ccccc1)c1ccc(Cl)cc1 25579832 SFHBFLMLSFXAAK-UHFFFAOYSA-N 422.962 6.383 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccs3)C[C@@H]21 169685666 KRQMAVGWRPJGKJ-AVRDEDQJSA-N 412.461 5.667 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1 245241553 IUVVUSRWRXYRGT-UPVQGACJSA-N 422.887 6.120 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CO2 257356164 GMBQZIIUCVWOCD-WYYPCIAFSA-N 416.646 5.794 0 50 HKAA O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587663 JRXBJLBOTFHFGM-MRXNPFEDSA-N 406.407 5.581 0 50 HKAA FC(F)(F)CCc1nc(-c2cccc3c4c([nH]c23)CCCC4)n(C2CCOCC2)n1 1875348652 XWHSOWAMFQAIKW-UHFFFAOYSA-N 418.463 5.152 0 50 HKAA CC(=O)Nc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 639779 XRMJSAOYQKSIFA-UHFFFAOYSA-N 418.063 5.059 0 50 HKAA CC(=O)Nc1nc2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2s1 671285 JNIVQDXIYUVIKT-UHFFFAOYSA-N 401.900 5.375 0 50 HKAA COc1cccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 828017 HFYRQDNWFBMEAC-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCc2ccccc2C1 1083476 WBCZRHMCKHLJBR-UHFFFAOYSA-N 402.277 5.364 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3ccc(C)cc3C)c3ccccc23)cc1 1175725 DYNOEFIRVXWNIQ-UHFFFAOYSA-N 424.548 6.139 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3C)nc2c1 1211004 CRLNZCFVFJUAHI-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1C 1220010 YPFPUPOXTAWOPF-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA COC(=O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccccc1 1471286 MSXJXQQXPHOUBL-UHFFFAOYSA-N 415.927 5.068 0 50 HKAA COc1ccc(C)cc1NC(=O)SCCSC(=O)Nc1cc(C)ccc1OC 1754054 YRVGXYUCMVIKAJ-UHFFFAOYSA-N 420.556 5.551 0 50 HKAA COc1ccc(OCc2ccc(COc3c(Cl)cccc3Cl)cc2)c(Cl)c1 1891911 XXMDDBVNWRWNCW-UHFFFAOYSA-N 423.723 6.813 0 50 HKAA in-vitro O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 2585886 MHQMTMDZWLOODM-QFIPXVFZSA-N 421.880 5.395 0 50 HKAA O=c1nc(/C=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(C(F)(F)F)[nH]1 4494378 PMXUHAOCLAPTCA-PLNGDYQASA-N 400.278 5.238 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)CCc1ccc(-c2ccccc2C(F)(F)F)o1 4542886 YRRAHUBNRRWSEX-UHFFFAOYSA-N 407.819 6.499 0 50 HKAA CC(=O)NCC[C@H]1CCCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C 12050919 GLBFPGIAYRBDLM-XMMPIXPASA-N 417.553 5.198 0 50 HKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 15931523 VFEPDXBSAUMFRV-UHFFFAOYSA-N 423.406 5.114 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2)cc1 25583570 ZDSMBFCZENIMEJ-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA O[C@@]1(c2ccccc2)CCCN(CCCOc2ccccc2)[C@H]1Cc1ccccc1 96027088 WCRLWBVDNJNKFA-RRPNLBNLSA-N 401.550 5.050 0 50 HKAA O=C(O)[C@@H]1CC[C@H]2CCCC[C@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 250843077 GRMBEHUFNDWEDS-AVIJNYRZSA-N 405.494 5.043 0 50 HKAA O=C1C[C@@H](c2ccsc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253408873 LDYBRQNJZFAEMO-AWEZNQCLSA-N 424.861 5.322 0 50 HKAA O=C1C[C@H](c2ccnc3ccccc23)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586864 YZQNVUIBJBOGBH-OAQYLSRUSA-N 403.485 5.712 0 50 HKAA biogenic CCCCC(=O)Nc1ccc(NC(=O)[C@@H](C)Oc2ccc(F)cc2Cl)cc1C 822816005 XLVIRHMXWIFBOS-CQSZACIVSA-N 406.885 5.322 0 50 HKAA O=C(CN1CCN(CC2CC2)c2ccccc21)N[C@@H](c1ccccc1)C1CCCCC1 2325863253 BMBDZNNKOXJUCG-MHZLTWQESA-N 417.597 5.161 0 50 HKAA CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1ccc(C)cc1 687412 XPSUSVKVWCJPGY-UHFFFAOYSA-N 420.460 5.023 0 50 HKAA O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1Cl 992874 HUYIMQWZBJJNQC-UHFFFAOYSA-N 416.864 5.232 0 50 HKAA Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c(Cl)c1 1185807 DFXDXQXZWXYOLY-UHFFFAOYSA-N 414.914 5.288 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 1933521 DIGVSXGNRJKUCA-UHFFFAOYSA-N 420.534 5.530 0 50 HKAA CC(C)[C@@H]1CC[C@@H](C(C)C)P1c1ccccc1P1[C@H](C(C)C)CC[C@H]1C(C)C 2584044 RBVGOQHQBUPSGX-ZJZGAYNASA-N 418.586 7.587 0 50 HKAA Cc1ccc(-c2nn(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(C)cc3)c2C)cc1 2733563 ZINUAKKVYFSQCS-UHFFFAOYSA-N 407.344 7.438 0 50 HKAA O=C(NC1CCCCCC1)c1cccc(COc2ccccc2Br)c1 2750328 IISVXPAUFAPINZ-UHFFFAOYSA-N 402.332 5.481 0 50 HKAA Cc1cc(Br)ccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2840166 BXMDIBKZFITFMJ-HXUWFJFHSA-N 412.352 6.230 0 50 HKAA Clc1ccccc1OCCSc1nnc(-c2cccnc2)n1-c1ccccc1 2861139 MCAQNSZLKNNZOE-UHFFFAOYSA-N 408.914 5.154 0 50 HKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)Cc4ccc(Cl)cc4)c3)oc2cc1C 2969874 PYJJGWLABCRAIL-UHFFFAOYSA-N 404.897 6.255 0 50 HKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 4794588 AJUTWKNLDJKLJI-SFHVURJKSA-N 408.542 5.181 0 50 HKAA Cc1ccc(NC(=O)/C(=C/c2ccccc2Cl)NC(=O)c2ccc(C)cc2)cc1 4964780 BYWGHQWOGUSAEZ-JCMHNJIXSA-N 404.897 5.366 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cc(C)cc(C)c2)sc2c1CCCCCC2 5948036 QDEBWEPZSWZRIP-UHFFFAOYSA-N 416.612 6.010 0 50 HKAA COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 15837132 NIJMJFICBBEJPP-ATVHPVEESA-N 409.489 5.508 0 50 HKAA COC(=O)c1c(NC(=S)N2CCc3ccccc3C2)sc(C)c1-c1ccccc1 17093251 YCJBEXQTHMTFPA-UHFFFAOYSA-N 422.575 5.265 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)c1 37867310 YHWRFSYNXJPGNX-UHFFFAOYSA-N 413.521 5.988 0 50 HKAA O=Cc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Oc2ccccc2)cc1 43573882 SNEFAJMGLGWHDP-UHFFFAOYSA-N 419.278 5.907 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 242701898 WQLVFSAGQJTQCK-AWYBXAMBSA-N 414.630 5.714 0 50 HKAA O=C1C[C@H](c2ccnc3ccccc23)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253396829 BGXOXORVOUNYLV-HXUWFJFHSA-N 419.436 5.449 0 50 HKAA biogenic C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@]1(C)CC[C@H](O)CC1=C[C@@H]3O 1501008888 BQMSKLCEWBSPPY-GKVZADHSSA-N 418.662 5.474 0 50 HKAA O=C(COc1ccccc1-c1ccccc1)Nc1ccc(Br)cc1Cl 664525 XCHXVRZJEFWDQU-UHFFFAOYSA-N 416.702 5.787 0 50 HKAA CCCCCC[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O 2062819 KFNNGRNKPUSTSX-MRXNPFEDSA-N 409.482 5.012 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(F)c1)N(C(C)=O)c1ccccc1-2 2094938 FLQULYDBYPTTSA-OAQYLSRUSA-N 424.501 5.014 0 50 HKAA COc1ccc2oc(-c3cccc(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 2860466 HAPYCPBOHKGGGQ-UHFFFAOYSA-N 424.909 5.888 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2982284 DGFOBCHWRBZDBA-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA Cc1ccc(NC(=O)/C(=C\c2ccco2)NC(=O)c2ccc(Cl)cc2Cl)cc1 5061449 DJRCBHVVERNIJA-XDHOZWIPSA-N 415.276 5.304 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCC1=CCCCC1 5980023 PLLMUIWBGNPMKU-UHFFFAOYSA-N 414.596 5.769 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](c1cccs1)O2 8426642 UEPOEYRNQWQBCY-KSSFIOAISA-N 417.353 5.814 0 50 HKAA O=C(CC[C@@H]1CCCN(C2CCSCC2)C1)Nc1ccc(C(F)(F)F)cc1 12299126 IYODTLFZNPYTMD-HNNXBMFYSA-N 400.510 5.032 0 50 HKAA COc1ccccc1CNc1nc(C)c(-c2ccn(CCc3cccs3)n2)s1 12450571 PVPUQODHKYBALX-UHFFFAOYSA-N 410.568 5.240 0 50 HKAA CC[C@@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 13330561 SAMHZZLXHBVZDJ-CQSZACIVSA-N 413.153 5.730 0 50 HKAA Clc1ccccc1N1N=C(c2ccc(Br)cc2)C[C@H]1c1cccs1 16671526 MPZUIQUGEROABU-SFHVURJKSA-N 417.759 6.520 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccncc3)n2)cc1 28707506 DZAUHMQHEFSHLH-IBGZPJMESA-N 422.966 6.276 0 50 HKAA Brc1cccc([C@@H]2C=C(c3cccnc3)Nc3nc4ccccc4n32)c1 100644982 HVJIZAFKEPSZNJ-FQEVSTJZSA-N 403.283 5.250 0 50 HKAA O=C(NNc1nc(-c2ccc(Cl)cc2)c2ccccc2n1)c1cccc(Cl)c1 170614163 JIQIWGVLUMOQBO-UHFFFAOYSA-N 409.276 5.361 0 50 HKAA C[C@@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252484828 GIZCPQQTBOPRCW-ZDUSSCGKSA-N 401.495 5.010 0 50 HKAA CCc1cccc(CC)c1NC(=O)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305959 NZYHCADJIFWVFM-FQEVSTJZSA-N 404.476 6.589 0 50 HKAA CC(C)Oc1cc(NC(=O)Nc2cc(C(F)(F)F)ccn2)ccc1Br 2325839700 BNRYYHQYEKROEF-UHFFFAOYSA-N 418.213 5.294 0 50 HKAA Cc1ccc(-n2c(SCc3c(F)cccc3Cl)nnc2-c2ccncc2)cc1 897318 LGGXNCORWLZRPH-UHFFFAOYSA-N 410.905 5.723 0 50 HKAA CCOc1cccc(-c2cc(C(=O)Nc3cc(C(C)(C)C)on3)c3ccccc3n2)c1 1003177 IGDXYNBCZYESOG-UHFFFAOYSA-N 415.493 5.838 0 50 HKAA CCCc1sc(NC(=O)c2cccc(F)c2)nc1-c1ccc(Br)cc1 1101731 KIEIIJUOLHFDJE-UHFFFAOYSA-N 419.319 5.917 0 50 HKAA COc1ccc(-c2cc3ccccc3n2C[C@@H](O)Cn2c(C)nc3ccccc32)cc1 1142146 JNGTVRIFPMEDHF-NRFANRHFSA-N 411.505 5.036 0 50 HKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2ccc(Cl)cc2Cl)NC(=S)N1 1143134 AYRSWNRVOXLIPP-GOSISDBHSA-N 420.365 5.042 0 50 HKAA Cc1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1-c1cccc2ccccc12 1212697 SSLKZLKQQPQORZ-UHFFFAOYSA-N 409.436 6.605 0 50 HKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cccc(C)c2NC3(C)C)cc1 2060917 LOMPAUMQLITDFE-UHFFFAOYSA-N 410.564 6.081 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@@H](C)c4ccccc4)c3n2)cc1 2769423 PVMGUKLXPHZQHW-HNNXBMFYSA-N 406.436 5.133 0 50 HKAA Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(C)c1 2994158 YFYISXDPFSWOTR-UHFFFAOYSA-N 413.546 6.091 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(C)cc2)sc2c1CCCCCC2 5948041 OTSGBRDNSZZSFS-UHFFFAOYSA-N 402.585 5.701 0 50 HKAA Cc1cc(Cl)ccc1OCCCc1nnc(S)n1-c1cc(Cl)ccc1C 6401153 LMXKWJKKOBJPFC-UHFFFAOYSA-N 408.354 5.491 0 50 HKAA COc1ccc(CN(C(=O)c2sccc2C)C2CC2)cc1OC1CCCCCC1 11880816 QMTAASKHGNOEIA-UHFFFAOYSA-N 413.583 5.972 0 50 HKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)[C@@H](C)c1nccs1 12092932 ZQMQPCRMEGJFER-INIZCTEOSA-N 405.523 6.092 0 50 HKAA Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(CCCc2ccccc2)C1 12456276 BWUKTQPOXWAMGH-JOCHJYFZSA-N 418.610 5.285 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cccnc3)n2)cc1 28707512 YWHYNYIOLZNYSA-HXUWFJFHSA-N 402.548 5.931 0 50 HKAA COc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccc(C)cc2)C1=O 95644665 AMLZLORVKZAHOH-YVLHZVERSA-N 418.312 5.003 0 50 HKAA in-vitro COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc1 118916302 MDGYGSZQYJUTBN-QNWKPDFTSA-N 408.582 5.373 0 50 HKAA C[Si](C)(C)[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1S(=O)(=O)c1ccccc1 169828878 CIXCFJUWFHBQSV-MQSUGXTHSA-N 418.634 5.828 0 50 HKAA Cc1ccc(-n2c(NC(=O)[C@H](C)c3cn(C)c4ccccc34)nc3ccccc32)cc1 2325843210 YUNDBIOABWVBJT-GOSISDBHSA-N 408.505 5.568 0 50 HKAA O=C(OCc1ccccc1SC(F)F)c1ccccc1NCCc1ccccc1 2325874159 CGIAGHCUCMOKQX-UHFFFAOYSA-N 413.489 6.013 0 50 HKAA COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(Cl)c1Cl 1131966 BMMDQUADMRVHQH-UHFFFAOYSA-N 408.306 5.470 0 50 HKAA Cc1cc(NC(=O)COc2ccc(Cl)cc2C)ccc1NC(=O)c1ccccc1 1146815 UACJGUNSLWXSLO-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA CC(CC(=O)c1ccc(Br)cc1)CC(=O)c1ccc(Br)cc1 1225475 ZIKKAVXADWHKSO-UHFFFAOYSA-N 424.132 5.694 0 50 HKAA CCOC(=O)c1c(NC(=O)c2c(OCC)ccc3ccccc23)sc2ccccc12 2089989 XOSORDSBLNFVEF-UHFFFAOYSA-N 419.502 5.882 0 50 HKAA C[C@@H]1CCCN(C(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C1 2825127 MYUKWBYZOWSJLQ-SSDOTTSWSA-N 405.536 5.591 0 50 HKAA COc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)cc1 2878752 QESJNZXUQZQZGP-UHFFFAOYSA-N 422.535 5.580 0 50 HKAA FC(F)(F)c1ccc(Cl)c(N2C[C@H](c3ccccc3)C(c3cccs3)=N2)c1 4020675 BNCRJGJDICQYCQ-OAHLLOKOSA-N 406.860 6.428 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 4614341 QXEQVGPQGBUHME-UHFFFAOYSA-N 408.910 6.268 0 50 HKAA CCOc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1OCC 4629025 GDGMNOXFVWLPJO-UHFFFAOYSA-N 416.565 6.126 0 50 HKAA c1ccc(CCc2nc3cccnc3n2C2CCN(Cc3ccsc3)CC2)cc1 11785243 WVDCNXJNFULASD-UHFFFAOYSA-N 402.567 5.115 0 50 HKAA Cc1cc(-c2nn(-c3ccccc3F)cc2CN(C)[C@@H](C)c2ccon2)c(C)s1 12314337 MLUXNOMXJSMJIT-HNNXBMFYSA-N 410.518 5.538 0 50 HKAA CCOc1ccc2nc(NC(=O)c3cc(Br)cc(C)c3OC)sc2c1 16361456 BMWDZUDSXQQYQZ-UHFFFAOYSA-N 421.316 5.027 0 50 HKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@H]12 18155645 KZMHYXGGGZOKJC-DVKBMCPXSA-N 409.485 5.848 0 50 HKAA Fc1cccc(Cl)c1CNc1ccc(N2CCN(Cc3ccccc3)CC2)cc1 55535559 HXKNIQGERXWYOA-UHFFFAOYSA-N 409.936 5.413 0 50 HKAA C[C@@H](NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 95627670 ICVQXOOPOAIZIA-LLVKDONJSA-N 419.321 5.222 0 50 HKAA in-vitro C[Si](C)(C)[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1S(=O)(=O)c1ccccc1 169828876 CIXCFJUWFHBQSV-OVKIHRCZSA-N 418.634 5.828 0 50 HKAA Cc1oc(-c2cccs2)nc1C[S@](=O)Cc1coc(-c2cccc(Cl)c2)n1 170602924 BMBPXYGDRMNHPH-HHHXNRCGSA-N 418.927 5.469 0 50 HKAA CCC[C@H](N[C@@H](c1ccccc1)c1cnn(C)c1)c1ccc(Oc2ccccc2)cc1 2325822471 ZQZKFPCYHWJUPV-SVBPBHIXSA-N 411.549 6.433 0 50 HKAA COc1ccc(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)cc1Cl 679917 IDRJCFKISZYZQS-UHFFFAOYSA-N 417.896 5.762 0 50 HKAA CC(C)c1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccco2)cc1 751915 AFLCDAMJALWUAC-UHFFFAOYSA-N 414.465 5.093 0 50 HKAA COc1ccccc1N1C(=O)c2ccc(Oc3ccc(Br)cc3)cc2C1=O 1155148 ZURPYYXZMGPECI-UHFFFAOYSA-N 424.250 5.051 0 50 HKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccccc1 1180448 GKIGMTNKSNKMAQ-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA CCOc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)ccc1OCc1ccccc1 1181286 IHHSCNFKIODULP-BKUYFWCQSA-N 411.523 5.357 0 50 HKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(F)cc3)n2-c2ccccc2)cc1 1182255 FOSKTNDNRRMEKP-UHFFFAOYSA-N 419.481 5.057 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)o2)no1 1423441 YHFKWYIJNJJOMM-SSDOTTSWSA-N 404.047 5.539 0 50 HKAA CCCCCC[C@@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1OC)C2=O 2062787 BCLHQBRFORTQJS-MRXNPFEDSA-N 409.482 5.012 0 50 HKAA COc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cc1 2190504 YXJPVIQILLVHCZ-UHFFFAOYSA-N 408.548 5.365 0 50 HKAA CCc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(-c3ccccc3)cc2)cc1 2385239 LDHRSDILZXDTJU-MUUNZHRXSA-N 411.569 5.566 0 50 HKAA O=C(O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)OCC1c2ccccc2-c2ccccc21 2568206 JEEBFSSXASHKSF-BJKOFHAPSA-N 413.473 5.226 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)c1 2930469 AUBPLAHTHFKRKB-UHFFFAOYSA-N 418.518 6.100 0 50 HKAA Cc1cc2nc(SCCOC(=O)c3ccc(Cl)cc3Cl)nc(C)c2cc1C 2973218 WYSUDBRSWVFMEZ-UHFFFAOYSA-N 421.349 5.811 0 50 HKAA Cc1ccc([C@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1 3039185 DTZFEFGYRKCPMJ-VWLOTQADSA-N 408.586 5.320 0 50 HKAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)CSc1ccccn1 11667933 JCMPOSWEORWQLS-RUZDIDTESA-N 413.546 5.138 0 50 HKAA COc1ccc(-c2nc(CN3CCC4(C=Cc5ccccc54)CC3)c(C)o2)c(F)c1 12195031 XJHGZJDXTORAQC-UHFFFAOYSA-N 404.485 5.358 0 50 HKAA CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 15010879 FZOUXUKGASRZRF-WQRHYEAKSA-N 403.887 5.378 0 50 HKAA Cn1c(COc2cc(Cl)ccc2Cl)nnc1SCc1ccc(Cl)cc1 17090117 IAMFCUVWOAZIBM-UHFFFAOYSA-N 414.745 5.647 0 50 HKAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccccc3)c2)c1 19739710 PFRHQIJQRWFVDO-MHZLTWQESA-N 420.516 5.207 0 50 HKAA N=c1n(CC(=O)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccc(Cl)cc1 19757316 DNQVSRFHVHYFGW-UHFFFAOYSA-N 410.304 5.160 0 50 HKAA Cc1ccccc1CN1CC[C@H](N(C)Cc2nc(-c3ccccc3)cs2)CCC1=O 20599184 USSIGTSWJPEVMK-JOCHJYFZSA-N 419.594 5.132 0 50 HKAA CCCN1CCN(C(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)CC1 55060369 XSLCTNWZRLKZTD-UHFFFAOYSA-N 407.945 5.031 0 50 HKAA CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3c(Cl)ccnc32)CC1 67665168 LOTMYBFPXGPIDD-UHFFFAOYSA-N 417.336 5.541 0 50 HKAA in-vitro CCCC[C@H](CC)C(=O)OCCOCCCCCOC(=O)[C@H](CC)CCCC 71769654 UZLAKHWAAOIQOC-RTWAWAEBSA-N 400.600 5.693 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccnc(Cl)n1 169822381 RYGIFHOTRLEMGG-UHFFFAOYSA-N 403.586 5.186 0 50 HKAA COc1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2C(=O)N2CCC(C)CC2)cc1 644173 WLUWWCKKHGUFHY-UHFFFAOYSA-N 421.324 5.126 0 50 HKAA CC1=C(OC(=O)c2ccccc2)C(C)(C)[C@@H](c2ccc(Br)cc2)OC1=O 717939 CTGVFOIXEATLQC-GOSISDBHSA-N 415.283 5.204 0 50 HKAA aggregator CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)CC(=O)N1 861255 RWNJUEYZIKYSEY-MRXNPFEDSA-N 410.341 5.527 0 50 HKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 994760 HOGGAWIYXZQUJC-UHFFFAOYSA-N 408.504 5.372 0 50 HKAA CCOc1cc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc(OCC)c1OCC 1095608 VZGJBYAFAODUAS-UHFFFAOYSA-N 405.494 5.387 0 50 HKAA Clc1ccc(-c2nnc(-c3ccco3)n2-c2ccc(Br)cc2)cc1 1111189 NPDBMYAXOLNXKL-UHFFFAOYSA-N 400.663 5.610 0 50 HKAA O=C(/C=C/c1ccco1)Nc1ccc(C(=O)Nc2ccccc2C(F)(F)F)cc1 1117212 XQFOHCNQQNUHDN-VAWYXSNFSA-N 400.356 5.203 0 50 HKAA CCC(=O)N(c1ccc(Cl)cc1)c1nc(-c2ccc(OC)cc2)c(CC)s1 1141189 FKIXYGLGCVCTGQ-UHFFFAOYSA-N 400.931 6.109 0 50 HKAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1NC(=O)c1ccccc1 1207036 QZQNNOWFRHPGAZ-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cccc(Cn2cc(Cl)cn2)c1 2754140 MFSTZLDECZVFLF-UHFFFAOYSA-N 403.294 5.100 0 50 HKAA CCCCc1cc(=O)oc2cc(OCC(=O)Nc3c(CC)cccc3CC)ccc12 2826555 KOSNAEJSBYCWNA-UHFFFAOYSA-N 407.510 5.278 0 50 HKAA C[C@@H]1CN(c2ncnc3scc(-c4ccc(-c5ccccc5)cc4)c23)C[C@@H](C)O1 3208095 IKECPJZTMBXKON-IAGOWNOFSA-N 401.535 5.639 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)[C@@H](C)c1ccccc1 4027878 AKAMYEOOALBFQV-GVXSCFBNSA-N 407.598 6.365 0 50 HKAA biogenic Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910889 PZAJULIAZULWML-FQEVSTJZSA-N 415.533 5.890 0 50 HKAA COCc1ccc(CN2CC[C@H](c3ccc(F)cc3F)Sc3ccccc32)o1 12243334 RTIOEVOTYUGUPA-OAQYLSRUSA-N 401.478 5.948 0 50 HKAA FC(F)c1cc(C(F)F)n2nc(-c3nnc(C45CC6CC(CC(C6)C4)C5)o3)cc2n1 13959765 ANCGWSAMGAMLDB-UHFFFAOYSA-N 421.398 5.122 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc3c(c2)OCO3)cc1 25576301 ALAGMANZMPMQEH-WMZHIEFXSA-N 404.853 5.311 0 50 HKAA O=c1cc(O)c2sc3nc4c(c(C(F)(F)F)c3c2[nH]1)C[C@@H](c1ccccc1)CC4 65365145 ZCXPEDBXMWCLTK-NSHDSACASA-N 416.424 5.135 0 50 HKAA O=C(c1ccccc1)[C@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCC[C@H]21 230028597 YDQNLQQDAOZBMJ-OZXSUGGESA-N 410.542 5.642 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)c(F)c2)c1 245312308 TWIFJXDMAOHZMO-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA O=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CNc1ccc(Br)cc1 334163561 WXSRAFROOGUDGA-DHDCSXOGSA-N 423.719 5.208 0 50 HKAA CCC(=O)Nc1cc(NC(=O)[C@H](CC)n2cc(C(C)=O)c3ccccc32)ccc1C 952868741 DZIKFBZVZNYLAG-NRFANRHFSA-N 405.498 5.091 0 50 HKAA O=C(O)c1ccccc1[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1772717972 BHEFHSKTYGFGCE-QGZVFWFLSA-N 413.473 5.123 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@@H]3c3cccs3)n2)cc1 1857799120 OFPYOBZDGLKIJC-ZWKOTPCHSA-N 417.490 5.216 0 50 HKAA CC[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCC(C)(C)C[C@@H]1CNc1ccc(C(C)=O)cn1 1875336261 AZHOIVNEWDLYOE-YJMBLLCNSA-N 413.606 5.224 0 50 HKAA O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1ccc(-c2ccsc2)nc1 1875362941 ZMNSCAUBTIABKT-UHFFFAOYSA-N 415.503 5.129 0 50 HKAA CC(C)Oc1ccc2c(N[C@H]3CCN(c4ccccc4C(F)(F)F)C3)ccnc2c1 2325824791 QGNJQNGGSSIWAN-INIZCTEOSA-N 415.459 5.732 0 50 HKAA O=C(O)/C=C/c1cc(-c2cccc3c2OCCO3)ccc1OCc1ccccc1Cl 2325865967 VZTCPLKPFYBKOB-PKNBQFBNSA-N 422.864 5.455 0 50 HKAA COc1ccc(C(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 633412 NHHOMGQPNATHEV-UHFFFAOYSA-N 422.984 5.467 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1 727175 ITZUXLWSYCHEDE-LBPRGKRZSA-N 414.914 5.624 0 50 HKAA CC[C@@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 753668 PKJDKASKWCIUEW-SECBINFHSA-N 412.342 5.313 0 50 HKAA Clc1ccccc1-c1nnc(SCc2nc3ccccc3[nH]2)n1-c1ccccc1 1049316 IPLYQLZDSPOZKP-UHFFFAOYSA-N 417.925 5.756 0 50 HKAA Cc1ccc(N(C)C(=O)Oc2ccccc2OC(=O)N(C)c2ccc(C)cc2)cc1 1110563 GQAAOKIHECXNTO-UHFFFAOYSA-N 404.466 5.574 0 50 HKAA Nc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2CCc1ccc(F)cc1 1123325 XUCWAQJLABOECW-UHFFFAOYSA-N 408.480 5.729 0 50 HKAA CC(=O)Nc1ccc2nc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)sc2c1 1135347 RWFLLBXEJXJIBI-CQSZACIVSA-N 413.568 5.299 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccc2c(c1)OCCO2 1186293 KXVNHSDMSWPVNF-UHFFFAOYSA-N 406.825 5.172 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc2c1CCCCCC2 2103180 FNOXITARXDMPRG-QGZVFWFLSA-N 404.359 5.106 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccc(F)cc2)n1-c1ccc(Br)cc1 8453417 UANFMTQFUFJNQK-VGOFMYFVSA-N 421.269 5.458 0 50 HKAA COc1cccc([C@H]2CCN(Cc3ccc4c(c3)OCO4)c3ccccc3S2)c1 12040404 ROSRLXHBMOEVER-HSZRJFAPSA-N 405.519 5.668 0 50 HKAA O=C(Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1)/C(=C/c1ccccc1)c1ccccc1 17093651 NHVSDJAFDFDTJJ-PCLIKHOPSA-N 423.560 5.988 0 50 HKAA Cc1cccc2cc(CNC[C@H]3COc4ccccc4O3)c(-c3cccs3)nc12 55041921 JAITWOIFIHBYJS-IBGZPJMESA-N 402.519 5.201 0 50 HKAA CC(C)(C)c1cc(CN2CCN(c3cccc(Cl)c3)CC2)cc(C(C)(C)C)c1O 55543387 OKLNOVLBTNJVCF-UHFFFAOYSA-N 415.021 5.963 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc2ccncc2c1 169919244 PPOVERCSHTXLIP-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA CSCC[C@@H](NC(=O)c1nc(Cl)sc1C(C)C)c1nc2ccccc2[nH]1 223219886 BCNAVTWOVRUTBN-CYBMUJFWSA-N 408.980 5.020 0 50 HKAA CC(C)(C)[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)on1)c1nc(-c2ccccc2)no1 1775976759 POWVILIBMCMLPE-IBGZPJMESA-N 420.444 5.048 0 50 HKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(N=S4(=O)CCCC4)cc3)ccc21 2325826851 ONDJGAFPIULPCR-UHFFFAOYSA-N 424.610 6.181 0 50 HKAA COc1cc(/C=C/C(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccccc1 953839 QRUKDIZRQWGKND-WYMLVPIESA-N 407.897 5.888 0 50 HKAA O=C(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1ccccc1 1144285 ANINCOJKJJKMSV-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1 1158565 OOUUASMNGBSIQN-UHFFFAOYSA-N 402.450 5.083 0 50 HKAA COc1cc(Br)c(CNc2ccc(Br)c(C)c2)cc1OC 1197861 JEMIWUSBENOVEO-UHFFFAOYSA-N 415.125 5.149 0 50 HKAA CCCCN(CCCC)C[C@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2 1568045 DALUOHFKVYCDCW-QFIPXVFZSA-N 406.397 6.500 0 50 HKAA in-vitro Cc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)c(Cl)cc1Cl 2356476 NBULWPNZJRXKEI-UHFFFAOYSA-N 402.686 5.271 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2cccc(OC(F)F)c2)sc2c1CCCC2 2739462 GGGLEAZWMUBBCN-UHFFFAOYSA-N 409.454 5.047 0 50 HKAA CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O 3145473 FSDUARZMSBGRRS-VWNXMTODSA-N 415.537 5.370 0 50 HKAA CC1(COc2cccc(CN(C(=O)c3cccc(Cl)c3)C3CCCC3)c2)COC1 11966133 VRAZBEQKRDBATC-UHFFFAOYSA-N 413.945 5.340 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1CCCC(F)(F)F 12313968 RVZQVHYGJPSLKF-IBGZPJMESA-N 407.436 5.009 0 50 HKAA CC(C)c1csc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4ccco4)cc3)C2)n1 12584594 CDWYDAWLSQTOKC-GOSISDBHSA-N 409.555 5.377 0 50 HKAA COc1cc([C@@H]2CCN(Cc3ccccc3)c3ccccc3S2)cc(OC)c1OC 15002542 UOUFKQHXUUKVDM-QHCPKHFHSA-N 421.562 5.956 0 50 HKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@@H]2C1 101905792 MCROCKJEYQBINN-PUZWTLIVSA-N 411.501 6.072 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cc(Cl)ccn1 169822298 ISUMXRDJZLNDIM-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA CCOC(=O)c1cc(C(=O)c2cccs2)n2cnc(-c3cccc(Cl)c3)cc12 637458 VKQQKBVOHQIWNV-UHFFFAOYSA-N 410.882 5.124 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 882168 VNONYHZUJSGMKY-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CN(C)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 920968 PTCUVPYGEDDIIQ-CYBMUJFWSA-N 418.990 5.507 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)cc1C 1195214 WBKZSIWCTJEIMZ-DEOSSOPVSA-N 414.505 5.006 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc2c(c1)OCCO2 1206016 DNUVDEUCRMOPRJ-UHFFFAOYSA-N 420.852 5.480 0 50 HKAA Cn1c(SCCc2ccccc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1815323 VXJRBWCOCGNUPZ-UHFFFAOYSA-N 416.590 5.540 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1 1879393 SHFUZFBBZXKGFB-UHFFFAOYSA-N 403.103 5.554 0 50 HKAA CC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccccc1F 2238401 JHICNUWQEJPSDV-CLJLJLNGSA-N 411.561 5.646 0 50 HKAA CC(C)(C)c1cc2c(c(-c3c(O)c(C(C)(C)C)cc4c3CCCC4)c1O)CCCC2 2510898 RDLQKIMLILITSN-UHFFFAOYSA-N 406.610 7.117 0 50 HKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Br)ccc1Cl 2850420 NGDIYSNCLJUTBY-UHFFFAOYSA-N 413.020 6.027 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)ccc4OC)ccc3o2)cc1 2998933 LBPDDOTUBOGNBS-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA Sc1nnc2c3c(nc(Cc4ccccc4)n12)-c1ccccc1CC31CCCCC1 6111870 GJSASVBQBVWUOS-UHFFFAOYSA-N 412.562 5.429 0 50 HKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 6819381 CNMZVJQXHBAPGN-HXUWFJFHSA-N 421.581 6.270 0 50 HKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@@H]1c1ccccn1 11667964 ZGXMFLNJDYAIIC-HXUWFJFHSA-N 401.432 5.791 0 50 HKAA c1ccc(Cn2cc(CNCc3c[nH]nc3-c3ccc(-c4ccccc4)cc3)cn2)cc1 11936286 ILAJRCVLRBCZTO-UHFFFAOYSA-N 419.532 5.278 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5CC=CC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118914008 XGZQDBRFMPJPBO-YOYLUOPQSA-N 410.598 6.032 0 50 HKAA biogenic Oc1nc2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1 1248511711 LAGUDYUGRSQDKS-UHFFFAOYSA-N 410.732 5.539 0 50 HKAA in-vitro O=C(CCc1ccccc1)Nc1cccc2c(NC(=O)CCc3ccccc3)cccc12 670565 FKVYLEDAGNMELY-UHFFFAOYSA-N 422.528 5.982 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC(F)F)cc1 719403 XVPNXGGKEYOKGU-UHFFFAOYSA-N 403.406 5.055 0 50 HKAA CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 996952 VSUKTEPCTWZWOV-UHFFFAOYSA-N 400.434 5.232 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Br)ccc1Cl 1139772 NOKPTJFUCBLDCZ-UHFFFAOYSA-N 413.020 6.027 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 1167506 LZKQEVOHQGWXLB-UHFFFAOYSA-N 416.477 5.690 0 50 HKAA O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)c1cccc(Br)c1 1177728 VOCOAIMFSIGNCZ-UHFFFAOYSA-N 410.227 5.011 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C)nc2c1 1207472 RDENSEKMZSTCNL-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA O=C(Nc1ccccc1)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 1230717 UFHBOOWIUWXHEL-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA CCCCc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 2081545 VBUXQKSMJBPBMY-UHFFFAOYSA-N 408.545 7.114 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)cc1 2084508 CQIPRLVSYSPEDS-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCCc1ccccc1 2779473 ALDJWDHSGZTTJK-UHFFFAOYSA-N 403.309 5.710 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@@H](C)CCC[C@@H]1C 5980022 SNJJAVZKEAHANY-GJZGRUSLSA-N 402.585 5.552 0 50 HKAA Cc1c([C@@H](C)NCc2cnn(-c3ccc(Cl)cc3)c2)cnn1-c1cccc(F)c1 12074229 CPCSKGAUPDMUJV-OAHLLOKOSA-N 409.896 5.010 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(-c3ccccc3Br)s2)cc1 16944408 GRHQWCQNQBIVQR-UHFFFAOYSA-N 419.304 5.010 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 20363981 IQAFQKLAZLWOAU-UHFFFAOYSA-N 411.332 5.804 0 50 HKAA Brc1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1 86037117 WAMFJXQPJPAGHX-UHFFFAOYSA-N 403.448 8.592 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCC(Cc3nc(-c4ccccc4)no3)CC2)cc1 169755748 XITXZOYHWMBACK-UHFFFAOYSA-N 403.526 5.129 0 50 HKAA O=C(O)[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]1c1ccccc1 381946241 ZCRFRBRGTNYAKX-UPVQGACJSA-N 413.473 5.083 0 50 HKAA COc1cccc(N2CCC(NCC[C@H](c3ccc(F)cc3)c3ccco3)CC2)c1 824782233 VTMHTEQBISDWSJ-XMMPIXPASA-N 408.517 5.208 0 50 HKAA CC(C)(C)C1CCC(CC(=O)Nc2nnc([C@@H]3CCCO3)s2)(n2cccc2)CC1 888103904 IZTBAZRYDLTCKV-JQHMZKTJSA-N 416.591 5.152 0 50 HKAA CCc1nn(-c2ccccc2)c2nc(-c3cccnc3)c3cc(OC)c(OC)cc3c12 971712 MJFXBPCJBWUFAM-UHFFFAOYSA-N 410.477 5.215 0 50 HKAA CCOc1ccc(-c2nc3cc(NC(=O)COc4ccccc4C)ccc3o2)cc1 1216410 BOJIYKBYXKGWAA-UHFFFAOYSA-N 402.450 5.219 0 50 HKAA COc1ccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc1 2439276 VDJZPIXEAYPWKA-UHFFFAOYSA-N 400.474 5.588 0 50 HKAA FC(F)(F)c1cc(-c2ccc(OCc3ccc(Cl)cc3)cc2)nc2ncnn12 2869007 DRMCRBDNLABGAX-UHFFFAOYSA-N 404.779 5.043 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c(C)c1 6203634 NGSZYDCOZFRPGO-LADGPHEKSA-N 406.888 6.338 0 50 HKAA Cc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2ccccn2)c1 6401333 AUQZEWCVQLPTCU-UHFFFAOYSA-N 407.564 5.119 0 50 HKAA CCCCN(C)C(=O)c1sc2ncnc(N[C@@H]3CCCc4ccccc43)c2c1C 14977894 IJTHITDRYSSQDV-GOSISDBHSA-N 408.571 5.361 0 50 HKAA O=C(O)c1ccc(/C(=C(\c2ccccc2)c2ccc(C(=O)O)cc2)c2ccccc2)cc1 113069086 MTTUYJXPONEHGK-OCEACIFDSA-N 420.464 6.090 0 50 HKAA CCCC[Sn](I)(CCCC)CCCC 170172156 YHHVXVNXTMIXOL-UHFFFAOYSA-M 416.963 5.767 0 50 HKAA CC(C)(C)c1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(F)cc3)OC4)n2)cc1 263617065 LXDDNNSQZMVPPJ-OAQYLSRUSA-N 418.472 5.308 0 50 HKAA 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 306121574 INBGSXNNRGWLJU-XUBINDJISA-N 402.663 6.504 0 50 HKAA endogenous Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 328598743 OHILAHWYVCOWBJ-OAQYLSRUSA-N 410.926 5.188 0 50 HKAA O=C(Nc1cnc2c(c1)CCO2)c1c(Cl)cccc1Oc1ccc(F)c(Cl)c1 1875306700 CKPHOYBGQQQLCR-UHFFFAOYSA-N 419.239 5.507 0 50 HKAA Cc1nc2ccc3nc(NC(=O)N4CC[C@H](c5cccc(F)c5)C4)sc3c2s1 1875327912 PMDMHRHVJOOHKA-ZDUSSCGKSA-N 412.515 5.375 0 50 HKAA O=C(NCC[C@H]1CCc2ccccc21)c1ccccc1C(=O)c1ccc(F)c(F)c1 2325864611 UADVYWYBZFNTSM-QGZVFWFLSA-N 405.444 5.046 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1cccc(Cl)c1 953148 FTNGSLSVUNWZBR-UHFFFAOYSA-N 415.898 5.263 0 50 HKAA COc1c(C(=O)Nc2ccc(F)c(Cl)c2)cc2ccccc2c1Br 1069554 COONCJHCPGPXBQ-UHFFFAOYSA-N 408.654 5.656 0 50 HKAA O=C(Nc1nnc(C2CCCCC2)s1)c1cc(-c2ccccc2)nc2ccccc12 1112933 YKDRHMOCCUSBCI-UHFFFAOYSA-N 414.534 6.053 0 50 HKAA Cc1cccc(NC(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)c1 1123090 CBZVGXAMYPHBAU-UHFFFAOYSA-N 420.512 6.018 0 50 HKAA O=C(Cc1ccccc1)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 1180995 XNSQGUWRNLTJRU-UHFFFAOYSA-N 403.532 5.019 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1nc(-c2ccc(C(C)C)cc2)c(C)s1 2113040 UURZBRIXDALKIF-UHFFFAOYSA-N 409.580 5.677 0 50 HKAA COc1cc(CNC(c2ccccc2)c2ccccc2)ccc1OCc1ccccc1 2177938 PGZZDMFCDBYPHI-UHFFFAOYSA-N 409.529 6.153 0 50 HKAA CCOc1ccc(-c2cc(C(=O)NCCCCc3ccccc3)c3ccccc3n2)cc1 2729672 OLEZJMVLPWZCCP-UHFFFAOYSA-N 424.544 6.053 0 50 HKAA COc1ccc(OCc2cccc(C(=O)N3CCC(Cc4ccccc4)CC3)c2)cc1 2739432 SBLCPVGUAVKZST-UHFFFAOYSA-N 415.533 5.369 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1)c1ccccc1Cl 2846194 FMWZYZXQLXKLRO-IBGZPJMESA-N 400.703 5.622 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccc(F)cc3)sc3c2CCC3)cc1 2983363 LEFHVGGFWGUMFZ-UHFFFAOYSA-N 424.497 5.279 0 50 HKAA O=C1c2ccccc2[C@@](O)(Cc2ccccc2)N1C(c1ccccc1)c1ccccc1 2983452 DQXFZRGMELNHQV-NDEPHWFRSA-N 405.497 5.320 0 50 HKAA CCCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1 3214469 DYJQILDHBPLRPY-UHFFFAOYSA-N 412.529 7.162 0 50 HKAA COc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1Br 9042990 UCGPCRBZNDVEDX-UHFFFAOYSA-N 403.301 5.142 0 50 HKAA CC[C@H](Oc1ccccc1)C(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 16447978 GUEMUPNXZHQVLV-FCHUYYIVSA-N 424.338 5.512 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(F)c3C)cc2)n1 72117515 MBMWYXPIRGHJEN-UHFFFAOYSA-N 420.492 5.220 0 50 HKAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(Cl)c(Cl)c1 100112536 ZTIFJDRKKPALGU-AWEZNQCLSA-N 409.319 5.027 0 50 HKAA COc1ccc(C(=O)Nc2cccc(/C=C(\Cl)c3nc4ccccc4[nH]3)c2)cc1 222009180 PEELOHKJUJMURF-RGEXLXHISA-N 403.869 5.561 0 50 HKAA O=C(N[C@H]1CCCc2c(C(=O)O)cccc21)OCC1c2ccccc2-c2ccccc21 1857783452 PYCLEWOIRVRGPH-DEOSSOPVSA-N 413.473 5.301 0 50 HKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2Cl)cc1Cl 1184922 YMHNRMAASWNKPA-UHFFFAOYSA-N 405.306 5.868 0 50 HKAA Cc1ccc2sc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1 1830677 PFBXNRPMQBQYHB-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA O=c1oc2cc(OCc3cccc(Br)c3)c(Cl)cc2c2c1CCC2 1962040 VIAJRTJEHSOBEA-UHFFFAOYSA-N 405.675 5.277 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CCC2)c1ccccc1F 2811090 DYNPPSJPJUJUDZ-UHFFFAOYSA-N 414.889 5.534 0 50 HKAA COc1cc(OC)c(NC(=O)Nc2ccc(Br)cc2Cl)cc1Cl 2853021 SUNAVGDRPWSPPG-UHFFFAOYSA-N 420.090 5.417 0 50 HKAA CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccc(OC)cc1 4814961 WSSTUQXTCYDMED-JOCHJYFZSA-N 405.475 6.632 0 50 HKAA Cc1c(NC(=S)NC(=O)c2cccs2)cccc1-c1nc2ccccc2s1 5101391 YBEJYANTMZCLEQ-UHFFFAOYSA-N 409.561 5.460 0 50 HKAA CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O 5854389 UCHYSPNEUSDFQR-UHFFFAOYSA-N 406.478 5.594 0 50 HKAA biogenic,in-vitro Cc1c(F)cccc1NC(=O)C(=O)c1cn(Cc2ccccc2F)c2ccccc12 6659430 ROWQKXBIRJKGEF-UHFFFAOYSA-N 404.416 5.098 0 50 HKAA CC1(CNCc2cc3cc4c(cc3nc2OCc2ccccc2Cl)CCC4)COC1 12247011 AELURALUWAPJHR-UHFFFAOYSA-N 422.956 5.082 0 50 HKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1cccc(Cl)c1Cl 13330983 DICYVORPPCGUEO-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1cc(-c2cc(C(F)(F)F)c3c(C4CC4)noc3n2)ccc1OC(F)F 20605795 KRGCCBAGNPVXRT-UHFFFAOYSA-N 400.303 5.396 0 50 HKAA COc1ccccc1[C@@H]1Oc2c(OC)cccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 100739015 VMAMYDANOQOVBS-YKSBVNFPSA-N 420.896 5.600 0 50 HKAA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(OCCCC)cc3)cc2)CC1 245189229 DDSVVIPTUMVQHZ-YHBQERECSA-N 422.609 7.939 0 50 HKAA C[C@@H]1C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]1c1ccccc1 248088084 LRIHIWBTHWOYBB-QVENIAOXSA-N 402.581 8.161 0 50 HKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257348341 DQHKOPGHSPUDFM-TWRZEGCUSA-N 400.559 5.718 0 50 HKAA CO[C@H]1CCC[C@H]1c1nc(-c2ccccc2C(F)F)nn1-c1ccc2nc(C)[nH]c2c1 1875341289 NRRSWNFJTKJPJN-XLIONFOSSA-N 423.467 5.339 0 50 HKAA CC(C)(C)[C@H]1CN(C(=O)c2ccccc2NCCC2=CCCCC2)c2ccccc21 2325817789 WTXCYWMVANXQRK-QHCPKHFHSA-N 402.582 6.779 0 50 HKAA CCN(C(=O)c1ccc(C(=O)N(CC)c2cccc(C)c2)cc1)c1cccc(C)c1 642708 HWXRRHBVVFNTPS-UHFFFAOYSA-N 400.522 5.637 0 50 HKAA COC(=O)C1[C@@H](c2ccccc2)C(C(=O)Oc2ccc(Cl)cc2)[C@@H]1c1ccccc1 897518 SBVGYZKXYZKRFK-KBFCKHRLSA-N 420.892 5.232 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 1059341 JTWPHVBXINDCLN-HSZRJFAPSA-N 402.519 5.416 0 50 HKAA biogenic Cc1cccc(NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)c1C 1140575 ZUJRWTIWXOCKLA-UHFFFAOYSA-N 401.535 5.432 0 50 HKAA Cc1cccc(-n2c(SCC(=O)Nc3ccccc3F)nnc2-c2ccccc2)c1 1148664 SVBFRELUDNSJBU-UHFFFAOYSA-N 418.497 5.113 0 50 HKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1Cl 1172468 WYEMVFVFNAYIFJ-UHFFFAOYSA-N 410.926 5.117 0 50 HKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1ccc(Cl)cc1)CCC3 2062431 GTHKUHBCSVOOPA-UHFFFAOYSA-N 410.941 6.637 0 50 HKAA CCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Br)cc12 2079453 XWMFFJPLXKGFLW-UHFFFAOYSA-N 414.299 5.630 0 50 HKAA CCOC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2C)sc(C)c1C 2091868 DCBRMRGXSYZMIB-UHFFFAOYSA-N 409.935 5.301 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)c2ccc(COc3ccccc3)cc2)c1 2828884 FGZLSPBLKCJBQM-UHFFFAOYSA-N 402.494 5.647 0 50 HKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(CSc2ccccc2)cc1 2975897 ZDIJLLDXNZEYDM-MRXNPFEDSA-N 413.995 6.752 0 50 HKAA Cc1ccc2c(c1)N(C(=O)CCC1CCCCC1)C(C)(C)c1ssc(=S)c1-2 2981091 NLCKIWDCLJYGBS-UHFFFAOYSA-N 417.665 7.457 0 50 HKAA CC(=O)[C@@]12CCCC[C@@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 4074018 PATZWJFBWJISFP-SYOJHBGUSA-N 402.619 5.126 0 50 HKAA biogenic CCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)cc1 6659272 NYJARVDPGAQQQI-QFIPXVFZSA-N 405.498 5.067 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cccc(OC)c4)CC3)ccc21 19781789 INVFWSFUAASLHX-UHFFFAOYSA-N 413.565 5.141 0 50 HKAA COCc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)o1 42942789 NTWHGLFSMIMOSI-MRXNPFEDSA-N 419.447 5.215 0 50 HKAA Cc1cc(Cl)ccc1-n1nc(COc2ccccc2)nc1C[C@@H](C)c1ccncc1 1875348734 AKGFSJHJGVXPMA-QGZVFWFLSA-N 418.928 5.549 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccco2)sc(C)c1-c1ccc(Cl)cc1Cl 676123 WHIZSWHGXSVDJN-UHFFFAOYSA-N 424.305 6.052 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Br)o1 1066595 JGDAZBPBAKUOSN-UHFFFAOYSA-N 410.227 5.011 0 50 HKAA CCCc1ccc(OCc2nc(-c3ccc(NC(=O)c4ccco4)cc3)no2)cc1 1114404 FETJWCCBQMPNNW-UHFFFAOYSA-N 403.438 5.113 0 50 HKAA CCc1ccc(N2C(=O)c3ccc(C(=O)OCc4ccc(Cl)cc4)cc3C2=O)cc1 1122597 BUNVTEPAAUSWJB-UHFFFAOYSA-N 419.864 5.060 0 50 HKAA COc1ccc(-c2oc(=O)n(CCc3ccc(C)cc3)c2-c2ccc(OC)cc2)cc1 1426945 IPVLTTPULAPXSF-UHFFFAOYSA-N 415.489 5.344 0 50 HKAA Cc1cccc(Nc2nc(-c3ccccc3Cl)c3cc(Br)ccc3n2)c1 2300923 IDUJAFMTMRZVJJ-UHFFFAOYSA-N 424.729 6.765 0 50 HKAA CCCC(CCC)C(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C 2409246 DZWFGQMIQSNCRE-UHFFFAOYSA-N 405.654 7.313 0 50 HKAA Cc1ccc(-c2nn(CC(=O)NC3CCCC3)c3c2cnc2ccc(F)cc23)cc1C 8605907 AHSQMMBLBHPLKY-UHFFFAOYSA-N 416.500 5.066 0 50 HKAA C[C@@H](NCc1cc2cc3c(cc2nc1-c1ccc(F)cc1)OCO3)c1nccs1 12048222 NLXPQJXXVZYSIP-CYBMUJFWSA-N 407.470 5.077 0 50 HKAA Cc1ccc2c(C)c(C(=O)N3CCC(CO)(Cc4ccccc4Cl)CC3)oc2c1 14960406 QMXGSQGQBBGDEZ-UHFFFAOYSA-N 411.929 5.160 0 50 HKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20615574 CPLOXTPNCRCXQO-UHFFFAOYSA-N 415.390 6.074 0 50 HKAA COc1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)ccc1F 23129830 HCWAKWRJAQKSQG-VWLOTQADSA-N 402.469 5.169 0 50 HKAA Clc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H](c4ccccc4)[C@H]23)cc1 25586312 IIOKXQGXWDBTOB-VSIHYXFCSA-N 421.028 7.569 0 50 HKAA Cc1nc(SC(=S)N2CC3CCC(CC3)C2)sc1C(=O)Nc1ccccc1 71769651 ZDKAIPAGBKSRAC-UHFFFAOYSA-N 417.625 5.203 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(F)c(C)c1 169811593 RQUAKCLDWVTFDN-UHFFFAOYSA-N 400.170 5.585 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc(Cl)nc1 169822256 HYTTVKRGUYTJLN-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccsc2)cc1 229642375 NNSPWPRQXZWFBM-PUCZYUMASA-N 424.953 5.515 0 50 HKAA CCc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 251921436 AXLJFPDAZQOYMK-BUFOOBCNSA-N 422.572 6.798 0 50 HKAA CC(C)(C)[C@@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1772717565 MMQPFUTUWZQBLA-ZHRRBRCNSA-N 407.510 5.147 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 673569 JCTREOWXEWYITI-UHFFFAOYSA-N 407.466 5.195 0 50 HKAA CCOc1ccc(C(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)cc1 952137 SIHIMFIKVWVAJR-UHFFFAOYSA-N 415.445 5.323 0 50 HKAA Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccccc5)cc4)cc3)nn12 1116186 NQUUMCLJYZSKEM-UHFFFAOYSA-N 411.490 5.081 0 50 HKAA O=C(COc1ccccc1C(=O)Nc1cccc(Cl)c1Cl)NC1CCCCC1 1125062 TWODLMRXJINFNQ-UHFFFAOYSA-N 421.324 5.073 0 50 HKAA COc1ccccc1N1C(=O)S/C(=C\c2cc(Cl)cc(Cl)c2OC)C1=O 1133552 SEPITIBUYDJUDH-NVNXTCNLSA-N 410.278 5.252 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccccc2OC)sc(C)c1-c1ccc(C)cc1 2102558 GBIGFLZKWIRNRV-UHFFFAOYSA-N 409.507 5.470 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc2c1CCCCCC2 2103181 FNOXITARXDMPRG-KRWDZBQOSA-N 404.359 5.106 0 50 HKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCOc1cccc(Cl)c1 2303746 UYJFHJASJFMUGK-UHFFFAOYSA-N 411.288 5.449 0 50 HKAA Cc1ccc(-c2ccc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)sc3n2)cc1 2505823 VEXKOHKCBCNGNA-UHFFFAOYSA-N 413.329 6.392 0 50 HKAA Clc1ccc(Oc2cccc(CN3CCC4(C=Cc5ccccc54)CC3)c2)cc1 6667461 HAISWYXVCMTGIE-UHFFFAOYSA-N 401.937 6.693 0 50 HKAA CC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)s1 8587617 HBFAAGNTGRKHSH-UHFFFAOYSA-N 415.485 5.319 0 50 HKAA CC[C@H](C)c1ccccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 12649454 HMXVEDOBUCVTKW-UIBVPNSUSA-N 412.965 5.379 0 50 HKAA COc1ccccc1CCC(=O)N1CCC[C@@H](c2[nH]ncc2-c2cccc(Cl)c2)C1 15005680 UVSCDWYQNACQTN-LJQANCHMSA-N 423.944 5.078 0 50 HKAA FC(F)(F)c1cccc(-c2cncnc2C2CCN(C[C@@H]3CC=CCC3)CC2)c1 15068905 DUSKONTUZXPVGY-QGZVFWFLSA-N 401.476 5.698 0 50 HKAA Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CCCC2 17088432 SYMDDTASLKFQDA-UHFFFAOYSA-N 410.395 6.022 0 50 HKAA Cc1cc(C)nc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 17139175 PPZRWTWOIPKTKX-UHFFFAOYSA-N 416.506 5.146 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c(C)c1C 20209719 WUBHRGQNPDGWKM-DEOSSOPVSA-N 403.551 5.398 0 50 HKAA COc1cccc(-c2nnc(NCc3c(Cl)cccc3SC(C)C)o2)c1OC 225516768 AGGQRAZXNHJRQD-UHFFFAOYSA-N 419.934 5.520 0 50 HKAA O=C(O)CCN(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 725240897 KMYXMBRLAWVMQF-UHFFFAOYSA-N 419.452 5.052 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(Cl)c3)cc12 623828 BHXREHHBPZPZMG-UHFFFAOYSA-N 423.690 5.913 0 50 HKAA biogenic CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919666 AZRJNOOMMQAFIH-LRDDRELGSA-N 422.432 5.111 0 50 HKAA COc1ccc(C(=O)Oc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1OC 950211 CCHGMHFEGAZVOL-UHFFFAOYSA-N 416.429 5.005 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1 954911 WIUABPARZQORLZ-UHFFFAOYSA-N 412.848 5.057 0 50 HKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(Cl)c3n2)cc1 971692 FIPXPUAHKGONKE-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1)c1ccccc1 982640 JJHCIMNFOFAQJU-HNNXBMFYSA-N 423.310 5.192 0 50 HKAA COc1cc(/C=C/C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(OC)c1OC 1147458 BWCCJEAFTZNECM-SNAWJCMRSA-N 416.688 5.325 0 50 HKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1ccccn1 1827341 GKKCNCATVZMZJI-RUZDIDTESA-N 402.563 5.695 0 50 HKAA Cc1ccc(-c2c(C)sc3ncn(Cc4ccc(Cl)c(Cl)c4)c(=O)c23)cc1 1942730 LUJWHKQRAYATTN-UHFFFAOYSA-N 415.345 6.097 0 50 HKAA COc1ccc(-n2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccc(C)cc2-3)cc1 2266052 XXIHGHQOEIPNKS-UHFFFAOYSA-N 418.562 5.637 0 50 HKAA O=C(COc1ccc2ccccc2c1)N[C@H](c1ccccc1)c1ccc(Cl)cc1 2839806 HHYFLUSRZLGIGR-RUZDIDTESA-N 401.893 5.778 0 50 HKAA Cc1ccc(NC(=O)c2c(-c3ccccc3)csc2NC(=O)CC(C)C)c(C)c1 2840321 QQVHDRFXALQZIK-UHFFFAOYSA-N 406.551 6.269 0 50 HKAA CCN(CC)c1ccc(NC(=O)c2cc(Br)cc(C)c2OC)c(C)c1 2861137 DVJSHNXXMKFCTN-UHFFFAOYSA-N 405.336 5.173 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(Br)ccc1Cl 3002428 SLBGQVGVCWIOJM-UHFFFAOYSA-N 413.913 6.315 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1F 4413912 FSCQPOUYOBXYNT-UHFFFAOYSA-N 404.466 5.879 0 50 HKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2OCC)cc1 6048170 IWZMOHJGSVNWQJ-ZEQKJWHPSA-N 414.505 5.726 0 50 HKAA O=C(c1ccc2cccc(F)c2n1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11666843 ZZLZDWLNLFHQFE-VWLOTQADSA-N 422.463 5.038 0 50 HKAA COc1ccc(-c2nc(CN3CCC[C@@H](c4ccccc4C)C3)c(C)o2)cc1OC 14954598 BYBHKQVRAXOEDJ-HXUWFJFHSA-N 406.526 5.355 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)cc1 20616845 OSABKIMSUCWMMA-UHFFFAOYSA-N 414.339 5.313 0 50 HKAA Cc1ccccc1-c1cc2ccccc2n1P(C1CCCCC1)C1CCCCC1 43215023 KESYNFLRGDUANT-UHFFFAOYSA-N 403.550 8.527 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccsc3)C2=C1O 888089938 QNCWBSXKSKRWBO-HXUWFJFHSA-N 405.523 5.209 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C)C[C@H]3C)c12 1875317862 LDGQUIWCWWRYND-CHWSQXEVSA-N 417.431 5.478 0 50 HKAA Cc1nc2ccc3nc(NC(=O)N[C@@H]4CCc5c(F)cc(F)cc54)sc3c2s1 1875327839 MSBXJBBBBZIZDA-CYBMUJFWSA-N 416.478 5.302 0 50 HKAA CCO[C@@H](c1nc(-c2ccoc2)nn1-c1ccc(Br)cc1)C1CCCC1 1875348453 RDMNAEULGOXTTB-GOSISDBHSA-N 416.319 5.558 0 50 HKAA COc1ccc(NC(=O)c2ccc(N[C@H](C)c3ccccc3C(F)(F)F)nc2)cc1 1875357151 ZXXOJPZBUDJMPY-CQSZACIVSA-N 415.415 5.534 0 50 HKAA CC[C@H](C)C[C@H](NC(=O)[C@@H](c1cccc(Br)c1)C1CCCCC1)C(=O)O 2325876573 ZSATVKZSHDQMPT-ZOCIIQOWSA-N 424.379 5.119 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccccc3C(C)C)cc2)cc1 958153 QKVUSUASQASPIQ-UHFFFAOYSA-N 402.494 5.388 0 50 HKAA CCOC(=O)c1ccc(-c2ccc(/C=C3/N=C(c4ccccc4Cl)OC3=O)o2)cc1 1120177 DJWLSDMYLSTQPP-CPNJWEJPSA-N 421.836 5.121 0 50 HKAA Cc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3 1307688 WQNWBHVRHSNPDS-UHFFFAOYSA-N 403.507 5.578 0 50 HKAA aggregator c1ccc2nc(-c3ccc(Cc4ccc(-c5cnc6ccccc6n5)cc4)cc3)cnc2c1 2304181 HRUGLYXMLSQCNW-UHFFFAOYSA-N 424.507 6.498 0 50 HKAA Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c(C(F)(F)F)cc(=O)oc12 2811653 JMTIOMFEYHFMRG-UHFFFAOYSA-N 403.183 6.006 0 50 HKAA C(=C[C@H](Nc1ccccc1)c1ccccc1)=C[C@H](Nc1ccccc1)c1ccccc1 4530109 QPHYJYWEZVMCIR-BPJJLOPESA-N 402.541 7.405 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ncc3ccccc3c12 4542286 ZFWIZWMATHFPDC-UHFFFAOYSA-N 420.468 5.562 0 50 HKAA CC(C)c1ccc2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1 4699597 NJJRTHYJOPEPHK-UHFFFAOYSA-N 404.897 6.453 0 50 HKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2cc(Br)cs2)[C@@H]3CCC1 5032520 VHTHNWUOMUUQQZ-HXUWFJFHSA-N 415.400 6.057 0 50 HKAA CSc1ncc(CN2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cn1 15074232 VDRMHOUJZMEBKJ-HXUWFJFHSA-N 419.550 5.086 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2cc(Cl)ccc2Cl)cc1 15724612 XFUROAXTHFHMSZ-NRFANRHFSA-N 415.295 6.497 0 50 HKAA O=C(NC1CCCC1)c1ccsc1NC(=O)c1sc2cccc(F)c2c1Cl 17093361 NFEPNZOWLYELOB-UHFFFAOYSA-N 422.934 5.680 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC[C@H](C(=O)c4cccs4)C3)c(C)o2)cc1 20785294 DJXRSSMCEHZUTC-SFHVURJKSA-N 410.539 5.205 0 50 HKAA C[C@H]1[C@@H]2[C@@H]3OC[C@]1(COC(=O)Nc1ccccc1)[C@H](C)C[C@]2(C)Oc1ccccc13 100428144 UONFBIWUOHBYQS-AZJOPJBKSA-N 407.510 5.436 0 50 HKAA biogenic C[C@@H](c1ccccc1Cl)N(C)C(=O)C1CCN(c2ccc3cccc(O)c3n2)CC1 170620962 DPSWAEXKMQBRQF-INIZCTEOSA-N 423.944 5.030 0 50 HKAA CC(=O)O[C@H]1CC[C@@H](OC(C)=O)C[C@H]1C[C@@]1(C)[C@@H]2CCC=C(C)[C@@]2(C)CC[C@H]1C 248332671 IZEANLPYPIOHKC-KJKYQRBXSA-N 404.591 5.839 0 50 HKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1C1CCCCC1 584904489 VTZXUBOONOOODW-LIOHBJMPSA-N 409.529 5.238 0 50 HKAA Cc1cc(CN2CCC(c3ccnc(O)c3)CC2)c(C)c(CN2CCCC[C@H]2C)c1 1772819779 SVKZXWJGYGHCNQ-HXUWFJFHSA-N 407.602 5.158 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(C(F)(F)F)c3)cc12 694649 GYZHZBSRFPXWBF-UHFFFAOYSA-N 401.413 5.667 0 50 HKAA CCCN(CCC)C(=O)C[C@H](c1ccccc1)c1cc(Br)ccc1O 1141952 ZZXFMSSBEKQTJB-GOSISDBHSA-N 404.348 5.325 0 50 HKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c1 1212432 ALHJNIISIBSXCL-UHFFFAOYSA-N 400.478 6.071 0 50 HKAA O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1cc(Cl)ccc1Cl 1230400 BIVMEKUFDYCDEQ-UHFFFAOYSA-N 408.306 5.373 0 50 HKAA CSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCCC1)Cc1ccccc1-2 1901641 QCZNPFNCBDJERF-UHFFFAOYSA-N 402.563 5.688 0 50 HKAA biogenic CCCCOC(=O)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 2740653 ULWUFZYVSCEMFO-CYBMUJFWSA-N 410.297 5.356 0 50 HKAA COc1ccc([C@@H](CC(=O)c2ccccc2)C(c2ccccc2)c2ccccc2)cc1 3080706 MPIDAFVHMVMUMT-HHHXNRCGSA-N 406.525 6.884 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)NCCc3ccccc3)cc(-c3ccccc3)nc12 6527103 BHKDMVFSEBFPIQ-UHFFFAOYSA-N 400.909 5.836 0 50 HKAA CCCCOc1ccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)cc1 6592657 LFMRMCUXVXLUIG-UHFFFAOYSA-N 404.539 5.648 0 50 HKAA CCC(=O)N[C@H](C)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 11913525 CXDAYWCAAWYZGN-CQSZACIVSA-N 406.983 5.180 0 50 HKAA Cc1c(C(=O)N2CCCCCC2)sc2ncnc(N[C@@H](C)c3cccs3)c12 12207651 SEZWXOPCKFWDPE-AWEZNQCLSA-N 400.573 5.251 0 50 HKAA O=C(Nc1cccc(Br)c1)c1ccc(CN2CCc3ccccc3C2)cc1 13108074 ITNTXIROJIKNAX-UHFFFAOYSA-N 421.338 5.260 0 50 HKAA CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)c2cc(-c3ccc(Br)cc3)on2)C1 101086366 ZQAUUIWVNVKDJY-MGPUTAFESA-N 403.320 5.145 0 50 HKAA CC[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCC(C)(C)C[C@H]1CNc1ccc(C(C)=O)cn1 1875336260 AZHOIVNEWDLYOE-RYFAJOAYSA-N 413.606 5.224 0 50 HKAA COc1cc2c(cc1OC)C(C1=NC3(CCCCC3)Cc3ccccc31)=NC(C)(C)C2 719786 JOQMXUDYWZBPTM-UHFFFAOYSA-N 416.565 5.576 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1 848329 CRHNKCHJUAWGHN-JXMROGBWSA-N 418.440 5.413 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2C)c1 1174048 JQGDGHYULKNKLK-UHFFFAOYSA-N 413.521 5.988 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C)C2 1188459 GYUVBQWOGGGPRY-ZDUSSCGKSA-N 410.564 5.747 0 50 HKAA O=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 1858953 SXTNAQFPFZKTDK-UHFFFAOYSA-N 415.272 5.612 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@H]2CCCO2)sc(C)c1-c1ccc(CC(C)C)cc1 2101776 CFIVTHXLOPCKJR-GOSISDBHSA-N 415.555 5.216 0 50 HKAA CCCOc1ccc(-c2nc(Oc3ccc(C(=O)OC)cc3)c3ccccc3n2)cc1 2298017 SFPPNBZCIOIKGG-UHFFFAOYSA-N 414.461 5.665 0 50 HKAA C[C@@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1ccccc1 2746293 RCLQMOSSOITXDN-GOSISDBHSA-N 411.530 5.930 0 50 HKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 2835404 LCJUBMSQHWZTAL-LLVKDONJSA-N 423.922 5.029 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2850435 VWUGTFOVZKTQQP-UHFFFAOYSA-N 421.909 5.788 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)Nc3ccc(C(C)C)cc3)cc(-c3ccccc3)nc12 6399469 OMGVKAIEJHNVHP-UHFFFAOYSA-N 414.936 7.239 0 50 HKAA Cc1ccc(NC(=O)CSc2nc3ccc(NC(=O)c4ccco4)cc3s2)cc1 8673911 GODQDARIYZWMSJ-UHFFFAOYSA-N 423.519 5.181 0 50 HKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC 8744318 LCAFJKXAZFKFRV-SFHVURJKSA-N 423.563 5.313 0 50 HKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)c4cccs4)C3)c2)c1 14980007 MOIIWOMBWXQHLP-HXUWFJFHSA-N 404.535 5.214 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccc(Cl)cc4)CC3)ccc21 71930752 VERBSFKNVSGHEP-UHFFFAOYSA-N 403.957 5.790 0 50 HKAA COc1ccccc1-c1csc([C@H]2CCCN(C(=O)C[C@H](C)c3ccncc3)C2)n1 225565618 CZNTXLGLWBYWAP-HKUYNNGSSA-N 421.566 5.114 0 50 HKAA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)cc1 253500712 MDGYGSZQYJUTBN-XYHGDYPMSA-N 408.582 5.373 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 254527039 AYXDXVGGAIDTQI-GIBNITEASA-N 402.663 6.792 0 50 HKAA CCc1cc(O)nc(-c2cccc(NC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)c2)n1 1355460673 GIZLVRFTGNIJRO-KRWDZBQOSA-N 403.526 5.352 0 50 HKAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)c2ccccn2)cc1 1775977104 WFLMVUOUMUOKKZ-UHFFFAOYSA-N 417.896 5.799 0 50 HKAA COc1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3OC)cc2)cc1 1857524291 HZAWHDJKNZWAAR-UHFFFAOYSA-N 418.536 7.712 0 50 HKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1cccc(Cl)c1Cl 1875303535 CHPRULORUMIWAR-UHFFFAOYSA-N 417.239 6.388 0 50 HKAA Cc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)cc1 665078 HEFVDXCGUBPXBF-UHFFFAOYSA-N 407.720 5.787 0 50 HKAA CCc1c(C)sc(NC(=O)c2sc3cc(C)ccc3c2Cl)c1C(=O)OC 669138 XBNJCGVISSOOII-UHFFFAOYSA-N 407.944 5.834 0 50 HKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 713436 LGMBHOSCGBSFSW-FGEXJBCWSA-N 413.904 5.219 0 50 HKAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(I)cc2C)cc1 1128907 VISBICWATKXLBW-ZDUSSCGKSA-N 411.308 5.027 0 50 HKAA COc1ccc(-c2nnc(-c3cc(-c4ccccc4)nc4ccccc34)o2)cc1OC 2356380 SJUAZJWEZOSJKE-UHFFFAOYSA-N 409.445 5.636 0 50 HKAA O=C(NC1CCCCC1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 2887779 XMPFYSTUCFVSNT-UHFFFAOYSA-N 412.533 5.520 0 50 HKAA Cc1ccccc1C(=O)N[C@@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl 3066087 XCPWZIDCDDLYOH-HNNXBMFYSA-N 415.729 5.355 0 50 HKAA CC(C)(C)c1cc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc(C(C)(C)C)[s+]1 5284230 OIRIEKLTFSBPSV-UHFFFAOYSA-N 416.740 9.229 0 50 HKAA Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)c1 6400449 XVCHOOZKOCKLTE-UHFFFAOYSA-N 400.909 6.733 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(F)c2)sc2c1CCCCCC2 6595180 LNDICUPPTZXVTQ-UHFFFAOYSA-N 406.548 5.532 0 50 HKAA Cc1ccc(C2(c3noc(CN4CCCC[C@H]4c4ccccn4)n3)CCCC2)cc1 11666551 MARPKYFDRPVYMS-QFIPXVFZSA-N 402.542 5.360 0 50 HKAA CC(C)(C)C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12386499 NORHRGBEBFFLNW-LJQANCHMSA-N 403.526 5.058 0 50 HKAA Fc1cccc(CCNCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)c1 15071414 OUHZRLQHJQGFBR-UHFFFAOYSA-N 406.482 5.163 0 50 HKAA O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccco1 15746119 KVMZVHVPGIQHGZ-KGENOOAVSA-N 416.864 5.496 0 50 HKAA COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC 25782483 SSMWYTFDDFMCPJ-RDPSFJRHSA-N 420.896 5.600 0 50 HKAA COc1ccc(CN2CCOc3c(O)cc(-c4cccnc4)cc3C2)c2ccccc12 64120699 SCCQVYPHRZNSMC-UHFFFAOYSA-N 412.489 5.011 0 50 HKAA CCN(CC)c1ccc2c(c1)OC(=O)[C@H]1[C@@H]2[C@H](/C=C/c2ccccc2)[C@H]1c1ccccc1 248263529 RKLFVJNLWODOCW-JWRJDZJHSA-N 423.556 6.279 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2[C@@]2(C)CCC(=O)O2)C1 253500780 ZSUHSKYVVTXINZ-NAVLHKCQSA-N 414.586 5.593 0 50 HKAA biogenic CSc1ccc(/C=C2\SC(=O)N(CNc3cccc(Cl)c3C)C2=O)cc1 334163308 OFHDXWDNRKMDBA-YVLHZVERSA-N 404.944 5.476 0 50 HKAA O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccc(Cl)cc21 691006 DYYJAZKIGMWODY-UHFFFAOYSA-N 424.934 6.403 0 50 HKAA aggregator COc1ccc(OCC(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1 985123 KITPEUDFZRICQJ-MBSDFSHPSA-N 402.494 5.053 0 50 HKAA CCc1cc(C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cs1 1457178 NYUDSPBYFUZABX-UHFFFAOYSA-N 405.563 5.099 0 50 HKAA COC(=O)c1c(C)oc2cc(Br)c(OC/C=C/c3ccccc3)cc12 1799026 GITVSUBXPWBTLK-RMKNXTFCSA-N 401.256 5.383 0 50 HKAA CCCCC(=O)NC(=S)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 2052173 SJCDTESUMXJYDH-UHFFFAOYSA-N 401.919 5.460 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2064410 BMPHQAYKUMWTQH-UHFFFAOYSA-N 419.531 5.104 0 50 HKAA Cn1c(SCc2cccc(Br)c2)nnc1-c1ccc(C(C)(C)C)cc1 2188544 RDPAOGIULLAGKM-UHFFFAOYSA-N 416.388 5.834 0 50 HKAA Cc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1 2508587 OBYXMJZYZKAWCF-UHFFFAOYSA-N 414.574 6.284 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Oc4ccc(F)cc4)cc3)sc2c1 2824097 UXMNGUFMJNGLNR-OAHLLOKOSA-N 406.482 5.817 0 50 HKAA COC(=O)c1cccc(COC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 2850666 CALNBOXRNGFQEC-UHFFFAOYSA-N 403.459 5.107 0 50 HKAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc(Cl)c1Cl 2978897 JXJVRFGZTHZDEL-UHFFFAOYSA-N 401.228 5.119 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)cc1 2985977 AXOKSCDKDKRZQV-UHFFFAOYSA-N 400.478 6.098 0 50 HKAA C[C@H](CCOC(=O)c1ccccc1C(=O)OCC[C@@H](C)CC(C)(C)C)CC(C)(C)C 4521791 GDJOUZYAIHWDCA-WOJBJXKFSA-N 418.618 6.925 0 50 HKAA CN(Cc1cc(C2CC2)[nH]n1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12316616 VWFSHBXFERDJSN-UHFFFAOYSA-N 413.525 5.112 0 50 HKAA CCOC(=O)C1(CCCc2ccccc2)CCN(C(=O)Nc2ccccc2CC)CC1 12582527 FCJTWXHTKYQDCU-UHFFFAOYSA-N 422.569 5.449 0 50 HKAA CCOc1ccc([C@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 222046826 CXVWDKRRYCIYOO-ZSVPXSECSA-N 420.391 5.387 0 50 HKAA CC1=NN(c2ccccc2)C(=O)[C@@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12 248020401 LVPNZRZEDKYINV-UNMCSNQZSA-N 413.443 5.030 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H](Oc5ccccc5)[C@@]4(C)CC[C@H]32)C1 248168751 QGVHXFRFMBIZJE-CJJAHIKNSA-N 422.653 7.581 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1sc(C)nc1-c1ccccc1 888088495 CCJRREVVFKUEIL-FQEVSTJZSA-N 417.534 5.416 0 50 HKAA Cc1ccc(OCc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)c(C)c1 1848442289 FXNOTSYDZKPTNT-UHFFFAOYSA-N 411.332 6.587 0 50 HKAA COc1cccc(Oc2cc(Cl)cc(NC(=O)Cc3cncc4ccccc34)c2)n1 1875335273 ZJXCDXGMXIYGBJ-UHFFFAOYSA-N 419.868 5.265 0 50 HKAA CCCn1c(C)cc(C(=O)COC(=O)c2cc(-c3ccc4ccccc4c3)[nH]n2)c1C 2325873547 LCLRLFTZUCRVKW-UHFFFAOYSA-N 415.493 5.098 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(F)cc2)cc1 646672 RTDUSYPLPSLNOZ-UHFFFAOYSA-N 412.848 5.057 0 50 HKAA OC1(c2ccc(Br)cc2)CCN(Cc2ccc(Cl)c(Cl)c2)CC1 757792 BBJBOCRMGSCICY-UHFFFAOYSA-N 415.158 5.240 0 50 HKAA Cc1ccc(Cc2cnc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)s2)cc1 848337 TXEFFOCNAPOPNR-VQHVLOKHSA-N 403.334 6.001 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC 1073520 MLTGNIQPWUYXJI-MRXNPFEDSA-N 416.477 5.311 0 50 HKAA O=C(NC(=S)Nc1nc(-c2cccc3ccccc23)cs1)c1ccc(F)cc1 1158712 RNCOECRSYPBMKJ-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA CCOC(=O)c1c(C(C)(C)C)oc2ccc(OCC(=O)OCc3ccccc3)cc12 1160066 XSMJZVOJAKQHIS-UHFFFAOYSA-N 410.466 5.029 0 50 HKAA biogenic CC[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1cccc2ccccc12 1172808 FZNCRGCJHPJQDC-IBGZPJMESA-N 413.506 5.169 0 50 HKAA O=C(C[C@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccc(F)cc1 1213635 OCXBCROIZFOVSL-OAQYLSRUSA-N 402.874 5.267 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(CSc3ccc(C)cc3)s2)cc1 2213011 QEBIGGBHWVJLPB-UHFFFAOYSA-N 400.529 5.182 0 50 HKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)cc1 2595387 BBQYJKUCIXKKCZ-UHFFFAOYSA-N 409.308 5.978 0 50 HKAA C[C@H](NC(=O)c1ccc(COc2ccccc2Cl)cc1)c1ccc(C(C)(C)C)cc1 2731839 OCSQDEVLJKMZFA-SFHVURJKSA-N 421.968 6.708 0 50 HKAA CCc1c(C)sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC(C)C 2754389 XNOKLPXZAUHFKU-UHFFFAOYSA-N 421.387 5.132 0 50 HKAA O=C(COc1ccccc1Cl)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2836509 HVHCFQXNKGDEGT-UHFFFAOYSA-N 405.841 5.075 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Br 2841594 GTOXOQUEIOYCFS-UHFFFAOYSA-N 410.478 5.394 0 50 HKAA Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 2852836 IDSZHCMHCMCEDM-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA C[C@@H]1CCCCN1C(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N 2871509 ZNGZEPDCRVHHNX-GFCCVEGCSA-N 419.472 5.579 0 50 HKAA CCCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1 2938410 MSKNVDZTWQFQIG-UHFFFAOYSA-N 420.896 6.498 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2977349 XQVOYVKDOCTLQK-MRVPVSSYSA-N 412.622 6.072 0 50 HKAA Cc1cc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c(Cl)cc1Cl 2985603 ISWQIPUIGYHBCM-UHFFFAOYSA-N 420.361 5.693 0 50 HKAA CC[C@@]1(C)C[C@]2(CCCN(CCC(O)(c3ccccc3)c3ccccc3)C2)CCO1 4769725 GQLQFNCLQFWVRE-UIOOFZCWSA-N 407.598 5.374 0 50 HKAA Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1C12CC3CC(CC(C3)C1)C2 4807692 YDGRKLWKWIVXCB-UHFFFAOYSA-N 421.393 6.478 0 50 HKAA O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2cc(O)ccc12 5522523 ZUPAUUODTPDZTH-UHFFFAOYSA-N 401.134 5.072 0 50 HKAA biogenic CCCCc1nc(CN2CC[C@H](c3cccc(OC)c3)Sc3ccccc32)c[nH]1 11912004 BHAFWUJRDWIUQH-JOCHJYFZSA-N 407.583 6.005 0 50 HKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)Nc1ccccc1Br 13746001 GVTRYNNNGKEKHL-UHFFFAOYSA-N 408.708 5.870 0 50 HKAA C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]1C2(c1ccccc1)c1ccccc1 101342507 OXXHSRIFRQTWCT-OFNKIYASSA-N 422.311 5.489 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@@]12C 254698161 PRYIJAGAEJZDBO-RGIIYVFLSA-N 402.663 6.600 0 50 HKAA Brc1cccc(-c2cnc(Sc3cc(-c4cccs4)ncn3)o2)c1 1875328626 CHIPWUOOACGAHO-UHFFFAOYSA-N 416.325 5.774 0 50 HKAA C[C@@H](Cc1cncc2ccccc12)C(=O)Oc1ccc(Cl)cc1Br 2325824469 CBXZBSMSDJYZCY-LBPRGKRZSA-N 404.691 5.435 0 50 HKAA COc1cc2c(-c3ccccc3OC)nc3[nH]nc(-c4ccccc4)c3c2cc1OC 689999 RPBIHXLACWQLGZ-UHFFFAOYSA-N 411.461 5.471 0 50 HKAA O=C(OCc1ccc(-c2cnc3ccccc3n2)cc1)c1ccccc1Br 1443283 DDQJANCRHSFLCT-UHFFFAOYSA-N 419.278 5.416 0 50 HKAA COC(=O)c1cc(C(=O)c2cccs2)n2cnc(-c3cccc4ccccc34)cc12 2529467 PARUURDARXNJHP-UHFFFAOYSA-N 412.470 5.234 0 50 HKAA Cc1cccc(C)c1NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 2841966 LHIOITSOTQRUHN-UHFFFAOYSA-N 413.473 5.403 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1CCc1ccccc1 2880239 CGUUYTXORQAAPQ-UHFFFAOYSA-N 403.831 6.396 0 50 HKAA CCc1ccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3ccc(CC)cc3)C2=O)cc1 4623642 BJDFQSVTTNKYGJ-NRFANRHFSA-N 414.593 6.864 0 50 HKAA CCOCCOc1cccc(C(=O)N[C@@H](c2ccccc2)c2cc(C)ccc2C)c1 4821102 MBYSXKGFHRNQKI-VWLOTQADSA-N 403.522 5.238 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 5235430 RWVPDRATCYXWLK-GOSISDBHSA-N 401.279 5.402 0 50 HKAA CC(C)[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 5498435 ZAIFMZZEMNREOG-GMAHTHKFSA-N 411.332 6.672 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccoc2)c(C)c1C 19841047 MMMGSZLHAKZJCB-XMMPIXPASA-N 400.478 5.174 0 50 HKAA COc1cccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)c1 20602955 SEWLOVRBIAGHDZ-UHFFFAOYSA-N 409.411 6.050 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 43758202 NWQBDOPDVUJEGJ-SJTHWQIKSA-N 404.679 6.439 0 50 HKAA Cc1cc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc(C)c1O 55090221 ZOYARJMEJSWOLV-DEOSSOPVSA-N 421.629 5.451 0 50 HKAA Clc1ccc(COc2ccc(-c3ccnc4nc(-c5ccncc5)nn34)cc2)cc1 71384768 RVTBETGJXXMCQP-UHFFFAOYSA-N 413.868 5.086 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 1772491962 PATZWJFBWJISFP-JQESICRVSA-N 402.619 5.126 0 50 HKAA CC(C)(C)CC(C)(C)NS(=O)(=O)c1cc(Cl)c(Br)cc1Cl 1875302321 KVDQMSLJLBMQSG-UHFFFAOYSA-N 417.196 5.249 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1ccccc1Cl 659384 WPCJCNTXRKQOLU-UHFFFAOYSA-N 410.926 5.785 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(OC)cc2)cc1 856886 SKTKLAIYDVFVFX-UHFFFAOYSA-N 419.521 5.068 0 50 HKAA biogenic CCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc(C(C)=O)c1C 1115405 OPSRBCKFRXSMAX-UHFFFAOYSA-N 413.495 5.360 0 50 HKAA COc1ccc(OC)c(C(=O)c2ccc(C(=O)Nc3cccc4ccccc34)cc2)c1 1228579 QYKGXVIGMHGPEQ-UHFFFAOYSA-N 411.457 5.340 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3ccccc3C(C)C)c3cc(C)ccc3n2)cc1 2735328 QOKAPIYRCAERGA-UHFFFAOYSA-N 424.544 6.985 0 50 HKAA Cc1nnc(SCC(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)s1 2981157 FLJFVSRAZPSSTB-HSZRJFAPSA-N 423.607 5.460 0 50 HKAA CCCc1ccc(-c2nc(NC(=O)[C@@H]3CC(C)=C(C)C[C@@H]3C(=O)O)sc2C)cc1 4178564 ZARRQPLROGDREJ-MOPGFXCFSA-N 412.555 5.457 0 50 HKAA Cc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@@H](c3ccc(F)cc3)C2)cc1 5014131 CJPYHHDMKBYLEG-HSZRJFAPSA-N 403.526 5.360 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3ccncc3)c3ccc(Cl)c(C)c3n2)cc1 6395100 JNVFPENIYNZROJ-UHFFFAOYSA-N 415.924 5.751 0 50 HKAA O=C(N[C@H](C(=O)O)c1cccc2ccccc12)OCC1c2ccccc2-c2ccccc21 8699170 SCQIIBIYCFZYJE-VWLOTQADSA-N 423.468 5.504 0 50 HKAA CC(=O)c1ccc(NC(=O)N2CCC[C@H](C(=O)c3ccc(C(F)(F)F)cc3)C2)cc1 11718485 ZSOBCWAOIQLCMA-KRWDZBQOSA-N 418.415 5.035 0 50 HKAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NCc2cccn2-c2cccnc2)C1 11820551 YPFDDXQCKUBDEL-QHCPKHFHSA-N 415.516 5.000 0 50 HKAA Fc1ccc([C@H]2CCCN2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)cc1 12209493 TWRCLNAUXFFBIF-GOSISDBHSA-N 405.395 5.155 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3nc4ccccc4s3)C2)n1 15070909 KPKYVYUFPBJBIP-GOSISDBHSA-N 418.541 5.580 0 50 HKAA O=C(N[C@@H]1CC[C@@H](C(=O)O)c2ccccc21)OCC1c2ccccc2-c2ccccc21 43828275 JEVWENZFSHWYMJ-ISKFKSNPSA-N 413.473 5.228 0 50 HKAA in-vitro CC(C)N(CCOC(=O)c1ccccc1Nc1cccc(Cl)c1Cl)C(C)C 96027007 BIEUUXAZRGMWAG-UHFFFAOYSA-N 409.357 6.013 0 50 HKAA CC(C)(C)OC(=O)N(CCOc1ccc(Br)cc1F)C1CCCC1 230550561 ZURFOVHHXUOAKP-UHFFFAOYSA-N 402.304 5.147 0 50 HKAA COc1cccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4c(OC)cccc4[C@H]3C2)c1 248260193 VTRIQAINEKLPKE-QPPBQGQZSA-N 420.896 5.600 0 50 HKAA CCc1ccc(Oc2coc3cc(OC(=O)c4ccccc4OC)ccc3c2=O)cc1 950728 VNTKILLDDKLGCD-UHFFFAOYSA-N 416.429 5.376 0 50 HKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc(Cl)c1 1194564 JUDFNFOLEFYOPJ-UHFFFAOYSA-N 415.898 5.506 0 50 HKAA Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@H](c2cccs2)N2NC=NC2=N1 2256640 MKAZSGCJLVNLBJ-SFTDATJTSA-N 418.909 5.206 0 50 HKAA COc1ccc(NC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1OC 2858205 GTNXBGQXKOTXHV-UHFFFAOYSA-N 419.506 5.933 0 50 HKAA Clc1cccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)c1 2869654 RNJXLUJREPKTJH-UHFFFAOYSA-N 410.702 6.456 0 50 HKAA CCc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(-c3ccccc3)cc2)cc1 4528519 LDHRSDILZXDTJU-NDEPHWFRSA-N 411.569 5.566 0 50 HKAA CCc1ccc(NC2=C3C[C@H](C(C)(C)C)CC=C3N(c3ccc(CC)cc3)C2=O)cc1 4623639 BJDFQSVTTNKYGJ-OAQYLSRUSA-N 414.593 6.864 0 50 HKAA c1ccc(-c2cc(-c3ccccc3)[n+](CC3CCNCC3)c(-c3ccccc3)c2)cc1 5490530 BSGPZMRPXJGIGB-UHFFFAOYSA-N 405.565 5.975 0 50 HKAA Cc1ccc(CN2CCC(CCC(=O)N3CCC(Cc4ccccc4)CC3)CC2)o1 15076788 WSRJSYCVULESIY-UHFFFAOYSA-N 408.586 5.062 0 50 HKAA COc1ccccc1/N=c1\scc(-c2ccc(Br)cc2)n1CC(C)C 15746458 GFODCXXAPSQCIA-XDOYNYLZSA-N 417.372 5.876 0 50 HKAA CCCC[Sn](CCCC)(CCCC)C1SCCCS1 169837728 MVAYCCARYJVKHY-UHFFFAOYSA-N 409.293 6.571 0 50 HKAA C[C@@H](NC(=O)N1CCCCC[C@@H]1c1ccncc1)c1nc(-c2ccccc2)cs1 170623071 LISUTHYFYWMXSY-DYESRHJHSA-N 406.555 5.593 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257348246 CSMNIQHGEOBTDX-HQQCZVPESA-N 423.125 7.830 0 50 HKAA O=S(=O)(c1ccccc1)[C@@H]1C[C@H]2c3ccccc3[C@H]1c1cc3c(cc12)[C@H]1CC[C@H]3C1 257358437 ULJOKPJRBKXXKI-XRZCNRDYSA-N 412.554 5.875 0 50 HKAA c1ccc(-c2nc(NC[C@H]3C[C@H]3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1 1775976894 RBISWWCKDWTTCZ-YADHBBJMSA-N 418.500 6.167 0 50 HKAA Cc1cc(C)c2c(C)c(C(=O)N[C@@H](c3nc(-c4ccccc4)no3)C(C)C)oc2c1 1857799774 AHUBECOMUAWKGQ-HXUWFJFHSA-N 403.482 5.535 0 50 HKAA O=C(Nc1sc(-c2ccccc2)nc1-c1ccccc1)c1cccc2ccccc12 2050024810 AFCFBRRFBOZLCT-UHFFFAOYSA-N 406.510 6.883 0 50 HKAA O=C(OC1CCCCC1)c1ccc2c(c1)C(=O)N(c1cccc(Cl)c1Cl)C2=O 990292 HBTDLGRKTOSFBA-UHFFFAOYSA-N 418.276 5.284 0 50 HKAA Cc1cccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2cccs2)c1C 1122818 BWYXERKZNULMMA-UHFFFAOYSA-N 405.548 5.588 0 50 HKAA COc1ccccc1N[C@H]1C[C@@H](C)N(C(=O)c2ccc(C)cc2)c2c(C)cccc21 1188134 RPRDVVMWEQBOFY-XXBNENTESA-N 400.522 5.904 0 50 HKAA O=C(CC(c1ccccc1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 1204872 YVKLSQXMMZJNAD-UHFFFAOYSA-N 404.941 5.211 0 50 HKAA Clc1ccc(-c2cn3c([n+]2-c2ccc(Br)cc2)CCCCC3)cc1 1240931 FGMZOISDJSGQAM-UHFFFAOYSA-N 402.743 5.574 0 50 HKAA Cc1sc2ncn3nc(-c4ccc(COc5ccccc5Cl)cc4)nc3c2c1C 2808628 RZUROIRSGZZMEL-UHFFFAOYSA-N 420.925 5.855 0 50 HKAA Cc1ccc(C)c(NC(=O)c2cc3cc(Cc4ccccc4Cl)ccc3oc2=O)c1 2877902 ZITLQMBPKVEITR-UHFFFAOYSA-N 417.892 5.906 0 50 HKAA COc1c(F)c(F)c(C(=O)Nc2cccc(Cl)c2N2CCCCC2)c(F)c1F 2881794 LEIRYMAMMJARKG-UHFFFAOYSA-N 416.802 5.148 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)cc1C 4598679 XQAAGRIUUJCGSG-UHFFFAOYSA-N 414.534 5.979 0 50 HKAA COc1ccccc1C(=O)Nc1c([C@@H](O)c2ccccc2)sc2nc(C)cc(C)c12 4709466 YVYNSMJHZWTTKV-NRFANRHFSA-N 418.518 5.256 0 50 HKAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4C)cc3n2)cc1 5041795 AQIHDEYRJWMSDQ-UHFFFAOYSA-N 413.525 5.136 0 50 HKAA COc1ccc(-n2ncc([C@H](C)NCc3ccc(OC)c4ccccc34)c2C)cc1 11998253 QTWGNFKCFSXUCD-KRWDZBQOSA-N 401.510 5.202 0 50 HKAA Cc1[nH]c2c(C(=O)N(Cc3ccc(OCC4CCC4)cc3)C3CC3)cccc2c1C 12327906 IWTHQWYDNIKXQM-UHFFFAOYSA-N 402.538 5.768 0 50 HKAA CSc1ccc(CN2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)cc1 19831913 NQMUFIYYOJXIJQ-UHFFFAOYSA-N 402.563 5.034 0 50 HKAA Fc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1Br 25782212 GFXLXCXDLLXLJR-RBBKRZOGSA-N 423.285 5.831 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 36371526 YIGWOKYLCVPSEG-OVSIMSPQSA-N 404.679 6.439 0 50 HKAA CC[C@H](/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 44712465 HCXVJBMSMIARIN-ABNISHSSSA-N 412.702 7.801 0 50 HKAA biogenic BrC1(Br)[C@H]2CC3=CC[C@]21CCCCCCCCCCCC3 71785835 RJLWWTDGDILRQF-ZWKOTPCHSA-N 418.257 7.504 0 50 HKAA C[C@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@](C)=O)c1ccccc1 225616711 ZCFIHLBNENIPHC-UULLZXFKSA-N 411.954 5.414 0 50 HKAA COc1ccc(NC(=O)[C@H](OC(=O)C(c2ccccc2)c2ccccc2)C(C)C)cc1 328592431 GVZXNDFTTFKIPR-XMMPIXPASA-N 417.505 5.034 0 50 HKAA Cc1cc(Cl)ccc1-n1nc(COc2ccccc2)nc1C[C@H](C)c1ccncc1 1875348733 AKGFSJHJGVXPMA-KRWDZBQOSA-N 418.928 5.549 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)nc2c1 1207156 WAZVPSJSXMPBRV-UHFFFAOYSA-N 414.461 5.444 0 50 HKAA CCCCOc1ccc([C@H]2SCC(O)=Nc3c2c(C)nn3-c2ccccc2)cc1 2253120 CYVCCQHXJIXIHT-JOCHJYFZSA-N 407.539 5.784 0 50 HKAA Cc1nc(Oc2ccc3c(C)cc(=O)oc3c2)c2cc(-c3ccccc3)sc2n1 2679388 LKRBQVZNAWYGSW-UHFFFAOYSA-N 400.459 5.874 0 50 HKAA CCCCOc1c(Cl)cc(C(=O)Nc2ccc(OC(F)F)cc2)cc1Cl 2851468 IUJWMXVVMWEBRQ-UHFFFAOYSA-N 404.240 6.026 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4cc(Cl)ccc4Cl)ccc3o2)cc1 3001411 CBBVJCYEZDVMII-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1OC 4281941 SVCVXAKNHHJAQL-HYBUGGRVSA-N 404.441 5.085 0 50 HKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1ccc2oc3ccccc3c2c1 15023630 BWCLFDYZBYENDD-IPZQTHRPSA-N 414.501 6.749 0 50 HKAA CCn1c(=N)n(CC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccc21 19721018 NJPVWDZXOABDQK-UHFFFAOYSA-N 407.558 5.126 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)C1CCN(Cc2ccccc2)CC1 20637316 DBVBIEXJCNVDMF-UHFFFAOYSA-N 410.521 5.081 0 50 HKAA COP(=O)(OC)[C@@H](Nc1ccc(C(C)C)cc1)c1ccc(Br)cc1 22017871 UXVWINAHGMIFIX-GOSISDBHSA-N 412.264 6.169 0 50 HKAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)N2CCCC2)cc1 32623100 XIMLNAAVEGHERU-XMMPIXPASA-N 417.553 5.088 0 50 HKAA Cc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100716626 BYSBDOAGQKDXSS-GGAORHGYSA-N 409.316 6.544 0 50 HKAA O=C(N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1 1857800327 YSVQOMVRYRCGSR-AWEZNQCLSA-N 413.515 5.499 0 50 HKAA CCC(C)(C)C1CCC2(CC1)C[C@H]2C(=O)NS(=O)(=O)c1c(C)c(C)cc(C)c1C 1875332791 KMBLQJNBNAVJRN-VIHQBZHPSA-N 419.631 5.358 0 50 HKAA FC(F)(F)COc1cccc(-c2noc(-c3cc(-c4ccc(Cl)cc4)on3)n2)n1 1875333054 XTOLHAXZXUSLAF-UHFFFAOYSA-N 422.750 5.048 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 937754 OQJWQTHVFLDVKZ-MRXNPFEDSA-N 422.912 5.561 0 50 HKAA COc1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc(Cl)cc3)cc2O)cc1 948775 DKNSINMCUOGLNN-UHFFFAOYSA-N 422.868 5.816 0 50 HKAA CC(=O)c1sc(NC(=O)c2ccc(COc3ccc4ccccc4c3)o2)nc1C 998295 YUQCOPAKHQKPCF-UHFFFAOYSA-N 406.463 5.232 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)CC)C2 2091158 FNDOTKWFCPEELV-HNNXBMFYSA-N 417.546 5.857 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2977348 XQVOYVKDOCTLQK-QMMMGPOBSA-N 412.622 6.072 0 50 HKAA CCCCc1c2c(nn1-c1cc(Cl)ccc1OC)C[C@@H](c1ccccc1)CC2=O 3624983 YAHCPURLMLEEJD-QGZVFWFLSA-N 408.929 5.790 0 50 HKAA COc1cc(CNCc2ccccn2)ccc1OCc1ccc(Cl)c(Cl)c1 4661545 WYSSVQYAWQPWHR-UHFFFAOYSA-N 403.309 5.266 0 50 HKAA COc1ccccc1OP(=O)(Nc1ccc(C)cn1)Oc1ccccc1OC 6793742 NQTCDCTWTQFXSY-UHFFFAOYSA-N 400.371 5.085 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 8234226 GMBQZIIUCVWOCD-UQHLGXRBSA-N 416.646 5.794 0 50 HKAA endogenous,in-man Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccc(F)cc2)cc1 8426564 WITLLMGNQHOCTO-XUZZJYLKSA-N 420.871 5.540 0 50 HKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 13616418 WSAWLEBKZKKKRI-OFNKIYASSA-N 423.299 5.746 0 50 HKAA Cc1cc(C(F)(F)Cl)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(N)c12 13959509 XRAVDHSCOCZJGD-UHFFFAOYSA-N 421.683 6.013 0 50 HKAA Cc1ccc(-c2nsc(NC(=O)c3cc(-c4ccc(Cl)cc4)on3)n2)s1 28291184 JNBRNXWSMUSMRP-UHFFFAOYSA-N 402.888 5.136 0 50 HKAA Cc1ccc(C)c(N2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1 55292220 POHWGBXJPFOEDA-UHFFFAOYSA-N 408.630 5.926 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3ccc4c(c3)OCO4)C[C@@H]12 247943029 JFDHIMAJTWDPBB-AWUNEUTJSA-N 418.533 5.334 0 50 HKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccccc4)cc3)no2)cc1 1857800643 NMAPGJRCODJAPU-UHFFFAOYSA-N 400.434 5.073 0 50 HKAA CC(C)[C@@H]1CCc2sc(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cc2C1 1875318584 URWHNRCTKUCNHT-UZLBHIALSA-N 407.583 5.753 0 50 HKAA Cc1cc(C(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2[C@H]3CCC(C)C)ccc1Cl 2356140480 KRKJNODXFYKYDG-DXIQSLLYSA-N 412.961 5.047 0 50 HKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1OC 1152269 CPAFLQURNKVIIS-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)cc1 1206893 UMWUFPGGFFNRPM-UHFFFAOYSA-N 422.868 5.808 0 50 HKAA O=C(c1ccccc1)[C@H](C[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 1584194 KPOYPXGVRAXXPN-KAYWLYCHSA-N 404.509 6.710 0 50 HKAA CCCOC(=O)COc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 1775105 ZRZOBQKFPYNYNK-UHFFFAOYSA-N 416.857 5.188 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 2079352 BBFHKHWQXTVYLU-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC[C@@H](c1ccccc1)C2 2763923 YVDGRGOZIDSEHS-GOSISDBHSA-N 420.534 5.235 0 50 HKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2 2783225 UQXTVPOSZZATBU-SCLBCKFNSA-N 415.555 5.072 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1 2850615 GHLOYHYTSADVHW-CYBMUJFWSA-N 409.313 5.528 0 50 HKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CSc1ccc(Cl)cc1 2975688 YPXUFNVDMNXVLU-UHFFFAOYSA-N 413.995 6.672 0 50 HKAA O=C(CCSc1ccc(Cl)cc1)NCCSCc1ccccc1Cl 2987006 MVQXBHGELPJSHD-UHFFFAOYSA-N 400.396 5.525 0 50 HKAA COc1ccc(-n2c(SC)nc3scc(-c4ccc(Cl)cc4)c3c2=O)cc1 2996781 LYKXHEHMAAJTMH-UHFFFAOYSA-N 414.939 5.498 0 50 HKAA CN(C[C@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1ccc2ccccc2c1 12709620 IDKIEVZLPDVTEG-OAQYLSRUSA-N 404.529 5.006 0 50 HKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)cc1)O2 25582946 MMIWJINCWMWRSN-ISKFKSNPSA-N 404.897 5.981 0 50 HKAA Cc1[nH]c2ccccc2c1C1CCN(C(=O)NC[C@@H]2CCCO[C@H]2C(C)(C)C)CC1 170631239 JTILCJMACXGUPE-WMZHIEFXSA-N 411.590 5.207 0 50 HKAA Cc1nc2ccc(N(C)C(=O)c3cc4sc(N5CCCC5)nc4s3)cc2s1 225421536 CUIURVMJZNOXIY-UHFFFAOYSA-N 414.581 5.153 0 50 HKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 257350599 YQQOGXLLGWWKQH-JABSREOGSA-N 414.718 8.169 0 50 HKAA CCCCOC(=O)c1cc(N2C[C@@]3(C)CCCC[C@@]3(C)C2)c2cc(F)cc(F)c2n1 261507238 GTEGUYPNZWFGCP-PSWAGMNNSA-N 416.512 5.877 0 50 HKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 679717 OFPHVWGEIBKLCB-UHFFFAOYSA-N 408.885 5.520 0 50 HKAA COc1cccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Cl)c1 1052610 UDUPZLHVLXDMBF-UHFFFAOYSA-N 405.837 5.578 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2cc(Cl)ccc2O)c(Br)c1 1114919 ISIKYLSDYRBARM-UHFFFAOYSA-N 412.711 5.123 0 50 HKAA Cc1ccc(C)c(NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 1622429 IRAMVOUQVQWORO-MRXNPFEDSA-N 422.337 5.049 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccccc23)cc1 2079392 UNWYQLSKXCGMPV-UHFFFAOYSA-N 423.512 6.373 0 50 HKAA CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CCCC)cc1 2541832 XBJYZKYEDRQKKR-UHFFFAOYSA-N 422.598 5.819 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 2978248 XGPZCIGADFJLDE-UHFFFAOYSA-N 404.492 5.012 0 50 HKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1OC 4661062 RDTQREDQOSTTBU-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)cc1 4715915 IHYQKMQDWLIEQQ-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA Cc1ccccc1-n1c(/C=C/c2ccco2)nc2ccc(Br)cc2c1=O 5013944 HKPCPHDNLGYEMB-PKNBQFBNSA-N 407.267 5.220 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCC[C@H]1CC 5984615 ZZTCLWKMBCPKHH-MRXNPFEDSA-N 402.585 5.553 0 50 HKAA COC(=O)c1cc(C)sc1NC(=S)NCCC(c1ccccc1)c1ccccc1 17094091 MGUOTVFMTVYQOK-UHFFFAOYSA-N 424.591 5.352 0 50 HKAA CCCCc1nc2ccccc2n1CC(=O)N(COCC)c1c(C)cccc1CC 37868062 ZKLZMUFJSTUGNM-UHFFFAOYSA-N 407.558 5.277 0 50 HKAA c1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)cccc12 140534924 MYJVMIDCDITECL-UHFFFAOYSA-N 410.541 9.181 0 50 HKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@@H](O)C(C)(C)[C@@H]1CC3 253534254 SJTFMDGEHLNPCA-HOBWMPEPSA-N 412.702 8.089 0 50 HKAA O[C@@]1(c2ccccc2)CCN(Cc2cnc(C3CCCCC3)nc2)[C@@H]2CCCC[C@@H]21 952861215 YHCOMZBKJIANNM-BFLUCZKCSA-N 405.586 5.177 0 50 HKAA CCCCCC(=O)N1CCCC[C@H]1[C@H](C)Nc1nc(C(F)(F)F)ccc1C(C)=O 1875336514 GWOQIVSJYVMWDL-YOEHRIQHSA-N 413.484 5.065 0 50 HKAA CCSc1ccc(CC(=O)OCc2csc(-c3cc4ccccc4o3)n2)cc1 2325852700 OPOLAEZBTMLTKH-UHFFFAOYSA-N 409.532 5.954 0 50 HKAA O=C(c1cc(O)nc2ccc(F)cc12)N1CCC[C@@H]1c1cc(Cl)cc(Cl)c1 2325869275 GOCHTHZWJCUBNK-GOSISDBHSA-N 405.256 5.364 0 50 HKAA CC(=O)c1c(C)oc2c1cc(OC(=O)c1cccc(Br)c1)c1ccccc12 704132 VCYHPNFTFDHIJO-UHFFFAOYSA-N 423.262 6.079 0 50 HKAA COc1ccccc1-c1coc2cc(OC(=O)c3ccccc3Cl)ccc2c1=O 934287 KDCOIGHWESDHAC-UHFFFAOYSA-N 406.821 5.341 0 50 HKAA biogenic COC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 947501 DXODOHITLCSPMY-MRXNPFEDSA-N 416.429 5.193 0 50 HKAA CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C(C)C)cc1 1128119 YNBKATZRXBAQEY-UHFFFAOYSA-N 424.570 5.040 0 50 HKAA COc1cc(OC)cc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)c1 1181162 GNSUNUXOEOLKBV-HHHXNRCGSA-N 415.533 5.839 0 50 HKAA Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)c1 2388880 YPYKZBHXHUMWKN-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CCCCCCOC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2390245 SESYIFYCAAZCAB-UHFFFAOYSA-N 412.327 6.401 0 50 HKAA CC[C@H](NC(=O)c1cccc(COc2ccc(Cl)cc2)c1)c1ccc(C(C)C)cc1 2765317 KRDUACIEKOEMBQ-VWLOTQADSA-N 421.968 6.924 0 50 HKAA Cc1ccc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@H]2c2ccccc2)cc1C 2870594 ZZJQKYOEZUWTMX-JOCHJYFZSA-N 415.876 5.813 0 50 HKAA O=C(c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1)N1CCc2ccccc2C1 2979111 FVDPSMRUGBYGRY-UHFFFAOYSA-N 424.588 5.340 0 50 HKAA c1ccc(-c2csc(Cc3ccc(Cc4nc(-c5ccccc5)cs4)o3)n2)cc1 5948102 KKDVCWHQUICQPK-UHFFFAOYSA-N 414.555 6.708 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3ccccc3)c3ccc(Cl)c(C)c3n2)cc1 6489961 LQEPVBYMGYZKTI-UHFFFAOYSA-N 414.936 6.356 0 50 HKAA COC(=O)c1c(NC(=S)N2C[C@H](C)C[C@@H](C)C2)sc(C)c1-c1ccccc1 6824925 JGYIJZPXUWZBEX-ZIAGYGMSSA-N 402.585 5.185 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C\c1cc(Cl)ccc1OCc1ccccc1Cl 7017948 DSTQWDANSHCSJX-MOSHPQCFSA-N 424.283 5.917 0 50 HKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1 11717806 ZIJVVQSVWXSUIC-GOSISDBHSA-N 408.498 5.045 0 50 HKAA O=C(c1cccc2ccccc12)[C@H]1CCCN(Cc2cccn2-c2nccs2)C1 12745371 BDMMTCFAKZZXIH-IBGZPJMESA-N 401.535 5.182 0 50 HKAA CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)s2)cc1 15867075 UQALRSVZRQYBHR-LJQANCHMSA-N 400.544 5.311 0 50 HKAA CC(C)(C)c1cc(CN2CCN(C/C=C/c3ccccc3)CC2)cc(C(C)(C)C)c1O 19536488 WFTNOTDRSKYSKZ-JLHYYAGUSA-N 420.641 5.818 0 50 HKAA CCOP(=O)(CN(C)[C@@H](c1ccccc1)P(=O)(OCC)OCC)OCC 22205029 LIEMNJZEIAQZNB-QGZVFWFLSA-N 407.384 5.107 0 50 HKAA CC(Cc1ccccc1)(C1=N[C@H](c2ccccc2)CO1)C1=N[C@H](c2ccccc2)CO1 215850881 ZTYRVDVKIHBGIV-ZEQRLZLVSA-N 410.517 5.575 0 50 HKAA Cc1cc(Cl)c(NC(=O)c2csc(C3CCCCC3)c2)cc1Br 2325840943 ZAVJEOHICSEMOQ-UHFFFAOYSA-N 412.780 6.772 0 50 HKAA CCc1cccc(CC)c1NC(=S)N1CCC[C@@H]1c1nc2ccc(Cl)cc2[nH]1 2325853556 URVZPCYFELNNAO-LJQANCHMSA-N 412.990 5.875 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N[C@H]1CCCC[C@@H]1NC(=O)Nc1ccc(Cl)cc1 637759 FNGBRYAGRVPKBR-ROUUACIJSA-N 421.328 5.248 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 666528 ORLQBWUTINDLSB-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA Cc1ccc(C)c(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 671063 DGBZWUHXWWEOTG-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 832331 VIDYWCFIOGWCBU-GOSISDBHSA-N 411.329 5.277 0 50 HKAA Cc1ccc(CN2C(=O)[C@](O)(c3c[nH]c4ccccc34)c3cc(Cl)ccc32)c(C)c1 1066825 RUPQOEALIIJGRD-RUZDIDTESA-N 416.908 5.221 0 50 HKAA Cc1ccc(N(C)C(=O)Oc2ccc(OC(=O)N(C)c3ccc(C)cc3)cc2)cc1 1108626 AAUKAPVRFYHWNT-UHFFFAOYSA-N 404.466 5.574 0 50 HKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cc2ccccc2o1 1166123 AVAMIFWRONKKKF-UHFFFAOYSA-N 410.473 6.925 0 50 HKAA aggregator COc1ccccc1OCCCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1903367 NHRDEHWUZDDTJM-UHFFFAOYSA-N 423.896 5.377 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@@H](C)CC(C)(C)C3)c3ccccc3n2)cc1C 2089027 WHAXLXYWXRZUNB-UTKZUKDTSA-N 400.566 6.463 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1-2 2839015 ZCVZDRDSDSLNKK-LBPRGKRZSA-N 412.272 5.611 0 50 HKAA CCCCc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)cc1 2851822 CGQGAJZZHLYRBD-UHFFFAOYSA-N 422.550 5.107 0 50 HKAA CC(C)(C)c1ccc(C(=O)N[C@H](CC(=O)O)c2ccc(OC3CCCC3)cc2)cc1 4689558 UHYFGUJAWZKFQQ-JOCHJYFZSA-N 409.526 5.251 0 50 HKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 4854256 BVTGOEGPJNBMPU-LAUBAEHRSA-N 412.873 5.293 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Br)c3)cc2)cc1 4984877 ABOIDUUTAWJAAP-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCN(Cc2ccccc2)CC1 19759999 MEIWCFQAJFJTMX-UHFFFAOYSA-N 421.544 5.168 0 50 HKAA Cc1nc2n(n1)[C@@H](c1ccc(Br)cc1)C=C(c1ccc(Cl)cc1)N2 100716686 UIXCUNZMOOHPSH-QGZVFWFLSA-N 401.695 5.058 0 50 HKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C=CC[C@]34C)[C@@H]2C1 254393569 IZPGPXVZTJYAGW-WDAICYRGSA-N 408.714 8.974 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]23C)O[C@]12CC[C@@H](C)CO2 257348756 INLFWQCRAJUDCR-SEFVZUBVSA-N 400.647 6.823 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 673950 DDRSZUUAUJASSI-DOTOQJQBSA-N 420.822 5.449 0 50 HKAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 821063 TXFCHUXEUXWRDD-SFHVURJKSA-N 411.329 5.230 0 50 HKAA Nc1c(C(=O)c2ccc(Br)cc2)sc2nc3c(cc12)CCCCC3 1165775 GRRTUCRNYVKIEB-UHFFFAOYSA-N 401.329 5.141 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccc(F)c(F)c1 1895221 DHZZZEBCNZJAOC-UHFFFAOYSA-N 415.461 5.739 0 50 HKAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccccc2Cl)cc1 2895282 ZXBYJOALAJTANE-NDENLUEZSA-N 421.811 5.043 0 50 HKAA COc1ccc([C@H]2CC(c3nc4ccccc4s3)=Nc3ccccc3S2)cc1 4084764 TVYUBQLONBGZQA-JOCHJYFZSA-N 402.544 6.663 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(N2CCCCC2)cc1 4998265 JJXHPSHILRAFRV-UHFFFAOYSA-N 411.615 5.096 0 50 HKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 8742524 ZAWOUOWFBWJQFU-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccccc3F)C2)cc1 11933864 MZFXUUWCZNITKB-OAQYLSRUSA-N 418.512 5.352 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(CCc3ccccc3)CC2)c1 11951604 VNZMTMVXPOZNHO-UHFFFAOYSA-N 414.549 5.255 0 50 HKAA CSc1cccc(CN2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)c1 12588846 QCFJXJTXKNKTIY-GOSISDBHSA-N 400.563 5.487 0 50 HKAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 20573161 HTFVZBKPQHAPMW-INIZCTEOSA-N 415.942 6.447 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n([C@@H](C)CC)c3n2)s1 20604071 VYRGBAVSOWRBJS-VIFPVBQESA-N 413.490 5.735 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20615651 XXUUHZFGJRAQRR-UHFFFAOYSA-N 407.848 6.189 0 50 HKAA COc1cc(OC)cc([C@@H]2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1 225497113 JXJYRVGNASLZII-QHCPKHFHSA-N 417.534 5.252 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@H]3CC=CC[C@]32C(C)=O)C1 253498818 XGZQDBRFMPJPBO-OBSPVGEUSA-N 410.598 6.032 0 50 HKAA biogenic OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccc([C@@H]3CCCO3)s2)CC1 828605391 UEEVFGPOKPWPQD-SFHVURJKSA-N 411.489 5.102 0 50 HKAA COCCC[C@H](c1ccc(Cl)cc1)c1noc(-c2ccc3c(c2)CCC[C@H]3N)n1 2325821818 CWYLOJQNGMJPQD-NHCUHLMSSA-N 411.933 5.285 0 50 HKAA CC(=O)N1c2ccc(NC(=O)C(F)(F)F)cc2[C@@](C)(c2ccccc2)CC1(C)C 725073 ARWKEHPZVPYGDT-OAQYLSRUSA-N 404.432 5.029 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2ccc(CSc3ccccc3)cc2)cc1OC 1106973 VFPDIZBURZQYJB-RVDMUPIBSA-N 405.519 5.648 0 50 HKAA CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1O[C@H](C)CC 1161572 HNRBCWQLPQHVFI-CRRKTRLDSA-N 414.889 5.013 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1 1209410 VGPGJDXAUQWITD-UHFFFAOYSA-N 415.198 6.228 0 50 HKAA C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 3831193 UBWXUGDQUBIEIZ-UDTLMVAYSA-N 406.566 5.673 0 50 HKAA biogenic CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(Cl)c2)cc1 4904199 HSGDZXWWKWTTPD-UHFFFAOYSA-N 423.940 5.712 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)c(Cl)c2)cc1 5682760 JLHVMQFQNUTDSP-FYYLOGMGSA-N 409.316 6.544 0 50 HKAA O=C(O)c1cccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c1 9301923 LPCDCZHOVXMVAC-UHFFFAOYSA-N 420.266 5.501 0 50 HKAA Cc1nc(NCc2c[nH]nc2-c2ccc(F)cc2)sc1-c1ccn(C2CCCC2)n1 11789731 VFFGEEWRYYGISB-UHFFFAOYSA-N 422.533 5.571 0 50 HKAA O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1cccc(C(F)(F)F)c1 40566647 QQSCBHIFJGHKLD-UHFFFAOYSA-N 405.608 5.433 0 50 HKAA in-vitro C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@@H]21 100955219 KZMHYXGGGZOKJC-FMNCTDSISA-N 409.485 5.848 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257350192 VMUIFEIFBPLOQQ-VSFFTDRYSA-N 404.679 6.439 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 647057 PSPKRTDCJWDPBF-DOMZBBRYSA-N 410.783 5.042 0 50 HKAA O=C(Nc1cccc(Cl)c1)N[C@@H]1CCCC[C@H]1NC(=O)Nc1cccc(Cl)c1 1071427 OUOJDKAHNPVITH-QZTJIDSGSA-N 421.328 5.248 0 50 HKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(Cl)cc4)ccc3o2)c1 1205938 VAEMOUYZENRPCT-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cc(O[C@@H](C)C(=O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2119329 UIEJIRIYLMCTQC-IBGZPJMESA-N 412.485 5.651 0 50 HKAA biogenic Cc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1C 2740472 FDKJVDNMTNTGJC-UHFFFAOYSA-N 407.439 6.601 0 50 HKAA COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 2837461 NOQAMXXCQAAFMH-UHFFFAOYSA-N 402.494 5.497 0 50 HKAA Cc1c(Cl)cccc1NP(=O)(Oc1ccccc1F)Oc1ccccc1F 2963481 UHVBPHFDCCULPX-UHFFFAOYSA-N 409.756 6.605 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(CSCc2ccccc2)cc1 2986797 TVJFTFZMLMLFEY-UHFFFAOYSA-N 401.453 6.391 0 50 HKAA Clc1ccc(N2C[C@@H](c3ccc(Cl)cc3Cl)C(c3cccs3)=N2)cc1 4010722 QORIIKSYCJRTGM-INIZCTEOSA-N 407.753 6.716 0 50 HKAA COC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)sc(C)c1-c1ccccc1 6824929 LXGSZWUAOGTOOR-KBPBESRZSA-N 402.585 5.470 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(C(C)C)cc3)c12 9266577 XUWZDWVMRHZUDZ-UHFFFAOYSA-N 410.521 5.982 0 50 HKAA COCCc1nc2ccc(C(=O)N[C@H](c3ccccc3)c3ccc(Cl)cc3)cc2o1 12022350 JQZLBFJQJRCWRY-HSZRJFAPSA-N 420.896 5.190 0 50 HKAA O=C(NC[C@@H]1Cc2cccc(-c3ccncc3)c2O1)C(c1ccccc1)c1ccccc1 12050406 BJZZNZSKWFQZQS-DEOSSOPVSA-N 420.512 5.000 0 50 HKAA Cn1ncc(Cl)c1[C@H]1CCCCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1 12133781 NMANUOYSXFQNMU-QGZVFWFLSA-N 419.312 5.139 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)s1 20603619 LMORKIWWRAHTHV-UHFFFAOYSA-N 401.457 6.658 0 50 HKAA Clc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@@H]3c2ccccc2)cc1 25586317 IIOKXQGXWDBTOB-RSWNPTKKSA-N 421.028 7.569 0 50 HKAA COc1c2c(c(OC)c3c(-c4ccccc4)ccc(-c4ccccc4)c13)[C@H]1C=C[C@H]2C1 101050025 CCKBDSAGBPUHCZ-SFTDATJTSA-N 404.509 7.332 0 50 HKAA CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@@]2(C)CC1 257356162 GLUPBNAYNWZRSJ-UJXAWSPFSA-N 400.559 5.370 0 50 HKAA C[C@H](c1cccc2ccccc12)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1 1875340279 UERTULKCDXAJSE-MRXNPFEDSA-N 410.920 6.044 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 647059 PSPKRTDCJWDPBF-IUODEOHRSA-N 410.783 5.042 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 680085 YSPNQDYVMCWBTA-UHFFFAOYSA-N 415.924 6.121 0 50 HKAA O=C(CSc1nc2ccccc2[nH]1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 1024443 UVGQUHPQSCEBPR-UHFFFAOYSA-N 419.350 5.331 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1F 1050278 IAJQEFIXWPNBMB-UHFFFAOYSA-N 405.545 5.009 0 50 HKAA COc1ccccc1[C@@H](CC(=O)Nc1ccc(C)c(C)c1)c1ccc(OC(C)C)cc1 1130424 LMNIDDNBRJVNKK-VWLOTQADSA-N 417.549 6.260 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c(C)c1 2082001 APJWMJWJIAYWHK-UHFFFAOYSA-N 420.434 6.790 0 50 HKAA O=C(Nc1ccccc1Oc1ccccc1)[C@H](Sc1ccccc1)c1ccccc1 2086327 ZFRBQKXTOZHVDB-RUZDIDTESA-N 411.526 6.951 0 50 HKAA CCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)C1CCCC1 2101567 ZLWLOFQNPBLLCG-UHFFFAOYSA-N 417.527 5.128 0 50 HKAA Brc1cc(Br)c(OCc2ccccc2)c(Br)c1 2173292 AVIFETXUEKGOSB-UHFFFAOYSA-N 420.926 5.553 0 50 HKAA COC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3cccc(C)c3)cc12 2529463 WLJNDCXFGNEGFC-UHFFFAOYSA-N 420.468 5.481 0 50 HKAA Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2c1CCCC2 2858614 AXIHYQJAWKGTPM-UHFFFAOYSA-N 419.575 5.585 0 50 HKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1 2934694 HWDXFNLMCFYJCY-UHFFFAOYSA-N 409.239 5.215 0 50 HKAA biogenic CN1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2Cl)CC1 4736784 YQRYJBIPOUYHID-UHFFFAOYSA-N 414.336 5.151 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(F)c2)cc1 4904202 OVOQXQUCCYJNSF-UHFFFAOYSA-N 407.485 5.198 0 50 HKAA O=C(c1cncs1)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 12152994 NFTCPXLWVNJSGJ-LJQANCHMSA-N 419.550 5.116 0 50 HKAA Cc1cc(N2CCC(Cc3ccccc3)CC2)n2ncc(-c3ccc(F)cc3)c2n1 15839968 MMZDHLUUAOWJIY-UHFFFAOYSA-N 400.501 5.303 0 50 HKAA O=C(COc1cccc(Cl)c1)Nc1nc(-c2ccc(Br)cc2)cs1 16995872 KEQJXECGNPEVOZ-UHFFFAOYSA-N 423.719 5.244 0 50 HKAA C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(C(C)(C)C)cc4)c3)C(=O)[C@@H]2C1 17987171 XUVZOOARONHAFF-URZJWIJPSA-N 419.521 5.129 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C1Cc3ccccc3C1)C2 20138392 ZNQVIDTVUFUTRS-UHFFFAOYSA-N 414.530 5.031 0 50 HKAA CCCCC[C@@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@@]1(O)c1ccccc1 22781858 PDXVYZCYGBPUAD-OVHUPFAXSA-N 413.605 6.889 0 50 HKAA COc1ccc(CO[C@H]2C(=O)[C@@]3(/C=C/Sc4ccccc4)CC[C@H]2C3(C)C)cc1 104310793 YUEGLDHXFLCQPJ-LYFGZQARSA-N 408.563 5.892 0 50 HKAA CO[C@@H](C)c1nc(CN(C)[C@@H](C)c2ccc(-n3cnc4ccccc43)cc2)cs1 222088586 YLCJPWMFEHLYTB-IRXDYDNUSA-N 406.555 5.382 0 50 HKAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)N[C@H](c2ccccc2)c2cccs2)c1 1875343298 HGRFLXUYFXDNNO-HSZRJFAPSA-N 413.608 6.063 0 50 HKAA Cn1ccnc1[C@H](Nc1cc(C(F)(F)F)nc2ccccc12)c1ccccc1F 1875391814 ZAQCNFWGXCFDLH-LJQANCHMSA-N 400.379 5.328 0 50 HKAA CCCCC1CCC(C(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)CC1 2325817785 WTBQQEGHQVHWBE-UGAJBIHJSA-N 401.594 6.397 0 50 HKAA COC(=O)c1cc2[nH]c(C(=O)Nc3cc4oc5ccccc5c4cc3OC)cc2s1 2325877582 VHQAECLBTHRTDM-UHFFFAOYSA-N 420.446 5.176 0 50 HKAA FC(F)(F)c1cccc(Oc2ncccc2CN[C@H]2CC[C@@H](c3ccccc3)C2)c1 2325878283 JYAONGWIIIVEPU-NQIIRXRSSA-N 412.455 6.319 0 50 HKAA O[C@H](CNc1ccc(Cl)cc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626757 XBBUQJAZUGHFGX-QGZVFWFLSA-N 419.739 6.228 0 50 HKAA C[C@@H](C(=O)OCc1ccccc1Cl)n1cnc2scc(-c3ccccc3)c2c1=O 645450 SAPDVJHXJCOBJL-AWEZNQCLSA-N 424.909 5.083 0 50 HKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CSc2ccc(Cl)cc2)cc1 1096453 GLYGMTTUVSPAQB-UHFFFAOYSA-N 411.910 5.656 0 50 HKAA Nc1ccc2nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)sc2c1 1114730 QSDVCSRCTJCJAS-UHFFFAOYSA-N 407.520 5.402 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)c(Cl)c3)n2C)cc1C 1128321 BENSQJQLSVZQEB-UHFFFAOYSA-N 421.353 5.137 0 50 HKAA COc1ccc2c(c1)Cc1sc(NC(=O)C(c3ccccc3)c3ccccc3)nc1-2 1134243 XYAQJMAMFOYTCM-UHFFFAOYSA-N 412.514 5.494 0 50 HKAA Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 1168091 RNGZHPSISCMXOO-UHFFFAOYSA-N 404.278 5.819 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccc(C)cc1 1182382 ILQURDQKMQVVHO-UHFFFAOYSA-N 409.507 5.226 0 50 HKAA CC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12 1208463 MDDQXEMFXQRIAP-UHFFFAOYSA-N 405.903 5.323 0 50 HKAA Cc1ccc(-n2c(SCc3c(F)cccc3Cl)nc3ccccc3c2=O)cc1 2258498 UTNYVEUQOWVMJC-UHFFFAOYSA-N 410.901 5.779 0 50 HKAA CC(C)Cc1ccc(-c2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1 2789175 PAEOFFYCUONDQC-UHFFFAOYSA-N 404.554 5.645 0 50 HKAA COc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 2858676 NUFOOOFVLIOROT-UHFFFAOYSA-N 424.909 5.643 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)(F)F 2876638 MKIGZLGMTNUJLI-SJORKVTESA-N 420.822 5.449 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)NCCSCc1ccccc1Cl 2982947 ALYDJUHPSMGPSM-UHFFFAOYSA-N 404.746 5.075 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(CCc3ccccc3)C2)cc1 11716667 SACPUGFUCFFRTQ-HSZRJFAPSA-N 414.549 5.255 0 50 HKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@@H]1c1cccnc1 15076714 SDLUWWWHRVKOBD-HXUWFJFHSA-N 401.432 5.791 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 25572728 YIIGYUNCCICRRB-IFMALSPDSA-N 413.279 6.375 0 50 HKAA CC1(C)CCC(C)(C)c2cc(C(=O)NS(=O)(=O)CCCC3CCCC3)ccc21 2325817691 MNCAQAJZVIQMBP-UHFFFAOYSA-N 405.604 5.066 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)c(C)c3)cc2)cc1 957957 JYFLBWGIMUCQDM-UHFFFAOYSA-N 409.869 5.194 0 50 HKAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1Sc1ccccc1 1105956 XDOGYYPXEJUJTR-UHFFFAOYSA-N 410.498 5.590 0 50 HKAA Cc1cccc(N2C(=O)c3ccc(C(=O)Nc4cccc5ccccc45)cc3C2=O)c1 1188557 LPQCDRYIXSYIOL-UHFFFAOYSA-N 406.441 5.201 0 50 HKAA CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1cccs1)N2)C1CCCCC1 1215382 WFSIZJGTPGOOSO-CZUORRHYSA-N 412.481 5.010 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(C)cc4o3)c2)c(Cl)c1 2882334 YQAOMXGMJNDOST-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NCc1ccccc1Cl 3058507 ISQWUJJUOMVGPH-UHFFFAOYSA-N 421.349 5.506 0 50 HKAA COc1cccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)c1 4721760 QOVHOLCYIVJPTG-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1c3cccc4cccc(c34)[C@@H]12 6175984 YZJNINMFAVGVBQ-UOPKXQBNSA-N 412.532 7.241 0 50 HKAA COc1ccccc1CN(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 11817439 VNCNGEVPYPBCNE-QHCPKHFHSA-N 407.602 5.137 0 50 HKAA COc1cc(/C=C/c2ccc3ccccc3n2)cc(I)c1OC 15016783 RSNYTSOYKDEKFV-VQHVLOKHSA-N 417.246 5.027 0 50 HKAA COc1ccc(-n2ncc([C@@H](C)NCc3cnc(-c4ccccc4)s3)c2C)cc1 19792492 AQWLJJMXHYVPMD-MRXNPFEDSA-N 404.539 5.164 0 50 HKAA Cc1cc(NCc2cccnc2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21790462 KNLSEYXHYXDNGW-UHFFFAOYSA-N 417.822 5.384 0 50 HKAA O=C(OC[C@H]1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1 27193885 FSLPUZLMGFJUNB-DEOSSOPVSA-N 413.561 5.855 0 50 HKAA C[C@@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)C4CCCCC4)ccc32)C1 86040366 NIIMAXZXSSVZHA-SFHVURJKSA-N 402.542 5.132 0 50 HKAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(-c2ccccc2)cc1 100114915 XUFQCDAJIKKDRV-FQEVSTJZSA-N 416.527 5.388 0 50 HKAA CC(C)=C1[C@H]2c3ccccc3[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)S(=O)(=O)[C@]21Cl 104294198 XUKZDNARABUSEA-CZPYZCIJSA-N 410.149 5.205 0 50 HKAA COc1ccc(Nc2nc(C(=O)N3CCCCC[C@@H]3c3ccncc3)cs2)cc1 170636261 QLYCZPHMNPIZNG-HXUWFJFHSA-N 408.527 5.048 0 50 HKAA CCc1nn(C)cc1CNc1cc(Br)cc(C)c1NC(=O)OC(C)(C)C 225417252 DUQDAGYKDHCCHG-UHFFFAOYSA-N 423.355 5.013 0 50 HKAA Cc1ccc(C)c(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 245238405 NEZLLAPYDIROPG-NLJWQWLVSA-N 407.513 5.546 0 50 HKAA C[C@H]1CC[C@@]2(NC1)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 253500764 KWVISVAMQJWJSZ-ZPMHHCQQSA-N 413.646 5.287 0 50 HKAA endogenous,in-man CC(C)n1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cn1 409415612 SUJQIETYAYXMMH-IBGZPJMESA-N 402.473 5.080 0 50 HKAA CO[C@@H]1CCC[C@]12CCCN(Cc1c(-c3c(Cl)cccc3Cl)noc1C)C2 1704359624 WAYCAKIEKUOZRJ-WIYYLYMNSA-N 409.357 5.738 0 50 HKAA CC[C@H](c1cccc(Cl)c1)c1nc(CC(=O)Nc2cc(Cl)ccc2C)no1 1875334990 OEBGUSSUIOXOGI-MRXNPFEDSA-N 404.297 5.408 0 50 HKAA Cc1ccc(-n2nc([C@@H]3CCCO3)nc2-c2ccc(C)cc2Br)c(C)c1 1875347838 UDLAEMAWZBCIKS-IBGZPJMESA-N 412.331 5.474 0 50 HKAA COc1ccc(CCNc2ncnc3sc(-c4ccccc4)cc23)c2ccccc12 2325854240 UGUJBLBEUMCXGL-UHFFFAOYSA-N 411.530 6.175 0 50 HKAA COc1cc(NC(=O)[C@H](C)Oc2cc(Cl)ccc2Cl)c(OC)cc1Cl 685872 HLRNBSNJLUPGCA-VIFPVBQESA-N 404.677 5.070 0 50 HKAA O=C(Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1)NC1(c2ccccc2)CC1 719024 SJRUNRDCOBAHKS-UHFFFAOYSA-N 405.885 5.403 0 50 HKAA Cc1ccc(C(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)cc1C 1120661 ZCDMIBVJMBJIJQ-UHFFFAOYSA-N 408.295 5.549 0 50 HKAA O=C(COc1ccc2ccccc2c1Br)Nc1nc2ccccc2s1 1124497 KTWXSJNSWUQPBL-UHFFFAOYSA-N 413.296 5.230 0 50 HKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O 1139784 KVPWOZZDSOXASV-SHZLTDHESA-N 413.904 5.435 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1 1169853 RJWHYQBMLRVNTG-UHFFFAOYSA-N 420.512 6.018 0 50 HKAA Cc1ccc2sc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)nc2c1 1836334 HYWRRSFCWOVTAC-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 2064409 UXJYKORZTGIAIT-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 2810558 YCFZNHLQPVICEU-UHFFFAOYSA-N 415.518 5.745 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 2911571 CZIZYCQOGWVPIL-QGZVFWFLSA-N 419.337 5.851 0 50 HKAA CCOC(=O)N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3122144 RDRMYYYUTJIZPH-SECBINFHSA-N 414.931 5.501 0 50 HKAA COc1ccc(-n2cc(CN[C@@H](C)c3csc(C)n3)c(-c3cccc(F)c3)n2)cc1 11932710 FSKKRCHHMMTPSW-HNNXBMFYSA-N 422.529 5.303 0 50 HKAA CCOc1ccc2nc(NC(=O)/C=C/c3ccc(Br)cc3)sc2c1 16226066 ZGXAMSFSMRRLLE-BJMVGYQFSA-N 403.301 5.109 0 50 HKAA CC(C)(C)Cn1c(O)nc2c(C(=O)N3CC4(CCCC4)[C@H]3c3ccco3)cccc21 1875343642 PHQSWUXHBDZYDE-HXUWFJFHSA-N 407.514 5.139 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccsc3C(=O)OC)c3ccccc3n2)cc1 995018 KVFSJDFODINZRI-UHFFFAOYSA-N 416.502 5.565 0 50 HKAA COc1ccc(CCNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)oc2C)cc1 1123830 VUOJXTTUUKKGAR-UHFFFAOYSA-N 404.293 5.543 0 50 HKAA COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(O)cc3)[nH]2)cc(OC)c1OC 1147108 GXYPBEXWRWJUKF-UHFFFAOYSA-N 402.450 5.142 0 50 HKAA biogenic CCOc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1 1199873 IEUWDRJXECVWGD-UHFFFAOYSA-N 400.453 5.370 0 50 HKAA COc1ccc(-c2cc3ccc(OCc4ccccc4C)cc3oc2=O)cc1OC 1317667 BTRAUYPBKSVHOQ-UHFFFAOYSA-N 402.446 5.365 0 50 HKAA CC(C)OC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc2c1CCCCC2 2091284 WFSNPZUPRLRALF-KRWDZBQOSA-N 404.359 5.105 0 50 HKAA Cc1ccc(NC(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)cc1C 2544803 WJSARUBYFBWYRR-UHFFFAOYSA-N 421.591 5.843 0 50 HKAA CC(C)NC(=O)c1ccccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2879520 XUDTUGKAJNCVQK-QFIPXVFZSA-N 404.535 5.297 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccc(C)o2)Nc2ccccc2-3)cc1 2977717 JAILTBAHFZDJCF-NRFANRHFSA-N 416.506 5.544 0 50 HKAA O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1Cc1ccc(F)cc1 3002787 PIPSXNCALFKNCA-PDGQHHTCSA-N 411.479 5.806 0 50 HKAA CC(C)(C)c1ccc(C(=O)NCCCCNC(=O)c2ccc(C(C)(C)C)cc2)cc1 4894583 XCFHSJVQZADANS-UHFFFAOYSA-N 408.586 5.222 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2c1ccc1ccccc12 5928366 FDMHEJGTZBAYJQ-UHFFFAOYSA-N 419.480 6.167 0 50 HKAA Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3ccccc3)cc(-c3ccccc3)c12 8809800 CSUIVKRJLGHZLK-UHFFFAOYSA-N 424.500 6.583 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cccc(Cl)c1C 13331500 MIPSADIPHHIMKE-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA CC[C@H](NC(=O)c1cc(C)nc2c1c(C)nn2C(C)C)C12CC3CC(CC(C3)C1)C2 13961373 GPAGXPRATHKPIZ-SKLOBRBISA-N 408.590 5.354 0 50 HKAA COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1cccc2ccccc12 15775559 HYRXHGMMRWKSCO-MOHJPFBDSA-N 422.484 5.258 0 50 HKAA O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)NCc1cccc(Cl)c1 19741620 OFMUWPLJZFCYPH-UHFFFAOYSA-N 417.896 5.306 0 50 HKAA COc1cc(-c2nc(CN3CCC[C@H](c4cccc(C)c4)C3)c(C)o2)cc2c1OCO2 20327770 UBTOTVUWIBEOGG-IBGZPJMESA-N 420.509 5.075 0 50 HKAA COc1ccc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc1C 20919632 UXQUHPIPTQUGEV-NRFANRHFSA-N 405.517 5.288 0 50 HKAA Clc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@H]3c2ccccc2)cc1 34895784 IIOKXQGXWDBTOB-UFZRHRTKSA-N 421.028 7.569 0 50 HKAA CC1(C)C[C@@H](CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)CCO1 67741364 JYUKRIOOCMSIJQ-INIZCTEOSA-N 401.934 5.112 0 50 HKAA CCOc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 100557908 PTLBVQKAPUXOIW-MHZLTWQESA-N 419.480 6.527 0 50 HKAA CC(=O)[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](C(=O)c4ccccc4)CC[C@H]32)C1 257347498 JGDUMOBWECEMIZ-XHCYKHAISA-N 404.594 6.654 0 50 HKAA CCc1nc(-c2ccccc2NC(=O)c2ccc(C(C)(C)C(F)(F)F)cc2)n[nH]1 434361602 XEZRLFJUGIXWAV-UHFFFAOYSA-N 402.420 5.126 0 50 HKAA Cc1ccc(C2(CNC(=O)c3cc(-c4ccc5ccccc5c4)on3)CCCCC2)cc1 1857798417 FYMPROBHHPGSAW-UHFFFAOYSA-N 424.544 6.435 0 50 HKAA FC(F)(F)c1ccn(-c2ccc(-c3noc(-c4ccc(-c5ccon5)cc4)n3)cc2)n1 2325878197 HUTRXGQVYCQZNA-UHFFFAOYSA-N 423.354 5.263 0 50 HKAA COc1ccccc1-c1coc2cc(OC(=O)c3cccc(Cl)c3)ccc2c1=O 934289 HLRCILUVEUPHJA-UHFFFAOYSA-N 406.821 5.341 0 50 HKAA biogenic COc1cc(OC)cc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1161427 SCRRQFMRGAYCSG-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@H](C(C)(C)C)C2 2084732 XLGPPSLHSRVJMH-HNNXBMFYSA-N 417.546 5.396 0 50 HKAA COc1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 2294111 OEAPGEVDEPWGEO-UHFFFAOYSA-N 406.283 5.812 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cc2)cc1 2835498 XNXKEASIAVSVFB-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(Nc2ccccc2F)n1 2860858 QLYKJKHQWDZPIW-UHFFFAOYSA-N 410.499 5.710 0 50 HKAA Cc1ccc(SCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 2879441 DHYILFRNTRKRII-UHFFFAOYSA-N 420.553 5.389 0 50 HKAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1 4910738 JHMXHKWFBVUQID-GOSISDBHSA-N 409.526 5.514 0 50 HKAA CCOc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(Br)cc1OC 4998394 ZWQMPDJPXHPPBG-PKNBQFBNSA-N 414.299 5.584 0 50 HKAA c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccn3)c3c2CCc2ccccc2-3)cc1 5332056 KHERNJXCGXRTGO-UHFFFAOYSA-N 411.528 6.458 0 50 HKAA COc1ccc(OC)c(-c2nc3c(C)cccc3cc2CN(C(=O)C(C)C)C2CC2)c1 11909349 ZUDGYMDIDPYTHS-UHFFFAOYSA-N 418.537 5.374 0 50 HKAA Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2ccc(Cl)cc2)CC1 12207781 HUFYFKFRFSNPHP-UHFFFAOYSA-N 423.948 5.326 0 50 HKAA C[C@H](NC(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12)c1nccs1 12445948 JLMJZQBZCFGTMA-JTQLQIEISA-N 422.457 5.029 0 50 HKAA O=C(NCC12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)c1ccc(Cl)cc1Cl 18117323 ACCJMIHGBBELMP-UPFYTXMWSA-N 414.376 6.261 0 50 HKAA O=C(c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCC[C@H](c2ccn[nH]2)C1 170618158 KCESUJBTHZXKJP-INIZCTEOSA-N 415.415 5.241 0 50 HKAA COc1ccccc1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1cccc(F)c1 263587133 CPNZUNOIPLHFMY-IBGZPJMESA-N 400.453 5.311 0 50 HKAA Cc1cc(=O)c(-c2noc(-c3ccc(CSc4ccccc4)cc3)n2)c2n1CCC2 328595158 MHGSRXZIKKIAEW-UHFFFAOYSA-N 415.518 5.112 0 50 HKAA FC(F)(F)[C@@H]1CN(Cc2cc(Br)cc3cccnc23)c2ccccc2N1 2325826932 QHMPRVSCCDVWTN-KRWDZBQOSA-N 422.248 5.360 0 50 HKAA COc1cc(Cl)ccc1NC(=O)Oc1c(C)cc(Cl)cc1Br 640834 DTAJQESOOFJOCG-UHFFFAOYSA-N 405.075 5.684 0 50 HKAA O=C(Oc1ccc(-c2ccc(OC(=O)c3cccs3)cc2)cc1)c1cccs1 828234 UXZOFRGUHWENFL-UHFFFAOYSA-N 406.484 5.915 0 50 HKAA O=C(CSCc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 1141631 GQJBVTAOVNVGLJ-UHFFFAOYSA-N 407.926 5.755 0 50 HKAA COc1ccccc1C(=O)Nc1sc2c(c1C(N)=O)CCCCCCCCCC2 2090138 YBPJFUJDBWLDAD-UHFFFAOYSA-N 414.571 5.327 0 50 HKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1cccc(Br)c1 2093126 RHJOERCBSAMTCT-UHFFFAOYSA-N 417.306 6.225 0 50 HKAA Cc1sc2nc(SCCCOc3ccccc3)n(-c3ccccc3)c(=O)c2c1C 2845938 DMFZRIKASQELQE-UHFFFAOYSA-N 422.575 5.625 0 50 HKAA CC(C)CCCCCCCCCCCCCCC(=O)OCCCS(=O)(=O)O 4774884 OMHOZHJJCBKBKZ-UHFFFAOYSA-N 406.629 5.925 0 50 HKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 4854123 UPXNRWNCUDFBCR-ZJSXRUAMSA-N 418.880 5.101 0 50 HKAA CCCCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cccc(C)c1 5235489 HHAPNTZUWAHMTF-UHFFFAOYSA-N 412.529 7.080 0 50 HKAA COc1ccc(-n2cc(CN(C)[C@@H](C)c3nccs3)c(-c3cccc(F)c3)n2)cc1 11872869 GFJXNWRAIUGKBW-INIZCTEOSA-N 422.529 5.337 0 50 HKAA Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12193808 AMLAQUNXECBGFK-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cn(CC)nc2C)cc1 19731853 UYTIAFXIQSTCNY-AREMUKBSSA-N 414.553 5.239 0 50 HKAA CCCCCC[C@H](C)[Si](c1ccccc1)(c1ccccc1)[C@@H](C)CCCCCC 169818768 MKTWHEKJUGPSRA-UIOOFZCWSA-N 408.746 7.971 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc2ccccc2n1 169822343 FENOYYVOGOFCDV-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253598139 DASOUCLGLBPXLC-RJRVBDQNSA-N 414.718 8.025 0 50 HKAA 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 253613276 DSVYQBSADVVKNY-YFWBNXDHSA-N 400.691 7.733 0 50 HKAA FC(F)(F)c1cnc(SCc2noc(-c3cccc(Cl)c3)n2)c(Cl)c1 1875301535 MHOIUTUGXOPMAC-UHFFFAOYSA-N 406.216 5.750 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 1875305395 CCSGCHXORVTCER-INIZCTEOSA-N 400.853 5.681 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3cc(C)ccc3C)cc12 623766 LJNLWTYNLULMAJ-UHFFFAOYSA-N 417.299 5.876 0 50 HKAA biogenic O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)C(c1ccccc1)c1ccccc1 754060 BHYUSUHAOTZHPK-UHFFFAOYSA-N 405.457 5.660 0 50 HKAA Clc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)c3ccccc3n2)c(Cl)c1 948647 GNGHQCMRIDESKT-UHFFFAOYSA-N 424.287 6.118 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4F)nc3c2)c1 1174023 OXHJRUAGULQDRV-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA COc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 1208504 NWZDAPQNTRVSIS-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1 2064203 IQCHGLOIIIOWAP-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CC(C)(C)c1ccc2oc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)nc2c1 2069982 FQKSVKSLCYDZIP-UHFFFAOYSA-N 420.512 7.198 0 50 HKAA CCCc1sc(Nc2ccccc2OCC)nc1-c1ccc(Cl)c(Cl)c1 2176714 VLCGEEKTPSUJOT-UHFFFAOYSA-N 407.366 7.212 0 50 HKAA O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccc(Br)cc12 2875042 GVQBERRKYHYRPD-UHFFFAOYSA-N 404.263 6.030 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1c(Cl)nc(Cl)c(Cl)c1Cl 3617404 KPXBBOPVMWETLD-UHFFFAOYSA-N 404.895 6.254 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1 4785455 XOSZHUXUZBXQIY-UHFFFAOYSA-N 404.626 5.582 0 50 HKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2ccccn2)CC1 4834024 NDTYVNUYAGYVLL-UHFFFAOYSA-N 413.521 5.134 0 50 HKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@H](C(C)(C)C)C3)c(C)o1 6527761 YWPOUIMMJDAUTH-AWEZNQCLSA-N 414.571 5.253 0 50 HKAA CCc1noc(C)c1C(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 12443699 KNBTVBQFSAVOIZ-LJQANCHMSA-N 420.484 5.087 0 50 HKAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)c1ccc(F)cc1Cl 12597029 VNWVWTJMIHTKRG-UHFFFAOYSA-N 423.359 5.159 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccc1F)C2 14990861 FTJRMHNRMWCANG-UHFFFAOYSA-N 406.482 5.203 0 50 HKAA Cc1ccc(Oc2cccc(C(=O)Nc3cccc(-c4csc(C)n4)c3)c2)nn1 77137509 IGXNCVLFZRDJLZ-UHFFFAOYSA-N 402.479 5.262 0 50 HKAA C[C@H](C(=O)O)[C@@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C 169836204 RMAHQTTWTWPMNQ-DLBZAZTESA-N 404.740 6.290 0 50 HKAA CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257358115 RTLUSWHIKFIQFU-MTIWIFLGSA-N 412.702 8.089 0 50 HKAA CC(=O)c1cccc(NC(=O)N2CCC[C@@]2(C)Cc2ccccc2C(F)(F)F)c1 1875305397 CELKIVSPMIVBGZ-NRFANRHFSA-N 404.432 5.537 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc3c(Cl)cccc23)c1 1070808 PGHOQMYCGZFDEA-UHFFFAOYSA-N 414.892 6.306 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)c3)nc2c1 1166813 XFPPOMWFHGSIML-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1c(NC(=O)c2cc3ccccc3o2)cccc1-c1nc2cc(Cl)ccc2o1 1212972 SGNMRJNPWHEJHY-UHFFFAOYSA-N 402.837 6.455 0 50 HKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2081998 DOEFHWDMOHOSSI-QGZVFWFLSA-N 414.936 7.321 0 50 HKAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2cccc(Cl)c2Cl)o1 2860866 LCCHRPIGVKCJBJ-UHFFFAOYSA-N 400.217 5.612 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1 4913299 HJELRDIWUXCMQO-QGZVFWFLSA-N 410.341 5.527 0 50 HKAA CC[C@H]1CCCCN1C(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC 6707649 VDGLOTIORVPESR-INIZCTEOSA-N 402.585 5.471 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC[C@@H]2c2nc3cc(F)ccc3[nH]2)c(C)o1 12444682 QHNXEMVMZLEVSN-OAQYLSRUSA-N 420.488 5.401 0 50 HKAA C[C@@H](CCN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1)c1ccccc1 12581845 XXAFNNROTBTCNL-QFIPXVFZSA-N 420.597 5.350 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4OC)CC3)ccc21 19369751 YWOLNMASMRVLAH-UHFFFAOYSA-N 413.565 5.141 0 50 HKAA COc1cc(-c2nc(CN3CCC[C@@H](c4cccc(C)c4)C3)c(C)o2)cc2c1OCO2 20327765 UBTOTVUWIBEOGG-LJQANCHMSA-N 420.509 5.075 0 50 HKAA CCOc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)ccc1OC 22078041 OSNAEXFOGUNGFO-QHCPKHFHSA-N 404.554 5.640 0 50 HKAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@@]4(C)C3=O)cc2)c1 101889961 XOJMJVWDKKIYTI-CGAAVNNTSA-N 401.506 5.612 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cc2n(n1)C[C@H](c1ccc(Cl)cc1)OC2 169759785 IYUZXBGBTXPEBW-LJQANCHMSA-N 402.281 5.022 0 50 HKAA 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 253613274 DSVYQBSADVVKNY-OHZKMEPUSA-N 400.691 7.733 0 50 HKAA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@H](C)CCCC(C)C)[C@@H]3CC[C@@]2(O)C1 257350692 ZHNJOTFSBYQPKP-WYAGULQWSA-N 418.706 7.238 0 50 HKAA CSCC[C@H](NC(=O)C[C@H](c1ccsc1)n1cccc1)c1nc2ccccc2[nH]1 263588308 RQIZBUKDSBDOPS-VQTJNVASSA-N 424.595 5.016 0 50 HKAA Cc1cc(Cl)ccc1-n1nc(CC2CCCCC2)nc1[C@@H]1CN(C(C)C)CCO1 1875348485 SDCPNRFHOZUENB-NRFANRHFSA-N 416.997 5.134 0 50 HKAA Cc1c(Cl)cccc1Oc1ccc(CNC(=O)c2cc(-c3ccccc3)on2)cc1 2050024960 KMGCWBVWKGLFOB-UHFFFAOYSA-N 418.880 6.026 0 50 HKAA O=C1C[C@H](SCc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 689537 CPOVCYWMPRPQJT-NRFANRHFSA-N 414.486 5.060 0 50 HKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 865316 DMDSCTDBRKLCFS-HKUYNNGSSA-N 414.431 5.358 0 50 HKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)c2ccc(N(C)C)cc2)cc1C 1148364 WYGKXHIPKMZIEU-RUZDIDTESA-N 421.562 5.157 0 50 HKAA COc1ccc(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1 1179192 VTXWVCYQRHGTRA-UHFFFAOYSA-N 412.515 5.067 0 50 HKAA O=C(Nc1nc2c(Br)cc(Br)cc2s1)C1CCCCC1 2763615 YZHXSDHLCWBROG-UHFFFAOYSA-N 418.154 5.340 0 50 HKAA Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)c1 2849189 XWIHXYHPLHVEKY-UHFFFAOYSA-N 406.536 5.035 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 2969350 DZNZDOMRROICFY-PKNBQFBNSA-N 423.299 6.762 0 50 HKAA Cc1nnc(SCc2c(C)cc(C)c(CSc3nnc(C)s3)c2C)s1 2997712 DEOBGRMQTNOQRA-UHFFFAOYSA-N 408.643 5.516 0 50 HKAA CCCSc1ccc2[nH]c(NC(=O)CSc3nc4ccccc4s3)nc2c1 4755771 MJRINSKVOGIPOR-UHFFFAOYSA-N 414.581 5.406 0 50 HKAA CC(C)COP(=O)(CP(=O)(OCC(C)C)OCC(C)C)OCC(C)C 4800453 MIPCKEALWXAJBN-UHFFFAOYSA-N 400.433 6.021 0 50 HKAA COc1ccc([C@@H]2CC(c3ccccc3)=C[C@](O)(C(C)(C)C)[C@H]2C(=O)C(C)(C)C)cc1 4889317 BLCORHYSCGUWJY-VYKTZEHYSA-N 420.593 6.275 0 50 HKAA Cc1cc(=O)oc2cc(Oc3ncnc4scc(-c5ccc(Cl)cc5)c34)ccc12 8433044 SSEQMIXVUHKCLB-UHFFFAOYSA-N 420.877 6.219 0 50 HKAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 8594188 NMFDDJXMAFNHAO-MRXNPFEDSA-N 423.896 5.125 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NCc2cccn2-c2ccccn2)C1 11821750 PDDJSBCMBAVEOY-QFIPXVFZSA-N 415.516 5.000 0 50 HKAA COc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1Cl 12031086 KRUHNGYYFLAJSV-LJQANCHMSA-N 423.944 5.071 0 50 HKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 12150664 MCKYFIBRYHNAPJ-OZXSUGGESA-N 420.597 5.340 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@H]1c1cccnc1 12320056 IXKQCQXMEJSCHC-IBGZPJMESA-N 411.889 5.154 0 50 HKAA Cc1ccccc1-n1c(/C=C/c2ccccc2)nc2ccc(Br)cc2c1=O 16319421 ASRFWSJDFVQNQL-SDNWHVSQSA-N 417.306 5.627 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCCC[C@@H]1C 17082543 PDEAOBNKZHADIA-HNNXBMFYSA-N 402.585 5.087 0 50 HKAA CCN1/C(=C2\C(=O)N(c3ccccc3)C(=S)N2c2ccccc2)C=Cc2ccccc21 100541776 KVGUSCLCSMCMTB-WCWDXBQESA-N 423.541 5.590 0 50 HKAA COc1ccc(CO[C@H]2C(=O)[C@@]3(/C=C/Oc4ccc(OC)cc4)CC[C@H]2C3(C)C)cc1 1501069157 WQRNYDIDPNHMID-OLOYCSCWSA-N 422.521 5.187 0 50 HKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccco1 835727 ZPBOMWGTVILEMD-UHFFFAOYSA-N 420.284 5.200 0 50 HKAA Cc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1Oc1ccccc1 1141250 UCEHEZHYZFZZKV-UHFFFAOYSA-N 422.484 6.292 0 50 HKAA O=C(Nc1ccc(C(=O)Nc2cccc3ccccc23)cc1)c1ccc(Cl)cc1 1214307 KECBBLGPRWOUIJ-UHFFFAOYSA-N 400.865 5.998 0 50 HKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)Cc1ccccc1 2103140 VEOKNSDCWGKQSI-UHFFFAOYSA-N 401.487 5.536 0 50 HKAA COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)ccc1OCc1ccccc1 4981103 ZODJVZXGCKJNMC-UHFFFAOYSA-N 422.956 5.250 0 50 HKAA Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc(Cl)cc3Cl)c(N)c12 6400165 CECRXNWPMDHHQB-UHFFFAOYSA-N 402.253 5.684 0 50 HKAA Fc1ccc(-c2nc(Nc3cccc(Cl)c3)nc3c2COc2ccccc2-3)cc1 6800248 CWAFEVCTOCKENZ-UHFFFAOYSA-N 403.844 6.239 0 50 HKAA aggregator Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3cccs3)c12 9128686 WQVKGCAHOCWJPU-UHFFFAOYSA-N 420.442 5.086 0 50 HKAA COc1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(C)cc2)c1OC 12073808 XQHUDXPOXVLTQF-NRFANRHFSA-N 405.542 5.001 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCC(c4nc5ccccc5s4)CC3)no2)cc1 32622219 GLZLDZWUCHEAMP-UHFFFAOYSA-N 403.507 5.280 0 50 HKAA CC1(C)C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1 71787243 KZSPFWUYMYGYBL-BHSUFKTOSA-N 416.608 8.552 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)n1 82230391 KHMMHZTWTKHVPE-UHFFFAOYSA-N 424.455 5.051 0 50 HKAA CCOC(=O)/C(=C/c1ccc(NC(C)=O)cc1)c1nc(-c2ccc(C)cc2)cs1 170600438 MPABCTNRCWLODK-DEDYPNTBSA-N 406.507 5.181 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257355481 AWYDNKRGSOPYQB-JJKHFGIQSA-N 400.691 7.779 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@@H]1C[C@@H]1c1cccs1 1857799247 SSMDXRDQSJTXMU-DLBZAZTESA-N 421.909 5.861 0 50 HKAA Cc1ccc(N[C@@H](C(=O)NC2CC2)c2ccccc2)cc1Oc1ccc(Cl)cc1 1875330113 OSWKZTTXHODUPU-HSZRJFAPSA-N 406.913 5.873 0 50 HKAA Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COC(=O)c1ccnn1C1CC1 2325862099 JGNJUYGJLPRHIF-UHFFFAOYSA-N 407.417 5.026 0 50 HKAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1sc2ccccc2c1Cl 636903 UUYDDEQHXUZYFG-UHFFFAOYSA-N 419.358 6.508 0 50 HKAA COc1ccccc1OCc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 649133 AHGCDQZIYIDHKG-UHFFFAOYSA-N 417.383 5.425 0 50 HKAA COc1ccccc1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 659237 COHIYOZMGGUYNW-UHFFFAOYSA-N 405.347 5.083 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1C[C@H](C(C)C)OC2 986171 QHQSXWXUBROVSV-MRXNPFEDSA-N 418.584 5.139 0 50 HKAA COC(=O)c1sccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 995071 YOQUGKSHYMXJHS-UHFFFAOYSA-N 402.475 5.311 0 50 HKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)o1 1185630 NFTKGFCJZYKCOQ-UHFFFAOYSA-N 420.852 6.006 0 50 HKAA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 1200561 OOYQXHSGBPOREV-QHCPKHFHSA-N 422.981 5.522 0 50 HKAA Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c(C)c1 1772256 YPHUDSSGGYGLNW-UHFFFAOYSA-N 404.348 5.689 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccc2)Nc2ccccc2-3)cc1 2113801 BKEDGWZQHDMHMI-JOCHJYFZSA-N 412.518 5.642 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)c1 6277291 LWPFKCPDXILEFX-UPVQGACJSA-N 404.897 5.899 0 50 HKAA Oc1ccc2c(c1)CC[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1 11680896 GXESHMAMLJKROZ-XCZPVHLTSA-N 413.561 5.729 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 12380824 GSNFFYCTAVZTDH-QMMMGPOBSA-N 412.622 6.072 0 50 HKAA Cc1oc(-c2cccs2)nc1CN1CCC(CO)(CCCc2ccccc2)CC1 12581495 KPIMERHQITYLDF-UHFFFAOYSA-N 410.583 5.309 0 50 HKAA CCCCn1nc(C)c2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(C3CC3)nc21 20606234 KXBSFQFZTQWSCX-UHFFFAOYSA-N 406.574 5.116 0 50 HKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cccc4cccc(c43)n21 31319582 UBZVRROHBDDCQY-UHFFFAOYSA-N 408.071 6.472 0 50 HKAA O=C1N=C(Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1 34842400 RJPNRXFBYZVRIB-DHDCSXOGSA-N 401.278 5.019 0 50 HKAA CN1c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766067 YRKKAYBEBBJYDP-LJQANCHMSA-N 418.324 5.038 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)c1 248184627 GSYJLKIGIRYEBM-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA C[C@@H]1CCCN(C(=O)C2CC3(C2)CC2(CCC2)C3)[C@@H]1CNc1nccc(C(C)(C)C)n1 1875337111 TYDYACUBCBORBM-UYAOXDASSA-N 424.633 5.174 0 50 HKAA Cc1cc(S(=O)(=O)Nc2c(C)nn(C3CCCCC3)c2C)c(Cl)cc1Cl 2325821229 WRHWLXXTHLENII-UHFFFAOYSA-N 416.374 5.421 0 50 HKAA COc1cccc(C(=O)Nc2nnc(SCc3cccc4ccccc34)s2)c1 1057904 QIBHQPIZPFUCFM-UHFFFAOYSA-N 407.520 5.245 0 50 HKAA COc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 1798898 FPAGOQFLRDAVHX-UHFFFAOYSA-N 408.910 5.340 0 50 HKAA Cc1cc(NC(=O)c2ccccc2Cl)c(OC(=O)c2ccccc2Cl)cc1C 1846153 MIZOXKKCNQPKCU-UHFFFAOYSA-N 414.288 6.082 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc([C@H](C)CC)cc3)c3ccccc3n2)cc1 2082490 HNMYCKXMPSCOCW-LJQANCHMSA-N 408.545 7.230 0 50 HKAA Cc1cc(C(C)(C)c2ccc(C(C)(C)c3cc(C)c(O)c(C)c3)cc2)cc(C)c1O 2379571 SIDYFHJPUCRHJY-UHFFFAOYSA-N 402.578 6.983 0 50 HKAA in-vitro Clc1ccccc1-c1nc(N2CCCCC2)nc2ccc(Br)cc12 2690362 HMIZKGBLRAOSPI-UHFFFAOYSA-N 402.723 5.703 0 50 HKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2 2864043 PSMZGHHLPVSQEC-UHFFFAOYSA-N 424.525 5.546 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCCOC12CC3CC(CC(C3)C1)C2 4451567 QLMANXVYRMJLGH-UHFFFAOYSA-N 414.933 5.019 0 50 HKAA COc1ccc(-c2cc3ccc(OC(=O)c4ccc(C)cc4)cc3oc2=O)cc1OC 4820953 PURHTPDGLCJIEA-UHFFFAOYSA-N 416.429 5.005 0 50 HKAA CCOc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 13132413 HOCMUOBLOHZWPG-JXFKEZNVSA-N 415.559 5.145 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccc(O)cc2)CC1 14959586 SYATVXJMYHRRLG-UHFFFAOYSA-N 420.940 5.563 0 50 HKAA CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1 14978677 ZVSFNBNLNLXEFQ-RQZHXJHFSA-N 417.549 5.064 0 50 HKAA in-vivo CCc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3Cl)CC2)cc1 15065614 UHQGRYFCWPXUMP-UHFFFAOYSA-N 422.960 5.188 0 50 HKAA CCc1c(-c2nnc(SCC(=O)Nc3ccccc3Cl)n2CC)csc1C 17092556 DALDQERMTQPBDM-UHFFFAOYSA-N 420.991 5.282 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(F)cc1)CC2 22023279 COSRHOGHNKEADR-XMMPIXPASA-N 411.904 5.644 0 50 HKAA CCN1c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2C(=O)N2CCCCC[C@H]21 169780462 OUBUZMVERSGCCG-QHCPKHFHSA-N 405.542 5.245 0 50 HKAA Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(-c2ccccc2)c1Sc1ccccc1 955274 GIKATNKJILDBJF-UHFFFAOYSA-N 424.522 5.386 0 50 HKAA O=C(C[C@@H](c1ccccc1)c1cc(Br)ccc1O)NCCc1ccccc1 1131810 PXQJYLALBJPERX-FQEVSTJZSA-N 424.338 5.036 0 50 HKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(OC)cc1Cl 1168579 KOTJLCXDZRNIIA-SECBINFHSA-N 404.677 5.070 0 50 HKAA O=C(/C=C/c1ccccc1Cl)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 1750995 ASSKHRDAVFGWCL-VMPITWQZSA-N 423.752 6.346 0 50 HKAA CCCCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 1787725 NPSJUDJEIZOATF-UHFFFAOYSA-N 412.873 5.513 0 50 HKAA COc1ccc(-c2nc(-c3cccc(Cl)c3Cl)c(-c3ccccc3)[nH]2)cc1O 2360488 IWRBKHTYWPFGCC-UHFFFAOYSA-N 411.288 6.432 0 50 HKAA COc1ccc(OCc2cccc(C)c2)c(/C=C2/N=C(c3ccccc3C)OC2=O)c1 2823553 YUWYAARIJDFHDY-HZHRSRAPSA-N 413.473 5.236 0 50 HKAA O=C(O)c1ccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1 2877183 VEKYCRYTCOMEMD-UHFFFAOYSA-N 424.831 5.806 0 50 HKAA aggregator Cc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 2945844 UDQCROOMPMOVCP-UHFFFAOYSA-N 402.457 6.180 0 50 HKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 4184239 KIPVZTXNZVFTGH-UHFFFAOYSA-N 409.485 5.812 0 50 HKAA CC[C@H](NS(=O)(=O)c1ccc(OC)c2ccccc12)C12CC3CC(CC(C3)C1)C2 4578103 MKXLVBSJWPGOAT-YMHSLHOESA-N 413.583 5.122 0 50 HKAA CCc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(F)cc2)cc1 5051139 UTOVTPPZELSICF-QHCPKHFHSA-N 413.448 5.553 0 50 HKAA CCOc1ccc(CC(=O)Nc2sc([C@@H](C)c3ccccc3)cc2C(=O)OC)cc1 6656790 MISPKHNIGSIMNN-INIZCTEOSA-N 423.534 5.266 0 50 HKAA O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12441376 NDOUFSPARLBLDU-DEOSSOPVSA-N 422.887 5.660 0 50 HKAA CSc1nc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cs1 12589473 NXPNSPGEESIVKN-IBGZPJMESA-N 422.575 5.267 0 50 HKAA S=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2ccc(Br)cc2)n1 13330810 JKGIUQXAMZZYMA-UHFFFAOYSA-N 421.751 5.156 0 50 HKAA COc1ccc([C@]23Oc4ccccc4[C@H](c4cccs4)[C@@H]2C3(Cl)Cl)cc1 101622622 BAXCSTVFRWBGTD-AABGKKOBSA-N 403.330 5.980 0 50 HKAA O=C(N[C@H](c1ccccc1)c1ccc2ccccc2c1)c1cnoc1Cc1ccccc1 2325825661 YPCMMWFPAMEWHM-HHHXNRCGSA-N 418.496 5.938 0 50 HKAA COc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1 754259 QVSQRVGHBATWDM-UHFFFAOYSA-N 414.274 5.444 0 50 HKAA Cc1ccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)nc1 813426 JETGRVQAFLQBAM-UHFFFAOYSA-N 407.524 5.274 0 50 HKAA Cc1cc2sc(NC(=O)c3cc(Br)ccc3Cl)nc2cc1Cl 1103044 YKUWXKOLGCTWAK-UHFFFAOYSA-N 416.127 5.926 0 50 HKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 1117259 FBJVWZOWYHDXLV-UHFFFAOYSA-N 424.888 5.097 0 50 HKAA O=C(Cc1ccccc1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 1179724 NANCDNLHDVBRRD-UHFFFAOYSA-N 403.532 5.019 0 50 HKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1Cl 1797512 DIMKALKGXHAVNZ-UHFFFAOYSA-N 404.893 6.645 0 50 HKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CCCC2 1903990 NWJKCANOTOGOCO-CSKARUKUSA-N 424.349 5.762 0 50 HKAA CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2 2540062 DTDSAWVUFPGDMX-UHFFFAOYSA-N 411.325 5.944 0 50 HKAA biogenic,in-vitro CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)[C@@H](C(=O)O)C1 2735711 VMAZEXAWOXKIRK-HOTGVXAUSA-N 404.919 5.158 0 50 HKAA Clc1ccc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)cc1 2789566 YRHIMLPNNWQBIC-UHFFFAOYSA-N 422.897 5.320 0 50 HKAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2868166 WWCOHGJKTPDOIA-QFIPXVFZSA-N 413.908 5.758 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc1 2978718 MYITVGVZIOLSPB-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA O=C(Nc1nc2ccc3ccccc3c2s1)c1ccc(C(=O)c2ccccc2)cc1 4031556 RRFPUVAPFVXBEI-UHFFFAOYSA-N 408.482 5.933 0 50 HKAA C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 4810991 LJEBMKZQALSRPT-QGZVFWFLSA-N 400.503 5.883 0 50 HKAA COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1ccc(C(C)(C)C)cc1 6184241 JASAPVDSVRWXRV-UHFFFAOYSA-N 417.527 5.001 0 50 HKAA Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c2c(-c3ccc4c(c3)OCO4)noc2n1 13641227 RNGYKYJBSBIYCQ-UHFFFAOYSA-N 415.449 5.303 0 50 HKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@@H]2NCc1cnc(N2CCCC2)s1 14976056 HLJOUVJJAHXXAP-FQEVSTJZSA-N 421.614 5.041 0 50 HKAA C[C@@H]1[C@@H](N2C(=O)c3ccccc3[C@H]2NC2CCCCCCCCCCC2)CCC[C@H]1C 245254041 YKSIZWWEVLYGSR-SEEQBUNISA-N 424.673 7.229 0 50 HKAA COC(=O)c1cc(CC(=O)N[C@@H](c2ccccc2)[C@H]2CCCc3ccccc32)cs1 2325860993 BNIBMEYQCXYJHB-URXFXBBRSA-N 419.546 5.055 0 50 HKAA Cc1ccc(-c2csc3ncnc(NCCc4ccc5c(c4)OCCO5)c23)cc1C 628570 UZDBPIWELNFAOF-UHFFFAOYSA-N 417.534 5.401 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCO5)c3)oc2c1 809541 FXWQVOMFWJFTGC-UHFFFAOYSA-N 406.825 5.438 0 50 HKAA COc1ccc2nc(S[C@H](C(=O)c3ccccc3)c3ccccc3)nc(C)c2c1 986410 WEEQPHOLZOBUNO-QHCPKHFHSA-N 400.503 5.663 0 50 HKAA aggregator CCC(=O)N(c1nc(-c2ccccc2)c(C)s1)c1ccccc1Br 1140586 OFOOYSXWTWHOHB-UHFFFAOYSA-N 401.329 5.956 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)c(C)c3)s2)cc1C 1259081 VQTGYLDWQAOJAK-UHFFFAOYSA-N 402.907 5.340 0 50 HKAA COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[C@H](C)C2 1940284 ZTRCOCGUBQBJGT-HNNXBMFYSA-N 405.519 5.579 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)c(C)c1 2734347 MNIZHGIMQVTVNK-UHFFFAOYSA-N 409.514 6.381 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 2869916 IKEHHYPDVJCGSG-UHFFFAOYSA-N 408.457 6.217 0 50 HKAA COc1ccccc1-c1nc(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)C)c(C)o1 12459770 SVMGRRXEUSVWBO-RUZDIDTESA-N 415.537 5.895 0 50 HKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(O)cc1)C2 55327770 HAUVEXGECZZMMZ-UHFFFAOYSA-N 417.530 5.677 0 50 HKAA O=C(/C=C/c1ccc(OC(F)F)cc1)O[C@@H](c1nc2ccccc2o1)C(F)(F)F 253416787 IPTLFAVEEYCHCQ-JCVNQNCUSA-N 413.298 5.289 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 257356166 GMBQZIIUCVWOCD-YYBFTGLVSA-N 416.646 5.794 0 50 HKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866300 GXLUZCRNJMIPSG-HKUYVRILSA-N 403.353 5.732 0 50 HKAA Cc1cc2cccc(C(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3[C@H]4CCC(C)C)c2o1 2356153742 SOIJXLFGLAHSSB-QTEQDKRBSA-N 418.537 5.140 0 50 HKAA O=S(=O)(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2cccnc12 630454 DKSKJESJQWHBTP-UHFFFAOYSA-N 417.515 5.312 0 50 HKAA Cc1ccc(Nc2nc(Nc3ccc(C)cc3)nc(Sc3nnc(C)s3)n2)cc1 708281 UPAIFSOYQYOELC-UHFFFAOYSA-N 421.555 5.287 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(OC(F)(F)F)cc1 718388 OEYIDZVNSLRRBG-UHFFFAOYSA-N 418.849 5.579 0 50 HKAA COc1ccc(NC(=O)[C@@H]2CCCN(CCCc3ccccc3)C2)cc1OCC(C)C 856868 JSXHJZHAZDOQRY-JOCHJYFZSA-N 424.585 5.013 0 50 HKAA COc1c(S(=O)(=O)NC(c2ccccc2)c2ccccc2)ccc(Cl)c1Cl 1115085 VXWZLEXVNDWFIS-UHFFFAOYSA-N 422.333 5.070 0 50 HKAA CCCc1sc(NC(=O)c2ccc(Br)cc2)nc1-c1ccc(F)cc1 1186466 HFBCLEQPQRNWRK-UHFFFAOYSA-N 419.319 5.917 0 50 HKAA COc1ccc([C@H]2C=C(Nc3ccc(C)cc3)C(=O)N2c2ccc(C)cc2)cc1OC 1199610 QQKWDFATPGIASE-HSZRJFAPSA-N 414.505 5.405 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)C(c3ccccc3)c3ccccc3)cc2)cc1 1911544 WHIKLDKQVZKYKF-UHFFFAOYSA-N 421.496 5.985 0 50 HKAA CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)c3ccc4ccccc4c3)c12 2811715 SJFVVQIYLUOAMG-UHFFFAOYSA-N 400.474 5.859 0 50 HKAA biogenic CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)cc1 2932204 OQRDFZORALGWIY-UHFFFAOYSA-N 424.591 6.389 0 50 HKAA Clc1ccc(CSc2nnc(-c3cccc(Br)c3)o2)c(Cl)c1 3005004 ZDQNEASOBPVMNT-UHFFFAOYSA-N 416.127 6.098 0 50 HKAA CSc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 3005295 FJKYQLMFVWNOHE-AREMUKBSSA-N 421.521 6.850 0 50 HKAA c1cc2cc(c1)CSCc1cccc(c1)-c1cccc(c1)-c1cccc(c1)CSC2 4566034 UOOFDIVFAXDPFE-UHFFFAOYSA-N 424.634 8.201 0 50 HKAA CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O 5158610 GJFHZVPRFLHEBR-KETROQBRSA-N 424.493 5.451 0 50 HKAA endogenous,in-man CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 6832804 FLGIVVFXBDKILZ-OAQYLSRUSA-N 413.924 5.223 0 50 HKAA CCOC(=O)C1(C[C@H]2CCCCO2)CCN(Cc2ccccc2-c2ccco2)CC1 12074909 LFLXIFDCGKCJMS-OAQYLSRUSA-N 411.542 5.051 0 50 HKAA O=C(Nc1ccc(F)c(F)c1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20616908 ACCBZCYQTBIAHH-UHFFFAOYSA-N 423.366 5.636 0 50 HKAA Cc1ccccc1-n1nnnc1[C@H](c1ccccc1)N(C)Cc1ccc2ccccc2c1 22077901 AQLJIUCQCTVIRF-SANMLTNESA-N 419.532 5.345 0 50 HKAA CCc1ccc([C@@H]2COCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 170633010 HBGZEXNYUITKLL-HNNXBMFYSA-N 421.337 5.093 0 50 HKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C 257357623 PBSOPSDEYNTFAZ-YACBLNFVSA-N 404.591 5.688 0 50 HKAA CO[C@H](C(=O)NC(C)(C)c1ccccc1C(C)C)c1ccccc1Br 2325828746 PZLSUWOAMGJKDE-IBGZPJMESA-N 404.348 5.312 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1C 990955 ZRQAQJIZACBTBL-UHFFFAOYSA-N 412.445 5.060 0 50 HKAA CCc1cccc(C)c1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2C)c1 1063570 ZQFAIWXVMXTVQS-UHFFFAOYSA-N 422.550 5.227 0 50 HKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)c2c1 1068367 JQNWPURDFLAMPZ-UHFFFAOYSA-N 421.456 5.272 0 50 HKAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1 1172695 RGDPSUOGBFYKEZ-UHFFFAOYSA-N 417.292 5.342 0 50 HKAA COc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1 1174580 PVMWJLWDRFNRPA-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA O=C(CSc1nnc(-c2sc3ccccc3c2Cl)o1)NC1CCCCC1 1299295 GITPFVZBIWKKNU-UHFFFAOYSA-N 407.948 5.146 0 50 HKAA COCc1cc(C)nc2sc3c(c12)N[C@@H](c1ccco1)n1c-3nc2ccccc21 1421461 ZUVCKNWDVWSABN-HXUWFJFHSA-N 402.479 5.333 0 50 HKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(F)c(Cl)c3)c2C)cc1 2739127 ZZVQWSPFVRLRSR-UHFFFAOYSA-N 420.871 6.264 0 50 HKAA Fc1ccc(CSCc2nnc(S)n2-c2ccccc2Cl)c(Cl)c1 6402777 AWVZXKOEKVYLMC-UHFFFAOYSA-N 400.331 5.435 0 50 HKAA Cc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1 9316327 SMOJILBPQPCRKO-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 13331263 KLVGAJDPXNKNNY-UHFFFAOYSA-N 407.276 5.638 0 50 HKAA O=c1cc(-c2ccccc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12 102731670 UOZPNLDGRRPWDX-UHFFFAOYSA-N 411.892 5.601 0 50 HKAA CCOc1ccc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)c2ccccc12 170615067 QLOGZFHLECHZAC-UHFFFAOYSA-N 413.882 5.208 0 50 HKAA C[C@H]1[C@@H]2[C@H]3OC[C@]1(COC(=O)Nc1ccccc1)[C@H](C)C[C@]2(C)Oc1ccccc13 229971928 UONFBIWUOHBYQS-QNOKBNDLSA-N 407.510 5.436 0 50 HKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C(=O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257349007 KTMRGGHFNOAMRH-RQJGOQIASA-N 402.663 6.792 0 50 HKAA O=C(NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cccc2ccccc12 1857799033 KTJPQXRQCXNTHN-QHCPKHFHSA-N 424.931 6.536 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)nc2c1 669804 JEQMNTBGFSBFTJ-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cccnc1 673387 IKDUWVYDXLOTFN-UHFFFAOYSA-N 402.475 5.392 0 50 HKAA CC1(C)CN=C(N(C(=O)Nc2ccccc2)c2ccc(OC(F)(F)F)cc2)S1 718748 DBPNKGRDTJRXMJ-UHFFFAOYSA-N 409.433 5.505 0 50 HKAA COc1ccc(C(=O)N2c3c(C)cccc3[C@H](Nc3ccccc3C)C[C@@H]2C)cc1 756239 ZGVYBIDDKCVOJF-YADARESESA-N 400.522 5.904 0 50 HKAA C[C@@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848739 PGNXVMPNUZRKNY-GFCCVEGCSA-N 422.838 5.083 0 50 HKAA Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2C)n1-c1ccccc1 869082 USPLDKUTJVMKMX-UHFFFAOYSA-N 414.534 5.282 0 50 HKAA Cc1ccc(-c2csc(NC(=O)C3c4ccccc4Oc4ccccc43)n2)c(C)c1 995150 HHGAXJPDBJPKJS-UHFFFAOYSA-N 412.514 6.303 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc2c3c(cccc13)CC2 5064097 DVXJNKOXPAYZJD-UHFFFAOYSA-N 404.579 5.358 0 50 HKAA C[C@@H](NC(=O)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)c1ccncc1 13641248 JRWQHJICSNRRTH-OAHLLOKOSA-N 410.433 5.036 0 50 HKAA O=c1[nH]c2ccccc2cc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 20780288 ILPWHOJWGPNOIA-SANMLTNESA-N 423.491 5.296 0 50 HKAA CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)[C@H](C(=O)c1ccc(F)cc1)c1ccccc1 21297688 SNPBHOICIJUUFB-PKTZIBPZSA-N 417.480 5.272 0 50 HKAA in-vitro CCC[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C)[C@@]1(O)CCC 229811184 FFNLFWCXKWZQKH-JDCJTOGASA-N 420.424 6.963 0 50 HKAA O=C(c1ccccc1)c1ccc(OCCOc2ccc(C(=O)c3ccccc3)cc2)cc1 1724605 KVVQXUIGQZPWLT-UHFFFAOYSA-N 422.480 5.606 0 50 HKAA O=C(/C=C/c1ccccc1Cl)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 1751011 OAHDHWNTZZJNHH-CMDGGOBGSA-N 422.859 6.058 0 50 HKAA CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)cc1 1807800 HHNSMKYVCUCEHN-HNNXBMFYSA-N 415.555 5.020 0 50 HKAA COc1cc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c(OC)cc1Cl 2861294 GERAHTCTQOXHJZ-UHFFFAOYSA-N 416.713 6.131 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 2982255 YWZJSFIONHOXPR-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2occc2C)C2CCCC2)CC1 12073917 WKMGPDATTGEYBW-UHFFFAOYSA-N 408.586 5.236 0 50 HKAA C[C@H](NCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)c1cnn(-c2ccccc2)c1 12299322 VUJMMHAXKIRLOG-FQEVSTJZSA-N 419.532 5.780 0 50 HKAA Cc1cccc(CN2CCC[C@@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c1 12460196 MBFNULUCGSJHGU-OAQYLSRUSA-N 401.510 5.033 0 50 HKAA COc1ccccc1[C@H]1CCCN1Cc1nc(-c2ccc(OC)c(C)c2OC)oc1C 15064178 RMTGDHYBXPQZBS-OAQYLSRUSA-N 422.525 5.321 0 50 HKAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1ccc(C)cc1)C2 55575548 NOETXIQMDZOJAB-UHFFFAOYSA-N 410.517 5.613 0 50 HKAA CCCCc1cc(Br)c(I)c(Br)c1 65356423 PDFBKMDPONGABY-UHFFFAOYSA-N 417.910 5.159 0 50 HKAA O=C(Nc1ccc(Br)cc1Br)N1CC[C@H]2CCCC[C@H]21 225633836 OGLNIGTXYXVAII-QMTHXVAHSA-N 402.130 5.008 0 50 HKAA CC(C)(C)OC(=O)N1CCC(c2ccc3ccn(C(=O)OC(C)(C)C)c3c2)CC1 498045266 GEDICEDPTYQVCV-UHFFFAOYSA-N 400.519 5.539 0 50 HKAA O=C1N(Cc2ccc(Cl)cc2Cl)c2ccccc2[C@]1(O)c1c[nH]c2ccccc12 1066035 XRIXWQUXAASILV-QHCPKHFHSA-N 423.299 5.257 0 50 HKAA O=C(c1ccccc1)[C@H](S[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 1764174 RJCISMJZIFOITC-VSGBNLITSA-N 422.549 6.968 0 50 HKAA C[C@@H](NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)c1ccccc1 2734294 OFDVXDBIAITIDT-OAHLLOKOSA-N 421.327 6.700 0 50 HKAA Cc1nn(Cc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)cc2)c(C)c1Cl 2807966 RNMXBZPFEWTZFQ-UHFFFAOYSA-N 422.945 5.138 0 50 HKAA CCc1cc(=O)oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)c(Cl)cc12 2994388 XPYSXEZWXQYGDQ-UHFFFAOYSA-N 418.876 5.938 0 50 HKAA CC(C)CCC(=O)C[C@@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 3775812 HIUPRQPBWVEQJJ-LJQANCHMSA-N 407.901 5.380 0 50 HKAA investigational CCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911255 FWNAAHHWSZMOHT-LJQANCHMSA-N 409.570 6.270 0 50 HKAA c1ccc(CCN2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 12040183 QINFITLQDWUPHO-RUZDIDTESA-N 420.560 5.628 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3C2CCCCC2)cc1 13616450 ZOEQWOBNKIDAQR-UNMCSNQZSA-N 401.337 6.443 0 50 HKAA O=C(Nc1cccnc1Cl)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20617706 ZFGMYXMEKOJSHW-UHFFFAOYSA-N 422.819 5.407 0 50 HKAA CC(C)[C@@H]1C(=O)Nc2cc(Cl)ccc2N1C(=O)[C@H](C)[C@@H](C)c1ccc(Cl)cc1 1875346905 OLZFBMJKVVJXPF-ARGWCVDVSA-N 419.352 5.743 0 50 HKAA c1ccc(COc2ccc3cc(-c4nc(-c5ccc6c(c5)OCC6)no4)[nH]c3c2)cc1 1875352126 UTZBCLNFHAWODG-UHFFFAOYSA-N 409.445 5.399 0 50 HKAA CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1Nc1ccc(NC(C)=O)cc1 951965 RIKIOUHOOSNULD-UHFFFAOYSA-N 418.280 5.420 0 50 HKAA CCOc1cc(C(=O)Nc2ccccc2-c2ccccc2)cc(OCC)c1OCC 1122348 VTKUCWMKLPGRCU-UHFFFAOYSA-N 405.494 5.802 0 50 HKAA COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)c2c1 1182838 OUJVBUCFBGIXCE-BKUYFWCQSA-N 405.475 5.094 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Br)o1 1207997 MGQGRQHKERHKPL-UHFFFAOYSA-N 413.227 5.111 0 50 HKAA O=C(Oc1ccc(OC(=O)c2ccccc2)c(C2CCCCC2)c1)c1ccccc1 1838012 KDBYUAGJTCKIBI-UHFFFAOYSA-N 400.474 6.173 0 50 HKAA CN(C)P(=O)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)N(C)C 2039568 RBBJXBKKZWSEHR-UHFFFAOYSA-N 400.457 5.564 0 50 HKAA CCCCc1cc(=O)oc2cc(OCc3ccc(C(=O)OC)cc3)c(Cl)cc12 2905860 FPWBQRUHHTYWIE-UHFFFAOYSA-N 400.858 5.155 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4)cc3)sc2c1 2972806 BJTUQXWQUZEAII-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccc(F)cc1 4998078 MAPCUOBUGPBRBB-UHFFFAOYSA-N 400.881 5.142 0 50 HKAA Cc1ccc(C)c(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 9044039 ZUQWSNSRVPCSHF-UHFFFAOYSA-N 423.325 5.685 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)[C@@H]4C[C@@H]5C=C[C@H]4C5)CC3)cc2)c1 11812868 VETSQAYEQIBFGD-HFRGRHLUSA-N 414.549 5.051 0 50 HKAA C[C@@H](NCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O)c1ccco1 11911334 AMUAWRHLPFWEKM-QGZVFWFLSA-N 422.912 5.178 0 50 HKAA COc1ccc(-c2nc(CN3CCC[C@H]3c3ccc(F)cc3)c(C)o2)c(OC)c1C 12713462 LAGATMVNGJDIHP-NRFANRHFSA-N 410.489 5.452 0 50 HKAA CC(=O)c1cccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c1 13519770 WAKZSBGOYYJGCH-UHFFFAOYSA-N 400.507 5.096 0 50 HKAA Fc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1 13637201 XQRAEIQJSGHFRC-RUZDIDTESA-N 423.495 5.035 0 50 HKAA CCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc2c1CC[C@H](C)C2 14054716 OSGVXSVJXCEETK-ZDUSSCGKSA-N 404.004 6.097 0 50 HKAA Fc1ccccc1CCNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3 14998168 CGQWBPBWTODMHC-UHFFFAOYSA-N 406.482 5.163 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)s1 20603917 UAUDOSYTTODXLU-UHFFFAOYSA-N 403.885 6.416 0 50 HKAA Brc1cccc(Oc2ccc(Br)cc2Br)c1 139919736 AURKEOPYVUYTLO-UHFFFAOYSA-N 406.899 5.766 0 50 HKAA Cc1cc(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)c(C)cc1Br 1875302849 JVOVYJOFGSYIJS-UHFFFAOYSA-N 403.725 5.104 0 50 HKAA CC(C)CN1C(=S)SC(C)(C)[C@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 850736 ZSXOXIODKXEIMJ-CYBMUJFWSA-N 422.403 5.311 0 50 HKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 865315 DMDSCTDBRKLCFS-IEBWSBKVSA-N 414.431 5.358 0 50 HKAA COc1ccc(N[C@@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccc(OC)cc32)cc1 985684 IAVRDEASBJAPMB-UZUQRXQVSA-N 402.494 5.296 0 50 HKAA O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc(-c2cccc3ccccc23)cs1 994818 KVRBGJUFBNQXJF-PKNBQFBNSA-N 400.459 5.344 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC 1073518 MLTGNIQPWUYXJI-INIZCTEOSA-N 416.477 5.311 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Cl)c(Cl)c2)cc1 1129260 BCCVPFCODDCDPC-UHFFFAOYSA-N 421.349 5.715 0 50 HKAA Cc1cc(I)ccc1NC(=O)c1cccc(Cl)c1Cl 1154587 SCGYGSYSJGTFNW-UHFFFAOYSA-N 406.050 5.159 0 50 HKAA CC(=O)c1ccc(NC(=O)c2ccc(COc3c(F)c(F)cc(F)c3F)cc2)cc1 2784171 NDWCBOYBESJTPE-UHFFFAOYSA-N 417.358 5.277 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 4833243 GMEUALNHTIEXSF-UHFFFAOYSA-N 411.255 5.665 0 50 HKAA COC(=O)c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 4844680 ABUIAQALTUZABY-UHFFFAOYSA-N 401.491 5.013 0 50 HKAA Cc1ccc([C@H](CC(=O)Nc2ccc(F)c(Cl)c2)N2Cc3ccccc3C2=O)cc1 8592706 FCVXSLYUINJXAH-QFIPXVFZSA-N 422.887 5.513 0 50 HKAA CC(C)N(C[C@H](COc1ccccc1)OC(=O)Cc1cccc2ccccc12)C(C)C 96027895 QQNMVSNIBAPUGD-RUZDIDTESA-N 419.565 5.492 0 50 HKAA O=C(NCc1ccncc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 226833078 JSCCSZCZIMJDCI-WQLLKYAWSA-N 409.533 5.308 0 50 HKAA O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253413292 UJPHUJRFILBBFP-INIZCTEOSA-N 418.832 5.260 0 50 HKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(C)C[C@@H](O)CCC4=C3CC[C@]12C 253497686 FELLPOABMUOGQB-WEKDTKLYSA-N 402.663 6.504 0 50 HKAA Cc1noc(C)c1[C@H](C)c1nc(-c2cccc(N(C)C)n2)nn1C1CCC(C)(C)CC1 1875347647 AVPNAWFETSRYTM-HNNXBMFYSA-N 422.577 5.304 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1 669695 JEGDMVFUBANLIE-UHFFFAOYSA-N 413.304 5.356 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2C)nc2ccccc12 995697 RGGQKVSUCRGCMT-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA O=C(COC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(Cl)cc1Cl 1173582 UODMCHFTISEGTM-UHFFFAOYSA-N 413.256 5.657 0 50 HKAA O=C(Nc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1Cl)c1ccccc1 1210599 YVMUPCQKLHULQV-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2 2094723 HOLUJCAGBVABAF-JOCHJYFZSA-N 420.538 5.183 0 50 HKAA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2C(=O)OC)cc1 2763818 UVOSSWOBSDIMKK-WOJBJXKFSA-N 419.546 5.815 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl 2930381 AMZKKJOVDKUZMO-UHFFFAOYSA-N 422.937 6.576 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2cccc(Cl)c2Cl)CC(=O)N1 4913281 PLBUGTJRECJVAW-INIZCTEOSA-N 410.341 5.527 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccccc1-c1nc2ccccc2s1 12381194 FLBVHTGZUXMDRF-UHFFFAOYSA-N 422.937 6.413 0 50 HKAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N1CCC(c2nc3ccccc3s2)CC1 14260905 HABMTHDZOVQICC-UHFFFAOYSA-N 423.925 5.625 0 50 HKAA O=C(Nc1ccc2nsnc2c1Br)c1sc2ccccc2c1Cl 16525297 WTQMMPLXPWJSRT-UHFFFAOYSA-N 424.732 5.574 0 50 HKAA CCC(C)(C)c1ccc(OC(=O)c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 18155755 PYAGZUSDCHKRLO-VXKWHMMOSA-N 417.505 5.049 0 50 HKAA Clc1nc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c2ccccc2n1 222924672 XCNYSGLGEPGIPV-UHFFFAOYSA-N 405.888 7.047 0 50 HKAA CC(C)(C)O[C@H]1CCCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 1875343000 CCRFJEGKEKWDNB-QFIPXVFZSA-N 417.553 5.018 0 50 HKAA Cc1cnn(Cc2nc(-c3ccc(Br)c(C)c3)nn2C2CCCCC2)c1 1875348060 HIVPCAZLIYSZBS-UHFFFAOYSA-N 414.351 5.074 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cc(C)ccc3C)c3ccccc23)cc1 1175799 XOAYIIBYGQKZPR-UHFFFAOYSA-N 424.548 6.139 0 50 HKAA CCOC(=O)c1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1 1178970 ZEBKTHDESGDRCM-UHFFFAOYSA-N 418.562 5.372 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3Br)s2)cc1C 1259646 DDSWVXSXICVAQV-UHFFFAOYSA-N 403.305 5.228 0 50 HKAA Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)c1 2883698 KFVONRPJDANCCN-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA COC(=O)CCc1ccc(CCCCCCc2ccc(CCC(=O)OC)cc2)cc1 4557317 JOAMXLABOZNGGR-UHFFFAOYSA-N 410.554 5.243 0 50 HKAA O=C1[C@@H](c2ccccc2)[C@H](c2cccs2)N[C@@H](c2cccs2)[C@H]1c1ccccc1 13799788 UCZYTGZNLXWZAW-KIHHCIJBSA-N 415.583 6.332 0 50 HKAA O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc21)Nc1cccc(C(F)(F)F)c1 14135670 NGHRBBGLZZFATH-UHFFFAOYSA-N 422.406 5.530 0 50 HKAA COc1ccc(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)c2ccccc12 14991190 OTCTWRMUXSTWCO-UHFFFAOYSA-N 417.530 5.677 0 50 HKAA N=c1oc2ccc(Cl)cc2cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 17082119 HHLRUUPFPXWKDS-UHFFFAOYSA-N 401.171 5.490 0 50 HKAA FC(F)(F)c1cc(-c2ccc(I)cc2)cc(C(F)(F)F)c1 71647668 XTJJSOHOYCCQGJ-UHFFFAOYSA-N 416.102 5.996 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=C\c1ccc(Cl)cc1)[C@@H]2O 245253768 OOABHJLKLZEWKP-UTSZRGJHSA-N 408.969 6.259 0 50 HKAA CC1(C)[C@H](c2cccc(C(F)(F)F)c2)CCN1C(=O)c1cc(O)nc2c1CCCC2 1471234855 MEGZSTXPVZMYHT-SFHVURJKSA-N 418.459 5.093 0 50 HKAA COC[C@@H](c1ccccn1)N(C)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 1506397887 FNPSUVHNAWSLJW-SFHVURJKSA-N 407.461 5.043 0 50 HKAA C[C@@](CC(=O)Nc1cc(Cl)cc(Cl)c1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875324173 KOWLBNBCMXWEKL-KRWDZBQOSA-N 421.107 5.671 0 50 HKAA C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccc(Oc2ccccc2)cc1 1875343752 SZBMASIXGGCDRI-QGZVFWFLSA-N 406.913 6.432 0 50 HKAA CC(C)(C)c1ccc(-c2nn3c(N)c(-c4ccccc4)cnc3c2Br)cc1 2325809652 UOAIDXMVSJSFAT-UHFFFAOYSA-N 421.342 5.706 0 50 HKAA CCCOc1ccc2c(c1)C[C@@H](C)N(C(=O)c1ccc(-c3csnn3)cc1)[C@@H]2C 2325862370 RISJFXJQKBZZGT-HZPDHXFCSA-N 407.539 5.142 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Oc3ccc(Br)cc3)cc12 668195 JLWWHUDFZNRTMI-UHFFFAOYSA-N 413.296 5.377 0 50 HKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 692483 DRVQYMCSYOJXET-INIZCTEOSA-N 417.465 5.528 0 50 HKAA O=C(Nc1ncc(Cc2cccc3ccccc23)s1)c1ccccc1Br 957856 SKKBHFKOBFRCTC-UHFFFAOYSA-N 423.335 5.902 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(NC(=O)Cc2ccccc2)cc1 1070888 ANWXOKAWFBVIHM-UHFFFAOYSA-N 410.926 5.252 0 50 HKAA CCOc1ccc2nc(S[C@@H](CC)C(=O)N[C@@H](C)c3ccccc3)sc2c1 1115675 QHVOYGFZBILMTF-KSSFIOAISA-N 400.569 5.443 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)c(C)c4)ccc3o2)cc1 1180334 PPVRXLGJVJFOCI-UHFFFAOYSA-N 422.868 5.483 0 50 HKAA CCN(CC)C(=S)Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 1218039 WOOHJKMIMPKYPF-UHFFFAOYSA-N 410.572 5.078 0 50 HKAA COc1ccc2c(c1)NC(C)(C)c1sn(-c3cccc4ccccc34)c(=S)c1-2 2588728 QDQXWHYTGXXLJN-UHFFFAOYSA-N 404.560 6.758 0 50 HKAA CC(C)(C)c1cc(/C=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1 8384030 COYBCPIRNMSVNL-BUHFOSPRSA-N 404.682 9.047 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccncc2)CC1 12320694 JTPDVJJWTODFTH-UHFFFAOYSA-N 405.929 5.253 0 50 HKAA Cc1onc(C(=O)Nc2cc(F)ccc2F)c1COc1cccc(C(F)(F)F)c1 13640918 FCCFPBLUNKPIJD-UHFFFAOYSA-N 412.314 5.111 0 50 HKAA CC[C@@H](NC(=O)c1cc(-c2cccs2)nc2onc(C)c12)c1ccc(C(C)C)cc1 13642081 CUXQJUSEXPVESG-LJQANCHMSA-N 419.550 6.264 0 50 HKAA Cc1cc/c(=N\C(=O)c2ccc3ccccc3c2)n(C(=O)c2ccc3ccccc3c2)c1 20356911 OAGIIYMWOZPGLK-PBBVDAKRSA-N 416.480 5.533 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)s1 20604843 PNZLWRLLPCTMEJ-UHFFFAOYSA-N 421.875 6.497 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4C[C@H]4c4cccc(F)c4)c3)n2)s1 1775978120 ZTRIUSAEKOADPH-RBUKOAKNSA-N 419.481 5.655 0 50 HKAA O=C(c1cc(O)c2ccoc2c1)N1CCCC[C@@H]1Cc1cccc(Br)c1 1875362741 QSVNXXNZOUPEIA-QGZVFWFLSA-N 414.299 5.138 0 50 HKAA Cc1ccc(N2CCC[C@@]3(CCCN3Cc3ccc(CC(F)(F)F)cc3)C2=O)cc1 2100537927 XYAMNTQASBDJOY-QHCPKHFHSA-N 416.487 5.261 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1noc(-c2ccc(F)cc2)n1 2325852384 CMXVWEMOSYZOLE-UHFFFAOYSA-N 402.381 5.061 0 50 HKAA O=C(c1cc(-c2ccc3ccccc3c2)[nH]n1)N1CCC(c2c[nH]c3ncccc23)CC1 2325879124 IUWLXHLQOYNBSX-UHFFFAOYSA-N 421.504 5.126 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC 1073947 VTZLFXDMRKITBP-OAHLLOKOSA-N 418.518 5.472 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(-c2ccc(Br)cc2)o1 1185662 FDCFEAPKIKWNQA-UHFFFAOYSA-N 411.082 6.268 0 50 HKAA COc1ccc(-c2csc(NC(=O)C3CCCCC3)c2C(=O)OC(C)C)cc1 2101512 IDESWZNXTSGZQN-UHFFFAOYSA-N 401.528 5.508 0 50 HKAA COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)sc2c1CC[C@@H](C(C)(C)C)C2 2777241 NTAXMXXAWKYCMK-LLVKDONJSA-N 423.937 5.731 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 2928383 KFMXOTLFOXICHK-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA c1ccc(C(c2ccccc2)c2nnc(C(c3ccccc3)c3ccccc3)o2)cc1 4016277 IEIUISFCEJYSOW-UHFFFAOYSA-N 402.497 6.430 0 50 HKAA FC(F)(F)c1ccccc1[C@H]1CC(c2cccs2)=NN1c1cccc(Cl)c1 4031209 HRUQSFJSFXCZNI-GOSISDBHSA-N 406.860 6.776 0 50 HKAA CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(Cl)c(Cl)c1 4626056 MHGICULOBFFURH-GOSISDBHSA-N 402.281 5.195 0 50 HKAA Cc1ccccc1CSc1nc2sc(C)c(C)c2c(=O)n1Cc1ccccn1 6401731 TZGGRWODLNRQCS-UHFFFAOYSA-N 407.564 5.119 0 50 HKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccccc1F 6758421 LYUKAEKDXSXZHW-FMIVXFBMSA-N 413.445 5.522 0 50 HKAA O=C(/C=C/c1cccs1)N1CCC(n2c(CC3CCCC3)nc3cccnc32)CC1 11913616 XRYJTOJZSMGZBU-MDZDMXLPSA-N 420.582 5.102 0 50 HKAA O=C(c1ccccc1)[C@@H](C[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccccc1 15770168 KPOYPXGVRAXXPN-MKPDMIMOSA-N 404.509 6.710 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)cc2)cc1O 19300514 ZNWWGKGAADGEIM-VWLOTQADSA-N 402.469 5.169 0 50 HKAA Cc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=S)NCc2ccccc2)cc1 242284630 YIJCKDYRWWRNJJ-HSZRJFAPSA-N 403.526 5.360 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CCCC[C@@H]3C[C@@H](O)[C@@]12O 257349560 OXXQSPWNBIFGEP-QVCFGDLGSA-N 404.679 6.584 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@H]1c1c(-c2ccc(Cl)cc2Cl)n(C)c2ccccc12 334163079 KZOUUHXRIDQGLZ-VLIAUNLRSA-N 415.364 6.614 0 50 HKAA CCCN(Cc1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306245 YGNYANKCZXHMKE-TZIWHRDSSA-N 422.466 6.102 0 50 HKAA COc1ccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)co2)cc1 2325851525 BGQQGUBEHSXVFQ-UHFFFAOYSA-N 413.429 5.536 0 50 HKAA O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccccc1 624188 SLZJGKHZBRWFON-UHFFFAOYSA-N 420.925 5.319 0 50 HKAA O=c1c2ccccc2nc(CSc2ccccn2)n1-c1cccc(C(F)(F)F)c1 645848 DEDZIKKOLOYXIE-UHFFFAOYSA-N 413.424 5.092 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(Br)cc1 865359 LXPLERNVPHRTBI-UHFFFAOYSA-N 411.230 5.649 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(NC(=O)C(F)(F)F)cc3)cc2)cc1 1227840 SMKXCYRGRJBOMI-UHFFFAOYSA-N 414.383 5.540 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccc(Br)cc2)no1 1509650 RLZFYESPJLLHGM-UHFFFAOYSA-N 416.662 5.783 0 50 HKAA Brc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1 1861855 KXFPYYJGYVYXIB-UHFFFAOYSA-N 406.189 6.730 0 50 HKAA in-vitro Cc1ccc(N2CCN(c3nc(-c4ccccc4)c4cc(C)ccc4n3)CC2)c(C)c1 2059609 RDJVUJSMDSMTAQ-UHFFFAOYSA-N 408.549 5.549 0 50 HKAA CCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 2062838 ZTRJBLMDMHAVMM-UHFFFAOYSA-N 401.462 5.378 0 50 HKAA CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc(C)c1 2840871 CUWBVNYHRUFMQQ-UHFFFAOYSA-N 416.344 5.011 0 50 HKAA O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccc(-c2ccccc2)cc1 2886064 UPODKVBPLIWMPT-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 4776083 KYJDYFQNLGLHGQ-UHFFFAOYSA-N 403.385 5.174 0 50 HKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)c1 9300576 SJHINTLKWGWBPS-UHFFFAOYSA-N 410.543 5.810 0 50 HKAA COC(=O)c1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 12196410 CAIUBUCRIYIULJ-NQIIRXRSSA-N 424.909 5.430 0 50 HKAA COC(=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@H](OC)[C@@]21C 137132267 HZEWRXKYFZWKIP-VAYUFCLWSA-N 420.634 5.220 0 50 HKAA CCOC(=O)c1ccc(-c2ccc([C@@H]3O[C@@H]4CCCC[C@H]4c4sccc43)o2)cc1 245225989 CRUCRXHYCUGCRX-NQSCKRDGSA-N 408.519 6.331 0 50 HKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1 245226483 ZGCLRGHZIOQNLH-FOZARLDVSA-N 413.517 5.334 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C 257356327 HKHHYUSFWJROEJ-POBUXQGNSA-N 404.679 6.584 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccc(F)c(F)c3)C2=C1O 409413869 LMQGOVRWYHWYLB-OAQYLSRUSA-N 421.447 5.350 0 50 HKAA COc1cccc(OC)c1-c1cccc2c1P(C(C)(C)C)[C@H](Cc1ccccc1)O2 1772769095 RVXDJSOXKFKIKD-ZCQJSQKNSA-N 420.489 6.238 0 50 HKAA CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1 646663 CHQAEQAGSOGRGT-UHFFFAOYSA-N 422.569 5.577 0 50 HKAA O=C1N[C@@H](c2ccc(Cl)cc2Cl)Nc2c1sc(=S)n2-c1ccccc1 759204 SYXZVXMLKBIFQN-AWEZNQCLSA-N 408.335 5.429 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(Cl)cc1Cl 865355 RURHZDYKJZOHOS-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cc3ccccc3o2)c1 1004488 QYHYDTBGOZMNLY-UHFFFAOYSA-N 402.903 5.216 0 50 HKAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1Cl 1179833 PEAGYCWZUSWLPJ-CBGCIVQGSA-N 413.904 5.435 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCC2 1215088 IWUNRDXJCVJDOU-UHFFFAOYSA-N 424.497 5.279 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)COc1ccccc1C 1220025 BTWHOGMYDGPJRR-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA CCc1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)cc1 1911863 VTBAXZFXWPRUGD-UHFFFAOYSA-N 405.548 5.652 0 50 HKAA C[C@@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]1C2(c1ccccc1)c1ccccc1 2177530 MXYPUSAIYVJWLF-REWPJTCUSA-N 422.311 5.489 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 2867709 DXMBDDZMVBTORJ-QGZVFWFLSA-N 412.489 5.410 0 50 HKAA Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc(Cl)cc2Cl)c1C(N)=O 4195939 RYPSOQJPKVGQND-UHFFFAOYSA-N 419.333 5.305 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2ccccc2C(F)(F)F)CC(=O)N1 4916715 HEIHDXPRKBFQQQ-QGZVFWFLSA-N 409.448 5.239 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc(C)c1Cl 5129030 AIFYQAQTKAPHGK-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc2ccccc2c1 5740485 UHEVKCOIODIYNJ-UHFFFAOYSA-N 409.445 5.369 0 50 HKAA COc1ccc(-n2ncc([C@H](C)NCc3nc(-c4cccs4)oc3C)c2C)cc1 12431101 KPOBBBZATAAVSD-AWEZNQCLSA-N 408.527 5.065 0 50 HKAA Brc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 13598717 MDNLCJQJOKTISX-UNMCSNQZSA-N 405.295 5.691 0 50 HKAA Cc1ccc2[nH]cc(CCNC(=O)c3sc4cc(Cl)ccc4c3Cl)c2c1 13961367 OJSJNUHFURLUKN-UHFFFAOYSA-N 403.334 5.970 0 50 HKAA C=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CCC2=O)CC[C@H]1C)C1(CC)SCCS1 43762234 LFUFKPBVQLLBQR-OJWCNPDFSA-N 408.673 6.266 0 50 HKAA O=C(c1ccc2cc[nH]c2c1)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1 71751024 QZCMYCGBGKSAEB-INIZCTEOSA-N 400.444 5.672 0 50 HKAA CC1(C)[C@H](C(F)(F)F)CCN1C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1 225550518 ZXAIQFBXTOVDED-CQSZACIVSA-N 419.419 5.207 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Br)c2)cc1 245241606 KQOSQBNXTUJCOI-GMAHTHKFSA-N 419.322 6.000 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)s2)nc1-c1ccccc1 1875363325 CHEDCCKBRIIVOZ-UHFFFAOYSA-N 400.425 6.679 0 50 HKAA CCCN(C(=O)Cc1ccc2nc(O)[nH]c2c1)[C@H](C)c1ccc(Cl)c(Cl)c1 2325745754 GQLKYCAEPKZKKB-GFCCVEGCSA-N 406.313 5.118 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1C 724697 UZVHAUVYYHHSIT-UHFFFAOYSA-N 407.520 5.300 0 50 HKAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1C 821062 TXFCHUXEUXWRDD-GOSISDBHSA-N 411.329 5.230 0 50 HKAA Cc1cc(OCC(=O)Nc2ccccc2C(F)(F)F)c(C)cc1Br 1064701 SYOYXFRPJLGHNK-UHFFFAOYSA-N 402.210 5.102 0 50 HKAA Cc1nn(C(=O)c2ccc(Br)cc2)c(C)c1Sc1ccc(Cl)cc1 1465099 JNYWGSJFPCFVHN-UHFFFAOYSA-N 421.747 5.756 0 50 HKAA COc1cc(OC)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1Cl 2867768 HGKMIFIDRJNQAU-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA COc1ccc2c(Cl)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2c1Cl 3004473 KKOWNRKMKWLVAU-UHFFFAOYSA-N 420.239 6.488 0 50 HKAA COCc1cc(C)nc2sc3c(c12)N[C@H](c1cccs1)n1c-3nc2ccccc21 12445665 UFSOJIXHEBDULO-FQEVSTJZSA-N 418.547 5.802 0 50 HKAA O=C(Nc1ccc(I)cc1F)c1ccc(-c2ccccc2)cc1 12855405 GSAPYNNWFNEZCI-UHFFFAOYSA-N 417.221 5.350 0 50 HKAA Cc1ccc2c(c1)-c1nc(-c3ccc4c(c3)NC(=O)CO4)cc(-c3ccccc3)c1CO2 13828430 ZMQWIUDQFHSCOX-UHFFFAOYSA-N 420.468 5.614 0 50 HKAA O=C(NCc1nc(NCc2ccc(F)cc2)c2ccc(Cl)cc2n1)[C@H]1CC=CCC1 14879512 AALXAYFYFIZEIO-INIZCTEOSA-N 424.907 5.007 0 50 HKAA O=C(CCSc1ccc(Cl)cc1)Nc1ccccc1C(=O)NCc1ccccc1 16214198 NGPAXELSHIWGCQ-UHFFFAOYSA-N 424.953 5.391 0 50 HKAA CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1 17089735 XSPRWYPFSONVRY-UHFFFAOYSA-N 413.974 6.232 0 50 HKAA Cc1nc(CCNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)sc1C 23128780 CDLCWHGLAFLMKY-UHFFFAOYSA-N 418.566 5.285 0 50 HKAA O=C1OCCCCCCCCCCCCCCCCCCOC(=O)C23CC1(C2)C3 43198592 PCJNIGFCLJUQCD-UHFFFAOYSA-N 406.607 6.498 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@@H]3c3ccccc3)n2)cc1 1857799125 ORVXPKZFHJOCJF-RTWAWAEBSA-N 411.461 5.154 0 50 HKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)C1=CSCS1 2325825634 XQZZGLXPLGVMJQ-SFHVURJKSA-N 424.374 5.413 0 50 HKAA COc1ccc(Cc2cnc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)s2)cc1 848339 WOOZMTJADVZLTO-WEVVVXLNSA-N 419.333 5.701 0 50 HKAA CCCCOC(=O)[C@@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 1770239 LDIUYKNGVHUOCQ-CQSZACIVSA-N 400.858 5.224 0 50 HKAA CCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 2953242 SAHOFVOCEVIEBI-UHFFFAOYSA-N 408.885 5.633 0 50 HKAA CCOCCOc1cccc(C(=O)N[C@H](c2ccccc2)c2cc(C)ccc2C)c1 4821103 MBYSXKGFHRNQKI-RUZDIDTESA-N 403.522 5.238 0 50 HKAA CCC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN12 5591521 GPOHDEGIIXLODR-HKUYNNGSSA-N 405.723 5.772 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@H]2c2nc3ccccc3s2)c(C)o1 12470358 IHFKXAWBYDGFOC-IBGZPJMESA-N 405.523 5.605 0 50 HKAA CSc1cccc(NC(=O)N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 13320029 CVMGUUJZVUHVJC-UHFFFAOYSA-N 410.370 5.065 0 50 HKAA CCCCc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 13331508 VDFIDJOREOMQJO-UHFFFAOYSA-N 410.949 6.188 0 50 HKAA COC[C@@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 13593391 LRMNRVWEHOCALO-OAQYLSRUSA-N 415.537 5.203 0 50 HKAA Cc1ccc2nc(NC(=O)c3cc(-c4cccs4)nc4onc(C)c34)sc2c1 13641969 XQJDNLFUIPXXRA-UHFFFAOYSA-N 406.492 5.430 0 50 HKAA C[C@H](CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1)c1ccccc1 23128510 FEIRWQIDRZYOKE-QGZVFWFLSA-N 416.546 5.667 0 50 HKAA COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC 25782485 SSMWYTFDDFMCPJ-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)c(OC)c2)cc1 245309985 GPGFCWKFTBXKQU-NVQXNPDNSA-N 414.505 5.509 0 50 HKAA O=C(Nc1cccnc1SC[C@@H]1CCCN2CCCC[C@H]12)c1ccc(Cl)cc1 253410888 NXHAKVGXQVEYOV-FXAWDEMLSA-N 415.990 5.344 0 50 HKAA biogenic O=C1C[C@@H](c2ccnc3ccccc23)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586863 YZQNVUIBJBOGBH-NRFANRHFSA-N 403.485 5.712 0 50 HKAA biogenic Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1 622444 KIXHQAIYPSJNIV-UHFFFAOYSA-N 401.890 5.155 0 50 HKAA COc1cc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc(OC)c1 668743 ZVSHSGKFNGTNII-UHFFFAOYSA-N 422.264 5.435 0 50 HKAA Cc1c(Cc2ccccc2)sc(NC(=O)c2ccc(C(C)(C)C)cc2)c1C(N)=O 674616 WIWMVMQMURGUHD-UHFFFAOYSA-N 406.551 5.296 0 50 HKAA CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2 1127426 CRDBPHZCALAKKF-AREMUKBSSA-N 417.505 5.171 0 50 HKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(Br)cc1 1154244 IRSPFPPSLKOIAF-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(Br)cc1 1216430 GKPSVOYTPQABQQ-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA CCOC(=O)c1ccccc1-c1csc(NC(=O)c2cccc(C(F)(F)F)c2)n1 1389439 YYGZMFBVBAZFFZ-UHFFFAOYSA-N 420.412 5.258 0 50 HKAA CCCOc1ccc(-c2csc(NC(=O)COc3cccc(Cl)c3)n2)cc1 1916365 XEMWMOILYUGQPM-UHFFFAOYSA-N 402.903 5.270 0 50 HKAA Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2)cccc1-c1nc2ccccc2s1 2986708 OHKHJIRUHMXJDW-SDNWHVSQSA-N 404.922 6.577 0 50 HKAA O=C(CSCCOC(=O)c1cc2ccccc2o1)Nc1cccc2ccccc12 4189024 VQRSXNRXCMVYQM-UHFFFAOYSA-N 405.475 5.115 0 50 HKAA CC[C@@H]1CCc2sc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)cc2C1 6489369 XHGUTNVJHMNPLR-MRXNPFEDSA-N 411.546 5.516 0 50 HKAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 12315741 TVHJGZGKNQDXNP-HXUWFJFHSA-N 410.880 5.656 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2F)cc1 19782346 ZXAOELJTOKHATB-UHFFFAOYSA-N 407.485 5.198 0 50 HKAA Cc1ccccc1N1CCC(N2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)CC1 39515273 QBDXBWYVKHVUEM-NRFANRHFSA-N 423.576 5.234 0 50 HKAA O[C@]1(c2ccccc2)CCCN(CCCOc2ccccc2)[C@H]1Cc1ccccc1 96027090 WCRLWBVDNJNKFA-SVBPBHIXSA-N 401.550 5.050 0 50 HKAA CN1[C@H]2CC[C@H]1CC(N(CCc1ccccc1)C(=O)c1ccc(-c3ccccc3)cc1)C2 100932574 BFLBFVLHPMIIAT-SVBPBHIXSA-N 424.588 5.664 0 50 HKAA CC(C)(CNC(=O)c1ccc(F)c(C(F)(F)F)c1)c1coc(-c2ccccc2)n1 1875315746 GHZOCWHPIMYCTM-UHFFFAOYSA-N 406.379 5.207 0 50 HKAA CC(C)C[C@@H](C(=O)N1CCCCC[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 2325817802 XRDAODDWLMWKLZ-PKTZIBPZSA-N 418.408 7.267 0 50 HKAA Cc1c(-c2ccc(OC(C)C)cc2)nc2ccc(Br)cc2c1C(=O)O 651969 ZCOJCACYONAOHV-UHFFFAOYSA-N 400.272 5.458 0 50 HKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(NC(=O)c2ccco2)cc1 1177229 WVABJJYXXGOLGX-UHFFFAOYSA-N 418.493 5.597 0 50 HKAA COc1cc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(OC)cc1Cl 1773539 MRSNBGMUZNSYKK-UHFFFAOYSA-N 405.922 5.452 0 50 HKAA Nc1ccc(-c2sc(-c3ccc(N)cc3)c(-c3ccccc3)c2-c2ccccc2)cc1 2027882 RQXOOKSFELPROF-UHFFFAOYSA-N 418.565 7.581 0 50 HKAA Cc1cc(Br)c(OC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 2167892 NWTNVZKIEVRNHO-UHFFFAOYSA-N 423.521 6.637 0 50 HKAA O=C(CCCCCCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 2461615 SRQAPCGNIOOHLB-UHFFFAOYSA-N 424.544 6.911 0 50 HKAA CCCCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2577094 KWOYBZPRJUQMJF-UHFFFAOYSA-N 418.718 6.275 0 50 HKAA Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2ccc(SC(F)F)cc2)n1 2699687 AOJUICXHJCOXTJ-UHFFFAOYSA-N 417.506 5.498 0 50 HKAA COc1ccccc1C(=O)Nc1c(C)nn(Cc2ccc(Cl)c(Cl)c2)c1C 2767498 QXPFSZKUHLCLHT-UHFFFAOYSA-N 404.297 5.116 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1 2904103 CABMSFDIKFYYDR-UHFFFAOYSA-N 406.507 5.140 0 50 HKAA COc1cccc(-n2c(/C=C/c3cn(C)c4ccccc34)nc3ccccc3c2=O)c1 4785270 IPDFZYZZKKWJCT-CCEZHUSRSA-N 407.473 5.056 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cccc(Cl)c3n2)cc1 6283979 SNWFJMUPQOVVFH-UHFFFAOYSA-N 401.897 5.443 0 50 HKAA COc1ccccc1[C@H]1CCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1 12456087 ULTMQTPVUFPBGP-JOCHJYFZSA-N 412.489 5.405 0 50 HKAA CSc1ccc2cc(CNCCn3nc(C)cc3C)c(-c3cccs3)nc2c1 15008690 MUDQDKCLGPWZNP-UHFFFAOYSA-N 408.596 5.288 0 50 HKAA Fc1ccccc1-n1ncc2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20605351 XWQYYNHISDSGSS-UHFFFAOYSA-N 423.316 5.847 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(Cl)cc1)[C@@H]2O 118916423 FDGCFEWJEHAVJT-VFAPJLIGSA-N 413.001 6.018 0 50 HKAA Cc1ccc(C2=N/C(=C/c3ccc(OC(=O)c4ccc(Cl)cc4)cc3)C(=O)O2)cc1 205621198 XSQQFPZTDIFIQM-KGENOOAVSA-N 417.848 5.212 0 50 HKAA C[C@@H]1C[C@H](OC(=O)Nc2cccc(C(F)(F)F)c2)[C@@H]2C=C(Cl)C=C[C@H]2S1 252428062 PCCPROCGFPNVMC-GCUJQHFUSA-N 403.853 5.825 0 50 HKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](OC)[C@]12C 253499843 PKKAVGRGAYJIIP-LXYPMMGHSA-N 418.618 5.141 0 50 HKAA biogenic CC(C)Sc1ccc(Cl)cc1NC(=O)NCc1ccc2c(O)ccnc2c1 253630229 VIRXGMMYZJQAAK-UHFFFAOYSA-N 401.919 5.416 0 50 HKAA FC(F)(F)c1cccc(N2CCN(Cc3ncc(C(F)(F)F)cc3Cl)CC2)c1 263639686 DLWJXGZFUIBSOJ-UHFFFAOYSA-N 423.788 5.095 0 50 HKAA COc1ccc(S(=O)(=O)Nc2cc(C)ccc2-c2ccccc2)c(Cl)c1Cl 2325817112 KSYFPFWSLUPIKV-UHFFFAOYSA-N 422.333 5.778 0 50 HKAA O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 1182171 POCVMCGWEOGERT-ZHACJKMWSA-N 405.504 5.083 0 50 HKAA Cc1cccc(C)c1NC(=O)c1ccc([C@@H]2SCC(=O)N2Cc2ccccc2)cc1 1214563 XWMFWVFDPZLSPI-VWLOTQADSA-N 416.546 5.330 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccccc2)c1 2884140 QJKNODQFZIGUOA-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1 4122470 XVSQSUDDBDTSBP-UHFFFAOYSA-N 415.493 5.513 0 50 HKAA COc1ccc(Cc2ccc(OC)c3oc4ccccc4c23)c2c1oc1ccccc12 4798780 PCQVWTUVCBGOFH-UHFFFAOYSA-N 408.453 7.093 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4854270 LPKSRJYHUJUBOA-UGKGYDQZSA-N 410.926 6.043 0 50 HKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@]2(C)C1=O 4892123 KVPWOZZDSOXASV-CBGCIVQGSA-N 413.904 5.435 0 50 HKAA Clc1ccc2c(c1)C1=C([C@@H](c3ccccc3)O2)[C@@H](c2ccccc2)N2NC=NC2=N1 5737991 FSAOZVHTZNUKHR-DHIUTWEWSA-N 412.880 5.144 0 50 HKAA Cc1cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3c3ccccn3)ccc2o1 11668270 IZDLNHVWLMJXPE-RUZDIDTESA-N 407.473 5.405 0 50 HKAA CCC(CC)C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12073155 ZJAGBUFBTFYQJY-OAQYLSRUSA-N 417.553 5.448 0 50 HKAA COc1ccc(CN(C)Cc2nc(-c3ccccc3Cl)oc2C)c2cccnc12 14968149 XZXFKMWBOHCDKA-UHFFFAOYSA-N 407.901 5.492 0 50 HKAA CC1(C)CCC[C@@H](N2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)C1 15072980 QFJZCFOQBLFBPL-JOCHJYFZSA-N 408.590 5.060 0 50 HKAA CC1(C)CC(=O)C2(Cc3ccc(Cl)cc3N3CC[C@H](c4ccccc4)C[C@H]32)C(=O)C1 229988411 ASFIVQACLZMLMF-AVRDEDQJSA-N 421.968 5.593 0 50 HKAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1cccc(F)c1)c1ccccn1 1857798412 FOBUNEPXOGKVQA-UHFFFAOYSA-N 407.832 5.376 0 50 HKAA CCc1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)cc1 1875319382 ZZPHDIJXYQJRBC-UHFFFAOYSA-N 410.116 5.086 0 50 HKAA COc1cc(NC(=O)[C@@H](C)Oc2cc(Cl)ccc2Cl)c(OC)cc1Cl 685873 HLRNBSNJLUPGCA-SECBINFHSA-N 404.677 5.070 0 50 HKAA COc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Br 1011741 UNQHHZCALKQWHQ-NVNXTCNLSA-N 424.703 5.352 0 50 HKAA Cc1ccc(OCc2ccccc2C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1 1058608 VCBKKUWZCWVDOP-UHFFFAOYSA-N 408.501 5.812 0 50 HKAA CCCc1sc(N(C(=O)CC)c2cc(OC)ccc2OC)nc1-c1ccccc1 1149011 STNJQYBTWBFRPI-UHFFFAOYSA-N 410.539 5.855 0 50 HKAA COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2ccccc2Cl)c1 1168282 QVEVTHMPKZTZLP-FQEVSTJZSA-N 407.897 5.302 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1cccc(Br)c1 1186828 UQFZVSUYDQVMER-UHFFFAOYSA-N 401.285 5.015 0 50 HKAA O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)c1ccccc1 1221292 WRNLQRJXEMWHEI-UHFFFAOYSA-N 405.910 5.563 0 50 HKAA Cc1cc(NC(=O)COc2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 2972627 KBCAHFAUYNMBPG-UHFFFAOYSA-N 419.864 5.439 0 50 HKAA COc1cc(C(=O)Nc2ccc(F)cc2F)ccc1OCc1ccc(Cl)cc1 2999263 SPERDALBLUGZMK-UHFFFAOYSA-N 403.812 5.458 0 50 HKAA O=C(Nc1ccc(N2CCOCC2)c(Cl)c1)c1sc2ccccc2c1Cl 5007519 WIEMBUZTLBQJEO-UHFFFAOYSA-N 407.322 5.297 0 50 HKAA Cc1ccccc1-c1cc(C(=O)N(C)C23CC4CC(CC(C4)C2)C3)c2ccccc2n1 5048347 YACZBDNEBKIWCE-UHFFFAOYSA-N 410.561 6.251 0 50 HKAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CNCCCc2scnc2C)o1 12749693 OFTZHQUUUHHKJZ-UHFFFAOYSA-N 410.518 5.067 0 50 HKAA CCOc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 97797807 WSQCTQFTERXMRY-CEWHCAETSA-N 423.512 5.328 0 50 HKAA CNCc1ccc(Oc2ccc(Br)cc2Br)cc1Cl 234417067 JLOZJOWEGZUDIA-UHFFFAOYSA-N 405.517 5.377 0 50 HKAA O=C(O[C@@H](c1ccccc1)C1CCCCC1)[C@@H]1CCCn2cc(C(F)(F)F)nc21 1875342777 GPSXVSJAIJQPSX-MJGOQNOKSA-N 406.448 5.644 0 50 HKAA CC1(C)C[C@@H](O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)cccc2O1 1875359357 BAZRXTJTLQPUTJ-LJQANCHMSA-N 414.423 5.944 0 50 HKAA O=Cc1ccc(-c2cc(-c3ccc(C=O)s3)cc(-c3ccc(C=O)s3)c2)s1 1987974903 ABYJNZGPIRGUEY-UHFFFAOYSA-N 408.525 6.310 0 50 HKAA O=C(Nc1sc(-c2ccc(F)cc2)nc1-c1ccccc1)c1cccc2ccccc12 2050025162 XDZIIHKPETZFPI-UHFFFAOYSA-N 424.500 7.022 0 50 HKAA O=C(O)CC/C(=C\c1cccc2sc(C(=O)O)cc12)c1nc2ccccc2s1 2325876821 BUWJQMKTWVGNSP-JLHYYAGUSA-N 409.488 5.615 0 50 HKAA Cc1ccccc1[C@@H](NS(=O)(=O)c1cc2sc(C(=O)O)cc2s1)C(C)(C)C 2325877622 VXEPUNBDGQOJNV-QGZVFWFLSA-N 423.581 5.035 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCOCC2)c(Cl)c1 677953 GKQZQPMHMZPIDT-QHHAFSJGSA-N 411.716 5.135 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCCC3)cc1 722306 IOWHGWVFMQZSTL-UHFFFAOYSA-N 420.534 5.069 0 50 HKAA COc1cccc(-c2cc(C(=O)NCCc3ccc(F)cc3)c3ccccc3n2)c1 1073404 ANEGOWGCRRUZFC-UHFFFAOYSA-N 400.453 5.022 0 50 HKAA Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)Nc3cccnc3)c2c1 1073849 HHDNNZJZNYCYLQ-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1-c1ccccc1 1641207 QARIOUOTENZTDH-UHFFFAOYSA-N 402.386 6.999 0 50 HKAA Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2C(C)(C)C)c(Cl)c1 1910513 CILITBMFQLDAEG-UHFFFAOYSA-N 424.766 6.034 0 50 HKAA Cc1cc(Cl)c(OCCn2c3ccccc3c3ccccc32)c(Br)c1 2993092 RRHGVLRBQADTDP-UHFFFAOYSA-N 414.730 6.598 0 50 HKAA CC(C)(C)c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(OC3CCCC3)cc2)cc1 4689555 UHYFGUJAWZKFQQ-QFIPXVFZSA-N 409.526 5.251 0 50 HKAA CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c2O[C@H](c2ccc(O)cc2O)CC3=O)O1 13379906 MCDFUBPTGYOGCC-OFVILXPXSA-N 422.477 5.421 0 50 HKAA biogenic Cc1c([C@@H](C)NCc2cnc(-c3ccc(Cl)cc3)nc2)cnn1-c1cccc(F)c1 15068902 PPSFUCVAQPJRDD-OAHLLOKOSA-N 421.907 5.281 0 50 HKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1c(F)cccc1F 20294321 QNFZWQGBYUWPAX-UHFFFAOYSA-N 410.251 5.386 0 50 HKAA Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cccc1-c1nc2ncccc2o1 22215595 WSFUHIFINPHGJK-CSKARUKUSA-N 424.287 6.157 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(C)c1 25582365 WMKWCSATMUZUNX-UPVQGACJSA-N 423.343 6.853 0 50 HKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccccn1)C2 55088377 JXWZAUKBOCLGKK-UHFFFAOYSA-N 416.546 5.757 0 50 HKAA CCOc1ccccc1NC(=O)c1cc(NC(=O)[C@H](C)c2ccccc2)ccc1Cl 214076141 CPQLVRNDMGNLJC-MRXNPFEDSA-N 422.912 5.733 0 50 HKAA COc1ccc(CN(C(=O)OC(C)(C)C)[C@@H](C)c2ccc(Br)cc2)cc1 230550668 SOJKTWNVPRGGOF-HNNXBMFYSA-N 420.347 5.956 0 50 HKAA CC[C@H](CNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1)Oc1ccccc1C 1875328083 XSTGWTLDSFSBPX-JOCHJYFZSA-N 414.509 5.313 0 50 HKAA O=C(O[C@@H](c1ccc2ccccc2c1)C(F)(F)F)c1cccc(Nc2ncccn2)c1 2325861982 FFYAVQLTGNLGMY-FQEVSTJZSA-N 423.394 5.834 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br 943534 XHEXESLACCGZKS-SOFGYWHQSA-N 400.194 5.128 0 50 HKAA O=C(NCc1ccco1)c1cc(-c2cccc(Br)c2)nc2ccccc12 1200967 XUZARDBYWWQGBJ-UHFFFAOYSA-N 407.267 5.187 0 50 HKAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2cccc3ccccc23)NC(=S)N1 1217767 AWBFONVBGDOSSN-NRFANRHFSA-N 421.953 5.233 0 50 HKAA O=C(Cc1ccccc1)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2054240 INXGQZGQVLGBLJ-LJQANCHMSA-N 407.728 5.307 0 50 HKAA Cc1c(NC(=O)C(c2ccccc2)c2ccccc2)cccc1-c1nc2ccccc2o1 2145066 LBRRMFMADVBGAU-UHFFFAOYSA-N 418.496 6.574 0 50 HKAA COc1ccc(-c2cc(-c3ccc(OC)cc3)c(O)c(-c3ccc(OC)cc3)c2)cc1 3107391 ZGLZECKUQXYINL-UHFFFAOYSA-N 412.485 6.419 0 50 HKAA CCCN(CCC)C(=O)CC12CC3CC(C1)CC(CC(=O)N(CCC)CCC)(C3)C2 4184972 CAZQJDFWRSIDRY-UHFFFAOYSA-N 418.666 5.650 0 50 HKAA C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C[C@H]12 4906891 LGWMHNQKTCVZTP-MWJHTSKTSA-N 421.537 5.481 0 50 HKAA Clc1ccc(N2N=C(/C=C/c3cccs3)C[C@@H]2c2cccs2)c(Cl)c1 4951868 INCNGKXNUYSUOJ-IPLHWJFFSA-N 405.375 7.137 0 50 HKAA CC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc4ccccc4c3)cc12 5495668 QYUQWQNFWIVLEE-UHFFFAOYSA-N 408.432 5.727 0 50 HKAA O=c1[nH]c(-c2ccc(OCc3ccccc3F)cc2)nc2sc3c(c12)CCCC3 9164687 WMVOETRQVOBURH-UHFFFAOYSA-N 406.482 5.249 0 50 HKAA O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nnc(Nc2ccc(F)cc2)s1 9600550 CREQSMRYXKSPMO-UHFFFAOYSA-N 408.241 5.501 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1 12744843 JHNJRGLXZNVMAZ-SFHVURJKSA-N 418.965 5.196 0 50 HKAA CC[C@@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 13939770 LSACCEDUWBPNAS-NCUBORBFSA-N 419.308 5.264 0 50 HKAA C[C@@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccccc1 14953851 NELMFENREXSBNE-MRXNPFEDSA-N 409.917 5.003 0 50 HKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3ccc(Br)cc3)c2c1 17091333 ISMBLNSISVHOFU-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nc3ccccc3n2C)c1 19744066 NTCLWUGHHWOWIA-MHZLTWQESA-N 422.532 5.211 0 50 HKAA CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12 599598 JRTIDHTUMYMPRU-UHFFFAOYSA-N 404.341 5.499 0 50 HKAA world COc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OCc1ccccc1 677422 MRIRYNSPRBMLPL-QHCPKHFHSA-N 409.485 5.902 0 50 HKAA CCNC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@H](C(C)(C)C)C2 1173531 MDOQOZVNIFCGQM-ZDUSSCGKSA-N 402.535 5.040 0 50 HKAA O=C(Nc1cccc2ccccc12)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12 1204229 OWXHXXKWWFFXPB-UHFFFAOYSA-N 422.366 5.414 0 50 HKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1sc2ccccc2c1Cl 1802766 MEJTUMVROVUPPX-UHFFFAOYSA-N 405.331 6.584 0 50 HKAA Cc1cc(C)cc(NC(=O)c2ccc(COc3ccccc3Br)o2)c1 2751640 PWFAROUFBPLTFM-UHFFFAOYSA-N 400.272 5.490 0 50 HKAA Cc1ccc(OCc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)o2)cc1C 2791664 GFJZQELNKCTZNW-UHFFFAOYSA-N 404.495 5.412 0 50 HKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 2851218 XUFHICYWWZAWTP-UHFFFAOYSA-N 422.550 5.196 0 50 HKAA c1ccc2c(Nc3nc4nonc4nc3Nc3cccc4ccccc34)cccc2c1 2903492 AUIXOWVPFTVBPC-UHFFFAOYSA-N 404.433 5.806 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc1 2912121 AEJJVMVGQDMTAW-UHFFFAOYSA-N 414.505 6.443 0 50 HKAA Cc1nc(-c2ccccc2)nc(N)c1-c1cc(C)c2c(C)nc(-c3ccccc3)nc2n1 3169309 ZOTJTSCHHATPCM-UHFFFAOYSA-N 418.504 5.323 0 50 HKAA C[C@H]1CN(c2ncnc3scc(-c4ccc(-c5ccccc5)cc4)c23)C[C@H](C)O1 3208097 IKECPJZTMBXKON-IRXDYDNUSA-N 401.535 5.639 0 50 HKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)NC3CCCCC3)cc2)cc1 4056505 QAMHNFWTMAKTRN-UHFFFAOYSA-N 408.542 5.109 0 50 HKAA CC[C@H](C)c1ccc([C@@H](CC)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13320488 VHNTXIKVHRSWRV-SCLBCKFNSA-N 412.883 7.145 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21 19369770 IBSZVGQVYFLRLG-UHFFFAOYSA-N 417.984 5.786 0 50 HKAA Cc1c(CCOC(=O)C23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1 100312518 NMPIQEMXHYLNAB-SKGAXEKPSA-N 410.603 5.085 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1Cl 169822288 UPSIWQDIUJUACS-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA CCN(C(=O)c1cc(NC(=O)[C@H]2SCCc3sccc32)ccc1Cl)C(C)C 225619079 BVVAZWUXGZAKPN-SFHVURJKSA-N 423.003 5.241 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C 257349008 KTMRGGHFNOAMRH-WTZSKZCKSA-N 402.663 6.792 0 50 HKAA CC1=CC2(CCN(Cc3nc4ccccc4n3Cc3ccc(C)cc3)CC2)OCC1 1704315491 GWLHXBOFMVCQKJ-UHFFFAOYSA-N 401.554 5.094 0 50 HKAA O[C@H](COc1ccc(-c2ccccc2)cc1)CN1CC(C2C3CC4CC(C3)CC2C4)C1 1875352844 RKOQYONPETXVEL-LJFHYTSCSA-N 417.593 5.097 0 50 HKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2cccc(Cl)c2)C1 2325866786 ZVBLJIGAHIBTDY-HKUYVRILSA-N 403.353 5.732 0 50 HKAA Cc1oc2cc(OCC(=O)[C@H]3CCOC(C)(C)C3)ccc2c(=O)c1Oc1ccccc1 627904 QDMOEVMSDWGERN-KRWDZBQOSA-N 422.477 5.047 0 50 HKAA biogenic O=C(N[C@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2243704 ZFMHHKMOLFNMMV-NOENIZQJSA-N 413.473 5.082 0 50 HKAA in-vitro CC(C)Cc1nc2oc(C(=O)c3ccc(Cl)cc3)c(N)c2c2c1COC(C)(C)C2 2256969 QYVSLFFQFREKSS-UHFFFAOYSA-N 412.917 5.344 0 50 HKAA CCCCOC(=O)Nc1nnc(-c2ccccc2SCc2ccc(F)cc2)s1 2844266 FHFGWOOFJPLIFY-UHFFFAOYSA-N 417.531 5.985 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1 2904408 ITZUXLWSYCHEDE-GFCCVEGCSA-N 414.914 5.624 0 50 HKAA CCCCCc1ccc(OCC(=O)Nc2ccc(Cl)c(N)c2)c(CCCCC)c1 4831642 PUPTYDFTISCKEN-UHFFFAOYSA-N 416.993 6.405 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1Cl 5197628 QGJKTVSDPOSAIX-UHFFFAOYSA-N 410.832 5.938 0 50 HKAA CC(C)(C)c1cc(-c2ccccc2)c2c([n+]1Cc1cccnc1)-c1ccccc1CC2 5284203 ZPTZLBGNBVZYKI-UHFFFAOYSA-N 405.565 6.148 0 50 HKAA Cc1ccc(CSc2nc3ccc(NC(=O)COc4ccccc4)cc3s2)cc1 8673850 YHUWQBIJTRGZDW-UHFFFAOYSA-N 420.559 5.915 0 50 HKAA CC(C)(C)c1ccc(OC[C@@H](O)Cn2c([C@@H]3CC=CCC3)nc3ccccc32)cc1 12381732 UNDQUGIVFLCGRH-CTNGQTDRSA-N 404.554 5.597 0 50 HKAA CCc1ccc(-c2nc(NC(=O)Nc3ccccc3Br)sc2C)cc1 13746476 FYUZOTMQJKUMIT-UHFFFAOYSA-N 416.344 6.087 0 50 HKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@H]1O[C@H]2c1ccc2oc3ccccc3c2c1 15023633 BWCLFDYZBYENDD-MUDFHLJKSA-N 414.501 6.749 0 50 HKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 263587141 CRSVRYMCDTYVLT-FQEVSTJZSA-N 400.453 5.311 0 50 HKAA c1ccc(Cc2cc(C3CCN(Cc4ccc([C@@H]5CCCO5)s4)CC3)n[nH]2)cc1 820420180 BBHRUCLBKGUZEX-QHCPKHFHSA-N 407.583 5.293 0 50 HKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1775975185 FSIAINIYTKXGSO-RISCZKNCSA-N 416.761 5.312 0 50 HKAA O=C(Nc1ccccc1)[C@H]1C[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1857798378 BOUZJONOCQRJPU-YADHBBJMSA-N 413.908 5.935 0 50 HKAA C[C@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)Nc1cccc(Cl)c1 1875305945 NMSIUEKIERIFNH-LJQANCHMSA-N 414.830 6.127 0 50 HKAA CCOC(=O)c1c(NC(=O)C2c3ccccc3Oc3ccccc32)sc2c1CCC2 668803 QDLSUSNSLROVEG-UHFFFAOYSA-N 419.502 5.290 0 50 HKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)cc1 2867550 GTCVPOOZLXISCY-UHFFFAOYSA-N 410.477 5.124 0 50 HKAA CC(=O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 12021586 YQUMQVBTEDTZGI-RUZDIDTESA-N 412.464 5.298 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(C[C@H]3CC=CCC3)CC2)c1 12479536 YYWHTNLBEUJANT-FQEVSTJZSA-N 404.554 5.369 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)cc1 15073724 LHBHEYIRBCWLCH-DEOSSOPVSA-N 403.551 5.479 0 50 HKAA O=C(Cc1cccs1)Nc1scc(-c2ccccc2)c1C(=O)NCc1ccco1 16400405 RSCIHPWZAOPPGB-UHFFFAOYSA-N 422.531 5.181 0 50 HKAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2-c2ccccc2)c1 20321563 QXYNEJWZHONXSB-MHZLTWQESA-N 420.516 5.411 0 50 HKAA O=C(N[C@H]1CC[C@H](C(=O)O)c2ccccc21)OCC1c2ccccc2-c2ccccc21 43828274 JEVWENZFSHWYMJ-UPVQGACJSA-N 413.473 5.228 0 50 HKAA in-vitro Cc1ccc(-c2nc(CCNC(=O)c3ccc(Cl)c(C(F)(F)F)c3)co2)cc1 1875316360 LBBRNSQGIFVCFS-UHFFFAOYSA-N 408.807 5.295 0 50 HKAA OC1(c2ccc(Br)cc2)CCN(C2CCC(c3ccccc3)CC2)CC1 757052 ZLXMTRYFKHRETN-UHFFFAOYSA-N 414.387 5.459 0 50 HKAA CCC(=O)N(CC[C@]1(Cc2ccccc2)CCOC(C)(C)C1)Cc1ccc(OC)cc1 856787 NLAFNXIXZAWYRM-HHHXNRCGSA-N 423.597 5.642 0 50 HKAA biogenic CC(C)c1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1 1142056 SPLAEDSDADGFLQ-UHFFFAOYSA-N 413.477 5.545 0 50 HKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3c(F)cccc3Cl)cc2o1 1797477 RYXZTKQBXCTIPW-UHFFFAOYSA-N 415.247 6.485 0 50 HKAA NC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCCCCCCCCC2 2759762 FUFWJHKSYGYSHC-UHFFFAOYSA-N 420.525 5.597 0 50 HKAA Cc1ccc2c(c1)S[C@@H](c1ccc([C@H]3Sc4ccc(C)cc4S3)cc1)S2 3051850 VIQRSHKIKHIZKM-VXKWHMMOSA-N 410.654 8.097 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 4309608 QQBXUXSEJFZPRZ-HKUYNNGSSA-N 405.723 5.772 0 50 HKAA Cc1nc(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c1CC(C)C 4625895 NHSNAWQRAVYABG-UHFFFAOYSA-N 409.580 5.838 0 50 HKAA CCN(CC)c1ccc2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c(=N)oc2c1 6517594 XOMVUPVRFGLXSM-UHFFFAOYSA-N 404.297 5.318 0 50 HKAA CCCCC(CCCC)c1cccc(-c2cccc(C(CCCC)CCCC)n2)n1 15781582 XESULGDWYLQAKK-UHFFFAOYSA-N 408.674 9.072 0 50 HKAA O=C(/C=C/c1ccccc1)N[C@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl 16790438 TUYHAQLWLNYJGE-SIFUEBAJSA-N 405.108 5.245 0 50 HKAA Cc1cccc2cc(CNC[C@@H]3COc4ccccc4O3)c(-c3cccs3)nc12 55041920 JAITWOIFIHBYJS-LJQANCHMSA-N 402.519 5.201 0 50 HKAA FC(F)(F)c1cccc(N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)c1 55544068 RCGYJKOYSAQKLF-UHFFFAOYSA-N 412.455 5.820 0 50 HKAA CCc1ccc(-c2ccc(/C=C3\CN(C)Cc4c3nc3ccccc3c4C(=O)O)o2)cc1 222080705 FPGQBWDVAFOPTD-XMHGGMMESA-N 424.500 5.741 0 50 HKAA Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 245238404 NEZLLAPYDIROPG-IHBRBHLJSA-N 407.513 5.546 0 50 HKAA CCCCCC(=O)Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1 263639667 CQZMAIHVTYLGBY-UHFFFAOYSA-N 409.839 6.192 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 334163385 QVPWUQCOBURBNF-BFUOFWGJSA-N 401.337 6.604 0 50 HKAA Cc1cnc2c(C(=O)Nc3ccccc3Nc3c(Cl)cccc3Cl)cccn12 2325839829 GNPSHXSZHCNRAK-UHFFFAOYSA-N 411.292 5.945 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12 995320 POVYUKNZKSUKSQ-UHFFFAOYSA-N 410.473 5.558 0 50 HKAA CCCC(=O)NC(=S)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 1112015 FMFLQTYAXRWSNX-UHFFFAOYSA-N 409.845 5.040 0 50 HKAA CCOC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2C)nc2ccccc12 2081798 XMBRBIPTENADQW-UHFFFAOYSA-N 410.473 5.639 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2c(Cl)cccc2Cl)sc2c1CCCC2 2105121 ROLHFFSUOZJTDJ-UHFFFAOYSA-N 412.338 5.292 0 50 HKAA COc1ccc(NC(=O)COc2c(Cl)c(C)c(Cl)c(C)c2Cl)c(OC)c1 2884893 SEVVHEZEUGGNHU-UHFFFAOYSA-N 418.704 5.298 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)oc2cc1C 2981767 NPZSNOYEKFSDOQ-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA Cc1cccc(NC(=O)C23CC4CC(C2)CC(C(=O)Nc2cccc(C)c2)(C4)C3)c1 4256583 BZXPCGUFVGSVSG-UHFFFAOYSA-N 402.538 5.467 0 50 HKAA COc1ccc(NC(=O)C(=O)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1 4708819 VQQVNWKLFHDTCE-UHFFFAOYSA-N 418.880 5.173 0 50 HKAA COC(=O)c1c(NC(=S)Nc2cc(C)ccc2O)sc2c1CCCCCC2 17083028 ODPAOUMIENHIGM-UHFFFAOYSA-N 404.557 5.017 0 50 HKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 20599608 FWEYLYYRRVKQTH-HNNXBMFYSA-N 409.436 5.449 0 50 HKAA Clc1cc2c(cc1[C@@H]1CCN(Cc3cccnc3)c3ccccc3S1)OCO2 23478573 UPLPRNQCQDDTNA-NRFANRHFSA-N 410.926 5.707 0 50 HKAA Cc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)N2CCC(C)CC2)o1 32622958 UFWLVSQNVQTLKM-JOCHJYFZSA-N 421.541 5.063 0 50 HKAA CCOc1cc(C(=O)N(CC)c2ccc3[nH]ccc3c2)ccc1OCc1ccncc1 170607656 YODBYVFCTLLHMT-UHFFFAOYSA-N 415.493 5.207 0 50 HKAA O=C1C[C@]2(c3ccccc31)c1ccccc1[C@@]1(c3ccccc3)c3ccccc3C(=O)[C@@H]21 216298986 FYBGQGQDKPCNAS-OIFRRMEBSA-N 412.488 5.720 0 50 HKAA O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1cccs1 1857798508 KQJRITAUJSVJKB-IAGOWNOFSA-N 402.475 5.489 0 50 HKAA CCCCc1nc(CN2CCC[C@H]2c2ncc(-c3ccc(Cl)cc3)[nH]2)cs1 1875357647 PLGXBZXDAKNBBO-IBGZPJMESA-N 400.979 5.866 0 50 HKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc(F)cc2)C[C@@H]1C 898847 LFRQTWSWOWCILZ-XDHUDOTRSA-N 402.469 5.359 0 50 HKAA CC[C@@H](NC(=O)c1cccc(COc2ccc(Cl)cc2)c1)c1ccc(C(C)C)cc1 2765318 KRDUACIEKOEMBQ-RUZDIDTESA-N 421.968 6.924 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 2979513 NLGVUAYUDBSESV-UHFFFAOYSA-N 422.937 6.251 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)COc4cccc(C)c4C)c3)nc2c1 2980766 UIIKLGUVLBVINX-UHFFFAOYSA-N 414.505 6.054 0 50 HKAA CCCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)c1 2984076 KPNBZPQDLHKVMX-UHFFFAOYSA-N 411.552 5.116 0 50 HKAA CCOc1ccc(C2(c3ccc(OCC)cc3)c3ccccc3Nc3ccccc32)cc1 3880299 NJUYECNLHQQSNI-UHFFFAOYSA-N 421.540 6.924 0 50 HKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)cs2)[C@H](C(=O)O)C1 4651436 AWGIWJVRRDWYKM-RTBURBONSA-N 412.555 5.394 0 50 HKAA Clc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 5546107 GAEHUSRNWGAWOS-AZGAKELHSA-N 410.904 6.736 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(C)s3)C2)cc1 11769099 ZRBVKUMGUJJNLJ-FQEVSTJZSA-N 420.578 5.583 0 50 HKAA C[C@@H](NC(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1)c1ccccc1Cl 12710352 DQHHMKIEFUELDS-QGZVFWFLSA-N 416.912 5.060 0 50 HKAA CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@@]21C 25555393 HEBSTICEHROLMY-ASFPMFTBSA-N 416.602 5.373 0 50 HKAA O=C(COc1ccccc1)CSC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 44126744 PVLAPQQAYNHVSJ-UHFFFAOYSA-N 417.357 6.464 0 50 HKAA Cc1cccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)c1 118388320 VTQPTRCVROSIOM-UHFFFAOYSA-N 415.128 6.617 0 50 HKAA C[C@@H](Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Cl)c1nc(C(C)(C)C)cs1 170622199 JPDTXJWEIYIHSO-LLVKDONJSA-N 423.369 5.466 0 50 HKAA Oc1ccc(-c2cc(-c3cccc(Cl)c3)c3cc(Br)ccc3n2)cc1 225782370 HDRYJRILJWQLOE-UHFFFAOYSA-N 410.698 6.690 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4oc5ccccc5c4C)c3)nc2c1 722675 GAKASEVYPRQSHQ-UHFFFAOYSA-N 410.473 6.727 0 50 HKAA c1ccc2sc(SCc3nc4c5c6c(sc5ncn4n3)CCCC6)nc2c1 970475 FFDARWNNKAUCFE-UHFFFAOYSA-N 409.565 5.120 0 50 HKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C(C)=O)c1C 997918 KVTOHVIYLYAIJR-UHFFFAOYSA-N 421.927 5.556 0 50 HKAA CCCc1cc(C(=O)OC)c(NC(=O)c2sc3cc(F)ccc3c2Cl)s1 999795 NKXNITZFTQQYLC-UHFFFAOYSA-N 411.907 5.747 0 50 HKAA c1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2cccs2)cc1 1454341 STXOKZLTLMFKNO-UHFFFAOYSA-N 406.561 5.898 0 50 HKAA Cc1cc(OCC(=O)c2ccc3ccccc3c2)c2c(-c3ccccc3)cc(=O)oc2c1 1902742 IMKXHSYUNJNNFO-UHFFFAOYSA-N 420.464 6.183 0 50 HKAA O=c1c2ccccc2nc(SC/C=C/c2ccccc2)n1-c1ccc(Cl)cc1 2212079 DIYZKYDHOSYGSV-RMKNXTFCSA-N 404.922 5.845 0 50 HKAA O=C(N[C@H](CCCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2529153 JDBKBGOHVBNXRB-XMMPIXPASA-N 415.489 5.001 0 50 HKAA in-vitro O=C(NCc1ccco1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2758436 QYYRUFJNWVDXAQ-UHFFFAOYSA-N 407.267 5.187 0 50 HKAA CCc1ccc(-c2c(C)sc(NC(=O)[C@@H]3C[C@H]3c3ccccc3)c2C(=O)OC)cc1 2763816 UVOSSWOBSDIMKK-VQTJNVASSA-N 419.546 5.815 0 50 HKAA O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1ccc(Br)cc1 2972312 INERRRRNOBGZJT-UHFFFAOYSA-N 423.335 5.147 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1OC 5105786 UCMXEJCHULNGRF-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(F)cc2C)n1 8594427 ZPPYHTSGWURXIX-UHFFFAOYSA-N 416.287 5.930 0 50 HKAA O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl)c1ccccc1 13145599 ZISXLNOPJUMCGK-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA Cc1cc(C)cc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1 13329383 BNUDUBMOMPIISF-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA COc1ccccc1[C@H]1CCCN1Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 15062430 IPUWCBRRBBNWTQ-JOCHJYFZSA-N 406.526 5.621 0 50 HKAA Cc1ccn2c(C(=O)Nc3ccccc3C(F)(F)F)cc(C(=O)c3ccccc3)c2c1 19833834 FLDCROYLWACHSQ-UHFFFAOYSA-N 422.406 5.750 0 50 HKAA CCn1cc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cn1 20615479 ATOSLFAXXMDEEA-UHFFFAOYSA-N 419.838 5.344 0 50 HKAA CCOc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 25582592 WWXYZRFIJIPQOJ-ZJSXRUAMSA-N 422.887 6.120 0 50 HKAA O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(Br)s1 40566649 VUTXQUTXCHDWHJ-UHFFFAOYSA-N 422.536 5.239 0 50 HKAA in-vitro Clc1ccccc1/C=C1\C=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 71787256 XHNJIIDGEUZRCR-LHLOQNFPSA-N 416.951 8.432 0 50 HKAA Brc1cccc2c1-c1ccccc1C21c2ccccc2Oc2ccccc21 219841323 WQAGYCVGNQJYKT-UHFFFAOYSA-N 411.298 6.918 0 50 HKAA CC(C)c1ccc(/C=C/C(=O)N2CC[C@]3(O)CCCC[C@H]3[C@H]2c2ccc(F)cc2)cc1 252383409 ZNMDYRBJLIGPMV-GLWLZKIPSA-N 421.556 5.857 0 50 HKAA biogenic,in-vitro CCC(=O)O[C@H]1CC[C@H]2[C@H]3CC=C4C[C@H](OC(=O)CC)CC[C@]4(C)[C@H]3CC[C@]12C 253500202 ZDDFOEZPFDWEQS-XOYJEQECSA-N 402.575 5.593 0 50 HKAA biogenic Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@H]3c3cccs3)n2)cc1 1857798491 JENHVJBPGGJDIZ-QZTJIDSGSA-N 401.491 5.516 0 50 HKAA Cc1[nH]c(-c2ccc(-c3cccc(OC(F)(F)F)c3)o2)nc1-c1ccc(F)cc1 1875365517 OCSGBBANNNXIGZ-UHFFFAOYSA-N 402.347 6.350 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1coc(-c2ccc(F)c(F)c2)n1 2325852280 YRGPATNUFMNCSY-UHFFFAOYSA-N 419.383 5.805 0 50 HKAA Cc1c(NC(=S)NC(=O)c2cccc(Cl)c2)cccc1-c1nc2ccccc2o1 1413905 HMAGMUDDOBSVAZ-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1ccc(NC(Nc2ccc(C)c(Cl)c2)C(Cl)(Cl)Cl)cc1Cl 1739799 GQIRSJSFOWCEFK-UHFFFAOYSA-N 412.575 6.831 0 50 HKAA O=C(/C=C/c1ccccc1)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 1829551 QNWXTCZLBHCZKP-RMKNXTFCSA-N 410.807 6.078 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)N(C(C)=O)c1ccccc1-2 2825402 NIJLZJUKGNSWOF-JOCHJYFZSA-N 420.538 5.102 0 50 HKAA CCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1 2844435 BZMGPIMCLNSWDQ-UHFFFAOYSA-N 413.568 5.423 0 50 HKAA aggregator Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C(=O)c2ccccc2)cc1 4854094 JMTPYWJPKBCFEH-XUZZJYLKSA-N 402.881 5.401 0 50 HKAA CCCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 5028762 ZIDIXJBXGAHDOS-UHFFFAOYSA-N 422.912 6.024 0 50 HKAA COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)c1OC 6274823 FIZVMBRXJJJMHK-PXDATVDWSA-N 400.478 5.255 0 50 HKAA Cc1cccc(N2C[C@@H](c3nc4ccccc4n3CCC3CCCCC3)CC2=O)c1 8466160 QTOSBASDCNVGDI-NRFANRHFSA-N 401.554 5.836 0 50 HKAA O=C(c1ccccc1C(F)(F)F)N(Cc1cccc(OC[C@@H]2CCCO2)c1)C1CC1 14887199 IVMRWXIDRKVQQZ-IBGZPJMESA-N 419.443 5.068 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(Cc2ccccn2)CC1 15072987 KNUGUFFDCIZISS-UHFFFAOYSA-N 410.521 5.081 0 50 HKAA CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1(C)C 257347703 QWEPZKQWNVXKDO-XMVNXQOFSA-N 402.575 5.449 0 50 HKAA Cc1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c2ccccc12 1875358306 QWRRRPPUSZMCLE-UHFFFAOYSA-N 410.720 5.365 0 50 HKAA CC1(C)CCC(C)(C)c2cc(S(=O)(=O)Nc3nc(C4CCC4)cs3)ccc21 2325867120 LGSLVRBUWPPYKE-UHFFFAOYSA-N 404.601 5.560 0 50 HKAA CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C(C)C)cc4)c23)c1 628352 HKJYZKMUYDBACF-UHFFFAOYSA-N 403.507 6.232 0 50 HKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1ccc(Cl)cc1Cl 1004470 UWIYKNXHVWFFRA-UHFFFAOYSA-N 416.333 5.106 0 50 HKAA O=C(Nc1nnc(-c2ccncc2)s1)[C@@H](Sc1ccccc1)c1ccccc1 1053362 HABASNIJKQPGCT-SFHVURJKSA-N 404.520 5.072 0 50 HKAA COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1ccc(Cl)cc1 1065173 HJBBMUBTPAGWQR-UHFFFAOYSA-N 405.837 5.374 0 50 HKAA Cc1cccc(C(=O)Nc2nnc(SCc3cccc(Br)c3)s2)c1 1142356 ZORWRNHQRFSEQW-UHFFFAOYSA-N 420.357 5.154 0 50 HKAA O=C(/C=C/c1ccco1)NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1182615 GJMLRINSVDFCCL-CSKARUKUSA-N 423.881 5.268 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O 1188389 QSEJVGBEMXCMGZ-UHFFFAOYSA-N 411.244 5.046 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@@H](C)C3)c1 1188814 CYLWKLKIDFJIQN-CQSZACIVSA-N 410.564 5.747 0 50 HKAA COc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 1212437 UOPUVZWIGORNST-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(C)c(Cl)c3)c1=S)C(C)(C)N2 1812568 SUGYEEYWNKRTKW-UHFFFAOYSA-N 402.972 6.566 0 50 HKAA Cc1c(OCc2c(Cl)cccc2Cl)ccc2c(-c3ccccc3)cc(=O)oc12 1893496 NQEXOKYIVDDXJB-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA COc1ccc(-c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3)c3ccccc3n2)cc1 2079417 MZUKVYGDBLSKIC-UHFFFAOYSA-N 411.501 6.427 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2280412 SUMRKJQZXOVSCW-UHFFFAOYSA-N 413.329 5.985 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1OC 2884592 KHQUNRCZWOYSCP-UHFFFAOYSA-N 410.901 5.883 0 50 HKAA O=C(NCCSCc1ccco1)c1ccc(CSc2ccc(Cl)cc2)cc1 2988962 MCFUTOIDIVUISH-UHFFFAOYSA-N 417.983 5.889 0 50 HKAA CC(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2)cc1 4578247 VPMMLGJASFVTBL-XMMPIXPASA-N 419.366 6.928 0 50 HKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc(Cl)cc1Cl 9934899 CPYQDRFQPOUBDE-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)c1 9972789 LVUGLDBWWRDASM-UPVQGACJSA-N 423.541 5.124 0 50 HKAA COc1ccccc1-c1nc(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)C)c(C)o1 12459769 SVMGRRXEUSVWBO-VWLOTQADSA-N 415.537 5.895 0 50 HKAA CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc2c1CCCC2 17093839 XMZYUMQUBVKCKZ-UHFFFAOYSA-N 424.422 6.504 0 50 HKAA c1ccc(CN(CCN(Cc2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1 22030524 OEOVMYVAKUPUBK-UHFFFAOYSA-N 420.600 6.391 0 50 HKAA BrC1=CCC[C@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1 43199131 UTIKMLGZAQUYHM-HSZRJFAPSA-N 405.335 6.436 0 50 HKAA c1ccc(C([C]2c3ccccc3-c3ccccc32)=C2c3ccccc3-c3ccccc32)cc1 100216867 GKAAGBJMSDXTLM-UHFFFAOYSA-N 417.531 8.278 0 50 HKAA O=C1C[C@@H](c2coc3ccccc3c2=O)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586553 VQBWWBBLSYQFFX-LJQANCHMSA-N 420.468 5.270 0 50 HKAA biogenic COc1ccc2[nH]c(C(=O)Nc3cc(NC(=O)C4CCCC4)ccc3C)c(C)c2c1 824757804 JLEFDLCSCBGKPS-UHFFFAOYSA-N 405.498 5.174 0 50 HKAA COc1ccc(-c2nc(CC3CC3)nn2-c2ccc(F)c(Cl)c2)cc1C(F)F 1875348683 YXRPIRYHDGPVIY-UHFFFAOYSA-N 407.823 5.626 0 50 HKAA CCOC(=O)c1cc(C)sc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 681579 RLHVHICKCCLRAI-UHFFFAOYSA-N 422.865 5.241 0 50 HKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2 709409 RDECSRYBTOWCNS-UHFFFAOYSA-N 424.591 6.146 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccccc1Cl 725950 FZVBKTHURJKGCV-LAUBAEHRSA-N 406.913 5.697 0 50 HKAA COc1ccc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1OC 808742 RZLWJEGSDXZNPQ-OAHLLOKOSA-N 412.283 5.094 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)nc2c1 1206014 AEVIXTFBWPOEDQ-UHFFFAOYSA-N 400.434 5.081 0 50 HKAA O=C(CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(Cl)c1 2078020 AROLOXYLTDPZTC-UHFFFAOYSA-N 421.880 5.152 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1ccc(C)cc1 2679253 SLGJQDOOSMQJRB-UHFFFAOYSA-N 415.536 5.532 0 50 HKAA CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccc2ccc(O)cc12 2879053 YBHMZDLRYWDUHQ-UHFFFAOYSA-N 400.272 5.104 0 50 HKAA O=C(Nc1cccc(C(=O)Nc2ccc(Br)cc2F)c1)c1ccccc1 4680273 GJJGHLWZZFUANN-UHFFFAOYSA-N 413.246 5.093 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)oc2cc1C 5023317 BZIXCHTWBSIICM-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA COCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 5355927 PETPIGSWJSSHRP-UHFFFAOYSA-N 418.560 5.819 0 50 HKAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@@H](c2ccccc2Cl)N1 6399221 NGMTXCPUZQEWIT-OAQYLSRUSA-N 400.869 5.261 0 50 HKAA O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1ccc2ccccc2n1 8690002 BNGAOJCPQQULDM-UHFFFAOYSA-N 415.395 5.865 0 50 HKAA biogenic COc1ccc2[nH]c(CN3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)c(C)c2c1 11878238 HKIUVCPWLWQNIX-GOSISDBHSA-N 423.532 5.255 0 50 HKAA COc1cccc(-c2nc(CN(C)C[C@@]3(c4ccccc4)CC3(C)C)c(C)o2)c1OC 11998805 HQBBSIBPHRUIKH-AREMUKBSSA-N 420.553 5.467 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3cccc4ccccc34)c(C)o2)cc1OC 12712818 RMPQYHUPUZGWHP-UHFFFAOYSA-N 402.494 5.452 0 50 HKAA Cc1ccc(S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1 101338053 PAOTYCVTPMADLF-NRFANRHFSA-N 414.486 5.227 0 50 HKAA CCN1c2cc(C(=O)Nc3cccc(C(C)C)c3)ccc2C(=O)N2CCCCC[C@@H]21 169766413 VJDPIVSTRASHPS-HSZRJFAPSA-N 405.542 5.245 0 50 HKAA C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@H]3CC[C@]12C 254740961 PBSOPSDEYNTFAZ-RKQCAQRLSA-N 404.591 5.688 0 50 HKAA COC(=O)c1sc(-c2ccc(Oc3ccc(Br)cc3)cc2)cc1N 328579049 LJDRRZGXLFRION-UHFFFAOYSA-N 404.285 5.339 0 50 HKAA CC(C)(C)c1ccc(S(=O)(=O)n2c(Cc3ccccc3)nc3ccccc32)cc1 1875358133 KTHNKCIYQAWRER-UHFFFAOYSA-N 404.535 5.162 0 50 HKAA O=C(C[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCC1=O)c1ccc(Br)cc1 624355 JCMIWFDEJUADKS-MOPGFXCFSA-N 419.746 6.218 0 50 HKAA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 671368 ATAGTJKVVMBQDN-HSZRJFAPSA-N 406.526 5.008 0 50 HKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@]2(C)C1=O 1139787 KVPWOZZDSOXASV-KCRWFKQWSA-N 413.904 5.435 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4)cc3)oc2cc1C 1183995 YNVSDZGUZMGFDK-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA CC[C@H](NC(=O)c1cc(-c2ccc(CC(C)C)cc2)nc2ccccc12)c1ccccc1 2108164 QCVSRBWFNDPGNF-SANMLTNESA-N 422.572 6.981 0 50 HKAA Cn1c2ccccc2c2cc([C@@H]3Nc4ccccc4C(=O)N3Cc3ccccc3)ccc21 2284056 IIEQUCBCTZCLKV-HHHXNRCGSA-N 417.512 6.098 0 50 HKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)cc1 2294574 ZIFRBLPZUZHNIQ-INASKANMSA-N 411.545 6.230 0 50 HKAA O=C(Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1)c1ccc(F)cc1 2419755 DLQQTSXVGUPRQS-UHFFFAOYSA-N 417.417 5.428 0 50 HKAA O=C(O)c1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1 2841270 LWSZCNMWARBYMX-FQEVSTJZSA-N 424.294 5.574 0 50 HKAA CC(=O)c1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 3005233 FYCVKAQJWNMVCZ-UHFFFAOYSA-N 401.849 5.977 0 50 HKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@H]1c1ccccn1 11667965 ZGXMFLNJDYAIIC-FQEVSTJZSA-N 401.432 5.791 0 50 HKAA O=C(/C=C/c1cccs1)N(Cc1cccc(OCc2ccccc2F)c1)C1CC1 12036113 PAOLYVRAOJBQLU-OUKQBFOZSA-N 407.510 5.671 0 50 HKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(CC)cc3)nc21 12397259 NWADPKCPJPCSBD-UHFFFAOYSA-N 417.431 5.120 0 50 HKAA COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)C[C@@H](C)c3ccncc3)C2)n1 225565645 CZNTXLGLWBYWAP-IEBWSBKVSA-N 421.566 5.114 0 50 HKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1775975183 FSIAINIYTKXGSO-FZMZJTMJSA-N 416.761 5.312 0 50 HKAA Cc1oc(-c2ccccc2)cc1C(=O)Nc1nc2ccc(CN(C)C3CC3)cc2s1 1875289986 DMQMGLPIEBDICU-UHFFFAOYSA-N 417.534 5.711 0 50 HKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(Cl)ccc2Cl)cc1 1175936 APKXLXHHOIENSK-UHFFFAOYSA-N 422.315 6.407 0 50 HKAA CCCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2050798 NLDIYJFHHDDDPN-UHFFFAOYSA-N 402.519 6.313 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 2733813 BMLCGCHMBFKVAT-UHFFFAOYSA-N 404.247 6.640 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 2748462 ZDQGTZGXPMDYGK-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA CCOc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 2849216 FRSNAIUAVBXZGM-UHFFFAOYSA-N 406.320 5.163 0 50 HKAA CCCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1 2892038 UJCMHJDPTQFSFI-UHFFFAOYSA-N 414.383 5.453 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc2ccccc2c1 2948544 YFFYLJZOBJCBPE-UHFFFAOYSA-N 424.525 6.442 0 50 HKAA CCCC1CCC(c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)CC1 4286215 YZPAPNJRMGDPDE-UHFFFAOYSA-N 406.526 6.495 0 50 HKAA CC(C)c1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 6387293 HQHKEAOKQJGGGB-UHFFFAOYSA-N 407.967 5.905 0 50 HKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 8768282 VYDIEPHOVHAUKW-FXAWDEMLSA-N 419.695 6.482 0 50 HKAA Cc1cc(C)n(-c2cccc(CN3CCC(CCC(=O)Nc4ccccc4)CC3)c2)n1 11661951 UNVWVXOVDFLPJY-UHFFFAOYSA-N 416.569 5.120 0 50 HKAA O=C(c1ccc2cc[nH]c2c1)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1 71751025 QZCMYCGBGKSAEB-MRXNPFEDSA-N 400.444 5.672 0 50 HKAA COc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@H]3c2ccccc2)cc1 254522099 BVJVDTQJZLAQTJ-KXNYULQOSA-N 416.609 6.924 0 50 HKAA CC1(C)CC[C@@H](NC(=O)CCc2cccc(OC(C)(C)C)n2)[C@@H](c2ccccc2)C1 1875329168 IEZVILRLICSXPZ-FGZHOGPDSA-N 408.586 5.670 0 50 HKAA O=C(OCc1ncc(-c2ccccc2)o1)c1cc(-c2cccc(C(F)(F)F)c2)ccn1 1875338307 SPIBABJBWJAULI-UHFFFAOYSA-N 424.378 5.779 0 50 HKAA CCC(CC)(CO)NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OC)c1 2325875045 DZHXIIPEDHWSNB-UHFFFAOYSA-N 412.357 5.222 0 50 HKAA COc1cccc(C(=O)COc2cc(C)cc3oc(=O)cc(-c4ccccc4)c23)c1 950426 OAWQPAIGAISPCS-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic Clc1ccc(CSc2nnc(-c3ccco3)n2Cc2ccco2)c(Cl)c1 1049798 PWQLWVSIDXHCTL-UHFFFAOYSA-N 406.294 5.779 0 50 HKAA O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cc(Cl)ccc1Cl 1127706 NODVCGCSTXUKAA-UHFFFAOYSA-N 417.683 5.633 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1C)N(C(C)=O)c1ccccc1-2 2094725 HOLUJCAGBVABAF-QFIPXVFZSA-N 420.538 5.183 0 50 HKAA CCOC(=O)N[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(Cl)(Cl)Cl 2141179 HMVHPNQZGISXTR-VIFPVBQESA-N 415.915 5.468 0 50 HKAA CCCOC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2)sc2c1CC[C@@H](C)C2 2745416 PVMZSTAOHAUHCS-CQSZACIVSA-N 415.555 5.074 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4F)c3)nc2c1 2938648 UHAMZSBSYKHGFC-UHFFFAOYSA-N 408.860 6.663 0 50 HKAA Cc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)cc1NC(=O)O[C@@H]1CCCC[C@@H]1C 4774874 VWJAMOYXRAVDFS-ZCLUNYJNSA-N 402.535 6.249 0 50 HKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 4809120 AQRIILCIMJQAPH-UHFFFAOYSA-N 408.523 5.172 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(CSc3ccc(Cl)cc3)s2)cc1 16945624 SKZCBOSRVALYID-UHFFFAOYSA-N 420.947 5.527 0 50 HKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(c2ccncc2)CC1 19146519 XIFVPDQYDNBVDD-UHFFFAOYSA-N 410.521 5.034 0 50 HKAA c1ccc(COc2cccc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)c2)cc1 39769828 VGVHPQNRDXFRDX-SXOMAYOGSA-N 404.598 5.495 0 50 HKAA CC(C)(C)c1cc([C@H](O)CN2C3=NCCCN3c3ccccc32)cc(C(C)(C)C)c1O 253470611 PHZWGDUNMDHYAL-JOCHJYFZSA-N 421.585 5.107 0 50 HKAA 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 256547564 CZDKQKOAHAICSF-GEBQEAJPSA-N 402.663 6.360 0 50 HKAA 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 257349528 OSPYNJYSTBNWEX-PGAJIAHISA-N 402.707 7.859 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349690 QIHXSWPLWOYYST-LKFVBLGYSA-N 402.663 6.648 0 50 HKAA FC(F)(F)c1cnc(SCc2noc(-c3ccccc3Cl)n2)c(Cl)c1 1875255897 ZZMCXOHJAULMRK-UHFFFAOYSA-N 406.216 5.750 0 50 HKAA COc1cccc(C[C@H](NS(=O)(=O)CC2CCC(C)(C)CC2)c2ccccc2)c1 1875343820 VSWDAYJHWSMKMX-QHCPKHFHSA-N 415.599 5.115 0 50 HKAA Clc1cc(Cl)c2nc(CN(Cc3ccccc3)[C@H]3CCCC34CCC4)cn2c1 1875357875 ZZACZJGUWJAXDB-NRFANRHFSA-N 414.380 6.366 0 50 HKAA Cc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCC3 628609 LTEOELOAMSYZLS-UHFFFAOYSA-N 407.923 5.012 0 50 HKAA COc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1Cl 1065548 FYNINZZKECYJEE-UHFFFAOYSA-N 405.928 5.301 0 50 HKAA O=C(Nc1ccccc1Br)c1cc(-c2cccs2)nc2ccccc12 1200886 MRRXSDGVWQMJAK-UHFFFAOYSA-N 409.308 5.978 0 50 HKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1sc2ccccc2c1Cl 1844935 DNRKRPKFXQMCFI-UHFFFAOYSA-N 420.946 7.084 0 50 HKAA Cc1nc2sc(C(=O)N(c3ccccc3)c3ccccc3)c(N)c2c(C)c1Cl 2192011 GULUKYFCNQIKPQ-UHFFFAOYSA-N 407.926 6.127 0 50 HKAA CC(C)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12 2227177 XVBFEBRBJVZLJN-UHFFFAOYSA-N 418.718 6.131 0 50 HKAA CC(C)c1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1 2714824 INNRMBNSKIJUSH-UHFFFAOYSA-N 404.517 6.955 0 50 HKAA Cc1ccccc1CSCCNC(=O)c1ccc(CSc2ccccc2)cc1 2817610 NVQDSCCHFUYFRB-UHFFFAOYSA-N 407.604 5.951 0 50 HKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Nc2ccccc2)cc1 2850438 NFRRWAAVSPLPRO-HNNXBMFYSA-N 411.299 5.599 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)oc2cc1C 2980871 GFNTVJPHGBEDQC-UHFFFAOYSA-N 421.294 6.126 0 50 HKAA Cc1ccccc1NP(=O)(Oc1ccccc1Cl)Oc1ccccc1Cl 3123397 QOWDJFJBAJMOEN-UHFFFAOYSA-N 408.221 6.980 0 50 HKAA O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12 3938693 JAMULYFATHSZJM-UHFFFAOYSA-N 413.498 5.665 0 50 HKAA in-vivo CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 5820240 HHENOUDBWKNPAB-BNCSLUSBSA-N 400.603 6.401 0 50 HKAA biogenic,in-vitro O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC[C@H](c2ccccc2)C1 13594823 UZIZJBJOFUMODC-INIZCTEOSA-N 414.864 5.066 0 50 HKAA 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 257356621 JJFYNCJHSCTBPW-XEEXGENJSA-N 400.647 6.424 0 50 HKAA CN(Cc1ncc(-c2ccccc2)[nH]1)Cc1ccc(Br)c2cccnc12 328593453 VCPVNTILNYNUQP-UHFFFAOYSA-N 407.315 5.019 0 50 HKAA 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@]12C 390822441 YEYCQJVCAMFWCO-JWSUMXJSSA-N 414.674 7.569 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)COc4cc(C)cc(C)c4)ccc3o2)cc1 1158378 XOTJXVBHOLOZBZ-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA COc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2C)cc1 1176814 GYMOPIIHMWBBGJ-UHFFFAOYSA-N 403.301 5.142 0 50 HKAA CCCc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccccc1 1186441 XXYDSTVLHORRMA-UHFFFAOYSA-N 401.329 5.777 0 50 HKAA CC(C)c1ccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1 1206765 QAQXTBAIBJXMIS-UHFFFAOYSA-N 422.550 5.029 0 50 HKAA COc1ccc(-c2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1 1225457 SJVXCIWWQKONJA-UHFFFAOYSA-N 406.283 5.812 0 50 HKAA CCCC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1769097 WOTDPWCMFFOPRB-UHFFFAOYSA-N 420.383 5.926 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc(-c3nc4cccnc4o3)cc2)cc1Cl 2980752 QJDPDFVDGJWYSR-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA CCCOc1cccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c1 2987014 NSAHFSSMVTZDDI-UHFFFAOYSA-N 416.852 5.274 0 50 HKAA O=C(N[C@@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1 3010963 NDLZAGWLZPLJBG-GFCCVEGCSA-N 402.492 5.125 0 50 HKAA COc1cc(CN2CC=C(c3ccc(F)cc3)CC2)ccc1OCc1ccccc1 4985365 GYVZZFHJHVQFME-UHFFFAOYSA-N 403.497 5.703 0 50 HKAA CC(=O)Oc1c(Br)cc(Cl)cc1/C=C/c1ccc2ccccc2n1 4998880 RSLBOGAQAVTFKK-VQHVLOKHSA-N 402.675 5.746 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccccc2O)n1-c1ccc(Br)cc1 8830828 SCHJBXNRNUAUDY-NTEUORMPSA-N 419.278 5.024 0 50 HKAA CCCCc1ccc(NC(=O)C23C[C@@H]4C[C@H](C2)CC(n2cnc(Cl)n2)(C4)C3)cc1 13882267 SLZOIJGFWZVJJJ-WVKNIADZSA-N 412.965 5.208 0 50 HKAA CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)c1ccc(F)cc1 19745518 DLCXAUSKMXUUSD-UHFFFAOYSA-N 421.447 5.015 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(Cl)cc4)c3n2)s1 20604600 HJTPDJZAVPQQIH-UHFFFAOYSA-N 421.875 6.497 0 50 HKAA Fc1ccc(/C=C/CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 67513951 KMVOURLFAWILSH-GQCTYLIASA-N 407.577 5.391 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@H](C1CCCCC1)O2 100720630 OFLFWKSYDDEGJF-PXNSSMCTSA-N 401.304 5.492 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](Oc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118915826 QGVHXFRFMBIZJE-LEGGPIDXSA-N 422.653 7.581 0 50 HKAA 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 253497605 WQLVFSAGQJTQCK-ZPMHHCQQSA-N 414.630 5.714 0 50 HKAA CC(C)(CNC(=O)c1cc(C(F)(F)F)ccc1F)c1coc(-c2ccccc2)n1 1875315874 KZSGTXMVPAWRSZ-UHFFFAOYSA-N 406.379 5.207 0 50 HKAA COc1c(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)ccc(Cl)c1Cl 1875324484 AJASYBQIZPEIJD-UHFFFAOYSA-N 408.306 5.470 0 50 HKAA Cc1cccc2nc(N3CC[C@H](C)[C@H]3CNC(=O)CC(C)(C)C3CCCCC3)oc12 1875336451 DWJQUHDAQXQIHJ-LAUBAEHRSA-N 411.590 5.464 0 50 HKAA c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccncc3)cc2)c2ccccc2)cc1 2088617679 UYEWTPRIHOZPSO-UHFFFAOYSA-N 409.532 7.756 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cccc(SC)c3)c3ccccc3n2)s1 651167 UAILHFXYJKLKID-UHFFFAOYSA-N 404.560 6.500 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)ccc1Cl 1207015 SZZXCUHVXTZYLG-UHFFFAOYSA-N 408.841 5.180 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)c4cc(Cl)ccc4Cl)ccc3O)nc2c1 1207557 SLIVDHIMGWKISW-UHFFFAOYSA-N 413.260 6.068 0 50 HKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2Br)c2ccccc2)cc1C 1839970 AZRFKOPTTWSEOQ-QFIPXVFZSA-N 423.306 5.847 0 50 HKAA c1ccc(C(Sc2nnc(-c3ccco3)n2-c2ccccc2)c2ccccc2)cc1 2318220 MIIANXLDIFOQKH-UHFFFAOYSA-N 409.514 6.409 0 50 HKAA COC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@H](c1ccccc1)C2 2761565 PDRSHNSWPIRNEH-KRWDZBQOSA-N 405.519 5.368 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)s1 2773124 QKEAQXCCKYTQLK-UHFFFAOYSA-N 421.547 5.301 0 50 HKAA CC(C)C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 2848251 SLOXWXNFNFOTCO-UHFFFAOYSA-N 420.896 5.418 0 50 HKAA Cc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2cccc(Cl)c2)cc1 2969953 PFIRLQMLQPBDIH-UHFFFAOYSA-N 412.880 5.200 0 50 HKAA aggregator CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4912067 WAFAWBXZEOKJAN-KRWDZBQOSA-N 407.897 5.348 0 50 HKAA aggregator Cc1ccccc1NC(=O)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 5102158 SJGOEXRKPJLBHQ-UHFFFAOYSA-N 400.507 5.671 0 50 HKAA O=C(c1ccoc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12431304 GCZZTMRIWKMYLQ-OAQYLSRUSA-N 410.395 5.568 0 50 HKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1 20602764 DPYMMEZHCXXVEZ-UHFFFAOYSA-N 411.883 6.608 0 50 HKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(-c3ccc4c(c3)OCO4)noc2n1 20616843 TYKCIPXQWAOZEZ-UHFFFAOYSA-N 414.339 5.313 0 50 HKAA O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCC[C@H]1c1cccs1 33012275 RKQXRMZQCOILTF-HNNXBMFYSA-N 403.301 5.143 0 50 HKAA CC(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@@H](C)CCC[C@H](C)CCCC(C)C 38141549 PRAKJMSDJKAYCZ-CSBHBGLHSA-N 422.826 11.084 0 50 HKAA biogenic,in-man CCOc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccccc4[C@H]3C2)cc1 248381170 SIHCEYRKVAWZGQ-VWNXMTODSA-N 404.897 5.981 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253598154 UKRMXWMCDFUMQY-ZKAUBRROSA-N 412.702 8.233 0 50 HKAA Cc1ccc2cccc(C(=O)N[C@@H](CC(=O)O)c3ccc(-c4ccccc4)cc3)c2n1 2325852832 VFTKFHNXBOEBCY-QHCPKHFHSA-N 410.473 5.156 0 50 HKAA Cc1ccc(OCC(=O)Nc2sc(-c3ccccc3)nc2C)c2c1[C@@H](C)CC2=O 2325866671 VVAFLAHKWZRFKD-AWEZNQCLSA-N 406.507 5.134 0 50 HKAA O=C1CSC2=NC3=C(CCc4ccccc43)[C@@H](c3ccc(Cl)cc3Cl)N12 1016705 IGQXSMIJQWRRTP-LJQANCHMSA-N 401.318 5.337 0 50 HKAA Cc1nc(N[C@H](C)Cc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 1123441 BMFIKSXBIPTDIP-CQSZACIVSA-N 418.566 5.442 0 50 HKAA O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1cccc(Cl)c1Cl 1409708 GBBFLKVUKYTOTQ-UHFFFAOYSA-N 417.683 5.633 0 50 HKAA Cc1ccc(-c2cc(C(=O)Oc3ccc(Cl)cc3Cl)c3cc(C)ccc3n2)cc1 2079456 NLWNFILYFVKLKJ-UHFFFAOYSA-N 422.311 7.045 0 50 HKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(Br)cc2F)c1 2644355 DOYPWJUOKFTUGO-UHFFFAOYSA-N 419.250 5.024 0 50 HKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1ccccc1C(N)=O 2757189 DNJJXBNROBMVCH-UHFFFAOYSA-N 415.880 5.215 0 50 HKAA S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 2978738 ZNDLFRPNYPRXNW-UHFFFAOYSA-N 415.389 6.502 0 50 HKAA CCc1ccc(Oc2coc3cc(OC(=O)c4cccc(F)c4)ccc3c2=O)cc1 4043295 LMKDYZIWODELDZ-UHFFFAOYSA-N 404.393 5.506 0 50 HKAA CCOC(=O)C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1Cl 4653472 HUAHXYJYAPMVQQ-MRXNPFEDSA-N 400.689 5.071 0 50 HKAA CC(C)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 4855545 RREZUQNEGLKHFS-HSZRJFAPSA-N 410.473 5.057 0 50 HKAA O=C(c1cc(-c2cccc(Br)c2)nc2ccc(Cl)cc12)N1CCCC1 5048769 NPFXIDLPZFZLCH-UHFFFAOYSA-N 415.718 5.554 0 50 HKAA Oc1cc(O)c2sc3nc(C(F)(F)F)cc(C45CC6CC(CC(C6)C4)C5)c3c2n1 12428274 PTOCZGBKOBCWIR-UHFFFAOYSA-N 420.456 5.742 0 50 HKAA FC(F)(F)c1ccc(-c2noc(CN3CCCC[C@@H]3CCc3ccccn3)n2)cc1 12434957 NAZQVEXJKDVNNF-LJQANCHMSA-N 416.447 5.138 0 50 HKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(Br)cc3)c2C)c1 13331471 HDGJBIBBUPHAFW-UHFFFAOYSA-N 413.319 5.263 0 50 HKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1 20615171 CIQOZZNWCLBXAJ-UHFFFAOYSA-N 407.420 5.594 0 50 HKAA Cc1cc(C)cc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 101888054 RJVJXGZFKKXPOI-XDZVQPMWSA-N 407.513 5.546 0 50 HKAA CCN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)Cc1ccccc1 148965529 NFBDSPLUOKUCKB-UHFFFAOYSA-N 414.578 6.013 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1csc(OC)n1 169745208 JCZRGWAGRPABLT-UHFFFAOYSA-N 404.208 5.208 0 50 HKAA O=C(CN1CC[C@H](c2ccccc2)C1)N1c2ccccc2Sc2ccc(Cl)cc21 227144436 NMVDDTWZIMUWJQ-SFHVURJKSA-N 420.965 5.959 0 50 HKAA O=C(c1[nH]ccc1-c1c(Cl)cccc1Cl)N(CCC(F)(F)F)C1CCC1 328597442 HGNQUXDGWNUJHS-UHFFFAOYSA-N 405.247 5.936 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc(Cl)cc3)cc12 637426 CUSCAXUTBSICBS-UHFFFAOYSA-N 422.843 5.202 0 50 HKAA COc1cccc2c1N(C(=O)c1ccc(F)cc1)C(C)(C)c1ssc(=S)c1-2 666138 OTOZJZLUXFGZSW-UHFFFAOYSA-N 417.552 6.249 0 50 HKAA COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1 1139388 HXHRYNDOCAEFMT-HAVVHWLPSA-N 414.505 5.013 0 50 HKAA COc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(OC)cc1Cl 1880173 XQNHNEKVGQKPLJ-UHFFFAOYSA-N 418.704 5.462 0 50 HKAA C[C@@H](Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C(=O)c1ccccc1 2101451 GYMMHQDFFIJDGY-OAHLLOKOSA-N 404.849 5.764 0 50 HKAA biogenic CCCCOC(=O)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 2747020 NCJAYNVUTHTBNH-UHFFFAOYSA-N 410.695 5.312 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2cc(C)ccc2C(C)C)c1 2836717 MTIQRQJIFAJMQN-UHFFFAOYSA-N 402.922 5.528 0 50 HKAA O=C(CSCc1cccc(Br)c1)Nc1cccc(C(F)(F)F)c1 2964393 FBWVTXHZHWCOEB-UHFFFAOYSA-N 404.251 5.340 0 50 HKAA Cc1nc(-c2ccccc2)sc1C(=O)Nc1ccc(-c2cn3ccccc3n2)cc1 4034010 NOAQKIQVMOSODI-UHFFFAOYSA-N 410.502 5.686 0 50 HKAA COc1ccccc1-n1c(/C=C/c2cn(C)c3ccccc23)nc2ccccc2c1=O 4663165 ZWNIANBRROBNPF-FOCLMDBBSA-N 407.473 5.056 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(OCC)c(Cl)c2)cc1OC 4905067 OMSKUYLYSCYUHS-UHFFFAOYSA-N 404.894 5.128 0 50 HKAA O=C(Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1)c1cccs1 5016760 FGYCAUATKGROJM-UHFFFAOYSA-N 402.850 5.720 0 50 HKAA CC(=O)c1ccc(-c2ccc3c4c(ccc3c2)O[C@@H](CNC(=O)C(C)(C)C)C4)s1 14987358 HKJGFPDKWKCCJK-QGZVFWFLSA-N 407.535 5.237 0 50 HKAA FC(F)c1cc(-c2ccc3c(c2)OCO3)nc2c1c(C1CC1)nn2-c1ccccc1 20615295 QABDTBGEWCDJNB-UHFFFAOYSA-N 405.404 5.631 0 50 HKAA O=C(Nc1ccc(Br)cc1)Nc1ccc2c3c(cccc13)-c1ccccc1-2 25559253 KWQSWVQJAZXFGR-UHFFFAOYSA-N 415.290 6.894 0 50 HKAA COc1cc(F)ccc1NC(=O)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 225411625 SSNGMAQWCWJKPC-INIZCTEOSA-N 414.424 5.175 0 50 HKAA CC(C)[C@H](C(=O)N[C@@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccnc1 225491817 FGZVKCHYFBHYPP-MBSDFSHPSA-N 416.525 5.343 0 50 HKAA Cc1cccc(C(=O)N2N=C(c3ccco3)C[C@@H]2c2ccccc2Br)c1 328596850 AVJQDWVLZVUDEN-LJQANCHMSA-N 409.283 5.342 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@H]1c1c(-c2ccc(Cl)cc2Cl)n(C)c2ccccc12 334163080 KZOUUHXRIDQGLZ-XOBRGWDASA-N 415.364 6.614 0 50 HKAA Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H]4C[C@H]4c4cccs4)cc3)n2)s1 1857798709 ZXORRTZOGYLNOB-HZPDHXFCSA-N 407.520 5.577 0 50 HKAA O=C(N=c1cc[nH]c2ccc(Oc3ccccc3)cc12)c1cnc([C@@H]2CCCO2)s1 2325776697 MWMJZNQIQGZBHI-FQEVSTJZSA-N 417.490 5.009 0 50 HKAA O=C(CSc1nnnn1C1CCCCC1)N1c2ccccc2Sc2ccccc21 870324 YNQWKKRODBZDDL-UHFFFAOYSA-N 423.567 5.100 0 50 HKAA aggregator Cc1cccc(C)c1OCc1nnc(SCC(=O)Nc2cccc3ccccc23)o1 1101093 IFHGEHRAJXLOFH-UHFFFAOYSA-N 419.506 5.149 0 50 HKAA COc1ccc2c(c1)[C@H](OC(C)=O)C(C)(C)[C@@H](c1cccc(Br)c1)N2 1171055 LQTWEDIOPZUNFV-MOPGFXCFSA-N 404.304 5.255 0 50 HKAA COc1ccc(CNCC[C@@H](c2ccccc2)c2ccc(OC(C)C)cc2)cc1OC 1799507 ZWAQPQWYVAMZOD-VWLOTQADSA-N 419.565 5.803 0 50 HKAA biogenic C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccc2ccccc12 2285662 OCXQYKQQAWYZNV-FQRUVTKNSA-N 406.529 6.361 0 50 HKAA COc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Nc4ccccc4)cc3)c2c1 2327475 UADQHAHYVYJHDE-UHFFFAOYSA-N 416.550 5.449 0 50 HKAA CC(C)(C)[C@@H]1CCc2c(C(=O)Nc3nnc(C4CCCCC4)s3)csc2C1 2749581 YUUXLJJJSPKRHF-CQSZACIVSA-N 403.617 6.051 0 50 HKAA CCOC(=O)c1ccc(COC(=O)c2ccc(CNc3ccccc3C)cc2)cc1 2751256 NWJCHIIBMQHHMH-UHFFFAOYSA-N 403.478 5.141 0 50 HKAA CCCOc1c(Cl)cc(C(=O)Nc2ccccc2Br)cc1OCC 2865940 UIUWLHUBWZKPHK-UHFFFAOYSA-N 412.711 5.542 0 50 HKAA COc1ccccc1NP(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963436 BQEVSZIOSZJVDK-UHFFFAOYSA-N 424.220 6.680 0 50 HKAA CCNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CC[C@H](C(C)(C)C)C2 2985423 ADOFKNIJDHMXRJ-AWEZNQCLSA-N 418.990 5.555 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(OC)cc2)cc1 4309645 UHOWCOKHCPMTAJ-LADGPHEKSA-N 420.896 5.600 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCC2 4427339 GAIXKXQJDBMEAC-UHFFFAOYSA-N 412.338 5.753 0 50 HKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1ccc(OC)cc1)C2 4912574 RURLGFWSNKIQSB-LJQANCHMSA-N 423.553 5.626 0 50 HKAA COc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(OC)c1OC 4953160 HQCCUMZIRWXIEW-UHFFFAOYSA-N 412.489 5.855 0 50 HKAA CCCCCc1ccc(OCCCC[n+]2ccc3ccccc3c2)c(CCCCC)c1 5503165 WNOWQSHHRBMXOA-UHFFFAOYSA-N 418.645 7.452 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2Cl)cc1 12196022 IHYQKMQDWLIEQQ-IFMALSPDSA-N 413.279 6.375 0 50 HKAA CC(C)=CCc1cc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)ccc1O 14780926 HTAZIHDXIUPDQP-UHFFFAOYSA-N 406.478 5.594 0 50 HKAA biogenic,in-vitro Fc1cccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 25583001 DKRJXBYZGLTOTL-UNMCSNQZSA-N 423.285 5.831 0 50 HKAA O=C(Nc1cc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12)C1CCCCC1 40402987 UWEIQVQNNLVOEI-UHFFFAOYSA-N 414.336 6.804 0 50 HKAA in-vivo CC(C)(CO)[C@@H](NC(=O)Nc1ccc(COc2ccccc2)cc1)c1cccs1 253424457 GKOMZELKDPVVLU-NRFANRHFSA-N 410.539 5.208 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(C)C[C@H](O)CCC4=C3CC[C@@]12C 253497685 FELLPOABMUOGQB-LRUAZNEKSA-N 402.663 6.504 0 50 HKAA Cc1cc(C)n(-c2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)n1 752115 WRMIQALMXJQLRS-UHFFFAOYSA-N 405.299 5.376 0 50 HKAA Cc1nn(Cc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C)c1Cl 1069214 MHRVFFYMNOABCV-UHFFFAOYSA-N 407.823 5.473 0 50 HKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2Cl)c1C 1109137 GLRDLSUGQQDITL-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA CCCc1sc(NC(=O)c2ccc(F)cc2)nc1-c1ccc(Br)cc1 1186273 DMBRMFFATQLBSP-UHFFFAOYSA-N 419.319 5.917 0 50 HKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c(C)c1 1211720 AQXREFVZDVZUQA-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)c(Br)c1 1215773 UNLCRDUIWWRKOU-UHFFFAOYSA-N 411.299 5.519 0 50 HKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 2074859 ZRRDVDPZLHQERW-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA Fc1ccccc1CSc1nnc2c(n1)OC1(CCCCC1)Nc1ccccc1-2 2087222 TZLGBHNSYSYBDQ-UHFFFAOYSA-N 408.502 5.435 0 50 HKAA biogenic Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CC[C@@H](C)C3)c1 2810983 DNAGBMUFUGVJGO-QGZVFWFLSA-N 410.583 5.450 0 50 HKAA O=C(/C(=C/c1ccccc1Cl)c1ccccc1)N1CCN(c2ccccc2F)CC1 4819039 ZDCXZGNHBRHHAZ-DYTRJAOYSA-N 420.915 5.369 0 50 HKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccnc2)nc2c(C)cccc12 6789527 VNSVSJUDHBBZFT-UHFFFAOYSA-N 417.490 5.014 0 50 HKAA C(=C/c1nn2c(-c3ccccc3)nnc2s1)\c1ccc2c(-c3ccccc3)onc2c1 9594246 PXTZMXZQHWTOLR-WYMLVPIESA-N 421.485 5.831 0 50 HKAA O=C(CC[C@@H]1CCCN(C(=O)c2cccs2)C1)Nc1ccc(C(F)(F)F)cc1 14951644 TVHIRFWYCGJXJM-AWEZNQCLSA-N 410.461 5.038 0 50 HKAA O=C(c1csc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20149427 UDSJKYZCLRGBLU-UHFFFAOYSA-N 412.558 5.449 0 50 HKAA CC[C@@H](C(=O)Nc1cccc(Cl)c1)n1ccc(C(=O)Nc2cccc(Cl)c2)n1 20617688 QUQMDLKJSWHXIY-SFHVURJKSA-N 417.296 5.032 0 50 HKAA COc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1OCc1ccccc1 23281888 BCKRTKONUQWCAZ-UHFFFAOYSA-N 422.956 5.250 0 50 HKAA COC(=O)c1cc2ccccc2cc1NC(=O)OCC1c2ccccc2-c2ccccc21 97756864 RWPLECQAJMPGJB-UHFFFAOYSA-N 423.468 5.987 0 50 HKAA C[C@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1C2(c1ccccc1)c1ccccc1 101342504 OXXHSRIFRQTWCT-NZQKXSOJSA-N 422.311 5.489 0 50 HKAA CCn1ccnc1[C@H](CCc1ccccc1)OC(=O)CCc1ncc(C(C)(C)C)o1 225389706 YBMNYIAAQUWVTL-IBGZPJMESA-N 409.530 5.038 0 50 HKAA CCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CC[C@H](CCC)CC4)cc3F)cc2)CC1 245189319 SRJLZDPWUSOULH-LWPGTKICSA-N 420.656 9.641 0 50 HKAA COc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1Br 307041638 PAVPSQXQAYHBRR-UHFFFAOYSA-N 402.285 5.134 0 50 HKAA CCc1cccc(CC)c1NC(=O)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305960 NZYHCADJIFWVFM-HXUWFJFHSA-N 404.476 6.589 0 50 HKAA COc1cc(Nc2csc(C(c3ccccc3)c3ccccc3)n2)cc(OC)c1 2100482261 MKCWCZCYHHDPTA-UHFFFAOYSA-N 402.519 6.084 0 50 HKAA COCCC[C@H](c1ccc(Cl)cc1)c1noc(-c2ccc3c(c2)CCC[C@@H]3N)n1 2325821819 CWYLOJQNGMJPQD-RTWAWAEBSA-N 411.933 5.285 0 50 HKAA CCCc1ccc(S(=O)(=O)Nc2cc(CC(C)(C)C)nn2-c2ccccc2)s1 2325842058 NEODPFWPACAXMS-UHFFFAOYSA-N 417.600 5.276 0 50 HKAA CC[C@H](Sc1nc2ccc(NC(C)=O)cc2s1)C(=O)Nc1ccc(Cl)cc1 679236 VNXDMTCGDHYTPV-INIZCTEOSA-N 419.959 5.418 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1cc2ccccc2o1 1176335 VWHPUDXVFLECDM-UHFFFAOYSA-N 413.458 5.368 0 50 HKAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1Cl 1179832 PEAGYCWZUSWLPJ-KCRWFKQWSA-N 413.904 5.435 0 50 HKAA Cc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1C 1181376 ZZBCWSXPASWRQG-UHFFFAOYSA-N 413.340 5.346 0 50 HKAA Cc1sc(NC(=O)c2cccc(Cl)c2Cl)nc1-c1ccc(CC(C)C)cc1 2749641 XWINWVXMXFOBBD-UHFFFAOYSA-N 419.377 6.876 0 50 HKAA COc1ccc(CCC(=O)Nc2nc(-c3cccc(Br)c3)cs2)cc1 2761862 KQAZLYUFNRAUAC-UHFFFAOYSA-N 417.328 5.153 0 50 HKAA CCCc1nc2c(Cl)cc(Cl)cc2c(=O)n1-c1ccccc1C(F)(F)F 2820371 ZNUOCNJBSYCANX-UHFFFAOYSA-N 401.215 5.664 0 50 HKAA O=C(Nc1ccccc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 3005439 KIKWUAHPXUDUMB-UHFFFAOYSA-N 413.527 6.339 0 50 HKAA O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1 3086362 YKRGQLGNAQIWQW-UHFFFAOYSA-N 405.517 5.754 0 50 HKAA Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)C1c2ccccc2Oc2ccccc21 4179951 ZRTZWUHONCHQGS-GGAORHGYSA-N 410.517 5.067 0 50 HKAA CC[C@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12)c1ccccc1 5048341 RPSPVXQWPXBRIM-NRFANRHFSA-N 401.897 5.831 0 50 HKAA c1cc(CN2CCC(c3[nH]ncc3-c3ccc4ccccc4c3)CC2)c2c(c1)OCO2 11785163 VGAMUWVXXJXDQX-UHFFFAOYSA-N 411.505 5.338 0 50 HKAA COc1cccc([C@@H]2CCN(Cc3ccc4c(c3)OCO4)c3ccccc3S2)c1 12040402 ROSRLXHBMOEVER-QHCPKHFHSA-N 405.519 5.668 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccc(OC)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 12192578 UHOWCOKHCPMTAJ-VWNXMTODSA-N 420.896 5.600 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2cccc(O)c2)CC1 12299540 IHPKQVOMDDPVHF-UHFFFAOYSA-N 420.484 5.174 0 50 HKAA O=C(c1ccc(Cl)cc1OC1CCN(C2CCCCC2)CC1)N1CCCCC1 12373078 DCVKREHHPZCEIM-UHFFFAOYSA-N 404.982 5.142 0 50 HKAA CC[C@H](NCc1cn(-c2ccc(C)cc2)nc1-c1ccc(F)cc1)c1ccncc1 15066551 ZZGMUVHAGABPFU-DEOSSOPVSA-N 400.501 5.623 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)Oc1ccc2ccc(=O)oc2c1 38337286 LPIXSKJJCANUQD-QNEBEIHSSA-N 422.565 7.288 0 50 HKAA in-vitro O=C1O[C@@]2(c3ccc(O)cc3Oc3cc(Oc4ccc(O)cc4)ccc32)c2ccccc21 44682032 NPOSMYDPUKBGQL-AREMUKBSSA-N 424.408 5.458 0 50 HKAA in-vitro FC(F)(F)c1cc(NC[C@@H]2CCCO[C@@H]2c2ccccc2)nc(-c2cccnc2)n1 170629635 SEBXYLRCQUNBQB-OXJNMPFZSA-N 414.431 5.137 0 50 HKAA C[C@H](c1nc2ccccc2[nH]1)N1CC(O)=C(c2nc(-c3ccccc3)cs2)C1=N 252484827 GIZCPQQTBOPRCW-CYBMUJFWSA-N 401.495 5.010 0 50 HKAA Oc1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)cc1 263620197 VZLBRNASPRXZAW-UHFFFAOYSA-N 405.522 7.517 0 50 HKAA O=C(Nc1nc(SCc2ccccc2)ns1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775976951 RXAVCDVOEYVNGZ-CVEARBPZSA-N 401.944 5.226 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 673947 DDRSZUUAUJASSI-WBVHZDCISA-N 420.822 5.449 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br 951608 LKBDLYJYWRIFNT-WUXMJOGZSA-N 415.331 5.100 0 50 HKAA Cc1cc(Br)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1159175 HZAIEHZDZGKYNH-UHFFFAOYSA-N 422.628 5.447 0 50 HKAA CSc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 2886633 JDKPMVOKSRYHJJ-UHFFFAOYSA-N 401.578 5.502 0 50 HKAA CCCCCOc1ccccc1NC(=O)O[C@@H](COCCCC)CN(CC)CC 4566949 DUKDRYPATYUSIB-HXUWFJFHSA-N 408.583 5.331 0 50 HKAA Cc1ccc(-c2ccc(C(=O)Nc3cccc(-c4nc5ncccc5o4)c3)o2)cc1C 4758061 HBPHBUXEWDFJCJ-UHFFFAOYSA-N 409.445 6.019 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccoc4C)CC3)cc2)c1 12760464 AFFUUSDMSIKYCZ-UHFFFAOYSA-N 402.494 5.054 0 50 HKAA CC(=O)c1cccc(NC(=O)Nc2ccc(Br)cc2Br)c1 20311004 NVBYNIWJSJPMTF-UHFFFAOYSA-N 412.081 5.058 0 50 HKAA COc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)c3ccccn3)no2)cc1 28293744 ATYTYYBTTGHIGP-UHFFFAOYSA-N 419.868 5.246 0 50 HKAA CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)(C)C)CO2)=N1 95100131 FIJNPJIMVUCDHH-FGZHOGPDSA-N 405.542 5.423 0 50 HKAA CCN(CC)c1ccc2cc(/C=C/C3=[N+](C)c4ccccc4C3(C)C)c(=O)oc2c1 95909203 XPKDBFZWFRWOQX-UHFFFAOYSA-N 401.530 5.359 0 50 HKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@H]1c1ccccc12 254515158 WKKQGHSXCFJKSR-IQASAZKTSA-N 406.136 5.164 0 50 HKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 713746 KVMLEDCPNBHZLR-HXUWFJFHSA-N 409.283 5.229 0 50 HKAA COc1cccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)c1 859614 UHGJYYIORCDXPE-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 1169771 SLQBIZSUCSJBMU-UHFFFAOYSA-N 419.481 5.323 0 50 HKAA O=C(N[C@H](Nc1ccccc1F)C(Cl)(Cl)Cl)c1cccc2ccccc12 2672848 CNPHJPPGVHJFIW-SFHVURJKSA-N 411.691 5.517 0 50 HKAA O=C(NCc1ccc(-c2ccc(Cl)cc2Cl)o1)c1cc(F)c(F)cc1Cl 2812250 OXPHKXWPCPKPIA-UHFFFAOYSA-N 416.638 6.115 0 50 HKAA O=C(CSCc1ccccc1Br)Nc1ccc(C(F)(F)F)cc1 2854495 CYQWYKYSRHZNDY-UHFFFAOYSA-N 404.251 5.340 0 50 HKAA Cc1ccc(NC(=O)COc2ccccc2C(=O)NC2CCCCCCC2)c(C)c1 2862685 DAYFCJPSXAMORP-UHFFFAOYSA-N 408.542 5.164 0 50 HKAA O=C(CSc1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3s2)cc1 2865925 XZVFZWLSYBXTHD-UHFFFAOYSA-N 424.978 6.025 0 50 HKAA O=C(Nc1cccc(Br)c1)c1ccc(CSCc2ccccc2)cc1 2958328 GXYRKDHMFKEQRW-UHFFFAOYSA-N 412.352 6.135 0 50 HKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1F 2980087 TWGHAMGYPDHKFR-UHFFFAOYSA-N 400.862 5.398 0 50 HKAA O[C@@H](COc1ccccc1Br)CN(C1CCCCC1)C1CCCCC1 2993271 HOQDVCBJSMMTBK-LJQANCHMSA-N 410.396 5.156 0 50 HKAA COc1ccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1 4542707 WEXVTOFNFOKOML-UHFFFAOYSA-N 400.272 5.289 0 50 HKAA CCCCOCCSCCSCCSCCSCCOCCCC 5420396 UVXXPEPKOSECEH-UHFFFAOYSA-N 414.768 5.553 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3)[nH]c2c1 8558697 LYBGDMMKCIIQJP-UHFFFAOYSA-N 406.283 5.553 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3)s2)cc1 8766729 KLMFEUCHOSAWBY-UHFFFAOYSA-N 404.948 5.577 0 50 HKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1cccc(C(F)(F)F)c1)CC2 11980449 WFVBRGZIYXNXMR-NRFANRHFSA-N 420.519 5.314 0 50 HKAA CN(Cc1nc2ccccc2o1)C(=O)c1ccc2oc(CCc3ccccc3)nc2c1 12226282 OGHUKDWCUZSZPI-UHFFFAOYSA-N 411.461 5.026 0 50 HKAA Cc1ccc(CN2CCC(CN(C)Cc3ccc([C@H]4CCCCO4)s3)CC2)o1 12707058 AWMWBDQHGOCWFA-JOCHJYFZSA-N 402.604 5.235 0 50 HKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C(=O)CCC(F)(F)F)C1 12751207 SHKFKTCOJOQRNU-KRWDZBQOSA-N 407.407 5.257 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@H]1CCn1ccnc1 19952418 QXVNOJUOKGPTOA-NRFANRHFSA-N 400.526 5.445 0 50 HKAA Cc1cc(C)c([C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1 142950152 FXYABDYHWSWJEO-XMMPIXPASA-N 415.489 5.276 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1csc(OCC)n1 169745211 NBICALVSSSYBKT-UHFFFAOYSA-N 418.235 5.598 0 50 HKAA Cc1cc(C)c(NC(=O)N2CCSC[C@@H]2c2cccc(C(F)(F)F)c2)c(C)c1 170600033 KTHYTZPADAANFL-GOSISDBHSA-N 408.489 5.953 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccccc1Cl)[C@H]2O 253498626 XRVKATFJHJNMOP-PSXFGUIWSA-N 413.001 6.018 0 50 HKAA CC(C)(CNC(=O)c1cc(F)cc(C(F)(F)F)c1)c1coc(-c2ccccc2)n1 1875315944 OICZNUSTNJKBMS-UHFFFAOYSA-N 406.379 5.207 0 50 HKAA CCc1cccc(CC)c1-n1ccnc1SCc1cc(F)ccc1OC(F)F 1875341472 USFWJNIFHQGGNO-UHFFFAOYSA-N 406.473 6.030 0 50 HKAA CCN1CCN(C(=O)CCc2nc3cc(C(F)(F)F)ccc3s2)c2ccccc21 2325776345 BJCUSHJDDRXJLO-UHFFFAOYSA-N 419.472 5.121 0 50 HKAA O=C(CCn1cnc2ccccc21)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 2325873728 QYOYQMZBJDHELX-UHFFFAOYSA-N 414.534 5.198 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)C(C)(C)C)sc3c2CC[C@H](C)C3)cc1 722376 KONAVACNRMLKCL-ZDUSSCGKSA-N 400.544 5.118 0 50 HKAA COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccccc3Cl)no2)c1 1062149 LHCHRFZQWUTBOY-UHFFFAOYSA-N 405.841 5.318 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc2ccccc12 1175071 AKOOUKBKQYBSGI-UHFFFAOYSA-N 423.497 5.775 0 50 HKAA CCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(Br)cc2)C1=O 1180619 BUJBNNMQIIPYFI-BOPFTXTBSA-N 418.312 5.084 0 50 HKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccco1 1213401 QRNQXIYWCRABPB-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2 2920327 NRAHEMFKQYSLRP-FQEVSTJZSA-N 424.526 5.038 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccc(Cl)c1Cl 2982682 JSIKEQNXPUWBNT-UHFFFAOYSA-N 415.301 6.228 0 50 HKAA O[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](Oc1ccccc1)n1nnc2ccccc21 5491103 JRAUCXXRLYFHFF-UIOOFZCWSA-N 407.473 5.410 0 50 HKAA CCC[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 5591429 GPOHDEGIIXLODR-PKOBYXMFSA-N 405.723 5.772 0 50 HKAA COc1ccc([C@@H](N2CCCCC2)[P@](=O)(c2ccccc2)N2CCCCC2)cc1 5661669 IMOVVWMXAMCKHN-PWUYWRBVSA-N 412.514 5.269 0 50 HKAA O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3ccc(Br)cc3)c2)o1 9235839 NVMQOENEVCNRES-UHFFFAOYSA-N 419.658 5.532 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2c[nH]nc2C2CCCCC2)C1)Nc1ccccc1F 11935399 JFIDVALOTPEFJZ-SFHVURJKSA-N 412.553 5.227 0 50 HKAA Cc1c([C@H](C)NCc2cnn(-c3ccc(Cl)cc3)c2)cnn1-c1cccc(F)c1 12074231 CPCSKGAUPDMUJV-HNNXBMFYSA-N 409.896 5.010 0 50 HKAA COc1cccc([C@H]2CCN(Cc3cccc(OC)c3OC)c3ccccc3S2)c1 15003743 YUZMFKVNGVMDKJ-HSZRJFAPSA-N 421.562 5.956 0 50 HKAA COc1ccc(NC(=O)CCC2CCN(Cc3ccc(Cl)s3)CC2)c(OC)c1 15070038 ZIGFSFDMNFRGBF-UHFFFAOYSA-N 422.978 5.050 0 50 HKAA COc1ccc(OC)c([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)c1 25583149 HVKNKCULPYIGIA-ZJSXRUAMSA-N 404.441 5.085 0 50 HKAA O=C(O)[C@@H]1CC[C@@H]2CCCC[C@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 250843084 GRMBEHUFNDWEDS-FNVCAUGXSA-N 405.494 5.043 0 50 HKAA Cc1ccc(N2C(=O)CC[C@H](c3nc(-c4ccncc4)no3)[C@H]2c2cccs2)cc1 253418827 AKYVQCMHSYKIDX-RXVVDRJESA-N 416.506 5.153 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)C[C@H](c1ccsc1)n1cccc1 263588741 XWRQUSZHVMDIKX-FGZHOGPDSA-N 419.550 5.213 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1Cl)[C@@H]2O 1857513961 XRVKATFJHJNMOP-DVZFAUHNSA-N 413.001 6.018 0 50 HKAA COC(=O)[C@@H](Nc1ccc(OCc2cccc(Cl)c2)cc1C)c1ccc(F)cc1 1875268830 BHFTVJMYUWDXAD-QFIPXVFZSA-N 413.876 5.693 0 50 HKAA Cc1c(C(=O)COC(=O)c2ccc3c(c2)nc(C)n3C2CC2)sc2ccccc12 2325862087 IQXISVDUNCCCMQ-UHFFFAOYSA-N 404.491 5.242 0 50 HKAA Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2c3c(sc2n1)CCCC3 947706 CITRHEULFQCEQO-UHFFFAOYSA-N 403.960 5.263 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 1142331 IGRLJLBLQCVEOX-UHFFFAOYSA-N 422.912 5.910 0 50 HKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1166779 ZGTUSGXGPLTDJZ-UHFFFAOYSA-N 412.449 5.126 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(Br)o1 1198774 DGIIFMCPYZETTE-UHFFFAOYSA-N 413.296 5.880 0 50 HKAA CCN(CC)c1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2063989 RXDCRKLKNLJLKJ-UHFFFAOYSA-N 402.361 6.162 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)NC(C)(C)COC(=O)Nc1cc(Cl)ccc1C 2162009 QWTKZAXGWCGJKQ-UHFFFAOYSA-N 424.328 5.759 0 50 HKAA Cc1c(C)c(C)c(CSCCC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1C 2531682 AIBLSEIKFUYTRD-UHFFFAOYSA-N 402.603 7.402 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3nc(C)c(C)s3)c3ccccc3n2)cc1OC 2737794 AQEXXNNERHOLMN-UHFFFAOYSA-N 419.506 5.245 0 50 HKAA O=C(Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1cccnc1 2865849 HNOCJTLGFQCKJV-UHFFFAOYSA-N 400.290 5.917 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(OCC)cc1)Nc1ccccc1-2 2911249 KFQRAXPCRCQHJO-HXUWFJFHSA-N 408.527 5.333 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3C)nc2c1 2930547 FUAUTNGXZGPJEP-UKTHLTGXSA-N 402.881 6.417 0 50 HKAA CCCc1sc(N(C(=O)CC)c2ccc3ccccc3c2)nc1-c1ccccc1 4985802 CMDSSXUHNKSVIH-UHFFFAOYSA-N 400.547 6.991 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 5798787 FIBXGSPJKITCJR-UHFFFAOYSA-N 401.466 5.339 0 50 HKAA O=C1N(Cc2cccc(Cl)c2)C[C@@H]2C[C@@H](c3cc4ccccc4o3)N3CCC[C@@]123 12194928 YNXMJNCWBDBKPH-WXVUKLJWSA-N 406.913 5.024 0 50 HKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 12380915 XWOMOZDSUZRXDM-MRXNPFEDSA-N 424.953 5.389 0 50 HKAA O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1 13831338 RDTDWGQDFJPTPD-UHFFFAOYSA-N 413.403 5.331 0 50 HKAA in-vivo CCc1cc(-c2n[nH]c(C)c2-c2ccc(F)cc2)c(O)cc1OCc1ccccc1 104499173 YTOLENAAWKKOOH-UHFFFAOYSA-N 402.469 6.038 0 50 HKAA Cc1sc(NC(=O)c2cc3ccccc3nc2O)nc1-c1ccc2c(c1)CCC2 464087909 POWPYMABESPFDR-UHFFFAOYSA-N 401.491 5.113 0 50 HKAA C[C@H]1CC[C@H](NCc2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccccc21 2325878294 KIBJEYRCGUWIJV-AOMKIAJQSA-N 412.455 6.621 0 50 HKAA Cc1cc(-c2nc3cc(NC(=O)Cc4ccccc4)ccc3o2)ccc1Br 1173039 RHRRKHXBLNFJTR-UHFFFAOYSA-N 421.294 5.747 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)COc4ccccc4C)c3)nc2c1 1216641 SEPURBWESSPKAM-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA CC(C)(C)c1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc(C(C)(C)C)c1O 2069080 BJKLKIMDEPHVMV-WOJGMQOQSA-N 421.493 5.060 0 50 HKAA O=C(Nc1nnc(Cc2ccccc2)s1)c1cc(-c2ccccc2)nc2ccccc12 2734692 MFZLKZPSNXJSDD-UHFFFAOYSA-N 422.513 5.596 0 50 HKAA CCOc1cc(C=O)c(Br)cc1OCc1ccc(Cl)cc1Cl 2764884 WBHCNMNEHJXDDX-UHFFFAOYSA-N 404.087 5.546 0 50 HKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c1C 2816921 BUDRDGXYOINMSN-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA Cc1cc(C)cc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c1 2858021 VNGKTXLCSOFLOH-UHFFFAOYSA-N 400.522 6.106 0 50 HKAA CC(C)Oc1ccc(CNC(=O)C[C@H](c2ccccc2)c2cc(Cl)ccc2O)cc1 2867436 GKTLATIRVIDXLX-JOCHJYFZSA-N 423.940 5.671 0 50 HKAA CCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(OC)c4)n3)cc2)cc1 2904256 UQGXOQNQGVZKGP-UHFFFAOYSA-N 416.477 5.877 0 50 HKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)COc2ccccc2Cl)cc1 3655289 AOWSLILGZHYHHL-UHFFFAOYSA-N 419.864 5.643 0 50 HKAA CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3cc(Cl)cc(Cl)c3O)oc2c1O 4535335 XUEJGXYKPLKYAJ-UHFFFAOYSA-N 408.325 6.808 0 50 HKAA Cc1ccc(C(C)C)c(OCCNC(=O)c2ccccc2CCc2ccccc2)c1 4694424 FWHNZHJHYCPTGT-UHFFFAOYSA-N 401.550 5.712 0 50 HKAA CCOc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1 5408575 QGZNWTOJSAQJAC-OAQYLSRUSA-N 407.491 5.410 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@H](C)Oc2ccc(C)cc2C)sc2c1CC[C@H](C)C2 5979953 GJQOQRMFAZCUFX-HOCLYGCPSA-N 415.555 5.072 0 50 HKAA O[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@H](c2ccccc2)[C@@]1(O)c1ccccc1 6618381 FTSXSXLOHBZBNZ-QPDVFSJASA-N 406.525 5.733 0 50 HKAA CCCOc1ccc(-c2cc(C(=O)N(C)C)c3cc(Br)ccc3n2)cc1 6636290 JVGJFCWHPYHYQR-UHFFFAOYSA-N 413.315 5.155 0 50 HKAA CCOc1cc2c(cc1OCC)[C@@H](c1ccccc1OCc1ccccc1)CC(=O)N2 7342051 HRQXRZNEENTOII-HXUWFJFHSA-N 417.505 5.537 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C(C)C)s2)c1 9066290 YHILLNIATNBSCH-UHFFFAOYSA-N 412.515 5.202 0 50 HKAA Cc1c(CN2CCC[C@@H](CNC(=O)c3cccc4ccccc34)C2)[nH]c2ccccc12 11843799 MBUOMMBMPPBSAH-FQEVSTJZSA-N 411.549 5.272 0 50 HKAA COc1ccc([C@H]2CCN(Cc3c(F)cccc3F)c3c(C)cccc3S2)cc1 11981235 DMGDZICCEJXAGT-JOCHJYFZSA-N 411.517 6.526 0 50 HKAA S=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccn(Cc2ccccc2Cl)n1 13330965 JWSVBOMYIRWXJG-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1ccccc1C(F)(F)F)C2 15006532 PFLLGZVDLVANPN-UHFFFAOYSA-N 405.441 5.534 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2ccc3nccnc3c2)C1 15066939 NWVBPXBUDALNJY-HSZRJFAPSA-N 421.500 5.032 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(C)cc3)n2)cc1 28064523 AELMIOASZLIZIP-QFIPXVFZSA-N 415.587 6.844 0 50 HKAA O=C(c1ccc(Br)cc1)N(Cc1cccc2ccccc12)c1ccccn1 1857798968 ICOFFDZYKGQZME-UHFFFAOYSA-N 417.306 5.844 0 50 HKAA FC(F)(F)c1ccc(=N[C@H](CC2CCCC2)c2ccccc2)[nH]c1C(F)(F)F 1875342951 AUAGBNREOADRSE-MRXNPFEDSA-N 402.382 6.275 0 50 HKAA Cc1sc2nc(-c3ccccn3)nc(N(C[C@@H](C)O)C3CC3)c2c1-c1ccccc1 2325868865 NPTQSEBYFUXRBQ-OAHLLOKOSA-N 416.550 5.078 0 50 HKAA CC[C@@H](Cc1ccc(F)cc1)NC(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239314 GRMGHOIVUIFQQS-AHWVRZQESA-N 422.519 5.124 0 50 HKAA COc1cccc(OC)c1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 1112546 IHDRREMQLZABDK-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA CC[C@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12 1209159 KQHPXXOTNFLYAT-INIZCTEOSA-N 416.447 5.128 0 50 HKAA Cc1cccc2c(C(=O)N3CCC(Cc4ccccc4)CC3)cc(-c3cccnc3)nc12 1460243 TVFBUXTUGVOEJN-UHFFFAOYSA-N 421.544 5.700 0 50 HKAA Cc1cc(Br)c(OC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 2167842 IXMWXLPFRIQGAP-UHFFFAOYSA-N 422.628 6.349 0 50 HKAA Cc1ccc2c(c1)N(C(=O)CSc1ncn[nH]1)C(C)(C)c1ssc(=S)c1-2 2317847 QWNWDLHBLVRJJV-UHFFFAOYSA-N 420.610 5.007 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCc4cc(OC)c(OC)cc4C3)ccc21 2490538 OUMYMLMAXJTLHH-UHFFFAOYSA-N 400.522 5.390 0 50 HKAA O=C(Nc1cccc(Cl)c1)C(Cc1ccccc1)C(=O)Nc1cccc(Cl)c1 2882895 ODFWSNXOYXUTKK-UHFFFAOYSA-N 413.304 5.430 0 50 HKAA COc1ccccc1-c1cc(C(=O)NCCc2ccc(Cl)cc2)c2ccccc2n1 5048501 GMZAQVWODSQCTD-UHFFFAOYSA-N 416.908 5.536 0 50 HKAA CCn1ncc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccc(C)cc23)c1C 6490064 RWYKZJYMXVGHPC-UHFFFAOYSA-N 412.537 5.282 0 50 HKAA Fc1ccccc1-n1ncc2c1CCC[C@@H]2NCc1c[nH]nc1-c1ccc(Cl)cc1 12444615 VGBRVGAVQKSQOE-FQEVSTJZSA-N 421.907 5.222 0 50 HKAA CC(C)n1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)CCO3)cn1 12701956 GNISEHPPGFBLPQ-AREMUKBSSA-N 412.537 5.028 0 50 HKAA O=C1CC[C@@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccccc1 334163468 UAERHDABZWMCAV-QFIPXVFZSA-N 400.909 6.352 0 50 HKAA COC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1ccc(OC)cc1 648364 FGLZZFHTFRBDND-UHFFFAOYSA-N 409.507 5.586 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)Nc1ccccc1 670697 XGVQTAKDWILESR-UHFFFAOYSA-N 415.276 5.263 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)o1 885912 LLNZVRCHUHIFMZ-UHFFFAOYSA-N 410.223 5.068 0 50 HKAA aggregator CCOc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C)C3)cc1 972548 HEYASOHIAHKPBZ-CQSZACIVSA-N 424.522 5.369 0 50 HKAA CC(C)(C)c1ccc2oc(CCCCc3nc4cc(C(C)(C)C)ccc4o3)nc2c1 2065928 XXZUBRDQRVBUHJ-UHFFFAOYSA-N 404.554 7.129 0 50 HKAA COc1ccc(C(=O)C[C@@H](C(C)C)[C@@H](C=C(C)C)C(=O)c2ccc(OC)cc2)cc1 2883908 AONJIZKDDQFWRD-BJKOFHAPSA-N 408.538 6.014 0 50 HKAA biogenic O=C(Nc1nnc(SCc2ccccc2)s1)c1ccc(-c2ccccc2F)o1 4821112 BJIAOFIKVFPMKB-UHFFFAOYSA-N 411.483 5.482 0 50 HKAA COc1ccc(CNc2nc(C(Cl)(Cl)Cl)nc3c(OC)cccc23)cc1 5050521 JERLADRZOOVWSG-UHFFFAOYSA-N 412.704 5.086 0 50 HKAA CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4ccccc4c3)=NN12 5092995 VFAWGBCDSAPHQM-RUZDIDTESA-N 411.549 5.585 0 50 HKAA 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 8234229 WQLVFSAGQJTQCK-CAKNJAFZSA-N 414.630 5.714 0 50 HKAA biogenic,in-vitro CC(C)c1nc2cc(C(=O)N[C@H](c3ccncc3)c3ccc(Cl)cc3)ccc2o1 11665038 PEKHRMCEGLDIGI-NRFANRHFSA-N 405.885 5.519 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1)Nc1ccccc1F 11953682 REEZGRCYMGNAPZ-MRXNPFEDSA-N 408.439 5.475 0 50 HKAA Clc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c1 12194467 GAEHUSRNWGAWOS-RSXGOPAZSA-N 410.904 6.736 0 50 HKAA O=C(O)C1(CCCCOc2ccc(OCCCCC3(C(=O)O)CCC3)cc2)CCC1 25974786 RSWCSEPYNHFPCS-UHFFFAOYSA-N 418.530 5.295 0 50 HKAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc(C)c(C)c3)on2)N2CCCC2)cc1 32623102 XIMLNAAVEGHERU-DEOSSOPVSA-N 417.553 5.088 0 50 HKAA O=C(C1CCCCC1)N1N=C(c2ccco2)C[C@@H]1c1cccc(Br)c1 170615282 IPEYCYRURHRZNV-GOSISDBHSA-N 401.304 5.300 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@@H](C4CC4)C3)c12 490189051 YSMCGEQKDPNCDV-OAHLLOKOSA-N 415.415 5.089 0 50 HKAA Cc1cc(Oc2ccc(CNC(=O)c3oc4ccccc4c3C)cc2)ccc1Cl 1857800861 XLGRDGSFRVAYAS-UHFFFAOYSA-N 405.881 6.425 0 50 HKAA CN(C(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C)c1cc(Cl)c(O)c(Cl)c1 1875389632 VYUYINZYINYNMS-UHFFFAOYSA-N 406.353 6.325 0 50 HKAA CCOc1ccc(-c2nc(COC(=O)Cc3ccc4cnccc4c3)cs2)cc1 2325852327 ZZCRQRMNSAOILJ-UHFFFAOYSA-N 404.491 5.043 0 50 HKAA COc1ccc(Cl)cc1NC(=O)[C@@]12CC[C@@](C)(c3nc4ccccc4nc31)C2(C)C 1020380 VZEUSNXHMWPBRL-BJKOFHAPSA-N 421.928 5.260 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)oc2cc1C 1170142 YSOOYDLFAWXOEW-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)COc4ccc(OC)cc4)ccc3o2)cc1 1207666 VSKRHHPIDCVYBO-UHFFFAOYSA-N 402.450 5.083 0 50 HKAA Cc1nn([S@](=O)c2ccc3ccccc3c2)c(C)c1Sc1ccc(Cl)cc1 1465096 RSXBPMZLFGZZBX-MHZLTWQESA-N 412.967 6.029 0 50 HKAA CC(C)c1ccccc1NC(=O)CSc1nnc(SCc2ccccc2)s1 1474807 AEXDKPGEZYICBJ-UHFFFAOYSA-N 415.609 5.685 0 50 HKAA CCOc1ccc(-c2csc3ncn(Cc4c(F)cccc4Cl)c(=O)c23)cc1 1913479 OIIKHFFKJJYHRO-UHFFFAOYSA-N 414.889 5.365 0 50 HKAA O=C(Oc1cc(-c2ccc(Cl)cc2)c2oc(=O)sc2c1)c1ccccc1Cl 2824653 IWLBREZGLJYGOD-UHFFFAOYSA-N 417.269 6.048 0 50 HKAA Nc1nc(SCc2ccc(Br)cc2)nc2sc3c(c12)CCCCC3 2910517 NPHGWPLZLLULEH-UHFFFAOYSA-N 420.401 5.597 0 50 HKAA O=c1c(CN2CC=C(c3ccc(F)cc3)CC2)coc2c(Cl)cc(Cl)cc12 5673206 LLICZBYZJGQUEJ-UHFFFAOYSA-N 404.268 5.528 0 50 HKAA Nc1c(C(=O)c2ccccc2)sc(Nc2ccccc2)c1C(=O)Nc1ccccc1 71769373 AHCMHTMSCANZJO-UHFFFAOYSA-N 413.502 5.557 0 50 HKAA Cc1cccc(-c2cn[nH]c2C2CCN(C(=O)c3ccccc3OC(F)F)CC2)c1 77358214 UKUASIOEFBAWFT-UHFFFAOYSA-N 411.452 5.006 0 50 HKAA COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@H]2[C@@H]3c2ccccc2)cc1 254866581 MLHWUXUTDHHXKI-CAQDGQBVSA-N 419.322 5.385 0 50 HKAA O=C(Nc1cccc(Oc2ncc(Br)cn2)c1)Nc1ccccc1Cl 431404300 TWHBAQDAAQPOKQ-UHFFFAOYSA-N 419.666 5.329 0 50 HKAA C[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@@H](O)C3)CCC[C@@]21C)C(C)(C)O 584566795 BPKAHTKRCLCHEA-KOXXWOLJSA-N 416.646 5.561 0 50 HKAA O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 864603 FVDORDOEAJRSRY-UJKMTWAASA-N 420.295 5.390 0 50 HKAA O=C(OCC(=O)c1ccccc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 992873 GDRFTYSOMMUKPM-UHFFFAOYSA-N 418.836 5.097 0 50 HKAA O=C(CSc1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3o2)cc1 1070699 WRQMZVWRATWLIH-UHFFFAOYSA-N 408.910 5.557 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C)c2)cc1OC 1128272 WWKKDQYDLJSVPU-UHFFFAOYSA-N 413.477 5.117 0 50 HKAA COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1 1154230 AFXLHBRQFXVKKF-AWEZNQCLSA-N 412.580 5.716 0 50 HKAA Cc1cc(=O)oc2cc(OC(=O)c3sc4cc(Cl)ccc4c3Cl)ccc12 1169866 IHPDOWRBVCYNHB-UHFFFAOYSA-N 405.258 5.842 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)sc2c1 1208085 ZXCIRHJORKEEDC-UHFFFAOYSA-N 402.475 5.295 0 50 HKAA Fc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 2073740 WBVPERRIVPBGPD-NRFANRHFSA-N 416.481 5.473 0 50 HKAA Cc1ccccc1NC(=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 2861007 NPBGYSKRAMBXAT-UHFFFAOYSA-N 420.512 6.018 0 50 HKAA CC(=O)Oc1ccc2ccccc2c1[C@@H](NC(=O)Cc1ccccc1)c1ccccc1 2872997 GXOGKKIFMLZWLU-MHZLTWQESA-N 409.485 5.213 0 50 HKAA O=C(CSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(Br)cc1 2881241 XHVFXJFEODOIHV-UHFFFAOYSA-N 409.692 5.128 0 50 HKAA Cc1c(C)c(C)c(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)c(C)c1C 2902082 DHFQCHZFIBDKNY-UHFFFAOYSA-N 420.940 6.387 0 50 HKAA COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)cc1OCc1ccccc1 4985701 VLRBSIRKSQHOLQ-UHFFFAOYSA-N 403.497 5.703 0 50 HKAA O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1cccc(Cc2ccccc2)c1O 5737241 URRDYNXMSVHBOV-UHFFFAOYSA-N 406.696 6.196 0 50 HKAA CC(C)N(Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)Cc1nccn1C 12317313 UZJKTXKXJFMWDV-UHFFFAOYSA-N 415.541 5.024 0 50 HKAA CC(C)c1cc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)no1 12570555 NKJCRTCBRZFFPH-IBGZPJMESA-N 420.484 5.339 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 18250674 PQAUGJLQCACEJE-UHFFFAOYSA-N 403.894 5.876 0 50 HKAA biogenic,in-vitro COc1ccc(CN2CCOc3c(cc(-c4ccc(SC)cc4)cc3OC)C2)cc1 55071950 FKXUZSHTIIBFSL-UHFFFAOYSA-N 421.562 5.487 0 50 HKAA COc1cccc(-c2c([C@H]3CCC(=O)N3Cc3ccccc3)c3ccccc3n2C)c1 334163476 UGLARHODCBYSDN-XMMPIXPASA-N 410.517 5.718 0 50 HKAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N(C)[C@H]3C[C@H]4C[C@@H](O)C[C@H]4C3)c2c1 1704348096 CVCRVGXCTQWPJW-FGYAAKKASA-N 419.521 5.120 0 50 HKAA O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc(-c2ccc(F)c(F)c2)on1 1775974992 ANKFAZSPWAOGKS-UHFFFAOYSA-N 424.378 5.481 0 50 HKAA C[C@@](O)(C(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc2ccccc12)C(F)(F)F 2325853299 KZPMMPFGMARLSS-AZUAARDMSA-N 407.819 5.012 0 50 HKAA Cc1ccccc1[C@H](NS(=O)(=O)c1cc2sc(C(=O)O)cc2s1)C(C)(C)C 2325877621 VXEPUNBDGQOJNV-KRWDZBQOSA-N 423.581 5.035 0 50 HKAA COc1cccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1 824657 BGLSOFRVASDQKE-QGZVFWFLSA-N 415.320 5.583 0 50 HKAA Cc1ccc(C)c(NC(=O)c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)c1 936538 MNIAVGCJESRSBN-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA CCc1ccc(C(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc1 1023176 WCZPFOLQBDSITO-UHFFFAOYSA-N 403.301 5.037 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1Cl 1167509 BLAJOBANSVSVSG-UHFFFAOYSA-N 402.837 6.455 0 50 HKAA O=C1OC(c2ccccc2)=NC1=C1C=C(c2ccccc2)SC(c2ccccc2)=C1 2026767 RSBHOLGAOUTXMM-UHFFFAOYSA-N 407.494 6.073 0 50 HKAA COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc(C)c1-c1ccc(OC)cc1 2764257 KFFDQZAGSDEJDG-UHFFFAOYSA-N 410.495 5.471 0 50 HKAA COc1ccc(OCc2ccccc2)c(/C=C2/N=C(c3ccccc3Cl)OC2=O)c1 2823849 ISRCSBZSHXUZAE-KGENOOAVSA-N 419.864 5.272 0 50 HKAA FC(F)(F)c1ccccc1NC(=S)Nc1ccc(OCc2ccccc2)cc1 2857175 GEPRVRWCEBOBQF-UHFFFAOYSA-N 402.441 6.093 0 50 HKAA COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1 2863778 IJWKHSKUJISHMW-QGZVFWFLSA-N 424.928 5.217 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccccc1Br 2883009 NCLRZXNTOWXCRL-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)c1 2979564 ZGUOVBJKPDTHIC-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA C[C@H](CNC(=O)C(c1ccccc1)c1ccccc1)OC12CC3CC(CC(C3)C1)C2 4687156 QQTSWTSOISODCW-WXLHYIFQSA-N 403.566 5.309 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 6569100 SGNBVLSWZMBQTH-ZRUUVFCLSA-N 400.691 7.635 0 50 HKAA endogenous,in-man COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@H]3c1ccccc1C 13961570 WEPBVKSWRMOKOA-VWLOTQADSA-N 417.553 5.475 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 17091317 PYFOWBSKGTXAMW-UHFFFAOYSA-N 418.246 5.366 0 50 HKAA CCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 253499768 HHENOUDBWKNPAB-PGFVUPFDSA-N 400.603 6.401 0 50 HKAA biogenic O=C(C[C@@H](c1ccsc1)n1cccc1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 263588085 OXJVBTVQAXVVKB-RTWAWAEBSA-N 404.539 5.159 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@@H]3c3cccs3)n2)cc1 1857798492 JENHVJBPGGJDIZ-ROUUACIJSA-N 401.491 5.516 0 50 HKAA O[C@H](c1ccccc1)[C@@H](NCc1csc(-c2ccc(Cl)cc2)n1)c1ccccc1 1875317286 TWWMYTWHBZELFF-XZOQPEGZSA-N 420.965 6.028 0 50 HKAA C[C@H](CCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1ccccc1 1875335650 AUAOSMVLUNLDAR-MRXNPFEDSA-N 402.519 6.191 0 50 HKAA O=C(Nc1ccccc1Br)c1sc2cccc(Cl)c2c1Cl 648229 KGERBLOXSSPSPY-UHFFFAOYSA-N 401.112 6.223 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCCC3)cc1 659402 BIOPJJZTFJVTBS-UHFFFAOYSA-N 420.534 5.530 0 50 HKAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(Cl)cc3)C[C@H]21 826883 WXNMIVKTOHSPND-HXUWFJFHSA-N 418.880 5.583 0 50 HKAA biogenic Cc1nc(SCC(=O)Nc2ccc3ccccc3c2)c2c3c(sc2n1)CCCC3 952413 GWQOFFOSXQDWLU-UHFFFAOYSA-N 419.575 5.763 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)CSc1nc2ccccc2s1 1105124 SEQUZIYCYFCTJD-UHFFFAOYSA-N 407.358 5.406 0 50 HKAA COc1cc(SC)ccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(F)cc1 1108298 YXKYYDULMVMBHU-UHFFFAOYSA-N 410.470 5.061 0 50 HKAA Cc1nc(NC(=O)c2ccccc2)sc1-c1csc(NCCc2ccccc2)n1 1123879 PPQKDRLIGDVOGR-UHFFFAOYSA-N 420.563 5.482 0 50 HKAA aggregator Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1 1174482 YNXMZKKFOZCFBK-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA Nc1c(C(=O)Nc2cccc(F)c2)sc2nc3c(c(-c4ccco4)c12)CCCC3 1177486 ILQAYHPBBGSCEU-UHFFFAOYSA-N 407.470 5.409 0 50 HKAA COc1ccccc1NC(=O)Nc1ccc(N(c2ccccc2)c2ccccc2)cc1 2172498 CAIWARKAQTYWHQ-UHFFFAOYSA-N 409.489 6.809 0 50 HKAA Cc1ccc(CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1 4981214 ZQXUTGINLOARTO-UHFFFAOYSA-N 405.954 6.497 0 50 HKAA Cc1c(C(=O)N2CCCCCC2)sc2ncnc(N[C@H](C)c3cccs3)c12 12207645 SEZWXOPCKFWDPE-CQSZACIVSA-N 400.573 5.251 0 50 HKAA CN(Cc1ccco1)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 12300931 XGTJKLDRYBEMSE-UHFFFAOYSA-N 418.965 5.095 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](c1ccccc1)O2 13616687 BIGXTADTKUVWKZ-XLIONFOSSA-N 411.324 5.753 0 50 HKAA COc1ccc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)cc1 15008924 VBTHNINXKPBQGU-UHFFFAOYSA-N 410.568 5.240 0 50 HKAA O=C(Nc1cccc(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19597049 IYKKGYSQUZEAGE-UHFFFAOYSA-N 405.929 5.279 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Br)c1)O[C@@H]1CCCC[C@@H]21 169678557 BWNAZAWQUGLOEV-RRMPHLOHSA-N 403.316 5.612 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)O[C@@H]1CCCC[C@@H]21 169678601 ONNBSYIGYVFIKL-RRMPHLOHSA-N 403.316 5.612 0 50 HKAA O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2cc1-c1nc2ccccc2s1 2667111 XBRXEBSKMCOYCC-UHFFFAOYSA-N 419.889 6.302 0 50 HKAA biogenic CC(=O)Nc1ccc2nc(NC(=O)c3cccc(OCc4ccccc4)c3)sc2c1 2861972 DSRMJKIMVMDKPR-UHFFFAOYSA-N 417.490 5.086 0 50 HKAA COc1ccccc1NC(=O)c1cc(-c2ccccc2Cl)nc2ccc(C)cc12 2867744 KJICYQYTFHGKMK-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2ccc(Br)cc2)cc1 3130471 ZHHWALNIGBKGCH-UHFFFAOYSA-N 407.355 6.091 0 50 HKAA Cc1cc(I)ccc1NC(=O)Nc1ccc(Cl)cc1Cl 3156241 OZCQOQLEYZPIMW-UHFFFAOYSA-N 421.065 5.550 0 50 HKAA FC(F)(F)c1cccc(N2C(=S)N=C(Nc3ccccc3)C23CCCCC3)c1 5428441 CPQMLLBUWBWZEV-UHFFFAOYSA-N 403.473 6.024 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1)Nc1ccccc1F 12001113 DAYFCHOHLHLMRW-INIZCTEOSA-N 408.439 5.475 0 50 HKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1C1(CCCC1)O2 25576638 LIJKRHBQMNUOKK-QFIPXVFZSA-N 423.343 6.960 0 50 HKAA CO[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 36371703 YLJFYUPNPBFGPI-AZSAOGCPSA-N 414.674 7.222 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1csc(C=O)n1 169794621 SWNXZUKRZWHDGZ-UHFFFAOYSA-N 402.192 5.012 0 50 HKAA c1ccc(C23N=NC(c4ccccc4)([C@H]4c5ccccc5[C@H]42)[C@H]2c4ccccc4[C@H]23)cc1 216329033 ZGICMEIBGZXTNZ-VVSIUNMJSA-N 410.520 7.019 0 50 HKAA CSCC[C@@H](NC(=O)CC1(n2cccc2)CCCCC1)c1nc2ccccc2n1C 252571325 XTWWXKCAILZNGZ-HXUWFJFHSA-N 424.614 5.035 0 50 HKAA CO[C@@H]1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]34)[C@@]2(C)CC1 257348455 FRZGUFBZIFOIRD-ZETWWWAOSA-N 414.718 8.289 0 50 HKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1 641395 NRHNTNMBNZODJZ-UHFFFAOYSA-N 419.051 5.127 0 50 HKAA in-vitro Cc1cc2c(cc1C)N(C(=O)CN1CCCCC1)C(C)(C)c1ssc(=S)c1-2 841628 WHPCVWJKCRXIDC-UHFFFAOYSA-N 418.653 5.891 0 50 HKAA COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)ccc4C)coc3c2)cc1 948964 XEHFVCAQGLETHQ-UHFFFAOYSA-N 416.429 5.430 0 50 HKAA biogenic O=C(CSCC(=O)Nc1ccccc1C(F)(F)F)Nc1ccc2ccccc2c1 1153375 SKQCRFAUVYRGJV-UHFFFAOYSA-N 418.440 5.169 0 50 HKAA Cc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1214119 OHXQERGPLOREAK-QHCPKHFHSA-N 412.938 5.745 0 50 HKAA c1ccc(-c2onc3ccc(Sc4ccc5noc(-c6ccccc6)c5c4)cc23)cc1 2229901 LKUZMRMJARTKEG-UHFFFAOYSA-N 420.493 7.454 0 50 HKAA CCOc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2cccc(C)c2)cc1 2714935 ZAZSOPVTWSFCOA-UHFFFAOYSA-N 420.516 6.538 0 50 HKAA Cc1cc(Br)ccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2840167 BXMDIBKZFITFMJ-FQEVSTJZSA-N 412.352 6.230 0 50 HKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1 2868126 MEYZDXFFLJPHAY-UHFFFAOYSA-N 415.880 5.766 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(C)s3)C2)cc1 11769107 ZRBVKUMGUJJNLJ-HXUWFJFHSA-N 420.578 5.583 0 50 HKAA CC[C@H](NC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1)c1ccncc1 11821894 UDDDMEZOKHPZKC-IBGZPJMESA-N 405.885 5.348 0 50 HKAA CC1(C)C[C@H](CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)CCO1 12223692 BADLQIGWBVNWQW-QGZVFWFLSA-N 410.961 5.115 0 50 HKAA O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)o1)C12CC3CC(CC(C3)C1)C2 12428504 RXEWOVBYKWBSHY-UHFFFAOYSA-N 423.365 5.921 0 50 HKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(-c4ccc5c(c4)OCCO5)nc32)cc1 20604752 QMSZZCZTFBDMPB-UHFFFAOYSA-N 415.346 5.017 0 50 HKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)C/C=C2/[C@H]3C[C@@H]([C@H]2C)C3(C)C)c(C(C)C)c1 102319702 GAYUDWYUSXHAAU-ANNBQZCPSA-N 416.671 7.069 0 50 HKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4[C@@H](C)CCC(=O)O)[C@@H]3CC[C@@H]2C1 118915794 FCQRLHQHKFKTQE-XBMYGRBOSA-N 418.618 6.078 0 50 HKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)nc1-c1ccc(C)cc1 1857799056 LUKZNTVPVSEJGP-ZWKOTPCHSA-N 421.522 5.429 0 50 HKAA COc1ccc(-c2oc(C)cc2C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)cc1 2325748586 QWKYRNZTMYOQEP-UHFFFAOYSA-N 413.477 5.069 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1ccc2ccccc2c1)c1cnoc1Cc1ccccc1 2325825662 YPCMMWFPAMEWHM-MHZLTWQESA-N 418.496 5.938 0 50 HKAA O=C(Nc1ccc(C(=O)OCc2ccc(Br)cc2)cc1)c1ccccc1 992916 RPTWBFVMGKWMBC-UHFFFAOYSA-N 410.267 5.058 0 50 HKAA CC(C)(C)C(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1068452 FDUNIGDXWSVNDP-UHFFFAOYSA-N 411.571 5.096 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc(Br)c1 1216616 BLAAAXMHTCBXDW-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA CC(=O)NC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl 1592597 MCSLBZGLEIGWTI-UHFFFAOYSA-N 411.543 5.743 0 50 HKAA CCOP(=O)(OCC)[C@@H](Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1 2870293 WCVPKQIJKAJDCT-QGZVFWFLSA-N 404.230 6.076 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1Cl 2884357 HDQFPSZTFCUJQT-QMMMGPOBSA-N 423.521 5.815 0 50 HKAA CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1ccc(OC)cc1 4814959 WSSTUQXTCYDMED-QFIPXVFZSA-N 405.475 6.632 0 50 HKAA Cc1c(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)[nH]c2c(C)cccc12 12439391 DMWUPEYBOHIFEE-LJQANCHMSA-N 407.533 5.555 0 50 HKAA Fc1cccc(CN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1 20776590 DHUQTMSUPORZCX-QHCPKHFHSA-N 424.523 5.724 0 50 HKAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN([C@H]1CCc3ccccc3C1)C2 20995906 NSFSBQDLIOZJFV-QHCPKHFHSA-N 415.533 5.123 0 50 HKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1)c1cccc(F)c1 55526919 JCFJXYSOMXGRIO-UHFFFAOYSA-N 423.919 5.054 0 50 HKAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@]12C 253609839 VIBBLWWRIXYIGT-IFGTXILSSA-N 402.619 6.194 0 50 HKAA CO[C@@H]1CCC[C@H]1c1nc(-c2ccccc2C(F)F)nn1-c1ccc2nc(C)[nH]c2c1 1875341290 NRRSWNFJTKJPJN-YLJYHZDGSA-N 423.467 5.339 0 50 HKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccccc1OC 676288 FMTIXVWHEHZVPT-UHFFFAOYSA-N 415.898 5.506 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(OC(F)(F)F)cc1 718933 PMDJFNLIPNDQAZ-UHFFFAOYSA-N 414.742 5.593 0 50 HKAA Cc1nc2n(Cc3ccccc3)c3ccccc3n2c1[C@H](O)C(Cl)(Cl)Cl 854902 SIJGFDNYEZUSDF-KRWDZBQOSA-N 408.716 5.049 0 50 HKAA CCOc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)c1 998747 YSBFBVCIHKVKID-UHFFFAOYSA-N 412.445 5.282 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1185962 YVFIRWYDYHXXIH-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCC2 1218930 RLLQPFXNVYVIKI-UHFFFAOYSA-N 417.745 5.106 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)o2)no1 1423440 YHFKWYIJNJJOMM-ZETCQYMHSA-N 404.047 5.539 0 50 HKAA O=C(NCc1ccccc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2082010 GIDIUDCWZQCYLN-UHFFFAOYSA-N 407.300 6.139 0 50 HKAA COC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)sc2c1CCCC2 2707279 IHBADBQXFTUANN-VQHVLOKHSA-N 410.322 5.372 0 50 HKAA Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)cc1C 2813469 OLZSJWNJOHBXBR-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA C[C@@H]1CN(C(=O)c2ccc(C(C)(C)C)cc2)CCN1C(=O)c1ccc(C(C)(C)C)cc1 2979540 SLKXPPVJNPLWKX-LJQANCHMSA-N 420.597 5.268 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1 4036433 HZFLKGBTYDTOFI-UHFFFAOYSA-N 406.532 5.586 0 50 HKAA aggregator COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(F)c2)c(OC)c1 4587484 CZTRGYISBUPDJZ-JOCHJYFZSA-N 410.876 5.852 0 50 HKAA O=C(Nc1ccc(F)cc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 4709346 GQEUYLIIOUXLMV-UHFFFAOYSA-N 406.844 5.304 0 50 HKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@H](c1ccc(OCC)cc1)C2 4912693 QDMKZODRCOGDTP-LJQANCHMSA-N 417.505 5.094 0 50 HKAA COc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1OCc1ccccc1 4988068 GLEUPKCYTMEQNJ-UHFFFAOYSA-N 401.550 5.729 0 50 HKAA Cc1cccc2c1N(C)C(=O)C2(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 4998325 KGGGDCIUUBFVIL-UHFFFAOYSA-N 419.528 5.289 0 50 HKAA Clc1cc2c(cc1[C@H]1Oc3ccccc3[C@H]3CC(c4cccs4)=NN31)OCO2 15016631 NHSMQRNRPUSFLX-IIBYNOLFSA-N 410.882 5.373 0 50 HKAA Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(Br)o1 17091743 ZDPFKYWVYDZURV-UHFFFAOYSA-N 419.131 5.437 0 50 HKAA COc1ccccc1C(=O)Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@@H]1CCC[C@H]21 18182379 DKJZTZCRPBGKCN-TZRIAGMCSA-N 402.538 5.549 0 50 HKAA O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@H]1CC(c2cc(F)ccc2F)=NO1 170625814 VEVOPTHNXPWUPP-HXUWFJFHSA-N 414.358 5.042 0 50 HKAA O=C(O)CCCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21 299817328 VTGKQZQQXCKOOD-UHFFFAOYSA-N 405.881 5.934 0 50 HKAA in-vitro Cc1cccc([C@@H](NC(=O)c2c(F)cc(C(F)(F)F)cc2F)c2ccccn2)c1 464402778 TUFRWSHKLYMZQY-LJQANCHMSA-N 406.354 5.206 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc1 1857524632 MDGYGSZQYJUTBN-OOZYGRELSA-N 408.582 5.373 0 50 HKAA O=C(Nc1ccccc1)[C@@H]1C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1857798375 BOUZJONOCQRJPU-FCHUYYIVSA-N 413.908 5.935 0 50 HKAA O=C(Nc1c(-c2ccc(F)cc2)nc2ccc(Cl)cn12)c1cccc2ccccc12 2050025178 YANNLHZQGVJOOV-UHFFFAOYSA-N 415.855 6.199 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)NCCc1csc(-c2ccccc2)n1 2325852651 NUFOQLBGFOFFTA-UHFFFAOYSA-N 412.514 5.611 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1C[C@@H](C(C)C)OC2 986172 QHQSXWXUBROVSV-INIZCTEOSA-N 418.584 5.139 0 50 HKAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1cccc(OCc2ccccc2)c1 1070290 VFCNURAFYJRNDF-UHFFFAOYSA-N 414.889 5.185 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1cccn2cc(-c3ccccc3)nc12 1075895 XAKQVLLUYLGLFC-UHFFFAOYSA-N 416.531 5.342 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccccc2Br)c1)c1cccs1 1143812 DLEAWMORWKAZPN-UHFFFAOYSA-N 401.285 5.015 0 50 HKAA CC(C)Cn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Cl)cc1 1144987 XEJPDAJKNOLDSS-UHFFFAOYSA-N 418.925 5.124 0 50 HKAA CN(C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cccs1)N2)C1CCCCC1 1215380 WFSIZJGTPGOOSO-XJKSGUPXSA-N 412.481 5.010 0 50 HKAA Cc1ccc(-c2csc3ncnc(Oc4ccc(Cc5ccccc5)cc4)c23)cc1C 1895233 ZMJJRKYMFQICHE-UHFFFAOYSA-N 422.553 7.358 0 50 HKAA CC(C)COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2284871 ALRYMGRMOWUYCP-UHFFFAOYSA-N 418.718 6.131 0 50 HKAA COc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1O[C@H](C)c1ccccc1 2822202 CMUKTBFTRMQJFI-GNFOSXPUSA-N 413.473 5.488 0 50 HKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(OCc2ccccc2)cc1 2841869 XYPNUENSPBQCLH-UHFFFAOYSA-N 400.522 5.504 0 50 HKAA CCOc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)cc4)cn3c2C)cc1 8611152 LXPGJDFCANURFA-UHFFFAOYSA-N 407.495 5.031 0 50 HKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1cc3ccccc3s1)CC2 12041076 AFIDECPAUMTZBX-QFIPXVFZSA-N 408.611 5.510 0 50 HKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2cc3ccccc3o2)CC1 13594346 ZKLYGKBLLBOTEC-UHFFFAOYSA-N 403.444 5.269 0 50 HKAA C[C@H](c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 15062023 VQYIFAYFAVRJPH-OAHLLOKOSA-N 405.885 5.300 0 50 HKAA Cc1cccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c1 15071452 CBGIIIKALKIFBU-UHFFFAOYSA-N 402.519 5.372 0 50 HKAA Oc1cccc([C@H](O)CNCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1 19922665 KXUGYUOPTUNPBG-JOCHJYFZSA-N 418.320 5.101 0 50 HKAA O=C(N1CCCC[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 95567573 JKJMWHULJIOKPJ-RUZDIDTESA-N 422.532 5.677 0 50 HKAA in-vitro CSCC[C@@H](NC(=O)c1nc(Cl)sc1CC(C)C)c1nc2ccccc2[nH]1 223241849 DEUOTXKWCMCNIP-CQSZACIVSA-N 423.007 5.096 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CO2 257348754 INLFWQCRAJUDCR-CJFCMXJDSA-N 400.647 6.823 0 50 HKAA Fc1cc2nc(N3CCO[C@@H](c4cccc(OC(F)(F)F)c4)C3)sc2cc1F 1875307999 PBPAAAPLDGWCHE-OAHLLOKOSA-N 416.371 5.051 0 50 HKAA CC(C)CCn1ncc(NC(=O)Nc2cccc(=Nc3ccccc3)[nH]2)c1C(C)C 1875327874 NXZSDMSVSBVCPP-UHFFFAOYSA-N 406.534 5.257 0 50 HKAA COc1c(C)cc(-c2nc(-c3cscn3)nn2Cc2ccc(F)c(F)c2)cc1C 1875348031 GLHVNWUORLKJOC-UHFFFAOYSA-N 412.465 5.021 0 50 HKAA CCc1c(C)sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1C(N)=O 670876 DHTHONBRBYEOBN-IBGZPJMESA-N 410.564 5.190 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccccc1)N2 674006 SIABTAMXNQQKNO-NVXWUHKLSA-N 420.822 5.449 0 50 HKAA COc1ccc(CCC(=O)Nc2c(C)nn(Cc3cccc4ccccc34)c2C)cc1 1002623 JLDJFZBGLQCXNK-UHFFFAOYSA-N 413.521 5.281 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1126940 SAOCFPQUBTVQRK-UHFFFAOYSA-N 422.337 5.232 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2oc(-c3ccncc3)nc2c1 1212668 KORTWDBVEHOQGT-UHFFFAOYSA-N 414.248 5.214 0 50 HKAA Cc1ccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c(C)c1 1789625 WUUQGXWFLLCSID-UHFFFAOYSA-N 418.924 5.803 0 50 HKAA O=C(NCCOc1ccccc1Cl)c1ccc(CSC2CCCCC2)cc1 2999593 VLFSMTMQEAJPRA-UHFFFAOYSA-N 403.975 5.715 0 50 HKAA Cc1nc2n(Cc3ccccc3)c3ccccc3n2c1[C@@H](O)C(Cl)(Cl)Cl 4725914 SIJGFDNYEZUSDF-QGZVFWFLSA-N 408.716 5.049 0 50 HKAA O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1c(C(=O)O)[nH]c2ccccc12 5049395 KTIFDJICFDDONZ-UHFFFAOYSA-N 410.429 5.226 0 50 HKAA O[C@H](c1ccc(-c2ccccc2)cc1)[C@@H](Oc1ccccc1)n1nnc2ccccc21 5491112 JRAUCXXRLYFHFF-CLJLJLNGSA-N 407.473 5.410 0 50 HKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1sc2cccc(F)c2c1Cl 6708365 ALQMROHFEJXWQG-UHFFFAOYSA-N 411.907 5.747 0 50 HKAA COc1ccc(C(=O)[C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 6720825 DDQDHPCXBJGFJR-XUZZJYLKSA-N 418.880 5.101 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@@H]3c1ccccc1C 13961569 WEPBVKSWRMOKOA-RUZDIDTESA-N 417.553 5.475 0 50 HKAA Cc1ccc([C@H](C)CCN(C)Cc2nnc(SCc3ccccc3Cl)n2C)o1 14962975 NZDLBBVGKHFLOK-OAHLLOKOSA-N 418.994 5.288 0 50 HKAA Cc1cccc(CSCCNC(=O)CSCc2ccc(Br)cc2)c1 16424941 SBGRFDVJWHNLLW-UHFFFAOYSA-N 424.429 5.040 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2cc3ccccc3o2)C1)NCc1ccc(F)c(F)c1 19865731 QKKBQECJDMWKCR-QGZVFWFLSA-N 412.480 5.020 0 50 HKAA CCn1cc(-c2cc(C(F)(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cn1 20615490 GZCSPTILZAESRY-UHFFFAOYSA-N 417.410 5.585 0 50 HKAA COc1ccc([C@H]2[C@H]3C(c4ccccc4)=NC4(CCCCCCCCCCC4)N32)cc1 25504116 FNBKCOOEYMPQGK-SDLWSTGNSA-N 416.609 6.924 0 50 HKAA S=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(C/C=C/c2ccccc2)CC1 55157314 ZYYDWTRSGZKWBS-QPJJXVBHSA-N 406.382 5.021 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3C[C@@H]3CC=CC[C@]32C(C)=O)C1 253498817 XGZQDBRFMPJPBO-MNTNTIDOSA-N 410.598 6.032 0 50 HKAA biogenic Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC2(CCOCC2)CC1 952974001 SPDYHXNWRIOKTQ-UHFFFAOYSA-N 419.521 5.353 0 50 HKAA Cc1ccc(C)c(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)c1 1875318662 KUBFXMXHQGPEJP-UHFFFAOYSA-N 409.132 5.174 0 50 HKAA CC(C)(C)OC(=O)C1(c2noc([C@@H](CC3CCCCC3)c3ccccc3)n2)CCC1 1875343673 QJVFYBIFCKLLHW-FQEVSTJZSA-N 410.558 5.935 0 50 HKAA O=C(c1c[nH]nc1-c1ccc(Cl)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822895 VIKBZDXJEADSIB-UHFFFAOYSA-N 416.308 5.067 0 50 HKAA COc1ccc([C@@H]2CCCN2c2nc(C(F)(F)F)c(Cl)cc2Cl)c(OC)c1 2325827607 KYUCBAUYAPEYOQ-AWEZNQCLSA-N 421.246 5.766 0 50 HKAA CN(C)c1ccccc1P(C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2 2332241356 LEMNIVXTNZTIKW-HODWYCOVSA-N 421.609 6.509 0 50 HKAA COc1cc(OC)c(NC(=O)Oc2cc(C)c(Cl)c(C)c2Cl)cc1Cl 641584 WCHLXMVVLFSMLL-UHFFFAOYSA-N 404.677 5.892 0 50 HKAA CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1cccc(C(C)=O)c1 645441 YZRGKDYATIHIQN-UHFFFAOYSA-N 413.271 5.120 0 50 HKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@H](C)C2 830272 AAVKUHHKDQWXKX-JTQLQIEISA-N 419.955 5.780 0 50 HKAA S=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2cccc(Cl)c2)CC1 1171836 QZJVOYFLDZYIRZ-UHFFFAOYSA-N 400.762 5.166 0 50 HKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 1180063 JDBKSSZGSRUEOU-CQSZACIVSA-N 408.523 5.194 0 50 HKAA O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1181299 BMHWAOLNIJWOKK-UHFFFAOYSA-N 421.909 5.204 0 50 HKAA COc1ccc(C)cc1NC(=O)c1ccc(OCCCOc2cccc(C)c2)cc1 1791554 WHXDJPDCFFVRRX-UHFFFAOYSA-N 405.494 5.412 0 50 HKAA COC(=O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1 2578441 YUZYSVISAVGOHD-UHFFFAOYSA-N 404.460 5.912 0 50 HKAA O=S(=O)(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)ccc1Cl 2874899 UUUHTBIYYNWUHZ-UHFFFAOYSA-N 405.517 5.754 0 50 HKAA CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(C)c2)cc1 13130462 JCCANLTXZZMLLE-KQWNVCNZSA-N 416.546 5.435 0 50 HKAA O=C(c1cccc(Oc2ccccc2)c1)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1 17090831 QFRMOSNBYHKNFC-UHFFFAOYSA-N 416.565 5.206 0 50 HKAA NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1 73196210 WHHMECUDUQRPJT-QFIPXVFZSA-N 408.448 5.193 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cncc(Cl)c1 169822268 GGSUJOOLZJBTEQ-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA O=C(NCc1ccc(F)cc1)[C@H](Sc1ccc2ccccc2n1)c1ccccc1 334162606 CKFAYVBHPQZUJO-HSZRJFAPSA-N 402.494 5.524 0 50 HKAA C[C@H](Cc1cncc2ccccc12)C(=O)O[C@@H](C(=O)c1ccsc1)c1ccsc1 2325861941 DFKWMRGSQCRASR-IVZQSRNASA-N 421.543 5.704 0 50 HKAA CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 1122764 CVFCDDYQVVVNRK-UHFFFAOYSA-N 417.534 5.075 0 50 HKAA O=C(Nc1ccccc1Cl)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 1748798 YDQKBZPHHYEQAV-AREMUKBSSA-N 411.932 6.894 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1 1891533 BNCCTFYEFXNVJV-UHFFFAOYSA-N 409.526 5.491 0 50 HKAA O=C(CSc1nc2ccccc2s1)N1c2ccccc2Sc2ccccc21 2346508 WMVVRGRBAZJJRT-UHFFFAOYSA-N 406.557 6.218 0 50 HKAA O=c1c2ccccc2nc(SCc2cccc(Cl)c2Cl)n1Cc1ccco1 2802637 OFAYIHPOZFZEDP-UHFFFAOYSA-N 417.317 5.637 0 50 HKAA CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2844179 YNYFUSQZEVLUNJ-UHFFFAOYSA-N 418.518 5.047 0 50 HKAA O[C@H](CN(C1CCCCC1)C1CCCCC1)Cn1c2ccccc2c2ccccc21 2968246 NCJMNXZJBOYBDD-HSZRJFAPSA-N 404.598 6.123 0 50 HKAA CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1Cc1nc(Cc2ccccc2F)no1 12002072 SKVFADIMIBQITN-DEOSSOPVSA-N 404.489 5.036 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@@H](C(=O)CCc3ccccc3)C2)c(C)o1 12002466 HEDCZDAQXRCULZ-OAQYLSRUSA-N 418.537 5.073 0 50 HKAA Cc1c([C@H](C)NCc2nc3ccccc3n2CCC(C)C)cnn1-c1ccccc1 12432106 OAKSWWQTLMIEAA-IBGZPJMESA-N 401.558 5.427 0 50 HKAA CCN(Cc1cccc2cnccc12)C[C@@H]1CCCN(CCc2cccc(F)c2)C1 12714457 HFQBUXBMUSGDIK-QFIPXVFZSA-N 405.561 5.151 0 50 HKAA COc1ccc(/C=C(/NC(=O)c2ccc(Cl)cc2)C(=O)Nc2ccc(C)cc2)cc1 15722669 FTOZMJLNQNIVNL-PXLXIMEGSA-N 420.896 5.067 0 50 HKAA O=C1C[C@H](c2ccc(O)c(Cl)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415422 HFSYAQQVJMDWLI-QGZVFWFLSA-N 420.871 5.662 0 50 HKAA Fc1ccc2oc(CNCc3cc(-c4ccccc4)ccn3)c(-c3ccccc3)c2c1 1875352281 ZTGQNPBXKSPURT-UHFFFAOYSA-N 408.476 6.591 0 50 HKAA CCCCCOc1ccc2cc(C(=O)NC[C@H](c3ccccc3)C(F)(F)F)[nH]c2c1 1875380796 ADHFTIKYRAIITD-LJQANCHMSA-N 418.459 5.813 0 50 HKAA Cc1ccnc2sc(C(=O)N[C@H](CC3CCCCC3)C(=O)OC(C)(C)C)c(C)c12 2325853482 QRNIDKDQFOLJIW-QGZVFWFLSA-N 416.587 5.324 0 50 HKAA O=C1C(Cl)=C(Nc2cccc(Cl)c2)C(=O)N1c1cc(Cl)ccc1Cl 941244 JGVMQLFNFGKKGK-UHFFFAOYSA-N 402.064 5.083 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(F)(F)F 994366 PSFDRQMIPLTZFH-UHFFFAOYSA-N 415.198 6.228 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl 1142556 NQFXTSFDQGFNGZ-UHFFFAOYSA-N 411.716 5.525 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 2168965 DOFWGZJCPUBAQD-UHFFFAOYSA-N 424.353 5.249 0 50 HKAA O=C(CSc1ccc(Cl)cc1)NCCSCc1c(F)cccc1Cl 2816798 ZAFLZYGVFPPRDP-UHFFFAOYSA-N 404.359 5.274 0 50 HKAA Cc1ccc(NC(=O)C(Cc2ccccc2)C(=O)Nc2ccc(C)c(C)c2)cc1C 2825572 CNOCYZFQFRCVJM-UHFFFAOYSA-N 400.522 5.356 0 50 HKAA O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(-c2cc3ccccc3oc2=O)cc1 2862195 VQOZOZBJEPHSLQ-UHFFFAOYSA-N 417.464 5.964 0 50 HKAA CC(C)(C)C(=O)[C@@H]1[C@@](C)(c2ccccc2)CC(c2ccccc2)=C[C@]1(O)C(C)(C)C 2904830 KJHHFKQOGHKESM-XTBZXYEFSA-N 404.594 6.440 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccccc1Nc1nc(-c2ccccc2)cs1 2999216 PNYWSBZTRYETCQ-UHFFFAOYSA-N 405.910 6.459 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cc2ccccc2o1 3002379 XUFYVTYVKUUKFI-UHFFFAOYSA-N 404.878 6.615 0 50 HKAA Cc1ccc(NC(=O)CCCc2ccccc2)c(NC(=O)CCCc2ccccc2)c1 4651498 QNIYZABMNQIYIP-UHFFFAOYSA-N 414.549 5.918 0 50 HKAA Cc1c(NC(=O)CCCc2ccccc2)cccc1NC(=O)CCCc1ccccc1 4651502 TYRYJFDPNHLNAL-UHFFFAOYSA-N 414.549 5.918 0 50 HKAA CCOc1ccc([C@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(F)cc2)cc1 4753569 XIRFAXGJUADZNE-VWLOTQADSA-N 419.540 6.948 0 50 HKAA CCCc1sc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1Br 6636435 IRKOPTFFQOHFFF-UHFFFAOYSA-N 406.389 5.558 0 50 HKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)c2cccs2)C1 11717815 ZIJVVQSVWXSUIC-SFHVURJKSA-N 408.498 5.045 0 50 HKAA Cc1cccc(-n2c(/C=C/c3ccccc3)nc3ccc(Br)cc3c2=O)c1 16448278 ACIIDSKDJVBVGU-JLHYYAGUSA-N 417.306 5.627 0 50 HKAA CCCn1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CCCC2 17092868 IVECVJFERALRCP-UHFFFAOYSA-N 421.994 6.380 0 50 HKAA CC(C)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 17265406 KNTQJDOEFMYBNM-IEBWSBKVSA-N 405.723 5.628 0 50 HKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc3c(c2)OCO3)cc1 25576307 ALAGMANZMPMQEH-AUSIDOKSSA-N 404.853 5.311 0 50 HKAA CCCN1CCN(C(=O)c2cc(-c3ccccc3C)nc3ccc(Cl)cc23)CC1 55062782 VXVZKJGZDZPKPC-UHFFFAOYSA-N 407.945 5.031 0 50 HKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1c(F)cccc1F 226851647 YQNVBYKPZSXGEK-NRFANRHFSA-N 423.415 5.019 0 50 HKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(=O)OC)cc2)cc1 254600710 IJPFMXHCMWJHRK-ZCYQVOJMSA-N 412.489 5.278 0 50 HKAA COc1ccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(F)cc4)cc3)s2)cc1 1775976114 JPMSNYMMSNDDFP-UHFFFAOYSA-N 421.453 5.397 0 50 HKAA O=C(N[C@@H](c1cccc(Cl)c1)C1CCCCC1)c1nnc2c(F)cccc2c1O 2325843082 TZFPAFDCJKMMFS-GOSISDBHSA-N 413.880 5.179 0 50 HKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccc(Cl)cc4)nc3cc2C)cc1 677981 NHQKTUDDLDBMCH-UHFFFAOYSA-N 406.873 5.033 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc(Br)o1 989975 UJGTUVHGJNRIDZ-UHFFFAOYSA-N 401.191 5.242 0 50 HKAA COc1ccc(C(=O)[C@@H](C)Oc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 992984 MTCVZVWMOPGSGN-OAHLLOKOSA-N 409.869 5.251 0 50 HKAA O=C(Nc1nnc(CCSc2ccc3ccccc3c2)s1)c1ccc(F)cc1 1175850 KXMVSTCCBYRSSC-UHFFFAOYSA-N 409.511 5.418 0 50 HKAA CC[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)OC)C1 1199924 KBKWXKVOIMUJPS-LLVKDONJSA-N 422.344 5.064 0 50 HKAA O=C(COC(=O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 2078944 ARTUXVQWHVIAPF-UHFFFAOYSA-N 420.464 5.624 0 50 HKAA CCn1c2ccccc2c2cc(C3N(c4ccccc4)CCN3c3ccccc3)ccc21 2186990 PFNLJYKYPSQPEV-UHFFFAOYSA-N 417.556 6.840 0 50 HKAA CC(=O)c1sc(N2N=C(c3ccc(CC(C)C)cc3)C[C@@H]2c2ccco2)nc1C 4481037 AZXPAZHSQRLREI-HXUWFJFHSA-N 407.539 5.801 0 50 HKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4910222 CJMRAFJQMPUBAM-KRWDZBQOSA-N 413.945 6.159 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2c1ccc1cc(C)ccc12 5568678 BGOBBSCFBNWUJE-UHFFFAOYSA-N 407.469 5.962 0 50 HKAA CCOc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 6784195 XUVBJTTUNKFANK-UHFFFAOYSA-N 409.298 5.555 0 50 HKAA COc1ccc2c(Sc3ccccc3)c(C(=O)NC[C@H](C)c3ccccc3)[nH]c2c1 6798878 FUXFOPRHWRKLOC-KRWDZBQOSA-N 416.546 5.861 0 50 HKAA Fc1c(F)c(Oc2ccccc2Cl)c(F)c(F)c1/C=C/CN1CCOCC1 20513168 QGZIAOBYDWGXNY-ONEGZZNKSA-N 401.787 5.034 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C(C)C)CC2)cc1 20777905 KFWMLCORESJERM-QFIPXVFZSA-N 409.961 5.392 0 50 HKAA 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 43758206 YGJKELZDRWFHOR-MBOBKFMZSA-N 404.679 6.584 0 50 HKAA C[C@@H]1Oc2ccccc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 253471338 PUPUJSFSCFRYOR-DCFHFQCYSA-N 405.497 6.252 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253619961 PATZWJFBWJISFP-RYQFRRNMSA-N 402.619 5.126 0 50 HKAA CC(C)(C)OC(=O)n1c(Br)cc2ccc(OCc3ccccc3)cc21 261494119 QHFGTMAPMPYELH-UHFFFAOYSA-N 402.288 5.766 0 50 HKAA C[C@H](Cc1ccccc1)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 987286 KIGNIQUQYQFOND-CQSZACIVSA-N 404.539 5.134 0 50 HKAA O=C(Nc1ccccc1C(=O)OCc1ccc(Br)cc1)c1ccccc1 992915 IIFGSRSPFHCBPT-UHFFFAOYSA-N 410.267 5.058 0 50 HKAA O=C1C[C@]2(CC2(c2ccccc2)c2ccccc2)C(=O)N1c1ccc(Cl)cc1Cl 1139370 ALAPCKDLKCTPHK-QHCPKHFHSA-N 422.311 5.633 0 50 HKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Cl)cc1Cl 1183135 CMYJMRFQTIOQQA-UHFFFAOYSA-N 405.306 5.282 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC2 1219069 YQINHCZSKQXLPI-UHFFFAOYSA-N 406.507 5.058 0 50 HKAA COc1cc(C(=O)Nc2cccc(-c3nc4ccc(C)cc4o3)c2)cc(OC)c1OC 2885279 ILKUBTKVNCVWPJ-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)cc1)Nc1ccccc1-2 2911251 KFQRAXPCRCQHJO-FQEVSTJZSA-N 408.527 5.333 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)cc2)no1 2986007 AVIWBVVCUZUXNG-SECBINFHSA-N 414.086 5.946 0 50 HKAA FC(F)(F)c1ccccc1[C@@H]1CC(c2cccs2)=NN1c1cccc(Cl)c1 4031208 HRUQSFJSFXCZNI-SFHVURJKSA-N 406.860 6.776 0 50 HKAA COc1ccc(C2=NN(c3ccc(Br)cc3)[C@H](c3cccs3)C2)cc1 4578211 UNPXNNXOCHJYJC-IBGZPJMESA-N 413.340 5.875 0 50 HKAA CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CC12CC3CC(CC(C3)C1)C2 4646397 ZBEXPGOLWNLXCE-UHFFFAOYSA-N 413.539 5.730 0 50 HKAA C[C@@H](Cc1ccc2oc3ccccc3c2c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 6668193 JSPLGQRYWRAPRG-ZDUSSCGKSA-N 413.304 6.646 0 50 HKAA O=C(/C=C/c1ccccc1Cl)N1CCC(n2c(C3CCC3)nc3cccnc32)CC1 14881540 LQTYCNKEZIGCJK-ZHACJKMWSA-N 420.944 5.229 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3cnn(C)c3C)cc(C(F)(F)F)c12 20604371 TZZHZIHZJAZCHD-UHFFFAOYSA-N 419.838 5.169 0 50 HKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccs2)cc1F 1775965338 YFSWTIJTGKGDOG-UHFFFAOYSA-N 421.497 5.069 0 50 HKAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]12 1848443607 IQDKIMJGXXRZGR-RWEOQXNYSA-N 416.646 5.698 0 50 HKAA O=C(Nc1ccc(C2(C(=O)O)CC2)c(F)c1)OCC1c2ccccc2-c2ccccc21 1857778150 HDALBKGIWZFVBI-UHFFFAOYSA-N 417.436 5.303 0 50 HKAA CSc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(SC)cc3)c2)cc1 641131 AWQHIWYPZHGEGO-UHFFFAOYSA-N 408.548 5.635 0 50 HKAA Cc1cc(C)cc(Oc2coc3cc(O[C@@H](C)C(=O)OCC(C)C)ccc3c2=O)c1 702214 JGRYRRORDDNRHJ-KRWDZBQOSA-N 410.466 5.169 0 50 HKAA O=C(NC(=S)Nc1ccc(Cl)cc1)c1cccc2c(Br)cccc12 1182530 FJLQXYUSDWVGLY-UHFFFAOYSA-N 419.731 5.383 0 50 HKAA Cc1c(NC(=O)c2ccc(Br)cc2)cccc1-c1nc2ccccc2s1 2056953 FEJKKUFHDVHDPU-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA O=C(O)CCCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2541721 WDPZRHXDZBKJQJ-UHFFFAOYSA-N 401.462 5.455 0 50 HKAA COc1ccccc1-c1coc2cc(O[C@@H](C)C(=O)OC3CCCCC3)ccc2c1=O 4194972 WFUPWUZYRAOBKI-INIZCTEOSA-N 422.477 5.112 0 50 HKAA [O-][n+]1cccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)c1 5490552 IZCMVYKQACKBRY-UHFFFAOYSA-N 415.516 5.657 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1 8666831 BYHGFIYOZJWIDJ-UHFFFAOYSA-N 420.412 5.162 0 50 HKAA COc1ccc(-c2nc(CN(Cc3c(C)nn(C)c3C)C(C)C)c(C)o2)c(C)c1C 12052242 JFQWCBGPTGCKHT-UHFFFAOYSA-N 410.562 5.036 0 50 HKAA Cc1ccccc1-n1c(/C=C/c2cccc(Br)c2)nc2ccccc2c1=O 13512175 PDKDVMZJMZGJMI-BUHFOSPRSA-N 417.306 5.627 0 50 HKAA COc1ccccc1-c1nc2cc3c(cc2cc1CNCc1cccs1)CCC3 64103162 KEOMFNXWFMIXJT-UHFFFAOYSA-N 400.547 5.750 0 50 HKAA C[C@@H](Sc1n[nH]c(-c2cc(F)cc(F)c2)n1)c1nc2ccccc2n1C(F)F 170640034 NUYLWCNOWDODEZ-SECBINFHSA-N 407.396 5.348 0 50 HKAA COc1cc(/C=C/c2ccccc2)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1 622402 RRNKEAKOYVNWBQ-ZHACJKMWSA-N 420.461 5.111 0 50 HKAA CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(=O)c1ccccc1Cl 706463 XPNXTPXLVDEBRN-UHFFFAOYSA-N 415.898 5.506 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)cc1 869158 GOLMJSAAQDYQPW-AVRWGWEMSA-N 414.505 5.228 0 50 HKAA COc1ccccc1OCC(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 959326 IXMBJDPENWGKEO-UHFFFAOYSA-N 416.502 5.503 0 50 HKAA COc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccc(Cl)cc2)C1=O 1011863 DYKQESMDNSRSJR-DHDCSXOGSA-N 424.703 5.352 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1sc2nc3c(cc2c1N)C(=O)CC(C)(C)C3 1143161 FKGIJYNNCWFENJ-UHFFFAOYSA-N 413.930 5.248 0 50 HKAA O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Cl)ccc1O 2306340 XJPUIXNWFNHUPM-UHFFFAOYSA-N 420.679 5.836 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4ccccc4Br)cc3)nc2c1 2811349 GQTDQKXPMBOFPZ-UHFFFAOYSA-N 421.294 6.072 0 50 HKAA O=C(Nc1nnc(-c2ccccc2SCc2ccccc2)s1)c1ccccc1F 2844216 GNGYJXFOHKZCIG-UHFFFAOYSA-N 421.522 5.889 0 50 HKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2906393 QJSORIWNNAYVMP-INIZCTEOSA-N 405.310 5.461 0 50 HKAA CCCCOc1ccc(C(=O)Nc2nnc(SCc3ccc(F)cc3)s2)cc1 2996878 VUWKPJJVRGYQLM-UHFFFAOYSA-N 417.531 5.401 0 50 HKAA Cc1ccc(-n2cc(CN(C)CCc3c(C)n[nH]c3C)c(-c3ccc(F)cc3)n2)cc1 12193061 QIJFNRYFRMLUDJ-UHFFFAOYSA-N 417.532 5.001 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1 17013145 NYYMQIKUCYLUTL-UHFFFAOYSA-N 422.920 5.426 0 50 HKAA Fc1ccccc1[C@H](NCCc1ccc(Cl)cc1)c1nnc(-c2ccccc2)o1 20178354 UBBKHPPSXJIFMA-NRFANRHFSA-N 407.876 5.451 0 50 HKAA Cc1ccc(I)cc1C(=O)c1ccc(-c2ccc(F)cc2)s1 71973905 UCEUYWYTFYVWBY-UHFFFAOYSA-N 422.262 5.698 0 50 HKAA in-vitro CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 257348803 IZBSXDTURZCMRK-XLIJZHQYSA-N 404.591 5.529 0 50 HKAA O=C(Nc1ccc(-n2ncc3ccccc32)cc1)N1CCc2oc3ccccc3c2C1 1875335651 AUTVBHOHCFJULS-UHFFFAOYSA-N 408.461 5.362 0 50 HKAA Cc1ccc2c(c1)C(=O)O[C@](C)(c1nc(Cc3ccc(C4CCCCC4)cc3)no1)C2 1875342694 DCFKCFYRIUDFQA-SANMLTNESA-N 416.521 5.645 0 50 HKAA Cc1ccc(-c2nc(C)c(-c3nc(CCOC(C)C)nn3[C@H](C)C(C)C)s2)cc1 1875348987 JNZRINLKLJCMSW-GOSISDBHSA-N 412.603 5.870 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(OCc3nc4ccccc4s3)cc2C)c1 625344 LXTPEZHGBVVXBC-UHFFFAOYSA-N 418.518 5.510 0 50 HKAA CCc1ccc(-c2nc3ccccc3c(C(=O)Nc3cccc(C(C)=O)c3)c2C)cc1 1068352 VYIVMLVVMOIUKS-UHFFFAOYSA-N 408.501 6.228 0 50 HKAA Cc1cc(C)cc(NC(=O)c2ccccc2OCC(=O)Nc2ccc(C(C)C)cc2)c1 1141307 PRQYQPZSVZHFEW-UHFFFAOYSA-N 416.521 5.697 0 50 HKAA Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(Cl)cc1Cl)SCC(=O)N2 1143207 IHWFLTDOTRBXIF-GOSISDBHSA-N 404.322 5.262 0 50 HKAA c1ccc2sc(SCCCCCSc3nc4ccccc4s3)nc2c1 2665576 IQXAYKYEQRFGED-UHFFFAOYSA-N 402.635 6.961 0 50 HKAA Cc1c(C(=O)Nc2ccc(Cl)cc2Cl)c(-c2ccccc2)nn1-c1ccccc1 2727292 VLLGOCGPIVSZLL-UHFFFAOYSA-N 422.315 6.407 0 50 HKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c1 2761450 ZMDUVHXKSGFXSJ-UHFFFAOYSA-N 424.500 5.866 0 50 HKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2F)cc1 2883008 YAGRUYHVVIOGNX-UHFFFAOYSA-N 409.324 5.013 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 2982029 NEYIWFPBGHUMAE-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA Cc1oc2cc(OCc3ccccc3Cl)ccc2c(=O)c1-c1ccccc1Cl 2995749 JZNRBNOFGMDZOF-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA CCOc1ccccc1NC(=O)/C=C/c1cccc(OCc2ccc(Cl)cc2)c1 4542156 AIGYWKMNAOLVSN-NTCAYCPXSA-N 407.897 5.970 0 50 HKAA O=C(NC(=S)NC12CC3CC(CC(C3)C1)C2)c1sc2ccccc2c1Cl 4604032 WFDSBFYBWADRAD-UHFFFAOYSA-N 404.988 5.128 0 50 HKAA CCOC(=O)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccccc1Cl 4653470 HUAHXYJYAPMVQQ-INIZCTEOSA-N 400.689 5.071 0 50 HKAA COc1ccccc1C(=O)Nc1c([C@H](O)c2ccccc2)sc2nc(C)cc(C)c12 4709463 YVYNSMJHZWTTKV-OAQYLSRUSA-N 418.518 5.256 0 50 HKAA Cn1c([C@H]2c3[nH]c4ccccc4c3CCN2C/C=C/c2ccco2)nc2ccccc21 12301068 QQHMIVATCMZJQJ-UVXPNCNTSA-N 408.505 5.309 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1ccccc1 13896584 QXSVXLDPDYIOQW-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA O=C(c1ccccc1C(F)(F)F)N(Cc1cccc(OC[C@H]2CCCO2)c1)C1CC1 14887202 IVMRWXIDRKVQQZ-LJQANCHMSA-N 419.443 5.068 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCCC[C@H]1C 17082544 PDEAOBNKZHADIA-OAHLLOKOSA-N 402.585 5.087 0 50 HKAA C[C@H](CCc1ccc(CCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O 45068773 SOIJAUNJXZQMJL-GOSISDBHSA-N 424.487 6.297 0 50 HKAA CN(C)c1ccccc1P(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 71773615 MILNYLCUWRWYBI-UHFFFAOYSA-N 421.609 6.797 0 50 HKAA CC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@]2(C)[C@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 230045771 KREGYMYHIDTTHK-CZAOTHLOSA-N 424.669 7.262 0 50 HKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@H]2C[C@H]2c2cccs2)cc1F 1857798450 HGRKYIIBORAIQW-SJORKVTESA-N 419.477 5.915 0 50 HKAA O=S(=O)(c1ccc(Cl)cc1)N1CCS[C@H]1c1ccc2c3c(cccc13)CC2 855049 JOCQQAHZMYCNIU-NRFANRHFSA-N 415.967 5.028 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1ccccc1C(=O)c1ccccc1 1110175 UFSWGPZMIRDIRT-UHFFFAOYSA-N 404.516 5.258 0 50 HKAA CCOC(=O)c1cc(C)sc1NC(=O)c1sc2cccc(Cl)c2c1Cl 1116232 PBNWAEBMZJZQJJ-UHFFFAOYSA-N 414.335 6.007 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3C)nc2c1 1176703 AQUVSNAVSCTJIY-UHFFFAOYSA-N 407.520 5.300 0 50 HKAA O=C(c1ccco1)N(CC[C@@H](c1ccccc1)c1ccco1)Cc1ccc(F)cc1 1432184 OCQPLQXYVHFSCL-QFIPXVFZSA-N 403.453 5.876 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3c(Cl)cccc3Cl)c3ccccc3n2)c1 2081549 JUOYMTAGRNEGKP-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)cc1 2734113 JNUITBWROOPPST-UHFFFAOYSA-N 422.406 6.182 0 50 HKAA CC(C)Oc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1 2762578 XWWWAYIFQHXSDS-UHFFFAOYSA-N 414.480 5.758 0 50 HKAA O=C(Nc1cnn(Cc2ccccc2)c1)c1cn(-c2ccccc2)nc1-c1ccccc1 2769855 BLGCNEYXFDYTAO-UHFFFAOYSA-N 419.488 5.036 0 50 HKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(Cl)c4)ccc3o2)c1 2982313 LYPPWMGWFIDOTK-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)cc1 3001410 WUVNWBYIEPCYPU-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA O=C(NCCc1ccccc1)c1ccccc1-c1nc(-c2ccccc2Cl)no1 4820852 KRKGEGNUZTZHGT-UHFFFAOYSA-N 403.869 5.030 0 50 HKAA COc1ccccc1[C@@H]1CCCN1C(=O)c1ccc2oc(Cc3ccccc3)nc2c1 12456085 ULTMQTPVUFPBGP-QFIPXVFZSA-N 412.489 5.405 0 50 HKAA Cc1ccc(C)c(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1 13330425 NDVLEEHLIIYUGU-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA O=C(N[C@@H](C(=O)O)c1ccc2ccccc2c1)OCC1c2ccccc2-c2ccccc21 15446478 XWRGISZRUVIDKT-RUZDIDTESA-N 423.468 5.504 0 50 HKAA CC(C)COc1ccc(-c2nnc(SCc3ccc(F)cc3Cl)n2C)cc1 17083287 VCDCEABCHDMFJW-UHFFFAOYSA-N 405.926 5.602 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)cc1 19537090 KDHGMXXWJSRKMV-LJQANCHMSA-N 417.509 5.570 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2cc3ccccc3o2)C1)NCc1ccc(F)c(F)c1 19865727 QKKBQECJDMWKCR-KRWDZBQOSA-N 412.480 5.020 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)s1 20603792 CLARZBGUMHXSGG-UHFFFAOYSA-N 411.474 5.625 0 50 HKAA CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1 95920970 SLRYMOUSQMDJPH-UHFFFAOYSA-N 401.470 5.414 0 50 HKAA in-vitro CCCC[Sn](CCCC)(CCCC)c1cnccc1Cl 169822275 ZUDFMNMRJSTEJR-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(Cl)cc3)C[C@H]12 253500698 FDGCFEWJEHAVJT-XXRNYFGOSA-N 413.001 6.018 0 50 HKAA CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1 263614455 KQQLBXFPTDVFAJ-UHFFFAOYSA-N 423.423 5.049 0 50 HKAA in-vitro C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CO2 1857524387 WQLVFSAGQJTQCK-GWHNFDFHSA-N 414.630 5.714 0 50 HKAA CC(C)(c1ccc(OC(=O)c2ccco2)cc1)c1ccc(OC(=O)c2ccco2)cc1 639261 KVNQKTVBUVPEDA-UHFFFAOYSA-N 416.429 5.637 0 50 HKAA COc1ccc(-c2c(C)sc(NC(=O)c3ccc(C)o3)c2C(=O)OC(C)C)cc1 662948 LETKQZXADYOSEY-UHFFFAOYSA-N 413.495 5.451 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc4ccccc34)c3ccccc3n2)cc1 677349 QNRHIKBEDRVGPC-UHFFFAOYSA-N 404.469 6.316 0 50 HKAA Cc1ccccc1OCC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 887395 KHAKUFUDQTWIIM-UHFFFAOYSA-N 407.322 5.367 0 50 HKAA COc1cccc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)c1 937351 GRIOBAPYNDLTLE-UHFFFAOYSA-N 400.503 5.589 0 50 HKAA Cc1ccc(C)c(OCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 943899 XIIRUDIXPYTNGT-UHFFFAOYSA-N 417.328 5.207 0 50 HKAA O=C(COc1ccccc1C(=O)Nc1ccccn1)Nc1ccccc1-c1ccccc1 1141042 GVCNMANJUOEVKB-UHFFFAOYSA-N 423.472 5.018 0 50 HKAA COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1 1206404 QQCKCXUOKWMDNH-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 1207249 DOQKXGMYQXSCGF-UHFFFAOYSA-N 420.896 6.037 0 50 HKAA O=c1cc(-c2ccccc2)c2ccc(OCc3cccc(Br)c3)cc2o1 1962047 JMIIJAMCWQNKCY-UHFFFAOYSA-N 407.263 5.802 0 50 HKAA c1csc(-c2nc3cc(Cc4ccc5nc(-c6cccs6)oc5c4)ccc3o2)c1 2894667 ASEPREYJQRMBIC-UHFFFAOYSA-N 414.511 7.017 0 50 HKAA CCc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)c(CC)s2)cc1 2956398 LVNALLPYXZTRDI-UHFFFAOYSA-N 406.507 5.794 0 50 HKAA aggregator CC(C)C(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3137370 OTRXTFIVXJNQHL-LLVKDONJSA-N 412.066 5.239 0 50 HKAA Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 5516000 NZLNGQXGCHJJIE-UHFFFAOYSA-N 405.933 5.663 0 50 HKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(C(=O)OC)cc2)cc1 6123939 IJPFMXHCMWJHRK-UKILVPOCSA-N 412.489 5.278 0 50 HKAA COc1ccccc1[C@@H]1N=C(c2ccc(Br)cc2)[C@@H]2[C@@H](c3ccccc3)N12 25504202 IPKXJAZVJRQVSG-FUKBKCBYSA-N 419.322 5.385 0 50 HKAA COC12CCC(CC1)C[C@]2(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1 43762050 PYSKCEBWTQOIQP-XHHJLYLMSA-N 416.627 6.261 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccncc1Cl 169822272 KMAHVGPAIFXXHE-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA CC(C)(C)[C@]1(O)C=C(c2ccccc2)C[C@H](c2ccco2)[C@H]1C(=O)c1ccccc1 584904332 ZSIGNJWJTLQIQM-SHQBLQIYSA-N 400.518 6.127 0 50 HKAA O=C(O)Cc1c(-c2ccccc2)oc2c(O)c3c(cc12)C(=O)CC1(CCCCC1)O3 1848443327 HMYBHAOWBDLIHA-UHFFFAOYSA-N 406.434 5.101 0 50 HKAA CC1(C)CC[C@H](NC(=O)CCc2cccc(OC(C)(C)C)n2)[C@@H](c2ccccc2)C1 1875329170 IEZVILRLICSXPZ-YADHBBJMSA-N 408.586 5.670 0 50 HKAA Cc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c(C)c1 640939 NNLBPNHWECTGNH-UHFFFAOYSA-N 407.080 5.868 0 50 HKAA Nc1c(C(=O)Nc2ccccc2OC(F)(F)F)sc2nc3c(cc12)CCCCC3 663242 PYULVWCGQKJMPW-UHFFFAOYSA-N 421.444 5.298 0 50 HKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)C(c1ccccc1)c1ccccc1 724528 IXAWWMHVIOXXEL-UHFFFAOYSA-N 405.457 5.660 0 50 HKAA CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)c2ccccc2CC12CCCCC2 1819618 AANKYPMOOSOWLY-UHFFFAOYSA-N 423.940 5.551 0 50 HKAA COc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)c(Cl)c1Cl 2850853 SCHBWPADFWISTB-UHFFFAOYSA-N 401.098 5.110 0 50 HKAA O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2860739 DNZQCHDHVZASTR-UHFFFAOYSA-N 424.500 5.703 0 50 HKAA CCCc1sc(NC(=O)c2ccccc2)nc1-c1ccc(Br)cc1 2982403 AYGSXILOEDWQOX-UHFFFAOYSA-N 401.329 5.777 0 50 HKAA CC(C)(C)SCCNC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 4543862 LGWDRHONYICWHU-UHFFFAOYSA-N 424.654 5.403 0 50 HKAA COc1ccc2cc(CNCCc3c[nH]c4ccccc34)c(-c3ccsc3)nc2c1 12078067 JZLBZTFWPHRTTA-UHFFFAOYSA-N 413.546 5.786 0 50 HKAA Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4cccnc4)cc3)CC2)cc1 12320167 BINDTEXZTDVHQV-UHFFFAOYSA-N 401.510 5.033 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1 15856653 RZCHTNJHCRTIBD-VMPITWQZSA-N 423.763 5.246 0 50 HKAA CC(C)(C)c1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 17146167 BLOORDVTQXHKLI-UHFFFAOYSA-N 421.353 6.453 0 50 HKAA Cc1ccc2nc(N[C@@H](NC(=O)c3ccccc3)C(Cl)(Cl)Cl)sc2c1 19833118 GTIHAXJRLSYSPF-OAHLLOKOSA-N 414.745 5.143 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C1Cc3ccccc3C1)CC2 22023213 MKKZGJWWJZHSSK-AREMUKBSSA-N 419.952 5.472 0 50 HKAA CC(=O)Nc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)cc1 43125016 WZGGIBXBPNKAGJ-LJQANCHMSA-N 408.933 5.068 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccccc4Cl)CC3)ccc21 55543449 NZOFDLJBWLJARP-UHFFFAOYSA-N 403.957 5.790 0 50 HKAA C[C@@H](CCC(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 71769567 BDHCRLNWAYVODZ-YTDVASOBSA-N 416.646 6.598 0 50 HKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)c(Cl)c1 72117657 ORSJQNKYIUDXHU-UHFFFAOYSA-N 419.876 5.012 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NCCC(c1ccccc1)c1ccccc1)[C@H]2C(=O)O 100684371 DHJHVSUPQKWXTJ-MFYODDQASA-N 417.549 5.018 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5CCCC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913987 HONOKMUVEQPOAM-ONMDTXNYSA-N 412.614 6.256 0 50 HKAA biogenic O=C(Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1)c1ccc(Cl)cc1 263639824 KNVQNHCHRSZLBQ-UHFFFAOYSA-N 418.227 5.783 0 50 HKAA C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1 936069063 KRTIYQIPSAGSBP-YESZJQIVSA-N 410.920 6.576 0 50 HKAA O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccc(F)cc2)c1 1857798361 AGFLCEDZGMAJPC-SDNWHVSQSA-N 414.436 5.355 0 50 HKAA Cc1oc2cc(OCC(=O)[C@@H]3CCOC(C)(C)C3)ccc2c(=O)c1Oc1ccccc1 627906 QDMOEVMSDWGERN-QGZVFWFLSA-N 422.477 5.047 0 50 HKAA biogenic COc1cc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1OC 843944 UAGQAHRXLUIQGO-UHFFFAOYSA-N 401.466 5.375 0 50 HKAA O=C(CSc1ccc2ccccc2n1)Nc1nsc(-c2ccc(Cl)cc2)n1 1100848 OSIZEGISBQWQSO-UHFFFAOYSA-N 412.927 5.138 0 50 HKAA CC(C)Oc1ccc(NC(=O)COc2ccc(Br)cc2C(C)(C)C)cc1 1775685 KLIXNMBPIDCMLJ-UHFFFAOYSA-N 420.347 5.551 0 50 HKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 4178531 KMAMZQZZIXEMST-OLYWRWMRSA-N 424.544 6.505 0 50 HKAA COc1ccc2c(Sc3ccccc3)c(C(=O)NC[C@@H](C)c3ccccc3)[nH]c2c1 6798879 FUXFOPRHWRKLOC-QGZVFWFLSA-N 416.546 5.861 0 50 HKAA O=C(CCc1c[nH]c2ccccc12)Nc1ccc2c(c1)CN(Cc1cccs1)CC2 20538927 BYLOWODWFITHKE-UHFFFAOYSA-N 415.562 5.359 0 50 HKAA Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1 34865030 MLLQJNIKDWEEFT-UHFFFAOYSA-N 424.382 5.275 0 50 HKAA in-vitro COc1ccc(/C=C2\CCCc3c(-c4ccccc4)cc(-c4ccccc4)[n+](C)c32)cc1 100352630 HGTGLNSKZMDSAV-LKUDQCMESA-N 418.560 6.731 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(OC)s1 169794593 IRDMSBWEFWGVLF-UHFFFAOYSA-N 404.208 5.208 0 50 HKAA C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CC[C@H](O)CC1=C[C@@H]3O 1501008914 BQMSKLCEWBSPPY-XRIHHMNHSA-N 418.662 5.474 0 50 HKAA Cc1ccc(Nc2nc(-c3ccc(C)cc3)nc(N)c2NC(=O)c2ccccc2)cc1 2050024896 GVNPILAHBBUMGK-UHFFFAOYSA-N 409.493 5.339 0 50 HKAA COc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 986122 VNYLXUPMUORDRR-UHFFFAOYSA-N 411.457 5.259 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2csc(C)c2)sc(C)c1C 1009301 DQPKXTGQWPXOCB-UHFFFAOYSA-N 400.525 5.248 0 50 HKAA CCOc1ccc(CCNC(=O)N(c2ccccc2)c2ccccc2)cc1OCC 1089615 JVIJRAZKNXQSLF-UHFFFAOYSA-N 404.510 5.574 0 50 HKAA CCOc1ccc2nc(S[C@H](CC)C(=O)N[C@@H](C)c3ccccc3)sc2c1 1115677 QHVOYGFZBILMTF-KBXCAEBGSA-N 400.569 5.443 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)nc2c1 1414928 LZFGFSYAONPDRF-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CC(C)N(C(=O)c1ccc(C(=O)N(c2ccccc2)C(C)C)cc1)c1ccccc1 1640130 ADYLOKVCQUWSJF-UHFFFAOYSA-N 400.522 5.797 0 50 HKAA Cc1cccc(C(C)C)c1NC(=O)CCCCC(=O)Nc1c(C)cccc1C(C)C 2086507 PZQAMVHQAWTPBV-UHFFFAOYSA-N 408.586 6.688 0 50 HKAA CCCCC(CCCC)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2576803 LFQORNJHCFWMHO-UHFFFAOYSA-N 409.526 5.729 0 50 HKAA Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C(=O)OC(C)C)c1-c1ccccc1 2763831 UGPODXBWWFBWBF-UHFFFAOYSA-N 423.490 5.270 0 50 HKAA CCCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc4ccccc4c3)ccc12 2995270 GMIUITMATCDANW-UHFFFAOYSA-N 400.474 5.859 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)oc2cc1C 5101224 DVZMTTWDWBQFMX-UHFFFAOYSA-N 400.434 5.135 0 50 HKAA Cc1ccccc1CCC(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1 12386698 MQGICBWQUNYWHC-FQEVSTJZSA-N 410.533 5.033 0 50 HKAA Cc1[nH]c2ccccc2c(=O)c1CN(C(=O)c1ccccc1Cl)c1ccccc1 65363396 YOTPQXSZCDALOG-UHFFFAOYSA-N 402.881 5.337 0 50 HKAA C[C@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 66054491 XYNPYHXGMWJBLV-PUHUBZITSA-N 415.662 5.367 0 50 HKAA CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1 205895184 HCWMMJROAJNTCM-UHFFFAOYSA-N 400.551 5.623 0 50 HKAA CC(C)N(C)c1cccc(NC(=O)c2ccc(N(C)C(=O)OC(C)(C)C)s2)c1 253420270 VNQKEDHIVIGMDX-UHFFFAOYSA-N 403.548 5.216 0 50 HKAA 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 257349529 OSPYNJYSTBNWEX-VDYRNFNWSA-N 402.707 7.859 0 50 HKAA FC(F)(F)c1cccc(-n2nc(CCc3ccccc3)nc2Cc2cscn2)c1 1875348139 YLLJSZAVUXTTLX-UHFFFAOYSA-N 414.456 5.119 0 50 HKAA CCN(Cc1coc(-c2ccccc2C(F)(F)F)n1)[C@@H](C)[C@@H](O)c1ccccc1 2325870147 LIOQTMDNCPQDDE-MGPUTAFESA-N 404.432 5.304 0 50 HKAA C[C@@H](NC(=O)c1ccc(F)cc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1 636417 ZPGDWZRACXFBCH-OAHLLOKOSA-N 407.876 5.368 0 50 HKAA Cc1c(Cl)cccc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 713439 LGMBHOSCGBSFSW-VUUXHMSQSA-N 413.904 5.219 0 50 HKAA Cn1c(COc2ccccc2)nnc1SCC(=O)c1ccc(-c2ccccc2)cc1 1125406 MRYKJSKPSAOECL-UHFFFAOYSA-N 415.518 5.036 0 50 HKAA CCc1ccc(S(=O)(=O)Nc2cc3c4c(oc3c3ccccc23)CCCC4=O)cc1 1200708 LMCRAUAVSBHJIQ-UHFFFAOYSA-N 419.502 5.468 0 50 HKAA CC(C)Oc1ccc(CNCC[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1 2137157 NPVDXABGLDGIQZ-XMMPIXPASA-N 417.549 5.709 0 50 HKAA biogenic CCCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)cc3Cl)c(Cl)cc12 2986100 SVCJIZATUFWKGU-UHFFFAOYSA-N 411.668 5.925 0 50 HKAA CCCOc1cccc(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 2999631 KINCXPMODGRTCJ-UHFFFAOYSA-N 417.328 5.614 0 50 HKAA COc1ccc(C2=NN(c3nc(C)c(C(C)=O)s3)[C@H](c3ccc(OC)cc3)C2)cc1 4477176 HKZSMVNTIZTYNH-NRFANRHFSA-N 421.522 5.027 0 50 HKAA O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccccc1C(F)(F)F 4820368 GLJZALUOWONZKE-UHFFFAOYSA-N 409.795 5.370 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2c(O)ccc3ccccc23)n1-c1ccc(O)cc1 5073326 WNIJZIPYEUBZQM-JQIJEIRASA-N 406.441 5.121 0 50 HKAA CCCCc1nc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)c[nH]1 11663530 RWNDDFRTUAGBNA-UHFFFAOYSA-N 402.970 5.037 0 50 HKAA C[C@H](NC(=O)C1CC1)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 12150543 LYGUUHNSZUIZOJ-AWEZNQCLSA-N 418.994 5.180 0 50 HKAA O=C(N[C@H](c1ccncc1)c1ccc(Cl)cc1)c1ccc2nc(C3CC3)oc2c1 12306309 WBUNDFYEHRXFLO-NRFANRHFSA-N 403.869 5.273 0 50 HKAA Cc1nn(C)c(C)c1CN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C1CC1 12387550 JXLIQTRERGYDFR-UHFFFAOYSA-N 418.463 5.184 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccccc1C(F)(F)F 13331756 NNZLPNUFWYEUNZ-UHFFFAOYSA-N 422.838 5.864 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1F)C2 14960180 LYBUPQBBTRXKTA-UHFFFAOYSA-N 424.472 5.342 0 50 HKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)c1 20604720 IJXFLHKAQUTDKH-UHFFFAOYSA-N 417.362 5.263 0 50 HKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(Cl)cc2)o1 39379006 RWRYZFKBHPZNSA-UHFFFAOYSA-N 415.836 6.056 0 50 HKAA COc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1OCc1ccccc1 55292266 CQWXYFVWYBTJAF-UHFFFAOYSA-N 422.956 5.250 0 50 HKAA FC(F)Oc1cc(Br)cc(Br)c1SC(F)(F)F 263622853 BKUBGMDUXZDRGQ-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4C[C@H]4c4cccs4)c3)n2)s1 1857798588 POQSAUPSTVUHPO-CVEARBPZSA-N 407.520 5.577 0 50 HKAA COC(=O)c1cc(CC(=O)N[C@@H](c2ccccc2)[C@@H]2CCCc3ccccc32)cs1 2325860992 BNIBMEYQCXYJHB-QPPBQGQZSA-N 419.546 5.055 0 50 HKAA CCOc1ccc(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c34)C2=O)cc1 754255 NWSIMEZNMDNEIH-UHFFFAOYSA-N 421.452 5.270 0 50 HKAA COc1ccc(C(=O)Nc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2C)cc1 1002181 ZWBWUPPGJCWKNE-UHFFFAOYSA-N 404.297 5.116 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)C2c3ccccc3Oc3ccccc32)c1C 1054144 VHJMGTGIAIDRTE-UHFFFAOYSA-N 423.516 5.733 0 50 HKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc3ccccc3c2)cs1 2083650 CCGKULRGTNKTOB-AWEZNQCLSA-N 408.910 6.023 0 50 HKAA Cc1cc(=O)oc2cc(O[C@@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)ccc12 2091854 SECZDKFOYSBARB-XMMPIXPASA-N 404.849 5.758 0 50 HKAA biogenic Cc1ccc(-c2nn(S(=O)(=O)c3cccs3)c(-c3ccc(C)cc3)c2C)cc1 2745806 VNNOILPKFUJZMM-UHFFFAOYSA-N 408.548 5.441 0 50 HKAA CCCOc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)c1 3002401 VUGNJNVHPSBEJO-UHFFFAOYSA-N 402.519 6.313 0 50 HKAA Cc1ccc(-c2nnc(SCC(=O)NCCC(C)C)nc2-c2ccc(C)cc2)cc1 3033850 USKCZHMUXVKUIW-UHFFFAOYSA-N 420.582 5.077 0 50 HKAA CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1 3981939 CFMRIVODIXTERW-BDTNDASRSA-N 414.630 6.630 0 50 HKAA in-vitro CCCCc1ccc(NC(=O)CCCCC(=O)Nc2ccc(CCCC)cc2)cc1 4542674 FJEBXMCCUQWXKT-UHFFFAOYSA-N 408.586 6.509 0 50 HKAA Cc1ccc2c(c1)C(=O)c1ccccc1[C@@H]2[C@H]1c2ccccc2C(=O)c2cc(C)ccc21 4829546 CNPVOWNTPIMCDH-NSOVKSMOSA-N 414.504 6.356 0 50 HKAA COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4cccs4)nc23)cc1OC 4831909 ZWPHGMBQQDBDDK-UHFFFAOYSA-N 405.401 5.161 0 50 HKAA CC(C)C(=O)Nc1cccc(NC(=O)c2cccc3c(Br)cccc23)c1 4865584 CHMJQHOUWYAEBG-UHFFFAOYSA-N 411.299 5.449 0 50 HKAA COc1ccccc1-c1cc(C(=O)N[C@H](C)c2ccncc2)c2cc(Cl)ccc2n1 5048192 RZQHTSSLZHAVCV-OAHLLOKOSA-N 417.896 5.450 0 50 HKAA COc1ccc2nc(SCC(=O)Nc3ccc(/C=C/c4ccccc4)cc3)[nH]c2c1 5595683 JDKAWRCXJPVLFB-BQYQJAHWSA-N 415.518 5.473 0 50 HKAA Brc1ccc(-c2[nH]c(-c3c[nH]c4ccccc34)nc2-c2ccccc2)cc1 8996928 TVXCWALHVIXKJN-UHFFFAOYSA-N 414.306 6.655 0 50 HKAA O=C(N[C@@H](c1ccncc1)c1ccc(Cl)cc1)c1ccc2nc(C3CC3)oc2c1 12306306 WBUNDFYEHRXFLO-OAQYLSRUSA-N 403.869 5.273 0 50 HKAA CC[C@@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C12CC3CC(CC(C3)C1)C2 13320472 VKTNFDCLIXZTSC-TXTVKVCSSA-N 414.899 6.475 0 50 HKAA O=C(c1cc2ccccc2[nH]1)N1CCC[C@H](CCc2ccccc2C(F)(F)F)C1 71767466 XIJKVNJREQBHNN-MRXNPFEDSA-N 400.444 5.672 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 118913953 KWVISVAMQJWJSZ-RFKRAQKKSA-N 413.646 5.287 0 50 HKAA CCn1nccc1CCSc1nnc(-c2ccccc2Cl)n1C1CCCC1 170610397 DLPMITUVMPDMFQ-UHFFFAOYSA-N 401.967 5.265 0 50 HKAA O=C(Nc1nc(SCc2ccccc2)ns1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775977164 RXAVCDVOEYVNGZ-JKSUJKDBSA-N 401.944 5.226 0 50 HKAA CC[C@H](/C=C/[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 1848443782 JZVFJDZBLUFKCA-BWGNBWRGSA-N 412.702 7.801 0 50 HKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1CC=CC[C@H]1C(=O)OCC(Cl)=C(Cl)Cl 1085197 NAQDNMJCCHBQLE-CHWSQXEVSA-N 423.123 5.290 0 50 HKAA CCc1ccccc1NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCC3 1142564 HYJFSVDAVPVFKV-UHFFFAOYSA-N 403.507 5.442 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3F)c2C(=O)N2CCCCCC2)C1 1212200 KZGJRHARZWINER-OAHLLOKOSA-N 414.546 5.281 0 50 HKAA CCCCc1c(-c2ccc(C=O)s2)sc(-c2ccc(C=O)s2)c1CCCC 2518813 AUPZOJJOBZTZOV-UHFFFAOYSA-N 416.633 7.515 0 50 HKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 3388313 RPFGJCBPVBOQAW-MZNJEOGPSA-N 402.469 5.359 0 50 HKAA COc1cc(Cl)c(C)cc1NC(=O)COc1c(Cl)cc(Cl)cc1Cl 4543184 DEQNGAKLMNCQKG-UHFFFAOYSA-N 409.096 5.635 0 50 HKAA CC1CCN(C(=O)c2cc(-c3cccs3)nc3onc(-c4ccccc4)c23)CC1 13641254 CNNFUDGLTFHJMA-UHFFFAOYSA-N 403.507 5.490 0 50 HKAA Cc1ncsc1CN(Cc1ccccc1)Cc1nc(-c2ccccc2Cl)oc1C 14973322 FXHQKTHOZYYXRW-UHFFFAOYSA-N 423.969 6.271 0 50 HKAA O=C(Oc1ccccc1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 139590657 AEWRAAQRIIQUBD-HSZRJFAPSA-N 406.913 5.246 0 50 HKAA 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@]12C 306121594 ISBSSBGEYIBVTO-QPZZKXGNSA-N 418.662 5.474 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCC[C@H](CF)C3)c12 1857531824 ATIMUHARSAHFAK-CYBMUJFWSA-N 421.394 5.039 0 50 HKAA COc1ccc(NC(=O)c2ccc(N[C@@H](C)c3ccccc3C(F)(F)F)nc2)cc1 1875357150 ZXXOJPZBUDJMPY-AWEZNQCLSA-N 415.415 5.534 0 50 HKAA COc1cc(-c2nc(COC(=O)Cc3cc4ccccc4s3)cs2)ccc1O 2325852628 MWOXKXMKFJGQAZ-UHFFFAOYSA-N 411.504 5.025 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)Cc3ccccc3)c2C(=O)Nc2ccccc2)C1 722323 VZAJPEDOXGTJOH-INIZCTEOSA-N 404.535 5.306 0 50 HKAA CC[C@]1(C)C[C@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1 892451 XCOBOYRGTGMSAO-CLJLJLNGSA-N 409.570 5.351 0 50 HKAA biogenic Cc1cccc(OCC(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 1208437 CIPNJUKJBWWLRV-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 1415284 LIFWBGKNUWBFRI-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA CC(C)c1ccccc1OCC(=O)NC(=S)Nc1c(C(C)C)cccc1C(C)C 1783119 OCAKHVLSDMHPMT-UHFFFAOYSA-N 412.599 5.949 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccc2ccccc12 2285663 OCXQYKQQAWYZNV-FNZWTVRRSA-N 406.529 6.361 0 50 HKAA O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2577891 KYXCSTPOLMVGMS-HSZRJFAPSA-N 407.510 5.339 0 50 HKAA in-vitro O=C1OC(c2ccccc2F)=N/C1=C/c1ccc(OCCSc2ccccc2)cc1 2823399 WLSJIRWBZWXSSJ-CJLVFECKSA-N 419.477 5.341 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(C)c1Cl 2887171 HABNPJGNENCMJK-UHFFFAOYSA-N 422.912 5.156 0 50 HKAA COc1cccc2c1CC[C@@H]1[C@H]2CC[C@@H]2C[C@H](OC(=O)c3ccccc3)CC[C@]21C 5673941 HSLOORALMSUDQM-BVXXITMESA-N 404.550 6.167 0 50 HKAA Brc1cccc(N2N=C(/C=C/c3cccs3)C[C@H]2c2cccs2)c1 13305631 YDBNCYSTLUMTID-BLGFXRMMSA-N 415.381 6.593 0 50 HKAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccccc4F)CC3)c2)c1 15064972 JEKJISOEIWAEPW-UHFFFAOYSA-N 418.512 5.352 0 50 HKAA COc1ccc(-c2cnn3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc23)cc1OC 16400787 GGLSKLZSBMKMEP-UHFFFAOYSA-N 417.362 5.238 0 50 HKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)c1 20603138 WHUNXLDIUSZUOO-UHFFFAOYSA-N 413.855 6.055 0 50 HKAA COc1ccc([C@@H](C)N(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)cc1 200596915 CTPFEUHAHJYIOJ-CQSZACIVSA-N 404.432 5.870 0 50 HKAA CSc1ccccc1C(=O)Nc1ccc2c(c1)N(C(C)=O)c1ccccc1CC2 784163 FBDROSGSGZXEHN-UHFFFAOYSA-N 402.519 5.444 0 50 HKAA COc1ccc(Cc2cnc(NC(=O)c3sc4ccccc4c3Cl)s2)cc1 848389 KBHOSBPUQHGQSL-UHFFFAOYSA-N 414.939 5.863 0 50 HKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc(Br)c4)nc3c2)c1 865382 BOFPNQBZQRXMHQ-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA CCCc1oc2cc(OC(C)C)c(CC)cc2c(=O)c1-c1ccc2c(c1)OCCO2 940961 QWIYOUQMTVUNJB-UHFFFAOYSA-N 408.494 5.533 0 50 HKAA biogenic Cc1ccc2nc(-c3ccccn3)cc(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)c2c1 1073968 PQAMVZZPLOBEGF-UHFFFAOYSA-N 421.456 5.272 0 50 HKAA O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1Cc1ccccc1 1104085 DRPKSOZBVYKXIS-JCMHNJIXSA-N 401.487 5.502 0 50 HKAA CCOc1cc(C(=O)NC(c2ccccc2)c2ccccc2)cc(OCC)c1OCC 1188540 WAXMFZVYRIEHLF-UHFFFAOYSA-N 419.521 5.402 0 50 HKAA COc1cccc(C(=O)Nc2c(C)cc(C)c(NC(=O)c3cccc(OC)c3)c2C)c1 1208631 MYHLAKQCKVLORA-UHFFFAOYSA-N 418.493 5.134 0 50 HKAA C/C=C/c1ccc(OCCOC(=O)Nc2cc(Cl)c(OC)cc2OC)c(OC)c1 1753811 SHMZSTGUZLIPBX-AATRIKPKSA-N 421.877 5.026 0 50 HKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)c1 1774641 BUYQTFMJUNWSJJ-UHFFFAOYSA-N 420.848 6.075 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3)s2)cc1 2229019 MQAXHIJLTQPPAY-UHFFFAOYSA-N 400.529 5.014 0 50 HKAA Cc1ccc2nc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)sc2c1 2795507 WFVUJELPXNKJIV-UHFFFAOYSA-N 412.902 5.052 0 50 HKAA Clc1ccc(Nc2nc(-c3ccc(I)cc3)cs2)cc1 2837285 BMBZNMRPYGCKJB-UHFFFAOYSA-N 412.683 5.812 0 50 HKAA O=C(O)CCSc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1 4663485 OUQAXXPRAIWDJE-UHFFFAOYSA-N 400.503 5.773 0 50 HKAA COc1cccc2cc(-c3nc(Cl)c4c5c(sc4n3)C[C@@H](C)CC5)c(=O)oc12 6817185 ZWVLUPVKLJUCNJ-JTQLQIEISA-N 412.898 5.252 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(C(=O)C2=CCCC2)CC1 12301835 NMALGZXHDVGIQW-UHFFFAOYSA-N 413.521 5.122 0 50 HKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 25782389 MBCIPQWDDXAQTN-SIKLNZKXSA-N 413.279 6.375 0 50 HKAA C[C@H](Nc1nc(C(F)F)nc2ccccc12)c1nc(-c2ccc(Cl)cc2)no1 170616205 OQVFJQWNWUJUPR-JTQLQIEISA-N 401.804 5.444 0 50 HKAA Cc1ccc(-c2csc(CN(CCO)Cc3ccc(Cl)c(Cl)c3)n2)cc1 2325853372 NSDSLOZQNKCGDT-UHFFFAOYSA-N 407.366 5.420 0 50 HKAA COc1ccc(-c2nc(-c3ccc(NC(C)=O)cc3)[nH]c2-c2ccc(OC)cc2)cc1 1009459 AMESAOLNGVMVRU-UHFFFAOYSA-N 413.477 5.386 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(C)=O)cc1 1112201 CUNPJZMPGOJAEE-UHFFFAOYSA-N 411.505 5.097 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1 1143210 BEVRTTLLOWYJJC-UHFFFAOYSA-N 417.292 6.244 0 50 HKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1cc(-c2nc3ccccc3[nH]2)ccc1C 1144666 ZBTWBWUXVJNELF-QGZVFWFLSA-N 413.521 6.069 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc2cc(Br)ccc2c1 2172269 LEEKEZGMUHJUTC-UHFFFAOYSA-N 411.082 6.520 0 50 HKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](C(C)(C)C)C3)cs1 2743435 HKJCPWDTRROISR-CQSZACIVSA-N 419.612 5.952 0 50 HKAA C[C@H]1CCCCN1c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 2882939 CMAPLBRQYDRVMS-ZDUSSCGKSA-N 407.739 5.734 0 50 HKAA O=C(N[C@@H](C(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 5065726 DUKYLJFTVXWVOO-TVHGACNRSA-N 422.956 5.294 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1[C@@H](C1CCCCC1)O2 5716144 OFLFWKSYDDEGJF-YLJYHZDGSA-N 401.304 5.492 0 50 HKAA OCc1ccc(CN2CC[C@H](c3cccc(C(F)(F)F)c3)Sc3ccccc32)o1 14969090 BMUYKYOOMLAEET-HXUWFJFHSA-N 419.468 6.034 0 50 HKAA CC(C)n1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)n1 20615881 ZHAAEPYGBITMFA-UHFFFAOYSA-N 419.432 5.136 0 50 HKAA COc1ccccc1[C@H]1Oc2c(OC)cccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25581835 VMAMYDANOQOVBS-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA COc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3ccc(F)cc3)C[C@@H]21 169685720 VFMASGKEFJSPMY-REWPJTCUSA-N 410.395 5.355 0 50 HKAA O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc(OCc2ccccc2)cc1 263640105 XVMPSEHTJSVTEH-UHFFFAOYSA-N 420.818 5.263 0 50 HKAA CC(C)(C)c1ccc(CN(C(=O)c2ccc(Br)cc2)c2ccccn2)cc1 1857798753 ADQLTRKOMMZDKO-UHFFFAOYSA-N 423.354 5.989 0 50 HKAA CC(C)(C)Cc1noc2ncc(C(=O)N3CCCC[C@@H]3c3ccc(Cl)cc3)cc12 1875347482 VPAIVXKACXOUMK-HXUWFJFHSA-N 411.933 5.832 0 50 HKAA CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 608205 WHQCHUCQKNIQEC-UHFFFAOYSA-N 424.088 5.457 0 50 HKAA biogenic,world Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 894242 YRCJYGLRFOHPLJ-UHFFFAOYSA-N 412.518 5.245 0 50 HKAA O=C(COC(=O)c1ccc2c(c1)-c1ccccc1C2=O)c1ccc(Cl)c(Cl)c1 991368 WBHGXHLPLOXSFF-UHFFFAOYSA-N 411.240 5.245 0 50 HKAA C[C@H]1CC(C)(C)N(C(=O)CSc2nnc3sc4ccccc4n23)c2ccccc21 1116997 KBJUTEFOYIVORW-AWEZNQCLSA-N 422.579 5.355 0 50 HKAA Cc1ccccc1C(=O)Nc1ccccc1-c1ccccc1NC(=O)c1ccccc1C 2074714 AESOWSRAGZCLIX-UHFFFAOYSA-N 420.512 6.475 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3n2)cc1 2770609 FSVKTQNKXQUVGV-UHFFFAOYSA-N 418.447 5.383 0 50 HKAA COc1ccc(C(=O)Nc2cccc(C(=O)OCc3c(F)cccc3Cl)c2)cc1 2850709 PAGXBHVJFIXWGJ-UHFFFAOYSA-N 413.832 5.097 0 50 HKAA O=C(CSCc1ccc(Br)cc1)Nc1ccccc1C(F)(F)F 2869116 NMWDJMHCAMZNGN-UHFFFAOYSA-N 404.251 5.340 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2971099 JMTPSXBOLLRWIU-UHFFFAOYSA-N 413.329 6.451 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)nc2c1 2978572 PXHDXXKGMMYMKS-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)nc2c1 2982226 PENGKIOFIKAOIT-UHFFFAOYSA-N 419.481 5.323 0 50 HKAA Clc1cccc(-c2nnc3sc(C(c4ccccc4)c4ccccc4)nn23)c1 4664968 UQOOYPQJOLSBAM-UHFFFAOYSA-N 402.910 5.686 0 50 HKAA CC(C)c1ccccc1OCC(=O)Nc1cc(Cl)ccc1OCc1ccccc1 4866856 AYRHVQPNFFQSJY-UHFFFAOYSA-N 409.913 6.060 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)c1ccccc1C(=O)Nc1cc(Cl)ccc1C 4901946 MKYIEPISCXTXBC-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA COc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)c1OC 6274817 FIZVMBRXJJJMHK-SQJMNOBHSA-N 400.478 5.255 0 50 HKAA O=C(c1sc2cccc(F)c2c1Cl)N1CCN(c2cccc(Cl)c2)CC1 6615121 MRJBBNRSAAZWNP-UHFFFAOYSA-N 409.313 5.310 0 50 HKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C)c(OC(C)=O)ccc3c2=O)cc1 9404386 ONRLZMLHGGHLSA-UHFFFAOYSA-N 420.383 5.790 0 50 HKAA biogenic COC[C@H]1CCCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)C1 12709573 XTLLGDTWEXVZSJ-SFHVURJKSA-N 413.562 5.215 0 50 HKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1cccc(Cl)c1Cl 13331265 FTJOSWUDBPILJG-UHFFFAOYSA-N 407.276 5.638 0 50 HKAA CC(C)C(=O)N[C@@H](C)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 15073066 DPQAYACNNWDKCY-HNNXBMFYSA-N 421.010 5.426 0 50 HKAA COC(=O)c1ccccc1Oc1c(F)c(F)c(/C=C/CN2CCCCC2)c(F)c1F 16294239 XTJOWXUDKLVGGX-VQHVLOKHSA-N 423.406 5.321 0 50 HKAA Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(Cc1cccs1)C2 55182574 NXGNSIFZPAGSHV-NRFANRHFSA-N 421.562 5.286 0 50 HKAA CC(=O)c1cccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 67642337 RLSCGFZRGRIAPS-VWLOTQADSA-N 419.613 5.331 0 50 HKAA O=S(=O)(Nc1c(O)nc2cc(Cl)ccc2c1-c1ccccc1)c1ccccc1 170619464 VYQLMODQRKSBLQ-UHFFFAOYSA-N 410.882 5.062 0 50 HKAA CC[C@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 251808201 OLHVXDZHFWULFC-QKZZLUSQSA-N 411.398 6.161 0 50 HKAA 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 257349526 OSPYNJYSTBNWEX-AHEJBQPQSA-N 402.707 7.859 0 50 HKAA COc1ccc2c(c1)N(C(=O)N[C@H](c1c(F)cccc1F)C(F)(F)F)CCCC2 2325829692 PXGMCWAEPUQXHU-GOSISDBHSA-N 414.374 5.129 0 50 HKAA COc1cccc(-c2nc3[nH]nc(-c4ccccc4)c3c3cc(OC)c(OC)cc23)c1 690001 FGOPPKCIHPQZRA-UHFFFAOYSA-N 411.461 5.471 0 50 HKAA CC[C@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C(N)=O)C1 753667 PKJDKASKWCIUEW-VIFPVBQESA-N 412.342 5.313 0 50 HKAA O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccccc1Cl 955550 QNKUDNHLAPWGIZ-UHFFFAOYSA-N 411.939 5.743 0 50 HKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1nc(-c2ccccc2)cs1 1181074 SJLACZDVOLKRGD-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2ccc(C)cc2NC3(C)C)cc1 1818490 QGSBZYPIKZPRAA-UHFFFAOYSA-N 410.564 6.081 0 50 HKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)C1c2ccccc2Oc2ccccc21 1835178 POVDHGHJNWKLPS-MHZLTWQESA-N 420.464 6.092 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc5ccccc5c4)c3C)nc2c1 2056886 AOSBITSJRKMDFW-UHFFFAOYSA-N 406.485 6.826 0 50 HKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 2145044 YOEGEWVEWJPEAM-INIZCTEOSA-N 404.535 5.700 0 50 HKAA Cc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCC2=CCCCC2)cc1 3039186 DTZFEFGYRKCPMJ-RUZDIDTESA-N 408.586 5.320 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](c1ccccc1)O2 4309674 BIGXTADTKUVWKZ-PXNSSMCTSA-N 411.324 5.753 0 50 HKAA O=C(Nc1ccc(F)cc1)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 9235164 MHBBRYXAOQCFIO-UHFFFAOYSA-N 404.470 5.501 0 50 HKAA CC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)c1 12379772 DILIDKAUKKYLFM-UHFFFAOYSA-N 422.440 5.391 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4c[nH]c5ccccc45)CC3)ccc21 19782002 FKMRLRUCQQTCKL-UHFFFAOYSA-N 422.576 5.614 0 50 HKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4cccs4)nc32)c1 20604498 RUSUBJFBYHUXRL-UHFFFAOYSA-N 401.463 5.418 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(F)c1)N(C/C=C(\C)CCC=C(C)C)CC2 22022990 IVZIFRIOBSMWOG-LKCKWYFFSA-N 423.572 6.483 0 50 HKAA O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1cccs1 1857798507 KQJRITAUJSVJKB-DLBZAZTESA-N 402.475 5.489 0 50 HKAA CC[C@@H](CNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1)Oc1ccccc1C 1875328084 XSTGWTLDSFSBPX-QFIPXVFZSA-N 414.509 5.313 0 50 HKAA Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Nc2ccccc2)nc1 1875352511 JWVJQVRAMBGQCH-UHFFFAOYSA-N 403.873 5.225 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1nc(-c2ccc(Cl)cc2)no1 2325852364 BXALASMFTVHRQJ-UHFFFAOYSA-N 418.836 5.575 0 50 HKAA CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C1CCC1 689101 HQZZRSIKMDQQAJ-UHFFFAOYSA-N 408.317 5.093 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)c(Cl)c3)n2C)cc1Cl 1124545 JAFMUEUKSDGVFJ-UHFFFAOYSA-N 421.353 5.137 0 50 HKAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 1200720 HYLOWLQYKPIIIM-UHFFFAOYSA-N 416.864 5.214 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(Cc2cccc(Br)c2)s1 1297359 JYWXJPJKZMCFFN-UHFFFAOYSA-N 423.723 5.189 0 50 HKAA CCOc1ccc(OCc2ccc(C(=O)N3c4ccc(F)cc4CC[C@H]3C)o2)cc1 2782169 KQFRGDBPJULMGL-MRXNPFEDSA-N 409.457 5.378 0 50 HKAA CC[C@H](C)c1ccc(Oc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1 2983271 GEAWCXUYEPJNLM-AWEZNQCLSA-N 423.314 5.860 0 50 HKAA CN(Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1)CC1CCOCC1 15067734 BXONTWVDJDGKAT-UHFFFAOYSA-N 415.537 5.203 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1 18010335 BULXTJIVMIPIPH-OKILXGFUSA-N 414.958 5.429 0 50 HKAA O=C(NCCSC1CCCCC1)c1ccc(CN2CCc3ccccc3C2)cc1 19798639 GPJQMIKRKRCJIH-UHFFFAOYSA-N 408.611 5.041 0 50 HKAA Cc1cccc(N2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)c1C 55543470 VBMGNBBZBNITHP-UHFFFAOYSA-N 408.630 5.926 0 50 HKAA C[C@@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCCCO2 118915955 CPAQRVPTPVTARH-GJTJVSDJSA-N 400.603 5.468 0 50 HKAA Cc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1C 263617330 NFMRUJJWIBRTTQ-FQEVSTJZSA-N 406.873 5.142 0 50 HKAA Clc1cccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1 1542033337 RTQGBLVWKHLKDA-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA 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@]12C 1857777466 YEYCQJVCAMFWCO-UGAHOBSISA-N 414.674 7.569 0 50 HKAA O[C@@H](CNc1ccc(Cl)cc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626755 XBBUQJAZUGHFGX-KRWDZBQOSA-N 419.739 6.228 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1)c1ccco1 755353 SOOLRVJYMXJGRT-UHFFFAOYSA-N 406.825 5.698 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2cccs2)cc1 878022 XIMWQOHDFOGSCT-UHFFFAOYSA-N 421.305 5.325 0 50 HKAA CCOC(=O)c1ccc(Nc2ncnc3scc(-c4ccc(OC)cc4)c23)cc1 951918 UNMXYEPUZLZQCO-UHFFFAOYSA-N 405.479 5.287 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1117978 VRCBJIYHERFDKU-UHFFFAOYSA-N 417.353 5.078 0 50 HKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)sc2c1 1162539 HZJKGNRLMSVETD-UHFFFAOYSA-N 413.351 5.733 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc(OC(C)C)c4)cc3n2)cc1 1166541 QDPISTKIXRIEBW-UHFFFAOYSA-N 400.482 5.077 0 50 HKAA CC(C)(C)OC(=O)n1cc(Br)c2c(OCc3ccccc3)cccc21 2563784 UACXJDPPSVYRDI-UHFFFAOYSA-N 402.288 5.766 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccccn2)Nc2ccccc2-3)cc1 2978118 OJJTWNSBTKCKHL-NRFANRHFSA-N 413.506 5.037 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2cccc(Cl)c2)[C@H](c2ccccc2OC)C1 4012493 UDCXAASAEZUJPD-NSFRLNINSA-N 418.924 6.378 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@H]3CCCC[C@H]3C)c3ccccc3n2)c(OC)c1 5676834 ZGMJFTQDQALWNC-IERDGZPVSA-N 404.510 5.228 0 50 HKAA COc1ccc2nc(C)cc(Nc3ccc(OCc4ccccc4Cl)cc3)c2c1 6266035 AJYYNRJECSPCJK-UHFFFAOYSA-N 404.897 6.528 0 50 HKAA C[C@@H](NC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)c1cccs1 11879046 UPVLHVPMCKCBTO-QGZVFWFLSA-N 417.534 5.199 0 50 HKAA COc1cccc(-c2nc(CN(C)C[C@]3(c4ccccc4)CC3(C)C)c(C)o2)c1OC 11998808 HQBBSIBPHRUIKH-SANMLTNESA-N 420.553 5.467 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(Cc2cccnc2)C1 12434508 YLADXVYXGHQUOJ-QFIPXVFZSA-N 410.521 5.081 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC2CCCC2)c1OC 12439172 YGIYSCNXDWVZKC-RUZDIDTESA-N 418.537 5.240 0 50 HKAA CC(C)n1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2 14057016 HYXQTPKBNXPAFL-CQSZACIVSA-N 418.031 6.658 0 50 HKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1 20783763 PPJBNMOOWHPFMP-SANMLTNESA-N 419.532 5.205 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3ccccc3C(F)(F)F)c(C)o2)cc1OC 55198336 ZWSZJBDDFPLFHR-UHFFFAOYSA-N 420.431 5.318 0 50 HKAA CC(C)(C(=O)O)c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 157686172 HONZAHFIGISEHY-UHFFFAOYSA-N 401.462 5.410 0 50 HKAA Cc1ccc([C@H]2CCCCCN2C(=O)Nc2c(C)cccc2C(=O)N2CCCC2)o1 170634728 CDHYBZSVBPHELI-HXUWFJFHSA-N 409.530 5.282 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 229985508 AIKRVADVIYMACM-YAJHFMINSA-N 410.539 5.059 0 50 HKAA Cc1cccc([C@H](NC(=O)c2c(F)cc(C(F)(F)F)cc2F)c2ccccn2)c1 464402768 TUFRWSHKLYMZQY-IBGZPJMESA-N 406.354 5.206 0 50 HKAA C[C@](CC(=O)Nc1cc(Cl)cc(Cl)c1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875324174 KOWLBNBCMXWEKL-QGZVFWFLSA-N 421.107 5.671 0 50 HKAA CC(C)CC(=O)Nc1ccc(Cl)c(-c2nc(-c3ccn(-c4ccccc4)n3)no2)c1 1875352818 QIRBYPKGADEIOK-UHFFFAOYSA-N 421.888 5.227 0 50 HKAA Cc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1C 640942 PQELCECLJMNUFX-UHFFFAOYSA-N 407.080 5.868 0 50 HKAA CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1ccco1 667841 HKPDAFGWVZBQQY-UHFFFAOYSA-N 405.475 5.979 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1Cl 980488 WPPWTSLKUFHLGJ-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(=O)O 2774615 MPQATARIQCNXHG-QGZVFWFLSA-N 400.503 5.772 0 50 HKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)NCc3cccc(Cl)c3)c2c1 2867872 GLRVETDESODDMW-UHFFFAOYSA-N 401.897 5.497 0 50 HKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 6182070 UZMDSMZHXIQDKE-BDYUSTAISA-N 406.485 6.091 0 50 HKAA Cc1cccc(NC(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Cl)n1 6700957 UWXOWBJOZDZRHP-UHFFFAOYSA-N 400.265 5.201 0 50 HKAA Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12058055 JJCUOBSXQROCST-DEOSSOPVSA-N 419.525 5.179 0 50 HKAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NCc2nc3c(s2)CCCC3)C1 12711796 MKLNKFNSWBGKKB-LJQANCHMSA-N 410.562 5.150 0 50 HKAA Brc1cccc(N2N=C(/C=C/c3cccs3)C[C@@H]2c2cccs2)c1 13305627 YDBNCYSTLUMTID-GFOMBABLSA-N 415.381 6.593 0 50 HKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1 13331395 ANSRSERXTHWHQP-UHFFFAOYSA-N 402.420 5.519 0 50 HKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc5c(c4)OCO5)nc32)cc1 20602994 BWPKZHACZHJVNL-UHFFFAOYSA-N 423.394 5.770 0 50 HKAA CC(C)Sc1ccccc1CN(C)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173633 MBZNOZPDFFANOU-DEOSSOPVSA-N 402.563 5.713 0 50 HKAA CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C(=O)O)c1ccccc1 148240522 RFFHDMSVOGQLQI-QHCPKHFHSA-N 415.489 5.172 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cccc(Cl)c1 195924140 PLLAKAFNKUYEMM-UHFFFAOYSA-N 401.610 6.396 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3cccs3)C2=C1O 888089557 MZNAKJUKIQLDKH-OAQYLSRUSA-N 405.523 5.209 0 50 HKAA COc1cc(Cl)c(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)cc1Cl 1875325449 XXQABTLFALYLIH-UHFFFAOYSA-N 408.306 5.470 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 1085361 ATIWXSVSVPMBDZ-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA biogenic,in-vitro O=C(OCc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 1861927 XWUJMHNOKDGDSM-UHFFFAOYSA-N 418.290 6.021 0 50 HKAA CC[C@@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 2838081 IZVGTPDTDOYBMG-GOSISDBHSA-N 418.562 5.760 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(OCC(C)C)cc4)c3C)nc2c1 2936367 ASIJESWVBDUWRO-UHFFFAOYSA-N 414.505 6.399 0 50 HKAA CCCC1CCC(c2ccc(-c3noc(-c4ccc(OC(F)F)cc4)n3)cc2)CC1 4020408 MNEYEHPRJKZQRM-UHFFFAOYSA-N 412.480 7.079 0 50 HKAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 4651316 DWXGVDQDTTVSLA-ZJRYTYELSA-N 415.599 5.595 0 50 HKAA C[C@@H](CNC(=O)C(c1ccccc1)c1ccccc1)OC12CC3CC(CC(C3)C1)C2 4687155 QQTSWTSOISODCW-MQAYZUIZSA-N 403.566 5.309 0 50 HKAA Cc1nc2c(-c3ccccc3)c(C)nn2c(NCc2cccnc2)c1Cc1ccccc1 5516355 DSOQUHDYONPRMD-UHFFFAOYSA-N 419.532 5.611 0 50 HKAA COC(=O)c1sc2cc(NC(=S)N3CCc4ccccc43)ccc2c1Cl 6397381 JRHKKMMZITYGAY-UHFFFAOYSA-N 402.928 5.101 0 50 HKAA Cc1c(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)[nH]c2ccccc12 11763207 VTOJLEZSHUGQPA-UHFFFAOYSA-N 409.961 5.761 0 50 HKAA COc1ccc(CCn2ccc(-c3sc(NCc4ccc(C)o4)nc3C)n2)cc1 12039144 FNKXGNKRPJDYCB-UHFFFAOYSA-N 408.527 5.080 0 50 HKAA COc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 13381995 UMBVRXMFNZZUDG-SQHAQQRYSA-N 406.485 6.091 0 50 HKAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 17087381 KOVJHBITWRXZFU-QZTJIDSGSA-N 406.507 5.307 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C 22060415 YRWIUNJQYGATHV-FTLVODPJSA-N 402.663 6.361 0 50 HKAA biogenic,in-vitro CC(C)CNC(=O)[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 71771974 HUMXZYXRXDDZOG-LFZVSNMSSA-N 401.635 5.335 0 50 HKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348340 DQHKOPGHSPUDFM-MPKZQNRASA-N 400.559 5.718 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(Cl)cc3Cl)cc12 793971 PRXVREDFTXCDGU-UHFFFAOYSA-N 402.306 5.955 0 50 HKAA C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@H]1Sc2ccccc2NC1=O 1061718 NJYCHDDDGQDHPT-YCRPNKLZSA-N 404.491 5.167 0 50 HKAA O=C(NC1CCCCC1)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2088980 YCRBWMHEBBQHMC-UHFFFAOYSA-N 409.327 5.727 0 50 HKAA COc1cccc(-n2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 2296883 WXPIKKPCWSJSGB-UHFFFAOYSA-N 404.535 5.329 0 50 HKAA Cc1ccccc1-n1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 2300188 XFHYKUUZDCOJEO-UHFFFAOYSA-N 418.587 5.927 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2977557 BXRZQFCMCKCCTA-MRVPVSSYSA-N 412.622 6.072 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cnn(Cc2c(Cl)cccc2Cl)c1 4651341 BYXQBLRWYKBPAJ-UHFFFAOYSA-N 418.368 5.783 0 50 HKAA CCCCC(=O)N(c1nc(-c2ccc(OCC)cc2)c(C)s1)c1ccccc1F 4978793 PWPBVMPKHPJVKP-UHFFFAOYSA-N 412.530 6.511 0 50 HKAA Cc1oc(-c2ccc(C(=O)NCc3ccccc3F)cc2)nc1COc1ccccc1 6940994 ITGGVSCFQOEPPY-UHFFFAOYSA-N 416.452 5.298 0 50 HKAA COc1cccc(OC[C@H]2CCCN(Cc3nc(-c4cccc(F)c4)oc3C)C2)c1 11707624 LCYXAZKLEPJFOR-SFHVURJKSA-N 410.489 5.089 0 50 HKAA O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12431600 SJWBLPFLMIHRSV-QFIPXVFZSA-N 405.860 5.143 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(c3ccc4ccccc4n3)C2)c(C)c1 12475070 MYVUQNVPHKCQFA-IBGZPJMESA-N 403.526 5.187 0 50 HKAA COc1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)ccc1F 14979361 PIFYAIMJWIBQKR-RUZDIDTESA-N 401.485 5.167 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccc(O)c1)CC2 22023247 PDGYCJFWVCZYMI-XMMPIXPASA-N 409.913 5.211 0 50 HKAA CCCC[C@H](CC)CN1C(=O)c2c(Br)sc(Br)c2C1=O 86003211 AOZLCBYWDXFKCJ-QMMMGPOBSA-N 423.170 5.086 0 50 HKAA in-vitro C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 97973034 BADUKLRFTFBRSD-MFRNJXNGSA-N 415.662 5.760 0 50 HKAA CC(C)(C)OC(=O)[C@H](CC1CCCCC1)NC(=O)c1sc2cccnc2c1Cl 2325853091 CUYQVJXDCWWLBK-AWEZNQCLSA-N 422.978 5.360 0 50 HKAA COc1ccc(Oc2coc3cc(OC(=O)CCc4ccccc4)ccc3c2=O)cc1 939433 DGHVOYLFIRBNQE-UHFFFAOYSA-N 416.429 5.132 0 50 HKAA O=C1c2ccc(-c3ccccc3)cc2C(=O)N1C1c2ccccc2Oc2ccccc21 1082474 RGYIXAADILHVPI-UHFFFAOYSA-N 403.437 5.845 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1cccs1 1176595 RKGDWVDCEGZCMN-UHFFFAOYSA-N 409.561 5.460 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1sc2cc(Cl)ccc2c1Cl 3209505 DPYWUMDXOQZDSG-UHFFFAOYSA-N 424.658 7.133 0 50 HKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NCc1ccccc1 4724457 LCYFUYZOKXSGLY-SSZFMOIBSA-N 413.908 5.522 0 50 HKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@H](c1ccccc1Cl)C2 4912715 FJJUJVXWUKFLKW-MRXNPFEDSA-N 407.897 5.348 0 50 HKAA CSc1cccc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c1 12314915 XASOOGGPNWVOCZ-UHFFFAOYSA-N 409.517 5.245 0 50 HKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c(Cl)c1 13331633 FRQHGWXBIVGHKO-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@H](c1ccncc1)O2 100706834 NDJPEGXAQGILCC-LPHOPBHVSA-N 412.312 5.148 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257355875 DDJMOMHMVFXEQF-MBMHEVGUSA-N 400.691 7.923 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N(C)C[C@@H]3CC3(C)C)c12 1875317613 FWYNULGNAGNCKZ-HNNXBMFYSA-N 417.431 5.335 0 50 HKAA C[C@H](Cc1cncc2ccccc12)C(=O)Oc1ccc(Cl)cc1Br 2325824468 CBXZBSMSDJYZCY-GFCCVEGCSA-N 404.691 5.435 0 50 HKAA O=C(Nc1ccc(Cl)cc1F)c1ccc(C(=O)Nc2ccc(Cl)cc2F)cc1 657379 YUKAZFFCUOETIO-UHFFFAOYSA-N 421.230 5.776 0 50 HKAA CCOc1ccc(CC(=O)Nc2c(C(C)=O)oc3ccc(Cl)cc23)cc1OCC 720280 MEYWOURBMYFFMF-UHFFFAOYSA-N 415.873 5.267 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 1076454 RCEHLXNXKXJPLP-UHFFFAOYSA-N 422.550 5.227 0 50 HKAA C[C@H](Oc1ccccc1Cl)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 1076815 TWDLWCSVRQFQEV-NSHDSACASA-N 423.922 5.029 0 50 HKAA COc1cc(NC(=O)c2ccc(C)c(C)c2)ccc1NC(=O)c1ccccc1Cl 1141203 XKGUDQFNLINMFB-UHFFFAOYSA-N 408.885 5.470 0 50 HKAA Cc1cc(OCC(=O)Nc2cc(Cl)ccc2Cl)cc(C)c1Br 1159776 YDJNHLWYISTGBC-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA Cc1ccsc1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 1160434 GINFQOGTZCVKFT-NRFANRHFSA-N 418.547 5.704 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(Cl)cc1 1190535 PGVNGIOGCXCVFP-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cn1c(CC(=O)Nc2ccc(Cl)cc2)c(Sc2ccccc2)c2ccccc21 2176617 VOGXIWSZLVTTER-UHFFFAOYSA-N 406.938 6.164 0 50 HKAA Nc1ccccc1N(c1ccccc1Br)c1ccccc1Br 3075592 UVGLEAKDZOPBGM-UHFFFAOYSA-N 418.132 6.264 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(OC)cc3)=NN21 4854171 BQKCJKCJYJBMRE-AZUAARDMSA-N 401.304 5.127 0 50 HKAA CCCCC1CCC(c2ccc(-c3ccc(C4CCC(CC)CC4)c(N)c3)nc2)CC1 4891630 QIAPFLAUKTXPGJ-UHFFFAOYSA-N 418.669 8.479 0 50 HKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Cl)O2 6048355 YOYDGAKQGHRCNZ-UPVQGACJSA-N 404.897 5.981 0 50 HKAA Cc1nn(C)c(C)c1CN(Cc1nc(-c2cccc3ccccc23)oc1C)C1CC1 11879025 BOPLNMFAWBFQBL-UHFFFAOYSA-N 400.526 5.318 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)/C(=C\c1cccs1)NC(=O)c1cccs1 13784769 YATHHSDDHLGKMD-RVDMUPIBSA-N 422.453 5.238 0 50 HKAA O=C(/C=C/c1ccccc1)N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl 16790439 TUYHAQLWLNYJGE-OFAQMXQXSA-N 405.108 5.245 0 50 HKAA CCc1ccc(C2=NN3[C@H](c4ccc(C(=O)OC)cc4)Oc4ccccc4[C@H]3C2)cc1 254600708 IJPFMXHCMWJHRK-NOZRDPDXSA-N 412.489 5.278 0 50 HKAA O=C1C[C@@H]2C[C@]34C=CC[C@@H]3CC[C@@H]4[C@@H]2[C@@H]1[C@@H]1CC(=O)[C@@H]2[C@@H]1C[C@]13C=CC[C@@H]1CC[C@H]23 257356624 JKBSTNQKKYEMPU-OHRWMWNRSA-N 402.578 5.382 0 50 HKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc([C@]3(C)CCO3)cc2)c1 1875335620 ZPHJPHDQVDZROB-DEOSSOPVSA-N 406.913 5.527 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccc(C(F)(F)F)c(Cl)c3)o2)nc1-c1ccc(F)cc1 1875363361 MYQFFWXBXFOQOC-UHFFFAOYSA-N 420.793 7.123 0 50 HKAA CCC[C@@H](N[C@@H](c1ccccc1)c1cnn(C)c1)c1ccc(Oc2ccccc2)cc1 2325822472 ZQZKFPCYHWJUPV-SXOMAYOGSA-N 411.549 6.433 0 50 HKAA COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1 634998 HGXBPTMDTGHWSJ-UHFFFAOYSA-N 411.457 5.259 0 50 HKAA CCc1cc(C(=O)OC)c(NC(=O)OCC2c3ccccc3-c3ccccc32)s1 690047 YWWLRLZHUHIOCG-UHFFFAOYSA-N 407.491 5.458 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1C 882197 OWLAGOVBIOCPPJ-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1cccc(C(=O)Nc2ccc(O[C@@H](C)C(=O)c3ccc(Cl)cc3)cc2)c1 993046 AVXVFJOBRYRJER-HNNXBMFYSA-N 409.869 5.251 0 50 HKAA Cc1cccc(-c2nc3c(c(SCC(=O)Nc4ccccc4C)n2)CCCC3)c1 1111390 YNQWDSBQLORDMX-UHFFFAOYSA-N 403.551 5.370 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 1173470 AAKZOROCWMSUJV-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1ccc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)c(OC)c1 1181991 ZPTRCXCKUJSLAS-INIZCTEOSA-N 412.283 5.094 0 50 HKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1cccc(Cl)c1 1770861 XJYZOPDDAVMUQD-UHFFFAOYSA-N 411.240 5.986 0 50 HKAA O=C1OC(c2cccs2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1 2824041 TZCRAKGXSQKKNF-PXLXIMEGSA-N 411.482 5.825 0 50 HKAA COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F 4670916 MEPXQVRXJLIKQB-UHFFFAOYSA-N 404.485 5.227 0 50 HKAA Cc1ccc(NC(=O)N(C)Cc2ccccc2)cc1NC(=O)N(C)Cc1ccccc1 4776117 NQZYLGNFFXADBD-UHFFFAOYSA-N 416.525 5.323 0 50 HKAA Cc1ccc(-c2csc(Cc3nc(-c4cc5ccccc5oc4=O)cs3)n2)cc1 8687232 VNBFIYLSKXPSFD-UHFFFAOYSA-N 416.527 5.939 0 50 HKAA CC[C@H]1Cn2nc(-c3ccc(Cl)cc3Cl)c3nc(C)cc(c32)N1CC1CC1 13672686 SUCZRVASFXLXDM-HNNXBMFYSA-N 401.341 5.722 0 50 HKAA in-vitro 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 43758230 OYXZMSRRJOYLLO-HKFFUOJPSA-N 402.663 6.360 0 50 HKAA O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1 84495542 XKTUKRBLWOHYIL-MLPAPPSSSA-N 400.217 5.016 0 50 HKAA C[Si](C)(C)[C@H]1C=C(CCC2=C[C@H]([Si](C)(C)C)c3ccccc32)c2ccccc21 169838998 SFGZUGXRFRYLEU-UIOOFZCWSA-N 402.730 7.883 0 50 HKAA FC(F)(F)c1cc(NC[C@H]2CCCO[C@H]2c2ccccc2)nc(-c2cccnc2)n1 170629640 SEBXYLRCQUNBQB-UZLBHIALSA-N 414.431 5.137 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2c(F)cccc2Cl)cc1 248254851 RPHYZZHFKOFWGP-REWPJTCUSA-N 408.860 5.730 0 50 HKAA CCC[C@@H](N[C@@H]1CCc2cn(C(C)C)nc2C1)c1ccc(Oc2ccccc2)cc1 2325822160 GSGNMORIIOLSHJ-RCZVLFRGSA-N 403.570 6.245 0 50 HKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccc(F)cc2)C[C@H]1C 898842 LFRQTWSWOWCILZ-MZNJEOGPSA-N 402.469 5.359 0 50 HKAA CC(C)(C)C(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 1070744 GMWMYSTWUPKBKN-UHFFFAOYSA-N 407.695 5.895 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)c1 1173144 APCAEEZZEWDZIQ-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA O=C(Cc1ccccc1)NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl 1181053 SXFFYRZKAFUCPR-UHFFFAOYSA-N 421.909 5.204 0 50 HKAA Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccc(Cl)cc4)c12)CCCC3 2848770 CGTYLMMHMLCMGD-UHFFFAOYSA-N 418.949 6.309 0 50 HKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4cccs4)n3)cc2)cc1 2849094 SWFTYZSCQYHMAR-UHFFFAOYSA-N 405.479 5.045 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4F)ccc3o2)cc1 4710942 MDBIQSSJXCDZTL-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1 4912261 YJCMTGQSDPCKAG-FQEVSTJZSA-N 417.505 5.300 0 50 HKAA CC[C@H](C)N(C(=O)C(F)(F)F)c1ccc(N(C(=O)C(F)(F)F)[C@H](C)CC)cc1 5673916 BEERDLZZARLXSR-TXEJJXNPSA-N 412.374 5.074 0 50 HKAA COc1cc2c(cc1NC(=O)c1cc(-n3cnnc3)ccc1Cl)oc1ccccc12 8444181 BGIKPARUPLRKKZ-UHFFFAOYSA-N 418.840 5.081 0 50 HKAA COc1cc2c(cc1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)oc1ccccc12 8455243 ZKUFJOQLFGFPMA-UHFFFAOYSA-N 423.778 5.253 0 50 HKAA CCOc1cc(/C=C2/SC(=N)NC2=O)ccc1OCc1ccc(Cl)cc1Cl 8934823 YJPHRXUIMMHLAM-CAOOACKPSA-N 423.321 5.110 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 9007525 VFPDDNYXDCGRER-UHFFFAOYSA-N 420.925 6.016 0 50 HKAA Cc1oc(-c2cccc(F)c2)nc1CN1CCC(Oc2cccc(Cl)c2)CC1 12112380 NOESWKWDNOZREF-UHFFFAOYSA-N 400.881 5.486 0 50 HKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3c(F)cccc3F)C2)c1 12154546 UNOOCHPUPZJBOA-GOSISDBHSA-N 407.464 5.058 0 50 HKAA CC(C)(C)c1ccc(CSc2nnc(NC(=O)CCc3ccccc3)s2)cc1 16996023 LWVPNQSYGOELQG-UHFFFAOYSA-N 411.596 5.699 0 50 HKAA COc1ccc(OC)c(-c2nc3cc(Cl)ccc3cc2CN(C)Cc2ccon2)c1 72478159 WVHGQSRBTTWRFX-UHFFFAOYSA-N 423.900 5.192 0 50 HKAA COC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)Oc2ccc(Cl)cc2)[C@@H]1c1ccccc1 245380142 SBVGYZKXYZKRFK-MESAYYPLSA-N 420.892 5.232 0 50 HKAA C[C@@H]1CCC2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@](O)(C(F)(F)F)[C@H]2C1 248339549 TUYBBCIRRSHTAP-ANTHHZPCSA-N 415.868 5.327 0 50 HKAA CCOc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1 671138 AVXMBYVDCWULCX-UHFFFAOYSA-N 400.272 5.019 0 50 HKAA Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C(C)C)ccc3c2=O)c1 939323 BWTUDVAFCWUXCC-UHFFFAOYSA-N 420.383 5.782 0 50 HKAA O=C(CCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1 1129545 LGFQLVUDQRVTIG-WJDWOHSUSA-N 421.305 5.059 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc4ccccc4c3)c3ccccc3n2)cc1 2738949 KYGHPOIUMLWSRB-UHFFFAOYSA-N 402.497 6.870 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 2881781 SBVZQEWOXCCBNB-NSHDSACASA-N 414.914 5.138 0 50 HKAA Cc1csc(CN(C)C(=O)c2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)n1 14948577 RIUPZETYWJNTDL-UHFFFAOYSA-N 411.914 5.109 0 50 HKAA CCOC(=O)/C=C(\C)Nc1ccc(Oc2ccc(N/C(C)=C/C(=O)OCC)cc2)cc1 101116556 LPTMNIKIBXWJJH-YTEMWHBBSA-N 424.497 5.237 0 50 HKAA CCOc1cccc2cc([C@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc12 170612698 NZJXIUZOPYECER-QGZVFWFLSA-N 411.889 5.214 0 50 HKAA CCCCC[C@@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@]1(O)c1ccccc1 248195474 PDXVYZCYGBPUAD-GKQHHHCTSA-N 413.605 6.889 0 50 HKAA Cc1cc(F)ccc1-n1cc(O)c(C(=O)N[C@@H](c2ccc(CC(C)C)cc2)C2CC2)n1 1875336185 USQNMHSJIGDCOI-QHCPKHFHSA-N 421.516 5.105 0 50 HKAA COC[C@H](c1cccc(C(F)(F)F)c1)N(C)C(=O)c1cccc(-c2ccncc2)c1 1875349877 QZHXMKJBMXDKRD-OAQYLSRUSA-N 414.427 5.227 0 50 HKAA CN(C(=O)[C@H]1[C@H]2CC[C@@]1(c1ccnn1C1CCC1)C2)C1c2ccccc2-c2ccccc21 2325829868 UWJMFVIWLCQXBM-IRTCRQIFSA-N 423.560 5.504 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COc1ccc(CC)cc1 1777665 AZAPZBUOOCJESX-UHFFFAOYSA-N 409.507 5.172 0 50 HKAA COc1ccc(-c2oc3ccccc3c(=O)c2OCc2c(F)cccc2Cl)cc1 1791363 MGQTYCVQRDGLTM-UHFFFAOYSA-N 410.828 5.840 0 50 HKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1C 2079372 ANUYMWMGDAGJNG-UHFFFAOYSA-N 401.893 6.700 0 50 HKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccccc2)N1Cc1ccccc1Cl 2416126 NKBOFPOZUDNFAV-OAQYLSRUSA-N 401.849 5.192 0 50 HKAA CC1(C)Cc2nc3sc4c(NCCc5ccccc5)ncnc4c3cc2CS1 2447320 KWUSJWALFZNSNT-UHFFFAOYSA-N 406.580 5.462 0 50 HKAA O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2577892 KYXCSTPOLMVGMS-QHCPKHFHSA-N 407.510 5.339 0 50 HKAA in-vitro O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccc(-c2ccccc2)cc1 2828326 WXPMPCPSFXCYER-UHFFFAOYSA-N 408.526 5.732 0 50 HKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1-c1ccccc1 2843269 NVGDYEZKSPNREY-UHFFFAOYSA-N 402.346 6.532 0 50 HKAA CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 3388323 RPFGJCBPVBOQAW-OSPHWJPCSA-N 402.469 5.359 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@H](C)c1ccncc1 13281432 YSCYUCQSRQDUKC-CQSZACIVSA-N 411.552 5.034 0 50 HKAA CCc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)cc1 19732630 VLKVACODVUQBHI-AREMUKBSSA-N 421.968 6.067 0 50 HKAA COc1ccccc1-c1cc(C(F)F)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1 20602972 UTHSWXUVOFAOIQ-UHFFFAOYSA-N 409.411 6.050 0 50 HKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1c(F)cc(Br)cc1F 118762645 GSXWOVWEYBFNOM-UHFFFAOYSA-N 408.239 5.404 0 50 HKAA O=C(c1cc2cc(Br)ccc2o1)N1CC[C@@H](C(F)(F)F)C2(CCC2)C1 225772406 ASHFGIZCFNMITM-OAHLLOKOSA-N 416.237 5.390 0 50 HKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(-c4nn[nH]n4)c(Cl)c3)ccc21 2325895004 LDOPDOSGRZPZKU-UHFFFAOYSA-N 409.921 5.121 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2 970534 LHKZWSMZTCHOEY-UHFFFAOYSA-N 410.564 5.892 0 50 HKAA CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4ccccc4)cc3)cccc12 1059652 ZTXXZVQTBADCKB-UHFFFAOYSA-N 402.519 5.374 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccc(Cl)cc1C 1144162 RLZOOIVIYSILPG-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(OCCOc2ccccc2)cc1 1791654 AXQCSVQTRMFXOM-UHFFFAOYSA-N 401.384 5.416 0 50 HKAA Cc1cc(C)cc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1830297 QHWHHHSOZIDSOZ-UHFFFAOYSA-N 418.924 5.803 0 50 HKAA COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCCC2 2749760 BWQKMDNYMSJNJS-UHFFFAOYSA-N 412.338 5.753 0 50 HKAA COc1cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c(OC)cc1Cl 2912456 HPTBJOVNIGPHON-UHFFFAOYSA-N 422.937 6.891 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(Cl)c1 2979427 OCKMWRQYHDIWNA-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@H](c3cnn(C)c3C)C2)cc1 13960598 KUKJZBDXPOIPEO-HSZRJFAPSA-N 413.550 5.516 0 50 HKAA CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2)C1=O 14009111 IHNSQYQKKGICTP-WJDWOHSUSA-N 404.285 5.089 0 50 HKAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(SC)cc2)c(C)n1 20450052 CGCIKAZNVXLOPC-RUZDIDTESA-N 416.594 5.562 0 50 HKAA CC[C@@H](C(=O)Nc1ccccc1NC(=O)[C@H](CC)c1ccccc1)c1ccccc1 683150 KADTYUNLWFGNCD-FGZHOGPDSA-N 400.522 5.951 0 50 HKAA O=S(=O)(Nc1ccc(-c2cn3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1 1182664 VTTHOIOIWMJOLU-UHFFFAOYSA-N 418.305 5.109 0 50 HKAA CC(=O)Nc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 1217830 DPLNRZODALOKJK-UHFFFAOYSA-N 404.253 5.168 0 50 HKAA CCCOc1ccc(-c2csc3ncn(CCCc4ccccc4)c(=O)c23)cc1 1912012 LXBDQKUCPSDJJQ-UHFFFAOYSA-N 404.535 5.547 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2ccccc2)Nc2ccccc2-3)cc1 2113804 BKEDGWZQHDMHMI-QFIPXVFZSA-N 412.518 5.642 0 50 HKAA CCC[C@H](C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2865439 ARGKKXWACBPXPN-HNNXBMFYSA-N 402.523 5.909 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 2936470 SFPPPRWVCZUOTA-UHFFFAOYSA-N 416.477 5.858 0 50 HKAA O=C(Oc1ccc2ccccc2c1Br)C(c1ccccc1)c1ccccc1 2952804 SBZJQVLORWVETO-UHFFFAOYSA-N 417.302 6.340 0 50 HKAA Cc1cc(OC(=O)Nc2ccccc2C(F)(F)F)c(Br)cc1Cl 4760444 BSEZVOGAIFSKHB-UHFFFAOYSA-N 408.601 6.041 0 50 HKAA COc1ccc([C@H](N2CCCCC2)[P@](=O)(c2ccccc2)N2CCCCC2)cc1 5661690 IMOVVWMXAMCKHN-FUFSCUOVSA-N 412.514 5.269 0 50 HKAA COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CCC1CCCCC1 6421462 IMHSMQXHMGPZOV-UHFFFAOYSA-N 410.514 5.255 0 50 HKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)/C=C/c1ccc(OC)cc1 16246716 SAULSWDMTUOQEL-LFYBBSHMSA-N 411.454 5.001 0 50 HKAA COc1ccc(-c2csc(NC(=O)CSc3ccc(Cl)cc3)n2)cc1OC 16448791 SBAIUGATIFVXTD-UHFFFAOYSA-N 420.943 5.212 0 50 HKAA Cc1cc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)ccc1Cl 16944772 VJAKTHFZTWLHOT-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA O=C(Nc1ccc(CN2CCOCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 20457862 RARVENVSICZKLW-UHFFFAOYSA-N 421.349 5.293 0 50 HKAA CC(C)c1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1 55529488 BALYSPHUAUPNKJ-UHFFFAOYSA-N 413.565 5.385 0 50 HKAA CC(C)[C@@H](C(=O)N[C@@H](C)c1ccc(NC(=O)Nc2ccccc2)cc1)c1cccnc1 225491754 FGZVKCHYFBHYPP-FDDCHVKYSA-N 416.525 5.343 0 50 HKAA COC(=O)c1cc(C)sc1NC(=O)c1sc2cccc(Cl)c2c1Cl 649050 LAXKSJRHVSKUSL-UHFFFAOYSA-N 400.308 5.617 0 50 HKAA CCc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 1212324 XQMUNGQSJMLMSO-UHFFFAOYSA-N 420.896 6.037 0 50 HKAA CCOc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccc(Br)cc2)c1 2874438 XUORGCROUHHFEG-NRFANRHFSA-N 410.311 5.367 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)oc2cc1C 2933563 MEVBPQVIFYXSIP-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA FC(F)(F)c1ccccc1[C@H]1CC(c2cccs2)=NN1c1ccc(Cl)cc1 4611229 FSOKZAHKLNBIEB-GOSISDBHSA-N 406.860 6.776 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC12CC3CC(CC(C3)C1)C2 4686112 NTXNMYOAWAMKIW-UHFFFAOYSA-N 402.897 5.389 0 50 HKAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(/C=C/c3ccccc3)n2)cc1 4729124 SBJAPBIHNGFHHM-LFIBNONCSA-N 411.461 5.097 0 50 HKAA CCOC(=O)c1c(NC(=S)N2C[C@H](C)C[C@@H](C)C2)sc2c1CCCCCC2 6595173 ZXQYRXIYMLMLEP-HUUCEWRRSA-N 408.633 5.259 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2occc2C)cc1 11874794 UPXZUVITJQNXCF-HSZRJFAPSA-N 400.478 5.256 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccccc3F)C2)cc1 11933865 MZFXUUWCZNITKB-NRFANRHFSA-N 418.512 5.352 0 50 HKAA COc1cccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)c1 12194120 FGUZPURYQACTJD-JOCHJYFZSA-N 414.505 5.489 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@@H]2c2nc3ccccc3s2)c(C)o1 12470353 IHFKXAWBYDGFOC-LJQANCHMSA-N 405.523 5.605 0 50 HKAA Clc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 13777893 DTOBGDCSMFDRIY-AHWVRZQESA-N 410.904 6.736 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)c(C)c1 25582597 NGSZYDCOZFRPGO-VWNXMTODSA-N 406.888 6.338 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)NCCC(c1ccccc1)c1ccccc1)[C@H]2C(=O)O 101658156 DHJHVSUPQKWXTJ-SDZTWWDVSA-N 417.549 5.018 0 50 HKAA O=C(c1c(Cl)cccc1Cl)N1N=NN[C@@H]1c1ncc(C(F)(F)F)cc1Cl 263640038 UOZYDBCDNVEVMH-LBPRGKRZSA-N 424.597 5.087 0 50 HKAA Cc1ccccc1-n1cc(COC(=O)C2(c3ccc(C(C)(C)C)cc3)CCC2)nn1 1875343875 XKUAGCLOBSSSKC-UHFFFAOYSA-N 403.526 5.038 0 50 HKAA O=C(Nc1nnc(-c2ccncc2)s1)[C@H](Sc1ccccc1)c1ccccc1 1053363 HABASNIJKQPGCT-GOSISDBHSA-N 404.520 5.072 0 50 HKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(OC(F)F)cc3)c2c1 1073507 CXVCDUVJMVNJFG-UHFFFAOYSA-N 405.404 5.459 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)COc4ccc(C(C)C)cc4)cc3n2)cc1 1144057 LWYUGJQKQPKQRD-UHFFFAOYSA-N 414.509 5.178 0 50 HKAA CCOC(=O)c1ccc(NC(=O)/C(=C/c2ccc(OC)cc2)c2ccccc2)cc1 1167095 AKEDTSAOMXPIDP-HAVVHWLPSA-N 401.462 5.051 0 50 HKAA O=c1oc2cc(OCc3ccc(F)cc3F)ccc2cc1-c1nc2ccccc2s1 2667154 GWGWZWGBMHNIQD-UHFFFAOYSA-N 421.424 5.927 0 50 HKAA biogenic Brc1ccc(-c2nnc(SCCCCOc3ccccc3)o2)cc1 2855319 CJAPFDGVNUFFHV-UHFFFAOYSA-N 405.317 5.450 0 50 HKAA Cc1cc(C)c(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c(C)c1 2897247 PRHZCPAYPKLTHX-UHFFFAOYSA-N 401.616 6.783 0 50 HKAA COc1cccc(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 5607298 CFJJGWMNGLHVFE-UHFFFAOYSA-N 414.549 5.402 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3cc(Cl)ccc3n2)s1 6284318 YYHZHXCZUDHUQF-UHFFFAOYSA-N 410.901 6.571 0 50 HKAA C[C@H](NC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)c1ccccc1 12193121 GNYUJWWXSMDMOO-IBGZPJMESA-N 411.505 5.137 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccc(O)cc2)CC1 12701399 OKWWUENATXPHKN-UHFFFAOYSA-N 420.484 5.174 0 50 HKAA O=C(CCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 12714994 VIRKRCWQLLZQCG-XMMPIXPASA-N 420.965 5.990 0 50 HKAA COc1cc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(C)c3n2)ccc1OC(F)F 13961016 VXWUJBJTSNGMKG-UHFFFAOYSA-N 413.346 5.142 0 50 HKAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)c2scc3c2CCCC3)C1 14997521 LGXVJJAPMAMVCK-QGZVFWFLSA-N 405.567 5.345 0 50 HKAA CCOc1cc(/C=C2\SC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1O 15009916 RQZYFMLINJLWGX-DHDCSXOGSA-N 410.278 5.339 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccccc1Cl)[C@@H]2O 253498624 XRVKATFJHJNMOP-DEIJYUEMSA-N 413.001 6.018 0 50 HKAA 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 257356618 JJFYNCJHSCTBPW-DCQDYCQTSA-N 400.647 6.424 0 50 HKAA CCOc1ccc(C(=O)Oc2cnccc2C2CCN(c3ccccc3)CC2)cc1 2325900018 IEQCYOUCXRWLJI-UHFFFAOYSA-N 402.494 5.084 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)C(=O)CCC4)c(C)c1 1208797 PLXJNRNUGTWVRR-UHFFFAOYSA-N 403.887 5.023 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)cc1 1212259 GZDFXMQKQDFUQC-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA O=C(Nc1ccc(I)cc1)Nc1ccc(Cl)cc1Cl 1234068 WQJZEJYYIXAISN-UHFFFAOYSA-N 407.038 5.242 0 50 HKAA Cc1cc(OCc2c(F)c(F)c(F)c(F)c2F)c2c3c(c(=O)oc2c1)CCCC3 1902667 RPHWAUIXGWZKLK-UHFFFAOYSA-N 410.338 5.255 0 50 HKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(Cl)cc1 2143658 GTAUPALVZVSYGZ-UHFFFAOYSA-N 413.471 5.904 0 50 HKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@@H](C)Oc1ccccc1 2841538 VFIVTFOLCQUHMQ-CYBMUJFWSA-N 401.509 5.059 0 50 HKAA CC(C)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 4309660 KNTQJDOEFMYBNM-HKUYNNGSSA-N 405.723 5.628 0 50 HKAA Cc1ccc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 9041226 YSBGYXCBRILGHP-UHFFFAOYSA-N 400.503 6.048 0 50 HKAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccccc4)n3)s2)ccc1F 11999742 KJHNDNPRCCXWHB-UHFFFAOYSA-N 408.502 5.123 0 50 HKAA Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccccc4Cl)oc3C)c2)n1 15078601 BFPQEJCHDDPVMP-UHFFFAOYSA-N 420.944 5.738 0 50 HKAA c1ccc([C@]23O[C@](c4ccccc4)(c4ccccc42)[C@H]2c4cccc5cccc(c45)[C@H]23)cc1 169615913 SAYUJFQTOWSBFN-UTRLAFKGSA-N 422.527 7.252 0 50 HKAA COc1ccc(S(=O)(=O)N(C)c2ccccc2-c2ccccc2)c(Cl)c1Cl 224628860 BVWAQYCDFQHGPE-UHFFFAOYSA-N 422.333 5.494 0 50 HKAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 670780 FCACOBJFBXUJSH-UHFFFAOYSA-N 400.865 6.010 0 50 HKAA O=C(Nc1ccccc1)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 670953 FULRTRILLBXROF-UHFFFAOYSA-N 406.894 6.059 0 50 HKAA Cc1ccc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)o1 675882 VJMJBLPSBNKBCO-UHFFFAOYSA-N 401.459 5.582 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc(-c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 753094 DXQFRBXIOIKTTI-UHFFFAOYSA-N 420.512 5.716 0 50 HKAA O=C(Nc1ncc(Br)cc1Br)c1cccc2ccccc12 756401 ICLZMMHFOQDOJR-UHFFFAOYSA-N 406.077 5.012 0 50 HKAA C[C@@H](Oc1cccc(Br)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 934667 UYBMRFBWICHNEN-SECBINFHSA-N 422.628 5.527 0 50 HKAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(Br)cc1 1088483 IUJCKKYFKILVTD-UHFFFAOYSA-N 401.285 5.015 0 50 HKAA CCn1c(SCC(=O)Nc2cccc(SC)c2)nnc1-c1ccccc1Cl 1108441 QZBZYHJTMNZXRW-UHFFFAOYSA-N 418.975 5.071 0 50 HKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2o1 1177540 SKXUWBWQUOSBRA-UHFFFAOYSA-N 422.893 6.005 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccc(CC)cc3)nc3ccccc23)cc1 1200551 IMEBFWXINQYFFR-UHFFFAOYSA-N 424.500 5.893 0 50 HKAA Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 1530974 SWLMUYACZKCSHZ-MRXNPFEDSA-N 411.785 6.637 0 50 HKAA biogenic,fda O=c1n(Cc2c(F)cccc2Cl)c2ccccc2n1Cc1c(F)cccc1Cl 2310142 PRXOXUFMTKZFTN-UHFFFAOYSA-N 419.258 5.485 0 50 HKAA CCCCSc1nc2c(c(=O)n1Cc1ccccc1)C(C)(C)Cc1ccccc1-2 2346873 SORFFQBPJOVHFT-UHFFFAOYSA-N 404.579 5.685 0 50 HKAA O=C(Cc1ccccc1)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2688114 SCAVMFDCXLWEMA-OAHLLOKOSA-N 409.165 5.487 0 50 HKAA COc1cc(OC)c(NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)cc1Cl 2754899 NDLFURRIRVNIFN-GFCCVEGCSA-N 407.963 5.822 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1 2904844 GFDVDFQYMZPZHD-UHFFFAOYSA-N 420.534 5.530 0 50 HKAA CC(C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 4872428 YRNMCUAPZJTQOT-UHFFFAOYSA-N 404.535 5.369 0 50 HKAA CCCC[C@@H](CC)COC(=O)CCSCCC(=O)OC[C@H](CC)CCCC 5821784 NKNLSBYMGKTWDT-WOJBJXKFSA-N 402.641 6.019 0 50 HKAA CCCN(C(=O)c1noc2c1COc1ccc(C)cc1-2)c1ccc(Cl)c(Cl)c1 6893173 FSYJLLAIDBHRDW-UHFFFAOYSA-N 417.292 5.906 0 50 HKAA COc1ccc2[nH]c(CN3CCC[C@@H](CCC(=O)Nc4ccccc4F)C3)c(C)c2c1 11878237 HKIUVCPWLWQNIX-SFHVURJKSA-N 423.532 5.255 0 50 HKAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)c1 12029850 QSUGDNFGKNQXCF-NRFANRHFSA-N 418.537 5.009 0 50 HKAA Fc1ccc(F)c(-c2cn[nH]c2[C@@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)c1 19792457 MHWZWDPCWAQUKW-GFCCVEGCSA-N 407.386 5.152 0 50 HKAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)cn1 20859012 GHIJPLHXEHHFQI-HSZRJFAPSA-N 400.551 5.136 0 50 HKAA COc1ccc([C@H]2[C@@H]3C(c4ccccc4)=NC4(CCCCCCCCCCC4)N23)cc1 25504124 FNBKCOOEYMPQGK-WPVVHWIUSA-N 416.609 6.924 0 50 HKAA CCOC(=O)[C@H](CC(C)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1 37246230 ILILSEQPAWMTJB-VWLOTQADSA-N 401.550 5.546 0 50 HKAA CC(C)CCC[C@H](C)CCC[C@H](C)CCCC[C@H](C)CCC[C@H](C)CCCC(C)C 38141547 PRAKJMSDJKAYCZ-LPOKLPNDSA-N 422.826 11.084 0 50 HKAA biogenic,in-man Cc1ccc(NC(=O)c2ccc(CN3CCN(c4ccccc4)CC3)cc2)cc1Cl 55477861 LHBFKPBAODEFFC-UHFFFAOYSA-N 419.956 5.223 0 50 HKAA COc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 245298156 XOEWGIOXIAIDSZ-ZYAQVELZSA-N 424.544 6.244 0 50 HKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253609840 VIBBLWWRIXYIGT-IZYMFAEASA-N 402.619 6.194 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)C[C@H](c1ccsc1)n1cccc1 263588740 XWRQUSZHVMDIKX-FCHUYYIVSA-N 419.550 5.213 0 50 HKAA O=C(NCc1ccc(C(F)(F)F)cc1Cl)c1ccc(-c2ccncc2)c(F)c1 1875358666 DVFRABPMJIHXHN-UHFFFAOYSA-N 408.782 5.490 0 50 HKAA CC[C@H](CC1CCCC1)C(=O)N(C)[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 2325817796 XNQJQUCWNBFHTF-JPYJTQIMSA-N 401.953 6.633 0 50 HKAA CC[C@H](Cc1ccc(F)cc1)NC(=O)CN(C)[C@@H](c1ccccc1)c1ccc(F)cc1 2332239317 GRMGHOIVUIFQQS-RSXGOPAZSA-N 422.519 5.124 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc3ccccc3c12 632559 QZRLZMVTKYXJNM-UHFFFAOYSA-N 422.278 5.263 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 1172685 ARYOTLUHYIIIQD-UHFFFAOYSA-N 406.825 5.172 0 50 HKAA Cc1cccc(NC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)n1 1199799 NKJXWMWABMIJIJ-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA CCOC(=O)c1c(NC(=O)COc2ccc(-c3ccccc3)cc2)sc(C)c1C 1744280 WKKRSSDPYAKWAT-UHFFFAOYSA-N 409.507 5.226 0 50 HKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(OC(=O)c2cccc(F)c2)c1 2984685 NSQCNZUWYFTJRJ-UDWIEESQSA-N 421.811 5.043 0 50 HKAA O=C(Nc1nc(-c2ccc(Cl)s2)cs1)C(c1ccccc1)c1ccccc1 4176514 TVXGPQOKJMYRQC-UHFFFAOYSA-N 410.951 6.296 0 50 HKAA Cc1ccccc1NC(=O)C12CC3CC(C1)CC(C(=O)Nc1ccccc1C)(C3)C2 4747595 XNHWVUIKASGGGC-UHFFFAOYSA-N 402.538 5.467 0 50 HKAA Cc1ccc(C)c(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2)c1 4803285 ILCZTYXVMQZSCX-QJOMJCCJSA-N 413.473 5.106 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccccc1N1CCCCC1 5064018 VNWRNWRSEPCJLN-UHFFFAOYSA-N 411.615 5.096 0 50 HKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2F)CC1 12443651 SNIFVWCIQVUYHU-UHFFFAOYSA-N 423.450 5.233 0 50 HKAA C[C@H](CCOC(=O)c1ccccc1C(=O)OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 14859014 GDJOUZYAIHWDCA-BGYRXZFFSA-N 418.618 6.925 0 50 HKAA CCOC(=O)C1(CCc2ccccc2)CCN(Cc2nc(C(C)C)cs2)CC1 20232708 VXFAKTCTIRFEJX-UHFFFAOYSA-N 400.588 5.045 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c(C)n1 20603926 LXPHCDVFSUMPRT-UHFFFAOYSA-N 415.875 5.571 0 50 HKAA Cc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 36352121 UZBSMHIUMISVQV-GGAORHGYSA-N 409.316 6.544 0 50 HKAA CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]32)C1 36372128 JUPFWUQPXGJVAK-HWJFDTSZSA-N 404.591 5.340 0 50 HKAA C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 247639657 GMBQZIIUCVWOCD-AULAXCLMSA-N 416.646 5.794 0 50 HKAA biogenic Cc1cc(C)cc(N2C[C@H](c3nc4ccccc4n3[C@H](C)c3ccccc3)CC2=O)c1 1123780 HGJGMQKGOKBJJA-IFMALSPDSA-N 409.533 5.783 0 50 HKAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccccc1NC(=O)c1cccc(Br)c1 1140806 CZNBJIOCXQXYOD-GJZGRUSLSA-N 415.331 5.105 0 50 HKAA COc1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)cc1 1155119 RYMUGAIUCJZYNU-UHFFFAOYSA-N 424.250 5.051 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)OCCOc1ccc(-c2ccccc2)cc1 2172828 OAYGCTXRPCNYGI-UHFFFAOYSA-N 401.384 6.000 0 50 HKAA COC(=O)c1sccc1NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 2742572 XIACIBKEGXSDAO-UHFFFAOYSA-N 422.893 5.656 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 2857902 JDZZCARJQMZUEX-SFHVURJKSA-N 416.521 5.778 0 50 HKAA O=C(c1ccccc1)c1ccc(COc2ccccc2C(=O)Nc2ccccc2)cc1 2868243 CLTDWSDMBRZCLG-UHFFFAOYSA-N 407.469 5.749 0 50 HKAA CCOc1cc(C=O)cc(Br)c1OCCCOc1ccc(Cl)cc1 2873925 JWVDDDMTOVUERW-UHFFFAOYSA-N 413.695 5.162 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3ccccc3Cl)n2)cc1Br 9361333 WNWOZAMRVWBERD-UHFFFAOYSA-N 423.719 5.487 0 50 HKAA COc1cccc([C@@H]2CCCCN2Cc2nc(-c3ccc(OC)cc3OC)oc2C)c1 11934434 YWIGEJCLONLBBY-QHCPKHFHSA-N 422.525 5.403 0 50 HKAA Cn1ncc(Cl)c1[C@@H]1CCCCCN1C(=O)c1cc(-c2cccc(Cl)c2)on1 12133777 NMANUOYSXFQNMU-KRWDZBQOSA-N 419.312 5.139 0 50 HKAA Cc1cc(C)n(-c2ccc(F)cc2CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)n1 12386654 VALJGBKVJNNNIE-QGZVFWFLSA-N 421.495 5.112 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccccc1Cl 15658916 PDRAXEYFKNQPPK-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA CCC[C@H]1CCc2c(sc(NC(=O)/C=C/c3cccc(Cl)c3)c2C(N)=O)C1 17082595 JTUSMUKDWDYBOE-FROQITRMSA-N 402.947 5.057 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccccc4[C@H]3C2)cc1OC 36352146 UNRCLHZJJQTBTC-BWKNWUBXSA-N 400.478 5.255 0 50 HKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@@H]2C1 100580435 GHQBARKLLMRQPO-UPRAQXHNSA-N 414.299 5.167 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CCC[C@]4(C)[C@H]3CC[C@]12C 216031743 HYEIEAPRJMJEDC-QRUDPIETSA-N 400.691 8.067 0 50 HKAA CO[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]4[C@H]3CC[C@@]2(O)C1 257350693 ZHNJOTFSBYQPKP-YMMZGDTFSA-N 418.706 7.238 0 50 HKAA Cc1cc(-c2cc(C(=O)Nc3nc4c(s3)C[C@H](C)CC4)no2)ccc1OC(C)C 1857799697 UQHAGSSDUMICAU-CYBMUJFWSA-N 411.527 5.271 0 50 HKAA CC[C@H](C)C[C@@H](NC(=O)[C@H](c1cccc(Br)c1)C1CCCCC1)C(=O)O 2325876572 ZSATVKZSHDQMPT-KYNGSXCRSA-N 424.379 5.119 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Cl 677509 CNOPKMAQQYSVMM-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)c1ccccc1 938639 CWUGYDLASVJGPH-UHFFFAOYSA-N 410.495 5.050 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c(OC)c1 995334 WOBMIHSHFDGHMG-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1Cl 1176603 NAMPLEPBPFJBEE-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1ccccc1 1176778 UEUHZXZXJAHDPB-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc2ccccc12 1178629 XOPXZDFKMDVOAF-UHFFFAOYSA-N 424.485 5.170 0 50 HKAA COc1ccc2c(c1OC)C(=O)N1c3ccc(Cl)cc3N=C(c3ccccc3)C[C@H]21 1207360 FOEASFJLSTZSPW-HXUWFJFHSA-N 418.880 5.583 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(C)cc1 2105484 OTIQPNRWTLOOQX-UHFFFAOYSA-N 409.507 5.470 0 50 HKAA CCCCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1Cl 2288204 BDAFDMKZNGKIIH-UHFFFAOYSA-N 409.020 5.739 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)NCCSCc1cccc(Cl)c1 2983112 MRSRHKYFUKXEJP-UHFFFAOYSA-N 404.746 5.075 0 50 HKAA COc1ccc(CC(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1 4821230 RXUVRGBMOLCMPF-UHFFFAOYSA-N 400.503 5.667 0 50 HKAA COc1cc(Nc2nc3c(s2)CCC[C@H]3c2ccccc2)ccc1-n1cnc(C)c1 68249164 VFSGAZRYSCNFDF-IBGZPJMESA-N 416.550 5.858 0 50 HKAA Cc1ccc(C)c(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Br)c1 1875323024 SPHLWRYVYAUUMR-UHFFFAOYSA-N 410.116 5.140 0 50 HKAA O=C(Nc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccco1 729710 FPRDXRZTRMDDCL-UHFFFAOYSA-N 410.473 5.375 0 50 HKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=S)NC(=O)C(C)(C)C 1068788 AALMMNDDXGUDQG-UHFFFAOYSA-N 409.555 5.786 0 50 HKAA O[C@@H](Cn1c([C@@H]2CC=CCC2)nc2ccccc21)Cn1c2ccccc2c2ccccc21 1300306 IJQJATJKNDZGBS-NHCUHLMSSA-N 421.544 6.029 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1F 2305270 LEWGYZSPRKKDAD-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA Clc1ccc(-c2csc3ncnc(Oc4ccc(Cl)cc4Cl)c23)cc1 2680088 LHDFRTZORZMUAD-UHFFFAOYSA-N 407.709 7.111 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCOc1ccc(C)cc1 2825582 HNYIYQMATWJYCT-UHFFFAOYSA-N 409.507 5.308 0 50 HKAA O=c1/c(=C\c2cccc(Cl)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 4815663 RZIHJMPESXMKQY-HMMYKYKNSA-N 414.917 5.291 0 50 HKAA Cc1cccc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)n1 11820772 BSAQGOUITYXYDT-OAQYLSRUSA-N 403.501 5.047 0 50 HKAA COc1ccc(OC2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)cc1 12203168 WFBULNGDWDMSHQ-UHFFFAOYSA-N 412.917 5.355 0 50 HKAA Fc1ccc(CNCc2cc3cc4c(cc3nc2-c2ccc(F)cc2)OCO4)cc1 15003070 KAWRFSJRXFVAEV-UHFFFAOYSA-N 404.416 5.199 0 50 HKAA COc1ccc(I)cc1/C=C/c1ccc2cccc(OC)c2n1 15016715 GORWUSJWDLZZKA-JXMROGBWSA-N 417.246 5.027 0 50 HKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCN(c2ccccc2)CC1 55447579 GFDCLMSBUOZIAU-UHFFFAOYSA-N 412.533 5.739 0 50 HKAA O=C(Nc1ccc(Oc2cccc(F)c2)nc1)c1cc(O)nc(-c2ccccc2)c1 1875335966 NNYYFIJMUARIFV-UHFFFAOYSA-N 401.397 5.033 0 50 HKAA COC(C)(C)CCCCC(=O)Nc1ccc(Oc2cccc(F)c2)c2ccncc12 1875341393 RAAGANOHOUQGAX-UHFFFAOYSA-N 410.489 6.090 0 50 HKAA Cc1ccccc1Cc1nc(-c2ccc(N(C)C)cc2F)nn1[C@H](C)C(F)(F)F 1875348076 IKASNKUGQDOUJO-CQSZACIVSA-N 406.427 5.173 0 50 HKAA O=C(O)Cc1ccc(NC(=O)c2cccc(-c3c4c(cc5c3CCC5)CCC4)c2)cc1 2325852870 WWTFIMKFYCPVTM-UHFFFAOYSA-N 411.501 5.210 0 50 HKAA CCc1c(C)sc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1C(=O)OC 831813 AHCFTNLFGKXRIZ-UHFFFAOYSA-N 418.902 5.275 0 50 HKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(F)cc1 980439 UBNLKNZUQIFDAX-UHFFFAOYSA-N 400.862 5.398 0 50 HKAA COc1cccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 1204478 CNTJCZOLBPFAOJ-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 1413891 NTGDJAMFRYYNBN-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Clc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCCCC3)cc1 2597977 HHBBLQHEUKLZSX-UHFFFAOYSA-N 402.743 5.574 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2985644 ZCXPLFVZJFEHMG-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)cs2)[C@@H](C(=O)O)C1 4651439 AWGIWJVRRDWYKM-OALUTQOASA-N 412.555 5.394 0 50 HKAA Cc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)c2C(=O)O)cc1 8387099 YXIUASJWPWREKH-UHFFFAOYSA-N 416.296 5.437 0 50 HKAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(Cc1cnc(-c3ccccc3)s1)CC2 11882252 MHFWAQCFNDQUPW-NRFANRHFSA-N 421.541 5.190 0 50 HKAA CCn1nccc1[C@H](C)NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccccc1 20615763 AUJDHDQHBZECAK-SFHVURJKSA-N 400.526 5.014 0 50 HKAA COc1ccc(N[C@H](c2cc(Cl)cc(Cl)c2OC)P(=O)(OC)OC)cc1 22017846 KCFGQWWNVXKLPJ-KRWDZBQOSA-N 420.229 5.607 0 50 HKAA c1ccc(COc2cccc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)c2)cc1 101646098 VGVHPQNRDXFRDX-KAYWLYCHSA-N 404.598 5.495 0 50 HKAA Brc1ccc2c3ccc(Br)cc3n(-c3ccccc3)c2c1 113266291 MDXCDMSVFQIDGN-UHFFFAOYSA-N 401.101 6.309 0 50 HKAA in-vitro CCOc1ccc(C2=NN3[C@H](c4ccccc4OC)Oc4ccccc4[C@H]3C2)cc1 253613476 JVQWMKAWQHFTFL-RDGATRHJSA-N 400.478 5.336 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 253614843 GMBQZIIUCVWOCD-LYTFDTMDSA-N 416.646 5.794 0 50 HKAA O=C1C[C@H](c2coc3ccccc3c2=O)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586552 VQBWWBBLSYQFFX-IBGZPJMESA-N 420.468 5.270 0 50 HKAA biogenic Cc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)n1 1006724 POCIHZAEIJOCTL-OAQYLSRUSA-N 413.506 5.037 0 50 HKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccccc1-2 1168844 XLWIZQYDARVREK-FQEVSTJZSA-N 420.469 5.553 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)nc2c1 1169271 ZHBJGIGYMJSKOE-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCCC3)cc1 2062102 WEHRHRFGCVWUFB-UHFFFAOYSA-N 404.535 5.830 0 50 HKAA CCc1ccc(NCc2ccc(OCC(=O)Nc3ccccc3Cl)c(OC)c2)cc1 3017147 LWTXJRRCHHOKNT-UHFFFAOYSA-N 424.928 5.541 0 50 HKAA CCc1c(C)sc(NC(=S)N2c3ccc(F)cc3CC[C@H]2C)c1C(=O)OC 5950057 OVCNJKNGEYMGNJ-LLVKDONJSA-N 406.548 5.083 0 50 HKAA O=C(c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12)N1CCc2ccccc21 13641491 QXYMLDBVIDLQAI-UHFFFAOYSA-N 423.497 5.821 0 50 HKAA Cc1ccc(C)c(-c2csc(NC(=O)Nc3ccccc3Br)n2)c1 13746455 MKXPFUWHPMFYQZ-UHFFFAOYSA-N 402.317 5.833 0 50 HKAA CCOc1ccc(/N=c2\scc(-c3ccc(OC)c(Br)c3)n2C)cc1 15746298 DWHPVCMIIYQLOK-VZCXRCSSSA-N 419.344 5.156 0 50 HKAA Cc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 101360492 MNRJSTJHKFIQKZ-PHIRODEFSA-N 417.508 5.419 0 50 HKAA Cc1ccc(-c2csc3ncnc(N4CCN(c5ccccc5F)CC4)c23)cc1 628627 WKMXGNRFVJCVES-UHFFFAOYSA-N 404.514 5.132 0 50 HKAA O=C(Nc1ccncc1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 703821 YEJAFVOQGRKTEB-UHFFFAOYSA-N 402.457 5.611 0 50 HKAA COc1ccc2nc(SCC3=CC(C)(C)N(C(C)=O)c4ccccc43)nc(C)c2c1 987341 NRRARUVHZBMMEH-UHFFFAOYSA-N 419.550 5.268 0 50 HKAA COc1cc(/C=C2\SC(=O)N(CC(C)C)C2=O)ccc1OCc1ccccc1F 1012626 RQAOXNZRURDAQG-JAIQZWGSSA-N 415.486 5.106 0 50 HKAA O=C(C[C@H](c1ccccc1)c1cc(Br)ccc1O)NC1CCCCC1 1163722 RWVILFJCLRPDPA-GOSISDBHSA-N 402.332 5.126 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cccs1 1186241 DTUOLVJFVFWONU-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccc3ccccc23)cc1)c1cccc(Cl)c1 1186713 AXHIRGKLVKREBL-UHFFFAOYSA-N 400.865 5.998 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1ccc(C(=O)Nc2cccc(Cl)c2C)cc1 1230672 HIVYJPXKOMBOQX-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA Cc1cc(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)ccc1Cl 1837828 YJQZCFQJKMZUEA-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA COc1cc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c2ncccc2c1 2319188 XOZLUZFXDNXEEU-UHFFFAOYSA-N 405.281 5.348 0 50 HKAA O=C(Cc1ccc(OCc2ccccc2)c(Cl)c1)OCc1ccc(Cl)cc1 2546371 LMUDTUPDZJVVIU-UHFFFAOYSA-N 401.289 5.858 0 50 HKAA CCc1ccccc1NC(=O)c1cc(-c2ccccc2OC(C)C)nc2ccccc12 2758451 CUVOWHOAWBJUBV-UHFFFAOYSA-N 410.517 6.504 0 50 HKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1 2764857 NHBCPTMNGUCYBE-GOTSBHOMSA-N 419.544 5.727 0 50 HKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Br)cc2C)c1 2812272 QHPOIHTVFCWLSR-UHFFFAOYSA-N 421.360 5.063 0 50 HKAA CCn1c(COc2cccc(C)c2C)nnc1SCc1ccc(Cl)c(Cl)c1 2859247 LBDWQEKPYOZIBF-UHFFFAOYSA-N 422.381 6.093 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccccc1Cl 2885679 FZVBKTHURJKGCV-UWJYYQICSA-N 406.913 5.697 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1OC 4281940 SVCVXAKNHHJAQL-GBXCKJPGSA-N 404.441 5.085 0 50 HKAA Brc1ccc(-c2nn(-c3ccccc3)cc2CNCc2ccccc2)cc1 4399038 AGKQMSGKWWRBDQ-UHFFFAOYSA-N 418.338 5.592 0 50 HKAA CC[C@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 4592276 GSILGDODSQASEY-ZDUSSCGKSA-N 400.479 5.414 0 50 HKAA O=C(O)[C@@H](Cc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4775020 XLDAXFJBEVRMHU-AREMUKBSSA-N 407.513 5.264 0 50 HKAA in-vitro CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCC[C@@H]1CC 5984887 ZZTCLWKMBCPKHH-INIZCTEOSA-N 402.585 5.553 0 50 HKAA Fc1ccc([C@H](Nc2ccccc2Cl)c2nnc(-c3ccccc3Cl)o2)cc1 8594470 SDPLNTOQYGWTFK-IBGZPJMESA-N 414.267 6.384 0 50 HKAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NCc2cccc(-n3cccn3)c2)C1 11878431 UDWZKYUKWPDQEG-QHCPKHFHSA-N 415.516 5.000 0 50 HKAA O=C(Nc1ccc(-c2nnc(SCc3ccccc3)o2)cc1)c1ccccc1Cl 16361402 IAAFJGGBQUYUFR-UHFFFAOYSA-N 421.909 5.935 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 17281926 YMKNMDVKDUAXSZ-IFMALSPDSA-N 413.279 6.375 0 50 HKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)c1 20783766 PPJBNMOOWHPFMP-AREMUKBSSA-N 419.532 5.205 0 50 HKAA CSc1ccc(-c2noc(-c3cc4n(n3)C[C@H](c3ccc(Cl)cc3)OC4)n2)cc1 263615407 CFSAMVDOQDADIV-LJQANCHMSA-N 424.913 5.247 0 50 HKAA Cn1cccc1[C@H]1CCCN1C(=O)N[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 482373354 YIXKYNHDCKUJKO-HZPDHXFCSA-N 419.369 5.194 0 50 HKAA Cc1cc(C)c(S(=O)(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)c(C)c1 625406 IBLLVPHWRDWTIT-UHFFFAOYSA-N 420.987 5.467 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(NC(=O)c4ccco4)cc3)cc2)cc1 991701 YQZDIMVBYCJLGC-UHFFFAOYSA-N 412.445 5.885 0 50 HKAA COc1ccc(-c2cc3ccc(O[C@@H](C)C(=O)c4ccccc4)cc3oc2=O)cc1 1050445 WVELTVCUJSATQC-INIZCTEOSA-N 400.430 5.119 0 50 HKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(Cl)cc1 1206558 AHXNDMKVLNOTRX-UHFFFAOYSA-N 411.939 5.624 0 50 HKAA O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ncc(Cc2ccccc2Cl)s1 1751151 HFZSFSSKUXVJQR-CMDGGOBGSA-N 423.752 6.346 0 50 HKAA CCOC(=O)c1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)sc2c1CCCC2 2822013 RWRQTGPIMFIWAK-UHFFFAOYSA-N 421.946 5.253 0 50 HKAA CCCCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2C)cc1 2839819 LBCIHXYQBDXSGV-UHFFFAOYSA-N 402.494 5.679 0 50 HKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F 2845750 KQTQNHBBDKCZKL-UHFFFAOYSA-N 404.766 5.278 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2Cl)cc1 4310004 YMKNMDVKDUAXSZ-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA COc1ccc(/C=C/C2=NN(c3cccc(F)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 4321497 KOEQWEGRGOGTRD-OFFQSKLJSA-N 402.469 5.864 0 50 HKAA COc1cccc(-n2c(/C=C/c3c(C)n(C)c4ccccc34)nc3ccccc3c2=O)c1 4608517 ATISUSNWHGODDQ-FOCLMDBBSA-N 421.500 5.365 0 50 HKAA Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nc2ccccc2[nH]1 4701962 XKLNDSLCROQDIZ-UHFFFAOYSA-N 403.485 6.458 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2 5063512 BTGPYSGPYJBKLY-UHFFFAOYSA-N 400.522 6.348 0 50 HKAA CCC(=O)c1ccc(-c2ccc(OC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1 5916421 HDJZGGWEBSOFCH-UHFFFAOYSA-N 413.395 6.576 0 50 HKAA CC(C)c1ccc2oc(-c3cc(NC(=S)NC(=O)c4ccco4)ccc3O)nc2c1 9244493 NOQXMKXXWBGITC-UHFFFAOYSA-N 421.478 5.044 0 50 HKAA CC(C)CCN1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccco2)C2CC2)CC1 11871382 AFBLTUSYNUXAMY-XMMPIXPASA-N 408.586 5.254 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2ccccc2OC(F)F)C1 12440944 VDYYVQFVIMVOFX-QGZVFWFLSA-N 420.475 5.366 0 50 HKAA Clc1ccccc1-c1cncnc1[C@H]1CCCN(Cc2nc3ccccc3s2)C1 20777338 RRPRSAQZXXQLAY-INIZCTEOSA-N 420.969 5.786 0 50 HKAA Cc1noc(C)c1CCCn1cnc(-c2ccccc2)c1-c1cnc(C(C)C)nc1 65491873 OGGFKLCKDDIVJY-UHFFFAOYSA-N 401.514 5.368 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(F)c2)cc1OC 245327236 NQQMUZMKDHPNJE-RDPSFJRHSA-N 404.441 5.085 0 50 HKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 261507739 LQRASBADJFXRBP-IFSQOONMSA-N 414.555 8.651 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(C(C)C)cc2)cc1 1074023 JIEBDMWZGRVLQL-UHFFFAOYSA-N 408.523 5.172 0 50 HKAA O=C(Nc1ccccc1Cl)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 1108756 SGEKPTFCCNGABX-UHFFFAOYSA-N 408.288 6.098 0 50 HKAA O=C(OCC(=O)N1c2ccccc2Sc2ccccc21)c1cc2ccccc2o1 1436569 SMBAKMJJEYFIMR-UHFFFAOYSA-N 401.443 5.419 0 50 HKAA CC(C)(C)c1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)cc1 2221954 XISOKPNWGNDPJY-UHFFFAOYSA-N 417.987 6.034 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)c(O)c2)cc1 2978755 YAFLFLAEAZRCEU-UHFFFAOYSA-N 422.868 5.895 0 50 HKAA O=c1c2ccccc2nc(SCc2cc(Cl)ccc2Cl)n1-c1ccccc1 2995310 DLYZAXCLTJTBFG-UHFFFAOYSA-N 413.329 5.985 0 50 HKAA C[C@H](NC(=O)c1ccccc1OCC(=O)c1ccc2c(c1)CCCC2)c1ccccc1 3002662 BPDSZSHUGMQIPP-IBGZPJMESA-N 413.517 5.318 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCC[C@H](CCC(=O)NC4CC4)C3)ccc21 11938154 MXRSHIYZNTUGLF-LJQANCHMSA-N 403.570 5.085 0 50 HKAA Cc1ccc([C@@H](C)CCN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)o1 12744717 FGPNMRDKKFPTRH-FQEVSTJZSA-N 424.585 5.251 0 50 HKAA COC[C@H](C)Oc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CCCC2)cc1 14971340 JDXQRDAQWDYMKV-KRWDZBQOSA-N 401.934 5.339 0 50 HKAA Cc1nn(C)cc1CN1CC[C@H](c2ccccc2C(F)(F)F)Sc2ccccc21 14999089 MOEKFOFWDODSJO-HXUWFJFHSA-N 417.500 5.991 0 50 HKAA COc1ccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccccc4[C@H]3C2)cc1 248254850 RPHYZZHFKOFWGP-OFNKIYASSA-N 408.860 5.730 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 257356799 KKCUYJKFHVZXJO-KIWIHHOFSA-N 414.674 6.526 0 50 HKAA O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCCC[C@H]1c1nccs1 827939468 CUUJSXSWFHUHLK-IBGZPJMESA-N 416.506 5.228 0 50 HKAA COC(=O)c1c(C)sc2cc(C(=O)Nc3cccnc3-c3csc(C)c3)[nH]c12 2325862337 QOOOJTAYYFKJOF-UHFFFAOYSA-N 411.508 5.009 0 50 HKAA C[C@@]12CC3(O)CC(NCc4cccc(OCc5ccccc5F)c4)(C1)C[C@](C)(C3)C2 2325874603 TXKHORJCQBPYGY-JVOXHRMMSA-N 409.545 5.358 0 50 HKAA Cc1cccc2c(C(=O)Nc3ccc(Br)cc3)cc(-c3ccccn3)nc12 1073931 SIYGOGKOQFZXII-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2249026 CXMICDBERWGMKK-UHFFFAOYSA-N 415.876 5.903 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)sc2c1 2302619 HXUVVNDCKQSEEG-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA Fc1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 2369692 KJILFZARLBQVNX-UHFFFAOYSA-N 406.420 6.011 0 50 HKAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1ccccc1Cl 2848483 JRKXJNRJTVGOHG-UHFFFAOYSA-N 412.880 5.788 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 2883229 LAWJMPZGVXCANS-UHFFFAOYSA-N 407.857 5.339 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1ccccc1F 2972250 UBNGPTGHMWBNCH-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA CCCC[S@@](=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N 5655490 LCYAYKSMOVLVRL-MHZLTWQESA-N 412.605 6.182 0 50 HKAA in-vitro CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2F)sc(C)c1-c1ccccc1 6655950 RJUGSXQYNJEGQQ-BUHFOSPRSA-N 409.482 5.691 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2c(Cl)cccc2Cl)CC(=O)N1 6819834 NVELBNPHXCHEPE-HNNXBMFYSA-N 410.341 5.527 0 50 HKAA Cc1ccccc1CN1CCOc2c(O)cc(-c3nc4ccccc4s3)cc2C1 55576078 ICLOAKTWACQGNW-UHFFFAOYSA-N 402.519 5.372 0 50 HKAA FC1(F)CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 72474412 KPIXZNPDPDWNQV-UHFFFAOYSA-N 407.464 5.576 0 50 HKAA CCn1c(C(=O)Nc2cc(C(=O)O)ccc2OCc2ccccc2)cc2ccccc21 2325861877 BDEUGKKEGQUPAN-UHFFFAOYSA-N 414.461 5.191 0 50 HKAA CCN(C(=O)Nc1ccc(C)c(NC(=O)N(CC)c2ccccc2)c1)c1ccccc1 640704 UBCWEDOSRMUXOK-UHFFFAOYSA-N 416.525 6.112 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@@H](CC)C2 652902 XECXFNFQBYLPDD-GFCCVEGCSA-N 423.481 5.293 0 50 HKAA COc1cccc(C2(c3cccc(OC)c3)C[C@@H]2C(=O)Nc2cccc3ccccc23)c1 708486 QCYCCTPJWSCCPT-RUZDIDTESA-N 423.512 5.802 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Nc1cccc2ccccc12 827189 JIEDIPZJVAZHQY-UHFFFAOYSA-N 415.415 5.339 0 50 HKAA CCOc1cc(CO)cc(Br)c1OCc1ccc(Cl)cc1Cl 1140155 IQWMVHQFAPTIMR-UHFFFAOYSA-N 406.103 5.226 0 50 HKAA Cc1cc(C)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Br)c1 1147366 COJMCCGIWGGKMM-UHFFFAOYSA-N 402.210 5.102 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 2736239 IKRKAFBUJSSYFF-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1OC 2819326 PTKOFGSIPBYUDA-UHFFFAOYSA-N 402.494 5.743 0 50 HKAA C[C@@H](Oc1ccccc1)C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 4811072 FEZIVGCOGFQGDW-QGZVFWFLSA-N 400.503 5.883 0 50 HKAA 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 5632810 YMMFNKXZULYSOQ-CZFLJZPRSA-N 420.678 5.554 0 50 HKAA O=c1oc2ccccc2c2[nH]c(-c3cn(-c4ccccc4)nc3-c3ccccc3)nc12 12284933 QJFWNRJFSPPHRB-UHFFFAOYSA-N 404.429 5.189 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1 12744846 JHNJRGLXZNVMAZ-GOSISDBHSA-N 418.965 5.196 0 50 HKAA CCc1c(C)sc2nc(S)n(-c3ccc(OCc4ccccc4)cc3)c(=O)c12 17088077 FDDJDNHVRWMPGG-UHFFFAOYSA-N 408.548 5.186 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20604373 NAOAKEYFANBGLI-UHFFFAOYSA-N 417.818 5.833 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)cc1 20605834 WWIDDZVSIIUXQG-UHFFFAOYSA-N 401.363 5.562 0 50 HKAA Fc1cccc(Cl)c1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25782324 DXBMRRBTBWMDPJ-SIKLNZKXSA-N 413.279 6.375 0 50 HKAA c1cc2ccc1CCc1ccc(cc1)CCc1ccc(cc1)CCc1ccc(cc1)CC2 71782865 WEHGNZMTUKXILA-UHFFFAOYSA-N 416.608 7.141 0 50 HKAA CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H]([C@@H](C)OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@H]2C1 253611691 VDZDKQBSTYNFGG-MOROQQIGSA-N 404.591 5.529 0 50 HKAA O=C(NCc1nc(-c2ccccc2)cs1)c1cc(-c2ccc3ccccc3c2)on1 1857799221 ROQRFVFVNOALRF-UHFFFAOYSA-N 411.486 5.548 0 50 HKAA O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1cccc(C(F)(F)F)c1F 2325871526 OUKSSGIYSVWVNE-IBGZPJMESA-N 402.391 5.299 0 50 HKAA COc1ccc(-c2ccc(-c3ccc(CN4CCC[C@@H](OC)C4)o3)c(F)c2)cc1F 2356149813 BQUGQLBICMKRTQ-GOSISDBHSA-N 413.464 5.511 0 50 HKAA Cc1ccc(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)cc1 1146927 PCHOVBYCXFADQL-SFHVURJKSA-N 404.535 5.217 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1OC 1185160 BYDLFROSZXHRPY-UHFFFAOYSA-N 422.868 5.347 0 50 HKAA O=c1oc2ccccc2c2c1[C@H](c1ccc(Cl)cc1)Nc1ccc3ccccc3c1-2 2060684 UWGHVTMJSFNNNN-VWLOTQADSA-N 409.872 6.782 0 50 HKAA O=C(Cc1ccccc1)N[C@@H](Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2071827 DZIQYYXIMSBVJN-LJQANCHMSA-N 407.728 5.307 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1ccc(C(C)(C)C)cc1 2810416 FNNVYVBJVDAMFX-UHFFFAOYSA-N 419.388 5.490 0 50 HKAA COc1ccc(-c2noc(COc3cc(Cl)c(Cl)cc3Cl)n2)cc1OC 2850701 CEVQXXBSHMVNCY-UHFFFAOYSA-N 415.660 5.293 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 3002648 CXVVXUPDTJUTBA-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1(C)C 4697954 LIVSHQOLAAGFHM-RZBZKCQKSA-N 420.597 6.018 0 50 HKAA Cc1nnc(Nc2ccc3c(c2)nc2n3CCN(C3CCCCC3)C2)c2ccccc12 4705398 UFVUNMIHMUYDSG-UHFFFAOYSA-N 412.541 5.180 0 50 HKAA O=C(CCCCCCCCCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1 4947789 HRLFFFAFIGWAON-UHFFFAOYSA-N 416.512 6.443 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(CC)c2)sc2c1CCCCCC2 6284376 WZJKCZURXAPUER-UHFFFAOYSA-N 416.612 5.955 0 50 HKAA O=C(CCC1CCN(Cc2ccccc2)CC1)N1CCC(Cc2ccccc2)CC1 11956532 OWKDDLCDKHZCCS-UHFFFAOYSA-N 404.598 5.160 0 50 HKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1cccn1-c1ccccn1 12307488 RPCITCVJSRHDBW-JOCHJYFZSA-N 411.553 5.170 0 50 HKAA CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 95661971 CHGIKSSZNBCNDW-ROQVNHIWSA-N 412.702 8.089 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@@H](OCc2cccnc2)C1 200577925 PUDQDHHMEQKGKX-JOCHJYFZSA-N 413.521 5.379 0 50 HKAA Clc1ccc([C@H]2Cn3nc(-c4nc(-c5cccc(Cl)c5)no4)cc3CO2)cc1 263615033 AFNGCXBITJZALH-GOSISDBHSA-N 413.264 5.178 0 50 HKAA Cc1cc(C)nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)n1 971073 POPVJLVVKJLMEK-UHFFFAOYSA-N 413.955 5.668 0 50 HKAA COc1ccccc1CCNC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 998981 BOFUQBNJNSJWDN-UHFFFAOYSA-N 407.510 5.137 0 50 HKAA O=C1S/C(=C\c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccccc1 1179722 XLAGTLKHXSYJDE-JCMHNJIXSA-N 401.487 5.502 0 50 HKAA COc1ccc([C@H]2C=C(Nc3cccc(C)c3)C(=O)N2c2cccc(C)c2)cc1OC 1208653 JDSIXGRMKMMLBP-HSZRJFAPSA-N 414.505 5.405 0 50 HKAA c1ccc(-c2nc3c(c(N4CCCCC4)n2)C2(CCCCC2)Cc2ccccc2-3)cc1 2490184 IGZADSZCILIJHL-UHFFFAOYSA-N 409.577 6.559 0 50 HKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1 2697233 KPCGLBSXJBJYPF-UHFFFAOYSA-N 421.456 5.740 0 50 HKAA Cc1cccc(Nc2nc3nonc3nc2Nc2cccc(Cl)c2Cl)c1C 2756724 YEBKTDXPHYORMI-UHFFFAOYSA-N 401.257 5.424 0 50 HKAA CC[C@H](Sc1nc(C)cc(-c2ccccc2)n1)C(=O)Nc1cccc2ccccc12 2768449 LZGHPNMDCRCEHB-QHCPKHFHSA-N 413.546 6.115 0 50 HKAA O=C(COC(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 4438682 PBFBBKFAIUCVEC-UHFFFAOYSA-N 406.481 5.447 0 50 HKAA O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)C3CCCCC3)ccc1-2)C1CCCCC1 4782648 WNLCWRJJDKCIAH-UHFFFAOYSA-N 416.565 6.295 0 50 HKAA CC(C)(c1ccc(O)cc1)C12CC3CC(C1)CC(C(C)(C)c1ccc(O)cc1)(C3)C2 4783778 NJSKHGFARNJYFM-UHFFFAOYSA-N 404.594 6.940 0 50 HKAA CCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911251 FWNAAHHWSZMOHT-IBGZPJMESA-N 409.570 6.270 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3ccc(Cl)c(C)c3n2)cc1 6489959 CJUWHYLMZIBTKA-IRXDYDNUSA-N 420.984 6.544 0 50 HKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1cnc(N2CCCC2)s1 14976058 HLJOUVJJAHXXAP-HXUWFJFHSA-N 421.614 5.041 0 50 HKAA CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc2ccccc12 36294630 WVISOUYKTUUDFW-UHFFFAOYSA-N 417.552 7.883 0 50 HKAA in-vivo Cn1cc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c2ccccc21 67817330 HFAYXNVTYXPRQD-UHFFFAOYSA-N 416.613 5.230 0 50 HKAA Cc1ccc(NC(=O)Nc2ccc(Nc3ccc(-n4cccn4)nn3)cc2)cc1Cl 72117875 LXIOOBQQRFDLMT-UHFFFAOYSA-N 419.876 5.012 0 50 HKAA O=C(Nc1ccc(Cl)cc1OCC(F)(F)F)c1cc(F)c(Cl)nc1Cl 170626622 XVXLXUFFVOCOLX-UHFFFAOYSA-N 417.573 5.374 0 50 HKAA Cc1c(C(=O)Nc2cccc3c2CN(CC(F)(F)F)C3)sc2cccc(F)c12 225426550 RSGWIKROOOJBJD-UHFFFAOYSA-N 408.420 5.479 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(OC)ccc2O[C@H]3c2ccc(F)c(F)c2)cc1 248260224 VVFXCDVAXIXGDV-UPVQGACJSA-N 422.431 5.224 0 50 HKAA 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 257349644 PUGBZUWUTZUUCP-ILJCGHAESA-N 400.691 7.635 0 50 HKAA O=S(=O)(Cc1ccccc1)Nc1cccc(N[C@@H]2CCC[C@@H](c3cccnc3)C2)c1 426338755 HIKLXHFCBCJDTR-IFMALSPDSA-N 421.566 5.162 0 50 HKAA CCCOc1cc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)ccc1Cl 1875318846 WSRDOBWNTDKVIK-UHFFFAOYSA-N 412.294 5.098 0 50 HKAA O=C(N=[S@](=O)(c1ccccc1)C(F)F)c1ccc(Oc2cccc(Cl)c2)cn1 1875354566 JJOIKTGGKWTTOQ-NDEPHWFRSA-N 422.840 5.417 0 50 HKAA Cc1ccc2c(C)c(C(=O)NCc3ccc(Oc4ccc(C(C)C)cc4)cc3)oc2c1 2050024829 BSXPIFVURGMLCW-UHFFFAOYSA-N 413.517 6.895 0 50 HKAA O=C(Nc1nc(SCc2ccc(F)cc2)ns1)c1cc(F)c(F)cc1Cl 645826 DDBNCUHXFHTVIT-UHFFFAOYSA-N 415.849 5.153 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 674008 SIABTAMXNQQKNO-DOTOQJQBSA-N 420.822 5.449 0 50 HKAA CC[C@H](Sc1nc(C)cc(C)n1)C(=O)N1c2ccccc2Sc2ccccc21 856951 DUGWSLWIDPLVOK-SFHVURJKSA-N 407.564 5.794 0 50 HKAA biogenic Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)C(c1ccccc1)c1ccccc1 1166795 WZASPXKYPBNNAU-UHFFFAOYSA-N 418.500 5.500 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(-c3nc4cccnc4o3)cc2)cc1 1216274 PMHRDSAKBAMNHR-UHFFFAOYSA-N 401.466 5.205 0 50 HKAA COc1ccc(-c2cc(C3CC3)nc3sc(C(=O)c4ccccc4)c(N)c23)cc1 2452594 YJRCRMMXVNPKHO-UHFFFAOYSA-N 400.503 5.663 0 50 HKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CC[C@H](C(C)(C)C)C2 2480932 FGRGVRDNTXVYMY-ZDUSSCGKSA-N 404.963 5.763 0 50 HKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCc2ccccc2C1 2762507 RXDYCKQKUSTWBG-UHFFFAOYSA-N 412.920 6.062 0 50 HKAA Cc1nn(Cc2cccc(Oc3ccccc3)c2)c(C)c1NC(=O)C1CCCCC1 2762590 UOZUVYDVDACHTM-UHFFFAOYSA-N 403.526 5.859 0 50 HKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2cccs2)s1 2794875 UAGSRONGAWVUII-NSHDSACASA-N 414.339 5.370 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2810465 VVFIVYCBLSSVEK-UHFFFAOYSA-N 400.853 5.609 0 50 HKAA COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 5360698 KCMOVBPDRGDKSU-UHFFFAOYSA-N 414.528 6.973 0 50 HKAA CCn1ncc(CNC(=O)c2cc(-c3ccc(C)c(C)c3)nc3c(C)cccc23)c1C 6490066 ARMOMOSKGBSNFK-UHFFFAOYSA-N 412.537 5.282 0 50 HKAA COc1cc(CN[C@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc(Cl)c1O 15069062 UBMODPURCWUEGG-FQEVSTJZSA-N 411.933 5.024 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccc(C)cc2[C@H](c2ccccc2)C[C@H]1C)c1ccccc1 16225235 ROAYLNQSSLPWTL-BLFHIAQRSA-N 413.517 5.557 0 50 HKAA CCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1 45789241 WHVLALWANPVCPI-UHFFFAOYSA-N 403.607 6.248 0 50 HKAA in-vitro Cc1[nH]c(-c2ccc(-c3ccc(C(F)(F)F)cc3)o2)nc1-c1ccc(Cl)cc1 1875363367 YGJZQHYKFQMLDC-UHFFFAOYSA-N 402.803 6.984 0 50 HKAA O=C1CCC[C@H]2[C@@H]3C[C@@H](CN(c4ccc5ccccc5n4)C3)[C@H](CC3CCCCC3)N12 2356161368 RWYHRXLPCWSYBB-NJRQHTIISA-N 417.597 5.411 0 50 HKAA Cc1csc(-c2cc3ccc(OCc4c(F)cccc4Cl)cc3oc2=O)n1 637191 PJXLMUYPSOBUNO-UHFFFAOYSA-N 401.846 5.596 0 50 HKAA COc1cccc(C(=O)Nc2cccc(NC(=O)c3cc(F)c(F)cc3Cl)c2)c1 643346 IHVNUDMZDXHTKV-UHFFFAOYSA-N 416.811 5.131 0 50 HKAA Cc1ccccc1C(=O)NC[C@]1(C)C[C@H](NC(=O)c2ccccc2C)CC(C)(C)C1 1113121 CPRANGJWOZIDSZ-FQRUVTKNSA-N 406.570 5.048 0 50 HKAA COc1ccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 1204515 HYWWVVFDSAXEDT-UHFFFAOYSA-N 416.502 5.748 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1CCc1ccccc1)CCC3 2277036 ADPJCNDAQKLVJS-UHFFFAOYSA-N 418.587 5.482 0 50 HKAA CCc1cc(Br)ccc1NC(=O)c1csc2c1CC[C@@H](C(C)(C)C)C2 2754964 JRIFTJHVIIBXSQ-CQSZACIVSA-N 420.416 6.476 0 50 HKAA O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cc2ccccc2o1 8590929 CEDGCLWTIIBFBM-UHFFFAOYSA-N 423.255 6.800 0 50 HKAA Cc1cccc2c1-c1sc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cc1CO2 8604499 PWWNJVQQLIZPHT-UHFFFAOYSA-N 424.953 5.232 0 50 HKAA aggregator O=C(CCc1ccccc1)Nc1ccnn1C1CCN(CCCC2CCCC2)CC1 11702824 MZORCDNVNRTEGN-UHFFFAOYSA-N 408.590 5.062 0 50 HKAA COc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1Cl 12031084 KRUHNGYYFLAJSV-IBGZPJMESA-N 423.944 5.071 0 50 HKAA Cc1cccc(-c2ccccc2C(=O)N2CCC[C@](CO)(Cc3ccccc3F)C2)c1 12094613 MVVINJZBDWQABJ-MHZLTWQESA-N 417.524 5.259 0 50 HKAA Cc1cc2cc(C(=O)N3CCC[C@H](CCC(=O)Nc4ccc(F)cc4C)C3)ccc2o1 14955187 JFTYBSNTPMSSIL-GOSISDBHSA-N 422.500 5.460 0 50 HKAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccc(F)cc4)n3)s2)c1 14983298 QBDDXJCDFSOTJG-UHFFFAOYSA-N 408.502 5.123 0 50 HKAA S=C(NC(c1ccccc1)c1ccccc1)NC(c1ccccc1)c1ccccc1 38460071 WLOXAUTXAOGCCI-UHFFFAOYSA-N 408.570 6.030 0 50 HKAA CC[C@H](C)CN1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 39420781 JADHVJMOVYSPGN-UGKGYDQZSA-N 400.570 5.740 0 50 HKAA CC(=O)N1c2ccccc2C(CSC(=S)N2C[C@@H](C)C[C@H](C)C2)=CC1(C)C 1857526174 UWYIYTJOTIRQQV-HOTGVXAUSA-N 402.629 5.211 0 50 HKAA CC(C)C[C@H](C(=O)N1CCCCC[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 2325817801 XRDAODDWLMWKLZ-GOTSBHOMSA-N 418.408 7.267 0 50 HKAA CC(C)c1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C(C)C)cc2)cc1 657176 RUTNDDQLBOLSNW-UHFFFAOYSA-N 400.522 6.438 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CCC3)cc1 659410 RZXSHJQPKTUJCH-UHFFFAOYSA-N 410.926 5.703 0 50 HKAA CC1=CC(C)(C)N(C(=O)CSc2nnc3sc4ccccc4n23)c2ccccc21 1113849 YQVYNAYOPCBSTM-UHFFFAOYSA-N 420.563 5.265 0 50 HKAA COc1cccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)c1 1152214 WYLZPGFRXOBCCI-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 1167684 UNWKZFDRECPOAD-UHFFFAOYSA-N 424.456 5.674 0 50 HKAA O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1cccc2c(Cl)cccc12 2884450 BZOCYAOYIPPUGU-UHFFFAOYSA-N 409.725 5.927 0 50 HKAA O=S(=O)(c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1)C(F)F 4257213 MJBYALKKCPKCQQ-NRFANRHFSA-N 412.461 5.039 0 50 HKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)cs2)[C@@H](C(=O)O)C1 4651435 AWGIWJVRRDWYKM-MOPGFXCFSA-N 412.555 5.394 0 50 HKAA COc1cc([C@H]2CCN(Cc3ccccc3)c3ccccc3S2)cc(OC)c1OC 15002545 UOUFKQHXUUKVDM-HSZRJFAPSA-N 421.562 5.956 0 50 HKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 25782688 RVCJUPSBJKYDQG-OXQOHEQNSA-N 419.308 6.436 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)cc1 28064428 CQFCPAORHJMWGZ-NRFANRHFSA-N 401.560 6.536 0 50 HKAA Cc1nc2cc(F)c(F)cc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1 210526491 JEZGPBWIZWPDHP-UHFFFAOYSA-N 405.330 5.165 0 50 HKAA CC(C)[C@@H](C)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]3[C@H](O)C[C@@]12C 257350228 VTQOHTCWNIBUGQ-DWCKEERISA-N 418.706 6.685 0 50 HKAA Cc1cccc(-c2cc(C(=O)N3CCC[C@@H](C)C3)c3cc(Br)ccc3n2)c1 648108 OPBVYFPZZFLEKZ-MRXNPFEDSA-N 423.354 5.845 0 50 HKAA Cc1ccccc1OCC(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 989733 JWHSLYGTIUYLMZ-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA COc1ccccc1-c1coc2cc(OCC(=O)c3ccc(Cl)cc3)ccc2c1=O 1134727 UOIUBMFNHVIWOI-UHFFFAOYSA-N 420.848 5.384 0 50 HKAA biogenic Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1 1164877 LXIIHGQQBSBAJC-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA Cc1ccc2nc(N3CCN(c4ccccc4Cl)CC3)nc(-c3ccccc3)c2c1 2059608 SVOOATGSDYVVHI-UHFFFAOYSA-N 414.940 5.585 0 50 HKAA COc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 2158485 DLZBXYUIKOUGFE-UHFFFAOYSA-N 418.456 5.880 0 50 HKAA Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2ccc(Cl)cc2)cc1 2377503 CTEAJTVEIITHJJ-UHFFFAOYSA-N 409.917 6.328 0 50 HKAA Brc1ccc(-c2nc(NCc3ccccc3)cc(-c3ccccc3)n2)cc1 2493690 SCLKRBLCAGIIMU-UHFFFAOYSA-N 416.322 6.185 0 50 HKAA CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl 2678304 ODMNYOLPRXWWDF-HNNXBMFYSA-N 424.825 5.064 0 50 HKAA COc1cccc2cc(-c3nc(-c4ccc(Br)cc4)cs3)c(=O)oc12 2964113 CSAMJAGUKAOWLY-UHFFFAOYSA-N 414.280 5.355 0 50 HKAA CCc1ccc(N[C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(F)cc2)cc1 4709255 KISRDRSHUHBCPT-VWLOTQADSA-N 403.541 7.112 0 50 HKAA CC(C)c1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1 4855547 RREZUQNEGLKHFS-QHCPKHFHSA-N 410.473 5.057 0 50 HKAA Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910911 WTTYWLLWMSZDOB-SFHVURJKSA-N 411.542 5.115 0 50 HKAA Cc1cccc(C)c1NC(=O)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 6659306 GXQBNLCWGBNBSA-UHFFFAOYSA-N 416.908 5.781 0 50 HKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)CCCc1cccs1)O2 12134604 OWXFQKNZOFWMES-HXUWFJFHSA-N 419.546 5.060 0 50 HKAA COc1ccc(-c2nc(CN3CCC(Oc4ccccc4OC)CC3)c(C)o2)cc1C 12753486 LQXALVTWFCLPKQ-UHFFFAOYSA-N 422.525 5.019 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2cccc(Br)c2)c1C 13331488 WTVGWPNEZLUBHY-UHFFFAOYSA-N 413.319 5.263 0 50 HKAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2C)cn1 14963158 OUIKAELWRNPNME-QHCPKHFHSA-N 400.551 5.136 0 50 HKAA CC1(C)CCC[C@H](N2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)C1 15072982 QFJZCFOQBLFBPL-QFIPXVFZSA-N 408.590 5.060 0 50 HKAA O=C(c1sccc1Cl)N1CCC[C@@H](c2[nH]ncc2-c2ccc(F)c(F)c2)C1 20203305 XHJUEVBPHZDBDG-GFCCVEGCSA-N 407.873 5.090 0 50 HKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)c1 20603906 LBITZDVPOPKOGG-UHFFFAOYSA-N 413.855 6.055 0 50 HKAA COCc1nn2c(ncc3c(=O)n(C4CCCCC4)ccc32)c1-c1ccc(Cl)cc1 40397789 GRAKPOULIIAHPH-UHFFFAOYSA-N 422.916 5.016 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1 72117895 VBUSTHZABAJDGL-UHFFFAOYSA-N 424.455 5.051 0 50 HKAA CC(C)N(C(=O)c1ccc2c(c1)NC(=O)CS2)c1ccc(Nc2ccccc2)cc1 170593156 SANBXJDAYPCRHD-UHFFFAOYSA-N 417.534 5.530 0 50 HKAA CCOc1ccc(C(=O)Oc2cncc(C3CCN(c4ccccc4)CC3)c2)cc1 2325900416 YATAHYDXXBQJPC-UHFFFAOYSA-N 402.494 5.084 0 50 HKAA Cc1cccc(Oc2coc3cc(OC(=O)c4ccc(Cl)cc4)ccc3c2=O)c1 702216 BOVIUIRLWUMBSA-UHFFFAOYSA-N 406.821 5.766 0 50 HKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)N(CCO)Cc2ccccc2)c(C(C)C)c1 793684 BSJIPVKFNAMXCV-UHFFFAOYSA-N 417.615 5.240 0 50 HKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc(Oc3ccccc3)cc2)s1 1118466 XTSCSWWYZVXTME-UHFFFAOYSA-N 412.536 5.698 0 50 HKAA O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)c1ccc(Cl)cc1 1143770 QLMLHFFJQMNEMP-UHFFFAOYSA-N 424.888 5.097 0 50 HKAA COc1ccc(-c2cn3c4ccccc4nc3n2CCCNC2CCCCC2)cc1 1763656 SHZOFJBBRUEACS-UHFFFAOYSA-N 402.542 5.277 0 50 HKAA Clc1ccc(-c2cn3c4ccccc4nc3n2CCCNC2CCCCC2)cc1 2955351 QDBQEZSZNMXTIJ-UHFFFAOYSA-N 406.961 5.922 0 50 HKAA CCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 2991686 WULBFRAITMZCSF-UHFFFAOYSA-N 408.885 5.633 0 50 HKAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1S2 4182572 PQXGNJKJMFUPPM-UHFFFAOYSA-N 413.543 5.116 0 50 HKAA in-man CCOc1ccc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c2ccccc12 4578135 QLDZZDWOIYBLLC-UHFFFAOYSA-N 413.583 5.123 0 50 HKAA CC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1cc(Cl)ccc1Cl 5285147 WIGHCHCHGUTRNA-UHFFFAOYSA-N 419.375 7.863 0 50 HKAA Cc1ccccc1CSCc1nnc(S)n1-c1ccc(Br)cc1 6401690 GAMAOLHKMAQBQL-UHFFFAOYSA-N 406.374 5.060 0 50 HKAA COc1ccc(OC)c2c1[C@H](c1ccc(Br)cc1)O[C@H]1CCCC[C@H]21 15024573 XUCXXQOFQMYVJS-QYWGDWMGSA-N 403.316 5.612 0 50 HKAA CCCCc1ccc(-c2csc(NC(=O)CC3(CC(=O)O)CCCC3)n2)cc1 17082031 HLOXCLDUWSFDBW-UHFFFAOYSA-N 400.544 5.516 0 50 HKAA O=c1[nH]c(=S)n(C2CC2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)F)c12 20603572 NUPRCIXZZMKQTC-UHFFFAOYSA-N 403.498 5.194 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)c(OC)c1 20775104 XBKCXIFMPSVWQA-SANMLTNESA-N 414.505 5.038 0 50 HKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2cc4ccccc4[nH]2)C3)c1 55358054 BSIURSOFWNFLJC-UHFFFAOYSA-N 414.505 5.247 0 50 HKAA C[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O[C@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1 105086102 ATHBXDPWCKSOLE-YRPNKDGESA-N 414.586 6.430 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(Cl)cc1)[C@@H]2O 252601786 FDGCFEWJEHAVJT-ODHTVOOQSA-N 413.001 6.018 0 50 HKAA 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 253609360 OYXZMSRRJOYLLO-DJLRNENSSA-N 402.663 6.360 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@]12C 257348623 HKHHYUSFWJROEJ-IMOWXYLUSA-N 404.679 6.584 0 50 HKAA O=C(c1cc(-c2ccc3c(c2)CCCC3)on1)N(Cc1cccs1)c1ccccn1 1857798457 HSHCMAMSQGKRIK-UHFFFAOYSA-N 415.518 5.524 0 50 HKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Cl)c(Cl)c1 1875303878 QVGZRJZAHOXNAM-UHFFFAOYSA-N 417.239 6.388 0 50 HKAA C[C@](O)(C(=O)N[C@@H](c1ccc(Cl)cc1)c1cccc2ccccc12)C(F)(F)F 2325853300 KZPMMPFGMARLSS-ICSRJNTNSA-N 407.819 5.012 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccccc1C(=O)Oc1ccccc1 641438 XLKBAZLVHRFXBE-UHFFFAOYSA-N 402.233 5.824 0 50 HKAA Cc1ccc(-c2csc(NC(=O)COc3ccc(-c4ccccc4)cc3)n2)cc1 726290 JUXWNTJAYLWDKF-UHFFFAOYSA-N 400.503 5.803 0 50 HKAA CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(C)cc12 2079509 DREWGJXXDGRTEN-UHFFFAOYSA-N 412.327 6.320 0 50 HKAA CCCCCCc1cc(Br)c(CCCCCC)cc1Br 2245230 PDYWYSUEPGNSRY-UHFFFAOYSA-N 404.230 7.457 0 50 HKAA in-vitro c1ccc(-n2c(SCc3nc(-c4cccs4)no3)nnc2-c2cccs2)cc1 2874776 FXQFACNMUBGRFM-UHFFFAOYSA-N 423.548 5.400 0 50 HKAA COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)sc(C)c1C 2879464 YQJLDAKZPWHHFN-UHFFFAOYSA-N 423.412 5.683 0 50 HKAA C[C@@H](CC(=O)Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1 2904502 ZUZNIVWPAFTFSB-IBGZPJMESA-N 407.642 7.711 0 50 HKAA COc1ccccc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 3003899 VEOOGPKMBQRZTI-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA COc1ccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)cc1 4276747 YENKOOSVVPCGAO-UHFFFAOYSA-N 406.481 6.593 0 50 HKAA COc1ccc(CCN2C(=O)O[C@@]3(C)CC(C)(C)c4ccccc4[C@]23C)cc1OC 4727318 NYUGTFPAJBIDBX-DQEYMECFSA-N 409.526 5.054 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)Cc1ccc(-n2cccn2)cc1 12076490 VUTCVIXFRFURMY-UHFFFAOYSA-N 408.505 5.621 0 50 HKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(CC[C@H](C)c2ccc(C)o2)CC3)cc1 12128159 SBBOXOHIMJVJLL-UWJYYQICSA-N 412.599 5.544 0 50 HKAA c1ccc(COc2ccc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)cc2)cc1 22078130 HEEBMNBDQIYJIB-SXOMAYOGSA-N 404.598 5.495 0 50 HKAA CCCCNC(=O)Nc1nc(C23C[C@H]4C[C@@H](CC(c5ccc(C)cc5)(C4)C2)C3)cs1 103112706 ITOXMUPMFNMRLZ-DLKVDTICSA-N 423.626 6.163 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3cccs3)C2=C1O 409415409 GMKHOEXQTDVSCC-QFIPXVFZSA-N 419.550 5.599 0 50 HKAA C[C@H]1CC[C@@H](NCc2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccccc21 2325878295 KIBJEYRCGUWIJV-KSFYIVLOSA-N 412.455 6.621 0 50 HKAA COc1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)cc1OC 841603 DTHIRJVKRIQQKE-UHFFFAOYSA-N 412.580 6.230 0 50 HKAA COc1ccc(CC[C@@H](C)NC(=O)CC(c2ccccc2)c2ccccc2)c(OC)c1 884745 MZOHIMURJILBRO-HXUWFJFHSA-N 417.549 5.363 0 50 HKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 1067864 ROTOWSQPGQFGRE-UHFFFAOYSA-N 420.900 5.178 0 50 HKAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073992 RRHFXYFOHQRYMC-JOCHJYFZSA-N 413.908 5.758 0 50 HKAA O=C(O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)cc1 1108787 DKADWQPHTMCPKV-UHFFFAOYSA-N 417.852 5.143 0 50 HKAA COc1ccc(Cl)cc1C(=O)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 1172342 NHKOIFLYYRWKCA-UHFFFAOYSA-N 424.136 5.436 0 50 HKAA CC(C)Oc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1 1863300 NUJUMJHYUXYDIB-UHFFFAOYSA-N 419.364 6.430 0 50 HKAA C[C@H](OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)c1ccccc1 2320975 DUVWHJBVJQSCBV-INIZCTEOSA-N 415.876 5.983 0 50 HKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc12 2763465 PGPFQVOPSXFRGB-UHFFFAOYSA-N 423.343 6.866 0 50 HKAA COc1cccc(C2=N/C(=C/c3ccccc3OCc3ccc(Cl)cc3)C(=O)O2)c1 2819039 LITVZPFJTQHZBO-KGENOOAVSA-N 419.864 5.272 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1 2998642 GNIRWTOWPCJKLF-UHFFFAOYSA-N 415.518 5.745 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cccc4ccccc34)c2C(=O)O)cc1 4019437 KYGRVZBKGVZIMR-UHFFFAOYSA-N 403.459 5.527 0 50 HKAA CCC(=O)Oc1cccc2ccc(/C=C/c3cc(Br)ccc3OC)nc12 4361645 NQVMZPUTTSOIRJ-DHZHZOJOSA-N 412.283 5.492 0 50 HKAA CCc1cc(I)ccc1NC(=O)CC12CC3CC(CC(C3)C1)C2 5065006 CRIUXIGJGDWHOU-UHFFFAOYSA-N 423.338 5.399 0 50 HKAA O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1cccc2ccccc12 5065412 IGZUBFMWGGSJCF-UHFFFAOYSA-N 424.544 6.247 0 50 HKAA CCOC(=O)CC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 5325502 JSVBBUUMTJALPX-UHFFFAOYSA-N 408.521 5.928 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 11873394 UENUVFGZWNCBSR-SFHVURJKSA-N 407.480 5.195 0 50 HKAA O=C(CCC1CCN(Cc2ccc(C3CCCC3)s2)CC1)NCc1cccnc1 15078399 LXIDOJXPPWYKHP-UHFFFAOYSA-N 411.615 5.109 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 19794368 HYBGSUMURIUERW-UHFFFAOYSA-N 411.332 5.804 0 50 HKAA Cc1cc(C)c(NC(=O)CN2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)c(Cl)c1 225570806 JCNQROOZXASGFW-OAQYLSRUSA-N 422.960 5.513 0 50 HKAA O=C(O)c1ccccc1Nc1nc(-c2ccccc2)c2cc(Br)ccc2n1 252481526 CNMVEVBRSPZEBY-UHFFFAOYSA-N 420.266 5.501 0 50 HKAA 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@]12C 257506232 OSENKJZWYQXHBN-QAWBVTBYSA-N 400.647 6.520 0 50 HKAA CCCCCC(=O)N1CCCC[C@@H]1[C@@H](C)Nc1nc(C(F)(F)F)ccc1C(C)=O 1875336512 GWOQIVSJYVMWDL-RHSMWYFYSA-N 413.484 5.065 0 50 HKAA COc1ccc(-c2nnc(NC(=O)c3sc4ccccc4c3Cl)s2)cc1 1054195 RWADOWBOCQBXKU-UHFFFAOYSA-N 401.900 5.334 0 50 HKAA O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1c1ccccc1Cl 1140557 VXXPTEAORHWTPZ-QPEQYQDCSA-N 400.670 5.593 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccco2)cc1 1185478 FQOWLJQTZCVRTF-ONNFQVAWSA-N 401.249 5.491 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)c2ccccc2)c(C)c1 1210450 NGRHMJGYBTVQSO-UHFFFAOYSA-N 410.473 5.661 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(Cl)cc1Cl 1882898 PCDSCIVYQBERQZ-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA CCCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC(C)(C)OC3 2182990 AUQDGVQUKBHZFO-UHFFFAOYSA-N 400.569 5.191 0 50 HKAA O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1c1ccc(Cl)cc1 2187830 ZPVMQJPGQYJMQV-LJQANCHMSA-N 413.702 5.874 0 50 HKAA COP(=O)(OC)[C@@H](Nc1ccc(Cl)cc1)c1ccc(Br)cc1 2495509 XXZOSXMMAQIJIG-OAHLLOKOSA-N 404.628 5.699 0 50 HKAA O=C(Nc1cccc(Nc2ccccc2)c1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2780619 IBEYKFLGVGXNQL-UHFFFAOYSA-N 419.435 5.540 0 50 HKAA O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)c1ccc(Cl)cc1 2865811 GVGPUXCWEVSTGJ-UHFFFAOYSA-N 415.927 5.276 0 50 HKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 2986409 YYYVEZRTTSDYPZ-UHFFFAOYSA-N 404.897 6.453 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 6858597 MQJZXPSOJZZSOJ-UHFFFAOYSA-N 415.902 5.093 0 50 HKAA O=C(Nc1ccccc1Cl)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360224 UDPHKPGCMHHJNK-UHFFFAOYSA-N 423.299 5.818 0 50 HKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1ccc(COC)o1 12578118 LGWPJEVNANKIIB-AREMUKBSSA-N 416.521 5.454 0 50 HKAA c1ccc(-c2ccc(-c3csc4ncnc(Nc5ccc6c(c5)OCO6)c34)cc2)cc1 12583931 HSAWKFBFNNZVIU-UHFFFAOYSA-N 423.497 6.498 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N[C@@H](C)c1ccncc1 13281431 YSCYUCQSRQDUKC-AWEZNQCLSA-N 411.552 5.034 0 50 HKAA C=C[C@](C)(C[C@@H](OC)[C@]1(C)C2=C(CCC2=O)CC[C@@H]1C)C1(CC)SCCS1 43762237 LFUFKPBVQLLBQR-ZHODDXKCSA-N 408.673 6.266 0 50 HKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100708360 JMTPYWJPKBCFEH-QPPBQGQZSA-N 402.881 5.401 0 50 HKAA O=C(N[C@H](CC(=O)N1CCC[C@@H]2CCCC[C@H]21)c1ccccc1)c1ccccc1Cl 229901956 XSWOYSLTOJPIPW-WWPVKYPJSA-N 424.972 5.382 0 50 HKAA FC(F)Oc1cc(SC(F)(F)F)c(Br)cc1Br 263623017 CVWXDUFANJMDTI-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA CCCCN(C(=O)N(CCC(F)(F)F)Cc1ccccc1)c1ccc(Cl)nc1 1875346430 DIYBTWMRPGDKAZ-UHFFFAOYSA-N 413.871 5.916 0 50 HKAA O=C(Nc1nnc(C(F)(F)F)s1)c1cc(-c2ccccc2)nc2ccccc12 789909 ATPSAGQZNLEBJQ-UHFFFAOYSA-N 400.385 5.024 0 50 HKAA COc1ccc(-c2nc3sc(-c4ccc(OC)c(OC)c4)nc3s2)cc1OC 1082924 PUQOJMXGZPJJFK-UHFFFAOYSA-N 414.508 5.121 0 50 HKAA O=C(c1ccccc1)[C@H](Sc1nnc2sc3ccccc3n12)c1ccccc1 1107357 LLWGPOKMARSGTQ-HXUWFJFHSA-N 401.516 5.660 0 50 HKAA O=C(O)c1cccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c1 1110585 SKSDBNFSBXOZKS-UHFFFAOYSA-N 423.428 5.236 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)c4ccco4)c3)nc2c1 1155968 HCCKJPJRHMTADM-UHFFFAOYSA-N 411.870 5.176 0 50 HKAA O=C(CCc1ccccc1)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 1156641 HGAMGCYBDNADJI-UHFFFAOYSA-N 424.378 5.709 0 50 HKAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1Cl 1179830 PEAGYCWZUSWLPJ-SHZLTDHESA-N 413.904 5.435 0 50 HKAA CCN(CC)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCC2 1188623 FWJSTCGRJPNTJG-UHFFFAOYSA-N 404.963 5.405 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2 1213691 ALVQUNHBFIJHEH-UHFFFAOYSA-N 412.536 5.202 0 50 HKAA CCCOC(=O)Oc1ccc2c(=O)c(Oc3cccc(C)c3)c(C(F)(F)F)oc2c1 1748208 PYQLSWIGTWUYKO-UHFFFAOYSA-N 422.355 5.838 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 1927617 ZEFFITOOOJFVAD-UHFFFAOYSA-N 404.535 5.118 0 50 HKAA O=c1c2ccccc2nc(SC2c3ccccc3-c3ccccc32)n1-c1ccccc1 2171098 SJXVXUSBBZYNHO-UHFFFAOYSA-N 418.521 6.248 0 50 HKAA CCCC(=O)N(c1ccc2ccccc2c1)c1nc(-c2ccc(OC)cc2)c(C)s1 2838792 NSLUISDMVQIENF-UHFFFAOYSA-N 416.546 6.745 0 50 HKAA O=C(NCc1cccs1)c1cc(-c2cccnc2)nc2ccc(Br)cc12 2867717 ROYBCYASLFMXCT-UHFFFAOYSA-N 424.323 5.051 0 50 HKAA O=C(Nc1ccccc1Oc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12 2867729 GBUDSGTYVQEKBA-UHFFFAOYSA-N 417.468 6.341 0 50 HKAA Cc1ccc(NC(=O)c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1 2881954 GGWKIQZYMRGDFM-UHFFFAOYSA-N 420.512 6.018 0 50 HKAA CCCCOc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 3000386 BXYAGFABGNBHIK-UHFFFAOYSA-N 402.494 5.048 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2cccc(Cl)c2)[C@@H](c2ccccc2OC)C1 4012495 UDCXAASAEZUJPD-WOOPDLCSSA-N 418.924 6.378 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)CCc2ccccc2)sc(C)c1C 4750229 JRJGSHMRMLLBSR-UHFFFAOYSA-N 408.523 5.197 0 50 HKAA CCn1c2ccccc2c2cc(NC(=O)c3oc4c(c3C)C(=O)CC(C)(C)C4)ccc21 4811202 HFCNILIONXTTRA-UHFFFAOYSA-N 414.505 6.123 0 50 HKAA O=C(Nc1scc(-c2ccccc2)c1C(=O)OCc1ccccc1)c1ccccc1 9943273 VNZWONRCSAUFSO-UHFFFAOYSA-N 413.498 6.024 0 50 HKAA COc1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c(OC)c1 13482739 PTNNZVXQWGIVTC-UHFFFAOYSA-N 406.551 5.212 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)cc2F)o1 15062342 ADFFPJNGQOKWEK-RUZDIDTESA-N 420.484 5.203 0 50 HKAA COc1cc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc(OC)c1 15067880 AYWYSQZEIGUNHP-KRWDZBQOSA-N 401.510 5.202 0 50 HKAA Cc1ccc(C)c(N2CCN(Cc3coc4c(Cl)cc(Cl)cc4c3=O)CC2)c1 55292327 YEYIJNICUJPRBK-UHFFFAOYSA-N 417.336 5.039 0 50 HKAA COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C)Cc2ccno2)c1 72410922 MYDXIVXZVOAJKM-UHFFFAOYSA-N 405.523 5.252 0 50 HKAA COc1cccc(-n2nc(C(=O)O)cc2-c2ccc(C3CCCCC3)c(Cl)c2)c1 84711296 BNALUYKEGYUHQC-UHFFFAOYSA-N 410.901 5.947 0 50 HKAA in-vitro O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2cccs2)CC1 784024 GPZLJCRFADMDSX-UHFFFAOYSA-N 406.507 5.031 0 50 HKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)Cc1ccc(Cl)cc1 1070987 FXHVUGYYICAXSG-UHFFFAOYSA-N 408.910 5.807 0 50 HKAA Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1 1075792 LWFSCNGEPIACKW-UHFFFAOYSA-N 419.571 6.241 0 50 HKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2C(=S)NCCc2ccccc2)cc1 1114302 DRUXMMWJXQPYSA-FQEVSTJZSA-N 409.555 5.156 0 50 HKAA CC(=O)Nc1cccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1 1136854 QTYLYVRQPSMYKZ-UHFFFAOYSA-N 407.326 5.040 0 50 HKAA Oc1ccc(Br)cc1-c1nc(-c2cccs2)c(-c2cccs2)[nH]1 1157917 QYPQZGRMUOOANM-UHFFFAOYSA-N 403.326 6.002 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 1166312 DDXCGJQRGAKZIP-UHFFFAOYSA-N 411.255 5.719 0 50 HKAA O=c1cc(COc2c(Cl)cc(Cl)cc2Cl)occ1OCc1ccccc1 2532450 AOPVEVFKYIOKHA-UHFFFAOYSA-N 411.668 5.758 0 50 HKAA CCCCCC(=O)N[C@@H](Oc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2702014 RAXOLHXXINUBLO-ZDUSSCGKSA-N 407.552 5.765 0 50 HKAA Cc1scc(C(=O)Nc2ccc(Br)cc2Cl)c1-c1ccccc1 2738138 HMZAESWCYZXGJV-UHFFFAOYSA-N 406.732 6.392 0 50 HKAA C[C@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 2782523 ATADHMGMAXCBML-ZDUSSCGKSA-N 422.410 5.064 0 50 HKAA O=C(c1cccs1)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 4745429 VAXSQEASFFFIGN-UHFFFAOYSA-N 404.579 5.098 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C([C@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1 5275177 MCTOSEWKAVRIKS-LMNHHSHXSA-N 400.559 5.369 0 50 HKAA CCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCC)cc1 6659271 NYJARVDPGAQQQI-JOCHJYFZSA-N 405.498 5.067 0 50 HKAA COc1cc(CN(Cc2ccccn2)C(=O)C(C)C)ccc1OC1CCCCCC1 11912381 UDYSXULLDKNUTJ-UHFFFAOYSA-N 410.558 5.377 0 50 HKAA Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12058056 JJCUOBSXQROCST-XMMPIXPASA-N 419.525 5.179 0 50 HKAA COc1ccc(OC)c2nc(N3CCCC3)c(CN[C@@H]3CCCc4ccccc43)cc12 12280050 RJUSGTPUXUNLQH-JOCHJYFZSA-N 417.553 5.019 0 50 HKAA CC[C@@H](C)c1ccccc1NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2 12649450 HMXVEDOBUCVTKW-LINZTHPZSA-N 412.965 5.379 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC[C@@H]2c2nc3ccccc3s2)c(C)o1 12712754 MDFMRSSZHIOPRV-HXUWFJFHSA-N 419.550 5.996 0 50 HKAA Cc1ccccc1CSc1nnc(CCCOc2ccc(Cl)cc2Cl)n1C 13325769 ZNODFUIPYVVBDR-UHFFFAOYSA-N 422.381 5.734 0 50 HKAA CCCCCc1cc(O)cc(OCCCCCCCCCCC(=O)NC2CC2)c1 13676003 XFHZHCKWTBGPFD-UHFFFAOYSA-N 403.607 6.293 0 50 HKAA in-vitro Cc1ccsc1CN(Cc1ccco1)S(=O)(=O)c1ccc(-c2ccccc2)cc1 170623691 KAXBEZLGZWCCAD-UHFFFAOYSA-N 423.559 5.708 0 50 HKAA O=C(N1CCc2sccc2[C@H]1c1cccs1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 222037547 AMJHGAMHKVIDJM-VXBUVIRBSA-N 418.027 5.862 0 50 HKAA c1ccc(-c2cc3c(N4CCc5ccccc5C4)nc(-c4ccccn4)nc3s2)cc1 1857799269 ULRJWIPMRDDXMN-UHFFFAOYSA-N 420.541 5.983 0 50 HKAA Cc1cc(C)c2c(C)c(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)C)oc2c1 1857799773 AHUBECOMUAWKGQ-FQEVSTJZSA-N 403.482 5.535 0 50 HKAA O=C(CN1C[C@@H](c2ccccc2)c2ccccc21)Nc1ccccc1-c1ccccc1 1875280372 ZJYLXGMIEVYXBD-VWLOTQADSA-N 404.513 5.944 0 50 HKAA CC(C)(C)OC(=O)N[C@@H](CCC(=O)Nc1cnc2c(F)cccc2c1)c1ccccc1 1875300247 UCFXALZUZGQNEV-FQEVSTJZSA-N 423.488 5.359 0 50 HKAA COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 673146 XFWWICZUHCNITF-UHFFFAOYSA-N 408.910 6.186 0 50 HKAA O=C(N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(=O)c1ccccc1)c1ccco1 826654 OIYPGACRDSLWOE-GOSISDBHSA-N 422.790 5.003 0 50 HKAA COc1cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc(OC)c1OC 830206 FQCQGFBJQYSZQH-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA COc1ccc(OC)c([C@@H](C)NC(=O)Nc2ccc(Br)cc2Cl)c1 1121998 UEJIEJKMCUWGLU-SNVBAGLBSA-N 413.699 5.002 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CSc1ccccc1 2060357 MNSFZKPYBAKFRP-UHFFFAOYSA-N 411.548 5.631 0 50 HKAA CCOc1cccc(C(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)c1 4656079 ZTCCMBCCODYABR-UHFFFAOYSA-N 415.518 5.369 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)NCCc2ccccc2)cc1 4694576 JMWJWCHAZLPCLT-UHFFFAOYSA-N 416.565 5.204 0 50 HKAA Cc1ccccc1[C@@H]1CCCN(C(=O)c2cc(COc3c(C)cccc3C)on2)C1 12058220 OBNZSNFHYSLCFB-HXUWFJFHSA-N 404.510 5.199 0 50 HKAA CC(C)c1nc2cccnc2n1C1CCN(C(=O)/C=C/c2ccccc2Cl)CC1 14984676 GEHUDELTDBJYAH-MDZDMXLPSA-N 408.933 5.085 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2Cl)cc1 17281922 YMKNMDVKDUAXSZ-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA O=C(NC[C@@H](c1cccs1)N1CCCCC1)c1cc(-c2ccc(Cl)cc2)on1 32622157 GJFGPVAWUNADFG-SFHVURJKSA-N 415.946 5.014 0 50 HKAA COC(=O)[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43758834 NMYROXPSKHHTLY-WUPZPKOKSA-N 402.575 5.306 0 50 HKAA CCCC[C@H](CC)COC[C@H](C)CO[C@H](COC[C@H](CC)CCCC)CN(C)C 100706351 OXQSXJOQFXUCQG-JBXUNAHCSA-N 415.703 6.035 0 50 HKAA CCCC[C@@H](CC)COC(=O)c1ccc(CO)cc1C(=O)OC[C@H](CC)CCCC 498051307 PCFGQUQZPOHRJV-WOJBJXKFSA-N 420.590 5.925 0 50 HKAA CN(Cc1ccc(F)cc1F)C(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305800 ISKXUCKQGOWQGP-APWZRJJASA-N 412.402 5.461 0 50 HKAA COC(=O)c1c(-c2cccc(Br)c2)csc1NC(=O)c1cccs1 669136 QSMYTTJOSLVGNH-UHFFFAOYSA-N 422.325 5.278 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1 868378 QEOKXNFKBYZROO-UHFFFAOYSA-N 421.294 6.072 0 50 HKAA CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 1147776 NKDMARWMBMGAMD-UHFFFAOYSA-N 417.534 5.075 0 50 HKAA COc1ccc(-c2cc(C(=O)NCCC3=CCCCC3)c3ccccc3n2)c(OC)c1 1200150 CQCSTVMSMGYQMR-UHFFFAOYSA-N 416.521 5.539 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)c(Cl)c2)c1)c1cccc(Cl)c1 1208773 DSRGAXFTXUUTSR-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA Cc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1 1751072 WPHPPLGSESBSRF-MDZDMXLPSA-N 402.441 5.713 0 50 HKAA Cc1c(C)c(C)c(S(=O)(=O)Oc2ccc(C3SCCCS3)cc2)c(C)c1C 2571003 HBECRIUYKYUGNQ-UHFFFAOYSA-N 422.637 5.865 0 50 HKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccc(Cl)c1 2982884 XSEFNWJPUONEHX-UHFFFAOYSA-N 417.317 5.913 0 50 HKAA O=C(NC1CCCCCC1)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 6659309 UBRTZKTYKCOYCG-UHFFFAOYSA-N 408.929 5.365 0 50 HKAA O=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1ccccc1Cl 9332598 DMSAOONPZWVSMD-UHFFFAOYSA-N 411.939 5.889 0 50 HKAA COc1cc(C)c(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)cc1C 14963100 IONUJSMSGDOTIL-UHFFFAOYSA-N 407.539 5.517 0 50 HKAA CCCCCn1ccc(C(=O)c2cccc3ccccc23)c1-c1cccc2ccccc12 95705035 AZMVCVZHAUGHHL-UHFFFAOYSA-N 417.552 7.883 0 50 HKAA in-vitro Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12 663827 SBFTWVTUHHTKOQ-UHFFFAOYSA-N 417.387 5.329 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1 996131 YROXGOGNHVEZRX-UHFFFAOYSA-N 421.544 5.427 0 50 HKAA CCc1nnc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)s1 1140431 WWPGWBQYDGWPME-UHFFFAOYSA-N 408.914 5.530 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(O[C@H](C(=O)O)c3ccccc3)cc12 1156160 SPEXQQRNXGRYGX-QHCPKHFHSA-N 416.429 5.481 0 50 HKAA biogenic CCc1cccc(C)c1NC(=O)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 1157451 COJUAEYHVSSVLJ-UHFFFAOYSA-N 409.913 6.051 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H](C)C(=O)c4ccccc4)ccc23)cc1 1184571 LNAJOXMSIGLLLP-QGZVFWFLSA-N 414.457 5.427 0 50 HKAA biogenic CCc1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 1200280 HDHQBYPBBHWBKT-UHFFFAOYSA-N 412.489 5.734 0 50 HKAA CCN(C(=O)c1ccc(C(=O)N(CC)c2ccccc2C)cc1)c1ccccc1C 1230465 ZFUKXWBGKSIMNP-UHFFFAOYSA-N 400.522 5.637 0 50 HKAA CC(C)c1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2082060 USXVEXULOPFLCQ-UHFFFAOYSA-N 400.909 6.931 0 50 HKAA CCc1nc(OCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 2255488 GQTAKDMVJOUTLR-UHFFFAOYSA-N 405.523 5.232 0 50 HKAA O=C(N[C@H](Nc1cc(Cl)ccc1Cl)C(Cl)(Cl)Cl)c1cccs1 2678228 AXIHCNDNFYHPRF-LBPRGKRZSA-N 418.560 5.593 0 50 HKAA NC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Nc1ccc(Cl)cc1 2763685 WBOKRSQNBJMSQW-UHFFFAOYSA-N 406.294 5.465 0 50 HKAA CCCCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccc3)c(CC)s2)cc1 2857350 ILVMLQFRXOLJDC-UHFFFAOYSA-N 407.539 5.754 0 50 HKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc(N2CCCC2)c(Cl)c1 2861078 GUWKWNJKAHPGSA-UHFFFAOYSA-N 423.738 5.272 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc(F)cc1 2917856 XWATXYUIDKTLDW-UHFFFAOYSA-N 402.421 5.423 0 50 HKAA CC1(C)CC[C@]2(C)CC=C3[C@@](C)(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]2C1 4104836 DBCAVZSSFGIHQZ-YLAYQGCQSA-N 424.713 8.377 0 50 HKAA biogenic,in-vitro Cc1c([C@@H](C)NCc2nc3ccccc3n2CCC(C)C)cnn1-c1ccccc1 12432107 OAKSWWQTLMIEAA-LJQANCHMSA-N 401.558 5.427 0 50 HKAA CC(=O)[C@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913999 YYJQALYDDZZWSF-BUYOWDRYSA-N 400.603 5.335 0 50 HKAA CC[C@H](c1cc(Cl)cc(Cl)c1)N(C)C(=O)c1ccc(Cl)cc1C(F)(F)F 1875343247 GRICNLZRQKJFKL-MRXNPFEDSA-N 424.677 6.889 0 50 HKAA S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1 1071957 XCZBGURMWBBFQN-UHFFFAOYSA-N 422.941 5.578 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCC2)c1ccco1 1081047 GZLUFWGOJJURPT-UHFFFAOYSA-N 400.887 5.378 0 50 HKAA CCn1c(/C=C/N(C(C)=O)c2ccccc2)[n+](CC)c2cc(Cl)c(Cl)cc21 1234986 ROPNYGOSLAOHNV-UHFFFAOYSA-N 403.333 5.299 0 50 HKAA CCCCOc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1 2088711 NJPUCOWMLKBDAG-UHFFFAOYSA-N 414.299 5.850 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1Br 2274644 JHHRQLWHMXHIGU-KKSFZXQISA-N 421.338 6.041 0 50 HKAA O=C1C[C@@H](c2ccc(Cl)cc2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 2359473 ZQUNBZPCTPHGKD-FQEVSTJZSA-N 416.933 6.748 0 50 HKAA NC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCCCC2 2742014 VFZURFUTTOCEMO-UHFFFAOYSA-N 418.562 5.277 0 50 HKAA CCCOc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 2974319 MQCQVYIMFAYXLV-UHFFFAOYSA-N 420.896 6.498 0 50 HKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4281977 QCHHYMALLMRIRG-ISKFKSNPSA-N 404.897 5.981 0 50 HKAA O=C(O)c1cc(-c2ccc(Br)cc2)nc2cc(Br)ccc12 6883568 QTZDXBGXBFYCKL-UHFFFAOYSA-N 407.061 5.125 0 50 HKAA Cc1cccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C[C@H]2C)c1 13320835 VOGZGVXHSCSTJE-CQSZACIVSA-N 411.855 5.410 0 50 HKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2 100727121 RYRPNVYMOYEEGV-ZCYQVOJMSA-N 411.892 6.131 0 50 HKAA Cc1cccc(-c2cc(C(=O)NC3CCCC3)c3cc(Br)ccc3n2)c1 650525 XGUJWWRKVYJEPB-UHFFFAOYSA-N 409.327 5.645 0 50 HKAA COc1cc(Nc2nc(-c3ccc(CC(C)C)cc3)cs2)c(OC)cc1Cl 706267 QBBHURPZFNBDEB-UHFFFAOYSA-N 402.947 6.423 0 50 HKAA CCOC(=O)c1ccccc1NC(=O)/C(=C/c1ccc(OC)cc1)c1ccccc1 1144271 VMAJAWFGVDNLBK-OQKWZONESA-N 401.462 5.051 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccco4)c3)nc2c1 1166470 KOUHBCFASBYHBA-JXMROGBWSA-N 406.869 6.517 0 50 HKAA CC(C)(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771716 XDBOHYLFKRSTQM-UHFFFAOYSA-N 414.457 6.204 0 50 HKAA Cc1ccc(-c2nc(NC(=O)CCCOc3ccc(Cl)cc3)sc2C)cc1 1773660 BFSOBOVMWDCYGE-UHFFFAOYSA-N 400.931 5.878 0 50 HKAA c1ccc(COc2ccccc2C2N(c3ccccc3)CCN2c2ccccc2)cc1 2061929 CYUJOTXKFIBPIE-UHFFFAOYSA-N 406.529 6.291 0 50 HKAA COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 2164795 IQCJMYKGUVBSBK-NSIKDUERSA-N 414.697 5.896 0 50 HKAA Brc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1 2508585 HSHWJBZOCBGFOY-UHFFFAOYSA-N 409.399 5.885 0 50 HKAA Nc1c(C(=O)c2cccc(Cl)c2)sc2nc(-c3ccccc3)c3c(c12)CCCC3 2584069 DCRHDFTYHMRQSW-UHFFFAOYSA-N 418.949 6.309 0 50 HKAA COC(=O)c1c(NC(=O)c2csc3ccccc23)sc2c1-c1ccccc1CC2 2769941 LOPABWSRAPVMEC-UHFFFAOYSA-N 419.527 5.767 0 50 HKAA CCn1c2ccccc2c2cc(NC(=O)CSc3nc(SC)ns3)ccc21 4411995 GIRVCKLUBNZEAD-UHFFFAOYSA-N 414.581 5.119 0 50 HKAA CCCCc1ccc(NC(=O)COc2c(Cl)cc(Cl)c(Cl)c2Cl)cc1 4541988 CELWMNDXHBOWAI-UHFFFAOYSA-N 421.151 6.660 0 50 HKAA O=C(N[C@H](C(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 5065727 DUKYLJFTVXWVOO-DRQCUQGNSA-N 422.956 5.294 0 50 HKAA C[C@@H](NCc1cc2cc3c(cc2nc1OCc1cccc(F)c1)OCO3)c1ccco1 12242768 LOTUUNKMDKGPGV-OAHLLOKOSA-N 420.440 5.125 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@H]32)C1 12379279 XGZQDBRFMPJPBO-TXLJJDLMSA-N 410.598 6.032 0 50 HKAA biogenic c1ccc(CC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 15770530 JIGJBPYEDNXRDC-UHFFFAOYSA-N 412.556 7.218 0 50 HKAA O=C(Nc1ccccc1Br)c1ccc(CN2CCc3ccccc3C2)cc1 19792694 AQJMDAAWKINHPY-UHFFFAOYSA-N 421.338 5.260 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4ccncc4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100666069 UIUHDAFCHYHAAU-CTNGQTDRSA-N 414.267 5.770 0 50 HKAA COc1cccc(CCN(C(=O)c2ccc(Br)cc2)c2ccccc2)c1 196725478 CIHGWPXEOBMWPT-UHFFFAOYSA-N 410.311 5.347 0 50 HKAA O[C@](CNc1ncnc2sc(-c3ccccc3)cc12)(c1ccccc1)C(F)(F)F 2325854125 ORHTUSBRHLLVFF-HXUWFJFHSA-N 415.440 5.220 0 50 HKAA Cc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(Br)c1 668500 WSHQDHIAIFFQNG-UHFFFAOYSA-N 405.679 5.627 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 957939 JMFOYBVFCPMQRB-UHFFFAOYSA-N 410.267 5.229 0 50 HKAA O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(F)cc1 1160486 IORGPIXLNQQINZ-UHFFFAOYSA-N 410.901 5.852 0 50 HKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1ncccn1 1181734 QVWYSPWPOSSJES-XMMPIXPASA-N 403.551 5.090 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)Oc1ccc(Cl)cc1C(=O)c1ccccc1 1560965 HIHQCRDZALOBDX-UHFFFAOYSA-N 420.679 6.489 0 50 HKAA COc1cccc(-c2nnc(SCc3c(F)cccc3F)n2-c2ccccc2)c1 2331493 WBSLGXSKWJHGTN-UHFFFAOYSA-N 409.461 5.513 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1Cl 2979043 ILRKKXLVGKUVPB-UHFFFAOYSA-N 413.732 5.898 0 50 HKAA COc1ccc2c(c1)sc1n(CC(=O)c3ccc(-c4ccccc4)cc3)c(C)c[n+]21 4421471 CFBPAXNDZZOGEF-UHFFFAOYSA-N 413.522 5.308 0 50 HKAA O=C1[C@@H]2[C@@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 16182835 UQVFRDYSNFTPFB-UEQSERJNSA-N 415.920 5.807 0 50 HKAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 20908940 LZOPBXHPYWINKI-KRWDZBQOSA-N 407.901 5.824 0 50 HKAA CCOc1ccccc1NC(=O)c1cc(NC(=O)[C@@H](C)c2ccccc2)ccc1Cl 214076084 CPQLVRNDMGNLJC-INIZCTEOSA-N 422.912 5.733 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC(=O)[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C 252695359 YSWDCQJTPYALJE-JWPPJQCESA-N 404.635 6.742 0 50 HKAA biogenic O=C(O[C@@H](c1ccccc1)C1CCCCC1)[C@H]1CCCn2cc(C(F)(F)F)nc21 1875342775 GPSXVSJAIJQPSX-HKUYNNGSSA-N 406.448 5.644 0 50 HKAA Cc1ccc(Nc2nc(-c3ccc(C)cc3)nc(O)c2NC(=O)c2ccccc2)cc1 2050025015 NSWLJKMROOPKJS-UHFFFAOYSA-N 410.477 5.462 0 50 HKAA Cc1ccc(Br)cc1[C@@H](C)N[C@H](C)c1cc(Br)cnc1C 2325827782 QKLISIUSDHFSAT-CHWSQXEVSA-N 412.169 5.635 0 50 HKAA Cc1cc(Br)c(O)c(NC(=O)c2csc(-c3cccc(Cl)c3)n2)c1 2325840915 XHFIWEPYUYJUAT-UHFFFAOYSA-N 423.719 5.492 0 50 HKAA CC1(C)CC(=O)c2c(oc3c(Cl)cc(NS(=O)(=O)c4ccccc4)cc23)C1 752700 SXJJHKSNIOCMRJ-UHFFFAOYSA-N 403.887 5.042 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(Br)o1 805610 OYNMEIXOUSKOFI-UHFFFAOYSA-N 401.191 5.242 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccccc1Br 1137404 MUJPRFIRNNLEMX-UHFFFAOYSA-N 410.227 5.011 0 50 HKAA CCC[C@@H]1CCc2c(sc(NC(=O)/C=C/c3cccc(Cl)c3)c2C(N)=O)C1 1200242 JTUSMUKDWDYBOE-AORWBKJGSA-N 402.947 5.057 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(Nc3ccccc3)cc2)ccc1Br 1216221 HFPDXPSADIAQMW-UHFFFAOYSA-N 411.299 5.519 0 50 HKAA Cc1cccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c1 2082448 XPNNBQYEDDMLDI-UHFFFAOYSA-N 406.407 6.481 0 50 HKAA C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 4097812 OSELKOCHBMDKEJ-WGMIZEQOSA-N 412.702 7.945 0 50 HKAA endogenous,in-man CCCCN(CC)C(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCCC2)cc1 4993576 YXNSQPLSZVFIPP-UHFFFAOYSA-N 406.570 5.789 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)NC3CCCCC3)c3cc(Cl)ccc3n2)c1 5048742 IJQKAOINQMLATM-UHFFFAOYSA-N 424.928 5.635 0 50 HKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3c(F)cccc3F)C2)c1 12154550 UNOOCHPUPZJBOA-SFHVURJKSA-N 407.464 5.058 0 50 HKAA O=C(Nc1ccc(N2CCC(NCCC3=CCCCC3)CC2)cc1)c1ccccc1F 12190071 VUHWOOGSJLAOJT-UHFFFAOYSA-N 421.560 5.527 0 50 HKAA Cc1ccc(C)c(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)c1 12717961 RYMWAVZRVZOQNP-UHFFFAOYSA-N 405.567 5.278 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3cnn(C)c3C)cc(C(F)F)c12 20602824 GQRPHYCXZNBVGP-UHFFFAOYSA-N 401.848 5.088 0 50 HKAA Cc1ccc([C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 71787065 WNJZKYBDLVGNQW-YTTGMZPUSA-N 424.587 8.162 0 50 HKAA CCc1ccc(/C(=C(/C)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1 95918066 ASKKWJDGSUFKIB-BYNJWEBRSA-N 411.589 6.703 0 50 HKAA CC(C)C(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@H]1c1ccc2nccnc2c1 170619408 KADJJZRALMFJRU-FQEVSTJZSA-N 413.308 5.270 0 50 HKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(N(C)C)cc3)C2)c(O)o1 198444778 JYBFWVDKZFVLNR-NRFANRHFSA-N 406.507 5.078 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350548 YIGWOKYLCVPSEG-DFXHCFOBSA-N 404.679 6.439 0 50 HKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 1000072 UXNPTRWYGDPLHP-HNNXBMFYSA-N 418.324 5.261 0 50 HKAA O=C(COc1ccccc1Cl)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 1140201 YNVXRXINOZTDQD-UHFFFAOYSA-N 405.841 5.075 0 50 HKAA Cc1occc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)n1-c1ccccc1 1140850 DARPTHAPMGWHFI-UHFFFAOYSA-N 424.913 5.220 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1Cl 1208280 JCPONZPVHCQYAW-UHFFFAOYSA-N 405.237 5.100 0 50 HKAA CCOC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2053454 LIQYILNDOQJCQJ-SECBINFHSA-N 414.038 5.213 0 50 HKAA Cc1cc(C)c(C(=O)[C@@H](O)[C@@H](c2ccccc2)c2c(C)c(C)cc(C)c2C)c(C)c1 2172284 HVHLUFAYNCBUBY-XCZPVHLTSA-N 400.562 6.221 0 50 HKAA CCSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCC1)Cc1ccccc1-2 2237488 OUHNHBTWVXQXBZ-UHFFFAOYSA-N 402.563 5.688 0 50 HKAA biogenic Cc1ccc(C(=O)N/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NC(C)C)cc1 2967875 LDNWAAUQZHBTFX-KGENOOAVSA-N 422.912 5.204 0 50 HKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C(C)C)cc3)N2C1=O 3145474 FSDUARZMSBGRRS-LADGPHEKSA-N 415.537 5.370 0 50 HKAA O=C(/C=C\c1ccccc1)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 4552089 UPYKSNSLZXCKJS-BCTQVIJGSA-N 421.176 5.958 0 50 HKAA COc1cc2c(cc1NC(=O)c1c(C)nn(-c3ccccc3)c1C)oc1ccccc12 4652138 JFANSUQIPVFPES-UHFFFAOYSA-N 411.461 5.649 0 50 HKAA O=C(Nc1nnc(C2CCCCC2)s1)c1cc(Br)ccc1Cl 4749079 JBPLKXYXYZRJNW-UHFFFAOYSA-N 400.729 5.254 0 50 HKAA CC(C)COc1cccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3ccccc3n2)c1 5881394 NDWDMULTMQNRME-OALUTQOASA-N 418.537 5.186 0 50 HKAA Cc1ccc(CNC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)cc1 6400624 MNZKJUKJQXMOBK-UHFFFAOYSA-N 400.909 6.102 0 50 HKAA C[C@@H](CN1CCC(C(=O)Nc2cccc(-c3cscn3)c2)CC1)c1ccccc1 12198252 DFZMZHBCZWSSBL-SFHVURJKSA-N 405.567 5.264 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)c(C)c4)nc32)cc1 20604658 LMEIHKMQHRPNAC-UHFFFAOYSA-N 411.427 6.040 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20604825 PEBAINPRUVIANU-UHFFFAOYSA-N 407.848 6.189 0 50 HKAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@H]2CCCN(Cc3cccs3)C2)cc1 20781843 CUSPDGCSNZMAPK-NRFANRHFSA-N 412.562 5.647 0 50 HKAA CCOC(=O)C1CCN(Cc2cc3oc(C)c(-c4ccccc4)c3cc2OC)CC1 22077643 IWPNSCDAVHCRRA-UHFFFAOYSA-N 407.510 5.192 0 50 HKAA CC1(C)Cc2c(c(Cc3ccccc3)nc3oc(C(=O)c4ccccc4)c(N)c23)CO1 22238473 ILKIRLCITOVVQK-UHFFFAOYSA-N 412.489 5.083 0 50 HKAA CC(C)(C)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](Oc5ccccc5)[C@@]4(C)CC[C@@H]32)C1 118915828 QGVHXFRFMBIZJE-NPOCSILLSA-N 422.653 7.581 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257346705 SJZZRXMQSAXCFD-FDVQYQQHSA-N 418.662 5.763 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 257349995 TZMNZSROTXXMLX-DYVWBSSHSA-N 400.691 7.635 0 50 HKAA CC(C)(C)c1ccc(-n2nc(CCc3ccccc3)nc2Cc2cscn2)cc1 1875349237 RIDHQRQFDMOJSC-UHFFFAOYSA-N 402.567 5.397 0 50 HKAA O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1cccs1 719538 RRBPJXQVQITUAI-UHFFFAOYSA-N 414.438 6.019 0 50 HKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2ccc(F)cc2)s1 726173 KVNVEPVKMMWBPA-XBXARRHUSA-N 407.297 5.832 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2C)cc1 998437 USKCRECOYYTOME-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1ccc(Cl)c(C(F)(F)F)c1 998620 WWIJOIUMYRYFHZ-UHFFFAOYSA-N 402.850 5.699 0 50 HKAA Cc1nc2sc(C(=O)Nc3cc(Cl)ccc3Cl)c(N)c2c(C)c1Cl 1429303 MRGPHWMQLDBMIQ-UHFFFAOYSA-N 400.718 5.708 0 50 HKAA O=C(COc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O)OCc1ccccc1 1978324 IULDRTRMQJFCDY-UHFFFAOYSA-N 420.848 5.236 0 50 HKAA Cc1ccc(-c2csc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)n2)c(C)c1 2496679 PXXKEYBDFYMRKL-UHFFFAOYSA-N 402.302 6.507 0 50 HKAA Cc1ccc(-c2nc(NC(=O)c3csc(C)c3-c3ccccc3)sc2C)cc1C 2737932 OIJZTOORSMCXTB-UHFFFAOYSA-N 418.587 7.025 0 50 HKAA Cc1ccccc1Cn1nnc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)n1 3626847 AVWZSRAIAFOSJA-UHFFFAOYSA-N 424.426 5.295 0 50 HKAA Fc1ccc(N2C[C@@H](c3ccc(Cl)cc3Cl)C(c3cccs3)=N2)c(F)c1 4010720 YJQJPOBEKGBNPN-AWEZNQCLSA-N 409.288 6.341 0 50 HKAA NC(=S)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1 4256404 NKXGLIKNWMXKHX-FFTGWUTASA-N 416.377 5.833 0 50 HKAA COc1ccccc1C(=O)Nc1c(C(=O)c2ccccc2)sc2nc(C)cc(C)c12 4709460 VMWUUZIXAQXMDL-UHFFFAOYSA-N 416.502 5.405 0 50 HKAA COc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)cc1 5073995 VUBGLHKLGDRGCX-JOCHJYFZSA-N 414.402 6.209 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)/C=C/c1cccc2ccccc12 6526544 ZWDQXHYJAFJJJJ-CCEZHUSRSA-N 415.924 6.007 0 50 HKAA COC(=O)c1c(NC(=S)Nc2ccc(C)cc2O)sc(C)c1-c1ccccc1 17089298 WVZLWLBMXLIAKO-UHFFFAOYSA-N 412.536 5.333 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)cc1 20604358 MNDANWVNSAMELQ-UHFFFAOYSA-N 409.411 5.992 0 50 HKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)c1C 20604846 GKVLFNFGSARQMT-UHFFFAOYSA-N 403.383 5.079 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12 20615313 WVZGHUSZLFCSFK-UHFFFAOYSA-N 401.819 6.185 0 50 HKAA CC[C@@H](C(=O)Nc1ccccc1Cl)n1ccc(C(=O)Nc2ccccc2Cl)n1 20617419 JCDLNHLEJGEPCP-SFHVURJKSA-N 417.296 5.032 0 50 HKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccccn1)C2 64103073 UYZGHZBYAARSCZ-UHFFFAOYSA-N 402.519 5.367 0 50 HKAA COc1ccccc1C(=O)Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@@H]21 101637034 DKJZTZCRPBGKCN-HNBVOPMISA-N 402.538 5.549 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257348802 IZBSXDTURZCMRK-GWCNLMSCSA-N 404.591 5.529 0 50 HKAA COc1ccc(C2=CSc3nc(-c4cccc(C)c4)c(Br)n3N2)cc1 632939 KVPNBSNKXIGVKP-UHFFFAOYSA-N 414.328 5.277 0 50 HKAA Cc1cccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)n1 1006723 POCIHZAEIJOCTL-NRFANRHFSA-N 413.506 5.037 0 50 HKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)COc4ccccc4C)c3)oc2cc1C 1209808 NNRGTVPHWPGSLB-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA COc1cc(C(=O)Nc2nc3ccccc3s2)ccc1OCc1ccc(Cl)cc1 1413785 XDMHYOMSWLBUNT-UHFFFAOYSA-N 424.909 5.790 0 50 HKAA O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2)N1c1ccc(Br)cc1 2187920 LQZGBBOJQMRFAN-LJQANCHMSA-N 413.702 5.874 0 50 HKAA O=S(=O)(Nc1ccc(Br)c(Cl)c1)c1cc(Cl)ccc1Cl 2857056 CHFVOYKZTSYSLO-UHFFFAOYSA-N 415.523 5.210 0 50 HKAA O=C(c1ccc(I)cc1)N(C1CCCCC1)C1CCCCC1 2961530 FKRAEZXGWAUWFI-UHFFFAOYSA-N 411.327 5.399 0 50 HKAA CCCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 4651302 WDNOCZOYPOUHAT-UHFFFAOYSA-N 415.599 5.739 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4cccc(C)c4C)c3)oc2c1 8590640 ZHRYYAZAIQAHKF-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1c([C@@H](C)NCc2c[nH]nc2-c2ccc(Cl)cc2)cnn1-c1cccc(F)c1 11819698 OGTMJULSRKGKGA-CQSZACIVSA-N 409.896 5.214 0 50 HKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(C(=O)N2CCCCC2)CC1 12387177 XOLZPWPNLAYPDA-UHFFFAOYSA-N 417.553 5.028 0 50 HKAA COc1cccc2ccc(CN3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)nc12 12707660 AKHRNEWYLZPSMF-GOSISDBHSA-N 421.516 5.013 0 50 HKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccc(Cl)cc1Cl 17089478 RZCULIOYWJHJBD-VXGBXAGGSA-N 413.326 5.255 0 50 HKAA CC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc4ccccc4c3)cc12 19800369 OWRBJGIAUXRXCJ-UHFFFAOYSA-N 424.887 6.242 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)COc4ccc(Cl)cc4C)ccc3O)nc2c1 19925493 MMDFUTINNKMUEI-UHFFFAOYSA-N 422.868 5.488 0 50 HKAA O=C(/C=C/c1ccc(N2CCCC2=O)cc1)Nc1c(Cl)cc(Cl)cc1Cl 170619863 WIMZLXXAFMHZMU-VMPITWQZSA-N 409.700 5.426 0 50 HKAA CC(C)[C@H](CC(=O)NCC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)c1ccco1 248230360 ABWOYWSDRKZXNC-VABKMULXSA-N 411.586 5.905 0 50 HKAA biogenic Cc1ccccc1S(=O)(=O)Nc1c(O)nc2cc(Cl)ccc2c1-c1ccccc1 408525566 BSMUFUMYMUDNLK-UHFFFAOYSA-N 424.909 5.370 0 50 HKAA CC(C)[C@H]1CCc2sc(C(=O)N3CCCC[C@H]3c3nc4ccccc4[nH]3)cc2C1 1875318581 URWHNRCTKUCNHT-JXFKEZNVSA-N 407.583 5.753 0 50 HKAA O=C(NCCC(c1ccccc1)c1ccccc1)Nc1cc(F)c(F)cc1Cl 1197148 YKUIIXNZSIPXQQ-UHFFFAOYSA-N 400.856 5.962 0 50 HKAA Cc1ccc(Cl)cc1N[P@](C)(=O)O[C@H](c1ccc(Cl)cc1)C(F)(F)F 1231935 ZUBADKOBJXNABZ-SGANQWHYSA-N 412.175 6.857 0 50 HKAA CSc1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 2744063 YAWFKIOHBOLPDY-UHFFFAOYSA-N 410.951 6.591 0 50 HKAA CCCOC(=O)c1c(NC(=O)COc2cc(C)cc(C)c2)sc2c1CC[C@H](C)C2 2745415 PVMZSTAOHAUHCS-AWEZNQCLSA-N 415.555 5.074 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cnccn2)sc(C)c1-c1ccc(C(C)C)cc1 2762864 NXRNXPSJGSAEPP-UHFFFAOYSA-N 409.511 5.066 0 50 HKAA COc1ccc(C(=O)CC(=C=Cc2ccccc2)CC(=O)c2ccc(OC)cc2)cc1 3185603 SCFMIIKJGDEGRK-UHFFFAOYSA-N 412.485 5.788 0 50 HKAA CC(=O)Oc1cc(-c2nc3ccccc3s2)cc(-c2nc3ccccc3s2)c1 4813744 QQHSOSBKVJRCTG-UHFFFAOYSA-N 402.500 6.165 0 50 HKAA Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911204 DYRJBNAMWAPRAD-GOSISDBHSA-N 407.554 6.023 0 50 HKAA CC(C)(C)[C@H]1CCc2c(C(=O)NCc3csc(-c4ccccc4)n3)csc2C1 6563419 SEKGDSBVTASQKT-INIZCTEOSA-N 410.608 5.953 0 50 HKAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2ccsc2)cc1)C1CC1 11981798 QYWUZBYDFPHROU-UHFFFAOYSA-N 414.530 5.680 0 50 HKAA CN(C[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(=O)Nc1ccc(F)cc1F 14973786 NDPZYTASIISHLO-QGZVFWFLSA-N 421.919 5.037 0 50 HKAA COC(=O)c1ccc(Cl)c(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)c1 18145284 VWJPXUHZNKBLOL-PHBHNISSSA-N 423.940 5.603 0 50 HKAA Fc1ccc(F)c(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c1F 20201169 JTPUTTWCZHQVAR-LBPRGKRZSA-N 407.386 5.152 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)C2CCCC2)CC1 77381119 XLXBBVPCVXIBMH-UHFFFAOYSA-N 410.945 5.374 0 50 HKAA FC(F)(F)[C@@H]1CCCN(Cc2ccc(CN3CCC[C@@H](C(F)(F)F)C3)cc2)C1 229703424 JFVWSYMWJMWJKR-QZTJIDSGSA-N 408.430 5.235 0 50 HKAA COc1cccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248089335 LWPFKCPDXILEFX-VWNXMTODSA-N 404.897 5.899 0 50 HKAA CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]32)C1 254874629 JUPFWUQPXGJVAK-RSWQNFHXSA-N 404.591 5.340 0 50 HKAA Cc1cc(=NC(=O)N[C@@H](C)c2ccc(Cl)c3ccccc23)[nH]n1Cc1ccccc1 1875337278 VOSFFVQVXJDNLK-KRWDZBQOSA-N 418.928 5.351 0 50 HKAA COc1ccc(-c2cc(C)ccc2-c2ccc(-c3nccn3C[C@@H](C)OC)o2)cc1F 2356146389 DDNISPWUMFHICR-QGZVFWFLSA-N 420.484 5.968 0 50 HKAA O=C(Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3)c1cccs1 1103123 XXRTXVNVZUBUKJ-UHFFFAOYSA-N 423.588 6.035 0 50 HKAA CCOc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc(OCC)c1OCC 1116578 HBKVCRLTLIDUHY-UHFFFAOYSA-N 420.918 5.398 0 50 HKAA CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O 1179943 IPXFERVSHLJMAH-YVLHZVERSA-N 421.877 5.123 0 50 HKAA Cc1cc(C)cc(NC(=O)CSc2nnc(SCc3ccccc3)s2)c1 1474806 DZXCIOCOMNEIJG-UHFFFAOYSA-N 401.582 5.178 0 50 HKAA Cc1c(Cc2ccccc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 2202359 USFIKZYDLXQZOK-UHFFFAOYSA-N 400.861 6.759 0 50 HKAA COc1ccc([C@H]2[C@@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 2727141 OWARUCZVWUVZCG-XZOQPEGZSA-N 423.896 5.201 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1 3998028 UIHBMDPNDKTSNP-QHCPKHFHSA-N 415.949 6.819 0 50 HKAA Cc1c(NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2s1 5046812 NOKQYQZZZIPLND-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA COc1ccccc1-c1nc(CN2CCC(Sc3ccccc3C)CC2)c(C)o1 11718788 DQBGOXZJPYOQFG-UHFFFAOYSA-N 408.567 5.724 0 50 HKAA O=C(c1ccccn1)N(Cc1ccc(OCCc2ccccc2F)cc1)C1CCCC1 12158092 OXONAVHPQFBHSI-UHFFFAOYSA-N 418.512 5.427 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616637 LPKSRJYHUJUBOA-KNQAVFIVSA-N 410.926 6.043 0 50 HKAA N=C1NC(=O)/C(=C/c2ccc(OCc3c(Cl)cccc3Cl)c(Cl)c2)S1 16247081 YWWMIBCRISXLPC-CHHVJCJISA-N 413.713 5.364 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1 18061963 CVXHCPWUKBGHEZ-BETUJISGSA-N 400.931 5.175 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19811920 ZOLQUIREJYEJQN-UHFFFAOYSA-N 406.913 5.159 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 19912371 NHNZGYINCDQNTE-FYYLOGMGSA-N 421.338 6.272 0 50 HKAA O=C(CC[C@H]1CCCN(C/C(Cl)=C/c2ccccc2)C1)Nc1ccccc1F 55060815 HPCXJOYWXBVNGV-GCFJHJGGSA-N 400.925 5.536 0 50 HKAA CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1 68243575 QKKIWEILHCXECO-UHFFFAOYSA-N 421.548 5.126 0 50 HKAA in-vitro CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@@H]2[C@@H]([Si](C)(C)C)[C@@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 257359252 ZHHBPUOSQLCJTN-IJNBFOKHSA-N 405.614 5.123 0 50 HKAA O=C1C[C@H](c2ccc3ncccc3c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415498 LXKNWTLTHFVBHB-OAQYLSRUSA-N 421.475 5.851 0 50 HKAA C/C=C(/CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 1501007359 OSELKOCHBMDKEJ-CPHMULQFSA-N 412.702 7.945 0 50 HKAA Cc1ccc([C@H](Cc2ccccc2)NC(=O)N[C@H](C)c2nc3ccccc3[nH]2)cc1C 1875353075 VYMXSMCBMBTIAL-DVECYGJZSA-N 412.537 5.524 0 50 HKAA O=C(c1cc(-c2ccc(Cl)cc2)[nH]n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822924 WYNQXBIFIFDFBW-UHFFFAOYSA-N 416.308 5.067 0 50 HKAA Cc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3C)CC2=O)c(C)c1 1123342 RFJBOXILXRCHQF-QFIPXVFZSA-N 409.533 5.530 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Oc3ccc(F)cc3)c(C(F)(F)F)c2)cc1 1153301 DXFJMWVXHVMSGW-UHFFFAOYSA-N 405.347 5.898 0 50 HKAA CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1 1192148 UJWNNYWOXDDYOR-UHFFFAOYSA-N 408.523 5.037 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 1212575 METYLTBDQPOQKY-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA O=[N+]([O-])C(=C(Sc1ccccc1)Sc1ccccc1)C(Cl)=C(Cl)Cl 1640445 KDLDVVOYKRVOOK-UHFFFAOYSA-N 418.754 6.902 0 50 HKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1 2079489 HTBCXGDWKRFYCE-LJQANCHMSA-N 409.485 5.947 0 50 HKAA Cc1c(NC(=S)NC(=O)c2ccc(F)cc2)cccc1-c1nc2ccccc2s1 2122053 UQPVNTSRYHRNQU-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA COc1ccc(Nc2nc(Cl)nc(N(c3ccccc3)c3ccccc3)n2)cc1 2464388 JNRNTPZAIPKPIC-UHFFFAOYSA-N 403.873 5.747 0 50 HKAA biogenic CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)C1(C)C 4697953 LIVSHQOLAAGFHM-VPCLMVEESA-N 420.597 6.018 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Cl)ccc3n2)s1 6284315 VJVVPDWGHPVZDI-UHFFFAOYSA-N 407.926 5.504 0 50 HKAA COc1cccc(OC[C@@H]2CCCN(Cc3nc(-c4cccc(F)c4)oc3C)C2)c1 11707638 LCYXAZKLEPJFOR-GOSISDBHSA-N 410.489 5.089 0 50 HKAA Cc1cc(CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)on1 12571379 ZFISJOBXBPYUCS-UHFFFAOYSA-N 412.493 5.273 0 50 HKAA CCN(Cc1cccc2cnccc12)C[C@H]1CCCN(CCc2cccc(F)c2)C1 12714459 HFQBUXBMUSGDIK-JOCHJYFZSA-N 405.561 5.151 0 50 HKAA CSc1cccc(NC(=O)N2CCN(Cc3c(Cl)cccc3Cl)CC2)c1 13320032 KGQAQBOULMXLMS-UHFFFAOYSA-N 410.370 5.065 0 50 HKAA COC[C@H](C)Oc1ccc(CN(C(=O)c2cccc3ccccc23)C2CCCC2)cc1 14968196 HVCLSHZLINWMLG-FQEVSTJZSA-N 417.549 5.839 0 50 HKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)c1 20615416 MJGIATOKTFZILI-UHFFFAOYSA-N 409.411 5.992 0 50 HKAA Ic1nn([C@H]2CCCCO2)c2cc(-c3ccccc3)ccc12 75629431 NPXOBJVNNRTPEE-QGZVFWFLSA-N 404.251 5.007 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 95876455 GMBQZIIUCVWOCD-CRVMXPCUSA-N 416.646 5.794 0 50 HKAA Cc1ccc(NC(=O)OC[C@H]2C[C@H]3C=C[C@H]2C3)cc1NC(=O)OC[C@H]1C[C@H]2C=C[C@H]1C2 105313153 JGRJEHXNIXINLI-HQZQWKOLSA-N 422.525 5.516 0 50 HKAA CC(C)[C@@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1 223212872 ZRTOXFSADKSCGQ-XMMPIXPASA-N 421.504 5.300 0 50 HKAA CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H](OC(C)=O)CC[C@@H]32)C1(C)C 257347701 QWEPZKQWNVXKDO-UWKHZERDSA-N 402.575 5.449 0 50 HKAA O=C(Nc1ccccc1Br)c1cc2cc(Cl)cc(Cl)c2oc1=O 845996 MARREQFRMJMUAO-UHFFFAOYSA-N 413.054 5.115 0 50 HKAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccccc1 891900 QWZOKZPKGIRAOB-GOTSBHOMSA-N 418.543 5.101 0 50 HKAA Cc1ccc(-c2noc(CN(C(=O)COc3cccc4ccccc34)C(C)C)n2)cc1 1123942 RRJWTERCASWSLI-UHFFFAOYSA-N 415.493 5.014 0 50 HKAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 1126230 LOFRWGAVEIQDEX-OAHLLOKOSA-N 419.186 5.024 0 50 HKAA COc1ccc2nc(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)[nH]c2c1 1143240 OMSGZRYESZNADP-UHFFFAOYSA-N 405.479 5.095 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1ccc2oc(-c3ccccc3)nc2c1 1216400 SRXLXVNHUGSWED-UHFFFAOYSA-N 423.266 5.275 0 50 HKAA O=c1oc2cc(OC/C=C/c3ccccc3)ccc2cc1-c1ccc2ccccc2n1 1789541 CKJOARUFWSRKRU-RMKNXTFCSA-N 405.453 6.100 0 50 HKAA Cc1ccccc1[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 2585864 WLJJHZZZEHMKOE-QHCPKHFHSA-N 401.462 5.050 0 50 HKAA in-vitro O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1-c1ccccc1 2882663 AUMIMMYCMJFLJV-UHFFFAOYSA-N 416.702 5.787 0 50 HKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(OC)cc2)cc1 6048162 GWLICBRYZOINPN-ILBGXUMGSA-N 400.478 5.336 0 50 HKAA c1ccc2sc(SCc3nc4c5c6c(sc5ncn4n3)CCCCC6)nc2c1 8400587 APYSLZCPLORORU-UHFFFAOYSA-N 423.592 5.510 0 50 HKAA COc1ccccc1OC1CCN(Cc2nc(-c3cccc(Cl)c3)oc2C)CC1 12093432 JBCOFFDYHIPDQI-UHFFFAOYSA-N 412.917 5.355 0 50 HKAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cc(F)ccc2F)cn1 15064813 DEQNDSQAMDMTTN-JOCHJYFZSA-N 422.504 5.106 0 50 HKAA Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccc(Cl)cc1Cl 17089477 RZCULIOYWJHJBD-RYUDHWBXSA-N 413.326 5.255 0 50 HKAA c1ccc(COc2cccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)c2)cc1 22860940 VGVHPQNRDXFRDX-SVBPBHIXSA-N 404.598 5.495 0 50 HKAA CCOc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 100557904 PTLBVQKAPUXOIW-HHHXNRCGSA-N 419.480 6.527 0 50 HKAA CC(C)[C@H]1COC(C(Cc2ccccc2)(Cc2ccccc2)C2=N[C@@H](C(C)C)CO2)=N1 139666176 QGUCYRUCOLTXBV-DNQXCXABSA-N 418.581 5.365 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)ccc21 243956722 CCPMAALZHMJSHK-VSGBNLITSA-N 415.625 6.043 0 50 HKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 328598742 OHILAHWYVCOWBJ-NRFANRHFSA-N 410.926 5.188 0 50 HKAA CN(C)Cc1ccc([C@@H]2CCCCN2Cc2cc(CN3CCCCC3)cs2)cc1 1506405710 GSIKJJPOOZWHPV-VWLOTQADSA-N 411.659 5.523 0 50 HKAA COCCCN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 1875343256 GTPFFFQDINOIMC-NEIRPFHNSA-N 401.635 5.673 0 50 HKAA Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccco2)cc1 1057984 HOCKCLBUHUKGDV-UHFFFAOYSA-N 409.898 5.464 0 50 HKAA O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1cc2ccccc2o1 1079567 VZEAAMXDDLCMEX-UHFFFAOYSA-N 413.930 5.203 0 50 HKAA CCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 1157588 WISQRQYMQUGESN-UHFFFAOYSA-N 414.509 5.503 0 50 HKAA O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21 1808041 ZLTSLBWRHUNGOQ-OAQYLSRUSA-N 414.936 6.147 0 50 HKAA O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1839708 YRYDCVODOZFZHK-UHFFFAOYSA-N 422.480 5.972 0 50 HKAA O=C(OCc1nnc(-c2ccccc2)o1)c1cc(-c2cccs2)nc2ccccc12 2643408 ISALDFXVKMBORL-UHFFFAOYSA-N 413.458 5.370 0 50 HKAA O=C(Nc1ccc(F)c(F)c1F)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2789446 RDEXMOSZUNSBLN-UHFFFAOYSA-N 422.362 5.300 0 50 HKAA Cc1ccccc1CN1C(=O)[C@@](O)(c2c(C)[nH]c3ccccc23)c2cc(Cl)ccc21 2841139 DAJNXNYVHCJMNH-VWLOTQADSA-N 416.908 5.221 0 50 HKAA Cc1ccc([C@@H]2C(=O)C[C@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1Cl 2846314 PBGQTXSHIJVDRF-ZJSXRUAMSA-N 413.904 5.977 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)NCc3ccccc3F)cc(-c3ccccn3)nc12 2867518 IPROTPVVEOVJMI-UHFFFAOYSA-N 405.860 5.328 0 50 HKAA COc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1OC 4275511 NJLDHIWSHFQSEO-UHFFFAOYSA-N 410.517 6.463 0 50 HKAA Cc1cc(C)c(C2=NN(c3ccccc3F)[C@H](c3ccc(C(C)(C)C)cc3)C2)c(=O)[nH]1 4625720 SDLYPLRXMNEZSC-QHCPKHFHSA-N 417.528 5.784 0 50 HKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2cccc(F)c2)n1 4745184 HWNYWWPZUIXECE-UHFFFAOYSA-N 402.260 5.622 0 50 HKAA Brc1ccc(N2N=C(/C=C/c3ccccc3)C[C@H]2c2ccccc2)cc1 4948524 IZSSHLVVIGJLQS-UDFXALJUSA-N 403.323 6.470 0 50 HKAA Cc1ccc(C)c(NCN2C(=O)S/C(=C/c3cccc(Br)c3)C2=O)c1 6431149 FLSGWAKDRPGHJD-LICLKQGHSA-N 417.328 5.172 0 50 HKAA COC(=O)c1c(NC(=S)N2[C@H](C)CCC[C@H]2C)sc(C)c1-c1ccccc1 6824928 LXGSZWUAOGTOOR-ZIAGYGMSSA-N 402.585 5.470 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](C1CCCCC1)O2 17265345 VPCLSNRAGIGHQA-XLIONFOSSA-N 417.372 5.961 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C2CCCCC2)cc1 19924576 BYWCZOFGWADRKP-UNMCSNQZSA-N 419.327 6.582 0 50 HKAA Cc1csc([C@H](C)N(C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)n1 20109586 LKXOICXKSLYJDH-KRWDZBQOSA-N 404.539 5.208 0 50 HKAA COc1cc(OC)cc([C@H]2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)c1 225497148 JXJYRVGNASLZII-HSZRJFAPSA-N 417.534 5.252 0 50 HKAA CCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@]21C 257348589 HEBSTICEHROLMY-LPSKPXORSA-N 416.602 5.373 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)c2ccccc2)cc1 670693 KLGUYNPWZPNSKI-UHFFFAOYSA-N 400.261 5.242 0 50 HKAA CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)cc1 2081703 ZIGSTPAOHVXNSW-UHFFFAOYSA-N 415.562 6.370 0 50 HKAA Clc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccncc2)cc1 2210709 DNCKPJUYXZZDLL-QPJJXVBHSA-N 404.926 5.788 0 50 HKAA CCc1ccc(CCC(=O)Nc2ncc(Cc3ccc(Br)cc3)s2)o1 2706937 LHCPUEWCYLQFQA-UHFFFAOYSA-N 419.344 5.223 0 50 HKAA CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2Cl)c1C(=O)OC(C)C 2734358 SNIFVGHZRZNTJE-UHFFFAOYSA-N 400.327 5.743 0 50 HKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1nnc(CCc2ccccc2)s1 2848569 ZNLLHFPDDQSDJH-UHFFFAOYSA-N 413.546 5.484 0 50 HKAA CCOP(=O)(OCC)[C@H](Nc1ccccc1)c1cc(Cl)cc(Cl)c1OC 2870171 OTBPPCGIEJYNGJ-SFHVURJKSA-N 418.257 6.379 0 50 HKAA CCc1ccc(CCC(=O)Nc2cccc(NC(=O)CCc3ccc(CC)o3)c2)o1 4810347 FOSQFBKRCUXZOK-UHFFFAOYSA-N 408.498 5.140 0 50 HKAA O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccccc1 5007517 WOLVSGHYOZEMDB-UHFFFAOYSA-N 406.894 6.059 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cccc(C)c3C)C2)n1 11881331 LKLXBMMWPSSQDE-HXUWFJFHSA-N 403.501 5.228 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@@H]1c1cccnc1 12319077 SGUPMUHBJDUVCR-HXUWFJFHSA-N 401.432 5.791 0 50 HKAA CCc1cccc(NC(=O)C[C@H]2Sc3ccc(C(F)(F)F)cc3NC2=O)c1CC 25560672 KSFUJBAZENRNJD-GOSISDBHSA-N 422.472 5.272 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@H]1c1c(-c2ccc(Br)cc2)[nH]c2ccccc12 334163115 LVPZAHQVWVNTRN-LIRRHRJNSA-N 411.343 6.059 0 50 HKAA Cn1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)c(-c2ccc(Cl)cc2)n1 2325870266 PUZGSUYWMUYCFC-GXDHUFHOSA-N 409.898 5.366 0 50 HKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@@H](C)C2 997828 ZPCFDVHUTYYFTE-CYBMUJFWSA-N 424.522 5.265 0 50 HKAA CCc1ccc(OCc2ccc(C(=O)Nc3nc(-c4ccccc4)cs3)o2)cc1 1083388 RUSSCPZMUSAYML-UHFFFAOYSA-N 404.491 5.797 0 50 HKAA COc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)cc(Br)c1OC 1230730 QGJHPJWWBXYYRY-UHFFFAOYSA-N 405.075 5.025 0 50 HKAA 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@]12C 1729354 YIKKMWSQVKJCOP-ONDVZXOSSA-N 400.647 6.568 0 50 HKAA COc1ccccc1-c1coc2cc(OC(=O)c3c(C)cc(C)cc3C)ccc2c1=O 1780167 KIWJVDAGPPBUFX-UHFFFAOYSA-N 414.457 5.613 0 50 HKAA COc1cc(/C=C/C(=O)Nc2cccc3ccccc23)ccc1OCc1ccccc1 1910186 KTOMOEURSMKMRR-BMRADRMJSA-N 409.485 6.079 0 50 HKAA O=C(Nc1cccc2ccccc12)OCCOc1ccc(Cl)cc1Br 2893397 UIMGWQQOVKGYJB-UHFFFAOYSA-N 420.690 5.883 0 50 HKAA FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1 3809445 FCDRFVCGMLUYPG-ROUUACIJSA-N 403.366 5.734 0 50 HKAA biogenic,in-vivo CCCCOc1cccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)c1 5072980 GCCRXQSPGKMNPV-UHFFFAOYSA-N 402.450 5.632 0 50 HKAA COc1ccccc1[C@@H]1CCCN1C(=O)c1csc2nc(-c3cccc(F)c3)cn12 12301048 WEHYRECWJYVGOA-IBGZPJMESA-N 421.497 5.188 0 50 HKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1cccc(Br)c1 15024243 BWNAZAWQUGLOEV-XERREHJYSA-N 403.316 5.612 0 50 HKAA O=C(O)[C@@H]1CC=CC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 17082881 QVTFWVLBZLKRIL-QZTJIDSGSA-N 404.491 5.083 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 22064184 CVDLZITUJYNWGP-UHFFFAOYSA-N 411.332 5.804 0 50 HKAA COc1ccc([C@@H]2N=C(c3ccc(Cl)cc3)[C@H]3[C@@H](c4ccccc4)N23)cc1OC 25586358 NFGMDTLOCXECTL-XCBKLIHMSA-N 404.897 5.284 0 50 HKAA O=C(Nc1ccc(C23C[C@H]4C[C@@H](CC(c5ccccc5)(C4)C2)C3)cc1)c1cccs1 100484462 YZWSNRVLZSNSPQ-LNXYEHLSSA-N 413.586 6.790 0 50 HKAA Cc1cc(S(=O)(=O)Nc2ccc(Br)cc2C)c(Cl)cc1Cl 1875345917 MQBUTVHKZCKKIT-UHFFFAOYSA-N 409.132 5.174 0 50 HKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc1 1053981 BTISTYNZLQKFFT-UHFFFAOYSA-N 400.478 6.188 0 50 HKAA O=C(CCC(=O)c1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 1169196 PBLVZNPSYYKPCS-UHFFFAOYSA-N 400.194 5.070 0 50 HKAA Cc1cc(OC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc(C)c1Br 2167894 XCHWVHTZCIMIKD-UHFFFAOYSA-N 423.521 6.637 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1C 2578194 WGPOZYAAFSZUKR-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 4366793 NCAORIQGIQUYGN-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA CC1=CC[C@H](C[C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)C1(C)C 4575379 LMMQJRQJHFZWPB-SQHAQQRYSA-N 409.573 7.129 0 50 HKAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc2oc3ccccc3c2c1 5003330 LRGWTWDIWOIONW-UHFFFAOYSA-N 402.269 5.149 0 50 HKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 14880016 FWDQVBOCRQEFNL-VWNXMTODSA-N 422.638 5.500 0 50 HKAA Cc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1Cl 17089778 ZXUHAKSWYUHWMA-UHFFFAOYSA-N 414.358 5.744 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(C(=O)CCC4CCCC4)CC3)ccc21 19880234 AFHBZDBTPOXDJJ-UHFFFAOYSA-N 417.597 5.429 0 50 HKAA COc1cccc([C@@H](NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C2CCCCC2)c1 1875309920 UXDMVMIVOWYQTC-DEOSSOPVSA-N 416.521 5.306 0 50 HKAA CCc1ccc([C@H](O)CN(Cc2ccccc2)C(=O)c2cc3ccccc3n2C)cc1 2325853683 YWUMPLYAIVVYGC-AREMUKBSSA-N 412.533 5.117 0 50 HKAA Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br 603071 GXWKSXUPEFVUOO-UHFFFAOYSA-N 405.299 5.430 0 50 HKAA in-vitro C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCc1cccs1 646596 YQEHEBINPVSGOX-GFCCVEGCSA-N 423.485 5.021 0 50 HKAA CC[C@H](Oc1ccccc1)C(=O)Nc1cnn(Cc2c(Cl)cccc2Cl)c1 1002238 ZAVDYIDKWMWZPF-IBGZPJMESA-N 404.297 5.034 0 50 HKAA Cc1cccc(-n2c(SCC(=O)c3ccc(F)cc3)nnc2-c2ccncc2)c1C 1115548 YKUYFKQYTXYQAT-UHFFFAOYSA-N 418.497 5.060 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1C 1158741 OZYBTFLNOHVJTJ-UHFFFAOYSA-N 421.294 6.126 0 50 HKAA Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2-c2ccc(Cl)cc2)cc1 1804078 FVQRFVHGSUSHPM-UHFFFAOYSA-N 405.954 6.497 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(F)c(F)cc1Cl 2795071 HTSXUVJUBVUZAS-UHFFFAOYSA-N 410.251 5.386 0 50 HKAA C[C@@]12C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]1C2(c1ccccc1)c1ccccc1 2813239 OXXHSRIFRQTWCT-REWPJTCUSA-N 422.311 5.489 0 50 HKAA O=C(Oc1ccccc1Cn1c2ccccc2c2cc(Cl)ccc21)c1ccccc1 2875128 WPBSAOHZCFCILW-UHFFFAOYSA-N 411.888 6.715 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)(F)F 2876641 MKIGZLGMTNUJLI-DLBZAZTESA-N 420.822 5.449 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1C 2934036 UVZPKMZYWCTTHS-UHFFFAOYSA-N 422.484 6.526 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccccc2)cc1 25583576 ZDSMBFCZENIMEJ-IFMALSPDSA-N 413.279 6.375 0 50 HKAA CCOc1ccc(C2=NN3[C@H](c4ccccc4OCC)Oc4ccccc4[C@H]3C2)cc1 248378223 IWZMOHJGSVNWQJ-BVAGGSTKSA-N 414.505 5.726 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305980 OPPXQFKSSTYHGE-KRWDZBQOSA-N 417.258 6.771 0 50 HKAA COc1cccc(C[C@@H](NS(=O)(=O)CC2CCC(C)(C)CC2)c2ccccc2)c1 1875343819 VSWDAYJHWSMKMX-HSZRJFAPSA-N 415.599 5.115 0 50 HKAA C[C@@H](OC(=O)Cc1cc2c(ccc3ccccc32)o1)c1nc(-c2cccc(F)c2)no1 2325851626 FHQYBGZJRRNADR-CQSZACIVSA-N 416.408 5.622 0 50 HKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1c1ccc(F)cc1 1077568 WRIXRUWGDVELNI-FQEVSTJZSA-N 405.812 5.335 0 50 HKAA O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1143527 ITNHJDLVNJLHTP-UHFFFAOYSA-N 401.293 6.106 0 50 HKAA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N3CCC(C)CC3)n2)cc1OC 1188861 CNGDWNKYXGSRLH-UHFFFAOYSA-N 403.526 5.373 0 50 HKAA O=C(O)C[C@H](CCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2385956 FYJRCXFXXJMPFO-IBGZPJMESA-N 415.489 5.001 0 50 HKAA CCCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 2590316 YZTDXDJBDAKWTD-UHFFFAOYSA-N 406.873 5.115 0 50 HKAA CCOc1ccc(OCc2cccc(C(=O)OC3CCC(C(C)(C)C)CC3)c2)cc1 2750793 QKYIVHMSKDFRSJ-UHFFFAOYSA-N 410.554 6.426 0 50 HKAA O=C1S/C(=C\c2ccccc2OCc2ccccc2F)C(=O)N1Cc1ccccc1 2828334 FMUJFUDTJMISRU-HMAPJEAMSA-N 419.477 5.641 0 50 HKAA Cc1cc(C)c(NC(=O)[C@@H](C)SCC(=O)Nc2ccc3ccccc3c2)c(C)c1 2873389 DIZDVFAYWXWTHT-GOSISDBHSA-N 406.551 5.464 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccc(C)o2)Nc2ccccc2-3)cc1 2977716 JAILTBAHFZDJCF-OAQYLSRUSA-N 416.506 5.544 0 50 HKAA Cc1cc(C)cc(OCCOc2cccc(/C=C3\N=C(c4ccccc4)OC3=O)c2)c1 4803476 DLMBNQHYHDOHCS-ULJHMMPZSA-N 413.473 5.106 0 50 HKAA COc1ccccc1Nc1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1 4911860 KVAMKHNDBJGBRB-UHFFFAOYSA-N 409.489 5.186 0 50 HKAA CCCCCOC(=O)CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 5502892 FWUZABDNRHPTAG-UHFFFAOYSA-N 410.577 6.779 0 50 HKAA 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 6036327 BQMSKLCEWBSPPY-IKVTXIKFSA-N 418.662 5.474 0 50 HKAA endogenous,in-man CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C)CCCC[C@@H]3C[C@@H](O)[C@@]12O 6615916 OXXQSPWNBIFGEP-DQWDWBGKSA-N 404.679 6.584 0 50 HKAA O=C(CCC1CCN(Cc2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1 14981065 CZXOBYBORJPQOS-UHFFFAOYSA-N 422.466 5.153 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccc(O)c1)CC2 22023246 PDGYCJFWVCZYMI-DEOSSOPVSA-N 409.913 5.211 0 50 HKAA CCCCC/C=C\C/C=C/C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O 139947151 YUNYSWCRLRYOPO-MLFLMRJSSA-N 411.608 5.136 0 50 HKAA CCOc1cccc2c1O[C@@H](c1cccc(F)c1)N1N=C(c3ccc(F)cc3)C[C@@H]21 169685672 RCKANDCEXXTAHE-URXFXBBRSA-N 406.432 5.606 0 50 HKAA CC[C@](C)(CC(=O)NCC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)c1ccccc1 247863441 HFPBLUHWOVFWSL-YRLRHBCXSA-N 421.625 6.240 0 50 HKAA Clc1ccc(Oc2cccc(CN3CCCC[C@@H]3c3cc4ccccc4[nH]3)c2)cc1 1875318105 MKNXWUONLPCWBF-AREMUKBSSA-N 416.952 7.341 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1 870534 CASCJSOAOZJMBR-UHFFFAOYSA-N 407.326 5.003 0 50 HKAA CSc1nnc2c(n1)O[C@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2 989911 KPEQSXVZCOTDBE-LJQANCHMSA-N 422.897 5.677 0 50 HKAA COc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1 1060638 KLLHNUFGZUMLFM-UHFFFAOYSA-N 415.518 5.483 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4COc5ccccc5O4)cc3)sc2c1 1108939 SBIBLACFXCVKBY-FQEVSTJZSA-N 402.475 5.050 0 50 HKAA COc1cc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc(OC)c1OC 1233944 GTOXQKBWQAEXKA-UHFFFAOYSA-N 420.490 5.241 0 50 HKAA CC(C)(C)c1ccc(O[P@@](C)(=O)Nc2ccc(SC(F)(F)F)cc2)cc1 2252263 ZKKQTYWJEMFAKG-RUZDIDTESA-N 403.406 6.910 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCOc1cccc(Br)c1 2893387 ATSXKQSQSHZELW-UHFFFAOYSA-N 405.075 5.383 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1OC 4247948 YGYAQDMROAIFPC-UHFFFAOYSA-N 416.502 5.747 0 50 HKAA CCCc1nc2cccnc2n1C1CCN(Cc2ccccc2C(F)(F)F)CC1 12051398 YDTXFFDLZXMZGH-UHFFFAOYSA-N 402.464 5.240 0 50 HKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccc(F)c1)C2 14998453 MFDFISKOFRXXQE-UHFFFAOYSA-N 420.509 5.506 0 50 HKAA COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1Cl 19800296 ALORVGAVZQXHPT-UHFFFAOYSA-N 406.913 5.159 0 50 HKAA CCOC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(C(C)C)cc3)nc21 20615692 IGJVIQRUNXKDMU-UHFFFAOYSA-N 405.420 5.112 0 50 HKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O 38838435 SZQWVTJZNYDCRV-QHCPKHFHSA-N 407.510 5.291 0 50 HKAA biogenic O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1 221552621 LEZVXIZCJXKBJY-UHFFFAOYSA-N 419.452 5.369 0 50 HKAA CC(C)C[C@H](C(=O)N1CCCCC[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 2325817803 XRDAODDWLMWKLZ-XZOQPEGZSA-N 418.408 7.267 0 50 HKAA O=C1CS[C@@H](c2cn(-c3ccccc3)nc2-c2ccccc2)N1Cc1ccccc1 628008 GCUBTZGPNOGQHX-VWLOTQADSA-N 411.530 5.314 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCC2 644132 XGLFKEUOEBAXKT-UHFFFAOYSA-N 420.962 5.526 0 50 HKAA Cc1ccc(SCC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1 692705 ZDEDSBBROFNMIR-UHFFFAOYSA-N 415.518 5.751 0 50 HKAA COc1ccc(-n2nc3cc(C)c(NC(=O)/C=C/c4ccccc4)cc3n2)cc1Cl 1094699 UUFSFHACINTMRJ-DHZHZOJOSA-N 418.884 5.043 0 50 HKAA CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2nccs2)cc1 1108604 SAJMPMKBHSKAKY-UHFFFAOYSA-N 418.522 5.283 0 50 HKAA O=C1N/C(=C/c2ccc(Sc3ccccc3)cc2)C(=O)N1c1cccc(Cl)c1 1131575 XSBKKEDZHGDPIF-DEDYPNTBSA-N 406.894 5.589 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Cl)c(Cl)c1 1138898 CNLWHCTYEJLVJF-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(NC(=O)c2ccccc2)cc1 1185380 UGOOTICDWKJBLY-NTUHNPAUSA-N 411.288 5.898 0 50 HKAA COCCn1c(SCCOc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 2837177 JLBKGXSJTMARPD-UHFFFAOYSA-N 424.353 5.069 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=O)CSc3ccc(Cl)cc3)ccc2o1 2998364 APFLKIXTBGBBRE-UHFFFAOYSA-N 408.910 6.187 0 50 HKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccc(Cl)cc1 4746104 LMIVFQXWQAZFRC-UHFFFAOYSA-N 403.261 5.240 0 50 HKAA COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCCC2 4901983 BBWBMGSOCYKWAQ-UHFFFAOYSA-N 419.546 5.574 0 50 HKAA S=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCCCCC1 4948871 QHRHGVSVEGMEAC-UHFFFAOYSA-N 400.591 5.729 0 50 HKAA biogenic COc1cccc(CNc2nc(C)c(-c3ccn(CCc4cccs4)n3)s2)c1 12278411 ZXZLXCULMDIPMN-UHFFFAOYSA-N 410.568 5.240 0 50 HKAA Cc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccoc3)CC2)c1 12283370 RCFXUONNUAJOMA-UHFFFAOYSA-N 424.504 5.127 0 50 HKAA Cc1cc(OCc2nnc(SC(=O)c3ccc(Cl)cc3)n2C)cc(C)c1Cl 17092914 SXQIYRZDYVRACT-UHFFFAOYSA-N 422.337 5.250 0 50 HKAA COc1cc(CNCCc2ccccc2)cc(Br)c1OC1CCCC1 20406702 UBWUXHOFFFJAQR-UHFFFAOYSA-N 404.348 5.111 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cc1C 20603934 JJQQBJDTWYXEDD-UHFFFAOYSA-N 411.883 6.663 0 50 HKAA CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(Br)cc1Cl 74938038 OWUPQDPIERQERF-UHFFFAOYSA-N 406.704 5.779 0 50 HKAA in-vitro CCC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 170614194 DILAZNSNBWLTKN-IBGZPJMESA-N 407.901 5.293 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245377402 KUEAZOQOMWJIED-GGAORHGYSA-N 408.860 5.730 0 50 HKAA CCN(CC)c1ccc2c(c1)OC(=O)[C@@H]1[C@H](c3ccccc3)[C@@H](/C=C/c3ccccc3)[C@@H]21 248263532 RKLFVJNLWODOCW-ZTOXTDIZSA-N 423.556 6.279 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(C)C[C@H](O)CCC4=C3CC[C@]12C 253497688 FELLPOABMUOGQB-YSFRWVEESA-N 402.663 6.504 0 50 HKAA COc1ccc(CN(CC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1 856819 RRHDZAPINIYECO-UKILVPOCSA-N 409.570 5.423 0 50 HKAA biogenic CCOC(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 1119343 YSUGLSOVUPKOQM-UHFFFAOYSA-N 403.718 5.632 0 50 HKAA O=C(Cc1cccs1)Nc1cccc2c(NC(=O)Cc3cccs3)cccc12 1120819 AQSMNLHYBDTOTL-UHFFFAOYSA-N 406.532 5.325 0 50 HKAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c(C)c1 2891031 BBGWPAINEOOXHE-UHFFFAOYSA-N 417.578 5.635 0 50 HKAA O=C(/C=C/c1ccco1)Nc1ccc(-c2ccc(NC(=O)/C=C/c3ccco3)cc2)cc1 2998888 JNXPXEPLHZZZQT-WXUKJITCSA-N 424.456 5.843 0 50 HKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1 4911323 VOTILOVDGRWLSS-NRFANRHFSA-N 401.506 5.464 0 50 HKAA CCCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 5310299 JKAIELNWUXQYIZ-UHFFFAOYSA-N 416.588 6.972 0 50 HKAA CC(C)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=N)S)cc1 8684151 VTMMVYNXENQRBB-SFHVURJKSA-N 402.361 5.588 0 50 HKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1 12196297 GIEKHCISIVMGER-YLJYHZDGSA-N 401.318 6.297 0 50 HKAA COC(=O)c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 19924507 RIQNQVULWAGZSW-FYYLOGMGSA-N 418.880 5.369 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c(C)c1C 20209722 WUBHRGQNPDGWKM-XMMPIXPASA-N 403.551 5.398 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccs2)c1OC 20449293 QKZDIYQOYMOWRP-QHCPKHFHSA-N 404.535 5.394 0 50 HKAA Clc1ccccc1-c1cncnc1[C@@H]1CCCN(Cc2c[nH]c3ccccc23)C1 23129438 LHYHGXHKFQVALX-QGZVFWFLSA-N 402.929 5.658 0 50 HKAA O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)COc2ccccc21 43761415 WGGOPSJGLGNDGN-XMHGGMMESA-N 412.876 5.851 0 50 HKAA Cc1sc(NC(=O)OCC2c3ccccc3-c3ccccc32)nc1-c1ccccc1 86036959 SCUAHDHRGREECJ-UHFFFAOYSA-N 412.514 6.480 0 50 HKAA CC1(C)CC[C@@H]2CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 169653464 QQKXTWZLGUEVGX-DICJWPJSSA-N 410.686 7.987 0 50 HKAA biogenic,in-vitro CCCN(C(=O)c1cc(Cl)c(OCC)c(OC)c1)[C@H]1CCCc2cccnc21 170598914 GOEKUFJEQDFPRX-SFHVURJKSA-N 402.922 5.072 0 50 HKAA CC(=O)N1N=C(c2ccsc2)C[C@H]1c1cn(-c2ccccc2)nc1-c1ccsc1 170618407 OZECWFPVTZFAIU-NRFANRHFSA-N 418.547 5.360 0 50 HKAA CC1=NN(c2ccccc2)C(=O)[C@]12Cc1cc(C(F)(F)F)ccc1N1CCCC[C@H]12 248020399 LVPNZRZEDKYINV-RBBKRZOGSA-N 413.443 5.030 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253598153 UKRMXWMCDFUMQY-IXCQLPFVSA-N 412.702 8.233 0 50 HKAA O=C1CC[C@H](c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)N1Cc1ccccc1 334162884 FWRFNFWHRJBVDB-AREMUKBSSA-N 416.524 6.852 0 50 HKAA Cc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@H](C4)[C@@H]2[C@@H](c2ccccc2)N3)cc1C 1875388012 JQWRPMXXUZANHG-LVPLEIMCSA-N 422.572 6.852 0 50 HKAA C[C@H](NC(=O)C1(c2ccc(Cl)cc2F)CC1)c1ccc(F)cc1OC(F)F 2325826418 AMLWUFOOWKTXIU-JTQLQIEISA-N 401.787 5.129 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3oc2=O)c1)c1ccc(Br)cc1 989428 GEAOUQSLRGCXOW-UHFFFAOYSA-N 420.262 5.475 0 50 HKAA Cc1ccc(NC(=O)c2sc3nc4c(c(-c5ccco5)c3c2N)CCCC4)cc1 1162297 NMYPUVVBZLJARE-UHFFFAOYSA-N 403.507 5.578 0 50 HKAA Cc1ccccc1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1833758 ARKJTTYIUWCNMO-UHFFFAOYSA-N 404.897 5.494 0 50 HKAA Cc1ccc(-c2nc3ccc(C)cc3c(C(=O)OCC(=O)c3ccccc3)c2C)cc1 2079325 RZOJBFFVNLSNSK-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CC[C@@H](OC(=O)c1cc(-c2ccc(C)cc2)nc2c(C)cccc12)C(=O)c1ccccc1 2578213 GJQQGEUJOZBGAW-RUZDIDTESA-N 423.512 6.337 0 50 HKAA CCCOc1ccc(Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)cc1 2953823 WAIPHYOXEZBHSO-UHFFFAOYSA-N 408.479 5.458 0 50 HKAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1cccc(I)c1 5090872 OCZLJUHSYOPHAH-UHFFFAOYSA-N 414.246 5.287 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(C(=O)c2ccccc2)CC1 11996705 LSZSPDQRMRWCAJ-UHFFFAOYSA-N 418.924 5.498 0 50 HKAA O=Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cc1 12454396 YDHPBZNTXGKTSK-JOCHJYFZSA-N 413.473 5.027 0 50 HKAA Cc1ccc(-c2nn(S(=O)(=O)c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C)cc1 20617861 UDYOLNKXWVOWER-UHFFFAOYSA-N 416.546 5.688 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccccc2)cc1 39944192 ZDSMBFCZENIMEJ-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1cccc(F)c1)C2 55308824 UHCGQHRWQSTACA-UHFFFAOYSA-N 414.480 5.444 0 50 HKAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3cnc(-c4ccccc4C)nc3)C2)cc1 55359439 GZDMWWMUWDXHTA-NRFANRHFSA-N 417.578 5.269 0 50 HKAA C[Si](C)(C1c2ccccc2Oc2ccccc21)C1c2ccccc2Oc2ccccc21 169817375 CIBQHMZUSJLHNN-UHFFFAOYSA-N 420.584 7.649 0 50 HKAA Brc1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc21 219839744 KMSXKCVWGSWZGB-UHFFFAOYSA-N 411.298 6.918 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)c(F)c4)Oc4ccccc4[C@H]3C2)cc1 245311963 RATZITOKULVYJM-GGAORHGYSA-N 408.860 5.730 0 50 HKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3[C@H]1[C@H]2[Si](C)(C)C 257359254 ZHHBPUOSQLCJTN-MGLRAIMRSA-N 405.614 5.123 0 50 HKAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Oc1cc(Cl)ccc1Cl 1875317637 GHZXNXGIKNOPTD-UHFFFAOYSA-N 403.327 5.457 0 50 HKAA O=C(Nc1ccccc1OC[C@H]1CCCCO1)C1(CC2CCCCC2)CCCCC1 1875336592 HVEYYVCVLDDQLD-JOCHJYFZSA-N 413.602 6.494 0 50 HKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccccc2Cl)C1 2325866191 CVPSSQDVLXXTCM-GMSYDKPHSA-N 403.353 5.732 0 50 HKAA Clc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)cc1 632207 UAVXBZLONFHMJJ-NHCUHLMSSA-N 418.909 5.206 0 50 HKAA COC(=O)c1sccc1NC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12 673450 LDQLWXHEJBCABV-UHFFFAOYSA-N 416.502 5.619 0 50 HKAA aggregator COc1ccccc1Oc1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 953443 GAYOPDGLAAFGSA-UHFFFAOYSA-N 407.850 5.081 0 50 HKAA CCCC(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 1049082 OQALXCPRBZIIEL-UHFFFAOYSA-N 420.896 5.562 0 50 HKAA CC(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1 1127397 OFRSAXITGDZNNB-UHFFFAOYSA-N 415.518 5.018 0 50 HKAA CCNC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CC[C@@H](C(C)(C)C)C2 1173532 MDOQOZVNIFCGQM-CYBMUJFWSA-N 402.535 5.040 0 50 HKAA O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(c1ccccc1)c1ccccc1 2063941 ZGUAXICERJBSNJ-UHFFFAOYSA-N 410.469 5.409 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 2084733 XLGPPSLHSRVJMH-OAHLLOKOSA-N 417.546 5.396 0 50 HKAA CCCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 2740654 ULWUFZYVSCEMFO-ZDUSSCGKSA-N 410.297 5.356 0 50 HKAA O=C(NCCSCc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 2987928 IEEVRLMTYQCKOE-UHFFFAOYSA-N 419.171 5.419 0 50 HKAA Cc1c(CCC(=O)O)c(=O)oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc12 4046044 YRFASYIKCIEUOS-UHFFFAOYSA-N 407.249 5.004 0 50 HKAA biogenic COc1cc(/C=C/c2ccc3cccc(OC)c3n2)cc(Br)c1OC 5013587 SLSWSJIHYJNQFT-VQHVLOKHSA-N 400.272 5.194 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc1 5046870 TYJIFIXXDDNTOK-UHFFFAOYSA-N 407.857 5.123 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1C 6391380 JCOOKPUJDNVDIS-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA aggregator Cc1ccc(C)c(Cn2c(=O)n(-c3ccc(Cl)cc3)c(=O)c3c(C)c(C)sc32)c1 8592190 YCPUZSPESPNCTO-UHFFFAOYSA-N 424.953 5.149 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@H]1CCCCN1CCCC(F)(F)F 15075285 YGFTXZRVWXHIJI-GOSISDBHSA-N 407.436 5.009 0 50 HKAA Cc1cccc(C)c1-n1nnnc1[C@H](Nc1ccc(Cl)cc1)c1ccccc1Cl 15636753 DPUGWKKGQPIZLX-HXUWFJFHSA-N 424.335 5.787 0 50 HKAA O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2 209053267 WUJVPELCYCESAP-UHFFFAOYSA-N 405.844 5.490 0 50 HKAA in-vitro 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@]12C)C(C)C 253614935 LGJMUZUPVCAVPU-KYKSMWCUSA-N 416.734 8.105 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cnc2c(Cl)cc(Br)cc2c1O 253630329 RVSWIAVGYQHRMX-UHFFFAOYSA-N 412.070 5.262 0 50 HKAA Cc1ccc(N(C(=O)C[C@@H](C)c2ccccc2C(F)(F)F)C2CCCCC2)nc1 1875346432 DJNJMTQPWSYQBY-QGZVFWFLSA-N 404.476 6.268 0 50 HKAA CCC(C)(C)C1CCC2(CC1)C[C@H]2C(=O)NS(=O)(=O)c1c(C)sc(C)c1C 1875386955 GTHZAKDNXRANCR-BATSVXPKSA-N 411.633 5.111 0 50 HKAA CCN(CCOc1ccc(Br)cc1)C(=S)Nc1c(C)cc(C)cc1C 2325852359 BTDXBRPUEDZRIF-UHFFFAOYSA-N 421.404 5.472 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 937753 OQJWQTHVFLDVKZ-INIZCTEOSA-N 422.912 5.561 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)C(C)(C)C)sc3c2CCCC3)cc1 999328 RDDZLDCIAQNIQH-UHFFFAOYSA-N 400.544 5.263 0 50 HKAA CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)cc12 1062448 DAFNNZWQTJQQAP-UHFFFAOYSA-N 420.328 5.115 0 50 HKAA Cc1ccc(-c2csc(NC(=O)c3cccc(COc4ccccc4)c3)n2)cc1 1118035 SAPNZIAEHSMFBP-UHFFFAOYSA-N 400.503 5.950 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1OC 1152241 BRCDSRNPBDPHTD-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA CCc1ccc(O[P@](C)(=O)Nc2ccccc2I)cc1 1234462 LPMXJJDGEHTMBN-FQEVSTJZSA-N 401.184 5.167 0 50 HKAA CCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@]1(C)CC1(Cl)Cl 2091273 ZGSPQLBSVLTSIT-SFHVURJKSA-N 412.338 5.504 0 50 HKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Oc3ccccc3)cc2)cc1 2190601 HWXGAXSEGKMXEC-SANMLTNESA-N 422.484 6.259 0 50 HKAA Cc1cccc(CSCCNC(=O)CSC2c3ccccc3-c3ccccc32)c1 2818542 LNURFGISJMEMHE-UHFFFAOYSA-N 419.615 5.848 0 50 HKAA c1ccc(-c2cc(-c3nn4c(-c5ccccc5)nnc4s3)c3ccccc3n2)cc1 2861114 DCHWOFUXCZLZJG-UHFFFAOYSA-N 405.486 5.735 0 50 HKAA CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 2903693 MHOCZHXTQDWNFC-UHFFFAOYSA-N 410.923 5.270 0 50 HKAA Cc1ccc(CN2CCC(C(=O)N(CCc3ccccc3)Cc3ccccc3)CC2)o1 4549916 YJZMRTMIHHXDQJ-UHFFFAOYSA-N 416.565 5.072 0 50 HKAA C[C@H](NC(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4689655 XGGBARLAHWPQPQ-AWEZNQCLSA-N 414.288 5.704 0 50 HKAA Cn1cc(C(c2ccccc2OCC(=O)O)c2cn(C)c3ccccc23)c2ccccc21 13153314 VDXSDJGKEGVTBB-UHFFFAOYSA-N 424.500 5.314 0 50 HKAA Brc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)s1 19321144 XGNCXQXCPGDQHY-UHFFFAOYSA-N 413.384 5.527 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)c(C)n1 20602768 LECJQIALAAYMJX-UHFFFAOYSA-N 415.875 5.571 0 50 HKAA Clc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)s1 55271710 UTEAJGDZWJORIC-UHFFFAOYSA-N 404.023 5.453 0 50 HKAA C[C@@H](NC1C2CC3CC(C2)CC1C3)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 222295313 APOJPAZGQAQZHH-HMNJBSFPSA-N 424.072 6.981 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@H]2C2(C)OCCO2)C1 257347479 IXDXUHKVPQMDIH-OGYKEYFTSA-N 404.591 5.340 0 50 HKAA COc1ccc(C2=N/C(=C\c3ccc(-c4ccc(Br)cc4)o3)C(=O)O2)cc1 1775976108 JNCWQOBZWWNAKM-PDGQHHTCSA-N 424.250 5.062 0 50 HKAA C[C@@](O)(C(=O)N[C@H](c1ccc(Cl)cc1)c1cccc2ccccc12)C(F)(F)F 2325853302 KZPMMPFGMARLSS-UYAOXDASSA-N 407.819 5.012 0 50 HKAA Cc1ccc(NC(=O)Nc2cc(Br)ccc2Br)cc1Cl 641173 IHFCGMVUDHIEMD-UHFFFAOYSA-N 418.516 5.817 0 50 HKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)cc1 1077032 KLKPQPXOHXOZET-QGZVFWFLSA-N 408.571 5.518 0 50 HKAA CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(Cl)c(Cl)c1 1153947 PJJDDQLYWRIPTF-UHFFFAOYSA-N 410.366 5.742 0 50 HKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c(C(=O)N(C)c3ccccc3)sc2n1 1422520 OQIOHDCZLLFBDU-UHFFFAOYSA-N 415.518 5.442 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)c1 2082036 LGDBJJYYZPUMIX-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA CC1(C)c2ccccc2N(c2ccccc2)[C@@]12C=Cc1cc(Cl)cc(Cl)c1O2 2257444 WKCKSOKTFSBLFZ-XMMPIXPASA-N 408.328 7.225 0 50 HKAA COc1ccc(N[C@@H](c2ccc(Br)cc2)P(=O)(OC)OC)cc1 2495556 OJIWOWAXSYDTRF-MRXNPFEDSA-N 400.209 5.054 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3nnc(C4CCCC4)s3)c3ccccc3n2)o1 2749535 YZNRXCKENQXYBJ-UHFFFAOYSA-N 404.495 5.565 0 50 HKAA COc1ccc(CNCC[C@@H](c2ccc(C)cc2)[C@H]2CCOC(C)(C)C2)cc1OC 2810392 JDMQXNFPAAYYAJ-GOTSBHOMSA-N 411.586 5.481 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CC(C)C)cc1 2838223 LLTNEQQQVCVSIQ-UHFFFAOYSA-N 414.962 5.294 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCc2cc(C)ccc21 5941948 TVFCZXRVDGTEOJ-UHFFFAOYSA-N 422.575 5.660 0 50 HKAA O=C(c1ccccc1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccc(F)cc1 8424407 MVYVCIKGEFGAJD-NRFANRHFSA-N 423.285 5.580 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(C2CCSCC2)C1 12707887 WLVBHGAUJGNNRA-FQEVSTJZSA-N 419.594 5.381 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cccnc3)n2)cc1 28707520 KRRYFZRUFQAFDB-IBGZPJMESA-N 422.966 6.276 0 50 HKAA Clc1ccc(C2=Nn3c(Cc4c[nH]c5ccccc45)nnc3SC2)cc1Cl 45068162 GXICHQRXWMJHQH-UHFFFAOYSA-N 414.321 5.015 0 50 HKAA C1=CC2C3C=CC1C1C4C=CC5C6C=CC(C5C4C1C23)C1C6C2C3C=CC4C(C=C3)C4C21 100694082 GZFIBQJAXIMPOU-UHFFFAOYSA-N 416.608 5.797 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Br)c1)O[C@H]1CCCC[C@@H]21 169678558 BWNAZAWQUGLOEV-UQASEVPWSA-N 403.316 5.612 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)C[C@@H](c1ccsc1)n1cccc1 263588742 XWRQUSZHVMDIKX-VXKWHMMOSA-N 419.550 5.213 0 50 HKAA O=C(Nc1ncc(Cc2ccc(Br)cc2)s1)c1ccccc1Cl 625308 BTDQVEWJBCEVGW-UHFFFAOYSA-N 407.720 5.402 0 50 HKAA CCc1c(C)sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1C(N)=O 670874 DHTHONBRBYEOBN-LJQANCHMSA-N 410.564 5.190 0 50 HKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 726885 SYDLYYCWQWCKKB-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA COc1ccc(CCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 1115237 AESXXPIKUHNUGO-UHFFFAOYSA-N 402.519 5.852 0 50 HKAA COc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)cc1 1148574 YECCDSLFVYVREJ-UHFFFAOYSA-N 422.554 5.190 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2884639 RGMITPZYZHQYAO-UHFFFAOYSA-N 406.485 5.787 0 50 HKAA O=C1c2ccc(Br)cc2C(=O)N1CNc1ccc2c(c1)oc1ccccc12 3877675 TZEJOWSTCUJPRP-UHFFFAOYSA-N 421.250 5.014 0 50 HKAA CCSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910878 KAPCGRXGGMQFNJ-KRWDZBQOSA-N 413.583 5.443 0 50 HKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911241 OIUOFEAQFIEIOM-IBGZPJMESA-N 421.581 6.413 0 50 HKAA O=c1/c(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)sc2nc3ccccc3n12 8435318 HRVFMNCQPQZHHR-YVLHZVERSA-N 413.285 5.024 0 50 HKAA CCC(=O)N(Cc1cc2ccc(C)cc2nc1-c1ccc(OC)c(OC)c1)C1CC1 12242742 SRLXSQMPQUJPPY-UHFFFAOYSA-N 404.510 5.128 0 50 HKAA CCOc1ccccc1NC(=O)c1ccsc1NC(=O)c1oc2ccccc2c1C 16400337 OKTNSBFPDKCCQG-UHFFFAOYSA-N 420.490 5.706 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)s1 20605004 FIEGKGRELVFZLC-UHFFFAOYSA-N 405.420 6.178 0 50 HKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(Br)cc2F)cc1 20616244 RILOYVFPDSKBHD-UHFFFAOYSA-N 419.250 5.024 0 50 HKAA COc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1OC 25782489 SSMWYTFDDFMCPJ-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Sc1nc(-c3cccs3)cc(C(F)(F)F)n1)C2=O 226757902 COOAKWGUDOUYCP-RNCGHPTOSA-N 412.502 5.710 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(OC)cc2)cc1 248184763 GWLICBRYZOINPN-ZCYQVOJMSA-N 400.478 5.336 0 50 HKAA CC(=O)N1Cc2ccc(NC(=O)N(C)[C@H](C)c3ccc(Cl)c(Cl)c3)cc2C1 1875263890 ORCLHJYGRZCEMP-GFCCVEGCSA-N 406.313 5.080 0 50 HKAA COc1ccc([C@H](NCc2cc3c(C)cccc3[nH]2)c2ccccc2Cl)c(OC)c1 1875320217 LLPRVTOQNWSDPV-RUZDIDTESA-N 420.940 6.026 0 50 HKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)OC1(CCC(C(C)(C)C)CC1)C[C@@H]3O 2084329437 DCYSSYXJFJKUHG-XWJIAHPJSA-N 412.570 6.235 0 50 HKAA CCC(C)(C)[C@@H](NS(=O)(=O)c1c(C(=O)O)sc2ccccc12)c1ccccc1 2325875958 GYUZQEYTPSRCNP-IBGZPJMESA-N 417.552 5.055 0 50 HKAA FC(F)(F)c1cccc(Oc2ncccc2CN[C@@H]2CC[C@@H](c3ccccc3)C2)c1 2325878285 JYAONGWIIIVEPU-WIYYLYMNSA-N 412.455 6.319 0 50 HKAA COc1ccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc1Cl 951538 FPIVBTUVTVWKHB-UHFFFAOYSA-N 409.913 5.692 0 50 HKAA CCn1c(SCc2ccc(C(C)(C)C)cc2)nc2sc3c(c2c1=O)CCCC3 2394903 OMJJOLKATFDZEK-UHFFFAOYSA-N 412.624 5.947 0 50 HKAA O=C1c2oc3ccccc3c(=O)c2[C@@H](c2ccc(Cl)cc2)N1Cc1ccccc1 2861990 WNEMYEQYWFZCCN-OAQYLSRUSA-N 401.849 5.192 0 50 HKAA O=C(Oc1cccc(N2C(=O)c3ccccc3C2=O)c1)c1ccc(-c2ccccc2)cc1 2910765 SWCAAWPYKDOLNC-UHFFFAOYSA-N 419.436 5.373 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)SCc4ccccc4)cc3)sc2c1 2983602 MLXRYBSZRQKYEQ-QGZVFWFLSA-N 418.587 6.532 0 50 HKAA COc1c(C(=O)Nc2ccc(OCc3ccccc3Cl)cc2)ccc2ccccc12 3001329 DEZHYKHQXVNLIG-UHFFFAOYSA-N 417.892 6.333 0 50 HKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)cs2)C1 4651440 AWGIWJVRRDWYKM-RBUKOAKNSA-N 412.555 5.394 0 50 HKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@]12C 6357000 UVTGFMKBPVLATL-CBOBAEOPSA-N 418.574 5.011 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3nc(C(C)C)cs3)C2)c(C)c1 11769800 GUFWNGWVSJCNJZ-GOSISDBHSA-N 415.603 5.214 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H](C)c2cccs2)c(F)c1 12597537 ADRMXSCFYITHSJ-MRXNPFEDSA-N 407.514 5.599 0 50 HKAA CCCC[C@H](CC)COC(=O)CCCCCCCC(=O)OC[C@H](CC)CCCC 14614364 ZDWGXBPVPXVXMQ-ZRZAMGCNSA-N 412.655 7.236 0 50 HKAA Cc1ccc2nc(OCc3ccccc3Cl)c(CN(C)[C@@H](C)c3ccon3)cc2c1 14991330 ZZDOBPFDKOAXBB-KRWDZBQOSA-N 421.928 5.957 0 50 HKAA Cc1ccccc1-c1noc(-c2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)n1 16474764 QXWJHUZVMMJOKB-UHFFFAOYSA-N 423.394 5.983 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CCCCO2 253497482 CPAQRVPTPVTARH-XEISLTCUSA-N 400.603 5.468 0 50 HKAA O=c1c(-c2nc(-c3ccoc3)nn2-c2cccc(C(F)(F)F)c2)c[nH]c2ccccc12 1875348046 GRMMHAUYIODJCN-UHFFFAOYSA-N 422.366 5.055 0 50 HKAA CC[C@@H](Sc1nc(C)cc(C)n1)C(=O)N1c2ccccc2Sc2ccccc21 856952 DUGWSLWIDPLVOK-GOSISDBHSA-N 407.564 5.794 0 50 HKAA biogenic Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1 882111 RYZDDULFOAKBJH-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O=C(N1CCN(c2ccccc2F)CC1)N1c2ccccc2Sc2ccccc21 1246628 XWVPGTWJMIHZHA-UHFFFAOYSA-N 405.498 5.371 0 50 HKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(C)cc1C 1857828 SYAFLHFHBLTEJH-UHFFFAOYSA-N 414.505 6.496 0 50 HKAA CCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1c(F)cccc1F 2088223 PTMAAJZEYOCBRB-UHFFFAOYSA-N 415.461 5.739 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(SCc3ccccc3Cl)s2)c1 2339476 JVQJNQLSUKSXFK-UHFFFAOYSA-N 406.920 5.136 0 50 HKAA COc1ccc(Nc2nc(-c3ccccc3)c(Oc3ccc(Cl)cc3)s2)cc1 2498164 GEQXKRZNUFXHLR-UHFFFAOYSA-N 408.910 7.008 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c1ccc1cc(OC)ccc12 2532653 BMAMQFNXSNWZCT-UHFFFAOYSA-N 407.853 5.162 0 50 HKAA Cc1ccccc1-c1cc(C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2n1 2763282 CNVXFRRTFWPKSJ-UHFFFAOYSA-N 421.327 6.447 0 50 HKAA O=C(COc1ccc2ccccc2c1)N[C@@H](c1ccccc1)c1ccc(Cl)cc1 2839805 HHYFLUSRZLGIGR-VWLOTQADSA-N 401.893 5.778 0 50 HKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 2850385 LQVDOLZKRPSNOQ-VIFPVBQESA-N 422.628 5.527 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)(F)F 2876640 MKIGZLGMTNUJLI-IAGOWNOFSA-N 420.822 5.449 0 50 HKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 4715896 LHKPYFXPEGBTQL-LADGPHEKSA-N 420.896 5.600 0 50 HKAA CCn1cc(C2(c3cn(CC)c4ccccc34)C(=O)Nc3ccccc32)c2ccccc21 4759429 VDMVPSKFHXWDDW-UHFFFAOYSA-N 419.528 5.922 0 50 HKAA Brc1ccc(-c2noc(CSc3nc4ccccc4s3)n2)cc1 4865593 RGAQTHABOILOJE-UHFFFAOYSA-N 404.314 5.401 0 50 HKAA Fc1ccc(Cn2c(S)nnc2CCCOc2ccc(Cl)cc2Cl)cc1 17089097 QDPVQRDNUPKJSC-UHFFFAOYSA-N 412.317 5.073 0 50 HKAA Cc1cc2c(s1)Nc1ccccc1N=C2N1C(C)(C)C(C)(C)N(C)C(C)(C)C1(C)C 86032785 ZCIARJGITZWLGV-UHFFFAOYSA-N 424.658 6.554 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1C 229853495 KELPOJPJNQMGFZ-PZXVYJQKSA-N 407.513 5.546 0 50 HKAA Cc1ccc2cc(CN[C@@H](CC(C)(C)C)c3cccnc3)c(N3CCOCC3)nc2c1 952967591 KIPZYFWDYNNMGY-DEOSSOPVSA-N 418.585 5.042 0 50 HKAA O=C(Nc1ccc(C[C@@H](F)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 1857783395 LKJISGIVIFXDFQ-JOCHJYFZSA-N 405.425 5.013 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC(=O)CC)cc12 623665 ZUSYXZGSBRXUTI-UHFFFAOYSA-N 417.255 5.354 0 50 HKAA biogenic CCOC(=O)c1cc(C(=O)c2ccccc2)c2n(Cc3ccccc3)c3ccccc3n12 632545 ZRHRVFSOFQJLEH-UHFFFAOYSA-N 422.484 5.350 0 50 HKAA Cc1ccc(-c2nc(NC(=O)COc3ccc(Cl)c(Cl)c3)sc2C)cc1C 653215 RRJWDLYITFLXFW-UHFFFAOYSA-N 421.349 6.060 0 50 HKAA CCC(=O)N(c1ccc(C(=O)OC)cc1)c1nc(-c2ccc(Cl)cc2)c(C)s1 1140959 BANCUAUCIMPWKP-UHFFFAOYSA-N 414.914 5.633 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)/C=C/c1ccco1 1181350 MKMBWHTYCKGOSU-ZHACJKMWSA-N 419.531 5.391 0 50 HKAA Cc1cc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc(C)c1Cl 1206418 RSVSTEHZHCMMCK-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA COC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccccc3C)cc12 2529461 CQJPMDOWQHIIHA-UHFFFAOYSA-N 420.468 5.481 0 50 HKAA Cc1ccc(N(C(=O)Cc2ccccc2)c2nc(-c3ccccc3)c(C)s2)c(C)c1 2838800 UFPVDKQWKATNEK-UHFFFAOYSA-N 412.558 6.643 0 50 HKAA CCc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@@H](c1cccc(Br)c1)N2 2845594 JLVCFKNRVBTBGM-WOJBJXKFSA-N 402.332 5.809 0 50 HKAA O=C(Nc1ccc(Br)cc1F)c1ccc(CSc2ccccc2)cc1 2856217 BULDNCFCBCFLLP-UHFFFAOYSA-N 416.315 6.133 0 50 HKAA O=C(Nc1ccc(Br)cc1F)N1c2ccccc2Sc2ccccc21 2875656 XOXUSXJCABFDIB-UHFFFAOYSA-N 415.287 6.423 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1 2886489 QMMGVMCYODUREO-UHFFFAOYSA-N 410.495 5.050 0 50 HKAA Cc1c/c(=N\c2ccc(OCc3ccccc3Cl)cc2)c2cc(Cl)ccc2[nH]1 6008449 REHXAGJADGTWTQ-UHFFFAOYSA-N 409.316 6.595 0 50 HKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C2CCCC2)CC1 11977303 HQYCOMXMCXLUGM-QFIPXVFZSA-N 414.590 5.225 0 50 HKAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@H]2C(=O)Nc1ccc(SC)cc1 12030685 RUGHKICZYGFHTB-HVPBSWBLSA-N 422.594 5.171 0 50 HKAA C[C@@H](NC(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12)c1nccs1 12445946 JLMJZQBZCFGTMA-SNVBAGLBSA-N 422.457 5.029 0 50 HKAA O[C@@](CNCc1ccccc1)(c1ccc(Cl)cc1)c1ccc(Br)cc1 22184821 XKRGYUUPZIRYLZ-OAQYLSRUSA-N 416.746 5.128 0 50 HKAA Fc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1Br 25782214 GFXLXCXDLLXLJR-IRLDBZIGSA-N 423.285 5.831 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(CCCc2ccccc2)CC1 39355390 QIVQMFKVPXGISL-UHFFFAOYSA-N 415.537 5.157 0 50 HKAA Cc1ccc(-c2cc3n(n2)[C@H](c2ccc(F)cc2)[C@@H]2COc4ccccc4C2=N3)cc1 45068563 KFRKWBGBKRLORR-QFQXNSOFSA-N 409.464 5.730 0 50 HKAA COc1cccc(C2(NC(=O)c3cccc(Oc4ccc(O)cc4)c3)CCCCC2)c1 1875343786 USBPRYLRKUZGTF-UHFFFAOYSA-N 417.505 5.783 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccccn2)Nc2ccccc2-3)cc1 684056 OJJTWNSBTKCKHL-OAQYLSRUSA-N 413.506 5.037 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1c(-c2ccccc2)nc2ccccn12 719992 QVBLFAXTLYUQST-UHFFFAOYSA-N 416.531 5.342 0 50 HKAA C[C@@H](Oc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1ccccc1 993035 XRGIFLVECWQKCN-OAHLLOKOSA-N 424.294 5.352 0 50 HKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2o1 1050513 JHBBWOFRPJBHQS-UHFFFAOYSA-N 400.459 5.970 0 50 HKAA O=C(CCc1ccccc1)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 1126167 RLRYOTBNEBLZIE-UHFFFAOYSA-N 417.559 5.409 0 50 HKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCN(c2ccccc2)CC1 1139132 VZXIRMCXSORERQ-UHFFFAOYSA-N 407.517 5.173 0 50 HKAA COc1ccc(CCCc2nnc(SCc3ccc(Br)cc3)o2)cc1 1158284 YPQAKLYYCWGFMU-UHFFFAOYSA-N 419.344 5.308 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(CC)ccc4o3)c(O)c2)cc1 1206743 DHAXVWXMKBNUIZ-UHFFFAOYSA-N 416.477 5.343 0 50 HKAA O=C(Cc1ccccc1)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2688115 SCAVMFDCXLWEMA-HNNXBMFYSA-N 409.165 5.487 0 50 HKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(-c2ccccc2)cc1 2980006 PKKLSOUQQSAICK-UHFFFAOYSA-N 406.441 6.120 0 50 HKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 2990738 WPUNOOMXFDGALA-UHFFFAOYSA-N 413.515 6.280 0 50 HKAA O=C(CSc1nc2ccc(C(F)(F)F)cc2s1)c1ccc2ccccc2c1 2999264 LDKDPNVYSMKZSI-UHFFFAOYSA-N 403.450 6.443 0 50 HKAA Cc1c(NC(=O)c2cccc(Cl)c2Cl)cccc1-c1nc2ccccc2s1 5046820 SURCHFPVGNIDKZ-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc(-c2ccccc2)cs1 9329716 ZFPUMVYQEHUSAR-UHFFFAOYSA-N 407.322 5.915 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2=CCCCC2)cc1 11843972 FSINVQHQOIQLOV-RUZDIDTESA-N 400.522 5.541 0 50 HKAA COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1 13496986 AONSBJDHPHINKE-QHCPKHFHSA-N 417.534 5.252 0 50 HKAA Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2ccccc12 17083358 PBICXURIRCPGPK-UHFFFAOYSA-N 406.363 6.296 0 50 HKAA CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1csc2ccccc12 17089234 ZRABNFZISTXPSG-UHFFFAOYSA-N 412.515 5.050 0 50 HKAA CC(C)[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25577583 ZAIFMZZEMNREOG-GGAORHGYSA-N 411.332 6.672 0 50 HKAA O[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@@H](c2ccccc2)[C@]1(O)c1ccccc1 247848473 FTSXSXLOHBZBNZ-QUAHOIDUSA-N 406.525 5.733 0 50 HKAA CN(C)c1ccc(C2=Nc3ccccc3C(c3ccccc3)(c3ccccc3)N2)cc1 253471672 WZIWXEAADBMBLF-UHFFFAOYSA-N 403.529 5.726 0 50 HKAA O=C1C[C@@H](c2ccc3nccnc3c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586548 VPLPCQPFKRNDNY-IBGZPJMESA-N 404.473 5.107 0 50 HKAA biogenic O=C(Nc1nc(SCc2ccccc2)ns1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775976960 RXAVCDVOEYVNGZ-HZPDHXFCSA-N 401.944 5.226 0 50 HKAA CC(C)(C)c1ccc([C@H]2CCCN2C(=O)CN2CCC(CCC(F)(F)F)CC2)cc1 1875320293 OGBQZNGLJOWPFA-OAQYLSRUSA-N 424.551 5.702 0 50 HKAA Cc1sc2nc(SCC(=O)c3ccccc3F)n(-c3ccccc3)c(=O)c2c1C 632115 ZDMXIAXLIPDJPW-UHFFFAOYSA-N 424.522 5.178 0 50 HKAA O=C(Nc1ccc2ccccc2c1)c1cc(I)ccc1Cl 659017 GSQNYLZXOPYILA-UHFFFAOYSA-N 407.638 5.350 0 50 HKAA COC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 947500 DXODOHITLCSPMY-INIZCTEOSA-N 416.429 5.193 0 50 HKAA Cc1ccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)cc1 1056970 KMLWMTWTZIGMQK-UHFFFAOYSA-N 411.486 5.663 0 50 HKAA Cc1cc(Br)ccc1NC(=O)c1c(-c2ccccc2Cl)noc1C 1215672 SFTAEXQQFRPJOY-UHFFFAOYSA-N 405.679 5.627 0 50 HKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 1425129 QKFDPHLZIONZRU-IBGZPJMESA-N 408.542 5.039 0 50 HKAA CCCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 1770241 LDIUYKNGVHUOCQ-AWEZNQCLSA-N 400.858 5.224 0 50 HKAA CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 2086480 FGKZJFXNJFFZOB-UHFFFAOYSA-N 418.324 6.055 0 50 HKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2c1 2867669 UQADSZUCUNFHSG-UHFFFAOYSA-N 407.395 5.876 0 50 HKAA CCc1ccccc1NC(=O)CCCC(=O)OCC(=O)c1ccc(Cl)cc1Cl 3003951 PAZZNKXYMRKANQ-UHFFFAOYSA-N 422.308 5.091 0 50 HKAA COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)nc(N3CCC(C)CC3)n2)cc1 5008626 BXEPNIUQMMKQFV-UHFFFAOYSA-N 419.525 5.073 0 50 HKAA COc1ccc(CN(C(=O)c2cccnc2)C2CCCC2)cc1OCc1cccs1 12280979 IUGGJGIBBLWAKA-UHFFFAOYSA-N 422.550 5.316 0 50 HKAA Cc1ccc(C(=O)NCCCOc2cccc(CN(C)C3CCCCC3)c2)s1 12331629 MJNCLRKAAGAINM-UHFFFAOYSA-N 400.588 5.020 0 50 HKAA Cn1cc(CNCc2cn3ccsc3n2)c(-c2ccc(C3CCCCC3)cc2)n1 12447564 MEQPAEXHMIDUAQ-UHFFFAOYSA-N 405.571 5.134 0 50 HKAA Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c(C)c1 13330427 OHTDSJISFGPYED-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA COc1ccc(-c2nnc(SCc3cccc(F)c3)n2-c2ccccc2)cc1OC 16381725 QPUBBWSNBIVSJP-UHFFFAOYSA-N 421.497 5.383 0 50 HKAA COc1ccc2ccccc2c1C1N(Cc2ccccc2)CCN1Cc1ccccc1 19324040 JIFOLPIDEQIYLN-UHFFFAOYSA-N 408.545 5.865 0 50 HKAA COc1ccc2ccccc2c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 19633050 TWZACMGQDJQLNG-UHFFFAOYSA-N 400.444 5.189 0 50 HKAA Cc1ccc(-c2cc3n(n2)[C@@H](c2ccc(F)cc2)[C@@H]2COc4ccccc4C2=N3)cc1 45068565 KFRKWBGBKRLORR-RLWLMLJZSA-N 409.464 5.730 0 50 HKAA CCc1oc2ccccc2c1/C=C1\CN(CC)Cc2c1nc1ccccc1c2C(=O)O 212084496 NGUYSOQRTYGZJX-DTQAZKPQSA-N 412.489 5.618 0 50 HKAA C[C@@H]1C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 248088070 LRIHIWBTHWOYBB-KDQXKPLTSA-N 402.581 8.161 0 50 HKAA C[C@H]1Oc2ccccc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N21 253471340 PUPUJSFSCFRYOR-HRFSGMKKSA-N 405.497 6.252 0 50 HKAA CC1(C)[C@@H](c2cccc(C(F)(F)F)c2)CCN1C(=O)c1cc(O)nc2c1CCCC2 1471234839 MEGZSTXPVZMYHT-GOSISDBHSA-N 418.459 5.093 0 50 HKAA Cc1sc(NC(=O)[C@@H]2CCCO2)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 663055 XTGMHKRQMVEQER-HNNXBMFYSA-N 407.919 5.060 0 50 HKAA O=Cc1cn(-c2ccc(Br)cc2)nc1-c1cc(F)c(Cl)cc1Cl 732205 RSXYJXLOUMUYRC-UHFFFAOYSA-N 414.061 5.560 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccc(OC)cc1 1144811 YQDHBBZXXXVTKX-UHFFFAOYSA-N 414.457 5.293 0 50 HKAA biogenic O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc2c(c1)-c1ccccc1C2=O 2078585 XDTUURTXADSHIG-MHZLTWQESA-N 418.448 5.679 0 50 HKAA O=C(Nc1ccc(Nc2ccccc2)cc1)N1c2ccccc2Sc2ccccc21 2193419 RWGGNWSITJZRPC-UHFFFAOYSA-N 409.514 7.265 0 50 HKAA CC(C)=C[C@H](C(=O)c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc(Cl)cc1)C(C)C 2313898 RLHJIUCWJMYXLZ-VXKWHMMOSA-N 417.376 7.304 0 50 HKAA O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)c(Cl)c1 2531713 OZYHWSUDCQUAAQ-UHFFFAOYSA-N 401.183 6.054 0 50 HKAA O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccc(Br)o1 2836454 VIEBTCUOVVPUNC-UHFFFAOYSA-N 410.227 5.011 0 50 HKAA COc1ccc(Cl)cc1N(C(=O)Nc1cccc(Cl)c1)C1=NC[C@H](C)S1 2872213 NOQRUQMNJZGEJT-NSHDSACASA-N 410.326 5.532 0 50 HKAA Cc1ccc(SCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1 2884143 YXYBHKUGJVYWCX-UHFFFAOYSA-N 402.563 5.250 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc3ccccc3c1)Nc1ccccc1-2 2912993 AGFHELKZSWVDKY-NRFANRHFSA-N 400.507 5.697 0 50 HKAA COc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 2981856 LCAAKBYVJMNVQX-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c(C)c4)ccc3o2)cc1Cl 2999195 KLMHMBFABLDTGF-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA COc1cccc2c1O[C@@H](c1ccc(C)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 4281961 PQEYDHIRRAVJCS-URXFXBBRSA-N 404.897 5.899 0 50 HKAA COc1ccc([C@@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 4452399 ZXNWFRRLSSTQHE-RPBOFIJWSA-N 417.505 5.165 0 50 HKAA COc1cc(CN2CCC(N3CCCCCC3)CC2)ccc1OCc1ccccc1 4703443 COBVEBUHCGAGAS-UHFFFAOYSA-N 408.586 5.115 0 50 HKAA CCCCCc1ccc(OCCCC[n+]2cc(CC)ccc2C)c(CCCCC)c1 5503141 YDEJVCFRSCMXDF-UHFFFAOYSA-N 410.666 7.170 0 50 HKAA COc1ccc(C=O)cc1CN1CCC(Cl)(c2cccc(C(F)(F)F)c2)CC1 12371091 RHVLXKZFNXBKRH-UHFFFAOYSA-N 411.851 5.257 0 50 HKAA O=C(Nc1cccc(Cl)c1)N[C@H]1CCCC[C@H]1NC(=O)Nc1cccc(Cl)c1 12428736 OUOJDKAHNPVITH-HDICACEKSA-N 421.328 5.248 0 50 HKAA CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O 14727558 UWQYBLOHTQWSQD-UHFFFAOYSA-N 422.477 5.300 0 50 HKAA endogenous,in-man CCCSc1ccccc1CN(C)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125125 DDGHTWIPAWZEQI-XMMPIXPASA-N 402.563 5.714 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CCCCO2 253497480 CPAQRVPTPVTARH-PLTHOHHVSA-N 400.603 5.468 0 50 HKAA O=C(Nc1cc2c(cc1Cl)OCO2)N1CCCCC[C@H]1c1ccc(Cl)cc1 1776004951 UCYZRQCYMRYTDM-KRWDZBQOSA-N 407.297 5.871 0 50 HKAA C[C@](CC(=O)Nc1ccc(-c2cnco2)cc1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875324308 RHAGTDFEACZLRY-HXUWFJFHSA-N 419.264 5.020 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(O)nc(-c2ccccc2)n1 2325852490 HWTWUWAXMQNALZ-UHFFFAOYSA-N 410.429 5.035 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(NC(=O)c2ccco2)c1 677888 GORISESEFSJSNG-VQHVLOKHSA-N 401.249 5.491 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)cc1 869160 GOLMJSAAQDYQPW-BVZFJXPGSA-N 414.505 5.228 0 50 HKAA O=C(Nc1ccccc1OC(F)F)c1cccc(-c2cc3ccccc3oc2=O)c1 1070949 MQWKGSBHNCSNKT-UHFFFAOYSA-N 407.372 5.314 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 1184062 ZSVUJOMWTDFBFN-UHFFFAOYSA-N 402.450 5.143 0 50 HKAA COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1Cl 1185941 LQTILITYHWPIRF-UHFFFAOYSA-N 422.868 5.732 0 50 HKAA CC(C)(C)Oc1ncc(-c2cc(Cl)cc(Br)c2)c(OC(C)(C)C)n1 2027079 WOXVMSWTCRXXFJ-UHFFFAOYSA-N 413.743 5.914 0 50 HKAA C[C@H](Sc1ccccc1)C(=O)NCCSCc1c(Cl)cccc1Cl 2817336 NLLPRZLXEDYYAK-ZDUSSCGKSA-N 400.396 5.524 0 50 HKAA CCc1ccc(NC(=O)c2ccccc2NC(=O)c2cc(SC)ccc2Cl)cc1 2862682 MBPIYYTXDBVDPM-UHFFFAOYSA-N 424.953 6.129 0 50 HKAA O=C(Nc1ccc(Br)cc1Cl)c1cccc(OCc2ccccc2)c1 2882142 FYXBTRUNHPGMFQ-UHFFFAOYSA-N 416.702 5.934 0 50 HKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCSCc1cccc(Cl)c1 2986965 AYMSXJLKTDBINR-CYBMUJFWSA-N 400.396 5.524 0 50 HKAA CC1(C)Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 5500044 ZPSLDIAENUSYCF-HXUWFJFHSA-N 407.311 5.882 0 50 HKAA O=c1oc2cc(OCc3c(F)c(F)c(F)c(F)c3F)c(Cl)cc2c2c1CCC2 9034162 BHBDJVJLANWIMY-UHFFFAOYSA-N 416.729 5.210 0 50 HKAA Cc1ccccc1-c1ccc(CN2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc1 12247715 WPZLNMJCCOORFH-UHFFFAOYSA-N 422.528 5.824 0 50 HKAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1cccc3cccnc13)C2 14994512 PUNJXRHVRGNNRW-UHFFFAOYSA-N 416.546 5.675 0 50 HKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 44712467 HCXVJBMSMIARIN-ZXTPYOBBSA-N 412.702 7.801 0 50 HKAA biogenic COc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 170615055 JLFLARARBGZKFD-UHFFFAOYSA-N 405.903 5.096 0 50 HKAA O=C(Nc1sc([C@@H]2C[C@@H]2c2ccccc2)nc1-c1cccs1)c1ccccc1 1857798875 DXRQMYZXQSTBPB-QZTJIDSGSA-N 402.544 6.395 0 50 HKAA O=C(N1Cc2ccccc2[C@H](C(F)(F)F)C1)C1(c2ccccc2C(F)(F)F)CC1 1875346371 BLHVFJYXUCSRHE-QGZVFWFLSA-N 413.361 5.425 0 50 HKAA COc1cncc(CCc2nc(Cc3ccccc3)nn2-c2cccc3ccccc23)c1 1875348251 KNQWWJRBHQQNBQ-UHFFFAOYSA-N 420.516 5.200 0 50 HKAA Cc1ccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)cc2)c(C)c1 623910 VOWBNOKABSKXTM-UHFFFAOYSA-N 423.948 5.513 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cc5ccccc5o4)c3)nc2c1 1084424 XKVDGTDAVBZGAQ-UHFFFAOYSA-N 402.837 6.455 0 50 HKAA Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 1137865 NIVFHEBDVQKKAH-UHFFFAOYSA-N 403.956 5.742 0 50 HKAA COc1cc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(OC)cc1Cl 1179762 ZGVGKEAWKBQBJL-NRFANRHFSA-N 413.926 5.829 0 50 HKAA Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2N)cc1Cl 1550170 HDCLCHNAEZNGNV-UHFFFAOYSA-N 415.718 5.968 0 50 HKAA in-vitro CCCOc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1 2088899 XJHVDWULUBRGLF-UHFFFAOYSA-N 400.272 5.460 0 50 HKAA CCOC(=O)CCc1c(C)c2ccc(OCc3cccc4ccccc34)cc2oc1=O 2093704 HXVIUFGPIMSLQN-UHFFFAOYSA-N 416.473 5.329 0 50 HKAA biogenic O=C(NCCc1ccc(Cl)cc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867543 NUWFXPRHXYFQDB-UHFFFAOYSA-N 422.315 5.576 0 50 HKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccccc2Cl)c2ccccc2n1 2868193 MASNNXKQWDZFQF-UHFFFAOYSA-N 402.881 6.206 0 50 HKAA CCOc1cccc(C(=O)N[C@@H](c2ccccc2)c2ccccc2Br)c1 2876287 RHLXRCHZBXIPOR-NRFANRHFSA-N 410.311 5.367 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 2929420 HYEQNCDJIIOFEQ-UHFFFAOYSA-N 420.896 6.533 0 50 HKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(-c2ccccc2)cc1 2969891 MCVPKHORWDYXNE-UHFFFAOYSA-N 404.473 5.648 0 50 HKAA Brc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)s1 4560191 ZWNJAUPOCLHFDH-UHFFFAOYSA-N 407.336 6.653 0 50 HKAA CC1=C(C(=O)OCCCc2ccccc2)[C@@H](c2ccc(Cl)c(Cl)c2)CC(=O)N1 4616317 IKCNEGHZVLZHOQ-QGZVFWFLSA-N 418.320 5.047 0 50 HKAA CCOC(=O)c1c(NC(=S)N2[C@H](C)CCC[C@H]2C)sc2c1CCCCCC2 5979983 CKYJRVQHEWINEX-HUUCEWRRSA-N 408.633 5.544 0 50 HKAA CSc1nc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cs1 12589464 NXPNSPGEESIVKN-LJQANCHMSA-N 422.575 5.267 0 50 HKAA CCOC(=O)c1c(NC(=S)N[C@H](C)c2ccncc2)sc2c1CCCCCC2 13281434 UNCIDJRIZJHXAE-CQSZACIVSA-N 417.600 5.026 0 50 HKAA Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3cccc(Cl)c3Cl)c2n1 20614264 RIGJIQQVOWHPHH-UHFFFAOYSA-N 417.218 5.012 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)cc1 100720557 PDUWKRPKTNKGEZ-FPOVZHCZSA-N 424.273 5.226 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)[C@H](C)c1ccccc1 100744489 AKAMYEOOALBFQV-IEZKXTBUSA-N 407.598 6.365 0 50 HKAA biogenic COc1ccccc1C(=O)Nc1cc2c3c(c1)[C@@H]1CCC[C@H]1CN3C[C@H]1CCC[C@@H]21 101637041 DKJZTZCRPBGKCN-PIKOESSRSA-N 402.538 5.549 0 50 HKAA CC(C)c1nc(CCN(C)C(=O)C2(c3ccc(Cl)c(Cl)c3)CCCC2)no1 1940197035 NMAUOHOSVCYTNY-UHFFFAOYSA-N 410.345 5.013 0 50 HKAA CC[C@@H](Cc1ccc(F)cc1)NC(=O)CN(C)[C@H](c1ccccc1)c1ccc(F)cc1 2332239316 GRMGHOIVUIFQQS-AZGAKELHSA-N 422.519 5.124 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1 666506 LCEMBDWJYQNHIZ-UHFFFAOYSA-N 414.255 5.138 0 50 HKAA COc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)c(OC)cc1Br 710661 QIECPDBHUVTTDF-HNNXBMFYSA-N 412.283 5.094 0 50 HKAA CCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)c(Cl)c1)C2=O 991656 SULMICGVASSNSV-UHFFFAOYSA-N 421.836 5.110 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1 1136928 NVVYFIDIIUDBTO-UHFFFAOYSA-N 407.326 5.003 0 50 HKAA CCOc1cc(C=O)cc(Br)c1OCc1c(Cl)cccc1Cl 1144726 WERFWZZIVYKAEP-UHFFFAOYSA-N 404.087 5.546 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1 2737181 OLYCWBADCYWFJW-UHFFFAOYSA-N 420.434 6.735 0 50 HKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1ccc(COc2ccccc2Cl)o1 2749335 SKMBYJHXSYVEJO-UHFFFAOYSA-N 407.857 5.009 0 50 HKAA CCC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2794858 MPDHLPSOYUHWDS-UHFFFAOYSA-N 402.523 5.693 0 50 HKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc2ccccc12 2817829 HJEFRIGDNNLJDF-UHFFFAOYSA-N 408.832 5.639 0 50 HKAA Cc1ccc(OCCSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)cc1 2837928 CXVBYLZISBEBDD-UHFFFAOYSA-N 405.498 5.553 0 50 HKAA Cc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1Cl 2846849 IMQNHOUIPXUSIV-UHFFFAOYSA-N 419.937 5.871 0 50 HKAA CCN(CC)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 6173190 QPQBJGGSNUIWNT-QINSGFPZSA-N 424.342 5.183 0 50 HKAA COc1cc(OC)c(NC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1Cl 13329963 KQKFWNRGFOKMDZ-VIFPVBQESA-N 403.693 5.547 0 50 HKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1nc2ccccc2n1C 19300386 QWOMWWCPRVREKX-MHZLTWQESA-N 422.532 5.211 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccccc1C)CC2 19732624 RZKZAQFHMZHYEC-VWLOTQADSA-N 407.941 5.813 0 50 HKAA O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2nc(C(F)(F)F)[nH]c12 45335196 MWNNIGRGNSXNEA-UHFFFAOYSA-N 407.701 5.506 0 50 HKAA CCCCCn1c(=O)c(C(=O)Nc2ccc(Cl)cc2Cl)c(O)c2ccccc21 100498469 CSOKFSLPOUEBFK-UHFFFAOYSA-N 419.308 5.456 0 50 HKAA CCc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 251921438 AXLJFPDAZQOYMK-VAOGHPRRSA-N 422.572 6.798 0 50 HKAA O=C(O)C[C@]12CCCC[C@H]1N(C(=O)OCC1c3ccccc3-c3ccccc31)CCC2 1775956376 UBWPBDYBWJKOEB-ZEQKJWHPSA-N 419.521 5.435 0 50 HKAA C[C@@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCCCO2 1857524308 CPAQRVPTPVTARH-UYIMZLOASA-N 400.603 5.468 0 50 HKAA O=C(Nc1sc([C@H]2C[C@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1 1857798769 AHYIEDSJPJQDDM-SFTDATJTSA-N 414.505 6.473 0 50 HKAA CCO[C@H](c1nc(-c2ccoc2)nn1-c1ccc(Br)cc1)C1CCCC1 1875348454 RDMNAEULGOXTTB-SFHVURJKSA-N 416.319 5.558 0 50 HKAA Cc1ccccc1C[C@H](CO)CN[C@H](CC(C)C)c1cccc(Br)c1 2325842441 YOVUCYYKOBRHRR-PGRDOPGGSA-N 404.392 5.286 0 50 HKAA COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2c(F)cccc2Cl)cc1 1116090 ABGIPQSVLWVLPG-UHFFFAOYSA-N 413.832 5.097 0 50 HKAA CCOc1ccccc1NC(=O)COc1ccc2ccccc2c1Br 1124118 QZWFOAWHRPQNPA-UHFFFAOYSA-N 400.272 5.019 0 50 HKAA C[C@@H](Oc1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2233832 ZWMIXXYQWLVEQO-SNVBAGLBSA-N 409.298 5.629 0 50 HKAA COc1cccc(N(C(=O)C2CCCCC2)c2nc(-c3ccc(C)cc3)c(C)s2)c1 2839064 GMSXARRRNUXIBH-UHFFFAOYSA-N 420.578 6.681 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1cccc(Br)c1 2879410 MXIJMZNCAOCHOO-UHFFFAOYSA-N 410.227 5.011 0 50 HKAA CCCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 2928468 ZXGBBFWBVKABIF-UHFFFAOYSA-N 414.505 6.543 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1F 2982262 CXYOCPLNAQLXDN-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1ccccc1 3876431 YBFRETBEHFICDR-XSFVSMFZSA-N 418.294 5.254 0 50 HKAA CC1CCN(Cn2nc(-c3ccc(Cl)cc3)n(Cc3ccccc3)c2=S)CC1 4524409 FSOWPLHVACEZMS-UHFFFAOYSA-N 412.990 5.472 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCCC2 4590164 LDLLEZZLZAQIJC-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@H]3CCCC[C@@H]3C)c3ccccc3n2)c(OC)c1 5677421 ZGMJFTQDQALWNC-KKSFZXQISA-N 404.510 5.228 0 50 HKAA Cc1cccc(C(C)C)c1NC(=O)c1cc(=O)cc(-c2ccc(Cl)cc2Cl)o1 5711434 FTQZKDBRMYCHRO-UHFFFAOYSA-N 416.304 6.298 0 50 HKAA C[C@@H]1CCC[C@@H](C)N1C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 13633844 NYSJESQNLHOFRH-IIDMSEBBSA-N 405.369 5.725 0 50 HKAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1 15075088 CXPVMFKKUKOFSN-GOSISDBHSA-N 408.498 5.045 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1Cl 37868737 HLZGMQUQFUAEIZ-UHFFFAOYSA-N 412.276 5.798 0 50 HKAA aggregator O=C1C[C@@H](c2ccc3ncccc3c2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253403284 HBDSSHGTOJGOII-FQEVSTJZSA-N 419.436 5.449 0 50 HKAA biogenic FC(F)(F)c1cnc(NCCOc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1 263639759 HWRSYYGSNUQYCN-UHFFFAOYSA-N 420.140 5.312 0 50 HKAA CN(Cc1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305803 ISKXUCKQGOWQGP-VQIMIIECSA-N 412.402 5.461 0 50 HKAA Cc1cc(C(=O)NCc2ccccc2COCc2ccccc2)c2c(c1)[C@H](C)CCN2 2325842486 ZWMQIJLGMZAYCU-HXUWFJFHSA-N 414.549 5.561 0 50 HKAA CCOc1ccc(-n2c(C)nnc2SCc2ccc(Br)cc2)cc1 663927 DVKYCDKMTORARW-UHFFFAOYSA-N 404.333 5.029 0 50 HKAA Clc1ccc([C@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 1129266 QUQFLWVPHSPLBU-DHIUTWEWSA-N 416.912 5.657 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Cl 1207410 KZNOBMDFRNGLKC-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)Cc1ccc(F)cc1 1757646 OAXCHQGYRKNBFP-UHFFFAOYSA-N 415.580 6.478 0 50 HKAA CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)/C=C/c1ccco1 2760896 PIFYMKLOBXSPFC-VAWYXSNFSA-N 417.486 5.990 0 50 HKAA O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccccc2)cc1 2837669 JCIPPXGJESQMKC-UHFFFAOYSA-N 417.317 5.493 0 50 HKAA Cc1nc(N2CCC(C)CC2)c2c(C)c(C(=O)Nc3ccc(C)c(F)c3)sc2n1 2924573 LSRCNJCFUYNBMB-UHFFFAOYSA-N 412.534 5.244 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1Cl 2935428 NLAYQQRZWQIZOQ-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA O=C(COc1ccc(Cl)cc1)NCCSCc1ccc(Cl)cc1Cl 2993198 ALEQWEFUOARFAB-UHFFFAOYSA-N 404.746 5.075 0 50 HKAA O=C(c1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 11844374 LHHWOQUFRQSIAW-JOCHJYFZSA-N 421.422 5.370 0 50 HKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC(OCc2cccnc2)CC1 20210003 CGOWRLHDNWZTEC-UHFFFAOYSA-N 413.521 5.379 0 50 HKAA COc1cc(NC(=O)c2cc3c(Cl)cccc3n2C)ccc1NC(=O)CC(C)C 952968511 HFDHCZMKOCNEED-UHFFFAOYSA-N 413.905 5.077 0 50 HKAA Cc1cc2[nH]c(C(=O)O[C@H](C)C(=O)Nc3c(Cl)ccc(C)c3Cl)cc2s1 2325860648 ONHFBBOCQHBUNS-SNVBAGLBSA-N 411.310 5.337 0 50 HKAA COc1ccc(OCC(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1 985121 KITPEUDFZRICQJ-FDDCHVKYSA-N 402.494 5.053 0 50 HKAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1 1139840 ABOGBSWBGACBGA-HNNXBMFYSA-N 415.312 5.404 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](c3ccccc3)C[C@@H]2C)cc1OC 1142757 BSRMAOINXGBMTM-RXVVDRJESA-N 401.506 5.583 0 50 HKAA COC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1C)c1ccccc12 1166179 BWABJPFEGSGOCJ-UHFFFAOYSA-N 423.490 5.099 0 50 HKAA COc1ccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(Cl)cc2)cc1 1177579 YUTAUPGHICXHAH-UHFFFAOYSA-N 421.802 6.412 0 50 HKAA CCOP(=O)(OCC)[C@H](Nc1ccc(Br)cc1)c1ccc(O)cc1 2810173 GPKLPSNUHWGDPV-KRWDZBQOSA-N 414.236 5.532 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2F)c(OC)c1 4011965 GWSVNZFGUZUIRX-QFIPXVFZSA-N 410.876 5.852 0 50 HKAA CCCCSCCSc1nn2c(SCCSCCCC)nnc2s1 4189085 HXLGPYAMINJICM-UHFFFAOYSA-N 422.736 5.437 0 50 HKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Oc2ccccc2)cc1 4543217 MPVNCBLATOWSTI-UHFFFAOYSA-N 422.695 6.457 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 4701958 VHFIXQLLOANMKU-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCCCC2 5092027 ZTKSVPYTXQOQJZ-UHFFFAOYSA-N 404.557 5.011 0 50 HKAA [O-][n+]1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 5685093 JSUONGMRASFOJD-UHFFFAOYSA-N 415.516 5.657 0 50 HKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1OC 6048330 HCTZOJSRSXFYLI-SQJMNOBHSA-N 400.478 5.336 0 50 HKAA c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCC4)CC2)cc1 13863628 ATHZIFFSGSWIAU-UHFFFAOYSA-N 412.581 5.347 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 36371741 AWYDNKRGSOPYQB-BPRSHLBVSA-N 400.691 7.779 0 50 HKAA CCc1ccc(C2=NN3[C@H](c4ccc(OC)c(OC)c4)Oc4ccccc4[C@H]3C2)cc1 245309983 GPGFCWKFTBXKQU-GJZUVCINSA-N 414.505 5.509 0 50 HKAA 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 257359106 YMMFNKXZULYSOQ-KPUMXAMSSA-N 420.678 5.554 0 50 HKAA Cc1nc(NC(=O)[C@H]2C[C@H]2c2cccs2)sc1-c1nc(-c2cccs2)no1 1857798675 WDPNBNZKMQYBOU-MNOVXSKESA-N 414.537 5.034 0 50 HKAA O=C(N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Cl 1857800285 LTGLSWLNNODHAJ-AWEZNQCLSA-N 413.515 5.499 0 50 HKAA CN(C(=O)NCc1cccc(Cl)c1)[C@H]1CCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875305848 KJSVLQRHJWHDGU-MOPGFXCFSA-N 410.867 5.837 0 50 HKAA Cc1coc(-c2ccc(C)c(NC(=O)c3cc4c(C)c(Br)ccc4[nH]3)c2)n1 2325823165 ICIXDKPAXGYOMD-UHFFFAOYSA-N 424.298 5.763 0 50 HKAA Cc1nc(Oc2ccc(NC(=O)c3ccccc3)cc2)c2c3c(sc2n1)CCC3 628522 ZRNCCOIEHYSHMT-UHFFFAOYSA-N 401.491 5.533 0 50 HKAA Cc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)no1 703820 QZUQFXBKJLNLDA-UHFFFAOYSA-N 406.445 5.513 0 50 HKAA c1ccc(-c2noc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)n2)cc1 717328 ZYBZBOQCAJQDBE-UHFFFAOYSA-N 410.502 6.086 0 50 HKAA COc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1cccs1 1070342 NAXZMPFJPZRMCY-UHFFFAOYSA-N 421.305 5.568 0 50 HKAA CSc1nc2c(c(=O)n1CCc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 1834333 MSBHFLLZCNTNOL-UHFFFAOYSA-N 416.590 5.633 0 50 HKAA biogenic O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc2ccccc2c1 2292841 UESXYFQTTAUPJA-UHFFFAOYSA-N 406.437 5.875 0 50 HKAA biogenic CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC 2830125 HAFJTYMZBSHRBH-LLVKDONJSA-N 411.354 5.642 0 50 HKAA CSc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 2867617 AHRDOMRGAQTSKB-UHFFFAOYSA-N 414.486 5.605 0 50 HKAA COc1c(C(=O)Nc2ccccc2OC(F)F)cc2ccccc2c1Br 2884809 YOUHQDVWHVQLLT-UHFFFAOYSA-N 422.225 5.465 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1cccc3ccccc13)Nc1ccccc1-2 2911338 XPFGXHXDVKVDFE-NRFANRHFSA-N 400.507 5.697 0 50 HKAA COc1cccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)c1 4708222 BHYIEPVRXGYDMV-UHFFFAOYSA-N 414.296 5.491 0 50 HKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCc2c(C)noc2C)c1 12314829 CHPWPHICHGASAE-AREMUKBSSA-N 413.521 5.188 0 50 HKAA O=C(CCC1CCN(Cc2cccs2)CC1)N1CCC(Cc2ccccc2)CC1 12595202 OUIMWSJQICNBKE-UHFFFAOYSA-N 410.627 5.222 0 50 HKAA O=C(Nc1cccc2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19597053 XKGUYRWNNMXUQO-UHFFFAOYSA-N 421.544 5.779 0 50 HKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccccc3Cl)C[C@H]12 253498627 XRVKATFJHJNMOP-RIHIDXGZSA-N 413.001 6.018 0 50 HKAA CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1Cl 1074806 KEFDVASTUCAXLF-UHFFFAOYSA-N 422.337 5.255 0 50 HKAA COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CSc1nc2ccccc2s1 1154231 AFXLHBRQFXVKKF-CQSZACIVSA-N 412.580 5.716 0 50 HKAA CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1csc(CC)c1 2111510 HTRQVHQJDDMIHQ-AWEZNQCLSA-N 413.564 5.953 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 2311375 QIDBKIJTUTZFOP-YCRPNKLZSA-N 411.332 6.586 0 50 HKAA COc1cc(C)c(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)cc1C 4758007 CPASLHFFVTVFTJ-UHFFFAOYSA-N 412.489 5.136 0 50 HKAA Cc1ccc(NC(=O)O[C@@H]2CCCC[C@@H]2C)cc1NC(=O)O[C@H]1CCCC[C@H]1C 4774877 VWJAMOYXRAVDFS-NLEAXPPASA-N 402.535 6.249 0 50 HKAA CCCCOc1cccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1 6146647 RGRFIEVMKFNFCM-UHFFFAOYSA-N 421.884 5.974 0 50 HKAA CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 12411746 SJFIJCZSPIFPCZ-DEOSSOPVSA-N 424.504 5.363 0 50 HKAA CC(C)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 25576675 FUJUJDABVWGXFE-FYYLOGMGSA-N 421.338 6.128 0 50 HKAA Cc1ccc(-c2nc(C)c([C@H](C)NC(=O)Cc3c(C)[nH]c4ccccc34)s2)cc1 170623103 GSUSRLKDBSANHM-INIZCTEOSA-N 403.551 5.637 0 50 HKAA COc1ccc([C@@H](C)NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1F 222008720 AHDJIKQYIDQCOH-WSACYYNKSA-N 424.354 5.136 0 50 HKAA COc1ccc(C2=NN3[C@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 248252394 QDYWNRZXNRZJDX-URXFXBBRSA-N 418.880 5.101 0 50 HKAA CSCC[C@H](NC(=O)C[C@@H](c1ccsc1)n1cccc1)c1nc2ccccc2[nH]1 263588307 RQIZBUKDSBDOPS-PMACEKPBSA-N 424.595 5.016 0 50 HKAA O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc(-c2ccc(Cl)cc2)on1 1775975346 HNDBXPAZZLQSKU-UHFFFAOYSA-N 422.843 5.856 0 50 HKAA O=C(O[C@H](c1ccccc1)C1CCCCC1)[C@@H]1CCCn2cc(C(F)(F)F)nc21 1875342776 GPSXVSJAIJQPSX-IEBWSBKVSA-N 406.448 5.644 0 50 HKAA Clc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2cccs2)N2N=CNC2=N3)cc1 632208 UAVXBZLONFHMJJ-RTWAWAEBSA-N 418.909 5.206 0 50 HKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1nc(-c2ccccc2)cs1 854344 GOCHUQCXRYFVHY-UHFFFAOYSA-N 400.459 5.428 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc4ncccc34)c3ccccc3n2)cc1 987277 HDGQNCRNASOQEB-UHFFFAOYSA-N 405.457 5.711 0 50 HKAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073994 RRHFXYFOHQRYMC-QFIPXVFZSA-N 413.908 5.758 0 50 HKAA CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)ccn3)n2)c1 2389330 QMABMHJGSFUTPF-UHFFFAOYSA-N 401.598 7.098 0 50 HKAA O=C(N[C@H](C(=O)O)c1ccccc1Cl)OCC1c2ccccc2-c2ccccc21 2511445 JXDNNHWVILUHSO-NRFANRHFSA-N 407.853 5.004 0 50 HKAA CC(C)N(C(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12)C(C)C 2773954 CKMRRZXKDNLDRJ-UHFFFAOYSA-N 411.343 5.923 0 50 HKAA O=C(Nc1ccc2c(c1)CCC2)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 2798959 RGARPOWKRKBLFZ-UHFFFAOYSA-N 405.347 5.156 0 50 HKAA O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccccc1F 3000080 RERQNZXWGFOWBB-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA C/C=C(/CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 3201343 OSELKOCHBMDKEJ-WVZVQPEISA-N 412.702 7.945 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccc(OC(C)C)c4)c3)oc2c1 4821255 JACGDKJOAVDAHD-UHFFFAOYSA-N 420.896 6.496 0 50 HKAA CN(CC[C@@H]1CCCCO1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 12072661 IQZYUDROTBAZGH-IBGZPJMESA-N 412.917 5.103 0 50 HKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccc(OC)c4)=NN32)cc1 12195605 LHKPYFXPEGBTQL-ISKFKSNPSA-N 420.896 5.600 0 50 HKAA CCOc1ccc2ccccc2c1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O 15010420 CGJTUOIILYFPKJ-BKUYFWCQSA-N 407.466 5.614 0 50 HKAA CCCCCc1cc(F)c(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)c(F)c1 148384449 YJTVTGHPLYVLAX-UHFFFAOYSA-N 402.528 7.717 0 50 HKAA CCC[C@@H](CNC(=O)c1cc(=O)c2cc(Cl)c(C)cc2o1)c1ccc(F)cc1 227154974 SLDKAGWASXVSGJ-HNNXBMFYSA-N 401.865 5.208 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257355871 DDJMOMHMVFXEQF-IJAAUEIQSA-N 400.691 7.923 0 50 HKAA COc1ccccc1[C@H]1C2=C(O)N(C(C)=O)CC2=Nc2cccc3c2c1cn3C(C)C 409414154 PLFLSIQXPJVJTC-JOCHJYFZSA-N 415.493 5.081 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3nc4ccccc4s3)c3ccccc3n2)c1 997095 LTFMFZZHUKXPMV-UHFFFAOYSA-N 411.486 5.772 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)c(OC)c1 1002430 BXKXYWHJXHBEKM-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA Cc1ccnc(NC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)c1 1200810 RIAONAZVPPQGOW-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1 1552908 DCCSDBARQIPTGU-HSZRJFAPSA-N 411.586 5.381 0 50 HKAA biogenic,fda CCSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCCC1)Cc1ccccc1-2 1835136 IQRSYESZOOBQCG-UHFFFAOYSA-N 408.611 5.971 0 50 HKAA biogenic Cc1ccc(-c2cc(C(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c3ccccc3n2)cc1C 2089028 WHAXLXYWXRZUNB-DYESRHJHSA-N 400.566 6.463 0 50 HKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 2135443 UWYFKMINTMSCBR-UHFFFAOYSA-N 403.551 5.855 0 50 HKAA COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c(OC)cc1Cl 2142135 SDJISZDKZJBTNV-UHFFFAOYSA-N 407.253 5.226 0 50 HKAA O=S(=O)(NCCCCCCc1ccccc1)c1cccc2c(Cl)cccc12 2169915 YUXMTDYHFPRPLG-UHFFFAOYSA-N 401.959 5.575 0 50 HKAA aggregator,in-vitro CC(=O)c1cccc(NC(=O)Nc2c(C)nn(Cc3c(F)cccc3Cl)c2C)c1 2856067 VPLXDTULFLQBGL-UHFFFAOYSA-N 414.868 5.187 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](c1ccccc1)O2 4309673 BIGXTADTKUVWKZ-FXAWDEMLSA-N 411.324 5.753 0 50 HKAA CC(C)c1ccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)cc1 4794412 WHEXVGQIHXDZJU-UHFFFAOYSA-N 418.536 7.708 0 50 HKAA CCC(=O)Oc1ccc(Cl)cc1/C=C/c1ccc2cccc(OC(=O)CC)c2n1 5013664 PNFQFRLAZOZTCA-FMIVXFBMSA-N 409.869 5.689 0 50 HKAA CCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 5820642 SHEFBWFSFKJWBK-UHFFFAOYSA-N 410.450 7.454 0 50 HKAA CCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(Cl)cc1Cl 6265234 ZMQIKALRCJXHEP-PSLIRLAXSA-N 400.331 5.031 0 50 HKAA O=C1S/C(=C\c2ccc(Sc3ccccc3)o2)C(=O)N1c1ccc(Cl)cc1 8438822 GOHANGVPDXLGIL-ATVHPVEESA-N 413.907 6.325 0 50 HKAA COc1ccccc1C(=O)Nc1cc2c3c(c1)[C@@H]1CCC[C@@H]1CN3C[C@H]1CCC[C@H]21 17887477 DKJZTZCRPBGKCN-LFGUQSLTSA-N 402.538 5.549 0 50 HKAA c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1 35635577 MZYDBGLUVPLRKR-UHFFFAOYSA-N 408.504 7.881 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)Br)[C@H]1CC[C@H]2OC(=O)c1ccccc1 257348637 HKZMXCLHDQFECZ-SEAVYNHRSA-N 419.359 5.171 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CCCCO2 1857524306 CPAQRVPTPVTARH-NTGSIJOBSA-N 400.603 5.468 0 50 HKAA O=C(N[C@H]1CCCC[C@H]1NC(=O)c1cccc2ccccc12)c1cccc2ccccc12 636960 SHDJQUJGDPEXFA-WMPKNSHKSA-N 422.528 5.464 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1Br 1123583 KFVHOFPQWUSGHD-UHFFFAOYSA-N 418.143 5.191 0 50 HKAA Clc1ccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1 2408059 ZRFORSARTSOKGR-UHFFFAOYSA-N 406.942 5.338 0 50 HKAA Cc1cccc2c(C(=O)Nc3nccs3)cc(-c3cccc(Br)c3)nc12 2867657 IUAHMRMTSJALNM-UHFFFAOYSA-N 424.323 5.682 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cc(Cl)ccc4Cl)c3C)nc2c1 3001398 IPPWDXCAWPEKPE-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA O=C(COc1ccccc1)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2 3002535 WROQMZQIIZRPON-UHFFFAOYSA-N 420.534 5.287 0 50 HKAA CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)COc2ccc(Cl)cc2Cl)cc1 3626521 QFRBYLDZVLBHOF-QGZVFWFLSA-N 424.324 5.002 0 50 HKAA Clc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1 4201898 INFYAOPXWAMCGM-DHIUTWEWSA-N 412.880 5.144 0 50 HKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1 4311735 FSUWUULUSKOAJS-YLJYHZDGSA-N 401.318 6.297 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(OC(C)C)c4)c3)nc2c1 4676477 DMQMADBLYZXMPT-UHFFFAOYSA-N 420.896 6.496 0 50 HKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)cc1 11995745 CDJVKTSVBOVXRX-OAQYLSRUSA-N 406.551 5.396 0 50 HKAA COc1cccc2cc([C@H](C)NC(=O)c3c(C)nn(C)c3Sc3ccccc3)oc12 170596704 AKJSFVCDCSACOC-AWEZNQCLSA-N 421.522 5.126 0 50 HKAA Cc1cccc([C@H]2CC(c3ccco3)=NN2C(=O)c2cccc(Br)c2)c1 225515514 VSHQLFGMYIOZIP-LJQANCHMSA-N 409.283 5.342 0 50 HKAA CCOc1ccc(N2C[C@@H](c3nc4ccccc4n3Cc3ccccc3)CC2=O)cc1 808036 RXYRWLVKPPQDOE-FQEVSTJZSA-N 411.505 5.004 0 50 HKAA Cc1ccc(-c2nnc(SCC(=O)n3c4c(c5ccccc53)CCCC4)o2)cc1 1103179 SJBQUHVHBINDJN-UHFFFAOYSA-N 403.507 5.311 0 50 HKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 1114522 ZDRDJHQYRHPDDD-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA CCOc1cc(C(=O)Nc2ccccc2C(F)(F)F)ccc1OCc1ccccc1 2170394 BSHICHSMPWUXJW-UHFFFAOYSA-N 415.411 5.935 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 2776408 IFFSYWZZTIDHKA-UHFFFAOYSA-N 409.766 5.728 0 50 HKAA CCCNC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CC[C@@H](C(C)(C)C)C2 2994753 SIVJWOOEWUHDIK-OAHLLOKOSA-N 416.562 5.430 0 50 HKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 4178533 KMAMZQZZIXEMST-LJDFAXCJSA-N 424.544 6.505 0 50 HKAA CCOC(=O)c1c(NC(=S)N2CCCC[C@H]2CC)sc2c1CCCCCC2 6603560 QQYOWVGAKBVBJI-OAHLLOKOSA-N 408.633 5.545 0 50 HKAA CCc1c(C)nc2sc(C(=O)Nc3ccc(Br)cc3)c(N)c2c1C 13284522 BCQMOFAOSQLXEH-UHFFFAOYSA-N 404.333 5.073 0 50 HKAA Cc1cccc(Cn2c(=O)c(CN[C@@H](C)c3csc(C)n3)cc3ccc(C)cc32)c1 14982978 WNZPUDNIDTZOMB-SFHVURJKSA-N 417.578 5.282 0 50 HKAA CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC[C@@H]1C 43763372 NOGVPUGKGCXXCZ-MZBJOSPHSA-N 402.534 5.783 0 50 HKAA CC(=O)OC/C=C1/CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253596921 YARSPKDZIPZAQS-WOOCJQFESA-N 400.559 5.370 0 50 HKAA O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415686 XKRRRAJQXDSQMK-MRXNPFEDSA-N 424.397 5.720 0 50 HKAA O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1cccs1 1857798509 KQJRITAUJSVJKB-IRXDYDNUSA-N 402.475 5.489 0 50 HKAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1ccc(F)cc1)c1ccccn1 1857798543 MJJMCLAIVKHBFH-UHFFFAOYSA-N 407.832 5.376 0 50 HKAA O=C(O[C@@H]1CCC[C@@H]1Cc1ccc(Cl)cc1)c1cc(C2CC2)nc(C(F)(F)F)c1 1875343194 FTFBLGANZUCDQN-DNVCBOLYSA-N 423.862 6.199 0 50 HKAA CCOc1ccc(Oc2c(C)oc3cc(OCc4ccccc4)ccc3c2=O)cc1 628079 XLFKMMNPDKWAKN-UHFFFAOYSA-N 402.446 5.871 0 50 HKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc(F)cc2)C[C@H]1C 898853 LFRQTWSWOWCILZ-OSPHWJPCSA-N 402.469 5.359 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)c(C)c1 1057788 PCLGDWOCMUAILB-UHFFFAOYSA-N 416.477 5.452 0 50 HKAA O=C(NC(=S)Nc1cccc2ncccc12)c1ccc(-c2cccc(Cl)c2)o1 1065409 BBJQUENXOORQDU-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA CC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12)c1ccccc1 1073334 FTFXFJVCWAMPOE-FQEVSTJZSA-N 401.897 5.831 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1cccc(F)c1 1094948 AMPPWMFHJHXYNR-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA Cn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1cccs1 1140708 QKIVUKASSOEDPJ-UHFFFAOYSA-N 418.632 5.130 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)sc2c1 1200166 HYGAQDLRZIPATO-UHFFFAOYSA-N 404.944 5.155 0 50 HKAA CCOc1ccc(-n2c(SCc3ccc(C)cc3)nnc2-c2cccnc2)cc1 1305574 BHOAOCCLIVGOOI-UHFFFAOYSA-N 402.523 5.329 0 50 HKAA Cc1cc(OCC(=O)c2ccc(-c3ccccc3)cc2)c2c3c(c(=O)oc2c1)CCC3 1902678 NLQLLZQPLAZRST-UHFFFAOYSA-N 410.469 5.519 0 50 HKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c(C)c3)c3cccc(C)c3n2)cc1 2079518 ZOAKUXOXLUYHBS-UHFFFAOYSA-N 423.512 6.175 0 50 HKAA CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2239961 MBHXBPVOEJLBGK-UHFFFAOYSA-N 402.563 5.439 0 50 HKAA biogenic Cc1ccc(/C=C2\Sc3nnc(C(F)(F)Cl)n3N=C2c2ccccc2)s1 2782737 IOTCBURNFXOKNK-LCYFTJDESA-N 408.886 5.335 0 50 HKAA Cc1ccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1Cl 4542710 HBZYOFIDYKKQIQ-UHFFFAOYSA-N 418.718 6.242 0 50 HKAA Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(O)c1 6718826 GRGYFHNWICGOLR-UHFFFAOYSA-N 412.493 5.151 0 50 HKAA in-vitro Cc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3cnc4ccc(C)cc4c32)cc1 8605849 UUXQJKDAGDEQKI-UHFFFAOYSA-N 424.479 5.646 0 50 HKAA Cc1c(CN2CCC[C@H](CNC(=O)c3cccc4ccccc34)C2)[nH]c2ccccc12 11843798 MBUOMMBMPPBSAH-HXUWFJFHSA-N 411.549 5.272 0 50 HKAA Cc1cc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)ccc1Cl 17179623 UXUHWRSIFPZWTR-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H](C)[C@@H]4[C@H]5CC[C@H]6C[C@@H](C5)C[C@H]64)[C@H]3C=C12 252694867 QYESPJZMQFTGIX-YIAVFGDJSA-N 411.630 5.351 0 50 HKAA biogenic C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253498281 WQLVFSAGQJTQCK-KAWOMRLCSA-N 414.630 5.714 0 50 HKAA O=C1C[C@@H](c2cccc3cccnc23)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415646 VKIAMRBOIODRGO-NRFANRHFSA-N 421.475 5.851 0 50 HKAA Cc1ccc(OCc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)cc1C 1772491465 AVOZAGFTIVKRGI-UHFFFAOYSA-N 411.332 6.587 0 50 HKAA COC(=O)c1ccc(CN2C[C@H](c3ccccc3)c3ccccc32)cc1Br 1875343447 JCIPOSXIEPKRSD-HXUWFJFHSA-N 422.322 5.388 0 50 HKAA C[C@H]1CC[C@@H](CNC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)Cc2ccccc21 1875352528 KJRMOQISLBAAFX-ZWKOTPCHSA-N 410.521 5.063 0 50 HKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1O 2325825371 NRGMWOOELUUNCN-OAQYLSRUSA-N 414.288 5.153 0 50 HKAA CCc1ccccc1NC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1 650781 KLHJVJPYQLEHCE-UHFFFAOYSA-N 417.456 5.456 0 50 HKAA CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc(C(C)=O)c1C 651612 POZMEXNEVHEEGS-UHFFFAOYSA-N 421.518 5.206 0 50 HKAA O=C(NC1=NCCS1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 695892 NKMUQQDSMLRQDY-UHFFFAOYSA-N 402.306 5.041 0 50 HKAA O=C(CCN1CCCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 872565 LPARPXDCBOPQTC-UHFFFAOYSA-N 406.473 5.711 0 50 HKAA COC(=O)c1ccc(COc2cc(C)cc3oc(=O)cc(-c4ccccc4)c23)cc1 1108015 VJEQXMQCRBHFMO-UHFFFAOYSA-N 400.430 5.134 0 50 HKAA biogenic COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 1157537 NVJQTDPBWGLBRT-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccccc4)nc3c2)c1 1171072 OILNJMAPBRMRMR-UHFFFAOYSA-N 417.490 5.020 0 50 HKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 1202669 FTUILCMBHLVKFG-UHFFFAOYSA-N 410.832 5.938 0 50 HKAA CC(C)n1c2ccccc2c2nnc(SCc3cccc(C(F)(F)F)c3)nc21 2191641 QHZZTBRWBXRULW-UHFFFAOYSA-N 402.445 5.872 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(CSc3ccccc3)o2)sc(C)c1C 2708435 GMMYMMWZLSOARU-UHFFFAOYSA-N 415.536 5.679 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1C 2848584 HJLQPORZCNRJTO-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA CCOc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccncc2)cc1 2865832 NVXAYLACQLYPIO-RMKNXTFCSA-N 414.534 5.534 0 50 HKAA CCSc1nnc2c(n1)O[C@@H](c1c(OC)ccc3ccccc13)Nc1ccccc1-2 2906349 UGNBTAZJBYSGRS-NRFANRHFSA-N 416.506 5.316 0 50 HKAA CC1(C)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 5499987 ZPSLDIAENUSYCF-FQEVSTJZSA-N 407.311 5.882 0 50 HKAA O=C(C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)c1ccccc1)NCc1ccccc1 5647127 LLBHQKGAELZPKL-OAQYLSRUSA-N 414.534 5.012 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2C[C@@H]1C 5948077 IVSLYVGOMOBTLV-HNNXBMFYSA-N 422.575 5.740 0 50 HKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2cc4ccccc4o2)CC3)cc1 11995744 CDJVKTSVBOVXRX-NRFANRHFSA-N 406.551 5.396 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@H]1c1nccn1C 12316306 RRQUVHHXQSWBMP-SFHVURJKSA-N 404.436 5.130 0 50 HKAA NC(=O)c1c(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCC2 16385150 XZDHBVYQFZXRKP-UHFFFAOYSA-N 421.305 5.155 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C[C@H](C)C[C@@H](C)C1 17090847 VDEGZFHCLSXFHT-HZPDHXFCSA-N 416.612 5.190 0 50 HKAA CCCCN(C)C(=O)c1nc2ccccn2c1CN[C@H]1CCCC[C@@H]1c1ccccc1 207703544 PWQMARARBFDSEX-YADHBBJMSA-N 418.585 5.022 0 50 HKAA CCOc1ccc(Nc2ncccc2C(=O)Nc2cccc(CN3CCCC3)c2)cc1 1875328990 WOKGOVVYIDFRIF-UHFFFAOYSA-N 416.525 5.072 0 50 HKAA C[C@@H]1CN(Cc2csc(Cc3ccccc3)n2)Cc2cc(Br)ccc21 2325828739 PVIUJEFCRXSMEN-OAHLLOKOSA-N 413.384 5.616 0 50 HKAA S=C(c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)N1CCOCC1 632008 JJODEIUYYRYWCX-UHFFFAOYSA-N 405.350 5.004 0 50 HKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccccc2F)CC1 671071 JSCWHTJOGBHAQP-UHFFFAOYSA-N 411.480 5.003 0 50 HKAA CC(C)COC(=O)[C@@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 950733 AIBQYNGRTFEVDQ-CQSZACIVSA-N 416.857 5.205 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 997367 BPSKGNYMTXPIOZ-SNVBAGLBSA-N 411.285 5.662 0 50 HKAA Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1 1070044 WYQMPIJBFWMFSF-UHFFFAOYSA-N 412.873 5.290 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cc2ccccc2o1 1175944 QXPLLXIKXFPFNV-UHFFFAOYSA-N 413.458 5.368 0 50 HKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2SCc2ccccc2)cc1 1902964 PNXNKIIVIUSSPP-UHFFFAOYSA-N 421.543 5.775 0 50 HKAA O=C(Nc1ccc(Cc2ccc(NC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1 2131985 POOZYJZMIZMPRM-UHFFFAOYSA-N 418.581 6.315 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)c(Cl)c1 2145272 GSFFSRPLXMCXPD-UHFFFAOYSA-N 422.381 5.419 0 50 HKAA CCOP(=O)(OCC)O/C(=C/Br)c1ccc(Cl)cc1Cl 2574216 ORDKAVSHIKNMAN-XYOKQWHBSA-N 404.024 5.884 0 50 HKAA in-vitro O=C(O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1 2869503 WVQVDPOQZOIJJY-UHFFFAOYSA-N 424.831 5.806 0 50 HKAA aggregator Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)sc2c1 2982762 XTHJYSXAWUDVAO-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA O=C(O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1ccc(Cl)cc1Cl 3883497 BIGGWCFMLOZZEV-RTBURBONSA-N 404.293 5.301 0 50 HKAA COc1cccc(-n2c(/C=C/c3c(C)[nH]c4ccccc34)nc3ccccc3c2=O)c1 4673361 PXQXPSGWEIRZCR-CCEZHUSRSA-N 407.473 5.354 0 50 HKAA Cc1ccc(C)c(C(=O)N2CCC[C@@H](c3ncncc3-c3ccccc3Cl)C2)c1 12100104 RSVCZEGXHBCBIQ-GOSISDBHSA-N 405.929 5.434 0 50 HKAA Cc1nonc1[C@@H]1CCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C 19334841 JCWRTUNAFXCEGD-QFIPXVFZSA-N 400.482 5.346 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCN(c2ccccc2Cl)CC1 55325061 NFWDPIDLBKXJJN-UHFFFAOYSA-N 402.325 5.279 0 50 HKAA O=C(NC[C@H](c1ccccc1)C(F)(F)F)c1ccccc1SCc1cscn1 170600839 FVCGZLYROJFYMX-QGZVFWFLSA-N 422.497 5.511 0 50 HKAA Cc1ccccc1-n1c(-c2ccc(Cl)cc2)cnc1SCc1c(C)cnn1C 1875334129 ZOWFMGGFZBSMJE-UHFFFAOYSA-N 408.958 5.835 0 50 HKAA O=C(c1ccccc1)n1c(SC[C@H](O)c2ccc(Cl)cc2)nc2ccccc21 637314 VIJOGUJAUQZYPP-FQEVSTJZSA-N 408.910 5.204 0 50 HKAA O=C(/C=C/c1ccc2c3c(cccc13)CC2)OCC(=O)c1ccc(Br)cc1 713460 PPBOMHAFKFTLNV-JLHYYAGUSA-N 421.290 5.140 0 50 HKAA COc1ccc(C(=O)[C@H](OC(=O)c2cc3ccccc3cc2O)c2ccccc2)cc1 990818 FRRMGFANZCQCSG-RUZDIDTESA-N 412.441 5.335 0 50 HKAA CCCCCc1ccc(-c2coc3c(C)c4oc(=O)cc(-c5ccccc5)c4cc23)cc1 2109549 VGBNOSAVEGWDHI-UHFFFAOYSA-N 422.524 7.914 0 50 HKAA biogenic CCOc1ccc(-n2c(SCc3ccc(F)cc3)nc3ccccc3c2=O)cc1 2259193 SZJRAYAMWFUBTF-UHFFFAOYSA-N 406.482 5.216 0 50 HKAA CCSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 2318459 UHHKMLFKHFSOIA-GOSISDBHSA-N 424.610 5.520 0 50 HKAA biogenic O=C(/C=C/c1cccc(Oc2ccccc2)c1)Nc1ccc(Oc2ccccc2)cc1 2521025 LHLQKDZFTSMJAD-XMHGGMMESA-N 407.469 6.923 0 50 HKAA Clc1ccc(Cl)c(CSc2nnc(-c3ccc(Br)cc3)o2)c1 2895547 AUROLXNMTYXBOC-UHFFFAOYSA-N 416.127 6.098 0 50 HKAA COc1cccc(OC)c1OCCCCOc1c(Cl)cc(Cl)cc1Cl 2986850 ZPEPQWUDZMODCT-UHFFFAOYSA-N 405.705 5.902 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 4309620 DSVYKWHOBBCSNO-LJQANCHMSA-N 413.315 5.272 0 50 HKAA CCc1ccc(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)nc1 12075263 KVXNSMJIQAAJFL-UHFFFAOYSA-N 418.491 5.373 0 50 HKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccc(F)cc4)nc32)c1 20604509 RDRUIEQYOTYVSL-UHFFFAOYSA-N 413.424 5.495 0 50 HKAA Cc1ccccc1-c1ncc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)cn1 55359925 OVWLHCTXVBHGQA-FQEVSTJZSA-N 405.929 5.200 0 50 HKAA Cc1nc(SCC(=O)Nc2ccc(Br)cc2Cl)c2ccccc2n1 247949909 JWVURTYZGPWKFG-UHFFFAOYSA-N 422.735 5.085 0 50 HKAA CN1c2ccccc2C(=O)N(c2ccccc2Cl)[C@@H]1c1ccc(F)cc1C1CC1 2325817709 OZLLXTGFKYLBDI-HSZRJFAPSA-N 406.888 6.152 0 50 HKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)c(Cl)c3)c3ccccc3n2)o1 995736 SXJUTPIRPWWYFW-UHFFFAOYSA-N 411.288 6.040 0 50 HKAA COc1cc(NC(=O)c2ccc(CSC3CCCCC3)cc2)cc(OC)c1OC 1084495 ZZXWTXRSGBDHHY-UHFFFAOYSA-N 415.555 5.531 0 50 HKAA O[C@H](c1ccccc1)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1 1150997 QWNKCARKUQLIOD-HXUWFJFHSA-N 407.926 5.295 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3ncccc3o2)c1 1185370 SEOHDSZGYYTVSM-VQHVLOKHSA-N 410.260 5.849 0 50 HKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCCOc1ccccc1F 1789271 OULNGBFMXOQNPK-UHFFFAOYSA-N 422.887 5.715 0 50 HKAA O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)C(c1ccccc1)c1ccccc1 1972168 FAMQIDAAORDTNK-UHFFFAOYSA-N 422.436 5.791 0 50 HKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1cc(Br)ccc1Cl 2811051 JDUVJHDPCZJVNR-UHFFFAOYSA-N 401.691 5.341 0 50 HKAA COc1ccccc1-c1cccc(-c2ccccc2OC)c1I 3121935 HVYCVAFNBSDPMP-UHFFFAOYSA-N 416.258 5.642 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1ccc(Cl)cc1 4739308 ZVQUPDVXQCCMTP-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccc(Cl)c(C)c3n2)cc1 6489951 OANTXUNXBRBUEZ-UHFFFAOYSA-N 406.957 6.442 0 50 HKAA CC(C)(C)C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12386500 NORHRGBEBFFLNW-IBGZPJMESA-N 403.526 5.058 0 50 HKAA O=S(=O)(NC1CCCCCCCCCCC1)c1ccc(Br)s1 17087890 JXTLWJSWEDOQDS-UHFFFAOYSA-N 408.427 5.462 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(F)c1)N(CCCc1ccccc1)CC2 22022989 SHXRSKZZJYKRPW-AREMUKBSSA-N 405.513 5.423 0 50 HKAA CCC[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN12 25558833 GPOHDEGIIXLODR-IEBWSBKVSA-N 405.723 5.772 0 50 HKAA Brc1ccc(Oc2ccc(Br)c(Br)c2)cc1 38845856 YALAYFVVZFORPV-UHFFFAOYSA-N 406.899 5.766 0 50 HKAA biogenic O=C(N[C@@H]1CC[C@H](C(=O)O)c2ccccc21)OCC1c2ccccc2-c2ccccc21 43828270 JEVWENZFSHWYMJ-LADGPHEKSA-N 413.473 5.228 0 50 HKAA in-vitro CCCN(C)C(=O)c1ccc(-c2ccc3[nH]c(O)c(-c4cccs4)c(=O)c3c2)cc1 2356151185 WCYULCUWABEMKT-UHFFFAOYSA-N 418.518 5.111 0 50 HKAA COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 641804 HPYRQJQOBVOVDK-UHFFFAOYSA-N 401.098 5.110 0 50 HKAA CCc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(Cl)cc2Cl)cc1 1139864 CGTIVBLBZPWQGB-UHFFFAOYSA-N 421.353 5.176 0 50 HKAA C[C@@H](CCc1ccccc1)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 2590719 IDEBLGSCOMNVRF-HNNXBMFYSA-N 418.566 5.524 0 50 HKAA O=C(Nc1ccc(Cl)cn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 2752446 CJSIWOZLSPSOBJ-UHFFFAOYSA-N 407.684 5.873 0 50 HKAA Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCCCC1 4538783 UVRVHKYLWDCICN-UHFFFAOYSA-N 418.653 5.891 0 50 HKAA Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Cl)ccc3n2)c(C)c1 6613386 ZDXGPHBUPLFSIS-UHFFFAOYSA-N 401.897 5.497 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3)s2)c1 8913944 XVKZVDMKLCAAFG-UHFFFAOYSA-N 420.947 5.278 0 50 HKAA CCn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1-c1ccccc1 17093192 IMUKDNNOOZOCJB-UHFFFAOYSA-N 422.535 5.110 0 50 HKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20604063 MLKVYBYITNEZLL-SECBINFHSA-N 413.852 5.764 0 50 HKAA O=C(NC1CCCC1)c1ccc(OC2CCN(Cc3cccs3)CC2)c(Cl)c1 55167025 NLSBHJARNDACHO-UHFFFAOYSA-N 418.990 5.117 0 50 HKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@H](O)C(C)(C)[C@H]1CC3 253534255 SJTFMDGEHLNPCA-VKSVYLIMSA-N 412.702 8.089 0 50 HKAA Cn1ncc(-c2ncc(C(F)(F)F)cc2Cl)c1NC(=O)c1ccccc1Cl 263639980 QYGUBQMNDYPRQQ-UHFFFAOYSA-N 415.202 5.060 0 50 HKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1cc(Cl)ccc1Cl 1875303850 QHBRMPZFPKXXNI-UHFFFAOYSA-N 417.239 6.388 0 50 HKAA CC(C)Nc1nc(OCC(F)(F)F)nc(N(c2ccccc2)c2ccccc2)n1 753742 RYGWOMGFXZKIFT-UHFFFAOYSA-N 403.408 5.103 0 50 HKAA biogenic COc1ccc(-n2c(SCCC(C)C)nc3sc4c(c3c2=O)CCC4)cc1 1191075 MAVJNPQXRHOCCT-UHFFFAOYSA-N 400.569 5.083 0 50 HKAA c1ccc(COc2ccc(Oc3nc(-c4cccnc4)nc4ccccc34)cc2)cc1 1801750 YQEFVFFCQNTFNO-UHFFFAOYSA-N 405.457 6.063 0 50 HKAA O=C(NC(=S)Nc1ccccc1Br)c1ccc(-c2ccccc2)cc1 2853112 TTZAJHZUYQQFBS-UHFFFAOYSA-N 411.324 5.243 0 50 HKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)c1 4548657 PCFIQNGAZXNMDX-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA CCSc1ccc(Cl)cc1NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)o1 4779443 POLVSYOYZCVZDT-UHFFFAOYSA-N 415.986 6.765 0 50 HKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(C(=O)O)c2)c(C(C)C)c1 6352204 YWDQAACORVYMSF-UHFFFAOYSA-N 403.544 5.556 0 50 HKAA CN(Cc1nccs1)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1 11753678 BDGNXAJEBRRWDS-UHFFFAOYSA-N 414.534 5.433 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1Cc1ccccc1 15767528 IHRNZBRHXCAOOP-BUHFOSPRSA-N 417.306 5.378 0 50 HKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nc2ccccc2n1C 19300387 QWOMWWCPRVREKX-HHHXNRCGSA-N 422.532 5.211 0 50 HKAA Oc1cccc([C@@H](O)CNCc2ccc(OCc3ccc(Cl)cc3Cl)cc2)c1 19922662 KXUGYUOPTUNPBG-QFIPXVFZSA-N 418.320 5.101 0 50 HKAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2c[nH]nc2-c2ccccc2)c1 20321568 QXYNEJWZHONXSB-HHHXNRCGSA-N 420.516 5.411 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c(C)c1 25582371 WMKWCSATMUZUNX-LADGPHEKSA-N 423.343 6.853 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257350354 WLHQSAYHIOPMMJ-FURWIKFQSA-N 401.679 6.326 0 50 HKAA COc1ccc(CO[C@@H]2C(=O)[C@@]3(/C=C\Sc4ccccc4)CC[C@H]2C3(C)C)cc1 257359162 YUEGLDHXFLCQPJ-UADLULQPSA-N 408.563 5.892 0 50 HKAA OC1(CNc2nc(-c3ccsc3)nc3scc(-c4ccccc4)c23)CCOCC1 301196047 NLNZLZHLYPVNQK-UHFFFAOYSA-N 423.563 5.040 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3ccccc3)C2=C1O 409415528 NUEZGTLWAVZDOE-QHCPKHFHSA-N 413.521 5.537 0 50 HKAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ccccc1N(C)C(=O)c1cccs1 952977290 PYRKFYIYJLYFGK-FQEVSTJZSA-N 421.566 5.423 0 50 HKAA C/C(=C\C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1)c1cccs1 1875290087 RKFLUWPZGKDLBA-ACCUITESSA-N 417.456 5.872 0 50 HKAA COc1ccccc1-c1ccc([C@H](C)N(C)C(=O)c2coc3cc(O)ccc23)cc1 1875335859 JKHJRBHBKSOZOF-INIZCTEOSA-N 401.462 5.647 0 50 HKAA O=S(=O)(N[C@@H](CCc1ccccc1)c1cccc(F)c1)c1sccc1C1CC1 1875343382 ZOSVKRQRAUICHB-NRFANRHFSA-N 415.555 5.417 0 50 HKAA COc1cc(F)c(F)cc1-n1nc([C@@H]2CC=CCC2)nc1-c1cnn2c(C)cccc12 2325839730 CNGQXXOBTCZKOF-OAHLLOKOSA-N 421.451 5.001 0 50 HKAA Cc1cc(NC(=O)c2csc(C3CCCCC3)c2)c(Cl)cc1Br 2325840936 YQOSDSICKSYYRU-UHFFFAOYSA-N 412.780 6.772 0 50 HKAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2cc(C(F)(F)F)cs2)c1 2325869295 HGJZIXVVAIMLBZ-UHFFFAOYSA-N 405.397 5.062 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(N3CCCC3)c(Cl)c2)cc1 1166725 JCCCNGCIGLJTJS-UHFFFAOYSA-N 401.963 5.190 0 50 HKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccco1 1205966 UEFXHGDTMJMAID-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA Cc1ccc(OCCSc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1 2824408 OJMKLLNQKZOHBW-UHFFFAOYSA-N 420.947 5.315 0 50 HKAA COc1cc(NC(=S)NCCSc2ccc(Cl)cc2)c(OC)cc1Cl 2835220 PZCKYJSNZODDNM-UHFFFAOYSA-N 417.383 5.089 0 50 HKAA Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cccc(Cl)c2Cl)n1 2877245 VNSFHWAQCFMLPJ-UHFFFAOYSA-N 404.322 5.490 0 50 HKAA Clc1cc2c(cc1[C@@H]1Oc3ccccc3[C@@H]3CC(c4cccs4)=NN31)OCO2 4361168 NHSMQRNRPUSFLX-KKSFZXQISA-N 410.882 5.373 0 50 HKAA COc1ccc(CSc2ncnc3c2sc2nc4c(cc23)COC(C)(C)C4)cc1 9042823 LUMXUADTSVBUFQ-UHFFFAOYSA-N 423.563 5.392 0 50 HKAA CCCc1nc2cccnc2n1C1CCN(Cc2cccc(C(F)(F)F)c2)CC1 11912250 JYWZSPHMSSBMDT-UHFFFAOYSA-N 402.464 5.240 0 50 HKAA CC[C@H](C(=O)Nc1ccccc1NC(=O)[C@H](CC)c1ccccc1)c1ccccc1 16225843 KADTYUNLWFGNCD-SZPZYZBQSA-N 400.522 5.951 0 50 HKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21 20604234 QHLLUAFIMJXKAF-SNVBAGLBSA-N 421.469 5.047 0 50 HKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576828 UZMDSMZHXIQDKE-XNMGPUDCSA-N 406.485 6.091 0 50 HKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1Cc1ccccc1 169293310 OQVMVLUBYGJINS-PHIRODEFSA-N 417.508 5.106 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccnc(SC)n1 169745203 PTONZGYJJBJAGZ-UHFFFAOYSA-N 415.235 5.255 0 50 HKAA Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(Sc3nncs3)cc2)c(C)c1C 170627792 YPDNYRWPKQMQRE-UHFFFAOYSA-N 419.597 5.032 0 50 HKAA COc1cc(F)ccc1NC(=O)N1CCSC[C@@H]1c1cccc(C(F)(F)F)c1 225411578 SSNGMAQWCWJKPC-MRXNPFEDSA-N 414.424 5.175 0 50 HKAA Cc1ccc(N(Cc2ccco2)C(=O)c2sc3ccccc3c2C(=O)O)cc1C 2325866897 DHEUNCHGXCBZFW-UHFFFAOYSA-N 405.475 5.656 0 50 HKAA COc1cc([C@H](O)c2nc3ccccc3n2C(C)C)ccc1OCc1ccccc1 860992 DIEFLMVBXUBCFO-DEOSSOPVSA-N 402.494 5.287 0 50 HKAA O=c1oc2cc(OCc3ccc(F)cc3)ccc2cc1-c1nc2ccccc2s1 2287247 ZEURZBNAEAZQPE-UHFFFAOYSA-N 403.434 5.788 0 50 HKAA COc1ccccc1C(=O)Nc1c(C(=O)c2ccc(C)c(F)c2)oc2ccccc12 2852378 MEQSRZFSDCBBMK-UHFFFAOYSA-N 403.409 5.372 0 50 HKAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1 2856531 HTCYOZNKAGMUSX-UHFFFAOYSA-N 401.318 5.787 0 50 HKAA O=C(c1ccc(Cl)cc1)c1nn(-c2ccc(Cl)cc2)c2nc3ccccc3nc12 3624761 XFCWORHOGDTPKT-UHFFFAOYSA-N 419.271 5.507 0 50 HKAA CCCCCCOc1cccc(NS(=O)(=O)c2ccc3oc4ccccc4c3c2)c1 3672245 FIEYHWZORWAACQ-UHFFFAOYSA-N 423.534 6.346 0 50 HKAA CC(=O)N1N=C(c2ccc(Cl)cc2Cl)O[C@@]1(C)C12CC3CC(CC(C3)C1)C2 4751928 KTVIOYIGYKZHJD-XIBHIQDMSA-N 407.341 5.466 0 50 HKAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3ccc4c(c3)OCCO4)c(C)o2)c(C)c1C 14981228 XLXMJFCYJMWNRK-KRWDZBQOSA-N 422.525 5.240 0 50 HKAA CN(C(=O)c1ccsc1)[C@@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 14981241 DOJSIIQNOGLQIY-DHLKQENFSA-N 422.638 5.500 0 50 HKAA CCCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1csc(C)c1C 17088940 RGHKWVSFFSNRLQ-UHFFFAOYSA-N 411.518 6.345 0 50 HKAA 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)CCCO)[C@@]2(C)CC[C@@H](O)C[C@@H]12 299831325 DQBAHTQWQZRMFH-CRPAWOMZSA-N 406.651 5.022 0 50 HKAA COc1cccc2cc([C@@H]3CC(c4cccc(Cl)c4)=NN3C(C)=O)c(Cl)nc12 328599218 QQXVPKYXOXXJTA-SFHVURJKSA-N 414.292 5.248 0 50 HKAA O[C@@H]1CCC[C@@]12CCCN(Cc1ccc3c(c1)C1c4ccccc4C3c3ccccc31)C2 1704301243 QPVOVYVXUZLVMM-ZRSAMKBMSA-N 421.584 5.801 0 50 HKAA Cc1ccccc1Oc1cc(F)cc(F)c1NC(=O)Nc1ccc(-n2cncn2)cc1 1875272779 QCAXOFJXHTWLDK-UHFFFAOYSA-N 421.407 5.290 0 50 HKAA O=C(c1cccc(Cn2cc(C3CCCCC3)nn2)c1)N1CCCC2(CCCC2)C1 1875343555 NAMKFEZFAIYYNV-UHFFFAOYSA-N 406.574 5.171 0 50 HKAA O=C(NCCC12CCC(CC1)CC2)NCc1nc2c(s1)C[C@H](c1ccccc1)CC2 1875353321 ZYNSNJVPJYUQSF-GTUCJRJXSA-N 423.626 5.575 0 50 HKAA COc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1 1122809 WZMNDGBHNBFJQD-UHFFFAOYSA-N 413.227 5.111 0 50 HKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1140657 UJMUYESBGYLACT-UHFFFAOYSA-N 403.265 5.854 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1167177 XLNKQDSJLUJTIW-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA CC[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1cccc2ccccc12 1172809 FZNCRGCJHPJQDC-LJQANCHMSA-N 413.506 5.169 0 50 HKAA S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(N2CCOCC2)cc1 1440901 BEOXTYSIHIQPFM-UHFFFAOYSA-N 405.523 5.124 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1 2079328 CDZJVFZMAFPNSM-UHFFFAOYSA-N 423.512 6.175 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)c(C)c1 2081994 STEIYTHRTKIMOG-UHFFFAOYSA-N 420.434 6.790 0 50 HKAA CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCc1ccccc1-3 2298946 ZAQIGWQHVVZPKW-UHFFFAOYSA-N 404.560 5.384 0 50 HKAA CCc1nn(-c2ccccc2)c2nc(-c3ccccc3C)c3cc(OC)c(OC)cc3c12 2878781 IUHHVMVXVLMQNR-UHFFFAOYSA-N 423.516 6.129 0 50 HKAA Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1C 2950142 WMTMWVYROVYKDG-UHFFFAOYSA-N 414.530 6.356 0 50 HKAA COc1ccccc1[C@H]1CN(c2cccc(Br)c2)N=C1c1cccs1 4611237 ARDIWVQMFXOPBD-QGZVFWFLSA-N 413.340 5.527 0 50 HKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccc(OC)c4)=NN32)cc1 4715899 LHKPYFXPEGBTQL-UPVQGACJSA-N 420.896 5.600 0 50 HKAA Clc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@H](c3cccs3)C2)cc1 4718913 VCRWKBAHQYAFOX-SFHVURJKSA-N 407.753 7.064 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCc2ccccc21 5948070 MOUGVVVOFSWADB-UHFFFAOYSA-N 408.548 5.351 0 50 HKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccccc2OC)s1 8770177 BZSPITWPULYJTI-AWEZNQCLSA-N 412.515 5.283 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2cccs2)Nc2ccccc2-3)cc1 9601853 SDXQUUWBCCYYIA-HXUWFJFHSA-N 418.547 5.704 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1Cc1ccc(F)cc1 11820526 VSVNKHNVIXCHNC-HSZRJFAPSA-N 405.473 5.006 0 50 HKAA O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1Cc1ccc(F)cc1 13562340 JTDNFYAOHPSUBJ-CXSMSNRLSA-N 411.476 5.064 0 50 HKAA O=C(NC[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1)c1ccc(-c2ccccc2)cc1 15074238 NKNUNVISFNNDNE-QFIPXVFZSA-N 416.565 5.213 0 50 HKAA Cc1nc2n(n1)[C@H](c1ccc(Br)cc1)C=C(c1ccc(Cl)cc1)N2 100716689 UIXCUNZMOOHPSH-KRWDZBQOSA-N 401.695 5.058 0 50 HKAA Cc1cc(NC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)ccc1Br 169677407 FSXQHQJPRBZGMX-MRXNPFEDSA-N 422.322 5.731 0 50 HKAA Cc1nc(CN)ccc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2Cl)c(F)c1 170591321 VYAGOXAOWFROBW-UHFFFAOYSA-N 420.271 5.339 0 50 HKAA O=C(Nc1ccc2c(c1)COC2)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 170609758 IACRKVWPEGMMSQ-SFHVURJKSA-N 408.445 5.058 0 50 HKAA Cc1cc(C(N)=O)cc(C(=O)Nc2ccc3ccn(Cc4ccccc4Cl)c3c2)c1 2325873739 RTZJEGXWJZJTRO-UHFFFAOYSA-N 417.896 5.003 0 50 HKAA COc1ccc(N(Cc2ccc(F)cc2)C(=O)COc2ccc3ccccc3c2)cc1 759629 IDGNDNRADBPGEI-UHFFFAOYSA-N 415.464 5.600 0 50 HKAA COC(=O)[C@@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1 1129420 KWORWZXPOLTQEB-DEOSSOPVSA-N 400.430 5.062 0 50 HKAA CNC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 1131493 TUFMBJWQYDJHAC-UHFFFAOYSA-N 404.944 5.107 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 1184134 YWYLGHIMYAFGNM-UHFFFAOYSA-N 421.547 5.608 0 50 HKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccccc2Br)c2ccccc2)cc1C 1839969 AZRFKOPTTWSEOQ-JOCHJYFZSA-N 423.306 5.847 0 50 HKAA CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCCC2 2196894 BKMHAZMZUWGVHY-UHFFFAOYSA-N 413.326 5.754 0 50 HKAA CC(C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@H](C(C)C)OC3 2315970 ZTKZJUUYDBIEHQ-KRWDZBQOSA-N 414.596 5.104 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Br 2999218 FAJIBLJUZUQING-UHFFFAOYSA-N 422.628 5.772 0 50 HKAA CCN(CC)CCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21 4752063 MTMIDYXAXFCWRY-UHFFFAOYSA-N 423.557 5.139 0 50 HKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4912663 JBKQWUFQYAZPJT-LJQANCHMSA-N 415.533 6.069 0 50 HKAA CC(=O)Nc1ccc(OC[C@@H](C)NCCC(c2ccccc2)c2ccccc2)cc1 5674717 QBGRKBJDJZPMLV-HXUWFJFHSA-N 402.538 5.224 0 50 HKAA CCOC(=O)c1ccc(-c2ccc([C@@H]3O[C@@H]4CCCC[C@@H]4c4sccc43)o2)cc1 15023736 CRUCRXHYCUGCRX-UCNVEGJOSA-N 408.519 6.331 0 50 HKAA Cn1c(SCc2csc(-c3ccc4c(c3)OCO4)n2)nnc1C1CCCCC1 17090062 BUVLROBNIJXRCZ-UHFFFAOYSA-N 414.556 5.007 0 50 HKAA COc1cccc(C2=NN(C(=O)c3ccccc3F)[C@@H](c3cccc(Cl)c3)C2)c1 170620239 UQOPTDZTEAYCLN-JOCHJYFZSA-N 408.860 5.479 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253614733 AMNBDMZNFAQUHN-LMYODFMSSA-N 402.707 7.715 0 50 HKAA C[C@H](Cc1cccc(Cl)c1)C(=O)Nc1ccc(Oc2cc(F)cc(F)c2)nc1 1875335194 WBVCSEDVYLSOGP-CYBMUJFWSA-N 402.828 5.623 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)N[C@H]1CCc2nc(-c3ccccc3)cn2C1 2325862712 FIEMAIRYSCCZEE-IBGZPJMESA-N 413.521 5.384 0 50 HKAA O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ncc(Cc2cccc(Cl)c2)s1 848343 ZJLXFHHQNLTSGP-BQYQJAHWSA-N 422.859 6.058 0 50 HKAA CN(C)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 920967 PTCUVPYGEDDIIQ-ZDUSSCGKSA-N 418.990 5.507 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 1067958 YBTRRBWMZQSUPI-UHFFFAOYSA-N 407.857 5.339 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)sc2c1 2982745 UAVUJXQXXRSPAJ-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA CCOc1cc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)ccc1O 4185563 BZDPDPYZNMASSY-MHZLTWQESA-N 423.512 6.224 0 50 HKAA O=C(Nc1ccc(Cl)cc1)/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1 4566456 HVDZTJZOIWFVTR-ZHZULCJRSA-N 411.288 5.403 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2F)cc1OC 5073975 UOANMYHLZNCCKC-OAQYLSRUSA-N 410.876 5.852 0 50 HKAA COc1cc2c(cc1NC(=O)c1sc3nc(C)cc(C)c3c1N)oc1ccccc12 6275826 ZOKDXNXUOMQVGJ-UHFFFAOYSA-N 417.490 5.656 0 50 HKAA CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 6920409 YYGNTYWPHWGJRM-FLHYQJCXSA-N 410.730 10.605 0 50 HKAA endogenous,in-man O=C(c1ccccc1OC1CCN(Cc2ccccc2Cl)CC1)N1CCCCC1 11759430 COZAYDWQYHOFMZ-UHFFFAOYSA-N 412.961 5.010 0 50 HKAA CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCc1ccccc1Cl 17087858 KCXTWTDUSQCFJF-UHFFFAOYSA-N 408.354 5.785 0 50 HKAA Cc1ccc(Cn2c(S)nnc2-c2cc(-c3cccs3)nc3ccccc23)cc1 17090069 LUJDLCRJYWGASR-UHFFFAOYSA-N 414.559 5.867 0 50 HKAA CCn1c(COc2ccc(OC)cc2)nnc1SCc1c(Cl)cccc1Cl 17093808 MONQVLOUNYYKOC-UHFFFAOYSA-N 424.353 5.485 0 50 HKAA COc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@H]3c2ccccc2)cc1 254522106 BVJVDTQJZLAQTJ-QERCTFSXSA-N 416.609 6.924 0 50 HKAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 256426531 KIDQUNOGEXTBNB-HPMBDPCHSA-N 414.630 5.618 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257348682 HYEIEAPRJMJEDC-LPTCGUBYSA-N 400.691 8.067 0 50 HKAA COc1cc(C(C)=O)c(OC)cc1OCc1cccc2c(Br)cccc12 1875358125 KIFGJCASSSXGCT-UHFFFAOYSA-N 415.283 5.401 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(F)F)cc2)sc2c1CC[C@H](CC)C2 652900 XECXFNFQBYLPDD-LBPRGKRZSA-N 423.481 5.293 0 50 HKAA C[C@]12CN(Cc3ccccc3)C[C@](C)(CN(Cc3ccccc3Br)C1)C2 674510 PLQAUTSTPBCGLO-ZRZAMGCNSA-N 413.403 5.183 0 50 HKAA COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 942452 WLXOURBOTAVDIG-RIYZIHGNSA-N 407.897 5.888 0 50 HKAA O=C(N1CCN(c2ccc(F)cc2)CC1)N1c2ccccc2Sc2ccccc21 1156890 KKPJCYJMCWDLFM-UHFFFAOYSA-N 405.498 5.371 0 50 HKAA O=C(NC[C@H]1CCCO1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 1159697 OWVHOVXASPAASS-CQSZACIVSA-N 401.293 5.117 0 50 HKAA Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 1163885 SHWTXPPVAKOGEX-UHFFFAOYSA-N 424.850 5.158 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 1165307 ZNQFSTWPRQJDGL-MRXNPFEDSA-N 406.869 5.124 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)c3ccccc3n2)c(OC)c1 1218119 FALJFPNGNZPPGU-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl 2038733 JYWIYHUXVMAGLG-UHFFFAOYSA-N 401.460 5.617 0 50 HKAA in-man Cc1ccc2c(c1)S[C@H](c1ccc([C@@H]3Sc4ccc(C)cc4S3)cc1)S2 3051856 VIQRSHKIKHIZKM-FGZHOGPDSA-N 410.654 8.097 0 50 HKAA C[C@@H]1CCCCN1C(=O)c1ccccc1NC(=O)c1cccc2c1oc1ccccc12 4760931 WCDLWHDBQNNIKE-QGZVFWFLSA-N 412.489 5.853 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 8814189 RQQCHOJQGKVOEP-UHFFFAOYSA-N 422.282 5.253 0 50 HKAA O=C(NC[C@H]1CCCN(Cc2sc3ccccc3c2Cl)C1)c1cccs1 12076617 PSBWRIWYDCBQRV-CQSZACIVSA-N 404.988 5.258 0 50 HKAA CN(C)C1(c2nnnn2[C@H](/C=C\c2ccc(Cl)cc2Cl)C(C)(C)C)CCCC1 12381212 HMFZJGNSWBAPTK-LECLMCCNSA-N 422.404 5.611 0 50 HKAA COc1ccc(CCNC(=O)N2c3ccccc3Sc3ccccc32)cc1OC 13574588 POCKVAUSNFWRMW-UHFFFAOYSA-N 406.507 5.259 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC[C@H](COc2ccccc2F)C1 19799435 PYEZGPYJHHTBBW-INIZCTEOSA-N 416.443 5.358 0 50 HKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25582336 LELGUUHIWYEYTA-IFMALSPDSA-N 413.279 6.375 0 50 HKAA C[C@H](NC(=O)N1CCCCC[C@@H]1c1ccncc1)c1nc(-c2ccccc2)cs1 170623070 LISUTHYFYWMXSY-LAUBAEHRSA-N 406.555 5.593 0 50 HKAA FC(F)Oc1cc(Br)cc(SC(F)(F)F)c1Br 263623319 GMZSNDJEBBNJIC-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA Cc1cc(NCc2cc(F)ccc2Oc2ccc(F)c(Cl)c2)nc(C2CC2)n1 1776004107 GIZJTVDZEDAXQD-UHFFFAOYSA-N 401.844 5.998 0 50 HKAA C[C@H](NCc1ccc(-c2cccc(Cl)c2)s1)c1nc(-c2cccs2)n[nH]1 2325878540 TXUJTBGERFZPRZ-LBPRGKRZSA-N 400.960 5.766 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)cc1 1184307 XLFUDXFTZDAQBZ-UHFFFAOYSA-N 401.285 5.015 0 50 HKAA COc1ccc(COc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2C)cc1 1184740 KRTBQIJCFHBOCL-UHFFFAOYSA-N 402.446 5.365 0 50 HKAA biogenic COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1Cl 1207535 FDNQTUVQSOJQAP-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA C(=C/c1ccc(-c2nc3ccccc3o2)cc1)\c1ccc(-c2nc3ccccc3o2)cc1 1556898 ORACIQIJMCYPHQ-MDZDMXLPSA-N 414.464 7.473 0 50 HKAA in-vitro CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)C1 2737935 ORUIPQJEEHPSAB-RBUKOAKNSA-N 412.555 5.628 0 50 HKAA Cc1cc(OCC(=O)NCc2ccc(-c3nc4ccccc4o3)cc2)cc(C)c1Cl 2883666 CFPMSHQMLYUGBR-UHFFFAOYSA-N 420.896 5.460 0 50 HKAA CN(Cc1nc(-c2ccccc2)no1)C(=O)N1c2ccccc2Sc2ccccc21 7759639 GTGADMATODFELL-UHFFFAOYSA-N 414.490 5.591 0 50 HKAA O=C(Nc1ccc2c(c1)CN(Cc1ccco1)CC2)c1ccc(C(F)(F)F)cc1 11989689 SINNDVBTTXJKKR-UHFFFAOYSA-N 400.400 5.109 0 50 HKAA CCC(CC)C(=O)N(Cc1cccc(OCCc2cccs2)c1)C[C@@H]1CCCO1 12034980 VQOBDJLUZXOFSH-QFIPXVFZSA-N 415.599 5.313 0 50 HKAA CCOc1ccc(CSc2nc3ccccc3s2)cc1-n1nc2ccccc2n1 12412260 FTZBIPQYBXPOSK-UHFFFAOYSA-N 418.547 5.721 0 50 HKAA CCCn1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CCCC2 14053367 TUMLUUJGALPPCS-UHFFFAOYSA-N 404.004 6.241 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 17089752 PAXCRKHYCKTDRI-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(F)cc2F)sc2c1CCCCCC2 17094044 HALLXKYBBXNEHS-UHFFFAOYSA-N 424.538 5.671 0 50 HKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(Cl)cc4Cl)cc3)C(=O)[C@H]12 18247323 YKTVDFRFGDGFHY-SMNXXWJPSA-N 402.277 5.487 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)cc1OC 20604242 MSZONBBSMQYDFH-UHFFFAOYSA-N 413.399 5.490 0 50 HKAA CCN1CCC(N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1 222295468 UCCBQATWAYPVPI-GCJGPMEHSA-N 401.038 5.640 0 50 HKAA CC(=O)OC/C=C1/CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253596920 YARSPKDZIPZAQS-UYXBKHGCSA-N 400.559 5.370 0 50 HKAA O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccc(C2=CCOCC2)cc1 1875336700 LCJADSPHTRGGGS-UHFFFAOYSA-N 412.461 5.068 0 50 HKAA COc1ccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 626531 XGSAEEFPZZZADG-KRWDZBQOSA-N 415.320 5.583 0 50 HKAA COc1c(C(=O)Nc2cccc3ccccc23)cc2ccccc2c1Br 1069867 RWUQZSICSGNBJR-UHFFFAOYSA-N 406.279 6.016 0 50 HKAA COc1ccc(C)cc1S(=O)(=O)Nc1cc(Cl)ccc1Oc1ccccc1 1073221 VTIISQSRTCDJGP-UHFFFAOYSA-N 403.887 5.250 0 50 HKAA CCOc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2cccnc2)cc1 1088283 SQCPBGUMILOKJI-UHFFFAOYSA-N 416.550 5.637 0 50 HKAA Cc1ccc(NC(=O)Nc2ccc(Br)cc2Cl)c(OC(F)F)c1 1119955 MREKHOGOQCACTJ-UHFFFAOYSA-N 405.626 5.656 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c(C)c1 1209768 PBXFOZAVVPNIGI-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)COc1ccc(Cl)cc1C 1432950 QIBOWMRVOXUKFM-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA CCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1OC 1771028 KJERSCBMYRVMET-UKTHLTGXSA-N 422.550 5.876 0 50 HKAA CCSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2060674 LQTLPNPXEUSSDW-UHFFFAOYSA-N 408.611 5.971 0 50 HKAA Cc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccccc1 5064547 ALSUQSLYHCDPKX-UHFFFAOYSA-N 402.538 5.792 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccccc2CC)sc2c1CCCCCC2 6286460 YVAAEXOBWFIQPT-UHFFFAOYSA-N 416.612 5.955 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(F)c3)c12 13961103 PHOJWOQOAAQFFX-UHFFFAOYSA-N 404.420 5.137 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2c(C)nn(C)c2Cl)c1 14973232 QDRXZFYNAUNQMM-QHCPKHFHSA-N 420.944 5.020 0 50 HKAA O=C(NCc1ccccc1)/C(=C\c1ccc(-c2ccccc2)o1)NC(=O)c1ccccc1 15724351 FVEKZGHHUVQIDX-HKOYGPOVSA-N 422.484 5.034 0 50 HKAA Fc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1Br 25782216 GFXLXCXDLLXLJR-IFMALSPDSA-N 423.285 5.831 0 50 HKAA O=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2[C@@H]1c1ccccc1 49582811 KFZPWKYCTWLVSI-NRFANRHFSA-N 421.294 5.017 0 50 HKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2ccsc2)C1 76989301 SRUVCZIZUFQQRM-GOSISDBHSA-N 408.498 5.045 0 50 HKAA 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 257349645 PUGBZUWUTZUUCP-NUGCNYNDSA-N 400.691 7.635 0 50 HKAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1ccc(Br)cc1 636697 VRBUEOBUFOTBIT-UHFFFAOYSA-N 407.720 5.402 0 50 HKAA O=C1CSC2=NC3=C(CCc4ccccc43)[C@H](c3ccc(Cl)cc3Cl)N12 1016704 IGQXSMIJQWRRTP-IBGZPJMESA-N 401.318 5.337 0 50 HKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCCC3)c1 1024968 GUERPDPEJCEVPG-UHFFFAOYSA-N 408.523 5.101 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(Cl)cc(Cl)c2OC)c1 1143389 FHQUUNSXMGZDHP-UHFFFAOYSA-N 415.704 5.646 0 50 HKAA COc1cccc2cc(-c3csc(Nc4ccccc4C(F)(F)F)n3)c(=O)oc12 1183711 MSTSQXFDLYIDCQ-UHFFFAOYSA-N 418.396 5.688 0 50 HKAA O=C(NC(NC(=O)c1ccccc1)c1cccc(Oc2ccccc2)c1)c1ccccc1 1792830 ZRJGGWLCQXVGMA-UHFFFAOYSA-N 422.484 5.338 0 50 HKAA COc1ccc(C(=O)Nc2sc(C)c(-c3ccc(CC(C)C)cc3)c2C(N)=O)cc1 2777088 MMXQAIKULOEHGG-UHFFFAOYSA-N 422.550 5.282 0 50 HKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 2850386 LQVDOLZKRPSNOQ-SECBINFHSA-N 422.628 5.527 0 50 HKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccccc1F 2971571 ILRQRUQVMAPYJF-UHFFFAOYSA-N 422.284 5.582 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3ccccc3)c2)cc1 4980322 NNQBIAMJAYKGFC-UHFFFAOYSA-N 408.523 5.037 0 50 HKAA Clc1ccc(Oc2cccc(CN3CCN(C/C=C/c4ccccc4)CC3)c2)cc1 19536436 NDWYRTLQIKQBFQ-WEVVVXLNSA-N 418.968 5.963 0 50 HKAA 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 575449179 ZXERDUOLZKYMJM-WJKHVTGJSA-N 420.634 5.114 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1noc(-c2ccccc2Cl)n1 2325852075 RMDYELRCEPUXMO-UHFFFAOYSA-N 418.836 5.575 0 50 HKAA CCCC(=O)N(c1ccc(OC)cc1)c1nc(-c2ccc(OC)cc2)c(CCC)s1 1148840 TVMMQMOZDVKEHM-UHFFFAOYSA-N 424.566 6.245 0 50 HKAA O=C(Nc1ccc(F)cc1)c1cccc(COc2cccc(Br)c2)c1 1172081 UFWPINBTCUWZCD-UHFFFAOYSA-N 400.247 5.420 0 50 HKAA O=C(COc1ccc2ccccc2c1Br)c1ccc(Br)cc1 1230330 SHOMQEGIFRKWEX-UHFFFAOYSA-N 420.100 5.627 0 50 HKAA O[C@@H](Cn1c([C@H]2CC=CCC2)nc2ccccc21)Cn1c2ccccc2c2ccccc21 1300308 IJQJATJKNDZGBS-LEWJYISDSA-N 421.544 6.029 0 50 HKAA CC[C@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2321666 POZSFSBCZKXTAN-CYBMUJFWSA-N 407.326 6.031 0 50 HKAA COc1ccc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Cl)cc2)cc1OC 2924796 WUZLMOOSOUASKT-NRFANRHFSA-N 409.913 6.092 0 50 HKAA O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1CCNc1cccc2ccccc12 4872365 PLFVXISOGYHQCB-UHFFFAOYSA-N 400.865 5.355 0 50 HKAA FC(F)(F)c1ccccc1NC(=S)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 4999147 LINZDYJPDZIOKP-UHFFFAOYSA-N 420.504 5.636 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C(=O)c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 8426565 WITLLMGNQHOCTO-ZJSXRUAMSA-N 420.871 5.540 0 50 HKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1c[nH]c2ccccc12 11209189 AXVDKQHIVRKMKN-UHFFFAOYSA-N 416.531 5.452 0 50 HKAA CCOc1ccc([C@@H]2SCC(O)=Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 13132411 HOCMUOBLOHZWPG-UZLBHIALSA-N 415.559 5.145 0 50 HKAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1cccc2ccccc12 17091219 CUXFRZGKLOUVRL-UHFFFAOYSA-N 417.622 6.502 0 50 HKAA Clc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)c(Cl)c1 100727313 IGAYGXZEFIYMID-INIZCTEOSA-N 422.113 5.403 0 50 HKAA COC(=O)[C@H](Nc1ccc(OCc2cccc(Cl)c2)cc1C)c1ccc(F)cc1 1875268829 BHFTVJMYUWDXAD-JOCHJYFZSA-N 413.876 5.693 0 50 HKAA O=C(CSc1nc2ccccc2n1CCc1ccccc1)Nc1ccccc1F 716960 XELUETZJHNGMIT-UHFFFAOYSA-N 405.498 5.149 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)cc1Cl 1209507 HBXONKFFISDWEA-UHFFFAOYSA-N 422.868 5.808 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1OC(F)(F)[C@H](F)C(F)(F)F 2831343 CHBNRHJAHPJESL-CYBMUJFWSA-N 412.717 5.856 0 50 HKAA O=C(CSc1ccc2ccccc2c1)Nc1cccc(I)c1 2846633 HHGBUUKJCMHSJM-UHFFFAOYSA-N 419.287 5.175 0 50 HKAA O=C(CSCc1cccc(Cl)c1)Nc1ccc(Br)c(Cl)c1 2852306 HDRYHVLMIVCATB-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 2994998 JPOYIFSCQXPRBF-UHFFFAOYSA-N 415.518 5.745 0 50 HKAA CC[C@@]1(C)C[C@@](CCN(Cc2ccc(Cl)cc2)C(C)=O)(c2ccccc2)CCO1 4037288 SEDUJWPTPLVMLK-DQEYMECFSA-N 413.989 5.996 0 50 HKAA biogenic O=c1c2c([nH]c3c(-c4cccc5ccccc45)c(Cc4ccccc4)nn13)CCCC2 5650026 RLPSIIVMLMRVQG-UHFFFAOYSA-N 405.501 5.312 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cccs3)c3ccc(Cl)c(C)c3n2)cc1 6489963 VDAYYUVIAPZNGJ-UHFFFAOYSA-N 420.965 6.418 0 50 HKAA CC1(C)C[C@@H](CN2CCC(CCC(=O)Nc3ccc(F)c(Cl)c3)CC2)CCO1 12223689 BADLQIGWBVNWQW-KRWDZBQOSA-N 410.961 5.115 0 50 HKAA CC(C)N(Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1)Cc1nccn1C 12300845 ZMZHJGXHZMJBAK-UHFFFAOYSA-N 405.590 5.279 0 50 HKAA CC(C)CCn1c([C@@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 12382246 HXRHKNNAHAAFFC-MRXNPFEDSA-N 415.459 5.622 0 50 HKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 17265276 MDVGIBAAVGUSMD-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA COc1cc(-c2c(OC)cccc2OC)cc2c1OCCN(Cc1ccc(C)cc1)C2 64053729 DJYITECBOQNGLW-UHFFFAOYSA-N 419.521 5.082 0 50 HKAA c1ccc(CC[Si](CCc2ccccc2)(CCc2ccccc2)c2ccccc2)cc1 169817311 XRRLEJSUSAIMFQ-UHFFFAOYSA-N 420.672 7.071 0 50 HKAA CC(C)S(=O)(=O)c1ccc(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1 225553211 SGWFSELTLVQFKN-UHFFFAOYSA-N 406.718 5.081 0 50 HKAA C[C@H](c1nc(O)c2c(-c3ccccc3)csc2n1)N1CCC[C@H]1c1cccs1 242001068 VCSUQBUIIMVFRT-PBHICJAKSA-N 407.564 6.024 0 50 HKAA C[C@H](NC(=O)c1ccc(F)cc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1 636412 ZPGDWZRACXFBCH-HNNXBMFYSA-N 407.876 5.368 0 50 HKAA Fc1ccc(N2CCN(C(=S)Nc3ccc(Nc4ccccc4)cc3)CC2)cc1 1130457 GMHRDQRBKRFQHJ-UHFFFAOYSA-N 406.530 5.088 0 50 HKAA Cc1ccc(C(=O)C[C@H](c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 1214121 OHXQERGPLOREAK-HSZRJFAPSA-N 412.938 5.745 0 50 HKAA COc1ccc(-n2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 1827251 UCKADYFFGYWCFA-UHFFFAOYSA-N 404.535 5.329 0 50 HKAA CCOC(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2053453 LIQYILNDOQJCQJ-VIFPVBQESA-N 414.038 5.213 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)Nc1cccc(Cl)c1Cl 2172156 ZOOCJNQHVYCXDQ-UHFFFAOYSA-N 419.695 6.522 0 50 HKAA CCC(CC)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2734843 ANGNHBHLMJXGMV-UHFFFAOYSA-N 402.523 5.909 0 50 HKAA aggregator COc1cccc(-c2cc(C(=O)Nc3cc(OC)ccc3OC)c3ccccc3n2)c1 2747326 LMBUMZBYVUDUHT-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA CCc1ccc(OCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 2844246 CTSUEPLUGTWBFW-UHFFFAOYSA-N 419.959 5.064 0 50 HKAA FC(F)(F)c1cccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)c1 3002874 QAJJMOLCRNTNFK-UHFFFAOYSA-N 414.496 6.214 0 50 HKAA CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)cc(Br)c1OC 4755207 MGYISEDINIAVEU-VQHVLOKHSA-N 400.272 5.281 0 50 HKAA COc1cc2c(cc1NS(=O)(=O)c1ccc3ccccc3c1)oc1ccccc12 5090910 DZZBIJSRKGOXDS-UHFFFAOYSA-N 403.459 5.549 0 50 HKAA Cc1cc(Cl)ccc1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 9044058 TZMAGJMDFUFGTR-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA Cc1cccc(N2CCC(N3CCC[C@H](CCC(=O)Nc4ccccc4F)C3)CC2)c1 12304907 NGLQOVXGPJECKD-OAQYLSRUSA-N 423.576 5.234 0 50 HKAA O=C(c1ccc(Cl)cc1OC1CCN(C[C@@H]2CC=CCC2)CC1)N1CCCCC1 12746058 AHEUGBSLUAVODE-LJQANCHMSA-N 416.993 5.166 0 50 HKAA O=C(c1ccc(Cl)c(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)N1CCCCC1 13956539 WEBLBJXKNMUXKQ-UHFFFAOYSA-N 400.950 5.121 0 50 HKAA COc1ccc(-c2nnc(NC(=O)c3sc4cc(Cl)ccc4c3Cl)o2)cc1 17092089 CWVLVYRRCHRTKO-UHFFFAOYSA-N 420.277 5.519 0 50 HKAA COc1ccc2ccc(OCc3nc(C(=O)N4CC[C@H]4c4ccccc4)co3)cc2c1 67872657 PIPBYGLRAWVHPI-QHCPKHFHSA-N 414.461 5.003 0 50 HKAA COC(=O)[C@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 97756732 POAQUIBYIIDWNH-QHCPKHFHSA-N 407.510 5.037 0 50 HKAA Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 100716860 FHXJJMFBSDKXGO-QGZVFWFLSA-N 401.695 5.058 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5CC=CC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 253500131 XGZQDBRFMPJPBO-LUWBJXLVSA-N 410.598 6.032 0 50 HKAA biogenic CC(C)[C@@H](C)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@@]12C 257355441 ARYTXMNEANMLMU-GZNUYWNFSA-N 402.707 7.715 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 648878 BVQDVUZQNIWOOI-UHFFFAOYSA-N 412.827 5.548 0 50 HKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 713745 KVMLEDCPNBHZLR-FQEVSTJZSA-N 409.283 5.229 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 1124124 QIHYOFYYSVJENB-UHFFFAOYSA-N 419.868 5.383 0 50 HKAA CCc1ccc2oc(-c3cc(NC(=O)c4ccc(OC)cc4)ccc3Cl)nc2c1 1172843 LGUKZWHPMGJIFI-UHFFFAOYSA-N 406.869 5.972 0 50 HKAA Oc1ccc(Cl)cc1Cc1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O 1679491 FXHQZEJEBWTOJA-UHFFFAOYSA-N 409.696 5.945 0 50 HKAA in-vitro CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1 2453944 YAKADPPHTMTEJP-UHFFFAOYSA-N 407.326 5.003 0 50 HKAA COc1ccc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1 2873333 QTHGGYJLSTXOOD-QFIPXVFZSA-N 424.338 6.192 0 50 HKAA O=C1OC(c2ccc(F)cc2)=N/C1=C\c1ccc(OC(=O)c2ccccc2Cl)cc1 2976474 ZYYFQIMCRXJBLV-MOSHPQCFSA-N 421.811 5.043 0 50 HKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2c(F)cccc2Cl)CC1 4725525 AAAXWXLQEUJYDI-UHFFFAOYSA-N 416.968 5.520 0 50 HKAA Cc1ccc(-c2cc(-c3ccccc3)nc(-n3[nH]c(-c4ccccc4)cc3=O)n2)cc1 4957742 RIWNFUVGNXZONP-UHFFFAOYSA-N 404.473 5.265 0 50 HKAA Cc1ccc(NC(=O)[C@@H](NC(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1 5065721 UNMVHSRFMOBAGX-MCADVSAISA-N 408.586 5.215 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CCC(c2[nH]ncc2-c2ccc3ccccc3c2)CC1 19226445 RMTFZXNSMHZMRD-UHFFFAOYSA-N 419.960 5.305 0 50 HKAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3cccnc23)c1 20907815 CBDKDBMMYZFYRI-MHZLTWQESA-N 405.501 5.569 0 50 HKAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 20908937 LZOPBXHPYWINKI-QGZVFWFLSA-N 407.901 5.824 0 50 HKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915735 AMNBDMZNFAQUHN-FACHFCRYSA-N 402.707 7.715 0 50 HKAA CC1(C)C[C@H](C(=O)Nc2cc(Cl)cc(-c3cccc(C(F)(F)F)c3)c2)CNC1=O 1875347584 QJYPJQQPBHVTEK-AWEZNQCLSA-N 424.850 5.127 0 50 HKAA Cc1cc2cc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)[nH]c2cc1Cl 2325822732 LJJJCPBZKZISRC-UHFFFAOYSA-N 403.309 5.467 0 50 HKAA COc1cc(OC)c(NC(=O)Oc2cc(Cl)c(Cl)cc2Cl)cc1Cl 641596 YKBFLMQJAUZWMT-UHFFFAOYSA-N 411.068 5.928 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 834944 AMZZAMHTXVQCQP-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)c(Cl)c1 1051320 GQYOECQNRNRNLF-UHFFFAOYSA-N 408.354 5.029 0 50 HKAA COc1ccc(N2C(=O)C3(CCCCC3)[C@@H]2c2ccc(Br)cc2)cc1 1080888 VODLVJGUGNGADJ-IBGZPJMESA-N 400.316 5.496 0 50 HKAA biogenic CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(C)=O)c3)nc2c1 1108853 KZYFUCVJTCDGNA-LLVKDONJSA-N 401.919 5.495 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc(Cl)ccc1Cl 2884374 SPRWDJSKJMBEAG-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA O=C(/C=C/c1ccccc1)Nc1nnc(SCc2c(Cl)cccc2Cl)s1 2999880 PQLODYIKWVTRIZ-MDZDMXLPSA-N 422.362 5.789 0 50 HKAA Cc1cc(C)c2c(c1)C(c1c(C)[nH]c3ccccc13)(c1c(C)[nH]c3ccccc13)C(=O)N2 4660212 UPKRXAZACCHBOI-UHFFFAOYSA-N 419.528 6.169 0 50 HKAA Cc1ccc(NC2=C3C[C@@H](C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 4689213 SVKNRNLJUIOOIB-ZDUSSCGKSA-N 413.348 6.637 0 50 HKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)c(Cl)c1 4854243 QHOGPGRCYZYVKW-XLIONFOSSA-N 401.318 6.297 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1ccc2ccccc2c1 9860901 KXAOXUVSSBKYRM-GXDHUFHOSA-N 418.452 5.438 0 50 HKAA O=C(NNc1cccc(Cl)c1)C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1 23115442 HFCDBXAYNAWDOZ-UHFFFAOYSA-N 421.711 5.026 0 50 HKAA COc1cc(NC(=O)N2CCCCC[C@H]2c2ccc(C)s2)cc(OC)c1OC 64984847 JWRLSMBETSTEHR-INIZCTEOSA-N 404.532 5.232 0 50 HKAA Brc1ccccc1-c1nnc(SC[C@H]2CCC3(CCCCC3)O2)o1 170604447 DEQGCACSJZQEPO-CYBMUJFWSA-N 409.349 5.473 0 50 HKAA CCCC[C@]1(O)[C@@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245326140 JIMPELPXBXADEI-GNJAYJQYSA-N 406.397 6.573 0 50 HKAA CN(Cc1ccc(F)cc1F)C(=O)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305801 ISKXUCKQGOWQGP-LPHOPBHVSA-N 412.402 5.461 0 50 HKAA CCc1ccc(Oc2coc3cc(OC(=O)COc4ccccc4)ccc3c2=O)cc1 956176 ZXLNIVSBVGVSHY-UHFFFAOYSA-N 416.429 5.132 0 50 HKAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 1459806 PEOHWJLBZQXSDA-IAGOWNOFSA-N 402.494 5.076 0 50 HKAA Clc1cccc(N2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1 1822025 DUUGVIIQYKGWJE-UHFFFAOYSA-N 406.942 5.338 0 50 HKAA Cc1ccc(F)cc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1 2532879 HAALMABNKVMRMB-UHFFFAOYSA-N 418.497 5.113 0 50 HKAA COC(=O)c1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc(C)c1C 2754700 BSOOCXHVPNKGHW-UHFFFAOYSA-N 416.326 5.256 0 50 HKAA COc1cc(OC)c(NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)cc1Cl 2754898 NDLFURRIRVNIFN-LBPRGKRZSA-N 407.963 5.822 0 50 HKAA CC(C)c1cc(I)ccc1NC(=O)CSc1ccccc1 5041851 SVZJQRGHTQDLEJ-UHFFFAOYSA-N 411.308 5.145 0 50 HKAA CCOC(=O)/C=C(\C)N1N=C(c2cccs2)C[C@@H]1c1ccc(Br)cc1 9438956 JQBGFWVNAXPOHM-MLFXKNMZSA-N 419.344 5.129 0 50 HKAA CN(CC1CCN(CCc2ccccc2F)CC1)C(=O)c1ccc(-c2ccco2)cc1 12744899 AWFWGPKWOALFPO-UHFFFAOYSA-N 420.528 5.112 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccsc3)C2)cc1 14970984 PSHYABPKAJDXHL-FQEVSTJZSA-N 406.551 5.274 0 50 HKAA COc1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN23)cc(Cl)c1O 15016218 UJASMGWZVGKARU-IERDGZPVSA-N 412.898 5.358 0 50 HKAA COc1cccc(-c2nc(CN3CCC(CCc4ccccc4)CC3)c(C)o2)c1OC 19148826 CGBSHOIGODNDGM-UHFFFAOYSA-N 420.553 5.512 0 50 HKAA CC(C)(C)OC(=O)NC[C@H](Cc1ccc(Br)cc1)c1ccc(Cl)cc1 35287591 MWYMXOVWDWBALF-INIZCTEOSA-N 424.766 5.954 0 50 HKAA in-vitro CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O 40865722 HVJBWTVMRIOTEL-MRXNPFEDSA-N 407.967 6.006 0 50 HKAA in-vitro CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)N[C@@H](C)c1ccccc1 58582945 SIPLDWKCFLEICO-UPGFSEOHSA-N 401.635 6.872 0 50 HKAA in-vitro COc1ccccc1-c1csc([C@@H]2CCCN(C(=O)C[C@H](C)c3ccncc3)C2)n1 225565595 CZNTXLGLWBYWAP-PKOBYXMFSA-N 421.566 5.114 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@@]12C 257348063 AYXDXVGGAIDTQI-GMXVIPKXSA-N 402.663 6.792 0 50 HKAA CCc1ccccc1NC(=O)c1sc2nc(-c3ccc(Cl)cc3)ccc2c1N 334163344 PSRJYONIIYDWEG-UHFFFAOYSA-N 407.926 6.014 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 1501008988 WQLVFSAGQJTQCK-ZXZJUUDWSA-N 414.630 5.714 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1c(Cl)cc(Cl)c2cccnc12 641048 HECIIZWUENNPCN-UHFFFAOYSA-N 402.064 6.459 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C)c1Br 1159940 PCVHPGGAPVWYNK-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1207609 XESUZMRANRBDTB-UHFFFAOYSA-N 420.440 5.684 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 1208271 FAPKPPCHRGKKIU-UHFFFAOYSA-N 410.882 5.340 0 50 HKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(CCC)oc2cc1OC(C)C 2090491 LXOFBDQPZBWBAB-UHFFFAOYSA-N 408.494 5.881 0 50 HKAA biogenic Cc1ccc(Cl)cc1NC(=O)CSc1nccc(-c2ccc3ccccc3c2)n1 2805583 UHAVVYILTSNFHF-UHFFFAOYSA-N 419.937 5.989 0 50 HKAA CCOc1ccc(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)cc1 2849170 NSAZZXSGOVIXEA-UHFFFAOYSA-N 413.568 5.008 0 50 HKAA c1ccc(CSc2nnc(COc3cccc4ccccc34)n2-c2ccccc2)cc1 2860575 LEDFCRCFWZPAOY-UHFFFAOYSA-N 423.541 6.292 0 50 HKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2c1 6401265 BDNYOMLFVBASST-UHFFFAOYSA-N 408.288 6.164 0 50 HKAA CC(C)(C)CC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12002960 LQUGDLXTKRHBOJ-HXUWFJFHSA-N 417.553 5.448 0 50 HKAA COc1ccc(-c2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)n2)cc1 13234236 YPGRUTHBRPOJJB-UHFFFAOYSA-N 413.520 7.758 0 50 HKAA CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)NC2CC2)c1 40952363 PVAOGZXUOOHSMN-UHFFFAOYSA-N 417.634 6.638 0 50 HKAA biogenic,in-vitro COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccc(F)cc3)C[C@@H]21 169685719 ANUNKTQPZZSPEX-REWPJTCUSA-N 408.860 5.730 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@@]12CC[C@@H](C)CN2 257359025 XYNPYHXGMWJBLV-YNZQJPCBSA-N 415.662 5.367 0 50 HKAA Cc1ccc([C@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1 328597646 IKAPYQPTOQZQQI-JOCHJYFZSA-N 410.926 5.188 0 50 HKAA O=C(/C=C/c1ccnc2ccccc12)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 2325873352 DZDDHYLDTANCDC-CSKARUKUSA-N 423.541 6.020 0 50 HKAA COc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(Br)c1OC 632398 RXBPNTIXMWFHML-UHFFFAOYSA-N 405.075 5.025 0 50 HKAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)N1CCc2ccccc2C1 1114996 TVURREAFSQLAMS-UHFFFAOYSA-N 404.922 5.815 0 50 HKAA Cc1cccc(-c2nnc(-c3ccc(NC(=O)CSCc4ccccc4)cc3)o2)c1 1116085 ARINTRWEWMKFNC-UHFFFAOYSA-N 415.518 5.584 0 50 HKAA CCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1OC 1770804 BOJUTAHHOPROGE-XYOKQWHBSA-N 408.523 5.568 0 50 HKAA CCOc1ccc(-n2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1 2390740 CCEBWULHFRFJAO-UHFFFAOYSA-N 422.937 5.730 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(-c2cc3ccccc3oc2=O)c1 2440485 NPUWQGJSOOPQFE-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA CCCCOc1ccc(C(=O)N/C(=C\c2ccc(Cl)cc2)C(=O)OC(C)C)cc1 4755696 KPPKFMNLFZEEJD-QNGOZBTKSA-N 415.917 5.241 0 50 HKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2ccccc2)s1 5875137 QZLTVHFFVDKILK-AWEZNQCLSA-N 408.310 5.308 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1CCc2ccccc21 5948067 JNNISYCTCLKVMM-UHFFFAOYSA-N 422.575 5.275 0 50 HKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1c(C)nn(C)c1Cl 11815461 XBCYGIGQSHMKHM-QHCPKHFHSA-N 420.944 5.020 0 50 HKAA Cc1nc(NCc2c[nH]nc2-c2ccccc2)sc1-c1ccn(C2CCCC2)n1 15069365 PLFPUWXBFJSFCP-UHFFFAOYSA-N 404.543 5.432 0 50 HKAA Cn1c(-c2ccccc2P(C2CCCCC2)C2CCCCC2)cc2ccccc21 85210720 PFJAHDIIEPTASS-UHFFFAOYSA-N 403.550 7.618 0 50 HKAA CN(C(=O)NCc1cccc(Cl)c1)[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875305850 KJSVLQRHJWHDGU-RBUKOAKNSA-N 410.867 5.837 0 50 HKAA CC(=O)Oc1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 626685 IECWOJPZUQZURX-UHFFFAOYSA-N 419.047 5.026 0 50 HKAA CCOC(=O)c1c(C)oc2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc12 2283570 JSCMVZSUGJERHW-UHFFFAOYSA-N 400.299 5.192 0 50 HKAA biogenic Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(-c4ccccc4)cc2)[C@@H]3CCC1 2928798 GTWNFVDDVBNOIG-MUUNZHRXSA-N 406.573 6.900 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCCCC2 2941585 VLBZPHKWDKPGCW-UHFFFAOYSA-N 418.562 6.138 0 50 HKAA Cc1cccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)c1 2968619 MUNYJRMZFYZIGZ-UHFFFAOYSA-N 418.905 6.924 0 50 HKAA CCCOc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 2980608 KHYUEIZYBMPGDO-UHFFFAOYSA-N 420.896 6.498 0 50 HKAA COc1ccc(/C=C(/C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1 2989239 AANQNAUZFHMXJS-RCCKNPSSSA-N 408.295 5.637 0 50 HKAA Clc1ccc([C@@H](NC2CCN(CCc3ccccc3)CC2)c2ccccc2)cc1 4022767 HTAALKGTQKFFAH-SANMLTNESA-N 404.985 5.726 0 50 HKAA Oc1ccc(Br)c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1 9804771 CKOKLGYJRJSQLC-UHFFFAOYSA-N 417.306 6.298 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccc(Br)cc2)n1-c1ccc(O)cc1 9968900 HSPSBEPVYJHTMA-VGOFMYFVSA-N 419.278 5.024 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@@H]1CCn1cccn1 12209988 CBPNDLQNMQDRAC-OAQYLSRUSA-N 400.526 5.445 0 50 HKAA O=C(Nc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1)c1ccccc1F 12375367 GELLRLJMABWDBG-UHFFFAOYSA-N 417.292 6.662 0 50 HKAA CC(=O)[C@@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 12868705 PATZWJFBWJISFP-OOVIJICOSA-N 402.619 5.126 0 50 HKAA biogenic CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]32)C1 43758047 RCXPTZJNVLDKKV-MVIZORQYSA-N 400.691 8.043 0 50 HKAA FC(F)(F)c1cccc([C@@H](c2ccccc2)N2CCC(Oc3ccccc3)CC2)c1 96027768 ZYIUEDKQQGSDGP-XMMPIXPASA-N 411.467 6.338 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CN2 253498055 KWVISVAMQJWJSZ-DBDVBLDNSA-N 413.646 5.287 0 50 HKAA 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 257358826 WQLVFSAGQJTQCK-DQOWMTOKSA-N 414.630 5.714 0 50 HKAA COc1cc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)ccc1O 409415442 ILKCYARFARKMRV-SFHVURJKSA-N 416.452 5.017 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@H]3c3cccc(F)c3)n2)cc1 1775976357 LOLCMQQZBXBFNW-LEWJYISDSA-N 413.452 5.593 0 50 HKAA O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1cccc2ccccc12)c1cccc2ccccc12 636965 SHDJQUJGDPEXFA-UIOOFZCWSA-N 422.528 5.464 0 50 HKAA CCOc1ccccc1N1CCN(C(=O)c2sc3cc(C)ccc3c2Cl)CC1 994755 WZFFLXAZGQOBMX-UHFFFAOYSA-N 414.958 5.224 0 50 HKAA Cc1ccccc1C(=O)Nc1ncc(Cc2cc(C(F)(F)F)ccc2Cl)s1 1079256 ZGXGOJUBERPGIM-UHFFFAOYSA-N 410.848 5.967 0 50 HKAA CCOc1cc2c(cc1OCC)[C@H](c1ccc(OC)cc1)N(c1ccccc1)C(=O)C2 1127429 CRDBPHZCALAKKF-SANMLTNESA-N 417.505 5.171 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)nc2c1 1170088 JOKIPMRUQLRFAC-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2cccc3ccccc23)s1 1217795 QZWFICQQOXXIST-UHFFFAOYSA-N 408.910 5.558 0 50 HKAA C[C@H](OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)cc1)C(Cl)=C(Cl)Cl 1233735 SVGKUHPFSRTFKI-BPNCWPANSA-N 420.695 5.164 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)OCCOc1ccc(Br)cc1 1753668 GVIBBBUSVLFTLL-UHFFFAOYSA-N 404.182 5.095 0 50 HKAA Cc1cccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)c1 1857216 ZBUOQZRWPNATGS-UHFFFAOYSA-N 402.457 6.180 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3C)c3ccccc3n2)c(C)c1 2081520 AZVVZHGSNXRNJS-UHFFFAOYSA-N 400.909 6.733 0 50 HKAA COc1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2523570 GNDWWDNMVHCULF-UHFFFAOYSA-N 407.926 5.889 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(O)c(OCC)c1)Nc1ccccc1-2 2920325 NRAHEMFKQYSLRP-HXUWFJFHSA-N 424.526 5.038 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1sc2ccccc2c1Cl 2968666 WHIMUXQCJVRCEU-UHFFFAOYSA-N 420.946 7.084 0 50 HKAA O=c1[nH]c(=S)n(C2CC2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12 20607997 ZEULUAVSHLIBEV-UHFFFAOYSA-N 421.488 5.276 0 50 HKAA Nc1ccc(Cl)c(Nc2cc(O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)c1 100052069 HIGHNNJJUXGDED-UHFFFAOYSA-N 404.084 5.517 0 50 HKAA CC[C@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 248246191 HCXVJBMSMIARIN-LVWDDHEPSA-N 412.702 7.801 0 50 HKAA O=C1C[C@H](c2ccc3nccnc3c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586549 VPLPCQPFKRNDNY-LJQANCHMSA-N 404.473 5.107 0 50 HKAA biogenic O=C(c1ccccc1Br)N1N=C(c2ccccc2F)C[C@@H]1c1ccccc1 328600349 XHCOITNZFUPECR-OAQYLSRUSA-N 423.285 5.580 0 50 HKAA CCCc1ccc(-c2ccc(-c3ccc(-c4ccc(F)c(F)c4)c(F)c3)cc2)cc1 2088617649 SSBQPGYFNMXMFY-UHFFFAOYSA-N 402.459 8.057 0 50 HKAA COc1cccc(N(C(=O)c2ccccc2)[C@H]2C[C@H](C)N(C(C)=O)c3ccccc32)c1 649766 JJQHLNHBNMTPOX-BVZFJXPGSA-N 414.505 5.228 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1 832686 VUJIKHANNZJKJV-HTAPYJJXSA-N 406.913 5.697 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(Cl)cc1 832687 VUJIKHANNZJKJV-VGOFRKELSA-N 406.913 5.697 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCCCC2)c1ccco1 1057511 XOCBYLNMQDMMNH-UHFFFAOYSA-N 414.914 5.768 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(C(C)C)cc1 1068002 KTONBMIRYVRZNB-UHFFFAOYSA-N 416.477 5.644 0 50 HKAA Clc1ccc(-c2noc(COc3ccc(Cl)cc3Br)n2)cc1 1109395 PAASKRQNHKVWOL-UHFFFAOYSA-N 400.059 5.385 0 50 HKAA Cc1cc(C)n(CCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1 1555065 UUPITLNVYVCTFW-UHFFFAOYSA-N 416.594 6.520 0 50 HKAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c1c(C)nn2-c1ccccc1 2733596 WKCPKRROZAKYIR-UHFFFAOYSA-N 412.276 5.489 0 50 HKAA O=C(C1=CCCC1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 12162069 MBRUGMRUICZBDC-UHFFFAOYSA-N 410.521 5.022 0 50 HKAA Fc1cccc(-c2cnc(C(F)(F)F)nc2C2CCN(Cc3ccoc3)CC2)c1 12279912 MGJNSHPILRVVQL-UHFFFAOYSA-N 405.395 5.274 0 50 HKAA O=C(Nc1ccnn1C1CCN(CCCc2ccccc2)CC1)c1ccccc1Cl 12470417 JTAYMTDXRLYBNG-UHFFFAOYSA-N 422.960 5.059 0 50 HKAA COc1ccc(C2(CN(C)C(=O)C3(c4ccccc4)CCCC3)CCCC2)cc1OC 16309371 KBEJBIVJYQPDCY-UHFFFAOYSA-N 421.581 5.486 0 50 HKAA CC(=O)OC/C=C1/CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253596919 YARSPKDZIPZAQS-OHDCGINCSA-N 400.559 5.370 0 50 HKAA O=C(NCc1ccc(F)cc1)[C@@H](Sc1ccc2ccccc2n1)c1ccccc1 334162607 CKFAYVBHPQZUJO-QHCPKHFHSA-N 402.494 5.524 0 50 HKAA Cn1cc(-c2cccc(CN[C@H](Cc3cccnc3)c3cccc(Cl)c3)c2)cn1 426077488 OLNVGZAKPYITOB-XMMPIXPASA-N 402.929 5.209 0 50 HKAA O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1 644956 OXFXMGKNXSFJIB-CQSZACIVSA-N 419.662 5.280 0 50 HKAA COc1ccc(Cl)cc1NC(=O)Nc1cnn(Cc2c(F)cccc2Cl)c1 1120058 WLZMCCGSEYOXGJ-UHFFFAOYSA-N 409.248 5.030 0 50 HKAA O=C(O)c1cccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 1773034 ZGXWIUMPEVPIHR-UHFFFAOYSA-N 410.260 6.045 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@@]1(C)CC1(Cl)Cl 2091434 WRGJZONLDCSXHJ-MRXNPFEDSA-N 421.155 5.377 0 50 HKAA O=c1oc2ccccc2c2c1[C@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c1-2 2296273 ZXMLDBYHBNUEPA-SANMLTNESA-N 419.436 5.857 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c(F)c(F)c(F)c(F)c1F 2757133 PKUAAFXLWNTKBM-UHFFFAOYSA-N 402.706 5.251 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccc(-c2ccccc2)cc1 2850366 LKXWCFYJHBJROJ-UHFFFAOYSA-N 407.429 5.916 0 50 HKAA O=S(=O)(/C=C/c1ccccc1)N1C=Cc2ccccc2[C@@H]1c1c[nH]c2ccccc12 4070459 CCPRLRGFKQTUSB-YEXLONIWSA-N 412.514 5.544 0 50 HKAA CCOc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 4185152 YTINMYMNWOFNNR-MHZLTWQESA-N 407.513 6.518 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2OCC)cc1 6048157 IWZMOHJGSVNWQJ-JYFHCDHNSA-N 414.505 5.726 0 50 HKAA C[C@@H]1CC[C@H]2C(=O)N(c3cccc(C(=O)Oc4ccc(C(C)(C)C)cc4)c3)C(=O)[C@@H]2C1 101877597 XUVZOOARONHAFF-NPFVIJTESA-N 419.521 5.129 0 50 HKAA COc1ccc2[nH]c(C(=O)Nc3ccc(NC(=O)C(C)(C)C)c(Cl)c3)c(C)c2c1 824757845 NPMDRZNHXXMYOK-UHFFFAOYSA-N 413.905 5.375 0 50 HKAA COC[C@H](c1ccccn1)N(C)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 1506397879 FNPSUVHNAWSLJW-GOSISDBHSA-N 407.461 5.043 0 50 HKAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)CCc1ccc(-c3ccc(Cl)cc3)[nH]1)C2 1704330434 JBBIHIBEDPFPCR-GGAORHGYSA-N 400.950 5.075 0 50 HKAA O=C(Nc1sc([C@H]2C[C@H]2c2ccccc2)nc1-c1cccs1)c1ccccc1 1857798876 DXRQMYZXQSTBPB-ROUUACIJSA-N 402.544 6.395 0 50 HKAA O=C(Nc1ccc(-n2cncn2)cc1)Nc1ccccc1Oc1ccccc1Cl 1875272787 TVYIWJXWOVOAEW-UHFFFAOYSA-N 405.845 5.357 0 50 HKAA COC(=O)c1ccc(CN2C[C@@H](c3ccccc3)c3ccccc32)cc1Br 1875343446 JCIPOSXIEPKRSD-FQEVSTJZSA-N 422.322 5.388 0 50 HKAA Cc1oc2cc(Br)c(OCc3ccccc3F)cc2c1C(=O)OC(C)C 623826 BFHSMDAWBAWEAU-UHFFFAOYSA-N 421.262 5.787 0 50 HKAA biogenic Cc1ccc(NC(=O)Nc2ccc(C)c(NC(=O)Nc3ccc(C)cc3C)c2)c(C)c1 641361 RFELLKMNUHQDCE-UHFFFAOYSA-N 416.525 6.517 0 50 HKAA Cc1c(C(=O)c2ccccc2)c2cc(O)ccc2n1-c1ccc(Br)cc1 759138 HDCQKEXHDBKLPC-UHFFFAOYSA-N 406.279 5.638 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cnn2c1N[C@H](c1ccco1)C[C@H]2C(F)(F)F 1068168 TWOJTCAODGATPF-HOCLYGCPSA-N 424.810 5.351 0 50 HKAA COc1ccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CCC4)cc1 1142590 CACCBRRWALLSDB-UHFFFAOYSA-N 421.547 5.357 0 50 HKAA Cc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)cc1C 1174798 PMEQLXHSMBYVPH-UHFFFAOYSA-N 417.328 5.560 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2c(F)cccc2Cl)sc2c1CC[C@H](CC)C2 2105101 XGSZQJZSMIBPFL-LBPRGKRZSA-N 423.937 5.413 0 50 HKAA O=C(Nc1cccc(Cl)c1)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 2203167 RKHNKDSBLCKGRC-UHFFFAOYSA-N 420.940 5.520 0 50 HKAA COc1ccc(C2(C(=O)NCC3(c4ccccc4)CCCC3)CCCC2)cc1OC 2299600 VSUWQKQJYFVVRX-UHFFFAOYSA-N 407.554 5.144 0 50 HKAA CCCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 2465875 QYLVZKMVAVPQMR-UHFFFAOYSA-N 409.551 5.257 0 50 HKAA O=C(COc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccc(Cl)cc1 2552229 ZQDFWCOQCNBYSZ-UHFFFAOYSA-N 408.812 5.514 0 50 HKAA CCOc1ccc(-c2csc(NC(=O)c3csc(C)c3C)c2C(=O)OC)cc1 2770599 LVCGVYBVXUAYRF-UHFFFAOYSA-N 415.536 5.531 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Cl)cc2)cc1 2814273 NSBMSTDGPGEQLK-UHFFFAOYSA-N 403.869 5.454 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3ccc(OCc4ccccc4)cc3)n2)cc1 2947124 WBVZRYIWKYVVFQ-UHFFFAOYSA-N 416.502 5.650 0 50 HKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccccc1F 4803591 IXHRZBSHPKLPKV-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA CSc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19877568 FYXFCWPUDBMEKG-UHFFFAOYSA-N 418.631 5.491 0 50 HKAA CN(Cc1cccnc1)C(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2c1 77252000 POFUJRFHBHVTHH-UHFFFAOYSA-N 411.383 5.181 0 50 HKAA Cn1cccc1[C@H]1CCCN1C(=O)N[C@@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 482373352 YIXKYNHDCKUJKO-CVEARBPZSA-N 419.369 5.194 0 50 HKAA CCc1nc(C)c(C(=O)N(C)Cc2c(OCc3ccccc3)ccc3ccccc23)o1 1875303436 XGVIUISJBJRREJ-UHFFFAOYSA-N 414.505 5.550 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1)c1cccs1 1067744 GEHNCNYLOOFMDH-UHFFFAOYSA-N 406.894 6.059 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1 1068004 SWNBRKVFRYIEOV-UHFFFAOYSA-N 416.521 5.317 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c(C)c1 1207167 YFDVHNPNXANNIW-UHFFFAOYSA-N 404.491 5.303 0 50 HKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c(C)c1 1301899 LRRMCHBGQDKYBW-UHFFFAOYSA-N 423.325 5.685 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 2222132 VUBZFXYCJZEJND-UHFFFAOYSA-N 424.859 5.867 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccco2)CCCCC3)cc1 2495430 GUOIOEWTIQMXQV-UHFFFAOYSA-N 408.523 5.101 0 50 HKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCC3CCCCC3)c2C(N)=O)C1 2737021 QQUFYAKEADBGIM-INIZCTEOSA-N 404.620 5.687 0 50 HKAA COc1cc(Cl)c(S(=O)(=O)Oc2c(Cl)cccc2Cl)cc1Cl 2835164 JTDKAPKOEZMRQN-UHFFFAOYSA-N 402.082 5.077 0 50 HKAA NC(=S)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 4256406 NKXGLIKNWMXKHX-KXXLANPWSA-N 416.377 5.833 0 50 HKAA COc1ccc(C)cc1NC(=O)CCc1ccc(-c2ccc(Br)cc2)o1 4542713 SVOREYYGVASFAW-UHFFFAOYSA-N 414.299 5.597 0 50 HKAA CC[C@@H](C)N(C(=O)C(F)(F)F)c1ccc(N(C(=O)C(F)(F)F)[C@H](C)CC)cc1 5673919 BEERDLZZARLXSR-VXGBXAGGSA-N 412.374 5.074 0 50 HKAA O=C(Nc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20166038 WBWKKQXFSNDENL-UHFFFAOYSA-N 405.929 5.279 0 50 HKAA O=C(Nc1ccc(F)cc1F)Nc1ccc(Br)cc1Br 20436038 LJAPKGDVGLTMEJ-UHFFFAOYSA-N 406.024 5.134 0 50 HKAA COc1cc(Br)c(CN(C)Cc2cccc3ccccc23)cc1OC 55291816 MZXFOODZTYOSMM-UHFFFAOYSA-N 400.316 5.252 0 50 HKAA 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 257349527 OSPYNJYSTBNWEX-GMNCRMDNSA-N 402.707 7.859 0 50 HKAA CC(C)n1ccc2c(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cccc21 263584822 BFXPEPYEGLMSDT-VKZLBCMESA-N 417.597 5.257 0 50 HKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3cccs3)C2=C1O 888089556 MZNAKJUKIQLDKH-NRFANRHFSA-N 405.523 5.209 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Br 666907 DMWUUGFQGQMIFN-UHFFFAOYSA-N 423.738 5.354 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C(c1ccccc1)c1ccccc1 1782920 RJPYIWJBTOSVGN-UHFFFAOYSA-N 420.537 6.734 0 50 HKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1 2079343 QMDBPCZVDFZWSF-LJQANCHMSA-N 409.485 5.947 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(Br)c1CC(C)C 2297170 DVWYMIQSALXKPW-UHFFFAOYSA-N 410.333 5.138 0 50 HKAA Cc1ccc(-n2c(SCc3ccccc3C)nnc2-c2ccc(Cl)cc2)cc1 2363168 PIMZXIFZYNEXAT-UHFFFAOYSA-N 405.954 6.497 0 50 HKAA COc1ccc(CCNC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1OC 2859024 FZSRDHDYBJKADF-UHFFFAOYSA-N 408.523 5.025 0 50 HKAA CC(C)CCC[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 4096811 MCKLJFJEQRYRQT-MGNSQDQZSA-N 402.663 6.504 0 50 HKAA endogenous,in-man O=C(NCCCCCCNC(=O)Nc1cccc(Cl)c1)Nc1cccc(Cl)c1 4975851 YQZGWAFOWKCIDP-UHFFFAOYSA-N 423.344 5.497 0 50 HKAA CC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 5498391 ZAIFMZZEMNREOG-JTHBVZDNSA-N 411.332 6.672 0 50 HKAA Cc1ccc(-c2cc(C(=O)NCc3ccncc3)c3cc(Cl)ccc3n2)c(C)c1 6613388 JMGBZTZFWAXPSN-UHFFFAOYSA-N 401.897 5.497 0 50 HKAA CC1=C(CCN2CCC3(CC2)C[C@@H]3C(=O)N(C)Cc2cscn2)C(C)(C)CCC1 12041036 DKIVGHDVTAFWIH-OAQYLSRUSA-N 415.647 5.120 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccc(F)cc4)CC3)cc2)c1 12574238 FZWCHEJUESSCFR-UHFFFAOYSA-N 416.496 5.292 0 50 HKAA O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C[C@@H]1CC=CCC1)CC2 15001312 PVNDHIRRUCEZMJ-VWNXMTODSA-N 406.614 5.073 0 50 HKAA O[C@]1(c2ccccc2)[C@H](c2ccccc2)C[C@H](c2ccccc2)[C@]1(O)c1ccccc1 247848476 FTSXSXLOHBZBNZ-VJLHXPKFSA-N 406.525 5.733 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@]4(O)C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 257348967 KKCUYJKFHVZXJO-PZNKKFGXSA-N 414.674 6.526 0 50 HKAA Cc1ccc(N(C(=O)C[C@H](C)c2ccccc2C(F)(F)F)C2CCCCC2)nc1 1875346431 DJNJMTQPWSYQBY-KRWDZBQOSA-N 404.476 6.268 0 50 HKAA Fc1ccc(COc2ccc3c(c2)CCN(Cc2cc4cc(Cl)ccc4[nH]2)C3)cc1 1875353027 UVBVDTPVBYLKRT-UHFFFAOYSA-N 420.915 6.098 0 50 HKAA Cc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)c2c3c(sc2n1)CCCC3 719357 BOVVGRSKUWIGLV-UHFFFAOYSA-N 421.950 5.402 0 50 HKAA COc1ccc(Br)cc1/C=C1\SC(=O)N(c2cccc(Cl)c2)C1=O 1011788 OANUGBSRXIHZQZ-NVNXTCNLSA-N 424.703 5.352 0 50 HKAA CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccs1 1077428 HUJVBCPDGKNVLA-UHFFFAOYSA-N 420.563 5.424 0 50 HKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)cc1 1136443 FOQZXRHMLCQMBJ-UHFFFAOYSA-N 413.926 5.183 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1 1177572 CHEWSSNUIVXQJD-UHFFFAOYSA-N 416.506 5.140 0 50 HKAA COC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CC[C@@H](C)C2 1940285 ZTRCOCGUBQBJGT-OAHLLOKOSA-N 405.519 5.579 0 50 HKAA C[C@@H]1C[C@@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1 2981062 FCOANDILHCHPAI-OPAMFIHVSA-N 421.338 6.041 0 50 HKAA CCOCN(C(=O)CSc1nc2ccccc2s1)c1c(C)cccc1CC 4146023 VTQMSUZUSROQDW-UHFFFAOYSA-N 400.569 5.286 0 50 HKAA CCC(=O)Oc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1 4560180 KJACUHOBBZTVSR-UHFFFAOYSA-N 422.528 6.762 0 50 HKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1Br 5051017 APYDFDHECXQOAB-UHFFFAOYSA-N 402.675 6.147 0 50 HKAA CC(C)CC(=O)[C@@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 11771166 OAHXQKIREIGKSK-JOCHJYFZSA-N 417.553 5.077 0 50 HKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 13778264 CMYKWSFOAGVCNX-AHWVRZQESA-N 410.904 6.736 0 50 HKAA CC(=O)N1CCOc2c(cc(-c3cccc(Cl)c3)cc2OCc2ccsc2)C1 14951220 SSJDVZCIOCIUOM-UHFFFAOYSA-N 413.926 5.388 0 50 HKAA COc1ccc(OC)c2c1[C@H](c1ccc(Br)cc1)O[C@@H]1CCCC[C@H]21 15024570 XUCXXQOFQMYVJS-MRUHUIDDSA-N 403.316 5.612 0 50 HKAA Oc1ccc(CN(Cc2ccccc2)Cc2ccc(O)c3ncccc23)c2cccnc12 95615566 LWPMUMIMHKHREW-UHFFFAOYSA-N 421.500 5.397 0 50 HKAA c1ccc(-n2c3ccccc3c3cc(-c4ccc5[nH]c6ccccc6c5c4)ccc32)cc1 113427747 GKTLHQFSIDFAJH-UHFFFAOYSA-N 408.504 8.085 0 50 HKAA in-vitro COC(=O)c1scc2c1NC(=O)C2(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875347234 RURWMKMBVDLOGV-UHFFFAOYSA-N 418.301 5.128 0 50 HKAA O=C(N=c1cc(-c2ccsc2)[nH][nH]1)Nc1ccc(CSc2ccc(F)cc2)cc1 1875352903 FOQDRRURHVKBPQ-UHFFFAOYSA-N 424.526 5.636 0 50 HKAA CN(C(=O)[C@H]1C=CCCC1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 2325817613 GUAAZRSDFHSFQU-CEXJFXJFSA-N 414.376 6.775 0 50 HKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccc(F)cc1 950726 FJDULEWLCBODBO-UHFFFAOYSA-N 410.784 5.597 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)[C@H](C)Oc3ccc(Cl)cc3C)cc2)cc1 957935 NDGMGVXUYFASOF-KRWDZBQOSA-N 423.896 5.582 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(CSc2ncccn2)cc1 1051529 BSMDTCMGLJFPPD-UHFFFAOYSA-N 423.847 5.693 0 50 HKAA COc1ccc(NC(C)=O)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 1201280 XYJQPJFBHVBOFM-UHFFFAOYSA-N 411.461 5.121 0 50 HKAA O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2ccc(Cl)cc2)cs1 1921605 DQKPRDKYSOMPIE-UHFFFAOYSA-N 408.693 6.544 0 50 HKAA Cc1ccccc1OCCOc1ccccc1/C=C1/N=C(c2ccccc2C)OC1=O 2822897 UBWMYYWOVRVTTI-OQKWZONESA-N 413.473 5.106 0 50 HKAA COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1F 4148486 QKTUUPCFPKVPHG-UHFFFAOYSA-N 406.501 5.626 0 50 HKAA aggregator O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1cccs1 4592696 FPPAUYAJXLVESE-UHFFFAOYSA-N 412.514 5.771 0 50 HKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910756 NTGQTTWIUJSIJR-IPFXWSOASA-N 421.581 6.269 0 50 HKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccccc1OC 4948090 GZJYUKUPCQZQKP-UHFFFAOYSA-N 410.558 5.770 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(-c2cc3ccccc3oc2=O)cc1 5063570 ATNVKBQQZORCCN-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA Cc1c(CN2CCC(O)(Cc3cc(-c4ccccc4)no3)CC2)[nH]c2c(C)cccc12 12456446 YTBAHOFGYWRIMR-UHFFFAOYSA-N 415.537 5.009 0 50 HKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12561816 QCIDOIDUBJUKQP-IRLDBZIGSA-N 423.285 5.831 0 50 HKAA CCc1ccc(CN2CCC(C(=O)Nc3ccccc3-c3cccc(OC)c3)CC2)o1 12710461 QJANELVGSQBTES-UHFFFAOYSA-N 418.537 5.368 0 50 HKAA Nc1c(C(=O)Nc2cccnc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 16393854 NANHOJKPZGIURD-UHFFFAOYSA-N 414.412 5.212 0 50 HKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccncc1)C2 23250614 NVGURAVNDMDULE-UHFFFAOYSA-N 402.519 5.367 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)ccc21 243956721 CCPMAALZHMJSHK-NSOVKSMOSA-N 415.625 6.043 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5cccs5)CC[C@]43C)[C@H]1CCC2=O 257349852 RUXMZJKPKQJENT-GVOHNIQESA-N 400.584 5.885 0 50 HKAA CCOC(=O)c1ccccc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 995342 KMUFTGCJOXKHKU-UHFFFAOYSA-N 402.475 5.392 0 50 HKAA COc1cc(OC)cc(C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)c1 1181163 GNSUNUXOEOLKBV-MHZLTWQESA-N 415.533 5.839 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(OC(=O)Nc2ccc(Cl)cc2)cc1 1233784 PYUFXNRXLQZLNC-UHFFFAOYSA-N 416.264 6.248 0 50 HKAA CCc1sc(-c2nc3c4c(CC)c(C)sc4ncn3n2)cc1Br 2808801 IMJYXTVTLDZUCQ-UHFFFAOYSA-N 407.362 5.263 0 50 HKAA O=C(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCCC1 2858626 DTDGMLGAAIIOKA-UHFFFAOYSA-N 408.354 5.428 0 50 HKAA Cc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 3672569 GGEHJVGXZKBQMC-UHFFFAOYSA-N 411.839 6.517 0 50 HKAA CCSc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1 4740507 WZKGOYWVXXEQON-UHFFFAOYSA-N 406.507 5.312 0 50 HKAA Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2Cl)n1 12595795 VQOWXFRZSBIEEC-QHCPKHFHSA-N 401.897 5.313 0 50 HKAA COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccc(OC)cc3)C2)cc1 13496988 AONSBJDHPHINKE-HSZRJFAPSA-N 417.534 5.252 0 50 HKAA C[C@@]12CC3CC(C(=O)NC(=S)Nc4ccc(Br)cc4)(C1)C[C@](C)(C3)C2 15799555 JSDQVDJKXLHASM-GOSFSIBNSA-N 421.404 5.259 0 50 HKAA Fc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25582440 DXQIZTGDUMNTFG-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA COc1cccc2cc([C@H]3CC(c4ccc(Cl)cc4)=NN3C(C)=O)c(Cl)nc12 170612545 XUSOGMSPDFQJJM-GOSISDBHSA-N 414.292 5.248 0 50 HKAA Cc1ccc(Nc2nc(COC(=O)c3ccnc(-c4ccccc4)c3N)cs2)cc1 1875352105 UESZXGFWZPWDCA-UHFFFAOYSA-N 416.506 5.196 0 50 HKAA O=C(N[C@H](c1ccccc1)c1ccc2c(c1)CCCO2)c1cnoc1Cc1ccccc1 2325825351 NFMQBZIXYWLKFT-AREMUKBSSA-N 424.500 5.110 0 50 HKAA CC(=O)c1cccc(NC(=O)c2ccc(COc3ccc(Br)cc3)cc2)c1 676065 YFERDGJOZQLVGO-UHFFFAOYSA-N 424.294 5.483 0 50 HKAA CC(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)C)cc3)c2)cc1 1140176 VFPFOCVZUNZIQE-UHFFFAOYSA-N 400.522 6.438 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1sc2ccccc2c1Cl 1185287 PWBYDWFHMTXHCJ-UHFFFAOYSA-N 404.878 6.615 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ncccc3Cl)c3ccccc3n2)cc1OC 1217287 WCRDCVMRSMGQKH-UHFFFAOYSA-N 419.868 5.220 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)cc1OC 2749602 GZSDYGWZPKEUOJ-ZBFHGGJFSA-N 401.572 5.407 0 50 HKAA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2 2783224 UQXTVPOSZZATBU-UGSOOPFHSA-N 415.555 5.072 0 50 HKAA O=C(CSCc1ccccc1Br)Nc1cc(Cl)ccc1Cl 2852807 DDZWPNZHUNBOLA-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1Cl 2924966 HZMLBLGDGXSARA-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Cl)cc1)O2 6048346 MMIWJINCWMWRSN-UPVQGACJSA-N 404.897 5.981 0 50 HKAA COc1ccc(N[C@H]2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1OC 12308265 GUPKNSOUJGGHSQ-QHCPKHFHSA-N 416.521 5.088 0 50 HKAA CCn1c(SCc2cccc(Cl)c2)nnc1-c1csc2c1CC[C@@H](C)C2 14054782 SXSXOQXYPHSJID-CYBMUJFWSA-N 404.004 6.097 0 50 HKAA Cc1ccc2nc(OCc3ccccc3Cl)c(CNCc3cnn(C)c3C)cc2c1 15007744 UNJDKPOZVWZOOA-UHFFFAOYSA-N 420.944 5.107 0 50 HKAA CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(CC)s3)nc21 20608053 KVZIRPMVFWRDSI-UHFFFAOYSA-N 413.490 5.564 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257349108 LNGLEOIUQBVRRY-PAHPABNYSA-N 400.647 6.856 0 50 HKAA CC(C)C[C@H](C(=O)N1CCC[C@H]1c1nc2ccccc2n1CC(C)C)n1cccc1 263587393 GJLLYKUCXPQLIK-XZOQPEGZSA-N 406.574 5.445 0 50 HKAA CC(C)(C)[C@@H]1CC[C@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1772717564 MMQPFUTUWZQBLA-OPAMFIHVSA-N 407.510 5.147 0 50 HKAA O=C(Nc1sc([C@@H]2C[C@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 1857799062 MIUSGUVTMWSEOB-LEWJYISDSA-N 414.505 6.473 0 50 HKAA CCOCCCNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(Cl)c1 1857799878 KVUORRUQLAXERY-UHFFFAOYSA-N 406.917 5.579 0 50 HKAA CC(C)Oc1ncc(Cl)cc1NC(=O)c1ccc(COc2ccccc2)s1 2325853405 OPZXRDZYSWZLTJ-UHFFFAOYSA-N 402.903 5.415 0 50 HKAA Cc1oc2cc(Br)c(OCC(=O)C(C)(C)C)cc2c1C(=O)OC(C)C 623944 OZXBJEWGALTNBA-UHFFFAOYSA-N 411.292 5.063 0 50 HKAA Cc1cccc(Oc2coc3cc(OC(=O)c4cccc(Cl)c4)ccc3c2=O)c1 703394 HICJCODPRGDHOV-UHFFFAOYSA-N 406.821 5.766 0 50 HKAA C[C@H](Oc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)C(=O)c1ccccc1 993040 XDMPBVWZHVVTSQ-AWEZNQCLSA-N 414.288 5.896 0 50 HKAA COc1ccc(OC)c([C@H](C)NC(=O)Nc2ccc(Br)cc2Cl)c1 1121996 UEJIEJKMCUWGLU-JTQLQIEISA-N 413.699 5.002 0 50 HKAA CCc1cc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2cc1OC(C)=O 1155918 CXNNANOLYLWOAA-UHFFFAOYSA-N 400.430 5.740 0 50 HKAA COc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3Cl)c2)c1 1209600 NCYUHHZVCWIRLQ-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA aggregator Nc1ccc(Sc2ccc(Cc3ccc(Sc4ccc(N)cc4)cc3)cc2)cc1 2023176 BAWCPYMXVTWMEG-UHFFFAOYSA-N 414.599 6.744 0 50 HKAA Cc1cccc2c(C(=O)Oc3ccc(Br)cc3)cc(-c3ccccc3)nc12 2079461 HXCZLAUYZWMMQJ-UHFFFAOYSA-N 418.290 6.192 0 50 HKAA CCCc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c(Cl)cc12 2918117 UWCMOHSSNJSKLZ-UHFFFAOYSA-N 407.691 5.740 0 50 HKAA C[C@@H](c1ccccc1)[C@H]1NC(=O)c2nc(C(F)(F)F)cc(-c3cccs3)c2N1 6763600 TYCPKFMEERNDKD-BBATYDOGSA-N 403.429 5.114 0 50 HKAA O=C(O)c1cc(-c2ccccc2Br)nc2cc(Br)ccc12 6884700 RUZIGMSHWBDOAS-UHFFFAOYSA-N 407.061 5.125 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1 7017968 JSHDLBRMLUNIAD-MTJSOVHGSA-N 424.283 5.917 0 50 HKAA Cc1oc(-c2ccc(F)cc2)nc1CN1CCC(c2nc3ccc(F)cc3[nH]2)CC1 20203513 FVZITQKCNIJPNY-UHFFFAOYSA-N 408.452 5.184 0 50 HKAA O=C(c1ccccc1)[C@@]1(c2ccccc2)CCC(c2ccccc2)=C(c2ccccc2)O1 71770111 PWEVZVYGRGHOGN-PMERELPUSA-N 416.520 7.144 0 50 HKAA CC(C)(C)c1ccc(Oc2ccc(C(=O)O)cc2)c(Oc2ccc(C(=O)O)cc2)c1 146981376 SMBJWBRTDHDUMR-UHFFFAOYSA-N 406.434 5.965 0 50 HKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccc(Cl)cc3)C[C@H]12 253500697 FDGCFEWJEHAVJT-COLHWLQKSA-N 413.001 6.018 0 50 HKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1cccc2ccc(C)nc12 1875318673 LHWURCAAZRXPHW-UHFFFAOYSA-N 413.539 5.532 0 50 HKAA Cc1cc(OC(=O)Nc2cccc(Cl)c2)c(C)cc1I 641141 WUNHGWWITNSXKD-UHFFFAOYSA-N 401.631 5.172 0 50 HKAA Cc1sc(NC(=S)NC(=O)c2cccs2)nc1-c1ccc(C(C)C)cc1 653807 SKLSKLWRBDOLFN-UHFFFAOYSA-N 401.582 5.430 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1cccc(C)c1C 666940 GKHXWGUNNFPRJU-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA COc1ccc(C(=O)NC(=S)Nc2nc(-c3cccc4ccccc34)cs2)cc1 1158693 UZYNJJAWNJJVQG-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA CCOc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccs4)ccc3o2)cc1 1175034 MNXGJURHYAGMLS-UHFFFAOYSA-N 423.519 5.082 0 50 HKAA COc1cc(SC)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1794278 OCNMEHXUHIFFNX-UHFFFAOYSA-N 411.910 5.554 0 50 HKAA O=C(NC(=O)c1c(Cl)cc(Cl)nc1Cl)Nc1ccc(Cl)c(Cl)c1 2054178 AMPNDQSLZKUCQN-UHFFFAOYSA-N 413.475 5.311 0 50 HKAA Cc1ccccc1C(=O)N[C@@H](Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2071825 FFDONMFPUHVNMU-LJQANCHMSA-N 407.728 5.686 0 50 HKAA O=C(O)CC[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 2572409 GQTVSSUIIKDXQC-LJQANCHMSA-N 415.489 5.001 0 50 HKAA in-vitro COc1cc2c(cc1NC(=O)/C(=C/c1ccccc1)c1ccccc1)oc1ccccc12 2743890 MCDDVQSKZSOTPB-CJLVFECKSA-N 419.480 6.774 0 50 HKAA CCCC(=O)N(c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)c(C)s1 2838764 GRHSJWZSCNWWTG-UHFFFAOYSA-N 405.350 6.890 0 50 HKAA Cc1cc(OCC(=O)Nc2ccccc2-c2ccccc2)c(C)cc1Br 2881199 VVZYOUXBTLHUGT-UHFFFAOYSA-N 410.311 5.750 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCC3)cc1 2904326 ZNXGBQSSHZACOJ-UHFFFAOYSA-N 412.536 5.202 0 50 HKAA COc1cc(CNCc2cccnc2)cc(Cl)c1OCc1ccc(Cl)cc1 4413537 CKQWQXHKLDPGSV-UHFFFAOYSA-N 403.309 5.266 0 50 HKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c1 4741175 YLMNRIYBBDQDRA-ZDUSSCGKSA-N 412.942 5.839 0 50 HKAA Cc1cc(-c2ccc(Cl)cc2)nc(SCC(=O)N2CCCc3ccccc32)n1 4821352 OEHUPWWHTKXUOD-UHFFFAOYSA-N 409.942 5.177 0 50 HKAA CC(=O)Nc1c(C)cc(C(c2ccccc2)c2cc(C)c(NC(C)=O)c(C)c2)cc1C 4949061 LIPBNFXOGTVAPH-UHFFFAOYSA-N 414.549 6.017 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCC1=CCCCC1 6145357 XSMQGQTXSIJELC-UHFFFAOYSA-N 400.569 5.379 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC2=CCCCC2)c(F)c1 12192310 UOFFUSSGNQHSLD-SANMLTNESA-N 418.512 5.680 0 50 HKAA COc1ccccc1C(=O)Nc1ccnn1C1CCN(C[C@@H](C)CCC=C(C)C)CC1 12210555 CDZJSAWNTQTAPC-FQEVSTJZSA-N 424.589 5.163 0 50 HKAA CCn1c(CN2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)nc2ccccc21 12315587 FPIXIFDMVAIYBY-LJQANCHMSA-N 422.548 5.135 0 50 HKAA Fc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12561812 QCIDOIDUBJUKQP-UNMCSNQZSA-N 423.285 5.831 0 50 HKAA CN(C[C@@H]1CCCN(CCc2ccc(F)cc2)C1)C(=O)c1ccc2ccccc2c1 12709615 IDKIEVZLPDVTEG-NRFANRHFSA-N 404.529 5.006 0 50 HKAA CCN(CC)C(=O)c1sc2ncnc(NCc3cc4ccccc4s3)c2c1C 14958261 SWFAAFWDGSARFS-UHFFFAOYSA-N 410.568 5.309 0 50 HKAA Cc1ccc(-c2nn(S(=O)(=O)c3ccccc3)c(-c3ccc(C)cc3)c2C)cc1 20617853 WCMOSUFERAJUEM-UHFFFAOYSA-N 402.519 5.379 0 50 HKAA Cc1c(C)c(C)c2c(c1C)c(C(=O)c1cccc3ccccc13)c(C)n2CC[C@@H](C)O 86032882 MZMAOUFQMUFPEH-MRXNPFEDSA-N 413.561 6.339 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)C4=CC[C@]23C)O[C@]12CC[C@@H](C)CO2 1848443687 QCVKYDNFSXDPSW-XYMIYXNTSA-N 414.630 5.714 0 50 HKAA O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1cccs1 1857798656 URGFFFHVDBKACT-IAGOWNOFSA-N 420.465 5.628 0 50 HKAA C[C@@H](NC(=O)N1CCC[C@]1(C)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1 1875305888 LPIRECPWIVUXGQ-JLTOFOAXSA-N 410.867 6.141 0 50 HKAA O=C(CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21)Nc1cccnc1O 2325829153 AMQSOGWWGWXPGN-UHFFFAOYSA-N 400.265 5.231 0 50 HKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)Nc1cccc2ccccc12 662656 ZOGUZIFVWRDORS-UHFFFAOYSA-N 418.500 6.014 0 50 HKAA Cc1cccc(Oc2coc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)c1 942717 VZZAKTWDFIMMQN-UHFFFAOYSA-N 406.821 5.766 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1C 1182344 KTKRLFWPXGDCPF-UHFFFAOYSA-N 408.461 5.143 0 50 HKAA Cc1sc2nc(SC/C=C/c3ccccc3)n(-c3ccccc3)c(=O)c2c1C 2286519 VIOLLDRLNMZCQT-FMIVXFBMSA-N 404.560 5.870 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1OC 2819088 MASOFIVJQDMCRK-UHFFFAOYSA-N 406.935 5.208 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 2843033 TWOQOQMYFSZPQM-UHFFFAOYSA-N 416.546 6.278 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 13751034 XSGYHOUEGCHLDK-JTHBVZDNSA-N 419.322 6.000 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2cccs2)cc1 25782627 IUMXMODYAXVCHJ-YLJYHZDGSA-N 419.308 6.436 0 50 HKAA CC(C)N(c1nc(Cl)c(C(=O)Nc2ccccc2Cl)c(Cl)n1)C(C)C 170600402 WRSONCYMONMLLI-UHFFFAOYSA-N 401.725 5.312 0 50 HKAA CC(C)c1csc(CCN2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)n1 252536494 IRYKXZNPEGWVCR-UHFFFAOYSA-N 410.568 5.195 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](Oc4ccccc4)CC[C@H]32)C1 253610021 QGVHXFRFMBIZJE-GUIKAASRSA-N 422.653 7.581 0 50 HKAA CC(=O)c1cc(C)cc2c1N(C(=O)CSc1nc(C)cc(C)n1)C(C)(C)C[C@@H]2C 334160981 QBMKDHDLDWKDHQ-AWEZNQCLSA-N 411.571 5.016 0 50 HKAA CC(C)[C@@H]1C(=O)Nc2cc(Cl)ccc2N1C(=O)[C@@H](C)[C@@H](C)c1ccc(Cl)cc1 1875346907 OLZFBMJKVVJXPF-LAPQFRIASA-N 419.352 5.743 0 50 HKAA CO[C@@H](C(=O)NC(C)(C)c1ccccc1C(C)C)c1ccccc1Br 2325828747 PZLSUWOAMGJKDE-LJQANCHMSA-N 404.348 5.312 0 50 HKAA CCc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C(=O)OC(C)C)cs1 650610 XTNOTMPONVELMM-UHFFFAOYSA-N 423.556 5.063 0 50 HKAA COc1ccc(NC(=O)[C@H]2CCCN(CCCc3ccccc3)C2)cc1OCC(C)C 856867 JSXHJZHAZDOQRY-QFIPXVFZSA-N 424.585 5.013 0 50 HKAA O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1ccc(F)cc1 865374 SDJYGSYSMSPBLV-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA Cc1ccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)c(C)c1 1154128 RPZDSWYUGMWNPL-UHFFFAOYSA-N 422.278 5.659 0 50 HKAA CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)/C=C/c1ccco1 1895300 VYZRCKKXOWLNLA-OUKQBFOZSA-N 423.534 6.134 0 50 HKAA CCCOC(=O)c1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 2755381 DLESJEOOBNDQCD-UHFFFAOYSA-N 416.502 5.782 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cccc2ccccc12 2762764 GACZQQYVDRCAJL-UHFFFAOYSA-N 404.901 5.999 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc2ccccc12 2814311 UORBDLCSLVKBEB-UHFFFAOYSA-N 423.969 5.610 0 50 HKAA Cc1ccc(-c2nc(N(C(=O)Cc3ccccc3)c3cccc(F)c3)sc2C)cc1 2838947 KGLJQLBKGLLWGJ-UHFFFAOYSA-N 416.521 6.473 0 50 HKAA CCc1ccc(CCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)o1 2859406 QBHQQNXNLOWSEL-UHFFFAOYSA-N 408.445 5.479 0 50 HKAA COc1ccc(OC)c(NC(=O)[C@@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)c1 4380822 LSIBCNNOKQTVSD-QFIPXVFZSA-N 401.506 5.265 0 50 HKAA Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)NC23CC4CC(CC(C4)C2)C3)c1 4761491 FGGHEPCWBIZMJR-UHFFFAOYSA-N 417.593 6.396 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c(C)c1 25582377 WMKWCSATMUZUNX-VWNXMTODSA-N 423.343 6.853 0 50 HKAA Cc1ccc([C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 71787064 WNJZKYBDLVGNQW-JGCGQSQUSA-N 424.587 8.162 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)O[C@H]1CCCC[C@@H]21 169678602 ONNBSYIGYVFIKL-UQASEVPWSA-N 403.316 5.612 0 50 HKAA CN(C(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1)c1ncccn1 170619864 HKSYARQOMOTEJH-UHFFFAOYSA-N 409.898 5.445 0 50 HKAA CCO[C@@H]1C[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)C12CCC2 170638793 VJGUQFRSCKCGTR-LSDHHAIUSA-N 409.313 5.034 0 50 HKAA Cc1ccc(-n2nc([C@H]3CCCO3)nc2-c2ccc(C)cc2Br)c(C)c1 1875347839 UDLAEMAWZBCIKS-LJQANCHMSA-N 412.331 5.474 0 50 HKAA O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 674349 JUZIPVSNAPQBPW-UHFFFAOYSA-N 406.096 5.658 0 50 HKAA Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)Cc1cccs1 693114 YOKRTKBCWWBYEQ-UHFFFAOYSA-N 419.333 5.797 0 50 HKAA O=C(Nc1ccccc1Oc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12 1074156 MLHDWNNBRWHBSI-UHFFFAOYSA-N 417.468 6.341 0 50 HKAA CSc1c(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)n(C)c2ccccc12 1079348 JQNXQYXZJWEKIL-UHFFFAOYSA-N 410.873 5.249 0 50 HKAA CC(=O)O[C@H](C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 1107364 USWLZSIDDAZYPY-QHCPKHFHSA-N 412.445 5.252 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)c(C)c1 1109683 PFKDVWLPNPVAFJ-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@H](CC)C3)cs1 2105146 HYIBYJGQXUTAAB-ZDUSSCGKSA-N 405.585 5.704 0 50 HKAA CC[C@@H]1CCc2c(sc(NC(=O)c3c(Cl)cccc3Cl)c2C(=O)OC)C1 2114787 XTQYEZGNAHCUKM-SNVBAGLBSA-N 412.338 5.609 0 50 HKAA Cc1cc(OC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc(C)c1Br 2167814 GBBJCVARLLXLGQ-UHFFFAOYSA-N 422.628 6.349 0 50 HKAA O=C(NC(=S)Nc1ccccc1O)c1ccc(-c2ccc(Cl)cc2Cl)o1 2886257 FCCYISYNJONSFK-UHFFFAOYSA-N 407.278 5.086 0 50 HKAA CC(C)c1ccccc1NC(=O)COc1c(Cl)cc(Cl)c(Cl)c1Cl 4541781 ZWXFITHHFDZSRS-UHFFFAOYSA-N 407.124 6.441 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O 5758832 OYXZMSRRJOYLLO-KGZHIOMZSA-N 402.663 6.360 0 50 HKAA endogenous,in-man Cc1ccc([C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)N2Cc3ccccc3C2=O)cc1 8592705 FCVXSLYUINJXAH-JOCHJYFZSA-N 422.887 5.513 0 50 HKAA CC1=C(CCN2CCC3(CC2)C[C@H]3C(=O)N(C)Cc2cscn2)C(C)(C)CCC1 12041035 DKIVGHDVTAFWIH-NRFANRHFSA-N 415.647 5.120 0 50 HKAA CCCCN(C)C(=O)c1sc2ncnc(NCCc3c[nH]c4ccccc34)c2c1C 12050701 CWQSBARRARSMLB-UHFFFAOYSA-N 421.570 5.008 0 50 HKAA O=C(O/C(=C/c1nccn1Cc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 13633950 ITBGEDNXLQGPLW-HAVVHWLPSA-N 414.892 5.940 0 50 HKAA c1ccc(OCc2nc3ccccc3n2C2CCN(Cc3cccs3)CC2)cc1 14984936 TVLPWDMFJYYKIJ-UHFFFAOYSA-N 403.551 5.514 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2c(O)ccc3ccccc23)n1-c1ccccc1Cl 16319596 DLERHVACUJFYKX-JQIJEIRASA-N 424.887 6.068 0 50 HKAA c1ccc(CCN(Cc2ccccc2)Cc2cccc(OCc3ccccc3)c2)cc1 19810096 IPNODZKIAJOAQZ-UHFFFAOYSA-N 407.557 6.511 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc32)cc1 20615458 DAFXVFZXZDHIIP-UHFFFAOYSA-N 423.438 6.301 0 50 HKAA CCCCOc1ccc(S(=O)(=O)Oc2ccc(Cl)c3cccnc23)cc1C 170615026 KHRVYXZHQJYMRC-UHFFFAOYSA-N 405.903 5.143 0 50 HKAA 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 254772523 YGJKELZDRWFHOR-JHXSBALCSA-N 404.679 6.584 0 50 HKAA Cn1ncc(C(=O)N[C@H]2CCc3ccc(-c4ccccc4)cc32)c1Cc1ccccc1 2325840717 MVCYZRPJQIGCMR-VWLOTQADSA-N 407.517 5.095 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2 722305 HURYGULCOZHDKZ-UHFFFAOYSA-N 404.535 5.369 0 50 HKAA COc1ccc(C2=Nc3ccccc3S[C@@H](c3ccc(OC)c(OC)c3)C2)cc1 947104 WIVVYVCCVGDHBF-XMMPIXPASA-N 405.519 6.070 0 50 HKAA CCCc1ccc(OCC(=O)Oc2ccc(C(=O)Nc3ccc(C)cc3)cc2)cc1 957956 FQHSFYSNUNXTDD-UHFFFAOYSA-N 403.478 5.184 0 50 HKAA COc1cc(Cl)c(C)cc1NC(=O)COc1cc(C)c(Br)cc1C 1065743 NICOSCWYJFOXAD-UHFFFAOYSA-N 412.711 5.054 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(Br)c4)c3)nc2c1 1143491 ZXCGMOOYVJXOCR-UHFFFAOYSA-N 421.294 6.126 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 1185851 LVUOHQTYLQSTFM-UHFFFAOYSA-N 404.249 5.682 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)nc2c1 1207661 FJSSYRVSMKUKHE-UHFFFAOYSA-N 400.434 5.135 0 50 HKAA Cc1c(Cl)c(=O)oc2cc(OCc3ccccc3)cc(OCc3ccccc3)c12 1797593 XCJIXQFHCVVDCO-UHFFFAOYSA-N 406.865 5.913 0 50 HKAA CCCCCC[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(OC)cc1)C2=O 2062820 KFNNGRNKPUSTSX-INIZCTEOSA-N 409.482 5.012 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 2064415 UGAZANJYOLLXGW-UHFFFAOYSA-N 419.531 5.104 0 50 HKAA COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CC[C@H](C(C)(C)C)C4)cc1 2287077 DGYHWFLBWROYSJ-LBPRGKRZSA-N 400.569 5.269 0 50 HKAA O=C(O)c1cccc2c1-c1ccccc1[C@H]2NC(=O)C(c1ccccc1)c1ccccc1 2903469 ADELLQVNCCNUMD-AREMUKBSSA-N 419.480 5.403 0 50 HKAA CC(C)(C)c1cc(Br)c(OC(=O)Nc2ccccc2)c(C(C)(C)C)c1 2973409 RXTNIKDPKGIWNQ-UHFFFAOYSA-N 404.348 6.655 0 50 HKAA CCOc1cc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)ccc1O 4185560 BZDPDPYZNMASSY-HHHXNRCGSA-N 423.512 6.224 0 50 HKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1 4911318 VOTILOVDGRWLSS-OAQYLSRUSA-N 401.506 5.464 0 50 HKAA C[C@H](c1ccon1)N(C)Cc1cc2ccc(Cl)cc2nc1OCCc1ccccc1 11912531 GOZJOFHLXCNYNU-QGZVFWFLSA-N 421.928 5.691 0 50 HKAA COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)C(C)C 12097503 BIZKHGADUCSZDS-UHFFFAOYSA-N 424.972 5.885 0 50 HKAA CSc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 12448369 KOEUKDOFPFHJKD-UHFFFAOYSA-N 409.643 5.460 0 50 HKAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cccn2-c2nccs2)C1 12596067 YLTABHPNYQPIET-INIZCTEOSA-N 419.472 5.048 0 50 HKAA CCOc1cc(CNC)c(Br)cc1OCc1ccc(Cl)cc1Cl 16361987 YKOSKSHLFFEFCA-UHFFFAOYSA-N 419.146 5.453 0 50 HKAA O=C(c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1)N1CCCCC1 16944433 QUOAGBOBTMSLSG-UHFFFAOYSA-N 424.504 5.372 0 50 HKAA O=C(Nc1cccc(O)c1)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 20509467 UDSFRWQQLLGYDG-UHFFFAOYSA-N 422.484 5.415 0 50 HKAA c1ccc(-c2ccc(-c3n[nH]cc3CN[C@H](Cn3cccn3)c3ccccc3)cc2)cc1 55243440 MKHBLIBKIPVSLF-AREMUKBSSA-N 419.532 5.471 0 50 HKAA C[C@@H]1CC[C@]2(NC1)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 253500763 KWVISVAMQJWJSZ-SGXGUMDDSA-N 413.646 5.287 0 50 HKAA endogenous,in-man CN(Cc1c(F)cccc1F)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305770 HNUNIEVGBABOIO-IFXJQAMLSA-N 412.402 5.461 0 50 HKAA CCOc1cc2c(cc1CNC(=O)c1ccc(Oc3cccc(F)c3)cc1)O[C@@H](C)C2 1875360935 NSPMUQLJIJOJSR-INIZCTEOSA-N 421.468 5.270 0 50 HKAA CCOc1ccc2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)sc2c1 705984 LFLZKLHNQXCHGJ-UHFFFAOYSA-N 412.458 5.445 0 50 HKAA COc1ccc([C@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1OC 843917 NFJLRSSYKSEDGA-OAQYLSRUSA-N 422.431 5.066 0 50 HKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 991994 XTFOULRTMJTOAR-MRXNPFEDSA-N 421.880 5.329 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)cc1 995365 VDTIRVKTNCKYSK-UHFFFAOYSA-N 410.473 5.639 0 50 HKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(C(F)(F)F)c1 1207527 VHEOQKJDTPBRJG-VMPITWQZSA-N 400.194 5.128 0 50 HKAA COC(=O)c1cc(C(=O)c2cccs2)n2cnc(-c3ccc4ccccc4c3)cc12 2529468 HWCDOTLFIDMBOL-UHFFFAOYSA-N 412.470 5.234 0 50 HKAA COc1ccc(/C=C(/C(=O)NCc2ccc(Cl)cc2Cl)c2ccccc2)cc1 2813448 VDSRPCZMWWRULI-FYJGNVAPSA-N 412.316 5.859 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C)c(Cl)c4)c3)nc2c1 2938703 FAFQIPHFJVXIQR-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA COc1ccc(C2=NN(c3cc(Cl)ccc3Cl)[C@H](c3ccc(F)cc3)C2)cc1 4011345 BUWHKYXVZSWQFM-NRFANRHFSA-N 415.295 6.497 0 50 HKAA COc1cccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@H]2C)c1 4091158 SCOMFAPURDHZJH-IQGLISFBSA-N 414.505 5.228 0 50 HKAA Cc1ccc(C(=O)N/C(=C\c2ccccc2F)C(=O)Nc2ccc(Cl)cc2)cc1 4566464 AYTILEHTPROPNM-STZFKDTASA-N 408.860 5.197 0 50 HKAA CC[C@@H](C)CN1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 12161089 JADHVJMOVYSPGN-DENIHFKCSA-N 400.570 5.740 0 50 HKAA Cc1c([C@H](C)NCc2cnn(-c3ccccc3Cl)c2)cnn1-c1cccc(F)c1 12570430 YUDGBDUEYAYLRR-HNNXBMFYSA-N 409.896 5.010 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)N1CCN(Cc2ccc(Cl)s2)CC1 13324717 NKJMNYNDRAATGA-UHFFFAOYSA-N 404.750 5.058 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccccc2C(F)(F)F)c1C 13331431 GZXLWYLGLPNHHI-UHFFFAOYSA-N 402.420 5.519 0 50 HKAA Cc1ccc2c(c1)cc(CN[C@H](C)c1ccco1)c(=O)n2Cc1ccccc1Cl 14963675 ONGMAPHCQPDXKI-QGZVFWFLSA-N 406.913 5.455 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)Cc2nccs2)cc1F 15075461 ZSVAYUKCVQHVPA-UHFFFAOYSA-N 422.529 5.084 0 50 HKAA COc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)c1OC 25583233 HLZUBVKOJKBIIE-YKSBVNFPSA-N 404.441 5.085 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cc(F)ccc1F)C2 55089219 DLWSLGLZXZMRRN-UHFFFAOYSA-N 424.472 5.342 0 50 HKAA CC(C)N(CCc1c[nH]c2ccccc12)C(=O)[C@@H]1CCCCN1Cc1ccccc1 952869515 IMYJNJSCNHKTPV-VWLOTQADSA-N 403.570 5.002 0 50 HKAA CCOC(=O)c1oc2cc(OC)ccc2c(=O)c1-c1ccc(-c2ccccc2)cc1 1775965136 VRHATUODZATNKJ-UHFFFAOYSA-N 400.430 5.312 0 50 HKAA C[C@@H]1CN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C[C@@H](C)O1 1857798930 GRKIEDXSVOFXFB-HZPDHXFCSA-N 402.523 5.034 0 50 HKAA O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1cc(C(F)(F)F)ccc1Cl 1875279423 DGQYJIHQECVRIN-UHFFFAOYSA-N 412.770 5.125 0 50 HKAA COc1ccc(-c2nc3c(cnn3-c3ccccc3)c3cc(OC)c(OC)cc23)cc1 689988 QRDSMJSHOAEYGZ-UHFFFAOYSA-N 411.461 5.267 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)Cc1cccs1 1050182 HPYWHZWILCTFPV-UHFFFAOYSA-N 403.619 6.400 0 50 HKAA COc1ccc(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCCC2)cc1OC 1180790 FWSBOZVHCJJQPF-UHFFFAOYSA-N 408.325 5.252 0 50 HKAA Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)sc2c1 1195959 MNBFETLGYSHATL-UHFFFAOYSA-N 414.939 5.726 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3C)s2)cc1C 1308208 CQLHZNKKDLZBLB-UHFFFAOYSA-N 402.907 5.340 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCc1ccccc1I 1428363 LKIICSJEXYSBBJ-UHFFFAOYSA-N 422.049 5.347 0 50 HKAA Cc1cccc(C(C)C)c1NC(=O)COc1ccc(Br)cc1C(C)(C)C 1766754 CYPPNVQWMUVRTE-UHFFFAOYSA-N 418.375 6.196 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3ccc(F)cc3)s2)cc1 2224883 BKIXAULIXFNLET-UHFFFAOYSA-N 418.519 5.153 0 50 HKAA COc1ccccc1Oc1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 2838090 BSIALMZBGKUKID-UHFFFAOYSA-N 423.412 5.307 0 50 HKAA CCCCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 4281970 IHOUFQCFAKWWPJ-AZGAKELHSA-N 416.496 6.247 0 50 HKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 4715902 GIEKHCISIVMGER-PXNSSMCTSA-N 401.318 6.297 0 50 HKAA CCn1cc(CNC(=O)c2cc(-c3ccccc3)nc3c(C)c(Cl)ccc23)cn1 6490306 OECZWDOLAXECMF-UHFFFAOYSA-N 404.901 5.010 0 50 HKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1cc(Cl)ccc1Cl 9934675 PAXSLYNZKZRETB-UHFFFAOYSA-N 416.333 5.106 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(Cc2ccccn2)CC1 11937489 WQQUZWYULHQVRF-UHFFFAOYSA-N 410.521 5.081 0 50 HKAA Cc1ccc(-c2nc(CSc3nnc(COc4cccc(C)c4)n3C)cs2)cc1 17093262 PCQMZNUMHXBEHR-UHFFFAOYSA-N 422.579 5.427 0 50 HKAA CSC(C)(C)C[C@@H](C)N1CCC(n2nccc2NC(=O)c2ccccc2C)CC1 20600080 XGNZFAKEHMJGIN-GOSISDBHSA-N 414.619 5.001 0 50 HKAA O=C(C1CCCCC1)N1N=C(c2ccco2)C[C@H]1c1cccc(Br)c1 170615281 IPEYCYRURHRZNV-SFHVURJKSA-N 401.304 5.300 0 50 HKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)C(C)C 257350601 YQQOGXLLGWWKQH-OEPUBYBBSA-N 414.718 8.169 0 50 HKAA CC(C)(O)[C@H]1CC[C@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1 668370652 XRNVABDYQLHODA-JCNLHEQBSA-N 418.463 5.157 0 50 HKAA Cc1ccc(SCCC(=O)N[C@@H](C(=O)O)c2ccc(Cl)cc2Cl)cc1C 2325852154 UULOVKAPQANNAQ-GOSISDBHSA-N 412.338 5.035 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3C)nc2c1 882145 GIBRSRCWCBPTOI-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O=C(CSc1ccccc1)Nc1nc(-c2ccc(Br)s2)cs1 1002132 QFEQHUQJFVKMSQ-UHFFFAOYSA-N 411.371 5.365 0 50 HKAA O=C(Cc1ccc(F)cc1)Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 1124918 LLOBZNKKCKFGQF-UHFFFAOYSA-N 416.374 5.278 0 50 HKAA O=C(NC(=S)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccccc1 1746120 AQYUTQCAEPITCA-UHFFFAOYSA-N 415.543 5.604 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2052386 WPDKPFBUZAMLER-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc(Br)cc1 2059461 BXBZYDCJGKDIGT-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2)sc(C)c1-c1ccc(OC)cc1 2091124 LHXWHYJQCJYBKW-XNTDXEJSSA-N 421.518 5.561 0 50 HKAA CCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1 2900503 FCSNPADAMUTRQU-UHFFFAOYSA-N 412.511 5.379 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1C 2982382 SVADMOXYIXRXKD-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)C(c1ccccc1)c1ccccc1 2982810 PPXKMIXWDGIHBW-UHFFFAOYSA-N 404.469 6.265 0 50 HKAA CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1 3002991 NLOJZRLAGIYNHW-UHFFFAOYSA-N 412.555 5.068 0 50 HKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CC[C@H](C)C3)c(C)o1 6527763 XZEIALPRXDXRFE-LBPRGKRZSA-N 400.544 5.007 0 50 HKAA Cc1nc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)ccc1Br 9193064 SHVOOMGSULLKTA-UHFFFAOYSA-N 416.127 5.926 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3cccnc3)n2)cc1 28707518 KRRYFZRUFQAFDB-LJQANCHMSA-N 422.966 6.276 0 50 HKAA CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21 34630490 XPPBBJCBDOEXDN-UHFFFAOYSA-N 420.536 5.553 0 50 HKAA investigational COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1OC 36352143 NCAORIQGIQUYGN-YKSBVNFPSA-N 420.896 5.600 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@H]32)C1 253499550 ZSUHSKYVVTXINZ-CBOXQINNSA-N 414.586 5.593 0 50 HKAA CCOc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 640937 ZIVSQSTVTHKPJI-UHFFFAOYSA-N 423.079 5.649 0 50 HKAA CCc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(OC)cc4)nc23)cc1 649130 FANAAOUSKZNIRN-UHFFFAOYSA-N 422.435 5.157 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1ccc(C(F)(F)F)cc1Cl 1068754 VESIZXNNMPAPEL-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 1755826 HOKUXFRXYFVABD-OAQYLSRUSA-N 409.894 7.277 0 50 HKAA O=C(OC1CCCCC1)c1ccc2c(c1)C(=O)N(c1ccc(Cl)c(Cl)c1)C2=O 2062885 UJEKZISNHRPVJM-UHFFFAOYSA-N 418.276 5.284 0 50 HKAA O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2082017 WRAAIFFBCDXBRP-UHFFFAOYSA-N 407.300 6.139 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)N(C1CCCCC1)C1CCCCC1 2171488 BXHRHHLQLXBOMN-UHFFFAOYSA-N 403.781 7.146 0 50 HKAA Cc1c(Cl)cccc1NC(=O)Sc1c(Cl)c(Cl)nc(Cl)c1Cl 2173631 BBFGRNMUJIHQND-UHFFFAOYSA-N 416.544 6.981 0 50 HKAA Oc1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1 2192290 KSTYQFZILONGSO-UHFFFAOYSA-N 413.811 5.914 0 50 HKAA CC(C)(C)c1cc(C(=O)CSc2nncn2-c2ccccc2)cc(C(C)(C)C)c1O 2272607 BAHDBEPESGFSQR-UHFFFAOYSA-N 423.582 5.543 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3cccc(OC(F)F)c3)cc(C(F)(F)F)c12 2733702 STUBQOGXMOMCGI-UHFFFAOYSA-N 419.353 6.016 0 50 HKAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1 2847755 VOHPUMVVPVPFAF-UHFFFAOYSA-N 401.318 5.787 0 50 HKAA CC(=O)Nc1ccc(Br)cc1C(=O)OCc1c(Cl)cccc1Cl 2860400 MRKFHQAKAJJXOQ-UHFFFAOYSA-N 417.086 5.071 0 50 HKAA CCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 2999273 MIFNCBCJXHAXIS-UHFFFAOYSA-N 424.859 6.328 0 50 HKAA C[C@@H](CCOC(=O)c1ccccc1C(=O)OCC[C@H](C)CC(C)(C)C)CC(C)(C)C 4521792 GDJOUZYAIHWDCA-PMACEKPBSA-N 418.618 6.925 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3C)cc2)cc1 4809203 HWODDONIGXCUJF-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA COc1ccc(C(=O)C23CC4CC(C2)CC(C(=O)c2ccc(OC)cc2)(C4)C3)cc1 4958096 SFECBPVLZFIYQT-UHFFFAOYSA-N 404.506 5.356 0 50 HKAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)c2ccccc2Br)s1 6554973 VILQTFGVNDIMDU-ZDUSSCGKSA-N 402.317 5.095 0 50 HKAA Brc1ccc(-c2cn3c4ccccc4nc3n2CCCN2CCCC2)cc1 9271600 TYXYSRWBGOOKNQ-UHFFFAOYSA-N 423.358 5.204 0 50 HKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)CCC2(C)CC2)CC1 11821855 PVDUXBKWOWHOAS-UHFFFAOYSA-N 419.613 5.211 0 50 HKAA Cc1oc2c(C)c3oc(=O)c(CC(=O)NCc4ccc(Cl)cc4)c(C)c3cc2c1C 11867450 JPIIVNGALINZTG-UHFFFAOYSA-N 423.896 5.285 0 50 HKAA COc1cc(-c2ncc(C(F)(F)F)cc2Cl)cc2c1OCCN(CC(C)C)C2 12098351 SJZUKWBDIXQDGA-UHFFFAOYSA-N 414.855 5.280 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)Cc1cccc(-n2cccn2)c1 12710291 OPOKMHFYUFSBMU-UHFFFAOYSA-N 408.505 5.621 0 50 HKAA Cc1ccc2c(C)c(C(=O)N3CCC(CCC(=O)Nc4ccccc4)CC3)oc2c1 15066645 RSDZOYNNQWBGGX-UHFFFAOYSA-N 404.510 5.321 0 50 HKAA CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@H]2c2ccc(C)s2)cc1 15867076 UQALRSVZRQYBHR-IBGZPJMESA-N 400.544 5.311 0 50 HKAA COc1ccccc1-c1nnc(S[C@H](C)c2nnc(C)s2)n1-c1ccc(C)cc1 170594241 KHOZDYOSYCMWLR-CQSZACIVSA-N 423.567 5.265 0 50 HKAA CC[C@@]1(C)Oc2ccc(NC(=O)c3ccc(N(C)C(=O)OC(C)(C)C)s3)cc2O1 253419988 SZSXJBWENPPTHP-NRFANRHFSA-N 418.515 5.269 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@]12C 257356328 HKHHYUSFWJROEJ-WYEAUNGNSA-N 404.679 6.584 0 50 HKAA Cc1ccccc1CC[C@@H](c1ccccc1)c1nnc(-c2cc(-c3ccccc3)on2)o1 1875336392 ZAEZTZROOGXHMA-QHCPKHFHSA-N 421.500 6.465 0 50 HKAA c1ccc2nc(N3CCCCC3)c(CNCCC3C4CC5CC(C4)CC3C5)cc2c1 1875351794 JEGXXHWYAJWRLL-UHFFFAOYSA-N 403.614 5.777 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1C 678264 NGPMXHYRVDFQMK-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)c(OC)c1 685668 JZOTTZIJXDUURD-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)cc1Br 943532 YWFBZRUSIRFXJI-VQHVLOKHSA-N 400.194 5.128 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)NCc1ccccc1 1117301 KVQXQIZDXZYHKQ-UHFFFAOYSA-N 400.503 5.417 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cccc(C)c1 1141935 WERGWFCQTCUSOW-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3n2)s1 1200278 JPFFNKHPTDIKHR-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA C(=C/c1ccc(-n2nc(-c3ccccc3)n[n+]2-c2ccccc2)cc1)\c1ccccc1 1580855 ZLKDAUOJQKIWLC-WUKNDPDISA-N 401.493 5.381 0 50 HKAA O=c1oc2ccccc2c2c1[C@@H](c1ccc(Cl)cc1)Nc1ccc3ccccc3c1-2 2060683 UWGHVTMJSFNNNN-RUZDIDTESA-N 409.872 6.782 0 50 HKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccccc1C(F)(F)F 2736430 HUMLLCXUSMNXBU-UHFFFAOYSA-N 406.407 6.481 0 50 HKAA CCOc1ccc2nc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)sc2c1 2757237 FQNCXOMONMZSMB-NRFANRHFSA-N 420.559 6.167 0 50 HKAA Cc1cc(=O)oc2cc(NC(=S)Nc3ccc(OCc4ccccc4)cc3)ccc12 2852594 CCKPLEIPSXABDR-UHFFFAOYSA-N 416.502 5.489 0 50 HKAA COc1cc(CNCc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl 2863703 PQZSZROWAXXIDH-UHFFFAOYSA-N 402.321 5.871 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)c(O)c1 2930337 XHFGPQMEUCDMEF-KPKJPENVSA-N 406.894 5.974 0 50 HKAA O=C(NC1CCCCC1)c1cc(Nc2cccc(C(F)(F)F)c2)nc2ccccc12 3586181 AAGANEAHBRTFSK-UHFFFAOYSA-N 413.443 6.060 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1 4854164 NBABRPBLANKHGQ-LADGPHEKSA-N 404.897 5.899 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1 4952759 LFBOEUGQWILAMO-NFWXOVRZSA-N 406.566 5.581 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccccc1Cl 6145365 YHXBGIPGRQSBAU-UHFFFAOYSA-N 416.955 5.342 0 50 HKAA C[C@@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc2ccccc2c1 6732307 PDLITOVZDBZJHO-CYBMUJFWSA-N 418.718 5.512 0 50 HKAA Cc1cccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 9046643 XDWRHIVSXOYMDY-UHFFFAOYSA-N 409.298 5.376 0 50 HKAA CSc1ccccc1C(=O)NC[C@@H]1Cc2cc(-c3ccccc3C(C)=O)ccc2O1 12154471 LUBCFKABEIJPHP-IBGZPJMESA-N 417.530 5.012 0 50 HKAA O=C(Cc1ccccc1)N1CC[C@H]2[C@H](CCCN2Cc2ccccc2-c2ccco2)C1 12281397 GQGVQGHBOONNDJ-NOZRDPDXSA-N 414.549 5.002 0 50 HKAA O=C(NC1CCCCCC1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641432 HFVRWIOMZZIFOF-UHFFFAOYSA-N 417.534 6.071 0 50 HKAA CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 253609440 RCXPTZJNVLDKKV-RFHQXFPXSA-N 400.691 8.043 0 50 HKAA O=C(NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12)c1cccc2ccccc12 1857799032 KTJPQXRQCXNTHN-HSZRJFAPSA-N 424.931 6.536 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cn(-c4ccccc4)nc3C)c3c(C)noc3n2)cc1 1875295923 AECFWUYUCNMLAO-UHFFFAOYSA-N 423.476 5.253 0 50 HKAA CCCN(CCC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C)C2 1057522 FIGRTQFBMMXFQX-AWEZNQCLSA-N 404.601 5.449 0 50 HKAA Cc1c(NC(=S)NC(=O)c2ccccc2F)cccc1-c1nc2ccccc2o1 1169984 KCJMYJGHFZGLPI-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA COc1ccccc1N[C@@H]1C[C@@H](C)N(C(=O)c2ccc(C)cc2)c2c(C)cccc21 1188137 RPRDVVMWEQBOFY-AUSIDOKSSA-N 400.522 5.904 0 50 HKAA Brc1c(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)ccc2c1OCO2 1429322 ZJGXZOUCHFMOGY-UHFFFAOYSA-N 419.278 5.902 0 50 HKAA Cc1ccc(Nc2nc(-c3ccccc3)c3cc(Br)ccc3n2)c(C)c1 2295207 KPCXBCSOFHHZPO-UHFFFAOYSA-N 404.311 6.420 0 50 HKAA CC(C)COc1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 2855491 DSXZQRFTLOBYBM-CQSZACIVSA-N 421.324 5.020 0 50 HKAA CCN(C(=O)CSc1nc2cc(Cl)ccc2s1)C12CC3CC(CC(C3)C1)C2 4452317 QTDDBMXIJMAGFB-UHFFFAOYSA-N 421.031 5.859 0 50 HKAA COc1ccc2oc(-c3ccc(C)c(NC(=O)COc4cc(C)cc(C)c4)c3)nc2c1 5027971 PDUHBMDIGKTEJO-UHFFFAOYSA-N 416.477 5.446 0 50 HKAA COc1ccccc1[C@@H](C)N(C)C(=O)c1csc2nc(-c3ccccc3C)cn12 11936063 PQQHJZNLEKJONP-MRXNPFEDSA-N 405.523 5.213 0 50 HKAA CC(C)n1c([C@H](C)NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)nc2ccccc21 170631725 UFFVHBFSTVACDQ-LBPRGKRZSA-N 415.324 5.896 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 257356165 GMBQZIIUCVWOCD-XPDNJMNMSA-N 416.646 5.794 0 50 HKAA Cc1cccc(N(Cc2nnc3n2CCCCC3)C(=O)Nc2ccc(Cl)cc2)c1C 974242 HKCHESQUVNHKFA-UHFFFAOYSA-N 423.948 5.513 0 50 HKAA CC(C(=O)Nc1ccc(NC(=O)c2ccco2)cc1)(c1ccccc1)c1ccccc1 1088482 KVSZDFKQQKMTLJ-UHFFFAOYSA-N 410.473 5.477 0 50 HKAA O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(Cl)c(Cl)c1 1108290 QODORCJHCASRPM-UHFFFAOYSA-N 413.304 5.218 0 50 HKAA CCCCOC(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 1772420 AKGHRJBIUGRDOT-UHFFFAOYSA-N 404.418 6.054 0 50 HKAA CC(C)c1cc(Br)ccc1-n1nc(-c2ccccc2)cc1-c1ccccc1 2544926 VZJFAQNGRDFQFH-UHFFFAOYSA-N 417.350 7.092 0 50 HKAA O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)c1ccccc1Cl 2559395 NHGDSPOQBWQQEV-UHFFFAOYSA-N 413.729 6.080 0 50 HKAA C[C@@H](Sc1ccccc1)C(=O)NCCSCc1c(Cl)cccc1Cl 2817337 NLLPRZLXEDYYAK-CYBMUJFWSA-N 400.396 5.524 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccccc1 2978526 HJRRLBDPOKYUOD-UHFFFAOYSA-N 423.497 5.775 0 50 HKAA Cc1ccc(SCCNC(=O)c2ccc(CSCc3ccccc3)cc2)cc1 2982811 QURWXWNWDUMWEV-UHFFFAOYSA-N 407.604 5.951 0 50 HKAA CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C(C)C)cc3)N2C1=O 3145475 FSDUARZMSBGRRS-UPVQGACJSA-N 415.537 5.370 0 50 HKAA c1ccc(N(c2ccccc2)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 3622854 QMYBSIWDHODZJR-UHFFFAOYSA-N 414.557 5.322 0 50 HKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1 4632170 ZWATUJANPIJYIN-VWLOTQADSA-N 422.532 5.889 0 50 HKAA Cc1ncsc1CN(Cc1ccccc1)C(=O)c1ccc2nc(C3CC3)oc2c1 12703873 VTHLPLIJJLANAZ-UHFFFAOYSA-N 403.507 5.313 0 50 HKAA Cc1c(C(=O)Nc2ccccc2Cc2cccnc2)oc2ccc(Br)cc12 170597728 HIFGKPQGIBGBHE-UHFFFAOYSA-N 421.294 5.742 0 50 HKAA CSc1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccc(Cl)cc3)OC4)n2)cc1 263615406 CFSAMVDOQDADIV-IBGZPJMESA-N 424.913 5.247 0 50 HKAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 2325871601 RLGVEEKERWUJJS-UHFFFAOYSA-N 402.343 5.490 0 50 HKAA CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3ccc4ncsc4c3)C2)[C@@H]2CCCCN12 2356161867 NDQWHYRESPYIFN-WAGURGNTSA-N 411.615 5.048 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCC(C)CC3)cc2)c(Cl)c1 1056696 HWNHYLOMRFIYBV-UHFFFAOYSA-N 401.963 5.012 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccn2)CC[C@H](C)C3)cc1 1080993 SJYJQIHAIBWKNY-HNNXBMFYSA-N 405.523 5.081 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 1217845 AITMOZISACYMRW-UHFFFAOYSA-N 411.292 5.596 0 50 HKAA CC(C)COP(=O)(OCC(C)C)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 1755546 NRKGBRUCSBZXCI-NRFANRHFSA-N 409.894 6.989 0 50 HKAA CC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cccc4ccccc34)cc12 2840792 XHUJSJHKCNWAAM-UHFFFAOYSA-N 413.882 5.551 0 50 HKAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2cccnc2)c1 12319503 IDGKULBDQYJCEL-MHZLTWQESA-N 420.516 5.207 0 50 HKAA O=C(Nc1ccc(/C=C\c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 13404605 OLWMSXPKBVMLAD-QXMHVHEDSA-N 418.496 6.362 0 50 HKAA O=C(/C=C/c1ccccc1)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 13471696 UPYKSNSLZXCKJS-HKUPYCBJSA-N 421.176 5.958 0 50 HKAA Cc1c([C@H](C)NCc2cn(C)nc2-c2ccccc2)cnn1-c1cccc2ccccc12 15064320 LFIJYJNRIYBDKS-IBGZPJMESA-N 421.548 5.585 0 50 HKAA Cc1ccc(COc2ccc(CNc3cccc(CS(C)(=O)=O)c3C)cc2)cc1 237818850 HWIKRJRITOTYNV-UHFFFAOYSA-N 409.551 5.039 0 50 HKAA CC1=C[C@H]2C=C[C@H]1[C@@H]1[C@@H]2[C@@H]2[C@H]1[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 253592511 WHPKYFFPEMEUCT-YNHGYJSXSA-N 404.553 6.447 0 50 HKAA Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@H]2[C@@H]3c2ccccc2)cc1 254853231 HERMCSUPISYYCQ-CAQDGQBVSA-N 403.323 5.685 0 50 HKAA FC(F)Oc1cc(Br)c(SC(F)(F)F)c(Br)c1 263624552 RMQQIPIRSWKOHM-UHFFFAOYSA-N 401.976 5.425 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3F)cc12 623921 GNMVHPCGTAHHPK-UHFFFAOYSA-N 407.235 5.399 0 50 HKAA biogenic COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1OC 663528 YWYCTYVHZWHOAQ-UHFFFAOYSA-N 410.520 5.164 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 829055 TYKVLOHYIJSXSZ-XHDPSFHLSA-N 416.370 5.333 0 50 HKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2cc3ccccc3oc2=O)c2ccccc2)cc1C 1118606 ZQZHJDVABPUGSY-DEOSSOPVSA-N 412.441 5.191 0 50 HKAA CC(CCC(=O)O)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1 1640026 RXARJPRVMJJOJO-UHFFFAOYSA-N 424.107 5.882 0 50 HKAA O=C(NCc1cccc(Cl)c1)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1 2754292 WYGXKFMLNWSVNU-UHFFFAOYSA-N 423.793 5.405 0 50 HKAA COc1cc(-c2nc(-c3cccc4ccccc34)c(-c3ccccc3)[nH]2)cc(OC)c1O 2854812 KQOWQGFGZVHJLY-UHFFFAOYSA-N 422.484 6.287 0 50 HKAA O=C(c1ccc(NC(=S)Nc2ccccc2C(F)(F)F)cc1)N1CCCCC1 2858113 WIHNIEQDKYHBJN-UHFFFAOYSA-N 407.461 5.140 0 50 HKAA CCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)ccc2C)cc1 2903463 IORGLQAXSFDLJW-UHFFFAOYSA-N 404.532 5.233 0 50 HKAA COc1ccccc1C(c1c(O)ccc2ccccc12)c1c(O)ccc2ccccc12 4280862 GVQAEHLSGDWCHC-UHFFFAOYSA-N 406.481 6.593 0 50 HKAA O=C(Nc1ccc(Br)cc1Cl)c1ccc(-c2ccccc2Cl)o1 4542905 LXZKUQQSULXZEW-UHFFFAOYSA-N 411.082 6.268 0 50 HKAA COc1cc(C(F)(F)F)ccc1C(=O)NCCOc1ccc(C2CCCCC2)cc1 4761546 BXWRNJSJSIELCZ-UHFFFAOYSA-N 421.459 5.571 0 50 HKAA Cc1ccc(-n2cc(CN(C)[C@@H](C)c3nccs3)c(-c3ccc(F)cc3)n2)cc1 11838482 JZHNGXMGGWUVDW-KRWDZBQOSA-N 406.530 5.636 0 50 HKAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2sccc2Cl)C1 12474749 XIIJGRBNAUKQMZ-LBPRGKRZSA-N 401.837 5.155 0 50 HKAA CC[C@H](C)c1ccc(OCCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 15857187 WUZVSDASMNISAW-NOEYKIMYSA-N 411.523 5.372 0 50 HKAA CCOC(=O)/C(C)=C\[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C 144700583 QOCQMJHAWNNWAV-KNIWAEIXSA-N 409.526 5.299 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(SC)nc1 169745206 XLWUNYIXRVXVMN-UHFFFAOYSA-N 415.235 5.255 0 50 HKAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349347 NMYROXPSKHHTLY-PJCYEGPDSA-N 402.575 5.306 0 50 HKAA O=C(C[C@@H](c1ccsc1)n1cccc1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 263588086 OXJVBTVQAXVVKB-SFTDATJTSA-N 404.539 5.159 0 50 HKAA Clc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1 263619251 XRZMIEDZNCCLTE-SFHVURJKSA-N 413.264 5.178 0 50 HKAA CC(C)(C)OC(=O)N[C@H](CCC(=O)Nc1cnc2c(F)cccc2c1)c1ccccc1 1875300248 UCFXALZUZGQNEV-HXUWFJFHSA-N 423.488 5.359 0 50 HKAA COc1ccc(C2=Nc3ccccc3S[C@H](c3ccc(OC)c(OC)c3)C2)cc1 947105 WIVVYVCCVGDHBF-DEOSSOPVSA-N 405.519 6.070 0 50 HKAA CCCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 1181143 YXQZUOXIKSCDKP-UNOMPAQXSA-N 417.914 5.374 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@H](C)CCC[C@H]4C)cc3n2)cc1 1212566 BDGRAUFWJPBQKY-HUUCEWRRSA-N 416.447 5.127 0 50 HKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(C)c(Cl)c3)c1=S)C(C)(C)N2 1822893 GNABIOQODLHGAR-UHFFFAOYSA-N 416.999 6.956 0 50 HKAA Cc1ccc(/C=C/C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1 2820245 ORMLVIXWQVYXBW-RMKNXTFCSA-N 403.334 6.001 0 50 HKAA Cc1ccc(CCNC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)CCS3)cc1 4908513 TWPMCLRBQDWDFF-UHFFFAOYSA-N 420.553 5.219 0 50 HKAA O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)c(Cl)c3)cc(O)c12 5554611 ZNJXTBRQOAHYLB-UHFFFAOYSA-N 413.256 6.051 0 50 HKAA biogenic O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)cc1Cl 9087973 HVGKKJPFIIDOQL-UHFFFAOYSA-N 408.335 5.244 0 50 HKAA COc1ccccc1NC(=O)[C@@H]1CC12CCN(Cc1ccc(CC(C)C)cc1)CC2 11964660 BXVTYCBIXHTDEN-QFIPXVFZSA-N 406.570 5.135 0 50 HKAA O=C(NCc1ccco1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641357 XNQYBPZNMXUBSB-UHFFFAOYSA-N 401.447 5.141 0 50 HKAA COc1ccc(CCNCc2cc3cccc(C)c3nc2-c2cccs2)cc1OC 14964142 DWDPZYWNKDFDLH-UHFFFAOYSA-N 418.562 5.621 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 15202068 DDJMOMHMVFXEQF-QGEYGJQBSA-N 400.691 7.923 0 50 HKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC[C@@H](OC)c2cccs2)c1 20992029 ITNHGZQRRVEDQI-JOCHJYFZSA-N 419.550 5.087 0 50 HKAA Clc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@H]3c2ccccc2)cc1 34895783 IIOKXQGXWDBTOB-IRYNNBNGSA-N 421.028 7.569 0 50 HKAA COc1ccc(OC)c2c1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 100689724 XEOCQPURFNDYLT-VXGBXAGGSA-N 408.923 5.462 0 50 HKAA CCc1ccc(N2C[C@H](c3noc(-c4ccc(-c5ccccc5)cc4)n3)CC2=O)cc1 169755407 SZPOOEKLKOFXSH-JOCHJYFZSA-N 409.489 5.487 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1Cl)[C@H]2O 1857513962 XRVKATFJHJNMOP-RCNHZAGBSA-N 413.001 6.018 0 50 HKAA O=C(O)[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2C1 1857778843 JKXIGCLXARSIGD-SFHVURJKSA-N 413.473 5.089 0 50 HKAA FC(F)CN1CCC(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)CC1 2325727856 AJFRKFBLGXGHFP-UHFFFAOYSA-N 408.905 5.153 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@@H](c3ccccc3)C[C@H]2C)cc1OC 1142754 BSRMAOINXGBMTM-WIYYLYMNSA-N 401.506 5.583 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3ccccc3o2)c1 1166563 FWPCPKLSTPKMEZ-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(OC)cc1Cl 1168578 KOTJLCXDZRNIIA-VIFPVBQESA-N 404.677 5.070 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1173628 YDUZNBRLOWRMPL-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCCc1sc(NC(=O)c2ccncc2)nc1-c1ccc(Br)cc1 1180319 CGESXTJHFXPTLP-UHFFFAOYSA-N 402.317 5.172 0 50 HKAA CCc1ccc(OCc2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)o2)cc1 2758658 AUQANAPGYMLWRF-UHFFFAOYSA-N 418.537 5.659 0 50 HKAA O=S1(=O)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2897557 MCIARMBFBVAZDY-UHFFFAOYSA-N 420.533 6.552 0 50 HKAA CC1=CC[C@H](C[C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)C1(C)C 4575374 LMMQJRQJHFZWPB-SHQCIBLASA-N 409.573 7.129 0 50 HKAA CCCC[C@@H](C(=O)Nc1ccccc1C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 4725016 BRBKJORNMRBQHN-SFHVURJKSA-N 419.308 5.095 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(F)cc4)c3)nc2c1 5106511 SSPFPADFBBXINW-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCCc1ccccc1 5980025 OVISFBXHOKQGNG-UHFFFAOYSA-N 410.564 5.121 0 50 HKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1cc(Br)ccc1Cl 9971355 ULTKIVRCZQCATO-UHFFFAOYSA-N 416.702 5.934 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1Br 10060469 IVPUERZBYKPKRN-UHFFFAOYSA-N 422.628 5.447 0 50 HKAA Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN23)cc1 12193056 XZXMARJWSOYIMJ-GGAORHGYSA-N 419.322 6.000 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cc(Cl)ccc1Cl 13331504 VQTMLUPMZQGJRJ-UHFFFAOYSA-N 423.731 6.152 0 50 HKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN12 13382010 LAHAMYHBEHFEST-OFNKIYASSA-N 408.860 5.730 0 50 HKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616615 QLQLPMGTAIPFBW-XMSQKQJNSA-N 408.910 5.462 0 50 HKAA Cc1c[nH]c(CN2CC[C@H](c3ccccc3C(F)(F)F)Sc3ccccc32)n1 14986685 KFKLRXJXEXHSFQ-GOSISDBHSA-N 403.473 5.981 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2 19808944 CXMRWFNMEAPYCC-UHFFFAOYSA-N 424.497 5.279 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20605334 PBMSQYLNTZSPQM-UHFFFAOYSA-N 422.237 6.779 0 50 HKAA O=C(CCC(=O)Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 672527 HGCGBPMCWDGCKF-UHFFFAOYSA-N 406.096 5.658 0 50 HKAA COC(=O)C1[C@H](c2ccccc2)C(C(=O)Oc2ccc(Cl)cc2)[C@H]1c1ccccc1 897522 SBVGYZKXYZKRFK-SIYKVTCMSA-N 420.892 5.232 0 50 HKAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccccc3OC)c(C)oc2c1 1321685 PKSGTZONLSLDOA-UHFFFAOYSA-N 416.429 5.005 0 50 HKAA biogenic Cc1cc(Br)cc(C)c1NC(=O)COc1ccc(C2CCCCC2)cc1 2144605 WWEUTIUPCATELB-UHFFFAOYSA-N 416.359 6.131 0 50 HKAA Cn1c2ccccc2c2cc([C@@H]3Nc4ccccc4C(=O)N3Cc3ccco3)ccc21 2279531 WWSIGXBJNUAFKH-RUZDIDTESA-N 407.473 5.691 0 50 HKAA Oc1c(OCc2ccccc2)cc(OCc2ccccc2)cc1OCc1ccccc1 3122370 ORHGSDCKVLDJGW-UHFFFAOYSA-N 412.485 6.129 0 50 HKAA CCOc1ccccc1-c1noc(CCCC(=O)Nc2cccc(C(F)(F)F)c2)n1 4837792 WXASBHZNMZZGKW-UHFFFAOYSA-N 419.403 5.116 0 50 HKAA Cc1ccc([C@@H]2C[C@H]2c2nc3c4c5c(sc4ncn3n2)C[C@H](C(C)(C)C)CC5)cc1 6923589 YYJZSGGIAMLBNS-NZSAHSFTSA-N 416.594 6.070 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NCc2cccc3cnccc23)C1 12577632 BJMKVCYMSFEPTH-QHCPKHFHSA-N 400.501 5.363 0 50 HKAA CCCC[C@H](CC)COC[C@H](C)CO[C@@H](COC[C@@H](CC)CCCC)CN(C)C 19878820 OXQSXJOQFXUCQG-OJJQZRKESA-N 415.703 6.035 0 50 HKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1 20616906 UDUXPEPCGFEPON-UHFFFAOYSA-N 419.525 5.109 0 50 HKAA CCc1ccc([C@H](CNC(=O)c2cc(-c3ccc(Cl)cc3)on2)N2CCCC2)cc1 32622190 COPKJUHMOZUUAO-QFIPXVFZSA-N 423.944 5.124 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(C)C)cc1OC 100730908 JRAZUURDSZAUTD-DYESRHJHSA-N 421.324 5.536 0 50 HKAA CCc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(OC)c4nc3Cl)C2)cc1 170612513 OGTMPTGTICJTNM-HXUWFJFHSA-N 407.901 5.157 0 50 HKAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@H]2OC(=O)CCc1ccccc1 253595982 LQWSQQKTZLDGME-VJIOPBFVSA-N 404.550 5.793 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](CO)[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347768 TYTUMJNHSUQBGY-GFQWIZAESA-N 418.706 6.687 0 50 HKAA CC(=O)c1ncc(C(=O)NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)s1 1776004931 SDPOTQUTOVWIET-UHFFFAOYSA-N 414.914 5.338 0 50 HKAA CCc1ccc(OCC(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)cc1 1216646 SJILKVHJYZZSQF-UHFFFAOYSA-N 420.896 6.037 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3CCC(Cc4ccccc4)CC3)c3ccccc3n2)o1 1480357 KDTMQSQBHXGJFA-UHFFFAOYSA-N 410.517 5.898 0 50 HKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccccc3)cc12 2529473 BZYNSOAYXRNWHO-UHFFFAOYSA-N 420.468 5.562 0 50 HKAA CCCCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 2807347 ODSJKOGRCHYPFK-FQEVSTJZSA-N 408.527 5.333 0 50 HKAA CCc1cccc(C)c1NC(=O)c1c(C)c(-c2cc(C)ccc2C)nc2ccccc12 2868164 VJQRZMBSZGWKPM-UHFFFAOYSA-N 408.545 6.950 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C(N)=O)C1 2881782 SBVZQEWOXCCBNB-LLVKDONJSA-N 414.914 5.138 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N(C)C)c2ccccc12 2977085 BTELYYACFVJEFA-CYBMUJFWSA-N 403.309 5.619 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)sc2c1 2978706 UHAIXWQXVSHELZ-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA Cc1ccc(C)c(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1 4829224 QAYQLVZCXROGBC-UHFFFAOYSA-N 407.080 5.868 0 50 HKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)c(OC)c1C 5032522 GQYVZWRHFRDSGB-HSZRJFAPSA-N 404.554 5.559 0 50 HKAA COc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 11821781 BUSGJHQEEWNPMG-XMMPIXPASA-N 407.602 5.137 0 50 HKAA O=C1C[C@]2(c3ccccc31)c1ccccc1[C@]1(c3ccccc3)c3ccccc3C(=O)[C@H]12 19926200 FYBGQGQDKPCNAS-DTXPUJKBSA-N 412.488 5.720 0 50 HKAA COc1ccc([C@@H]2[C@H]3C(c4ccccc4)=NC4(CCCCCCCCCCC4)N32)cc1 25504114 FNBKCOOEYMPQGK-KXNYULQOSA-N 416.609 6.924 0 50 HKAA O=C(NC1CCCCC1)[C@@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772740 DXIZVKIMOHSXFU-DEOSSOPVSA-N 416.565 5.188 0 50 HKAA CO[C@@H]1C=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@H]34)[C@@]2(C)CC1 254383678 FRZGUFBZIFOIRD-FCSYGDNISA-N 414.718 8.289 0 50 HKAA CSc1ccc2c(c1)[C@H](Nc1ncnc3ccc(Br)cc13)CCO2 1875336507 GSIAZJOHKAQREG-MRXNPFEDSA-N 402.317 5.050 0 50 HKAA CO[C@H]1CCC[C@@H]1c1nc(-c2ccccc2C(F)F)nn1-c1ccc2nc(C)[nH]c2c1 1875341288 NRRSWNFJTKJPJN-PXNSSMCTSA-N 423.467 5.339 0 50 HKAA Cn1c(C(=O)Nc2cccc(-c3ccncc3)c2)c(Br)c2ccccc21 2325840199 SWXQACAGEKNARD-UHFFFAOYSA-N 406.283 5.255 0 50 HKAA CCc1ccc(O[P@@](C)(=O)Nc2ccccc2I)cc1 1234463 LPMXJJDGEHTMBN-HXUWFJFHSA-N 401.184 5.167 0 50 HKAA CCCC(=O)N(c1nc(-c2ccc(OC)cc2)c(CC)s1)c1cccc(C)c1C 2838785 ASEDCHPLCNMMSN-UHFFFAOYSA-N 408.567 6.463 0 50 HKAA CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)C[C@@H](c1ccccc1)C2 3625024 GOPGAPOVPINZJO-KRWDZBQOSA-N 408.929 5.790 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(/C=C/c3ccccc3Cl)s2)cc1 6784061 DEUDUPIYNUUFKP-KPKJPENVSA-N 400.891 5.405 0 50 HKAA C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4cc(C(F)(F)F)ccc4Cl)cn1c23 33089099 FCZDYLXEJOHXCH-JTQLQIEISA-N 406.791 5.043 0 50 HKAA COC12CCC(CC1)C[C@@]2(C/C=C(\C)CCC=C(C)C)S(=O)(=O)c1ccccc1 43762051 PYSKCEBWTQOIQP-XAVXEUFXSA-N 416.627 6.261 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349226 MORIJPBWWVLFCE-VOWOZTGGSA-N 400.691 7.779 0 50 HKAA CC(C)[C@H](O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257446952 IOWMKBFJCNLRTC-LEGKJEDQSA-N 402.663 6.360 0 50 HKAA OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccc([C@H]3CCCO3)s2)CC1 828605384 UEEVFGPOKPWPQD-GOSISDBHSA-N 411.489 5.102 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)Nc1ccc(OCCN2CCCCC2)cc1 2325863124 WPDABBXZXIIQMD-UHFFFAOYSA-N 420.553 5.892 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1C 732252 HGEVLYIXSDYAIA-UHFFFAOYSA-N 420.563 5.343 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)c3ccccc3n2)cc1OC 996655 QFJFHLQIJOZMLD-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA CSc1nc2sc3c(c2c2nnc(SCc4ccc(F)cc4)n12)CCCC3 1068208 HWEZSMRWUWBEBC-UHFFFAOYSA-N 416.572 5.371 0 50 HKAA O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccc(Br)cc2)o1 1069059 DEVAFGDMNCXGFP-UHFFFAOYSA-N 410.223 5.068 0 50 HKAA Cc1cc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc(C)c1Br 1159289 DGAHVDRIAAGYSR-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA CC[C@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)OC)C1 1199923 KBKWXKVOIMUJPS-NSHDSACASA-N 422.344 5.064 0 50 HKAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@@H](c2ccc(Cl)cc2Cl)NC(=O)N1 1217398 CIJLBILCHLFONX-QGZVFWFLSA-N 424.715 5.222 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1 2357171 MFQHRZKTOLPTIB-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA Cc1cccc(-n2c(CNc3ccccc3)nnc2SCC(=O)c2ccccc2)c1 2544664 WKCTVRAUDDUOJU-UHFFFAOYSA-N 414.534 5.163 0 50 HKAA CCOc1ccc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)cc1 2805530 VKQQZVDEHCCLIZ-UHFFFAOYSA-N 415.518 5.426 0 50 HKAA O=C(CSc1nccc(-c2ccc(Br)cc2)n1)c1ccc(F)cc1F 2805600 PWHIBLUPKKLSHP-UHFFFAOYSA-N 421.266 5.159 0 50 HKAA Cc1cc(-c2ccc(NC(=O)C3CCCC3)c(C)c2)ccc1NC(=O)C1CCCC1 4892135 QXPHQKIQRJPIEV-UHFFFAOYSA-N 404.554 6.228 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 5715002 NCGSDPDGVHFBLH-IBGZPJMESA-N 415.306 5.792 0 50 HKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc3ccccc13)O2 5772799 QPBNRMNSCNIJEN-AOYPEHQESA-N 410.904 6.736 0 50 HKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccc3ncccc3c2)CC1 12320163 DZEAHQXJVNIETM-UHFFFAOYSA-N 414.471 5.071 0 50 HKAA CC[C@H](NCc1c(C(=O)N2CCCCCC2)nc2cc(C)ccn12)c1ccc(C)cc1 12446857 BDZOBXHJXJFDQH-QFIPXVFZSA-N 418.585 5.208 0 50 HKAA CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)OC[C@H](c1ccc(O)cc1O)C2=O 14780900 QUBRRXBPXPHDJO-OAQYLSRUSA-N 408.494 5.180 0 50 HKAA biogenic,in-vitro COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1OC 16677761 ZKOCGPUCXGIYKO-QFIPXVFZSA-N 420.553 5.259 0 50 HKAA Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1 19360739 SMANXXCATUTDDT-QPJJXVBHSA-N 404.504 5.385 0 50 HKAA world CC(C)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25576662 FUJUJDABVWGXFE-JTHBVZDNSA-N 421.338 6.128 0 50 HKAA FC(F)(F)c1ccc(C(c2ccc(C(F)(F)F)cc2)N2CCCNCC2)cc1 95470217 BDTBVAKNPRGTNR-UHFFFAOYSA-N 402.382 5.109 0 50 HKAA COc1ccc(Oc2ccc(/C=C/S(=O)(=O)c3ccccc3)c(Cl)c2)cc1 227155555 HAVUTPNEYFFCAP-BUHFOSPRSA-N 400.883 5.586 0 50 HKAA COc1ccc(OC)c2c1[C@H](c1ccc(Br)cc1)O[C@H]1CCCC[C@@H]21 245226455 XUCXXQOFQMYVJS-XFQAVAEZSA-N 403.316 5.612 0 50 HKAA C[P@](=O)(O[C@@H](c1ccccc1)C(F)(F)F)O[C@H](c1ccccc1)C(F)(F)F 245312052 SAJRACRBCCSRNH-DCSLLPCPSA-N 412.266 6.450 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257348064 AYXDXVGGAIDTQI-SNJZPIRMSA-N 402.663 6.792 0 50 HKAA CC[C@@H](C)c1ccc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1 2325709981 NLQHCTKRPOWANI-CQSZACIVSA-N 401.557 5.439 0 50 HKAA Cc1nnc(Sc2nc(Nc3ccccc3C)nc(Nc3ccccc3C)n2)s1 847489 MHASGHLAIWJEGM-UHFFFAOYSA-N 421.555 5.287 0 50 HKAA CCOC(=O)c1c(NC(=O)C(C)(C)C)sc(C(=O)Nc2cc(C)ccc2C)c1C 863397 NLLVEAVYWBEOOS-UHFFFAOYSA-N 416.543 5.087 0 50 HKAA COc1ccc(Oc2coc3cc(OC(=O)c4cccc(C)c4)ccc3c2=O)cc1 940490 WRMNXEGFXKGJOT-UHFFFAOYSA-N 402.402 5.122 0 50 HKAA biogenic COc1cccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)nc3ccccc23)c1 994666 ANFIRYVMPAFVBM-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA CCOc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 1131123 QUKREEUXOQPPGK-UHFFFAOYSA-N 413.564 5.487 0 50 HKAA O=C(Nc1nnc(CSc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 2357188 JOXOELWQEIWDEY-UHFFFAOYSA-N 411.339 5.781 0 50 HKAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 2546616 SUHKGXADPLGGQN-UHFFFAOYSA-N 414.335 5.683 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3sc(C(C)C)cc3C(N)=O)c3ccccc3n2)o1 2743920 CDLKNWYEIUGEFX-UHFFFAOYSA-N 419.506 5.339 0 50 HKAA Cc1sc2ncn3nc(-c4ccc(COc5ccccc5Cl)o4)nc3c2c1C 2791319 QMVCBVRBEIUBIB-UHFFFAOYSA-N 410.886 5.448 0 50 HKAA Cc1ccccc1CSCC(=O)NCCSCc1c(Cl)cccc1Cl 2815382 NLUOJXSGBGAWFQ-UHFFFAOYSA-N 414.423 5.585 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12 2878216 KBVSKRFMQRXGIJ-UHFFFAOYSA-N 416.790 5.321 0 50 HKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc2c(Br)cccc12 2950554 JFIAZKBGKLYTPI-UHFFFAOYSA-N 410.189 5.753 0 50 HKAA COc1ccc(C(=O)N[C@@H](Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)cc1 3034893 XTZJFSBFVBMQPC-LJQANCHMSA-N 423.727 5.387 0 50 HKAA O=c1c2c([nH]c(=S)n1Cc1ccccc1)-c1ccccc1C[C@@H]2C1CCCCC1 4005654 BPCLCAHRNVYAKA-OAQYLSRUSA-N 402.563 5.841 0 50 HKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc2cc(Cl)cc(Cl)c2oc1=O 4593554 ITWVLPITIBOHNS-UHFFFAOYSA-N 406.309 5.046 0 50 HKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc(O)c1)N(c1ccc(F)cc1)C3=O 5050898 GAFBXMLLBQDIRO-JOCHJYFZSA-N 415.420 5.004 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCC2)cc1 5670490 OMDQRBNDJUGASS-LJQANCHMSA-N 403.309 5.816 0 50 HKAA O=C(c1ccc2cccc(F)c2n1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11666851 ZZLZDWLNLFHQFE-RUZDIDTESA-N 422.463 5.038 0 50 HKAA Cc1ccc([C@@H](C)CCN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)o1 12583804 LASZKDIMBJJNAW-KRWDZBQOSA-N 423.582 5.556 0 50 HKAA O=C(c1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12588514 IIOZMMMVWFQPPV-JOCHJYFZSA-N 405.860 5.143 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cccnc1Cl 17082772 GMJVYZQDAIENDZ-UHFFFAOYSA-N 403.916 5.059 0 50 HKAA CCOc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19842742 QRPCMYZEUCFURR-UHFFFAOYSA-N 416.590 5.168 0 50 HKAA 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 257357769 PUGBZUWUTZUUCP-NUXKTUJFSA-N 400.691 7.635 0 50 HKAA C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@H]2C 257359020 XYNPYHXGMWJBLV-FQBBVSRBSA-N 415.662 5.367 0 50 HKAA COc1ccc([C@@H](NC(=O)C[C@@H](c2ccsc2)n2cccc2)C(C)C)cc1OC 263587299 FHUMTYGAEUOQKU-CVDCTZTESA-N 412.555 5.060 0 50 HKAA CC[C@@H]1CCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1 446379559 VAAABGSBZWIAAZ-CYBMUJFWSA-N 403.404 5.089 0 50 HKAA Cc1ccc(N2C(=O)/C(=C\Nc3c(C)cc(C)cc3C)c3ccccc3C2=O)c(C)c1 1875253544 AIDLALXLZNZYDU-HAHDFKILSA-N 410.517 5.869 0 50 HKAA O=C(NCCc1ccc(-c2ccccc2)cc1)NC[C@H]1CCCC[C@H]1c1ccccc1 1875352631 NVFCBTWTNVXQLT-SXOMAYOGSA-N 412.577 6.169 0 50 HKAA O=C(Cc1ccccc1)Nc1sc2c(c1C(=O)Nc1cccc(Cl)c1)CCC2 837708 PXDMACYGXAJHOH-UHFFFAOYSA-N 410.926 5.324 0 50 HKAA O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 864600 FVDORDOEAJRSRY-LIKPIUCQSA-N 420.295 5.390 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 909653 IDKXWTXDAQKEQW-UHFFFAOYSA-N 424.884 5.153 0 50 HKAA Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(Cl)cc4)c(=O)c23)cc1C 952347 DYFRQPJTPNRHHF-UHFFFAOYSA-N 423.925 5.034 0 50 HKAA Cc1sc2ncnc(Nc3ccc(N4CCOCC4)cc3)c2c1-c1ccccc1 957813 UDCRWKIJVYVEIX-UHFFFAOYSA-N 402.523 5.247 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 980443 CXNDTSISMKLJLU-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 1070238 XHQCOWMAXMCJIQ-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA O=C(COc1ccccc1Cl)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1218013 GFVIFVPGKJWYEB-UHFFFAOYSA-N 415.276 5.263 0 50 HKAA Cc1cc(C)c(NC(=O)CSc2nnc(SCc3ccccc3)s2)c(C)c1 1247846 VOXMJNZSKARCBL-UHFFFAOYSA-N 415.609 5.486 0 50 HKAA COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)cc3Cl)o1)=NCC2 1453172 OKXSCKAQLXJNPE-UHFFFAOYSA-N 402.277 5.664 0 50 HKAA biogenic CCOC(=O)c1c(NC(=O)Cc2ccccc2Cl)sc2c1CC[C@@H](CC)C2 2105136 YVOLLGWBRZDPIE-CYBMUJFWSA-N 405.947 5.274 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)cc1 2882888 ATIMKFRJVANGTP-UHFFFAOYSA-N 413.473 5.810 0 50 HKAA aggregator CCCCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 2934438 BHBMIHYOMPMNMU-UHFFFAOYSA-N 400.478 6.234 0 50 HKAA CC1CCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1 4845703 UPQDTYLDHWYFLW-UHFFFAOYSA-N 402.454 5.414 0 50 HKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2OC)cc1 6048168 JVQWMKAWQHFTFL-RCZVLFRGSA-N 400.478 5.336 0 50 HKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C(=O)/C=C/c2cccnc2)C1 11821979 UOXKZYAFGXKFFU-KCQSEKJDSA-N 414.480 5.022 0 50 HKAA COc1ccccc1[C@H]1CCCN1C(=O)c1csc2nc(-c3cccc(F)c3)cn12 12301050 WEHYRECWJYVGOA-LJQANCHMSA-N 421.497 5.188 0 50 HKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)C2=CCCCC2)CC1 12448288 CULCOQZNXZRJSQ-UHFFFAOYSA-N 417.597 5.131 0 50 HKAA CCN(Cc1nc(C(C)C)cs1)C[C@H]1CCCN(CCc2cccc(OC)c2)C1 12751985 XZXGOJDAGWEMTA-OAQYLSRUSA-N 415.647 5.052 0 50 HKAA O=C(NC(c1ccccc1)c1ccccc1)c1cc(COc2c(F)cccc2F)on1 12755330 MWERBSNKCDBRIP-UHFFFAOYSA-N 420.415 5.051 0 50 HKAA Cc1ccc(-c2nc(NC(=O)Nc3ccccc3Br)sc2C)c(C)c1 13746490 PKMOQHAHBWAMSO-UHFFFAOYSA-N 416.344 6.142 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1C 13816362 WUZWFRWVRHLXHZ-ZKWNWVNESA-N 409.614 7.785 0 50 HKAA in-vitro Cc1cccc(C)c1-n1nnnc1[C@@H](Nc1ccc(Cl)cc1)c1ccccc1Cl 15636751 DPUGWKKGQPIZLX-FQEVSTJZSA-N 424.335 5.787 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C[C@@H](C)C[C@H](C)C1 17090848 VDEGZFHCLSXFHT-HOTGVXAUSA-N 416.612 5.190 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 19770942 BWRYROPWAKRABL-QFIPXVFZSA-N 408.908 5.150 0 50 HKAA CCCCCn1cc(C(=O)c2cccc3cccc(Br)c23)c2ccccc21 95215388 QXZYVJRMQVOOEQ-UHFFFAOYSA-N 420.350 6.978 0 50 HKAA in-vitro O=C(Nc1cccc(C[S@](=O)C2CCCCC2)c1)c1nc(Cl)ccc1Cl 170629516 TVQWDNBKXFZFEU-SANMLTNESA-N 411.354 5.222 0 50 HKAA C[C@@H]1c2cc(F)cc(F)c2CCN1C(=O)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2 468897861 HGJVBFRYGDXGND-QVWVMINQSA-N 413.430 5.559 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O[C@]12CC[C@@H](C)CO2 1848443684 QCVKYDNFSXDPSW-IAZZKDOVSA-N 414.630 5.714 0 50 HKAA Cn1c(-c2cccc(NC(=O)C[C@@H]3CCC(C)(C)c4ccccc43)c2)nc2ccccc21 1875352850 RQQFLTFOXFHUOK-IBGZPJMESA-N 423.560 6.424 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(C)cc3)cc12 623883 VBZJYMVIOUBGOC-UHFFFAOYSA-N 403.272 5.568 0 50 HKAA biogenic CCOC(=O)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)n2ccc3ccccc3c12 626855 XEYCABXIZLYOPN-UHFFFAOYSA-N 410.832 5.314 0 50 HKAA COc1ccc(N(C=O)[C@@H](C(=O)Nc2c(C)cccc2C)c2ccc(Cl)cc2)cc1 722041 CWWAOMFFPKZYCZ-HSZRJFAPSA-N 422.912 5.308 0 50 HKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 724625 NCKNMFQVNYIYTC-UHFFFAOYSA-N 412.898 5.268 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1 1148787 NRSBNKKOEUODGB-UHFFFAOYSA-N 416.477 5.187 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)c1 1174604 XWOFCSKQVXUISD-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 1176907 CLCIARZYKWVSPI-UHFFFAOYSA-N 420.852 5.599 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccccc1Br 1220001 POWPMRZVYYXXFL-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccc4ccccc4c3)c3ccccc3n2)c(C)c1 2081826 GXBGALNEZWAUFC-UHFFFAOYSA-N 402.497 6.924 0 50 HKAA CCn1ccc(-c2nc3c(sc4nc(C(F)F)cc(-c5ccccc5)c43)c(=O)[nH]2)n1 2800251 HOWRFQOBEQLCOL-UHFFFAOYSA-N 423.448 5.021 0 50 HKAA COc1ccc(CCNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(C)cc23)cc1 2867866 CYOPYAGGJQOECO-UHFFFAOYSA-N 410.517 5.500 0 50 HKAA COc1ccc(-c2nc(NC(=O)c3ccco3)sc2-c2ccc(OC)cc2)cc1 2916506 JPOQBTRRWROESJ-UHFFFAOYSA-N 406.463 5.340 0 50 HKAA O=C1S/C(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)C(=O)N1c1ccccc1 8872073 KBOCYOQINQKXNY-WOJGMQOQSA-N 416.285 6.494 0 50 HKAA Cc1ccc(F)c(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c1 13961155 MWDQECQPVMUHPL-UHFFFAOYSA-N 400.457 5.306 0 50 HKAA CCOc1ccc([C@@H](Nc2ccc(C)cc2)[P@@](=O)(O)Oc2ccccc2O)cc1 22014824 MVYKQYRCPPCIJV-QFIPXVFZSA-N 413.410 5.474 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 64220351 DDJMOMHMVFXEQF-HGUNRGEOSA-N 400.691 7.923 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)cc1 104586946 LVFFSOIMPGVMJU-UHFFFAOYSA-N 416.477 5.397 0 50 HKAA COc1ccc(N2C(=O)/C(=C/c3cccs3)N=C2SCC(F)F)cc1Cl 112560930 PBZMAPWVUXANEX-JYRVWZFOSA-N 414.886 5.152 0 50 HKAA COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1 118916300 MDGYGSZQYJUTBN-OASCBUGXSA-N 408.582 5.373 0 50 HKAA CCOc1ccc([Si](C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1 170161348 HPYNBECUCCGGPA-UHFFFAOYSA-N 408.589 6.565 0 50 HKAA in-vitro C[C@@H]1CC[C@]2(NC1)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 1849013404 KWVISVAMQJWJSZ-XAIUJEHFSA-N 413.646 5.287 0 50 HKAA biogenic O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cc(F)cc(Br)c1 1875303570 DOSXZLLKCDZXQF-UHFFFAOYSA-N 413.218 5.242 0 50 HKAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3Cl)noc2C)sc(C)c1C 673048 VJCCANZZMZCQQQ-UHFFFAOYSA-N 404.875 5.021 0 50 HKAA COc1ccc(-c2nc3ccccc3c(C(=O)NCc3ccccc3OC)c2C)cc1 679941 BMIHAZZWGNXDOQ-UHFFFAOYSA-N 412.489 5.157 0 50 HKAA Cc1sc2ncnc(N3CCN(c4ccccc4F)CC3)c2c1-c1ccccc1 952913 DKCCFQWMNFISLF-UHFFFAOYSA-N 404.514 5.132 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2ccccc2)cc1 2052221 VXHHBAGLCWNIDS-UHFFFAOYSA-N 415.562 5.471 0 50 HKAA CC[C@H](NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12)c1ccc(C(C)C)cc1 2105124 JEFBJJXMJOKROU-SANMLTNESA-N 422.572 7.215 0 50 HKAA O=c1oc2ccccc2c2c1[C@@H](c1ccc3c(c1)OCO3)Nc1ccc3ccccc3c1-2 2296272 ZXMLDBYHBNUEPA-AREMUKBSSA-N 419.436 5.857 0 50 HKAA Cc1c(Br)ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c1C 2842853 HYDMOFWVECSURF-LLVKDONJSA-N 417.130 5.779 0 50 HKAA O=C(NCCc1ccc(Cl)cc1)c1ccc(CSCc2ccc(Cl)cc2)o1 3049293 UFNXLNGYHRNGSL-UHFFFAOYSA-N 420.361 5.992 0 50 HKAA Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1ccccc1 4321683 DQWMZYWUGZURRR-UHFFFAOYSA-N 410.603 5.085 0 50 HKAA Cc1cc(C(F)F)nc2sc3c(=O)[nH]c(-c4ccccc4OC(F)F)nc3c12 6275829 NDRNMKXGWNJHRW-UHFFFAOYSA-N 409.364 5.047 0 50 HKAA C[C@H](COc1ccc(C(C)(C)C)cc1)NCCC(c1ccccc1)c1ccccc1 6852876 REGUWLDOHYNTHF-JOCHJYFZSA-N 401.594 6.563 0 50 HKAA COCCN(Cc1cc2ccc(F)cc2nc1-c1ccc(C)cc1)C(=O)c1ccco1 12244953 PKJQKTGKVPREPQ-UHFFFAOYSA-N 418.468 5.231 0 50 HKAA COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1OC 12657397 CPZTYNWOPDNBNL-NRFANRHFSA-N 423.490 5.029 0 50 HKAA biogenic Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4cccs4)C3)c2)c1 14980010 MOIIWOMBWXQHLP-FQEVSTJZSA-N 404.535 5.214 0 50 HKAA COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)/C2=C/Nc1ccccc1C 100296786 NXERNUWGRWBFAU-PXLXIMEGSA-N 412.489 5.260 0 50 HKAA CCCC[Sn](CCCC)(CCCC)C1=CC[C@H](CC)CO1 169834322 ZGBAUUWPJMTFOQ-HEDVWWMMSA-N 401.223 6.705 0 50 HKAA CC(C)(C)[S@](=O)CCNC(=O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1 170638601 QJEHLWNCVKHVGU-AREMUKBSSA-N 416.345 5.077 0 50 HKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=CC(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12 257348580 HCSAGHQZCLFKJB-LZAOZXTFSA-N 410.730 8.910 0 50 HKAA O=C(CC1CC1)Nc1cccc(-c2noc(-c3cncc4c(Cl)cccc34)n2)c1 1875358998 QDLALKKBFKHWNS-UHFFFAOYSA-N 404.857 5.344 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1noc(-c2ccc(Cl)cc2)n1 2325852488 HWGYBNYIHTUPJH-UHFFFAOYSA-N 418.836 5.575 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)C(C)(C)C)sc3c2CC[C@@H](C)C3)cc1 722377 KONAVACNRMLKCL-CYBMUJFWSA-N 400.544 5.118 0 50 HKAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1cc(Cl)ccc1Cl 985206 XWTLKJXYVYQVNJ-AWEZNQCLSA-N 409.319 5.027 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 1167140 MSCCOIMFSPRLDC-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=O)COc4ccc(OC)cc4)c3)nc2c1 1205088 ZZRSZIJMWRPJKM-UHFFFAOYSA-N 402.450 5.083 0 50 HKAA Brc1ccc2nc(Nc3nc4ccccc4[nH]3)nc(-c3ccccc3)c2c1 1254137 VDXRSWIJYRHQHR-UHFFFAOYSA-N 416.282 5.679 0 50 HKAA COc1ccc(-c2nnc(SCc3ccccc3)n2-c2ccc(Cl)cc2)cc1 2367481 HAXVHPAHUCABIP-UHFFFAOYSA-N 407.926 5.889 0 50 HKAA O=C(Cc1ccccc1)Nc1scc(-c2ccccc2)c1C(=O)N1CCCCC1 2841932 XAEBBDVEMPMNSW-UHFFFAOYSA-N 404.535 5.222 0 50 HKAA CCCCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2898815 TWCBFEGAWJJNSP-UHFFFAOYSA-N 412.580 5.112 0 50 HKAA CC[C@@H](C)c1ccc([C@@H](CC)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13320487 VHNTXIKVHRSWRV-FZKQIMNGSA-N 412.883 7.145 0 50 HKAA COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cc1 118916303 MDGYGSZQYJUTBN-WALWWPRXSA-N 408.582 5.373 0 50 HKAA COc1ccc(N(C(=O)OC(C)(C)C)C(=O)c2sccc2Br)cc1 149964953 ARKMQBSFQKPNQS-UHFFFAOYSA-N 412.305 5.101 0 50 HKAA CCCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCCC)CC3)cc2)cc1 245189326 URHOZXIVCLJDNS-YHBQERECSA-N 422.609 7.939 0 50 HKAA O=C1C[C@@H](c2ccccc2Cl)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415599 RLIIMBCPXXFZIS-SFHVURJKSA-N 404.872 5.956 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](C3CCCCC3)C2=C1O 888090447 ZFHVWWVGURSJKX-HSZRJFAPSA-N 419.569 6.069 0 50 HKAA O=S(=O)(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(Cl)c(Cl)c1 629362 DBJCVBFBMUPBKF-UHFFFAOYSA-N 424.334 5.170 0 50 HKAA COc1ccccc1CNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 647709 BAQYRIIKRGILND-UHFFFAOYSA-N 402.881 5.494 0 50 HKAA Cc1cccc(Cc2cnc(NC(=O)/C=C/c3cc(Cl)ccc3Cl)s2)c1 848342 NQGWUWURBRRVEG-VMPITWQZSA-N 403.334 6.001 0 50 HKAA Cc1cccc(Oc2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)c1C 990253 ZEJVYGOLWUZNBH-UHFFFAOYSA-N 412.272 6.203 0 50 HKAA Cc1ccc(NC(=O)CSCC(=O)N2c3ccccc3CCc3ccccc32)cc1 1068639 RKKLFLVKOIQFNF-UHFFFAOYSA-N 416.546 5.130 0 50 HKAA aggregator O=C(Nc1nnc(SCc2ccccc2)s1)c1sc2ccccc2c1Cl 1128606 MYVCMQCWLIHOQX-UHFFFAOYSA-N 417.968 5.951 0 50 HKAA O=C(Nc1ccc(F)cc1)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 1135416 XFJOARQCDYTGJN-UHFFFAOYSA-N 402.469 5.529 0 50 HKAA COc1cc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)cc(OC)c1OC 1156075 JRCQXJVNPGGUJS-UHFFFAOYSA-N 418.445 5.065 0 50 HKAA biogenic COc1cc(Cl)c(C)cc1NC(=O)COc1cc(C)c(Br)c(C)c1 1160051 HYCKPUNYRWHWET-UHFFFAOYSA-N 412.711 5.054 0 50 HKAA CCOc1ccc(-n2c(SCc3c(F)cccc3F)nnc2-c2cccnc2)cc1 2374917 OBVCTUKYPJCMNZ-UHFFFAOYSA-N 424.476 5.299 0 50 HKAA CCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc1OC 2850156 JPBKYYJAMLGQDR-YBEGLDIGSA-N 406.265 5.135 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1C 2982377 FGLVDNRGXBLNAV-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1cc(CNc2cccc(Cl)c2C)ccc1OCC(=O)Nc1ccc(C)cc1 3613199 JXXRCKDWTZFKNM-UHFFFAOYSA-N 424.928 5.595 0 50 HKAA Cc1ccc(C(=O)CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)s1 4570909 NJMDXYHTVAHJPV-UHFFFAOYSA-N 409.511 5.418 0 50 HKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1cccc(NC(=O)c2ccco2)c1 4591066 WBBIFGWHODKVCL-UHFFFAOYSA-N 418.493 5.597 0 50 HKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)CSc1ccc(Cl)cc1 4809665 QATABQXERSHRAE-UHFFFAOYSA-N 407.926 5.923 0 50 HKAA CCOc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(Br)cc1O 4998353 UCDZMMWRIXTILU-CSKARUKUSA-N 400.272 5.281 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccc3c(c2)OCO3)n1-c1cccc2ccccc12 9860900 KFUYHXHTKGFDOE-FYWRMAATSA-N 418.452 5.438 0 50 HKAA CSc1cccc(CN2CCC(Oc3ccccc3C(=O)N3CCCCC3)CC2)c1 12199305 UACLHYRBAFSLEH-UHFFFAOYSA-N 424.610 5.078 0 50 HKAA Cn1cc(CN2CCC[C@@H]2c2ccccn2)c(-c2ccc(Oc3ccccc3)cc2)n1 12434523 KTZPAYLQYSLLTI-RUZDIDTESA-N 410.521 5.612 0 50 HKAA O=C(Nc1ccc(N2CCC(NCc3cc4ccccc4[nH]3)CC2)cc1)C1CCCC1 14986956 YHVIUHRYDIKOID-UHFFFAOYSA-N 416.569 5.055 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3cc(Cl)ccc3n2)s1 17094167 GMLKHLCAHVLEDC-UHFFFAOYSA-N 424.928 6.248 0 50 HKAA Cc1ccccc1N(Cc1ccccc1)C(=O)C(C)(c1ccccc1)c1ccccc1 19899277 OFQNKNDDLSKHAM-UHFFFAOYSA-N 405.541 6.534 0 50 HKAA O=C(c1ccccc1OC1CCN(Cc2ccc(Cl)s2)CC1)N1CCCCC1 55119024 UBULDDQVNUZSRB-UHFFFAOYSA-N 418.990 5.071 0 50 HKAA Cc1noc(C)c1-c1c(-c2ccccc2)ncn1CCOc1cccc2cccnc12 65394774 JFANMJKUIZRSBZ-UHFFFAOYSA-N 410.477 5.449 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1OC 248147350 YCKRABWSUMEZIF-YKSBVNFPSA-N 420.896 5.600 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253498812 PATZWJFBWJISFP-JWKQCRFHSA-N 402.619 5.126 0 50 HKAA biogenic CC(C)Oc1cc(NC(=O)c2cnc(-c3ccccc3)o2)ccc1Br 1875336174 UOZVJPAMOYMEIF-UHFFFAOYSA-N 401.260 5.144 0 50 HKAA Cc1cc(N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CCC(C)C)nc2ccccc12 2356156610 KKRYNEIDLCITRC-SHBJFUFKSA-N 405.586 5.185 0 50 HKAA CC1(C)Cc2nc3sc4c(SCC(=O)c5ccccc5)ncnc4c3cc2CO1 794106 UNWCZQQYVXOXJT-UHFFFAOYSA-N 421.547 5.066 0 50 HKAA O=C(COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1ccccc1 991412 XDDKWOUWKSYAHQ-UHFFFAOYSA-N 416.864 5.232 0 50 HKAA C[C@@H]1CC(C)(C)N(C(=O)Cn2nc3sc4ccccc4n3c2=S)c2ccccc21 1067245 IHVKZBIGDBHPJA-CQSZACIVSA-N 422.579 5.399 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1 1211700 AJLUDBPCZWUZQS-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA COc1ccc(-c2csc(NC(=O)COc3ccc(Cl)cc3Cl)n2)cc1 1213795 FQPKWBJMIGTKQW-UHFFFAOYSA-N 409.294 5.143 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1cccs1 1220393 CYZGIVUJFKWNLX-UHFFFAOYSA-N 403.290 6.424 0 50 HKAA Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 1530973 SWLMUYACZKCSHZ-INIZCTEOSA-N 411.785 6.637 0 50 HKAA biogenic,fda O=c1c2c(-c3ccc4ccccc4c3)csc2ncn1Cc1ccc(Cl)cc1 1789842 URFQAXBOJKUYIH-UHFFFAOYSA-N 402.906 5.980 0 50 HKAA O=C(NCCC(c1ccccc1)c1ccccc1)C1c2ccccc2Oc2ccccc21 2115585 FZFTVEIGKYFLAQ-UHFFFAOYSA-N 419.524 6.263 0 50 HKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)c1 2868159 KRTKKPMRAMASBY-UHFFFAOYSA-N 416.868 5.161 0 50 HKAA O[C@H](Cn1cnc2ccccc21)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 2914846 ARUSLJFAKNDVHQ-MRXNPFEDSA-N 410.304 5.512 0 50 HKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3cccc(C(F)(F)F)c3)c2C)cc1 2922292 PFAMDSBOMZICIN-UHFFFAOYSA-N 420.434 6.790 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C(c1ccccc1)c1ccccc1 2981390 ICVXSUACTBOKHA-UHFFFAOYSA-N 404.469 6.265 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN[C@H]2CCc3ccccc32)cc1 12208795 MDKROOFPDGTCAA-DEOSSOPVSA-N 413.496 5.464 0 50 HKAA COc1ccc2[nH]cc(CCNC(=O)c3sc4cc(Cl)ccc4c3Cl)c2c1 13961358 RGDISJDPLVOJHD-UHFFFAOYSA-N 419.333 5.671 0 50 HKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20615337 VHXYZGVJDJGHOC-UHFFFAOYSA-N 415.846 6.941 0 50 HKAA Cc1csc(C(C)(C)NC(=O)CCN2c3ccccc3Sc3ccccc32)n1 170629118 GOGGPFMUQHLPAA-UHFFFAOYSA-N 409.580 5.496 0 50 HKAA O=C(Nc1ccccc1OC[C@@H]1CCCCO1)C1(CC2CCCCC2)CCCCC1 1875336594 HVEYYVCVLDDQLD-QFIPXVFZSA-N 413.602 6.494 0 50 HKAA O=C(N1CCC[C@@H]1c1nccc(Cl)c1F)C1(c2ccc(Cl)cc2)CCCCC1 1875346562 HKSNXLQXXXKONW-GOSISDBHSA-N 421.343 6.093 0 50 HKAA Cc1cc(NC(=O)OC(C)(C)C)ccc1NC(=O)Nc1ccc(-c2ccccc2)nc1 1875353195 XJXDHQMYEWSACS-UHFFFAOYSA-N 418.497 6.048 0 50 HKAA O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)c1ccccc1Cl 970714 LQVLNLZWQXWYFK-UHFFFAOYSA-N 402.947 5.159 0 50 HKAA CC[C@H](C(=O)Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1 1113074 GUYDRODZOZMFRN-INIZCTEOSA-N 401.329 5.705 0 50 HKAA COc1ccccc1-c1c(C)oc2cc(OCC(=O)c3ccccc3)ccc2c1=O 1131526 HTSQYMGIONMSLQ-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic Cc1ccc(C2(c3ccc(C)cc3)C[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 2906693 KJOFRBHOYATSNQ-FQEVSTJZSA-N 410.344 6.555 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1F 2982737 QAVIKMDYDWCXNJ-UHFFFAOYSA-N 421.522 5.538 0 50 HKAA O=S(=O)(Oc1ccc(OCc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 2984252 LLVMSYFVEPVJRB-UHFFFAOYSA-N 409.290 5.340 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1 4281991 RNYZHOIMWLEEBR-JTHBVZDNSA-N 408.860 5.730 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1OC 5003277 GCYHUCBLFAFASO-UWJYYQICSA-N 402.494 5.296 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)nc2c1 5030231 DLPHEJYTIDKHPG-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA CSc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cscn4)c3)CC2)cc1 11817176 XATUUBKKLSEXER-UHFFFAOYSA-N 423.607 5.383 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2ccccc2-c2ccco2)C1)Nc1ccccc1F 11873346 GNMOGLDYEZGGKG-LJQANCHMSA-N 406.501 5.717 0 50 HKAA COc1cc(Cl)c(Cl)cc1C(=O)Nc1nnc(-c2cc3ccccc3o2)s1 1875328807 NIHAQDPWVJJRGW-UHFFFAOYSA-N 420.277 5.519 0 50 HKAA FC(F)(F)c1cc(-c2nc(-c3ccc([C@H]4OCC4(F)F)cc3)no2)cc(C2CC2)n1 2325878494 RMCBASACQWMOLS-MRXNPFEDSA-N 423.341 5.401 0 50 HKAA COc1ccc(-c2ccc(-c3ccc(-c4nccn4C[C@@H](C)OC)o3)c(F)c2)cc1F 2356145832 KCNMTRVHPUWKAO-OAHLLOKOSA-N 424.447 5.799 0 50 HKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)o2)cc1 705086 GCSRWYOQPJMADL-UHFFFAOYSA-N 408.310 5.337 0 50 HKAA Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)cs2)cc1 756347 TWDZKTIHYPXHQK-UHFFFAOYSA-N 413.568 5.037 0 50 HKAA O=C(Oc1c(Cl)cc(NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 975841 WXTJIFPJDTZUTC-UHFFFAOYSA-N 422.289 5.013 0 50 HKAA Cc1ccc2c(c1)N(C(=O)c1ccc(F)cc1)C(C)(C)c1ssc(=S)c1-2 2052724 XEJREWPJGQTUAA-UHFFFAOYSA-N 401.553 6.549 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CN1CCC(C)CC1 2295465 AKZJGVGSICJHBX-UHFFFAOYSA-N 418.653 5.828 0 50 HKAA COc1ccc(C2=C[C@@H](c3ccccc3)[C@H](C(=O)C(C)(C)C)C(C(C)(C)C)=C2)cc1 2898642 NEYKOHBXESCUFS-ZCYQVOJMSA-N 402.578 7.080 0 50 HKAA C[C@@H](NC(=O)c1c(NC(=O)c2ccccc2F)sc2c1CCCC2)c1ccccc1 2965389 CFJAHFLDXQFDRY-OAHLLOKOSA-N 422.525 5.509 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2cccc(Br)c2)n1-c1ccccc1 3996157 MDVLCXJWGYTSRC-BUHFOSPRSA-N 403.279 5.319 0 50 HKAA c1cc(CN2CCC[C@@H](c3[nH]ncc3-c3cccc4ccccc34)C2)c2c(c1)OCO2 20995361 HVQJHJGJYKEUCP-LJQANCHMSA-N 411.505 5.338 0 50 HKAA C1CSC2=C(SC1)SC(=C1SC3=C(SCCCS3)S1)S2 32292217 LSZPCLOYNFOXST-UHFFFAOYSA-N 412.764 7.066 0 50 HKAA in-vitro CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(-c3ccccc3)on2)N2CCCC2)cc1 32622335 DPQBAHRKBCLUMK-QHCPKHFHSA-N 417.553 5.206 0 50 HKAA CC(=O)c1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 67642341 RLSCGFZRGRIAPS-RUZDIDTESA-N 419.613 5.331 0 50 HKAA C[C@H](Sc1nnc(CCC2CCCC2)[nH]1)c1nnc(-c2ccccc2F)s1 170600467 CUSNZQORKHOCGN-LBPRGKRZSA-N 403.552 5.438 0 50 HKAA N=C(O)[C@H](N[C@H]1CCc2c(Br)cccc21)c1cccc(Br)c1 328590731 GYAKHRPKVIDTFE-JKSUJKDBSA-N 424.136 5.065 0 50 HKAA C[C@@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(Cl)cc1 1875305886 LOGCSOXEMBWLFF-IBGZPJMESA-N 412.839 5.868 0 50 HKAA Cc1cccc(CN(C(=O)c2cccc(Oc3ccccc3)c2)[C@@H](C(=O)O)C(C)C)c1 1875343664 QBFJBJILWRSSND-XMMPIXPASA-N 417.505 5.539 0 50 HKAA CCCCc1nc(CN2CCC[C@@H]2c2ncc(-c3ccc(Cl)cc3)[nH]2)cs1 1875357648 PLGXBZXDAKNBBO-LJQANCHMSA-N 400.979 5.866 0 50 HKAA CN(C(=O)C[C@@H]1CCc2ccccc21)c1nc2cc(Br)ccc2s1 2325776543 WXSWAXSGMYYOOO-ZDUSSCGKSA-N 401.329 5.142 0 50 HKAA Cc1ccc(Br)cc1[C@H](C)N[C@H](C)c1cc(Br)cnc1C 2325827784 QKLISIUSDHFSAT-QWHCGFSZSA-N 412.169 5.635 0 50 HKAA CC1CCN(C(=O)/C(=C/c2ccccc2)NC(=O)c2ccc(Cl)cc2Cl)CC1 824962 YMLBVSRYHUWBBJ-MOSHPQCFSA-N 417.336 5.023 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)CC(=O)N1 861256 RWNJUEYZIKYSEY-INIZCTEOSA-N 410.341 5.527 0 50 HKAA O=C(Nc1scc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1)c1ccco1 992649 VSKQJXBZRSGNJO-UHFFFAOYSA-N 422.893 6.166 0 50 HKAA CC(=O)c1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)cc1 1073338 UOYCFJHMMZUEJE-UHFFFAOYSA-N 400.865 6.010 0 50 HKAA COC(=O)c1ccc(Oc2nc(-c3ccccc3)cc(-c3ccc(OC)cc3)n2)cc1 1188798 XAGDAOGFHPQVHN-UHFFFAOYSA-N 412.445 5.398 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3Cl)s2)cc1 2228997 OEVKIWXVZSRSTL-UHFFFAOYSA-N 423.325 5.478 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 2669417 UYHKISSOBWIMPI-RMKNXTFCSA-N 423.752 6.346 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C(C)C)cc4)c3n2)cc1 2770125 QRJHWZTZWHISNI-UHFFFAOYSA-N 420.463 6.018 0 50 HKAA CCCC(=O)N(c1cccc(OC)c1)c1nc(-c2ccc(OCC)cc2)c(CC)s1 2838751 IQRHEELVLKLRPM-UHFFFAOYSA-N 424.566 6.245 0 50 HKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc1 2879157 HPFVZLXXZYIHOV-UHFFFAOYSA-N 415.902 5.093 0 50 HKAA CC(C)(C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 2978246 ITCSUKABPIRIKO-UHFFFAOYSA-N 400.479 5.198 0 50 HKAA CO[C@@](c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 4533243 CKXXYZPLIOWJAV-PMERELPUSA-N 400.521 7.445 0 50 HKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c(OC)c1C 5032526 GQYVZWRHFRDSGB-QHCPKHFHSA-N 404.554 5.559 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 5064860 KUGYOYZYOIONDQ-UHFFFAOYSA-N 402.538 5.792 0 50 HKAA CCOc1cc(OCC)cc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 5068995 QBJULDOSVAAIQY-UHFFFAOYSA-N 417.465 5.248 0 50 HKAA Cc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)n1 11938408 ARJLQVKUIGZUSD-UHFFFAOYSA-N 403.501 5.047 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1OC 12193185 UNRCLHZJJQTBTC-PXDATVDWSA-N 400.478 5.255 0 50 HKAA O=C(Nc1ccc(-c2ccco2)cc1)[C@@H]1CCCN(Cc2nc3c(s2)CCCC3)C1 12302082 LLIRLWQHYZEYMA-GOSISDBHSA-N 421.566 5.133 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NCc2cccc3cnccc23)C1 12577626 BJMKVCYMSFEPTH-HSZRJFAPSA-N 400.501 5.363 0 50 HKAA COc1ccccc1[C@@H]1CCCN1Cc1nc(-c2ccc(OC)c(C)c2C)oc1C 15062432 IPUWCBRRBBNWTQ-QFIPXVFZSA-N 406.526 5.621 0 50 HKAA Cc1sc2nc(S)n(-c3cc(Cl)ccc3O)c(=O)c2c1-c1ccccc1 17082102 ZJANFFPTBFMMIO-UHFFFAOYSA-N 400.912 5.070 0 50 HKAA O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 17087382 KOVJHBITWRXZFU-MSOLQXFVSA-N 406.507 5.307 0 50 HKAA COc1ccc(N[C@@H](c2cc(Cl)cc(Cl)c2OC)P(=O)(OC)OC)cc1 22017842 KCFGQWWNVXKLPJ-QGZVFWFLSA-N 420.229 5.607 0 50 HKAA Cn1c(-c2ccc(Cl)cc2)cn(CC(=O)c2ccc(-c3ccccc3)cc2)c1=N 334157515 FBVLQUDLNDOOGI-UHFFFAOYSA-N 401.897 5.176 0 50 HKAA Cc1ccccc1Oc1ccc(NC(=O)c2[nH]c3ccccc3c2Br)cc1 1875333680 HLRYKAMJAXPZMI-UHFFFAOYSA-N 421.294 6.283 0 50 HKAA c1ccc2cc(-c3nc(-c4ccc5c(c4)CCOC5)n(C4CCCCC4)n3)ncc2c1 1875348419 PZXDSECEHDWWRY-UHFFFAOYSA-N 410.521 5.738 0 50 HKAA CC(C)Cc1nc(-c2coc(-c3cccnc3)n2)n(-c2cccc(C(F)(F)F)c2)n1 1875348518 UGNQUHHJQZMUPO-UHFFFAOYSA-N 413.403 5.202 0 50 HKAA CC1(C)CC(=O)c2cc3c(N)c(C(=O)c4ccc(Cl)cc4Cl)sc3nc2C1 622693 MZRNCMBMLYGTND-UHFFFAOYSA-N 419.333 5.571 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)o1 656421 ODUJFXAHOOQDHW-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)c1cc2cc(Br)ccc2oc1=O 845977 IVQIMEFLFHGEHP-UHFFFAOYSA-N 413.054 5.115 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3Br)c3ccccc3n2)cc1 859878 KBKVUJCGAWACLV-UHFFFAOYSA-N 417.306 6.225 0 50 HKAA C[C@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC1CCCCC1 900949 NQGRTQLIGHCIQX-ZDUSSCGKSA-N 409.477 5.092 0 50 HKAA O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(-c2ccc(Br)cc2)o1 1139503 MXQNDBSMJLNCFL-UHFFFAOYSA-N 400.316 5.264 0 50 HKAA COc1ccc([C@@H]2C=C(Nc3cccc(C)c3)C(=O)N2c2cccc(C)c2)cc1OC 1208651 JDSIXGRMKMMLBP-QHCPKHFHSA-N 414.505 5.405 0 50 HKAA CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCN1C(=O)c2ccccc2C1=O 1779812 DSIMOIUOQSBFCF-UHFFFAOYSA-N 420.553 5.729 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)cc1 2082020 AAQDOPIRJIPXEI-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA O=C(NC1CCCCC1)c1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 2136971 PKKUNMWHDZKLOF-UHFFFAOYSA-N 412.533 5.520 0 50 HKAA Brc1ccc(-c2ccc(Br)c3ccccc23)c2ccccc12 2163961 XRPQXUVMYUMLIC-UHFFFAOYSA-N 412.124 7.185 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 2867708 DXMBDDZMVBTORJ-KRWDZBQOSA-N 412.489 5.410 0 50 HKAA COc1ccc(/C=C2\CCC[C@H]3C2=NN(c2ccccc2)[C@H]3c2ccc(OC)cc2)cc1 4178536 KMAMZQZZIXEMST-XOOITPAGSA-N 424.544 6.505 0 50 HKAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccccc4)CC3)c2)c1 15067995 LYQMQJMEYHQXGV-UHFFFAOYSA-N 400.522 5.213 0 50 HKAA CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1OC 25583330 HCTZOJSRSXFYLI-PXDATVDWSA-N 400.478 5.336 0 50 HKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccc4c(c3)OCO4)CCC[C@@]21C 254698739 YOOJEFRMLLOATM-FCEKVYKBSA-N 419.609 6.339 0 50 HKAA Cc1c(C(F)(F)F)n[nH]c1CN(C)[C@@H]1CCSc2ccc(Br)cc21 1875320727 WMTUAACFULXANC-CYBMUJFWSA-N 420.298 5.168 0 50 HKAA N[C@H]1CCCc2cc(-c3nc(C(F)(F)c4ccc(Cl)c(Cl)c4)no3)ccc21 2325821969 RAROJGOMUVJJJN-INIZCTEOSA-N 410.251 5.520 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)cc1C 647940 FIDILLMTOYOEJX-UHFFFAOYSA-N 406.407 6.188 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 1167472 CMJCCHQFJSZTLS-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3cccnc3Cl)c3ccccc3n2)c1 2764252 VASILAUBJHSBRU-UHFFFAOYSA-N 419.868 5.220 0 50 HKAA O=C(CSc1nccc(-c2ccc(F)cc2)n1)Nc1c(Cl)cccc1Cl 2791582 OGHBYSSCOSZXLX-UHFFFAOYSA-N 408.285 5.320 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 2852558 DLDGFZWFMRHHKM-QGZVFWFLSA-N 414.505 6.334 0 50 HKAA Cc1cc(C)c(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)c(C)c1 2881164 YFZQGWLYXYOIBY-UHFFFAOYSA-N 422.550 5.282 0 50 HKAA CC(C)(C)C(=O)Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 3957249 NZXNUDYKRPYDQS-UHFFFAOYSA-N 419.568 7.054 0 50 HKAA Nc1c(C(=O)c2ccc(F)cc2F)sc2nc(C(F)F)cc(-c3ccccc3)c12 8450968 VPRZPHMMOPUCQU-UHFFFAOYSA-N 416.399 5.992 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@@H](c2cccs2)Nc2ccccc2-3)cc1 9601852 SDXQUUWBCCYYIA-FQEVSTJZSA-N 418.547 5.704 0 50 HKAA C[C@H](CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 13862271 NDGUBXOBXSPVHJ-LXVLQKCJSA-N 401.635 5.431 0 50 HKAA CC(C)(C)c1cc([C@@H](O)CN2C3=NCCCN3c3ccccc32)cc(C(C)(C)C)c1O 253470612 PHZWGDUNMDHYAL-QFIPXVFZSA-N 421.585 5.107 0 50 HKAA 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 257357771 PUGBZUWUTZUUCP-WEVJUNQDSA-N 400.691 7.635 0 50 HKAA CCCCSCc1cc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2C)oc1C 952985646 FZKPOIGRNCENFD-UHFFFAOYSA-N 414.571 5.418 0 50 HKAA Cc1csc(C[C@H]2CCCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)C2)n1 2325875014 DGBLMWHYFJTWIT-GFCCVEGCSA-N 408.354 5.335 0 50 HKAA Cc1c(Cl)cccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C)c2ccccc21 713438 LGMBHOSCGBSFSW-QQNJPBSNSA-N 413.904 5.219 0 50 HKAA CCc1ccc(C(=O)COC(=O)c2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1 987273 VQUPFRLPROHLKG-UHFFFAOYSA-N 412.445 5.006 0 50 HKAA O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccc(Br)c2cccnc12 1099253 BWVPKWDPPMBALS-UHFFFAOYSA-N 422.065 5.105 0 50 HKAA O=c1c2ccccc2nc(-c2ccc(Cl)cc2)n1CCCOc1ccc(F)cc1 1803709 HYPJDKUSCWZEFI-UHFFFAOYSA-N 408.860 5.325 0 50 HKAA O=C(NCc1cccs1)c1ccc(COc2ccccc2Br)cc1 2760300 PALOBIXJLPBMML-UHFFFAOYSA-N 402.313 5.020 0 50 HKAA CCc1ccc(-c2c(C)sc(NC(=O)c3c(F)cccc3F)c2C(=O)OC)cc1 2763243 OFYMBSYLQAHXFO-UHFFFAOYSA-N 415.461 5.603 0 50 HKAA COc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1cccs1 4504472 BQJRBJMVTBVXMF-UHFFFAOYSA-N 424.566 5.554 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCCC[C@@H]1c1cccnc1 12320054 IXKQCQXMEJSCHC-LJQANCHMSA-N 411.889 5.154 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913983 HONOKMUVEQPOAM-AKAKXLQSSA-N 412.614 6.256 0 50 HKAA biogenic COc1cccc2c1O[C@@H](c1ccc(F)cc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 169713138 NOMTWUMCHPXIDQ-REWPJTCUSA-N 408.860 5.730 0 50 HKAA CC[C@H](CNC(=O)Nc1ccc(-n2ncc3ccccc32)cc1)Oc1cccc(C)c1 1875327637 CPSXORRNZUBAPY-JOCHJYFZSA-N 414.509 5.313 0 50 HKAA CC(C)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(Oc3ccccc3)cc1)C2=O 629924 RGTQZJUAANHCFV-UHFFFAOYSA-N 415.445 5.092 0 50 HKAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccc(CSc2ccccc2)cc1 1098778 BMZWENLPOCVJLC-UHFFFAOYSA-N 416.546 5.467 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 1158125 LOZOWTYALQIFOM-UHFFFAOYSA-N 410.832 5.613 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3C)oc2cc1C 1173948 LHOKQNGIQVPKEH-UHFFFAOYSA-N 414.461 5.444 0 50 HKAA COC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2 1904273 RNTHGIGUDUIUAM-UHFFFAOYSA-N 405.519 5.184 0 50 HKAA Cc1cccc(C)c1NC(=O)c1cccc(COc2cc(Cl)ccc2Cl)c1 2105570 WTTRLOIGJMCHRO-UHFFFAOYSA-N 400.305 6.442 0 50 HKAA aggregator CCCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)cc1OC 2844804 BTNHTKOMNZSMQY-YBEGLDIGSA-N 406.265 5.135 0 50 HKAA Cc1cccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4Cl)ccc3o2)c1 2979716 NMEAALHSHJETAK-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA O=C1OC(c2ccc(O)c3ccccc23)(c2ccc(O)c3ccccc23)c2ccccc21 3861450 HQHBAGKIEAOSNM-UHFFFAOYSA-N 418.448 5.867 0 50 HKAA in-vitro 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 4098868 QASFUMOKHFSJGL-LAFRSMQTSA-N 411.630 5.002 0 50 HKAA endogenous,in-vivo CCOCCCn1c(-c2cccc(COc3ccc(C(C)C)cc3)c2)n[nH]c1=S 6892167 IJRVWKQTMARKCE-UHFFFAOYSA-N 411.571 5.737 0 50 HKAA O=c1oc2ccc(Cl)cc2cc1-c1csc(Nc2ccccc2C(F)(F)F)n1 15856829 LFDTZHZBHYEZIJ-UHFFFAOYSA-N 422.815 6.332 0 50 HKAA CCCc1c(N[C@H](C)c2ccc(OC)c(NC(C)=O)c2)cnn1-c1ccccc1C 252494332 NSGLZQQAEONFIE-QGZVFWFLSA-N 406.530 5.273 0 50 HKAA CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253961096 YYJQALYDDZZWSF-ZAAGNARISA-N 400.603 5.335 0 50 HKAA Cc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)n2)c(C)c1 679915 GJBQFRPXFZPCNM-UHFFFAOYSA-N 401.329 5.371 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(Cl)c2)cc1 1058791 LMQIROZUTBFYRX-UHFFFAOYSA-N 419.864 5.439 0 50 HKAA CSc1ccccc1NC(=O)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1074139 WSQMOBZFSBEYSB-UHFFFAOYSA-N 405.910 5.924 0 50 HKAA CCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1ccc(OC)cc1OC 1140673 YQJJECMINSBETQ-UHFFFAOYSA-N 416.930 5.864 0 50 HKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Cl)c4)nc3c2)c1 1169224 VNBFTHIFGOVYPQ-UHFFFAOYSA-N 422.868 5.808 0 50 HKAA O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1ccc(Br)cc1 1169950 SYUWUPARHVLDSO-UHFFFAOYSA-N 408.295 5.718 0 50 HKAA CC(C)Oc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 1173159 INRPYLJGBROKFT-UHFFFAOYSA-N 407.857 5.583 0 50 HKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)c1 1208007 NIWVTHLGKDJUTC-UHFFFAOYSA-N 400.478 6.071 0 50 HKAA CC(=O)Nc1ccccc1-c1nc2ccccc2nc1OCc1ccc(Cl)cc1 1422954 MQJOHPFIHKUTIO-UHFFFAOYSA-N 403.869 5.488 0 50 HKAA O=C(O)c1ccc(CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 1753715 MYDMTZZZJDSOMI-UHFFFAOYSA-N 408.957 5.474 0 50 HKAA Cc1ccc(C)c(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 2211742 OHOVLVVIBIREQL-UHFFFAOYSA-N 406.942 5.892 0 50 HKAA COc1ccc(COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)cc1 2354460 KWIUIZPEEKZKNY-UHFFFAOYSA-N 400.474 5.588 0 50 HKAA biogenic O=c1[nH]c(-c2cc(Cc3ccccc3Cl)ccc2O)nc2sc3c(c12)CCCC3 2852291 VAAKNIQBFCOIGY-UHFFFAOYSA-N 422.937 5.480 0 50 HKAA COc1ccccc1C(=O)Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1 3130678 HKRKWMZIASJJTO-UHFFFAOYSA-N 409.310 5.435 0 50 HKAA COc1ccc(-n2c(/C=C/c3cn(C)c4ccccc34)nc3ccccc3c2=O)cc1 4725816 RQMMATILPASSDV-LFIBNONCSA-N 407.473 5.056 0 50 HKAA Fc1ccc(Nc2nc(-c3cccc(Cl)c3)c3c(n2)-c2ccccc2OC3)c(F)c1 8587730 NGHGFMDMHVLQSR-UHFFFAOYSA-N 421.834 6.378 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(F)cc3)n2)cc1 16393841 OMHQBECEFYINEX-UHFFFAOYSA-N 421.419 5.341 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc(Br)o1 22108979 AMYLLOJWQBBTOY-UHFFFAOYSA-N 416.662 5.491 0 50 HKAA OCc1cn(-c2ccccc2)nc1-c1ccc(Oc2ccc(Br)cc2)cc1 44672189 SOVSMRMBNCCCLR-UHFFFAOYSA-N 421.294 5.586 0 50 HKAA COc1ccc(C2=C(Sc3ccc(C)cc3)c3ccc(OC)cc3[S@@]2=O)cc1 248028381 OZAGQWBWALYFMS-NDEPHWFRSA-N 408.544 5.752 0 50 HKAA Cc1ccc(C2=NN3[C@H](c4ccc(Cl)c(Cl)c4)Oc4ccccc4[C@H]3C2)cc1 248079945 JLHVMQFQNUTDSP-GGAORHGYSA-N 409.316 6.544 0 50 HKAA 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@@]12C)C(C)C 253614936 LGJMUZUPVCAVPU-PQIIVORBSA-N 416.734 8.105 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1C 881452 PTNWVIFSIBUSLH-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 896740 BYBLEWFAAKGYCD-SFHVURJKSA-N 416.135 6.455 0 50 HKAA aggregator,biogenic,fda O=C(Nc1nccs1)c1cc(-c2ccc(Br)cc2)nc2ccccc12 994802 JPMHDHJXQXYIJZ-UHFFFAOYSA-N 410.296 5.373 0 50 HKAA CCOc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2cccnc2)cc1 1088278 CPKZKKWAMCLGFI-UHFFFAOYSA-N 406.486 5.159 0 50 HKAA CC(C)c1ccccc1NC(=O)c1ccccc1C(=O)Nc1ccccc1C(C)C 1113289 UPVGYLJHFXLCDP-UHFFFAOYSA-N 400.522 6.438 0 50 HKAA CCCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc(C)c1-c1ccc(C(C)C)cc1 2101358 LEKJNMJSAOMSEX-SFHVURJKSA-N 415.555 5.531 0 50 HKAA CC(C)Oc1cccc(-c2cc(C(=O)N3CCc4ccccc43)c3ccccc3n2)c1 2867828 DHSSJVUXRVRDSW-UHFFFAOYSA-N 408.501 5.892 0 50 HKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867888 HTIIATPHUPUABO-UHFFFAOYSA-N 417.940 5.505 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1Cl 2999803 LOVGPWZEHBFJLU-UHFFFAOYSA-N 400.261 5.485 0 50 HKAA CC(C)(C)C1CCC(OC(=O)CCCC(=O)Nc2cccc(C(F)(F)F)c2)CC1 4689341 QGFXFRVTOROZGR-UHFFFAOYSA-N 413.480 5.962 0 50 HKAA COC(=O)CCCCCc1ccc(Cc2ccc(CCCCC(=O)OC)cc2)cc1 4788022 LTHGLGSCWJTJTF-UHFFFAOYSA-N 410.554 5.439 0 50 HKAA CCN(CC)C(=O)CP(=O)(OCC(C)(C)CC(C)C)OCC(C)(C)CC(C)C 4800458 SFDQTTRZERGJCY-UHFFFAOYSA-N 419.587 6.226 0 50 HKAA CC(C)CC[C@H](O)[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 5759161 RZPAXNJLEKLXNO-QUOSNDFLSA-N 402.663 6.360 0 50 HKAA in-vitro Fc1ccc(CSCc2nnc(S)n2-c2ccc(Cl)cc2Cl)cc1 6402425 SPWKPYNTOKNOTF-UHFFFAOYSA-N 400.331 5.435 0 50 HKAA CCOc1cc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC 12204993 VXTUMMFUJQURFW-NRFANRHFSA-N 405.542 5.064 0 50 HKAA CCOc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 12318963 AVVLMQBMPJWXEZ-UHFFFAOYSA-N 407.602 5.137 0 50 HKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2F)C1 15077815 QEGOONMHGDFPCU-OAQYLSRUSA-N 402.469 5.620 0 50 HKAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)cc1 20605406 VRPOHJBTRYPUQW-UHFFFAOYSA-N 401.457 6.152 0 50 HKAA CCCC[C@H](CC)C[Si](C[C@@H](CC)CCCC)(c1ccccc1)c1ccccc1 169818759 PESGAKWXIKMFBD-UIOOFZCWSA-N 408.746 7.682 0 50 HKAA FC(F)(F)[C@@H]1CCCN(Cc2ccccc2CN2CCC[C@@H](C(F)(F)F)C2)C1 222118322 CFRFOCRTJYWZJH-QZTJIDSGSA-N 408.430 5.235 0 50 HKAA C[C@@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CCCCO2 253497479 CPAQRVPTPVTARH-OZDYYIEBSA-N 400.603 5.468 0 50 HKAA Cc1ccc([C@H](Cc2ccccc2)NC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1C 1875353073 VYMXSMCBMBTIAL-CYFREDJKSA-N 412.537 5.524 0 50 HKAA Oc1nc(Cc2ccc3c(c2)OCO3)nc2ccc(-c3cccc(C(F)(F)F)c3)cc12 2325776398 HKYVOZODDJWMKK-UHFFFAOYSA-N 424.378 5.341 0 50 HKAA O=C(c1csc(C2CCCCC2)n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822862 SCNITLFOJKYNNI-UHFFFAOYSA-N 404.963 5.528 0 50 HKAA FC(F)(F)c1cccc(Oc2ncccc2CN[C@@H]2CC[C@H](c3ccccc3)C2)c1 2325878282 JYAONGWIIIVEPU-GHTZIAJQSA-N 412.455 6.319 0 50 HKAA Cc1c(Cl)cccc1NC(=O)COc1ccc2ccccc2c1Br 671262 LXATZMVRKUCPNV-UHFFFAOYSA-N 404.691 5.582 0 50 HKAA Cc1cc(C)cc(Oc2coc3cc(OC(=O)CCc4ccccc4)ccc3c2=O)c1 939436 BWBMAYNPJJIWLB-UHFFFAOYSA-N 414.457 5.740 0 50 HKAA Cc1sc2ncn(CC(=O)Nc3cccc(Cl)c3C)c(=O)c2c1-c1ccccc1 956591 WPOPJVGYVJXVFQ-UHFFFAOYSA-N 423.925 5.034 0 50 HKAA Cc1cccc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1C 959579 DRYONTOKSPKTOA-UHFFFAOYSA-N 413.546 6.091 0 50 HKAA Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(OC(F)F)c1 1073325 DQSBULKDZGHYEA-UHFFFAOYSA-N 404.416 6.064 0 50 HKAA O=C(CSCc1ccccc1Br)Nc1ccc(Cl)c(Cl)c1 1120315 QTVUARSWUPDBAE-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA CCCC(=O)Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1 1122682 GGHMKUBLTQFWRR-UHFFFAOYSA-N 400.434 5.018 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 1206599 ORJGOTHJDCHGMN-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccccc1)c1ccccc1C(F)(F)F 1821057 IFDBPDMTPHRVSW-LJQANCHMSA-N 415.392 6.859 0 50 HKAA C[C@H](NCc1cc(Br)ccc1OCc1ccc(F)cc1)c1ccccc1 2177970 RDNCVODJXOFVGK-INIZCTEOSA-N 414.318 6.018 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)Nc3cc(C(C)(C)C)on3)cc(-c3ccccn3)nc12 2867468 QKCWGPACWPETIE-UHFFFAOYSA-N 420.900 5.796 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cccc(Cl)c4Cl)c3C)nc2c1 2925413 JWJMVCAGSLDDIY-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2cccc(F)c2)[C@@H](c2ccccc2OC)C1 4012042 GZEMMVNXFWHJMR-WOOPDLCSSA-N 402.469 5.864 0 50 HKAA Cc1ccc(C(=O)O/C(=C/c2nccn2Cc2ccccc2)c2ccc(C)cc2)cc1 4512219 AHNGKJWRPKYOMT-XIEYBQDHSA-N 408.501 5.903 0 50 HKAA CCOc1cc(/C=C/c2ccc3ccccc3n2)cc(Br)c1OC(C)=O 4998877 RZDWZNPJUAOZDH-CSKARUKUSA-N 412.283 5.492 0 50 HKAA CC(=O)c1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(Cl)cc2)cc1 5036306 BLJPMVBEXCZTMZ-UHFFFAOYSA-N 408.910 5.859 0 50 HKAA aggregator Fc1ccc([C@@H]2CCCN2Cc2nc(Cc3cccc(C(F)(F)F)c3)no2)cc1 12209487 TWRCLNAUXFFBIF-SFHVURJKSA-N 405.395 5.155 0 50 HKAA COC(=O)c1c(NC(=O)Nc2ccc(C)cc2)sc(C)c1-c1ccc(Cl)cc1 20367793 GDYYVFNYYHRQHU-UHFFFAOYSA-N 414.914 6.116 0 50 HKAA C[C@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@@](C)=O)c1ccccc1 225616758 ZCFIHLBNENIPHC-JYRCXFKTSA-N 411.954 5.414 0 50 HKAA O=C(N[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1cn(Cc2ccccc2)nc1-c1cccnc1 247740942 NWGLJVNVLVWDOX-QNWVGRARSA-N 414.553 5.082 0 50 HKAA COc1ccc2[nH]cc(-c3csc(NC(=O)[C@@H](CC(C)C)n4cccc4)n3)c2c1 253400946 FGJLJGIKJSCCTJ-HXUWFJFHSA-N 408.527 5.327 0 50 HKAA Clc1ccc([C@H]2Cn3nc(-c4nc(-c5ccccc5Cl)no4)cc3CO2)cc1 263619250 XRZMIEDZNCCLTE-GOSISDBHSA-N 413.264 5.178 0 50 HKAA FC(F)(F)c1cccc(Oc2ncccc2CN[C@H]2CC[C@H](c3ccccc3)C2)c1 2325878284 JYAONGWIIIVEPU-RXVVDRJESA-N 412.455 6.319 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3ccccc3n2)cc1OC 674755 ZSEMMPGOGHISOS-UHFFFAOYSA-N 402.425 5.310 0 50 HKAA O=C(Nc1ccccc1I)C(c1ccccc1)c1ccccc1 1143357 ZOLOBIDHSSEYRY-UHFFFAOYSA-N 413.258 5.062 0 50 HKAA Cc1cccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 1206755 ITCSUPMTIADVHR-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1c(C)c(C)c(CSc2nc3ccccc3c(=O)n2-c2ccccc2)c(C)c1C 2571027 KOENTVXYAHZHLM-UHFFFAOYSA-N 414.574 6.220 0 50 HKAA COc1cc(NC(=O)c2cc(Br)ccc2Cl)c(OC)cc1Cl 2849820 ZDKOPAIORDVCTN-UHFFFAOYSA-N 405.075 5.025 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3Cl)nc2c1 2852862 HPRPKBMPUOCPAC-UHFFFAOYSA-N 406.825 5.438 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1C(F)(F)F 2856354 FHKISRCXGDPOBR-SOFGYWHQSA-N 419.255 5.539 0 50 HKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc(Cl)ccc4OC)c3)nc2c1 2974309 FSPONJBWVNGXRC-UHFFFAOYSA-N 420.896 6.280 0 50 HKAA CC(C)c1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2)cc1 4578246 VPMMLGJASFVTBL-DEOSSOPVSA-N 419.366 6.928 0 50 HKAA CCCCCOc1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc1 4626076 HNDFRVYERUMVKL-UHFFFAOYSA-N 420.538 5.368 0 50 HKAA COc1ccccc1-n1c(/C=C/c2c(C)[nH]c3ccccc23)nc2ccccc2c1=O 4673141 CTZOTMKLCDVXRJ-FOCLMDBBSA-N 407.473 5.354 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C)c3ccccc3n2)c(OC)c1 5677426 ZGMJFTQDQALWNC-HRAATJIYSA-N 404.510 5.228 0 50 HKAA O=C(CCC1CCCCC1)N1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 12242347 WQOKVYURNIVSAP-HSZRJFAPSA-N 409.574 5.412 0 50 HKAA C[C@@H](NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1ccc(Cl)cc1 12708061 MYWLXHJJHSFTBC-QGZVFWFLSA-N 411.933 5.098 0 50 HKAA CC1=CC(C)(C)N(C(=O)CSc2nc(-c3ccccc3)n[nH]2)c2ccc(C)cc21 18284295 KZYINWNZZFQRNT-UHFFFAOYSA-N 404.539 5.101 0 50 HKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)O[C@H](c1ccccc1)[C@@H](C)c1ccccc1 25691606 YPMQXOFDCXSPCT-FAYRPWDUSA-N 408.582 6.552 0 50 HKAA CN1C[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 248109551 GUAHHIHOYRGRSC-YTFSRNRJSA-N 403.909 5.325 0 50 HKAA C[C@H](NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2)c1ccccc1 248253619 NHDBOUACFMYXBR-GNLAKNTESA-N 422.572 6.474 0 50 HKAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)C[C@H](c1ccccc1F)CC2=O 334160949 PLKZTTCKWIGRRW-LBPRGKRZSA-N 406.844 5.782 0 50 HKAA CCn1c(S[C@H](c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O 408516128 REZSMAGRMIGHEZ-QGZVFWFLSA-N 420.987 5.391 0 50 HKAA CC(=O)c1ccc(NC(=O)N2CCC[C@]2(C)Cc2ccccc2C(F)(F)F)cc1 1875306145 VHEMEIYLQAVWPR-OAQYLSRUSA-N 404.432 5.537 0 50 HKAA O=C(CSc1nccn1Cc1ccccc1)n1c2c(c3ccccc31)CCCC2 643282 FEKCQDYIPHSVMX-UHFFFAOYSA-N 401.535 5.197 0 50 HKAA CC(C)COc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1 685665 XXFFODPQIJUART-UHFFFAOYSA-N 400.272 5.397 0 50 HKAA Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1 900564 OQZREVOKUHKNTM-RTWAWAEBSA-N 422.479 5.296 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cnn2c1N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F 1068167 TWOJTCAODGATPF-GDBMZVCRSA-N 424.810 5.351 0 50 HKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 1074165 STWQZYVLKMZPHC-UHFFFAOYSA-N 402.475 5.311 0 50 HKAA O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(-c2ccc(Br)cc2)o1 1145669 RCBSBMUDQSVYQR-UHFFFAOYSA-N 411.299 5.562 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 1169243 WWYVOLZJCLFHDD-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA COc1ccc(-c2nc(NC(=O)c3ccccc3Cl)sc2-c2ccccc2)cc1 2916692 QLSPFMFZPWRMSG-UHFFFAOYSA-N 420.921 6.391 0 50 HKAA CCCc1c(C)c2ccc(OCc3cccc(Oc4ccccc4)c3)cc2oc1=O 4077440 HEJSGFIVIMKXNL-UHFFFAOYSA-N 400.474 6.425 0 50 HKAA biogenic Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 5235429 RWVPDRATCYXWLK-SFHVURJKSA-N 401.279 5.402 0 50 HKAA O=C(Nc1nnc(C(c2ccccc2)c2ccccc2)s1)Nc1ccccc1F 9068411 RLYSQSDXWIIBAM-UHFFFAOYSA-N 404.470 5.501 0 50 HKAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC[C@@H](Nc2ccccc2)C1 11667925 WKACHLGHDVUQSA-OAQYLSRUSA-N 408.505 5.014 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NCc2cccc(-n3cccn3)c2)C1 12024359 GIVPZGWYSFVQSI-QHCPKHFHSA-N 415.516 5.000 0 50 HKAA Cc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@@H]3CCOC3)C2)o1 12039528 ZLWGMRXOAGTFLL-HSZRJFAPSA-N 419.521 5.126 0 50 HKAA COc1ccc(CCNCc2cc3ccc(SC)cc3nc2-c2cccs2)cc1 12164821 MBLIGVYJMPIXBY-UHFFFAOYSA-N 420.603 6.026 0 50 HKAA Cc1ccc(-c2cc(-c3ccc4c(c3)NC(=O)CO4)nc3c2COc2ccccc2-3)cc1 13828412 CYHBAYUXRRGQJY-UHFFFAOYSA-N 420.468 5.614 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1ccc3oc4ccccc4c3c1)O[C@@H]1CCCC[C@@H]21 169678603 BWCLFDYZBYENDD-QUYYBVGASA-N 414.501 6.749 0 50 HKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253499589 KJDSVVPFPBNSOM-FSQYTUCHSA-N 402.619 5.906 0 50 HKAA biogenic CCCN(Cc1ccc(F)cc1)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875306244 YGNYANKCZXHMKE-PZJWPPBQSA-N 422.466 6.102 0 50 HKAA COC(=O)c1nc(Oc2ccc(-c3ccc(Br)cc3)cc2)ncc1Cl 1875336355 XSUUEMUUUQLZLZ-UHFFFAOYSA-N 419.662 5.138 0 50 HKAA CCCOCc1nc(-c2ccc(N3CCCCC3)cc2)nn1C[C@@H]1CCCC1(F)F 1875349194 PXOJOBRUVLYNFS-IBGZPJMESA-N 418.532 5.297 0 50 HKAA O=C(NCc1ccccn1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 657043 XHMWDLGLCPVCNB-UHFFFAOYSA-N 408.288 5.534 0 50 HKAA O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@@H]1Sc1ccccn1)c1ccccc1 891905 QWZOKZPKGIRAOB-PKTZIBPZSA-N 418.543 5.101 0 50 HKAA CCOc1cc(C(=O)N2c3ccc(F)cc3CC[C@H]2C)cc(OCC)c1OCC 997112 DSPSKSXZYSSRIF-OAHLLOKOSA-N 401.478 5.003 0 50 HKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)COc4ccccc4Cl)cc3)o2)cc1 1010671 FXUMBDLMWWDBFF-UHFFFAOYSA-N 419.868 5.383 0 50 HKAA CCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc2ccccc12 1112145 DPNOPOPJVSUGOO-UHFFFAOYSA-N 403.887 5.057 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc2ccccc2o1 1175595 SQOJVQBJZSBWQJ-UHFFFAOYSA-N 413.458 5.368 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)OCCN(C)C(=O)Nc1cc(Cl)ccc1C 1588514 SSPYUZHYXWCWPA-UHFFFAOYSA-N 410.301 5.323 0 50 HKAA COc1ccc(-n2c(SC/C=C/c3ccccc3)nc3ccccc3c2=O)cc1 2231978 VQTXSEAUOBUPFQ-JXMROGBWSA-N 400.503 5.200 0 50 HKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCC3CCCCC3)c2C(N)=O)C1 2737022 QQUFYAKEADBGIM-MRXNPFEDSA-N 404.620 5.687 0 50 HKAA CCCOc1ccc(-c2ccc(-c3nc(Cc4ccc(OC)cc4)no3)cc2)cc1 2953092 QJUGAAFJSYZYGC-UHFFFAOYSA-N 400.478 5.792 0 50 HKAA COc1ccccc1-c1cc(C(=O)Nc2cccc(NC(C)=O)c2)c2ccccc2n1 5048904 HJQQTVFXKXEAIM-UHFFFAOYSA-N 411.461 5.121 0 50 HKAA CC[C@@H](Cc1ccccc1)NC(=O)c1ccc2nc(N3CCC(C)CC3)sc2c1 5145237 ZFZCFKCWDZTJGD-FQEVSTJZSA-N 407.583 5.284 0 50 HKAA COC[C@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 13593394 LRMNRVWEHOCALO-NRFANRHFSA-N 415.537 5.203 0 50 HKAA Brc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1 145265866 AFDFEVPHXYRVDH-UHFFFAOYSA-N 400.319 7.586 0 50 HKAA in-vitro CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3ccc(C)o3)C[C@@H]21 169685693 WCNKEJMSOOHATO-RDPSFJRHSA-N 404.466 5.238 0 50 HKAA CC(C)[C@@H](C)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@@]12C 257355444 ARYTXMNEANMLMU-SCGYGPKKSA-N 402.707 7.715 0 50 HKAA CCOc1ccccc1CCNC(=O)Nc1ccc(Nc2cccc(SC)c2)cn1 1875327796 LMLTZLMVJNHDIG-UHFFFAOYSA-N 422.554 5.310 0 50 HKAA O=C(CCCOc1cccc(Cl)c1Cl)Nc1cccc(-c2ccncc2)c1 1875350053 YXJWVRQOOLAYHY-UHFFFAOYSA-N 401.293 5.853 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4Cl)c3n2)cc1 649553 ZKBOTHVIKKSYIY-UHFFFAOYSA-N 412.827 5.548 0 50 HKAA O=C(CSc1nnc(-c2cccc(Cl)c2)n1-c1ccccc1)Nc1ccccc1 1071995 ZTZVUTIIQLRMOY-UHFFFAOYSA-N 420.925 5.319 0 50 HKAA Cc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccc(C)cc2)cc1 1175450 AGVTZADESJEXTE-UHFFFAOYSA-N 411.534 5.720 0 50 HKAA O=C(Oc1ccc(C2CCCCC2)cc1)c1ccccc1I 1849235 KKSDDFVWYLAAEL-UHFFFAOYSA-N 406.263 5.558 0 50 HKAA CCCCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1 1901866 CTKQLIRSNBBSJM-UHFFFAOYSA-N 402.473 5.463 0 50 HKAA COc1cc(SC)ccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2310286 BGEDBBXNZSMXBF-UHFFFAOYSA-N 420.559 6.255 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12 2737444 WDESDPMEFFOSMZ-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2cccc(Cl)c2)nc2ccccc12 2867712 VJGZNZWTCOKPCT-UHFFFAOYSA-N 416.864 5.214 0 50 HKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 2926064 CKTKTEHZXGJXNK-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA CC(C)Oc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 2983525 AZZUQIRVZGOMKW-UHFFFAOYSA-N 417.745 5.561 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 2984437 FKORDCQIRHZRNZ-UHFFFAOYSA-N 406.869 6.189 0 50 HKAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cccc2c(Cl)cccc12 4759641 OLSBQRXJZZSQMF-UHFFFAOYSA-N 408.832 5.639 0 50 HKAA CC1(C)C[C@](CCN(Cc2ccccc2)C(=O)c2ccco2)(c2ccccc2)CCO1 4785180 MVQYAJKJFLZDIV-HHHXNRCGSA-N 417.549 5.839 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3ccc(OCC(C)C)cc3)n2)cc1OC 4870207 QFQIECRKHSNONN-UHFFFAOYSA-N 412.511 5.114 0 50 HKAA Cc1ccc(-n2cc(CNCc3cn4ccsc4n3)c(-c3cccc(C)c3)n2)cc1 11818337 RBPXTMLXZKMCCL-UHFFFAOYSA-N 413.550 5.155 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(C)c2)o1 15068412 KJYUOMXDTHMWDU-SANMLTNESA-N 416.521 5.372 0 50 HKAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@H]1CCCN(C(=O)c2cccs2)C1 15075089 CXPVMFKKUKOFSN-SFHVURJKSA-N 408.498 5.045 0 50 HKAA Cc1nc(NCc2cccn2-c2nccs2)sc1-c1ccn(C2CCCC2)n1 20233890 ZRVXHSKLTMMRGK-UHFFFAOYSA-N 410.572 5.289 0 50 HKAA CC1(C)[C@@H]2C[C@@H]3[C@](C)(O)[C@H](c4ccccc4)[P@](=O)(Cc4ccccc4)[C@@]3(C)C[C@H]21 244811798 SLLAFQQDLZLOSI-KNHGXMEHSA-N 408.522 6.497 0 50 HKAA 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@@]12C)C(C)C 253614934 LGJMUZUPVCAVPU-BEKUOKGPSA-N 416.734 8.105 0 50 HKAA Cc1c(CN2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c2ccc(F)cc12 826604273 UJVAOBJQEFWVCF-UHFFFAOYSA-N 406.423 5.118 0 50 HKAA CCCCOC(=O)c1ccc(NC(=O)Nc2cc(-c3ccccn3)ccc2OC)cc1 1875335658 BCKMITWJRVGFLY-UHFFFAOYSA-N 419.481 5.358 0 50 HKAA O=C(c1cc(-c2ccccc2Cl)[nH]n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822676 IOJGAKKSJFXUMQ-UHFFFAOYSA-N 416.308 5.067 0 50 HKAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccccc1F 709071 DCPRMHXXVONXOE-UHFFFAOYSA-N 413.470 5.382 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)c3cccc4ccccc34)cc2)cc1 1114942 XNIXGQTYXOBUAM-UHFFFAOYSA-N 416.502 5.201 0 50 HKAA Cc1cccc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)n1 1123903 OQLSJKARYBVUPT-UHFFFAOYSA-N 416.484 5.920 0 50 HKAA Cc1ccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2Cl)cc1C 1141577 DSYLBYXNEBYKMT-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA COc1cc(C(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccc(Cl)cc1 1185533 JJIFGONMOLXJHD-UHFFFAOYSA-N 416.304 6.142 0 50 HKAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1ccccc1 1188565 BJVCPILJBFUGIQ-UHFFFAOYSA-N 416.868 5.030 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2435131 JIHIEDNVROZIQN-UHFFFAOYSA-N 409.363 5.731 0 50 HKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C)n(Cc2ccc(Cl)cc2)n1 2760892 MKAJBCORMJYYTQ-UHFFFAOYSA-N 406.873 5.109 0 50 HKAA COc1cc(C=O)cc(Br)c1OCCOc1cc(C)ccc1C(C)C 2866684 XNMLDYILZWMCMP-UHFFFAOYSA-N 407.304 5.160 0 50 HKAA Cc1cc2nn(-c3ccc(F)cc3)nc2cc1NC(=O)c1cc(Cl)ccc1Cl 2883163 KMDFDAVEICBYMR-UHFFFAOYSA-N 415.255 5.427 0 50 HKAA Cc1oc2c(C)c(OCc3ccccc3)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 2905912 FGHDQYWHFNUOHZ-UHFFFAOYSA-N 422.484 5.842 0 50 HKAA Cc1ccc(C(=O)NCCCCCCCCCNC(=O)c2ccc(C)s2)s1 4652602 HFXAHKMKARMVAD-UHFFFAOYSA-N 406.617 5.317 0 50 HKAA COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)cc1OC 4869901 WMOLKFLYIDEPEL-RIYZIHGNSA-N 418.880 5.227 0 50 HKAA COc1ccc([C@]23Oc4ccccc4[C@@H](c4cccs4)[C@H]2C3(Cl)Cl)cc1 4964504 BAXCSTVFRWBGTD-ZCNNSNEGSA-N 403.330 5.980 0 50 HKAA CCCOc1ccccc1[C@H]1SCC(O)=Nc2c1c(O)nn2C1CCCCC1 6075887 MGEOHISOXPXOLD-LJQANCHMSA-N 401.532 5.307 0 50 HKAA CCOc1ccc2nc(SCC(=O)Nc3ccccc3Br)sc2c1 8425416 KPHNJUNMQLTOQS-UHFFFAOYSA-N 423.357 5.188 0 50 HKAA Cc1cccc(CCCn2ccc(-c3sc(NCc4ccc(C)o4)nc3C)n2)n1 11786207 KNYZMGYTSDIDGV-UHFFFAOYSA-N 407.543 5.165 0 50 HKAA COc1ccccc1CCC(=O)N1CCC[C@H](c2[nH]ncc2-c2cccc(Cl)c2)C1 15005682 UVSCDWYQNACQTN-IBGZPJMESA-N 423.944 5.078 0 50 HKAA CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1 20603492 FKMLXELKUWBKST-UHFFFAOYSA-N 401.482 5.736 0 50 HKAA Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 101054744 BZEVHHQWYHZHNK-PHIRODEFSA-N 417.508 5.419 0 50 HKAA Fc1ccc(C2=NN(C(=S)NCCc3ccccc3)[C@@H](c3cccs3)C2)cc1 225782600 YKZWMWBMENOIPO-HXUWFJFHSA-N 409.555 5.156 0 50 HKAA O=C(Nc1ccc(Cl)cc1)O[C@H]1CCN(c2ncc(C(F)(F)F)cc2Cl)C1 263639622 ARFKZGZLRDTFEP-ZDUSSCGKSA-N 420.218 5.235 0 50 HKAA FC(F)(F)c1ccc(C[C@H]2C[C@H]2Nc2ccnc3cc(Br)cnc23)cc1 2325862134 KFMBBSNGZVUNQO-BLLLJJGKSA-N 422.248 5.454 0 50 HKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(OC(F)F)cc1 952963 QZOHCLHMVISDBM-UHFFFAOYSA-N 403.406 5.055 0 50 HKAA CCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(OC)cc3)n2)cc1 1778283 QEJCMKRWRGQAQB-UHFFFAOYSA-N 412.511 5.015 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1OCCC)Nc1ccccc1-2 2915614 WBJOKGUIGKXOSV-NRFANRHFSA-N 422.554 5.723 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc5ccccc5c4)c3)nc2c1 2980206 MKBUYDCFWZTECZ-UHFFFAOYSA-N 412.876 6.862 0 50 HKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C 4683746 PRYIJAGAEJZDBO-ZEQHCUNVSA-N 402.663 6.600 0 50 HKAA biogenic,in-vitro Cc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1Cl 4703854 UWBVRQSMKBVSRE-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(OC)cc2)sc2c1CCCCCC2 5948043 SZYZLSDNXNSOJY-UHFFFAOYSA-N 418.584 5.401 0 50 HKAA Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccc(F)cc4F)oc3C)c2)n1 12764100 XCDZNWBWRKXCEK-UHFFFAOYSA-N 422.479 5.363 0 50 HKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C(=O)c2cccc(F)c2)C1 14948262 KLKSUVRUQUHKSI-HXUWFJFHSA-N 420.459 5.123 0 50 HKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)c2cccc(F)c2)C1 14948265 KLKSUVRUQUHKSI-FQEVSTJZSA-N 420.459 5.123 0 50 HKAA CC[C@H](C)c1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 17092870 MZQZLEQJFYOICB-ZDUSSCGKSA-N 421.994 6.295 0 50 HKAA COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1 36324026 FLNYLINBEZROPL-VSGBNLITSA-N 412.577 5.080 0 50 HKAA CCCCCC[C@@H](C)[Si](c1ccccc1)(c1ccccc1)[C@H](C)CCCCCC 169818771 MKTWHEKJUGPSRA-CLJLJLNGSA-N 408.746 7.971 0 50 HKAA CCCC[C@@H](CC)Cc1cc(I)sc1Br 205820007 VHAVRRSIFMAOTI-SECBINFHSA-N 401.151 5.874 0 50 HKAA in-vitro C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)O[C@]12CC[C@@H](C)CO2 253614872 GMBQZIIUCVWOCD-PQIRRSHJSA-N 416.646 5.794 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349691 QIHXSWPLWOYYST-QBGVDOCKSA-N 402.663 6.648 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@H]3c3cccs3)n2)cc1 1857799118 OFPYOBZDGLKIJC-QZTJIDSGSA-N 417.490 5.216 0 50 HKAA O=C(NCc1ncc(Cl)s1)c1sc(-c2ccccc2)nc1-c1ccccc1 2325853666 YKHGWDXOYPXHFZ-UHFFFAOYSA-N 411.939 5.517 0 50 HKAA c1cncc(Oc2ccc(-c3nc(-c4ccc5c(c4)Oc4ccccc4N5)no3)cc2)c1 2325878421 ONUAPKMRWWUOAP-UHFFFAOYSA-N 420.428 6.440 0 50 HKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccccc4C)ccc3c2=O)c1 948951 BKLIBLVHEVNGOD-UHFFFAOYSA-N 400.430 5.730 0 50 HKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1nc2ccc(C)cc2s1 1096030 ZZNLSHDBOJRIKG-XBXARRHUSA-N 403.301 5.028 0 50 HKAA S=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 1116589 BVFSCOSQTHJOQZ-UHFFFAOYSA-N 405.910 6.471 0 50 HKAA CC1(C)CC(=O)c2sc(NC(=O)CC(c3ccccc3)c3ccccc3)nc2C1 1126373 ZZFYDTDQEKTZNF-UHFFFAOYSA-N 404.535 5.459 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccc(Cl)cc1Cl 1143198 IYLHACLYXXXIOJ-UHFFFAOYSA-N 420.683 5.546 0 50 HKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1ccc(Cl)cc1 1181422 BZQWBDCOWSGLKT-UNOMPAQXSA-N 417.914 5.374 0 50 HKAA O=c1oc(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 1660078 QGLAPFHTDCRVOR-UHFFFAOYSA-N 400.477 7.308 0 50 HKAA Fc1ccc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1Cl 2851138 LZYPJMSRNAZIBK-UHFFFAOYSA-N 418.752 5.305 0 50 HKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1 2863777 IJWKHSKUJISHMW-KRWDZBQOSA-N 424.928 5.217 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1ccc3ccccc3c1)Nc1ccccc1-2 2912991 AGFHELKZSWVDKY-OAQYLSRUSA-N 400.507 5.697 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc(Cl)cc2Cl)CC(=O)N1 4913291 HJELRDIWUXCMQO-KRWDZBQOSA-N 410.341 5.527 0 50 HKAA COc1ccc(-c2ccccc2)cc1NCc1cccc(Oc2ccc(Cl)cc2)c1 4981302 LSXRXFDHJGABEL-UHFFFAOYSA-N 415.920 7.420 0 50 HKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2ccccc2)s1 5875737 QZLTVHFFVDKILK-CQSZACIVSA-N 408.310 5.308 0 50 HKAA Cc1cccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2cccnc2)c1 6789178 HMQDXQFXZFTIRB-UHFFFAOYSA-N 407.564 5.119 0 50 HKAA CCOc1ccc(CCNC(=O)c2sc3ncccc3c2-n2c(C)ccc2C)cc1 8610919 DUVUVVJUWSRQFZ-UHFFFAOYSA-N 419.550 5.075 0 50 HKAA CO[C@@H]1C=C2CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257348453 FRZGUFBZIFOIRD-UTWUJWJKSA-N 414.718 8.289 0 50 HKAA COc1ccc(-c2cnn3c(-c4ccccc4)cc(-c4ccccc4)nc23)cc1OC 334160516 GJOBFTKWGNOMPL-UHFFFAOYSA-N 407.473 5.748 0 50 HKAA O=C(Nc1ccccc1)Nc1ccc(-c2ccc(NC(=O)Nc3ccccc3)cc2)cc1 710841 GINMUUGQTGCXMO-UHFFFAOYSA-N 422.488 6.642 0 50 HKAA COC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CCCCC2 997467 UCMROOFRVCNVAC-UHFFFAOYSA-N 410.495 5.019 0 50 HKAA Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc(Cl)c(Cl)c3)cc2oc1=O 2840777 VHQHIYQFDHVMNE-UHFFFAOYSA-N 411.668 5.632 0 50 HKAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1 2998868 SDLMGTUXCMYHRE-UHFFFAOYSA-N 424.850 5.158 0 50 HKAA C[C@@H](CNC(=O)CC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(C3)C1)C2 4689879 FFFAEIKGFUSLET-IFDVCUOJSA-N 417.593 5.699 0 50 HKAA Cc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1cccnc1 8437688 YXPCAUDRPIDRQM-JAIQZWGSSA-N 423.925 5.379 0 50 HKAA Cc1ccc2cc(CN(C(=O)CC3CCCC3)C3CC3)c(-c3cccs3)nc2c1 12570905 WYXVSRXVGOEIDW-UHFFFAOYSA-N 404.579 6.343 0 50 HKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 12585336 MQNYITBPSACLOM-QGZVFWFLSA-N 405.416 5.243 0 50 HKAA COc1ccccc1-c1cc(C(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1 20603685 CECYMUKIBAXUJN-UHFFFAOYSA-N 409.392 5.040 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 36372807 YIIGYUNCCICRRB-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA FC(F)Oc1ccccc1[C@H]1C=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn21 100716804 LVIIYNFCXIKWOP-OAQYLSRUSA-N 416.431 5.603 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248184645 GUHSLWYYAGMEFA-GGAORHGYSA-N 408.860 5.730 0 50 HKAA C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1 725343351 KRTIYQIPSAGSBP-ZACQAIPSSA-N 410.920 6.576 0 50 HKAA CCOc1ccc2oc(-c3ccccc3)c(C(=O)N3CCC[C@]4(CCC[C@H]4O)C3)c2c1 1704306379 URJMVUYKFNJTMM-ATIYNZHBSA-N 419.521 5.266 0 50 HKAA COc1ccc(OC)c(NC(=O)[C@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)c1 715107 LSIBCNNOKQTVSD-JOCHJYFZSA-N 401.506 5.265 0 50 HKAA COc1ccc(Oc2coc3cc(OC(=O)c4ccccc4C)ccc3c2=O)cc1 945048 PPBGHUAWWFWXTC-UHFFFAOYSA-N 402.402 5.122 0 50 HKAA biogenic Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cncc(Br)c4)c3)nc2c1 1181589 YGUCZFNCDSRMQL-UHFFFAOYSA-N 422.282 5.521 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(-c2cccc(Cl)c2)o1 1186506 GTYUVHZGPKQGCC-UHFFFAOYSA-N 404.691 6.232 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc5ccccc5c4)c3)nc2c1 1215849 NDFGPKYHJKNVMX-UHFFFAOYSA-N 408.457 5.974 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 1217203 VWCMPKRZCIALEJ-UHFFFAOYSA-N 415.493 5.513 0 50 HKAA COc1ccccc1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 2305330 WVJDRIQMPRPFBJ-UHFFFAOYSA-N 420.896 5.195 0 50 HKAA COc1ccc2nc(SCC(=O)n3c4ccccc4c4ccccc43)nc(C)c2c1 2322485 CFQYQHIEOMHMHA-UHFFFAOYSA-N 413.502 5.487 0 50 HKAA NC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCCC2 2746590 VOBDBIUXXNHYEY-HXUWFJFHSA-N 422.575 5.198 0 50 HKAA Cc1ccc(-n2c(/C=C/c3ccc(Br)cc3)nc3ccccc3c2=O)cc1 4065872 WRRHKDBUASYFAB-XNTDXEJSSA-N 417.306 5.627 0 50 HKAA CC(C)=CCC[C@@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 4096612 CHGIKSSZNBCNDW-RPEBBDFASA-N 412.702 8.089 0 50 HKAA in-vitro CSCCCN1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 14961802 LBEJHOBRTGOGDF-UHFFFAOYSA-N 402.535 5.022 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CN2 257359021 XYNPYHXGMWJBLV-IESQFPPYSA-N 415.662 5.367 0 50 HKAA C[C@@H]1C[C@H](c2nc(-c3cnn(Cc4ccccc4)c3)nn2C2CSC2)CC(C)(C)C1 1875347371 MQDVHOHGPCWJSS-MJGOQNOKSA-N 421.614 5.408 0 50 HKAA CCOc1ccc(C(=O)Nc2c(C(=O)c3cccc(OC)c3)oc3ccccc23)cc1 1052617 SBQFCTXJWSWPKA-UHFFFAOYSA-N 415.445 5.323 0 50 HKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCCCC2)cc1 1149833 HUURWOFXPVAULD-UHFFFAOYSA-N 403.482 5.083 0 50 HKAA aggregator Cc1ccc(C(=O)O[C@@H](C(=O)c2ccccc2)c2ccccc2)cc1Br 1840532 CUTPKIGDFJWLIY-OAQYLSRUSA-N 409.279 5.539 0 50 HKAA Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)cc1C 4673119 OSOMRYZCMGPQSN-DEDYPNTBSA-N 422.550 5.276 0 50 HKAA CCOC(=O)c1cc(C)sc1NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 6656043 WLCGZPFBJXTIOH-INIZCTEOSA-N 409.507 5.306 0 50 HKAA CC(C)(C)c1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)no1 6824861 ATCZVAGCGOLQFQ-UHFFFAOYSA-N 415.449 5.168 0 50 HKAA CSc1ccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccc(Cl)cc3C)C2)cc1 12199876 BJXDHKUBTGMPGF-INIZCTEOSA-N 402.947 5.497 0 50 HKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@@H]1C(=O)Nc1ccc(F)cc1)C(Cl)=C(Cl)Cl 12380281 SVGKUHPFSRTFKI-LEWSCRJBSA-N 420.695 5.164 0 50 HKAA COC(=O)c1c(NC(=S)N2c3ccccc3C[C@@H]2C)sc(C)c1-c1ccccc1 17093253 FVPXMYUWBNVRED-AWEZNQCLSA-N 422.575 5.658 0 50 HKAA C[P@@](=O)(Nc1ccc(Br)cc1)O[C@H](c1ccccc1)C(F)(F)F 22203565 WSDJCLHEZVLDAJ-FATZIPQQSA-N 408.154 6.004 0 50 HKAA Clc1nc(-c2ccc(-c3ccccc3)cc2)nc(-c2ccc(-c3ccccc3)cc2)n1 149128621 FVQBRDRAILXTMJ-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA C[C@H](CCOC(=O)C1CCC(C(=O)OCC[C@@H](C)CC(C)(C)C)CC1)CC(C)(C)C 263618897 WAZDXGJKJAFKFP-JTVPBKEVSA-N 424.666 6.804 0 50 HKAA in-vitro CCSc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2cccs2)cc1 823426682 POZSHYYEJVFRPE-UHFFFAOYSA-N 419.575 5.643 0 50 HKAA O=C(/C=C/c1ccc(O)cc1)Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1 1875290144 ZXPVZHKMHFWPHD-KGVSQERTSA-N 413.399 5.126 0 50 HKAA Cc1ccc(NC(=O)c2[nH]c(-c3ccc(C)cc3)nc2NC(=O)c2ccccc2)cc1 2050024901 HAVLDVSHDUCPTF-UHFFFAOYSA-N 410.477 5.198 0 50 HKAA Cc1cccn2c(NC(=O)c3ccc(Br)cc3)c(-c3ccccc3)nc12 623598 UHBBLKGTEXKTCF-UHFFFAOYSA-N 406.283 5.325 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc(Br)c3)cc12 845777 KOGQAAXJCODDSA-UHFFFAOYSA-N 412.312 5.410 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2ccccc12 1113102 VRCLTPAVCGIKES-UHFFFAOYSA-N 404.285 5.093 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3c(=O)o2)c1)c1ccc(Cl)c(Cl)c1 1125228 LDMSEHWHCSPWCS-UHFFFAOYSA-N 411.244 5.414 0 50 HKAA Clc1ccc([C@@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 1129263 QUQFLWVPHSPLBU-GOTSBHOMSA-N 416.912 5.657 0 50 HKAA Cc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)c2ccc(Br)o2)cc1 1139839 ABOGBSWBGACBGA-OAHLLOKOSA-N 415.312 5.404 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2Cl)cc1C 1172320 GDUOKVXDVWVVNZ-UHFFFAOYSA-N 405.885 5.518 0 50 HKAA O=C(C1CCN(C[C@@H]2CC=CCC2)CC1)N(CCc1ccccc1)Cc1ccccc1 1179432 YQOMPOSDHNZJER-RUZDIDTESA-N 416.609 5.326 0 50 HKAA C[C@H](NC(=O)COc1ccc(Cl)cc1Br)c1ccc2ccccc2c1 2854910 PDLITOVZDBZJHO-ZDUSSCGKSA-N 418.718 5.512 0 50 HKAA CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(cc(N3CCCCC3)c3ccccc13)O2 3147066 YAWJWXXKKHOMQT-HHHXNRCGSA-N 411.549 6.049 0 50 HKAA in-vitro CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1 3460965 MPHMPSFHNMEMDJ-UHFFFAOYSA-N 400.522 5.209 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 4854189 JYEFPAIQNHCQBF-FXAWDEMLSA-N 401.318 6.297 0 50 HKAA CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1O)O2 5158921 ZTEYEFPSJPSRRA-NRFANRHFSA-N 424.493 5.233 0 50 HKAA biogenic Cc1c(C)n(C)c2ccc(C(=O)Nc3ccccc3Sc3ccc(Cl)cc3)cc12 5986563 PZGYILMKNZSVAF-UHFFFAOYSA-N 420.965 6.852 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8426598 MQEQQQJLFSWUCV-JTHBVZDNSA-N 419.322 6.000 0 50 HKAA O=C(c1cc(-c2ccccc2)no1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 12303821 SAFBQPLKABSSRM-VWLOTQADSA-N 420.472 5.006 0 50 HKAA Cc1ccccc1-c1cc2c(c(OC[C@H]3CCOC3)c1)OCCN(Cc1ccoc1)C2 14964475 MXPOINPTOZSLQV-NRFANRHFSA-N 419.521 5.065 0 50 HKAA O=C(c1cccs1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 14995070 SXEFWNMRMBFBAB-UHFFFAOYSA-N 409.526 6.051 0 50 HKAA COC(=O)c1c(NC(=S)N2C[C@@H](C)C[C@@H](C)C2)sc(C)c1-c1ccccc1 18043796 JGYIJZPXUWZBEX-OKILXGFUSA-N 402.585 5.185 0 50 HKAA CN(Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn12)C1CCCCC1 19147960 FVMQOEHRIWAUSQ-UHFFFAOYSA-N 416.997 5.159 0 50 HKAA COc1ccc2cc([C@H](C)NCc3c[nH]nc3-c3ccc(OC)c(F)c3)ccc2c1 19837255 JVTSAUUSHBSZRW-HNNXBMFYSA-N 405.473 5.237 0 50 HKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(CN2CCOCC2)cc1 19877328 RPCPZNSMAZRUDB-UHFFFAOYSA-N 422.912 5.217 0 50 HKAA C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O 110346350 BPKAHTKRCLCHEA-GNUXSJEZSA-N 416.646 5.561 0 50 HKAA CC(=O)O[C@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1(C)C 257347702 QWEPZKQWNVXKDO-XJLIEOAZSA-N 402.575 5.449 0 50 HKAA O=C1C[C@H](c2ccccc2Cl)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415598 RLIIMBCPXXFZIS-GOSISDBHSA-N 404.872 5.956 0 50 HKAA COc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 942464 JSOFTMKNIWJDKO-MKMNVTDBSA-N 423.896 5.588 0 50 HKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2 1179996 VGWJMUDZWTYZJV-UHFFFAOYSA-N 412.514 5.227 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2ccccc2Cl)sc2c1CC[C@H](CC)C2 2105135 YVOLLGWBRZDPIE-ZDUSSCGKSA-N 405.947 5.274 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccccc3OC)nc3ccccc23)cc1OC 5048875 XZDYKXLSPZYTKM-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA CC[C@H](C)N(C(=O)c1ccco1)c1ccc(N(C(=O)c2ccco2)[C@@H](C)CC)cc1 6168407 FAHVFHYBBQZGBD-ROUUACIJSA-N 408.498 5.763 0 50 HKAA C[C@H](Cc1ccc2oc3ccccc3c2c1)NC(=O)Nc1ccc(Cl)c(Cl)c1 6668194 JSPLGQRYWRAPRG-CYBMUJFWSA-N 413.304 6.646 0 50 HKAA Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12193062 XZXMARJWSOYIMJ-FYYLOGMGSA-N 419.322 6.000 0 50 HKAA Fc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12285349 QDYFYWQOVDBTGL-IFMALSPDSA-N 423.285 5.831 0 50 HKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3Cl)c2C)cc1 13331383 GZIFAWILZCUUAQ-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cccc(F)c4)CC3)ccc21 19624668 KZFMPFNYDIVNAB-UHFFFAOYSA-N 401.529 5.271 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)c1 25782352 SRURWPSNHLRWPG-NZQKXSOJSA-N 408.860 5.730 0 50 HKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC 263585456 IWMSOECNUBPYAP-LJQANCHMSA-N 412.489 5.181 0 50 HKAA biogenic 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 1857524388 WQLVFSAGQJTQCK-SPZGTFFFSA-N 414.630 5.714 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@H]1C[C@@H]1c1cccs1 1857799249 SSMDXRDQSJTXMU-IRXDYDNUSA-N 421.909 5.861 0 50 HKAA Cc1cccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1138886 VADNDUQDOHXBKV-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1cc(NC(=O)/C=C/c2ccc(C(C)C)cc2)ccc1NC(=O)c1ccco1 1167840 JKOMXAMQWGMMCU-MDWZMJQESA-N 404.466 5.316 0 50 HKAA O=C(COc1ccc2ccccc2c1)Nc1ccccc1-c1nc2ccccc2s1 2594653 LAWRXCLJFHRSCE-UHFFFAOYSA-N 410.498 6.134 0 50 HKAA O=S(=O)(Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(Cl)cc1 2818925 WLUFGLHAXBJBIN-UHFFFAOYSA-N 410.882 5.463 0 50 HKAA Fc1ccc(N2C[C@H](c3ccc(Cl)cc3Cl)C(c3cccs3)=N2)c(F)c1 4010719 YJQJPOBEKGBNPN-CQSZACIVSA-N 409.288 6.341 0 50 HKAA CC1(C)Cc2ccccc2C(CSc2nc3c(c(C(F)(F)F)n2)CCCC3)=N1 4452324 YKNJGKMVPZNLIX-UHFFFAOYSA-N 405.489 5.290 0 50 HKAA Cc1nn(C)c(C)c1CN(Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)C1CC1 11817722 LWRDBUKQXYVBDA-UHFFFAOYSA-N 411.553 5.259 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2occc2C)cc1 11874795 UPXZUVITJQNXCF-QHCPKHFHSA-N 400.478 5.256 0 50 HKAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)ccc1F 12718126 OAILDNZPTHODSG-NRFANRHFSA-N 406.423 5.606 0 50 HKAA Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2n1 20602187 PPSXRKGKRXYJMM-UHFFFAOYSA-N 417.218 5.012 0 50 HKAA CC(C)c1ccccc1NC(=O)c1cn(C)nc1C(=O)Nc1ccccc1C(C)C 20617219 YUYOQQFHPKNGMF-UHFFFAOYSA-N 404.514 5.172 0 50 HKAA CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@@H]3C[C@@H]2C3(C)C)c(OC)c1 100014764 CFMRIVODIXTERW-FKBYEOEOSA-N 414.630 6.630 0 50 HKAA in-vitro CCOc1cccc2cc([C@@H]3CC(c4ccco4)=NN3C(=O)C(C)C)c(Cl)nc12 170612697 NZJXIUZOPYECER-KRWDZBQOSA-N 411.889 5.214 0 50 HKAA COCc1cc(C)nc2sc(C(=O)Oc3ccc(Cl)cc3)c(-n3cccc3)c12 1079421 ACACHQVWMZDAOZ-UHFFFAOYSA-N 412.898 5.414 0 50 HKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2ccc(Cl)cc2Cl)NC(=S)N1 1143131 AYRSWNRVOXLIPP-SFHVURJKSA-N 420.365 5.042 0 50 HKAA Cc1c(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)oc2ccccc12 1178775 GNKVSJZSIJCRCG-UHFFFAOYSA-N 412.820 5.540 0 50 HKAA Cc1ccc(C2(c3ccc(C)cc3)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 2309135 TVHYLXYSXXTWQM-QFIPXVFZSA-N 409.451 6.267 0 50 HKAA CCc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)CC)C3)cs1 2807423 LMSPZTUTFHZIIT-CYBMUJFWSA-N 404.601 5.264 0 50 HKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)NCCc1ccccc1 4614660 MWTWSELPYLBQQI-UHFFFAOYSA-N 400.909 5.836 0 50 HKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CCCCC2)CCCCC3)c(C)o1 6527757 CPUFAEOMFLXAIA-UHFFFAOYSA-N 414.571 5.542 0 50 HKAA CC(C)(C)c1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc(C(C)(C)C)c1O 12381546 UJFGBDZKBTZXFZ-UHFFFAOYSA-N 403.610 6.548 0 50 HKAA Cc1cccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1C 13320550 KBBGQSVARMBMAW-UHFFFAOYSA-N 411.855 5.330 0 50 HKAA CC[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 13330563 SAMHZZLXHBVZDJ-AWEZNQCLSA-N 413.153 5.730 0 50 HKAA COc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)cc1OC 14995220 LYNDZWSFSIWDML-GOSISDBHSA-N 411.933 5.127 0 50 HKAA O=C(Nc1ccc(Cl)cc1F)N1CCN(Cc2c(Cl)cccc2Cl)CC1 20428950 AWLYHEQMSZETQA-UHFFFAOYSA-N 416.711 5.136 0 50 HKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20604717 XIJIAQVGIWSUKQ-UHFFFAOYSA-N 423.822 5.211 0 50 HKAA CC(C)(C)c1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)n[nH]3)C2)cc1 169759521 ZLQKKJLGZQGPOJ-FQEVSTJZSA-N 422.960 5.036 0 50 HKAA O=C(O)Cn1ccc2c(NC(=O)OCC3c4ccccc4-c4ccccc43)cccc21 722982168 ZPZOSFNGNHMUPY-UHFFFAOYSA-N 412.445 5.087 0 50 HKAA Cc1ccc(CNC(=O)COc2ccc3c(c2)CCCC3)c(Oc2ccccc2)c1 1875343035 NWSBPZQZVXACEY-UHFFFAOYSA-N 401.506 5.361 0 50 HKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1 689028 NCGPUTHOXFQQHV-UHFFFAOYSA-N 400.434 5.151 0 50 HKAA O=C(c1ccccc1Cl)N1N=C(c2ccccc2)C[C@@H]1c1nc2ccccc2[nH]1 755007 YZRULNHJCWQIBY-OAQYLSRUSA-N 400.869 5.208 0 50 HKAA O=C(Nc1cccc(Cn2cccn2)c1)c1cc(-c2ccccc2)nc2ccccc12 1074048 URLGMICKPAFOAD-UHFFFAOYSA-N 404.473 5.399 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Br)c1 1148298 QJAQDNDCNLTHCP-UHFFFAOYSA-N 417.130 5.897 0 50 HKAA CC1(C)CC(NC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1 2181763 QPJVDTYWQWSAKT-UHFFFAOYSA-N 416.650 5.345 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 2267096 OEEQQHCEKJFCMD-FQRUVTKNSA-N 422.528 6.197 0 50 HKAA CCSc1nnc(NC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)s1 2737778 ZVQBVLPXFHAMBI-UHFFFAOYSA-N 420.563 5.734 0 50 HKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)Nc1nnc(-c2cccs2)s1 2794876 UAGSRONGAWVUII-LLVKDONJSA-N 414.339 5.370 0 50 HKAA CC(C)c1ccc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 2816381 DZKDDIWWTCJNPC-UHFFFAOYSA-N 401.616 6.981 0 50 HKAA O=C(O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl 3883495 BIGGWCFMLOZZEV-MOPGFXCFSA-N 404.293 5.301 0 50 HKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2cccc3ccccc23)CC1 4603008 KLEAAGHZYJXDRA-UHFFFAOYSA-N 414.593 5.881 0 50 HKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CC2)CC[C@@H](C(C)(C)C)C3)c(C)o1 6527758 YWPOUIMMJDAUTH-CQSZACIVSA-N 414.571 5.253 0 50 HKAA COc1cc(NC(=O)c2ccc(C)c(Cl)c2)ccc1-c1cc2ccccc2oc1=O 10128903 GTLZRSFFEHNKFQ-UHFFFAOYSA-N 419.864 5.683 0 50 HKAA Cc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 28064513 UJQJZJGNMVAMBH-NRFANRHFSA-N 401.560 6.536 0 50 HKAA CCCCCn1c(=O)c(C(=O)Nc2nc3ccc(C)cc3s2)c(O)c2ccccc21 100658438 LVRVBOLUAGPSDH-UHFFFAOYSA-N 421.522 5.068 0 50 HKAA C[C@H](NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccccc1)N2)c1ccccc1 169683086 BVWWUJHOFCBHGD-UCLAIMLFSA-N 414.431 5.034 0 50 HKAA C[C@H](Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Cl)c1nc(C(C)(C)C)cs1 170622198 JPDTXJWEIYIHSO-NSHDSACASA-N 423.369 5.466 0 50 HKAA O=C(N[C@@H]1CCCCC[C@H]1c1ccccc1C(F)(F)F)c1ncoc1[C@H]1CCCO1 252513178 XVZMJIFRTXELJK-CGTJXYLNSA-N 422.447 5.391 0 50 HKAA O=C(N[C@H](c1ccc(F)cc1)[C@H]1CCCO1)N1CCC[C@H]1c1ccccc1Cl 252678629 GOACAJGQFVZKIH-PWRODBHTSA-N 402.897 5.246 0 50 HKAA CC(C)n1cc(CCCC(=O)N(C)C[C@@H]2CCCN3CCCC[C@H]23)c2ccccc21 253410165 MXCDFKBAUBOGKK-LADGPHEKSA-N 409.618 5.268 0 50 HKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 254387882 YIGWOKYLCVPSEG-IWPMOVRLSA-N 404.679 6.439 0 50 HKAA CC(C)CNC(=O)c1cc(Cl)ccc1NCc1ccc(Cc2ccccc2)cc1 1875357807 XQOPAVJRVJXEBZ-UHFFFAOYSA-N 406.957 5.929 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccccc1Br 993836 KWOVMPGYEXOTTB-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA COc1ccc2c(c1)-c1c(sn(-c3cccc4ccccc34)c1=S)C(C)(C)N2 1805527 XXWBXXAKDNAUOP-UHFFFAOYSA-N 404.560 6.758 0 50 HKAA Cc1cc(C)n(-c2cc(-c3ccccc3)nc(-c3ccc(Br)cc3)n2)n1 2496887 HXQNWDQGOAPWBE-UHFFFAOYSA-N 405.299 5.376 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)C(C)(C)C 2825715 PJMRRPXNNNUIGF-UHFFFAOYSA-N 401.919 5.316 0 50 HKAA CCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 2906392 QJSORIWNNAYVMP-MRXNPFEDSA-N 405.310 5.461 0 50 HKAA Cc1ccc(-c2nc(-c3ccc(C(=O)c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 2921533 WPUZHDVKGKWGEO-UHFFFAOYSA-N 414.508 6.950 0 50 HKAA Cc1c(NC(=O)c2ccc(-c3ccccc3)cc2)cccc1-c1nc2ccccc2s1 2978691 CZLLSYVITAJRRF-UHFFFAOYSA-N 420.537 7.191 0 50 HKAA O=C(COc1ccccc1)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 2979107 KSSBDDOIQFYJRV-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA O=C(Nc1scc(-c2cccs2)c1C(=O)O)c1ccc(Br)cc1 4827357 UVERFQPBDQUMMX-UHFFFAOYSA-N 408.298 5.190 0 50 HKAA CC(C)(C)c1ccc(COc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)cc1 6169458 LPOLQXXVOAVOEO-UHFFFAOYSA-N 400.474 6.042 0 50 HKAA biogenic O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@H](c2ccccc2Cl)N1 6399218 NGMTXCPUZQEWIT-NRFANRHFSA-N 400.869 5.261 0 50 HKAA Cc1ccc(C(=O)N(Cc2cccc(OCc3ccsc3)c2)C[C@H]2CCCO2)cc1 12281824 QCJMGDJLMCKYNC-XMMPIXPASA-N 421.562 5.457 0 50 HKAA CC(C)=CCC[C@H](C)CN1CCC(n2nccc2NC(=O)c2cccc(F)c2)CC1 12316025 VZJKGHNSDRLOOT-IBGZPJMESA-N 412.553 5.294 0 50 HKAA C[C@@H](c1nccs1)N(C)C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1 12387222 UDICHBRHDWDFHH-INIZCTEOSA-N 418.522 5.012 0 50 HKAA Clc1ccc(Sc2c(-c3ccc(Br)cc3)nc3ccccn23)cc1 12533312 LPFGZCHPJVDIFE-UHFFFAOYSA-N 415.743 6.568 0 50 HKAA O=C(Nc1ccc(Cl)cn1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641573 HHRLCEWEAMPKKC-UHFFFAOYSA-N 416.824 5.451 0 50 HKAA Cc1ccc2nc(N[C@H](NC(=O)c3ccccc3)C(Cl)(Cl)Cl)sc2c1 19833120 GTIHAXJRLSYSPF-HNNXBMFYSA-N 414.745 5.143 0 50 HKAA CCCCCCOC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1Cl 25691727 DMRXGPJLFKCOJL-UHFFFAOYSA-N 409.313 6.375 0 50 HKAA c1ccc(-n2c3ccccc3c3ccc(-c4ccc5[nH]c6ccccc6c5c4)cc32)cc1 113431293 GNJRHORDMKIWCB-UHFFFAOYSA-N 408.504 8.085 0 50 HKAA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cc1 245267762 MDGYGSZQYJUTBN-JMTHYUOCSA-N 408.582 5.373 0 50 HKAA O=C(OCc1coc(-c2ccccc2C(F)(F)F)n1)C12CCCCC1CCCC2 1875343703 RPLUCOVYTKHELV-UHFFFAOYSA-N 407.432 6.154 0 50 HKAA Cc1cc(S(=O)(=O)Nc2cc(Cl)ccc2C)c(C(C)C)cc1Br 2325879248 NYSUJOLOMNTJHQ-UHFFFAOYSA-N 416.768 5.644 0 50 HKAA CCN(CC)C(=O)[C@@H]1CCCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1 755524 JWUIMICFERHLDV-LJQANCHMSA-N 402.623 5.068 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)sc2c1 1184195 MNAXNAVPIRAEAH-UHFFFAOYSA-N 409.561 5.460 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3c(C)cccc3CC)c3ccccc3n2)cc1 2081258 NWMVAMPKYRCEPM-UHFFFAOYSA-N 410.517 6.424 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C/c1ccc(OC(=O)c2ccccc2F)c(Cl)c1 2824094 WPMHHFBWSKGIAY-CPNJWEJPSA-N 421.811 5.043 0 50 HKAA Cc1sc(N(C(=O)C2CCCCC2)c2ccccc2Cl)nc1-c1ccccc1 2838777 QRQJDKCGJRNIDD-UHFFFAOYSA-N 410.970 7.017 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1 2977585 JIGGFOWVVLRQGJ-OAHLLOKOSA-N 416.304 5.978 0 50 HKAA Cc1ccc(Cn2c(C(=O)O)c(CNCc3cccc(Cl)c3)c3ccccc32)cc1 6899687 CEDIIBNFHPYFMY-UHFFFAOYSA-N 418.924 5.639 0 50 HKAA O=C(c1ccccc1-c1ccccc1F)N1CCC[C@](CO)(Cc2ccccc2F)C1 12090839 SGJUMYFUOACPHD-SANMLTNESA-N 421.487 5.089 0 50 HKAA O=C(Nc1ccc2ccccc2c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1 15746751 BPIVKFDVWCCJHI-RONKKBLUSA-N 418.496 5.806 0 50 HKAA Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Br)o1 17091315 XALRCJDCDGGRJR-UHFFFAOYSA-N 418.238 5.149 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4cccs4)nc32)cc1 20604353 CAJJAMJLXQWWMM-UHFFFAOYSA-N 415.440 6.054 0 50 HKAA Nc1nc(-c2ccc(-c3ccccc3)cc2)cc(-c2cccc(Br)c2)n1 71978189 UKLKNLJODMEVKI-UHFFFAOYSA-N 402.295 5.822 0 50 HKAA COc1ccc(-c2nc3n(n2)[C@@](C)(c2ccc(Cl)cc2)Nc2ccccc2-3)cc1 253430575 FJQUYCAFXXQQMR-QHCPKHFHSA-N 402.885 5.421 0 50 HKAA CC[C@@H](/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 253609203 HCXVJBMSMIARIN-FECARHLDSA-N 412.702 7.801 0 50 HKAA FC(F)(F)c1cccc(Nc2nc(-c3ncc(C(F)(F)F)cc3Cl)cs2)c1 263640125 YKPPDMSNFQPHAX-UHFFFAOYSA-N 423.769 6.640 0 50 HKAA COc1ccc(Oc2ccc(-c3nc(-c4ccc(OC)c(OC)c4)cs3)cc2)cc1 1775976175 PCARMIADDTVBDN-UHFFFAOYSA-N 419.502 6.295 0 50 HKAA CC(C)N(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)nn1 1857798291 UFQVIUWQLQYATQ-UHFFFAOYSA-N 411.733 5.223 0 50 HKAA Cc1ccc2cc(S(=O)(=O)N3CCCC[C@H]3c3cc4ccccc4[nH]3)ccc2c1 1875317604 FHPYBEOTPMQMJB-DEOSSOPVSA-N 404.535 5.545 0 50 HKAA O=C(CSc1nnc2sc3ccccc3n12)Nc1ccc(-c2ccccc2)cc1 628163 NOYVABUXUXMMJM-UHFFFAOYSA-N 416.531 5.342 0 50 HKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1OC 724516 PDLBVHGZQUZTQY-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 728191 OPNAFJWRAFWCCC-UHFFFAOYSA-N 406.445 5.021 0 50 HKAA CC(=O)Nc1cccc(C(=O)O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)c1 1120941 VYNJHNLLWJWOJP-QFIPXVFZSA-N 407.853 5.079 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=O)c4cccc(Br)c4)cc3O)nc2c1 1185780 UNJPVOGTKHMISP-UHFFFAOYSA-N 423.266 5.524 0 50 HKAA C[C@H](NC(=O)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1)c1ccccc1 1776602 OXWWCLJHFTXRKD-DWACAAAGSA-N 405.541 6.480 0 50 HKAA COc1cc2c(cc1NC(=O)C(c1ccccc1)c1ccccc1)oc1ccccc12 4851298 SEAGAVNNRAMNTL-UHFFFAOYSA-N 407.469 6.365 0 50 HKAA CC1(C)CC(=O)c2sc(NC(=O)C3c4ccccc4Oc4ccccc43)nc2C1 4918398 AZCYNGJONIXVRC-UHFFFAOYSA-N 404.491 5.175 0 50 HKAA O=C1c2ccccc2C(=O)N1OC(c1ccccc1)(c1ccccc1)c1ccccc1 5772981 QJACGYUVHYUJHZ-UHFFFAOYSA-N 405.453 5.206 0 50 HKAA COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 13331621 QSVGDGSUHYOFFE-UHFFFAOYSA-N 419.312 5.508 0 50 HKAA O=C(Nc1ccc2c(c1)CCC2)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641497 VGSCCCUVWVGZTA-UHFFFAOYSA-N 421.456 5.891 0 50 HKAA O=C(C1CCCCC1)N(Cc1ccc(OCc2cccs2)cc1)C[C@@H]1CCCO1 14984159 BPBVHDZXUSJJLW-QFIPXVFZSA-N 413.583 5.415 0 50 HKAA COc1cccc([C@@H]2CCN(Cc3cccc(OC)c3OC)c3ccccc3S2)c1 15003741 YUZMFKVNGVMDKJ-QHCPKHFHSA-N 421.562 5.956 0 50 HKAA COc1cccc(-c2nc3c(OC)ccc(OC)c3cc2CNCc2cccs2)c1 15069181 UYSMONGMKDMOOA-UHFFFAOYSA-N 420.534 5.279 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccc(OC)c3)=NN12 25582006 MZRTTYBZJQYLAF-QUCCMNQESA-N 401.304 5.127 0 50 HKAA CN1[C@H]2C=C(N(CCc3ccccc3)C(=O)c3ccc(-c4ccccc4)cc3)C[C@H]1CC2 100537996 ZRNVQJAGAFWHLN-KAYWLYCHSA-N 422.572 5.789 0 50 HKAA Cc1oc(-c2cccs2)nc1C[S@@](=O)Cc1coc(-c2cccc(Cl)c2)n1 170602923 BMBPXYGDRMNHPH-MHZLTWQESA-N 418.927 5.469 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 242701902 WQLVFSAGQJTQCK-NFCTVHARSA-N 414.630 5.714 0 50 HKAA C[C@H](NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2)c1ccccc1 248253614 NHDBOUACFMYXBR-AUBPHDKDSA-N 422.572 6.474 0 50 HKAA CCCc1c(N[C@@H](C)c2ccc(OC)c(NC(C)=O)c2)cnn1-c1ccccc1C 252494331 NSGLZQQAEONFIE-KRWDZBQOSA-N 406.530 5.273 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12 334163623 YZDFGRSRZYCWSK-KKSFZXQISA-N 406.526 5.325 0 50 HKAA O=C(Nc1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O)c1ccccc1 856177 IFVIYJDOSBNXKD-UHFFFAOYSA-N 419.278 5.210 0 50 HKAA Cc1cccc(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3ccc(F)cc3)cc2)c1C 938036 HPPCRCUTVJXSOT-QGZVFWFLSA-N 406.457 5.101 0 50 HKAA O=C(c1ccccc1)[C@@H](Sc1nnc2sc3ccccc3n12)c1ccccc1 1107356 LLWGPOKMARSGTQ-FQEVSTJZSA-N 401.516 5.660 0 50 HKAA COc1ccccc1C(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1C 1167360 WCZWYKLFHWECOW-UHFFFAOYSA-N 400.478 6.188 0 50 HKAA O=C(CCC(=O)N(c1ccccc1)c1ccccc1)OCC(=O)c1ccc(Cl)cc1 2079043 COFJPQSFQFPJQZ-UHFFFAOYSA-N 421.880 5.211 0 50 HKAA Cc1cc(F)ccc1NC(=O)c1cc(-c2ccccn2)nc2c(C)c(Cl)ccc12 2867625 ZJYNJOXZJPCSMA-UHFFFAOYSA-N 405.860 5.958 0 50 HKAA CC(C)(C)c1cc(SC(=O)C(C(F)(F)F)C(F)(F)F)cc(C(C)(C)C)c1O 3620924 FSFCWSSQWSZJFK-UHFFFAOYSA-N 416.427 6.347 0 50 HKAA FC(F)(F)c1cc(-c2cccs2)nc(-n2nc(C(F)(F)F)cc2C2CC2)n1 4881470 BEAUARPEECMIKL-UHFFFAOYSA-N 404.339 5.306 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)cc1 9420895 LQKFJYGYAVXAJM-HXUWFJFHSA-N 421.978 6.881 0 50 HKAA COc1ccc(CN(C)Cc2nc(-c3ccc(Cl)cc3)oc2C)c2cccnc12 11878794 WIYVNANQHTWLCG-UHFFFAOYSA-N 407.901 5.492 0 50 HKAA C[C@@H](NC(=O)c1cc(COc2c(F)cccc2F)on1)c1cccc2ccccc12 12432250 NQFOYJVEFSQCLF-CQSZACIVSA-N 408.404 5.176 0 50 HKAA CCc1ccc(O[P@](C)(=O)Nc2ccc(I)cc2)cc1 100323383 RSVKGZVVKSLXBQ-FQEVSTJZSA-N 401.184 5.167 0 50 HKAA O=C(Nc1cccc2c(NC(=O)C3[C@@H]4CCCC[C@@H]34)cccc12)C1[C@@H]2CCCC[C@@H]12 147689913 HUUNVNZQBWVCGT-UAFMIMERSA-N 402.538 5.589 0 50 HKAA C[C@@H]1[C@H](c2cccc3ccccc23)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 252428033 ONLWOWZCJPRUQU-KBEBOQJUSA-N 401.506 5.541 0 50 HKAA 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 256547566 CZDKQKOAHAICSF-LVTMWQGWSA-N 402.663 6.360 0 50 HKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1O 409415591 RAZNMKBLCJECDF-GOSISDBHSA-N 416.452 5.017 0 50 HKAA O=C(O)Cc1c(-c2ccccc2)oc2c(O)c3oc(=O)cc(-c4ccccc4)c3cc12 1857526550 LQANXJFBIMZWQS-UHFFFAOYSA-N 412.397 5.206 0 50 HKAA Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@@H]4C[C@@H]4c4cccs4)cc3)n2)s1 1857798710 ZXORRTZOGYLNOB-JKSUJKDBSA-N 407.520 5.577 0 50 HKAA COc1ccc2c(c1)N(C(=O)N[C@@H](c1c(F)cccc1F)C(F)(F)F)CCCC2 2325829693 PXGMCWAEPUQXHU-SFHVURJKSA-N 414.374 5.129 0 50 HKAA COc1ccc(-c2ccc(-c3ccc(CN4CCC[C@H](OC)C4)o3)c(F)c2)cc1F 2356149816 BQUGQLBICMKRTQ-SFHVURJKSA-N 413.464 5.511 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1ccccc1Cl)N(c1ccc(C)cc1)C(=O)C2 630668 ACCOSPAJIRPKGH-DEOSSOPVSA-N 407.897 5.344 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cccc(OC(C)=O)c1 708650 STXZCXJLHUYINN-UHFFFAOYSA-N 423.490 5.078 0 50 HKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1C(F)(F)F 1125353 DBPAPKWVSUIPMO-UHFFFAOYSA-N 424.216 5.639 0 50 HKAA COc1ccc(-c2cc3cc(OC)c(OC)cc3c(-c3ccccc3Cl)n2)cc1 1190468 ISFRBZPKSDMPSB-UHFFFAOYSA-N 405.881 6.248 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C)C3)c1 1212372 VGOCDVQAZXYWGQ-OAHLLOKOSA-N 422.525 5.825 0 50 HKAA CCOC(=O)c1cccc(Nc2nc(-c3ccccc3Cl)nc3ccccc23)c1 1770455 WNMLXGHKHPIUMY-UHFFFAOYSA-N 403.869 5.871 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3n2)cc1 2082067 HXHFSHYTHIYQRF-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2321665 POZSFSBCZKXTAN-ZDUSSCGKSA-N 407.326 6.031 0 50 HKAA COC(=O)c1sc2cc(NC(=S)N3c4ccccc4C[C@H]3C)ccc2c1Cl 2857630 YQOFCIOLAPSPJX-LLVKDONJSA-N 416.955 5.489 0 50 HKAA CC(=O)c1sc(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(C(C)C)cc2)nc1C 4380760 OPYOXYCOFVDWNH-QFIPXVFZSA-N 421.541 6.272 0 50 HKAA CC1=CC[C@@H](C[C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)C1(C)C 4575377 LMMQJRQJHFZWPB-RPLLCQBOSA-N 409.573 7.129 0 50 HKAA CCc1ccc([C@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2cccc(F)c2)cc1 4753561 BFUOJVOIQUHAKH-VWLOTQADSA-N 403.541 7.112 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 5235427 JOGJKGYXJNOUMK-SFHVURJKSA-N 417.734 5.916 0 50 HKAA Cc1ccc(OCCSc2nc3ccc(NC(=O)c4ccco4)cc3s2)cc1 8830948 ACWREBPQADGTKE-UHFFFAOYSA-N 410.520 5.621 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN(Cc2ccccn2)C1 11667942 FRFNRJJNYRAPGE-OAQYLSRUSA-N 410.521 5.081 0 50 HKAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@H](NCc2cccc(-n3cccn3)c2)C1 11878430 UDWZKYUKWPDQEG-HSZRJFAPSA-N 415.516 5.000 0 50 HKAA CCOC(=O)C1(CCc2ccccc2)CCN(C(=O)Nc2ccccc2CC)CC1 14975763 WWAKIAHOYOGKFM-UHFFFAOYSA-N 408.542 5.059 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)nc1)[C@@H]1CCCCN1CCCC(F)(F)F 15075286 YGFTXZRVWXHIJI-SFHVURJKSA-N 407.436 5.009 0 50 HKAA CN(Cc1nc2cc(Cl)ccc2[nH]1)C(=O)c1ccc2nc(C3CCCCC3)oc2c1 76941130 ULXGHZHMDSCTOI-UHFFFAOYSA-N 422.916 5.677 0 50 HKAA O=C(NOCCOc1ccccc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2325866241 FGKSHFWQTRUIKB-UHFFFAOYSA-N 418.880 5.296 0 50 HKAA CC[C@]1(C)C[C@@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1 892454 XCOBOYRGTGMSAO-FTJBHMTQSA-N 409.570 5.351 0 50 HKAA biogenic Cc1ccc(C)c(NC(=O)Cn2c(SCc3ccccc3)nc3ccccc32)c1 1153903 JKUOFUREORWLQD-UHFFFAOYSA-N 401.535 5.584 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1 1200304 DVWGJBSRZKTBJK-UHFFFAOYSA-N 410.473 5.639 0 50 HKAA CCCc1ccc(OCc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)o2)cc1 2807913 PVGMROCPGCHGIR-UHFFFAOYSA-N 418.522 5.747 0 50 HKAA Cn1c(Cc2cccc3ccccc23)nnc1SCc1c(Cl)cccc1Cl 2835210 LJGRYXFNFSUKSN-UHFFFAOYSA-N 414.361 6.158 0 50 HKAA COc1ccc(CNC(=O)c2cc(-c3ccncc3)nc3c(C)c(Cl)ccc23)cc1 2867528 WQNUJPVXGLACSE-UHFFFAOYSA-N 417.896 5.197 0 50 HKAA Cc1ccc(CNC(=O)c2ccc(CSCc3c(F)cccc3Cl)o2)cc1 3032603 CVSCPORBSYIUAH-UHFFFAOYSA-N 403.906 5.744 0 50 HKAA CC(C)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 4309659 KNTQJDOEFMYBNM-PKOBYXMFSA-N 405.723 5.628 0 50 HKAA S=C(NC1CCCCC1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4948864 DNOZMWSYLASBDR-UHFFFAOYSA-N 400.591 5.775 0 50 HKAA biogenic COc1cc(CNCc2cc3cc(C)ccc3nc2-c2ccc(F)cc2)cc(OC)c1 11786942 FPTDMDOYGAGILO-UHFFFAOYSA-N 416.496 5.656 0 50 HKAA COc1ccc([C@]23Oc4ccccc4[C@@H](c4cccs4)[C@@H]2C3(Cl)Cl)cc1 100326283 BAXCSTVFRWBGTD-UFYCRDLUSA-N 403.330 5.980 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118914010 XGZQDBRFMPJPBO-GLUAJHGWSA-N 410.598 6.032 0 50 HKAA biogenic CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=O 169380637 MBTSWMUYEUMHPK-UHFFFAOYSA-N 404.598 7.122 0 50 HKAA CC1(C)CCC(c2csc(NC(=O)N[C@H](c3nccs3)C(F)(F)F)n2)CC1 1875337133 NTOZLVFSETVDIF-GFCCVEGCSA-N 418.510 5.709 0 50 HKAA CCCn1c2ccccc2n2c(C(=O)c3ccc(Br)s3)c(C)nc12 821036 CNXZSYSWBOJNGP-UHFFFAOYSA-N 402.317 5.062 0 50 HKAA CCOc1ccc2nc(C)cc(Nc3ccc(I)cc3)c2c1 949042 PJPWAIVSARHDEW-UHFFFAOYSA-N 404.251 5.290 0 50 HKAA CCOc1ccc2nc(NC(=O)c3cc(Br)ccc3Cl)sc2c1 989682 DXUIZSVNXXVEIS-UHFFFAOYSA-N 411.708 5.363 0 50 HKAA Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1NC(=O)c1ccco1 1207133 NFEGIYFVUFRLOR-UHFFFAOYSA-N 420.852 6.006 0 50 HKAA Cc1ccc(C)c(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 2261186 YCYZMRCMPJUIQJ-UHFFFAOYSA-N 406.938 5.948 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)(F)F)c12 2733781 ZVFOGDKXSHZJQT-UHFFFAOYSA-N 422.237 6.722 0 50 HKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc2c1Br 2786529 KCXCKVLDTDGKCW-UHFFFAOYSA-N 422.151 5.087 0 50 HKAA O=C(Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1)c1ccc(Cl)cc1Cl 2797626 VUWKLAWHNJHYTP-UHFFFAOYSA-N 416.095 5.192 0 50 HKAA O=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1Cc1ccccc1 2843870 FRNAWJWCVGJXKY-HMAPJEAMSA-N 419.477 5.641 0 50 HKAA Cc1cc(Br)c(OCCCCOc2cccc3cccnc23)cc1C 2987016 VJULBSNRJJRAMO-UHFFFAOYSA-N 400.316 5.852 0 50 HKAA C[C@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 4046268 IBRITAIXYVAHTQ-AOMKIAJQSA-N 412.942 5.481 0 50 HKAA Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 4215541 GZIFEOYASATJEH-VHFRWLAGSA-N 402.663 8.223 0 50 HKAA endogenous,in-man CCOc1cc2c(cc1OCC)[C@H](c1ccccc1OCc1ccccc1)CC(=O)N2 7342052 HRQXRZNEENTOII-FQEVSTJZSA-N 417.505 5.537 0 50 HKAA O=C(C1CCCCC1)N(Cc1ccncc1)Cc1ccc(OC[C@@H]2CC=CCC2)cc1 11882111 IHOICJHWFSCSSA-XMMPIXPASA-N 418.581 5.926 0 50 HKAA CSc1ccccc1C(=O)N[C@@H]1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1 12298711 OUROMCPKPPHOQL-LJQANCHMSA-N 409.530 5.177 0 50 HKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cc(C(C)C)[nH]n1 12299038 GWYKBZUMBXIKER-VWLOTQADSA-N 400.526 5.171 0 50 HKAA CCC[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(OC)c(OC)c3)=NN12 25559233 BRGNUEDQCNLUQT-YLJYHZDGSA-N 421.324 5.680 0 50 HKAA CCn1nc(C)c(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C 38316072 DRNZIQCLIKZYPJ-NRKQVLNHSA-N 422.613 5.406 0 50 HKAA biogenic CCCC[Sn](CCCC)(CCCC)c1cccc2ccncc12 169822346 CEEAHZPAQRRALJ-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA O=C(Nc1ccc(F)cc1)Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)n[nH]1 170614862 VICKDILRMZELOY-UHFFFAOYSA-N 407.836 5.575 0 50 HKAA C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccsc2)cc1 229642389 NNSPWPRQXZWFBM-XMDBHEJHSA-N 424.953 5.515 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@@H](C)N(C)N=O)CC[C@H]32)C1 257347662 OSEUSDPKNGVSLT-WRSKVCGASA-N 404.595 5.579 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)O[C@]12CC[C@@H](C)CN2 257359024 XYNPYHXGMWJBLV-PQIRRSHJSA-N 415.662 5.367 0 50 HKAA Fc1ccc(N(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1 953064462 LQSPHAXAQUUQDE-UHFFFAOYSA-N 421.107 6.821 0 50 HKAA in-vitro CC1(C)Cc2occc2CN(C(=O)c2cc(Cl)cc(Br)c2F)C1 1875346501 FXZSISHHGIIYEA-UHFFFAOYSA-N 400.675 5.059 0 50 HKAA FC(F)(F)c1ccc(C[C@@H]2C[C@@H]2Nc2ccnc3cc(Br)cnc23)cc1 2325862137 KFMBBSNGZVUNQO-WBMJQRKESA-N 422.248 5.454 0 50 HKAA O=C(NC[C@H](c1ccccc1)n1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1 600806 FHHNSSGZEIVGMS-HSZRJFAPSA-N 401.897 5.223 0 50 HKAA Cc1cc(Br)ccc1NC(=O)CSc1ccc(Br)cc1 632774 SINNZHLGDOKFRV-UHFFFAOYSA-N 415.150 5.251 0 50 HKAA O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1cc2ccccc2o1 1052572 PCGRIEWOCJGXKC-UHFFFAOYSA-N 403.290 6.039 0 50 HKAA O=C1c2ccc(Oc3ccc(Br)cc3)cc2C(=O)N1c1ccc(F)cc1 1117796 KKQHWQITYAFUTM-UHFFFAOYSA-N 412.214 5.181 0 50 HKAA CCc1ccccc1NC(=O)CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 1124181 CHIMTQVVYIMRAU-UHFFFAOYSA-N 415.518 5.087 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 1158640 HNNMJFFOOWZIFR-UHFFFAOYSA-N 406.663 5.623 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 1207343 YYAGHKMQGMGXMG-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA CCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1 1779981 INEDHJHMXRASQJ-UHFFFAOYSA-N 403.906 5.403 0 50 HKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(C(C)C)cc3)c1=S)C(C)(C)N2 2254791 WJKKIIDREAYVDX-UHFFFAOYSA-N 410.608 7.118 0 50 HKAA COc1ccc([C@@H](CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1 2468923 TWTRFZJCSFQJML-OAQYLSRUSA-N 410.311 5.884 0 50 HKAA in-vitro NC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCCC2 2746589 VOBDBIUXXNHYEY-FQEVSTJZSA-N 422.575 5.198 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 2853499 XCRGKFOGTIIMLJ-LJQANCHMSA-N 416.521 5.399 0 50 HKAA Clc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(-c3ccc(Cl)cc3)c2)cc1 3014113 GFYANJFRHUMVKO-UHFFFAOYSA-N 410.731 8.043 0 50 HKAA CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21 3921266 UMTQICYFVVKJFV-UHFFFAOYSA-N 417.623 6.808 0 50 HKAA C[C@@H](CCC(=O)Nc1cccc2ccccc12)CC(=O)Nc1cccc2ccccc12 4677017 CGXKSYIYQPSNLR-IBGZPJMESA-N 410.517 6.377 0 50 HKAA C[C@H]1CCC[C@@H](C)N1C[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 5424600 NYSJESQNLHOFRH-RVKKMQEKSA-N 405.369 5.725 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1OC 19913175 YCKRABWSUMEZIF-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA Cc1ccccc1CN1CC[C@@H](N(C)Cc2nc(-c3ccccc3)cs2)CCC1=O 20599183 USSIGTSWJPEVMK-QFIPXVFZSA-N 419.594 5.132 0 50 HKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@H](C)c2nc3ccccc3[nH]2)cc1 53523955 CDCMQHLUBOSQIL-GOSISDBHSA-N 422.532 5.946 0 50 HKAA O=C(Nc1ccc(F)cc1F)N1CCSC[C@H]1c1cccc(C(F)(F)F)c1 472151041 FOHJJXNMSHNBNL-INIZCTEOSA-N 402.388 5.306 0 50 HKAA CN(C)CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2cccc(Cl)c2)cc1 888095690 BRNCPNIDTGXIKB-HSZRJFAPSA-N 421.928 5.052 0 50 HKAA CCOC(=O)c1oc2ccc(Br)cc2c1CSc1ccncc1F 1875308471 HNCFNHGRQHHJMH-UHFFFAOYSA-N 410.264 5.198 0 50 HKAA Clc1ccc(-c2csc3ncnc(Sc4nnc(C5CC5)s4)c23)cc1 2325739299 OAWRWZZYOCWVMT-UHFFFAOYSA-N 402.957 5.892 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4CCCCCC4)cc3n2)s1 654163 BUJIPHJUYNHEGH-UHFFFAOYSA-N 422.476 5.055 0 50 HKAA Cc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(C)cc3)C2)cc1 1077170 YZONQLMKBTUVAP-LJQANCHMSA-N 423.310 5.650 0 50 HKAA S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCC1 1189345 AYOTWHRUNUVPQL-UHFFFAOYSA-N 410.546 5.756 0 50 HKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)NCCCOC(C)C)c2c1 2749577 VBGDPSMXTGDBOB-UHFFFAOYSA-N 404.554 5.879 0 50 HKAA Cc1cc(C)cc(NC(=O)COc2ccc3c4c(c(=O)oc3c2C)CCCCC4)c1 2859022 YNXNSUIENPPHAL-UHFFFAOYSA-N 405.494 5.005 0 50 HKAA CCOc1cc(CNCc2ccccc2)cc(Cl)c1OCc1ccccc1Cl 2863727 WEBMSXRKAAPFGL-UHFFFAOYSA-N 416.348 6.261 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccccc4OC)ccc3o2)cc1Cl 2981861 XTJIULUFVIUBKS-UHFFFAOYSA-N 408.841 5.418 0 50 HKAA COc1ccc(/C=C/C2=NN(c3ccccc3Cl)[C@@H](c3ccc(OC)cc3)C2)cc1 4256992 IDXOJWNLZANCID-VISBSAOHSA-N 418.924 6.378 0 50 HKAA C1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1 4521878 MXYLLYBWXIUMIT-PFBJBMPXSA-N 416.517 5.287 0 50 HKAA in-vitro CCc1ccc(CN2CCC[C@H](C(=O)Nc3ccccc3-c3ccc(OC)cc3)C2)o1 11661588 JLSFGMMYORWMNL-FQEVSTJZSA-N 418.537 5.368 0 50 HKAA O=C(c1ccc2oc(CCc3ccccc3)nc2c1)N1CCCC[C@@H]1c1cccnc1 12319531 IXAZZIYGNFZVJV-HSZRJFAPSA-N 411.505 5.375 0 50 HKAA O=C(Nc1ccnn1C1CCN(CC2CCCCC2)CC1)c1ccccc1Cl 12476798 IYMPZNNFGYWRMA-UHFFFAOYSA-N 400.954 5.006 0 50 HKAA COc1ccc2cc(C(=O)[C@@H]3CCCN(Cc4cccc(C(C)=O)c4)C3)ccc2c1 12714497 QEIJMOQLVGAFRD-XMMPIXPASA-N 401.506 5.146 0 50 HKAA O=c1[nH]c2ccccc2cc1CN1CC[C@@H](c2cccc(F)c2)Sc2ccccc21 15000529 NEKIQSJIQWZCIX-QHCPKHFHSA-N 416.521 5.911 0 50 HKAA O=Cc1cn(-c2ccccc2)nc1-c1ccc(Oc2ccc(Br)cc2)cc1 44672185 OBICRWRUVGGPIL-UHFFFAOYSA-N 419.278 5.907 0 50 HKAA C[C@H]1[C@@H]2[C@@H]3OC[C@]1(COC(=O)NC1CCCCC1)[C@H](C)C[C@]2(C)Oc1ccccc13 100562525 HTEHTVFZNJDZHV-AZJOPJBKSA-N 413.558 5.246 0 50 HKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257350355 WLHQSAYHIOPMMJ-HKFFUOJPSA-N 401.679 6.326 0 50 HKAA O=C(N[C@H](SCc1ccccc1)C(=O)c1ccccc1)c1cccc2ccccc12 2050024927 IPTNTHSPGWHHOP-AREMUKBSSA-N 411.526 5.712 0 50 HKAA Cc1cccc2c1CCN(c1nc3ccccc3c(=NCc3ccc(Cl)cc3)[nH]1)C2 2325866132 BAWYDOAHLXSNGI-UHFFFAOYSA-N 414.940 5.188 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4)c3)nc2c1 1184294 NTNAWTFFVITOIX-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA CCSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCC1)Cc1ccccc1-2 2062184 DCADAEWUMQBDRW-UHFFFAOYSA-N 402.563 5.688 0 50 HKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCCCC3)cs1 2111744 JMGFALMHRINRNF-UHFFFAOYSA-N 405.585 5.850 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 2311378 QIDBKIJTUTZFOP-VFNWGFHPSA-N 411.332 6.586 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2[nH]1)NC(c1ccccc1)c1ccccc1 4406945 YKQNSHACZHEXRI-UHFFFAOYSA-N 407.926 5.214 0 50 HKAA CC[C@H](OC(=O)c1cc(-c2ccccc2)nc2c(C)cccc12)C(=O)c1ccccc1 4520416 XIUHWFWEJLDJMK-DEOSSOPVSA-N 409.485 6.029 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2c(Cl)cccc2Cl)CC(=O)N1 6819832 NVELBNPHXCHEPE-OAHLLOKOSA-N 410.341 5.527 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(C)o3)CC2)c1 12597506 DOPKOMQLFWBENZ-UHFFFAOYSA-N 404.510 5.114 0 50 HKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25582321 LELGUUHIWYEYTA-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA CCOC(=O)c1sc(Nc2nccc(-c3ccc(-c4ccccc4)cc3)n2)nc1C 253495347 ADRYKYUJXLJGFO-UHFFFAOYSA-N 416.506 5.496 0 50 HKAA COC(=O)[C@@H](O)[C@](SCc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1 334162891 GDTOMHPRMAQPTJ-GGAORHGYSA-N 412.938 5.051 0 50 HKAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccccc1OCCCCN1CCCCC1)C2 1704339906 ZGSTUFSVRFDFLI-CLJLJLNGSA-N 414.634 5.113 0 50 HKAA CSCc1nc(NCc2ccc(O)c(C)c2)c2c(-c3ccccc3)csc2n1 1875334221 FNYBYGGPWDFHFC-UHFFFAOYSA-N 407.564 5.847 0 50 HKAA Cc1cc2n[nH]cc2cc1NC(=O)c1ccccc1Nc1ccc(OC(F)F)cc1 2325840223 UJUOTIDGSGCIEP-UHFFFAOYSA-N 408.408 5.469 0 50 HKAA Cc1cc(Br)c(Cl)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840538 FBGVBZWXVMNOHN-UHFFFAOYSA-N 412.780 6.772 0 50 HKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc3cccnc23)c(C(C)C)c1 755116 FTVVWDGOAFUJEM-UHFFFAOYSA-N 410.583 6.406 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccc(Br)cc2)cs1 977184 BXMVIUGNHPLPDW-UHFFFAOYSA-N 423.719 5.487 0 50 HKAA Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(C(C)C)cc2)ccc1C 1073287 HMZNEXRTBGKUJM-UHFFFAOYSA-N 422.550 5.480 0 50 HKAA Cc1cc(C)c(C(=O)CSc2nnc(-c3ccoc3C)n2-c2ccccc2)c(C)c1 1076251 CEIOENLUAAQQFD-UHFFFAOYSA-N 417.534 5.736 0 50 HKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 1108268 BNSNBLDWYDCOPR-UHFFFAOYSA-N 414.933 5.754 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)c1ccc(Cl)c(Cl)c1 1108954 HNYXXNIBHQWHSX-UHFFFAOYSA-N 400.221 5.556 0 50 HKAA CCc1cccc2c(C(=S)N3CCOCC3)cn(Cc3c(F)cccc3Cl)c12 1144127 HNQVQGBOSWISCU-UHFFFAOYSA-N 416.949 5.052 0 50 HKAA O=C(Nc1ccccc1Br)c1cc(-c2ccccc2)nc2ccccc12 1200246 XSMMOKJHPBHUFS-UHFFFAOYSA-N 403.279 5.917 0 50 HKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 1212333 JXEXECODPVCRSY-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc(F)c1 1413790 BZUCWWQZDXUQJG-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)CN1CCCCC1 1808744 WZRCQMGHRLAAPM-VWLOTQADSA-N 424.588 6.131 0 50 HKAA biogenic CCOC(=O)c1c(-c2cccs2)csc1NC(=O)[C@H](C)Oc1ccccc1 2841539 VFIVTFOLCQUHMQ-ZDUSSCGKSA-N 401.509 5.059 0 50 HKAA Cc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 4854013 OIEBJHBQHSYQEL-URXFXBBRSA-N 402.881 5.401 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)C(Cl)(Cl)Cl 5068454 CDHJGAIDPPYUPP-UHFFFAOYSA-N 404.080 5.765 0 50 HKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@@H](CNC(=O)CCCc1cccs1)O2 12134608 OWXFQKNZOFWMES-FQEVSTJZSA-N 419.546 5.060 0 50 HKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 12192566 DVLRIAZXCQAXAA-ILBGXUMGSA-N 418.924 6.289 0 50 HKAA Cc1ccc(C)c(NC(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)c1 14973000 MVUSMNMSAYEAOL-KRWDZBQOSA-N 404.432 5.449 0 50 HKAA Cc1ccc(N2C[C@H](c3nc4ccccc4n3C/C=C/c3ccccc3)CC2=O)c(C)c1 16361873 KXIWGYLMZRQZQL-OXHGWOFKSA-N 421.544 5.887 0 50 HKAA CCc1ccc(CNCc2cn(-c3cccc(C)c3)nc2-c2cccc(F)c2)nc1 20454103 PFNFTXAXKKWMGW-UHFFFAOYSA-N 400.501 5.234 0 50 HKAA Ic1c(OCc2ccccc2)cccc1OCc1ccccc1 168347358 RMKORBOOXCSCPX-UHFFFAOYSA-N 416.258 5.449 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(C=O)s1 198032577 PRZCOGNDYJLLBS-UHFFFAOYSA-N 402.192 5.012 0 50 HKAA COc1ccc(/C=C/C(=O)NCCC(c2ccccc2)c2ccccc2)cc1OC 668469 ZRMGYNPRVQCEJH-JQIJEIRASA-N 401.506 5.055 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NC(c1ccccc1)c1ccccc1 839158 BZEZHSIKOHLHFK-UHFFFAOYSA-N 402.881 5.823 0 50 HKAA NC(=O)c1c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2c1CCC2 1143219 NWUMZZYQLKTFEO-UHFFFAOYSA-N 421.305 5.155 0 50 HKAA Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc2-c2ccccc2)cc1 1144984 VBOWMXGXBGCSRK-OALUTQOASA-N 420.582 5.124 0 50 HKAA O=C(Nc1ccc(Br)cc1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1172810 FOOFDQJZVGZLMW-UHFFFAOYSA-N 411.082 6.268 0 50 HKAA ClC(Cl)=C(c1ccc(Br)cc1)c1ccc(Br)cc1 1596155 XYMOLSVHRUAQPB-UHFFFAOYSA-N 406.932 6.406 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Br)cc1 1737780 NSKMKBLHRXHNEZ-UHFFFAOYSA-N 409.308 5.978 0 50 HKAA COc1ccccc1[C@@H](CC(=O)Nc1ccccc1C)c1ccc(OC(C)C)cc1 2840854 QDXNAFKDYPUEPC-QHCPKHFHSA-N 403.522 5.952 0 50 HKAA CCCNC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 2851494 LGOYIXGNDZPUKQ-UHFFFAOYSA-N 404.535 5.371 0 50 HKAA CN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 4657234 MRPJEGYXVIKUCE-UHFFFAOYSA-N 422.550 5.062 0 50 HKAA O=C(c1ccccc1Br)N1N=C(c2ccccc2)C[C@H]1c1ccccc1F 9076361 VRMAPIMDRVKGOM-NRFANRHFSA-N 423.285 5.580 0 50 HKAA Cc1cccc(C(=O)N(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 11665461 JXBTUQIBRGBJNN-QHCPKHFHSA-N 405.586 5.077 0 50 HKAA Cc1cnc(-c2cccnc2)nc1[C@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 12158125 HCTUEUADVPYFTQ-QFIPXVFZSA-N 424.504 5.127 0 50 HKAA COc1cc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)ccc1F 12279186 NQNBVUCBCLVJLD-UHFFFAOYSA-N 414.531 5.185 0 50 HKAA Cc1cccc(C)c1NC(=O)N1CCC[C@@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 12760494 OTMFTFJQOVMXJG-QGZVFWFLSA-N 404.432 5.449 0 50 HKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@H]1O[C@H]2c1ccc(Br)cc1 15023627 ONNBSYIGYVFIKL-KLHJMIIUSA-N 403.316 5.612 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)cc2)cc1O 19300515 ZNWWGKGAADGEIM-RUZDIDTESA-N 402.469 5.169 0 50 HKAA Cc1cccc2cc(CN3CCC(Cn4ccnc4)CC3)c(-c3cccs3)nc12 72463646 GKCVHSTVAQKKAD-UHFFFAOYSA-N 402.567 5.380 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@@H](C)OC(C)=O)CC[C@H]32)C1 253611689 VDZDKQBSTYNFGG-AIIHZRCSSA-N 404.591 5.529 0 50 HKAA COc1ccc(-c2csc3ncnc(NC[C@@H](c4cccc(F)c4)N(C)C)c23)cc1 2325706813 PKJDXZLKBASRCH-FQEVSTJZSA-N 422.529 5.221 0 50 HKAA O=C(NCCC1=CCCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 798562 RZNTZHWESDGKQE-UHFFFAOYSA-N 416.565 5.213 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(C)=O)sc2c1CC[C@@H](C(C)(C)C)C2 921017 JWBWVNYXXMJECX-CQSZACIVSA-N 400.544 5.118 0 50 HKAA CC(C)c1ccccc1NC(=O)COc1ccc(C(=O)Nc2ccccc2Cl)cc1 958151 NOZBHIXZYPMMJS-UHFFFAOYSA-N 422.912 5.733 0 50 HKAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1cc(Br)ccc1Cl 1179564 FLLIVNCQODMLQY-UHFFFAOYSA-N 419.731 5.383 0 50 HKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CSc1ncccn1 1181735 QVWYSPWPOSSJES-DEOSSOPVSA-N 403.551 5.090 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3C)s2)cc1 1293476 WEHXYRGLDPXWEX-UHFFFAOYSA-N 418.906 5.122 0 50 HKAA O=C1S/C(=C\c2ccccc2OCc2ccccc2)C(=O)N1Cc1ccc(F)cc1 2162019 PHYDHMZPYPTYKV-HMAPJEAMSA-N 419.477 5.641 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cn2)sc2c1CCCCC2 2858405 OUNOACVWGQNPAT-UHFFFAOYSA-N 409.964 5.051 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(C(C)(C)C)cc4)cc3O)nc2c1 2936914 MTIXYMAFPJULON-UHFFFAOYSA-N 400.478 6.059 0 50 HKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1ccccc1Nc1cccc(C(F)(F)F)c1 3878068 AEBPYRSALMDWJN-UHFFFAOYSA-N 414.471 6.148 0 50 HKAA CCOC(=O)Nc1ccc(NC(=O)c2cccc3c2oc2ccccc23)cc1OC 4783970 XCVZNNYSPOPTBZ-UHFFFAOYSA-N 404.422 5.415 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccc(OC)c3)=NN21 6045628 MZRTTYBZJQYLAF-AZUAARDMSA-N 401.304 5.127 0 50 HKAA COC[C@@H](C)Oc1ccc(CN(C(=O)/C=C/c2cccc(F)c2)C2CCCC2)cc1 12155519 CMARUXVSWWXERJ-LBKOFNPBSA-N 411.517 5.224 0 50 HKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1 13330338 VXQRPBZUIQPBTB-UHFFFAOYSA-N 409.317 5.495 0 50 HKAA Clc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccn3-c3ccccn3)C2)cc1 20600494 FPQYGNSJVDUEFQ-IBGZPJMESA-N 417.944 5.295 0 50 HKAA 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@]12C 253498002 YMMFNKXZULYSOQ-RKKKAKDSSA-N 420.678 5.554 0 50 HKAA c1ccc2c(c1)C[C@H](c1nc(-c3cscn3)nn1-c1cccc3ccccc13)CO2 1875349122 NJEGKPANRDRPIJ-SFHVURJKSA-N 410.502 5.263 0 50 HKAA Fc1ccc(-c2csc3ncnc(Nc4ccc(N5CCOCC5)cc4)c23)cc1 959721 KKDYELWNHQNKNH-UHFFFAOYSA-N 406.486 5.078 0 50 HKAA COc1cc2cc(C(=O)NC3CCCCC3)cc(-c3ccc(C)cc3)c2cc1OC 1806126 DXBUULZGIFEUQW-UHFFFAOYSA-N 403.522 5.895 0 50 HKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCc3ccc(C(=O)O)cc3)ccc12 2118469 WMCRRCLOPCJDAM-UHFFFAOYSA-N 414.457 5.278 0 50 HKAA biogenic Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)Nc2ccc(C)cc2C)cc1 2677583 JZXJWKPIPVJMKW-HZHRSRAPSA-N 418.924 5.675 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 2982873 YQQCLLFBIINVOT-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA aggregator O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1cccc(Br)c1 4543211 SVMCILSWQNOZIT-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cccs3)=NN12 6832903 QKRCBHWOMOEWTQ-GOSISDBHSA-N 401.963 5.146 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)N1CCC(c2ccnc(-c3ccccc3)n2)CC1 11871768 GBRARCRZSZKJSS-DHZHZOJOSA-N 403.913 5.216 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H]1c1ccc(F)cc1 12595402 XZSGHXVHVQGRJQ-LJQANCHMSA-N 414.864 5.508 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC(Sc2ccc(F)cc2)CC1 14979746 YRLIJACEDGQAJQ-UHFFFAOYSA-N 418.484 5.824 0 50 HKAA Clc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc4ncccc34)C2)cc1 19792606 POUQQYZFZJVBBS-LJQANCHMSA-N 402.929 5.658 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccccc1F)CC2 22023175 GVPVIIHKTDPRGV-XMMPIXPASA-N 411.904 5.644 0 50 HKAA COc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H](c4ccccc4)[C@H]23)cc1 25504102 MLHWUXUTDHHXKI-REFWVTMDSA-N 419.322 5.385 0 50 HKAA CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12Cc1ccc(Cl)cc1N1CCCC[C@H]12 248040116 SMLTWUCDEBEXBR-UNMCSNQZSA-N 414.336 5.318 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CCC(=O)[C@]3(C)Br)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 257348635 HKZMXCLHDQFECZ-LPTKFTLSSA-N 419.359 5.171 0 50 HKAA N[C@@H]1CCCc2cc(-c3nc(C(F)(F)c4ccc(Cl)c(Cl)c4)no3)ccc21 2325821970 RAROJGOMUVJJJN-MRXNPFEDSA-N 410.251 5.520 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(F)cc3)cc12 637416 YVHXOPBGODRCRX-UHFFFAOYSA-N 422.843 5.202 0 50 HKAA CCCc1cc(C(N)=O)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 1074092 NAJWOGVVGSRUTC-UHFFFAOYSA-N 415.518 5.267 0 50 HKAA Cc1cc(OC(F)F)ccc1NC(=O)Nc1ccc(Br)cc1Cl 1120097 CZSPLUIJAXWFIZ-UHFFFAOYSA-N 405.626 5.656 0 50 HKAA Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C(C)(C)C)ccc3c2=O)c1 1904813 JHPGJWUPXKEAET-UHFFFAOYSA-N 420.383 5.864 0 50 HKAA CC[C@@H](C)c1ccccc1NC(=O)c1cc(I)ccc1Cl 2830884 BCVJMJZYTAGPJZ-LLVKDONJSA-N 413.686 5.710 0 50 HKAA Clc1cc(Br)ccc1OCCOCCOc1cccc2cccnc12 2994766 BKMDUROASGGALC-UHFFFAOYSA-N 422.706 5.125 0 50 HKAA COCc1cc(C)nc2sc(C(=O)Nc3ccc(Oc4ccccc4)cc3)c(N)c12 4757865 AFJIXVHDQRVKGV-UHFFFAOYSA-N 419.506 5.378 0 50 HKAA COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)[nH]2)cc1 8657339 GHWMCFIFBHSUTI-UHFFFAOYSA-N 402.497 7.086 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3cccc(C)c3)CC2)c1 11946273 SEAHKCRBQGQRFS-UHFFFAOYSA-N 414.549 5.521 0 50 HKAA Oc1ccc(-c2c(-c3ccccc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1 13584996 AEZPAUSGTAHLOQ-UHFFFAOYSA-N 423.316 5.807 0 50 HKAA in-vitro Cc1cccc(C)c1NC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 14960179 LHUPXNWSVOHVIE-XMMPIXPASA-N 412.533 6.097 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)cc1 15073725 LHBHEYIRBCWLCH-XMMPIXPASA-N 403.551 5.479 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C/C=C/c1ccccc1)CC2 19732684 ADXAZGRZMQUCNW-GYAHLDOBSA-N 419.952 6.018 0 50 HKAA COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)c1 25583143 HVKNKCULPYIGIA-QPPBQGQZSA-N 404.441 5.085 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=S)n3-c3ccccc3)C2)cc1 32919384 GYYCAKSNMPTWFL-GOSISDBHSA-N 420.582 5.247 0 50 HKAA Brc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1ccccc1-2 34661285 MNBDZJINQUZDFP-UHFFFAOYSA-N 411.298 6.918 0 50 HKAA Cc1ccc2c(c1)C(=O)c1ccccc1/C2=C1/c2ccccc2C(=O)c2cc(C)ccc21 102312257 GLMOIYCPRVNMMW-BYYHNAKLSA-N 412.488 6.400 0 50 HKAA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cc1 245267764 MDGYGSZQYJUTBN-XKFYKNJRSA-N 408.582 5.373 0 50 HKAA CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@H]1CC[C@H](O)C(C)(C)[C@@H]1CC3 253534252 SJTFMDGEHLNPCA-AFHHUKMVSA-N 412.702 8.089 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257350551 YIGWOKYLCVPSEG-XNZKQLDXSA-N 404.679 6.439 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2ccc(CO)o2)c1)c1oc2ccccc2c1Cl 1875383892 GJSDPRSYMMNEDT-UHFFFAOYSA-N 402.233 5.744 0 50 HKAA Cc1cc(C)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)C(=O)CC(C)(C)C4)c(C)c1 752706 OHJVVBIGLDRDRP-UHFFFAOYSA-N 411.523 5.314 0 50 HKAA Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CC[C@H](C)C3)c1 1188813 CYLWKLKIDFJIQN-AWEZNQCLSA-N 410.564 5.747 0 50 HKAA Cc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)cc1 2073693 TZVIWJXBNDUGLO-QFIPXVFZSA-N 412.518 5.642 0 50 HKAA CCCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2387462 WHSMGUUZUCLMQB-UHFFFAOYSA-N 412.327 6.401 0 50 HKAA O=C(Nc1ccc(Br)cc1F)c1ccc(COc2ccc(F)cc2)o1 2763490 NTEYDBONKYZTLU-UHFFFAOYSA-N 408.198 5.152 0 50 HKAA CC1CCN(C(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)CC1 2860102 CGBXKDMMIKWPIX-UHFFFAOYSA-N 418.522 5.579 0 50 HKAA CCOc1cc(-c2noc(-c3cccc(Cl)c3)n2)cc(Br)c1OC 2887920 UKJKZVBIHKXJTL-UHFFFAOYSA-N 409.667 5.227 0 50 HKAA CCCCN(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(C)CCCC)cc2)cc1 4775524 MGPDYAXVMLRPMT-UHFFFAOYSA-N 424.589 5.805 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1 4913289 PLBUGTJRECJVAW-MRXNPFEDSA-N 410.341 5.527 0 50 HKAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1cccc2c(Cl)cccc12 8590672 ULLZYOFYSRQZEE-UHFFFAOYSA-N 416.843 5.619 0 50 HKAA O=C(Nc1nnc(COc2ccc(F)cc2)s1)Nc1ccc(Cl)cc1Cl 9299985 WSJMGJKTTVOWID-UHFFFAOYSA-N 413.261 5.207 0 50 HKAA CCCCOc1cccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)c1 17083006 ZEESJRYETRJVQM-UHFFFAOYSA-N 404.539 5.648 0 50 HKAA CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 44712464 HCXVJBMSMIARIN-MFBJGPNFSA-N 412.702 7.801 0 50 HKAA biogenic O=C(CNCc1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 54956562 WGZYIDPDAOLAMM-UHFFFAOYSA-N 414.452 5.625 0 50 HKAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cnc(-c4ccccc4C)nc3)C2)cc1 55359443 GZDMWWMUWDXHTA-OAQYLSRUSA-N 417.578 5.269 0 50 HKAA C[C@H](Oc1cccc(Cl)c1)c1nnc(N2CCC[C@@H]2c2cc(F)cc(F)c2)n1C 2325839946 KAZCZDWDGIETPZ-ORAYPTAESA-N 418.875 5.228 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc(-c2ccccn2)n1 2325852631 MXENOWCFXKNWOR-UHFFFAOYSA-N 400.459 5.390 0 50 HKAA Cc1cc2nc(-c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3O)oc2cc1C 722727 FCBCGWDJGHTIGE-UHFFFAOYSA-N 422.868 5.488 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccccc3Br)nc2c1 841499 JEGRBWHAMPYNLG-UHFFFAOYSA-N 407.267 5.439 0 50 HKAA Cc1cccc(Oc2ccc(N3C(=O)c4ccc(Br)cc4C3=O)cc2)c1 990714 WNZLDXKADVBUNO-UHFFFAOYSA-N 408.251 5.350 0 50 HKAA Cc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 991958 UCZLMBSTJXKSSU-UHFFFAOYSA-N 418.312 5.351 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCCC2 1104468 FWBFVRBTBBTIOX-UHFFFAOYSA-N 405.523 5.225 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1 1216612 TUEIBQMDHBJXEM-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3ccccc3C(F)(F)F)c3ccccc3n2)c1 2741781 ZCNFUCGARZSZNW-UHFFFAOYSA-N 422.406 6.182 0 50 HKAA CCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1 2951103 XLIGVGNYTPBZCE-UHFFFAOYSA-N 408.885 5.633 0 50 HKAA COc1ccc(/C=C2\CCC[C@@H]3C2=NN(c2ccccc2)[C@@H]3c2ccc(OC)cc2)cc1 4178529 KMAMZQZZIXEMST-HZFXSROISA-N 424.544 6.505 0 50 HKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)n2c(nc3ccccc32)N1 4632151 IUTAXKPQWRHHIE-JOCHJYFZSA-N 414.896 5.617 0 50 HKAA Cc1cc(NC(=S)Nc2ccccc2)c(NC(=S)Nc2ccccc2)cc1C 5552504 VQAAMPPTIUBDBG-UHFFFAOYSA-N 406.580 5.921 0 50 HKAA Cc1ccc(-c2nnc3ccccc3c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 8600202 XMWSBKJNDGAZGK-UHFFFAOYSA-N 407.395 5.876 0 50 HKAA aggregator Cc1nc(C(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)cs1 12281714 JETASZSAZPJQIY-UHFFFAOYSA-N 424.541 5.755 0 50 HKAA COc1cccc(-c2nc(CN3CCCC[C@@H]3CCc3ccccc3)c(C)o2)c1OC 15076855 DWWWSKTWWLSONO-OAQYLSRUSA-N 420.553 5.655 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)N3CCCCCC3)cc(-c3ccc4c(c3)OCO4)nc12 17093346 HBJDJIISXPTEQP-UHFFFAOYSA-N 422.912 5.609 0 50 HKAA CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(O)=CC[C@]4(C)[C@H]3CC[C@@]21C 118913688 CPTCHGRDJMOIJZ-JBQSTXLYSA-N 400.691 8.406 0 50 HKAA in-vitro C[C@H](NC(=O)N1CCCCC[C@H]1c1ccncc1)c1nc(-c2ccccc2)cs1 170623072 LISUTHYFYWMXSY-UWJYYQICSA-N 406.555 5.593 0 50 HKAA O=C1C[C@H](c2ccsc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253408878 LDYBRQNJZFAEMO-CQSZACIVSA-N 424.861 5.322 0 50 HKAA CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC(=O)[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCC(=O)O)C1 257348898 JUPFWUQPXGJVAK-DBQYHUHCSA-N 404.591 5.340 0 50 HKAA COc1ccc(-c2noc([C@@H](NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)cc1 334162534 PNVLXBPGTZZSRD-KRWDZBQOSA-N 420.296 5.179 0 50 HKAA C1=CN2CCCCCN3C=CC(=NCCCCCN=C1c1ccccc12)c1ccccc13 377756201 IOXVWOJJNCBJBX-UHFFFAOYSA-N 424.592 5.987 0 50 HKAA in-vitro Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 1775976685 SVGLQMVDZCNMIQ-UHFFFAOYSA-N 402.425 5.511 0 50 HKAA CC(C)(C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1 1875268272 YEUDPLJIUBFFOH-UHFFFAOYSA-N 421.337 5.078 0 50 HKAA COc1ccc(Cc2noc(-c3sc(-c4ccco4)nc3-c3ccccc3)n2)cc1 1875335792 HNQGVTKXOJHKKG-UHFFFAOYSA-N 415.474 5.720 0 50 HKAA O=C(Nc1ccc2ccnc(O)c2c1)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1 2325875446 SCJLEZUXOSXFQF-UHFFFAOYSA-N 414.852 5.389 0 50 HKAA O=C(O)C[C@H](NC(=O)c1cc2sc(Cl)cc2[nH]1)c1cc(Cl)cc(Cl)c1 2325877272 NPFSEOIHERKOGB-JTQLQIEISA-N 417.701 5.135 0 50 HKAA O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1cccc(C(F)(F)F)c1 1077697 QIOGVTFYKPCLFE-UHFFFAOYSA-N 401.413 5.466 0 50 HKAA aggregator O=C(CCCC(=O)Nc1c(Cl)cccc1Cl)Nc1c(Cl)cccc1Cl 1113733 KFNAHLPPZJNBFZ-UHFFFAOYSA-N 420.123 6.048 0 50 HKAA O=C(Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1)c1ccccc1 1131290 CDGDGRSZZZENEO-UHFFFAOYSA-N 418.802 5.863 0 50 HKAA O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 1140332 UWCILWMFHTXYIT-UHFFFAOYSA-N 406.526 5.080 0 50 HKAA O=C(CCCC(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 1187527 SMEGULIXMHGBBP-UHFFFAOYSA-N 410.105 5.448 0 50 HKAA CC(=O)Nc1ccc(NCc2cc(Cl)ccc2OCc2ccccc2Cl)cc1 2145621 CMRITWWCQOPGMW-UHFFFAOYSA-N 415.320 6.143 0 50 HKAA O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc(-c2cc3ccccc3oc2=O)c1 2221818 NACXOSGDNQGKDA-UHFFFAOYSA-N 417.464 5.964 0 50 HKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)c1 2972338 IEGUHZWRHPNGKG-UHFFFAOYSA-N 418.321 5.751 0 50 HKAA COc1ccc(/C=C(/C(=O)Nc2cccc(Br)c2)c2ccccc2)cc1 2990925 RQHDMIOYLBDNOJ-KGENOOAVSA-N 408.295 5.637 0 50 HKAA C[C@@H](CO)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 4097086 FYHRJWMENCALJY-YSQMORBQSA-N 402.663 6.361 0 50 HKAA endogenous,in-man Fc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c(F)c1 6828727 FFFXIAUDXVEHEN-UHFFFAOYSA-N 401.866 5.060 0 50 HKAA CCOc1cc(C(=O)Nc2nc3ccc(C)cc3s2)cc(OCC)c1OCC 9111631 ZDZIHCQXTKZLKA-UHFFFAOYSA-N 400.500 5.053 0 50 HKAA CC(C)n1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc3c(c2)CCO3)cn1 12701951 GNISEHPPGFBLPQ-SANMLTNESA-N 412.537 5.028 0 50 HKAA Cc1cc(OCc2cc(C(=O)NCc3csc(C(C)C)n3)no2)cc(C)c1Cl 14951062 HTBLUVZHCKTIQV-UHFFFAOYSA-N 419.934 5.034 0 50 HKAA COc1cccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c1 14963696 HNRMJSKBUPVPBT-UHFFFAOYSA-N 418.518 5.072 0 50 HKAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 17087770 MDEIQOJLELEDEK-QXATTWAWSA-N 407.554 5.879 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1C[C@@H](C)C[C@@H](C)C1 18081471 KDTDSICIBZPHGZ-GASCZTMLSA-N 402.585 5.267 0 50 HKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)(F)F)cc(-c4cccs4)nc32)c1 20604766 RYYJNSIWTNDTDC-UHFFFAOYSA-N 419.453 5.499 0 50 HKAA O[C@@]1(c2ccccc2)CCCN(CCCOc2ccccc2)[C@@H]1Cc1ccccc1 96027087 WCRLWBVDNJNKFA-KAYWLYCHSA-N 401.550 5.050 0 50 HKAA O=C(NCc1coc(-c2ccccc2)n1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 170640371 CAKXSLZGFPPTED-UHFFFAOYSA-N 408.379 5.356 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(OC)c2)cc1 245241429 DJXGCIDACJFQKY-UPVQGACJSA-N 420.896 5.600 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 257348642 HPFCPAKTUUKKCP-IRYBFBHUSA-N 416.690 7.809 0 50 HKAA COc1ccc(C(=O)C[C@@H](c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 947916 XJVLXRMNDAHOKS-QFIPXVFZSA-N 414.910 5.137 0 50 HKAA CC(C)NC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21 1059284 QZYUZGVSGUNDQB-UHFFFAOYSA-N 403.507 5.660 0 50 HKAA COc1ccc(-n2c([C@@H](C)Oc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 1081666 ZQFROZPSGLCLOR-OAHLLOKOSA-N 406.869 5.188 0 50 HKAA CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 1109214 UNUMOZYXEQLMBB-UHFFFAOYSA-N 421.500 5.834 0 50 HKAA Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)cc1 1148260 UFEZNIBOTXBGEY-UHFFFAOYSA-N 422.550 5.196 0 50 HKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccccc2F)s1 2350256 ZCCDKJSCNVJOIB-CYBMUJFWSA-N 400.479 5.414 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 2853457 MXPHFGQZJMCDRE-UHFFFAOYSA-N 418.246 5.366 0 50 HKAA Cc1ccc(C)c(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)c1 4010035 GKBIUDGDAWBJMW-RUZDIDTESA-N 409.558 6.783 0 50 HKAA CC[C@H]1CCc2sc(C(=O)Nc3c(C)nn(Cc4ccc(F)cc4)c3C)cc2C1 6489688 XHGUTNVJHMNPLR-INIZCTEOSA-N 411.546 5.516 0 50 HKAA Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 9779739 XZXMARJWSOYIMJ-JTHBVZDNSA-N 419.322 6.000 0 50 HKAA CN(Cc1ccc(Oc2ccccc2)cc1)Cc1nc(COc2ccccc2)no1 12717089 FJGNVLFWLRQBDG-UHFFFAOYSA-N 401.466 5.073 0 50 HKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2cccnc2C)C2CCCC2)CC1 14968627 KOWNKSFXWLNZNO-UHFFFAOYSA-N 419.613 5.038 0 50 HKAA Cc1nc(NCc2ccc(F)c(F)c2)sc1-c1ccn(Cc2ccsc2)n1 14981077 SRACYPQXKKHBCX-UHFFFAOYSA-N 402.495 5.315 0 50 HKAA Cc1cc(C)n(-c2cccc(CN[C@H](C)c3cnn(-c4ccc(F)cc4F)c3C)c2)n1 15062324 OARCOCZWKMLVJA-QGZVFWFLSA-N 421.495 5.112 0 50 HKAA OC1(c2ccccc2)c2cc(Br)ccc2-c2ccc(Br)cc21 39351859 VGZUBRZNTWOSTO-UHFFFAOYSA-N 416.112 5.476 0 50 HKAA in-vitro CC(C)=CCC/C(C)=C/Cc1c(O)ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O 59091391 QNPMSYLDWCXEOI-CEMXSPGASA-N 424.493 5.451 0 50 HKAA biogenic,in-vitro CCCCCCCCC[C@H](Br)CCCCCCCCCCCC(=O)O 104315847 QTZKHUUUWFYKJG-NRFANRHFSA-N 419.488 8.266 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257348801 IZBSXDTURZCMRK-FVDDUHFXSA-N 404.591 5.529 0 50 HKAA Cc1cc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)c(C)cc1Br 1875358101 JNMPYAZGWZSVPR-UHFFFAOYSA-N 409.132 5.174 0 50 HKAA O=C(O)CCc1ccc(-c2ccccc2)n1NC(=O)c1sc2ccccc2c1Cl 1096287 ISJIADUWSPBYFR-UHFFFAOYSA-N 424.909 5.424 0 50 HKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc(Br)ccc2Cl)c1 1140720 GSOMZSYUSBFFFI-UHFFFAOYSA-N 416.102 5.357 0 50 HKAA COC(=O)c1cc(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)c(C)o1 1150631 KDDIHOMPODQUDX-UHFFFAOYSA-N 404.418 5.035 0 50 HKAA biogenic O=C(Oc1ccc(Br)cc1Br)c1ccc(Cl)cc1Cl 2192859 JZVOLWHEHKJHHS-UHFFFAOYSA-N 424.903 5.738 0 50 HKAA CCC(CC)c1nnc(NC(=O)CCCOc2ccc(Cl)cc2Cl)s1 2735128 OHXFBMZABJMCBH-UHFFFAOYSA-N 402.347 5.546 0 50 HKAA Cc1c(Cl)cccc1NC(=O)C1CCC(C(=O)Nc2cccc(Cl)c2C)CC1 2884318 CFTTYBZUGDJFNJ-UHFFFAOYSA-N 419.352 5.994 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1sc2ccccc2c1Cl 2969059 WZQGMPBRWUZGNN-UHFFFAOYSA-N 422.868 6.754 0 50 HKAA O=c1[nH]c(-c2cccc(OCc3ccccc3F)c2)nc2sc3c(c12)CCCC3 2983605 UUFITFOFODBRFM-UHFFFAOYSA-N 406.482 5.249 0 50 HKAA Clc1ccc(OCCCCOc2cccc3cccnc23)c(Br)c1 2985137 MOBPUUUBBHDHDE-UHFFFAOYSA-N 406.707 5.889 0 50 HKAA O=C(CSCc1ccc(Cl)cc1)Nc1ccc(CSc2ccccc2)cc1 2988295 DBMYGNDFAQBDMZ-UHFFFAOYSA-N 413.995 6.504 0 50 HKAA O=c1oc2cc(OCc3ccccc3Br)c(Cl)cc2c2c1CCC2 2995349 XAGGBYKNNZUWHV-UHFFFAOYSA-N 405.675 5.277 0 50 HKAA CCCC[C@@H](C(=O)Nc1cccc(C)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3003047 WBEPFMGWFUYOKX-SFHVURJKSA-N 419.308 5.095 0 50 HKAA Cc1nn(C(=O)COc2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1 6184284 ZHHRVEWDQUMMEY-UHFFFAOYSA-N 407.322 5.677 0 50 HKAA Cc1ccc2sc(N(CCCN(C)C)C(=O)c3nc4ccccc4s3)nc2c1C 9151930 LURANIDCNOHTRF-UHFFFAOYSA-N 424.595 5.121 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@H]3c1ccc(F)cc1 9969740 LMTPFXAGZKDCPS-DEOSSOPVSA-N 421.516 5.305 0 50 HKAA COc1ccc(CN(C)Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)cc1OC 11662589 PJCBVKGXOSJXDZ-UHFFFAOYSA-N 420.431 5.318 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@H]1c1ccc(F)cc1 12595408 XZSGHXVHVQGRJQ-IBGZPJMESA-N 414.864 5.508 0 50 HKAA O=C(CCC1CCN(Cc2cnn(-c3ccccc3)c2)CC1)Nc1ccccc1Cl 12714650 HFGWGNRMMYXCIJ-UHFFFAOYSA-N 422.960 5.157 0 50 HKAA O=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl 13320475 IOTLDEVFRGYBLT-UHFFFAOYSA-N 400.872 6.087 0 50 HKAA Cc1ccc([C@@H](C)CCN2CCC(CCC(=O)NCc3ccc(F)cc3)CC2)o1 15062959 BONYJBMUEBWUIM-SFHVURJKSA-N 400.538 5.029 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2cccc3cccnc23)C1 15074209 KUFZFHSGGGFUBB-LJQANCHMSA-N 405.517 5.313 0 50 HKAA CCc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)cc1 19732628 VLKVACODVUQBHI-SANMLTNESA-N 421.968 6.067 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3cc4ccccc4o3)C2)n1 20913439 SYUMIVXZJSDIPH-LJQANCHMSA-N 415.468 5.357 0 50 HKAA CC(C)(C)c1cc(CN2CCN(c3ccccc3Cl)CC2)cc(C(C)(C)C)c1O 55543923 SKOSMEMHSPEXMV-UHFFFAOYSA-N 415.021 5.963 0 50 HKAA Cc1ccc(NC(=O)OC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1NC(=O)OC[C@@H]1C[C@H]2C=C[C@H]1C2 100805815 JGRJEHXNIXINLI-PXQJOHHUSA-N 422.525 5.516 0 50 HKAA 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 118914470 WQLVFSAGQJTQCK-INULWVDGSA-N 414.630 5.714 0 50 HKAA Cn1c(-c2ccc(-c3ccccc3)cc2)cn(CC(=O)c2cccc(Cl)c2)c1=N 334157659 ZFRZGGAKAVEWHD-UHFFFAOYSA-N 401.897 5.176 0 50 HKAA Cc1ccc(NCN2C(=O)S/C(=C\c3cccc(Br)c3)C2=O)cc1C 334163310 OJNCTYWGQJUPNW-YVLHZVERSA-N 417.328 5.172 0 50 HKAA C[C@@H]1CC(n2nc(-c3cccc(NC(C)(C)C)n3)nc2CCc2ccco2)C[C@@H](C)O1 1875348276 LPUGJADAKPCSDK-IAGOWNOFSA-N 423.561 5.057 0 50 HKAA C[C@@H]1CC[C@H](CNC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)Cc2ccccc21 1875352525 KJRMOQISLBAAFX-MSOLQXFVSA-N 410.521 5.063 0 50 HKAA CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccc(C)cc21 921878 AYQGFKIZSAKEBZ-UHFFFAOYSA-N 405.523 5.366 0 50 HKAA Clc1ccc([C@H]2C[C@@H](c3ccc(OCc4ccccc4)cc3)n3ncnc3N2)cc1 1129268 QUQFLWVPHSPLBU-PKTZIBPZSA-N 416.912 5.657 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OC(=O)C3CCCCC3)cc12 1155867 BIDKWCRYUARCID-UHFFFAOYSA-N 409.276 5.166 0 50 HKAA biogenic O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(Cl)c1 1413902 JJTWHBKLIOUULQ-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1 1459717 AXODPUWQSGHBRV-UHFFFAOYSA-N 421.544 5.700 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3)nc2c1 2062645 FYGDIUXRIXREPD-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccs2)cc1Cl 2249738 CZRMUQSIQXPBAR-UHFFFAOYSA-N 411.866 5.640 0 50 HKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)C(c1ccccc1)c1ccccc1 2310017 SAHBKPHFHURPQI-UHFFFAOYSA-N 404.469 6.265 0 50 HKAA Brc1ccc(-c2cc(-c3ccccc3)nc(NCc3ccccc3)n2)cc1 2493794 POXOURQUUCBRLU-UHFFFAOYSA-N 416.322 6.185 0 50 HKAA COC(=O)c1cc(C)sc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 2867489 PLJSFJUJNCDBES-UHFFFAOYSA-N 408.504 5.372 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1O 4819704 QEVAPBYMVUEHDQ-UHFFFAOYSA-N 401.249 5.204 0 50 HKAA CCOCCCn1c(S)nnc1-c1ccc(COc2ccc(C(C)(C)C)cc2)o1 6892166 DJBWGTDFXHBSNM-UHFFFAOYSA-N 415.559 5.130 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCC[C@@H](CCC(=O)NC4CC4)C3)ccc21 11938153 MXRSHIYZNTUGLF-IBGZPJMESA-N 403.570 5.085 0 50 HKAA CCc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc3sc(C)nc3c2)o1 11974772 MXIYQQCPAQAKSL-IBGZPJMESA-N 409.555 5.001 0 50 HKAA COc1ccc(C)cc1NC(=O)c1noc(C)c1COc1cccc(C(F)(F)F)c1 13640936 VQIJOIYGBZMMGN-UHFFFAOYSA-N 420.387 5.150 0 50 HKAA CCOc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 36352191 QCHHYMALLMRIRG-VWNXMTODSA-N 404.897 5.981 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)[C@H]4C[C@H]5C=C[C@@H]4C5)CC3)cc2)c1 1565506157 VETSQAYEQIBFGD-CYSDGLOUSA-N 414.549 5.051 0 50 HKAA O=C(N[C@H]1C[C@H](c2ccc(Br)cc2)C1)c1ncccc1Oc1ccccc1 1875335879 JUPYCLMWIYNDHL-SAABIXHNSA-N 423.310 5.312 0 50 HKAA CC(C)Oc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)cc1 1069756 SMPUUDGODRMUNE-UHFFFAOYSA-N 406.873 5.113 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 1208458 ISBOCMCKXFRSRJ-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA Cc1ccc(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c(C)c1 2688108 OUPXVOBPZQXGGB-MRXNPFEDSA-N 406.140 5.495 0 50 HKAA CCCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)C[C@H](c1ccccc1)C2 3625022 GOPGAPOVPINZJO-QGZVFWFLSA-N 408.929 5.790 0 50 HKAA COc1cccc([C@@H]2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC 4020701 SNKVZFKUZRZTKU-HNNXBMFYSA-N 400.450 5.052 0 50 HKAA aggregator CCc1cccc2c(C3(c4c[nH]c5c(CC)cccc45)C(=O)Nc4ccccc43)c[nH]c12 5013687 GUNYDCFYQQRQMQ-UHFFFAOYSA-N 419.528 6.061 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1ccc2c(c1)OCCO2 9226535 MFAWXHVYLPTPPC-UHFFFAOYSA-N 424.815 5.311 0 50 HKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2ccsc2)CC1 12387764 PGECEODTWCFZMR-UHFFFAOYSA-N 419.594 5.006 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 12433770 AJCLSKDZPRWODV-IBGZPJMESA-N 412.415 5.281 0 50 HKAA Cc1cc(C(F)F)nc2sc3c(=O)n(-c4ccc(Cl)cc4Cl)cnc3c12 13959448 FBFQQBFDEDXKIV-UHFFFAOYSA-N 412.248 5.548 0 50 HKAA O=C(Nc1ccc(Br)cc1)c1cc(Cl)cc(Cc2ccccc2)c1O 19891655 VCKLGSXYSOAWBM-UHFFFAOYSA-N 416.702 5.651 0 50 HKAA CC[C@H](C(=O)Nc1ccccc1Cl)n1ccc(C(=O)Nc2ccccc2Cl)n1 20617421 JCDLNHLEJGEPCP-GOSISDBHSA-N 417.296 5.032 0 50 HKAA CCOc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 25582575 WWXYZRFIJIPQOJ-URXFXBBRSA-N 422.887 6.120 0 50 HKAA O=C(NCc1ccncc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 245310680 JSCCSZCZIMJDCI-QAVHCGMISA-N 409.533 5.308 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCC(=O)O)[C@]4(C)CC[C@H]32)C1 253502136 JBALICPRCDQXRA-GRPPHGKHSA-N 416.602 5.998 0 50 HKAA CC(=O)[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccccc4)CC[C@H]32)C1 257347496 JGDUMOBWECEMIZ-KPVUCPCCSA-N 404.594 6.654 0 50 HKAA O=C(NOCCOc1ccccc1)c1cc(-c2ccccc2Cl)nc2ccccc12 2325866447 LDVPRDFAHCRMRP-UHFFFAOYSA-N 418.880 5.296 0 50 HKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(Nc2ccccc2)cc1 674983 OSDIIVXFUAQVLS-UHFFFAOYSA-N 411.299 5.519 0 50 HKAA O=C1C[C@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(Cl)cc1Cl 719574 PJOXULQBGFAZOV-AWEZNQCLSA-N 409.319 5.027 0 50 HKAA COC(=O)c1cc(Cl)c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1OC 943583 ROPXNRJFIRYIKM-GQCTYLIASA-N 414.672 5.094 0 50 HKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1C 1109453 PGZVQEPLMXQROY-UHFFFAOYSA-N 411.461 5.107 0 50 HKAA CCOc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)cc1 1111385 AEUIUDRTFWTLDK-UHFFFAOYSA-N 422.435 5.293 0 50 HKAA O=S(=O)(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc(Cl)ccc1Cl 1138751 IUOAOYQGHSRMSV-UHFFFAOYSA-N 404.624 5.466 0 50 HKAA O=C(COc1ccc2ccccc2c1)Nc1cccc(-c2cc3ccccc3oc2=O)c1 1215808 LVIZDEXNSHDFJN-UHFFFAOYSA-N 421.452 5.631 0 50 HKAA Cc1nn2c(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nnc2c2ccccc12 2388118 OFMKMSYXVUWZLG-UHFFFAOYSA-N 413.868 5.159 0 50 HKAA CCOC(=O)[C@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1 2976572 PPKSOTXJEITIKI-RUZDIDTESA-N 414.457 5.452 0 50 HKAA O=C(Oc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 3252464 FSQPQHKEAHDNKW-UHFFFAOYSA-N 419.278 5.521 0 50 HKAA COc1ccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c2ccccc12 4701874 PIPKNIBAHWMGEE-UHFFFAOYSA-N 417.530 5.240 0 50 HKAA CCN(CC)c1ccc2c(c1)Oc1ccc3ccccc3c1[C@]21OC(=O)c2ccccc21 4794580 HMNGPLGXLQFPFN-MUUNZHRXSA-N 421.496 6.254 0 50 HKAA in-vitro COc1ccc(-c2cc(-c3ccc(OC)cc3)pc(-c3ccc(OC)cc3)c2)cc1 4829213 UXBBFAHCEJIYLP-UHFFFAOYSA-N 414.441 7.294 0 50 HKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910751 NTGQTTWIUJSIJR-BSLVTKGXSA-N 421.581 6.269 0 50 HKAA O=S(=O)(Oc1c(Cl)cc(Cl)c2cccnc12)c1ccc(Cl)c(Cl)c1 6348665 UJSWDVPYIKKSMU-UHFFFAOYSA-N 423.104 5.616 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 8426746 QNWXRHSDLXBSBE-JTHBVZDNSA-N 419.322 6.000 0 50 HKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1cccc(Oc3ccccc3)c1)C2 11913004 UTBMRNOAQUQHPC-UHFFFAOYSA-N 424.500 5.641 0 50 HKAA CSCc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)o1 12387181 GGIWFWVNEODABZ-XMMPIXPASA-N 416.546 5.720 0 50 HKAA Fc1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1Cl 13330344 GPTKSJNYCQAJRP-UHFFFAOYSA-N 413.280 5.325 0 50 HKAA Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(Cl)c3cccnc23)CCCC1 15636757 BZTNGNDVYXAOQV-UHFFFAOYSA-N 418.932 5.362 0 50 HKAA O=C(Nc1ccccc1Cl)c1ccc(N2CCC(C(F)(F)F)CC2)cc1Cl 263639823 KNRBIAJBADNAGE-UHFFFAOYSA-N 417.258 6.024 0 50 HKAA CCC(=O)Nc1cc(NC(=O)[C@@H](CC)n2cc(C(C)=O)c3ccccc32)ccc1C 952868742 DZIKFBZVZNYLAG-OAQYLSRUSA-N 405.498 5.091 0 50 HKAA Cc1cccc(C)c1OCCOC(=O)c1ccc(Sc2ccccc2Cl)nn1 1875336201 VUDVCNBZRSKIQR-UHFFFAOYSA-N 414.914 5.134 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccccc1C 637789 JSFPURNBTKXLAW-UHFFFAOYSA-N 409.507 5.226 0 50 HKAA O=C(Nc1nnc(CC2CCCC2)s1)c1cc(-c2ccccc2)nc2ccccc12 647942 FIRANGIAGGXELZ-UHFFFAOYSA-N 414.534 5.738 0 50 HKAA CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccco4)cc3)nc2c1 1130788 NYUDKXVFJMQRAH-AWEZNQCLSA-N 419.506 5.728 0 50 HKAA Cc1cc(C(F)(F)F)nc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)n1 1312205 LIAAVOGSYUPGLI-UHFFFAOYSA-N 415.806 5.811 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@H](C)CC(C)(C)C3)c3ccccc3n2)cc1C 2089029 WHAXLXYWXRZUNB-UWJYYQICSA-N 400.566 6.463 0 50 HKAA COc1cc(/C=C2/N=C(c3cccc(C)c3)OC2=O)ccc1O[C@@H](C)c1ccccc1 2822200 CMUKTBFTRMQJFI-LUJYGJGBSA-N 413.473 5.488 0 50 HKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4309604 MDVGIBAAVGUSMD-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4309606 UYAHCELMIWOHES-GMAHTHKFSA-N 409.316 6.544 0 50 HKAA COc1ccc(CN2CCC(N3CCCCCC3)CC2)cc1OCc1ccccc1 4745513 TZPRBKKGCHQRGB-UHFFFAOYSA-N 408.586 5.115 0 50 HKAA O=C(Nc1ccc(F)cc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 5123329 HHOUATCPQDHGTB-UHFFFAOYSA-N 402.513 5.533 0 50 HKAA CCOC(=O)c1cc(C)sc1NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 6656037 WLCGZPFBJXTIOH-MRXNPFEDSA-N 409.507 5.306 0 50 HKAA Cc1ccc(C(=O)c2cn(Cc3c(F)cccc3Cl)c3nc(C)ccc3c2=O)cc1 8592515 DFUWUIAYKDYTIQ-UHFFFAOYSA-N 420.871 5.085 0 50 HKAA Cc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccc(Cl)cc2)cc1 9310117 QDMUZFKMFGPLIS-UHFFFAOYSA-N 422.937 6.010 0 50 HKAA O=C(CC[C@@H]1CCCN(C(=O)/C=C/c2cccs2)C1)Nc1ccc(Cl)cc1 14974130 BTUQACJQCZVHMN-TYZQSYOASA-N 402.947 5.072 0 50 HKAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)c4ccoc4C)C3)c2)c1 15064192 VUVNDAWEEDNVQB-NRFANRHFSA-N 402.494 5.054 0 50 HKAA Cc1cc(NCc2ccccn2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21790465 OZOGALVIZJIZEK-UHFFFAOYSA-N 417.822 5.384 0 50 HKAA S=C(Nc1ccc(Cl)cc1Cl)N1CCN(C/C=C/c2ccccc2)CC1 55494913 MSSGHTHUQWQEGO-QPJJXVBHSA-N 406.382 5.021 0 50 HKAA CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3ccc(C)cc3n2)cc1 225782716 DMWZJPQLYUNDLO-UHFFFAOYSA-N 402.519 5.639 0 50 HKAA COc1ccc(CN(C(=O)OC(C)(C)C)[C@H](C)c2ccc(Br)cc2)cc1 230550700 SOJKTWNVPRGGOF-OAHLLOKOSA-N 420.347 5.956 0 50 HKAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC[C@@H]1c1ccccn1 825307186 BFYUUYOADRRJBM-HSZRJFAPSA-N 412.489 5.693 0 50 HKAA Cc1ccccc1C[C@@H](CO)CN[C@H](CC(C)C)c1cccc(Br)c1 2325842442 YOVUCYYKOBRHRR-XMSQKQJNSA-N 404.392 5.286 0 50 HKAA O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(Cl)ccc1Cl 753342 ZKLPQUCRYUIAQW-UHFFFAOYSA-N 404.624 5.466 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 1215879 DLDOVYZWOQEOND-UHFFFAOYSA-N 402.494 5.254 0 50 HKAA CCOC(=O)[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccccc1 2976915 ABZNNZPNAZMHGY-NRFANRHFSA-N 412.869 5.008 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C\c1cc(Cl)ccc1OCc1ccc(F)cc1 4701991 ONPYRCXVUXAKGC-MOSHPQCFSA-N 407.828 5.403 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 4757077 JKSNEJYEOBXBLR-UHFFFAOYSA-N 422.550 5.480 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)c4ccccc4)sc3n2)cc1 6421319 PJWSEHRAFSKUJC-UHFFFAOYSA-N 412.436 6.104 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3Cl)s2)c1 8914133 HJBBUPUTVQADOS-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA CCC(=O)N(CCCOC)Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1 12037271 FOQQMYYRMMCMSL-UHFFFAOYSA-N 410.945 5.639 0 50 HKAA CC1(C)C[C@H](C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C2CC2)CCO1 12041642 OPOFTFMFIRZJNX-HXUWFJFHSA-N 413.583 5.066 0 50 HKAA Cc1ccccc1CN1CCC(CN(CCCC(F)(F)F)Cc2cccnc2)CC1 12387747 QNPZWRKCNWROPL-UHFFFAOYSA-N 419.535 5.447 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccc(C)cc1C)CC2 22023291 KIBIIUNWCPGPPH-AREMUKBSSA-N 421.968 6.122 0 50 HKAA C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C\C/C(C)=C\Cc1oc(OC)c(C)c(=O)c1C 109562405 PFVSUJLJFXJPMF-WKAKJDSISA-N 400.559 5.610 0 50 HKAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@@]12C 253609838 VIBBLWWRIXYIGT-GSXRXYEBSA-N 402.619 6.194 0 50 HKAA O=C(O)CCSc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 1857783106 QCFILIJEDDAFIZ-UHFFFAOYSA-N 419.502 5.614 0 50 HKAA O=C(c1ccc(Cl)c(Cl)c1)N(Cc1cccc2ccccc12)c1ccccn1 1857799057 LZIOXZIFCDQMLF-UHFFFAOYSA-N 407.300 6.389 0 50 HKAA CCC(CC)CS(=O)(=O)NC(=O)c1ccccc1Oc1ccccc1C(C)C 1875343026 CXUODTYAXWFPGG-UHFFFAOYSA-N 403.544 5.098 0 50 HKAA Cc1cc(C(=O)NCc2ccccc2COCc2ccccc2)c2c(c1)[C@@H](C)CCN2 2325842485 ZWMQIJLGMZAYCU-FQEVSTJZSA-N 414.549 5.561 0 50 HKAA COc1cc2ccccc2cc1C(=O)NC(=S)Nc1ccc(Cl)c(Cl)c1 1179645 DLBLMHLXHFSLCA-UHFFFAOYSA-N 405.306 5.282 0 50 HKAA CC[C@@H](OC(=O)c1cc(-c2ccccc2)nc2c(C)cccc12)C(=O)c1ccccc1 2578212 XIUHWFWEJLDJMK-XMMPIXPASA-N 409.485 6.029 0 50 HKAA Cc1ccc(CN2CCOc3c(cc(-c4ccccc4C)cc3O[C@H]3CCOC3)C2)o1 12039532 ZLWGMRXOAGTFLL-QHCPKHFHSA-N 419.521 5.126 0 50 HKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccn(C)n3)cc(C(F)(F)F)c12 20604386 ONCRSENSYNBXJC-UHFFFAOYSA-N 403.383 5.102 0 50 HKAA CCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 25783688 BLSZAHCACSVSKA-RPBOFIJWSA-N 424.479 5.192 0 50 HKAA CCC[C@H]1CC[C@H](c2ccc(-c3ccc([C@H]4CC[C@H](CCC)CC4)cc3)cc2)CC1 257373372 LUCHFKBTWHPREI-KKLUKGEUSA-N 402.666 9.501 0 50 HKAA in-vitro CCCCCC(=O)N1CCCC[C@@H]1[C@H](C)Nc1nc(C(F)(F)F)ccc1C(C)=O 1875336513 GWOQIVSJYVMWDL-WMLDXEAASA-N 413.484 5.065 0 50 HKAA FC(F)(F)c1cccc([C@@H]2CCN(c3ncnc4c(C(F)(F)F)cccc34)C2)c1 1875356811 SLLPYXDNMAJORE-CYBMUJFWSA-N 411.349 5.661 0 50 HKAA C[C@@H](Oc1cccc(Cl)c1)c1nnc(N2CCC[C@@H]2c2cc(F)cc(F)c2)n1C 2325839944 KAZCZDWDGIETPZ-BFUOFWGJSA-N 418.875 5.228 0 50 HKAA Cc1cc(C)c2c(N)c(C(=O)N(Cc3ccccc3)Cc3ccccc3)sc2n1 950133 ZQOWCEYSJSREQL-UHFFFAOYSA-N 401.535 5.338 0 50 HKAA COc1cc(C(=O)Nc2ccccc2Br)ccc1OCc1ccccc1 1109779 VFLMFRZXEWRFSG-UHFFFAOYSA-N 412.283 5.289 0 50 HKAA COc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1 1172619 AGOCETYJFPYVLD-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3c(C)cccc23)cc1 2079334 DOGNBHAQGQFLDE-HXUWFJFHSA-N 423.512 6.255 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc3ccccc23)c1 2825601 LXWRCTNGZYNZSF-UHFFFAOYSA-N 405.523 5.095 0 50 HKAA Cc1cc(OCC(=O)Nc2c(C)cccc2C)c2c(-c3ccccc3)cc(=O)oc2c1 2841639 JPMFCEJYTIJQCP-UHFFFAOYSA-N 413.473 5.403 0 50 HKAA Cc1cccc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)o2)c1C 2859625 DYUNFHLBZLCWEQ-UHFFFAOYSA-N 419.506 5.149 0 50 HKAA CCC[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 5311210 SJRBLIGEVLHCEO-UHFFFAOYSA-N 402.561 6.582 0 50 HKAA CCOc1cc2c(cc1OCC)[C@H](c1cccc(Oc3ccccc3)c1)CC(=O)N2 7342064 ZHRPKAYYSXGPLK-FQEVSTJZSA-N 403.478 5.750 0 50 HKAA COc1ccccc1OC1CCN(Cc2nc(-c3ccccc3Cl)oc2C)CC1 11879643 UQGZIFIVJAUSSS-UHFFFAOYSA-N 412.917 5.355 0 50 HKAA CCn1cc(CN2CC[C@@H](c3ccc4c(c3)OCO4)Sc3ccccc32)c(C)n1 11913031 KAFRCCPZIRJNKK-QFIPXVFZSA-N 407.539 5.184 0 50 HKAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(Cc1ccccc1-c1ccco1)CC2 11972222 KEHWYXCKFZWXCV-QFIPXVFZSA-N 404.485 5.327 0 50 HKAA O=C(Nc1cccnc1Cl)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 12360225 RCEXTVYTEFJTKD-UHFFFAOYSA-N 424.287 5.213 0 50 HKAA Cc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C=C(c1ccc(Br)cc1)N2 100716693 MAWNUDFHFIOGRD-KRWDZBQOSA-N 401.695 5.058 0 50 HKAA CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1ccc(O)cc1C 206520964 WUZWFRWVRHLXHZ-SHDWVJIKSA-N 409.614 7.785 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)c1 245329501 ZULZDMOXEVFFSM-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA C[C@H](NC(=O)N1CCC[C@]1(C)c1ccc(C(F)(F)F)cc1)c1ccc(F)c(F)c1 1875305863 KRMAGARFFTXHOZ-RNODOKPDSA-N 412.402 5.765 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Br 851945 FLHGYJSAOXUZGU-UHFFFAOYSA-N 403.320 5.090 0 50 HKAA O=C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 975628 UYVBQHDPGPQTCJ-UHFFFAOYSA-N 409.279 5.007 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CC[C@H](C)C2 1067913 XXINNTKXCHIQQW-NSHDSACASA-N 422.344 5.064 0 50 HKAA Cc1nn(C(C)(C)C)c(OC(=O)c2ccc3c(c2)OCO3)c1Sc1ccccc1 1144497 ZDHSCSYVHBENQJ-UHFFFAOYSA-N 410.495 5.046 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 1174627 QZEGGWNXGICUAU-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1-c1ccc(Cl)cc1 1791146 HCDWDVCNOZAHLN-UHFFFAOYSA-N 417.889 5.945 0 50 HKAA O=C(NCCCc1ccccc1)c1cc(-c2ccccc2Cl)nc2ccccc12 2082043 WDBCQKQVRBAPFG-UHFFFAOYSA-N 400.909 5.918 0 50 HKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc(Cl)ccc1Cl 2225650 QOUPDJFSTRGMMC-UHFFFAOYSA-N 415.301 6.228 0 50 HKAA CC[C@@H](NC(=O)c1ccc(COc2ccc(C)c(C)c2)cc1)c1ccc(C(C)C)cc1 2747673 JRAVFNISFYXOCH-HHHXNRCGSA-N 415.577 6.887 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 2980962 WZXSUCHBVZIRBE-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)c1 2988056 LCUYZHPSTMAEEV-UHFFFAOYSA-N 406.485 6.167 0 50 HKAA O=C(Nc1ccc(C(=O)N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccccc1 4833027 KRSHQLMPQLUERB-UHFFFAOYSA-N 420.512 5.782 0 50 HKAA S=C(NCc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4948854 QNXUJJDCJMZNMX-UHFFFAOYSA-N 408.570 5.643 0 50 HKAA biogenic CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)sc2c1CC[C@H](C)C2 5979951 GJQOQRMFAZCUFX-GOEBONIOSA-N 415.555 5.072 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(C3CCCCCCC3)CC2)c1 12302211 RTYPYEYZLXZOTG-UHFFFAOYSA-N 420.597 6.126 0 50 HKAA Cc1ccc(Cl)c(OC[C@@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1 15671396 HIGBVHBBSIOBLB-IBGZPJMESA-N 406.913 5.029 0 50 HKAA C[C@H]1CN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)C[C@@H](C)O1 16392505 AEJAAUXZESWESW-OKILXGFUSA-N 415.320 5.458 0 50 HKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C=CC[C@]34C)[C@@H]12 257348582 HCSAGHQZCLFKJB-WFYNVKTDSA-N 410.730 8.910 0 50 HKAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)c(Cl)c1 678809 YLBDNYWFCVUADE-UHFFFAOYSA-N 401.318 5.372 0 50 HKAA O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(Cl)cc1 752759 HKKGLBJPWZBGLM-UHFFFAOYSA-N 416.843 5.031 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(F)cc1 1169854 JKCKARIXXFAQEF-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)[C@@H](C(=O)O)C1 2737938 ORUIPQJEEHPSAB-MOPGFXCFSA-N 412.555 5.628 0 50 HKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1 2764859 NHBCPTMNGUCYBE-PKTZIBPZSA-N 419.544 5.727 0 50 HKAA Cc1ccc(C(=O)[C@@H](OC(=O)CCC(=O)Nc2cccc(C)c2)c2ccccc2)cc1 2811671 LOYUTPJWBXIAFB-SANMLTNESA-N 415.489 5.190 0 50 HKAA Cc1ccc(SCC(=O)Nc2nnc(CSc3ccc(C)cc3)s2)cc1 2844464 FZYMRAVGRDELHN-UHFFFAOYSA-N 401.582 5.178 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)cc1 2885079 LLDBTPYNJDYABC-UHFFFAOYSA-N 406.913 6.142 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc3c(c2)OCO3)cc1 4438537 ALAGMANZMPMQEH-CVDCTZTESA-N 404.853 5.311 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2C[C@H]1C 5948079 IVSLYVGOMOBTLV-OAHLLOKOSA-N 422.575 5.740 0 50 HKAA Cc1cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3c3ccccn3)ccc2o1 11668269 IZDLNHVWLMJXPE-VWLOTQADSA-N 407.473 5.405 0 50 HKAA CSc1ccccc1NC(=O)N1CCC[C@H](C(=O)c2cccc(OC(C)C)c2)C1 12718693 XSEFGBPHLSYTBP-SFHVURJKSA-N 412.555 5.323 0 50 HKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 17082449 PEOHWJLBZQXSDA-CALCHBBNSA-N 402.494 5.076 0 50 HKAA CC(C)(C)C1CCC(CC(=O)Nc2nnc([C@H]3CCCO3)s2)(n2cccc2)CC1 888103905 IZTBAZRYDLTCKV-PSCUFVCCSA-N 416.591 5.152 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@H]4C[C@H]4c4cccc(F)c4)c3)n2)s1 1775978116 ZTRIUSAEKOADPH-OALUTQOASA-N 419.481 5.655 0 50 HKAA CCCN(C)CC(C)(C)COC(=O)c1cnn(-c2ccc(C)c(Cl)c2)c1C1CC1 1875357518 KGRGKGBIHVTSOB-UHFFFAOYSA-N 417.981 5.236 0 50 HKAA C[C@@]12C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 629966 AWDPARDQOMRTRR-KNMGBQSGSA-N 415.492 5.627 0 50 HKAA CCc1cccc(C)c1NC(=O)c1cccc(C(=O)Nc2c(C)cccc2CC)c1 663196 ZUGMDBIAYZFLTP-UHFFFAOYSA-N 400.522 5.933 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 860542 VOXVEABJZITXAJ-UHFFFAOYSA-N 412.518 5.245 0 50 HKAA COc1ccc(N[C@@H]2C[C@H](C)N(C(=O)c3ccccc3)c3ccc(OC)cc32)cc1 985683 IAVRDEASBJAPMB-GAJHUEQPSA-N 402.494 5.296 0 50 HKAA O=C(/C=C/c1ccc(Br)cc1)Nc1nc(-c2ccc(F)cc2F)cs1 1114097 LLKLPBQUSJXYTC-FPYGCLRLSA-N 421.266 5.503 0 50 HKAA O=c1/c(=C/c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2nc3ccccc3n12 2472335 XOPMNKPKFAWRLU-ZDLGFXPLSA-N 413.285 5.024 0 50 HKAA Cc1cccc2c(C(=O)Oc3ccc(Cl)cc3)cc(-c3ccc(Cl)cc3)nc12 2577069 PKDCMTWIZPTWKJ-UHFFFAOYSA-N 408.284 6.736 0 50 HKAA Cc1ccc(Cl)cc1NC1=C2CCCCC=C2N(c2cc(Cl)ccc2C)C1=O 4697937 WZGOKKLLDGIDRF-UHFFFAOYSA-N 413.348 6.781 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 5101205 GIYJZHCECZSXMI-UHFFFAOYSA-N 406.913 6.142 0 50 HKAA CCOc1cc2c(cc1OCC)[C@H](c1ccc(C)c(Br)c1)CC(=O)N2 6819459 WXJNWJIEPBOCKI-AWEZNQCLSA-N 404.304 5.029 0 50 HKAA O=C(O)C[C@@H](NC(=O)c1cc(Cl)ccc1Cl)c1ccc(OC2CCCC2)cc1 12429069 GCXBAQOKJFLUBA-LJQANCHMSA-N 422.308 5.261 0 50 HKAA COc1ccc(-c2nc(CN3CCC(c4ccncc4)CC3)c(C)o2)c2ccccc12 12434477 RIFFFWLZPMIFPT-UHFFFAOYSA-N 413.521 5.586 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(Cc3ccc(F)cc3)C2)cc1 12714668 WQSFMQJEVSVKDF-NRFANRHFSA-N 418.512 5.352 0 50 HKAA c1ccc(COc2ccc(CN3CCN4CCC[C@H]4[C@H]3C3CCCCC3)cc2)cc1 22078121 HEEBMNBDQIYJIB-RRPNLBNLSA-N 404.598 5.495 0 50 HKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCN(Cc2cccnc2)CC1 22851276 JYYXJMYNOQHEOM-UHFFFAOYSA-N 424.548 5.030 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)ccc21 43028061 CCPMAALZHMJSHK-IZLXSDGUSA-N 415.625 6.043 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1noc(-c2cccc(F)c2)n1 2325852915 YCQQXVYTVZSDFN-UHFFFAOYSA-N 402.381 5.061 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2 722379 NLLNNXYKYPLARY-CYBMUJFWSA-N 400.544 5.118 0 50 HKAA CC(C)(C)Oc1ccc(C(=O)N(Cc2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)cc1 892515 VGBUXZADYBIEFU-OAQYLSRUSA-N 413.533 5.603 0 50 HKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3cccc(C)c3)n2CC)cc1 1077034 KLKPQPXOHXOZET-KRWDZBQOSA-N 408.571 5.518 0 50 HKAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 1141418 RUVSDHQPXGTTNQ-RTBURBONSA-N 418.562 5.438 0 50 HKAA CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc(Cl)c1O[C@@H](C)CC 1161574 HNRBCWQLPQHVFI-QCUKBLKESA-N 414.889 5.013 0 50 HKAA CCc1ccc(Oc2coc3cc(OC(=O)c4ccccc4Cl)ccc3c2=O)cc1 1775114 ZYGMAWPJDZFXTO-UHFFFAOYSA-N 420.848 6.020 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)C(c1ccccc1)c1ccccc1 2222485 YIKBLFOPWRALIO-UHFFFAOYSA-N 422.459 6.405 0 50 HKAA O=C(Nc1nc(SCc2ccc(F)cc2)ns1)C12CC3CC(CC(C3)C1)C2 4581379 YICSCMIBAHLNNP-UHFFFAOYSA-N 403.548 5.124 0 50 HKAA Cc1c(C(=O)OCCc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4911162 BLXXASMZUXUGCJ-SFHVURJKSA-N 407.897 5.289 0 50 HKAA COC(=O)c1c(NC(=S)N2C[C@@H](C)C[C@H](C)C2)sc(C)c1-c1ccccc1 6824926 JGYIJZPXUWZBEX-KBPBESRZSA-N 402.585 5.185 0 50 HKAA 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 14164617 ZXERDUOLZKYMJM-ZWECCWDJSA-N 420.634 5.114 0 50 HKAA fda O=C(CCc1ccccc1)Nc1nnc(SCc2ccc(Cl)cc2Cl)s1 17016549 PSUGGUPTLVDAIK-UHFFFAOYSA-N 424.378 5.709 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC(Oc4cccc(F)c4)CC3)c(C)o2)cc1 20203854 ONNCYYJAFYDTRU-UHFFFAOYSA-N 410.489 5.231 0 50 HKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101888892 GHQBARKLLMRQPO-ZNOIYHFQSA-N 414.299 5.167 0 50 HKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)c(OC)c1 263584824 BHPWJIOKKPKURF-FQEVSTJZSA-N 412.489 5.181 0 50 HKAA biogenic Cc1cccc(CN(CCC(=O)O)C(=O)OCC2c3ccccc3-c3ccccc32)c1 309574854 ILFHTKDFMFVSHT-UHFFFAOYSA-N 415.489 5.221 0 50 HKAA O=C(NCc1ccc(Cl)cc1)c1ccc(Oc2cccc(Cl)c2Cl)nn1 1875268321 VFFJYQOERKJHOF-UHFFFAOYSA-N 408.672 5.159 0 50 HKAA O=C(CN1CCCCC1)N1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31 626313 SECLFHLRLDATTQ-VWLOTQADSA-N 419.613 5.395 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cncc(Br)c1 977576 RQVNDJUUAHGNAS-UHFFFAOYSA-N 410.296 5.373 0 50 HKAA CCOc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3OC)sc2c1 1175020 SFHOONAPJTUHCR-UHFFFAOYSA-N 408.932 5.088 0 50 HKAA Cc1cc(NC(=O)c2cccc(Br)c2)ccc1NC(=O)c1ccccc1 1207830 VRIOXYYMDJZUMC-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2066644 PYNOILLHGJPYKW-UHFFFAOYSA-N 402.563 5.770 0 50 HKAA CCOc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3C=C2[N+](=O)[O-])cc1OCC 2191685 MIFCNUVHGHFFFY-IBGZPJMESA-N 410.253 5.542 0 50 HKAA CCOC(=O)[C@H](Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccccc1 2552225 VQWAFLYVJQVBPH-HSZRJFAPSA-N 418.420 5.282 0 50 HKAA CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nc(-c2ccccc2)cs1 2745846 BETOUEBRQCYTKQ-MRXNPFEDSA-N 411.577 5.929 0 50 HKAA Brc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)c1 4661970 BGAHSEUJPBDBFE-IFMALSPDSA-N 405.295 5.691 0 50 HKAA CSc1ccc2cc(CN[C@@H]3CCOC3)c(OCc3ccccc3Cl)nc2c1 12217508 LBUMBEZGIIYPBD-GOSISDBHSA-N 414.958 5.068 0 50 HKAA Clc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@@H]3[C@H](c4ccccc4)N23)cc1 34862136 LYDNKZCLCAPWHA-FPEVGPDVSA-N 423.741 6.030 0 50 HKAA CC(C)(C)c1cc(Br)c(I)c(Br)c1 63339626 CYKKRWMEGQTKIG-UHFFFAOYSA-N 417.910 5.114 0 50 HKAA C[C@H]1CC[C@@]2(NC1)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 118917292 KWVISVAMQJWJSZ-FZTBIMHXSA-N 413.646 5.287 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3cccnc3)C[C@@H]21 169689919 LLRGCXNJMOOSRO-REWPJTCUSA-N 405.885 5.376 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350356 WLHQSAYHIOPMMJ-UMUIBFEKSA-N 401.679 6.326 0 50 HKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(=O)C1CC1 629360 XZDPDAYETUPZRM-HXUWFJFHSA-N 401.462 5.028 0 50 HKAA O=C(Cc1ccc(Br)cc1)OCC(=O)c1ccc(-c2ccccc2)cc1 1174728 NNXYAHJRCOOCIW-UHFFFAOYSA-N 409.279 5.085 0 50 HKAA CCOC(=O)c1cc(CC)sc1NC(=O)OCC1c2ccccc2-c2ccccc21 2029501 NTPFMIPOGZJWEO-UHFFFAOYSA-N 421.518 5.848 0 50 HKAA CCCCOc1ccc(NC(=O)CSc2nc3cc(Cl)ccc3s2)cc1 2210478 MZDBTJOASLUKQP-UHFFFAOYSA-N 406.960 5.859 0 50 HKAA Cc1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)c4c2N(C(=O)C4=O)C3(C)C)cc1 2439029 CZZQTMAZZZXCOL-UHFFFAOYSA-N 420.559 5.639 0 50 HKAA O=C(N[C@H](Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)c1ccco1 3010961 NDLZAGWLZPLJBG-LBPRGKRZSA-N 402.492 5.125 0 50 HKAA Fc1ccc(N2N=C(c3ccc(Br)cc3)C[C@@H]2c2cccs2)c(F)c1 4010541 ARXBGQUOKCNDGP-GOSISDBHSA-N 419.294 6.145 0 50 HKAA Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3cc(Cl)ccc3n2)c(C)c1 6613384 HIQIMNWLCJFWLI-UHFFFAOYSA-N 401.897 5.497 0 50 HKAA CCCC[C@H](CC)COC[C@H](C)CO[C@H](COC[C@@H](CC)CCCC)CN(C)C 6778719 OXQSXJOQFXUCQG-QORCZRPOSA-N 415.703 6.035 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccc(C)cc3)CC2)c1 12031669 SDUQZNYFIVZBNB-UHFFFAOYSA-N 414.549 5.521 0 50 HKAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCc2ccccc2OC)c1 12079655 JEMKCBMLDRCJQB-UHFFFAOYSA-N 402.469 5.348 0 50 HKAA Cc1n[nH]c(C)c1CCN(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 20204033 UUFHTADOTQLUNF-UHFFFAOYSA-N 405.590 5.149 0 50 HKAA CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O 59735702 DBUNRZUFILGKHP-UHFFFAOYSA-N 420.461 5.270 0 50 HKAA endogenous,in-man CCc1nccc(CN2CCOc3c(O)cc(-c4csc5ccccc45)cc3C2)n1 67982065 KEHOTLQQDZZBGD-UHFFFAOYSA-N 417.534 5.021 0 50 HKAA c1ccc([PH](CCC[PH](c2ccccc2)=c2cccc[cH-]2)=c2cccc[cH-]2)cc1 1481398647 MCWCSRKWJDEAFP-UHFFFAOYSA-N 414.469 6.358 0 50 HKAA O=C(COc1ccccc1Cl)N(Cc1cccc2ccccc12)c1ccccn1 1857798729 KKUHDROQJDBECX-UHFFFAOYSA-N 402.881 5.500 0 50 HKAA C[C@H](COCc1ccccc1)NCc1ccccc1-c1ccc(Cn2cccn2)cc1 1875325865 VRSFMFJCUDMGOG-JOCHJYFZSA-N 411.549 5.293 0 50 HKAA CC(C)(C)Cc1noc2ncc(C(=O)N3CCCC[C@H]3c3ccc(Cl)cc3)cc12 1875347481 VPAIVXKACXOUMK-FQEVSTJZSA-N 411.933 5.832 0 50 HKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2 832693 ZNASCFNVWPEJQA-UHFFFAOYSA-N 414.552 5.622 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)c1 1166643 GEEZYBHCQNNGFG-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA CCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3OC)n2)s1 1178929 HQAZHPIIBRDEJY-UHFFFAOYSA-N 408.936 5.329 0 50 HKAA CC(C)COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1207195 DBODEGZNJJCAFD-UHFFFAOYSA-N 422.912 5.879 0 50 HKAA CCN(CN(CC)c1ccc(Br)cc1)c1ccc(Br)cc1 2968474 UTVAUCPOFZEKOR-UHFFFAOYSA-N 412.169 5.522 0 50 HKAA CC[C@H](OC(=O)c1cc(-c2ccc(C)cc2)nc2c(C)cccc12)C(=O)c1ccccc1 4520417 GJQQGEUJOZBGAW-VWLOTQADSA-N 423.512 6.337 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1 5073977 GZJMWOJCEITGHL-JOCHJYFZSA-N 415.295 6.497 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c(C)c1 6203657 NGSZYDCOZFRPGO-UPVQGACJSA-N 406.888 6.338 0 50 HKAA CCn1cc(-c2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cn1 6637247 CJOPKGIBYDPGAC-UHFFFAOYSA-N 414.553 5.064 0 50 HKAA O=C(CC1=CCCCC1)N(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 14980185 ZNRWZCTZZQNZNA-XMMPIXPASA-N 409.618 5.345 0 50 HKAA Cn1c(SCc2csc(-c3ccccc3)n2)nnc1[C@H]1C[C@@H]1c1ccccc1 17083035 CPBOJWORLVIRRQ-MOPGFXCFSA-N 404.564 5.502 0 50 HKAA CCn1c(SCC(=O)Nc2c(C)cccc2C)nnc1-c1csc2ccccc12 17093263 ICUDMDGEGGLXNT-UHFFFAOYSA-N 422.579 5.527 0 50 HKAA C[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O[C@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 44076068 ATHBXDPWCKSOLE-ZRNYENFQSA-N 414.586 6.430 0 50 HKAA in-vitro O=C(CSc1nc2cc(Cl)ccc2o1)Nc1nc2cc(Cl)ccc2s1 45068075 CXHHKKLJOBBJSE-UHFFFAOYSA-N 410.307 5.475 0 50 HKAA Cc1cc(C(C)(C)C)cc(C)c1C[S@](=O)Cc1nc(-c2ccsc2)oc1C 170619632 MYIKXESBZZRLHI-MHZLTWQESA-N 401.597 6.075 0 50 HKAA 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 254772525 YGJKELZDRWFHOR-PMCREYAYSA-N 404.679 6.584 0 50 HKAA Cc1ccc(NC(=O)C(=O)Nc2ccc(C)cc2-c2ccccc2)c(-c2ccccc2)c1 642887145 QWBMNZDCGMBPCN-UHFFFAOYSA-N 420.512 6.215 0 50 HKAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1ccccc1N(C)C(=O)c1cccs1 952977298 PYRKFYIYJLYFGK-HXUWFJFHSA-N 421.566 5.423 0 50 HKAA CC[C@H](C)CN(CC)C(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12 1875317596 DUMKRQTVTFPTED-ZDUSSCGKSA-N 419.447 5.725 0 50 HKAA Cc1ccc(Br)cc1[C@@H](C)N[C@@H](C)c1cc(Br)cnc1C 2325827783 QKLISIUSDHFSAT-OLZOCXBDSA-N 412.169 5.635 0 50 HKAA O=C(OCc1csc(-c2ccc(F)cc2)n1)C(F)(F)c1cccc2ccccc12 2325852718 PSMSDLFRNHJBHZ-UHFFFAOYSA-N 413.420 5.938 0 50 HKAA COc1ccc(Cl)cc1NC(=O)Oc1c(C)cc(Cl)cc1Br 640832 ZISUXVLRSQMKBK-UHFFFAOYSA-N 405.075 5.684 0 50 HKAA Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc3c(cc12)CCCCC3 688364 CXKSXRAVFZKWKV-UHFFFAOYSA-N 406.338 5.707 0 50 HKAA Cc1ccc(OCC(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1C 1061254 VTCIYHMRGMHRQH-UHFFFAOYSA-N 420.456 5.387 0 50 HKAA O=C1N(Cc2ccccc2Cl)c2ccc(Cl)cc2[C@@]1(O)c1c[nH]c2ccccc12 1112163 JYAJRIRVAAEMRO-HSZRJFAPSA-N 423.299 5.257 0 50 HKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(Cl)cc1 1797509 HIHPVBWRSGLBFS-UHFFFAOYSA-N 404.893 6.645 0 50 HKAA Cc1c(OCC(=O)c2ccc3ccccc3c2)ccc2c(-c3ccccc3)cc(=O)oc12 2293676 XIRGCFKUDMZJKX-UHFFFAOYSA-N 420.464 6.183 0 50 HKAA biogenic CC(C)(C)[C@H]1CCc2c(C(=O)Nc3nnc(C4CCCCC4)s3)csc2C1 2749580 YUUXLJJJSPKRHF-AWEZNQCLSA-N 403.617 6.051 0 50 HKAA CCc1ccc(OCc2ccc(-c3nnc(S)n3CCCN(CC)CC)cc2)cc1 2792740 BBFKHVLIPSQQBV-UHFFFAOYSA-N 424.614 5.107 0 50 HKAA CCOc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1Br 2836789 RWVMFDNVAFGDQI-UHFFFAOYSA-N 411.708 5.363 0 50 HKAA Cc1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 3109931 MNTBOEANWBVOJR-UHFFFAOYSA-N 400.430 5.119 0 50 HKAA COc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)c1 4091154 SCOMFAPURDHZJH-CJAUYULYSA-N 414.505 5.228 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCCCC2)cc1OC 5670892 JOCYRPQDAHZIHI-IBGZPJMESA-N 412.917 5.561 0 50 HKAA O=C(C[C@H](c1ccccc1)[C@H](c1ccccc1)n1nnc2ccccc21)c1ccccc1 6829629 CWSWTONHTCZFOJ-YWEHKCAJSA-N 417.512 6.078 0 50 HKAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 9559786 CTOHUUMRNCKTAA-QGZVFWFLSA-N 423.896 5.125 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@@H](c2ccccc2)C1 15065419 HSZOAVNPTHNQRH-QGZVFWFLSA-N 410.901 5.412 0 50 HKAA C[C@@H](c1ccccc1)N(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 96839048 GJBVMGSZBTVUCZ-KRWDZBQOSA-N 401.462 5.083 0 50 HKAA CC(C)(C)c1ccc(-c2cnoc2NC(=O)c2cccc(N3CCCC3=O)c2)cc1 1875249856 GAWVIDPJYRBPAP-UHFFFAOYSA-N 403.482 5.018 0 50 HKAA Fc1ccccc1CSc1nnc(Cn2cnc3ccccc32)n1-c1ccccc1 1141215 VTIQGDVIMPGECK-UHFFFAOYSA-N 415.497 5.097 0 50 HKAA Cc1cc2nc(SCC(=O)NC(c3ccccc3)c3ccccc3)[nH]c2cc1C 1141327 OAVHBNLQLRVKTB-UHFFFAOYSA-N 401.535 5.178 0 50 HKAA O=C(COc1ccc(Br)cc1Cl)Nc1cccc(Cl)c1Cl 1171664 CWTXAOPYFWLBLO-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA COc1ccc(-c2cc(OC(=O)c3ccccc3Cl)cc3sc(=O)oc23)cc1 1827041 QZJDHXVYHOPIKY-UHFFFAOYSA-N 412.850 5.403 0 50 HKAA CCn1c2ccccc2c2cc(CNc3cc(-c4ccccc4)ccc3OC)ccc21 2489951 SKOHVROIEGRJEO-UHFFFAOYSA-N 406.529 7.102 0 50 HKAA S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CCCCC1 2810656 PWAYZNUMRILNSZ-UHFFFAOYSA-N 418.522 5.769 0 50 HKAA O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1ccccc1C(F)(F)F 2866450 MHPFSGJOBWAAAW-UHFFFAOYSA-N 412.367 5.123 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)cc1 2953034 HFMKDNMXPUBEBD-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA COc1ccccc1[C@@H]1CN(c2ccc(Br)cc2)N=C1c1cccs1 4020592 SZUPXJIIMJEMDP-KRWDZBQOSA-N 413.340 5.527 0 50 HKAA CCc1ccc(N[C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)c2ccc(OC)cc2)cc1 4709638 DDZZIYWKTWQSMB-SANMLTNESA-N 415.577 6.981 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccccc1F 4833241 NRUMSQGCGTYIJX-UHFFFAOYSA-N 403.240 5.637 0 50 HKAA COc1ccc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)c(C)c1C 11953545 SRRCXGKWCOBGGH-UHFFFAOYSA-N 421.503 5.148 0 50 HKAA C[C@H](NCc1cc2cc3c(cc2nc1-c1ccc(F)cc1)OCO3)c1nccs1 12048225 NLXPQJXXVZYSIP-ZDUSSCGKSA-N 407.470 5.077 0 50 HKAA Cc1cccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)n1 76954674 DSXLYCMBGBIQMK-UHFFFAOYSA-N 419.956 5.561 0 50 HKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2Cl)C[C@@H]1c1ccccc1 253427830 OCHACMWVMTZYGL-OAQYLSRUSA-N 410.926 5.188 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C)CCCC[C@@H]3C[C@H](O)[C@@]12O 257349559 OXXQSPWNBIFGEP-PHKHAJRTSA-N 404.679 6.584 0 50 HKAA C[C@H](C(=O)N(CCn1ccnc1)Cc1cccc(Cl)c1)c1cc2ccccc2o1 328591381 WEQPLAWQAYAECV-KRWDZBQOSA-N 407.901 5.115 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(F)cc2)cc1 856894 SUJYCHNFMXHEEH-UHFFFAOYSA-N 407.485 5.198 0 50 HKAA O=C(COc1ccccc1[C@H]1CC(=O)Nc2ccc3ccccc3c21)Nc1ccccc1 1007332 KANZTWVDYNMMEF-JOCHJYFZSA-N 422.484 5.331 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc2ccccc12 1174849 BCNIDSADRXXCLZ-UHFFFAOYSA-N 423.497 5.775 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc4c(c3)OCCO4)cc(C(F)(F)F)c12 2733957 SJUSLRVVWSDEBF-UHFFFAOYSA-N 411.383 5.186 0 50 HKAA Cc1sc2ncn3nc(-c4cccc(COc5ccccc5Cl)c4)nc3c2c1C 2808240 COQICORFFGYTKP-UHFFFAOYSA-N 420.925 5.855 0 50 HKAA CCOC(=O)c1c(NC(=S)N[C@@H](C)c2ccncc2)sc2c1CCCCCC2 2853107 UNCIDJRIZJHXAE-AWEZNQCLSA-N 417.600 5.026 0 50 HKAA Brc1ccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)cc1 4948526 IZSSHLVVIGJLQS-RBNVVWFDSA-N 403.323 6.470 0 50 HKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1 5050338 NPMUOLZCKWSOGS-UHFFFAOYSA-N 400.522 5.504 0 50 HKAA Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NCc1c[nH]nc1-c1ccccc1 12442236 BFBMFHMYTFBDHA-JOCHJYFZSA-N 411.553 5.374 0 50 HKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(-c4ccccc4Cl)o3)CC2)c1 16662675 SMLIBCBYTCCMDE-UHFFFAOYSA-N 420.862 5.941 0 50 HKAA Cc1cc(N2CCCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1 17013135 GXOLFADFILIGMK-UHFFFAOYSA-N 420.492 5.302 0 50 HKAA CC(=O)N1CCC(N[C@@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1 825533954 MEKRHULCOKGYIL-GBNFJBHKSA-N 415.021 5.167 0 50 HKAA CCN(CC)Cc1cccc(NC(=O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1 1875357403 FSONHWWOJOEUNM-UHFFFAOYSA-N 410.602 6.081 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2 1214186 PDSFNSBIMMYJPS-UHFFFAOYSA-N 410.495 5.123 0 50 HKAA CC(C)Oc1ccc(CNCC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1 1905904 BFBBBRZBSPKHTI-DEOSSOPVSA-N 403.522 5.514 0 50 HKAA biogenic COc1ccc(-c2csc3ncn(Cc4ccc(Cl)c(Cl)c4)c(=O)c23)cc1 1911949 QOVWCLLIQBQVLD-UHFFFAOYSA-N 417.317 5.489 0 50 HKAA CCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2058209 JRZUYPLYWKSCCV-UHFFFAOYSA-N 410.297 5.358 0 50 HKAA COc1ccccc1[C@H](CC(=O)Nc1ccccc1C)c1ccc(OC(C)C)cc1 2840855 QDXNAFKDYPUEPC-HSZRJFAPSA-N 403.522 5.952 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3cccc(C)c3n2)c(C)c1 2867679 XHIRBVYDKZTKON-UHFFFAOYSA-N 409.489 5.178 0 50 HKAA O=C(Nc1ccc(N2CCCC2)cc1)c1ccc(-c2cc3ccccc3oc2=O)cc1 2885070 ISXAPRBPJONPOZ-UHFFFAOYSA-N 410.473 5.313 0 50 HKAA C[C@H]1C[C@@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1 2981061 FCOANDILHCHPAI-KSFYIVLOSA-N 421.338 6.041 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(OC)cc3)=NN12 4854173 BQKCJKCJYJBMRE-ICSRJNTNSA-N 401.304 5.127 0 50 HKAA Cc1cc(C)cc(C(=O)Nc2c(C(=O)Nc3ccccc3F)oc3ccccc23)c1 5035396 ZTRUAXGGEQZUAV-UHFFFAOYSA-N 402.425 5.693 0 50 HKAA CCOC(=O)/C=C(\C)N1N=C(c2cccs2)C[C@H]1c1ccc(Br)cc1 9058336 JQBGFWVNAXPOHM-HVJHFUJKSA-N 419.344 5.129 0 50 HKAA c1ccc(C(c2ccccc2)c2noc(CN3CCC(c4ccncc4)CC3)n2)cc1 12436318 YVZUZNAARFZBLK-UHFFFAOYSA-N 410.521 5.024 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN[C@@H](C)c1cnn(-c2cccc3ccccc23)c1C 12456064 PKXSILJRENCOTL-KRWDZBQOSA-N 401.558 5.579 0 50 HKAA CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 13961076 VOKGZNRYLCILED-UHFFFAOYSA-N 401.335 5.055 0 50 HKAA COc1ccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)cc1 20617694 QHSUMNGHZXFDAB-UHFFFAOYSA-N 417.412 5.367 0 50 HKAA Clc1ccccc1-c1cncnc1[C@H]1CCCN(Cc2c[nH]c3ccccc23)C1 23129439 LHYHGXHKFQVALX-KRWDZBQOSA-N 402.929 5.658 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCS(=O)(=O)O 59725632 YUNYSWCRLRYOPO-DOFZRALJSA-N 411.608 5.136 0 50 HKAA in-vitro CC[C@H](C)C(=O)N1c2ccccc2[C@H](N(C(=O)[C@H](C)CC)c2ccccc2)C[C@H]1C 167925252 WYDOYBRGEXKRFI-UECWXEIQSA-N 406.570 5.978 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257349692 QIHXSWPLWOYYST-WAAMFEFQSA-N 402.663 6.648 0 50 HKAA O=C(c1cccc(F)c1)N1N=C(c2ccco2)C[C@H]1c1ccccc1Br 328599968 UZYJUGZHGPZZRV-SFHVURJKSA-N 413.246 5.173 0 50 HKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@H]2c2cccs2)cc1F 1857798448 HGRKYIIBORAIQW-IAGOWNOFSA-N 419.477 5.915 0 50 HKAA O=C1c2ccccc2N[C@@H](c2nccc3cc(Cl)ccc23)N1CCc1cccs1 2325867268 PRMDHHGPQSHHKL-JOCHJYFZSA-N 419.937 5.759 0 50 HKAA Cc1ccc2nc(Nc3cccc(C(=O)N4CCCC4)c3)nc(-c3ccccc3)c2c1 1053094 MVIBYSISWBKDML-UHFFFAOYSA-N 408.505 5.585 0 50 HKAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1Br 1071153 CDMMJXAJMWHDMI-UHFFFAOYSA-N 407.267 5.187 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2sc3ccccc3c2Cl)c1 1143167 CBLCDVAHZKLXJA-UHFFFAOYSA-N 407.322 6.199 0 50 HKAA CC1=C(OC(=O)c2ccc(Br)cc2)C(C)(C)[C@H](c2ccccc2)OC1=O 1183016 PBQPLSPJDGTYCC-SFHVURJKSA-N 415.283 5.204 0 50 HKAA Cc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 1807311 NTXUYLRSOUPCMH-UHFFFAOYSA-N 404.514 5.132 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 2122055 SDTSLUHRVPMDSS-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA aggregator CCC(=O)N(CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)C[C@H]1CCOC(C)(C)C1 4029696 GKDKSIREVZNNIU-HFZDXXHNSA-N 415.618 5.347 0 50 HKAA biogenic COc1ccc(-n2ncc([C@@H](C)NCc3ccc(OC)c4ccccc34)c2C)cc1 11998251 QTWGNFKCFSXUCD-QGZVFWFLSA-N 401.510 5.202 0 50 HKAA Cc1cccc(-c2ccccc2C(=O)N2CCC[C@@](CO)(Cc3ccccc3F)C2)c1 12094610 MVVINJZBDWQABJ-HHHXNRCGSA-N 417.524 5.259 0 50 HKAA O=C(N[C@H](NCCc1ccccc1)C(Cl)(Cl)Cl)c1cccc2ccccc12 15660071 OGFMYUMMABBOAC-FQEVSTJZSA-N 421.755 5.098 0 50 HKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc21 20604024 DWHJGMPNPBGVKD-SNVBAGLBSA-N 409.433 5.119 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346707 SJZZRXMQSAXCFD-WACHEZHQSA-N 418.662 5.763 0 50 HKAA COc1ccccc1[C@@H]1C2=C(O)N(C(C)=O)CC2=Nc2cccc3c2c1cn3C(C)C 409414156 PLFLSIQXPJVJTC-QFIPXVFZSA-N 415.493 5.081 0 50 HKAA COc1ccc(-c2nc(C)sc2CC(=O)Nc2ccc(-c3ccccc3)cn2)cc1 1875305513 USGZTDOFURPPPV-UHFFFAOYSA-N 415.518 5.370 0 50 HKAA CC(C)(C)OC(=O)C1(c2noc([C@H](CC3CCCCC3)c3ccccc3)n2)CCC1 1875343674 QJVFYBIFCKLLHW-HXUWFJFHSA-N 410.558 5.935 0 50 HKAA CCCCN(C)c1ncc(Cl)c(C(=O)N2CCCC[C@H]2c2cccc(C)c2C)n1 1875346850 NTIJZBCQIYHLEX-FQEVSTJZSA-N 414.981 5.351 0 50 HKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cc3ccccc3cc2OC)c1 1180064 JDBKSSZGSRUEOU-AWEZNQCLSA-N 408.523 5.194 0 50 HKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2ccccc2Cl)s1 1751115 JFAXRKZMRCYBSD-SOFGYWHQSA-N 423.752 6.346 0 50 HKAA CCOc1ccc(-c2cc(C(=O)NCCCc3ccccc3)c3ccccc3n2)cc1 2093118 HLQWSYOTDQRKKT-UHFFFAOYSA-N 410.517 5.663 0 50 HKAA Cc1ccc(-c2noc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)n2)cc1 6016983 TYZNKDPOFTTWPU-UHFFFAOYSA-N 424.529 6.394 0 50 HKAA COc1ccc(OC)c(CN2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 19147378 VXSKABYVBLTTMR-KRWDZBQOSA-N 411.933 5.127 0 50 HKAA C[C@H]1Cc2cccc3c(=O)c(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cn1c23 33089097 ZYTMVDVENOLUFG-JTQLQIEISA-N 406.791 5.043 0 50 HKAA CC(C)(C)OC(=O)[C@H](N)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 34309850 VVIZBZVUAOGUBQ-HSZRJFAPSA-N 419.590 5.381 0 50 HKAA Cc1cccc2c1/C(=C1\c3ccccc3C(=O)c3cccc(C)c31)c1ccccc1C2=O 101665504 JZJAAPULINRLRZ-BYYHNAKLSA-N 412.488 6.400 0 50 HKAA O=C(c1ccccc1)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]12C(=O)c1cccc3cccc2c13 169621008 TUYCVRTUFAKYRA-NLJOTIRTSA-N 408.884 6.224 0 50 HKAA Cc1ccc2c(CN[C@H](c3ccccc3)c3nc4ccccc4n3C)ccc(O)c2n1 170616909 SLRZRXOQDCAKEB-XMMPIXPASA-N 408.505 5.015 0 50 HKAA Cc1ccc(I)cc1C(=O)c1ccc(-c2ccccc2)s1 214496146 SVKDOCSCNPQPLS-UHFFFAOYSA-N 404.272 5.559 0 50 HKAA C[C@@H]1CC[C@@]2(NC1)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 250898577 KWVISVAMQJWJSZ-IEYGKPMNSA-N 413.646 5.287 0 50 HKAA endogenous,in-man Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@@H]3C[C@@H]3c3cccc(F)c3)n2)cc1 1775976364 LOLCMQQZBXBFNW-NHCUHLMSSA-N 413.452 5.593 0 50 HKAA Cn1ccnc1[C@@H](Nc1cc(C(F)(F)F)nc2ccccc12)c1ccccc1F 1875391813 ZAQCNFWGXCFDLH-IBGZPJMESA-N 400.379 5.328 0 50 HKAA O=C(N[C@H](c1ccccc1Cl)C1CCCCC1)c1nnc2c(F)cccc2c1O 2325842142 PMXZBHWQTJDYEB-SFHVURJKSA-N 413.880 5.179 0 50 HKAA Cc1cccc(NC(=O)c2ccc(O[C@@H](C)C(=O)Nc3ccc(F)cc3)cc2)c1C 938035 HPPCRCUTVJXSOT-KRWDZBQOSA-N 406.457 5.101 0 50 HKAA Cc1ccccc1-c1cc(C(=O)Nc2ccc(Br)cc2)c2ccccc2n1 995710 GUHRTRUIIQFWBK-UHFFFAOYSA-N 417.306 6.225 0 50 HKAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3ccc(CC)cc3)coc2c1 1775087 WTKWVQHPMKUXTJ-HXUWFJFHSA-N 410.466 5.258 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 2223529 IVAVQIDQJQHEGD-UHFFFAOYSA-N 419.531 5.104 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1-c1ccccc1 2842123 IWVPIUOXBLJPOH-UHFFFAOYSA-N 413.329 5.985 0 50 HKAA CC1CCN(c2ccccc2NC(=O)c2cc(Br)ccc2Cl)CC1 2850535 ZYNZKCWSUZOJOP-UHFFFAOYSA-N 407.739 5.591 0 50 HKAA Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1 2986435 OQLXKSYBKGUAAS-ZRDIBKRKSA-N 423.299 6.762 0 50 HKAA C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 4257772 SZTJLRNMFJKQDZ-GMAHTHKFSA-N 419.322 5.866 0 50 HKAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910963 MDEIQOJLELEDEK-FXCLAUTBSA-N 407.554 5.879 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1c2ccccc2Sc2ccccc21 8868225 UMHQWRMZPPFGGZ-ZDUSSCGKSA-N 416.329 6.590 0 50 HKAA Cc1ccc(-c2cncnc2[C@@H]2CCCN(C(=O)/C(F)=C/c3ccccc3)C2)cc1 12156668 VBEWBOLLHZJVEC-VLDJDNEVSA-N 401.485 5.169 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 17265297 QQBXUXSEJFZPRZ-IEBWSBKVSA-N 405.723 5.772 0 50 HKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C3CC3)nn(-c3ccccc3)c2n1 20615413 DCXFGVWPWLRTQR-UHFFFAOYSA-N 409.411 5.992 0 50 HKAA Cc1noc(C)c1[C@@H]1CCCN1C(=O)c1c(-c2c(F)cccc2Cl)noc1C 33269847 BDRQRAKKUHLRGM-HNNXBMFYSA-N 403.841 5.025 0 50 HKAA CCCC[C@@H](CC)C[Si](C[C@H](CC)CCCC)(c1ccccc1)c1ccccc1 169818762 PESGAKWXIKMFBD-CLJLJLNGSA-N 408.746 7.682 0 50 HKAA CC(C)c1ccc(C2(C(=O)OCc3ccc(OCC(F)(F)F)nc3)CCCC2)cc1 1875343879 XOIONEKKZSBSJC-UHFFFAOYSA-N 421.459 5.701 0 50 HKAA CC(C)[C@H]1C[C@@H](CNC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CCO1 1875357628 OKKLBDMEZNEBCP-WMZHIEFXSA-N 414.977 5.176 0 50 HKAA Cc1ccc(NC(=O)N(C)C2CCCCC2)cc1NC(=O)N(C)C1CCCCC1 640557 WOQIVVAVKQBONX-UHFFFAOYSA-N 400.567 5.588 0 50 HKAA COc1ccc(OC)c(/C=C/c2ccc(NC(=O)Nc3ccccc3Cl)cc2)c1 642740 PMSKMROGBRLPOR-JXMROGBWSA-N 408.885 6.172 0 50 HKAA CCOc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccncc2)cc1 663925 ORCSMCTXCFEEFM-UHFFFAOYSA-N 406.486 5.159 0 50 HKAA COc1cc(OC)c(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl 912822 BWZYZHNMIOYBFA-UHFFFAOYSA-N 407.253 5.226 0 50 HKAA CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N1 1108123 MPCYBPNOLBTPOA-UHFFFAOYSA-N 423.516 5.199 0 50 HKAA CCOc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C 1162470 LCAPKYLMHRMJOK-UHFFFAOYSA-N 414.383 5.372 0 50 HKAA O=C(Nc1ccccc1Cl)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 1748800 YDQKBZPHHYEQAV-SANMLTNESA-N 411.932 6.894 0 50 HKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4c(F)c(F)c(F)c(F)c4F)nc3c2)cc1 2972952 VVOGHIDQBHGFJO-UHFFFAOYSA-N 418.321 5.751 0 50 HKAA CCOc1ccccc1OCCOCCOc1c(Cl)cc(Cl)cc1Cl 2983850 UDQIMEOCWZLGBJ-UHFFFAOYSA-N 405.705 5.520 0 50 HKAA CCCOc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(Br)cc1 2988463 OKUSZXYNBFENSF-UHFFFAOYSA-N 402.210 5.509 0 50 HKAA O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2cccc(Cl)c2)cc1 6974507 VSGALZDSXQXHMO-JAIQZWGSSA-N 421.811 5.043 0 50 HKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccccc2OC)s1 8770172 BZSPITWPULYJTI-CQSZACIVSA-N 412.515 5.283 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(CCc3ccccc3)C2)cc1 11716676 SACPUGFUCFFRTQ-QHCPKHFHSA-N 414.549 5.255 0 50 HKAA Cc1ccc2c(c1)cc(CN[C@@H](C)c1ccco1)c(=O)n2Cc1ccccc1Cl 14963679 ONGMAPHCQPDXKI-KRWDZBQOSA-N 406.913 5.455 0 50 HKAA Cc1ccccc1C1=N/C(=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)C(=O)O1 17086172 OVWMXMPYCATCLO-XSFVSMFZSA-N 417.848 5.212 0 50 HKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4ccc5c(c4)OCO5)nc32)cc1 20615072 YGJHWLSSNLLWRP-UHFFFAOYSA-N 407.420 5.430 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4cnc(C)s4)CC3)cc2)c1 55060595 YGMZYWMNQYZPQC-UHFFFAOYSA-N 405.567 5.278 0 50 HKAA FC(F)(F)c1cnc(-c2noc(CSc3ccc(Cl)cc3)n2)c(Cl)c1 263640061 VKUYHWILHPDUPJ-UHFFFAOYSA-N 406.216 5.750 0 50 HKAA C[C@H]1c2cc(F)cc(F)c2CCN1C(=O)C12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2 468897757 HGJVBFRYGDXGND-OJSIAMRESA-N 413.430 5.559 0 50 HKAA CC1(C)CN(C(=O)c2ccc3ncccc3c2)C[C@@H](c2cccc(C(F)(F)F)c2)O1 497854965 YIFDISNBBGKJKI-FQEVSTJZSA-N 414.427 5.246 0 50 HKAA COc1cccc2c(NCc3cc(Cl)ccc3Oc3ccc(C)c(C)c3)ccnc12 1776005049 YXWILIPFZOMIEF-UHFFFAOYSA-N 418.924 6.918 0 50 HKAA O=C(Nc1sc([C@H]2C[C@@H]2c2ccccc2)nc1-c1cccs1)c1ccccc1 1857798874 DXRQMYZXQSTBPB-MSOLQXFVSA-N 402.544 6.395 0 50 HKAA CC(C)c1noc(CC2CCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)CC2)n1 2325874909 AZFPBNGATUSAAV-UHFFFAOYSA-N 421.328 5.076 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(Br)cc1 634641 SPTQAQVOUQHXEP-UHFFFAOYSA-N 409.642 5.457 0 50 HKAA Cc1ccc(C)c(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1 983531 HBCGKWXXDNPEJK-UHFFFAOYSA-N 417.456 5.510 0 50 HKAA c1ccc(-n2c(SCc3nc4ccccc4s3)nnc2-c2ccncc2)cc1 1454304 GIAIJRJPPCSYOA-UHFFFAOYSA-N 401.520 5.231 0 50 HKAA CCCCCC[C@H](C)OC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(C)c1)C2=O 2062883 YXYYFHIDZGRDIW-SFHVURJKSA-N 407.510 5.620 0 50 HKAA Cc1cc(C)c(NC(=O)c2c(Oc3ccc(F)cc3)nc(C)c(Cl)c2C)c(C)c1 2192404 RTJZIRATLBTTSJ-UHFFFAOYSA-N 412.892 6.461 0 50 HKAA CCc1c(C)sc2ncn3nc(-c4ccc(COc5ccc(F)cc5)o4)nc3c12 2791247 BPDIGHZXFGRUFZ-UHFFFAOYSA-N 408.458 5.188 0 50 HKAA CCCCCCC(=O)N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl 2923643 XFZJTWISSZDBRZ-GOSISDBHSA-N 401.765 6.035 0 50 HKAA Cc1ccc(C)c(N2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1 8854830 UNELMGUYQOCWST-HTHTTXKWSA-N 418.474 5.317 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC2=CCCCC2)c(F)c1 12192314 UOFFUSSGNQHSLD-AREMUKBSSA-N 418.512 5.680 0 50 HKAA O=C(Nc1ccc(Cl)cc1F)c1cccc(C(=O)Nc2ccc(Cl)cc2F)n1 13895378 KGRMLBMRVBTAHZ-UHFFFAOYSA-N 422.218 5.171 0 50 HKAA Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNC(=O)CCc3cc(Cl)no3)cc12 82107913 DKCXQKLKEQNZKW-UHFFFAOYSA-N 411.864 5.173 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3c2ccncc2)cc1 100666068 UIUHDAFCHYHAAU-FPOVZHCZSA-N 414.267 5.770 0 50 HKAA O=C(NCc1ccco1)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)C12CCCCC2 169772714 WTNNVNFQNVGDLA-QHCPKHFHSA-N 420.553 5.171 0 50 HKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 170615050 BKRFYBAWFLEAIW-UHFFFAOYSA-N 402.686 5.271 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 254763584 NWQBDOPDVUJEGJ-YCWXJVGVSA-N 404.679 6.439 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1Cl 822815866 ACKYTRFUVKIFHX-UHFFFAOYSA-N 412.839 5.669 0 50 HKAA Cc1nn(S(=O)(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1 625404 CFGBEESATIAGFC-UHFFFAOYSA-N 413.351 5.195 0 50 HKAA COc1cc(Br)c([C@@H]2CC(=O)Nc3c2ccc2ccccc32)cc1OC 707613 NFOGOXLEMKJHFI-OAHLLOKOSA-N 412.283 5.094 0 50 HKAA COc1c(F)c(F)c(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c(F)c1F 1069002 UNRIXXUZYSANOX-UHFFFAOYSA-N 416.330 5.312 0 50 HKAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccoc1C 1114431 QBSMXVKOZTUJPA-UHFFFAOYSA-N 420.284 5.118 0 50 HKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1 1186480 HMVGNEUCOVYQOJ-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA COc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1 1186789 SBPXTKAZMHBDCF-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 1208552 QQWZIYKXAJRCQW-UHFFFAOYSA-N 414.505 6.253 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Br 1230139 OEKKYDXOADNYLA-UHFFFAOYSA-N 422.628 5.447 0 50 HKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc(Cl)cc1Cl 1911844 DZDCXMRJUBYJMG-UHFFFAOYSA-N 409.363 5.852 0 50 HKAA CSc1ccc(CNC(=O)Cn2c(-c3cccs3)cc3cc(F)ccc32)cc1 8590090 WMDCJXCXLNDNIZ-UHFFFAOYSA-N 410.539 5.547 0 50 HKAA O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 12439560 KTQRBLMUFWGJAE-RUZDIDTESA-N 415.924 5.323 0 50 HKAA O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1cccc2ccccc12 13774180 GPUSFVVGYZBTRC-PGMHBOJBSA-N 415.452 5.032 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CSc2ccccc2)s1 18115420 ILHQRESKWWJZMR-UHFFFAOYSA-N 411.339 5.781 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 19800349 RBUYCPVXWCPLLM-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA Cc1cnc(SCc2cccnc2)nc1[C@@H]1CCCN(Cc2sccc2C)C1 20855542 KKAYJNSNWDVNDE-LJQANCHMSA-N 410.612 5.222 0 50 HKAA Clc1cccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1 23634528 YGVLSHFLMGXOSG-UHFFFAOYSA-N 406.916 7.731 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 39942607 KKCUYJKFHVZXJO-BWLYYBTRSA-N 414.674 6.526 0 50 HKAA CC(C)c1cc(C(C)C)c(P(C2CCCCC2)C2CCCCC2)c(C(C)C)c1 71771840 DTSPXGRQYHLKLO-UHFFFAOYSA-N 400.631 8.829 0 50 HKAA in-vitro COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@H]12 261490482 GOBRRXZUCIHPLG-XDQZEUTQSA-N 404.591 5.386 0 50 HKAA FC(F)(F)c1cnc(CN2CCN(c3cccc4ccccc34)CC2)c(Cl)c1 263639880 MXFNCJVYNGAPJD-UHFFFAOYSA-N 405.851 5.229 0 50 HKAA Cc1sc2ncn(Cc3ccc(C(=O)OC(C)C)cc3)c(=O)c2c1-c1ccccc1 957791 AUSCJYHJFJHHSZ-UHFFFAOYSA-N 418.518 5.047 0 50 HKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2CCC(Cc3ccccc3)CC2)cc1 1181969 GVSLVRLFKGSYTJ-UHFFFAOYSA-N 412.533 5.342 0 50 HKAA Nc1c(C(=O)c2ccccc2)sc2nc(-c3ccc(Br)cc3)ccc12 1273841 YCZPOLNXGHQZHX-UHFFFAOYSA-N 409.308 5.539 0 50 HKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 2762456 ZCARTSYIWKPMKX-UHFFFAOYSA-N 415.921 5.353 0 50 HKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1cc(Cl)ccc1Cl 2782455 QOASPOKITRIEKO-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)COc2ccc3ccccc3c2)c1 2980770 VTDWRQQNLGWFAB-UHFFFAOYSA-N 410.473 5.418 0 50 HKAA CC1(C)[C@H]2CC[C@]1(C)c1c2c(C(=O)Nc2ccc3ccccc3c2)nn1-c1ccccc1 3166487 GKLCNHNCVRIBJJ-RBISFHTESA-N 421.544 6.453 0 50 HKAA Cc1c(COC(=O)[C@@H]2[C@@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 4098963 OMFRMAHOUUJSGP-LLYSFLIHSA-N 422.874 6.662 0 50 HKAA in-vitro COc1cc(CNCc2cccnc2)ccc1OCc1ccc(Cl)cc1Cl 4450518 XBHRJXYKFPPPBA-UHFFFAOYSA-N 403.309 5.266 0 50 HKAA CCCCC(=O)Nc1ccccc1C(=O)Nc1ccc(C)cc1C(=O)c1ccccc1 4746790 SJUGLYFXGDJFNO-UHFFFAOYSA-N 414.505 5.607 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1Cc1ccccc1F 12297895 IGKKJUCPPRPAIA-QHCPKHFHSA-N 405.473 5.006 0 50 HKAA Cc1c(NC(=O)CSc2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1 17359999 ZVEPJOALYHPUHH-UHFFFAOYSA-N 409.898 5.582 0 50 HKAA CC(C)CCCCCCOC(=O)[C@H]1CCCC[C@@H]1C(=O)OCCCCCCC(C)C 85221288 HORIEOQXBKUKGQ-ZEQRLZLVSA-N 424.666 7.092 0 50 HKAA O=C(NCc1nc2ccccc2n1C1CC1)c1ccc(C2SCCCS2)cc1 170595183 SYPSAWSANPZBNY-UHFFFAOYSA-N 409.580 5.170 0 50 HKAA C[C@@H](C(=O)N(CCn1ccnc1)Cc1cccc(Cl)c1)c1cc2ccccc2o1 328591382 WEQPLAWQAYAECV-QGZVFWFLSA-N 407.901 5.115 0 50 HKAA O=C(N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(F)c(F)cc1Cl 636405 IHRWSJNDLIMJPF-HXUWFJFHSA-N 411.839 5.208 0 50 HKAA COc1ccc(NC(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)cc1OC 673390 LHRVRLHUEFCGRM-UHFFFAOYSA-N 422.264 5.435 0 50 HKAA O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 1167483 FTOIGFUSNPYMAP-UHFFFAOYSA-N 414.288 6.387 0 50 HKAA O=C(Nc1nc(-c2ccccc2Cl)cs1)C(c1ccccc1)c1ccccc1 1791030 JDGPFPQRUQXZMZ-UHFFFAOYSA-N 404.922 6.234 0 50 HKAA CCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@@](C)(CC)OC3 2361558 GMJYBGSCDMLYED-JOCHJYFZSA-N 414.596 5.250 0 50 HKAA COc1ccc(NC(=O)c2cccc(COc3cccc4ccccc34)c2)cc1OC 2751551 GIWBYNROPJRVAG-UHFFFAOYSA-N 413.473 5.688 0 50 HKAA Cc1ccc(NC(=O)c2cccc(Cn3nc(C)c(Br)c3C)c2)c(C)c1 2751953 FOLLCQKFFAZWHW-UHFFFAOYSA-N 412.331 5.180 0 50 HKAA CCCCN(Cc1ccccc1)Cc1cc2oc(C)c(-c3ccccc3)c2cc1OC 2928690 CTWRCDCZSVQVJF-UHFFFAOYSA-N 413.561 7.219 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Cl)cc1Cl 2934531 UUSYARKEHSZDFF-UHFFFAOYSA-N 415.301 6.228 0 50 HKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 2987687 YYTKOUQBJQBXTN-UHFFFAOYSA-N 420.896 6.289 0 50 HKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 4652199 CVEWHOBPQRANRF-CZMIQIQISA-N 413.546 5.888 0 50 HKAA aggregator CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)c(Br)cc1OC 4755203 JRYWMQPWXNITBU-CSKARUKUSA-N 400.272 5.281 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(C(=O)c2ccc(Cl)s2)C1 11841842 PGLWRTNPKBAQMH-AWEZNQCLSA-N 408.926 5.120 0 50 HKAA CCOc1ccccc1-n1c(SC[C@H]2CCC[C@@H](C)C2)nc2ccccc2c1=O 2325866931 FHGLOASSPQYOTH-MSOLQXFVSA-N 408.567 5.703 0 50 HKAA COc1ccc(-c2c(C)oc3cc(OCc4cccc(OC)c4)ccc3c2=O)cc1 1134143 VUMJRCUPVNZVMD-UHFFFAOYSA-N 402.446 5.365 0 50 HKAA biogenic O=P(CCCc1ccccc1)(CCCc1ccccc1)CCCc1ccccc1 2173153 VNPJOKYNZNDLIO-UHFFFAOYSA-N 404.534 7.248 0 50 HKAA O=C(Nc1nnc(CSCc2ccc(Cl)cc2)s1)Nc1ccccc1F 2206098 YTWIJQAEJLNQAH-UHFFFAOYSA-N 408.911 5.408 0 50 HKAA CCCCCC(=O)N[C@@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 2702025 TULVUOUAMAEXDD-ZDUSSCGKSA-N 417.558 5.221 0 50 HKAA CCCc1ccc(-c2c(C)sc(NC(=O)c3ccncc3)c2C(=O)OCC)cc1 2761978 BFJOQBRTZUQOOW-UHFFFAOYSA-N 408.523 5.500 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccncc2)sc2c1CC[C@H](c1ccccc1)C2 2763922 YVDGRGOZIDSEHS-SFHVURJKSA-N 420.534 5.235 0 50 HKAA Cc1ccc(-c2nc(N(C(=O)C3CCCCC3)c3ccc(F)cc3)sc2C)cc1 2838766 ZAXABZSALRKOQU-UHFFFAOYSA-N 408.542 6.811 0 50 HKAA O=C(Nc1ncc(Cc2ccccc2)s1)c1ccccc1OCc1ccccc1 2876644 BQKBMRPQQQZOQT-UHFFFAOYSA-N 400.503 5.565 0 50 HKAA CCCCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1 2969128 PTTRLHZEHUJIJQ-UHFFFAOYSA-N 400.482 5.160 0 50 HKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(CSc2ccccc2)cc1 2975895 ZDIJLLDXNZEYDM-INIZCTEOSA-N 413.995 6.752 0 50 HKAA CCCc1ccc(-c2nc(NC(=O)[C@H]3CC(C)=C(C)C[C@H]3C(=O)O)sc2C)cc1 4178571 ZARRQPLROGDREJ-RBUKOAKNSA-N 412.555 5.457 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(C(c3ccccc3)c3ccccc3)s2)cc1 4865671 DGFRMOIYLMDASL-UHFFFAOYSA-N 416.506 5.371 0 50 HKAA Cc1ccccc1CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1 11661468 QQOHBFYXWGTRFZ-UHFFFAOYSA-N 401.510 5.033 0 50 HKAA Fc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1 13637198 XQRAEIQJSGHFRC-VWLOTQADSA-N 423.495 5.035 0 50 HKAA Cc1cc(C)n(-c2cccc(CN[C@@H](C)c3cnn(-c4ccc(F)cc4F)c3C)c2)n1 15062326 OARCOCZWKMLVJA-KRWDZBQOSA-N 421.495 5.112 0 50 HKAA Cc1ccc(Cl)c(OC[C@H](O)Cn2c(Cc3ccccc3)nc3ccccc32)c1 15671397 HIGBVHBBSIOBLB-LJQANCHMSA-N 406.913 5.029 0 50 HKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)n1 17094158 MLDCEPZAPPDOII-HMQXFQBYSA-N 424.888 5.179 0 50 HKAA O=C(/C=C/c1cn(Cc2ccccc2)c2ccccc12)N1C(=O)OC[C@@H]1c1ccccc1 25572683 LZMYNXHWLOJCFQ-KVACCUTFSA-N 422.484 5.423 0 50 HKAA Cc1ccc(COc2ccc(/C=C3\SC(=S)N=C3O)cc2Br)cc1 32670933 VUGOPEQLAGAKLC-SXGWCWSVSA-N 420.353 5.666 0 50 HKAA O=C1[C@H](c2ccccc2)c2ccccc2N1N(Cc1ccccc1)Cc1ccccc1 44126082 HJTFINCEJWGLIC-HHHXNRCGSA-N 404.513 5.783 0 50 HKAA O=C(CC[C@@H]1CCCN(C/C(Cl)=C/c2ccccc2)C1)Nc1ccccc1F 55060816 HPCXJOYWXBVNGV-RVPSJEOCSA-N 400.925 5.536 0 50 HKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 245256558 RLJHMEIKBAFPRX-IDZPTIGZSA-N 421.846 6.354 0 50 HKAA CCOc1cccc(=NC2CCCCC2)c2c(C)n(-c3ccc(OC)cc3)c(C)c12 254313832 ZDOYDLXGJJEPAU-UHFFFAOYSA-N 404.554 5.888 0 50 HKAA CN(C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1529181171 KOUGYVMGFVODAZ-TZRIAGMCSA-N 420.940 5.177 0 50 HKAA COc1ccc(C2=CSc3nc(-c4ccc(C)cc4)c(Br)n3N2)cc1 632934 CKTXBSHWUNCMST-UHFFFAOYSA-N 414.328 5.277 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc(F)cc1 1148056 VBQWWVITUAZSSZ-UHFFFAOYSA-N 410.518 5.320 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1)c1cc2ccccc2o1 1204476 JEVJDDAWHDPZDL-UHFFFAOYSA-N 406.800 6.286 0 50 HKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1sc2ccccc2c1Cl 2051376 GPZUMKDYAPYSPW-UHFFFAOYSA-N 405.350 6.451 0 50 HKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 2062195 DDOSLTDMXQQNGA-VWLOTQADSA-N 424.371 7.129 0 50 HKAA Cc1cccc(N2CCN(C(=O)CCCOc3ccc(Cl)cc3Cl)CC2)c1C 2083849 KODMHENZVSKOOC-UHFFFAOYSA-N 421.368 5.118 0 50 HKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1 2294572 ZIFRBLPZUZHNIQ-JPPFJDCGSA-N 411.545 6.230 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccccc2Cl)n2cnc(-c3cccs3)cc12 2529475 GQGXLMCWAQSQSL-UHFFFAOYSA-N 410.882 5.124 0 50 HKAA CCCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCC)nc2O1 2807348 ODSJKOGRCHYPFK-HXUWFJFHSA-N 408.527 5.333 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccnc3)nc2c1 2882227 PSTAYIKTAAOXRO-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)CC2)c1 4980383 CZUVZZHXNLRXNJ-UHFFFAOYSA-N 408.467 5.599 0 50 HKAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1c(Cl)cccc1Cl 8383669 SBIAMBCAQFIXRW-MFOYZWKCSA-N 423.321 5.110 0 50 HKAA O=C(c1ccc(Br)o1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccco1 8399882 OXFXMGKNXSFJIB-AWEZNQCLSA-N 419.662 5.280 0 50 HKAA Cc1ccccc1OCC(=O)Nc1ccc2nc(SCc3ccccc3)sc2c1 8673775 XYALCBZONCCXEX-UHFFFAOYSA-N 420.559 5.915 0 50 HKAA aggregator Clc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 12194465 GAEHUSRNWGAWOS-AHWVRZQESA-N 410.904 6.736 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(C)C)cc1OC 25579164 JRAZUURDSZAUTD-LAUBAEHRSA-N 421.324 5.536 0 50 HKAA CC(C)(CCCCCOc1ccccc1OCCCCCC(C)(C)C(=O)O)C(=O)O 39381781 QEKDUXGCJGGHPO-UHFFFAOYSA-N 422.562 5.787 0 50 HKAA Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1 71772167 LDLMOOXUCMHBMZ-UHFFFAOYSA-N 414.214 5.723 0 50 HKAA in-vitro C[C@H](CN(C)C)Oc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1 95918093 VOTIBLWBMGUNCK-WWDJGNSZSA-N 402.494 5.209 0 50 HKAA CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 678511 GSMRKDZWCYREBP-UHFFFAOYSA-N 421.547 5.554 0 50 HKAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1cccc(OCc2ccccc2)c1 1065296 WNXYOAYFXOGFSQ-UHFFFAOYSA-N 422.912 5.008 0 50 HKAA Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccc4ccccc4c3)o2)c1 1166148 NELGLMKSAWZPFR-UHFFFAOYSA-N 419.506 5.149 0 50 HKAA CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1 2565249 UJAWGGOCYUPCPS-UHFFFAOYSA-N 405.585 8.082 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(Cl)cc2Cl)n1Cc1ccco1 2800516 JPWCJYGZHKBJCK-UHFFFAOYSA-N 417.317 5.637 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)cc1OC 6425196 PSSNURIJGWLTFE-UHFFFAOYSA-N 419.868 5.220 0 50 HKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 9861294 BGEYRWPBJRTYAF-UHFFFAOYSA-N 415.836 6.056 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(Cc2cccnc2)CC1 12449312 OLCOWQSHMXAZTI-UHFFFAOYSA-N 410.521 5.081 0 50 HKAA Cc1csc([C@@H](C)N(C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)n1 20109585 LKXOICXKSLYJDH-QGZVFWFLSA-N 404.539 5.208 0 50 HKAA Cc1nc2sccn2c1CN1CCC[C@@H](c2[nH]ncc2-c2ccc(Cl)cc2)C1 20854258 IEVWHPWXYCKHQP-MRXNPFEDSA-N 411.962 5.127 0 50 HKAA C[C@@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253534627 GMBQZIIUCVWOCD-GESHBDCTSA-N 416.646 5.794 0 50 HKAA C[C@@H]1CC[C@@H](CNC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)Cc2ccccc21 1875352526 KJRMOQISLBAAFX-QZTJIDSGSA-N 410.521 5.063 0 50 HKAA O=C1CCc2cc(CC(=O)Nc3ccccc3SCc3ccsc3)ccc2N1 2325823888 HPRCJPBBCFFWJM-UHFFFAOYSA-N 408.548 5.106 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)COc4cccc(C)c4C)cc3)nc2c1 678711 NKSGZYNLHZVYMI-UHFFFAOYSA-N 400.478 5.692 0 50 HKAA COc1ccc(OCC(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1 985122 KITPEUDFZRICQJ-WZONZLPQSA-N 402.494 5.053 0 50 HKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 1112012 NBQJCDWGTMLJPE-UHFFFAOYSA-N 414.795 5.687 0 50 HKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)CC2=O 1156744 ZRPNMVLCUYXIQU-RPWUZVMVSA-N 409.913 5.295 0 50 HKAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1-c1ccc(C(C)(C)C)cc1 2101637 HKMVKCXIIZOSNB-UHFFFAOYSA-N 411.523 5.961 0 50 HKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N(Cc1ccccc1)c1ccccn1 2353695 XPZNDVQNNRFDNG-UHFFFAOYSA-N 415.496 6.144 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(F)cc2Cl)n1Cc1ccco1 2802792 NRIAHRBVSIPHOW-UHFFFAOYSA-N 400.862 5.123 0 50 HKAA CSc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)cc1 2903476 UEVFDJJFBSLLSB-UHFFFAOYSA-N 418.565 7.800 0 50 HKAA CC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2983940 STKVLTYTCYOZEA-INIZCTEOSA-N 412.599 5.680 0 50 HKAA O=C(CCSc1ccccc1)NCCSCc1ccc(Cl)c(Cl)c1 2988241 FICPJGNCEWNHDG-UHFFFAOYSA-N 400.396 5.525 0 50 HKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cc3ccccc3n2)c1 11663117 AKEAOFWCKNAGLI-MHZLTWQESA-N 420.516 5.000 0 50 HKAA C[C@@H](NC(=O)C1CC1)c1nnc(SCC2CCCCC2)n1-c1cccc(Cl)c1 12150542 LYGUUHNSZUIZOJ-CQSZACIVSA-N 418.994 5.180 0 50 HKAA Fc1ccccc1-n1ncc2c1CCC[C@H]2NCc1c[nH]nc1-c1ccc(Cl)cc1 12444618 VGBRVGAVQKSQOE-HXUWFJFHSA-N 421.907 5.222 0 50 HKAA Cc1ccccc1C[C@]1(CO)CCCN(C(=O)c2cccc(-c3ccc(F)cc3)c2)C1 12596584 VMHWMBUECAVXTA-HHHXNRCGSA-N 417.524 5.259 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3ccc(Cl)s3)C2)c(C)c1 15063438 KFZFWBMZRBICPA-INIZCTEOSA-N 406.979 5.349 0 50 HKAA O=C(c1ccccc1-c1ccc(F)cc1)N1CCC[C@](CO)(Cc2ccccc2F)C1 39362648 DSBMHONFFGWIDP-SANMLTNESA-N 421.487 5.089 0 50 HKAA O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC[C@@H]1c1nccs1 170627212 YLNCHOMIQWRESW-CYBMUJFWSA-N 408.367 5.548 0 50 HKAA COc1ccc([C@H](C(C)C)N2CC(O)=C(c3nc4ccccc4s3)C2=N)cc1OC 252571316 XTEIXOORPUCIFW-NRFANRHFSA-N 423.538 5.273 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254387883 YIGWOKYLCVPSEG-XASVGHFBSA-N 404.679 6.439 0 50 HKAA Cc1c(C(=O)Nc2ccc3c(c2)C2(CCCCC2)C(=O)N3)[nH]c2cc(Cl)ccc12 1875337277 VOCDTSAGWXDBFK-UHFFFAOYSA-N 407.901 5.536 0 50 HKAA O=S(=O)(N[C@H](CCc1ccccc1)c1cccc(F)c1)c1sccc1C1CC1 1875343383 ZOSVKRQRAUICHB-OAQYLSRUSA-N 415.555 5.417 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccccc4Br)c3)nc2c1 826428 OMEBODHTOQWDFX-UHFFFAOYSA-N 421.294 6.126 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3ccc(Cl)cc3C)cc2)cc1 957962 GTUKCIQQCZYFIM-UHFFFAOYSA-N 409.869 5.194 0 50 HKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Cl 1160219 OXOMZZUKOGAYTQ-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA CCOc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2C)cc1Cl 1185613 IPABKMRWOFYKTO-UHFFFAOYSA-N 406.873 5.033 0 50 HKAA COc1ccc(-c2csc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)n2)cc1 1819049 BOBCEHUZGPFQEG-UHFFFAOYSA-N 404.274 5.899 0 50 HKAA O=C(c1ccccc1)[C@@H](Sc1nn(-c2ccccc2)c(=S)s1)c1ccccc1 2360890 SQHSVEGLCQOOBT-FQEVSTJZSA-N 420.584 6.380 0 50 HKAA COc1cc(OC)c(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)cc1OC 2855348 JCCHTMLVYYANDH-UHFFFAOYSA-N 404.441 5.576 0 50 HKAA O=C(N[C@@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 3014964 YHRMYUGZUQAAIU-CQSZACIVSA-N 412.531 5.532 0 50 HKAA CCC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccc(OCC)cc1 3666958 WKIHBOCRTNAYKS-KUXWUFDLSA-N 411.545 6.347 0 50 HKAA Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc4ccccc34)ccc12 4046002 WQSKWWYKQGVQLB-UHFFFAOYSA-N 402.446 5.159 0 50 HKAA biogenic O=C(CCC1CCN(Cc2cnc(-c3ccccc3)s2)CC1)Nc1ccccc1 12745088 WGKRMRGMZPHFOG-UHFFFAOYSA-N 405.567 5.441 0 50 HKAA CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(N(C)C)cc1 17087639 VRZVYHDINVXRNB-UHFFFAOYSA-N 407.370 5.630 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(F)c(OC)c2)o1 19792771 RPRVNKWZTQUQIV-VWLOTQADSA-N 420.484 5.203 0 50 HKAA CC(=O)c1cccc(-c2cc([C@@H]3CCN(Cc4nc(C(C)C)cs4)C3)ccn2)c1 65454462 CCPGWLVUKMQULR-OAQYLSRUSA-N 405.567 5.521 0 50 HKAA O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCC[C@H]1c1nccs1 170627211 YLNCHOMIQWRESW-ZDUSSCGKSA-N 408.367 5.548 0 50 HKAA CC1(C)C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]1c1ccccc1 247870967 KZSPFWUYMYGYBL-YXOGWZJSSA-N 416.608 8.552 0 50 HKAA FC(F)(F)C1CCC(Cc2nc(C(c3ccccc3)c3ccccc3)no2)CC1 1875343743 SWEJSNIPVKQKJB-UHFFFAOYSA-N 400.444 6.161 0 50 HKAA c1ccc2oc(SCc3nc4c5c6c(sc5ncn4n3)CCCCC6)nc2c1 894764 DCWXSEQOVHMPNU-UHFFFAOYSA-N 407.524 5.041 0 50 HKAA CCOc1ccc2nc(NC(=O)[C@@H](CC)Sc3nc4ccccc4o3)sc2c1 1067604 DRZULDNXBXCLMD-MRXNPFEDSA-N 413.524 5.346 0 50 HKAA CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1cccs1)N2)C1CCCCC1 1215384 WFSIZJGTPGOOSO-CJNGLKHVSA-N 412.481 5.010 0 50 HKAA COc1ccc(OCc2ccc(C)cc2)c(/C=C2/N=C(c3ccccc3F)OC2=O)c1 2821764 QXHKCZUGUKYZON-HYARGMPZSA-N 417.436 5.066 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)c1 2975190 GQVOJYFMSXSGHH-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1cc(CN2CCN(c3cccc(C)c3C)CC2)ccc1OCc1ccccc1 4676681 BKSRZWJKQHQOFA-UHFFFAOYSA-N 416.565 5.213 0 50 HKAA CCn1c(SCc2cn3ccccc3n2)nnc1-c1ccc(Cl)cc1Cl 9568771 RUROACDRMLGPEE-UHFFFAOYSA-N 404.326 5.212 0 50 HKAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1ccc(F)cc1F)C2 11814339 HZGCNECPPKUSTI-UHFFFAOYSA-N 401.840 5.385 0 50 HKAA COc1cc(OC)cc(C(=O)NCC23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)c1 18163201 LWSNIMXJLZJDIY-YDXVBCDDSA-N 419.565 5.280 0 50 HKAA OCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2c(F)cccc2Cl)o1 20452098 NWYDHNRJNGMUKM-QHCPKHFHSA-N 410.876 5.193 0 50 HKAA CC(C)c1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C(C)C)n(C)n1 20616827 GQWMDWYTSSMDRR-UHFFFAOYSA-N 404.514 5.172 0 50 HKAA O=c1/c(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)sc2nc3ccccc3n12 22079025 FJBXKUUYOFECTB-VCHYOVAHSA-N 413.285 5.024 0 50 HKAA COc1cccc2cc(-c3nc(-c4cccc(Br)c4)cs3)c(=O)oc12 22135290 VSTQHQWEOIYJHQ-UHFFFAOYSA-N 414.280 5.355 0 50 HKAA COc1ccc2ccccc2c1CN1CCOc2c(O)cc(-c3cccs3)cc2C1 55133357 ULPCBKGKXLZYCL-UHFFFAOYSA-N 417.530 5.677 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5CCCC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913984 HONOKMUVEQPOAM-YOYLUOPQSA-N 412.614 6.256 0 50 HKAA biogenic C[C@H]1[C@@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253617658 GMBQZIIUCVWOCD-CECJYHODSA-N 416.646 5.794 0 50 HKAA biogenic CC(C)(C)[C@@H](NC(=O)C1CC2(CC(OCc3ccccc3)C2)C1)c1ccc(F)cc1 1875338285 RMRWGEXXOPETJA-HHDFFTBDSA-N 409.545 5.805 0 50 HKAA C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1Sc2ccccc2NC1=O 1061714 NJYCHDDDGQDHPT-BTYIYWSLSA-N 404.491 5.167 0 50 HKAA COc1ccc(-c2cc(C(=O)OCc3ccc(C(C)=O)cc3)c3ccccc3n2)cc1 1125622 RLOYCYZYNMQFKC-UHFFFAOYSA-N 411.457 5.470 0 50 HKAA COc1ccc(OCC(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1 1218637 VHYCULXTBHHFCV-HHHXNRCGSA-N 415.533 5.596 0 50 HKAA N=C1S/C(=C\c2ccc(OCc3ccccc3F)cc2)C(=O)N1c1ccc(F)cc1 2192003 XVFJRUIOLFVFNT-PEODKBGFSA-N 422.456 5.599 0 50 HKAA CCn1c(SCc2c(F)cccc2Cl)nc2sc3c(c2c1=O)CCCC3 2397215 GLUSZUGMSBUVPL-UHFFFAOYSA-N 408.951 5.442 0 50 HKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCC2 2694944 GFYFSSWQZGJBPC-UHFFFAOYSA-N 419.955 5.924 0 50 HKAA CCCOc1ccc([C@H](CC(=O)O)NC(=O)c2sc3ccccc3c2Cl)cc1 4593300 RNRQDNIUQFKRIJ-INIZCTEOSA-N 417.914 5.289 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1C1(CCCCC1)O2 4854295 HKXIPRVZDBLVJE-MRXNPFEDSA-N 403.345 5.715 0 50 HKAA Brc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)c1 12195455 BGAHSEUJPBDBFE-IRLDBZIGSA-N 405.295 5.691 0 50 HKAA COC(=O)c1ccc(CN2CCC(n3c(C4CCC4)nc4cc(F)ccc43)CC2)cc1 14996337 RSFMFRFOHCOADB-UHFFFAOYSA-N 421.516 5.067 0 50 HKAA O=C(Nc1ccnn1C1CCN(CCCC2CCCC2)CC1)c1ccccc1Cl 15070941 FRCNCAWWKBWBEC-UHFFFAOYSA-N 414.981 5.396 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2o1 18323532 FYZKOFQLZWDADE-UHFFFAOYSA-N 404.878 6.141 0 50 HKAA Cc1cccc(-c2nnc(-c3ccc(C(=O)Nc4ccc5c(c4)C(=O)CCC5)cc3)o2)c1 427052986 HZPWZZPGTDSWAP-UHFFFAOYSA-N 423.472 5.483 0 50 HKAA Cc1ccc(N2C[C@H](C(=O)Nc3ccccc3Sc3ccccc3)CC2=O)cc1 1064014 MOQRRTTUQUZKAU-GOSISDBHSA-N 402.519 5.138 0 50 HKAA Clc1ccc(OCc2nnc(-c3ccccc3Br)o2)c(Cl)c1 1156363 ZGFBTOFQEKGCTM-UHFFFAOYSA-N 400.059 5.385 0 50 HKAA Cc1ccc(CNC(=O)/C(=C/c2ccc(C(C)C)cc2)NC(=O)c2ccccc2)cc1 1166389 MUXWKYLTDWNIPQ-UQQQWYQISA-N 412.533 5.206 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Br)c1 2059424 SNWMGTQMHSELBH-HRAATJIYSA-N 421.338 6.041 0 50 HKAA CC(C)COc1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 2855490 DSXZQRFTLOBYBM-AWEZNQCLSA-N 421.324 5.020 0 50 HKAA COc1ccc(C(=O)N[C@H](Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)cc1 3034891 XTZJFSBFVBMQPC-IBGZPJMESA-N 423.727 5.387 0 50 HKAA O=C(Nc1ccc(Oc2ccc(NC(=O)C3CCCCC3)cc2)cc1)C1CCCCC1 4544924 UKSDHWZHCLJGEA-UHFFFAOYSA-N 420.553 6.517 0 50 HKAA CCC[C@@H](C)n1nc(O)c2c1NC(=O)CS[C@@H]2c1ccc(Cl)cc1Cl 6265240 ZMQIKALRCJXHEP-RFAUZJTJSA-N 400.331 5.031 0 50 HKAA Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(Cl)ccc3n2)s1 6846754 CVXHCPWUKBGHEZ-CHWSQXEVSA-N 400.931 5.175 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2cccs2)CC1 12198071 RUEJTNMAIKNFPD-UHFFFAOYSA-N 410.514 5.530 0 50 HKAA O=Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Oc4ccccc4)cc3)C2)cc1 12454398 YDHPBZNTXGKTSK-QFIPXVFZSA-N 413.473 5.027 0 50 HKAA CCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@H]2C)sc2c1CCCCCC2 18125834 CKYJRVQHEWINEX-GASCZTMLSA-N 408.633 5.544 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@@H](C)CCC[C@H]1C 18180603 SNJJAVZKEAHANY-GASCZTMLSA-N 402.585 5.552 0 50 HKAA CC[C@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(=N)NC3=O)c2)cc1 23128371 JSEYMIRQUFRYMI-NOEYKIMYSA-N 410.539 5.187 0 50 HKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(c2ccc3ccccc3n2)CC1 67894951 IJRYYHKOHAPRGX-UHFFFAOYSA-N 400.444 5.075 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCCC[C@H](C)C3)c12 1875318818 VODZDSONZMDWNQ-ZDUSSCGKSA-N 417.431 5.479 0 50 HKAA COC(=O)[C@](C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](C)[C@@H](C)c1ccc(Cl)cc1 1875347275 SJMYZVGVRPGYHF-HLFMIMNKSA-N 422.352 5.024 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3cccc(Cl)c3)cc12 637422 DQXQQGVOYUJIDS-UHFFFAOYSA-N 422.843 5.202 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC(C)(C)CC(C)(C)C)c3n2)cc1 649276 MAVWDCBSKCHRCT-UHFFFAOYSA-N 414.500 5.587 0 50 HKAA O=C(Nc1cnc2ccccc2c1)c1cccc(C(=O)Nc2cnc3ccccc3c2)c1 755674 VZMGIAHNBOTRFD-UHFFFAOYSA-N 418.456 5.288 0 50 HKAA O=C(Nc1ccccc1Cl)c1c(NC(=O)C(F)(F)F)sc2c1CCCC2 837707 UMMWHQXTQIZGNO-UHFFFAOYSA-N 402.825 5.033 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1cc(Cl)ccc1Cl 1171163 LCNKFIRJNYHION-UHFFFAOYSA-N 424.136 5.436 0 50 HKAA CCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2c(Cl)cccc2Cl)cc1 1663339 AASAJUFVVCTGFV-UHFFFAOYSA-N 417.314 5.143 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(-c4ccccc4)cc3)cc12 2307624 ADYCWDGMTMYLMT-UHFFFAOYSA-N 409.514 6.315 0 50 HKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1c(F)cccc1Cl 2782946 CHKVTALCGQFPQN-UHFFFAOYSA-N 403.862 5.170 0 50 HKAA CCc1noc(C)c1C(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)c(F)c2)C1 12443701 KNBTVBQFSAVOIZ-IBGZPJMESA-N 420.484 5.087 0 50 HKAA CC(=O)Nc1ccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)cc1 14997728 VSFQXAOMBISRJR-HSZRJFAPSA-N 406.526 6.028 0 50 HKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@H](c1ccncc1)O2 19912376 RYRPNVYMOYEEGV-NOZRDPDXSA-N 411.892 6.131 0 50 HKAA CCOc1ccc(-c2nc(CN3CCCN(c4ccccc4C)CC3)c(C)o2)cc1 20539159 YAKKHZVVJWGXNH-UHFFFAOYSA-N 405.542 5.069 0 50 HKAA c1cc(CN2CCC[C@H](c3[nH]ncc3-c3cccc4ccccc34)C2)c2c(c1)OCO2 20995363 HVQJHJGJYKEUCP-IBGZPJMESA-N 411.505 5.338 0 50 HKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25782322 DXBMRRBTBWMDPJ-UGKGYDQZSA-N 413.279 6.375 0 50 HKAA CC1(C)CC(NC(=O)C[C@@H](c2cccc3ccccc23)n2cccc2)CC(C)(C)N1 263587648 JMVWVMRXMIJPAB-QHCPKHFHSA-N 403.570 5.046 0 50 HKAA O=C(c1ccnn1C1CCCCC1)N1CCc2c(Cl)ccc(Br)c2C1 2325829858 UTJVADQPKOVUHX-UHFFFAOYSA-N 422.754 5.003 0 50 HKAA CC(C)c1ccc(C(=O)NC2CCC(NC(=O)c3ccc(C(C)C)cc3)CC2)cc1 657094 HYIIPXDOWPLKRC-UHFFFAOYSA-N 406.570 5.404 0 50 HKAA COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3ccc(C)cc3o2)ccc1C 1078949 MKBIFMVHVBRTJE-UHFFFAOYSA-N 402.450 5.381 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3F)s2)cc1 2233778 FZROLQQMDXSDRQ-UHFFFAOYSA-N 418.519 5.153 0 50 HKAA O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCCC1=O)c1ccc(Cl)cc1 2507262 PFMLCDPCWIWWRN-MSOLQXFVSA-N 423.767 7.153 0 50 HKAA O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H](Sc1ccccc1)c1ccccc1 2746947 FZUJCQGVZGQZST-IBGZPJMESA-N 410.951 6.422 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(COc2ccc(F)cc2)o1 2760084 NGTTWOYSZXITEH-UHFFFAOYSA-N 403.409 6.042 0 50 HKAA Cc1ccc(C)c(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)c1 2786537 MKSXVQLIOPIPNZ-UHFFFAOYSA-N 416.506 5.284 0 50 HKAA O=c1c2ccccc2nc(SCc2c(Cl)cccc2Cl)n1Cc1ccco1 2800461 RQEFAUNQWZDRSE-UHFFFAOYSA-N 417.317 5.637 0 50 HKAA COc1ccc(CNCC[C@H](c2ccc(C)cc2)[C@@H]2CCOC(C)(C)C2)cc1OC 2810393 JDMQXNFPAAYYAJ-DHIUTWEWSA-N 411.586 5.481 0 50 HKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2N2CCCC2)c1 2857237 SUFVSNCUFMZEIW-UHFFFAOYSA-N 421.488 5.049 0 50 HKAA Cc1ccc(-c2cc(-c3ccccc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1 2904635 BQIPHISEJLIKDQ-UHFFFAOYSA-N 414.508 7.578 0 50 HKAA CC(C)CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)C1CCN(C(C)C)CC1 2933470 QIKYNTDSVWJSKR-UHFFFAOYSA-N 400.394 5.746 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](c1cccs1)O2 8426641 UEPOEYRNQWQBCY-KBXCAEBGSA-N 417.353 5.814 0 50 HKAA CCn1c(CN2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)nc2ccccc21 12315586 FPIXIFDMVAIYBY-IBGZPJMESA-N 422.548 5.135 0 50 HKAA CCc1ccc(-c2nc(COC(=O)Cc3ccc(SC4CC4)cc3)cs2)cc1 2325852799 TXFSGDXCIBVGQK-UHFFFAOYSA-N 409.576 5.913 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)NCC(CC)(CC)N[C@H](C)c1ccccc1 2325862790 IVRNTTGHIWFSGA-HXUWFJFHSA-N 420.597 6.415 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2nc([C@@H]3CCC[C@H](C(F)(F)F)C3)cs2)cc1 2325867260 PQFCEILTDIAAFE-OLZOCXBDSA-N 404.479 5.088 0 50 HKAA O=C(c1ccccc1)n1c(SC[C@@H](O)c2ccc(Cl)cc2)nc2ccccc21 637319 VIJOGUJAUQZYPP-HXUWFJFHSA-N 408.910 5.204 0 50 HKAA CCOc1ccc(-c2cc(C(=O)NCc3ccc(F)cc3)c3cc(C)ccc3n2)cc1 653651 DOWGVZQYGDPZSJ-UHFFFAOYSA-N 414.480 5.678 0 50 HKAA O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cc2ccccc2o1 1114810 YQMMHMYVIXMTIN-UHFFFAOYSA-N 424.790 6.425 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Oc2ccc(C)cc2)cc1OC 1149394 PPDRNNBPEHNAJO-UHFFFAOYSA-N 414.461 5.084 0 50 HKAA COc1cc(NC(=O)c2ccc(Cl)cc2)ccc1NC(=O)c1cc2ccccc2o1 1168011 IMHUTDHTVSFSIG-UHFFFAOYSA-N 420.852 5.599 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C(N)=O)C1 1198740 FEGCCZBWESCJJZ-MRXNPFEDSA-N 418.562 5.133 0 50 HKAA Cc1cccc(C)c1NC(=O)c1ccc([C@H]2SCC(=O)N2Cc2ccccc2)cc1 1214565 XWMFWVFDPZLSPI-RUZDIDTESA-N 416.546 5.330 0 50 HKAA O=c1oc2cc(OCc3c(Cl)cccc3Cl)c(Cl)cc2c2c1CCCC2 1797630 LHRBIQIPZBUUSI-UHFFFAOYSA-N 409.696 6.211 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCCC2 2756643 IMUYQGUYCJASNQ-UHFFFAOYSA-N 405.519 5.723 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 2850598 CTVKXHPMJQAAKI-NSHDSACASA-N 417.130 5.779 0 50 HKAA CCOc1cccc(CNc2ccc(N3CCOCC3)cc2)c1OCc1ccccc1 4700941 MIECRQMSXDHKLK-UHFFFAOYSA-N 418.537 5.113 0 50 HKAA CC(C)CN(CCCNC(=O)c1cc(-c2cccs2)nc2ccccc12)CC(C)C 4874315 DBZSNWXESPYTSW-UHFFFAOYSA-N 423.626 5.697 0 50 HKAA Cc1ccccc1CN1CCN(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 13320509 PFYHPVVOWKGMEO-UHFFFAOYSA-N 411.855 5.017 0 50 HKAA CCN(CC)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1cccc(Br)c1 16213300 FBHQCWMOKSPLJM-YPKPFQOOSA-N 424.342 5.183 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cc(C)cnc1F 169794596 MLHSJTGMZLOEIW-UHFFFAOYSA-N 400.170 5.585 0 50 HKAA CCN(C(=O)c1cccc(C(=O)N(CC)c2cccc(C)c2)c1)c1cccc(C)c1 641099 GIJKPPMKAYLPIC-UHFFFAOYSA-N 400.522 5.637 0 50 HKAA CCOc1cc(C(=O)Nc2ccccc2Oc2ccccc2)cc(OCC)c1OCC 657320 FEGQCUIYVKJKPW-UHFFFAOYSA-N 421.493 5.927 0 50 HKAA O=C1N[C@H](c2ccc(Cl)cc2Cl)Nc2c1sc(=S)n2-c1ccccc1 759205 SYXZVXMLKBIFQN-CQSZACIVSA-N 408.335 5.429 0 50 HKAA O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1sc2ccccc2c1Cl 792600 STOOREZGVCCQGL-UHFFFAOYSA-N 415.883 5.054 0 50 HKAA Cc1cccc(NC(=O)CSc2nnc(SCc3ccc(Cl)cc3)s2)c1 1474769 CUZSKGYBGSHMEG-UHFFFAOYSA-N 422.000 5.523 0 50 HKAA Cc1ccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2C)cc1 2298777 OLDCPUYOXAVKLC-UHFFFAOYSA-N 412.485 5.571 0 50 HKAA CCCCOc1ccc(S(=O)(=O)Nc2ccc(-c3csc(C)n3)cc2)cc1 2841628 WDXNPTZWBNCGMK-UHFFFAOYSA-N 402.541 5.098 0 50 HKAA COc1cccc(OC)c1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2848309 HYDFYZXVHVXDIJ-UHFFFAOYSA-N 424.909 5.886 0 50 HKAA O=C(NC(=S)Nc1ccccc1N1CCCCC1)c1cccc2c(Cl)cccc12 2887602 VNDSGDCRTZWBER-UHFFFAOYSA-N 423.969 5.610 0 50 HKAA CSc1c(Cl)cc(Cl)cc1C(=O)Nc1c(Cl)cc(Cl)cc1Cl 3106237 POQBCFIYQAUGMC-UHFFFAOYSA-N 415.556 6.928 0 50 HKAA O=C(c1ccccc1)[C@@H](n1nnc2ccccc21)n1c2ccccc2c2ccccc21 5331612 APEGVIHITUGEJI-AREMUKBSSA-N 402.457 5.469 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3ccco3)=NN1[C@@H](C1CCCCC1)O2 5716113 OFLFWKSYDDEGJF-FXAWDEMLSA-N 401.304 5.492 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)[C@@H](C)c2nccs2)cc1 12711674 QPAYYYVGRTYFQA-INIZCTEOSA-N 422.529 5.337 0 50 HKAA Cc1ccc(C(=O)N(Cc2ccc(OCCc3ccc(F)cc3)cc2)C2CC2)cc1 14886134 NTIZPIDOJPABKY-UHFFFAOYSA-N 403.497 5.560 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCC[C@@H](CCC(=O)N4CCCC4)C3)ccc21 15079128 MGAZVJMPPWSLBT-NRFANRHFSA-N 417.597 5.429 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20605258 FPKCFSPJUYAQPM-UHFFFAOYSA-N 417.818 5.833 0 50 HKAA C/C=C(\CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 253609334 OSELKOCHBMDKEJ-ASEDYZBNSA-N 412.702 7.945 0 50 HKAA biogenic,in-vitro CCC12CC(c3nc(-c4ccc(Oc5ccccc5)nc4)nn3[C@@H](C)COC)(C1)C2 1875347332 LJCPEVGNALKTFC-XWFFHEKESA-N 404.514 5.172 0 50 HKAA COc1ccc(-c2nc(-c3ccc(OC)c(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1 706599 BDRQGELSYCMCHD-UHFFFAOYSA-N 416.477 5.445 0 50 HKAA O=C(Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1)c1ccco1 719410 ZPWUCWIHXGPFNH-UHFFFAOYSA-N 424.408 6.065 0 50 HKAA Clc1cccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)c1Cl 1123813 OBABFHXTXVDWDB-UHFFFAOYSA-N 403.250 5.680 0 50 HKAA O=C(c1ccccc1SCc1ccc(F)cc1)N1CCN(c2ccccc2)CC1 1151470 BFXRKIHRARXPII-UHFFFAOYSA-N 406.526 5.080 0 50 HKAA Cc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1C 1164850 XYZOKPDYPBIGFO-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA O=C(Nc1cc(Cl)ccc1O)c1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1 1184456 URYYGPNXACXLKH-UHFFFAOYSA-N 420.679 5.836 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)c(Cl)c3)s2)cc1 2223230 GRLPRTPUYUMGPW-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(Cl)c(Cl)c1 2362422 MHGICULOBFFURH-SFHVURJKSA-N 402.281 5.195 0 50 HKAA Cc1c(C)c(C)c(C(=O)Nc2cccc(C(=O)Nc3ccccc3Cl)c2)c(C)c1C 2901700 LRODCMKLDSYEPM-UHFFFAOYSA-N 420.940 6.387 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c1 2930404 ZTVAZSCDPUNEFS-UHFFFAOYSA-N 418.518 6.100 0 50 HKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1 2986832 UUEHTANHDCBULL-UHFFFAOYSA-N 404.535 5.244 0 50 HKAA Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)oc2NCc2ccccc2)cc1 3158722 XJZXHDWVUMBZLA-UHFFFAOYSA-N 404.491 5.095 0 50 HKAA O=C(O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 8989956 JWIYASWUFCHRFO-UHFFFAOYSA-N 414.701 5.071 0 50 HKAA CCOC(=O)C1(CCc2ccccc2)CCN(Cc2cccc3cnccc23)CC1 12582636 SQFKLUZIGMYIQQ-UHFFFAOYSA-N 402.538 5.013 0 50 HKAA CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)c(OCC)c1 15010575 PIGVAIFVRAZRGT-ODLFYWEKSA-N 417.914 5.374 0 50 HKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1csc2c1CCCC2 17093838 XEEVRNASDVXLQE-UHFFFAOYSA-N 424.422 6.504 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1C 20603467 JBVDAAUBOVCHOK-UHFFFAOYSA-N 401.482 5.791 0 50 HKAA C[P@@](=O)(Nc1ccc(Br)cc1)O[C@@H](c1ccccc1)C(F)(F)F 22203559 WSDJCLHEZVLDAJ-PSLXWICFSA-N 408.154 6.004 0 50 HKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Cl)O2 216147054 YOYDGAKQGHRCNZ-LADGPHEKSA-N 404.897 5.981 0 50 HKAA CC(C)(C)OC(=O)N(CCOc1ccc(Br)cc1F)C1CCCCC1 230550615 SHQOJXPXMUBVDP-UHFFFAOYSA-N 416.331 5.537 0 50 HKAA O=C(Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 1775973838 HFVRHCXKRSJECQ-UHFFFAOYSA-N 406.290 5.079 0 50 HKAA O=C(Nc1ccc(-c2nc(-c3cc(Br)cs3)no2)c(Cl)c1)C1CC1 1875270701 WTAMVMIVJPSRBK-UHFFFAOYSA-N 424.707 5.230 0 50 HKAA CCCc1ccc(S(=O)(=O)N[C@H](c2ccc(C)cc2)c2ccc(Cl)cc2)s1 1875343209 UJMHVQZPYJAIHC-OAQYLSRUSA-N 419.999 5.730 0 50 HKAA Cc1cc(C(=O)NCCc2nc(-c3ccccc3)oc2C)c(C)cc1Br 2325718960 XVYLXAUSJIQMHA-UHFFFAOYSA-N 413.315 5.002 0 50 HKAA Cc1nn(-c2ccccc2)c(OC(=O)c2ccco2)c1Sc1ccc(Cl)cc1 639132 JEPGUWKYVNWDRZ-UHFFFAOYSA-N 410.882 5.798 0 50 HKAA O=C(O)c1cc(-c2ccccc2)nc2c(Br)cc(Br)cc12 937115 XKEHMDIRAABOTH-UHFFFAOYSA-N 407.061 5.125 0 50 HKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 1212218 PZCJMHBQLOIDKA-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA c1ccc(-c2nnc(SCc3nc4ccccc4s3)n2-c2ccccc2)cc1 2184383 CHHORAAAKDQHFK-UHFFFAOYSA-N 400.532 5.836 0 50 HKAA Cc1cc2c(cc1C)-c1c(sn(-c3ccc(Cl)c(Cl)c3)c1=S)C(C)(C)N2 2217416 FMICYDUWPBEQHJ-UHFFFAOYSA-N 421.418 7.520 0 50 HKAA CC(C)CC(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1 2226671 AMQRSBQKCARQAW-UHFFFAOYSA-N 420.250 5.084 0 50 HKAA Cc1cc2oc(=O)c3c(c2c2occ(-c4ccc(-c5ccccc5)cc4)c12)CCCC3 2294125 YGURITIGRJRAFP-UHFFFAOYSA-N 406.481 7.060 0 50 HKAA COc1cc(Br)cc2c1O[C@@]1(C=C2)c2ccccc2-c2ccccc2N1C 2493363 HTYJQGWFOJZVGE-QHCPKHFHSA-N 420.306 5.833 0 50 HKAA CC[C@H](C(=O)N1c2ccccc2-c2c(ssc2=S)C1(C)C)c1ccccc1 2819318 NZCSTEPCKBUKCH-HNNXBMFYSA-N 411.617 6.982 0 50 HKAA COc1ccc(CN(CC[C@H](c2ccccc2)c2ccco2)C(=O)c2ccoc2)cc1 2826900 KKPUZWPGDJLPSY-XMMPIXPASA-N 415.489 5.746 0 50 HKAA COC(=O)c1cc(OC)c(OC)c2c1Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O2 3629135 NVGJKBOKIRSZEU-UHFFFAOYSA-N 413.514 5.935 0 50 HKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2)cc1 4201901 INFYAOPXWAMCGM-GOTSBHOMSA-N 412.880 5.144 0 50 HKAA CC[C@]1(C)C[C@]2(CCCN(CCC(O)(c3ccccc3)c3ccccc3)C2)CCO1 4769722 GQLQFNCLQFWVRE-FTJBHMTQSA-N 407.598 5.374 0 50 HKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCCc4ccccc4)c3C)C2)cc1 4912220 DSMJQVBAFZUVDE-HXUWFJFHSA-N 417.505 5.034 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1cccc2cnccc12 11956386 NXLNRZAEPPKQHF-UHFFFAOYSA-N 411.427 5.849 0 50 HKAA Cc1cccc(NC(=O)CCC2CCN(Cc3nc(-c4cccs4)oc3C)CC2)c1 12200047 UAQRMVIRWTYEGP-UHFFFAOYSA-N 423.582 5.651 0 50 HKAA O=C(N(c1ccccc1)c1ccccc1)n1cnc(-c2ccccc2)c1-c1ccccc1 13659309 OFKARKBHLNITAH-UHFFFAOYSA-N 415.496 7.024 0 50 HKAA O=C(C1CCCCC1)N(Cc1ccc(OCc2cccs2)cc1)C[C@H]1CCCO1 14984162 BPBVHDZXUSJJLW-JOCHJYFZSA-N 413.583 5.415 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 17265290 QQBXUXSEJFZPRZ-MJGOQNOKSA-N 405.723 5.772 0 50 HKAA Cc1nonc1[C@H]1CCCN1Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C 19334846 JCWRTUNAFXCEGD-JOCHJYFZSA-N 400.482 5.346 0 50 HKAA CC(=O)OC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@H]1[C@H](C)CC[C@H](C)C(C)C 25552836 FUUPHHVMOSNLTD-DUUUWNCASA-N 422.653 7.691 0 50 HKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nnc(Cc2ccc(Cl)cc2)s1 1775975180 FSIAINIYTKXGSO-BXUZGUMPSA-N 416.761 5.312 0 50 HKAA O=C(CCCCCc1c[nH]c2ccccc12)N1C[C@@H]2CCCCN2c2ccccc21 2325817593 DFXFHPSVWJNWJX-NRFANRHFSA-N 401.554 5.677 0 50 HKAA O=C(NC1CCC(NC(=O)c2cccc3ccccc23)CC1)c1cccc2ccccc12 998665 RMDUDVOMBNNZCG-UHFFFAOYSA-N 422.528 5.464 0 50 HKAA Cc1ccc(C(=O)Nc2nnc(CCSc3ccc4ccccc4c3)s2)cc1 1178513 DRACHEKYKNEUAF-UHFFFAOYSA-N 405.548 5.587 0 50 HKAA O=C(Oc1ccccc1)c1cc(Sc2ccc(Cl)cc2)c2ccccc2c1O 2163979 WHUYXGYBBDXGJC-UHFFFAOYSA-N 406.890 6.569 0 50 HKAA O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc(-c2ccccc2)cc1 2521021 MXUHXOGFVJDWPU-UHFFFAOYSA-N 408.391 6.414 0 50 HKAA CCCOc1cc2oc(C(F)(F)F)c(Oc3ccc(F)cc3)c(=O)c2cc1CC 2581663 ZSSSUBCNYUVKSF-UHFFFAOYSA-N 410.363 6.094 0 50 HKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)Cc1ccc(Cl)cc1 2764727 LNGNJFCZJSNRSS-UHFFFAOYSA-N 403.913 5.536 0 50 HKAA CCN(CC)c1nc(Nc2ccc(C)c(Cl)c2)nc(Nc2cc(C)ccc2C)n1 3162651 HVPRLVXOLOXNRS-UHFFFAOYSA-N 410.953 5.784 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2cccs2)on1 4881136 FMRFCYUCAKFORV-UHFFFAOYSA-N 412.902 5.170 0 50 HKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 4906292 LAHAMYHBEHFEST-REWPJTCUSA-N 408.860 5.730 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1 6142529 ZREMFCJVCQHTIG-JOCHJYFZSA-N 424.363 6.816 0 50 HKAA COc1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)n2)ccc1F 14979358 PIFYAIMJWIBQKR-VWLOTQADSA-N 401.485 5.167 0 50 HKAA CC[C@H](Oc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 16447974 GUEMUPNXZHQVLV-VXKWHMMOSA-N 424.338 5.512 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1C 20603690 MTSNDYPLYATRAP-UHFFFAOYSA-N 407.420 5.649 0 50 HKAA 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 257350536 YGJKELZDRWFHOR-HQQCZVPESA-N 404.679 6.584 0 50 HKAA Cc1ccc(COc2c(-c3ccno3)cc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 825175527 USYFVNDZROEMNT-UHFFFAOYSA-N 423.468 6.311 0 50 HKAA CCC[C@@H](NCCn1ccc(C(F)(F)F)n1)c1ccc(Oc2ccccc2)cc1 2325822335 RAJOQMDEVUILMK-HXUWFJFHSA-N 403.448 5.825 0 50 HKAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1I 670451 HDNDCKVZOYFREM-UHFFFAOYSA-N 414.246 5.287 0 50 HKAA CC(C)C(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 1121395 ZZAUFVDHWIJUQF-UHFFFAOYSA-N 411.299 5.449 0 50 HKAA COc1cc2cc(C(=O)NCc3ccccc3)cc(-c3ccc(C)cc3)c2cc1OC 1162745 BQHYENPNMZQXOP-UHFFFAOYSA-N 411.501 5.762 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 1176324 ONPFDULJSYXORM-UHFFFAOYSA-N 400.265 5.890 0 50 HKAA Cc1c(OCc2ccccc2)ccc(-c2n[nH]cc2-c2cnn(-c3ccccc3)c2)c1O 1184519 MEYHCOCKKTYCDP-UHFFFAOYSA-N 422.488 5.522 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(Br)cc4)cc3)nc2c1 1413966 KWOMZFZICNFOBE-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)s1 2741218 BOCPBPXAUUAVFS-UHFFFAOYSA-N 413.468 6.608 0 50 HKAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4912780 ZSNVRMJXKYRKFQ-IBGZPJMESA-N 409.570 6.126 0 50 HKAA Cc1oc(-c2ccc(F)cc2F)nc1CN1CCC(Oc2ccccc2F)CC1 12763607 IFEMUHQOIAMJEZ-UHFFFAOYSA-N 402.416 5.111 0 50 HKAA O=C(NC1CCCCCC1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641320 QLTIQHNAHQTEPM-UHFFFAOYSA-N 401.466 5.602 0 50 HKAA CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O 17729319 YXVLIGBPYAWNQK-UHFFFAOYSA-N 405.397 5.747 0 50 HKAA biogenic COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C(C)C)cc1OC 25579169 JRAZUURDSZAUTD-UWJYYQICSA-N 421.324 5.536 0 50 HKAA Brc1ccc(/N=c2/scc(-c3ccccc3)n2Cc2ccco2)cc1 102264934 CWNNKJBFXQVOGR-LSDHQDQOSA-N 411.324 5.853 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(Cl)s1 169745221 ZXCCAZVZCUGOQU-UHFFFAOYSA-N 408.627 5.853 0 50 HKAA Cc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 247984217 INDVPNLGCUYICS-GNANYNKOSA-N 408.545 6.544 0 50 HKAA COc1ccc([C@H]2CC(=O)Oc3c2c(C)cc2oc(=O)cc(-c4ccccc4)c32)cc1 253400843 FEGJTKQTSGGRSM-LJQANCHMSA-N 412.441 5.218 0 50 HKAA biogenic Cc1cccc(COc2ccc(Nc3ncnc4c3ncn4-c3ccccc3)c(C)c2)c1 1875279557 WXYHVNXTOIDWRK-UHFFFAOYSA-N 421.504 5.755 0 50 HKAA COc1cccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3cc(OC)c(OC)cc23)c1 639894 YJLIQWMNTXAYHX-UHFFFAOYSA-N 410.466 5.194 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)c1 666523 LBPLBQJYXKMIHR-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cncc(Br)c1 1123781 VWJMZIBPHPFCQD-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1sc2ccccc2c1Cl 1188071 WWHRVOYNWMYUJN-UHFFFAOYSA-N 402.903 5.993 0 50 HKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Nc1ccccc1)c1ccccc1 1715305 ULCZSQUMVLKFFC-RUZDIDTESA-N 415.429 7.148 0 50 HKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cc(Cl)ccc1O 1878566 PUEMRWLJYPYWML-UHFFFAOYSA-N 411.455 5.460 0 50 HKAA CCc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 2881900 MJOGFDFUWHUCLE-UHFFFAOYSA-N 417.559 5.653 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1 2936843 NJGQRYDRCYHTLW-UHFFFAOYSA-N 404.491 5.710 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccccc1 2972766 SIIFRQNDKUTRHM-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA aggregator Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1[C@@H](C1CCCCC1)O2 4309627 VPCLSNRAGIGHQA-FXAWDEMLSA-N 417.372 5.961 0 50 HKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1ccco1)C2 11787591 AXNHCLBUMXZKOV-UHFFFAOYSA-N 419.502 5.595 0 50 HKAA CN(Cc1ccc2ncccc2c1)C(=O)c1csc2nc(-c3ccc(F)cc3)cn12 11936398 ZYBCFMXWTXGGAD-UHFFFAOYSA-N 416.481 5.022 0 50 HKAA CC[C@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C12CC3CC(CC(C3)C1)C2 13320473 VKTNFDCLIXZTSC-HLJROMEYSA-N 414.899 6.475 0 50 HKAA Cc1cc(C(F)(F)F)c2c(C)nn(CC(=O)Nc3c(Cl)cccc3Cl)c2n1 20602188 VKEDCOXHRRXJAJ-UHFFFAOYSA-N 417.218 5.012 0 50 HKAA CCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)c(OC)c3)nc21 20605829 KHKCGEKLVPNCDL-UHFFFAOYSA-N 415.362 5.446 0 50 HKAA CC(C)(CCCCCCC(C)(C)C(=O)Nc1ccccc1)C(=O)Nc1ccccc1 71769200 HITTYDVOZYJNBU-UHFFFAOYSA-N 408.586 6.657 0 50 HKAA Cc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(Br)cc1)N2 100716864 FHXJJMFBSDKXGO-KRWDZBQOSA-N 401.695 5.058 0 50 HKAA CC(C)n1c([C@@H](C)NC(=O)c2[nH]c3ccc(Cl)cc3c2Cl)nc2ccccc21 170631723 UFFVHBFSTVACDQ-GFCCVEGCSA-N 415.324 5.896 0 50 HKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@]3(C)CC[C@H]3C(C)(C)C=CC[C@]34C)[C@H]2C1 254393568 IZPGPXVZTJYAGW-ROEJAOJLSA-N 408.714 8.974 0 50 HKAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(OC)cc3)on2)c2ccccn2)cc1 1775975090 DLISWGNJEORYFA-UHFFFAOYSA-N 413.477 5.155 0 50 HKAA CCOC(=O)Nc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)nc1-c1ccc(C)cc1 1857799054 LUKZNTVPVSEJGP-QZTJIDSGSA-N 421.522 5.429 0 50 HKAA CC[C@@H](C)CN(CC)C(=O)c1cc(-c2cccc(C(F)(F)F)c2)nc2onc(C)c12 1875317595 DUMKRQTVTFPTED-CYBMUJFWSA-N 419.447 5.725 0 50 HKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2ccc(Cl)c(Cl)c2)NC(=O)N1 832332 VIDYWCFIOGWCBU-SFHVURJKSA-N 411.329 5.277 0 50 HKAA Cc1ccc(NC(=O)CSc2nc3ccccc3n2CCc2ccccc2)cc1 1125057 HMOFVZCPXMQQCD-UHFFFAOYSA-N 401.535 5.318 0 50 HKAA CCOc1ccccc1Oc1coc2cc(OC(=O)C3CCCCC3)ccc2c1=O 1125615 SDIAYXDPZTWMHF-UHFFFAOYSA-N 408.450 5.470 0 50 HKAA biogenic C[C@H](NC(=O)c1ccccc1NC(=O)[C@@H](C)SCc1ccccc1)c1ccccc1 1141417 RUVSDHQPXGTTNQ-RBUKOAKNSA-N 418.562 5.438 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)c1ccc(F)cc1 2450928 RGUUGYXWSWHCMR-UHFFFAOYSA-N 423.900 5.702 0 50 HKAA Cc1c(CC(Cl)(Cl)Cl)c2c(n1-c1ccc(F)cc1F)CC(C)(C)CC2=O 3672595 KQYOJAJLYVMWGF-UHFFFAOYSA-N 420.714 6.132 0 50 HKAA COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2 4504475 NIVZEGGVJZSWFS-UHFFFAOYSA-N 408.498 5.086 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 4719498 BKUJPWUWNNXHGH-UHFFFAOYSA-N 408.457 6.299 0 50 HKAA c1ccc(C(OCCCCOC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 4831017 JQFKCTSORGZFFQ-UHFFFAOYSA-N 422.568 7.379 0 50 HKAA Cc1[nH]c2c(-c3ccc(Cl)cc3)c(C(F)(F)F)nn2c(=O)c1Cc1ccccc1 6766150 RNWYLBBGRTVFSN-UHFFFAOYSA-N 417.818 5.261 0 50 HKAA O=C(c1cc(C2CC2)n[nH]1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 11936174 DEUUWDNCHBGVQZ-HSZRJFAPSA-N 416.912 5.210 0 50 HKAA CC(=O)Nc1ccc(CN2CC[C@@H](c3ccc(F)cc3F)Sc3ccccc32)cc1 12453335 JOPSPTMTPWOTSS-QHCPKHFHSA-N 424.516 6.167 0 50 HKAA CC[C@H](NC(=O)CCc1nnc(CCCCc2ccccc2)o1)c1ccc(C)cc1 15064606 NRDONCJUVSTVQL-QFIPXVFZSA-N 405.542 5.144 0 50 HKAA Cc1cc(NC(=O)/C=C/c2ccccc2Cl)n(-c2ncc(Cl)cc2Cl)n1 170520047 VSWUEYNBTPYVMC-VOTSOKGWSA-N 407.688 5.188 0 50 HKAA CC(C)[C@@H]1C[C@H](C)CC[C@@]12COc1c3[n+](cn12)[C@@]1(CO3)C[C@H](C)CC[C@H]1C(C)C 215868599 JCOBUDODHLBUIG-OGGCUATRSA-N 401.615 5.135 0 50 HKAA CC[C@H]1c2ccsc2CCN1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 222027965 RMAJSTWKVSYGHK-HOMDXJCOSA-N 422.432 5.708 0 50 HKAA C[C@H]1[C@@H](C)OCCN1C(=O)Nc1c(Oc2ccc(Cl)cc2)ccc2ncccc12 1875295984 DJIFRLQGABFKRY-LSDHHAIUSA-N 411.889 5.322 0 50 HKAA O=C(/C=C/c1cccc(-c2ccc(Cl)cc2)c1)N1CC[C@H](OCc2ccncc2)C1 1875307753 UIISGHUQVGKWME-VNXRSIPHSA-N 418.924 5.233 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N[C@@H]3C[C@H]3CC(C)C)c12 1875317629 GCZXVUXNFQPYRO-RHSMWYFYSA-N 417.431 5.381 0 50 HKAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(Cl)cc3)C[C@@H]21 826884 WXNMIVKTOHSPND-FQEVSTJZSA-N 418.880 5.583 0 50 HKAA biogenic NC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)Cc1ccccc1 1054095 XMGIGDNDRCSVQI-UHFFFAOYSA-N 405.306 5.002 0 50 HKAA aggregator CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O 1104083 OUQSUFXDHDPVID-BOPFTXTBSA-N 418.312 5.084 0 50 HKAA COc1ccccc1C(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 1144413 HVMXKUJHKDWJPQ-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Cc1cc(C)c(C(=O)[C@@H](O)[C@H](c2ccccc2)c2c(C)c(C)cc(C)c2C)c(C)c1 2172286 HVHLUFAYNCBUBY-IAPPQJPRSA-N 400.562 6.221 0 50 HKAA Cc1cc(NC(=O)COc2ccc(C(C)C)cc2)c(C)cc1I 2857867 BDYDBFOXJPBQRB-UHFFFAOYSA-N 423.294 5.049 0 50 HKAA Cc1cccc(NC(=S)NC(=O)CCCOc2ccc(Cl)cc2Cl)c1C 2861628 HSIJFXHMENPAER-UHFFFAOYSA-N 411.354 5.282 0 50 HKAA O=C(Cc1cccc2ccccc12)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 2874693 BTMJVTQNCUGSAW-UHFFFAOYSA-N 405.457 5.738 0 50 HKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 8396999 RYFHUUAQGGFXOM-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2csc(C)n2)cc1 12197912 KXNKJIMDVFARIM-UHFFFAOYSA-N 422.529 5.084 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc(Cl)cc3)C[C@H]12 20607830 OOABHJLKLZEWKP-OJDLWFJTSA-N 408.969 6.259 0 50 HKAA CCOC(=O)/C(C)=C/[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C 117495771 QOCQMJHAWNNWAV-BKELBIJQSA-N 409.526 5.299 0 50 HKAA in-vitro Cc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169617950 INDVPNLGCUYICS-QJORRVHFSA-N 408.545 6.544 0 50 HKAA COc1ccccc1[C@]1(O)C[C@H](c2ccc(C)cc2)N[C@H](c2ccc(C)cc2)[C@H]1C 244866502 VXHVUKKYMOSWJM-STGNFMFJSA-N 401.550 5.612 0 50 HKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CC[C@H](OC(C)=O)C[C@H]3CC[C@@H]21 261490479 GOBRRXZUCIHPLG-BYGPNJFUSA-N 404.591 5.386 0 50 HKAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 633643 CSSJAAWKBBOEKV-UHFFFAOYSA-N 402.277 5.833 0 50 HKAA O=C(/C=C/c1ccco1)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 666343 OKMMEKBCIFKYAU-CSKARUKUSA-N 401.249 5.491 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cncc(Br)c1 977567 FYXBHRIONPHMGH-UHFFFAOYSA-N 424.323 5.682 0 50 HKAA O=C(Nc1ccccc1Br)c1cn(-c2ccccc2)nc1-c1cccs1 1110606 JHYJYFNARQAPMT-UHFFFAOYSA-N 424.323 5.616 0 50 HKAA O=C(Nc1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1)c1ccccc1 1178422 LQBLURFKFLDAFV-UHFFFAOYSA-N 417.468 6.341 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(Cl)c(C)c4)cc3)oc2c1 1185926 NYRRIOXVKWEHRT-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1ccc(NC2=C3C[C@H](C(C)(C)C)CC=C3N(c3ccc(OC)cc3)C2=O)cc1 1422869 FGMPKRBLWZCOAW-QGZVFWFLSA-N 418.537 5.757 0 50 HKAA O=c1oc2cc(OCc3cccc(Cl)c3)ccc2cc1-c1nc2ccccc2s1 1799112 XAHNDCWILYABLT-UHFFFAOYSA-N 419.889 6.302 0 50 HKAA biogenic Cc1ccc(-c2csc3ncn(Cc4ccc(Cl)c(Cl)c4)c(=O)c23)cc1 1911939 YOXUYEARMISKOX-UHFFFAOYSA-N 401.318 5.789 0 50 HKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(OC)cc1 2126340 STWXWLWWPPJWPM-UHFFFAOYSA-N 400.474 6.000 0 50 HKAA biogenic O=C(CCCCC(=O)Nc1ccc(Cl)cc1F)Nc1ccc(Cl)cc1F 2773518 YQXGTBWXUMGHPC-UHFFFAOYSA-N 401.240 5.409 0 50 HKAA COc1cccc(NC(=O)[C@H]2CC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 2813026 BCMPPQLOGYNXBY-OAQYLSRUSA-N 412.316 5.947 0 50 HKAA COc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@@H]2[C@H](c2ccccc2)N3)cc1 100845350 RQVPWBZWWKETMY-HNNVXOBOSA-N 424.544 6.244 0 50 HKAA COc1ccc(CNc2nc(-c3cccc(OC)c3)cc3ccc(N(C)C)cc23)cc1 168907072 JAWIDRNQROJAFC-UHFFFAOYSA-N 413.521 5.597 0 50 HKAA CC(=O)[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)c4ccccc4)CC[C@@H]32)C1 257347495 JGDUMOBWECEMIZ-JYRZVLJFSA-N 404.594 6.654 0 50 HKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257349278 MYXPLINCZQMSCW-BHHLBRHISA-N 406.610 7.044 0 50 HKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@H](C)c5nc(C(C)(C)C)no5)(C4)C2)C3)cc1 437155370 VJECYLYYSBFRNW-BIRCCHQUSA-N 421.585 5.391 0 50 HKAA O=C(Nc1cnccc1Oc1ccccc1)c1cc2cc(Br)ccc2o1 499620254 WYVVVUHXYQVCCX-UHFFFAOYSA-N 409.239 5.635 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1c(C(F)F)cnn1C 1875304316 GXFAQFXSPLWDIU-UHFFFAOYSA-N 421.164 5.414 0 50 HKAA Cc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)c(C)c1 825716 ZLINNAOFMVNSCU-VWLOTQADSA-N 416.546 5.330 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)cc1OC 1088600 ZSYBGTBHBSIKJC-QGZVFWFLSA-N 412.489 5.410 0 50 HKAA O=C(NCCC1=CCCCC1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1096434 HPKHLFSXFHOZQU-UHFFFAOYSA-N 413.477 5.770 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1 1176724 FNJNLHLYJYFTJJ-UHFFFAOYSA-N 407.520 5.246 0 50 HKAA CC[C@@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 1245360 AGBGPZBVVPKMTG-CQSZACIVSA-N 410.543 5.891 0 50 HKAA Cc1cccc2c(C(=O)Oc3ccc(Cl)cc3Cl)cc(-c3ccccc3)nc12 2079462 VBPXIWHAFVRJLT-UHFFFAOYSA-N 408.284 6.736 0 50 HKAA Cc1ccc2c(c1)N(C(=O)c1cccc(F)c1)C(C)(C)c1ssc(=S)c1-2 2273236 YIOCLKZDUJQCLZ-UHFFFAOYSA-N 401.553 6.549 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(Cl)c1 2304891 BGBQHWJVADTHMR-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3)nc2c1 2495435 FKWFRCLMXGRQFA-UHFFFAOYSA-N 400.434 5.081 0 50 HKAA Cc1cccc(Nc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)cs2)n1 4410792 SIMFJJTXUSJSMM-UHFFFAOYSA-N 402.306 6.824 0 50 HKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1 4510426 WKTIUPMGNLXRGZ-HXUWFJFHSA-N 423.512 6.255 0 50 HKAA CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C 4538442 HBGGXOJOCNVPFY-UHFFFAOYSA-N 418.618 7.213 0 50 HKAA in-vitro Cc1ccccc1-n1nnnc1[C@@H](c1ccccc1)N(C)Cc1ccc2ccccc2c1 22077903 AQLJIUCQCTVIRF-AREMUKBSSA-N 419.532 5.345 0 50 HKAA C[C@@]12C(=O)[C@@](C)(C(c3ccccc3)=C1c1ccccc1)[C@@H]1c3cccc4cccc(c34)[C@H]12 25540476 YZJNINMFAVGVBQ-BCIHRMBNSA-N 412.532 7.241 0 50 HKAA CC[C@H]1[C@@H](O)[C@@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)O)[C@@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O)C[C@H]12 1857777619 ZXERDUOLZKYMJM-TXUZTDINSA-N 420.634 5.114 0 50 HKAA O=C(c1c(F)cccc1Cl)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 648396 PTSOPTCPIZALJO-UHFFFAOYSA-N 423.915 5.267 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)o1 1068231 BVZPFVUBCZQXFU-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2N2CCCCC2)cc1 1112464 KPWQJBUDYLLJRK-UHFFFAOYSA-N 413.521 5.490 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCCCC3)cc1 1188838 WWGLLKXCSVSTKT-UHFFFAOYSA-N 410.495 5.123 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccccc1Br 2102239 UAUSDBUZOYEAIA-UHFFFAOYSA-N 418.722 5.216 0 50 HKAA Cc1sc2nc(SC/C=C/c3ccccc3)n(Cc3ccco3)c(=O)c2c1C 2374752 GNKIUZXSKQXSQB-JXMROGBWSA-N 408.548 5.522 0 50 HKAA O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(COc2ccccc2Cl)o1 2768049 BUKOWBRRHCNJTK-UHFFFAOYSA-N 410.684 5.749 0 50 HKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc2c1Br 2786408 XBEJDYFGMUUVJR-UHFFFAOYSA-N 406.205 5.639 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCOc1ccccc1Br 2893386 LKFZKSZOKXHLEX-UHFFFAOYSA-N 405.075 5.383 0 50 HKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 4650780 MHKIJLUEUCOIOP-UHFFFAOYSA-N 415.940 5.496 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 8829929 SYSBSGFAVACICZ-UHFFFAOYSA-N 421.305 5.568 0 50 HKAA COc1ccc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)c(F)c1 12073380 PWPSPQBRRHUCGT-UHFFFAOYSA-N 404.913 5.119 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN[C@@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1 15062110 JMOHCDPSIBGHGQ-JOCHJYFZSA-N 409.553 5.209 0 50 HKAA Cc1cc(-c2nnc(SCC(=O)Nc3cc(Cl)ccc3C)n2C(C)C)cs1 17092557 ZACCTCREAMVPIM-UHFFFAOYSA-N 420.991 5.589 0 50 HKAA COCc1ccc(CN2CCC(c3[nH]ncc3-c3cccc(C(F)(F)F)c3)CC2)o1 19835549 WTKHHUSXYNKIIS-UHFFFAOYSA-N 419.447 5.215 0 50 HKAA O=C(N[C@H](c1ccccc1)c1ccncc1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 170640099 XNLVJHUWZUTWNT-XMMPIXPASA-N 418.418 5.685 0 50 HKAA CO[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@]1(C)CC3 257348006 ANHYVSUOAWVKKC-YAIPPODNSA-N 412.702 8.209 0 50 HKAA CC(/C=C\[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O 1775953739 SETVRSKZJJWOPA-LBOOPBMDSA-N 404.934 5.559 0 50 HKAA O=C(c1ccnc(OC2CCCCC2)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822128 FGDYFPAMGRNXHX-UHFFFAOYSA-N 414.933 5.130 0 50 HKAA CCCc1ccc(C(=O)NC2CCC(NC(=O)[C@H](C)CC3CCCC3)CC2)s1 2325853648 XSYXNPCMCYOJQP-IPJUCJBFSA-N 404.620 5.074 0 50 HKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccs3)cc2)cc1)c1cccs1 755117 QWIGXSOECTYZLY-UHFFFAOYSA-N 418.543 5.905 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1nc(-c2ccc(C)cc2)cs1 1245237 JDELULJJXIFMBR-UHFFFAOYSA-N 403.301 5.142 0 50 HKAA Clc1ccc(OCc2ccc(-c3nc(-c4ccc(Br)o4)no3)o2)cc1 1426577 BXJJLWQMPCEGMC-UHFFFAOYSA-N 421.634 5.585 0 50 HKAA COc1ccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2323155 GNDGKOAUTCPFQV-UHFFFAOYSA-N 406.283 5.812 0 50 HKAA CCCOC(=O)c1ccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2756033 HATJJAUHPURQMT-UHFFFAOYSA-N 411.281 5.325 0 50 HKAA CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 2846315 DIEIDOXEFBNEJZ-UHFFFAOYSA-N 415.924 5.741 0 50 HKAA CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 4095717 KZJWDPNRJALLNS-VJSFXXLFSA-N 414.718 8.025 0 50 HKAA endogenous,world Cc1cccc(CSCCNC(=O)c2ccc(CSc3ccccc3)cc2)c1 4363614 YQKUFROGLAGZDT-UHFFFAOYSA-N 407.604 5.951 0 50 HKAA Cc1ccccc1CN1CCC(CN(Cc2cccnc2)C(=O)c2cccs2)CC1 12318206 ZJRLVVHBUMMIDD-UHFFFAOYSA-N 419.594 5.006 0 50 HKAA O=C(c1csc2c1CCCC2)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 12435018 RYHUMSLGCKWWQX-XMMPIXPASA-N 413.546 5.291 0 50 HKAA Cc1ccccc1OCCCCn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21 13030832 GOIXUCOGVNXNNS-UHFFFAOYSA-N 421.585 5.299 0 50 HKAA CN(Cc1cc(-c2ccccc2)no1)Cc1nc(-c2ccc(C(F)(F)F)cc2)no1 19146233 QQPZOZJCKVVERR-UHFFFAOYSA-N 414.387 5.042 0 50 HKAA 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 38149313 ZXERDUOLZKYMJM-LNSSTFAQSA-N 420.634 5.114 0 50 HKAA Cc1ccc(Oc2cccc(C=C3CCN(C(=O)Nc4cccnc4)CC3)c2)nc1 115027257 PZCULUGUWUCJHA-UHFFFAOYSA-N 400.482 5.289 0 50 HKAA Cc1ccc(COc2cccc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c2)cc1 170621751 AUQXGXMSPIYYOU-NRFANRHFSA-N 412.530 5.062 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)[C@H](O)[C@]4(C)[C@@H]3CC[C@@]12C 257348480 FXLFOXWMRVVZAG-FEYHVHHTSA-N 404.679 6.439 0 50 HKAA 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 257357774 PUGBZUWUTZUUCP-ZXUTZKNJSA-N 400.691 7.635 0 50 HKAA Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(Oc4ccncc4)c3)c12 1875257815 IRYWQJVYMWEJJH-UHFFFAOYSA-N 412.405 5.231 0 50 HKAA CN(c1ccccc1)c1ccccc1NC(=O)c1ccc(Br)c2cn[nH]c12 2325839983 LBEHYECAOUJBRL-UHFFFAOYSA-N 421.298 5.346 0 50 HKAA CC[C@@H](C)Sc1ccc(NC(=O)c2ccc3c(Br)cnn3c2)c(C)c1 2325840932 YJLSYZLRAGUXNJ-CYBMUJFWSA-N 418.360 5.548 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)n2ccc3ccccc3c12 626853 MYRRVZMHFOKVNJ-UHFFFAOYSA-N 412.272 5.807 0 50 HKAA O=C(Nc1ccc(I)cc1)C(c1ccccc1)c1ccccc1 752215 LMPYUGVFCHBUHR-UHFFFAOYSA-N 413.258 5.062 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)[C@@H](C)Oc3ccc(Cl)cc3C)cc2)cc1 957934 NDGMGVXUYFASOF-QGZVFWFLSA-N 423.896 5.582 0 50 HKAA Cc1cccc(C)c1N(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1 1074025 REEAAYCKYZGIEU-UHFFFAOYSA-N 403.906 5.491 0 50 HKAA O[C@@H](c1ccccc1)c1nnc(SCc2ccccc2Cl)n1-c1ccccc1 1150996 QWNKCARKUQLIOD-FQEVSTJZSA-N 407.926 5.295 0 50 HKAA CCCc1cc(=O)oc2cc(C)cc(OCC(=O)c3ccc(Br)cc3)c12 1164377 UVGHMILJLZRQFA-UHFFFAOYSA-N 415.283 5.078 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccco4)cc3)nc2c1 1167316 QYLOAFKOLKNWEO-UHFFFAOYSA-N 405.479 5.338 0 50 HKAA CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(N)=O)c2)c(C(C)(C)CC)c1 1234722 ZRVGPUXWHKDSOZ-UHFFFAOYSA-N 410.558 5.178 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccc(Br)cc3)s2)cc1C 1241362 XYMBAJQJPBGCML-UHFFFAOYSA-N 403.305 5.228 0 50 HKAA O=C(COC(=O)c1ccccc1Br)c1ccc(C2CCCCC2)cc1 1858250 LJRGTHZVAZJJOG-UHFFFAOYSA-N 401.300 5.537 0 50 HKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)Nc1c(Cl)cccc1Cl 2806392 BONVLNIXTHMOKM-UHFFFAOYSA-N 424.740 5.835 0 50 HKAA CN(C)CCCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccccc1 4471472 BIMDMCJUWJXNSQ-XDOYNYLZSA-N 416.388 5.163 0 50 HKAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nnc(C3CCCCC3)s2)c1 4814265 ZJRBKDBZBZIZLT-UHFFFAOYSA-N 400.548 5.213 0 50 HKAA Cc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 12193823 USKDDIANAWHNFV-FYYLOGMGSA-N 409.316 6.544 0 50 HKAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CCC[C@@H](c2ccccc2)C1 13594821 UZIZJBJOFUMODC-MRXNPFEDSA-N 414.864 5.066 0 50 HKAA O=C(Nc1ccccc1Sc1ccccc1)c1cnn2c(-c3ccco3)ccnc12 13644479 IGRQWDSKYNWHLF-UHFFFAOYSA-N 412.474 5.393 0 50 HKAA Clc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccn3-c3ccccn3)C2)cc1 20600493 FPQYGNSJVDUEFQ-LJQANCHMSA-N 417.944 5.295 0 50 HKAA CCc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169617947 AXLJFPDAZQOYMK-GOZGONJHSA-N 422.572 6.798 0 50 HKAA CCOC(=O)Nc1ccc(NC(=O)OCC)c2c1[C@H]1C=C[C@H]2[C@]23C=C[C@@]12CC=CC3 254396602 SVKMCRRMXIRDJM-ICQFYHOOSA-N 406.482 5.467 0 50 HKAA CC(=O)Nc1sc(NC(=O)c2cc(-c3ccc(C)cc3)on2)nc1-c1cccs1 1775976076 OBNPLIJZBPCJGH-UHFFFAOYSA-N 424.507 5.046 0 50 HKAA Cc1cc(Oc2cc(Cl)ccc2CNc2ccc3nnc(C)n3n2)ccc1Cl 1776004684 OETGDBQQEMVQLE-UHFFFAOYSA-N 414.296 5.452 0 50 HKAA O=C(Nc1ccccc1)[C@@H]1C[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1857798376 BOUZJONOCQRJPU-FGZHOGPDSA-N 413.908 5.935 0 50 HKAA COc1ccc(CC(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1OC 1176779 SJOHRCMENKINJT-PGRDOPGGSA-N 416.521 5.225 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1C 1204014 YWVSCNSDBJBPAM-UHFFFAOYSA-N 423.310 5.571 0 50 HKAA Cc1c(C)c(C)c(CSCCC(=O)c2ccc(Br)cc2)c(C)c1C 2531685 BRTKSSGZJNJXQN-UHFFFAOYSA-N 405.401 6.497 0 50 HKAA Clc1ccc([C@H]2C[C@H](c3cccc(Br)c3)n3ncnc3N2)c(Cl)c1 2843026 BCWZFCJJGKXIJW-HZPDHXFCSA-N 424.129 5.494 0 50 HKAA COc1ccc(C2=C[C@@H](c3ccccc3)[C@@H](C(=O)C(C)(C)C)C(C(C)(C)C)=C2)cc1 2898641 NEYKOHBXESCUFS-UKILVPOCSA-N 402.578 7.080 0 50 HKAA CCc1ccc(C(=O)Nc2ccc(NC(=O)c3cc4ccccc4o3)c(OC)c2)cc1 4820752 AIXXUVWXSCCVKF-UHFFFAOYSA-N 414.461 5.508 0 50 HKAA COc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@@H](c3ccc(F)cc3)C2)cc1 5073926 OYDIFJZCOCCYHG-JOCHJYFZSA-N 415.295 6.497 0 50 HKAA O=c1c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)csc2ccc(Cl)cc12 8609865 MZRZXKIILVVNLF-UHFFFAOYSA-N 424.875 5.260 0 50 HKAA O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)Nc1ccc(Cl)cc1Cl 9380309 BWMFMCSKGHMDQD-UHFFFAOYSA-N 423.369 5.957 0 50 HKAA COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 12196405 CAIUBUCRIYIULJ-GHTZIAJQSA-N 424.909 5.430 0 50 HKAA S=C(Nc1cccc(Cl)c1)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330844 NRTOXWRNAVTIHZ-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20615204 IOCNZSFGDMZYJN-UHFFFAOYSA-N 418.274 6.699 0 50 HKAA CCC[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc(OC)c(OC)c3)=NN12 25559230 BRGNUEDQCNLUQT-XLIONFOSSA-N 421.324 5.680 0 50 HKAA Brc1cccc([C@H]2C=C(c3cccnc3)Nc3nc4ccccc4n32)c1 100644984 HVJIZAFKEPSZNJ-HXUWFJFHSA-N 403.283 5.250 0 50 HKAA O=C1C[C@H](c2cccc(Cl)c2F)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587523 HRTFWXUMSZMEBS-QGZVFWFLSA-N 404.872 5.956 0 50 HKAA O=C(Nc1ccccc1)[C@H]1C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 1857798377 BOUZJONOCQRJPU-VXKWHMMOSA-N 413.908 5.935 0 50 HKAA S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 1120835 INADUKNNQHITMT-UHFFFAOYSA-N 422.985 5.603 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)ccc1Cl 1207351 WYSDZGDPHNMBKD-UHFFFAOYSA-N 424.909 5.648 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc2c(c1)OCO2 2851638 HKWOIGGIHIWCHY-UHFFFAOYSA-N 406.825 5.438 0 50 HKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)CSc4ccc(Cl)cc4)c3)nc2c1 2886613 MDUAHCQHJBIBIJ-UHFFFAOYSA-N 422.937 6.496 0 50 HKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cccc(Cl)c1Cl 2935455 KUXHSRGODYTOAH-UHFFFAOYSA-N 415.301 6.228 0 50 HKAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(Oc3ccccc3)cc2)CC1 4671630 RNXNOVGUFLGYCH-UHFFFAOYSA-N 414.505 5.278 0 50 HKAA 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 5758807 YEYCQJVCAMFWCO-PXBBAZSNSA-N 414.674 7.569 0 50 HKAA biogenic,in-vitro O=c1c2ccccc2nc2sc(CSCc3ccc(Cl)c(Cl)c3)nn12 17087852 FVHUUQXSWVIQGY-UHFFFAOYSA-N 408.335 5.044 0 50 HKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20615301 WLPJFVQLQGPTNZ-UHFFFAOYSA-N 418.274 6.699 0 50 HKAA Cc1oc(-c2ccsc2)nc1CN1CCC(Oc2cccc(C(F)(F)F)c2)CC1 20868671 XYHYSEAAJOYZGG-UHFFFAOYSA-N 422.472 5.774 0 50 HKAA O=S(=O)(c1ccc(-c2ccccc2)cc1)N(Cc1ccc(F)cc1)Cc1ccco1 170623693 YQGSMTWSIRGYSD-UHFFFAOYSA-N 421.493 5.477 0 50 HKAA Cc1cc(NC(=O)N[C@H](c2cccs2)C(C)(C)CO)ccc1Oc1cccnc1 242273661 YETDDOYBHWEHBD-HXUWFJFHSA-N 411.527 5.125 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)oc2c1 1169876 AQZPJBXELSPWGX-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA Cc1cc(OCc2ccc(Cl)cc2Cl)c2c(-c3ccccc3)cc(=O)oc2c1 1797549 NPKMNEAFCJQXBD-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA O=C(Nc1ccc2c(c1)CCC2)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2768948 SAHVITIQSBWBJF-UHFFFAOYSA-N 404.420 5.075 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cccc(Cl)c1Cl 2927501 DAZRSYOPOBPCLK-UHFFFAOYSA-N 417.679 6.707 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1C)CC[C@@H](C(C)(C)C)C2 2984189 HIIZCIJLNAXRMZ-MRXNPFEDSA-N 412.599 6.117 0 50 HKAA CCn1c2ccccc2c2cc([C@H]3CC(=O)Nc4cc(OC)c(OC)cc43)ccc21 4800793 RAIHVVLXZSEHDR-QGZVFWFLSA-N 400.478 5.306 0 50 HKAA Nc1c(C(=O)Nc2cc(Cl)cc(Cl)c2)sc2nc3c(cc12)N1CCC3CC1 8763206 ZAXWIBBZRFKYKZ-UHFFFAOYSA-N 419.337 5.135 0 50 HKAA COc1cc([C@@H]2Nc3ccc(C)cc3[C@@H]3OCC[C@H]23)cc(Br)c1OC 35360453 JYKLTNKVDBRJQY-ZNZDAUKMSA-N 404.304 5.019 0 50 HKAA CCCC1(CCC)c2cc(Br)ccc2-c2ccc(Br)cc21 72232703 QQTBEFPDRHYPLE-UHFFFAOYSA-N 408.177 7.078 0 50 HKAA CCCC[C@H](CC)CC1(C[C@H](CC)CCCC)c2ccsc2-c2sccc21 115854377 NUCIQEWGTLOQTR-BGYRXZFFSA-N 402.713 9.289 0 50 HKAA C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@H](O)C[C@H]1O 142554346 LWQQLNNNIPYSNX-JQWURIRRSA-N 412.614 5.091 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254387881 YIGWOKYLCVPSEG-AFGNHBCKSA-N 404.679 6.439 0 50 HKAA Cc1ccc2nc(O)c(NS(=O)(=O)c3ccccc3C)c(-c3ccccc3)c2c1 328599628 SPOFISBOTBBGCH-UHFFFAOYSA-N 404.491 5.025 0 50 HKAA CC(C)n1ccc2ccc(C(=O)N3CCCC4=C[C@@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc21 409414209 IFQVDHKHKVDYQC-OUJSJNLKSA-N 417.597 5.257 0 50 HKAA FC(F)(F)c1cccc([C@H]2CCN(c3ncnc4c(C(F)(F)F)cccc34)C2)c1 1875356812 SLLPYXDNMAJORE-ZDUSSCGKSA-N 411.349 5.661 0 50 HKAA Oc1ccc(CNc2nc(Cl)nc3scc(-c4ccccc4Cl)c23)cc1 1875387918 FIVUWNLPJKZWSS-UHFFFAOYSA-N 402.306 5.983 0 50 HKAA S=C(c1cn(CCOc2cccc3ccccc23)c2ccccc12)N1CCCC1 1105140 DQVJIYPIVMRRFP-UHFFFAOYSA-N 400.547 5.645 0 50 HKAA aggregator C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 1141419 RUVSDHQPXGTTNQ-OALUTQOASA-N 418.562 5.438 0 50 HKAA COc1ccc(-c2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1OC 1179189 QORCPYHAOJFXFT-UHFFFAOYSA-N 412.515 5.164 0 50 HKAA O=C(C1CCN(C[C@H]2CC=CCC2)CC1)N(CCc1ccccc1)Cc1ccccc1 1179433 YQOMPOSDHNZJER-VWLOTQADSA-N 416.609 5.326 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(Cl)cc1Cl 1216693 NSPPLQCBNKPIFD-UHFFFAOYSA-N 418.667 6.102 0 50 HKAA Cc1ccc(C(=O)c2ccc(CCc3ccc(C(=O)c4ccc(C)cc4)cc3)cc2)cc1 1670094 UKPMUAIJGCXPBB-UHFFFAOYSA-N 418.536 6.551 0 50 HKAA Cc1cc(O[C@H](C(=O)O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2239508 PKNZZFJXWYSIPV-DEOSSOPVSA-N 414.457 5.205 0 50 HKAA COc1ccc(-c2cc(=O)oc3cc(OCc4ccc5ccccc5c4)ccc23)cc1 2811866 HOBBEWKDZJYYOZ-UHFFFAOYSA-N 408.453 6.201 0 50 HKAA biogenic CCn1c2ccccc2c2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21 2824298 OCUQLQJBENUXHZ-UHFFFAOYSA-N 404.466 5.093 0 50 HKAA O=c1oc2ccccc2cc1-c1nnc(Nc2cc(C(F)(F)F)ccc2Cl)s1 2956012 RCKCJVJMRGCZCY-UHFFFAOYSA-N 423.803 5.727 0 50 HKAA O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1 2978835 ZJYJXPHAXNKNPG-UHFFFAOYSA-N 406.485 5.710 0 50 HKAA Cc1ccn2c(NC(=O)c3cccc(Br)c3)c(-c3ccccc3)nc2c1 4599063 UCMWEBSFQHHFGA-UHFFFAOYSA-N 406.283 5.325 0 50 HKAA CC(=O)N(c1nc(/C=C/c2nc3ccccc3n2-c2ccccc2)cs1)C1CC1 328589724 HAORPKYXMSKBIA-SDNWHVSQSA-N 400.507 5.168 0 50 HKAA COCCCN(C(=O)C[C@@H]1CCC[C@@H]2CCCC[C@@H]21)[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 1875343261 GTPFFFQDINOIMC-YFZYAMFLSA-N 401.635 5.673 0 50 HKAA CCC[C@H](N[C@@H]1CCc2cn(C(C)C)nc2C1)c1ccc(Oc2ccccc2)cc1 2325822161 GSGNMORIIOLSHJ-RDGATRHJSA-N 403.570 6.245 0 50 HKAA Cc1nc2ccc(N(C)C(=O)c3cc(-c4ccc(Cl)cc4)n(CC4CC4)n3)cc2[nH]1 2325839792 FGPQDGPBRCNBFH-UHFFFAOYSA-N 419.916 5.075 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3ccc(Cl)cc3)cc12 637424 PXVGHMLXYMDARL-UHFFFAOYSA-N 404.853 5.062 0 50 HKAA Cc1ccc(COC(=O)Nc2ccc(C)c(NC(=O)OCc3ccc(C)cc3)c2)cc1 641158 QGQJTLMFBCWPEY-UHFFFAOYSA-N 418.493 6.109 0 50 HKAA COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2cc(C)ccc2C)cc1OC 720675 ZXNWFRRLSSTQHE-DQEYMECFSA-N 417.505 5.165 0 50 HKAA O=C(Nc1nccs1)c1cc(-c2cccc(Br)c2)nc2ccccc12 997267 IAWXQMGWVFWWPQ-UHFFFAOYSA-N 410.296 5.373 0 50 HKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2cc(Br)ccc2oc1=O 1052546 HTOPBHODOYVCCJ-UHFFFAOYSA-N 413.054 5.115 0 50 HKAA O=C(c1ccc(Cl)c(Cl)c1)N1CCN(c2nc(-c3ccccc3)cs2)CC1 1060682 WILIDUYDFNJSSK-UHFFFAOYSA-N 418.349 5.079 0 50 HKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(Cl)c1 4854241 QHOGPGRCYZYVKW-PXNSSMCTSA-N 401.318 6.297 0 50 HKAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(Cc2cccc(Cl)c2)C1 11937724 JWJXQLGROHUBJY-IBGZPJMESA-N 421.928 5.378 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1Cc1cccc(F)c1F 12319203 PCOHQQISOOURRI-QFIPXVFZSA-N 423.463 5.145 0 50 HKAA Cc1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)cc1Cl 13330482 UGFFBJAXWVWVSE-UHFFFAOYSA-N 409.317 5.495 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc21 19841277 CAZCKDVLYUGUMO-UHFFFAOYSA-N 417.984 5.786 0 50 HKAA c1cncc(CN(Cc2ccc3c(c2)CCO3)C[C@H]2CCCN(C3CCCCC3)C2)c1 67724879 NLZSWYWYVTZSIB-XMMPIXPASA-N 419.613 5.063 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 257355482 AWYDNKRGSOPYQB-PGFPOACRSA-N 400.691 7.779 0 50 HKAA c1cc(OCC2CCCCC2)ccc1CN1CCCC[C@@H]1c1nnc(C2CCC2)o1 1875357328 BSBUICMMIJGBLU-HSZRJFAPSA-N 409.574 6.023 0 50 HKAA Cc1c(Br)cccc1S(=O)(=O)Nc1ccccc1-c1ccccc1 2325817159 XWZBTWYDYBAZGI-UHFFFAOYSA-N 402.313 5.225 0 50 HKAA CCCOc1ccc2c(c1)C[C@H](C)N(C(=O)c1ccc(-c3csnn3)cc1)[C@@H]2C 2325862371 RISJFXJQKBZZGT-JKSUJKDBSA-N 407.539 5.142 0 50 HKAA Cc1oc2cc(OCC(=O)OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1 630299 QJUHUBAFPAESBT-UHFFFAOYSA-N 416.429 5.016 0 50 HKAA biogenic COc1cc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc(OC)c1OC 830225 URRSXUIEVYPBNZ-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA Cn1ccnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 852677 VESMGYBNDMVCEJ-UHFFFAOYSA-N 421.469 5.361 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccncc2)sc(C)c1-c1ccc(Cl)cc1 937571 HYPDCQJTMRHHSX-UHFFFAOYSA-N 400.887 5.201 0 50 HKAA CCC(=O)Nc1ccc(C(=O)O[C@H](C(=O)c2ccc(C)c(C)c2)c2ccccc2)cc1 992895 NPHMQBFUQFDEBZ-VWLOTQADSA-N 415.489 5.433 0 50 HKAA CC(C)Oc1cccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c1 1111708 WPVWRLCZCNQTDR-UHFFFAOYSA-N 406.873 5.113 0 50 HKAA Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3cccs3)ccc12 1152745 UWIFJFUTIHDNNB-UHFFFAOYSA-N 420.346 6.166 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(SCc3ccccc3F)s2)cc1 1168872 CNWQZFLGLLTOGI-UHFFFAOYSA-N 404.492 5.012 0 50 HKAA O=C(Nc1c(C(=O)Nc2ccccc2)cnn1-c1ccccc1)c1ccccc1Cl 1188675 WDBGCITVZYKALT-UHFFFAOYSA-N 416.868 5.030 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1 2213104 BNUXRVMZQYIGGP-UHFFFAOYSA-N 419.304 5.010 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4c(Cl)cccc4Cl)cc3)sc2c1 2957793 SAQCHAQZVMCRJS-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA C[C@@H]1C[C@H](N(C(=O)c2cccc(Br)c2)c2ccccc2)c2ccccc2N1 2981064 FCOANDILHCHPAI-ZHRRBRCNSA-N 421.338 6.041 0 50 HKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccc(C)cc4)c3C)C2)cc1 4912257 YJCMTGQSDPCKAG-HXUWFJFHSA-N 417.505 5.300 0 50 HKAA CCOc1ccccc1/C=c1/sc2nc(-c3ccccc3)c(-c3ccccc3)n2c1=O 8846621 CZIUPWMQSAAPOK-OQKWZONESA-N 424.525 5.036 0 50 HKAA Cc1ccccc1[C@H]1CCCN(C(=O)c2cc(COc3c(C)cccc3C)on2)C1 12058221 OBNZSNFHYSLCFB-FQEVSTJZSA-N 404.510 5.199 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)N1CCC[C@H](C(=O)c2cccc(C(F)(F)F)c2)C1 12297724 RZZNCNYIVVCSAP-HNNXBMFYSA-N 424.850 5.794 0 50 HKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 12417693 QAYPNOUDDNDCLS-HDICACEKSA-N 401.510 5.887 0 50 HKAA Cn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccc(Cl)c(Cl)c1 17091321 UOLGBZBKVHYFCN-UHFFFAOYSA-N 418.271 6.100 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(C/C=C/c4ccccc4)CC3)ccc21 19536564 HPSARTYEDBFIGM-DHZHZOJOSA-N 409.577 5.645 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccccc2)cc1 19912175 GAVHQAQLYGBBOE-RBBKRZOGSA-N 423.285 5.831 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H](O)CC(=O)O 27638827 IBFIBMHGNMSQLB-HUDVFFLJSA-N 405.579 5.084 0 50 HKAA in-vitro Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100720464 YIIGYUNCCICRRB-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA O=C(CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 222064202 TYSBSPPWMGVOLY-HRBPYXDQSA-N 422.329 5.348 0 50 HKAA COC(=O)Cc1c(C)nc2ccc(Br)cc2c1-c1cccc(Cl)c1 225494970 UWKMMIYSMDTMPX-UHFFFAOYSA-N 404.691 5.342 0 50 HKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2OC)c1 248247041 MUHKSDVPTPALKA-URXFXBBRSA-N 420.896 5.600 0 50 HKAA C[C@H]1C(=O)NCCc2ccc(OCc3cc(-c4cccc(F)c4F)ccc3F)cc21 1875359685 MSBGWZZEJYKGEY-CQSZACIVSA-N 411.423 5.126 0 50 HKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c(C(C)C)c1 826068 KCBRMOCMJVGUGE-UHFFFAOYSA-N 410.583 6.406 0 50 HKAA CC(=O)N1CCc2cc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)ccc21 952998 BOPDSYILCIAZEY-QHCPKHFHSA-N 402.519 5.068 0 50 HKAA Cc1ccc(CN2C(=O)[C@@](O)(c3c[nH]c4ccccc34)c3cc(Cl)ccc32)c(C)c1 1066826 RUPQOEALIIJGRD-VWLOTQADSA-N 416.908 5.221 0 50 HKAA Cc1cccc2c(C(=O)Nc3ccc4c(c3)OCO4)cc(-c3ccccc3Cl)nc12 1073555 SQQCOSMGLXUZQB-UHFFFAOYSA-N 416.864 5.845 0 50 HKAA O=C(Nc1nnc(CCc2ccccc2)s1)C1c2ccccc2Oc2ccccc21 1112528 CGWHOUZQPBTKRQ-UHFFFAOYSA-N 413.502 5.200 0 50 HKAA Cc1ccccc1C(=O)NC[C@@]1(C)C[C@@H](NC(=O)c2ccccc2C)CC(C)(C)C1 1113115 CPRANGJWOZIDSZ-FNZWTVRRSA-N 406.570 5.048 0 50 HKAA O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1)c1ccccc1Cl 2846195 FMWZYZXQLXKLRO-LJQANCHMSA-N 400.703 5.622 0 50 HKAA CCOc1ccccc1C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 4820652 WEWFCMVJHHIOSY-UHFFFAOYSA-N 400.503 6.128 0 50 HKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1ccc(OC)cc1)C2 4912568 RURLGFWSNKIQSB-IBGZPJMESA-N 423.553 5.626 0 50 HKAA Cc1ccc(N2C(=O)c3oc4cc(C)c(C)cc4c(=O)c3[C@@H]2c2ccccc2F)cc1 5050936 OBSKRDVALZHYSL-QHCPKHFHSA-N 413.448 5.607 0 50 HKAA Cc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)c3c2-c2ccccc2CC3)cc1 5416860 IXOAWACJVUXIDG-UHFFFAOYSA-N 424.567 7.371 0 50 HKAA Cc1csc(CN(C)C(=O)c2ccc3oc(CCCc4ccccc4)nc3c2)n1 11879937 BCCJXUKKSBCFGW-UHFFFAOYSA-N 405.523 5.040 0 50 HKAA Clc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@H]3[C@H](c4ccccc4)N23)cc1 34862138 LYDNKZCLCAPWHA-JJYZUEOJSA-N 423.741 6.030 0 50 HKAA Cc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100708349 CCSMNTBDSZUBNP-IRLDBZIGSA-N 420.310 5.395 0 50 HKAA O=C1C[C@]2(c3ccccc31)c1ccccc1[C@@]1(c3ccccc3)c3ccccc3C(=O)[C@H]21 100820882 FYBGQGQDKPCNAS-DYIKCSJPSA-N 412.488 5.720 0 50 HKAA C[C@@H](CCc1ccccc1)NC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221975004 WKJSVUYKQBFMRJ-RMSHUQCMSA-N 404.392 5.248 0 50 HKAA FC(F)(F)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1-c1ccccc1 334160328 BDPICTDKUDZMMA-UHFFFAOYSA-N 407.317 6.101 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775977300 SRCOLMCKKPKVIM-MOPGFXCFSA-N 404.922 6.359 0 50 HKAA CC(=O)Nc1cc(Cl)c(C)cc1OCc1cc(-c2cccc(F)c2F)ccc1F 1875360008 WEYSRBKNXRNGPF-UHFFFAOYSA-N 419.830 6.270 0 50 HKAA CC(C)(C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCO3)cc1 635352 LVTKKCGLRCIEDG-HSZRJFAPSA-N 400.478 5.484 0 50 HKAA COc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(Cl)cc3)c1)CC2 1227207 MNPXOZYKXJWBQN-UHFFFAOYSA-N 409.913 5.708 0 50 HKAA biogenic Cc1sc2nc(SCCOc3ccccc3)n(-c3ccccc3)c(=O)c2c1C 1801628 LRCDRXWZUNHRND-UHFFFAOYSA-N 408.548 5.235 0 50 HKAA CC(C)OP(=O)(OC(C)C)c1nc2ccccc2c(Nc2ccccc2)c1Cl 2701447 DNTAUBNICHTMKC-UHFFFAOYSA-N 418.861 6.300 0 50 HKAA C[C@H](NC(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1)c1cccs1 11879047 UPVLHVPMCKCBTO-KRWDZBQOSA-N 417.534 5.199 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cccc4cnccc34)C2)c(C)c1 12002395 SHOVQSFNZTWFPI-FQEVSTJZSA-N 417.553 5.183 0 50 HKAA CCCNC(=O)N1[C@H](c2ccc(C)s2)[C@@H](C)C(=O)[C@@H](C)[C@@H]1c1ccc(C)s1 13370226 JTTUPFIXSMWWNL-DJDHSFSDSA-N 404.601 5.485 0 50 HKAA Cc1cccc(-c2ncc(CN[C@@H](C)c3cnn(-c4ccc(F)cc4F)c3C)cn2)c1 55341686 SEIHGKCUJYFWCK-INIZCTEOSA-N 419.479 5.075 0 50 HKAA O=C(NC[C@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1)c1cccs1 77555913 SSLGZKOZUXOPBQ-MRXNPFEDSA-N 414.958 5.304 0 50 HKAA FC(F)Oc1ccccc1[C@@H]1C=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn21 100716803 LVIIYNFCXIKWOP-NRFANRHFSA-N 416.431 5.603 0 50 HKAA CC[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257358114 RTLUSWHIKFIQFU-GYOAEFPOSA-N 412.702 8.089 0 50 HKAA Cc1ccccc1C[C@@H](CO)CN[C@@H](CC(C)C)c1cccc(Br)c1 2325842440 YOVUCYYKOBRHRR-GCJKJVERSA-N 404.392 5.286 0 50 HKAA Cc1ccc(OCC(=O)Nc2sc(-c3ccccc3)nc2C)c2c1[C@H](C)CC2=O 2325866672 VVAFLAHKWZRFKD-CQSZACIVSA-N 406.507 5.134 0 50 HKAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc4ccccc24)C3=O)cc1 850654 SAEBLOCZAMRYAF-UHFFFAOYSA-N 422.440 5.391 0 50 HKAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1cccc(Br)c1 1146017 OYFFKAHKGHZQKL-UHFFFAOYSA-N 401.285 5.015 0 50 HKAA Brc1ccc(-n2c(SCc3ccccc3)nnc2-c2cccnc2)cc1 1243368 AGQVHGPXLGPHHG-UHFFFAOYSA-N 423.339 5.384 0 50 HKAA FC(F)(F)c1cccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)c1 1431311 WXLSVRDPPQPYJN-UHFFFAOYSA-N 402.357 5.392 0 50 HKAA ClC(c1ccccc1)(c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1 1672036 JWLJITRPNAZVRK-UHFFFAOYSA-N 403.352 7.352 0 50 HKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccccc2Br)c2ccccc2)cc1 1865149 PTXXRBALGIQSCO-OAQYLSRUSA-N 409.279 5.539 0 50 HKAA CCCCOc1ccc(-c2nnc(-c3ccc(-c4ccc(OC)cc4)cc3)o2)cc1 2066903 IRFPQPMREYNYLI-UHFFFAOYSA-N 400.478 6.258 0 50 HKAA O=c1c2ccccc2nc(SCc2ccccc2Cl)n1-c1ccc(Cl)cc1 2259897 GCZLFUCFAYTIIL-UHFFFAOYSA-N 413.329 5.985 0 50 HKAA CSc1cccc(NC(=O)C2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1 2997894 PKUJPIXJYQZIMW-UHFFFAOYSA-N 423.365 5.206 0 50 HKAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910951 MDEIQOJLELEDEK-LZFQIVBZSA-N 407.554 5.879 0 50 HKAA COc1ccc([C@@H](N2CCCCC2)[P@@](=O)(c2ccccc2)N2CCCCC2)cc1 5661668 IMOVVWMXAMCKHN-OUTSHDOLSA-N 412.514 5.269 0 50 HKAA COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 19925434 NFPZZIKTRYUPHY-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA O=C(CCn1ccc2ccccc21)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 138398197 SJNIVTYTKCEORH-QHCPKHFHSA-N 408.505 5.008 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3nc(-c4ccc(Cl)cc4)c(C)s3)C(=O)[C@H]21 229927575 ZXAOMJKVEMPICG-JOCBIADPSA-N 412.942 5.254 0 50 HKAA CC(C)[C@H](O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257446951 IOWMKBFJCNLRTC-JAAOMNDQSA-N 402.663 6.360 0 50 HKAA Cc1cc(Cl)ccc1Cc1nc(C2CCOCC2)nn1-c1cccc(Cl)c1 1875348122 XXNYMQWVGHWNQI-UHFFFAOYSA-N 402.325 5.367 0 50 HKAA C[C@]12C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 629967 AWDPARDQOMRTRR-CNZZAIDXSA-N 415.492 5.627 0 50 HKAA CC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)n2-c2ccccc2)c1C 1065273 VZEHKADWTBTQJR-UHFFFAOYSA-N 417.534 5.947 0 50 HKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 1167285 IARJTWHWHHIRDZ-UHFFFAOYSA-N 400.478 5.944 0 50 HKAA C[C@H](Oc1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2233830 ZWMIXXYQWLVEQO-JTQLQIEISA-N 409.298 5.629 0 50 HKAA COc1ccc(C(=O)COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2297931 CLIKRGUWWVJIQT-UHFFFAOYSA-N 420.848 5.384 0 50 HKAA biogenic CC(C)CCN1C=C/C(=C\c2cc[n+](CCC(C)C)c3ccccc23)c2ccccc21 2509999 OPYVFVSPWOXGSM-UHFFFAOYSA-N 411.613 7.094 0 50 HKAA in-vitro O=C(Nc1cccc2ncccc12)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2811959 CXMPYIHDEQWDTM-UHFFFAOYSA-N 409.876 6.356 0 50 HKAA Cc1scc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)c1-c1ccccc1 4750603 QSTUSMCQAXDJQH-UHFFFAOYSA-N 404.535 5.602 0 50 HKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 5051083 UUNWSBZFNPDDCD-UHFFFAOYSA-N 401.453 6.558 0 50 HKAA COc1ccc(-c2c(-c3ccc(Cl)cc3)nn(-c3ccccc3)c2N)cc1OC 5720835 KJBYWWOMDODOTO-UHFFFAOYSA-N 405.885 5.459 0 50 HKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2c(C)cccc2C)n1 6791196 HNVPPVHTGJJHEU-UHFFFAOYSA-N 412.324 6.100 0 50 HKAA O=C(Nc1ccc2oc(-c3cncc(Br)c3)nc2c1)c1cccc(F)c1 8922411 TXHMHHWRIAJOFS-UHFFFAOYSA-N 412.218 5.044 0 50 HKAA O=C(CCC1CCN(Cc2ccccc2OC(F)F)CC1)Nc1ccccc1Cl 12573621 OGPUFLFSYGMXGK-UHFFFAOYSA-N 422.903 5.572 0 50 HKAA O=C(CCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1ccc(Br)cc1 16474761 RXBMPBYMFUQROD-UHFFFAOYSA-N 420.306 5.622 0 50 HKAA COc1ccc([C@H](NCc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc1 19883220 FEBNNVSYKXRBBC-HSZRJFAPSA-N 419.502 6.022 0 50 HKAA Clc1ccccc1-c1cncnc1[C@@H]1CCCN(Cc2nc3ccccc3s2)C1 20777334 RRPRSAQZXXQLAY-MRXNPFEDSA-N 420.969 5.786 0 50 HKAA Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101054917 CZXVQJVCWMCNKX-XQVMISGQSA-N 417.508 5.419 0 50 HKAA CCc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C1=O 245235107 HRJPWCOIITWIBB-NLJWQWLVSA-N 409.529 5.716 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(C)C)cc2)cc1 245241827 QKQNMXXECUEYFO-BDYUSTAISA-N 412.533 6.451 0 50 HKAA Cn1cc(CCCC(=O)N[C@@H](c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 253408065 KJKWEOWOZXUUHD-SANMLTNESA-N 422.532 5.283 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(Cl)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348248 CSMNIQHGEOBTDX-ZDSZTMLKSA-N 423.125 7.830 0 50 HKAA N=C(O)[C@@H](N[C@@H]1CCc2c(Br)cccc21)c1cccc(Br)c1 328590728 GYAKHRPKVIDTFE-CVEARBPZSA-N 424.136 5.065 0 50 HKAA COC(=O)[C@H](O)[C@@](SCc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1 334162893 GDTOMHPRMAQPTJ-JTHBVZDNSA-N 412.938 5.051 0 50 HKAA Cc1ccc2[nH]cc(CCC(=O)Nc3ccc(-n4cccn4)cc3C(F)(F)F)c2c1 470830975 JUXBIJBGFVHHTI-UHFFFAOYSA-N 412.415 5.252 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2cnc(-c3ccc(C)cc3C)cc12 638973 KQDQXAGNSLYIJL-UHFFFAOYSA-N 416.452 5.165 0 50 HKAA CCOC(=O)c1cnc2ccc(Br)cc2c1Nc1ccc(C(C)=O)cc1 951950 LAJUNVAOYANIRM-UHFFFAOYSA-N 413.271 5.120 0 50 HKAA Cc1cc(OCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc(C)c1Cl 1053216 VAOTVRRPISLMRC-UHFFFAOYSA-N 414.933 5.037 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1Cl)c1ccco1 1184301 QYQXCRFQXOCCKF-UHFFFAOYSA-N 409.656 5.744 0 50 HKAA C[C@@H]1C[C@H](OC(=O)c2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC(C)(C)C2)CC(C)(C)C1 1695341 ATHBXDPWCKSOLE-WTGUMLROSA-N 414.586 6.430 0 50 HKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1 1864337 VWJKJWMCQMEZSH-MHZLTWQESA-N 406.481 5.986 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1ccc(O[C@H](C)C(=O)OC2CCCCC2)cc1 1916110 KNMBQQKXJHRASO-MRXNPFEDSA-N 415.917 5.544 0 50 HKAA COC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3cccc(C)c3)cc12 2529472 SXYOGNQTEFPBBG-UHFFFAOYSA-N 420.468 5.481 0 50 HKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1 2811525 DMQYJXUHYDRDHG-UHFFFAOYSA-N 402.519 6.313 0 50 HKAA O=C(NCc1ccc2c(c1)OCO2)c1ccc(CSc2ccc(Cl)cc2)cc1 2852342 ISNSWPUJLNAKOY-UHFFFAOYSA-N 411.910 5.291 0 50 HKAA Clc1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)cc1Cl 2860968 NWUHECOYUHPIJI-UHFFFAOYSA-N 416.127 6.098 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccc(Cl)c(Cl)c2)cc1 5073976 GZJMWOJCEITGHL-QFIPXVFZSA-N 415.295 6.497 0 50 HKAA CCCCCOc1ccc(/C=C/C(=O)NCc2csc(-c3ccccc3)n2)cc1 6398539 IWNLWWAMSQGVDD-NTCAYCPXSA-N 406.551 5.709 0 50 HKAA CCOc1ccccc1CNc1nc(C)c(-c2ccn(Cc3ccsc3)n2)s1 12038125 ZURAQTWYSNFXFA-UHFFFAOYSA-N 410.568 5.436 0 50 HKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1OC 12192427 RDTQREDQOSTTBU-YKSBVNFPSA-N 420.896 5.600 0 50 HKAA C[C@H]1CN(c2ncnc3scc(-c4ccc(-c5ccccc5)cc4)c23)C[C@@H](C)O1 12561747 IKECPJZTMBXKON-CALCHBBNSA-N 401.535 5.639 0 50 HKAA CSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1 13331629 YFACPXDEEZLNRW-UHFFFAOYSA-N 400.935 5.568 0 50 HKAA Fc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c(Cl)c1 67713607 HCZKBISMHMNDLB-UHFFFAOYSA-N 415.984 5.531 0 50 HKAA CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]12 1848443605 IQDKIMJGXXRZGR-MWNIJOOOSA-N 416.646 5.698 0 50 HKAA O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305425 DHTVFGOBFZFJAV-RDJZCZTQSA-N 416.365 6.182 0 50 HKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)c(OC(F)(F)F)c3)o2)nc1-c1ccccc1 1875391435 WJVZDRHKMMUBOM-UHFFFAOYSA-N 418.802 6.864 0 50 HKAA CC1(C)CN(C(=O)CCc2nc3cc(Br)ccc3s2)c2ccccc21 2325776385 GYOJVUSEUYRRIT-UHFFFAOYSA-N 415.356 5.316 0 50 HKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)NC1CC(c2cccc(Cl)c2)C1 2325866787 ZVBLJIGAHIBTDY-UHFFFAOYSA-N 403.353 5.732 0 50 HKAA CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2 538127 DCTLJGWMHPGCOS-UHFFFAOYSA-N 404.462 5.564 0 50 HKAA aggregator,biogenic,in-vitro O=C(O)C1[C@@H](c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@@H]1c1ccccc1 659558 NVOKBONTLOAJKA-TYPLQMOASA-N 422.480 5.643 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4C(C)C)cc3)sc2c1 1808232 WGLFDFMEPCAGLM-UHFFFAOYSA-N 416.546 6.413 0 50 HKAA c1ccc2sc(SCCOCCSc3nc4ccccc4s3)nc2c1 2073234 NAIYVZDGFCFPDE-UHFFFAOYSA-N 404.607 5.807 0 50 HKAA Cc1cc(C)cc(OCCOc2ccc(/C=C3\N=C(c4ccccc4)OC3=O)cc2)c1 2987824 SLYWXERLCLRQQM-ULJHMMPZSA-N 413.473 5.106 0 50 HKAA CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@H]2C1=O 2990507 MIRYABUMGZGVDA-QDBPJBAASA-N 423.512 5.046 0 50 HKAA biogenic CSc1nnc2c(n1)O[C@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 3003059 VMBICYMEXKWCLJ-OAQYLSRUSA-N 414.490 5.556 0 50 HKAA c1ccc(Cn2c(-c3ccccc3)cc3c2[C@@H](c2ccccc2)Oc2ccccc2-3)cc1 3185611 TXCRPSSBZSPFPF-SSEXGKCCSA-N 413.520 7.352 0 50 HKAA CN(C(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)C1CCCCC1 11664629 NSRCDWPPHBYFQU-UHFFFAOYSA-N 407.461 5.486 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccc(F)c1)CC2 19732620 XIVNMGKXOYGONW-DEOSSOPVSA-N 411.904 5.644 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc5c(c4)OCO5)nc32)cc1 20602850 FHIIHKJAZDCHKN-UHFFFAOYSA-N 409.392 5.071 0 50 HKAA COc1ccccc1-c1cc(C(F)F)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1 20615253 YTGUDIPBWSQZDJ-UHFFFAOYSA-N 411.427 6.296 0 50 HKAA O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCC[C@H]1c1cccs1 21150674 JGUKTOCZJLXHDK-KRWDZBQOSA-N 424.476 5.373 0 50 HKAA CC[C@@H](C)c1ccc(OCCCOc2cccc(/C=C3\SC(=N)NC3=O)c2)cc1 23128370 JSEYMIRQUFRYMI-KQRQPNSISA-N 410.539 5.187 0 50 HKAA CC(C)CCC[C@H](C)CCC[C@@H](C)CCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C 38141548 PRAKJMSDJKAYCZ-XJYHXZFBSA-N 422.826 11.084 0 50 HKAA biogenic,in-man CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1 170172514 JUEAPPHORMOWPK-UHFFFAOYSA-M 411.174 6.189 0 50 HKAA CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](CC1CCCCC1)C(=O)O 224646982 SZQWVTJZNYDCRV-HSZRJFAPSA-N 407.510 5.291 0 50 HKAA CCC(CC)N(C(=O)c1csc(-c2ccccn2)n1)[C@H]1CCCc2cccnc21 225696705 KHYNYERWGULQSO-FQEVSTJZSA-N 406.555 5.309 0 50 HKAA C[C@@H](c1nc(O)c2c(-c3ccccc3)csc2n1)N1CCC[C@H]1c1cccn1C 242196969 XGOLHSORZMIRMQ-KXBFYZLASA-N 404.539 5.301 0 50 HKAA COc1ccc(C2=C(Sc3ccc(F)cc3)c3ccc(OC)cc3[S@]2=O)cc1 247984054 YILGBDSKRAUSBG-MUUNZHRXSA-N 412.507 5.582 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)[C@H](O)[C@]4(C)[C@H]3CC[C@@]12C 257348482 FXLFOXWMRVVZAG-PRHUOYBISA-N 404.679 6.439 0 50 HKAA COc1cc(C(=O)Nc2c(C)cccc2C(C)C)c(Br)c(OC)c1OC 622491 VZBQOMHRZHIQLB-UHFFFAOYSA-N 422.319 5.159 0 50 HKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(Cl)cc3)cc12 623830 OZZYKXULDOAMFK-UHFFFAOYSA-N 409.663 5.523 0 50 HKAA biogenic COc1cc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccccc1 953847 PKMYQBBKYZMNHO-WYMLVPIESA-N 401.462 5.129 0 50 HKAA COc1cccc(NC(=O)c2c(Oc3ccc(F)cc3)nc(C)c(Cl)c2C)c1 974238 SMDMLBYIMHJRHT-UHFFFAOYSA-N 400.837 5.544 0 50 HKAA COC(=O)[C@H](Oc1cc(C)cc2oc(=O)cc(-c3ccccc3)c12)c1ccccc1 1129422 KWORWZXPOLTQEB-XMMPIXPASA-N 400.430 5.062 0 50 HKAA CC1=C(C(=O)Nc2ccc(C)cc2C)[C@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156275 SVVPTKMNFKSCCJ-GOSISDBHSA-N 420.365 5.042 0 50 HKAA O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccc(F)cc2)s1 1220073 AUDHYYGNUUQVPX-RMKNXTFCSA-N 406.404 5.544 0 50 HKAA CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2c(C)cccc12 2079503 VMFVGPNQOVIUKI-UHFFFAOYSA-N 412.327 6.320 0 50 HKAA c1ccc(C2=C(c3ccccc3)N=NC(c3ccccc3)=C(c3ccccc3)N=N2)cc1 4578649 CFTFRXWBXHLEJY-UHFFFAOYSA-N 412.496 7.956 0 50 HKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 4794589 AJUTWKNLDJKLJI-GOSISDBHSA-N 408.542 5.181 0 50 HKAA COc1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc(OC)c1OC 5051062 RDFOTAYLJFEPHZ-UHFFFAOYSA-N 413.857 5.410 0 50 HKAA O=C(O)c1ccc2nc(-c3ccc(Br)cc3)c(-c3ccccc3)nc2c1 5685048 MIZLEPSXPUORTE-UHFFFAOYSA-N 405.251 5.425 0 50 HKAA Cc1ccccc1C[C@@]1(CO)CCCN(C(=O)c2cccc(-c3ccc(F)cc3)c2)C1 12596580 VMHWMBUECAVXTA-MHZLTWQESA-N 417.524 5.259 0 50 HKAA CC[C@H](C)c1ccc([C@H](CC)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13320490 VHNTXIKVHRSWRV-UGSOOPFHSA-N 412.883 7.145 0 50 HKAA S=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13329377 NZHAJSTZUPSNCF-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccc(Cl)cc1Cl 17089476 RZCULIOYWJHJBD-NEPJUHHUSA-N 413.326 5.255 0 50 HKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 20599607 FWEYLYYRRVKQTH-OAHLLOKOSA-N 409.436 5.449 0 50 HKAA O=C1COc2ccc(C3=Nc4ccccc4S[C@H](c4ccc(Cl)cc4)C3)cc2N1 43573893 CRJBLXWXJFLGPS-QFIPXVFZSA-N 420.921 6.029 0 50 HKAA Cc1cc(C)c(NC(=O)N2CCSC[C@H]2c2cccc(C(F)(F)F)c2)c(C)c1 170600034 KTHYTZPADAANFL-SFHVURJKSA-N 408.489 5.953 0 50 HKAA CCCCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245326133 JIMPELPXBXADEI-AHWCRGGASA-N 406.397 6.573 0 50 HKAA C/C=C(\CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 253609337 OSELKOCHBMDKEJ-CAIGFXBRSA-N 412.702 7.945 0 50 HKAA biogenic,in-vitro N=C(O)[C@H](N[C@@H]1CCc2c(Br)cccc21)c1cccc(Br)c1 328590730 GYAKHRPKVIDTFE-HZPDHXFCSA-N 424.136 5.065 0 50 HKAA COc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccc(F)cc4)cc3)no2)cc1 1775975037 BRJZDEVTQLEAGK-UHFFFAOYSA-N 418.424 5.212 0 50 HKAA Cc1cc(C)c2c(N)c(C(=O)N3c4ccccc4Sc4ccccc43)sc2n1 688339 NSVGTAHXUYYWJY-UHFFFAOYSA-N 403.532 5.938 0 50 HKAA O=C(NCc1ccccc1)c1ccccc1-c1ccccc1C(=O)NCc1ccccc1 841305 ZJIQKFLLXNWVEC-UHFFFAOYSA-N 420.512 5.214 0 50 HKAA Cc1ccc([C@@H]2C[C@@H](C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1 900567 OQZREVOKUHKNTM-SFTDATJTSA-N 422.479 5.296 0 50 HKAA O=C(CSc1ncnc2sc(-c3ccccc3)cc12)c1ccc2c(c1)OCO2 952443 ICHMEEPVQOQXQO-UHFFFAOYSA-N 406.488 5.062 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1ccccc1-c1nc2ccccc2s1 1857649 GCAYATAAKJDXKU-UHFFFAOYSA-N 410.951 6.348 0 50 HKAA Nc1c(C(=O)c2ccccc2)sc2snc(SCC(=O)c3ccccc3)c12 2334310 IFOLULRURCZUSF-UHFFFAOYSA-N 410.545 5.146 0 50 HKAA COc1ccc(N[C@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 2841473 GYZMCSBEINYNJP-OAQYLSRUSA-N 410.311 5.884 0 50 HKAA O=C(c1ccccc1)c1ccc(-c2nc(-c3ccc(F)cc3)[nH]c2-c2ccccc2)cc1 2921540 RPONNAFRIPQNDL-UHFFFAOYSA-N 418.471 6.781 0 50 HKAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cc(COc3cccc(C(F)(F)F)c3)on2)C1 12459227 ASXXKFVXEFDBFO-QVKFZJNVSA-N 422.447 5.313 0 50 HKAA O=C(c1ccc(F)cc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN12 13616616 BVTGOEGPJNBMPU-UWJYYQICSA-N 412.873 5.293 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cn(C)c4ccccc34)C2)c(C)c1 15077231 QVCNMSREOZAKNI-HXUWFJFHSA-N 419.569 5.126 0 50 HKAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@@H]2CCCN(Cc3cccs3)C2)cc1 20781841 CUSPDGCSNZMAPK-OAQYLSRUSA-N 412.562 5.647 0 50 HKAA Cc1ccc(S(=O)(=NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(C)cc2)cc1 22205874 AHAMDDHRRBTNSB-UHFFFAOYSA-N 419.955 5.232 0 50 HKAA biogenic CC(C)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 25576656 FUJUJDABVWGXFE-GMAHTHKFSA-N 421.338 6.128 0 50 HKAA Cc1ccc(-c2cc(C(=O)N(Cc3ccccc3Cl)c3ccccn3)no2)cc1 28293740 RAGPDQJYTRFESZ-UHFFFAOYSA-N 403.869 5.545 0 50 HKAA C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCCCO2 118915957 CPAQRVPTPVTARH-UGOJOARYSA-N 400.603 5.468 0 50 HKAA O=C1CC[C@@H](c2c(-c3ccc4ccccc4c3)[nH]c3ccccc23)N1Cc1ccccc1 334162889 FWRFNFWHRJBVDB-SANMLTNESA-N 416.524 6.852 0 50 HKAA O=C(N[C@H]1Sc2ccccc2N=C1c1ccc(F)cc1)c1cccc2ccccc12 2050024863 DSLMZEUGIVTZFM-VWLOTQADSA-N 412.489 5.962 0 50 HKAA Cc1sc2nc(SCc3nc4ccccc4[nH]3)n(-c3ccccc3)c(=O)c2c1C 641139 ZOEVYBBPQYTMNW-UHFFFAOYSA-N 418.547 5.233 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@@H](C)C2 837697 DNWXOUGRDWOGOC-MRXNPFEDSA-N 418.562 5.615 0 50 HKAA Cc1cccc(N2CCN(C(=O)N3c4ccccc4Sc4ccccc43)CC2)c1C 1061665 MTNGOJDEQLEJEI-UHFFFAOYSA-N 415.562 5.848 0 50 HKAA O=S(=O)(NC[C@@H](Sc1ccc(F)cc1)c1ccccc1)c1ccc(Cl)cc1 1130707 PUJYBDFSAGWURC-HXUWFJFHSA-N 421.946 5.291 0 50 HKAA CCOP(=O)(OCC)c1nc(-c2ccccc2Cl)oc1NCc1ccccc1 2065396 UGKZAIUHENZJNR-UHFFFAOYSA-N 420.833 5.499 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccc4ccccc34)c2)cc1 2493484 XUMNBXMTDLDIDG-UHFFFAOYSA-N 422.528 6.642 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C)c1-c1ccc(F)cc1 2760937 HSANTSBASZKFRK-UHFFFAOYSA-N 401.459 5.583 0 50 HKAA Cc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(Br)c1 2764553 MOSJXBHCRZQZJJ-FQEVSTJZSA-N 412.352 6.230 0 50 HKAA COc1ccc(CCNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 2981978 UUQAMEFKAXRTME-UHFFFAOYSA-N 411.954 5.613 0 50 HKAA COc1cc(C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccc(Cl)cc1 2982512 ZJBKOKSMVNVLBV-UHFFFAOYSA-N 402.277 5.833 0 50 HKAA COc1cc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc(OC)c1OC 4661896 AGNHWCDEVGHOKL-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 5022691 NHLMYLKFYDFIEW-UHFFFAOYSA-N 410.832 5.938 0 50 HKAA Cc1nc2cc(C(=O)N3CCC[C@H](Nc4ccccc4)C3)ccc2n1-c1ccccc1 11753593 HWKHJZCVKUMSQC-QFIPXVFZSA-N 410.521 5.051 0 50 HKAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnn(-c3ccccc3)c2)c1 19739712 PFRHQIJQRWFVDO-HHHXNRCGSA-N 420.516 5.207 0 50 HKAA c1ccc(C2=NN3[C@H](c4ccc(-c5ccccc5)cc4)Oc4ccccc4[C@H]3C2)cc1 100701091 JEGSTYQJOBBYIE-IAPPQJPRSA-N 402.497 6.596 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)[C@@H]2O)cc1 226403447 YMJKZILDEATXRU-BXCSXEGWSA-N 404.550 5.614 0 50 HKAA CC(=O)O[C@@H]1/C(=C/c2ccccc2)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349281 MYXPLINCZQMSCW-ZTWZLBDFSA-N 406.610 7.044 0 50 HKAA CC(C)[C@@H](C)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@]12C 257355443 ARYTXMNEANMLMU-PGPBLCALSA-N 402.707 7.715 0 50 HKAA COc1cccc(-c2nc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cs2)c1 303481056 PWIKYHKRORVBKE-UHFFFAOYSA-N 404.539 5.075 0 50 HKAA COc1ccc(-c2cc(C(=O)Nc3cccc(C)c3C)c3ccccc3n2)c(OC)c1 995159 WWAQLCXVNAWURD-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA O=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1cccc(Cl)c1 1063252 VPESZQMYOUADHH-UHFFFAOYSA-N 411.939 5.889 0 50 HKAA COc1ccc(Cl)cc1NC(=O)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 1120251 SJPLGPPRHDDUQT-UHFFFAOYSA-N 414.720 5.010 0 50 HKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(Cl)cc2)cc1 1172023 UZBIWWAKCOYDQY-UHFFFAOYSA-N 405.837 5.578 0 50 HKAA Cc1cccc(C)c1NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 1802723 IJNPTTNOCRLSPM-UHFFFAOYSA-N 405.548 5.706 0 50 HKAA COc1ccc(-c2cc3ccc(OC/C=C/c4ccccc4)cc3oc2=O)cc1OC 2137690 YQVKHQPRVIHVHQ-RMKNXTFCSA-N 414.457 5.569 0 50 HKAA biogenic Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccc(Cl)c(Cl)c1 2165534 DUNMPARRONYXGM-UHFFFAOYSA-N 409.494 6.329 0 50 HKAA c1ccc(-c2onc3ccc(Oc4ccc5noc(-c6ccccc6)c5c4)cc23)cc1 2286472 DYFKQCASEWRXIN-UHFFFAOYSA-N 404.425 7.095 0 50 HKAA Cc1sc2ncn3nc(-c4cccc(COCC(F)(F)C(F)F)c4)nc3c2c1C 2808309 GAERQJUOZVAHFR-UHFFFAOYSA-N 424.423 5.040 0 50 HKAA O=C(N[C@@H](Sc1nc2ccccc2o1)C(Cl)(Cl)Cl)c1ccccc1 3122250 GOYCNQLBXVQLDY-AWEZNQCLSA-N 401.702 5.046 0 50 HKAA CC(C)N(C(=O)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1)C(C)C 3880333 APPHSVFLPYLEFT-UHFFFAOYSA-N 415.537 5.942 0 50 HKAA O=C(CSc1nc(-c2ccc(Cl)cc2)cc(C(F)(F)F)n1)c1ccccc1 5051155 HBSGAEVWILXXSA-UHFFFAOYSA-N 408.832 5.791 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 6245045 CCSMNTBDSZUBNP-IFMALSPDSA-N 420.310 5.395 0 50 HKAA CSc1ccc(-c2nc(CN(C)Cc3nc4cc(C)c(C)cc4[nH]3)c(C)o2)cc1 11999470 TWTHANZZDYHDRK-UHFFFAOYSA-N 406.555 5.497 0 50 HKAA CCn1ccnc1CN(C)Cc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C 12301302 ALOMAXREJKNSED-UHFFFAOYSA-N 423.561 5.205 0 50 HKAA COc1ccc(-c2ccccc2)cc1NCc1cc(Br)c(O)c(OC)c1 16663179 JGPMCVAUSYKTKU-UHFFFAOYSA-N 414.299 5.451 0 50 HKAA CCCN1CCC(N2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)CC1 19299827 QXXZNTUUXWGAKX-UHFFFAOYSA-N 423.576 5.018 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2cccc(Cl)c2)cc1 245319121 ZJKGOOZYHVSQHZ-URXFXBBRSA-N 420.896 5.600 0 50 HKAA CSc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 263584990 CUFKRKLTSXGFNB-GOSISDBHSA-N 424.905 5.440 0 50 HKAA biogenic O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@@H]1C[C@H]1c1ccccc1 1857799143 OZNVTAIXKYDGQC-VQTJNVASSA-N 415.880 5.799 0 50 HKAA CSc1nc2c(c(=O)n1[C@@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 677964 CGWCFNDGGRTJBN-QGZVFWFLSA-N 410.583 5.130 0 50 HKAA biogenic Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4)cc3)nc2c1 1184028 GFNBJUZDZZODRS-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1ccco1 1191056 JFOSXCKWYZFLKP-UHFFFAOYSA-N 413.458 5.368 0 50 HKAA FC(F)(F)c1cccc(NC(=S)Nc2ccccc2Sc2ccccc2)c1 2858375 AJFPSWRLPQGHMB-UHFFFAOYSA-N 404.482 6.666 0 50 HKAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1sc2ccccc2c1Cl 2886598 POJZMJNPHQACRG-UHFFFAOYSA-N 418.905 6.293 0 50 HKAA CCC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccc(OCC)cc1 3666959 WKIHBOCRTNAYKS-JGYHXSOQSA-N 411.545 6.347 0 50 HKAA Cc1ccc([C@H]2CC(c3cc4c([nH]c3=O)CCCC4)=NN2c2ccccc2F)cc1 4625558 DTHZHFKEXRHTGW-XMMPIXPASA-N 401.485 5.057 0 50 HKAA Cc1cccc(C(=O)N(CC2CCN(CCc3ccccc3C)CC2)C2CCCC2)n1 12442930 XFDLPUHGALCLNI-UHFFFAOYSA-N 419.613 5.038 0 50 HKAA S=C(Nc1cc(Cl)ccc1Cl)Nc1nn(Cc2ccccc2)cc1Cl 13329407 GRSIJZCDAFIJNM-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@H](COc3ccc(C)cc3)C2)c(C)o1 19112232 NNOXLVJXBRNLDM-FQEVSTJZSA-N 406.526 5.258 0 50 HKAA COc1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)cc1 19773249 FLXFPVCPLOGQHI-HSZRJFAPSA-N 411.586 5.417 0 50 HKAA O=C(Oc1ccc(Br)cc1F)N1CCC[C@@H](c2nc3ccccc3o2)C1 170597253 NSXRBPBCGZGJMM-GFCCVEGCSA-N 419.250 5.108 0 50 HKAA C[C@H]1CCCC(=O)CCCC=Cc2cc(OCc3ccccc3)cc(O)c2C(=O)O1 254702405 XGARDKDPHAIINK-SFHVURJKSA-N 408.494 5.453 0 50 HKAA biogenic 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 1775953582 ZXERDUOLZKYMJM-WQCFQRJISA-N 420.634 5.114 0 50 HKAA Cc1ccc([C@@H]2C[C@H](C(F)F)n3ncc(C(=O)Nc4ccc5c(c4)CCC5)c3N2)cc1 900573 OQZREVOKUHKNTM-LEWJYISDSA-N 422.479 5.296 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cc2ccccc2o1 989720 UVRCMSMXURPCMI-UHFFFAOYSA-N 402.837 6.455 0 50 HKAA O=C(c1ccccc1CCc1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 1058478 OGQFNZNOIIUNQG-UHFFFAOYSA-N 404.941 5.088 0 50 HKAA COc1ccc(Cn2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)cc1 2183037 YBGCSQLNKXETBW-UHFFFAOYSA-N 418.562 5.388 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc1Br 2841996 VAHDAZWOBWVAOB-UHFFFAOYSA-N 418.143 5.191 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 2982590 JKBIOMNIMGETDN-UHFFFAOYSA-N 408.841 5.180 0 50 HKAA O=C(O)CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 4529217 LHIVWYJOCNGZRI-UHFFFAOYSA-N 405.708 6.456 0 50 HKAA in-vivo COc1cc(CN[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc(Br)c1OC 5027719 NDPIVOZPGXOREI-JHMRYYBSSA-N 408.380 5.161 0 50 HKAA CCn1cc(CNC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c(C)n1 6490247 YIIKSAZQYMXDLD-UHFFFAOYSA-N 404.901 5.010 0 50 HKAA S=C(Nc1ccc(Cl)cc1Cl)Nc1nn(Cc2ccccc2)cc1Cl 13329423 BITDENXTDOLVDF-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1)C2 55152849 QONWHTXIZODUFD-UHFFFAOYSA-N 420.509 5.506 0 50 HKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 101360527 VXKOXQSDVLPQFM-LIOHBJMPSA-N 421.471 5.249 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@]4(O)C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 257348968 KKCUYJKFHVZXJO-VVBKROPHSA-N 414.674 6.526 0 50 HKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](OC=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357621 PBSOPSDEYNTFAZ-DXPMPJQYSA-N 404.591 5.688 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@]4(O)[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257358921 XHJMYRAEGCTDKQ-ZLKYXWSKSA-N 404.679 6.584 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccc(F)c(F)c3)C2=C1O 409413868 LMQGOVRWYHWYLB-NRFANRHFSA-N 421.447 5.350 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccsc3)C2=C1O 888089937 QNCWBSXKSKRWBO-FQEVSTJZSA-N 405.523 5.209 0 50 HKAA Cc1cccc2nc(N3CC[C@@H](C)[C@H]3CNC(=O)CC(C)(C)C3CCCCC3)oc12 1875336450 DWJQUHDAQXQIHJ-DYESRHJHSA-N 411.590 5.464 0 50 HKAA CC(C)[C@@H]1C(=O)Nc2cc(Cl)ccc2N1C(=O)[C@@H](C)[C@H](C)c1ccc(Cl)cc1 1875346911 OLZFBMJKVVJXPF-PJSUUKDQSA-N 419.352 5.743 0 50 HKAA CC(C)[C@@H]1C[C@H](CNC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CCO1 1875357629 OKKLBDMEZNEBCP-XXBNENTESA-N 414.977 5.176 0 50 HKAA CCN(CC)C(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C(C)(C)C)C2 643913 DGPLGNGDEXDSNZ-CQSZACIVSA-N 402.560 5.226 0 50 HKAA COc1cccc(N(C(=O)c2ccccc2)[C@@H]2C[C@H](C)N(C(C)=O)c3ccccc32)c1 649762 JJQHLNHBNMTPOX-AVRWGWEMSA-N 414.505 5.228 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@H]1CCCO1 663112 KBQUOCWFHYAPFZ-CQSZACIVSA-N 414.310 5.016 0 50 HKAA COc1ccccc1NC(=O)CSc1nc(C)nc2sc(-c3ccccc3)cc12 947750 SMQKOHALSAGURM-UHFFFAOYSA-N 421.547 5.406 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 1152928 VJIXKUPRGJWORQ-UHFFFAOYSA-N 404.249 5.682 0 50 HKAA COc1c(Cl)cc(Cl)cc1[C@@H](Nc1ccccc1)P1(=O)OCCCO1 2810201 GYFFOINDOMKWHN-KRWDZBQOSA-N 402.214 5.743 0 50 HKAA CCCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(CC)s1)c1ccccc1OC 2839804 REFNURZWVYFPEZ-UHFFFAOYSA-N 414.958 6.499 0 50 HKAA O=C(Cc1ccccc1)Nc1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl 2865880 KMJFAVOSDMSSQB-UHFFFAOYSA-N 413.329 6.451 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)cc1 2899988 DOOIPGOBIXJCGX-UHFFFAOYSA-N 406.913 6.142 0 50 HKAA Clc1ccc(C2=Nc3ccc4ccccc4c3[C@H](c3ccc(Cl)cc3)N2)cc1 2943030 IPPSEINEIPEFSI-QHCPKHFHSA-N 403.312 6.918 0 50 HKAA COc1ccc(-c2sc(NC(=O)c3cccc(F)c3)nc2-c2ccccc2)cc1 2979137 UCJAQARRIPOZFV-UHFFFAOYSA-N 404.466 5.877 0 50 HKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(N(C)C)cc3)C2)c(=O)o1 3999079 DFKDXSLPCQWBIQ-NRFANRHFSA-N 406.507 5.078 0 50 HKAA biogenic Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2cccs2)c2ccc(Cl)cc2)cc1 4193923 XJHNKDJZHKIJLU-FQEVSTJZSA-N 404.940 5.498 0 50 HKAA COc1ccc(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cc1 4889369 CKLJMXISDPHVOE-UHFFFAOYSA-N 407.322 5.231 0 50 HKAA Cc1cccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)n1 12308682 YXBMZKHMWBSPRZ-UHFFFAOYSA-N 419.500 5.172 0 50 HKAA CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605691 LPCNSJYFGDWGPP-UHFFFAOYSA-N 420.243 5.467 0 50 HKAA FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12 79017198 BQAVZGJJQFJSMW-UHFFFAOYSA-N 400.448 5.085 0 50 HKAA in-vitro O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccccc1Cl 247754067 UZEWGRHVXGUQIP-NVXDSCFRSA-N 413.904 5.583 0 50 HKAA CCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 253499767 HHENOUDBWKNPAB-BQFZYXLFSA-N 400.603 6.401 0 50 HKAA biogenic COc1ccc(F)cc1CC1(C(=O)OCc2nc(-c3ccc(F)cc3)oc2C)CC1 1875343576 NRDKVHAKWJZPEW-UHFFFAOYSA-N 413.420 5.003 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)s1 1073718 RUJARUHCHRMMEQ-UHFFFAOYSA-N 402.475 5.507 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccc(C)cc1 1141782 OFSVLEFMNRGRNN-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA Cc1ccc(C)c(-c2nc(NC(=S)NC(=O)c3ccccc3Cl)sc2C)c1 2113148 QFABIFZSPHBDNL-UHFFFAOYSA-N 415.971 5.516 0 50 HKAA O=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(-c2ccccc2)cc1 2170947 ZXCDNQYKENONAK-UHFFFAOYSA-N 422.513 5.458 0 50 HKAA CCCCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@H]3C(=O)O)sc2C)cc1 2755129 VAFAAFSXTSZXPU-ZWKOTPCHSA-N 400.544 5.291 0 50 HKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc(Br)cc1F 2855400 ZYEMHGWKOZFVQH-UHFFFAOYSA-N 423.134 5.767 0 50 HKAA CC(C)Oc1ccccc1[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 6659470 NUBYJKITOCLERU-NDEPHWFRSA-N 421.540 6.907 0 50 HKAA Cc1cc(CN(C)Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)on1 12111874 ZKGUCUZNWKMZHA-UHFFFAOYSA-N 408.452 5.054 0 50 HKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 14880017 FWDQVBOCRQEFNL-ISKFKSNPSA-N 422.638 5.500 0 50 HKAA FC(F)(F)c1cccc(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1 55554728 HGMXYIWNLCEEPR-UHFFFAOYSA-N 403.473 5.151 0 50 HKAA Cc1ccc(-c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)csc2C)cc1 57992739 IMRIJZHZABRDHQ-UHFFFAOYSA-N 411.014 6.316 0 50 HKAA Cc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@@H]3c2ccccc2)cc1 71782662 RCLLKIQSWAWCCP-SDLWSTGNSA-N 400.610 7.224 0 50 HKAA COc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@@H]3c2ccccc2)cc1 71782664 BVJVDTQJZLAQTJ-SDLWSTGNSA-N 416.609 6.924 0 50 HKAA CCOc1ccccc1NC(=O)c1ccc(C)c(NC(=O)[C@@H](C)c2ccccc2)c1 214076436 ZNKILLNBFIJBLQ-SFHVURJKSA-N 402.494 5.388 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3ccc4c(c3)OCO4)C[C@H]12 247943025 JFDHIMAJTWDPBB-ASOIFQSJSA-N 418.533 5.334 0 50 HKAA Cc1ccc(Oc2ccc(Cl)cc2CNc2ncnc3scc(C)c23)cc1C 1776004412 KLPLGJYAGBPNKF-UHFFFAOYSA-N 409.942 6.674 0 50 HKAA CCCCc1nc(-c2nc(-c3ccccc3)c(-c3oc(C)cc(=O)c3O)[nH]2)c(Cl)[nH]1 1776111868 VDOHKQPXVRFLON-UHFFFAOYSA-N 424.888 5.097 0 50 HKAA Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1 608225 IJTPLVAAROHGGB-UHFFFAOYSA-N 421.088 5.287 0 50 HKAA in-man O=C(CCC(=O)Nc1cccc(Cl)c1Cl)Nc1cccc(Cl)c1Cl 1140497 OZWDCDXWKRKKMC-UHFFFAOYSA-N 406.096 5.658 0 50 HKAA CCCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(OC)cc1 2105487 VBXMVOPVPSEBMV-UHFFFAOYSA-N 409.507 5.551 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccn2)CCCCC3)cc1 2811373 FQBYACQZRXKXHC-UHFFFAOYSA-N 405.523 5.225 0 50 HKAA CCCCC(=O)N(c1ccc(OCC)cc1)c1nc(-c2ccc(C)cc2)c(C)s1 2839453 RRCCEWOMGUYNQU-UHFFFAOYSA-N 408.567 6.681 0 50 HKAA COc1ccc(C(=O)C[C@H](Nc2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 2870282 DYWGHQPMXSHMII-NRFANRHFSA-N 400.305 6.428 0 50 HKAA O=c1c2ccccc2nc(/C=C\c2ccccc2Cl)n1-c1cccc2ccccc12 4724970 ICGYVFXMSZGHKR-MSUUIHNZSA-N 408.888 6.363 0 50 HKAA COc1cc(C)c(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)cc1C 4758461 OUCRBNVVASANLV-UHFFFAOYSA-N 418.518 5.198 0 50 HKAA CC(C)(C)[C@]1(O)C=C(c2ccccc2)C[C@H](c2ccco2)[C@@H]1C(=O)c1ccccc1 5284151 ZSIGNJWJTLQIQM-GYZWWNDVSA-N 400.518 6.127 0 50 HKAA Cc1c(C(=O)N(C)CC(C)C)sc2ncnc(N[C@@H]3CCCc4ccccc43)c12 12190081 SSBJASCQJJNTQW-GOSISDBHSA-N 408.571 5.217 0 50 HKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(Br)c3)c2C)cc1 13331400 XRYFTAKAVXGWQA-UHFFFAOYSA-N 413.319 5.263 0 50 HKAA O=C(c1ccc(OC2CCN(C/C(Cl)=C/c3ccccc3)CC2)cc1)N1CCCC1 20919838 KNBQJKHOQNVEEA-PYCFMQQDSA-N 424.972 5.046 0 50 HKAA Cc1cccc(Cn2ccc(-c3cccc(-c4ccccc4-c4nnc(C)o4)c3)n2)n1 23430198 YPFHPTFWBOYQNM-UHFFFAOYSA-N 407.477 5.327 0 50 HKAA COc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)c1OC 25582685 FIZVMBRXJJJMHK-OFVILXPXSA-N 400.478 5.255 0 50 HKAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@]4(C)C3=O)cc2)c1 101329660 XOJMJVWDKKIYTI-JJSASUEZSA-N 401.506 5.612 0 50 HKAA C[C@@H](Nc1nc(C(F)F)nc2ccccc12)c1nc(-c2ccc(Cl)cc2)no1 170616206 OQVFJQWNWUJUPR-SNVBAGLBSA-N 401.804 5.444 0 50 HKAA COc1cc(OC)c(NC(=O)c2c(Br)sc(C)c2C)cc1Cl 225636714 JAXZFDHBHIUGAA-UHFFFAOYSA-N 404.713 5.050 0 50 HKAA O=C(c1cc2cc(Br)ccc2o1)N1CC[C@H](C(F)(F)F)C2(CCC2)C1 225772390 ASHFGIZCFNMITM-HNNXBMFYSA-N 416.237 5.390 0 50 HKAA COc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccc(OC)cc4[C@H]3C2)cc1 247956429 OJCPLSUAIPAHEA-VWNXMTODSA-N 420.896 5.600 0 50 HKAA CO[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1)[C@@H]1CC[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)CC3 257348005 ANHYVSUOAWVKKC-KJPRVYRISA-N 412.702 8.209 0 50 HKAA O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)C1(c2ccccc2)CC1 1775975060 CMILVRVNMCGXMG-UHFFFAOYSA-N 414.436 5.495 0 50 HKAA C[C@H](CC[C@H]1[C@H](C)CCCC1(C)C)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1 1875317561 CMPBKJVWAAGXLJ-GGPKGHCWSA-N 417.619 5.319 0 50 HKAA O=C(NCC1(c2ccccc2Cl)CC1)Nc1nc2ccc3scnc3c2s1 1875327650 DHYZBZMEYHKCCW-UHFFFAOYSA-N 414.943 5.413 0 50 HKAA Cc1nc(-c2ccc(NC(=O)NCc3ccccc3-c3cccnc3)cc2)cs1 1875336208 WDLWRQUDXMQLQH-UHFFFAOYSA-N 400.507 5.502 0 50 HKAA CCc1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 1115153 VRXIFDYKEZVLOE-UHFFFAOYSA-N 412.489 5.734 0 50 HKAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(I)cc2C)cc1 1128908 VISBICWATKXLBW-CYBMUJFWSA-N 411.308 5.027 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@]12C 2048895 AYXDXVGGAIDTQI-IGBULTJHSA-N 402.663 6.792 0 50 HKAA Cc1cccc(NC(=O)C(Nc2cccc(C)c2)(c2ccccc2)c2ccccc2)c1 2068505 GJLQAWSGRRNHCJ-UHFFFAOYSA-N 406.529 6.298 0 50 HKAA CC(C)=C[C@@H](C(=O)c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc(Cl)cc1)C(C)C 2313895 RLHJIUCWJMYXLZ-FGZHOGPDSA-N 417.376 7.304 0 50 HKAA CCOP(=O)(OCC)[C@H](Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 2495516 QCOOWRKYSXWUEM-SFHVURJKSA-N 401.365 6.391 0 50 HKAA CCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1C)C(Cl)(Cl)Cl 2678303 ODMNYOLPRXWWDF-OAHLLOKOSA-N 424.825 5.064 0 50 HKAA Cc1cccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)c1 2969542 VRXFDXJDRFCQEU-UHFFFAOYSA-N 412.880 5.200 0 50 HKAA aggregator Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 4189241 KYHJJIBXAUYJAB-FQEVSTJZSA-N 405.523 6.366 0 50 HKAA COc1ccc(CCN2C(=O)O[C@]3(C)CC(C)(C)c4ccccc4[C@]23C)cc1OC 4727317 NYUGTFPAJBIDBX-RPBOFIJWSA-N 409.526 5.054 0 50 HKAA O=C(Nc1cc(Cl)ccc1OCc1ccccc1)c1ccc(Br)o1 4869839 QHVUJDGVLCABHH-UHFFFAOYSA-N 406.663 5.527 0 50 HKAA CCOc1ccc([C@H]2CC(=O)n3nc(C45CC6CC(CC(C6)C4)C5)nc3S2)cc1 4916897 UCYWTFVWTICKQA-VYBOSXCSSA-N 409.555 5.022 0 50 HKAA C[C@]1(C(=O)c2ccccc2)[C@@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)c1ccco1 12384142 GSVOTNZTSXDSKF-FDJWOJMMSA-N 422.436 5.208 0 50 HKAA Cc1cccc(Oc2cc(Oc3cccc(C)c3)c3c(c2)Oc2ccccc2NC3=O)c1 12462866 LDANHEXARLUBHK-UHFFFAOYSA-N 423.468 7.246 0 50 HKAA biogenic O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCCCCCCCCCC1 13320416 IEWPDFILXLGFQN-UHFFFAOYSA-N 404.904 7.154 0 50 HKAA COC(=O)c1ccc(OC)c(CN(C(=S)Nc2ccccc2)C2CCCCC2)c1 13961067 ZCMGRUWDJWXXAZ-UHFFFAOYSA-N 412.555 5.014 0 50 HKAA CSc1ccc2cc(CN[C@H](C)c3csc(C)n3)c(OCC(C)C)nc2c1 14984932 BFDPGJFOLQQWMJ-CQSZACIVSA-N 401.601 5.607 0 50 HKAA CCCN(C(=O)c1cc(Cl)c(OCC)c(OC)c1)[C@@H]1CCCc2cccnc21 170598913 GOEKUFJEQDFPRX-GOSISDBHSA-N 402.922 5.072 0 50 HKAA O=C(Nc1sc([C@@H]2C[C@H]2c2ccccc2)nc1-c1cccs1)c1ccccc1 1857798877 DXRQMYZXQSTBPB-ZWKOTPCHSA-N 402.544 6.395 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@H]1C[C@@H]1c1ccccc1 1857799142 OZNVTAIXKYDGQC-UXHICEINSA-N 415.880 5.799 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2ccc(C(F)(F)F)cc2)no1 1129668 MHZUJJPGVZRSLZ-UHFFFAOYSA-N 405.763 6.039 0 50 HKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1142228 PPKVVRQCFITDGQ-UHFFFAOYSA-N 414.534 5.228 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3)sc2c1 1181327 NDVZQOBGTMYMTE-PKNBQFBNSA-N 419.531 5.391 0 50 HKAA O=C1S/C(=C/c2ccccc2Cl)C(=O)N1CNc1cccc(C(F)(F)F)c1 2898130 SWGFJPRWMGZYDL-OVCLIPMQSA-N 412.820 5.465 0 50 HKAA C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 4257773 SZTJLRNMFJKQDZ-JTHBVZDNSA-N 419.322 5.866 0 50 HKAA CCc1ccc2c(c1)C(c1cn(C)c3ccccc13)(c1cn(C)c3ccccc13)C(=O)N2 4998330 BZBUPUBWWPTMEW-UHFFFAOYSA-N 419.528 5.519 0 50 HKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1Cl)O2 6048371 YOYDGAKQGHRCNZ-VWNXMTODSA-N 404.897 5.981 0 50 HKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C2CCCC2)CC1 11977311 HQYCOMXMCXLUGM-JOCHJYFZSA-N 414.590 5.225 0 50 HKAA O=C(NCCc1ccccc1)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606873 NQQSTQFMHBQQLA-UHFFFAOYSA-N 415.440 5.078 0 50 HKAA CC(C)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576668 FUJUJDABVWGXFE-GGAORHGYSA-N 421.338 6.128 0 50 HKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 254393567 IZPGPXVZTJYAGW-BPJZXJCOSA-N 408.714 8.974 0 50 HKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)[C@@H]2C[C@@H]2c2cccs2)cc1F 1857798447 HGRKYIIBORAIQW-DLBZAZTESA-N 419.477 5.915 0 50 HKAA CC(=O)c1cccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c1 1875274024 ZBUDZRJLNIYBLX-UHFFFAOYSA-N 403.482 6.018 0 50 HKAA C[C@@H]1CC[C@@H](NCc2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccccc21 2325878296 KIBJEYRCGUWIJV-OPAMFIHVSA-N 412.455 6.621 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc2ccccc2c1 666874 ILXLCQPBJMMMMQ-UHFFFAOYSA-N 409.942 5.220 0 50 HKAA Cn1c2ccccc2c2cc([C@H]3Nc4ccccc4C(=O)N3Cc3ccco3)ccc21 672660 WWSIGXBJNUAFKH-VWLOTQADSA-N 407.473 5.691 0 50 HKAA O=C(CSc1ncnc2sc(-c3ccccc3)cc12)Nc1ccccc1Cl 955541 MMVUOVDIXHJYKD-UHFFFAOYSA-N 411.939 5.743 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 1172205 FROCGMFDIGPCOG-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA COc1cccc(COc2cc(C)cc3oc(=O)c(Cc4ccccc4)c(C)c23)c1 2119321 YSFQGAZZCVUXRH-UHFFFAOYSA-N 400.474 5.588 0 50 HKAA biogenic Clc1ccc([C@@H]2C[C@H](c3cccc(Br)c3)n3ncnc3N2)c(Cl)c1 2843021 BCWZFCJJGKXIJW-JKSUJKDBSA-N 424.129 5.494 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 2853500 XCRGKFOGTIIMLJ-IBGZPJMESA-N 416.521 5.399 0 50 HKAA CCSc1nnc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)s1 2867676 NFELZYLMGSSWRU-UHFFFAOYSA-N 421.551 5.129 0 50 HKAA CCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(OCC(C)C)cc2)cc1 3666293 UYNYUNLNRHHFJK-VWLOTQADSA-N 400.522 6.055 0 50 HKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)c1 9008471 ZVLTWBJXRSEZKR-UHFFFAOYSA-N 400.479 5.332 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)oc2cc1C 9310214 KLKRZFWNMPUNQW-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1 12302083 LLIRLWQHYZEYMA-SFHVURJKSA-N 421.566 5.133 0 50 HKAA CCc1ccccc1NC(=O)Nc1ccc(Nc2nc(C)cc(N3CCCC3)n2)cc1 72116139 VGKYSOZQAGETTO-UHFFFAOYSA-N 416.529 5.335 0 50 HKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1 96272142 HERLZBNILRVHQN-SFHVURJKSA-N 408.885 5.091 0 50 HKAA in-vitro COc1ccc([C@@H]2OC[C@@]3(COC(=O)Nc4ccccc4)[C@H](C)C=C(C)[C@H]2[C@H]3C)cc1 100741796 OGCHLIHOPGTPPY-UMAAYNDHSA-N 421.537 5.850 0 50 HKAA biogenic CCCC[C@]1(O)[C@@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245326136 JIMPELPXBXADEI-BUYDQPTLSA-N 406.397 6.573 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C 257357193 MORIJPBWWVLFCE-PXBBAZSNSA-N 400.691 7.779 0 50 HKAA Cc1cc(NC(=O)N(C)[C@@H](c2ccncc2)c2ccc(Cl)cc2)c(Cl)cc1F 487352620 IYMIJYDIMDVJFF-HXUWFJFHSA-N 418.299 6.089 0 50 HKAA C[C@H](Oc1ccc(F)cc1Cl)C(=O)Nc1ccc(N2CCCC2)c2ncccc12 827641393 JWZSIEGDSIAHDC-AWEZNQCLSA-N 413.880 5.034 0 50 HKAA CN(C(=O)NCc1cccc(Cl)c1)[C@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1 1875305849 KJSVLQRHJWHDGU-OALUTQOASA-N 410.867 5.837 0 50 HKAA C[C@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)C1 985917 JKBGRJCVWLDDJK-JTQLQIEISA-N 403.960 5.027 0 50 HKAA Cn1c(SCc2ccc(F)cc2)nnc1-c1cccc(NC(=O)c2ccccc2)c1 1115260 BNKGMEYPGQRBGL-UHFFFAOYSA-N 418.497 5.166 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)COc4ccccc4C)ccc3o2)cc1Cl 1157633 OGFCSZIRQRQMSI-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=C(Sc1sc(=S)sc1SC(=O)c1ccccc1)c1ccccc1 1622293 YQZPSSPUVUGQQS-UHFFFAOYSA-N 406.600 6.404 0 50 HKAA in-vitro O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 2052325 ZFSCGMYXJOALME-UHFFFAOYSA-N 404.941 6.101 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(F)ccc3C)c3ccccc3n2)c1 2774485 PIDPFTJIJJJLDB-UHFFFAOYSA-N 416.452 5.619 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1ccc2ccccc2c1 2887128 DBCHPIOQUITRRA-UHFFFAOYSA-N 406.441 6.091 0 50 HKAA CCOc1c(C)cc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1C 4043761 MHWBZUDRLGMLFL-UHFFFAOYSA-N 405.538 5.886 0 50 HKAA biogenic CCc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5ccccc45)cc3n2)cc1 8830851 SCPAYDQJVWCLLE-UHFFFAOYSA-N 406.489 5.697 0 50 HKAA CC1CCN([C@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)CC1 19315942 BJLZUAVCKDWWJP-KRWDZBQOSA-N 405.797 5.142 0 50 HKAA CCOc1ccccc1-c1nc(CN(C)Cc2ccc(C(F)(F)F)cc2)c(C)o1 59372864 CUPXQXMTQDXUSG-UHFFFAOYSA-N 404.432 5.700 0 50 HKAA CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 83291847 CHGIKSSZNBCNDW-WCGUIBMBSA-N 412.702 8.089 0 50 HKAA C[C@@H]1[C@@H](N2C(=O)c3ccccc3[C@@H]2NC2CCCCCCCCCCC2)CCC[C@H]1C 245254040 YKSIZWWEVLYGSR-SDDHZKHCSA-N 424.673 7.229 0 50 HKAA CC(C)(C)c1ccc(C(=O)O)c(NS(=O)(=O)c2ccc3c(c2)oc2ccccc23)c1 2325876923 FDVQYDGJMOALIV-UHFFFAOYSA-N 423.490 5.383 0 50 HKAA C[C@H]1CCCCN1C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1 848738 PGNXVMPNUZRKNY-LBPRGKRZSA-N 422.838 5.083 0 50 HKAA O=C(Nc1ccccc1NC(=O)c1cccc(F)c1)c1ccc(C(F)(F)F)cc1 978039 IPJAEFNWLDKQOD-UHFFFAOYSA-N 402.347 5.349 0 50 HKAA CCOc1cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O 1011767 HJBLEQGXLZPRAT-NVNXTCNLSA-N 410.278 5.339 0 50 HKAA CCOc1cc(CNc2cc(C)ccc2C)ccc1OCC(=O)Nc1ccccc1 1118226 XVPWPDAPQNRFHT-UHFFFAOYSA-N 404.510 5.332 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=S)NC(=O)c1ccco1 1205943 GKPDZCWCOWOUAT-UHFFFAOYSA-N 411.870 5.176 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3n2)cc1C 2081532 HTYRLXCTYVISTK-UHFFFAOYSA-N 421.327 7.078 0 50 HKAA O=C(Nc1ncn(Cc2c(Cl)cccc2Cl)n1)c1ccc(Cl)cc1Cl 2797687 PVUNGXKHZAKYGQ-UHFFFAOYSA-N 416.095 5.192 0 50 HKAA CC(C)OCCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2 2865571 LYTZWKIBXKYGSV-UHFFFAOYSA-N 421.404 5.736 0 50 HKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(F)cc2)n1 4745188 SZGFRWDWTOJGAT-UHFFFAOYSA-N 402.260 5.622 0 50 HKAA CC(C)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 5498432 QHNQNUOKROZDAD-HKUYNNGSSA-N 405.723 5.628 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2ccc(C)cc2C)sc2c1CC[C@@H](C)C2 5979950 GJQOQRMFAZCUFX-GDBMZVCRSA-N 415.555 5.072 0 50 HKAA Cc1c(C)n(Cc2ccccc2)c2ccc(-c3nnc(S)n3C[C@@H]3CCCO3)cc12 6275658 FTQZMFBDEDGFTI-FQEVSTJZSA-N 418.566 5.033 0 50 HKAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc(F)cc1Cl 17092063 HKEVTXBNVZXPJK-UHFFFAOYSA-N 419.997 6.142 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)n1 33078140 WGWKLZSHIBMZJK-UHFFFAOYSA-N 407.905 5.035 0 50 HKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C(=O)c2ccsc2)C1 76989309 SRUVCZIZUFQQRM-SFHVURJKSA-N 408.498 5.045 0 50 HKAA FC(F)Oc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1 100716787 QMNMQGZAZJSKJM-QFIPXVFZSA-N 416.431 5.603 0 50 HKAA O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253413293 UJPHUJRFILBBFP-MRXNPFEDSA-N 418.832 5.260 0 50 HKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253614732 AMNBDMZNFAQUHN-FBGKTTEXSA-N 402.707 7.715 0 50 HKAA 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 257349646 PUGBZUWUTZUUCP-SDHGWEQKSA-N 400.691 7.635 0 50 HKAA O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@@H]2CCOc3ccc(Cl)cc32)c1 952846287 UYAIGARGQCWIFJ-LJQANCHMSA-N 421.884 5.489 0 50 HKAA CCSc1cccc(CC(=O)OCc2csc(-c3cc4ccccc4o3)n2)c1 2325852861 WLRDZILZKPLYPB-UHFFFAOYSA-N 409.532 5.954 0 50 HKAA C[C@@H](Cc1ccccc1)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 987285 KIGNIQUQYQFOND-AWEZNQCLSA-N 404.539 5.134 0 50 HKAA CCOc1ccc([C@]23Oc4ccccc4[C@@H](c4ccccc4)[C@H]2C3(Cl)Cl)cc1 2267032 CTUJYKBLFJUAQV-ZLNRFVROSA-N 411.328 6.309 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(Cl)ccc2Cl)sc(C)c1C 2773536 BYRZNTHTDMSLNQ-SNVBAGLBSA-N 416.326 5.254 0 50 HKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1ccccc1Oc1ccccc1 2814556 HICTXBPLMMALGW-UHFFFAOYSA-N 421.909 5.827 0 50 HKAA CC1CCN(c2ccc(NC(=O)c3cc(Br)ccc3Cl)cc2)CC1 2848175 XMCDNXHLFPCNSV-UHFFFAOYSA-N 407.739 5.591 0 50 HKAA CCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 2972577 AZJHIXHKXZYXCR-UHFFFAOYSA-N 406.869 6.189 0 50 HKAA N=C1S/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)C(=O)N1c1nccs1 4577759 CIAVGTAEXXKQRS-CLFJUMGRSA-N 405.863 5.251 0 50 HKAA CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3Cl)c3ccccc23)C1=O 4950682 NADRWBAIXWLNKN-UDWIEESQSA-N 410.926 5.708 0 50 HKAA CCOP(=O)(OCC)[C@@](C)(NC(=O)Nc1c(C)cc(C)cc1C)c1ccccc1 5953345 VMHUXVQELFRNFJ-JOCHJYFZSA-N 418.474 5.872 0 50 HKAA CCOc1ccc(CC(=O)Nc2sc([C@H](C)c3ccccc3)cc2C(=O)OC)cc1 6656793 MISPKHNIGSIMNN-MRXNPFEDSA-N 423.534 5.266 0 50 HKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@H]1c1nccs1 12090671 VLNDUOWLHIJJTC-QFIPXVFZSA-N 401.535 6.111 0 50 HKAA CSc1ccccc1C(=O)[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1 12443564 ZKSZURGZLUJNQS-OAHLLOKOSA-N 407.457 5.162 0 50 HKAA CC(C)[C@H](O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1 12712296 PFYNJCQGDJMEFO-SANMLTNESA-N 419.569 5.108 0 50 HKAA CCCc1ccc2oc(C(=O)N3CCC(C(C)=O)(c4ccccc4)CC3)c(C)c2c1 12746845 WWIYSKQNSYVXCH-UHFFFAOYSA-N 403.522 5.457 0 50 HKAA CCOC(=O)C1(CC2CC2)CCN(C(=O)c2cccc(-c3cccc(F)c3)c2)CC1 12756622 TYHBKKZXIQUSMT-UHFFFAOYSA-N 409.501 5.078 0 50 HKAA Cc1cccc(CN2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)c1 13320465 TVDRMPLYEQBPRA-UHFFFAOYSA-N 411.855 5.017 0 50 HKAA CCOc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)Nc2ccc(SC)cc2)cc1 15005545 YGSKSPGDOIAIDV-QFIPXVFZSA-N 410.583 5.048 0 50 HKAA CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(OCC)c1 15009904 YWTZPOHOBLOOSW-ODLFYWEKSA-N 417.914 5.374 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19720625 QXYOWGBDYOBWFH-UHFFFAOYSA-N 412.577 5.532 0 50 HKAA CCn1ncc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)c1C 20605835 ZYHGEEDAQNGWOZ-UHFFFAOYSA-N 403.383 5.079 0 50 HKAA Clc1ccc(Oc2cccc(CN3CCN(c4cccc(Cl)c4)CC3)c2)cc1 55543530 FJQFVDJMOCIODZ-UHFFFAOYSA-N 413.348 6.108 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1nc(C)c(C)s1 169794616 QAPTXJNMSZQTDL-UHFFFAOYSA-N 402.236 5.816 0 50 HKAA O=C(c1cccs1)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1cnc2ccccc2n1 225510461 JTPSALFPTAELKU-FQEVSTJZSA-N 418.909 5.336 0 50 HKAA C[C@@H]1C[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@H]3CC[C@@H]2C[C@H]1OC(=O)c1ccccc1 253499506 FODHMRRHZAVFBM-IELPHHCCSA-N 408.582 6.070 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@@H]1C[C@@H]1c1ccccc1 1857799144 OZNVTAIXKYDGQC-WOJBJXKFSA-N 415.880 5.799 0 50 HKAA Cc1ccc(NS(=O)(=O)c2cc(C)c(Br)cc2C(C)C)cc1Cl 2325871642 SXYUSMWVRQCSAA-UHFFFAOYSA-N 416.768 5.644 0 50 HKAA C[C@@H](CCc1ccc(O)cc1)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 2325878409 OJGSTMUKFLVTFN-INIZCTEOSA-N 416.443 5.709 0 50 HKAA CC1=CC(C)(C)N(C(=O)c2cccs2)c2ccc(OC(=O)c3cccs3)cc21 874206 NJTZXQQPFUDOJT-UHFFFAOYSA-N 409.532 5.871 0 50 HKAA Cc1c(C(=O)Nc2ccc(I)cc2Cl)oc2ccccc12 1218182 OYVXKLABQRHWSX-UHFFFAOYSA-N 411.626 5.252 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3ccc(Cl)cc3)ccc2o1 1218518 ISNLWTOFFCWFEM-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 1422033 NCPNFPHAGQDWKF-GOSISDBHSA-N 409.526 5.514 0 50 HKAA CC1(C)C(=O)N(Cc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 2290459 DSAVWUVKUZDWHK-UHFFFAOYSA-N 404.897 5.312 0 50 HKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccccc1Br 2843784 ORYDDHZIWZUIRN-UHFFFAOYSA-N 409.308 5.978 0 50 HKAA Cc1ccc(NC(=O)COc2ccc(CNc3ccccc3)cc2Cl)cc1Cl 2851144 GFSTYFHTDJIDDO-UHFFFAOYSA-N 415.320 5.931 0 50 HKAA CCOc1cc(C(=O)Nc2ccccc2N2CCCCC2)cc(OCC)c1OCC 2882139 XGCWXJYVHJXTMO-UHFFFAOYSA-N 412.530 5.125 0 50 HKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 4794606 CPZXMYOGSDRNSZ-LJQANCHMSA-N 422.569 5.572 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccc(F)cc2)n1-c1c(Cl)cccc1Cl 4844611 COFJSWBYRKBKSM-JLHYYAGUSA-N 411.263 6.002 0 50 HKAA CCN(CC)C(=O)[C@H]1CCCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1 4977772 KXBMQPHGEBSHNK-IBGZPJMESA-N 400.950 5.213 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1c2ccccc2C[C@H]1C 5941507 XQXXBKCGROJHAR-CQSZACIVSA-N 408.548 5.350 0 50 HKAA FC(F)(F)c1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccccc1 6575013 JKBLJYNLGMMTQT-UHFFFAOYSA-N 400.469 6.105 0 50 HKAA CSc1cccc(NC(=O)C[C@H](c2ccc(F)cc2)N2Cc3ccccc3C2=O)c1 8593143 BEQIEYNWCHSGGJ-JOCHJYFZSA-N 420.509 5.274 0 50 HKAA COc1ccc(-c2c(NC(=O)c3ccco3)oc3c(sc4ccccc43)c2=O)cc1 9129821 JNOSGENMFZPPJG-UHFFFAOYSA-N 417.442 5.529 0 50 HKAA CSc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)C(=O)Nc2cccc(F)c2)cc1 22130507 CIAXBMCAVSVELD-HMAPJEAMSA-N 420.509 5.266 0 50 HKAA Fc1cccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)c1 25583017 DKRJXBYZGLTOTL-IFMALSPDSA-N 423.285 5.831 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)cc1 28064423 CQFCPAORHJMWGZ-OAQYLSRUSA-N 401.560 6.536 0 50 HKAA CCCCC1(CCCC)CSc2cc(OC)c(Br)cc2NC1=O 147965957 CHCFGPRRAXOABR-UHFFFAOYSA-N 400.382 5.869 0 50 HKAA O=C1C[C@H](c2cccc(OC(F)F)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587783 LDVXZOMDEILGIY-LJQANCHMSA-N 418.443 5.765 0 50 HKAA Cc1ccc(C(=O)N(C)Cc2cc3cc(F)ccc3[nH]2)cc1NC(=O)C1CCCC1 952986835 IRNVAOQLCFBHSX-UHFFFAOYSA-N 407.489 5.016 0 50 HKAA CCC(=O)Nc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3C)sc2c1 1180457 UMNFYTGMGFUEEN-UHFFFAOYSA-N 419.959 5.337 0 50 HKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1cccc(Cl)c1Cl 1184677 AQAZMVSHCKPTQG-VMPITWQZSA-N 401.087 5.416 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1ccc(Cl)c(Cl)c1 2056730 IUQHQVCQZKDGLJ-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA Fc1ccccc1COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 2192006 XBGXSZOJLYHEEH-UHFFFAOYSA-N 420.487 7.129 0 50 HKAA Cc1ccc2cccc(OCCCOc3ccc(Br)cc3Cl)c2n1 2824809 KMRMKMVXOSYXLH-UHFFFAOYSA-N 406.707 5.807 0 50 HKAA Cc1nc2ccc(C(=O)Nc3cccc(-c4cnc5ccccc5n4)c3)cc2nc1C 2881598 AZTNZXMUFCQDRA-UHFFFAOYSA-N 405.461 5.109 0 50 HKAA CCC(=O)N1C(=O)C(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21 4653538 KKJOPJBOOKJBNO-UHFFFAOYSA-N 419.484 5.267 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2ccc(-c3cccc(Cl)c3)o2)C1)N1CCCC1 12049597 OFRGNRVUFGMPSQ-GOSISDBHSA-N 400.950 5.215 0 50 HKAA Cc1cccc(CCCn2ccc(-c3sc(NCc4cccs4)nc3C)n2)n1 12247871 FFUIBVSHPQMXNF-UHFFFAOYSA-N 409.584 5.325 0 50 HKAA Cn1cc(C(c2ccc(OCC(=O)O)cc2)c2cn(C)c3ccccc23)c2ccccc21 15016668 GAHHVMSKNWJGEO-UHFFFAOYSA-N 424.500 5.314 0 50 HKAA COc1ccc(F)c(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)c1 15063702 FXMFDSVGRQOUOR-MRXNPFEDSA-N 421.472 5.319 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCc1ccc(C)cc1 17094090 NGLNPOPGONHMGG-UHFFFAOYSA-N 424.591 5.311 0 50 HKAA O=C(OC[C@@H]1CCCN(CCCc2ccccc2)C1)c1ccccc1-c1ccccc1 27193878 FSLPUZLMGFJUNB-XMMPIXPASA-N 413.561 5.855 0 50 HKAA Cc1ccccc1-c1ncc(CN2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)cn1 55359928 OVWLHCTXVBHGQA-HXUWFJFHSA-N 405.929 5.200 0 50 HKAA COc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H](c4ccccc4)[C@H]23)cc1 71782663 BVJVDTQJZLAQTJ-WPVVHWIUSA-N 416.609 6.924 0 50 HKAA Cc1nc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)cc(-n2ccnc2)n1 72437382 FASLCTTXDJNEPW-UHFFFAOYSA-N 419.876 5.012 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O[C@H](C)C(Cl)=C(Cl)Cl)cc1 253387420 CIJHDMGBMJKAAR-BPLDGKMQSA-N 416.732 5.333 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O[C@H](C)C(Cl)=C(Cl)Cl)cc1 253387421 CIJHDMGBMJKAAR-YUELXQCFSA-N 416.732 5.333 0 50 HKAA O=C(Cc1ccc2c(c1)CCCC2)Nc1csnc1-c1cccc(C(F)(F)F)c1 2325843061 SAKQFCPGARIASQ-UHFFFAOYSA-N 416.468 5.889 0 50 HKAA COC(=O)c1cc(CC(=O)N[C@H](c2ccccc2)[C@@H]2CCCc3ccccc32)cs1 2325860995 BNIBMEYQCXYJHB-ZJSXRUAMSA-N 419.546 5.055 0 50 HKAA O=C1Cc2ccc(NC(=O)c3ccccc3Nc3cccc(C(F)(F)F)c3)cc2N1 2325861307 MEAQIUWTHWAKAG-UHFFFAOYSA-N 411.383 5.196 0 50 HKAA Cc1ccn2c(NC(=O)c3ccc(Br)cc3)c(-c3ccccc3)nc2c1 623680 HSKGEZNOUJCIIX-UHFFFAOYSA-N 406.283 5.325 0 50 HKAA Brc1ccc(-c2cn3c4ccccc4n(CCN4CCCCC4)c3n2)cc1 759013 GLKLWHSLABCXLV-UHFFFAOYSA-N 423.358 5.204 0 50 HKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1cc(Br)ccc1Cl 1142543 CFLZMAVOHYZJTO-UHFFFAOYSA-N 402.100 5.618 0 50 HKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 1185105 OUBVLVCMDLQWAD-UHFFFAOYSA-N 412.622 5.992 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 1219077 LKHHGCKABIGMQR-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2341206 SRZJZMNDXYNHTE-UHFFFAOYSA-N 408.910 6.186 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1 2740999 OTUJMDQQHZIDQJ-UHFFFAOYSA-N 409.411 5.992 0 50 HKAA Clc1ccccc1CSc1nnc2c3ccccc3nc(-c3ccccc3)n12 2857036 QXMWXIJJDIRNMA-UHFFFAOYSA-N 402.910 5.890 0 50 HKAA O=C(CCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1cccc(C(F)(F)F)c1 4821077 PWMBRHSEWPNELK-UHFFFAOYSA-N 409.407 5.878 0 50 HKAA COc1cccc(-c2nc(-c3ccc(C)cc3)c(SCC(=O)NC3CCCC3)[nH]2)c1 4927721 PFPPEYUFQAZMJY-UHFFFAOYSA-N 421.566 5.212 0 50 HKAA CCc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3cc(Cl)ccc3n2)s1 8202096 MMYBLOYWNCXNMS-CQSZACIVSA-N 400.931 5.088 0 50 HKAA Cc1ncc(Cc2ccccc2)c([C@H]2CCCN(C(=O)CCCc3cccs3)C2)n1 12125959 LMMUZKLPCXUEAB-NRFANRHFSA-N 419.594 5.166 0 50 HKAA C[C@@H](NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 12383862 SHYFJJBCHMDBQC-GOSISDBHSA-N 413.546 5.713 0 50 HKAA O=C(c1ccc(Cl)cc1OC1CCN(C[C@H]2CC=CCC2)CC1)N1CCCCC1 12746052 AHEUGBSLUAVODE-IBGZPJMESA-N 416.993 5.166 0 50 HKAA O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 17092520 NIHLAWGPUFZPSJ-UHFFFAOYSA-N 420.925 5.538 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccccc4OC)nc32)cc1 20604691 SSMZMWHOQVSIEJ-UHFFFAOYSA-N 413.399 5.432 0 50 HKAA CC(=O)OC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C 25552840 FUUPHHVMOSNLTD-AJNNMHBQSA-N 422.653 7.691 0 50 HKAA CCCCN(C)C(=O)c1nc2ccccn2c1CN[C@@H]1CCCC[C@H]1c1ccccc1 55037026 PWQMARARBFDSEX-FCHUYYIVSA-N 418.585 5.022 0 50 HKAA O=S1(=O)[C@H]2C=CC=C[C@H]1c1c2c(-c2ccccc2)c2ccccc2c1-c1ccccc1 101047820 GDVYVXDSJJLKOV-ZEQRLZLVSA-N 420.533 6.810 0 50 HKAA O=C(c1ccccc1)[C@@]1(c2nc3ccccc3s2)Cc2ccccc2N2CCC[C@H]21 230028606 YDQNLQQDAOZBMJ-JYFHCDHNSA-N 410.542 5.642 0 50 HKAA C/C=C(\C)[C@H](O)[C@H](C)/C=C(C)/C=C\C/C(C)=C/Cc1oc(OC)c(C)c(=O)c1C 306146887 PFVSUJLJFXJPMF-JNCFQXJGSA-N 400.559 5.610 0 50 HKAA Clc1ccc(Oc2cccc(CN3CCCC[C@H]3c3cc4ccccc4[nH]3)c2)cc1 1875318106 MKNXWUONLPCWBF-SANMLTNESA-N 416.952 7.341 0 50 HKAA Cc1noc(C)c1-c1cccc(C2CC(N[C@H](CO)c3cccc(Cl)c3F)C2)c1 2325755948 YARJTGIMDHHNRD-WIXQSORDSA-N 414.908 5.320 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 847188 FGWCLRHJUYNTLB-UHFFFAOYSA-N 413.864 6.396 0 50 HKAA COc1ccc(CN(CC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)C(C)=O)cc1 856818 RRHDZAPINIYECO-ZCYQVOJMSA-N 409.570 5.423 0 50 HKAA biogenic Cc1c(C(C)C)c(=O)oc2cc(OCC(=O)c3ccc(Br)cc3)ccc12 1111296 OBBQBZGGTKYIDY-UHFFFAOYSA-N 415.283 5.249 0 50 HKAA Cc1cc(C)cc(N2C[C@@H](c3nc4ccccc4n3[C@@H](C)c3ccccc3)CC2=O)c1 1123771 HGJGMQKGOKBJJA-UNMCSNQZSA-N 409.533 5.783 0 50 HKAA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1F 1156671 VLQAJEAFUDPSER-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA Cc1cccc(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)c1C 1179208 MKLYQZPEVXEZRX-UHFFFAOYSA-N 410.543 5.675 0 50 HKAA CCOc1ccc(-c2nc(NC(=O)c3cccc(Br)c3)sc2C)cc1 1186306 DCKREXSAQNUYAV-UHFFFAOYSA-N 417.328 5.532 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(NC(=O)c2ccccc2C)c1 1207349 MHDXUJHOLRJTKR-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA CCn1c(SCC(=O)Nc2ccccc2C(C)(C)C)nnc1-c1cccs1 2374814 IJDACLXTOXSBPT-UHFFFAOYSA-N 400.573 5.055 0 50 HKAA O=C(/C=C/c1ccccc1)N[C@H](Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2672641 WXEOACBZPJWJKJ-YPNIWSFNSA-N 419.739 5.778 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1cccc(COc2ccc(Cl)cc2)c1 2760794 UTGZKICHXCDUJL-UHFFFAOYSA-N 423.793 6.329 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccccc1 2762747 CFIAZDFGPASJKE-GOSISDBHSA-N 412.338 5.423 0 50 HKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CC[C@H](C)C3)cc1 3002550 WCTMMTKBNFJUPH-KRWDZBQOSA-N 410.583 5.450 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1 3998029 UIHBMDPNDKTSNP-HSZRJFAPSA-N 415.949 6.819 0 50 HKAA COc1cccc(CN2CC[C@@H](N(C)CCC34CC5CC(CC(C5)C3)C4)CCC2=O)c1 11786965 SBNGRZYIQGNWOT-MCSIRMTHSA-N 424.629 5.115 0 50 HKAA c1ccc(CCN2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)cc1 12040189 QINFITLQDWUPHO-VWLOTQADSA-N 420.560 5.628 0 50 HKAA O=C(CCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 12714989 VIRKRCWQLLZQCG-DEOSSOPVSA-N 420.965 5.990 0 50 HKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1 13616639 LPKSRJYHUJUBOA-DENIHFKCSA-N 410.926 6.043 0 50 HKAA CCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(COC)o2)cc1 14974049 ASFXIIPHTHTJDV-AREMUKBSSA-N 416.521 5.454 0 50 HKAA CC(=O)Nc1ccc(C(c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(F)(F)F)cc1 15772715 ZEWKXKZCCQCDDL-UHFFFAOYSA-N 418.337 5.014 0 50 HKAA Nc1c([S@@](=O)c2ccccc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 16285733 GXUBAEFNQNYDIW-HHHXNRCGSA-N 424.494 5.793 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1)NCc1ccccc1F 19299857 RYSXRPFPLQCTMX-KRWDZBQOSA-N 422.466 5.153 0 50 HKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20604066 MLKVYBYITNEZLL-VIFPVBQESA-N 413.852 5.764 0 50 HKAA C[C@@H](Sc1nnc(CCC2CCCC2)[nH]1)c1nnc(-c2ccccc2F)s1 170600468 CUSNZQORKHOCGN-GFCCVEGCSA-N 403.552 5.438 0 50 HKAA Cc1ccc2c(CN[C@@H](c3ccccc3)c3nc4ccccc4n3C)ccc(O)c2n1 170616908 SLRZRXOQDCAKEB-DEOSSOPVSA-N 408.505 5.015 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253614734 AMNBDMZNFAQUHN-WERQVDQWSA-N 402.707 7.715 0 50 HKAA CSc1ccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)ccc3c2N)cc1 661701 QSDPMFBTCPPPKL-UHFFFAOYSA-N 409.511 5.659 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1C 882199 MBLYNDSYCCXNSV-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1ccc2ccccc2c1 1111084 VFSSUXYTQZFJJV-UHFFFAOYSA-N 405.544 5.933 0 50 HKAA Cc1cccc(N2C(=O)c3ccc(Oc4ccc(Br)cc4)cc3C2=O)c1 1152999 WXINJUJLEBHMQN-UHFFFAOYSA-N 408.251 5.350 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)ccc1Cl 1205477 RVNNOWLPWUHUSX-UHFFFAOYSA-N 424.909 5.648 0 50 HKAA CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1 2010263 PKKNCEXEVUFFFI-UHFFFAOYSA-N 421.629 6.633 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(CC)cc3)c3cc(C)ccc3n2)cc1 2735522 NFJZETQOIFMKHG-UHFFFAOYSA-N 410.517 6.424 0 50 HKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2cccc3ccccc23)c1 2856448 RHYSGVFKRWJQJP-UHFFFAOYSA-N 412.942 5.623 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)sc2c1 2953894 QFBQMHBXNHBSCU-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 2981939 QVTBVOBZXOJYMC-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA Cc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 4897959 USKDDIANAWHNFV-GMAHTHKFSA-N 409.316 6.544 0 50 HKAA COC(=O)c1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1 12196414 CAIUBUCRIYIULJ-WIYYLYMNSA-N 424.909 5.430 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@@H]1c1nccs1 12579143 UKDCUDBHCZPZPV-QGZVFWFLSA-N 407.461 5.853 0 50 HKAA CC(C)(C)c1ccc(OCc2nc3ccccc3n2CCOc2ccccc2)cc1 13030799 MUCORLDZOUCQNS-UHFFFAOYSA-N 400.522 5.992 0 50 HKAA aggregator OC1=NC(=S)S/C1=C\c1ccc(OCc2ccc(Br)cc2)cc1 15685738 BWGAYCGDFWQGLE-DHDCSXOGSA-N 406.326 5.357 0 50 HKAA O=C(N1CCN(Cc2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 19899288 SAQNPWDSFHCRNE-UHFFFAOYSA-N 401.535 5.227 0 50 HKAA COc1ccc(OC)c2c(C)cc(NCCC(c3ccccc3)c3ccccc3)nc12 23633916 XBUQSZJMWVODQZ-UHFFFAOYSA-N 412.533 6.195 0 50 HKAA CC1(C)C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@@H]1c1ccccc1 215868344 KZSPFWUYMYGYBL-ITGKQZKFSA-N 416.608 8.552 0 50 HKAA Cc1cccc(C(=O)N2CCC3(CC2)OCCc2cc(OC4CCCC4)ccc23)c1F 1857690256 YJXHSDRPSWFGLH-UHFFFAOYSA-N 423.528 5.160 0 50 HKAA CC1(C)CC[C@H](C(=O)O[C@H](c2nc3ccccc3o2)C(F)(F)F)c2ccccc21 1875343288 WACQDWWSSYUPMW-KBXCAEBGSA-N 403.400 5.830 0 50 HKAA Cc1ccc(Sc2ncccc2-c2nnc(-c3ccc4c(c3)OCCO4)o2)cc1C 2325776623 CVHLWGQPHAIVHD-UHFFFAOYSA-N 417.490 5.338 0 50 HKAA Brc1cccc(-c2cnc(COc3ccc(Oc4cccnc4)cc3)o2)c1 2325878059 CXYMJVWXULVBFF-UHFFFAOYSA-N 423.266 5.870 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1CC1CCCC1)c1ccc(Cl)cc1 822725 YFLZLUDZTQJCKT-UHFFFAOYSA-N 412.942 5.215 0 50 HKAA CCOc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Br)cc1)=N2 2067204 DDZLXGRWNHORRB-UHFFFAOYSA-N 420.310 5.282 0 50 HKAA CCc1ccc(-c2c(C)sc(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2C(=O)OC)cc1 2763815 UVOSSWOBSDIMKK-PMACEKPBSA-N 419.546 5.815 0 50 HKAA COC(=O)c1sc2cc(NC(=S)Nc3ccc4c(c3)CCC4)ccc2c1Cl 2855641 MPXZCOXIKJOLBX-UHFFFAOYSA-N 416.955 5.639 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4309665 UZBSMHIUMISVQV-JTHBVZDNSA-N 409.316 6.544 0 50 HKAA CCOc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(F)(F)F)C2)cc1 4725704 OZARYRFTYYCULD-QHCPKHFHSA-N 410.439 6.460 0 50 HKAA 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 5751264 INBGSXNNRGWLJU-ZHHJOTBYSA-N 402.663 6.504 0 50 HKAA endogenous,in-man COC(=O)c1c(NC(=S)N2CCc3ccccc32)sc(C)c1-c1ccccc1 6571244 NOLDQJLZWGNMKQ-UHFFFAOYSA-N 408.548 5.270 0 50 HKAA C[C@H](CNC(=O)c1sc2ccccc2c1Cl)OC12CC3CC(CC(C3)C1)C2 6667858 QZYQUANVAVJBEC-ZHHULCEESA-N 403.975 5.658 0 50 HKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cccc(C)n1 11773971 VOPQLWIKFFGSMA-VWLOTQADSA-N 411.505 5.058 0 50 HKAA O=C1C(=C/C(Br)=C/c2ccccc2)SC(=S)N1Cc1ccccc1 15659611 ODIYOSSGBUIWNU-FXFGGDGISA-N 416.365 5.367 0 50 HKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576822 UZMDSMZHXIQDKE-VPUSJEBWSA-N 406.485 6.091 0 50 HKAA CC(C)(C)OC(=O)C[C@@](O)(CCc1cccc(OCc2ccccc2)c1)C1CCCC1 44126432 KKHCZMKCCRUFLI-MHZLTWQESA-N 424.581 5.851 0 50 HKAA c1ccc(Nc2ccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)cc2)cc1 113477613 MXBOCMZLJOCPLE-UHFFFAOYSA-N 409.532 7.793 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc2cnccc2c1 169919240 FYLJBVOUFKVZJW-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA CCC(=O)N1N=C(c2ccc(CC)cc2)C[C@H]1c1cc2cccc(OC)c2nc1Cl 170612650 KDVXNMGVBOVOAA-FQEVSTJZSA-N 421.928 5.547 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NCCC(c1ccccc1)c1ccccc1)[C@@H]2C(=O)O 222243500 DHJHVSUPQKWXTJ-WMMXXEOUSA-N 417.549 5.018 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccccc4[C@H]3C2)c(OC)c1 245380671 GTJPKZUHLSDTIJ-QPPBQGQZSA-N 404.441 5.085 0 50 HKAA FC(F)(F)c1cnc(Oc2ccc(C(=S)N3CCCCC3)cc2)c(Cl)c1 263639802 JGRMCKHJFLOLGX-UHFFFAOYSA-N 400.853 5.708 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 1501008981 WQLVFSAGQJTQCK-GPKOYYTKSA-N 414.630 5.714 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@H]3c3cccc(F)c3)n2)cc1 1775976368 LOLCMQQZBXBFNW-SFTDATJTSA-N 413.452 5.593 0 50 HKAA O=C(Nc1cccc(F)c1)C1(c2ccnc(Nc3ccc(C(F)(F)F)cc3)c2)CC1 1857610051 LIWLGFZDWUAIRT-UHFFFAOYSA-N 415.390 5.653 0 50 HKAA FC(F)c1noc(CNc2cccc(-c3nc(-c4ccc(Cl)cc4)cs3)c2)n1 1875329736 GMWXVLNPYRMMOJ-UHFFFAOYSA-N 418.856 6.063 0 50 HKAA COC(=O)[C@](C)(Cc1ccc(Cl)cc1)NC(=O)[C@@H](C)[C@H](C)c1ccc(Cl)cc1 1875347273 SJMYZVGVRPGYHF-DFFLPILJSA-N 422.352 5.024 0 50 HKAA Cc1ccc(Cl)c(NC(=O)c2ccc(C(=O)Nc3cc(C)ccc3Cl)cc2)c1 642710 PVOSXZNDFAGUNI-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA COC(=O)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)c(Cl)c2)cc1 707363 JIWZGOTUDOGKGI-FQEVSTJZSA-N 410.832 5.037 0 50 HKAA Cc1cc(C)cc(Oc2coc3cc(OCC(=O)NC4CCCCC4)ccc3c2=O)c1 956109 NQGQUFMZGGVXDU-UHFFFAOYSA-N 421.493 5.030 0 50 HKAA COc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3)c3ccc(OC)cc32)cc1 985686 IAVRDEASBJAPMB-HXOBKFHXSA-N 402.494 5.296 0 50 HKAA Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C)cc1I 1121489 UQAOXUKPVVFRDP-UHFFFAOYSA-N 420.077 5.467 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H](C)C(=O)c4ccccc4)ccc23)cc1 1184570 LNAJOXMSIGLLLP-KRWDZBQOSA-N 414.457 5.427 0 50 HKAA biogenic Cc1ccc2c(c1)-c1c(sn(-c3ccc(C)c(Cl)c3)c1=S)C(C)(C)N2C 1819567 FRSNBFZIBDFWNG-UHFFFAOYSA-N 401.000 6.890 0 50 HKAA CCc1sc(N(C(=O)C2CCCCC2)c2cccc(F)c2)nc1-c1ccccc1 2170786 RRFUVBUQPONSIU-UHFFFAOYSA-N 408.542 6.757 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Oc3cccc(C)c3C)c2c1 2577092 IDEJHZOESSOUDD-UHFFFAOYSA-N 401.893 6.700 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1c(F)c(F)c(F)c(F)c1F 2845622 ZNNATGGGEFCJGA-UHFFFAOYSA-N 420.362 5.911 0 50 HKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(C)C3(C)C)cc1 2981105 KELCWTPSQOGSFB-UHFFFAOYSA-N 424.591 6.105 0 50 HKAA Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2 4262200 YPNHVQZZPXPQOS-UHFFFAOYSA-N 424.496 5.186 0 50 HKAA in-vitro O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3cccc4ccccc34)cc2o1 5235495 FUCWAKWRAMAXAJ-UHFFFAOYSA-N 412.872 6.846 0 50 HKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(Br)cc3)cc(C(F)F)c12 20603541 LPXJWZFSQWUIAE-UHFFFAOYSA-N 424.270 5.156 0 50 HKAA COc1ccc(C2=C(Sc3ccc(F)cc3)c3ccc(OC)cc3[S@@]2=O)cc1 247984048 YILGBDSKRAUSBG-NDEPHWFRSA-N 412.507 5.582 0 50 HKAA COc1ccc(N2C(=O)c3ccccc3N(C)[C@@H]2c2cccc(Br)c2)cc1 1875269918 CLHMOMZIHVKICA-NRFANRHFSA-N 423.310 5.253 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2OC)sc(C)c1C 820303 NBEFXRHIDZUJBH-UHFFFAOYSA-N 402.299 5.109 0 50 HKAA O=C(COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)OC1CCCCC1 953524 OPVOPPHZJBPBAI-UHFFFAOYSA-N 421.415 5.212 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 1777400 NQTSUQFQSYXZGL-UHFFFAOYSA-N 410.739 5.726 0 50 HKAA CCCCc1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)cc1 2060892 VAAVOJMJGSWGJA-UHFFFAOYSA-N 408.636 7.555 0 50 HKAA Cc1ccc(-c2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccc(Cl)cc2)cc1 2970671 RVQDJZFMMGKQHZ-UHFFFAOYSA-N 412.880 5.200 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(CC)ccc4o3)c2)cc1 2972134 BZUZMLWAISQUIH-UHFFFAOYSA-N 420.896 6.362 0 50 HKAA CCCOc1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 4758649 RWFRIWRMRSSWHJ-UHFFFAOYSA-N 412.898 6.102 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=S)c1 9972791 LVUGLDBWWRDASM-LADGPHEKSA-N 423.541 5.124 0 50 HKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)c1ccoc1)C2 12040201 DYYZYASHXPPFPR-UHFFFAOYSA-N 419.502 5.595 0 50 HKAA C[C@H](NC(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1)c1ccccc1Cl 12710355 DQHHMKIEFUELDS-KRWDZBQOSA-N 416.912 5.060 0 50 HKAA CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20603445 VTPZPNDSFVDYGC-UHFFFAOYSA-N 405.514 5.440 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20615029 NAVNNLHOANKGCO-UHFFFAOYSA-N 418.274 6.699 0 50 HKAA Clc1ccc(N2N=C(c3cccs3)C[C@H]2c2ccc(Br)cc2)cc1 45068154 PMZPQBLJURJEAC-SFHVURJKSA-N 417.759 6.520 0 50 HKAA CC(C)CN(C(=O)[C@H](CC(F)(F)F)c1cccc(F)c1)c1ccccc1Cl 2325817754 SXUACCYGZZABOM-MRXNPFEDSA-N 401.831 6.204 0 50 HKAA O=C(Cn1c(-c2cncs2)nc2ccccc21)Nc1cccc(Cl)c1Cl 1179754 YYJXSFCRRQOSSF-UHFFFAOYSA-N 403.294 5.105 0 50 HKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)c4cc5ccccc5o4)c3)oc2cc1C 1216651 OGYMIWLQIATHNR-UHFFFAOYSA-N 416.864 6.764 0 50 HKAA O=C(Cn1cc(C(=O)c2ccco2)c2ccccc21)Nc1cccc(C(F)(F)F)c1 2877794 KAGGLTLAVAOCBY-UHFFFAOYSA-N 412.367 5.123 0 50 HKAA CC(=O)Oc1ccccc1-c1nc(SCc2ccccc2)nc(-c2ccccc2)n1 2901738 CJXDYIHMNDZELD-UHFFFAOYSA-N 413.502 5.423 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2ccc(F)cc2)[C@@H](c2ccccc2OC)C1 4031051 OAXNEMNVKLNYMF-RBNVVWFDSA-N 402.469 5.864 0 50 HKAA CC[C@]1(C)C[C@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(F)cc2)CCO1 4814896 DRZWIKQELHNHHQ-JWQCQUIFSA-N 415.549 5.240 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)COc2ccc(C3CCCCC3)cc2)c1 4867495 RTDVECNWKJZWJV-UHFFFAOYSA-N 408.542 5.881 0 50 HKAA COc1cc(OC)c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(OC)c1 4986254 RKQREROUXSZCOQ-UHFFFAOYSA-N 412.489 5.855 0 50 HKAA COc1ccc(C2=CC(=O)N(CCCN3CCCCC3)c3ccccc3S2)cc1 5675783 WAIREXVYDPTPGS-UHFFFAOYSA-N 408.567 5.051 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Nc3cccnc3Cl)c2c1 6234317 LXOQASCZPHEHMK-UHFFFAOYSA-N 408.288 6.164 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cccc4cnccc34)C2)c(C)c1 12002400 SHOVQSFNZTWFPI-HXUWFJFHSA-N 417.553 5.183 0 50 HKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNCc1cc(F)c(F)c(F)c1 19848812 NEUZFQJVURNOIZ-UHFFFAOYSA-N 402.338 5.125 0 50 HKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccccc2C)cc1 25783563 ZRFPJWMWNHCZAD-DQEYMECFSA-N 406.489 5.108 0 50 HKAA CC(C)(C)c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O 55543836 CGNJTFKKBVFAQA-UHFFFAOYSA-N 415.021 5.963 0 50 HKAA C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 257359023 XYNPYHXGMWJBLV-NUSYYCJXSA-N 415.662 5.367 0 50 HKAA CCCOc1c(Br)cc(CNc2ccc(-c3cn[nH]c3)cc2)cc1OC 2325840222 UIKFCIVZDQVQFF-UHFFFAOYSA-N 416.319 5.249 0 50 HKAA COc1cccc(N(C(=O)c2ccccc2)[C@H]2C[C@@H](C)N(C(C)=O)c3ccccc32)c1 649768 JJQHLNHBNMTPOX-CJAUYULYSA-N 414.505 5.228 0 50 HKAA Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Sc3nnc(C)s3)n2)c1 847488 DHRVBOSPBOPZOL-UHFFFAOYSA-N 421.555 5.287 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(Cl)c2)c1 980434 AVKCBLAGTHEJCA-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA COc1ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C 1123530 RAIBCXOEETXPDG-UHFFFAOYSA-N 416.355 5.107 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(Cl)ccc1OC 1159112 GGCAIUSHMNSSDP-UHFFFAOYSA-N 415.898 5.506 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccc(C)c(C)c4)c3)oc2c1 1216492 NOCZEXISSPODOK-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1cccc(-c2csc(NC(=O)c3csc(C)c3C)c2C(=O)OC(C)C)c1 2108007 QSMQSDPRAYKURK-UHFFFAOYSA-N 413.564 6.219 0 50 HKAA CC(C)(C)c1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)cc1 2955035 WSSYGGJZPGUIND-UHFFFAOYSA-N 419.506 5.512 0 50 HKAA CCN1CCN(c2c(Cl)cccc2NC(=O)CC23CC4CC(CC(C4)C2)C3)CC1 4710901 VKRZLSAJFDWLIH-UHFFFAOYSA-N 416.009 5.027 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccc(F)cc4)ccc23)cc1 4755011 INUBZCPNZMKEOP-UHFFFAOYSA-N 418.420 5.178 0 50 HKAA O=C(Nc1ccc(I)cc1)/C(=C/c1ccco1)c1ccccc1 7004596 JCYZPVUTHJLTMW-QGOAFFKASA-N 415.230 5.064 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 12380825 GSNFFYCTAVZTDH-MRVPVSSYSA-N 412.622 6.072 0 50 HKAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1Cl 827621633 KBFVHBGBKAXLHC-UHFFFAOYSA-N 413.949 5.173 0 50 HKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)OC1(CCC(C(C)(C)C)CC1)C[C@H]3O 2084329436 DCYSSYXJFJKUHG-HOYUBGIKSA-N 412.570 6.235 0 50 HKAA CCCOc1ccc2c(c1)C[C@@H](C)N(C(=O)c1ccc(-c3csnn3)cc1)[C@H]2C 2325862368 RISJFXJQKBZZGT-CVEARBPZSA-N 407.539 5.142 0 50 HKAA CCCC(=O)NC(=S)Nc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 1165518 PJXVEIWTMPZXHH-UHFFFAOYSA-N 423.925 5.915 0 50 HKAA CCOc1ccc(-c2nc(NC(=O)c3ccc(Br)cc3)sc2C)cc1 1186527 FCIPBUMCULXYPF-UHFFFAOYSA-N 417.328 5.532 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1Cl 1207498 FRLWHTCVKSXRNN-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA O=c1oc(-c2ccc(F)cc2)nc2scc(-c3ccc(Br)cc3)c12 1827772 KNLVURMDTLQYRR-UHFFFAOYSA-N 402.244 5.485 0 50 HKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(Br)cc1 2085351 AJPALZYAKSQXKU-UHFFFAOYSA-N 412.352 6.302 0 50 HKAA aggregator O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1sc2ccccc2c1Cl 2829330 KYVSRVATBTUTKY-UHFFFAOYSA-N 420.346 5.903 0 50 HKAA CCC(=O)Nc1nc(-c2ccccc2)nc2sc(C(=O)c3ccccc3)c(C)c12 2836248 MHJLJPDYPRSYQD-UHFFFAOYSA-N 401.491 5.246 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)(F)F 2876639 MKIGZLGMTNUJLI-IRXDYDNUSA-N 420.822 5.449 0 50 HKAA Cc1cc2c(cc1C)-c1c(sn(-c3ccc(C)c(Cl)c3)c1=S)C(C)(C)N2 2913165 PLCQMFXGQOMJTO-UHFFFAOYSA-N 401.000 7.175 0 50 HKAA CCCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 2990510 MIRYABUMGZGVDA-GMMLXXJASA-N 423.512 5.046 0 50 HKAA biogenic COc1cc(CNCc2ccncc2)cc(Cl)c1OCc1ccc(Cl)cc1 4413592 TUYZLZUETFUJNM-UHFFFAOYSA-N 403.309 5.266 0 50 HKAA O[C@@H](COc1ccc(Br)cc1)CN(C1CCCCC1)C1CCCCC1 4484460 UWPIHYCYIFRGKZ-HXUWFJFHSA-N 410.396 5.156 0 50 HKAA COc1cc(OC)cc(C(=O)Nc2ccc3nc(N4CCC(C)CC4)cc(C)c3c2)c1 4757599 YVEVNUWCYIBTDY-UHFFFAOYSA-N 419.525 5.049 0 50 HKAA aggregator CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 5529628 YYJQALYDDZZWSF-FCSLNGLYSA-N 400.603 5.335 0 50 HKAA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1 5984697 FUGVJZMSIUIRCH-HZPDHXFCSA-N 415.555 5.072 0 50 HKAA CC(C)c1csc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)n1 11820742 WBXOQOUHURINKA-UHFFFAOYSA-N 412.647 5.318 0 50 HKAA Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 12150665 MCKYFIBRYHNAPJ-JYFHCDHNSA-N 420.597 5.340 0 50 HKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 13382011 LAHAMYHBEHFEST-NFBKMPQASA-N 408.860 5.730 0 50 HKAA Cc1cc(C)cc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1 16193635 RJVJXGZFKKXPOI-FATVKVNYSA-N 407.513 5.546 0 50 HKAA Cc1cccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)c3ccccc3n2)c1 19760047 MOSZYBPGFACGHN-UHFFFAOYSA-N 421.544 5.168 0 50 HKAA CCOc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccco3)nc21 20602899 SFWKDSYUTMWMBJ-UHFFFAOYSA-N 415.421 5.040 0 50 HKAA CCCCn1nc(C)c2c(C(=O)N3CCCc4cc(C)ccc43)cc(C3CC3)nc21 20606235 QGIYIRZTLYETSG-UHFFFAOYSA-N 402.542 5.319 0 50 HKAA C[C@H](NC(=O)OC[C@@]1(C)C2=C(CC[C@H]1C)CCC21SCCS1)c1ccccc1 43762405 OTPRDMIDMOUNFB-HYFFOGBASA-N 417.640 6.177 0 50 HKAA O=C(N(Cc1ccccc1)c1ccccc1)N1c2ccccc2Sc2ccccc21 71770744 PQZPGACCKCZOMV-UHFFFAOYSA-N 408.526 7.116 0 50 HKAA COc1ccc(C(=O)c2cn(CCCCC(=O)O)c3ccccc23)c2ccccc12 96024624 WPMGCTPEKHVDAS-UHFFFAOYSA-N 401.462 5.289 0 50 HKAA in-vitro COc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245377591 NBABRPBLANKHGQ-VWNXMTODSA-N 404.897 5.899 0 50 HKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C)C[C@H]4CCC[C@@]3(O4)C(=O)C[C@@]12C 257348680 HXZHKSJRLUJGSY-RSOAOOBNSA-N 404.591 5.325 0 50 HKAA C[C@H]1CCCN(C(=O)C2CC3(C2)CC2(CCC2)C3)[C@@H]1CNc1nccc(C(C)(C)C)n1 1875337108 TYDYACUBCBORBM-AZUAARDMSA-N 424.633 5.174 0 50 HKAA O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@@H]1CCC[C@H]2CCCC[C@@H]21 2325817658 JQWRZFPBCHBJMH-WTIAFYNJSA-N 417.549 5.600 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1ccc2c(c1)CCCO2)c1cnoc1Cc1ccccc1 2325825352 NFMQBZIXYWLKFT-SANMLTNESA-N 424.500 5.110 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(COc2ccc(Cl)c(Cl)c2)o1 644831 XEERLDNWAFLUKY-UHFFFAOYSA-N 413.648 5.253 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1 1206878 BKQWPTXRBMUYCC-UHFFFAOYSA-N 404.491 5.249 0 50 HKAA Nc1c2c(nc3ccc(Br)cc13)N(c1ccc(Cl)c(Cl)c1)CC2 1233180 AUXISKWLTSUBTJ-UHFFFAOYSA-N 409.114 5.581 0 50 HKAA O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cc2ccccc2oc1=O 1797147 LUDIGWPFBHVEDL-UHFFFAOYSA-N 424.481 5.836 0 50 HKAA CCCOc1cccc(C(=O)Nc2sc(C)c(-c3ccc(C)cc3)c2C(=O)OC)c1 2088420 REFGTRCMHNNMHI-UHFFFAOYSA-N 423.534 5.860 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)nnc1-c1ccco1 2422006 XTLIPKQZSZIZSX-UHFFFAOYSA-N 420.494 5.081 0 50 HKAA O=C(COc1ccc(Cl)cc1Br)N(c1ccccc1)c1ccccc1 2853093 PIFQJIMUCZLHHC-UHFFFAOYSA-N 416.702 5.846 0 50 HKAA Cc1ccc(-c2nnc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)o2)cc1 4825994 SFHLGCHLDMVVND-UHFFFAOYSA-N 403.869 5.547 0 50 HKAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1ccc3ncccc3c1)C2 11789009 WZWDJRKZGKDXBE-UHFFFAOYSA-N 416.908 5.655 0 50 HKAA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)s1 12745901 PMIBUMICJPZQPK-LJQANCHMSA-N 422.525 5.354 0 50 HKAA Cc1ccc(C(=O)[C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616425 OIEBJHBQHSYQEL-ZJSXRUAMSA-N 402.881 5.401 0 50 HKAA O=C1C[C@@H](C2=Cc3ccccc3OC2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586030 PCHGZMUNUILARD-NRFANRHFSA-N 406.485 5.591 0 50 HKAA biogenic Cc1ccc(C(=O)Nc2sc(-c3ccc(Cl)cc3)nc2-c2ccccc2)cc1 1857799577 MCWGVTUYECALPD-UHFFFAOYSA-N 404.922 6.691 0 50 HKAA CC[C@H](C(=O)N1C[C@@H](C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1 2325817647 JEJRNZFDSPIFCE-STZPYZPUSA-N 418.625 6.528 0 50 HKAA O=C(N[C@H]1CC[C@H](c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866525 OCRTZUWKUGQEIJ-USNOLKROSA-N 403.353 5.875 0 50 HKAA COc1ccc(C(=O)Oc2ccc(C(=O)Nc3cc(Cl)ccc3Cl)cc2)cc1 959503 QNNMDDOOGIBBBS-UHFFFAOYSA-N 416.260 5.474 0 50 HKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2c(-c3ccccn3)cccc12 1096655 ZBUTVMDSUWHNJZ-UHFFFAOYSA-N 420.468 5.562 0 50 HKAA CC(=O)Nc1ccc(Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccccc2)cc1 1108713 ABGAVQUZBDOQJB-UHFFFAOYSA-N 419.488 5.790 0 50 HKAA Cc1cc(C)cc(CSCC(=O)Nc2ccccc2C(=O)NCc2ccccc2)c1 1157179 HZANRESOMAZUDF-UHFFFAOYSA-N 418.562 5.105 0 50 HKAA CCc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C)cc1 1177807 ACZMXCUARRIRGB-UHFFFAOYSA-N 408.571 5.073 0 50 HKAA CC[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc12 1209161 KQHPXXOTNFLYAT-MRXNPFEDSA-N 416.447 5.128 0 50 HKAA COc1ccc(-c2csc3nc(-c4cccc5ccccc45)oc(=O)c23)cc1OC 2060398 GRMAIBFWHCAFSX-UHFFFAOYSA-N 415.470 5.754 0 50 HKAA COC(=O)c1c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)sc2c1CCC2 2103261 DZTBHGVUIZMKOR-FQEVSTJZSA-N 423.559 5.496 0 50 HKAA COC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc(-c3ccc(C)cc3)cc12 2529464 WGIIDXKMPPICKH-UHFFFAOYSA-N 420.468 5.481 0 50 HKAA O=C(O)CSc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2583047 WMZMXQSJFVQHHR-UHFFFAOYSA-N 405.475 5.224 0 50 HKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 4854078 LKSFOAXKKAKLEJ-SQJMNOBHSA-N 400.478 5.255 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(-c2ccccc2Cl)o1 4991127 ACVBSCFJRLVTIM-UHFFFAOYSA-N 400.183 6.525 0 50 HKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)c(Cl)c1 8768286 VYDIEPHOVHAUKW-YLJYHZDGSA-N 419.695 6.482 0 50 HKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3cccc(F)c3F)C2)c1 11978322 DPEKXPGBPFKZLE-SFHVURJKSA-N 407.464 5.058 0 50 HKAA CCOc1cc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)ccc1OC 12204989 VXTUMMFUJQURFW-OAQYLSRUSA-N 405.542 5.064 0 50 HKAA Cc1ccc2cc(CN(C(=O)c3cccc(F)c3)C3CC3)c(-c3cccs3)nc2c1 12451877 AGKWBNYVRLRIEB-UHFFFAOYSA-N 416.521 6.216 0 50 HKAA CN1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1 16447873 UFNUFDUKKLSKBN-UHFFFAOYSA-N 420.365 5.212 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@@H]1CCn1ccnc1 19952412 QXVNOJUOKGPTOA-OAQYLSRUSA-N 400.526 5.445 0 50 HKAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@@H](c2cccc3ncccc23)N1 22184774 VVIPIQVFJWZVDI-XMMPIXPASA-N 417.472 5.156 0 50 HKAA Cc1[nH]c2ccc(Oc3ccccc3)cc2c(=O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 138573172 VKLFKVJTCPKFKA-WINIVTDRSA-N 416.565 6.029 0 50 HKAA COc1ccc(NC(=O)c2ccc3c(c2)CCC=C3)cc1NC(=O)c1cccc(F)c1 225704136 OVGOYWCBBXPKST-UHFFFAOYSA-N 416.452 5.298 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](C3CCCCC3)C2=C1O 888088979 AMKLEMMFOQFWEC-QFIPXVFZSA-N 405.542 5.679 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775977309 SRCOLMCKKPKVIM-RTBURBONSA-N 404.922 6.359 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1Cl 1150965 JNRQGSWJKGGYLP-UHFFFAOYSA-N 402.675 6.147 0 50 HKAA Cc1c(OC(=O)c2ccco2)ccc2c(=O)c(-c3nc4ccccc4s3)coc12 1160391 ZARLUONQFSIWTH-UHFFFAOYSA-N 403.415 5.190 0 50 HKAA biogenic Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)C1CCC(C(C)(C)C)CC1 2089854 GCJMEVLQOIAXIW-UHFFFAOYSA-N 417.597 6.492 0 50 HKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Oc3ccccc3)cc2)cc1 2190602 HWXGAXSEGKMXEC-AREMUKBSSA-N 422.484 6.259 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc2ccccc2c1 2267098 OEEQQHCEKJFCMD-IBVKSMDESA-N 422.528 6.197 0 50 HKAA COc1cc(Br)c([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OC 2940803 VPLLRGQEDZVIBF-HNNXBMFYSA-N 412.283 5.094 0 50 HKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 12436945 LKSFOAXKKAKLEJ-OFVILXPXSA-N 400.478 5.255 0 50 HKAA O=C(c1ccncc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 12463344 SVZXKXCBIWVUET-JOCHJYFZSA-N 421.422 5.370 0 50 HKAA CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 14009703 DFPKIEULHFAKFB-OVCLIPMQSA-N 411.672 5.143 0 50 HKAA COc1ccc(NC(=O)CCC2CCN([C@@H](C)CCc3ccccc3)CC2)c(OC)c1 14958720 ZPLZLAUJRVMPQC-FQEVSTJZSA-N 424.585 5.156 0 50 HKAA Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C)c3ccccc32)cc1C 18067479 URLIVJJSKXKCQO-SIQOOTDXSA-N 407.513 5.048 0 50 HKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CNCc2cccs2)cc1 64157875 FKUUAVKIQATYIG-UHFFFAOYSA-N 406.576 5.984 0 50 HKAA O=C1C[C@@H](SCc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 101345763 CPOVCYWMPRPQJT-OAQYLSRUSA-N 414.486 5.060 0 50 HKAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)C[C@@H](c1ccccc1F)CC2=O 334160948 PLKZTTCKWIGRRW-GFCCVEGCSA-N 406.844 5.782 0 50 HKAA C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)[C@@H]1Sc2ccccc2NC1=O 1061716 NJYCHDDDGQDHPT-VFNWGFHPSA-N 404.491 5.167 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Br)cc1Cl 1069329 DHIDNDBWMNMUKU-UHFFFAOYSA-N 409.494 5.670 0 50 HKAA O=C1C[C@H](c2nc3ccccc3n2Cc2cccc3ccccc23)CN1c1ccccc1 1111623 GKHHGSLWPHLAII-QFIPXVFZSA-N 417.512 5.758 0 50 HKAA Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 1167978 RREAUUZLFGDDSC-UHFFFAOYSA-N 404.278 5.819 0 50 HKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccccc1C(F)(F)F 1171603 UISFPFYTFISIHY-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc3n2)s1 1201016 RAKCPDLGSASNFD-UHFFFAOYSA-N 413.329 6.831 0 50 HKAA CCOc1cc(OCC)cc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)c1 1268378 PUYHXGYTGUFCRQ-UHFFFAOYSA-N 402.922 5.380 0 50 HKAA O=C(Oc1ccc(-c2ccccc2)cc1Br)c1cc2ccccc2oc1=O 1783169 XGXUNQZDDIUDLN-UHFFFAOYSA-N 421.246 5.442 0 50 HKAA COc1cccc(N2C(=O)c3cccc4c(N5CCCCCC5)ccc(c34)C2=O)c1 2201281 BUFNZQPQQLMWTD-UHFFFAOYSA-N 400.478 5.029 0 50 HKAA COc1ccc(-n2c(SCc3cccc4ccccc34)nc3ccccc3c2=O)cc1 2377828 GLQPQLQNNOOEBZ-UHFFFAOYSA-N 424.525 5.840 0 50 HKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccc(F)cc1 2976235 NBLDNBBFTIXYBV-UHFFFAOYSA-N 422.284 5.582 0 50 HKAA COc1cc(C=O)ccc1OCCCCOc1ccc(Br)cc1Cl 2985669 KQUBLXGRVJMSRF-UHFFFAOYSA-N 413.695 5.162 0 50 HKAA O=C(Cc1cccc2ccccc12)Nc1nnc(SC/C=C/c2ccccc2)s1 3105543 UAOKXYBNXCSXDD-JXMROGBWSA-N 417.559 5.678 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1OC 5094693 XFJJOHYUZQIQCM-UHFFFAOYSA-N 402.450 5.381 0 50 HKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)C(c1ccccc1)c1ccccc1 13282349 VYSQPYVNQMCHJJ-UHFFFAOYSA-N 405.457 5.660 0 50 HKAA Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1 13829336 HIJMSZGHKQPPJS-UHFFFAOYSA-N 421.529 5.714 0 50 HKAA in-vitro O=C(NC[C@H]1CCCN(C(=O)CC2=CCCCC2)C1)c1ccc(-c2ccccc2)cc1 15074239 NKNUNVISFNNDNE-JOCHJYFZSA-N 416.565 5.213 0 50 HKAA CCOc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25782175 NQVQBGWJWSOPMY-XUZZJYLKSA-N 404.897 5.981 0 50 HKAA CC1(C)[C@H]2C[C@]3(C)[C@H](C[C@H]21)[C@](C)(O)[C@H](c1ccccc1)[P@]3(=O)Cc1ccccc1 244811799 SLLAFQQDLZLOSI-SLSUHFMDSA-N 408.522 6.497 0 50 HKAA Cc1ccc(Oc2ccc(-c3nnc(NC(=O)c4ccccc4)s3)cc2)cc1C 1857800574 GJUJGHRSCFWAAI-UHFFFAOYSA-N 401.491 5.867 0 50 HKAA COc1cccc([C@H](NC(=O)c2ccc(C(=O)c3cc[nH]c3)cc2)C2CCCCC2)c1 1875309921 UXDMVMIVOWYQTC-XMMPIXPASA-N 416.521 5.306 0 50 HKAA Cc1ccc(Cn2nc(CCc3ccccc3)nc2-c2cnn(C(C)C)c2Cl)cc1 1875349320 TYWORXVVVBGGDW-UHFFFAOYSA-N 419.960 5.518 0 50 HKAA CC1(c2noc(-c3cc(F)ccc3-c3cccc(C(F)(F)F)c3)n2)CCNCC1 2325853542 TYNDZIFAYRJICS-UHFFFAOYSA-N 405.395 5.203 0 50 HKAA CCc1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Br)c1 639366 RXTUDBJYDQLRGX-UHFFFAOYSA-N 402.210 5.048 0 50 HKAA O=C(CSCc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1010663 YDXDAHTUVIYUAT-UHFFFAOYSA-N 407.926 5.755 0 50 HKAA COc1ccc(C(=O)N2c3cc(C)ccc3[C@H](Nc3ccc(C)cc3)C[C@@H]2C)cc1 1188665 ONHBSDZORMIISU-YADARESESA-N 400.522 5.904 0 50 HKAA CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O 1661162 MDWVSAYEQPLWMX-UHFFFAOYSA-N 424.669 7.879 0 50 HKAA biogenic,in-vitro O=C(COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)OC1CCCCC1 1748248 LASWWCGNCWVFRY-UHFFFAOYSA-N 412.869 5.368 0 50 HKAA biogenic Cc1ccc(-c2c3c(nc4sc(C(=O)Nc5cccc(C)c5)c(N)c24)CCC3)cc1 2370448 ZOKXMIRTHVEYNK-UHFFFAOYSA-N 413.546 5.903 0 50 HKAA C[C@@H](NC(=O)c1ccccc1NC(=O)CSCc1ccccc1)c1ccccc1 2838309 NJTKCWCRLHNTIP-GOSISDBHSA-N 404.535 5.050 0 50 HKAA Cc1cc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)cc1I 4700761 KQKSJKJCJLJNNT-UHFFFAOYSA-N 423.338 5.453 0 50 HKAA COc1ccc([C@@H]2NC(=O)NC(c3ccccc3)=C2c2ccc3ccccc3n2)cc1 5600592 KQBANRMMTFBDDP-VWLOTQADSA-N 407.473 5.166 0 50 HKAA Cc1cc(C2(c3cc(C)c(O)c(C)c3)c3ccccc3-c3ccccc32)cc(C)c1O 5664085 SNPPMOSOWNHABX-UHFFFAOYSA-N 406.525 6.695 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCCC2)cc1 5715009 NCGSDPDGVHFBLH-LJQANCHMSA-N 415.306 5.792 0 50 HKAA CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O 5854394 VYELCIXMHUBNAL-UHFFFAOYSA-N 422.477 5.300 0 50 HKAA biogenic,in-vitro O=C(CN1C(=O)C[C@H](c2ccccc2)Sc2ccccc21)Nc1cccc(Cl)c1 8604518 XMMIXQXXULALOZ-OAQYLSRUSA-N 422.937 5.549 0 50 HKAA COc1ccc(NC(=O)[C@@H](C)Sc2cc(-c3ccccc3)nc(C)n2)cc1Cl 8654842 JXYAQHDPOWDWSA-CYBMUJFWSA-N 413.930 5.233 0 50 HKAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(C/C=C/c2ccccc2)C1 12308092 YOKBPLZKZAGVRJ-ICKBMGCOSA-N 413.521 5.238 0 50 HKAA Fc1cc(F)cc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 15073067 LGCPGTIGHOXRTM-OAQYLSRUSA-N 413.556 5.407 0 50 HKAA Clc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccn3-c3nccs3)C2)cc1 20918406 GBWVZNROGHUIMZ-QGZVFWFLSA-N 423.973 5.357 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1nc2ccccc2s1 169811548 BIXRSCVOWFUPML-UHFFFAOYSA-N 424.242 6.352 0 50 HKAA Cc1csc([C@H](C)CNC(=O)Nc2cc(C(F)(F)F)ccc2Br)n1 225522422 JAMNGIZFSMVROJ-MRVPVSSYSA-N 422.270 5.158 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5cccs5)CC[C@@]43C)[C@H]1CCC2=O 254559235 RUXMZJKPKQJENT-TZAANYRRSA-N 400.584 5.885 0 50 HKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@H]12 261490481 GOBRRXZUCIHPLG-SNLDIWJBSA-N 404.591 5.386 0 50 HKAA O=C(O[C@H]1CCC[C@H]1Cc1ccc(Cl)cc1)c1cc(C2CC2)nc(C(F)(F)F)c1 1875343198 FTFBLGANZUCDQN-KXBFYZLASA-N 423.862 6.199 0 50 HKAA CCCc1ccc(S(=O)(=O)N[C@@H](c2ccc(C)cc2)c2ccc(Cl)cc2)s1 1875343207 UJMHVQZPYJAIHC-NRFANRHFSA-N 419.999 5.730 0 50 HKAA Cc1cc(CN(C)C(=O)c2cnn(-c3ccc(Cl)cc3)c2C(C)C)ccc1Cl 1875346417 CYDINEFUUMSPMV-UHFFFAOYSA-N 416.352 5.883 0 50 HKAA O=C(N[C@@H]1CCCC[C@H]1NC(=O)c1cccc2ccccc12)c1cccc2ccccc12 636962 SHDJQUJGDPEXFA-CLJLJLNGSA-N 422.528 5.464 0 50 HKAA CCc1cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2cc1OC 1165604 WMMXZFKJRNDCPC-UHFFFAOYSA-N 414.383 5.236 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc2ccccc12 1166186 KFDNPKXKQYXQAP-UHFFFAOYSA-N 409.942 5.220 0 50 HKAA O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)C1CCCCC1 1772419 RQSHSOUDLUQGST-UHFFFAOYSA-N 414.457 6.224 0 50 HKAA O=C(N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl)c1ccccc1 2054628 WTTRWXYMOCNIIA-AWEZNQCLSA-N 411.638 5.244 0 50 HKAA CCCc1sc(NC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)OCC)c1C 2320885 IAJVCNJBDCKJMT-UHFFFAOYSA-N 407.535 6.105 0 50 HKAA O=C(CSc1nnc2sc3ccccc3n12)n1c2ccccc2c2ccccc21 2331802 RWQQQVVWZSBUBM-UHFFFAOYSA-N 414.515 5.484 0 50 HKAA c1ccc(-c2ccc(-c3[nH]c(-c4c[nH]c5ccccc45)nc3-c3ccccc3)cc2)cc1 2497849 JHBVWMWOAPOYEK-UHFFFAOYSA-N 411.508 7.559 0 50 HKAA Cc1ccc(C)c(OCc2ccc(-c3nc4c5c(C)c(C)sc5ncn4n3)o2)c1 2791337 WNZUPJVLJCDFOP-UHFFFAOYSA-N 404.495 5.412 0 50 HKAA Cc1cc(NC(=O)CSCc2c(F)cccc2Cl)ccc1Br 2883719 YQCYJVHPCPHKGI-UHFFFAOYSA-N 402.716 5.422 0 50 HKAA CN(C(=O)c1ccsc1)[C@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 14981247 DOJSIIQNOGLQIY-RCZVLFRGSA-N 422.638 5.500 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cn1 20603922 YSPUAKGTWKDJMP-UHFFFAOYSA-N 401.848 5.262 0 50 HKAA COc1ccc(C2=NN3[C@H](C(C)C)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1OC 248189250 JRAZUURDSZAUTD-UTKZUKDTSA-N 421.324 5.536 0 50 HKAA C[C@H]1Cc2cc(C(=O)O)ccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 1857783104 PYPJYUQRWCPCHG-INIZCTEOSA-N 413.473 5.081 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC(CC4CC4)C3)c12 1875317602 FENQQWSZQSCSJJ-UHFFFAOYSA-N 415.415 5.089 0 50 HKAA O[C@@](CNc1ncnc2sc(-c3ccccc3)cc12)(c1ccccc1)C(F)(F)F 2325854124 ORHTUSBRHLLVFF-FQEVSTJZSA-N 415.440 5.220 0 50 HKAA Cc1ccc(C(C)C)c(OCc2nn(CC(=O)c3ccc(C(C)C)cc3)c(=S)o2)c1 622842 GKBUYEWYRDSMPT-UHFFFAOYSA-N 424.566 6.223 0 50 HKAA Cc1cc(C)c(NC(=O)c2ccccc2C(=O)Nc2c(C)cc(C)cc2C)c(C)c1 695622 BDINKRZUBTZMDT-UHFFFAOYSA-N 400.522 6.042 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CC[C@@](C)(C(=O)O)C4(C)C)cc3)sc2c1 705197 KMRYYYNQJSCGDY-OSPHWJPCSA-N 422.550 5.737 0 50 HKAA Clc1ccc(-c2csc3nnc(SCc4ccc5c(c4)OCO5)n23)cc1 1110035 NGYHDMCLZOPBIB-UHFFFAOYSA-N 401.900 5.132 0 50 HKAA Cc1ccnc(NC(=O)c2ccccc2NC(=O)c2ccc(Cl)cc2Cl)c1 1175141 UTOCLGWSZSUBCR-UHFFFAOYSA-N 400.265 5.201 0 50 HKAA COc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1242864 FGCFWCMOSJKQQO-UHFFFAOYSA-N 408.914 5.284 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)N(C1CCCCC1)C1CCCCC1 2490552 GSWBKFKGCNVBRZ-UHFFFAOYSA-N 412.401 6.646 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3cc(C(C)C)ccc3n2)cc1 3046894 YDWJWKBBBNKPQH-IBGZPJMESA-N 424.544 6.525 0 50 HKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1)C(=O)C[C@H](c1ccc(Cl)cc1)C2 4912072 WAFAWBXZEOKJAN-QGZVFWFLSA-N 407.897 5.348 0 50 HKAA aggregator Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC[C@H]1c1nc2cc(F)ccc2[nH]1 12315742 TVHJGZGKNQDXNP-FQEVSTJZSA-N 410.880 5.656 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(Cc3cccc(Br)c3)s2)cc1C 17124118 XNVZSTCPAWIHHU-UHFFFAOYSA-N 417.332 5.152 0 50 HKAA Cc1[nH]c2ccccc2c1C(=O)[C@@H](c1ccccc1)N1CCN(c2ccccc2)CC1 35855225 ZHAUTMCDLJOGNX-AREMUKBSSA-N 409.533 5.223 0 50 HKAA CC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]3CC[C@H]2[C@H](C)CC[C@H](C)C(C)C)C1 230045753 KREGYMYHIDTTHK-PUZOFDIKSA-N 424.669 7.262 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4Cl)c3)nc2c1 1180167 NCWLFDVJMHWARU-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA COc1ccc(OCCCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 1778323 QZPGNERSSMFJMJ-UHFFFAOYSA-N 423.896 5.377 0 50 HKAA CCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 2079337 QITVVBLTJARQRI-UHFFFAOYSA-N 412.327 6.320 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3)s2)cc1 2238193 ZLANGNNPVCMGNZ-UHFFFAOYSA-N 420.947 5.278 0 50 HKAA COc1cc(C(=O)Nc2cccc(C(C)=O)c2)ccc1OCc1ccc(Cl)cc1 2641425 FWPSWZGPXAOOGC-UHFFFAOYSA-N 409.869 5.383 0 50 HKAA CCCCc1ccc(-c2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc2C)cc1 2755131 VAFAAFSXTSZXPU-ROUUACIJSA-N 400.544 5.291 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 2850597 CTVKXHPMJQAAKI-LLVKDONJSA-N 417.130 5.779 0 50 HKAA Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3ccccc3)c12 4090415 DPGOFGUDLDNDTH-UHFFFAOYSA-N 414.413 5.025 0 50 HKAA biogenic CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1cccc(Cl)c1 4754656 AFTYTCBMPAXPHJ-UNOMPAQXSA-N 417.914 5.374 0 50 HKAA O=C1OC(c2ccccc2F)=N/C1=C\c1ccc(OC(=O)c2ccccc2Cl)cc1 7003030 QMKNQGQGJKXLEO-MOSHPQCFSA-N 421.811 5.043 0 50 HKAA O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 13614656 MFESPQYOEIZYDF-UHFFFAOYSA-N 421.338 5.260 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(SCc2ccccc2)s1 17139169 ZAILECYTTZOLET-UHFFFAOYSA-N 411.339 5.781 0 50 HKAA O=C(c1ccc2ccccc2c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19854207 MHPUDOKXQMVAEI-UHFFFAOYSA-N 406.529 5.387 0 50 HKAA Cc1cc(C)c(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1Br 1775971604 XIRWFDGBYBPEKH-UHFFFAOYSA-N 409.132 5.174 0 50 HKAA CC[C@@H](c1cccc(Cl)c1)c1nc(CC(=O)Nc2cc(Cl)ccc2C)no1 1875334989 OEBGUSSUIOXOGI-INIZCTEOSA-N 404.297 5.408 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(Cl)c3)nnc2-c2cccnc2)cc1 1252704 AECVFKXENVIUKA-UHFFFAOYSA-N 422.941 5.674 0 50 HKAA Cc1ccc(NC(=O)CSc2ncnc3sc(-c4ccccc4)cc23)c(C)c1 1911865 XIZJGWRRKQYLAS-UHFFFAOYSA-N 405.548 5.706 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 2064411 OYAKVMDNAFIBBF-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA Clc1ccccc1CSc1nnc2c(n1)OC1(CCCCC1)Nc1ccccc1-2 2087032 XPOJGKOMAXHZHH-UHFFFAOYSA-N 424.957 5.949 0 50 HKAA biogenic Cc1ccc(-c2nn(CCC(=O)Nc3cccc(Cl)c3)c(=O)c3ccccc23)cc1 2840276 XLJBVKJVMIDAAR-UHFFFAOYSA-N 417.896 5.054 0 50 HKAA Fc1ccc(N2N=C(c3ccc(Br)cc3)C[C@H]2c2cccs2)c(F)c1 4010540 ARXBGQUOKCNDGP-SFHVURJKSA-N 419.294 6.145 0 50 HKAA Cc1cc(O)c(-c2n[nH]c3c2[C@@H](c2ccccc2)N(Cc2ccccc2)C3=O)cc1C 4809769 GYQJUVXYXMXZKU-RUZDIDTESA-N 409.489 5.145 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCCCC2 6595176 IRKMFPAUAZAAHE-UHFFFAOYSA-N 423.003 6.046 0 50 HKAA O=C(c1cccc2ccccc12)[C@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 11878766 DGMZCTVMWCETAL-QFIPXVFZSA-N 423.516 5.517 0 50 HKAA COc1cc(CN[C@@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)cc(Cl)c1O 15069060 UBMODPURCWUEGG-HXUWFJFHSA-N 411.933 5.024 0 50 HKAA CCc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 25783692 BLSZAHCACSVSKA-LOSJGSFVSA-N 424.479 5.192 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccc(Cl)c1)C2 55037249 HZXCPSCHVDWXHX-UHFFFAOYSA-N 422.937 5.717 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 257355480 AWYDNKRGSOPYQB-HLPQMNNOSA-N 400.691 7.779 0 50 HKAA Cc1ccccc1-c1cc(C(=O)Nc2cc3ccccc3nn2)c2cnn(C(C)C)c2n1 1776005056 ZBLDFRSUJJPWTO-UHFFFAOYSA-N 422.492 5.183 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccccc3)cc12 940630 VATLJHBWYCYVTQ-UHFFFAOYSA-N 421.474 5.077 0 50 HKAA COc1cc2c(cc1OC)C(c1ccc(-c3ccc(Cl)c(Cl)c3)o1)=NCC2 1453173 MRWNESHUWGQEMM-UHFFFAOYSA-N 402.277 5.664 0 50 HKAA biogenic O=C(/C=C/c1cccc(Cl)c1Cl)Nc1ncc(Cc2ccc(Cl)cc2)s1 1751157 YEPSCLNKOPXFEY-RMKNXTFCSA-N 423.752 6.346 0 50 HKAA Cc1ccc2c(c1)NC(C)(C)c1sn(-c3ccc(Cl)c(Cl)c3)c(=S)c1-2 2055966 CXIUMQGJOXZHCG-UHFFFAOYSA-N 407.391 7.211 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccccc1 2172115 ZNKZIWIQBUQECK-UHFFFAOYSA-N 419.739 6.881 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(F)cc4)ccc3o2)cc1 2306696 AHSWERJEWIDNHT-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCOP(=O)(OCC)[C@@H](Nc1ccc(Br)cc1)c1ccc(O)cc1 2810174 GPKLPSNUHWGDPV-QGZVFWFLSA-N 414.236 5.532 0 50 HKAA COc1ccc(OCc2ccccc2Cl)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2812580 FSJNMPZBQQLFJL-KGENOOAVSA-N 419.864 5.272 0 50 HKAA Cc1cccc(C(=O)Oc2ccc(/C=C3/N=C(c4ccccc4)OC3=O)cc2Cl)c1 2822030 SJPOIPIOTYNCPC-XSFVSMFZSA-N 417.848 5.212 0 50 HKAA COc1ccc(-c2cc(=O)c3cc(O[C@H](C)C(=O)OC4CCCCC4)ccc3o2)cc1 4342021 HDCQJSZEMZQKAR-MRXNPFEDSA-N 422.477 5.112 0 50 HKAA Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1ccc(OC(F)(F)Cl)cc1 4619189 BMCOTPSBBZGFPO-UHFFFAOYSA-N 413.917 6.191 0 50 HKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc1 4810291 QGKNPDUSTXCLDW-UHFFFAOYSA-N 416.521 5.183 0 50 HKAA O=C1c2oc3ccc(Cl)cc3c(=O)c2[C@H](c2ccccc2F)N1c1ccccc1 5050260 OCVSOVYDLQJREY-FQEVSTJZSA-N 405.812 5.335 0 50 HKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccc(OCC)cc3)s2)c1 6783241 NNZASYALQJQLCE-UHFFFAOYSA-N 412.515 5.427 0 50 HKAA O=C1CC[C@@H](CCNCc2ccc(Cl)cc2)N1Cc1cccc(C(F)(F)F)c1 12149313 WKMYOSDVORSWDN-IBGZPJMESA-N 410.867 5.030 0 50 HKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C 13331432 KKIASZXPNRHODC-UHFFFAOYSA-N 402.420 5.519 0 50 HKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccccc3F)s2)c1 17123202 HFBVUGUPDVRVNN-UHFFFAOYSA-N 400.479 5.332 0 50 HKAA OCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2c(F)cccc2Cl)o1 20452100 NWYDHNRJNGMUKM-HSZRJFAPSA-N 410.876 5.193 0 50 HKAA Brc1ccc(C(c2ccccc2)c2ccc(Br)cc2)cc1 71784947 DDKFHYIBYMDVII-UHFFFAOYSA-N 402.129 6.392 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@H]32)C1 250765235 ZSUHSKYVVTXINZ-GKRGNGORSA-N 414.586 5.593 0 50 HKAA biogenic Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N[C@@H](C)c5nc(C(C)(C)C)no5)(C4)C2)C3)cc1 437155371 VJECYLYYSBFRNW-XYMSZAAOSA-N 421.585 5.391 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)N(C)CCC1CCN(c2ccncc2)CC1 2325862964 OVVKEJYGLBBWHU-UHFFFAOYSA-N 419.569 5.549 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)Cc2cc(Br)ccc2-3)cc1 628900 CIKYYRTWKGULIQ-UHFFFAOYSA-N 414.324 5.130 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1C(F)(F)F 796952 CFBHGVJAIHJYFK-UHFFFAOYSA-N 402.850 5.699 0 50 HKAA Cc1nc2ccccc2nc1CSc1nnc(Cc2ccccc2)n1-c1ccccc1 1060547 JABOOCZCMYYZKS-UHFFFAOYSA-N 423.545 5.402 0 50 HKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)c1 1068411 SFVFKJCEQVDXMI-UHFFFAOYSA-N 416.868 5.161 0 50 HKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1C 1111523 QBZXHYXYPXIOHR-UHFFFAOYSA-N 413.564 5.405 0 50 HKAA CCc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(OC)cc1 1143358 BEDLEBOEKULQRM-UHFFFAOYSA-N 408.885 5.416 0 50 HKAA Cc1ccc(O)c([C@H](CC(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2)c1 2247941 SQEOYXCYSBMMKA-XMMPIXPASA-N 413.561 5.851 0 50 HKAA CCCOc1ccc(C(=O)Nc2scc(-c3ccc(F)cc3)c2C(=O)OC)cc1 2752443 IXGBISMSWNDVOD-UHFFFAOYSA-N 413.470 5.382 0 50 HKAA COc1c(F)c(F)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(F)c1F 2883676 ANJXCFIIFKEZKY-UHFFFAOYSA-N 416.783 5.281 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1 2887710 GNCYPFJSRLZJSD-UHFFFAOYSA-N 414.892 5.927 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1C 3002430 ARBMUMARWUKJKN-UHFFFAOYSA-N 400.522 6.106 0 50 HKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 4310011 KTJNUTABNDCFOS-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA CCCN1C(=O)C(c2c[nH]c3ccccc23)(c2c[nH]c3ccccc23)c2ccccc21 5013707 WZZKQWZISRLISK-UHFFFAOYSA-N 405.501 5.740 0 50 HKAA O=C(O)c1ccc(OCCCCCCCCCCOc2ccc(C(=O)O)cc2)cc1 6019940 XRDKWFXOXXUQJS-UHFFFAOYSA-N 414.498 5.662 0 50 HKAA in-vitro Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cc3ccccc3n2)c1 11663116 AKEAOFWCKNAGLI-HHHXNRCGSA-N 420.516 5.000 0 50 HKAA CCCc1ccc(-c2csc(NC(=O)Nc3ccccc3Br)n2)cc1 13746013 IPOMAVFPLGMXFS-UHFFFAOYSA-N 416.344 6.169 0 50 HKAA CCOc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)Nc2ccc(SC)cc2)cc1 15005543 YGSKSPGDOIAIDV-JOCHJYFZSA-N 410.583 5.048 0 50 HKAA O=C1Nc2ccccc2/C1=C/c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1 15799417 SJHNABZMWSSHDC-JWGURIENSA-N 415.452 5.032 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)n1 20453499 DQZMTNIMCWXZMH-INIZCTEOSA-N 415.434 5.388 0 50 HKAA Cc1ccc(NC(=O)OC[C@@H]2C[C@H]3C=C[C@H]2C3)cc1NC(=O)OC[C@H]1C[C@H]2C=C[C@H]1C2 100805820 JGRJEHXNIXINLI-HXIANDDZSA-N 422.525 5.516 0 50 HKAA CCC(=O)c1sc(-c2ccc(Cl)cc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1 148859428 DYIIYIJHDMIABW-UHFFFAOYSA-N 419.955 5.284 0 50 HKAA CC(C)[C@@H](C)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]3[C@@H](O)C[C@@]12C 257358679 VTQOHTCWNIBUGQ-XBGQBZQPSA-N 418.706 6.685 0 50 HKAA O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCc2ccccc21 1058366 NPDPNBKTSLAUBL-UHFFFAOYSA-N 422.410 5.008 0 50 HKAA CC(C)c1ccc(NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)cc1 1099302 XBHBGFZQWJZKCT-UHFFFAOYSA-N 422.550 5.029 0 50 HKAA CCOc1ccc2nc(S[C@H](CC)C(=O)N[C@H](C)c3ccccc3)sc2c1 1115680 QHVOYGFZBILMTF-RDTXWAMCSA-N 400.569 5.443 0 50 HKAA O=C(N[C@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1 1480465 ZXQOFQGABIYFFW-CQSZACIVSA-N 413.515 5.499 0 50 HKAA CCc1cccc(CC)c1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2093979 PZBKZZOZCZYOJB-UHFFFAOYSA-N 409.982 7.009 0 50 HKAA CCOc1ccc2nc(NC(=O)c3sc4cc(F)ccc4c3Cl)sc2c1 2761327 GNONJTMRLSBZNY-UHFFFAOYSA-N 406.891 5.955 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1 2882858 QSWFORGDFBSAIV-UHFFFAOYSA-N 410.473 5.282 0 50 HKAA CC[C@@]1(C)C[C@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1 4028157 FILLLJFDCLPDFW-IZZNHLLZSA-N 411.586 5.409 0 50 HKAA biogenic O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 6974505 SUPCPMDOJOWFFB-NDENLUEZSA-N 421.811 5.043 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c(C)c1C 12710245 NMYKRTSCBSQBSN-AREMUKBSSA-N 414.553 5.028 0 50 HKAA O=C(Nc1nc(-c2ccccc2Cl)cs1)Nc1ccccc1Br 13746005 UOEBYPLGNOWGEN-UHFFFAOYSA-N 408.708 5.870 0 50 HKAA Cc1cc(C(=O)N(Cc2cccc(OCc3ccc(F)cc3)c2)C2CCCC2)n(C)n1 15002336 XPTMJMZCGURUPR-UHFFFAOYSA-N 421.516 5.032 0 50 HKAA CC(C)n1c(SCc2ccc(F)cc2Cl)nnc1-c1csc2c1CCCC2 17092867 PCPMLNFVCHKSSW-UHFFFAOYSA-N 421.994 6.551 0 50 HKAA CCOc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25782177 NQVQBGWJWSOPMY-QPPBQGQZSA-N 404.897 5.981 0 50 HKAA Cc1ccccc1-c1ncc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cn1 67540581 DLJCINWECMSHGB-INIZCTEOSA-N 419.479 5.075 0 50 HKAA CCCSc1ccccc1N1CCN(CCCCC[C@H](O)c2ccccc2)CC1 96026836 XYLSUQUNRRPTNI-DEOSSOPVSA-N 412.643 5.605 0 50 HKAA Cc1ccccc1CNc1ccccc1NC(=O)[C@H]1COc2c(F)cc(F)cc2C1 2325842716 GOWBBHZZBRFYFB-GOSISDBHSA-N 408.448 5.075 0 50 HKAA CC(C)(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1 635350 LVTKKCGLRCIEDG-QHCPKHFHSA-N 400.478 5.484 0 50 HKAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)Nc1ccccc1)c1ccccc1CC2 794220 YVFVGWPSXDQKAK-UHFFFAOYSA-N 401.466 5.724 0 50 HKAA COc1ccc2c(Cl)c(C(=O)NC(=S)N3CCCc4ccccc43)sc2c1 1129093 QXYNYLUCJZRCNF-UHFFFAOYSA-N 416.955 5.031 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3C)oc2cc1C 1174576 WEMKPMQVIXSWDG-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA S=c1nc(-c2ccc(Br)cc2)n(Cc2ccccc2)c2c1CCCC2 1889941 HPCPJUMXNMQIIK-UHFFFAOYSA-N 411.368 5.969 0 50 HKAA O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2583040 MSOMSMIPRIHFGS-UHFFFAOYSA-N 409.441 5.899 0 50 HKAA in-vitro CC(C)(CNC(=O)c1cccc2ccccc12)CNC(=O)c1cccc2ccccc12 2749881 ARDHXAPJOQNCAW-UHFFFAOYSA-N 410.517 5.179 0 50 HKAA O=c1c2ccccc2nc(SCc2ccc(Cl)c(Cl)c2)n1Cc1ccco1 2799989 DJWORINOPUEXKR-UHFFFAOYSA-N 417.317 5.637 0 50 HKAA COc1cc(OC)c(NC(=O)c2cc(Br)ccc2Cl)cc1Cl 2850705 LMSVFEVXYDOBCA-UHFFFAOYSA-N 405.075 5.025 0 50 HKAA O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)c1ccc(Cl)cc1Cl 2984679 CYHSJJCFSGQHGQ-UHFFFAOYSA-N 409.652 5.461 0 50 HKAA COc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccco1 5008328 UQVQOTAWMOKHHQ-UHFFFAOYSA-N 405.237 5.100 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NCc2cccn2-c2ccccn2)C1 11821749 PDDJSBCMBAVEOY-JOCHJYFZSA-N 415.516 5.000 0 50 HKAA CCOC(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)Nc2c(C)cccc2Cl)C1 12076498 MQWKTQYQVXMYQP-HSZRJFAPSA-N 414.933 5.068 0 50 HKAA CCOc1ccccc1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 12306094 CTSDLWCUMOTJJU-UHFFFAOYSA-N 407.602 5.137 0 50 HKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4cccc5ccccc45)nc32)cc1 20616363 YTBMFHYRXGUPQV-UHFFFAOYSA-N 413.471 6.854 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccc(OC)c3)=NN12 25582011 MZRTTYBZJQYLAF-UYAOXDASSA-N 401.304 5.127 0 50 HKAA O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc(Br)cc1 34997164 RSAMVTVHHLCMEM-UHFFFAOYSA-N 416.507 5.177 0 50 HKAA COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 34997331 PUOAETJYKQITMO-LANLRWRYSA-N 419.500 5.095 0 50 HKAA investigational CCCC[Sn](CCCC)(CCCC)c1csc(SC)n1 169919220 DNYQPVUGIZBXHX-UHFFFAOYSA-N 420.276 5.921 0 50 HKAA COc1ccc(C(=O)c2coc3ccc(OC/C=C/c4ccccc4)cc23)cc1OC 226848758 XSWMQDGNMJTJEY-RMKNXTFCSA-N 414.457 5.773 0 50 HKAA Cc1ccc(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)cc1 1146929 PCHOVBYCXFADQL-GOSISDBHSA-N 404.535 5.217 0 50 HKAA O=C(Nc1ccc(NC(=O)c2cccc(F)c2)cc1)c1ccc(Br)cc1 1208830 SMZJEITWAPXOJI-UHFFFAOYSA-N 413.246 5.093 0 50 HKAA O=C(N[C@H](C(=O)O)c1cccc(Cl)c1)OCC1c2ccccc2-c2ccccc21 2511446 IWNXWBFVGWGSRR-NRFANRHFSA-N 407.853 5.004 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC4CCCCCCC4)c3n2)cc1 2769808 VWQZDMKQQGFYIV-UHFFFAOYSA-N 412.484 5.485 0 50 HKAA Cc1cc(C(=O)Nc2sc(C)c(-c3ccc(CC(C)C)cc3)c2C(N)=O)c(C)o1 2789076 UZRMLCOUDTUHRH-UHFFFAOYSA-N 410.539 5.483 0 50 HKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1Cl)c1ccccc1 2835808 LBUDZCSXBYXXSU-CQSZACIVSA-N 413.304 5.737 0 50 HKAA CC1(C)Cc2ccccc2C(CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)=N1 8869098 HCXGHEQWUHQKMM-UHFFFAOYSA-N 424.569 6.925 0 50 HKAA O=C(C1CCCCC1)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 11882110 IHOICJHWFSCSSA-DEOSSOPVSA-N 418.581 5.926 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(Cl)c(Cl)c1 13331503 DAFOGBGUHMNYNR-UHFFFAOYSA-N 423.731 6.152 0 50 HKAA COc1ccc2cc(C(=O)[C@H]3CCCN(Cc4c(C)nn(C(C)C)c4C)C3)ccc2c1 14954579 VSEUWCKCOKGWFP-QHCPKHFHSA-N 419.569 5.338 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)c(F)c1 14973446 BSQNNFFQPOCCTI-NRFANRHFSA-N 406.423 5.606 0 50 HKAA S=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19907205 NTKIHMFUMSIHNW-UHFFFAOYSA-N 421.997 5.444 0 50 HKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20605344 MEPYIJUSSRUJAP-UHFFFAOYSA-N 405.420 6.430 0 50 HKAA Cc1cc(N2CCCC2)nc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)n1 72446634 FKZPSLKDMXPTIW-UHFFFAOYSA-N 420.492 5.220 0 50 HKAA Fc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 100740470 BYWCZOFGWADRKP-IRLDBZIGSA-N 419.327 6.582 0 50 HKAA CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)C[C@H]1C[C@H]2CC[C@H]1C2 251808195 OLHVXDZHFWULFC-PBJQCVEZSA-N 411.398 6.161 0 50 HKAA CCn1c(C(=O)Nc2nc3ccc(CN(C)C4CC4)cc3s2)cc2ccccc21 1776002733 AHGRJXOIORQKPA-UHFFFAOYSA-N 404.539 5.117 0 50 HKAA CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1 1857696867 OQTOQPISGNIHEZ-IQOKHDRSSA-N 408.929 5.254 0 50 HKAA O=C(CN1CCN(CC2CC2)c2ccccc21)Nc1cccc(Oc2ccccc2)c1 2325863303 CZMBNTRJCYEROO-UHFFFAOYSA-N 413.521 5.154 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3C)cc12 623982 NEQSUPAJWOSROO-UHFFFAOYSA-N 403.272 5.568 0 50 HKAA biogenic Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1 669813 COGXECXQBUTDNO-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c1 724624 NHXSISKOVJUQHC-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1 825536 BTDVPCQEFQGPRQ-UHFFFAOYSA-N 416.790 5.321 0 50 HKAA Clc1ccccc1N1CCN(c2nc(-c3ccccc3)c3ccccc3n2)CC1 831976 WTNPMNQPIQGWFF-UHFFFAOYSA-N 400.913 5.277 0 50 HKAA Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2C(=O)OCc2ccccc2)c1C 854803 SUIHQWFZPQUFKG-XMMPIXPASA-N 414.505 5.006 0 50 HKAA Cc1cc(SCC(=O)Nc2cccc(Br)c2)nc2c(C)cccc12 1052468 PSDYLJPODCPDOY-UHFFFAOYSA-N 401.329 5.345 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 1161512 OCMJNNXDIQARCH-UHFFFAOYSA-N 420.896 6.533 0 50 HKAA Cc1cccc(C)c1OCc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 1246598 WCAFJXSZRPBTAH-UHFFFAOYSA-N 423.325 5.685 0 50 HKAA CCCC(=O)N[C@@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 2688221 LJLZKOGLSAUBCZ-LLVKDONJSA-N 412.066 5.383 0 50 HKAA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1ccccc1OCCSc1ccccc1 2824060 JAEDWRPKTAKHTR-LTGZKZEYSA-N 419.477 5.341 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 2978900 QTRZOGBPROUGMH-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1cc(O)c(-c2n[nH]c3c2[C@H](c2ccccc2)N(Cc2ccccc2)C3=O)cc1C 4809770 GYQJUVXYXMXZKU-VWLOTQADSA-N 409.489 5.145 0 50 HKAA CCn1cc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c(C)n1 11932963 AAHREYIIXMLPHO-UHFFFAOYSA-N 416.569 5.038 0 50 HKAA CN(Cc1cccc(-n2cccn2)c1)C(=O)c1ccc2nc(C3CCCCC3)oc2c1 12226856 GXUXOSLGYDABQB-UHFFFAOYSA-N 414.509 5.333 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)o1 20997835 RQERAKGWSZMDRV-RUZDIDTESA-N 402.494 5.064 0 50 HKAA BrC1=CCC[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1 43199132 UTIKMLGZAQUYHM-QHCPKHFHSA-N 405.335 6.436 0 50 HKAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1c(F)cccc1F)C2 55575780 GYWHFVVJPJQFRB-UHFFFAOYSA-N 401.478 5.405 0 50 HKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1 96272143 HERLZBNILRVHQN-GOSISDBHSA-N 408.885 5.091 0 50 HKAA in-vitro CC(=O)N1CCc2cc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)ccc21 952997 BOPDSYILCIAZEY-HSZRJFAPSA-N 402.519 5.068 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=S)Nc1ccccc1)CC2 1135542 PQTJMSKBSWXIJM-QHCPKHFHSA-N 404.535 5.048 0 50 HKAA O=C1c2cccc(Oc3ccc(Cl)cc3)c2C(=O)N1c1cccc2cccnc12 1161508 MILBPIYLHAACGX-UHFFFAOYSA-N 400.821 5.481 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccc(Br)cc1 1230638 BRVBYWGWPMFZTJ-UHFFFAOYSA-N 413.749 5.443 0 50 HKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc2ccccc12 2810630 VUVGDNIBBAAPHN-UHFFFAOYSA-N 409.725 5.927 0 50 HKAA CCOc1cc(C(=O)Nc2ccc(Br)c(C)c2)cc(OCC)c1OCC 4551216 ICFWTZQUZFCIQO-UHFFFAOYSA-N 422.319 5.206 0 50 HKAA Fc1cccc(CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)c1 4624151 HQDITTWOYATTDS-UHFFFAOYSA-N 414.509 5.654 0 50 HKAA c1ccc(COc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc1 5900494 RHDOLPPVLSXYOF-UHFFFAOYSA-N 410.498 6.730 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)c1 8854739 PBTIPCWJFNEYRQ-UHFFFAOYSA-N 421.884 5.974 0 50 HKAA CC(C)Cc1ccc(CN2CCC(n3nccc3NC(=O)C3CCCC3)CC2)cc1 12593838 OWXLTPJSOPFIDL-UHFFFAOYSA-N 408.590 5.047 0 50 HKAA CCN(Cc1cnn(C)c1)Cc1cn(-c2ccccc2F)nc1-c1cc(C)sc1C 15076803 BCUHSDQLXHAACL-UHFFFAOYSA-N 423.561 5.112 0 50 HKAA COc1cc(-c2cnc3ccccc3c2)cc2c1OCCN(Cc1cccc(C)c1)C2 67673961 CXCIVTJNXRTARL-UHFFFAOYSA-N 410.517 5.613 0 50 HKAA OC1=C2C(=Nc3ccccc3S[C@H]2c2ccc(Br)cc2)c2ccccc21 100505762 OCRPJJVCTSPKOU-QFIPXVFZSA-N 420.331 6.700 0 50 HKAA c1ccc([C@@]23N=N[C@@](c4ccccc4)([C@@H]4c5ccccc5[C@@H]42)[C@H]2c4ccccc4[C@H]23)cc1 253588925 ZGICMEIBGZXTNZ-MUKKVVMPSA-N 410.520 7.019 0 50 HKAA O=C1C[C@H](c2ccc3ncccc3c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586421 UGLXDGARSKFWAM-OAQYLSRUSA-N 403.485 5.712 0 50 HKAA biogenic C[C@@H](c1ccc(Oc2ccccc2Cl)cc1Cl)N(C)C(=O)C[C@H]1COC(=O)C1 1875343262 VTUTVBCSYJZRKN-UONOGXRCSA-N 422.308 5.258 0 50 HKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)NC1CCCCC1 677255 VXGSZWBABPSEFF-GOSISDBHSA-N 408.542 5.280 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1 827121 GTMKBEWHNBWHQZ-UHFFFAOYSA-N 420.778 5.222 0 50 HKAA O=C(Nc1ccccc1OC(F)F)c1ccc(-c2ccc(Br)cc2)o1 1070772 KBQHRHALECKKQR-UHFFFAOYSA-N 408.198 5.563 0 50 HKAA Cc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@H](c3ccc(C)cc3)C2)cc1 1077171 YZONQLMKBTUVAP-IBGZPJMESA-N 423.310 5.650 0 50 HKAA O=C(OCC(Cl)=C(Cl)Cl)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1 1085199 NAQDNMJCCHBQLE-OLZOCXBDSA-N 423.123 5.290 0 50 HKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc2ccccc2c1Br 1124590 IWYCFCSWVAPRKF-UHFFFAOYSA-N 404.691 5.582 0 50 HKAA O=C(c1ccccc1Br)N1CCC(c2nc3ccccc3s2)CC1 1326718 URCNUFBBQLRUOH-UHFFFAOYSA-N 401.329 5.079 0 50 HKAA Cc1ccc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1476568 RRRANIKEHZUKNE-UHFFFAOYSA-N 420.925 5.266 0 50 HKAA O=C(Nc1cc2ccccc2cc1NC(=O)c1ccc(F)cc1)c1ccc(F)cc1 1510021 FTNOQNYPNREATA-UHFFFAOYSA-N 402.400 5.623 0 50 HKAA COC(=O)c1ccc(C)c(NC(=O)CSC2c3ccccc3-c3ccccc32)c1 2830607 OEGMMEULNGWGBP-UHFFFAOYSA-N 403.503 5.223 0 50 HKAA COc1ccc(-c2nc(NC(=O)c3ccccc3F)sc2-c2ccccc2)cc1 2916510 FBGATRYGHDEVAN-UHFFFAOYSA-N 404.466 5.877 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1)c1cc2ccccc2o1 2984674 DHPSKSCSLYYYFK-UHFFFAOYSA-N 423.255 6.800 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CC[C@@H](C(C)(C)C)C2 2985120 YGJCUOHLKJEKNG-CYBMUJFWSA-N 418.990 6.153 0 50 HKAA O=C(NC1CCCCC1)c1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1 3997529 AFIBNWWWGFJFHW-UHFFFAOYSA-N 410.602 5.857 0 50 HKAA COc1cccc(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)c1 11874148 KGNAEGBJPGEHMR-MUUNZHRXSA-N 424.544 5.592 0 50 HKAA Cc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(C)n1-c1cccnc1 15010969 OQCIWEONNXKILP-ODLFYWEKSA-N 409.898 5.383 0 50 HKAA Cc1c(Cl)cccc1-n1c(S)nnc1CSCc1ccc(F)cc1Cl 17089780 WWCAEPOWVJGKML-UHFFFAOYSA-N 414.358 5.744 0 50 HKAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1 17092843 LRKOITYYWYEYTN-AWEZNQCLSA-N 421.925 5.038 0 50 HKAA C[C@]1(c2ccc(Br)cc2)Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 17207722 SZTJLRNMFJKQDZ-FYYLOGMGSA-N 419.322 5.866 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ncc(F)cc1F 169905312 CFYNUOUCHUGXFE-UHFFFAOYSA-N 404.133 5.416 0 50 HKAA CC1=C(CC[C@@H](C)CO)O[C@@H]2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 256426533 KIDQUNOGEXTBNB-IVHWQIQDSA-N 414.630 5.618 0 50 HKAA CCCOc1ccc2c(c1)C[C@H](C)N(C(=O)c1ccc(-c3csnn3)cc1)[C@H]2C 2325862369 RISJFXJQKBZZGT-HOTGVXAUSA-N 407.539 5.142 0 50 HKAA Cc1cc(NC(=O)Nc2cccc(F)c2)n(-c2ccc(OC(F)(F)Cl)cc2)n1 720461 YEBSASAWVNBCDW-UHFFFAOYSA-N 410.783 5.132 0 50 HKAA CC[C@H](OC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1)C(=O)c1ccccc1 992481 SWYCBPZXVDVLAY-NRFANRHFSA-N 421.880 5.411 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(C)c(F)c4)c3n2)cc1 1003107 SYBYHUQIMWZWTJ-UHFFFAOYSA-N 410.399 5.342 0 50 HKAA Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2cccc(Cl)c2Cl)CC1 1119972 KINDIRUVCCAKDO-UHFFFAOYSA-N 414.789 5.474 0 50 HKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3ccccc3n2)cc1 2079446 KSBFTXHBLKECJB-UHFFFAOYSA-N 409.485 5.812 0 50 HKAA Cc1cc(Cc2cc(C)cc(C3(C)CCCCC3)c2O)c(O)c(C2(C)CCCCC2)c1 2517085 PHXLONCQBNATSL-UHFFFAOYSA-N 420.637 7.749 0 50 HKAA O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccccc1OCCOc1ccccc1 2821830 YRSMABXUNHTSHS-LTGZKZEYSA-N 419.864 5.142 0 50 HKAA COc1ccc(CC(=O)N[C@H](c2ccccc2)c2ccc3c4c(cccc24)CC3)cc1 2866273 DGAYAQDBMOKQMM-MUUNZHRXSA-N 407.513 5.395 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br 2884084 FOSPVVJXFCKRKL-UHFFFAOYSA-N 422.282 5.253 0 50 HKAA CC(C)(C)NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2983941 STKVLTYTCYOZEA-MRXNPFEDSA-N 412.599 5.680 0 50 HKAA c1ccc(-c2cc(-n3c(-c4ccccc4)nc4ccccc43)n(-c3ccccc3)n2)cc1 3832727 OYUZBPRCDLXLDP-UHFFFAOYSA-N 412.496 6.545 0 50 HKAA COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc(C)c1-c1ccccc1 6525961 UYBXHBYLAKDJQS-UHFFFAOYSA-N 409.507 5.550 0 50 HKAA Cc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3cnn(C)c3C)C2)cc1 13960599 KUKJZBDXPOIPEO-QHCPKHFHSA-N 413.550 5.516 0 50 HKAA Cc1nn(C)cc1CN(C)Cc1nc(-c2cccc(Oc3ccccc3)c2)oc1C 19111270 ULZUOLHOUCHPHC-UHFFFAOYSA-N 402.498 5.116 0 50 HKAA Cc1ccsc1CN(Cc1cccc(Oc2ncccn2)c1)Cc1ccccn1 55226878 BZLXYZQICZRBSP-UHFFFAOYSA-N 402.523 5.236 0 50 HKAA COc1ccccc1/C=C1\CCCc2c(-c3ccccc3)cc(-c3ccccc3)[n+](C)c21 100288261 XBKAIZMQSRVQCU-LKUDQCMESA-N 418.560 6.731 0 50 HKAA CCCCN1C(C)=CC(C(Cl)(Cl)Cl)=N[B-]1(c1ccccc1)c1ccccc1 334157383 WNFNHPCFJHNLGG-UHFFFAOYSA-N 420.600 5.074 0 50 HKAA O=C(O)C1CCC2(CC1)CCN(C(=O)OCC1c3ccccc3-c3ccccc31)CC2 1775955550 CWNAPLVLKCJYPL-UHFFFAOYSA-N 419.521 5.293 0 50 HKAA O=C(N[C@@H]1Sc2ccccc2N=C1c1ccc(F)cc1)c1cccc2ccccc12 2050024862 DSLMZEUGIVTZFM-RUZDIDTESA-N 412.489 5.962 0 50 HKAA O=C(N[C@@H]1CC[C@H](c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866523 OCRTZUWKUGQEIJ-PZBISTMVSA-N 403.353 5.875 0 50 HKAA COc1ccccc1C=Cc1ccc(-c2ccc(/C=C/c3ccccc3OC)cc2)cc1 2357001747 HZAWHDJKNZWAAR-TZMBZAHPSA-N 418.536 7.712 0 50 HKAA COc1ccc([C@H]2[C@H](Oc3ccccc3)C(=O)N2c2ccc(C)c(Cl)c2)cc1OC 717819 OWARUCZVWUVZCG-GOTSBHOMSA-N 423.896 5.201 0 50 HKAA Cc1cccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C 902094 LAVASBBXWXFNIV-UHFFFAOYSA-N 407.417 5.103 0 50 HKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2cc(Br)cs2)[C@H]3CCC1 1192591 VHTHNWUOMUUQQZ-FQEVSTJZSA-N 415.400 6.057 0 50 HKAA Cc1c(OCC(=O)c2ccc(Cl)cc2)ccc2c(-c3ccccc3)cc(=O)oc12 1893480 ULLBIFWTKJSDHM-UHFFFAOYSA-N 404.849 5.684 0 50 HKAA O=c1/c(=C/c2cccc(Cl)c2)sc2nc(-c3ccccc3)c(-c3ccccc3)n12 2965579 RZIHJMPESXMKQY-HKWRFOASSA-N 414.917 5.291 0 50 HKAA C[C@@H]1CN(C(=O)c2cccc3ccccc23)[C@H](C)CN1C(=O)c1cccc2ccccc12 4902750 SCFOJVZFZQEGGP-WOJBJXKFSA-N 422.528 5.368 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)cc1C 20605273 KAJCFXQZXNTENQ-UHFFFAOYSA-N 412.367 5.921 0 50 HKAA Brc1ccc2c(c1)-c1cc3c(cc1=N2)-c1cc(Br)ccc1N=3 169725886 MCBADHLJNYYFMZ-UHFFFAOYSA-N 412.084 5.075 0 50 HKAA Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@H]4C[C@@H]4c4cccs4)cc3)n2)s1 1857798708 ZXORRTZOGYLNOB-HOTGVXAUSA-N 407.520 5.577 0 50 HKAA O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2Cl)nc2ccccc12 671618 YZXDFCURYBYRLA-UHFFFAOYSA-N 402.837 5.536 0 50 HKAA CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O 1181339 PXGPVDAGTCANEQ-YVLHZVERSA-N 421.877 5.123 0 50 HKAA Cc1oc2cc(Br)c(O)c(Br)c2c1C(=O)c1ccccc1 1193761 VZVYGYHPEJFHFM-UHFFFAOYSA-N 410.061 5.203 0 50 HKAA Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl 1530968 ACGUYXCXAPNIKK-UHFFFAOYSA-N 406.907 6.609 0 50 HKAA aggregator,biogenic,fda CC(=O)[C@H]1C=CN(C(C)=O)C=C1C(C)(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 2155702 XEYPGIJQQNAGKY-LJQANCHMSA-N 423.516 5.420 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2882877 BFEFWDHBKSCZDH-UHFFFAOYSA-N 413.713 6.031 0 50 HKAA O=C(Nc1ccccc1)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3121421 MKKQXZVIUMLRRD-ZDUSSCGKSA-N 410.153 5.950 0 50 HKAA O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(Cl)cc2)N1Cc1ccccc1 5064933 WNEMYEQYWFZCCN-NRFANRHFSA-N 401.849 5.192 0 50 HKAA CC[C@H](C)CN1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2C)C1 12161095 JADHVJMOVYSPGN-SIKLNZKXSA-N 400.570 5.740 0 50 HKAA Cc1cccc(CCCn2ccc(-c3sc(NCc4ccsc4)nc3C)n2)n1 12245091 HUUUVCKCLASKID-UHFFFAOYSA-N 409.584 5.325 0 50 HKAA COc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c(C)c1C 12305931 HPPXSKGWPPXFFH-UHFFFAOYSA-N 421.629 5.364 0 50 HKAA CCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 17044297 OJEULSZPDVRSKC-UHFFFAOYSA-N 409.298 5.555 0 50 HKAA Cc1cc(-c2cc(O)c3c(c2)CN(Cc2cccs2)CCO3)nc2cc(F)ccc12 55108518 UTKFPDWGQYZPLA-UHFFFAOYSA-N 420.509 5.511 0 50 HKAA CCCC[C@H](CC)CC1(C[C@@H](CC)CCCC)c2ccsc2-c2sccc21 115854381 NUCIQEWGTLOQTR-PMACEKPBSA-N 402.713 9.289 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 257356800 KKCUYJKFHVZXJO-TTZRJKFKSA-N 414.674 6.526 0 50 HKAA O=C(c1ccccc1Br)N1N=C(c2ccccc2F)C[C@H]1c1ccccc1 328600348 XHCOITNZFUPECR-NRFANRHFSA-N 423.285 5.580 0 50 HKAA CC(C)(C)[C@H]1CC[C@@H](C(=O)O)N(C(=O)OCC2c3ccccc3-c3ccccc32)C1 1772717562 MMQPFUTUWZQBLA-AOMKIAJQSA-N 407.510 5.147 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1cccs1 1857798453 HOBPVWAGLWZJQY-DLBZAZTESA-N 405.450 5.607 0 50 HKAA Cc1cc(CN=c2[nH]cnc3ncccc23)ccc1Oc1ccc(Cl)cc1Cl 1875309680 IJBDHMPMNDTTBI-UHFFFAOYSA-N 411.292 5.466 0 50 HKAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1cccc(F)c1)OCCO3 1875341015 CHMIXETVFZMUMP-OAHLLOKOSA-N 412.530 5.182 0 50 HKAA C[C@]12C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 629971 AWDPARDQOMRTRR-RVKJJEMLSA-N 415.492 5.627 0 50 HKAA C[C@@H]1CCc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)nc(N)c23)C1 985918 JKBGRJCVWLDDJK-SNVBAGLBSA-N 403.960 5.027 0 50 HKAA COc1ccc(C(=O)N[C@H](Nc2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 2066228 IXQJAEBEGFUYRA-IBGZPJMESA-N 423.727 5.387 0 50 HKAA COc1ccccc1COc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12 2350617 IYOGKUZOKAURFL-UHFFFAOYSA-N 400.474 5.588 0 50 HKAA biogenic O=C(NCCc1ccc(Cl)cc1)c1ccc(COc2cc(Cl)ccc2Cl)o1 2763067 BPTADFZAROHRNZ-UHFFFAOYSA-N 424.711 5.791 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1Br 2826113 SZQMHSPDQMQXBO-UHFFFAOYSA-N 403.103 5.554 0 50 HKAA Cc1ccc([C@@H]2C(=O)C[C@@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1Cl 2846312 PBGQTXSHIJVDRF-XUZZJYLKSA-N 413.904 5.977 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1 2904568 GTVGJGPMMYCUQH-CQSZACIVSA-N 424.953 6.031 0 50 HKAA Cc1nn2c(NCc3cccnc3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 5516038 TVNZNVFNCSFYTD-UHFFFAOYSA-N 405.933 5.663 0 50 HKAA Cc1ccc(-n2c(S)nnc2CCCOc2ccc(Cl)cc2C)cc1Cl 6401122 HSXCCXNQBSHEKY-UHFFFAOYSA-N 408.354 5.491 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(C/C=C/c2ccccc2)CC1 12308370 YTLASFUVSPSVAI-VMPITWQZSA-N 413.521 5.238 0 50 HKAA CCn1nc(C)c(CN[C@@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)c1C 12582939 UWFAXOXHUMEJSO-HSZRJFAPSA-N 405.590 5.170 0 50 HKAA Cc1[nH]c2ccccc2c1C(=O)[C@H](c1ccccc1)N1CCN(c2ccccc2)CC1 35855228 ZHAUTMCDLJOGNX-SANMLTNESA-N 409.533 5.223 0 50 HKAA Cc1cccc(-c2ncc(CN[C@H](C)c3cnn(-c4ccc(F)cc4F)c3C)cn2)c1 55341690 SEIHGKCUJYFWCK-MRXNPFEDSA-N 419.479 5.075 0 50 HKAA O=C(c1cccs1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1cnc2ccccc2n1 225510496 JTPSALFPTAELKU-HXUWFJFHSA-N 418.909 5.336 0 50 HKAA 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)CCCO)[C@@H]2[C@@H]1O 299831333 DQBAHTQWQZRMFH-GRVUFFLBSA-N 406.651 5.022 0 50 HKAA CCOC(=O)c1ccc(NCN2C(=O)S/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1 334163639 ZLWWKCFHXCOCLE-MOSHPQCFSA-N 424.522 5.093 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C)CCC(=O)O)CC[C@H]32)C1 1772491898 JBALICPRCDQXRA-WIWVOMTESA-N 416.602 5.998 0 50 HKAA Cc1noc(C)c1[C@@H](C)c1nc(-c2cccc(N(C)C)n2)nn1C1CCC(C)(C)CC1 1875347648 AVPNAWFETSRYTM-OAHLLOKOSA-N 422.577 5.304 0 50 HKAA CCOC(=O)c1sc(Nc2ccc(Br)cc2)nc1-c1ccccc1 725479 PQZZCRVRJKBOSC-UHFFFAOYSA-N 403.301 5.493 0 50 HKAA O=C(COc1ccccc1Br)Oc1ccc(OCc2ccccc2)cc1 959381 VRKOAEVNDDNLFN-UHFFFAOYSA-N 413.267 5.013 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)cc1 1100538 PVLALUUAYLGGJR-UHFFFAOYSA-N 400.912 5.939 0 50 HKAA c1ccc2nc(-c3ccc(-c4ccc(-c5ccc6ccccc6n5)cc4)cc3)ccc2c1 2173545 YOWFQMUBXIIJFA-UHFFFAOYSA-N 408.504 7.784 0 50 HKAA CCCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1 2869680 VQZNZLSUSQABOU-UHFFFAOYSA-N 422.912 6.024 0 50 HKAA COc1cc(OC)c(NC(=O)OC2CCCCCCCCCCCC2)cc1Cl 4799972 QRDCTBBJPXPZNB-UHFFFAOYSA-N 411.970 6.969 0 50 HKAA Cc1ccc(NC(=O)C(C(=O)Nc2ccc(C)cc2)C23CC4CC(CC(C4)C2)C3)cc1 4953001 WYFRPSZUXZPTJZ-UHFFFAOYSA-N 416.565 5.713 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccc(CC)cc2)sc2c1CCCCCC2 6283937 UUBGUHZXIVLRCJ-UHFFFAOYSA-N 416.612 5.955 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccc(Cl)cc1 8440348 ZGIOKMFCRBHHIV-UHFFFAOYSA-N 420.921 5.073 0 50 HKAA Cc1ccc(C2(c3noc(CN(C)[C@@H](C)c4nc(C)sc4C)n3)CCCC2)cc1 11816620 WDXCPTYYLHEYLO-INIZCTEOSA-N 410.587 5.504 0 50 HKAA COc1cccc(-n2c(CN(C)C/C=C/c3ccccc3)nnc2SCC(C)C)c1 12247380 QJYXYJRBFCHDRO-FMIVXFBMSA-N 422.598 5.169 0 50 HKAA COCC1CCN(Cc2cn(-c3ccccc3F)nc2-c2cc(C)sc2C)CC1 13593387 AVXGHKWEEAVFKR-UHFFFAOYSA-N 413.562 5.215 0 50 HKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 13616420 WSAWLEBKZKKKRI-NFBKMPQASA-N 423.299 5.746 0 50 HKAA S=C(NNc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1 22016848 RFKBPYKOKYSLIQ-UHFFFAOYSA-N 409.558 5.470 0 50 HKAA biogenic COc1ccc([C@@H]2[C@@H]3C(c4ccccc4)=NC4(CCCCCCCCCCC4)N32)cc1 25504120 FNBKCOOEYMPQGK-QERCTFSXSA-N 416.609 6.924 0 50 HKAA COc1c2c(c(OC)c3c(-c4ccccc4)ccc(-c4ccccc4)c13)[C@H]1C=C[C@H]2CC1 101050005 ODOGARMFEMCUBA-VXKWHMMOSA-N 418.536 7.722 0 50 HKAA COc1cccc2c1O[C@@H](c1ccc(C(F)(F)F)cc1)N1N=C(c3ccccc3)C[C@@H]21 229705576 VPMLCAPXNLPIKP-REWPJTCUSA-N 424.422 5.956 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1C 245377372 KELPOJPJNQMGFZ-IHBRBHLJSA-N 407.513 5.546 0 50 HKAA N=c1n(CCN2CCCCC2)c2ccccc2n1Cc1ccc(-c2ccccc2)cc1 253470645 UKLHUJUCGLPMRU-UHFFFAOYSA-N 410.565 5.123 0 50 HKAA COc1ccc(-c2nc(-c3cc(OC)cc(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1 827869 ANKJNRBZIBHBNL-UHFFFAOYSA-N 416.477 5.445 0 50 HKAA Cc1cccc(C)c1NC(=O)[C@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1 854809 HDGDHSJHQAEVMI-HSZRJFAPSA-N 414.505 5.006 0 50 HKAA S=C(c1ccc(OCc2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 939657 XOHJJDVNLFDXCG-UHFFFAOYSA-N 422.981 5.417 0 50 HKAA Cc1ccc(C)c(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1 2578195 KFMYYAXDXKUMNY-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CCCCSc1nnc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)n1C 2848027 GBOCEBVMXQYBOP-UHFFFAOYSA-N 400.935 5.280 0 50 HKAA COc1ccc(-c2nn(-c3ccc(F)cc3)c3c2cnc2cc4c(cc23)OCO4)cc1 8607087 FDFSUYQRFYMYFP-UHFFFAOYSA-N 413.408 5.117 0 50 HKAA O=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2cc3ccccc3oc2=O)cc1 9934659 WYGRKUWLEJIQIQ-UHFFFAOYSA-N 416.433 5.461 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2cccnc2)CC1 12203871 IBLOTLDTOFEIOF-UHFFFAOYSA-N 405.929 5.253 0 50 HKAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 12583051 PWXTYYBIYYUDRY-UHFFFAOYSA-N 408.885 5.091 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc([N+](=O)[O-])cc1)C2=O 13382080 LGWMHNQKTCVZTP-IGBFYBLQSA-N 421.537 5.481 0 50 HKAA Fc1ccc(-c2ccc(OCCCN3CCN(Cc4ccccc4)CC3)cc2)c(F)c1 25560900 IKXMXINSIHVUOC-UHFFFAOYSA-N 422.519 5.219 0 50 HKAA FC(F)(F)c1cccc(C2=CCN(CCc3ccc(-c4ccccc4)cc3)CC2)c1 35826853 CNEWKIDCGDXBDE-UHFFFAOYSA-N 407.479 6.704 0 50 HKAA investigational O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(Cl)cc1Cl 100115063 PJOXULQBGFAZOV-CQSZACIVSA-N 409.319 5.027 0 50 HKAA CCOc1cc(C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl 216831951 HNRGWJSEJPKUBW-UHFFFAOYSA-N 420.086 5.432 0 50 HKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1 245226484 ZGCLRGHZIOQNLH-MRIDXKINSA-N 413.517 5.334 0 50 HKAA CC(=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 255276038 WITVYVWRRGIEDG-DVLMBPTHSA-N 412.702 8.067 0 50 HKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccccc3)C2=C1O 409415527 NUEZGTLWAVZDOE-HSZRJFAPSA-N 413.521 5.537 0 50 HKAA Cc1cc(C)c(NC(=O)c2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2)c(C)c1 670581 HPCRLCHPHIDMRD-UHFFFAOYSA-N 400.522 6.042 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1cccc(Br)c1 1069779 RMAKNHCZHUBWCE-UHFFFAOYSA-N 413.237 5.320 0 50 HKAA CC(=O)Nc1cccc(C(=O)O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)c1 1120943 VYNJHNLLWJWOJP-JOCHJYFZSA-N 407.853 5.079 0 50 HKAA CCc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CC[C@@H](CC)C3)cs1 2105148 HYIBYJGQXUTAAB-CYBMUJFWSA-N 405.585 5.704 0 50 HKAA Cc1ccccc1C(=O)Oc1ccc(/C=C2/N=C(c3ccccc3Cl)OC2=O)cc1 2819492 DKHOLLWRNAGYPK-KGENOOAVSA-N 417.848 5.212 0 50 HKAA O=C(/C=C/c1ccccc1)N/C(=C/c1ccccc1)C(=O)Nc1ccc2ccccc2c1 2999618 VYSBUUBTGXVKBU-CBSTUNDVSA-N 418.496 5.649 0 50 HKAA CC(=O)N1N=C(c2ccc(Cl)cc2Cl)O[C@]1(C)C12CC3CC(CC(C3)C1)C2 4751926 KTVIOYIGYKZHJD-CMLPIDDHSA-N 407.341 5.466 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4cnn(C(C)C)c4)CC3)cc2)c1 11662262 FNXJVQBMDKXLSB-UHFFFAOYSA-N 416.569 5.290 0 50 HKAA C[C@H](CN1CCC(C(=O)Nc2ccc(Oc3cccnc3)cc2)CC1)c1ccccc1 12387772 XYYHSQUZIJPWIQ-HXUWFJFHSA-N 415.537 5.328 0 50 HKAA Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(Cc1ccsc1)C2 12451200 CWZZLDMGWMPAII-JOCHJYFZSA-N 421.562 5.286 0 50 HKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1ccc(Cl)cc1Cl 13330971 BJUFLWGBWTVLIL-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(Cc3ccccc3)CC2)c1 14966219 YEIQVDDAQYZDAC-UHFFFAOYSA-N 400.522 5.213 0 50 HKAA CCCc1cc(O)nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)n1 18324728 PKQLBUZGKUZXHL-UHFFFAOYSA-N 423.925 5.448 0 50 HKAA COc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)cc1C 20450492 NMQBXRQUFCEYQM-IBGZPJMESA-N 417.509 5.488 0 50 HKAA Cc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H](c4ccccc4)[C@H]23)cc1 71782661 RCLLKIQSWAWCCP-WPVVHWIUSA-N 400.610 7.224 0 50 HKAA C[C@@H]1[C@@H](c2cccc3ccccc23)c2cc3c(cc2O[C@]1(C)N1CCCC1)OCO3 252428034 ONLWOWZCJPRUQU-PLZPTFKGSA-N 401.506 5.541 0 50 HKAA CC(C)c1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccccc4)on3)cc2)cc1 2050025093 SKYMOTZTBNMPST-UHFFFAOYSA-N 412.489 6.187 0 50 HKAA C[C@@H](NCCCCc1ccc(Cl)s1)C(=O)Nc1ccc(Cl)cc1Cl 2325860360 DZHJVMFXQDDBLS-LLVKDONJSA-N 405.778 5.648 0 50 HKAA COc1ccccc1OCC(=O)n1c(SCc2ccc(C)cc2)nc2ccccc21 1177353 ZOWIEJRQTUEJRX-UHFFFAOYSA-N 418.518 5.365 0 50 HKAA Cc1nc2sc(C(=O)c3ccc(F)cc3)c(N)c2c(C)c1C(=O)Nc1ccccc1 1196859 YPJVSRSECRWBRS-UHFFFAOYSA-N 419.481 5.118 0 50 HKAA Cc1ccc(Cl)cc1N[P@@](C)(=O)O[C@H](c1ccc(Cl)cc1)C(F)(F)F 1231936 ZUBADKOBJXNABZ-BZQUYTCOSA-N 412.175 6.857 0 50 HKAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1460350 RMASZIYHMOTGIH-JOCHJYFZSA-N 422.484 5.438 0 50 HKAA NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCCCCCCCC2 2104885 GDPXCUUXBGPCPV-UHFFFAOYSA-N 416.562 5.387 0 50 HKAA COc1ccc(-c2noc(COc3ccc(C(C)(C)C)cc3Br)n2)cc1 2848400 PRPBANXTYMOUQG-UHFFFAOYSA-N 417.303 5.384 0 50 HKAA Cc1ccc(CN2C(=O)c3oc4ccc(F)cc4c(=O)c3[C@H]2c2ccc(F)cc2)cc1 2861752 PTRKZDXLZLRHQC-JOCHJYFZSA-N 417.411 5.125 0 50 HKAA c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)[s+]2)cc1 5490735 JFZOKAPJZRVBSL-UHFFFAOYSA-N 401.554 8.697 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(OCCOc2ccccc2Cl)cc1 7017955 GKLDQDGFOHKDLU-PGMHBOJBSA-N 419.864 5.142 0 50 HKAA CC(C)(C)c1cc(-n2c(-c3ccco3)nc3cc(Cl)ccc32)cc(C(C)(C)C)c1O 12381554 XJPPCNNYUKNDRF-UHFFFAOYSA-N 422.956 7.240 0 50 HKAA CCN(CC)c1ccc2cc(-c3nnc(Nc4cc(F)ccc4C)s3)c(=O)oc2c1 19808946 KIJPPZHJVMUHOW-UHFFFAOYSA-N 424.501 5.349 0 50 HKAA Fc1cccc([C@@H]2CC(c3ccsc3)=NN2C(=S)NCCc2ccccc2)c1 170615388 NNXCJIZIDCKUJT-NRFANRHFSA-N 409.555 5.156 0 50 HKAA CC1=C[C@@H](C)[C@@H](C2OCC3(CO2)COC([C@H]2[C@@H](C)C=C(C)C[C@H]2C)OC3)[C@H](C)C1 245377238 JLEHIYGUDHRGOJ-YZLCKDJGSA-N 404.591 5.195 0 50 HKAA biogenic C[C@H]1OCCN(C(=O)Nc2c(Oc3ccc(Cl)cc3)ccc3ncccc23)[C@@H]1C 1875295983 DJIFRLQGABFKRY-HUUCEWRRSA-N 411.889 5.322 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)oc2c1 669806 XKUKLJAPFVZQKR-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA Cc1c(CSc2nnc(-c3ccco3)n2-c2ccccc2)cccc1-c1ccccc1 2359713 QRHHHYUQUBDYIJ-UHFFFAOYSA-N 423.541 6.795 0 50 HKAA Cc1ccc(C2=N/C(=C/c3cc(C)ccc3OCCOc3ccccc3)C(=O)O2)cc1 2822063 RWHYDNPLZJUJND-HAVVHWLPSA-N 413.473 5.106 0 50 HKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 2970077 UISWZFUZHXXGRX-UHFFFAOYSA-N 413.329 6.451 0 50 HKAA COc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)cc(Cl)c4o3)c2)c1 2979329 NDOCBYGJTWEILT-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA O=C1c2ccccc2[C@](O)(Cc2ccccc2)N1C(c1ccccc1)c1ccccc1 2983451 DQXFZRGMELNHQV-MUUNZHRXSA-N 405.497 5.320 0 50 HKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 4911128 KLQZWZYYQNJFHS-MRXNPFEDSA-N 413.945 6.159 0 50 HKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1OC 12196930 NBTOHDIKUBOILQ-VGSWGCGISA-N 410.857 5.193 0 50 HKAA CC(=O)c1cc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)cs1 12581174 IDGOOUGISHPWPX-UHFFFAOYSA-N 404.963 5.235 0 50 HKAA O=C(c1ccccn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12588511 IIOZMMMVWFQPPV-QFIPXVFZSA-N 405.860 5.143 0 50 HKAA O=C(c1cc(COc2ccc(F)cc2Cl)on1)N1CC[C@H](C2CCCCC2)C1 20327164 OWAJNMYIXNWXEZ-HNNXBMFYSA-N 406.885 5.089 0 50 HKAA Fc1ccccc1-n1ncc2c1CCC[C@H]2NCc1cnc(-c2ccccc2)s1 20449623 JOLXZLRFZARRDP-HXUWFJFHSA-N 404.514 5.302 0 50 HKAA 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 30725719 ISBSSBGEYIBVTO-TYKWNDPBSA-N 418.662 5.474 0 50 HKAA endogenous,in-man CC1(C)C[C@](C)(c2ccccc2)c2cc(NC(=N)N)ccc2N1C(=O)c1ccccc1 1848442559 APSUVAICZHTEMB-AREMUKBSSA-N 412.537 5.127 0 50 HKAA O=C(Nc1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1cccs1 1857798657 URGFFFHVDBKACT-IRXDYDNUSA-N 420.465 5.628 0 50 HKAA COc1cccc2ccc(-c3nc([C@H](C)OC)nn3-c3c(C)cc(C)cc3C)nc12 1875348997 JRPYXNYKMUTXCT-KRWDZBQOSA-N 402.498 5.124 0 50 HKAA Cc1ccc(Oc2ccc(-c3nnc(NC(=O)c4cccs4)s3)cc2)cc1C 2050024851 DCNBAKSQQQLFLC-UHFFFAOYSA-N 407.520 5.928 0 50 HKAA O=C(CCc1c(-c2ccccc2)[nH]c2ccccc12)Nc1nnc2ccc(Cl)cn12 2325861907 CJHDXOLDLDRVBC-UHFFFAOYSA-N 415.884 5.102 0 50 HKAA O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 656427 YZRVOBODOUKZBP-RTBURBONSA-N 406.507 5.307 0 50 HKAA O=C(CCCC(=O)Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 675102 SNSQALDUZJKBAA-UHFFFAOYSA-N 420.123 6.048 0 50 HKAA Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1 755045 GLPUVZVISKBNDO-RUZDIDTESA-N 405.563 5.679 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Br)c1 2059426 SNWMGTQMHSELBH-KKSFZXQISA-N 421.338 6.041 0 50 HKAA COC(=O)c1cc(C)sc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 2756467 GRXMHJIHDUEFKB-UHFFFAOYSA-N 400.308 5.617 0 50 HKAA CCCC(=O)Nc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl 2862737 VJORWTAASKYNOS-UHFFFAOYSA-N 409.313 5.530 0 50 HKAA CC(=O)Nc1ccc(-c2nc(-c3ccccc3)c(-c3cccc4ccccc34)[nH]2)cc1 2894668 LRGHGCSDYGFVNW-UHFFFAOYSA-N 403.485 6.522 0 50 HKAA O=C1c2ccccc2C(=O)N1CSc1nc(-c2ccccc2)cc(-c2ccccc2)n1 2955891 AKJDRFUJARTCRC-UHFFFAOYSA-N 423.497 5.156 0 50 HKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 2978610 FJGSDWGCQKNLMD-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA Cc1cc(=O)oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)c(Cl)cc12 2994458 MPVGMVPOEBNHMV-UHFFFAOYSA-N 404.849 5.684 0 50 HKAA COC(=O)Nc1nc2cc(Cl)c(Oc3ccc(Cl)c4ccccc34)cc2[nH]1 4149488 BGELXDLIBQUKNO-UHFFFAOYSA-N 402.237 5.994 0 50 HKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 4794584 JELCWSQFWFNQGP-RVSXGSNBSA-N 408.542 5.037 0 50 HKAA COc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c(Cl)cc1O 4978572 HKZYZUVWLQZMKS-UHFFFAOYSA-N 402.881 6.197 0 50 HKAA Cc1ccc(-c2nc(NC(=O)Nc3ccccc3Br)sc2C)cc1C 13746482 SMIVYQXJGFOIQC-UHFFFAOYSA-N 416.344 6.142 0 50 HKAA Cc1ccc(CN2CCC(CN(C)Cc3nc(-c4ccc(F)cc4)cs3)CC2)o1 15072940 FJSZAYCSARXQBI-UHFFFAOYSA-N 413.562 5.195 0 50 HKAA FC(F)(F)c1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccccn2)c1 20537242 MXAGKVFVONFPOT-HSZRJFAPSA-N 407.439 5.729 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 43758411 SJZZRXMQSAXCFD-ZKFQKYBRSA-N 418.662 5.763 0 50 HKAA O=C(NC[C@@H](c1ccccc1)C(F)(F)F)c1ccccc1SCc1cscn1 170600840 FVCGZLYROJFYMX-KRWDZBQOSA-N 422.497 5.511 0 50 HKAA Fc1cccc(C[n+]2cc(Br)cc(-c3nc4cc(Cl)ccc4o3)c2)c1 226308115 XWNVQWRBZZVQMU-UHFFFAOYSA-N 418.673 5.386 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4C[C@H](O)[C@@]23C)O[C@]12CC[C@@H](C)CO2 257350724 ZOOSXBKBOJXIDR-SWTIQLRZSA-N 416.646 5.794 0 50 HKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)c1cccs1 263639959 PVBCSPFNBFXIID-UHFFFAOYSA-N 421.831 5.987 0 50 HKAA CC(=O)N1CCC(N[C@H](C)C23C[C@H]4C[C@@H](CC(c5ccc(Cl)cc5)(C4)C2)C3)CC1 825533955 MEKRHULCOKGYIL-XJNYQNQMSA-N 415.021 5.167 0 50 HKAA CCOc1cc(/C=C/C(N)=O)cc(Cl)c1OCc1ccc(Cl)cc1Cl 1848442394 BRDNQCZDBNNBOR-ZZXKWVIFSA-N 400.689 5.123 0 50 HKAA CCC(C)(C)C1CCC2(CC1)C[C@@H]2C(=O)NS(=O)(=O)c1c(C)sc(C)c1C 1875386956 GTHZAKDNXRANCR-BQIYRTECSA-N 411.633 5.111 0 50 HKAA O=C(c1cccs1)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccco1 644987 VYBPPDJEKMQYHZ-OAHLLOKOSA-N 401.285 5.095 0 50 HKAA O=C(Nc1ccn(Cc2ccccc2)n1)c1cccc(COc2ccc(Cl)cc2)c1 651549 XYNRGODCWYLYDB-UHFFFAOYSA-N 417.896 5.416 0 50 HKAA O=C(/C=C/c1ccco1)Nc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 1139820 SLBJLVSQIXAJST-ZHACJKMWSA-N 400.356 5.203 0 50 HKAA Cc1nc(NCCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 1156574 MEMDBMHUCAUIGH-UHFFFAOYSA-N 404.539 5.054 0 50 HKAA Cc1cc(I)cc(C)c1NC(=O)c1ccc(Cl)cc1Cl 1164063 BLBXZLSHSRKUDD-UHFFFAOYSA-N 420.077 5.467 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Cl 1205560 GZYCPPAYBRIJKA-UHFFFAOYSA-N 419.264 5.490 0 50 HKAA aggregator CCOc1cc(C=O)cc(Br)c1OCc1ccc(Cl)cc1Cl 1206242 JRYOPWKPBWOAKL-UHFFFAOYSA-N 404.087 5.546 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1Cl 1217391 BSUCHQLAZPWTEQ-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1-c1ccc(F)cc1 2552887 SZKGCCYITWPOJY-UHFFFAOYSA-N 404.514 5.132 0 50 HKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cn2cc(Cl)cn2)o1 2763038 LDVDAYGMAOUGMI-UHFFFAOYSA-N 404.175 5.102 0 50 HKAA CCc1ccc([C@@H]2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccccc2)cc1 2859289 XUWDRMQTCWQRCK-RUZDIDTESA-N 423.512 5.718 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)COc1cccc(C)c1C 2982579 GSLOHQVJPAHESW-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2993046 LREZOPSSHZEQNX-UHFFFAOYSA-N 416.864 5.787 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)[C@@H](C)c1ccccc1 4027876 AKAMYEOOALBFQV-FTBPSBKWSA-N 407.598 6.365 0 50 HKAA biogenic COc1ccc(/C=C/C2=NN(c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1 4321496 KOEQWEGRGOGTRD-DIPILFDCSA-N 402.469 5.864 0 50 HKAA CCCC(=O)Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12 4599878 RPQFHSOTKCWCCP-UHFFFAOYSA-N 405.548 6.248 0 50 HKAA COc1cccc(/C=C/c2cccc(/C=C/c3cccc(OC)c3OC)n2)c1OC 4773132 XKCHNLJQGXLJOW-YXLFCKQPSA-N 403.478 5.457 0 50 HKAA COc1cccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)c1 5014143 OOBRMVIMQUIOJV-WUKNDPDISA-N 404.469 5.718 0 50 HKAA CSc1ccc(-c2nc(CN3CCC[C@@H]3c3nc4cc(F)ccc4[nH]3)c(C)o2)cc1 12444628 GMYKFRKPFAPJMS-OAQYLSRUSA-N 422.529 5.724 0 50 HKAA CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(Br)cc21 60011180 NNYSRQDAPSNOKV-UHFFFAOYSA-N 413.443 8.656 0 50 HKAA in-vitro c1ccc(C(c2ccccc2)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 95398221 FLOADUFBZDDTPV-UHFFFAOYSA-N 418.584 6.183 0 50 HKAA in-vitro CCOC(=O)/C(C)=C\[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C 144700813 QOCQMJHAWNNWAV-APQDCOLYSA-N 409.526 5.299 0 50 HKAA Cc1nc(C)c(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)cc2)o1 253432784 OAYRWDKUVQSJSD-UHFFFAOYSA-N 410.930 5.409 0 50 HKAA Cc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@H]3c2ccccc2)cc1 254560227 RCLLKIQSWAWCCP-KXNYULQOSA-N 400.610 7.224 0 50 HKAA Cc1ccc(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c34)C2=O)cc1C 842145 KFJRZFLBFYFMFW-UHFFFAOYSA-N 405.453 5.488 0 50 HKAA O=C(c1cc2cc(Cl)cc(Cl)c2oc1=O)N1CCC(Cc2ccccc2)CC1 1077399 QFNGIENNFVCCOK-UHFFFAOYSA-N 416.304 5.195 0 50 HKAA CCOC(=O)c1c(CSc2cccc3cccnc23)nc2c3ccccc3ccn12 1117101 JELWPOZRNQPVTQ-UHFFFAOYSA-N 413.502 5.505 0 50 HKAA COc1ccc(-c2nc3n(n2)C(=O)C[C@@H](c2ccc(Cl)c(Cl)c2)S3)cc1 1123336 OFMWMMDTVXRKLC-HNNXBMFYSA-N 406.294 5.138 0 50 HKAA O=C(COc1ccc(Br)cc1)Nc1cccc(-c2nc3ccccc3o2)c1 1204194 UIKNFSTVUQOSHU-UHFFFAOYSA-N 423.266 5.275 0 50 HKAA O=C(Oc1ccc(OC(=O)c2ccccc2Cl)c(Cl)c1)c1ccccc1Cl 1846339 QZBYPWHTCLBTPU-UHFFFAOYSA-N 421.663 6.085 0 50 HKAA Cc1c(OCc2cc3c(cc2Cl)OCO3)ccc2c(-c3ccccc3)cc(=O)oc12 1902821 KAEWTHCUNPDQBV-UHFFFAOYSA-N 420.848 5.730 0 50 HKAA Cc1sc2ncn3nc(-c4cccc(COc5ccc(Cl)cc5)c4)nc3c2c1C 2808476 GYSLEWZQXIHOFU-UHFFFAOYSA-N 420.925 5.855 0 50 HKAA Cc1ccc(CNC(=O)c2cc(Sc3ccc(F)cc3F)nc3ccccc23)cc1 2965171 VERUAWXYNXKLGH-UHFFFAOYSA-N 420.484 5.903 0 50 HKAA O=C1N/C(=C/c2ccc(Sc3ccc(Cl)cc3)s2)C(=O)N1c1ccccc1 4472201 VKAHCRZAVKTTEK-SFQUDFHCSA-N 412.923 5.650 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@H]1CCCCN1Cc1cccc(F)c1 12318863 OYQPEFQPKQHVBB-HSZRJFAPSA-N 405.473 5.006 0 50 HKAA Cc1c(C(=O)N2CCC(Oc3cccc(C(F)(F)F)c3)CC2)oc2c(F)cccc12 12583342 KKMCRNXWMQGWTN-UHFFFAOYSA-N 421.390 5.583 0 50 HKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C[C@H]1CC=CCC1)CC2 15001310 PVNDHIRRUCEZMJ-LADGPHEKSA-N 406.614 5.073 0 50 HKAA Fc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1 23337394 NXEZLRVOZPTHCO-VWLOTQADSA-N 423.495 5.035 0 50 HKAA O=C(O)c1cc(-c2ccc(Cl)cc2Cl)nn1-c1ccc(Br)cc1 25781837 MILCNIRRRIKDPP-UHFFFAOYSA-N 412.070 5.307 0 50 HKAA FC(F)(F)c1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100716268 LEIIWPITSNGMAF-MRXNPFEDSA-N 421.220 5.115 0 50 HKAA Brc1ccc(-n2c3ccccc3c3cc(Br)ccc32)cc1 114582697 ZUNLPNWEQKBULG-UHFFFAOYSA-N 401.101 6.309 0 50 HKAA CC(C)n1ncnc1CNc1nc(-c2ccsc2)nc2sc3c(c12)CCCC3 225533941 GZVCAKGCZUKGFC-UHFFFAOYSA-N 410.572 5.083 0 50 HKAA CN(Cc1cc(-c2ccccn2)no1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 823633702 RJDIDCGHXRZSRV-UHFFFAOYSA-N 410.783 5.073 0 50 HKAA CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1nc(Cl)cs1 2325776699 MXHRGOCCTFNHOJ-UHFFFAOYSA-N 415.349 5.939 0 50 HKAA Cc1c(C(=O)NCc2cc3ccccc3[nH]2)c(-c2ccccc2)nn1-c1ccccc1 651068 USOXQYAVEZCXNM-UHFFFAOYSA-N 406.489 5.259 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCCC2 722330 VJWQKXRDAJMJJH-UHFFFAOYSA-N 420.534 5.069 0 50 HKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)Nc1ccc(C(N)=O)cc1 999742 WEHXRCCHOMLAMH-UHFFFAOYSA-N 415.880 5.215 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc(C)cc(C)n4)cc3)sc2c1 1134818 TVVNUNXQLVZCTE-UHFFFAOYSA-N 420.563 5.409 0 50 HKAA Fc1ccc(N2CCN(C(=S)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 1143060 NFAVSHZQUXPTST-UHFFFAOYSA-N 407.514 5.137 0 50 HKAA CCCCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2 2079827 HMSIJAXPVPQLLF-UFBKIKKCSA-N 404.539 5.665 0 50 HKAA O=c1c2c([nH]c(=S)n1CCc1ccccc1)-c1ccccc1CC21CCCCC1 2372245 CVIQOYGZVDLPSB-UHFFFAOYSA-N 402.563 5.574 0 50 HKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccc(CC(C)C)cc1 2738263 FDVQCEMKYHQHSX-QZTJIDSGSA-N 400.544 5.147 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)cc1 2867513 MWJSPLARDCGVLH-UHFFFAOYSA-N 418.294 5.620 0 50 HKAA CCOc1ccccc1-c1cc(C(=O)Nc2ccc(F)cc2C)c2ccccc2n1 2867781 OJDPNXMETWXZFN-UHFFFAOYSA-N 400.453 6.000 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1Cl 2882315 XYJUGZYFRVZXSW-MRVPVSSYSA-N 412.622 6.072 0 50 HKAA Cn1c(/C=C(/OC(=O)c2ccc(Cl)cc2)c2ccc(Cl)cc2)nc2ccccc21 3876754 UQLHLBHRCPGDGQ-KGENOOAVSA-N 423.299 6.235 0 50 HKAA CCCC[C@H](C(=O)Nc1ccccc1C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 4725017 BRBKJORNMRBQHN-GOSISDBHSA-N 419.308 5.095 0 50 HKAA CCc1ccc(OCC(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1 8590919 UYGLKHQCWXTHRJ-UHFFFAOYSA-N 400.478 5.692 0 50 HKAA Cn1c(SCc2c(F)cccc2Cl)nnc1-c1ccc(OC2CCCC2)cc1 17091265 JXKJEYJJKFNOLL-UHFFFAOYSA-N 417.937 5.888 0 50 HKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 18209914 BSTAFHLHVCQSSP-TXEJJXNPSA-N 424.904 5.149 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C4CCN(C(C)C)CC4)CC3)cc2)c1 20542081 PIVBYAXBHSYJLL-UHFFFAOYSA-N 419.613 5.185 0 50 HKAA CC(C)(C)c1ccc(CN(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccn2)cc1 1857799355 YCVRCTKNRCCKSU-UHFFFAOYSA-N 413.348 6.533 0 50 HKAA C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)c1ccc(Oc2ccccc2)cc1 1875343751 SZBMASIXGGCDRI-KRWDZBQOSA-N 406.913 6.432 0 50 HKAA COc1ccc(-c2cc(-c3nccn3C[C@H](C)OC)cc(Cl)c2OC)cc1F 2356155972 PXIVOHGKPQXMQT-ZDUSSCGKSA-N 404.869 5.062 0 50 HKAA O=c1oc2ccccc2c2[nH]c(-c3cc(-c4ccccc4)nn3-c3ccccc3)nc12 755667 MPPCVUVXQYHIKV-UHFFFAOYSA-N 404.429 5.189 0 50 HKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2c(Cl)cc(Cl)cc2Cl)cc1 2145525 NKDLWMDNGOCNFP-UHFFFAOYSA-N 415.773 6.071 0 50 HKAA CCCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 3071580 KSOJUQNCAYNHTH-UHFFFAOYSA-N 416.546 6.242 0 50 HKAA COc1ccc2cc(C(=O)Nc3ccccc3C(=O)Nc3cccc(C)c3)ccc2c1 4761244 GRLMNIUBBJZSFM-UHFFFAOYSA-N 410.473 5.661 0 50 HKAA O=C1C[C@@H](c2cccc3ccccc23)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21 4834164 SHSLPWPKKAGPIO-GUEZKQMUSA-N 415.562 5.776 0 50 HKAA O=C(c1cccc(F)c1)N1CC[C@H]2[C@H](CCCN2Cc2ccccc2-c2ccco2)C1 12325449 DMTDAPGHLBNFRM-QPPBQGQZSA-N 418.512 5.212 0 50 HKAA COc1ccc2[nH]c3c(c2c1)CCN(C(=O)NC1CCCCC1)[C@@H]3c1ccccc1 13961579 QAFIBULKQKIMQE-XMMPIXPASA-N 403.526 5.166 0 50 HKAA O=c1[nH]c(CN2CCCC3(CCCCC3)C2)nc2c1C1(CCCC1)Cc1ccccc1-2 18143529 BIQCIZDAGMICNL-UHFFFAOYSA-N 417.597 5.351 0 50 HKAA COC(=O)c1ccc(-c2nc(CN(C)Cc3ccc(C(F)(F)F)cc3)c(C)o2)cc1 55370084 ILMXVHLSLNGYEV-UHFFFAOYSA-N 418.415 5.087 0 50 HKAA CCN(c1ccc(NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)cc1)C(C)C 242346936 ZKIJLBAVVLQUAD-UHFFFAOYSA-N 400.429 5.161 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC([N+](=O)[O-])=C4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257348744 IIZJIZFOGQTBIO-QCKHCQTFSA-N 415.662 8.022 0 50 HKAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OC)c(OC(C)C)c2)C2CCCC2)cc1 299777763 NRFMWNVXVJTUCO-FOWTUZBSSA-N 423.553 5.476 0 50 HKAA CC[C@H](C)C[C@@H](NC(=O)[C@@H](c1cccc(Br)c1)C1CCCCC1)C(=O)O 2325876570 ZSATVKZSHDQMPT-GDIGMMSISA-N 424.379 5.119 0 50 HKAA Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccncc2)cc1C 664251 QFUDAODLGQVAFN-UHFFFAOYSA-N 406.942 5.892 0 50 HKAA O=C(N[C@@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1cccs1 824921 MXVJPHDATDWCPW-GFCCVEGCSA-N 418.560 5.593 0 50 HKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@@H]1C(=O)OCC(Cl)=C(Cl)Cl 1085198 NAQDNMJCCHBQLE-STQMWFEESA-N 423.123 5.290 0 50 HKAA Cc1cccc(OCCn2c(NC(=O)c3ccccc3Cl)nc3ccccc32)c1 1408123 MSFLXLBDUBDIKT-UHFFFAOYSA-N 405.885 5.329 0 50 HKAA CCc1ccc(-c2csc(NC(=O)Nc3cccc(Cl)c3)c2C(=O)OC)cc1 2090132 FQCDCRBOZDJBMR-UHFFFAOYSA-N 414.914 6.062 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1 2214606 CXHXLVLBMPSLEJ-UHFFFAOYSA-N 409.298 5.555 0 50 HKAA CC(C)=C[C@@H](C(=O)c1ccc(Cl)cc1)[C@@H](CC(=O)c1ccc(Cl)cc1)C(C)C 2313896 RLHJIUCWJMYXLZ-FCHUYYIVSA-N 417.376 7.304 0 50 HKAA CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl 2686404 NOFKAGPTBQZIGO-GFCCVEGCSA-N 423.060 5.032 0 50 HKAA CC[C@@H](C)Oc1ccc(C(=O)NC(=S)Nc2ccc(Br)c(C)c2)cc1 2836215 OBSKHAYNTJPANX-CYBMUJFWSA-N 421.360 5.062 0 50 HKAA CCc1ccc(OCc2nnc(SCc3ccc(Cl)cc3Cl)n2CC)cc1 2859454 RQZMQYXETIHPCX-UHFFFAOYSA-N 422.381 6.039 0 50 HKAA Cc1cc(Br)c2c3c(nc(-c4ccccc4)nc13)-c1ccccc1C2=O 3001635 SDLBZXVOAUJJAJ-UHFFFAOYSA-N 401.263 5.579 0 50 HKAA COc1ccccc1[C@H]1CC(c2ccccc2)=NN1c1ccc(Br)cc1 4012748 FGPXTDUXBVIMKZ-OAQYLSRUSA-N 407.311 5.813 0 50 HKAA Cc1[nH]c2ccccc2c1-c1cc2c3c(C)n(C4CCCCC4)c(C)c3c(C)nn2c1 4744436 LIMBCFFRYDJOQC-UHFFFAOYSA-N 410.565 7.176 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 4772398 BXXPJUASBYVZMD-JCMHNJIXSA-N 409.420 5.023 0 50 HKAA CCCC[C@H]1C[C@H]1C(=O)Nc1cccc2c(NC(=O)[C@H]3C[C@H]3CCCC)cccc12 4953852 HILMVZXIHVVVGS-MTIDIVMFSA-N 406.570 6.369 0 50 HKAA COc1ccc(-c2cc(C(=O)NC3CCCC3)c3cc(Cl)ccc3n2)cc1OC 5048383 WAOSYGYTBBSEDX-UHFFFAOYSA-N 410.901 5.245 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cc(Br)ccc3Cl)n2)cc1 9632096 VYIRKALTGYOLRR-UHFFFAOYSA-N 423.719 5.487 0 50 HKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(CC[C@@H](C)c2ccc(C)o2)CC3)cc1 12128152 SBBOXOHIMJVJLL-DYESRHJHSA-N 412.599 5.544 0 50 HKAA O=C(c1cc(-c2ccccc2)no1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 12303823 SAFBQPLKABSSRM-RUZDIDTESA-N 420.472 5.006 0 50 HKAA CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1ccc2oc(Cc3ccccc3)nc2c1 12577801 MNMOLVLZMHHWDU-UHFFFAOYSA-N 413.452 5.311 0 50 HKAA Cc1cnc(CN2CC[C@@H](c3cccc(C(F)(F)F)c3)Sc3ccccc32)[nH]1 14992008 YHVBSCNJFFEMCT-SFHVURJKSA-N 403.473 5.981 0 50 HKAA O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 17087380 KOVJHBITWRXZFU-ROUUACIJSA-N 406.507 5.307 0 50 HKAA Cc1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)cs3)cc2)cc1 72284522 GTLFIPATVBZEAE-UHFFFAOYSA-N 403.550 8.120 0 50 HKAA COC[C@H](c1ccccn1)N(C)Cc1cc2cccc(C)c2nc1-c1cccs1 72420428 GYXRKDKDZBRQNC-OAQYLSRUSA-N 403.551 5.486 0 50 HKAA CC[C@]1(C)Oc2ccc(NC(=O)c3ccc(N(C)C(=O)OC(C)(C)C)s3)cc2O1 253419994 SZSXJBWENPPTHP-OAQYLSRUSA-N 418.515 5.269 0 50 HKAA Clc1ccc([C@@H]2Cn3nc(-c4nc(-c5cccc(Cl)c5)no4)cc3CO2)cc1 263615034 AFNGCXBITJZALH-SFHVURJKSA-N 413.264 5.178 0 50 HKAA Cc1ccc(C(=O)Oc2ccc(C(=O)CSc3nc4ccccc4o3)cc2)cc1 1123695 XPBUVOMVSSIZFP-UHFFFAOYSA-N 403.459 5.330 0 50 HKAA CCCCc1cc(=O)oc2c(C)c(OCc3cc(OC)c(OC)c(OC)c3)ccc12 2325358 NCXFIVOLXMYVFK-UHFFFAOYSA-N 412.482 5.049 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(CSc3ccc(Cl)cc3)s2)c1 2330120 JYEUEMZPMQXMBB-UHFFFAOYSA-N 406.920 5.136 0 50 HKAA Cc1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)cccc1-c1nc2ncccc2o1 4703998 HNQPFFSQRYFFNT-UHFFFAOYSA-N 401.510 5.743 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(OCC(C)C)cc1 4810434 BYZBNLHMYZYQRS-UHFFFAOYSA-N 416.477 5.791 0 50 HKAA CCCCCc1ccc(OCCCC[n+]2c(C)cc(C)cc2C)c(CCCCC)c1 5503135 LHWNIIIKTUMLGN-UHFFFAOYSA-N 410.666 7.224 0 50 HKAA COC(=O)c1c(NC(=O)[C@H](C)Oc2cc(C)ccc2Cl)sc2c1CC[C@@H](C)C2 6844608 PPVAUXFKSVXODK-OLZOCXBDSA-N 421.946 5.027 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)o1 11814572 NGCZHAXOVIDFIL-RUZDIDTESA-N 402.494 5.064 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2=CCCCC2)cc1 11843973 FSINVQHQOIQLOV-VWLOTQADSA-N 400.522 5.541 0 50 HKAA COc1cc(Br)c(CNCCc2ccc(Cl)cc2Cl)cc1OC 19720621 HOHYAJVOTPPCKH-UHFFFAOYSA-N 419.146 5.105 0 50 HKAA Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25582434 DXQIZTGDUMNTFG-UNMCSNQZSA-N 413.279 6.375 0 50 HKAA Ic1nn([C@@H]2CCCCO2)c2cc(-c3ccccc3)ccc12 75629430 NPXOBJVNNRTPEE-KRWDZBQOSA-N 404.251 5.007 0 50 HKAA O=S(=O)(Cc1ccccc1)Nc1cccc(N[C@H]2CCC[C@@H](c3cccnc3)C2)c1 426338756 HIKLXHFCBCJDTR-IRLDBZIGSA-N 421.566 5.162 0 50 HKAA O=S(=O)(Cc1ccccc1)Nc1cccc(N[C@@H]2CCC[C@H](c3cccnc3)C2)c1 426338757 HIKLXHFCBCJDTR-RBBKRZOGSA-N 421.566 5.162 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 989734 KKVHPWOHUYDXCE-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA O=C(COc1ccccc1Cl)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 997054 LVIANACFOAAQDV-UHFFFAOYSA-N 405.837 5.131 0 50 HKAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1 1125285 SXKOLEUREKXICR-SFHVURJKSA-N 408.542 5.016 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Oc3ccc(C(C)=O)cc3)c3ccccc3n2)cc1 1165196 XOASKJFXYVEWTH-UHFFFAOYSA-N 411.457 5.722 0 50 HKAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OCC)[C@H]1c1ccccc1 1233160 UJADVRXWVUZLCB-XZOQPEGZSA-N 419.521 5.147 0 50 HKAA CCOC(=O)c1c(NC(=O)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](CC)C2 2105104 XGSZQJZSMIBPFL-GFCCVEGCSA-N 423.937 5.413 0 50 HKAA O=C(Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2171730 JVRMCLWTOGJLJS-UHFFFAOYSA-N 419.695 6.522 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(C)cc1C 2767592 SPPSCKSTGGRSBD-UHFFFAOYSA-N 423.534 5.778 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 4309611 BYSBDOAGQKDXSS-JTHBVZDNSA-N 409.316 6.544 0 50 HKAA O=C(c1ccoc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12431303 GCZZTMRIWKMYLQ-NRFANRHFSA-N 410.395 5.568 0 50 HKAA CC(=O)c1cccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)c1 12711567 IUXKAFIEUZOVMP-JOCHJYFZSA-N 400.478 5.169 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccccc1C)CC2 19732626 RZKZAQFHMZHYEC-RUZDIDTESA-N 407.941 5.813 0 50 HKAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)ccc1F 20541044 BRGMMJPNLDYMCH-QHCPKHFHSA-N 407.514 5.228 0 50 HKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)c1 20605416 XBALAUIKKQPLES-UHFFFAOYSA-N 411.427 5.791 0 50 HKAA Cc1c(Cl)nc(-c2cccnc2)nc1/C=C/c1cccc(NC(=O)C(F)(F)F)c1 170618843 XUXKKVUELYGYOD-BQYQJAHWSA-N 418.806 5.172 0 50 HKAA 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@]12C 306121593 ISBSSBGEYIBVTO-GGSIGRBKSA-N 418.662 5.474 0 50 HKAA COc1ccc(NC(=O)[C@@H](OC(=O)C(c2ccccc2)c2ccccc2)C(C)C)cc1 328592430 GVZXNDFTTFKIPR-DEOSSOPVSA-N 417.505 5.034 0 50 HKAA CC(=O)N1c2ccccc2C(CSC(=S)N2C[C@@H](C)C[C@@H](C)C2)=CC1(C)C 1857526176 UWYIYTJOTIRQQV-IYBDPMFKSA-N 402.629 5.211 0 50 HKAA CC(=O)N1Cc2ccc(NC(=O)N(C)[C@@H](C)c3ccc(Cl)c(Cl)c3)cc2C1 1875263891 ORCLHJYGRZCEMP-LBPRGKRZSA-N 406.313 5.080 0 50 HKAA CC1(C)O[C@H]2C[C@H](NC(=O)c3c(F)cccc3Sc3ccc(Cl)cc3)C[C@H]2O1 1875307970 XXBXWVNMAJYKKP-FFGGFLGDSA-N 421.921 5.043 0 50 HKAA C[C@@H](c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1csc(-c2cccs2)n1 2325827789 QLJGXIAEZPXWHK-NSHDSACASA-N 417.499 5.566 0 50 HKAA CCOC(=O)c1c(C)nc2c(c1-c1ccc(Br)cc1)C(=O)CC(C)(C)C2 626227 XMNRMQFXJZFIRG-UHFFFAOYSA-N 416.315 5.151 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)sc2c1 759460 WOGLTIVPUZRKFJ-UHFFFAOYSA-N 405.350 5.479 0 50 HKAA COc1ccc(-c2csc(-c3cc4cc(Br)ccc4oc3=O)n2)cc1 846074 ANAHVYHWLAVLFD-UHFFFAOYSA-N 414.280 5.355 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2Cl)cc1 1069793 OULREAVGOFUQGE-UHFFFAOYSA-N 411.752 5.353 0 50 HKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(N2CCCCC2)cc1 1208537 UQJPEVPZPQNUFE-LFYBBSHMSA-N 415.331 5.100 0 50 HKAA Cc1ccc(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(=O)OC(C)C)s1 2108004 QINWXKDIWXNVQI-UHFFFAOYSA-N 417.527 6.050 0 50 HKAA CCOC(=O)c1c(NC(=S)N2CCCc3ccccc32)sc2c1CCCCC2 5948015 BTXBVIZWPWIXIA-UHFFFAOYSA-N 414.596 5.343 0 50 HKAA CCOc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 6393673 HVYKCRDAFRXDEP-UHFFFAOYSA-N 409.939 5.181 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C)c4ccccc4)c3n2)cc1 12844357 KMGBXZFQKYCQCW-OAHLLOKOSA-N 424.426 5.215 0 50 HKAA COc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 13381996 UMBVRXMFNZZUDG-SHQCIBLASA-N 406.485 6.091 0 50 HKAA Cc1n[nH]c(C)c1[C@@H](C)N(C)C(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 14960342 JLEYZHBPVZVBNX-OAHLLOKOSA-N 422.916 5.245 0 50 HKAA CCOc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)ccc1OC 22078044 OSNAEXFOGUNGFO-HSZRJFAPSA-N 404.554 5.640 0 50 HKAA C=C[C@](C)(C[C@@H](OC)[C@@]1(C)C2=C(CCC2=O)CC[C@@H]1C)C1(CC)SCCS1 43762236 LFUFKPBVQLLBQR-MQYXYMALSA-N 408.673 6.266 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccncc2)cc1 100708347 CCSMNTBDSZUBNP-UNMCSNQZSA-N 420.310 5.395 0 50 HKAA CC1=C[C@H]2C=C[C@H]1[C@@H]1[C@@H]2[C@H]2[C@H]1[C@@]1(C)C(=O)[C@@]2(C)C(c2ccccc2)=C1c1ccccc1 253592508 WHPKYFFPEMEUCT-SKIJTVBOSA-N 404.553 6.447 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349224 MORIJPBWWVLFCE-QVKHKUHGSA-N 400.691 7.779 0 50 HKAA O=C(c1csc(Cc2ccccc2)n1)N1CCCC[C@H]1CCc1cccc(O)c1 1506409460 HOOVXMWAWODOBT-FQEVSTJZSA-N 406.551 5.067 0 50 HKAA CCc1c(CCCC(=O)N(Cc2ccccc2)Cc2ccccc2)nn(C)c1CC 634459 VFZQQCYZNCYEFU-UHFFFAOYSA-N 403.570 5.097 0 50 HKAA COc1cccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2Cl)c1 1219030 LNTBGRZQUQRYJE-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA O=C(Nc1ccccc1N1CCOCC1)c1sc2cc(Cl)ccc2c1Cl 2407359 GVKBDERHKFTKMS-UHFFFAOYSA-N 407.322 5.297 0 50 HKAA O=c1c2c([nH]c(=S)n1Cc1ccccc1)-c1ccccc1C[C@H]2C1CCCCC1 2468795 BPCLCAHRNVYAKA-NRFANRHFSA-N 402.563 5.841 0 50 HKAA O=C(Nc1ccc(Br)cc1F)[C@@H](Sc1ccccc1)c1ccccc1 2729563 CXNMNFGUUWWRCG-IBGZPJMESA-N 416.315 6.060 0 50 HKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3Br)cc2)cc1 2866485 ITNAPFRPMFFTNV-UHFFFAOYSA-N 412.352 6.302 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1C 2987685 GNDMTGLUDQAKHG-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA CC(C)OC(=O)c1c(NC(=O)CSc2ccccc2)sc2c1CCCCC2 4646375 LJGPCOPIZGESCI-UHFFFAOYSA-N 403.569 5.313 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cc2ccncc2)cc1 4688529 SHHLECGREIHFEY-AWEZNQCLSA-N 401.293 5.385 0 50 HKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 6819380 CNMZVJQXHBAPGN-FQEVSTJZSA-N 421.581 6.270 0 50 HKAA O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 8381634 GLCCALVTVATQPC-UHFFFAOYSA-N 407.300 6.139 0 50 HKAA Cc1ccc(-n2c(/C=C/c3cccc(Br)c3)nc3ccccc3c2=O)cc1 8926147 ZLEJRXKQMDNXSF-SDNWHVSQSA-N 417.306 5.627 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)cc1 9420894 LQKFJYGYAVXAJM-FQEVSTJZSA-N 421.978 6.881 0 50 HKAA O=C(N/C(=C/c1ccc(Br)cc1)c1nc2ccccc2[nH]1)c1cccs1 13896131 SHOYNIQDFXZNKN-SFQUDFHCSA-N 424.323 5.315 0 50 HKAA Cc1nc(NCc2cc(F)c(F)c(F)c2)sc1-c1ccn(Cc2ccsc2)n1 14997829 AOKLXYRPAWSFLA-UHFFFAOYSA-N 420.485 5.454 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1 17145521 JYHSWEOWVIJWEK-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA O=C(Nc1ccc(N2CCN(Cc3ccccc3)CC2)cc1)c1ccc2ccccc2c1 55529298 AYGRTQRUBZXLQY-UHFFFAOYSA-N 421.544 5.414 0 50 HKAA O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 584904488 VTZXUBOONOOODW-JPMIEVGJSA-N 409.529 5.238 0 50 HKAA c1ccc(-c2nc(NC[C@@H]3C[C@H]3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1 1775976892 RBISWWCKDWTTCZ-VXKWHMMOSA-N 418.500 6.167 0 50 HKAA C[C@@H]1c2cc3c(cc2C2(CCCC2)CN1C(=S)Nc1ccccc1F)OCCO3 1875257076 XDLWIKMVDFYBDD-OAHLLOKOSA-N 412.530 5.182 0 50 HKAA Cc1nc2ccc(Br)cn2c1C(=O)Oc1c(Cl)ccc2ccccc12 2325871317 HQCUMTZKFGVZEV-UHFFFAOYSA-N 415.674 5.431 0 50 HKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1 948954 AERMFPLGAFWIFD-UHFFFAOYSA-N 404.393 5.560 0 50 HKAA Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)c2cccs2)c2ccccc21 1113032 REJAXGJOEZATOR-UHFFFAOYSA-N 408.910 5.534 0 50 HKAA Cc1ccc(CSc2nc3ccccc3n2C(=O)COc2ccccc2C)cc1 1162349 BJJOCZKMALKPBB-UHFFFAOYSA-N 402.519 5.665 0 50 HKAA CC(C)COP(=O)(OCC(C)C)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 1755547 NRKGBRUCSBZXCI-OAQYLSRUSA-N 409.894 6.989 0 50 HKAA Cc1ccc(C(=O)[C@H](OC(=O)c2cccc(Br)c2)c2ccccc2)cc1 1846709 DRFYVCVVKDLBBL-OAQYLSRUSA-N 409.279 5.539 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccc(F)cc1 2065924 RVUMFNRIEOJRAB-UHFFFAOYSA-N 401.553 6.549 0 50 HKAA CCc1ccc(-c2nc(NC(=S)NC(=O)c3ccccc3Cl)sc2C)cc1 2112518 QALBFCWVDVYPIY-UHFFFAOYSA-N 415.971 5.461 0 50 HKAA Fc1ccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1F 2306016 GCQLXXYAFMSOMY-UHFFFAOYSA-N 412.237 6.081 0 50 HKAA COC(=O)c1c(NC(=O)c2ccccc2Cl)sc(C)c1-c1ccc(OC)cc1 2762818 GMBSIMCPWRSESJ-UHFFFAOYSA-N 415.898 5.424 0 50 HKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C\c1ccccc1OCCc1ccccc1 3000075 ANKXWQDPBINBHH-PGMHBOJBSA-N 403.865 5.306 0 50 HKAA c1ccc(CSc2ccc(Oc3ccc(SCc4ccccc4)cc3)cc2)cc1 3130036 QNOMDRPWKPBOSV-UHFFFAOYSA-N 414.595 8.064 0 50 HKAA Cc1c(C)c2c(C)c(C)c1CSCc1cccc(c1)-c1cccc(c1)CSC2 4533376 VQBFFQUQDJETHV-UHFFFAOYSA-N 404.644 7.767 0 50 HKAA CCOc1ccc([C@@H](CC(=O)c2ccc(C(C)(C)C)cc2)Nc2ccc(F)cc2)cc1 4753568 XIRFAXGJUADZNE-RUZDIDTESA-N 419.540 6.948 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4F)CC3)ccc21 19369747 UUPXULFCKDLMNF-UHFFFAOYSA-N 401.529 5.271 0 50 HKAA aggregator N=c1n(CCOc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1 19952497 YLLWGSXWUZTVKE-UHFFFAOYSA-N 412.320 5.356 0 50 HKAA O=C1COc2ccc(C3=Nc4ccccc4S[C@@H](c4ccc(Cl)cc4)C3)cc2N1 43573891 CRJBLXWXJFLGPS-JOCHJYFZSA-N 420.921 6.029 0 50 HKAA O=C(Cn1c(COc2ccccc2)nc2ccccc21)Nc1cc(Cl)ccc1F 255946212 CTGPZGXHBLWXLP-UHFFFAOYSA-N 409.848 5.047 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257356556 IZBSXDTURZCMRK-MMHFNQNQSA-N 404.591 5.529 0 50 HKAA CCc1ccc(-n2c(N)c(C(=O)Nc3cccc(Cl)c3Cl)sc2=S)cc1 1775977994 ZEBYAGWJNJHUDN-UHFFFAOYSA-N 424.378 5.972 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@H]1C[C@H]1c1cccs1 1857799250 SSMDXRDQSJTXMU-SJORKVTESA-N 421.909 5.861 0 50 HKAA CCOc1cc(C(=O)N2c3ccc(F)cc3CC[C@@H]2C)cc(OCC)c1OCC 997113 DSPSKSXZYSSRIF-HNNXBMFYSA-N 401.478 5.003 0 50 HKAA O=C(NC1C2CC3CC(C2)CC1C3)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073417 TWCQELOXIJRJIH-UHFFFAOYSA-N 417.940 5.505 0 50 HKAA O=C(Nc1ccc(OC(F)(F)F)cc1)[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 1126232 LOFRWGAVEIQDEX-HNNXBMFYSA-N 419.186 5.024 0 50 HKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCC2)C1 1172444 GQGXIRLPXNKMQW-CQSZACIVSA-N 416.612 5.449 0 50 HKAA Clc1ccc2c(c1)N(CCCN1CCCC13CCCCC3)c1ccccc1S2 1843302 JGALTZABCXYMHO-UHFFFAOYSA-N 413.030 7.132 0 50 HKAA in-vitro CCCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccco1 2103029 ROQQURNFXPJSFH-UHFFFAOYSA-N 405.475 5.980 0 50 HKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)Nc3nc4c(C)cccc4s3)c2c1 2867565 ZQJPBYGSOZBRMO-UHFFFAOYSA-N 410.502 5.776 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Br 5030140 FHCSPCYVCOXIKF-UHFFFAOYSA-N 411.299 5.086 0 50 HKAA Clc1ccc2c(c1)C1=C([C@H](c3ccccc3)O2)[C@@H](c2ccccc2)N2NC=NC2=N1 5737993 FSAOZVHTZNUKHR-PKTZIBPZSA-N 412.880 5.144 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC[C@@H]1c1nc2cc(F)ccc2[nH]1 12433769 AJCLSKDZPRWODV-LJQANCHMSA-N 412.415 5.281 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)[C@H](C)c2ccon2)cc1F 12709894 ZQLKJILIQNQTRB-QGZVFWFLSA-N 420.488 5.176 0 50 HKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@H]1O[C@H]2c1cccc(Br)c1 15024246 BWNAZAWQUGLOEV-KLHJMIIUSA-N 403.316 5.612 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cc1 20603915 VPKYDWIJEAKXBR-UHFFFAOYSA-N 413.855 6.055 0 50 HKAA OC1=C2C(=Nc3ccccc3S[C@@H]2c2ccc(Br)cc2)c2ccccc21 100505761 OCRPJJVCTSPKOU-JOCHJYFZSA-N 420.331 6.700 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC([N+](=O)[O-])=C4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257348745 IIZJIZFOGQTBIO-YGNDXOBMSA-N 415.662 8.022 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1Cl 1208094 OJNINRPJIRALOY-UHFFFAOYSA-N 407.857 5.503 0 50 HKAA COc1ccc2nc(NC(=O)CSc3nc4cc(Cl)ccc4s3)sc2c1 1230705 ILFBXAVIOLYFCL-UHFFFAOYSA-N 421.956 5.299 0 50 HKAA C[C@H]1CCc2c(sc3nc(SCc4ccccc4)n(-c4ccccc4)c(=O)c23)C1 1750633 FGQLNAOKBRFZBV-INIZCTEOSA-N 418.587 5.864 0 50 HKAA CCC[C@H]1CCc2c(sc(NC(=O)/C=C/c3ccc(C(C)C)cc3)c2C(N)=O)C1 2082005 HGJTVXZMGSFFTN-VEMDQMBVSA-N 410.583 5.527 0 50 HKAA Cc1ccc(-c2cc(C(=O)NC3CCCC3)c3cc(Br)ccc3n2)cc1C 2103515 WMYNQPPWQBTVMH-UHFFFAOYSA-N 423.354 5.954 0 50 HKAA O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F 5035409 RQAZZIPPPOTVFG-UHFFFAOYSA-N 410.351 5.355 0 50 HKAA Cc1ccc(C2(c3noc(CN4CCCC[C@@H]4c4ccccn4)n3)CCCC2)cc1 11666545 MARPKYFDRPVYMS-JOCHJYFZSA-N 402.542 5.360 0 50 HKAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCC[C@H](Nc2ccccc2)C1 11667926 WKACHLGHDVUQSA-NRFANRHFSA-N 408.505 5.014 0 50 HKAA COc1cccc(CN2CC[C@H](N(C)CCC34CC5CC(CC(C5)C3)C4)CCC2=O)c1 11786966 SBNGRZYIQGNWOT-ICSVULDUSA-N 424.629 5.115 0 50 HKAA CSc1ccc(C(=O)NC[C@H]2Cc3cc(-c4ccccc4C(C)=O)ccc3O2)cc1 12190649 QDQUABRCGCVMHN-HXUWFJFHSA-N 417.530 5.012 0 50 HKAA COc1cccc(-c2ccc(NC(=O)[C@H]3CCCN(C(=O)CC4CCCC4)C3)cc2)c1 12705983 CXZPYNGBGSZKLA-QFIPXVFZSA-N 420.553 5.120 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 13616453 UYAHCELMIWOHES-GGAORHGYSA-N 409.316 6.544 0 50 HKAA Cc1cccnc1C(=O)N1CCOc2c(O)cc(-c3csc4ccccc34)cc2C1 67756988 NERQEWCNMAJRIO-UHFFFAOYSA-N 416.502 5.012 0 50 HKAA COc1ccc([C@@H]2N=C(c3ccc(Cl)cc3)[C@H]3[C@H](c4ccccc4)N23)cc1OC 230068314 NFGMDTLOCXECTL-FVVHVWBPSA-N 404.897 5.284 0 50 HKAA Cc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2S(=O)(=O)c2ccccc2)cc1 328597647 IKAPYQPTOQZQQI-QFIPXVFZSA-N 410.926 5.188 0 50 HKAA Cc1ccc(Oc2ccc(Cl)cc2CNC(=O)N2C[C@H](C)O[C@H](C)C2)cc1C 1776004960 UHXYDQVZACNANX-CALCHBBNSA-N 402.922 5.068 0 50 HKAA O=C(Nc1sc([C@@H]2C[C@@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1 1857798767 AHYIEDSJPJQDDM-NHCUHLMSSA-N 414.505 6.473 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1153949 NCYCSUVBLSAWKD-UHFFFAOYSA-N 410.832 5.613 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c(C)c1 1157713 LDAGTHSKLHGKEF-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ccccc3o2)cc1 1212139 AAMOCKVQGQSMSQ-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA COc1ccc(Cc2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)cc1 1452858 ZISLTUOYJGVZQZ-UHFFFAOYSA-N 413.521 5.077 0 50 HKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc(Br)cc1 1807841 SEGWKRNVMYYTRK-UHFFFAOYSA-N 419.369 5.308 0 50 HKAA Cc1ccc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)c(C)c1 1941533 MCGKVQRBJVZKJB-UHFFFAOYSA-N 413.473 5.403 0 50 HKAA Cc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(F)c(F)c(F)c(F)c2F)cc1 2295929 OAJJSJMMTHJBHU-HXUWFJFHSA-N 404.338 5.462 0 50 HKAA CC(C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@H](C(C)C)OC3 2315969 ZTKZJUUYDBIEHQ-QGZVFWFLSA-N 414.596 5.104 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 2979691 ZCQZPNFIWJZUKB-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4F)cc3)nc2c1 2983113 JIGHCINKVSFAIW-UHFFFAOYSA-N 419.481 5.323 0 50 HKAA CCNC(=O)c1c(NC(=O)c2cccc(Cl)c2)sc2c1CC[C@H](C(C)(C)C)C2 2985629 ZGCJQCYGSYLKTD-AWEZNQCLSA-N 418.990 5.555 0 50 HKAA O=C(c1ccc(F)cc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 4854259 BVTGOEGPJNBMPU-DYESRHJHSA-N 412.873 5.293 0 50 HKAA COc1ccc(C)cc1-n1c(/C=C/c2ccccc2Cl)nc2ccccc2c1=O 5050296 SDEPCKODKZYHAP-WYMLVPIESA-N 402.881 5.527 0 50 HKAA CCOC(=O)c1c(NC(=S)N2C[C@@H](C)C[C@H](C)C2)sc2c1CCCCCC2 6595174 ZXQYRXIYMLMLEP-GJZGRUSLSA-N 408.633 5.259 0 50 HKAA O=C(Nc1cccc(F)c1)[C@@H]1CC12CCN(Cc1ccc(-c3ccco3)cc1)CC2 12098997 DZZTUKYFNHSZHT-QFIPXVFZSA-N 404.485 5.327 0 50 HKAA CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 12411744 SJFIJCZSPIFPCZ-XMMPIXPASA-N 424.504 5.363 0 50 HKAA CC(C)c1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1 12751354 PHQHLMATISFLFJ-UHFFFAOYSA-N 406.570 5.089 0 50 HKAA Cc1noc(C)c1Cc1ccc(C(=O)Nc2ccccc2Sc2ccccc2)o1 13641044 HTIJRMRHFRQAFF-UHFFFAOYSA-N 404.491 5.879 0 50 HKAA CC[C@@H](Oc1ccccc1)C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 16447973 GUEMUPNXZHQVLV-YADHBBJMSA-N 424.338 5.512 0 50 HKAA O=C(O)[C@H]1CC=CC[C@@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 17082880 QVTFWVLBZLKRIL-ROUUACIJSA-N 404.491 5.083 0 50 HKAA COc1cccc(-c2nc(CN3CCC(Cc4ccccc4)CC3)c(C)o2)c1OC 19224860 CHWHPDXFXKYRGS-UHFFFAOYSA-N 406.526 5.122 0 50 HKAA CC(C)(C)c1ccc(C(=O)N[C@H](N2CCCCCC2)C(Cl)(Cl)Cl)cc1 19418307 VVCFQNPIHDNFSB-QGZVFWFLSA-N 405.797 5.286 0 50 HKAA Fc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccco4)=NN32)cc1 25573055 OPNMMOOPESGRMH-YLJYHZDGSA-N 413.246 5.424 0 50 HKAA Cc1cc(C(C)(C)C)cc(C)c1C[S@@](=O)Cc1nc(-c2ccsc2)oc1C 170619630 MYIKXESBZZRLHI-HHHXNRCGSA-N 401.597 6.075 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](Oc5ccccc5)[C@@]4(C)CC[C@H]32)C1 248168748 QGVHXFRFMBIZJE-BECYFUDQSA-N 422.653 7.581 0 50 HKAA 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 249699119 WQLVFSAGQJTQCK-QITUHIDSSA-N 414.630 5.714 0 50 HKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(Cl)cc1)[C@H]2O 1857801102 FDGCFEWJEHAVJT-IJIWUWSRSA-N 413.001 6.018 0 50 HKAA COCCC[C@@H](c1ccc(Cl)cc1)c1noc(-c2ccc3c(c2)CCC[C@@H]3N)n1 2325821820 CWYLOJQNGMJPQD-SFTDATJTSA-N 411.933 5.285 0 50 HKAA COc1ccc(-c2cc(NC(=O)N3CCc4ccccc4C3)c3ccccc3n2)cc1 1107381 FAOITCIAVWQSHQ-UHFFFAOYSA-N 409.489 5.501 0 50 HKAA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1 1200563 OOYQXHSGBPOREV-HSZRJFAPSA-N 422.981 5.522 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(C)c3)nnc2-c2cccnc2)cc1 1294860 ASEZSHNPSNPLHX-UHFFFAOYSA-N 402.523 5.329 0 50 HKAA COC(=O)c1c(NC(=O)/C=C/c2ccco2)sc(C)c1-c1ccc(Cl)cc1 2761016 UGMBYRPIHJWYHF-MDZDMXLPSA-N 401.871 5.408 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)Cc1ccccc1 2856384 XBZVLDJBIODTOF-UHFFFAOYSA-N 417.559 5.327 0 50 HKAA CCc1cc(Br)ccc1NC(=S)Nc1ccc2c(C)cc(=O)oc2c1 2858796 ZWFHVAAYGLTKND-UHFFFAOYSA-N 417.328 5.235 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C)n2)cc1 4807767 YLRJFTBSBQBVCK-UHFFFAOYSA-N 417.456 5.510 0 50 HKAA O=C(NCc1ccccc1)OCCCCCCCCOC(=O)NCc1ccccc1 5047953 FSAPWMYRZORXCS-UHFFFAOYSA-N 412.530 5.180 0 50 HKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)C2=CCCCC2)cc1 12055160 SEFPQPPWIULKSA-XMMPIXPASA-N 402.563 5.864 0 50 HKAA COc1ccc([C@@H]2CC(c3ccccc3)=C[C@@](O)(C(C)(C)C)[C@H]2C(=O)C(C)(C)C)cc1 12381225 BLCORHYSCGUWJY-JPYHZWLXSA-N 420.593 6.275 0 50 HKAA COc1ccccc1-c1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1 16392064 DLPSCFRAOCJXCS-UHFFFAOYSA-N 422.406 6.182 0 50 HKAA Fc1ccc(CSCc2nnc(S)n2-c2ccc(F)c(Cl)c2)c(Cl)c1 17091349 IGBGZCIRNRYVSY-UHFFFAOYSA-N 418.321 5.574 0 50 HKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 17265284 MDVGIBAAVGUSMD-IFMALSPDSA-N 413.279 6.375 0 50 HKAA CC(C)c1ccc(NC(=O)c2cnn(C)c2C(=O)Nc2ccc(C(C)C)cc2)cc1 20616924 UPSYNTHOWVREDX-UHFFFAOYSA-N 404.514 5.172 0 50 HKAA c1ccc(C(NCCc2c[nH]c3ccccc23)(c2ccccc2)c2ccccc2)cc1 22205216 MXECCMWWXQDAGI-UHFFFAOYSA-N 402.541 6.292 0 50 HKAA O=C(O)c1ccccc1Sc1ccc(OCc2ccc3cc(Cl)ccc3n2)cc1 45068674 TVUPJHIUMIMKEN-UHFFFAOYSA-N 421.905 6.317 0 50 HKAA CC(C)(NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C(=O)O)c1ccccc1 148240340 RFFHDMSVOGQLQI-HSZRJFAPSA-N 415.489 5.172 0 50 HKAA C[C@H](NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2)c1ccccc1 227542532 NHDBOUACFMYXBR-HXCGGVKQSA-N 422.572 6.474 0 50 HKAA CC(C)[C@@H](C)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@]12C 257355442 ARYTXMNEANMLMU-ILGOFJGBSA-N 402.707 7.715 0 50 HKAA CCc1cccc(CC)c1Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1 2325715094 JOQCWDNHZPJAML-UHFFFAOYSA-N 401.557 5.050 0 50 HKAA Cc1ccccc1CNc1ccccc1NC(=O)[C@@H]1COc2c(F)cc(F)cc2C1 2325842717 GOWBBHZZBRFYFB-SFHVURJKSA-N 408.448 5.075 0 50 HKAA CC[C@H](C(=O)Nc1ccccc1NC(=O)[C@@H](CC)c1ccccc1)c1ccccc1 683147 KADTYUNLWFGNCD-VXKWHMMOSA-N 400.522 5.951 0 50 HKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccco1 727449 MHHXGSUORAJRIR-UHFFFAOYSA-N 417.486 6.104 0 50 HKAA COc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1 799222 QRHHZFRCJDAUNA-UHFFFAOYSA-N 421.926 5.201 0 50 HKAA in-vitro Cn1c(Cc2cccc3ccccc23)nnc1SCC(=O)c1ccc(Cl)cc1 1143160 DMGQXRPJPXCENN-UHFFFAOYSA-N 407.926 5.188 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(I)cc1C 1185099 GQCICUSGWKLFKA-UHFFFAOYSA-N 417.246 5.014 0 50 HKAA COC(=O)c1sccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1199850 HCWWQYGFBGHXJC-UHFFFAOYSA-N 411.266 5.057 0 50 HKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1cccc(COc2ccc(Cl)cc2)c1 2103474 RJHHEFWZDNKJON-INIZCTEOSA-N 409.888 6.040 0 50 HKAA O=C1C[C@@H](c2cccs2)Cc2nc(NCCSc3ccc(Cl)cc3)ncc21 2218579 CJOMZVYWPJHKHR-ZDUSSCGKSA-N 415.971 5.308 0 50 HKAA CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1cccs1 2522886 LZMPGLVPMCTNMH-UHFFFAOYSA-N 406.964 5.028 0 50 HKAA CCc1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)s1 2760018 HWUUYQXEOOHSBX-UHFFFAOYSA-N 404.969 6.554 0 50 HKAA Cc1c(Br)ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c1C 2842854 HYDMOFWVECSURF-NSHDSACASA-N 417.130 5.779 0 50 HKAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1OC 8744319 LCAFJKXAZFKFRV-GOSISDBHSA-N 423.563 5.313 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c(C)c1CN[C@@H](C)c1cnn(-c2cccc(F)c2)c1C 11711904 AAWCTCZUFUOVFF-HNNXBMFYSA-N 421.495 5.112 0 50 HKAA CCOc1cc(/C=C2\SC(=N)NC2=O)ccc1OCc1ccc(Cl)c(Cl)c1 15800297 OLRYTTXXVAQCDH-MFOYZWKCSA-N 423.321 5.110 0 50 HKAA CC(=O)N1CCOc2c(cc(-c3cccs3)cc2O[C@H]2CCc3ccccc32)C1 23191380 XRWVHRMDZFCYTG-NRFANRHFSA-N 405.519 5.222 0 50 HKAA COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](C=C(Cl)Cl)C2(C)C)c(F)c1F 77302006 MWFQAAWRPDRKDG-KOLCDFICSA-N 415.210 5.024 0 50 HKAA in-vitro CC(C)C(=O)N1N=C(c2ccc(Cl)c(Cl)c2)C[C@@H]1c1ccc2nccnc2c1 170619409 KADJJZRALMFJRU-HXUWFJFHSA-N 413.308 5.270 0 50 HKAA Cc1ccc(C=C2[C@H]3C4=C([C@H]5CC[C@H]4C5)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1 257359321 ZOTSTQGCNJLBTR-SFYJKWEMSA-N 407.513 5.170 0 50 HKAA CSc1ccccc1NC(=O)N1CCC[C@@]2(CCCN(Cc3ccccc3)C2)C1 1506430770 YHRUECQARLSRFC-XMMPIXPASA-N 409.599 5.319 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4C[C@@H]4c4cccs4)c3)n2)s1 1857798591 POQSAUPSTVUHPO-JKSUJKDBSA-N 407.520 5.577 0 50 HKAA CCN(Cc1coc(-c2ccccc2C(F)(F)F)n1)[C@@H](C)[C@H](O)c1ccccc1 2325870149 LIOQTMDNCPQDDE-YWZLYKJASA-N 404.432 5.304 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1 841501 WADHNUQVOPUKEQ-UHFFFAOYSA-N 407.267 5.439 0 50 HKAA CC(C)CN1C(=S)SC(C)(C)[C@@H]1N(O)C(=O)Nc1ccc(Cl)c(Cl)c1 850735 ZSXOXIODKXEIMJ-ZDUSSCGKSA-N 422.403 5.311 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc(Br)o2)c1)c1cccc(Cl)c1 877466 JVGUEISVSNSROC-UHFFFAOYSA-N 419.662 5.200 0 50 HKAA Cc1cc(I)ccc1NC(=O)COc1ccc(C(C)C)c(C)c1 946941 INKYZPSZZKOEHZ-UHFFFAOYSA-N 423.294 5.049 0 50 HKAA CC(=O)c1c(C)n(Cc2ccco2)c2ccc(OC(=O)CSc3ccccc3)cc12 1111473 GPOAEJDDFJDVDR-UHFFFAOYSA-N 419.502 5.491 0 50 HKAA COc1cccc(OC)c1C(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1 1113015 HNCRTIRHTBYNBT-UHFFFAOYSA-N 402.450 5.381 0 50 HKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C(c1ccccc1)c1ccccc1 1157756 ZIDUNZCVIHEOMR-UHFFFAOYSA-N 405.457 5.660 0 50 HKAA Cc1c(NC(=S)NC(=O)c2ccccc2Cl)cccc1-c1nc2ccccc2o1 1169115 IXFCSLVCSTUZFY-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1ccc(C)c(-c2nc(NC(=S)NC(=O)c3ccc(Cl)cc3)sc2C)c1 2112502 UUUGBFBVHBXDIF-UHFFFAOYSA-N 415.971 5.516 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 2308490 RRKHHSIIMOGRDP-UHFFFAOYSA-N 414.505 6.118 0 50 HKAA CC(C)=C[C@H](C(=O)c1ccc(Cl)cc1)[C@H](CC(=O)c1ccc(Cl)cc1)C(C)C 2313897 RLHJIUCWJMYXLZ-YADHBBJMSA-N 417.376 7.304 0 50 HKAA O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1sc2ccccc2c1Cl 2754206 RSKDGWITWQNAHO-UHFFFAOYSA-N 402.306 5.705 0 50 HKAA CCc1c(C(=O)Nc2sc(C)c(-c3ccc(F)cc3)c2C(N)=O)csc1C 2755122 PMSFXZOEWJBDDV-UHFFFAOYSA-N 402.516 5.146 0 50 HKAA CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccccc3)o2)cc(C(C)(C)C)c1 2890916 YFOHGHDMAOCNOJ-UHFFFAOYSA-N 423.582 6.062 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 2979185 SESGUHQNOWIWIE-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA O=C(Nc1ccc(OCc2ccccc2)cc1)N1c2ccccc2Sc2ccccc21 2992002 VAZOMQAGBUYRSL-UHFFFAOYSA-N 424.525 7.100 0 50 HKAA CC(C)(C)[C@]1(O)C=C(c2ccccc2)C[C@@H](c2ccco2)[C@H]1C(=O)c1ccccc1 3096167 ZSIGNJWJTLQIQM-DPPGTGKWSA-N 400.518 6.127 0 50 HKAA CC(=O)C1=NN(c2ccccc2)[C@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 4413484 VDVFKPCYPBKGAH-DEOSSOPVSA-N 412.518 5.197 0 50 HKAA Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3C(F)(F)F)o2)c(Cl)c1 4542883 QHSIMSKUXAIFRU-UHFFFAOYSA-N 407.819 6.499 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(C)C)cc1 4809373 ZROYOGDCXUTSFM-UHFFFAOYSA-N 408.523 5.172 0 50 HKAA O=c1/c(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc3ccccc3n12 5297446 AWXPVPGWNAZVDW-VCHYOVAHSA-N 413.285 5.024 0 50 HKAA O=C(CC[C@H]1CCCN(Cc2ccc(C(F)(F)F)cc2)C1)NCc1ccccc1F 19299859 RYSXRPFPLQCTMX-QGZVFWFLSA-N 422.466 5.153 0 50 HKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 20602957 DKCAYGYIBPEAMN-UHFFFAOYSA-N 413.830 6.695 0 50 HKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25782326 DXBMRRBTBWMDPJ-KNQAVFIVSA-N 413.279 6.375 0 50 HKAA Cc1cc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc(C)c1O 55090224 ZOYARJMEJSWOLV-XMMPIXPASA-N 421.629 5.451 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 257349401 NWQBDOPDVUJEGJ-XYYWMOGZSA-N 404.679 6.439 0 50 HKAA C[C@H](C(=O)O)N(Cc1cccc(F)c1)C(=O)OCC1c2ccccc2-c2ccccc21 309577648 OWOCAGIMMXNNNP-MRXNPFEDSA-N 419.452 5.050 0 50 HKAA CN(C)Cc1ccc([C@H]2CCCCN2C(=O)c2cc3cccc(Cl)c3n2C)cc1 952973764 BCKJSFIYEBENGO-OAQYLSRUSA-N 409.961 5.261 0 50 HKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2ccc(C(C)=O)cc2)cc1 1875390951 GOPJXWMEZSFQKI-UHFFFAOYSA-N 414.914 5.446 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1 869159 GOLMJSAAQDYQPW-IQGLISFBSA-N 414.505 5.228 0 50 HKAA COc1cccc(OC)c1C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 1067534 ZHPCCPYCFSGPJY-UHFFFAOYSA-N 416.477 5.888 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc(OCc2ccccc2)cs1 1154083 XYFCQTNCMHZRIL-UHFFFAOYSA-N 409.294 5.046 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc(Cl)cc1Cl 1156760 UGZXIPCGWKPSPO-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccco4)c3)oc2cc1C 1190666 GTBQONMRLJXKQY-UHFFFAOYSA-N 405.479 5.140 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(Br)cc4)ccc3O)nc2c1 1209593 MKGWSAYAYLUQDF-UHFFFAOYSA-N 423.266 5.524 0 50 HKAA CCOP(=O)(OCC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(C)cc1 2495518 QCOOWRKYSXWUEM-GOSISDBHSA-N 401.365 6.391 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1C1CC1)c1ccc(Cl)cc1Cl 2802641 NSODPXYSVZGYDD-UHFFFAOYSA-N 405.306 5.013 0 50 HKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)c1ccc2c(c1)OCCO2 2805557 IMKSGWGWSLYBRQ-UHFFFAOYSA-N 414.486 5.043 0 50 HKAA Brc1ccc(-c2cc(-c3ccccc3)nc(N3CCCCCC3)n2)cc1 2927979 BYQRKHOEYMGVJC-UHFFFAOYSA-N 408.343 5.954 0 50 HKAA O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1-c1cccc(O)c1 4426447 ZCPGRFXCOVUPQG-PKNBQFBNSA-N 409.272 5.569 0 50 HKAA Cc1cc(C)c(C2=NN(c3ccccc3F)[C@@H](c3ccc(C(C)(C)C)cc3)C2)c(=O)[nH]1 4625722 SDLYPLRXMNEZSC-HSZRJFAPSA-N 417.528 5.784 0 50 HKAA Cc1[nH]nc(-c2ccc(OCc3ccc(Cl)cc3)c(C)c2O)c1Oc1ccccc1 5359528 JVJWIPZPXWIEIL-UHFFFAOYSA-N 420.896 6.424 0 50 HKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 6182058 UZMDSMZHXIQDKE-AHKZPQOWSA-N 406.485 6.091 0 50 HKAA CCC[C@H](C)n1nc(O)c2c1NC(=O)CS[C@H]2c1ccc(Cl)cc1Cl 6265380 ZMQIKALRCJXHEP-VFZGTOFNSA-N 400.331 5.031 0 50 HKAA Cc1ccc(Cn2cc(CCC(=O)NC[C@H](C)c3ccccc3)c3ccccc32)cc1 6858122 PUNYSOSRLRQRDP-QFIPXVFZSA-N 410.561 5.851 0 50 HKAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 9559785 CTOHUUMRNCKTAA-KRWDZBQOSA-N 423.896 5.125 0 50 HKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@H]1CCCN(Cc2ccccn2)C1 11667943 FRFNRJJNYRAPGE-NRFANRHFSA-N 410.521 5.081 0 50 HKAA COc1cccc(OC)c1C(=O)N(Cc1ccc(OCc2ccsc2)cc1)C1CC1 12207397 XXVXNRRDUXYANQ-UHFFFAOYSA-N 423.534 5.149 0 50 HKAA Fc1ccc(CSCc2nnc(S)n2Cc2ccc(Cl)cc2)c(Cl)c1 17089779 MPYHDCSVWYUUIF-UHFFFAOYSA-N 414.358 5.494 0 50 HKAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2cc3ccccc3o2)CC1 20601756 OANDXDLXOLQTSP-UHFFFAOYSA-N 400.478 5.544 0 50 HKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc(Cl)c(Cl)c3)cc(C(F)F)c12 20603510 SEGBFMMHKGTAQO-UHFFFAOYSA-N 422.237 6.779 0 50 HKAA CCOP(=O)(CN(C)[C@H](c1ccccc1)P(=O)(OCC)OCC)OCC 22205032 LIEMNJZEIAQZNB-KRWDZBQOSA-N 407.384 5.107 0 50 HKAA CC(C)[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 25577588 ZAIFMZZEMNREOG-FYYLOGMGSA-N 411.332 6.672 0 50 HKAA COc1cccc([C@H]2CC(c3cccc(C)c3)=NN2C(=O)c2ccccc2Cl)c1 252498489 RDDPVKFUJGYLGC-HSZRJFAPSA-N 404.897 5.649 0 50 HKAA O=C(Nc1sc([C@@H]2C[C@@H]2c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1 1857799063 MIUSGUVTMWSEOB-NHCUHLMSSA-N 414.505 6.473 0 50 HKAA CCOc1cc(CCO)ccc1OCc1cccc2c(Br)cccc12 1875358372 TVDPXBGXYNRGGG-UHFFFAOYSA-N 401.300 5.115 0 50 HKAA CC(C)CCC(=O)C[C@H]1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1 608013 HIUPRQPBWVEQJJ-IBGZPJMESA-N 407.901 5.380 0 50 HKAA investigational CSc1ncc(Cl)c(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)n1 1069370 DKYVXMRNTVOOJF-UHFFFAOYSA-N 423.881 5.081 0 50 HKAA Cc1ccc2nc(-c3cc(NC(=O)COc4ccccc4C)ccc3Cl)oc2c1 1176613 XEJGPOBQBYCIDM-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA COc1cc(OC)c(NC(=O)OCCSc2ccc(Cl)cc2)cc1Cl 1753804 IEYUDXBVOMCKQW-UHFFFAOYSA-N 402.299 5.351 0 50 HKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccccc1)c1ccc(Cl)cc1Cl 1762060 OFXBJBACTMZJBK-IBGZPJMESA-N 416.285 7.147 0 50 HKAA O=C(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)c1ccc(Cl)cc1 1789893 LNSCKGUPWNJQDW-UHFFFAOYSA-N 411.240 5.986 0 50 HKAA aggregator CCOC(=O)c1c(NC(=O)Nc2cccc3ccccc23)sc2c1CCCCCC2 2103028 NFSXSLXHCRGHSB-UHFFFAOYSA-N 422.550 6.381 0 50 HKAA O=C(COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)c1ccc(-c2ccccc2)cc1 2811901 IVVAQIYVGXGYLQ-UHFFFAOYSA-N 424.374 5.741 0 50 HKAA COc1cc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2cc1Cl 5064263 IBBBSCBSHHHLBT-UHFFFAOYSA-N 409.319 6.079 0 50 HKAA CCCCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 6266834 OSDJISAMPWIARD-UHFFFAOYSA-N 408.523 5.082 0 50 HKAA Cc1cccc(C)c1NC(=O)N1CCC[C@H](C(=O)c2ccc(C(F)(F)F)cc2)C1 12760498 OTMFTFJQOVMXJG-KRWDZBQOSA-N 404.432 5.449 0 50 HKAA CC[C@H](C)Oc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Cl 13939772 LSACCEDUWBPNAS-FHNWIRHTSA-N 419.308 5.264 0 50 HKAA CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 17014307 RCXPTZJNVLDKKV-RSRLPKQESA-N 400.691 8.043 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1[C@H](C)CCC[C@H]1C 17090845 OAGZTFATAVSZEH-HZPDHXFCSA-N 416.612 5.475 0 50 HKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(C(=O)Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1 18247610 BYHYUGXAKARZAV-URZJWIJPSA-N 419.521 5.129 0 50 HKAA COc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 100531092 RERWUIIUJAUTCA-AREMUKBSSA-N 405.453 6.137 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)[C@H]2O)cc1 247984327 YMJKZILDEATXRU-HVDXKDEOSA-N 404.550 5.614 0 50 HKAA Cc1ccc([C@@H]2Cn3nc(-c4nc(-c5ccc(C(C)(C)C)cc5)no4)cc3CO2)cc1 263616877 KZULMBDVXZFNSB-QFIPXVFZSA-N 414.509 5.478 0 50 HKAA CC(=O)c1cccc(NC(=O)N2CCC[C@]2(C)Cc2ccccc2C(F)(F)F)c1 1875305398 CELKIVSPMIVBGZ-OAQYLSRUSA-N 404.432 5.537 0 50 HKAA CC(C)(C)c1cccc(OCCSc2nc(N)c3c4c(sc3n2)CCCC4)c1 2325843221 ZFNDPSJBDBOHJW-UHFFFAOYSA-N 413.612 5.621 0 50 HKAA O=c1c2c(-c3ccc(Br)cc3)csc2ncn1CCc1ccccc1 952358 CAMJHPDOMCPSSS-UHFFFAOYSA-N 411.324 5.130 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c(OC)c1 996957 UAYRZAFOYOUPCZ-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA CC(C)N(C(=O)Cn1c(-c2ccccc2Cl)nc2ccccc21)c1ccccc1 1111675 BGTOOVQQEQDBIR-UHFFFAOYSA-N 403.913 5.798 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1C 1206875 QEIOBYQLXUCWCB-UHFFFAOYSA-N 416.477 5.452 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc(C)c1Cl 1208260 SZMATYVHXFUBAT-UHFFFAOYSA-N 407.857 5.178 0 50 HKAA COc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1213747 KAGJNMREYIKVMA-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl 2149404 GKCQPDOUHMAHFX-UHFFFAOYSA-N 419.906 7.218 0 50 HKAA COc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCCO)cc1 2349358 ZILOUPJAOHLEMJ-UHFFFAOYSA-N 423.516 5.528 0 50 HKAA Cc1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccncc2)cc1 2390735 JOZIHXODFZHPMX-UHFFFAOYSA-N 408.530 6.083 0 50 HKAA O=C(Nc1nc2ccccc2s1)c1ccn(COc2ccc(Cl)cc2Cl)n1 2793673 WVNMKERGQRGIIS-UHFFFAOYSA-N 419.293 5.088 0 50 HKAA Cc1ccc(NC2=C3C[C@H](C)CC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 4689211 SVKNRNLJUIOOIB-CYBMUJFWSA-N 413.348 6.637 0 50 HKAA 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 4706381 LGJMUZUPVCAVPU-HRJGVYIJSA-N 416.734 8.105 0 50 HKAA endogenous,in-man O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(-c2ccccc2)nc2ccccc12 4783827 OUCGLXZTTAVIGG-UHFFFAOYSA-N 400.481 6.406 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O[C@@H](C)C(Cl)=C(Cl)Cl)cc1 5340864 CIJHDMGBMJKAAR-NWANDNLSSA-N 416.732 5.333 0 50 HKAA Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 8594187 NMFDDJXMAFNHAO-INIZCTEOSA-N 423.896 5.125 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1 9266509 QBZHTXHBNVXZFL-UHFFFAOYSA-N 416.912 5.820 0 50 HKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1ccc3ccccc3c1)CC2 12042322 UEOWGHJRSRMEDM-RUZDIDTESA-N 402.582 5.449 0 50 HKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(CC[C@@H](C)c2ccc(C)o2)CC3)cc1 12128143 SBBOXOHIMJVJLL-UTKZUKDTSA-N 412.599 5.544 0 50 HKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3scnc3C)c2)C2CC2)cc1 14962548 VADWYDOIGSKHTL-UHFFFAOYSA-N 406.551 5.186 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccccc1F)CC2 22023174 GVPVIIHKTDPRGV-DEOSSOPVSA-N 411.904 5.644 0 50 HKAA CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(SCc3ccccc3)c2)C1 166499158 GESBVZUPCNQZOP-NRFANRHFSA-N 414.401 6.863 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(Cl)cc1)N1N=C(c3ccccc3)C[C@@H]21 195529534 MMERVNWSGQXRKE-URXFXBBRSA-N 404.897 5.981 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@H]([C@@H](C)OC(C)=O)CC[C@H]32)C1 253611695 VDZDKQBSTYNFGG-PQXHOJSYSA-N 404.591 5.529 0 50 HKAA CC(C)[C@H]1CC(=O)[C@H]2[C@]3(C)CC[C@H]4C(=CC[C@H]5C(C)(C)CCC[C@@]54C)[C@@]3(C)CC[C@]12C 1772820438 YGXDNAKJACTKPU-VGZKZLLDSA-N 424.713 8.233 0 50 HKAA O=C(Nc1cc(C(F)(F)F)c2c[nH]nc2c1)c1ccncc1Nc1cccc(F)c1 2325840342 YOMNSUVKTIREGF-UHFFFAOYSA-N 415.350 5.112 0 50 HKAA COc1cc(CN[C@H](c2ccccc2)c2cccc3ccccc23)cc2c1OCCO2 2325867333 SAQFRWXCQSZHOI-AREMUKBSSA-N 411.501 5.499 0 50 HKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3cc(C)ccc3C)cc12 623892 FQYUHDNVHFKREO-UHFFFAOYSA-N 403.272 5.486 0 50 HKAA biogenic CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccco1)N2 919665 AZRJNOOMMQAFIH-MLGOLLRUSA-N 422.432 5.111 0 50 HKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1 1070355 WAJXYUSQSAVVQK-UHFFFAOYSA-N 409.313 5.528 0 50 HKAA CC(=O)[C@@H]1C=CN(C(C)=O)C=C1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 2155710 KHUZLGKERRINGK-SFHVURJKSA-N 409.489 5.246 0 50 HKAA CC(C)(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2789189 XRNLDUMKKYMNCR-UHFFFAOYSA-N 402.523 5.594 0 50 HKAA aggregator CSc1ccccc1NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867710 RMWIVFLKPAASJY-UHFFFAOYSA-N 405.910 5.924 0 50 HKAA Cc1ccc(C(=O)[C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4309623 QLQLPMGTAIPFBW-PGRDOPGGSA-N 408.910 5.462 0 50 HKAA O=c1/c(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2nc3ccccc3n12 5297439 XOPMNKPKFAWRLU-VCHYOVAHSA-N 413.285 5.024 0 50 HKAA O=C(Cc1ccc(Br)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 9225104 FHJHSCAJXWIZOK-UHFFFAOYSA-N 423.335 5.907 0 50 HKAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@@H](CNC(=O)CCC(F)(F)F)C2 12452586 CHYJKKCTYRJQQB-CQSZACIVSA-N 420.456 5.034 0 50 HKAA Cn1cc(CN2CCCC[C@H]2CCCO)c(-c2ccc(Oc3ccccc3)cc2)n1 15063058 VFMINYFDUZNYAN-QFIPXVFZSA-N 405.542 5.006 0 50 HKAA COc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccccc4[C@H]3C2)cc1OC 245327237 NQQMUZMKDHPNJE-YKSBVNFPSA-N 404.441 5.085 0 50 HKAA O=C(O)CCCOc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 498045235 IOEAPGPRAFSEQF-UHFFFAOYSA-N 417.461 5.291 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc(-c3ccco3)cc12 630090 ZXTSMBVCKVAPFC-UHFFFAOYSA-N 410.429 5.155 0 50 HKAA Cc1ccc(C(=O)Oc2ccc3c(=O)c(-c4ccc(Cl)cc4)coc3c2)cc1C 1777091 ZEUNHKHNSFTQDZ-UHFFFAOYSA-N 404.849 5.949 0 50 HKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(NC(=O)c2ccccc2)cc1 2884559 QANDSUWKQLLULF-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA C[C@H](CNC(=O)CC(c1ccccc1)c1ccccc1)OC12CC3CC(CC(C3)C1)C2 4689881 FFFAEIKGFUSLET-YULRPQQCSA-N 417.593 5.699 0 50 HKAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1 4911176 XKQPJJZHLFLALI-GOSISDBHSA-N 407.897 5.555 0 50 HKAA O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1Cc1ccc(F)cc1 17824808 JTDNFYAOHPSUBJ-ZFFYZDHPSA-N 411.476 5.064 0 50 HKAA O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(C/C(Cl)=C/c2ccccc2)CC1 20998026 UAEFNWXKVURRCS-QNGOZBTKSA-N 420.944 5.007 0 50 HKAA Fc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c(F)c1 55244274 SDRUIHVPWJXMGD-NRFANRHFSA-N 413.556 5.407 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1nccs1)c1cc2cccc(Br)c2o1 170621203 APYHEECOPGEKKP-INIZCTEOSA-N 413.296 5.171 0 50 HKAA C[C@@H]1C[C@]2(C)Oc3ccccc3[C@H]3OC[C@@]1(COC(=O)Nc1ccccc1)[C@H](C)[C@H]32 244842325 UONFBIWUOHBYQS-OYTNXUJUSA-N 407.510 5.436 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccccc1OC 623769 KGSGJMRKSXPOJP-UHFFFAOYSA-N 415.898 5.506 0 50 HKAA COc1ccc2ccc(OC)c(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2c1 1010959 GYHVBIMSUBGHQY-MTJSOVHGSA-N 423.465 5.233 0 50 HKAA Cc1onc(-c2ccccc2Cl)c1-c1nc(-c2cccc(Br)c2)no1 1067775 YNTGDDPRPMPVJC-UHFFFAOYSA-N 416.662 5.783 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cccc(NC(=O)c2cccs2)c1 1094695 JEORMODGFQINQQ-VQHVLOKHSA-N 417.317 5.959 0 50 HKAA COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(C)=O)cc2)c1 1108541 PIYVYCUJFAPYCN-UHFFFAOYSA-N 411.461 5.003 0 50 HKAA Cc1cc(C)cc(N2C[C@@H](c3nc4ccccc4n3[C@H](C)c3ccccc3)CC2=O)c1 1123776 HGJGMQKGOKBJJA-IRLDBZIGSA-N 409.533 5.783 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(F)cc1 1211751 BJHYUJAOUNQTID-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA CCCOC(=O)[C@H](CC)Oc1ccc2c(=O)c(Oc3ccc(CC)cc3)coc2c1 1775088 WTKWVQHPMKUXTJ-FQEVSTJZSA-N 410.466 5.258 0 50 HKAA O=C(c1ccc(F)cc1)c1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1 2292779 LTDGCEHWCXYZON-UHFFFAOYSA-N 418.471 6.781 0 50 HKAA CCCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C)c3ccccc32)cc1 2816183 VCCOIOONHMKFKS-MSVKLTOBSA-N 423.512 5.046 0 50 HKAA CCCCOc1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1 2991098 QSSKQGNREYEEPA-UHFFFAOYSA-N 411.552 5.116 0 50 HKAA Clc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 5490577 DXZWEQJLGRYABX-UHFFFAOYSA-N 418.947 7.618 0 50 HKAA O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 17082882 QVTFWVLBZLKRIL-MSOLQXFVSA-N 404.491 5.083 0 50 HKAA CCCCCCc1c(Br)sc(Br)c1CCCCCC 83316861 YJMJDAXLNHAHAQ-UHFFFAOYSA-N 410.259 7.519 0 50 HKAA 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 136999975 OKUZYZZYXCUVKO-PKZPLIPCSA-N 406.607 5.631 0 50 HKAA Brc1ccccc1-c1nnc(SC[C@@H]2CCC3(CCCCC3)O2)o1 170604446 DEQGCACSJZQEPO-ZDUSSCGKSA-N 409.349 5.473 0 50 HKAA Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)o1 170634733 YCYCAXXIIJCOTP-NRFANRHFSA-N 405.498 6.233 0 50 HKAA CC1(C)c2cc(Br)ccc2-c2c1cc(Br)c1ccccc21 202398323 VYTHKOHPRYCPON-UHFFFAOYSA-N 402.129 6.671 0 50 HKAA in-vitro Cc1ccc([C@@H](CCc2ccccc2)NS(=O)(=O)CC2(C)CCCC2)cc1F 1875343889 XRHWEPBJKAHEQP-JOCHJYFZSA-N 403.563 5.308 0 50 HKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(-c2ccccc2)s1 648376 TWKAOPADBDMWOZ-UHFFFAOYSA-N 414.849 5.213 0 50 HKAA O=C(Nc1ccccc1Br)c1sc2cc(Cl)ccc2c1Cl 853557 QKVLLUJKXQSFAE-UHFFFAOYSA-N 401.112 6.223 0 50 HKAA COc1ccc(CC[C@H](C)NC(=O)CC(c2ccccc2)c2ccccc2)c(OC)c1 884743 MZOHIMURJILBRO-FQEVSTJZSA-N 417.549 5.363 0 50 HKAA O=C1c2ccccc2C(=O)N1c1ccc2nc(SCc3ccccc3)sc2c1 1062526 LHRHHFPMKIQYFT-UHFFFAOYSA-N 402.500 5.389 0 50 HKAA COc1ccccc1NC(=O)c1cc(-c2ccccc2C)nc2ccc(Cl)cc12 1074130 VMUQOZIYMCHBFY-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 1081035 CQBJHWQYSISGTL-UHFFFAOYSA-N 410.926 5.703 0 50 HKAA COc1cc(/C=C/C(=O)N2c3ccccc3CCc3ccccc32)cc(OC)c1OC 1113029 SXILHNMDPVLCQI-NTCAYCPXSA-N 415.489 5.189 0 50 HKAA O=C(CSCc1ccccc1Cl)Nc1ccccc1C(=O)NCc1ccccc1 1135269 DYDLSTGVABJFMC-UHFFFAOYSA-N 424.953 5.142 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 1157712 ARXRBYIMWHDFHB-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4cccc(C)c4)ccc3o2)cc1 1171118 KKFXSTPYUMZZGA-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O=C(c1ccc(F)cc1)c1ccc(CSc2nnc3sc4ccccc4n23)cc1 2826566 DLJIAVBAJNDICY-UHFFFAOYSA-N 419.506 5.606 0 50 HKAA Cc1ccc(COc2cccc(C(=S)N3CCN(c4ccccc4F)CC3)c2)cc1 2886982 MYCAADOSTNSABQ-UHFFFAOYSA-N 420.553 5.211 0 50 HKAA Cc1c(NC(=O)c2cccc3ccccc23)cccc1-c1nc2cc(Cl)ccc2o1 2965426 KTYUXKPWSXYNDI-UHFFFAOYSA-N 412.876 6.862 0 50 HKAA CCCC[C@H](C(=O)Nc1cccc(C)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 3003048 WBEPFMGWFUYOKX-GOSISDBHSA-N 419.308 5.095 0 50 HKAA Fc1ccc(N2N=C(/C=C/c3ccc(Cl)cc3)C[C@H]2c2ccc(Cl)cc2)cc1 4031146 YSUFTJSNIQYOSA-JVSHPESMSA-N 411.307 7.153 0 50 HKAA C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 4097814 OSELKOCHBMDKEJ-JUGJNGJRSA-N 412.702 7.945 0 50 HKAA endogenous,in-man CC(C)(C)[C@]1(O)C=C(c2ccccc2)C[C@@H](c2ccco2)[C@@H]1C(=O)c1ccccc1 5284152 ZSIGNJWJTLQIQM-LLGBQNBKSA-N 400.518 6.127 0 50 HKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC[C@@H]1c1ccc(F)cc1 12751604 RRWMENYHUNCPAU-JOCHJYFZSA-N 400.453 5.535 0 50 HKAA S=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cnc2ccccc2n1 225507298 SLSTWBQKNOGJPS-QHCPKHFHSA-N 409.518 5.178 0 50 HKAA CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C5(CC[C@]4(C)[C@@H]3CC[C@@]12C)OCCO5 257347543 KSCYGVKBSKASRS-RKQWXHEESA-N 402.575 5.260 0 50 HKAA COc1ccc(-c2cnc(SCc3nc(C)cn3C)n2-c2ccc(C)cc2C)cc1 1875333809 MHXASVAEBFTXLF-UHFFFAOYSA-N 418.566 5.499 0 50 HKAA COc1cccc([C@H](Nc2ccc(C(F)(F)F)cn2)c2cc(F)ccc2OC)c1 1875343699 RMOURGBQTOPTTB-FQEVSTJZSA-N 406.379 5.458 0 50 HKAA S=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCCCC1 1110608 RZHUGAFUDMCSOQ-UHFFFAOYSA-N 413.384 5.614 0 50 HKAA CCOC(=O)c1sc(NC(=O)c2ccc(C(C)(C)C)cc2)nc1-c1ccccc1 1138609 XOWAGKXOKQIMIE-UHFFFAOYSA-N 408.523 5.537 0 50 HKAA CCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)C[C@](C)(CC)OC3 2361559 GMJYBGSCDMLYED-QFIPXVFZSA-N 414.596 5.250 0 50 HKAA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2 2783227 UQXTVPOSZZATBU-FZKQIMNGSA-N 415.555 5.072 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)c(Br)c1 2838513 HIIFSSNBOJACKH-UHFFFAOYSA-N 410.311 5.696 0 50 HKAA CCc1sc(N(C(=O)C2CCCCC2)c2ccccc2OC)nc1-c1ccccc1 2839038 MLNAKBQTNDPMFT-UHFFFAOYSA-N 420.578 6.626 0 50 HKAA CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1C)c1ccccc12 2854564 JDRVEDASCRPTIO-UHFFFAOYSA-N 411.454 5.345 0 50 HKAA COc1cc(C=O)ccc1OCCCCOc1cc(C)c(Br)cc1C 2986992 DRNUDYFXNBEBDD-UHFFFAOYSA-N 407.304 5.125 0 50 HKAA CCc1c(-c2ccc(C(C)(C)C)cc2)sc(-c2ccc(C(C)(C)C)cc2)c1CC 3107501 KUDQZJDRRCFBHU-UHFFFAOYSA-N 404.663 8.802 0 50 HKAA CCCC[C@@H](C(=O)Nc1ccc(C)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O 4724362 PQRGIRJBCLOZPU-SFHVURJKSA-N 419.308 5.095 0 50 HKAA COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 15836761 XRLWCXWTLHBDDZ-SXGWCWSVSA-N 413.452 5.339 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(OC)cc4)c3n2)s1 20604666 GGMPYCQFGGGTCB-UHFFFAOYSA-N 417.456 6.047 0 50 HKAA CC[C@@H]1[C@H](O)[C@@H]2[C@H]3CC[C@@H]([C@@H](C)CCC(=O)O)[C@]3(C)CC[C@H]2[C@]2(C)CC[C@H](O)C[C@H]12 249703433 ZXERDUOLZKYMJM-LZJKRRIESA-N 420.634 5.114 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@]4(O)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 257356801 KKCUYJKFHVZXJO-TZKDNDSUSA-N 414.674 6.526 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@@H](c3ccsc3)C2=C1O 409415689 XZKCCPNJNBEUMS-OAQYLSRUSA-N 419.550 5.599 0 50 HKAA Cc1cccnc1NC(=O)c1ccccc1-c1ccccc1C(=O)Nc1ncccc1C 841315 YUXHWWXFICUVMV-UHFFFAOYSA-N 422.488 5.265 0 50 HKAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cc(Cl)ccc1OC 998425 IAADHZMGRLEJCM-UHFFFAOYSA-N 415.898 5.424 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3Cl)s2)cc1 2978096 NDQQGWHQPCPUJD-UHFFFAOYSA-N 420.947 5.278 0 50 HKAA CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 4096712 HCXVJBMSMIARIN-PHZDYDNGSA-N 412.702 7.801 0 50 HKAA metabolite,world CC1(C)C[C@@](CCN(Cc2ccccc2)C(=O)c2ccco2)(c2ccccc2)CCO1 4785178 MVQYAJKJFLZDIV-MHZLTWQESA-N 417.549 5.839 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NC(C4CC4)C4CC4)CC3)cc2)c(C)c1 11983073 NCKQCFOTCBPOKF-UHFFFAOYSA-N 417.597 5.303 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(CO)o2)c(C)c1C 12093491 NQIIPQNKDZBKHW-AREMUKBSSA-N 416.521 5.026 0 50 HKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)CCC(F)(F)F)CC3)cc2)c1 12196744 SMUVVZFVPYQVPK-UHFFFAOYSA-N 418.459 5.182 0 50 HKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)n1 17094156 MLDCEPZAPPDOII-FACSGPCESA-N 424.888 5.179 0 50 HKAA CCOc1cc(C(=O)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 226327310 AXBKCKQWRYQCIV-UHFFFAOYSA-N 420.086 5.432 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257356325 HKHHYUSFWJROEJ-JTSZXDJESA-N 404.679 6.584 0 50 HKAA Cc1ccc([C@H]2Cn3nc(-c4nc(-c5ccc(C(C)(C)C)cc5)no4)cc3CO2)cc1 263616876 KZULMBDVXZFNSB-JOCHJYFZSA-N 414.509 5.478 0 50 HKAA Cc1sc(NC(=O)c2cc3c(nc2O)CCCCC3)nc1-c1ccc2c(c1)CCC2 464094763 UQSDEPVGHDNBHM-UHFFFAOYSA-N 419.550 5.229 0 50 HKAA C[C@@]1(Cc2ccc(F)c(C(F)(F)F)c2)CCCN1C(=O)Nc1cccc(Cl)c1 1875305944 NMSIUEKIERIFNH-IBGZPJMESA-N 414.830 6.127 0 50 HKAA Cc1nc(-c2cc(Cl)ccc2Cl)sc1C(=O)N1C[C@H](CO)c2ccccc21 2325776403 IIGLEUKTIJIEAO-GFCCVEGCSA-N 419.333 5.162 0 50 HKAA CCCCCCOc1ccc(CC(=O)Nc2cccc(Cl)c2-n2cncn2)cc1 2325852103 SVMJEAPOJNHIOM-UHFFFAOYSA-N 412.921 5.061 0 50 HKAA CCOc1ccc(-c2cc(OC(=O)c3ccco3)c3c(C)oc(C)c3c(=O)c2)cc1 1106334 IPDGRZDVYHLVGD-UHFFFAOYSA-N 404.418 5.288 0 50 HKAA biogenic CCOC(=O)c1c(-c2ccccc2)oc2ccc(O[C@@H](C(=O)O)c3ccccc3)cc12 1156161 SPEXQQRNXGRYGX-HSZRJFAPSA-N 416.429 5.481 0 50 HKAA biogenic O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccccc1Br 1208124 JETRXVUJOBWEBF-UHFFFAOYSA-N 409.239 5.215 0 50 HKAA biogenic COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 2882351 UPDJTYXICZUQBQ-UHFFFAOYSA-N 412.276 5.798 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccccc1Br 2921501 ZZSCYONIFOFSLR-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(OCc2ccccc2)cc1 2946196 JISNYSWMQVOREC-UHFFFAOYSA-N 406.913 5.772 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 2978502 DLTNJIYTSPCZDQ-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA Cc1ccc2c(c1)-c1c(sn(-c3ccc(-c4ccccc4)cc3)c1=S)C(C)(C)N2 4309809 PXMVCHZNKXXTIF-UHFFFAOYSA-N 414.599 7.571 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1C[C@H](C)C[C@@H](C)C1 5980018 KDTDSICIBZPHGZ-HUUCEWRRSA-N 402.585 5.267 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3ccc(Cl)c(C)c3n2)cc1 6489949 MIGFLOHXCCTTGN-UHFFFAOYSA-N 406.957 6.298 0 50 HKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)c1 9008409 BGQBRWLHSLZZSB-UHFFFAOYSA-N 416.934 5.846 0 50 HKAA Clc1ccc(-c2ccc(CN[C@@H]3CCCc4c3cnn4-c3ccccn3)o2)cc1 12202211 KHGMKINDJVTOTE-HXUWFJFHSA-N 404.901 5.348 0 50 HKAA Cc1ccc(-c2nn(-c3cc(Cl)cc(Cl)c3)c(-c3ccc(C)cc3)c2C)cc1 13960825 HIHHEMFGAJIFKP-UHFFFAOYSA-N 407.344 7.438 0 50 HKAA Brc1ccc(Oc2ccc(Br)cc2Br)cc1 38858000 UPNBETHEXPIWQX-UHFFFAOYSA-N 406.899 5.766 0 50 HKAA endogenous,in-man CCNc1nc(C)cc(Nc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc2)n1 64800776 BBOSGQWMFYDSSW-UHFFFAOYSA-N 415.419 5.232 0 50 HKAA CCOC(=O)Nc1ccc(NC(=O)OCC)c2c1[C@H]1C=C[C@H]2[C@@]23C=C[C@]12CC=CC3 254396604 SVKMCRRMXIRDJM-KQACMCHDSA-N 406.482 5.467 0 50 HKAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F)C2 1704343474 HVVKVKSJCFPRNW-WBVHZDCISA-N 409.370 5.146 0 50 HKAA Cc1ccc(-c2noc(-c3cccc(NC(=O)[C@@H]4C[C@H]4c4cccs4)c3)n2)s1 1857798590 POQSAUPSTVUHPO-HZPDHXFCSA-N 407.520 5.577 0 50 HKAA CCOc1ccccc1-n1c(SC[C@H]2CCC[C@H](C)C2)nc2ccccc2c1=O 2325866933 FHGLOASSPQYOTH-ROUUACIJSA-N 408.567 5.703 0 50 HKAA O[C@H](c1ccccc1)[C@@H]1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1 2325870467 YSBBUWFKVVEYNU-VQTJNVASSA-N 402.416 5.058 0 50 HKAA O=C(CSc1nc2ccccc2n1C(=O)c1ccc(Cl)cc1)c1ccccc1 623147 UIHNAVCRKSKFSO-UHFFFAOYSA-N 406.894 5.353 0 50 HKAA Cc1cc(-c2ccccc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1 1123380 OPWAERDUZZXRIR-UHFFFAOYSA-N 403.429 5.202 0 50 HKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(OCc2ccccc2)c1 1206746 WOADCRRNCZUGKM-UHFFFAOYSA-N 421.456 5.721 0 50 HKAA Cc1ccc(-c2ccc(OC(=O)c3c(-c4ccccc4Cl)noc3C)c(C)c2)cc1 1859473 WJXZSALKMJIOFZ-UHFFFAOYSA-N 417.892 6.806 0 50 HKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1ccccc1Cl)CCC3 2062432 QNRJVQRYXVRACT-UHFFFAOYSA-N 410.941 6.637 0 50 HKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 4542329 SVGSGYWFBHGNSG-UHFFFAOYSA-N 402.121 6.283 0 50 HKAA Cc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3)sc2-c2ccccc2)cc1 4955892 SDJLSPVEYMJEHB-UHFFFAOYSA-N 404.922 6.691 0 50 HKAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2cccn2-c2nccs2)C1 12745367 BDMMTCFAKZZXIH-LJQANCHMSA-N 401.535 5.182 0 50 HKAA Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl 13704564 UWJVRSIGHHSDSJ-UHFFFAOYSA-N 411.336 7.209 0 50 HKAA in-vitro Ic1ccccc1OCCCCOc1cccc2cccnc12 15823346 OCFKSMAKMHDKHL-UHFFFAOYSA-N 419.262 5.077 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cc1 20603626 WFSPCWLFZVODNG-UHFFFAOYSA-N 409.411 6.050 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577073 CZQZDTLCAQYKNX-AHKZPQOWSA-N 424.931 7.044 0 50 HKAA NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCCCc3ccccc3)c2)c1 27646193 JMLPLSJWSHVJLP-UHFFFAOYSA-N 416.521 5.344 0 50 HKAA in-vivo Clc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 28064697 DHTDFZUEEVVCCL-FQEVSTJZSA-N 421.978 6.881 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(C)o3)C[C@@H]21 169685695 NGTNILZZVZVIOU-CVDCTZTESA-N 408.885 5.882 0 50 HKAA O=C(COc1ccccc1Br)Nc1cc(C(F)(F)F)ccc1Cl 943661 ZOTZOZGCFRRWRF-UHFFFAOYSA-N 408.601 5.139 0 50 HKAA O=C1N(Cc2ccc(Cl)cc2Cl)c2ccccc2[C@@]1(O)c1c[nH]c2ccccc12 1066036 XRIXWQUXAASILV-HSZRJFAPSA-N 423.299 5.257 0 50 HKAA CCCc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)cc1 1807801 HHNSMKYVCUCEHN-OAHLLOKOSA-N 415.555 5.020 0 50 HKAA Cc1ccccc1-c1cc(C(=O)Nc2ccccc2C(F)(F)F)c2ccccc2n1 2084334 QHTXQBCNKFGJHM-UHFFFAOYSA-N 406.407 6.481 0 50 HKAA CCOC(=O)c1c(-c2ccc(CC(C)C)cc2)csc1NC(=O)c1ccoc1C 2102223 QTHRKJSEHXPXEW-UHFFFAOYSA-N 411.523 5.944 0 50 HKAA O=C(Nc1ccn(Cc2ccccc2)n1)c1cn(-c2ccccc2)nc1-c1ccccc1 2739405 NTOWUKBTBBWGDU-UHFFFAOYSA-N 419.488 5.036 0 50 HKAA COc1ccc([C@H](C)NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)cc1OC 2749599 GZSDYGWZPKEUOJ-GOEBONIOSA-N 401.572 5.407 0 50 HKAA O=C(C[C@@H](c1ccccc1)[C@H](c1ccccc1)n1nnc2ccccc21)c1ccccc1 6829660 CWSWTONHTCZFOJ-CUBQBAPOSA-N 417.512 6.078 0 50 HKAA O=C(c1ccc(-c2ccco2)cc1)N1CCC[C@@H]2CN(CCc3ccccc3)CC[C@@H]21 14989200 DFVDCYAFHGBOPU-RPBOFIJWSA-N 414.549 5.116 0 50 HKAA CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)N1C[C@@H](C)C[C@@H](C)C1 17090849 VDEGZFHCLSXFHT-IYBDPMFKSA-N 416.612 5.190 0 50 HKAA CCOC(=O)c1c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)sc(C(C)=O)c1C 18166249 XZUBCEHHOYJHTQ-TURSSXEVSA-N 417.571 5.371 0 50 HKAA Cc1nnc(-c2ccccc2-c2cccc(-c3ccn(Cc4ccncc4)n3)c2)s1 20600257 VGVYGAFZVMURBG-UHFFFAOYSA-N 409.518 5.487 0 50 HKAA CC(C)c1ccc(CC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1 43105271 OISHBINQIFNIPV-JOCHJYFZSA-N 423.553 5.001 0 50 HKAA in-vitro CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@@H]3C[C@@H]2C3(C)C)c(OC)c1 100014760 CFMRIVODIXTERW-FSSWDIPSSA-N 414.630 6.630 0 50 HKAA in-vitro CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)Nc1nc(-c3ccc(C)c(C)c3)cs1)[C@@H]2C(=O)O 225688941 AIKRVADVIYMACM-XNFNUYLZSA-N 410.539 5.059 0 50 HKAA CCn1c(S[C@@H](c2ccc(Cl)cc2)C2CCOCC2)nc2ccsc2c1=O 408516127 REZSMAGRMIGHEZ-KRWDZBQOSA-N 420.987 5.391 0 50 HKAA CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 1172214 YIRJQKNKKHKCLH-UHFFFAOYSA-N 417.490 5.020 0 50 HKAA Cc1c(NC(=S)NC(=O)/C=C/c2ccccc2)cccc1-c1nc2ccccc2o1 1182949 OBSNXTJHYVIIIX-CCEZHUSRSA-N 413.502 5.330 0 50 HKAA O=C(CCSc1ccc(Cl)cc1)Nc1ccc(CSc2ccccc2)cc1 2089101 NSEXKIXKCFWYIG-UHFFFAOYSA-N 413.995 6.753 0 50 HKAA O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccccc1Cl 2389080 MHQMTMDZWLOODM-JOCHJYFZSA-N 421.880 5.395 0 50 HKAA Cc1ccc(C2=N/C(=C/c3ccc(OCc4cccc5ccccc45)cc3)C(=O)O2)cc1 2960490 YTPZKQAXIWMUNB-YZSQISJMSA-N 419.480 6.072 0 50 HKAA CCCCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)CCCC4 3767004 JKHKEWJTDNBSFZ-UHFFFAOYSA-N 424.595 5.174 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1 4893137 QTVYYJSLPKBNMK-SSGKUCQKSA-N 410.517 5.479 0 50 HKAA Fc1cccc([C@@H]2CCN(Cc3ccc4nccnc4c3)c3ccccc3S2)c1 11786156 KXLNTONUDXLJTF-QHCPKHFHSA-N 401.510 6.013 0 50 HKAA COc1cc(-c2nc(CN(C)Cc3cccc(C(F)(F)F)c3)c(C)o2)ccc1F 12708490 PJCDQMZBVOTMSS-UHFFFAOYSA-N 408.395 5.449 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25577081 CZQZDTLCAQYKNX-VPUSJEBWSA-N 424.931 7.044 0 50 HKAA CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)c2c(c1O)CCCC2 33991990 VEVMYTDOWUQLGI-UHFFFAOYSA-N 409.961 6.104 0 50 HKAA C[C@@H](c1nnc(-c2ccccc2F)s1)N1CCC(c2c[nH]c3ccccc23)CC1 170599932 VCZUDBZSCOQNNZ-HNNXBMFYSA-N 406.530 5.766 0 50 HKAA COc1cc(C(=O)O)cc(Br)c1OCc1c(Cl)cccc1Cl 314236885 DTQXIHSOSDKXQM-UHFFFAOYSA-N 406.059 5.042 0 50 HKAA Cc1c(Cl)cccc1NC(=O)c1sc2nc(-c3ccc(F)cc3)ccc2c1N 661602 PMHCVMUSGFCSAQ-UHFFFAOYSA-N 411.889 5.899 0 50 HKAA Cc1ccccc1-c1nc(S(=O)(=O)c2ccccc2)c(NCc2ccccc2)o1 1052782 PZLFBTOBKNXAOZ-UHFFFAOYSA-N 404.491 5.095 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1cc(-c2ccco2)nc2ccccc12 1114088 IYZNJQZDBIUXQQ-UHFFFAOYSA-N 416.786 6.419 0 50 HKAA CCOc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 1171317 GXHLTBPTCHOSPT-UHFFFAOYSA-N 417.490 5.020 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1172287 LWIRMBPXQCOKCP-UHFFFAOYSA-N 400.183 6.525 0 50 HKAA CCn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1cccs1 1471285 FUCQDNGHHZWAPD-UHFFFAOYSA-N 405.548 5.669 0 50 HKAA CCCCOc1ccc(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1 2165832 GTINSJKQGFVNCN-UHFFFAOYSA-N 422.550 5.329 0 50 HKAA COc1ccc(-c2nc(-c3cccc4ccccc34)[nH]c2-c2ccc(OC)cc2)cc1 2921398 VDZXBXWYBHZWMQ-UHFFFAOYSA-N 406.485 6.581 0 50 HKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 3001722 JOFJZIJDGHPLFR-UHFFFAOYSA-N 406.913 6.142 0 50 HKAA COc1ccc(CCc2nc(C)ccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 3877555 YSCOEEBUFONOTR-UHFFFAOYSA-N 405.538 5.306 0 50 HKAA COc1cccc2c1O[C@H](c1ccc(C)cc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 12193310 PQEYDHIRRAVJCS-ZJSXRUAMSA-N 404.897 5.899 0 50 HKAA O=C(O)CCCCCCCCCCCCCCCCC(=O)OCc1ccccc1 16698263 XVVPERDGHHTWJI-UHFFFAOYSA-N 404.591 7.056 0 50 HKAA O=C(Nc1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19597050 MKHONTBBAFZEOY-UHFFFAOYSA-N 405.929 5.279 0 50 HKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)c1 20605364 LQKMUGORHUWXPA-UHFFFAOYSA-N 417.362 5.263 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)c(F)c1)C2 55088062 DZTHFHGGUBEWHE-UHFFFAOYSA-N 424.472 5.342 0 50 HKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccccc2C)C3)cc1OC 55569025 LYUCHYPXCFOXOP-UHFFFAOYSA-N 419.521 5.082 0 50 HKAA 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 257358825 WQLVFSAGQJTQCK-DPAQCSEKSA-N 414.630 5.714 0 50 HKAA C[C@H]1C[C@H](C)CN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799156 PCMSXFYVPDPUST-IRXDYDNUSA-N 400.551 5.903 0 50 HKAA CCn1ncc2c(C(=O)Nc3ccc(-c4ccon4)cc3)cc(-c3ccccc3)nc21 1875318529 QWQQGPKNWJVAHK-UHFFFAOYSA-N 409.449 5.026 0 50 HKAA CC(C)(C)Cn1c(O)nc2c(C(=O)N3CC4(CCCC4)[C@@H]3c3ccco3)cccc21 1875343641 PHQSWUXHBDZYDE-FQEVSTJZSA-N 407.514 5.139 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1 1207585 NYKFMSFODJKVRR-UHFFFAOYSA-N 400.434 5.081 0 50 HKAA CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1 1542929 SAPNXPWPAUFAJU-UHFFFAOYSA-N 418.968 5.782 0 50 HKAA world CCCC[C@H](CC)CNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 2081479 ADNGKTRNBSMSEM-SFHVURJKSA-N 420.553 5.865 0 50 HKAA Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)c2C(=O)OC(C)C)cc1 2101450 ZUSILTAUIHTGQJ-UHFFFAOYSA-N 414.914 5.589 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=S)NC(=O)c3cccc(Cl)c3)ccc2o1 2979682 BWPPGCBMRJWIFD-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCN(CC)C(=O)C(=O)c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 4708692 PBVSIQOBCZZVHX-UHFFFAOYSA-N 403.309 5.048 0 50 HKAA OCCCCn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 12376994 VVIDNRFFRZCFEU-UHFFFAOYSA-N 407.517 5.909 0 50 HKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccc(COC)o1 12578111 LGWPJEVNANKIIB-SANMLTNESA-N 416.521 5.454 0 50 HKAA CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21 38467831 YTFHCXIPDIHOIA-DHZHZOJOSA-N 414.549 6.149 0 50 HKAA investigational Cc1ccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1 72115417 UHSNKWMVRSQGQF-UHFFFAOYSA-N 402.502 5.081 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(Cl)cc2)cc1 100702906 UZBSMHIUMISVQV-GMAHTHKFSA-N 409.316 6.544 0 50 HKAA CN(C(=O)c1oc2ccccc2c1CSc1ncccn1)C1CCCCCCC1 170605033 IQLOXLDQPJYZQB-UHFFFAOYSA-N 409.555 5.700 0 50 HKAA O=C1[C@@]2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@@]1(c1ccccc1)[C@H]1C[C@@H]12 257358841 WTJXXDASZCAODF-NFLLHDQJSA-N 424.543 6.706 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccc(C)o3)C2=C1O 888089121 JGZWJMGWPVWTML-JOCHJYFZSA-N 403.482 5.048 0 50 HKAA C[C@H]1CCCN(C(=O)C2CC3(C2)CC2(CCC2)C3)[C@H]1CNc1nccc(C(C)(C)C)n1 1875337109 TYDYACUBCBORBM-ICSRJNTNSA-N 424.633 5.174 0 50 HKAA Cc1cccc(Nc2cccc(NC(=O)CCC(=O)c3ccc(C)c(C)c3)c2C)c1 1875347794 XHXCBIJOTBDFKA-UHFFFAOYSA-N 400.522 6.265 0 50 HKAA O=C(Nc1ccc(F)cc1)c1ccccc1C(=O)OCC(Cl)=C(Cl)Cl 753774 ZPTLJNCFHXQFSO-UHFFFAOYSA-N 402.636 5.120 0 50 HKAA CC[C@@]1(C)C[C@@](CCN(Cc2ccccc2)C(C)=O)(c2ccc(OC)cc2)CCO1 892453 XCOBOYRGTGMSAO-UIOOFZCWSA-N 409.570 5.351 0 50 HKAA biogenic O=C(CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1)Nc1ccc(F)cc1 1049489 DXJVIXZZGQNEGD-UHFFFAOYSA-N 407.392 5.032 0 50 HKAA CCOc1ccc(NC(=O)[C@H]2CC2(c2cccc(OC)c2)c2cccc(OC)c2)cc1 1063215 BFTAQLDVRUKVHF-XMMPIXPASA-N 417.505 5.047 0 50 HKAA Cc1c(Cl)c(C)c(Cl)c(OCC(=O)Nc2ccc3c(c2)OCCO3)c1Cl 1070029 ZTAIYBWYRYJTEZ-UHFFFAOYSA-N 416.688 5.052 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)cc1 1205846 DFIXOWCXYSHUPY-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA O=C(Nc1c(Cl)cccc1Cl)OCCOc1ccc(Br)cc1 1753764 WNICUTAOANEXMW-UHFFFAOYSA-N 405.075 5.383 0 50 HKAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)C(c1ccccc1)c1ccccc1 1908494 PCCRSEBWEGGETI-UHFFFAOYSA-N 418.949 6.158 0 50 HKAA CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2cc1OCc1ccccc1 2581664 CDFVLRWBBLYRIV-UHFFFAOYSA-N 404.437 6.174 0 50 HKAA Cc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1ccccc1 2884145 WJEQWWQZSKVYNP-UHFFFAOYSA-N 414.892 6.306 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc3O)nc2c1 2935061 ASDJGCIVFFOESL-UHFFFAOYSA-N 400.478 6.059 0 50 HKAA CCOC(=O)c1ccc(NC(=O)C[C@@H](c2ccccc2)c2ccc(OC)cc2)cc1 2997870 JKONVGHHRTUTPR-QHCPKHFHSA-N 403.478 5.033 0 50 HKAA Cc1ccccc1N1C2=[N+](CCCS2)C[C@]1(O)c1ccc(C2CCCCC2)cc1 4528825 DGPSFXYBYSCLHC-VWLOTQADSA-N 407.603 5.213 0 50 HKAA C=Cc1ccc(C(=O)N2CCC(CCCc3ccccc3)(C(=O)OCC)CC2)cc1 12473951 LDBITXFHEXWXEA-UHFFFAOYSA-N 405.538 5.138 0 50 HKAA COc1cccc([C@@H]2CCCCN2Cc2nc(-c3cccc(OC)c3OC)oc2C)c1 12597252 LAOHQJQXTOKLMV-QFIPXVFZSA-N 422.525 5.403 0 50 HKAA Cc1ccc(OCc2cc(C(=O)N3CCC[C@@H](c4ccccc4)CC3)no2)cc1C 14978632 HCUONUUVGSDEIF-OAQYLSRUSA-N 404.510 5.280 0 50 HKAA Cc1cccc(CN2CC[C@H]3[C@H](CCC(=O)N3Cc3ccc(C(F)(F)F)cc3)C2)c1 14991985 ZGXUZZKZDCEZCU-IRLDBZIGSA-N 416.487 5.027 0 50 HKAA c1ccc(-c2ccc(Nc3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1 16697031 BMWFGSBSRCFWTA-UHFFFAOYSA-N 412.536 8.567 0 50 HKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nc3ccccc3n2C)c1 19744068 NTCLWUGHHWOWIA-HHHXNRCGSA-N 422.532 5.211 0 50 HKAA CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)c[nH]2)CC1 113543923 DLLYEBNXXOZNAR-UHFFFAOYSA-N 413.415 5.349 0 50 HKAA CCOc1ccc(C(C)C)cc1S(=O)(=O)Oc1ccc(Cl)c2cccnc12 170615051 IIFPGCBRGMKLJS-UHFFFAOYSA-N 405.903 5.178 0 50 HKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1OC 263585455 IWMSOECNUBPYAP-IBGZPJMESA-N 412.489 5.181 0 50 HKAA biogenic COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@@H]3c3cccs3)n2)cc1 1857799119 OFPYOBZDGLKIJC-ROUUACIJSA-N 417.490 5.216 0 50 HKAA O=C(CN1C[C@H](c2ccccc2)c2ccccc21)Nc1ccccc1-c1ccccc1 1875280371 ZJYLXGMIEVYXBD-RUZDIDTESA-N 404.513 5.944 0 50 HKAA Cc1ccc([C@H](CCc2ccccc2)NS(=O)(=O)CC2(C)CCCC2)cc1F 1875343890 XRHWEPBJKAHEQP-QFIPXVFZSA-N 403.563 5.308 0 50 HKAA CCOC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 2325853461 QDJCNHJDGHZSEZ-GOSISDBHSA-N 419.974 5.700 0 50 HKAA COc1cccc(OC)c1OC1CCN(C(=O)c2ccc(-c3ccsc3)cc2)CC1 2325876331 RFUQZVBRBNWSPU-UHFFFAOYSA-N 423.534 5.116 0 50 HKAA CCc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 640944 PDVCGBIHKAPUCR-UHFFFAOYSA-N 407.080 5.813 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12 997621 YXDBFDIKDIHDDC-UHFFFAOYSA-N 410.473 5.558 0 50 HKAA Cc1cccc(C)c1NC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 1136844 GURZZCMDKNOWJV-UHFFFAOYSA-N 412.533 5.461 0 50 HKAA COc1ccc(N(C(=O)C2CCCCC2)c2nc(-c3ccccc3)c(C)s2)cc1 1141314 URUMYYRJZZBXEI-UHFFFAOYSA-N 406.551 6.372 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc2ccccc2c1 1144341 XZNPGPMCABUUCT-UHFFFAOYSA-N 408.457 5.974 0 50 HKAA Cc1ccccc1C(=O)N[C@H](Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2071824 FFDONMFPUHVNMU-IBGZPJMESA-N 407.728 5.686 0 50 HKAA O=C(NC1CCCCC1)N(C(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C1CCCCC1 2300040 FTKXCQHBOQTWMH-UHFFFAOYSA-N 421.585 5.864 0 50 HKAA Cc1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cccc1-c1nc2ccccc2o1 6280021 PRRJJHLCOJKYKH-UHFFFAOYSA-N 420.896 6.253 0 50 HKAA COc1ccc(OC)c2nc(N3CCCC3)c(CN[C@H]3CCCc4ccccc43)cc12 12280051 RJUSGTPUXUNLQH-QFIPXVFZSA-N 417.553 5.019 0 50 HKAA COc1cccc(-c2cccc(NC(=O)C3CCN(Cc4ccc(C)s4)CC3)c2)c1 12476458 XYIFIYLHPZCVCH-UHFFFAOYSA-N 420.578 5.583 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cccnc3Cl)c3cccc(Cl)c3n2)cc1 17092909 SSCQOEJDBVNBPR-UHFFFAOYSA-N 422.315 6.418 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCNC(=O)c1ccc(O)cc1 27644793 XCWBOAHOJHPWLA-DOFZRALJSA-N 409.614 7.268 0 50 HKAA in-vitro CCOc1cc(-c2c(-c3ccccc3)ncn2Cc2c(C)n[nH]c2C)ccc1OC 67677330 YXYCAEUQUSWAHQ-UHFFFAOYSA-N 402.498 5.013 0 50 HKAA C[C@@H]1C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)[C@@H]1c1ccccc1 71787239 LRIHIWBTHWOYBB-UXWMKGLCSA-N 402.581 8.161 0 50 HKAA Cc1sc(-c2cccc(-c3nc(-c4ccccc4)c(C)s3)c2)nc1-c1ccccc1 219040749 AGJFYXKUZNOTAU-UHFFFAOYSA-N 424.594 7.884 0 50 HKAA Cn1cc(CCC(=O)N[C@H](Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 252498937 RRHPMOWFDPOGTG-XMMPIXPASA-N 422.532 5.087 0 50 HKAA Cc1cc2nnc(Sc3ncnc4sc5c(c34)CCCC5)n2c2ccccc12 628779 PBURNGLQUHXHSX-UHFFFAOYSA-N 403.536 5.226 0 50 HKAA COc1cccc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)c1OC 808740 WWRGTWXWSKWFPK-OAHLLOKOSA-N 412.283 5.094 0 50 HKAA C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 1115151 OXGROXBRUSIHQU-OAHLLOKOSA-N 424.331 5.882 0 50 HKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1OC 1146664 BPZMCULAMQKURX-UHFFFAOYSA-N 416.477 5.888 0 50 HKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](Cc5ccccc5)C4=O)cc3)sc2c1 1161777 VIJXDXJPQUBHPM-LJQANCHMSA-N 412.514 5.394 0 50 HKAA O=C(Nc1nc(-c2ccccc2)cs1)c1cccc(-c2cc3ccccc3oc2=O)c1 1275088 POPVLQJFAYTPPJ-UHFFFAOYSA-N 424.481 5.836 0 50 HKAA CCOC(=O)C(Sc1ccc(Cl)cc1)(Sc1ccc(Cl)cc1)C(C)=O 2049944 YRTSWNKCHOPNJE-UHFFFAOYSA-N 415.363 5.726 0 50 HKAA C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)Nc1ccccc1 2746292 RCLQMOSSOITXDN-SFHVURJKSA-N 411.530 5.930 0 50 HKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2Cl)CCCC3)c1 2811067 VTWLJWZNKPGBMF-UHFFFAOYSA-N 424.953 6.093 0 50 HKAA CCCc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1 2867745 FNMYILYSKPCRBK-UHFFFAOYSA-N 409.489 5.206 0 50 HKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C)c(-c4ccccc4)c3n2)cc1OC 2874408 SQFYJJFVZDRXQR-UHFFFAOYSA-N 413.399 5.408 0 50 HKAA C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 4217172 APTGJECXMIKIET-WOSSHHRXSA-N 410.598 6.014 0 50 HKAA in-man CCOc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1 5408567 QGZNWTOJSAQJAC-NRFANRHFSA-N 407.491 5.410 0 50 HKAA C[C@H](CN1CCC(n2nccc2NC(=O)c2ccccc2Cl)CC1)c1ccccc1 11944964 RGLLOWQRRCGTIA-GOSISDBHSA-N 422.960 5.229 0 50 HKAA O=C(c1ccncc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 12463339 SVZXKXCBIWVUET-QFIPXVFZSA-N 421.422 5.370 0 50 HKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1ccc(Br)cc1 15023624 ONNBSYIGYVFIKL-XERREHJYSA-N 403.316 5.612 0 50 HKAA COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c(OC)c1 15636449 FXXSIKWIIXSXDO-NRFANRHFSA-N 423.490 5.029 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccccc4OC)nc32)cc1 20615036 FNUMOIWJPCEYQT-UHFFFAOYSA-N 421.447 5.920 0 50 HKAA COc1ccc([C@@H]2OC[C@]3(COC(=O)Nc4ccccc4)[C@@H](C)[C@@H]2C(C)=C[C@H]3C)cc1 138975888 OGCHLIHOPGTPPY-VTOSGNMMSA-N 421.537 5.850 0 50 HKAA CC(=O)[C@]12CCCC[C@@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 244764064 PATZWJFBWJISFP-YZFMCDTASA-N 402.619 5.126 0 50 HKAA biogenic C[C@H](c1ccc(Oc2ccccc2Cl)cc1Cl)N(C)C(=O)C[C@@H]1COC(=O)C1 1875343260 VTUTVBCSYJZRKN-KGLIPLIRSA-N 422.308 5.258 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc(Br)o1 989553 BOLRAEJWBAZFTA-UHFFFAOYSA-N 417.646 5.756 0 50 HKAA CC1=CC(C)(C)Nc2ccc(OCC(=O)N3c4ccccc4CCc4ccccc43)cc21 1144130 LWKRWEJLRQDWGB-UHFFFAOYSA-N 424.544 6.136 0 50 HKAA Cc1cc2nc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)oc2cc1C 1180215 ZLFXFYSCBHZXCJ-UHFFFAOYSA-N 407.520 5.300 0 50 HKAA COc1ccc(CC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1OC 1207754 KCUQELIFPXLFCT-UHFFFAOYSA-N 421.884 5.082 0 50 HKAA COc1ccc(CSc2nnc(SCc3cccc4ccccc34)s2)cc1 2865691 HTDIFJQBISZARF-UHFFFAOYSA-N 410.589 6.285 0 50 HKAA Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cccc4ccccc34)o2)c1 2872052 JXBLGVWMPCBBFO-UHFFFAOYSA-N 419.506 5.149 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4F)c3)nc2c1 2981778 UUCPDLFMXQKPTJ-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCc1cc2c(=O)c(-c3ccc(OC)cc3)c(C)oc2cc1OCc1ccccc1 2995294 XZHUNDXZGKYVCC-UHFFFAOYSA-N 400.474 5.918 0 50 HKAA CC(C)(C)C(=O)[C@@H]1[C@](C)(c2ccccc2)CC(c2ccccc2)=C[C@]1(O)C(C)(C)C 5008616 KJHHFKQOGHKESM-KEKPKEOLSA-N 404.594 6.440 0 50 HKAA CCN(CC)c1ccc2cc(C(=O)Nc3ccc(Cl)cc3Cl)c(=N)oc2c1 6517602 NKZUIGZDLFFOIA-UHFFFAOYSA-N 404.297 5.318 0 50 HKAA O=C1OC(c2ccccc2)=N/C1=C\c1cc(Cl)ccc1OCCOc1ccccc1 7017943 ZANSYIWERXYQRK-PGMHBOJBSA-N 419.864 5.142 0 50 HKAA CCn1ncc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)c1C 20602767 XLBIGKVJUQRZPH-UHFFFAOYSA-N 415.875 5.571 0 50 HKAA Cc1ccc(CNc2nc(CN(C)[C@@H](C)c3nccs3)nc3ccccc23)cc1 55340913 CTFFYMWEXXGXSP-KRWDZBQOSA-N 403.555 5.200 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(OC)cc1)N1N=C(c3cccs3)C[C@@H]21 169685714 BQCWCNGIGXXZKR-CVDCTZTESA-N 406.507 5.398 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257349118 LPKKNVGOWXICRV-SGYFMNEUSA-N 402.707 7.859 0 50 HKAA 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 257356619 JJFYNCJHSCTBPW-ITMDDLBBSA-N 400.647 6.424 0 50 HKAA CC1(C)C[C@@H](C(=O)Nc2cc(Cl)cc(-c3cccc(C(F)(F)F)c3)c2)CNC1=O 1875347585 QJYPJQQPBHVTEK-CQSZACIVSA-N 424.850 5.127 0 50 HKAA CN(Cc1ccccc1)C(=O)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 820445 ZJSWTFDCYDLVHN-UHFFFAOYSA-N 418.500 5.336 0 50 HKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(Br)cc1)c1ccccc1 982641 JJHCIMNFOFAQJU-OAHLLOKOSA-N 423.310 5.192 0 50 HKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cc(-c2ccccc2)on1 1126421 NFOMCVQRXQVSPC-UHFFFAOYSA-N 413.264 5.146 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)ccc1Cl 1176911 XRFKBKOASNYJTM-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA Cc1c(OCc2ccc(Cl)cc2Cl)ccc2c(-c3ccccc3)cc(=O)oc12 1893492 QFBVPEBBBODLAU-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccc(F)cc4F)cs3)sc2c1 2086050 OCNNPYBGGHCKBI-UHFFFAOYSA-N 420.893 6.517 0 50 HKAA O=C(Nc1ccc(Cl)cn1)c1ccc(COc2ccc(Br)cc2)cc1 2761267 OKVXBODSPPWGTD-UHFFFAOYSA-N 417.690 5.329 0 50 HKAA CCc1cc2c(=O)c(Oc3ccc(C(C)C)cc3)c(C)oc2cc1OCC(=O)OC 2826371 NCMKXVKVHUPBNP-UHFFFAOYSA-N 410.466 5.131 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=O)c1cccc(OCc2ccccc2)c1 2979967 FAUURTCJCGTZDA-UHFFFAOYSA-N 410.311 5.897 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(CCc2ccccc2)C1 11933310 OKIWDFYJCWQTCA-IBGZPJMESA-N 400.950 5.022 0 50 HKAA Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1ccccc1 12455401 FBVWZVINLDNHJM-UHFFFAOYSA-N 417.534 5.596 0 50 HKAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2 14990798 YJNUVGQHXUPXQO-UHFFFAOYSA-N 404.535 5.608 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CC3=CCCCC3)C2)cc1Cl 15077331 DSQBGHVDWONLHN-SFHVURJKSA-N 418.965 5.196 0 50 HKAA Fc1cccc(Cl)c1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN21 25782393 MBCIPQWDDXAQTN-DENIHFKCSA-N 413.279 6.375 0 50 HKAA Cc1ccc(CNc2nc(CN(C)[C@H](C)c3nccs3)nc3ccccc23)cc1 55340917 CTFFYMWEXXGXSP-QGZVFWFLSA-N 403.555 5.200 0 50 HKAA COc1cc(Nc2nc3c(s2)CCC[C@@H]3c2ccccc2)ccc1-n1cnc(C)c1 68249161 VFSGAZRYSCNFDF-LJQANCHMSA-N 416.550 5.858 0 50 HKAA O=C(N1CCCC[C@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1 95567572 JKJMWHULJIOKPJ-VWLOTQADSA-N 422.532 5.677 0 50 HKAA in-vitro CC(C)n1cc2cc(NC(=O)c3cc4ccc(OC(F)(F)F)cc4[nH]3)ccc2n1 170633075 PCWMNRRHEIPNDN-UHFFFAOYSA-N 402.376 5.249 0 50 HKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2[nH]c(=S)n1-c1ccc(O)cc1 221562509 BWJSRJYEUKGXTB-UHFFFAOYSA-N 411.486 5.800 0 50 HKAA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@@H](C)[C@@H]4[C@H]5CC[C@@H]6C[C@@H](C5)C[C@H]64)[C@H]3C=C12 252694866 QYESPJZMQFTGIX-SNDZDHKMSA-N 411.630 5.351 0 50 HKAA biogenic 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 257357770 PUGBZUWUTZUUCP-OCPHSUDFSA-N 400.691 7.635 0 50 HKAA COc1cccc(OC)c1[C@H]1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1 408525572 CLAHUDLUEJGZGW-HXUWFJFHSA-N 417.534 5.252 0 50 HKAA CCOc1ccc(-c2nn(-c3ccccc3)cc2CNC(=O)c2ccccc2)cc1F 1775964989 PFCKOIBIQPTKCK-UHFFFAOYSA-N 415.468 5.007 0 50 HKAA Cc1ccc(-c2cc(=NC(=O)c3ccccc3NCc3ccccc3Cl)[nH][nH]2)s1 2325839879 HTGMMOLLCLOFIL-UHFFFAOYSA-N 422.941 5.386 0 50 HKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(F)cc3)cc12 623943 TUROMKQCEKESPT-UHFFFAOYSA-N 407.235 5.399 0 50 HKAA biogenic COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 1149658 PQZVYXIEAFYJOW-UHFFFAOYSA-N 414.383 5.219 0 50 HKAA Cc1cccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C(N)=O)c3ccccc3n2)c1 1200264 QGPGSBQJJPTHDE-UHFFFAOYSA-N 415.518 5.240 0 50 HKAA aggregator CCOc1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cc(OCC)c1OCC 1884247 BRKSTLUMOOXEIS-UHFFFAOYSA-N 419.547 5.034 0 50 HKAA Clc1ccc(-c2nnc(SCc3ccc(Br)cc3)o2)c(Cl)c1 2186895 LGBGMLCOJVVFFQ-UHFFFAOYSA-N 416.127 6.098 0 50 HKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)oc2C)cc1 2706893 AGGPWSXACDCTKH-UHFFFAOYSA-N 403.265 5.773 0 50 HKAA COc1ccc(NC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1 2742343 JRAWJCRTTSAXMJ-UHFFFAOYSA-N 412.489 5.788 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1cccc(Cl)c1)c1ccc(Cl)cc1Cl 2836815 KFTKXRVFSLYYID-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1 2856963 XGPRAIDOUNVNHG-INIZCTEOSA-N 401.466 5.421 0 50 HKAA CCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)c2ccncc2)cc1 2876791 DYEGASJBXGROEL-UHFFFAOYSA-N 402.494 5.524 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc(C)c(C)c4)ccc3o2)cc1 2979167 QFSFXQFFVWOYBL-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA Cc1ccc(N2C(=O)c3[nH]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc(F)cc2)cc1 8595605 AHKDUTFBJXLQEI-HSZRJFAPSA-N 417.871 5.927 0 50 HKAA aggregator Cc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1 170623692 XGDQCZXYNPVRAH-UHFFFAOYSA-N 417.530 5.646 0 50 HKAA CC(=O)O[C@H]1CC[C@@H](OC(C)=O)C[C@H]1C[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CCC[C@@H]21 248332668 IZEANLPYPIOHKC-KFFNELGHSA-N 404.591 5.839 0 50 HKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3[C@H]1[C@H]2[Si](C)(C)C 257359253 ZHHBPUOSQLCJTN-LSZZOONGSA-N 405.614 5.123 0 50 HKAA Cn1cccc1[C@@H]1CCCN1C(=O)N[C@H](c1cccc(C(F)(F)F)c1)C(F)(F)F 482373355 YIXKYNHDCKUJKO-JKSUJKDBSA-N 419.369 5.194 0 50 HKAA CC[C@@H](CC1CCCC1)C(=O)N(C)[C@H](c1ccc(F)cc1)c1ccc(Cl)cc1 2325817797 XNQJQUCWNBFHTF-MBSDFSHPSA-N 401.953 6.633 0 50 HKAA COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 882037 USQJWFLAEGDQGX-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)o1 1065431 MMEHGCHRMYQPSK-UHFFFAOYSA-N 413.296 5.249 0 50 HKAA aggregator CCOc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1211889 GWYUCIFCTSOCIW-UHFFFAOYSA-N 406.869 6.108 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4nnc(C)s4)cc3)sc2c1 1413810 KDCIIAYVWBLXSM-UHFFFAOYSA-N 412.565 5.162 0 50 HKAA CC(=O)[C@H]1C=CN(C(C)=O)C=C1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 2155707 KHUZLGKERRINGK-GOSISDBHSA-N 409.489 5.246 0 50 HKAA CCCCC(=O)Nc1ccc(NCc2cc(Cl)cc(Cl)c2OC)cc1OC 2866149 PMIKRFSUTDHEFT-UHFFFAOYSA-N 411.329 5.751 0 50 HKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccc(F)cc1F 2890654 VFXBNLSNVRSOMX-UHFFFAOYSA-N 406.226 5.070 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccc(Cl)c4)c3)nc2c1 2979129 ALLRJWFEACIJKI-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCCC[C@H](CC)COP(OC[C@@H](CC)CCCC)OC[C@@H](CC)CCCC 3876038 ILLOBGFGKYTZRO-HJOGWXRNSA-N 418.643 8.912 0 50 HKAA O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 4543110 LKVQICUSBIMQQN-UHFFFAOYSA-N 406.485 5.782 0 50 HKAA COc1c(C)cccc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1 4810671 LVBMURCDOYOFEM-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA aggregator Cc1ccc(CN2CCSc3ccc(C(=O)Nc4cc(C)cc(C)c4)cc32)cc1 4908279 PDDJZTXWKNHKGA-UHFFFAOYSA-N 402.563 5.976 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 5065237 JVUYOFRAUYSTLS-UHFFFAOYSA-N 402.538 5.413 0 50 HKAA O=C(O)c1cc(Cl)c(Cl)cc1C(=O)NC(c1ccccc1)c1ccccc1 5649929 UTNLLBSVOPSMGC-UHFFFAOYSA-N 400.261 5.211 0 50 HKAA O=C(NCCc1ccc(Cl)cc1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 6457001 DGAYGVJZYYZMBE-UHFFFAOYSA-N 422.315 5.576 0 50 HKAA CC(C)CCn1c([C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)nc2ccccc21 12382247 HXRHKNNAHAAFFC-INIZCTEOSA-N 415.459 5.622 0 50 HKAA c1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccccc3c3ccccc32)cc1 87489322 FPMQTZDVSUPPCB-UHFFFAOYSA-N 408.504 7.881 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](N)C=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350353 WLHQSAYHIOPMMJ-DJLRNENSSA-N 401.679 6.326 0 50 HKAA CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(=O)C(C)C)ccc3c2=O)cc1 956071 VTBJMSDAXLHZFM-UHFFFAOYSA-N 420.383 5.728 0 50 HKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(C)c1OC 1062702 KNNYWISBHOLKGP-UHFFFAOYSA-N 404.491 5.541 0 50 HKAA CCOc1cc([C@@H]2CC(=O)Nc3cc(C)c(C)cc32)cc(Br)c1OCC 1152052 FFQCALUYWJWWPH-HNNXBMFYSA-N 418.331 5.337 0 50 HKAA Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 1155629 PTJDLZBWKIRZHT-UHFFFAOYSA-N 404.901 5.758 0 50 HKAA Cc1ccccc1C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1 1172855 ABEFCULJAMNWNO-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA Cc1cc(NC(=O)/C=C/c2ccc(OC(F)(F)F)cc2)ccc1Br 2549289 MWMJLYQLLJBTDX-RUDMXATFSA-N 400.194 5.308 0 50 HKAA O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 2585888 VDMPMJZDURHZTB-QFIPXVFZSA-N 421.880 5.395 0 50 HKAA in-vitro CCc1ccc(-c2csc(NC(=O)CSc3ccccc3)c2C(=O)OC)cc1 2760994 IAJKRHPUAVISGL-UHFFFAOYSA-N 411.548 5.495 0 50 HKAA CCc1ccc(OCCNC(=O)c2ccccc2SCc2ccc(F)cc2)cc1 2812285 KRJGFSYZMVBTTC-UHFFFAOYSA-N 409.526 5.489 0 50 HKAA Cc1cccc2c1N(C(=O)c1cccc(F)c1)C(C)(C)c1ssc(=S)c1-2 2837462 HTRPSSTYJUFHEY-UHFFFAOYSA-N 401.553 6.549 0 50 HKAA C(=C/[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1)\c1ccccc1 2878473 CYRXBRYTTFIKMS-SFZDQAMXSA-N 424.529 5.675 0 50 HKAA CC(C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1)(c1ccccc1)c1ccccc1 2936457 ZKRWOAQRSPPXGS-UHFFFAOYSA-N 418.496 6.440 0 50 HKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1Cl 2936972 LBLOXOQEZORYPT-UHFFFAOYSA-N 420.896 6.416 0 50 HKAA CCCCCc1ccc(OCCCCn2c[n+](C)c3ccccc32)c(CCCCC)c1 4531781 KUWLFDZTHNPWFA-UHFFFAOYSA-N 421.649 6.790 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 4715911 FIKXZGZYKWSBMH-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4cccc(Cl)c4)o3)sc2c1 5063747 NEMWWRCXPZHFMN-UHFFFAOYSA-N 411.870 5.420 0 50 HKAA Cc1cccc(N2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)C[C@@H]2C)c1 13320837 VOGZGVXHSCSTJE-AWEZNQCLSA-N 411.855 5.410 0 50 HKAA CC[C@@H](C)c1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 17092869 MZQZLEQJFYOICB-CYBMUJFWSA-N 421.994 6.295 0 50 HKAA COc1cc(OC)c2c(N)c(C(=O)c3ccc(-c4ccc(F)cc4F)cc3)oc2c1 48564210 NJBOMQUCBXPSPO-UHFFFAOYSA-N 409.388 5.208 0 50 HKAA CC(C)[C@@H]1COC(C(Cc2ccccc2)(Cc2ccccc2)C2=N[C@H](C(C)C)CO2)=N1 138648520 QGUCYRUCOLTXBV-ZEQRLZLVSA-N 418.581 5.365 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 254763581 NWQBDOPDVUJEGJ-MFDFQZJOSA-N 404.679 6.439 0 50 HKAA Cc1cc2oc(C(=O)Nc3cccc(Cl)c3N3CCOCC3)c(C)c2cc1Cl 334162089 JGORTCGBPXVFMR-UHFFFAOYSA-N 419.308 5.445 0 50 HKAA CCc1cccc(CC)c1NC(=S)N1CCC[C@H]1c1nc2ccc(Cl)cc2[nH]1 2325853555 URVZPCYFELNNAO-IBGZPJMESA-N 412.990 5.875 0 50 HKAA Cc1csc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1 1051917 CSJGNKYFRRMYTD-UHFFFAOYSA-N 407.520 5.504 0 50 HKAA O=C(N1CCN(c2cccc(Cl)c2)CC1)N1c2ccccc2Sc2ccccc21 1064295 MFOBTLRKQXMEOV-UHFFFAOYSA-N 421.953 5.885 0 50 HKAA Cc1ccc(CSc2nnc3c(n2)O[C@H](c2ccsc2)Nc2ccccc2-3)cc1 2094852 ZOWTUJAILYJLAF-HXUWFJFHSA-N 418.547 5.704 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccc(F)cc2)sc2c1CCCCC2 2191564 AVELLYQWRDMPRU-UHFFFAOYSA-N 422.525 5.969 0 50 HKAA Cc1ccc([C@H]2C(=O)C[C@@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1Cl 2846311 PBGQTXSHIJVDRF-URXFXBBRSA-N 413.904 5.977 0 50 HKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 2883227 BGKXVDFBFDDEQE-UHFFFAOYSA-N 407.857 5.339 0 50 HKAA CCOC(=O)C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C)cc1 3627122 RJAOEUXEOXNEKT-NRFANRHFSA-N 415.489 5.043 0 50 HKAA Cc1c(Cl)cccc1NC1=C2CCCCC=C2N(c2cccc(Cl)c2C)C1=O 4698207 NQTMYZKASDJJBC-UHFFFAOYSA-N 413.348 6.781 0 50 HKAA COc1ccccc1-n1c(/C=C/c2c(C)n(C)c3ccccc23)nc2ccccc2c1=O 4785183 NCTOKBKKTAGIFM-WUKNDPDISA-N 421.500 5.365 0 50 HKAA aggregator Cc1ccc(N(Cc2ccc(Br)cc2)S(=O)(=O)c2ccccc2)cc1 5028146 YVTSQRZAFQQRDD-UHFFFAOYSA-N 416.340 5.153 0 50 HKAA COc1ccccc1NC(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 15064946 UBNZFCFQVFPFTF-QFIPXVFZSA-N 414.505 5.489 0 50 HKAA CCCCc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 17083355 XKHFNMCRPOMXEL-UHFFFAOYSA-N 406.357 5.690 0 50 HKAA Cc1cc(CN(C)Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)on1 19229287 LFRFZRCIBFTEAE-UHFFFAOYSA-N 410.880 5.260 0 50 HKAA FC(F)(F)c1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3ncnn32)cc1 100716269 LEIIWPITSNGMAF-INIZCTEOSA-N 421.220 5.115 0 50 HKAA O=C(c1csc(Cc2ccccc2)n1)N1CCCC[C@@H]1CCc1cccc(O)c1 1506409469 HOOVXMWAWODOBT-HXUWFJFHSA-N 406.551 5.067 0 50 HKAA Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)Nc2cccc(C)c2)cc1 951614 HAGVKBVXXGMRGH-PXLXIMEGSA-N 404.897 5.366 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CC[C@H](C)C3)cc1 953698 OUQKVOCGGKNJEW-HNNXBMFYSA-N 420.534 5.386 0 50 HKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cc2ccccc2o1 2056931 CMFRXILTYQFMMN-UHFFFAOYSA-N 404.878 6.615 0 50 HKAA COc1ccc(CNC(=O)c2c(C)c(-c3cccc(Cl)c3)nc3ccccc23)cc1 2105580 OJSYJXTXTWPGCF-UHFFFAOYSA-N 416.908 5.802 0 50 HKAA C[C@H]1CCCN(C(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)C1 2825126 MYUKWBYZOWSJLQ-ZETCQYMHSA-N 405.536 5.591 0 50 HKAA Clc1ccc(N2C[C@H](c3ccc(Cl)cc3Cl)C(c3cccs3)=N2)cc1 4010721 QORIIKSYCJRTGM-MRXNPFEDSA-N 407.753 6.716 0 50 HKAA C[C@@H]1C[C@@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 4046270 IBRITAIXYVAHTQ-OPAMFIHVSA-N 412.942 5.481 0 50 HKAA CCOC(=O)CCc1c(C)c2cc(Cl)c(OCc3ccccc3C)cc2oc1=O 5041547 MZZXPWCOZDCJBG-UHFFFAOYSA-N 414.885 5.138 0 50 HKAA C/C(NCc1ccccc1)=C1/C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21 5194411 NRDXGHMEMPYASM-QNGOZBTKSA-N 409.316 6.193 0 50 HKAA O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)c1ccc2oc3ccccc3c2c1 6481550 XNAVULYKUJJCFJ-UHFFFAOYSA-N 414.486 5.373 0 50 HKAA CC1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1 8682313 BUNFITXBCODEJZ-UHFFFAOYSA-N 422.959 5.126 0 50 HKAA Cc1ccc(C)c(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c1 9207980 RTZNFVFZOCQJMR-UHFFFAOYSA-N 417.328 5.560 0 50 HKAA O=C(c1ccc(Cl)cc1)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 12718560 QKMXJQPMGZOVBW-LJQANCHMSA-N 407.901 5.017 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@H](c1cccs1)O2 13036346 UEPOEYRNQWQBCY-KDOFPFPSSA-N 417.353 5.814 0 50 HKAA Cc1ccc2c(C)c(C(=O)N3CCC([C@H](O)CCc4ccccc4)CC3)oc2c1C 15078916 BZNZYEMHRVSDGS-HSZRJFAPSA-N 405.538 5.204 0 50 HKAA COc1cc2c(cc1NC(=S)Nc1ccc(Cl)c(Cl)c1)oc1ccccc12 16361000 XCBCOMNBDUWBSH-UHFFFAOYSA-N 417.317 6.710 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3c2ccncc2)cc1 25782381 UIUHDAFCHYHAAU-TZIWHRDSSA-N 414.267 5.770 0 50 HKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CNc1ccc2c(c1)CCCC(=O)N2 1875322908 MYFIUWNQVIFXMY-UHFFFAOYSA-N 415.415 5.556 0 50 HKAA CC1(C)CC[C@H](NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)c2ccccc21 1875343203 UHZZQPVNXUUTPT-QFIPXVFZSA-N 405.925 6.255 0 50 HKAA Cc1cccc(CN(C(=O)c2cccc(Oc3ccccc3)c2)[C@H](C(=O)O)C(C)C)c1 1875343663 QBFJBJILWRSSND-DEOSSOPVSA-N 417.505 5.539 0 50 HKAA CC1(C)C[C@H](O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)cccc2O1 1875359356 BAZRXTJTLQPUTJ-IBGZPJMESA-N 414.423 5.944 0 50 HKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)c1cccs1)c1cccs1 652101 OYZZSMQLKPGOQM-UHFFFAOYSA-N 404.516 5.981 0 50 HKAA O=c1nc(N2CCCCC2)ccn1-c1nc(-c2ccccc2)sc1-c1ccccc1 841943 WZLILRDEXSZNJX-UHFFFAOYSA-N 414.534 5.013 0 50 HKAA Clc1ccc(-n2c(SCc3cccc(Cl)c3)nnc2-c2ccncc2)cc1 1242164 FKNVWVNUNCHUNV-UHFFFAOYSA-N 413.333 5.928 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1sc2ccccc2c1Cl 1748003 YGIHQKGPQYQXFR-UHFFFAOYSA-N 420.946 7.084 0 50 HKAA COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(OC(C)C)cc1 2088255 MCQRSSHGNXRBMN-UHFFFAOYSA-N 413.470 5.380 0 50 HKAA Cc1ccccc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 3003828 NLYOYDYGXWZBSV-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA Clc1ccc(C2=CSc3nc(-c4ccccc4)c(Br)n3N2)cc1 5298016 VFRBYDGRAYRQIP-UHFFFAOYSA-N 404.720 5.614 0 50 HKAA Cc1ccc(C)c(NC(=O)c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)c1 6189871 ONIGDYJSXUWMRX-UHFFFAOYSA-N 412.577 6.010 0 50 HKAA CCOc1cc2c(cc1OCC)[C@@H](c1cccc(Oc3ccccc3)c1)CC(=O)N2 7342063 ZHRPKAYYSXGPLK-HXUWFJFHSA-N 403.478 5.750 0 50 HKAA CC(C)c1cc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)c(F)c3)C2)no1 12570550 NKJCRTCBRZFFPH-LJQANCHMSA-N 420.484 5.339 0 50 HKAA Cc1ccc(-n2cc(CN[C@@H](C)c3csc(C)n3)c(-c3cccc(C)c3)n2)cc1 14968662 RKLYGEWZKXRUOP-SFHVURJKSA-N 402.567 5.772 0 50 HKAA CN(C)Cc1ccc([C@H]2CCCN2C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1 952962499 CDRMWYZIHNZGSM-RUZDIDTESA-N 402.513 5.532 0 50 HKAA COc1cccc2ccc(-c3nc([C@@H](C)OC)nn3-c3c(C)cc(C)cc3C)nc12 1875348998 JRPYXNYKMUTXCT-QGZVFWFLSA-N 402.498 5.124 0 50 HKAA COc1cc(NC(=O)C2CCCCC2)c(C(=O)OC[C@H]2CCC(C)(C)C2)cc1OC 1875357618 OHRGHEPFUYESCV-INIZCTEOSA-N 417.546 5.206 0 50 HKAA O=c1[nH]c(SC[C@H](O)c2ccc(Cl)c(Cl)c2)nc2sc3ccccc3c12 643780 JRAVRLQYPBZCSA-ZDUSSCGKSA-N 423.346 5.270 0 50 HKAA O=C(CCCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 670579 FJUGKSJSEIHTJC-UHFFFAOYSA-N 420.123 6.048 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 820598 OYOPSTVUIPXSFP-UHFFFAOYSA-N 422.868 5.021 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2F)n1-c1ccccc1)CCC3 1895585 IKPVJVPIVRXZOF-UHFFFAOYSA-N 408.523 5.367 0 50 HKAA CCCCc1cc(=O)oc2cc(OCc3cc4c(cc3Cl)OCO4)c(Cl)cc12 2314038 JLFPQTYWSFCUBV-UHFFFAOYSA-N 421.276 5.750 0 50 HKAA Cc1sc(N(C(=O)Cc2ccccc2)c2cccc(Cl)c2)nc1-c1ccccc1 2839008 DQELWQXBGIGJJY-UHFFFAOYSA-N 418.949 6.679 0 50 HKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)cc1 2953553 WUXYEAGZVHCEDQ-UHFFFAOYSA-N 400.478 6.153 0 50 HKAA CC(=O)c1sc(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(C(C)C)cc2)nc1C 4380761 OPYOXYCOFVDWNH-JOCHJYFZSA-N 421.541 6.272 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(Cl)c2)sc2c1CCCCCC2 6595179 XVIMPEJNAGXUPG-UHFFFAOYSA-N 423.003 6.046 0 50 HKAA Cc1nc(-c2ccc(F)cc2)sc1CCNC(=O)c1ccccc1C(F)(F)F 8609284 RSEBFKRCXZDNJH-UHFFFAOYSA-N 408.420 5.249 0 50 HKAA c1ccc(Nc2ccc3c(c2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1 114581938 JWTJIFMXLBCLPV-UHFFFAOYSA-N 409.532 7.793 0 50 HKAA CCCC[Sn](CCCC)(CCCC)COCc1ccccc1 195943370 FUDSEWOJLUGPJL-UHFFFAOYSA-N 411.218 6.592 0 50 HKAA 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 1857524389 WQLVFSAGQJTQCK-XAIUJEHFSA-N 414.630 5.714 0 50 HKAA CC[C@H]1CC[C@H]([C@H]2CC[C@@H](c3ccc(-c4cc(F)c(F)c(F)c4)cc3)CC2)CC1 1857777617 ZLIZIVXWHBEWMW-HKJRMUSSSA-N 400.528 8.261 0 50 HKAA Cc1ccc([C@@H](Cc2ccccc2)NC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cc1C 1875353079 VYMXSMCBMBTIAL-YADARESESA-N 412.537 5.524 0 50 HKAA O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(Br)c1 991241 RPXKZHHXLTXJHR-UHFFFAOYSA-N 405.251 5.279 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)Nc1ccccc1)CC2 1135541 PQTJMSKBSWXIJM-HSZRJFAPSA-N 404.535 5.048 0 50 HKAA CCCC(=O)Nc1cccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)c1 1150911 PYONQULTTOUFTB-UHFFFAOYSA-N 415.704 5.403 0 50 HKAA CC(=O)c1cccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)c1 1773025 INLXLBWHSMGPKW-UHFFFAOYSA-N 408.288 6.550 0 50 HKAA Cc1nn(Cc2cccc(Cl)c2)c(C)c1NC(=O)c1ccc(Cl)cc1Cl 2797703 AXAIKGYMMQDETR-UHFFFAOYSA-N 408.716 5.761 0 50 HKAA CCC(=O)N(c1nc(-c2ccc(C)cc2)c(C)s1)c1ccc(Cl)cc1Cl 2838786 VSZCDFMJARABBG-UHFFFAOYSA-N 405.350 6.808 0 50 HKAA O=P(Nc1cccc(F)c1)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1 2963513 SANCFAWCTAHJKV-UHFFFAOYSA-N 412.184 6.811 0 50 HKAA Cc1ccc2nc(-c3cc(NC(=O)COc4cccc(C)c4C)ccc3Cl)oc2c1 2978371 BZLBITHWUBPBQF-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA O=C(c1csc2c1CCCC2)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 12435017 RYHUMSLGCKWWQX-DEOSSOPVSA-N 413.546 5.291 0 50 HKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cnn(C(C)C)c2)c(F)c1 20599017 RNHXNUDSLCTLPZ-RUZDIDTESA-N 418.516 5.241 0 50 HKAA Cc1cc(C)nc(CNCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)n1 20865989 LTJPFMPAPVACFS-UHFFFAOYSA-N 421.907 5.028 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCN(CC)CC3)c3ccc(Cl)c(C)c3n2)cc1 55057211 SQDUAGQPHAUEHU-UHFFFAOYSA-N 421.972 5.204 0 50 HKAA Cn1cc(CCCC(=O)N2CCCC[C@H]2c2nc3ccccc3[nH]2)c2ccccc21 252490717 KZNKWURQNHRKKO-QHCPKHFHSA-N 400.526 5.131 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@]12C 257348065 AYXDXVGGAIDTQI-YRLQIATKSA-N 402.663 6.792 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1 263616704 KCUOKEVSVRWGAV-LJQANCHMSA-N 409.917 5.665 0 50 HKAA O=c1c2c(-c3ccc(Br)cc3)csc2ncn1Cc1ccccc1F 955646 RCCKSYWJVTYHCQ-UHFFFAOYSA-N 415.287 5.075 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)cc1 1160694 CPJLIONSKIUSKJ-UHFFFAOYSA-N 424.305 5.646 0 50 HKAA COc1ccc(-c2sc(NC(=O)c3ccc(F)cc3)nc2-c2ccccc2)cc1 1172670 DCMLXQQURZWSMA-UHFFFAOYSA-N 404.466 5.877 0 50 HKAA CC1(C)C[C@H](n2c(=S)[nH]c3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)CCO1 1792777 DSAVXXSXNFGQRS-QGZVFWFLSA-N 410.583 5.461 0 50 HKAA CC(C)(C)OC(=O)n1cc(Br)c2cc(OCc3ccccc3)ccc21 2563786 NHBAORGFRKXFIJ-UHFFFAOYSA-N 402.288 5.766 0 50 HKAA FC(F)(F)c1ccccc1NC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1 2854579 RGVRIBXPDROESJ-UHFFFAOYSA-N 410.852 5.413 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccccc1F 2979454 JUQAVUSOXSYDOD-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3)nc2c1 2979773 CRHBPTHSUHXNRQ-UHFFFAOYSA-N 415.518 5.492 0 50 HKAA Cc1ccc(-c2ccc(/C=C3\SC(=N)N(c4nccs4)C3=O)o2)cc1Cl 4451448 AGBZKIWEVKWFMF-KTVYXKAUSA-N 401.900 5.421 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2Cl)c1SC1=NCCS1 5062091 VCIUYHIOGGOTBX-UHFFFAOYSA-N 407.347 5.697 0 50 HKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC2)c1 16662646 PZRMNEDBQOIBLK-UHFFFAOYSA-N 420.862 5.941 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 20599504 FJRATHPFRMQXCB-JOCHJYFZSA-N 408.908 5.150 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)[C@H](C)Oc2ccc(F)cc2Cl)cc1C 822816001 XLVIRHMXWIFBOS-AWEZNQCLSA-N 406.885 5.322 0 50 HKAA CC(C)c1noc(C2CCN(C(=O)Nc3ccc4c(c3)Cc3ccccc3-4)CC2)n1 827916217 MCPZFLDHPWGHNP-UHFFFAOYSA-N 402.498 5.176 0 50 HKAA O=C(Nc1cccc(OCCN2CCCCC2)c1)c1cc2ccccc2n1CC1CC1 1875357188 WIZUMABQSGAMCE-UHFFFAOYSA-N 417.553 5.168 0 50 HKAA c1ccc(Oc2ccc(OCCN3C[C@@H]4CCCCN4c4ccccc43)cc2)cc1 1875361426 RZNWWPYGHMMDSM-NRFANRHFSA-N 400.522 5.737 0 50 HKAA O=C(N[C@@H](c1ccccc1)[C@H]1CCCc2ccccc21)c1cnoc1Cc1ccccc1 2325825690 ZIXGKIUZIZEFHM-IGKIAQTJSA-N 422.528 5.857 0 50 HKAA CSc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1SC 625572 FTXHWDZTYUFCKN-UHFFFAOYSA-N 408.548 5.635 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3ccc(F)cc3F)c3ccccc3n2)c1 648218 KCUPPIJEJBXZNG-UHFFFAOYSA-N 420.415 5.450 0 50 HKAA C[C@@H]1CCc2c(sc(NC(=O)c3sc4ccccc4c3Cl)c2C(N)=O)C1 669074 UHKCDEUGWLHCAH-SECBINFHSA-N 404.944 5.092 0 50 HKAA CCOC(=O)c1c(NC(=O)c2sc3cc(OC)ccc3c2Cl)sc(C)c1C 703417 YPTAQRPZGBDMJO-UHFFFAOYSA-N 423.943 5.671 0 50 HKAA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1sc2ccccc2c1Cl 722923 IRSNYUHBAWFJQG-UHFFFAOYSA-N 404.882 5.541 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Br)o1 1109851 NWXJYIVIBMTGCM-UHFFFAOYSA-N 417.225 5.304 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1 1148488 QGWNAQJEJWYLOQ-UHFFFAOYSA-N 407.326 5.003 0 50 HKAA COc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1OC 1175388 XGAWGZUFGZIIET-UHFFFAOYSA-N 421.497 5.383 0 50 HKAA Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2SCC(=O)N2Cc2ccccc2)o1 1189039 QFGUMVBMVJRYGI-XMMPIXPASA-N 415.518 5.215 0 50 HKAA COc1cccc(-n2c(SC)nc3c(c2=O)C2(CCCCC2)Cc2ccccc2-3)c1 1786136 FURKQMUSVUSYBJ-UHFFFAOYSA-N 418.562 5.388 0 50 HKAA biogenic CC(=O)Nc1ccc(Nc2c3c(nc4c(-c5ccccc5)c(C)nn24)CCCC3)cc1 2237269 QHWFKNQEFPLVHC-UHFFFAOYSA-N 411.509 5.286 0 50 HKAA Brc1ccc(-c2noc(CC(c3ccccc3)c3ccccc3)n2)cc1 2823576 IFMVIWPGUQDDAM-UHFFFAOYSA-N 405.295 5.874 0 50 HKAA CCN(CC)c1ccc(NC(=O)c2cccc3c(Br)cccc23)c(C)c1 2858287 ZOEDKPYJDYQWGA-UHFFFAOYSA-N 411.343 6.009 0 50 HKAA O=C(CCc1nc(-c2ccccc2)c(-c2ccccc2)o1)OCc1ccc(Cl)cc1 2886395 CATLBKSNUTVLCZ-UHFFFAOYSA-N 417.892 6.338 0 50 HKAA aggregator Cc1ccccc1C(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl 2946726 FRGZJCHOWWWVQU-UHFFFAOYSA-N 404.897 6.832 0 50 HKAA Brc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4)=NN32)cc1 4743557 MDNLCJQJOKTISX-RBBKRZOGSA-N 405.295 5.691 0 50 HKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1ccccc1Cl 4754634 TYLCUCYQELQTJC-UNOMPAQXSA-N 417.914 5.374 0 50 HKAA COc1ccc(CC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1OC 5073278 CHFBOJDMZADZOR-UHFFFAOYSA-N 404.491 5.162 0 50 HKAA Cc1csc([C@@H](C)CNC(=O)Nc2cc(C(F)(F)F)ccc2Br)n1 225522394 JAMNGIZFSMVROJ-QMMMGPOBSA-N 422.270 5.158 0 50 HKAA CC(=O)c1c(C)nc2sc(C(=O)c3ccccc3)c(N)c2c1/C=C/c1ccccc1 951723490 UUKFVRTYHFGNNR-BUHFOSPRSA-N 412.514 5.791 0 50 HKAA COc1cc(CNc2nccs2)cc(Br)c1OCc1ccc(F)cc1 679106 FJIMWUOQVUYAKD-UHFFFAOYSA-N 423.307 5.244 0 50 HKAA CC(=O)Nc1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 911905 MXWBQKFJHQWHSE-UHFFFAOYSA-N 401.900 5.375 0 50 HKAA Cc1c(NC(=O)c2ccc(OCC(C)C)cc2)cccc1-c1nc2ccccc2o1 1206694 ZMONQXJVIGNODP-UHFFFAOYSA-N 400.478 6.090 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(Br)o1 1207844 OFJPBTSRRKDKSS-UHFFFAOYSA-N 415.268 5.277 0 50 HKAA Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1 1693933 LLPMAOBOEQFPRE-UHFFFAOYSA-N 410.450 7.182 0 50 HKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3)s2)cc1 2828070 ZZUYFSFQTPFVJF-UHFFFAOYSA-N 400.935 5.724 0 50 HKAA CCN(CC)c1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1 2852932 VRGYFUCCLJOXII-UHFFFAOYSA-N 412.784 5.758 0 50 HKAA CCCOc1ccccc1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 4748547 ZPFZKPYHFRPBAR-UHFFFAOYSA-N 403.504 5.011 0 50 HKAA CCOC(=O)CCc1ccc(CCCCc2ccc(CCC(=O)OCC)cc2)cc1 4788029 LPIFPTSPIGKWJQ-UHFFFAOYSA-N 410.554 5.243 0 50 HKAA Cc1nc(-c2cccc(NC(=O)c3c(-c4ccccc4Cl)noc3C)c2)cs1 4867576 IVFJRBVNPLHACY-UHFFFAOYSA-N 409.898 5.988 0 50 HKAA Cc1cc(C)n(CCCNC(=O)c2cc(-c3ccccc3)nc3ccc(Cl)cc23)n1 6826157 ISHPUJDLVZJASO-UHFFFAOYSA-N 418.928 5.189 0 50 HKAA COc1ccc(CN(Cc2ccccn2)C(=O)c2cccc3ccccc23)cc1OC 12213810 KUQSRJGONQBXTP-UHFFFAOYSA-N 412.489 5.095 0 50 HKAA CCn1ncc(CN2CCC(C(=O)Nc3ccc(-c4cccc(C)c4)cc3)CC2)c1C 14967604 GVHOANAPXSSHDS-UHFFFAOYSA-N 416.569 5.038 0 50 HKAA COc1ccc(-c2c(C)s/c(=N/Cc3ccccc3)n2-c2ccc(C)cc2)cc1 100340731 IXNRQLFKCHSKJW-OCEACIFDSA-N 400.547 5.932 0 50 HKAA Cc1cccc(C(=O)N2N=C(c3ccco3)C[C@H]2c2ccccc2Br)c1 328596849 AVJQDWVLZVUDEN-IBGZPJMESA-N 409.283 5.342 0 50 HKAA CC[C@@H](C(=O)N(C)Cc1cccc(C(F)(F)F)c1)n1cc(C(C)=O)c2ccccc21 1506421374 HUELWQIFHFKAMQ-FQEVSTJZSA-N 416.443 5.472 0 50 HKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc2n[nH]cc2c1 1875273908 DXJKRRZSIYMKHU-UHFFFAOYSA-N 401.470 5.692 0 50 HKAA CN(Cc1c(F)cccc1F)C(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305771 HNUNIEVGBABOIO-KUHUBIRLSA-N 412.402 5.461 0 50 HKAA COc1ccc2cc(CN(C)C(=O)CNc3ccc(-c4ccccc4)c(C)c3)ccc2c1 1875351889 MQMMLZBRVQLWGJ-UHFFFAOYSA-N 424.544 5.894 0 50 HKAA Clc1ccc(Oc2ccc(-c3nc(-c4ccc5[nH]ccc5c4)no3)cc2)c(Cl)c1 2325878041 CHNAZKLFYNKHPA-UHFFFAOYSA-N 422.271 6.984 0 50 HKAA COc1cccc(C2(c3cccc(OC)c3)C[C@H]2C(=O)Nc2cccc3ccccc23)c1 708485 QCYCCTPJWSCCPT-VWLOTQADSA-N 423.512 5.802 0 50 HKAA COc1c(Cl)cc(Cl)cc1/C=C1\SC(=O)N(Cc2ccc(F)cc2)C1=O 1011117 OTANFZLDSQOYBN-CHHVJCJISA-N 412.269 5.378 0 50 HKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1120462 GFBNUDARCWOCIA-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA COc1ccc(NC(=O)c2c(NC(C)=O)sc3c2CC[C@H](C(C)(C)C)C3)cc1 1173561 PQDNWDXMXVVHTL-AWEZNQCLSA-N 400.544 5.118 0 50 HKAA C[C@H]1CCc2c(sc(NC(=O)CC(c3ccccc3)c3ccccc3)c2C(N)=O)C1 1198739 FEGCCZBWESCJJZ-INIZCTEOSA-N 418.562 5.133 0 50 HKAA Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)c4ccccc4)sc3c2)cc1 1207627 SUHMGCPJFOHNAE-UHFFFAOYSA-N 418.543 5.832 0 50 HKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Nc1cccc(Cl)c1 2736693 UIFIFVHQYSDAHD-UHFFFAOYSA-N 407.300 6.769 0 50 HKAA O=C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccc(Cl)cc1Cl 2946585 AOJBZNKDOCYHMJ-UHFFFAOYSA-N 423.679 5.851 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1OC 4366804 NCAORIQGIQUYGN-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2csc(C)n2)c(F)c1 11661806 XPSIXTYTPLUZRE-UHFFFAOYSA-N 422.529 5.084 0 50 HKAA Cc1c([C@H](C)NCc2c[nH]nc2-c2ccc(Cl)cc2)cnn1-c1cccc(F)c1 11819699 OGTMJULSRKGKGA-AWEZNQCLSA-N 409.896 5.214 0 50 HKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1 13330336 DYQRNEKTVDGNCW-UHFFFAOYSA-N 409.317 5.495 0 50 HKAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)cn1 14963162 OUIKAELWRNPNME-HSZRJFAPSA-N 400.551 5.136 0 50 HKAA Brc1ccc(-c2cs/c(=N/c3ccccc3)n2-c2ccccc2)cc1 100052954 LZAFNSUJEVXXHK-XTQSDGFTSA-N 407.336 6.201 0 50 HKAA O=C1[C@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 247753089 UQVFRDYSNFTPFB-NEWJYFPISA-N 415.920 5.807 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 253498058 KWVISVAMQJWJSZ-KMVSSOTPSA-N 413.646 5.287 0 50 HKAA Cc1cccc2[nH]cc(CCNC(=O)c3ccc4oc(Cc5ccccc5)nc4c3)c12 952876155 CUEDAXGCBUEGOJ-UHFFFAOYSA-N 409.489 5.181 0 50 HKAA Cc1ccc(C)c(-n2cnc3cc(C(=O)Nc4ccc(OC(F)F)cc4)ccc32)c1 1776002985 PCBKVULAFVQGLB-UHFFFAOYSA-N 407.420 5.496 0 50 HKAA O=C(N[C@H](c1cccc(Cl)c1)C1CCCCC1)c1nnc2c(F)cccc2c1O 2325843083 TZFPAFDCJKMMFS-SFHVURJKSA-N 413.880 5.179 0 50 HKAA CCN1C(=O)c2cccc3c(NC(=O)c4ccc(Oc5ccccc5)cc4)ccc1c23 1202066 JWWOPMRWZOJPOG-UHFFFAOYSA-N 408.457 5.865 0 50 HKAA O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 1212506 UCKADXNCYACTIW-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA O=C(Nc1cccc(NC(=O)c2cccc3ccccc23)n1)c1cccc2ccccc12 1233418 GLXWVZXOKXFBKY-UHFFFAOYSA-N 417.468 5.893 0 50 HKAA CCCOC(=O)[C@@H](CC)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1770170 MFEKCRFXQGZIDF-HXUWFJFHSA-N 410.466 5.313 0 50 HKAA O=C(Oc1ccccc1)c1ccc(Oc2ccc(C(=O)Oc3ccccc3)cc2)cc1 2029108 IGAMXLXXKPNRAC-UHFFFAOYSA-N 410.425 5.917 0 50 HKAA biogenic CCCCSc1nc2ccc(Br)cc2c(=O)n1-c1ccccc1OC 2866282 FPZYRNZEKFVYCO-UHFFFAOYSA-N 419.344 5.049 0 50 HKAA CC(C)OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2874865 ZZRAKSROJGTBON-UHFFFAOYSA-N 404.691 5.883 0 50 HKAA Clc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2)cc1 4201900 INFYAOPXWAMCGM-XZOQPEGZSA-N 412.880 5.144 0 50 HKAA CCc1cccc(C)c1NC(=O)COc1c(Cl)cc(Cl)c(Cl)c1Cl 4541973 WBVVBCDZXSIXHK-UHFFFAOYSA-N 407.124 6.189 0 50 HKAA CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2C(F)(F)F)C1 5916789 QSNVSJWBWPDXBF-GFCCVEGCSA-N 410.505 6.143 0 50 HKAA O=C1C[C@]2(c3ccccc31)c1ccccc1[C@]1(c3ccccc3)c3ccccc3C(=O)[C@@H]12 19926202 FYBGQGQDKPCNAS-NGDRWEMDSA-N 412.488 5.720 0 50 HKAA COc1ccc(C)cc1S(=O)(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 1859469029 KYHNBLVWAZIELC-UHFFFAOYSA-N 424.547 5.390 0 50 HKAA CC(=O)c1sc2nc(-c3ccc(Cl)cc3Cl)cc(C(F)(F)F)c2c1N 663818 KPKDAZVTYLTECT-UHFFFAOYSA-N 405.228 6.074 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 674004 SIABTAMXNQQKNO-WBVHZDCISA-N 420.822 5.449 0 50 HKAA CCN1C(=O)c2cccc3c(NC(=O)c4ccc(C(=O)c5ccccc5)cc4)ccc1c23 947131 APZLETJVMJMULQ-UHFFFAOYSA-N 420.468 5.303 0 50 HKAA O=C(CSc1nnc(Cc2ccccc2)o1)c1ccc(Oc2ccccc2)cc1 1111218 GKEQTLZRZGDBDZ-UHFFFAOYSA-N 402.475 5.428 0 50 HKAA Cc1ccc(S[C@@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1 1137682 PAOTYCVTPMADLF-OAQYLSRUSA-N 414.486 5.227 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCCC2 2062096 ZGQJQSHWKKJWIJ-UHFFFAOYSA-N 404.535 5.830 0 50 HKAA O=C(CSc1nc2ccccc2s1)Nc1ccc(/C=C/c2ccccc2)cc1 2085410 RFVKNQWAMFXISH-ZHACJKMWSA-N 402.544 6.198 0 50 HKAA O=C(Nc1cccc(Cl)c1)c1cccc(NC(=O)C(C(F)(F)F)C(F)(F)F)c1 2192089 ODXPKPUTMSUIEG-UHFFFAOYSA-N 424.728 5.272 0 50 HKAA CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2386791 IOWMKBFJCNLRTC-XWXSNNQWSA-N 402.663 6.360 0 50 HKAA endogenous,in-man Cc1ccc2c(c1)c1c3n2CCCN(Cc2cccc(Oc4ccccc4)c2)[C@H]3CCC1 2928802 IAYPABUVDFJRGX-NDEPHWFRSA-N 422.572 7.025 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4Br)cc3)oc2c1 4820415 KGJVLJKIBTZEBN-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA CCn1c(Cc2ccccc2)nnc1SCc1csc(-c2ccc(C)cc2)n1 9663547 JZZLESNYICSKRW-UHFFFAOYSA-N 406.580 5.613 0 50 HKAA Cc1cc(C)n(-c2ccc(F)cc2CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)n1 12386655 VALJGBKVJNNNIE-KRWDZBQOSA-N 421.495 5.112 0 50 HKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1cccc(C(F)(F)F)c1 13331252 FGVUQKOGDJNUSR-UHFFFAOYSA-N 406.383 5.350 0 50 HKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 17091274 YIVRIOGHOSRUPV-UHFFFAOYSA-N 417.940 5.649 0 50 HKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(C)c(C)c3)nc21 20605067 ZFAPROYXNWAJFQ-UHFFFAOYSA-N 417.431 5.174 0 50 HKAA CC1(C)C=C(CN2CCc3ccccc3C2)c2ccccc2N1C(=O)c1ccccc1 169681478 WSRARBWLKLAVQZ-UHFFFAOYSA-N 408.545 5.567 0 50 HKAA O=C(Nc1ccccc1)Nc1cccc(NC(=O)[C@H]2CCOc3ccc(Cl)cc32)c1 952846276 UYAIGARGQCWIFJ-IBGZPJMESA-N 421.884 5.489 0 50 HKAA O=C(NCCc1csc(-c2ccccc2)n1)c1cc(C(F)(F)F)ccc1Cl 1875316531 XSPAYESTEHRBQV-UHFFFAOYSA-N 410.848 5.455 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 882123 MFSYFHUMFWOSKM-UHFFFAOYSA-N 423.925 5.028 0 50 HKAA aggregator CCOc1ccc2oc(-c3ccccc3)c(C(=O)NCCc3c[nH]c4ccccc34)c2c1 1155669 ZAVYMYGSMLMCSW-UHFFFAOYSA-N 424.500 5.952 0 50 HKAA CCCC(CCC)C(=O)N1c2ccc(OC)cc2-c2c(ssc2=S)C1(C)C 2207159 YMNOZLGCTJTMPY-UHFFFAOYSA-N 421.653 7.013 0 50 HKAA CCCCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2229955 HOUGNDNMDRSVPR-UHFFFAOYSA-N 422.638 6.676 0 50 HKAA biogenic COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1C 2887675 ZQNPXMJSQRMDJR-UHFFFAOYSA-N 424.525 6.686 0 50 HKAA CCc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2978234 MPOGOTQKAHMLAR-UHFFFAOYSA-N 423.325 5.630 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(F)c2)c(OC)c1 4587482 CZTRGYISBUPDJZ-QFIPXVFZSA-N 410.876 5.852 0 50 HKAA O=C(Nc1cccc(C(=O)Nc2nnc(C3CCCCC3)s2)c1)c1ccccc1 4691111 QRXLIPAVWDBGBI-UHFFFAOYSA-N 406.511 5.090 0 50 HKAA COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccc(Cl)cc23)cc1OC 6425239 PRFQKXSVVZVQLR-UHFFFAOYSA-N 419.868 5.220 0 50 HKAA Cc1ccc(-n2cc(CNCc3cc(C(C)C)no3)c(-c3cccc(C)c3)n2)cc1 12570781 QPGBNPSQHUXFKE-UHFFFAOYSA-N 400.526 5.557 0 50 HKAA Clc1ccccc1-c1cncnc1[C@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 14991764 YETVPPGODLWSKA-IBGZPJMESA-N 405.929 5.112 0 50 HKAA O=C(Nc1ccc2c(c1)nc1n2CCN(C2CCCCC2)C1)c1ccccc1Cl 55236072 QPEGYIVVKWCUBP-UHFFFAOYSA-N 408.933 5.090 0 50 HKAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)c1C 100502729 KELPOJPJNQMGFZ-DXQXWHQDSA-N 407.513 5.546 0 50 HKAA CC(=O)O[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl 254698991 DOSRQPWOVOSXQH-GIRSHDDLSA-N 424.966 5.036 0 50 HKAA COc1ccc(-c2nc(CSc3nccn3-c3ccc(C(C)C)cc3)co2)cc1 1875257634 GITUXBDNGRCVRJ-UHFFFAOYSA-N 405.523 5.952 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1noc(-c2ccccc2F)n1 2325852581 LMVMUCXTRKKTSJ-UHFFFAOYSA-N 402.381 5.061 0 50 HKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1 1179385 NPKATEPWDBNSHQ-UHFFFAOYSA-N 416.934 5.712 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccc(Cl)cc4)c3)nc2c1 1205828 ROQIWGNIFSJMLO-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA COc1cc(NC(=O)c2cccc3c(Cl)cccc23)ccc1NC(=O)c1ccco1 2890787 CERWDXSZPMOJHT-UHFFFAOYSA-N 420.852 5.599 0 50 HKAA Cc1ccc(CCc2ccc(CCc3ccc(CCc4ccc(C)cc4)cc3)cc2)cc1 3136856 AITIPAQEXBWBNG-UHFFFAOYSA-N 418.624 7.659 0 50 HKAA Cc1ccc(C)c(NC2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 5616093 IRAMVOUQVQWORO-INIZCTEOSA-N 422.337 5.049 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(C)c2)sc2c1CCCCCC2 5948050 XJRYZGCNPIRHQE-UHFFFAOYSA-N 402.585 5.701 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@H](C)c2csc(C)n2)c(F)c1 11771574 AFOJIGABYCKKQH-OAHLLOKOSA-N 422.529 5.303 0 50 HKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc4ccccc4c3)C2)c1 11965263 CKRLGFHJBQIADF-RUZDIDTESA-N 421.544 5.933 0 50 HKAA Cc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)cc1Cl 13330354 IAYQAGYBYVXJCH-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA O=C(NCc1cnc2ccccc2c1)c1cc(C(c2ccccc2)c2ccccc2)no1 14879960 DGFPAVKWQPTQOT-UHFFFAOYSA-N 419.484 5.333 0 50 HKAA Cc1oc(-c2cccc(F)c2F)nc1CN1CCC(Oc2ccccc2F)CC1 15063506 DBDICLVUQWXGEZ-UHFFFAOYSA-N 402.416 5.111 0 50 HKAA Cc1sc2ncnc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c2c1C 20137426 GIKXFPSMVAEOAI-UHFFFAOYSA-N 414.578 5.220 0 50 HKAA Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(OCc2ccccc2)cc1 25539656 BOXUAKXRCQPJSK-NTCAYCPXSA-N 422.322 5.988 0 50 HKAA CCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 100658323 JFHQVTOSAMXCTR-UHFFFAOYSA-N 419.308 5.456 0 50 HKAA CC(C)C(=O)Nc1cccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 2425897 DBMBRMYBPQUCRM-UHFFFAOYSA-N 407.322 6.055 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccc(Cl)cc3)c3ccccc3n2)cc1C 2788994 PBBFUQKFOXISAC-SFHVURJKSA-N 414.936 6.663 0 50 HKAA O=C(COc1ccccc1Cl)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 4811204 UOGHDVPBOGEYPG-UHFFFAOYSA-N 413.260 5.819 0 50 HKAA C[C@H](NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 12383861 SHYFJJBCHMDBQC-SFHVURJKSA-N 413.546 5.713 0 50 HKAA COc1ccc(OC)c(CN2CCOc3c(cc(-c4ccc(C)cc4)cc3OC)C2)c1 55226976 IJXQCJHSAVASMI-UHFFFAOYSA-N 419.521 5.082 0 50 HKAA CCn1nccc1CCSc1nnc(-c2ccccc2Cl)n1Cc1ccccc1 242339211 ZFZPFRCRILJGMX-UHFFFAOYSA-N 423.973 5.198 0 50 HKAA C[C@H](NC(=O)CN1CCc2sccc2[C@H]1c1cccs1)c1cc2ccccc2o1 248381407 SZFCEKCSMKSNRQ-WNSKOXEYSA-N 422.575 5.381 0 50 HKAA Cc1cc(N2CCC3(CC2)C[C@H](O)C[C@H](C(C)(C)C)O3)nc2ccc(Cl)cc12 1857696620 JOJYUSINEIJICG-YLJYHZDGSA-N 402.966 5.122 0 50 HKAA Cc1ccccc1C1(c2nnc(COc3ccccc3Br)o2)CCCC1 1875336428 ZQXJOZPPJSFLBZ-UHFFFAOYSA-N 413.315 5.580 0 50 HKAA CCc1cccc(CC)c1NC(=O)COc1ccc(C(=O)Nc2ccc(F)cc2)cc1 954925 BFEJLLNXIDTSCF-UHFFFAOYSA-N 420.484 5.220 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccccc1F 1063876 SQHUJAJQOYPVIP-UHFFFAOYSA-N 403.482 5.614 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C)C2 1081633 QNVSIDXJERXLEK-OAHLLOKOSA-N 404.535 5.686 0 50 HKAA Cc1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)c1 1123697 HAKIEIFZEVPAJO-UHFFFAOYSA-N 421.305 5.394 0 50 HKAA Clc1ccccc1-c1cncnc1[C@@H]1CCCN(Cc2ccc3c(c2)CCO3)C1 14991762 YETVPPGODLWSKA-LJQANCHMSA-N 405.929 5.112 0 50 HKAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(SC)cc2)[nH]1 20777709 DWINTDLTOXHTEH-VWLOTQADSA-N 416.594 5.631 0 50 HKAA O=C(Nc1ccc(Nc2ccc(-n3cccn3)nn2)cc1)Nc1ccc2ccccc2c1 72115848 BPVFOBJFXFYGFZ-UHFFFAOYSA-N 421.464 5.203 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4cccs4)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 247512776 IUMXMODYAXVCHJ-XLIONFOSSA-N 419.308 6.436 0 50 HKAA CCc1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1 1775965129 FRFZUGUMNVMKRT-UHFFFAOYSA-N 424.349 5.540 0 50 HKAA CCCc1ccc(-c2csc(NC(=O)c3cc(C)on3)c2C(=O)OC(C)C)cc1 650047 XGQLUPVCEWKPID-UHFFFAOYSA-N 412.511 5.482 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc(OC)c(Cl)c4)ccc3o2)cc1 722659 DJWLZBTXJBWQGO-UHFFFAOYSA-N 406.869 5.972 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc(Br)o1 1069136 QBBCCSXSRTWQAW-UHFFFAOYSA-N 413.296 5.880 0 50 HKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1NC(=O)Nc1cccc(Cl)c1 1071420 ICNLAJXDNMYLKE-UHFFFAOYSA-N 415.280 6.281 0 50 HKAA O=C(CCCc1ccccc1)Nc1nc(-c2cccc(Br)c2)cs1 1114964 UKXQQBTWRDLAPT-UHFFFAOYSA-N 401.329 5.534 0 50 HKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3cccs3)ccc2N2CCCCC2)cc1 1138566 IISPNIKSVFRUCV-UHFFFAOYSA-N 419.550 5.551 0 50 HKAA O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1cccs1 1157885 ZOJRRNVEXKLXCI-UHFFFAOYSA-N 412.923 6.121 0 50 HKAA Cc1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(=O)OC(C)C)c1C 2764702 JHLXCVOASIHXHH-UHFFFAOYSA-N 421.518 5.806 0 50 HKAA CCOc1ccccc1NC(=O)c1c(C)c(-c2cccc(Cl)c2)nc2ccccc12 2765953 SCIZGRIDVCLHIN-UHFFFAOYSA-N 416.908 6.515 0 50 HKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 2948096 QSNPHIMDFOGRRL-UHFFFAOYSA-N 424.953 5.957 0 50 HKAA Cc1cc(C)c(OCC(=O)Nc2ccc(NC(=O)Cc3cccs3)c(C)c2)cc1C 4828008 ZVBNKUUFBJVIGT-UHFFFAOYSA-N 422.550 5.180 0 50 HKAA Cc1ccc(CNC(=O)c2cc(-c3ccccc3)nc3c(C)c(Cl)ccc23)cc1 6400621 CHIIWWFEJHCHNV-UHFFFAOYSA-N 400.909 6.102 0 50 HKAA Cc1ccnc(NC(=O)c2ccc(COc3c(Cl)cc(Cl)cc3Cl)o2)c1 6401964 UISJHCABAKPFPE-UHFFFAOYSA-N 411.672 5.775 0 50 HKAA Cc1c(F)cccc1NC(=O)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12 12372494 FNZRFMROOCIKFJ-UHFFFAOYSA-N 420.871 5.612 0 50 HKAA O=c1/c(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc3ccccc3n12 13590212 WTFFRDJLKHXGNU-VCHYOVAHSA-N 413.285 5.024 0 50 HKAA Cc1nn(C)cc1-c1cc(C(F)F)c2c(C)nn(Cc3cccc(Cl)c3)c2n1 20602765 JJGMSQREFPFHSQ-UHFFFAOYSA-N 401.848 5.088 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20605252 WMQCQNBRLHBKEN-UHFFFAOYSA-N 417.818 5.833 0 50 HKAA Cl/C(=C(/c1ccccc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1 95918068 GKUSQTYIFKVDAC-QPLCGJKRSA-N 403.953 6.317 0 50 HKAA CC(C)c1sc(Cl)nc1C(=O)N[C@@H](c1ccccc1)c1nc2ccccc2[nH]1 253411724 OZUUFTHFFHRQAJ-INIZCTEOSA-N 410.930 5.316 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCC(=O)O)[C@]4(C)CC[C@H]32)C1 253502135 JBALICPRCDQXRA-CZFPMVKYSA-N 416.602 5.998 0 50 HKAA CCC[C@@H](C)Cc1nc(-c2ccc(N3CCCCC3)cc2)nn1[C@@H](C)C(F)(F)F 1875348079 WFEJZIIXUYENGI-SJORKVTESA-N 408.512 6.037 0 50 HKAA Cc1ccc(CN(C)C)cc1NC(=O)c1ccccc1NCCc1ccc(Cl)cc1 1875355856 CICSMNZFTYQHMG-UHFFFAOYSA-N 421.972 5.617 0 50 HKAA COc1cccc(-c2nc3c(cnn3-c3ccccc3)c3cc(OC)c(OC)cc23)c1 689986 ITFIZPWRFHUKEO-UHFFFAOYSA-N 411.461 5.267 0 50 HKAA Cc1cc2ncn(C(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2cc1C 985306 JCJVKOMWHQRYJV-UHFFFAOYSA-N 400.265 5.612 0 50 HKAA C[C@@H](NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O)c1cccs1 1145995 DZQHJTBIGOAMEU-RXMQYKEDSA-N 413.109 5.551 0 50 HKAA CCCCOc1ccc(-c2cc(=O)oc(-c3cccc(Br)c3)n2)cc1 2847741 MVAYLFDSJKFABV-UHFFFAOYSA-N 400.272 5.310 0 50 HKAA COC(=O)c1sc2cc(NC(=S)N3CCc4ccccc4C3)ccc2c1Cl 2854631 IINRVHJXTDFRNH-UHFFFAOYSA-N 416.955 5.096 0 50 HKAA CCOc1cccc(C(=O)N[C@H](c2ccccc2)c2ccccc2Br)c1 2876288 RHLXRCHZBXIPOR-OAQYLSRUSA-N 410.311 5.367 0 50 HKAA O=C(NCCCn1c2ccccc2c2ccccc21)Nc1ccc(Cl)c(Cl)c1 4624050 LZYWZSIRXROTMZ-UHFFFAOYSA-N 412.320 6.313 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 4854162 KUEAZOQOMWJIED-FYYLOGMGSA-N 408.860 5.730 0 50 HKAA Clc1ccc2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1[C@@H](c1ccncc1)O2 5128786 RYRPNVYMOYEEGV-ILBGXUMGSA-N 411.892 6.131 0 50 HKAA O=C(CSc1nc(-c2ccccc2)n[nH]1)N1c2ccccc2CCc2ccccc21 5647829 WRLWKWKFMYMKPP-UHFFFAOYSA-N 412.518 5.027 0 50 HKAA CCS(=O)(=O)c1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 8598791 XYBXBICLAGUPIO-UHFFFAOYSA-N 422.531 5.009 0 50 HKAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2ccc(Oc3ncccn3)cc2)C1 11878765 DGMZCTVMWCETAL-JOCHJYFZSA-N 423.516 5.517 0 50 HKAA Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12027206 JWAULBXLOLXOMC-FQEVSTJZSA-N 409.848 5.045 0 50 HKAA CCOC(=O)[C@]1(Cc2ccccc2C)CCCN(C(=O)Nc2c(C)cccc2C)C1 12763565 UDYWZNSVFQXFBR-VWLOTQADSA-N 408.542 5.032 0 50 HKAA CC(=O)[C@@]12CCCC[C@H]1C[C@H]1[C@@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 12869731 YYJQALYDDZZWSF-ZLTXEPDNSA-N 400.603 5.335 0 50 HKAA biogenic FC(F)(F)c1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c1 14972057 AGIWAXVIVYJIPU-HSZRJFAPSA-N 424.470 5.421 0 50 HKAA CCn1cc(Cl)c(C(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)n1 17094155 MLDCEPZAPPDOII-MSXZJTTLSA-N 424.888 5.179 0 50 HKAA CC(C)c1csc(CN2CCC(C(=O)Nc3cccc(-c4ccco4)c3)CC2)n1 23339992 AGMSZBKHHZQYLW-UHFFFAOYSA-N 409.555 5.377 0 50 HKAA Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)O)[C@@H]1c1ccc(NC2CCCC2)cc1 168796198 CPWLRPFRPUSINR-REWPJTCUSA-N 424.516 5.167 0 50 HKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 257348581 HCSAGHQZCLFKJB-VIUFNMEASA-N 410.730 8.910 0 50 HKAA O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586303 SLCBLFQFHFPYCG-KRWDZBQOSA-N 402.881 5.523 0 50 HKAA biogenic CCOC(=O)/C=C/c1cc2c(cc1OC)N(C(=O)c1ccccc1)C(C)(C)C[C@H]2C 1740816403 FAKPNDNTZLFDGH-GZKZCVOOSA-N 407.510 5.204 0 50 HKAA Cc1ccc(-c2noc(-c3ccc(NC(=O)[C@H]4C[C@H]4c4cccs4)cc3)n2)s1 1857798707 ZXORRTZOGYLNOB-CVEARBPZSA-N 407.520 5.577 0 50 HKAA Cc1ccc(NC(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)cc1C 825538 WAGZHCOCOOVUNV-UHFFFAOYSA-N 410.399 5.284 0 50 HKAA Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccncc2)cc1 1049816 VUPGNLRMBKGLDC-UHFFFAOYSA-N 418.913 5.151 0 50 HKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1 1073442 BYVKIAXBQGWIGN-UHFFFAOYSA-N 421.544 5.700 0 50 HKAA COc1cccc(NC(=O)c2c(NC(=O)c3cccc(C)c3)sc3c2CCC3)c1 1122164 HKDHSBVYMNGADE-UHFFFAOYSA-N 406.507 5.058 0 50 HKAA CSc1cccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1 1130204 UIWNNRWJAVZFAK-UHFFFAOYSA-N 410.583 5.197 0 50 HKAA CC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 1141469 VLPCIWXUATTZRD-UHFFFAOYSA-N 406.825 5.326 0 50 HKAA O=C([C@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2F)CC1 1149091 FMADPVXRTFIHAS-HSZRJFAPSA-N 406.526 5.008 0 50 HKAA Cc1cccc(OCCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1798143 JHKKIVILJBVKBI-UHFFFAOYSA-N 404.897 5.494 0 50 HKAA CCCCc1cc2c(=O)c(-c3cc4ccccc4o3)coc2cc1OCC(=O)OC 1799840 MXDFHFQLHKKIKB-UHFFFAOYSA-N 406.434 5.101 0 50 HKAA biogenic CCN1/C(=C\C=C(C)\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21 1804202 JDXDZIKIOPUAKO-UHFFFAOYSA-N 405.612 6.642 0 50 HKAA CCc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 2542296 BLSZAHCACSVSKA-JWQCQUIFSA-N 424.479 5.192 0 50 HKAA 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@]12C 4104747 YMMFNKXZULYSOQ-UWZQBGKHSA-N 420.678 5.554 0 50 HKAA FC(F)(F)c1cc(CO[C@@H]2CCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1 6475812 FCDRFVCGMLUYPG-QZTJIDSGSA-N 403.366 5.734 0 50 HKAA biogenic COc1cc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)cc(Cl)c1O 15016219 UJASMGWZVGKARU-IIBYNOLFSA-N 412.898 5.358 0 50 HKAA Cc1ccc(CN2CCC(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)CC2)o1 20452840 WOLUZFDMTOFZEW-UHFFFAOYSA-N 415.493 5.247 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(C)cc1C)CC2 22023290 KIBIIUNWCPGPPH-SANMLTNESA-N 421.968 6.122 0 50 HKAA CC[C@@H]1CS/C(=N\c2ccc(Cl)c(Cl)c2)N1C(=O)C[C@@H]1C[C@H]2CC[C@H]1C2 251808190 OLHVXDZHFWULFC-DSWLANBJSA-N 411.398 6.161 0 50 HKAA CC(=O)[C@]12CCCC[C@H]1C[C@@H]1[C@H]3C[C@H](C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253498811 PATZWJFBWJISFP-HSWPURAJSA-N 402.619 5.126 0 50 HKAA biogenic O=C(N[C@@H](c1ccccc1)[C@@H]1CCCc2ccccc21)c1cnoc1Cc1ccccc1 2325825693 ZIXGKIUZIZEFHM-SQHAQQRYSA-N 422.528 5.857 0 50 HKAA Cc1cc(C)cc(N2C(=O)c3cccc4c(C(=O)c5ccccc5)ccc(c34)C2=O)c1 647356 GKULZHILYDOFBX-UHFFFAOYSA-N 405.453 5.488 0 50 HKAA Cc1ccc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Br)c1 673722 FITXIWFTOLGACC-UHFFFAOYSA-N 423.521 5.735 0 50 HKAA O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)Nc1cccc2ccccc12 696074 QWBHLPCITIFFFC-UHFFFAOYSA-N 423.538 5.049 0 50 HKAA COc1cc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)ccc1OCc1ccccc1 953849 AMJAQASXSUKBTL-OQLLNIDSSA-N 401.462 5.129 0 50 HKAA Cn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)cc1 1122457 JOUWHNBCOCTIEQ-UHFFFAOYSA-N 408.914 5.020 0 50 HKAA C[C@@H](C(=O)N(Cc1ccccc1)Cc1ccccc1)N1C(=O)c2cccc3cccc1c23 2877136 FIAYDCBIGHXHKI-FQEVSTJZSA-N 420.512 5.418 0 50 HKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3cc(Cl)cc(Cl)c3)c2C)cc1 2922424 KZPKAOSCOWTFSU-UHFFFAOYSA-N 421.327 7.078 0 50 HKAA Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1cccc(Cl)c1 13746474 VKVJYPBPMYGDLH-UHFFFAOYSA-N 422.735 6.178 0 50 HKAA Cc1cc(-n2ccnc2)ccc1CSc1nnc(Cc2cccs2)n1C1CC1 170613006 ZYBJBWNJALLZOM-UHFFFAOYSA-N 407.568 5.052 0 50 HKAA CN(C)Cc1ccc([C@H]2CCCCN2Cc2cc(CN3CCCCC3)cs2)cc1 1506405700 GSIKJJPOOZWHPV-RUZDIDTESA-N 411.659 5.523 0 50 HKAA Cc1ccc(Nc2cccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2)nc1 2325822693 JKIONHPOZXBTKO-UHFFFAOYSA-N 421.928 5.471 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1ccc(F)cc1)c1ccc(Cl)cc1Cl 1006386 MSOLPUOOPMUJTC-UHFFFAOYSA-N 403.240 5.637 0 50 HKAA Cc1cc(C)c(CSc2nnc(NC(=O)c3ccccc3Cl)s2)c(C)c1 1113901 ACICGCYHFTVRMX-UHFFFAOYSA-N 403.960 5.661 0 50 HKAA Cc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)c(C)c1 1154783 BEWFGFVTGDOAKV-UHFFFAOYSA-N 408.885 5.227 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3ncccc3o2)c1 1167078 BNTDEGMNHWUJEQ-UHFFFAOYSA-N 414.248 5.214 0 50 HKAA O=C(/C=C/c1ccccc1)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 1775110 IKRKBPXGTSKURP-JLHYYAGUSA-N 418.832 5.858 0 50 HKAA COc1ccc(CNCC[C@H](c2ccccc2)c2ccc(OC(C)C)cc2)cc1OC 1799509 ZWAQPQWYVAMZOD-RUZDIDTESA-N 419.565 5.803 0 50 HKAA biogenic C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1 2270322 NLSFUJIQIPAOBK-QVKFZJNVSA-N 411.332 6.586 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)COc1ccccc1 2350689 GABUINCYPYOIRR-UHFFFAOYSA-N 413.589 6.175 0 50 HKAA O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)c1sc2ccccc2c1Cl 2873575 DELNTIMIZWZSNW-UHFFFAOYSA-N 409.942 6.662 0 50 HKAA CCOC(=O)[C@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccccc1 2976914 ABZNNZPNAZMHGY-OAQYLSRUSA-N 412.869 5.008 0 50 HKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)Nc1cccc(Cl)c1 4542700 OBPVQWICCYZSHM-UHFFFAOYSA-N 404.691 5.934 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccc(Cl)cc2)c(OC)c1 5073943 LLPUTYNMXYVRCJ-JOCHJYFZSA-N 410.876 5.852 0 50 HKAA CC(C)CCN1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccco2)C2CC2)CC1 11871384 AFBLTUSYNUXAMY-DEOSSOPVSA-N 408.586 5.254 0 50 HKAA Cc1cccc(-n2cc(CN(C)[C@@H](C)c3nccs3)c(-c3cccc(F)c3)n2)c1 12707490 MONJGVHMCDTGHA-KRWDZBQOSA-N 406.530 5.636 0 50 HKAA Cc1ccc2c(c1)cc(CN[C@@H]1CCOC(C)(C)C1)c(=O)n2Cc1ccccc1Cl 15002835 CXGUEGOCSCJJQK-OAQYLSRUSA-N 424.972 5.059 0 50 HKAA Cc1cccc(N2CCN(Cc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)CC2)n1 15080551 CNBFAEIYOMUCIK-UHFFFAOYSA-N 424.548 5.343 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cc(C)ccc1C)CC2 19732587 KVDLACVFYYGXHT-AREMUKBSSA-N 421.968 6.122 0 50 HKAA 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 36371532 YGJKELZDRWFHOR-WQRMIHPQSA-N 404.679 6.584 0 50 HKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@@H](C)c2nc3ccccc3[nH]2)cc1 53523951 CDCMQHLUBOSQIL-SFHVURJKSA-N 422.532 5.946 0 50 HKAA Brc1c2ccccc2c(-c2ccccc2-c2ccccc2)c2ccccc12 144772245 NANUBXRTTQXXDS-UHFFFAOYSA-N 409.326 8.090 0 50 HKAA in-vitro O=C1[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 226392707 UZVJZEBIAJGTMG-IMJJTQAJSA-N 407.819 5.432 0 50 HKAA CCOc1ccc(C2=NN3[C@H](c4ccccc4C)Oc4ccccc4[C@H]3C2)cc1Cl 248122025 YBEJGCJYDDAMPR-RDGATRHJSA-N 418.924 6.289 0 50 HKAA CC(=O)O[C@H]1CC[C@@H](OC(C)=O)C[C@H]1C[C@@]1(C)[C@@H]2CCC=C(C)[C@]2(C)CC[C@H]1C 248332675 IZEANLPYPIOHKC-YPOWJLFHSA-N 404.591 5.839 0 50 HKAA Cc1nc(NC(=O)[C@@H]2C[C@@H]2c2cccs2)sc1-c1nc(-c2cccs2)no1 1857798677 WDPNBNZKMQYBOU-WDEREUQCSA-N 414.537 5.034 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccccc1Cl 725951 FZVBKTHURJKGCV-DYESRHJHSA-N 406.913 5.697 0 50 HKAA COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccccc3)ccc2c1=O 1130790 DUFCJTBQQGEFAI-UHFFFAOYSA-N 402.402 5.122 0 50 HKAA biogenic CC(C)COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCCC2)cc1 1133309 CAZTUEBDNROAGB-UHFFFAOYSA-N 403.526 5.200 0 50 HKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3cccc4ccccc34)n2)cc1 1158055 DFDPZFLXLBUDRW-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA COc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 1207402 FPBBRPSVWOGFQI-UHFFFAOYSA-N 408.841 5.174 0 50 HKAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@H](C(=O)OCC)[C@@H]1c1ccccc1 1233162 UJADVRXWVUZLCB-GOTSBHOMSA-N 419.521 5.147 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(C)c1 1864628 OIDNFLZJBXHBLF-UHFFFAOYSA-N 400.522 6.106 0 50 HKAA CC(C)(C)c1cc(C(=O)Oc2ccc(OCc3ccccc3)cc2)cc(C(C)(C)C)c1 2026343 LKKXLJVHIDZNFJ-UHFFFAOYSA-N 416.561 7.080 0 50 HKAA Cc1ccc(/C=C2/SC(=O)N(CNc3ccc(Br)cc3C)C2=O)cc1 2119395 FPYYPTMNCFMNNV-LICLKQGHSA-N 417.328 5.172 0 50 HKAA Cc1ccc(OCCSc2ccccc2)c(/C=C2/N=C(c3ccccc3)OC2=O)c1 2812516 HXLVGUKDHAKWBQ-OQKWZONESA-N 415.514 5.511 0 50 HKAA C[C@@H](NC(=O)C[C@H](c1ccccc1)c1cc(Br)ccc1O)c1ccccc1 2847267 LJURIXKRVNIXCD-OXQOHEQNSA-N 424.338 5.554 0 50 HKAA COc1ccc(C(=O)C[C@H](C(C)C)[C@@H](C=C(C)C)C(=O)c2ccc(OC)cc2)cc1 2883907 AONJIZKDDQFWRD-DNQXCXABSA-N 408.538 6.014 0 50 HKAA biogenic O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(Cl)c1 2979425 SSNKUFWZLXAQLK-UHFFFAOYSA-N 408.354 5.111 0 50 HKAA CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(Cc2ccccc2-c2ccco2)CC1 12074907 LFLXIFDCGKCJMS-NRFANRHFSA-N 411.542 5.051 0 50 HKAA CCOc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)c(OCC)c1 15009922 CAGRCJPGXVCSCF-ZDLGFXPLSA-N 403.887 5.378 0 50 HKAA CCOC(=O)Nc1sc(NC(=O)c2cccc(Cl)c2)nc1-c1ccc(C)cc1 170623749 OCSLZRRBEMWWPQ-UHFFFAOYSA-N 415.902 5.593 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257350550 YIGWOKYLCVPSEG-SOTRSXDLSA-N 404.679 6.439 0 50 HKAA O=C(c1cccc(COc2ccc(Br)cc2)c1)N1CCc2ccccc21 667698 PJIFTPPTQDFYQK-UHFFFAOYSA-N 408.295 5.231 0 50 HKAA COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)c4ccccc4)ccc23)cc1 1183726 PZVCQROWVGXYAW-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)c(Cl)c1 2132468 WFRSBQJESNGTBX-QMMMGPOBSA-N 423.521 5.815 0 50 HKAA Cc1cc(C)cc(OCc2ccc(-c3nc4c5c6c(sc5ncn4n3)CCC6)o2)c1 2787595 BNHAPFYAZXAWKR-UHFFFAOYSA-N 416.506 5.284 0 50 HKAA Cc1nnc(SCC(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)s1 2981156 FLJFVSRAZPSSTB-QHCPKHFHSA-N 423.607 5.460 0 50 HKAA Cc1ccc2nc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 4754578 YYUPLPJEJLXIGG-UHFFFAOYSA-N 403.532 5.399 0 50 HKAA CCc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)cc1 4923903 QOADQUZEFFQWBI-UHFFFAOYSA-N 424.997 5.738 0 50 HKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(Cl)cc1)O2 6048365 MMIWJINCWMWRSN-VWNXMTODSA-N 404.897 5.981 0 50 HKAA COc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cc1C 12159831 SXMRWMJNMVIPQU-UHFFFAOYSA-N 409.913 5.424 0 50 HKAA COc1cc([C@@H]2CCN(Cc3ccoc3)c3ccccc3S2)cc(OC)c1OC 15005910 TVUFFTCCOCQVMP-NRFANRHFSA-N 411.523 5.549 0 50 HKAA C(=C/c1ccccc1)\CN1CCN(CCOC(c2ccccc2)c2ccccc2)CC1 22454226 XFBDGHFDKJITGC-JLHYYAGUSA-N 412.577 5.124 0 50 HKAA in-vitro O=C(Nc1ccc(C(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 44124615 GGXNEXFNVQWJAL-UHFFFAOYSA-N 420.468 5.422 0 50 HKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)O[C@H](c1ccccc1)[C@H](C)c1ccccc1 101133499 YPMQXOFDCXSPCT-OFIGANFSSA-N 408.582 6.552 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)CC[C@@H](c4ccccc4)[C@H]3C2=O)c1C 230009277 UUOHHXXXBMIDST-PZXVYJQKSA-N 409.529 5.770 0 50 HKAA CC1=C(CC[C@@H](C)CO)O[C@H]2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 256426535 KIDQUNOGEXTBNB-RLPOKVMESA-N 414.630 5.618 0 50 HKAA Cc1cc(Br)cc(C(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)c1 392368670 FRTWVUGIAAVWOO-UHFFFAOYSA-N 409.255 5.412 0 50 HKAA CC(C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](Oc4ccccc4)CC[C@H]32)C1 1857795350 QGVHXFRFMBIZJE-FBGSTXJKSA-N 422.653 7.581 0 50 HKAA O=C(Nc1sc([C@H]2C[C@@H]2c2ccccc2)nc1-c1ccccc1)c1ccc(F)cc1 1857798768 AHYIEDSJPJQDDM-RTWAWAEBSA-N 414.505 6.473 0 50 HKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1cccs1 678033 BPYBYFWOCCPHHK-UHFFFAOYSA-N 412.923 6.121 0 50 HKAA Cc1nn(C(=O)COc2ccccc2Br)c(C)c1Sc1ccccc1 944598 RMXUZWLQRZLICS-UHFFFAOYSA-N 417.328 5.133 0 50 HKAA CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O 946430 IFDISHGROHLGPM-JOCHJYFZSA-N 406.526 5.193 0 50 HKAA CCOc1ccc(Br)cc1/C=C1\SC(=O)N(Cc2ccccc2)C1=O 1179807 ZBXFQOQJHWHEBJ-BOPFTXTBSA-N 418.312 5.084 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1C 2518448 NLNJOQDKPHNIMN-UHFFFAOYSA-N 414.534 5.282 0 50 HKAA CCc1ccc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OC(C)C)s1 2782999 RLPBSCSHXLTIFO-UHFFFAOYSA-N 413.564 6.165 0 50 HKAA CCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(Cl)c1)C2=O 5878764 JZWVDILOSJQOCB-UHFFFAOYSA-N 418.880 5.264 0 50 HKAA O=C1CC[C@H](CCNCc2ccc(Cl)cc2)N1Cc1cccc(C(F)(F)F)c1 12149312 WKMYOSDVORSWDN-LJQANCHMSA-N 410.867 5.030 0 50 HKAA C[C@H](NC(=O)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)c1ccncc1 13641251 JRWQHJICSNRRTH-HNNXBMFYSA-N 410.433 5.036 0 50 HKAA COc1ccc2ccccc2c1CN1CCOc2c(O)cc(-c3ccccn3)cc2C1 14998330 RRBVVTFBSISGOG-UHFFFAOYSA-N 412.489 5.011 0 50 HKAA COc1ccc(CN2CCCN(Cc3ccc(OC)cc3)C2c2ccc(F)cc2)cc1 19324613 USHWWZPHWCYABD-UHFFFAOYSA-N 420.528 5.250 0 50 HKAA Fc1ccc(F)c(-c2cn[nH]c2[C@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)c1 19792458 MHWZWDPCWAQUKW-LBPRGKRZSA-N 407.386 5.152 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)s1 20604471 VFIKMOGRJLMTLC-UHFFFAOYSA-N 421.875 6.497 0 50 HKAA C[C@@H](CCc1ccc(CCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O 45068769 SOIJAUNJXZQMJL-SFHVURJKSA-N 424.487 6.297 0 50 HKAA O=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)[C@@]12[C@H]3CC[C@@H](C[C@H]31)C2(F)F 1875343086 PIBKHIDBBZWLQI-IKQBDLNTSA-N 420.459 5.264 0 50 HKAA COc1ccccc1CC(=O)Nc1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1 1114891 PZLBHCAEVBEPMU-UHFFFAOYSA-N 419.868 5.247 0 50 HKAA CCn1c(SCc2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 2385110 KTANXIOXRYKUFC-UHFFFAOYSA-N 409.374 5.150 0 50 HKAA CCCOc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3cc(C)ccc3n2)cc1 2868114 AGJREBDVPQULQY-UHFFFAOYSA-N 401.466 5.548 0 50 HKAA CCCOc1ccccc1[C@@H]1Nc2ccccc2-c2nnc(SCCC)nc2O1 2913186 UREMXCCBTKTLMO-HXUWFJFHSA-N 408.527 5.333 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2)cc1 5102054 HRFIFTFYZSYXAL-UKTHLTGXSA-N 411.288 5.898 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CC[C@@H]1CCCN(Cc2ccc(C)s2)C1 11765533 HLPBEDGJJBVCHH-INIZCTEOSA-N 406.979 5.349 0 50 HKAA Cc1oc2cc3oc(=O)c(CC(=O)NCCc4ccc(Cl)cc4)c(C)c3cc2c1C 11867451 KKEWXHXZUMVPBI-UHFFFAOYSA-N 423.896 5.019 0 50 HKAA C[C@H](NCc1cc2ccc(Cl)cc2n(CCOc2ccccc2)c1=O)c1ccco1 11911335 AMUAWRHLPFWEKM-KRWDZBQOSA-N 422.912 5.178 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3C)cc2CN(C)[C@@H](C)c2ccon2)cc1F 12709888 ZQLKJILIQNQTRB-KRWDZBQOSA-N 420.488 5.176 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC(OCc3ccccc3)CC2)c(C)o1 15075301 KUPDQFGAMBOHJD-UHFFFAOYSA-N 406.526 5.230 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(SC)cc1)N1N=C(c3ccc(C)o3)C[C@@H]21 169689070 PYHRESQXTDAVMZ-RDPSFJRHSA-N 420.534 5.951 0 50 HKAA CCN1c2cc(C(=O)Nc3ccc(C(C)C)cc3)ccc2C(=O)N2CCCCC[C@@H]21 169780463 OUBUZMVERSGCCG-HSZRJFAPSA-N 405.542 5.245 0 50 HKAA Cc1[nH]c2ccccc2c1C1CCN(C(=O)NC[C@H]2CCCO[C@@H]2C(C)(C)C)CC1 170631237 JTILCJMACXGUPE-XXBNENTESA-N 411.590 5.207 0 50 HKAA NC(=O)C[C@@H](Nc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccccc1 2325759420 PRBUSHHGDWSBBK-QGZVFWFLSA-N 408.914 5.040 0 50 HKAA O=C(Nc1cccc(-c2cn[nH]c2)c1)c1ccccc1NCCc1ccc(Cl)cc1 2325840188 STEYXLIJTFIUNC-UHFFFAOYSA-N 416.912 5.637 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccncc2)n1-c1ccccc1)CCCC3 643292 GXZQAURUXKDMHT-UHFFFAOYSA-N 405.548 5.013 0 50 HKAA COc1ccc(Cc2nnc(NC(=O)c3ccccc3Oc3ccccc3)s2)cc1 789906 IBDKQZRQVVJDQU-UHFFFAOYSA-N 417.490 5.182 0 50 HKAA CCc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3Cl)c(OC)c2)cc1 1067748 JFGPQFPTBLJFBA-UHFFFAOYSA-N 408.885 5.416 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)OCC(=O)c1ccc(Cl)c(Cl)c1 1165018 YGVKIRNJZCFTDB-UHFFFAOYSA-N 408.064 5.105 0 50 HKAA O=C(Nc1ccc(I)cc1Cl)c1ccc2ccccc2c1 1218117 FVHRNCQWVXDKLE-UHFFFAOYSA-N 407.638 5.350 0 50 HKAA CCCCCCc1ccc(Nc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2030505 MWARVMODYISAID-UHFFFAOYSA-N 408.549 7.072 0 50 HKAA Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3cc(C)ccc3n2)cc1 2079433 SEDREVXMSOARQA-LJQANCHMSA-N 409.485 5.947 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(OCC)cc1 2708775 WYOGWNGFBFMNDS-UHFFFAOYSA-N 409.507 5.551 0 50 HKAA Cc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)c3ccccc3n2)c(C)c1 2736433 OYMVUMCROMYTDG-UHFFFAOYSA-N 400.909 6.733 0 50 HKAA O=C(NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccccc1 2972800 XGNFTMCEMVTABU-UHFFFAOYSA-N 423.950 5.744 0 50 HKAA CCc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccc(-c2ccccc2)cc1 3463943 FFUONLSVHGRQTF-UHFFFAOYSA-N 415.489 5.061 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2s1)NCCC12CC3CC(CC(C3)C1)C2 4451396 FCWQQVQPWWNCMY-UHFFFAOYSA-N 421.031 5.765 0 50 HKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 4854039 ZOEQWOBNKIDAQR-RBBKRZOGSA-N 401.337 6.443 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(NC(=O)[C@H]2C[C@H]2c2ccccc2)c1 4893145 QTVYYJSLPKBNMK-ACESQOTJSA-N 410.517 5.479 0 50 HKAA Cc1ccc2nc(NC(=O)c3cccc(-c4cc5ccccc5oc4=O)c3)sc2c1 9009759 JKCLAPQMZYIYSF-UHFFFAOYSA-N 412.470 5.630 0 50 HKAA O=C(CCCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11668207 ROOWXQPVDBZXGS-XMMPIXPASA-N 401.535 5.121 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN[C@@H](C)c2csc(C)n2)c(F)c1 11771580 AFOJIGABYCKKQH-HNNXBMFYSA-N 422.529 5.303 0 50 HKAA O=C(O)C[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc(OC2CCCC2)cc1 12429073 DWLZXJFLPFGCOC-LJQANCHMSA-N 422.308 5.261 0 50 HKAA CC1=C(C)C[C@@](CCCSc2ccccc2)(S(=O)(=O)c2ccccc2)CC1 39424380 ZURHMSZOTZBBLP-QHCPKHFHSA-N 400.609 6.292 0 50 HKAA COc1ccc([C@@H]2N=C(c3ccc(Cl)cc3)[C@@H]3[C@H](c4ccccc4)N23)cc1OC 230068303 NFGMDTLOCXECTL-JZWOWXHXSA-N 404.897 5.284 0 50 HKAA C[C@@H](/C=C/[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/C=C3C[C@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O 584566796 BPKAHTKRCLCHEA-NLBGUKRBSA-N 416.646 5.561 0 50 HKAA O=C(O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc2C1 1857778842 JKXIGCLXARSIGD-GOSISDBHSA-N 413.473 5.089 0 50 HKAA O=C(Nc1ncc(C(F)(F)F)s1)c1cccn1-c1c(Cl)cccc1Cl 2325871385 JQOVQSAFVWRFFG-UHFFFAOYSA-N 406.216 5.512 0 50 HKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(C(=O)O)cc3)c2C)cc1 673475 RUUNSVYQEPGSKB-UHFFFAOYSA-N 412.445 5.169 0 50 HKAA CCC(=O)N(CC[C@H](c1ccccc1)c1ccco1)Cc1ccc(OC)c(OC)c1 1109246 IWIZGGGWMAIIMU-OAQYLSRUSA-N 407.510 5.258 0 50 HKAA Cc1cccc(CSCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)c1 1214535 QOSPXURGFXPRKM-UHFFFAOYSA-N 404.948 5.577 0 50 HKAA Cc1cc(Br)c2c3c(c(-c4ccccc4)c(=O)[nH]c13)-c1ccccc1C2=O 2166958 NGLCGJZEUKMFNH-UHFFFAOYSA-N 416.274 5.477 0 50 HKAA COc1ccc(-c2cc3ccc(OCc4ccccc4Cl)cc3oc2=O)cc1OC 2586412 NEQGKIFNUHDGSW-UHFFFAOYSA-N 422.864 5.710 0 50 HKAA C[C@H](c1ccccc1)n1c(-c2ccc(COc3ccccc3Cl)cc2)n[nH]c1=S 2793404 TVEQFVYYKKJRMY-MRXNPFEDSA-N 421.953 6.449 0 50 HKAA CCOc1ccccc1NC(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 2867681 CLMPZXRGOIJKSA-UHFFFAOYSA-N 403.869 5.601 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4cccc(Cl)c4)cc3)oc2c1 2979833 CKVGWAIBADUISP-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA Cc1ccc(C(C)C)c(OCCNC(=O)c2c(-c3ccccc3Cl)noc2C)c1 3000007 BGDXCEPKHVOHCX-UHFFFAOYSA-N 412.917 5.544 0 50 HKAA O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O 3782896 WHUIENZXNGAHQI-GKZDNZBASA-N 402.874 5.260 0 50 HKAA in-vitro CC(=O)Nc1ccc(OC[C@H](C)NCCC(c2ccccc2)c2ccccc2)cc1 4662426 QBGRKBJDJZPMLV-FQEVSTJZSA-N 402.538 5.224 0 50 HKAA CCOc1ccc(-n2c(/C=C/c3ccccc3Cl)nc3ccccc3c2=O)cc1 5047815 CHJWZDHEKBIBNV-LFIBNONCSA-N 402.881 5.608 0 50 HKAA O=C1C[C@H](c2nc3ccccc3n2CCCOc2ccccc2)CN1c1ccccc1 8310620 NKEOYIKJYNOGNA-FQEVSTJZSA-N 411.505 5.026 0 50 HKAA Cc1ccccc1NC(=O)c1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 19925481 BFNNAXXEKHOJAT-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA Clc1cccc(COc2ccc(Br)cc2-c2nc3ccccc3[nH]2)c1 39206025 OSKUDFFEOQULKB-UHFFFAOYSA-N 413.702 6.225 0 50 HKAA Cc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 247984226 INDVPNLGCUYICS-SURISGSSSA-N 408.545 6.544 0 50 HKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccccc1)C(Cl)=C(Cl)Cl 253390138 BXSQLUIEEBKEIP-IACUBPJLSA-N 402.705 5.025 0 50 HKAA CCc1ccc(-n2c(N)c(C(=O)Nc3cccc(C(F)(F)F)c3)sc2=S)cc1 1775976684 OQNCIAUVNWLGPZ-UHFFFAOYSA-N 423.485 5.684 0 50 HKAA Cc1ccc(NC(=O)OC2CCCCC2)cc1NC(=O)Nc1cccc2ccccc12 827787 CPZCGZOTOIZNLS-UHFFFAOYSA-N 417.509 6.673 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3ccc(F)cc3)c2C(=O)OC(C)C)cc1 1002293 PSNNGONHEHGMCP-UHFFFAOYSA-N 413.470 5.380 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnc(CCc2ccccc2)s1 1153433 KIDGQUNOCCPGOZ-LBPRGKRZSA-N 422.337 5.036 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1 1176873 OQLYJJYUQCJWFC-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc(Oc2ccccc2)cc1 1230304 NSVCAWMUIVPHHQ-UHFFFAOYSA-N 404.285 5.042 0 50 HKAA Cc1ccc(Br)c2nc(-c3ccc(F)cc3)c(NCc3ccccc3)n12 1304703 UTPQEJGQPWJXQB-UHFFFAOYSA-N 410.290 5.823 0 50 HKAA O=C(CSc1nnc(SCc2ccccc2)s1)Nc1cccc(Cl)c1 1474805 METFVZZELZJGLQ-UHFFFAOYSA-N 407.973 5.215 0 50 HKAA CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 1771718 JHCQWZUQIBLKBB-UHFFFAOYSA-N 402.402 5.788 0 50 HKAA CCOC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc(C)c1CC 2085384 FHXXHYBSZKQTJD-UHFFFAOYSA-N 421.971 6.224 0 50 HKAA COc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Oc4ccccc4)cc3)c2c1 2327574 QCVIEJZFEJOCDQ-UHFFFAOYSA-N 417.534 5.498 0 50 HKAA Cc1ccc(NC(=O)c2ccc(OC(=O)COc3c(C)ccc(C)c3C)cc2)cc1 2837702 GGXZWQVVOHZLKU-UHFFFAOYSA-N 403.478 5.157 0 50 HKAA Clc1ccc(C2=NN(c3ccc(Br)cc3)[C@H](c3cccs3)C2)cc1 4010605 AZKQSBIHAVNHMM-SFHVURJKSA-N 417.759 6.520 0 50 HKAA COc1ccccc1Oc1ccccc1C(=O)Nc1nc(-c2ccccn2)cs1 6659258 WMUNOZPETQPYCE-UHFFFAOYSA-N 403.463 5.258 0 50 HKAA Cc1ccc(CSc2nc3sc(C)c(C)c3c(=O)n2Cc2cccnc2)cc1 6788306 BGHHNJRVDSRFKU-UHFFFAOYSA-N 407.564 5.119 0 50 HKAA CN(Cc1sc2ccccc2c1Cl)C(=O)c1cn(CCCc2ccccc2)nn1 14980824 GJSZDQJCIAHXSI-UHFFFAOYSA-N 424.957 5.051 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(Cc3cn(C)c4ccccc34)C2)c(C)c1 15077229 QVCNMSREOZAKNI-FQEVSTJZSA-N 419.569 5.126 0 50 HKAA CCC[C@H]1Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN12 25576650 CYGFBDPINSJTHV-FGZHOGPDSA-N 411.332 6.816 0 50 HKAA Clc1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccncc3)n2)cc1 28707504 DZAUHMQHEFSHLH-LJQANCHMSA-N 422.966 6.276 0 50 HKAA COC(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc21 97756731 POAQUIBYIIDWNH-HSZRJFAPSA-N 407.510 5.037 0 50 HKAA CC(C)(C)Nc1ccccc1NC(=O)C1CCC(NC(=O)CC2CCCCC2)CC1 170610099 YGAKVEUWLGKRPY-UHFFFAOYSA-N 413.606 5.481 0 50 HKAA O[C@H](CNc1nn2cc(-c3ccc(F)cc3)nc2s1)c1c(Cl)cccc1Cl 170637175 IGXNBSMXMZTDJS-OAHLLOKOSA-N 423.300 5.049 0 50 HKAA CC(C)Oc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccccc4[C@H]3C2)cc1 245329438 YURJFRWSWCBWMJ-NOZRDPDXSA-N 402.469 5.855 0 50 HKAA CCOc1ccccc1C(=O)Nc1nc(-c2cccc(Br)c2)cs1 689010 GSFQEVPBKOPVGE-UHFFFAOYSA-N 403.301 5.224 0 50 HKAA Cc1ccc(C(=O)C[C@H](c2ccc(C(C)C)cc2)S(=O)(=O)c2ccccc2)cc1 1213941 SDMMYCSVFJFIHE-RUZDIDTESA-N 406.547 5.906 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1sc2ccccc2c1Cl 1408131 YLMRKCDIHYEWEK-UHFFFAOYSA-N 403.894 6.350 0 50 HKAA O=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccc(Br)cc1 1799216 ITZPZBZSMXUDGV-UHFFFAOYSA-N 423.335 5.441 0 50 HKAA CCc1c(C)sc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1C(N)=O 2759113 MSSLQBANZDJKLX-UHFFFAOYSA-N 413.351 5.492 0 50 HKAA CCC[C@@H](C)c1nnc(NC(=O)CCCOc2ccc(Cl)cc2Cl)s1 2865395 IHVWZYOKLVDBGF-LLVKDONJSA-N 402.347 5.546 0 50 HKAA COc1ccc(C(=O)C[C@H](C(C)C)[C@H](C=C(C)C)C(=O)c2ccc(OC)cc2)cc1 2883909 AONJIZKDDQFWRD-RPWUZVMVSA-N 408.538 6.014 0 50 HKAA biogenic C[C@@H](CCC(=O)Nc1nc2ccccc2s1)CC(=O)Nc1nc2ccccc2s1 2894573 ZTPVDRRAGMRLEE-ZDUSSCGKSA-N 424.551 5.290 0 50 HKAA COc1ccc2c(c1)c(/C=C/c1nc3ccccc3c(=O)n1-c1ccccc1)c(C)n2C 3879076 BMCYTOOKZOPDJQ-JQIJEIRASA-N 421.500 5.365 0 50 HKAA biogenic CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NCCC12CC3CC(CC(C3)C1)C2 4651142 NZLIPDXLZMFFQH-NAVXVDNBSA-N 410.385 5.874 0 50 HKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1c2ccccc2Sc2ccccc21 8868227 UMHQWRMZPPFGGZ-CYBMUJFWSA-N 416.329 6.590 0 50 HKAA Fc1ccc(-n2cc(CNCCc3ccccn3)c(-c3ccccc3Cl)n2)cc1 20255398 VVEYWVLTXOWUHL-UHFFFAOYSA-N 406.892 5.059 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1 20603477 AZAZFPUFORIACY-UHFFFAOYSA-N 403.454 5.182 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cccnc3)n2)cc1 28707514 YWHYNYIOLZNYSA-FQEVSTJZSA-N 402.548 5.931 0 50 HKAA Cc1nc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cc(-n2ccnc2)n1 72117666 QSCFJPPINMYEJS-UHFFFAOYSA-N 419.876 5.012 0 50 HKAA O=C(Nc1ccc(F)cc1)N1CCc2ccccc2[C@@H]1c1ccc(C(F)(F)F)cc1 84758320 ADCDUDFEGFKKQH-NRFANRHFSA-N 414.402 6.024 0 50 HKAA in-vitro Cn1cc(CCCC(=O)N2CCCC[C@@H]2c2nc3ccccc3[nH]2)c2ccccc21 252490716 KZNKWURQNHRKKO-HSZRJFAPSA-N 400.526 5.131 0 50 HKAA Cc1ccccc1C(=O)N[C@H](C)c1nc(-c2ccc(Br)cc2)cs1 1875303701 JXPKFAFTCRBODJ-CYBMUJFWSA-N 401.329 5.372 0 50 HKAA CN(C(=O)C[C@H]1CCc2ccccc21)c1nc2cc(Br)ccc2s1 2325776542 WXSWAXSGMYYOOO-CYBMUJFWSA-N 401.329 5.142 0 50 HKAA CC[C@@]1(CC(=O)OCc2ccc(-c3ccc(C)nn3)cc2)CC(=O)c2ccccc2C1 2325862255 NZKOCBQLUVSKKB-SANMLTNESA-N 414.505 5.111 0 50 HKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 639052 FAOPYQJMLIDWPA-UHFFFAOYSA-N 408.457 5.984 0 50 HKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)cc1 1109191 XSOKWTADTBLGCU-UHFFFAOYSA-N 421.909 5.709 0 50 HKAA CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1116693 UGPUQRKOUJBFHB-UHFFFAOYSA-N 416.587 5.047 0 50 HKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3nc(C)c(C)s3)c2c1 2738207 DRYIZKZUJIVVFC-UHFFFAOYSA-N 415.562 6.659 0 50 HKAA Cc1cc(C)cc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 2851023 VBPARWNCPRDUSG-UHFFFAOYSA-N 401.944 5.207 0 50 HKAA Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 3875985 WGVKWNUPNGFDFJ-DQCZWYHMSA-N 416.690 8.532 0 50 HKAA endogenous,in-man Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3cccc(F)c3F)C2)c1 11978317 DPEKXPGBPFKZLE-GOSISDBHSA-N 407.464 5.058 0 50 HKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NCc2c[nH]nc2-c2ccccc2)C1 12306246 UMBWRQCXTWLTDN-QFIPXVFZSA-N 415.516 5.205 0 50 HKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1c(F)cccc1Cl)CC2 14884940 GIKRMFPQXXEBGC-IBGZPJMESA-N 404.957 5.088 0 50 HKAA Cc1ccc(CN2CCC(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)o1 22241712 HEQOAWDOMMJVNG-UHFFFAOYSA-N 416.565 5.138 0 50 HKAA C[C@@H]1CC[C@@]2(C)[C@H](C)C[C@H](O)C[C@]23CC[C@@H](C(C)(C)O)[C@H](c2cc4ccccc4[nH]2)[C@H]13 1772820447 ZNPZDEJOIANYNU-BMBFZTKFSA-N 423.641 6.262 0 50 HKAA Cc1nc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)c2cnn(C)c2n1 1776003955 DXQIOLVDCMJLGN-UHFFFAOYSA-N 407.905 5.346 0 50 HKAA CC[C@@H](c1cc(Cl)cc(Cl)c1)N(C)C(=O)c1ccc(Cl)cc1C(F)(F)F 1875343245 GRICNLZRQKJFKL-INIZCTEOSA-N 424.677 6.889 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1cccs1 1121922 SFQOQYLCVSINRD-UHFFFAOYSA-N 402.566 5.140 0 50 HKAA COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1Cl 1213237 BWWAQKMGPNSQRV-UHFFFAOYSA-N 421.305 5.389 0 50 HKAA COc1ccc(-c2oc3ccccc3c(=O)c2OCCCOc2cccc(C)c2)cc1 1791356 WDDDTSGYYCGVAV-UHFFFAOYSA-N 416.473 5.625 0 50 HKAA Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C1c2ccccc2Oc2ccccc21 2761279 ZRTZWUHONCHQGS-GMAHTHKFSA-N 410.517 5.067 0 50 HKAA CC[C@@H](SCC(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc(C(C)=O)cc1 2812205 BRAVVWKPBZDJFC-JOCHJYFZSA-N 420.534 5.131 0 50 HKAA CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 2850618 JLJFMBNQNDGLCC-UHFFFAOYSA-N 420.852 5.716 0 50 HKAA Clc1ccc(C2=Nc3ccc4ccccc4c3[C@@H](c3ccc(Cl)cc3)N2)cc1 2943028 IPPSEINEIPEFSI-HSZRJFAPSA-N 403.312 6.918 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C(=O)c2ccc(Cl)cc2)cc1 4854122 UPXNRWNCUDFBCR-XUZZJYLKSA-N 418.880 5.101 0 50 HKAA C[C@H](c1ccccc1)[C@H]1NC(=O)c2nc(C(F)(F)F)cc(-c3cccs3)c2N1 6824287 TYCPKFMEERNDKD-ADLMAVQZSA-N 403.429 5.114 0 50 HKAA CC(C)OC(=O)c1c(NC(=O)c2ccccc2Br)sc2c1CCCC2 9446162 AQXTVIQPIMOQJY-UHFFFAOYSA-N 422.344 5.207 0 50 HKAA CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 14880012 FWDQVBOCRQEFNL-UPVQGACJSA-N 422.638 5.500 0 50 HKAA CC[Si](CC)(CC)N(c1ccccc1)N(c1ccccc1)[Si](CC)(CC)CC 169817442 UHSZLHCLFIVVSP-UHFFFAOYSA-N 412.770 7.925 0 50 HKAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 253598868 GMBQZIIUCVWOCD-IMIFRFCMSA-N 416.646 5.794 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257349116 LPKKNVGOWXICRV-FFMNUZMTSA-N 402.707 7.859 0 50 HKAA CSc1ccccc1NC(=O)N1CCC[C@]2(CCCN(Cc3ccccc3)C2)C1 1506430762 YHRUECQARLSRFC-DEOSSOPVSA-N 409.599 5.319 0 50 HKAA O=C(N[C@@H]1CCCc2c(C(=O)O)cccc21)OCC1c2ccccc2-c2ccccc21 1857783453 PYCLEWOIRVRGPH-XMMPIXPASA-N 413.473 5.301 0 50 HKAA CCCCc1oc2ccccc2c1C(=O)N[C@@H]1CCc2nc(-c3ccccc3)cn2C1 2325862713 FIEMAIRYSCCZEE-LJQANCHMSA-N 413.521 5.384 0 50 HKAA CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc(Br)c2)cc1 715198 DEUDBEKAXGPTPN-NRFANRHFSA-N 423.310 5.619 0 50 HKAA Cc1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2 715402 LHKIYYIHAXSDFD-UHFFFAOYSA-N 414.457 5.509 0 50 HKAA biogenic O=C(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccc(F)cc1 752954 HDXZLKRSRDXHQC-UHFFFAOYSA-N 409.420 5.948 0 50 HKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)C(C)C)ccc2c1=O 946482 NABHMCBCMRKMJZ-UHFFFAOYSA-N 406.356 5.049 0 50 HKAA biogenic CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1 1092930 PYMBWKNHRBFASX-UHFFFAOYSA-N 421.547 5.807 0 50 HKAA O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)c1ccc(F)cc1 1191976 XOYJDCSUICOTBY-UHFFFAOYSA-N 413.257 5.070 0 50 HKAA CCc1nc2sc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(N)c2c2c1CCCC2 1246889 CQKSZOBZLMLYLW-UHFFFAOYSA-N 420.365 5.879 0 50 HKAA Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1 1718867 KOWVWXQNQNCRRS-UHFFFAOYSA-N 410.450 7.182 0 50 HKAA in-vitro COc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)cc1O 2325189 WLZYBJKLTLHZKQ-UHFFFAOYSA-N 421.294 5.887 0 50 HKAA Cc1ccc(-[n+]2cc(-c3ccc(Br)cc3)n3c2CCc2ccccc2-3)cc1 2597904 MCFQLVRQVLQKOH-UHFFFAOYSA-N 416.342 5.591 0 50 HKAA Clc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)cc1 2878353 FOVWWMHROKRPES-UHFFFAOYSA-N 400.059 5.385 0 50 HKAA Cc1ccc(C(=O)c2cccc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1C 2929247 XNJBHPLWNUFVIS-UHFFFAOYSA-N 419.524 6.305 0 50 HKAA CCOc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1OC 4624770 QHBZILJOTMEFLZ-UHFFFAOYSA-N 402.538 5.736 0 50 HKAA biogenic c1ccc2sc(CN3CCC(n4c([C@H]5CCCO5)nc5cccnc54)CC3)cc2c1 12150612 XHILMEBHQGKGQT-OAQYLSRUSA-N 418.566 5.335 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)[C@H](C)c2nccs2)cc1 12711677 QPAYYYVGRTYFQA-MRXNPFEDSA-N 422.529 5.337 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20604602 QGZCVBFVSVMLKB-UHFFFAOYSA-N 407.848 6.189 0 50 HKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccccc3)cs2)cc1 28064959 BSMKGMCBGGOAIX-OAQYLSRUSA-N 417.559 6.236 0 50 HKAA CCCCCn1cc(C(=O)c2ccccc2I)c2ccccc21 87493313 GAJBHYUAJOTAEW-UHFFFAOYSA-N 417.290 5.667 0 50 HKAA in-vitro C[C@@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1C2(c1ccccc1)c1ccccc1 101356484 MXYPUSAIYVJWLF-OFNKIYASSA-N 422.311 5.489 0 50 HKAA O=C(Cc1cccc(C(F)(F)F)c1)Nc1c(F)cc(Br)cc1Cl 253630100 CQYCXQVMESNVKP-UHFFFAOYSA-N 410.592 5.442 0 50 HKAA CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 257469495 KYOFIJXMVNQYFC-QHXIPMJTSA-N 412.702 8.233 0 50 HKAA COc1cccc2c1ccn2CC(=O)NCCc1cn(CCC(C)C)c2ccccc12 888088297 HXVAQVQRRHPZJS-UHFFFAOYSA-N 417.553 5.010 0 50 HKAA CCOc1cc(/C=C/C(=O)O)cc(Cl)c1OCc1ccc(Br)cc1 1848442285 ZCPMLGSNTRFXOZ-VMPITWQZSA-N 411.679 5.178 0 50 HKAA CCCCN(C)c1ncc(Cl)c(C(=O)N2CCCC[C@@H]2c2cccc(C)c2C)n1 1875346851 NTIJZBCQIYHLEX-HXUWFJFHSA-N 414.981 5.351 0 50 HKAA O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)C(c1ccccc1)c1ccccc1 1169193 KBGZZTYZCVLYRL-UHFFFAOYSA-N 404.473 5.191 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1)CC[C@@H](C(C)(C)C)C2 1174413 IRZIBNNEAFYTEY-CQSZACIVSA-N 414.571 5.509 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1 1183976 USKGJFYEPGLWOS-UHFFFAOYSA-N 406.869 5.728 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 2056884 PPHAOFXLIJCRAE-UHFFFAOYSA-N 408.457 6.217 0 50 HKAA CC(C)(C)c1cc(C(=O)O)c2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C(=O)O)c1O2 2504720 VJSNHUACDSJJCU-UHFFFAOYSA-N 410.510 6.110 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 2936941 NALCJBJYNHSOPJ-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)c(C)c1 4810894 FCIMXBWAUTWUSU-UHFFFAOYSA-N 413.587 5.003 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3c2ccncc2)cc1 6245044 CCSMNTBDSZUBNP-RBBKRZOGSA-N 420.310 5.395 0 50 HKAA Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C1CCCCC1 11842579 AMSWRNRIYJDOIZ-XMMPIXPASA-N 407.583 5.572 0 50 HKAA O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 14987445 UNUNBYBINMMLJR-UHFFFAOYSA-N 401.510 5.060 0 50 HKAA COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4ccccc4)c(Cl)cc23)cc1 16425412 DZEQGTTUBHWSNG-UHFFFAOYSA-N 420.848 5.384 0 50 HKAA Nc1ccc(Cl)c(NC2=NN(c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1 17885578 LDWDFXXBUGPHRO-UHFFFAOYSA-N 404.084 5.045 0 50 HKAA CCc1ccc(CN2CCC(n3nccc3NC(=O)Nc3ccccc3C)CC2)cc1 20455796 QUDBPHLSWHYWRD-UHFFFAOYSA-N 417.557 5.235 0 50 HKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915732 AMNBDMZNFAQUHN-BLJSXKPHSA-N 402.707 7.715 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccc(SC)cc1)N1N=C(c3cccs3)C[C@@H]21 169685664 RCNGNGKRWOOMEA-CVDCTZTESA-N 422.575 6.111 0 50 HKAA CCc1cc(O)nc(-c2cccc(NC(=O)[C@H](C)c3ccc(CC(C)C)cc3)c2)n1 1875335766 GIZLVRFTGNIJRO-QGZVFWFLSA-N 403.526 5.352 0 50 HKAA O=C(Cn1nc(COc2ccc(Cl)cc2Cl)oc1=S)c1ccc(F)cc1 622808 CPZPSRJQUYZGLI-UHFFFAOYSA-N 413.257 5.113 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCCC2 722349 YODIGAUWDIEWIM-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA Cc1ccc(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccco4)nc3c2Cl)cc1 848514 HPFQYNOMQKYTSH-UHFFFAOYSA-N 420.778 5.222 0 50 HKAA O=C(COc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1)c1ccc(F)cc1 993059 YPQYHWGDMYHBGV-UHFFFAOYSA-N 418.251 5.647 0 50 HKAA COc1cc(C(=O)Nc2ccc(C(C)C)cc2)ccc1OCc1ccc(Cl)cc1 1095239 FVSJSSBUTUINMJ-UHFFFAOYSA-N 409.913 6.303 0 50 HKAA O=S(=O)(NC[C@H](Sc1ccc(F)cc1)c1ccccc1)c1ccc(Cl)cc1 1130708 PUJYBDFSAGWURC-FQEVSTJZSA-N 421.946 5.291 0 50 HKAA COc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)cc1 1156371 USVPCSUIAOQFDW-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA CCOc1cc(/C=C2\N=C(c3cccs3)OC2=O)ccc1OCc1ccccc1 1193635 UTJVNQDIGPLBCW-AQTBWJFISA-N 405.475 5.070 0 50 HKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 1211150 FIBPZARDLAWMHN-UHFFFAOYSA-N 406.869 6.108 0 50 HKAA CCCCc1ccc(NC(=O)COc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cc1 1911472 GMWAFEQBRNELQV-UHFFFAOYSA-N 420.484 5.438 0 50 HKAA CCCCc1cc(=O)oc2cc(O[C@@H](C(=O)OCC)c3ccccc3)c(Cl)cc12 2902449 LXQFEOJEZVSXCS-JOCHJYFZSA-N 414.885 5.472 0 50 HKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccccc1 2969381 SEOWHSDHZWPPBQ-UHFFFAOYSA-N 406.894 6.059 0 50 HKAA CCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OC)c(F)c4)n3)cc2)cc1 2988095 FRUWXTRTCGLSAT-UHFFFAOYSA-N 404.441 6.007 0 50 HKAA O=C(NCCSCc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 2991624 HRFLDMTZKRFZMG-UHFFFAOYSA-N 409.165 5.963 0 50 HKAA CCCc1cc(=O)oc2cc(OCC(=O)c3ccc4ccccc4c3)c(Cl)cc12 2995584 XZHQDTMLRDLIKA-UHFFFAOYSA-N 406.865 5.814 0 50 HKAA C1=C[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](COCc2ccccc2)O1 4529607 MXYLLYBWXIUMIT-KWXIBIRDSA-N 416.517 5.287 0 50 HKAA CC[C@H](c1ccccc1)c1nnc(NC(=O)c2ccccc2Br)s1 6555383 VILQTFGVNDIMDU-CYBMUJFWSA-N 402.317 5.095 0 50 HKAA Cc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cnc(-c4ccccc4)s3)C2)o1 12469937 BVPMMWHOGGCEMT-IBGZPJMESA-N 423.582 5.020 0 50 HKAA Cc1nn(C(C)C)c2nc(C3CC3)cc(C(=O)N3CCCC[C@H]3c3ccccc3)c12 13961337 GWBODEXRNRKOHS-QFIPXVFZSA-N 402.542 5.565 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC([C@H](O)c2ccccn2)CC1 20534789 YMBISCIJURQUFS-VWLOTQADSA-N 413.521 5.144 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 20604656 PAAIOOSHTLYKEB-UHFFFAOYSA-N 417.818 6.077 0 50 HKAA CC(C)(C)C1CCC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)O)CC1 164435413 AFFMYJVNULNSRY-UHFFFAOYSA-N 421.537 5.585 0 50 HKAA CCCCCCOc1ccc(NC(=O)c2c(O)c3cccc4c3n(c2=O)[C@@H](C)C4)cc1 199910906 QQPZUUMRFDMXOL-INIZCTEOSA-N 420.509 5.036 0 50 HKAA Cc1cc(Br)c(O)c(NC(=O)c2cc(C)n(C3CCCCC3)c2C)c1 2325840841 SVEAGKNOPTTZRC-UHFFFAOYSA-N 405.336 5.639 0 50 HKAA COc1ccc([C@H]2[C@H](Oc3ccccc3C)C(=O)N2c2ccccc2Cl)cc1OC 720340 AWEMJCHBVKGAFA-GOTSBHOMSA-N 423.896 5.201 0 50 HKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 1119305 CUNUNCZOZYNBKG-UHFFFAOYSA-N 411.870 5.381 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c(Br)c1 1145556 LMKCLSWGBGMUQL-UHFFFAOYSA-N 403.103 5.336 0 50 HKAA Cc1cccc(C(=O)Nc2ccccc2-c2ccccc2NC(=O)c2cccc(C)c2)c1 2074713 TYDXGPOXFMXSDH-UHFFFAOYSA-N 420.512 6.475 0 50 HKAA COc1ccc(-c2c(C)sc(NC(=O)C3CCCC3)c2C(=O)OC(C)C)cc1 2761356 VUYFCQCMAHXXFG-UHFFFAOYSA-N 401.528 5.426 0 50 HKAA Fc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 4897881 AMLAQUNXECBGFK-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(C(=O)c3cc(Cl)ccc3F)C2)c1 12590375 ZQOFOVCFYREUBB-INIZCTEOSA-N 403.881 5.001 0 50 HKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc(Br)o1 16431604 UTWFVBIQRVXNLI-UHFFFAOYSA-N 418.634 5.151 0 50 HKAA CC(C)Oc1ccc(C(=O)N(C(=O)c2ccc(OC(C)C)cc2)c2ccccn2)cc1 17091435 AVDANGMDXXTWNP-UHFFFAOYSA-N 418.493 5.143 0 50 HKAA CCOc1ccccc1C(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19842725 FNBIIDKUNPGXDD-UHFFFAOYSA-N 416.590 5.168 0 50 HKAA Cc1ccn2c(CN[C@@H](C)c3ccccc3Cl)c(C(=O)N3CCCCCC3)nc2c1 55054595 HRZPZFUQOUSERO-SFHVURJKSA-N 424.976 5.163 0 50 HKAA CC(C)C[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 97844349 SVIBZKKBBXXPMB-SANMLTNESA-N 401.550 5.847 0 50 HKAA c1ccc(CN2CCC[C@H]2[C@H]2CCCN2Cc2cnc(-c3ccccc3)s2)cc1 229980697 ZAJOAPUCLDCJCJ-BJKOFHAPSA-N 403.595 5.439 0 50 HKAA O=C1C[C@@H](c2ccc3ncccc3c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586420 UGLXDGARSKFWAM-NRFANRHFSA-N 403.485 5.712 0 50 HKAA biogenic CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 1772491575 HONOKMUVEQPOAM-XTZJLTRESA-N 412.614 6.256 0 50 HKAA CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OC(=O)c1ccc(OC)cc1 626460 KVDWDARNASXWRT-UHFFFAOYSA-N 421.474 5.015 0 50 HKAA COc1cccc([C@H](CC(=O)Nc2cccc3ccccc23)NC(=O)c2ccccc2)c1 877591 HOVMMDREJSUEDD-VWLOTQADSA-N 424.500 5.348 0 50 HKAA aggregator Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1Cl 1179831 PEAGYCWZUSWLPJ-GLSWWRQESA-N 413.904 5.435 0 50 HKAA CCOc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 1771741 PPJBTYGMXRGTJJ-UHFFFAOYSA-N 400.352 6.156 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(Cc3ccc(Cl)c(Cl)c3)s2)c1 2349644 ZTPCGYGOXKSSMM-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA CCCCCC(=O)N[C@H](Oc1ccc(Br)cc1)C(Cl)(Cl)Cl 2702023 TULVUOUAMAEXDD-CYBMUJFWSA-N 417.558 5.221 0 50 HKAA CCCCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2OC)sc2c1CCCC2 2763285 MYWWVWHUQMDVDS-UHFFFAOYSA-N 421.946 5.498 0 50 HKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 4652200 CVEWHOBPQRANRF-CRVXMOQVSA-N 413.546 5.888 0 50 HKAA aggregator O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N(Cc1ccccc1)Cc1ccccc1 4819096 NFOMNAQZDDBGQA-UHFFFAOYSA-N 414.288 5.534 0 50 HKAA Cc1nc2c(-c3ccc(F)cc3)c(C)nn2c(C)c1CCC(=O)Nc1ccccc1 4935379 ABFDDAGRYSYCGY-UHFFFAOYSA-N 402.473 5.032 0 50 HKAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccc3cccnc13)C2 12036806 KDWCSQHYQGRCGZ-UHFFFAOYSA-N 416.908 5.655 0 50 HKAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(Cc2cccc3cccnc23)CC1 12836861 RHUJENKVMRHBLS-UHFFFAOYSA-N 411.505 5.346 0 50 HKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(F)cc2F)C3)c1 55133822 ZZUJBOFNDFRONS-UHFFFAOYSA-N 411.448 5.044 0 50 HKAA Cc1ccc(C(=O)N2N=C(c3ccco3)C[C@@H]2c2ccccc2Br)cc1 328597271 GLDOZFYEGASEGE-LJQANCHMSA-N 409.283 5.342 0 50 HKAA O=C(Cn1cc(C(=O)C2CC2)c2ccccc21)Nc1oncc1-c1ccc(Cl)cc1 2100545665 YAQPMZXMMPZHBL-UHFFFAOYSA-N 419.868 5.181 0 50 HKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 1015905 CVEWHOBPQRANRF-OYGQUUSZSA-N 413.546 5.888 0 50 HKAA aggregator O=C(Nc1nc(-c2ccccc2)cs1)c1cc(-c2ccccc2)nc2ccccc12 1138042 CPRNLWURNAOKMB-UHFFFAOYSA-N 407.498 6.278 0 50 HKAA O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)c1cccs1 1154375 MRNLAASJXWXTAY-UHFFFAOYSA-N 412.923 5.076 0 50 HKAA CCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccc(Cl)cc12 2206492 JJWZLSOVGMDJNG-UHFFFAOYSA-N 418.718 6.275 0 50 HKAA COc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)cc1 2896412 LSSVJPJNSIAVEI-UHFFFAOYSA-N 405.295 6.182 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1cccc(Cl)c1 2979819 UEANGWNKOJPKDJ-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA COc1cc(OC)c(NC(=O)OCCOc2ccc3ccccc3c2)cc1Cl 3086124 JZTUENZVRMSETH-UHFFFAOYSA-N 401.846 5.138 0 50 HKAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCC(C)CC2)cc1OC 4622576 BDTRVUDMSUADGZ-UHFFFAOYSA-N 422.447 5.211 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCCCC2)cc1OC 5670898 JOCYRPQDAHZIHI-LJQANCHMSA-N 412.917 5.561 0 50 HKAA Cc1cnc(-c2cccnc2)nc1[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 12158122 HCTUEUADVPYFTQ-JOCHJYFZSA-N 424.504 5.127 0 50 HKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)/C=C/c2cccc(F)c2)cc1 14881131 HEAXAOBDGMKXJU-DHZHZOJOSA-N 418.512 5.498 0 50 HKAA COc1cc(-c2nc(C)cnc2C)cc2c1OCCN(Cc1ccc(C(C)C)cc1)C2 15000327 FFWXSKBHUANPQW-UHFFFAOYSA-N 417.553 5.287 0 50 HKAA O=C(Nc1ccccc1-c1ccccc1)N1CCC(CO)(Cc2ccccc2)CC1 20168461 BOYCKEBDQKAUSC-UHFFFAOYSA-N 400.522 5.203 0 50 HKAA Cc1ccc(-c2csc(=Nc3ccc(C(=O)O)cc3)n2Cc2ccccc2)cc1 334156928 LTPUBPMAYKSQKY-UHFFFAOYSA-N 400.503 5.504 0 50 HKAA CC1(C)CC(=O)c2c(oc3c2cc(NS(=O)(=O)c2ccccc2)c2ccccc23)C1 752711 XALOOBPOJIADQL-UHFFFAOYSA-N 419.502 5.542 0 50 HKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@]2(C)C1=O 1139786 KVPWOZZDSOXASV-GLSWWRQESA-N 413.904 5.435 0 50 HKAA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccccc2F)CC1 1149089 FMADPVXRTFIHAS-QHCPKHFHSA-N 406.526 5.008 0 50 HKAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)C)cc3)c(C(F)(F)F)oc2c1 1155622 IYXRPRYIJSJJOM-UHFFFAOYSA-N 406.356 5.653 0 50 HKAA COC(=O)c1c(NC(=O)c2ccc3c(c2)OCO3)sc(C)c1-c1ccc(C)c(C)c1 2764027 PQUZDRXQCVAMJV-UHFFFAOYSA-N 423.490 5.108 0 50 HKAA O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2923690 WAOVTTBSVLAYAA-AWEZNQCLSA-N 412.531 5.532 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2cc(Cl)cc(Cl)c2oc1=O 2975888 VFVXAICMFJLBQC-UHFFFAOYSA-N 403.048 5.659 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(C)c(C)c4)cc3)oc2c1 2979901 RBVKEJDPRPTWAF-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)NCCC12CC3CC(CC(C3)C1)C2 4651144 NZLIPDXLZMFFQH-FRXJQHJJSA-N 410.385 5.874 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)c4ccco4)cc3)nc2c1 4809955 XQPPJDBENLTCJQ-UHFFFAOYSA-N 419.506 5.016 0 50 HKAA O=C1C(=C/C(Br)=C/c2ccccc2)SC(=S)N1C1CCCCC1 8721791 GLEWVMIFFMPJOX-VKXPUEARSA-N 408.386 5.499 0 50 HKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccc(Cl)cc2)n1 9605500 YPYRMYODYCWIMG-UHFFFAOYSA-N 418.715 6.136 0 50 HKAA O=C(C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1)c1ccccc1 11662529 ALACVSBEXUHBHN-HSZRJFAPSA-N 414.892 5.178 0 50 HKAA CSc1ccccc1C(=O)N1CCC[C@H](CCC(=O)Nc2ccc(F)cc2C)C1 12709058 ZDTZPEHRBYVXAL-QGZVFWFLSA-N 414.546 5.127 0 50 HKAA Clc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccc3ccccc13)O2 15932193 QPBNRMNSCNIJEN-RSXGOPAZSA-N 410.904 6.736 0 50 HKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=S)n3-c3ccccc3)C2)cc1 32919386 GYYCAKSNMPTWFL-SFHVURJKSA-N 420.582 5.247 0 50 HKAA CCOCCCNC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169617965 AVXULQZSPUSULE-QBXOAZQASA-N 404.554 5.140 0 50 HKAA c1ccc(-c2nc(NC[C@H]3C[C@@H]3c3ccccc3)c3oc(-c4ccccc4)nc3n2)cc1 1775976890 RBISWWCKDWTTCZ-FGZHOGPDSA-N 418.500 6.167 0 50 HKAA O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305424 DHTVFGOBFZFJAV-NVXWUHKLSA-N 416.365 6.182 0 50 HKAA C[C@@](CC(=O)Nc1ccc(-c2cnco2)cc1)(C(=O)O)c1ccc(Cl)c(Cl)c1 1875324307 RHAGTDFEACZLRY-FQEVSTJZSA-N 419.264 5.020 0 50 HKAA Cc1nc(SCC(=O)Nc2ccc3ccccc3c2)c2c3c(sc2n1)CCC3 628732 AAUPUCIQHNFLJA-UHFFFAOYSA-N 405.548 5.372 0 50 HKAA O=C(Nc1ccccn1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 703823 FXRGHLZVPIKDQI-UHFFFAOYSA-N 402.457 5.611 0 50 HKAA CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1Br 709115 UZBPRLQCHMPRCO-UHFFFAOYSA-N 405.269 5.060 0 50 HKAA CSc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccco1)N2 919668 AZRJNOOMMQAFIH-WBMJQRKESA-N 422.432 5.111 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)/C=C/c1ccco1 948368 CLPAEVAWFPKFEV-MDZDMXLPSA-N 401.871 5.490 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(Cl)cc1Cl 1768329 JHJHRLIYZOMWKL-UHFFFAOYSA-N 420.317 6.151 0 50 HKAA COC(=O)c1ccc(COc2c(-c3ccc(Cl)cc3)oc3ccccc3c2=O)cc1 1791340 WOVRXVIINCCRAO-UHFFFAOYSA-N 420.848 5.479 0 50 HKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)c1cc(Cl)sc1Cl 1831958 JIQQXAKADUQNFL-UHFFFAOYSA-N 415.392 5.913 0 50 HKAA CCCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)c(CC)oc2cc1OC(C)C 1886790 VJGMPLZAVZMRMH-UHFFFAOYSA-N 408.494 5.533 0 50 HKAA biogenic Cc1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C 2112147 ICVDXMYROPWLBQ-UHFFFAOYSA-N 401.897 6.062 0 50 HKAA CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CC(C)(C)OC2 2376302 OXNYYUYVJBMTAJ-UHFFFAOYSA-N 408.907 5.074 0 50 HKAA Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccc(CC(C)C)cc1 2738262 FDVQCEMKYHQHSX-ZWKOTPCHSA-N 400.544 5.147 0 50 HKAA C[C@@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2cccc3cccc1c23 2875389 NJYCESFCMSCVBB-KRWDZBQOSA-N 408.457 5.620 0 50 HKAA Cc1ccc(-c2csc(NC(=O)CCC(=O)OCc3ccccc3Cl)n2)cc1 2884526 GMHRKRSTUNBYHP-UHFFFAOYSA-N 414.914 5.234 0 50 HKAA COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2c(F)c(F)c(F)c(F)c2F)cc1 2955975 VDUBNIRNFXMNTG-HXUWFJFHSA-N 420.337 5.162 0 50 HKAA O=C(COc1ccc(Cl)cc1Cl)NCCSCc1ccc(Cl)cc1 2984020 IIUHDSNPRBWYLK-UHFFFAOYSA-N 404.746 5.075 0 50 HKAA CCn1c2ccccc2c2cc([C@@H]3CC(=O)Nc4cc(OC)c(OC)cc43)ccc21 4800791 RAIHVVLXZSEHDR-KRWDZBQOSA-N 400.478 5.306 0 50 HKAA CC(C)(C)c1cc(C(C)(C)C)c2oc(=O)c(-c3nc4ccc(C(=O)O)cc4[nH]3)cc2c1 6917830 XGLBVLDNUWALFQ-UHFFFAOYSA-N 418.493 5.630 0 50 HKAA O=C(c1ccccc1Br)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1F 9076362 VRMAPIMDRVKGOM-OAQYLSRUSA-N 423.285 5.580 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)c1OC 20869550 CBVDBBFFBZDHNC-QHCPKHFHSA-N 419.550 5.098 0 50 HKAA Cc1nc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)cc(-n2ccnc2)n1 72117229 JUAZMAUGHOUDKX-UHFFFAOYSA-N 419.876 5.012 0 50 HKAA COCCn1c(C)c(C)c2cc(C(=O)Nc3cc(Cl)c(N)c(Cl)c3)ccc21 170621083 OICLPBDZFLBLLI-UHFFFAOYSA-N 406.313 5.046 0 50 HKAA Cc1ccnc2sc(C(=O)N[C@@H](CC3CCCCC3)C(=O)OC(C)(C)C)c(C)c12 2325853481 QRNIDKDQFOLJIW-KRWDZBQOSA-N 416.587 5.324 0 50 HKAA O=C(O)c1cc(-c2ccc3c4c(cccc24)CC3)nc2ccc(Br)cc12 999575 VLQRDALRCFTKKT-UHFFFAOYSA-N 404.263 5.614 0 50 HKAA COc1ccccc1NC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2ccccc12 1138837 ZNIJOWCINHUDIV-UHFFFAOYSA-N 414.461 5.180 0 50 HKAA biogenic Cc1cc(Br)ccc1OCC(=O)Nc1ccc(Oc2ccccc2)cc1 1160398 OGGBSJXZKNXRRJ-UHFFFAOYSA-N 412.283 5.567 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1218041 LBRUGVQFNKCNMH-UHFFFAOYSA-N 413.713 6.031 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=O)c3sc4ccccc4c3Cl)ccc2o1 2349452 QRNVSWQKMJAWQV-UHFFFAOYSA-N 418.905 6.924 0 50 HKAA COc1ccc(-c2c(Cc3ccccc3)nn3c(-c4ccccc4)cc(C)nc23)cc1 2495140 NEHOLZZPRGZLFK-UHFFFAOYSA-N 405.501 5.971 0 50 HKAA CC(C)C(=O)[C@@H](C(=O)Nc1ccccc1)[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1 2529228 SNPBHOICIJUUFB-GOTSBHOMSA-N 417.480 5.272 0 50 HKAA in-vitro Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc5c(c4)OCO5)c23)cc1 2889384 RHDZZAASVNLYFZ-UHFFFAOYSA-N 420.515 5.370 0 50 HKAA CCCCCC1CCC(c2ccc(C(=O)Nc3nc4ccccc4n3C)cc2)CC1 3833087 CGKUAYQCAZLTRQ-UHFFFAOYSA-N 403.570 6.680 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C)cc2)cc1OC 4281943 UNRCLHZJJQTBTC-OFVILXPXSA-N 400.478 5.255 0 50 HKAA CC[C@]1(C)C[C@@](CCN(Cc2ccc(Cl)cc2)C(C)=O)(c2ccccc2)CCO1 5028138 SEDUJWPTPLVMLK-RPBOFIJWSA-N 413.989 5.996 0 50 HKAA biogenic O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(Cc1cnc(-c3ccccc3)s1)CC2 11882253 MHFWAQCFNDQUPW-OAQYLSRUSA-N 421.541 5.190 0 50 HKAA Cc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)n2)cc1 20394075 NTVDBKMLUGQJGY-NRFANRHFSA-N 419.550 6.675 0 50 HKAA CO[C@@H]1C=C2CC[C@@H]3[C@H]4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257348454 FRZGUFBZIFOIRD-WLIZZIAWSA-N 414.718 8.289 0 50 HKAA C/C=C(/CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1501007361 OSELKOCHBMDKEJ-VAOMRIEASA-N 412.702 7.945 0 50 HKAA CCCN1C(=O)c2ccc(Cl)cc2N[C@H]1c1cc(Cl)ccc1OC1CCCC1 1875269938 UEYKBUOXDGHFRW-OAQYLSRUSA-N 419.352 6.291 0 50 HKAA CC(C)[C@H]1CCc2sc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)cc2C1 1875318582 URWHNRCTKUCNHT-OXJNMPFZSA-N 407.583 5.753 0 50 HKAA CC(C)(CNC(=O)[C@H](c1ccccc1)N1CCCC1)c1c(Cl)cccc1Cl 2325827880 SYGGLJSVLBBQRX-FQEVSTJZSA-N 405.369 5.224 0 50 HKAA COc1ccc(-c2nc(-c3cc(OC)ccc3OC)[nH]c2-c2ccc(OC)cc2)cc1 1023209 VDMZLGADFUETEM-UHFFFAOYSA-N 416.477 5.445 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cccc(Cl)c1 1140889 OXBBNXRSASOKMV-UHFFFAOYSA-N 418.802 5.863 0 50 HKAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 1233161 UJADVRXWVUZLCB-PKTZIBPZSA-N 419.521 5.147 0 50 HKAA Nc1c(C(=O)Nc2ccccc2)sc2nc(-c3ccccc3)cc(C(F)(F)F)c12 2383671 ZAFFDHKYAFDJBZ-UHFFFAOYSA-N 413.424 5.817 0 50 HKAA CCCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CCC)Sc2ccccc21 2545321 XJZXHBYIBXUEMY-UHFFFAOYSA-N 419.639 7.032 0 50 HKAA in-vitro O=C(N[C@H](C(=O)O)c1ccc2ccccc2c1)OCC1c2ccccc2-c2ccccc21 2583474 XWRGISZRUVIDKT-VWLOTQADSA-N 423.468 5.504 0 50 HKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1 2837695 RPBIZLAZGMTNBL-UHFFFAOYSA-N 413.326 5.005 0 50 HKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 2978905 IPIAOUVUBPXKPE-UHFFFAOYSA-N 417.317 5.913 0 50 HKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(F)c1 2982325 VIJWUAUJWTTYFI-UHFFFAOYSA-N 407.495 5.229 0 50 HKAA Cc1cc(C)c(OCCOCCOc2cccc3cccnc23)c(Br)c1 2990994 LUWYIUPLSVMSDL-UHFFFAOYSA-N 416.315 5.089 0 50 HKAA Oc1c(-c2ccccc2)cc(-c2ccc(Br)cc2)cc1-c1ccccc1 3075552 YORWGEBGLARDJO-UHFFFAOYSA-N 401.303 7.156 0 50 HKAA CC(C)C(=O)N[C@H](Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl 3137369 OTRXTFIVXJNQHL-NSHDSACASA-N 412.066 5.239 0 50 HKAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4912785 ZSNVRMJXKYRKFQ-LJQANCHMSA-N 409.570 6.126 0 50 HKAA CCOc1ccc(-c2cc(CCCC(=O)NCCc3ccc(Cl)cc3)no2)cc1 5028514 MCSUKVVYYAVJPT-UHFFFAOYSA-N 412.917 5.075 0 50 HKAA Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O[C@@H](C)C(Cl)=C(Cl)Cl)cc1 5340860 CIJHDMGBMJKAAR-CFVMTHIKSA-N 416.732 5.333 0 50 HKAA COc1ccc(-n2c(CCn3c4ccccc4c4ccccc43)n[nH]c2=S)cc1 5845253 MRZTVNROKKXHRW-UHFFFAOYSA-N 400.507 5.289 0 50 HKAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3c[nH]c4ccccc34)C2)c1 12029845 QSUGDNFGKNQXCF-OAQYLSRUSA-N 418.537 5.009 0 50 HKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c(Cl)c1 12195007 QHOGPGRCYZYVKW-FXAWDEMLSA-N 401.318 6.297 0 50 HKAA Cc1c([C@@H](C)NCc2cnn(-c3ccccc3)c2)cnn1-c1cccc2ccccc12 12744836 GNAJUHYDDGTDRZ-LJQANCHMSA-N 407.521 5.370 0 50 HKAA COc1ccccc1-n1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 13563714 IULZHKKORVBGBT-ACCUITESSA-N 423.299 5.872 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1OC 19800591 MHPRGWUBDGDGAT-GBXCKJPGSA-N 420.896 5.600 0 50 HKAA C[C@H](NC(=O)OCc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 35879156 ICVQXOOPOAIZIA-NSHDSACASA-N 419.321 5.222 0 50 HKAA in-vitro CCCCCCCCC[C@@H](Br)CCCCCCCCCCCC(=O)O 104315853 QTZKHUUUWFYKJG-OAQYLSRUSA-N 419.488 8.266 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12CCCCO2 118915956 CPAQRVPTPVTARH-CJYQDBEMSA-N 400.603 5.468 0 50 HKAA CCCC[Sn](CCCC)(CCCC)C(F)(F)C(F)(F)F 170174480 QXRRWXQWODQKRG-UHFFFAOYSA-N 409.071 6.572 0 50 HKAA Cc1[nH]c2ccccc2c1C1CCN(C(=O)NC[C@@H]2CCCO[C@@H]2C(C)(C)C)CC1 170631235 JTILCJMACXGUPE-CVDCTZTESA-N 411.590 5.207 0 50 HKAA Cc1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@H]3c2ccccc2)cc1 254560228 RCLLKIQSWAWCCP-QERCTFSXSA-N 400.610 7.224 0 50 HKAA CC1=C2C=C3CCc4ccccc4C3=[N+]2[B-](F)(F)n2c1cc1c2-c2ccccc2CC1 1875352468 IJYXUNZKNJKGGP-UHFFFAOYSA-N 410.276 5.609 0 50 HKAA CCOc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(Br)cc2)cc1 713762 BDBNAQFDRAHHEQ-NRFANRHFSA-N 423.310 5.619 0 50 HKAA COc1ccc(NC(=O)C[C@H](c2ccc(OC(C)C)cc2)c2ccccc2OC)cc1 1120793 JSFNLXAYTPKIKN-XMMPIXPASA-N 419.521 5.652 0 50 HKAA biogenic CC1=C(C(=O)Nc2ccc(C)cc2C)[C@@H](c2c(Cl)cccc2Cl)NC(=S)N1 1156276 SVVPTKMNFKSCCJ-SFHVURJKSA-N 420.365 5.042 0 50 HKAA O=C(Nc1ccc(Oc2cccc3cccnc23)cc1)c1cc(Cl)ccc1Cl 1163160 FBMWKLZYFUERTJ-UHFFFAOYSA-N 409.272 6.586 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2)cc1C 1184206 RCRKSROYKVUKFC-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1ccccc1-c1nc2cc(NC(=O)c3ccc(Br)cc3)ccc2o1 1413997 YWRHEUGMEMLCJL-UHFFFAOYSA-N 407.267 5.818 0 50 HKAA Cc1cc(=O)oc2cc(O[C@H](C(=O)c3ccccc3)c3ccc(Cl)cc3)ccc12 2091852 SECZDKFOYSBARB-DEOSSOPVSA-N 404.849 5.758 0 50 HKAA biogenic CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COc1ccccc1C 2114837 ZEDNEJZCIBIVIL-UHFFFAOYSA-N 423.534 5.535 0 50 HKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccc(C)cc3)nc3ccc(C)cc23)cc1 4510419 WKTIUPMGNLXRGZ-FQEVSTJZSA-N 423.512 6.255 0 50 HKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(OCC)cc2)CC1 4598920 CACXXJWXDSOKRZ-UHFFFAOYSA-N 408.586 5.126 0 50 HKAA COc1cc(NC(=O)[C@H](C)Oc2ccccc2)c(Cl)cc1NC(=O)c1ccccc1 12380751 LGKKKMVWYZSOQQ-HNNXBMFYSA-N 424.884 5.007 0 50 HKAA O=C(Nc1ccc(Cl)cc1F)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 20435765 MDFIHDSFWNMJDG-UHFFFAOYSA-N 416.711 5.136 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN23)cc1OC 25583325 HCTZOJSRSXFYLI-BWKNWUBXSA-N 400.478 5.336 0 50 HKAA Cc1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2C)cc1 25783560 ZRFPJWMWNHCZAD-LOSJGSFVSA-N 406.489 5.108 0 50 HKAA Cc1ccc(OCCC(=O)N2CCCc3cc(C(=O)OC(C)(C)C)ccc32)c(C)c1 1875302648 ANGDZBRIAZAZPE-UHFFFAOYSA-N 409.526 5.007 0 50 HKAA O=C(NCCC12CCC(CC1)CC2)NCc1nc2c(s1)C[C@@H](c1ccccc1)CC2 1875353323 ZYNSNJVPJYUQSF-PSWPWZSKSA-N 423.626 5.575 0 50 HKAA COc1ccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 626533 XGSAEEFPZZZADG-QGZVFWFLSA-N 415.320 5.583 0 50 HKAA O=C1C(Nc2ccccc2)=C[C@@H](c2ccc(Br)cc2)N1c1ccccc1 1060517 RLHPSKHRDKGWAZ-NRFANRHFSA-N 405.295 5.533 0 50 HKAA O=S(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Br)s1 1148227 GISSFGIHHRVFIJ-UHFFFAOYSA-N 410.314 5.104 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(F)c3)nnc2-c2cccnc2)cc1 1236913 FFJCCCDTOBFJLJ-UHFFFAOYSA-N 406.486 5.159 0 50 HKAA C[C@H](CCc1ccccc1)Nc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 2590720 IDEBLGSCOMNVRF-OAHLLOKOSA-N 418.566 5.524 0 50 HKAA Cc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c(-c3ccc(C)cc3)c2Cl)cc1 2733313 JXPUZEVTWMCITO-UHFFFAOYSA-N 407.344 7.438 0 50 HKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Cl)c1OCc1ccccc1 2850025 GRVJFAQFCGLCMB-MOSHPQCFSA-N 419.864 5.272 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(Br)c2ccccc12 2994482 JNOVICOHAVLBFG-UHFFFAOYSA-N 405.675 5.549 0 50 HKAA O=C(Nc1cccc(F)c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 4709350 DZFVXKKGNNEHGC-UHFFFAOYSA-N 406.844 5.304 0 50 HKAA Cc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c(C)c1 5135678 VYMLMGFLDWGKOR-UHFFFAOYSA-N 416.550 5.152 0 50 HKAA CC[C@@H]1CCCCN1C(=S)Nc1sc(C)c(-c2ccccc2)c1C(=O)OC 6706888 VDGLOTIORVPESR-MRXNPFEDSA-N 402.585 5.471 0 50 HKAA O=C(N[C@@H](C(=O)O)c1cccc(Cl)c1)OCC1c2ccccc2-c2ccccc21 8699160 IWNXWBFVGWGSRR-OAQYLSRUSA-N 407.853 5.004 0 50 HKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC(Oc2ccccc2F)CC1 11874345 HHPJYAYMWOJWSS-UHFFFAOYSA-N 400.881 5.486 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccoc2)c(C)c1C 19841045 MMMGSZLHAKZJCB-DEOSSOPVSA-N 400.478 5.174 0 50 HKAA Fc1ccc(F)c(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c1F 20201166 JTPUTTWCZHQVAR-GFCCVEGCSA-N 407.386 5.152 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)c(C)n1 20602970 KTWMQUZTSLZHKH-UHFFFAOYSA-N 411.431 5.566 0 50 HKAA O=C1NC2=Nc3ccccc3NC(c3ccccc3)=C2[C@H](c2cccc3ncccc23)N1 22184771 VVIPIQVFJWZVDI-DEOSSOPVSA-N 417.472 5.156 0 50 HKAA O=C(c1cc(-c2ccc(Br)cc2)on1)N1CCC[C@@H]1c1cccs1 33012274 RKQXRMZQCOILTF-OAHLLOKOSA-N 403.301 5.143 0 50 HKAA C[Si](C)(C)[Si](C(=O)C12CC3CC(CC(C3)C1)C2)(c1ccccc1)[Si](C)(C)C 169794786 YMIANFMYINIOAT-UHFFFAOYSA-N 414.814 5.500 0 50 HKAA c1ccc(CCC[Si](CCCc2ccccc2)(c2ccccc2)c2ccccc2)cc1 169818333 DLQIQXRQBLTSAB-UHFFFAOYSA-N 420.672 6.515 0 50 HKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1 245226482 ZGCLRGHZIOQNLH-FMWSTDPOSA-N 413.517 5.334 0 50 HKAA CCOc1ccc(N(Cc2cccs2)C(=O)c2cc(-c3ccc(F)cc3)on2)cc1 1857798936 GXVGPGUJUHMTDJ-UHFFFAOYSA-N 422.481 5.788 0 50 HKAA Cc1nc(NCCc2c[nH]c3cccc(Br)c23)c2cc(C)sc2n1 1875336890 ORFINDIWQPPIIZ-UHFFFAOYSA-N 401.333 5.207 0 50 HKAA Cc1csc2nc(SCc3cc4cc(Cl)ccc4nc3Cl)n(C)c(=O)c12 2325825684 ZEVDNLFKOQULMN-UHFFFAOYSA-N 422.362 5.451 0 50 HKAA O=C(CCc1cccc2ccccc12)N[C@H](c1ccccc1)c1ccc2nc[nH]c2c1 2325873299 CDOFHFBWTQLJBI-HHHXNRCGSA-N 405.501 5.555 0 50 HKAA CCCCOC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1770179 MDNPBSAXYDCIAI-KRWDZBQOSA-N 410.466 5.313 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@@H]2CCCO2)sc(C)c1-c1ccc(CC(C)C)cc1 2101777 CFIVTHXLOPCKJR-SFHVURJKSA-N 415.555 5.216 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1 2270324 NLSFUJIQIPAOBK-VFNWGFHPSA-N 411.332 6.586 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(Cl)cc1 2446558 BJSRPICVGFXPGU-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)oc2c1 2979976 OZWUWPVAQCBPOH-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCCSc1nnc2c(n1)O[C@H](c1ccccc1F)N(C(=O)CC)c1ccccc1-2 3000907 RTCJOKLOMQXODL-OAQYLSRUSA-N 424.501 5.014 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C 6845904 YYGNTYWPHWGJRM-AAJYLUCBSA-N 410.730 10.605 0 50 HKAA endogenous,in-vivo CCn1nc(C)c(CNCc2cn(-c3ccc(C)cc3)nc2-c2cccc(C)c2)c1C 11958678 LWTFARVDRMWFTN-UHFFFAOYSA-N 413.569 5.279 0 50 HKAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc(C(F)(F)F)cc1)C2 12035063 MZONARFWHVKMKO-UHFFFAOYSA-N 405.441 5.534 0 50 HKAA CCc1ccccc1NC(=S)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20098151 ZTGWOSDWNCKKDJ-UHFFFAOYSA-N 415.606 5.353 0 50 HKAA CCCc1ccc(C(=O)/N=c2\ccc(C)cn2C(=O)c2ccc(CCC)cc2)cc1 20572989 IDVRUMKGTJWDGG-SOYKGTTHSA-N 400.522 5.131 0 50 HKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNC[C@H](OC)c2cccs2)c1 20992025 ITNHGZQRRVEDQI-QFIPXVFZSA-N 419.550 5.087 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C1Cc3ccccc3C1)CC2 22023212 MKKZGJWWJZHSSK-SANMLTNESA-N 419.952 5.472 0 50 HKAA COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1 144800677 LDURKOGJFOYENC-UHFFFAOYSA-N 424.972 6.653 0 50 HKAA C[Si](C)(C)N(CCCCCCN([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C 169745161 CANXFLFXXVYNEC-UHFFFAOYSA-N 404.940 6.490 0 50 HKAA Cc1ccc(N2C(=O)CC[C@@H](c3nc(-c4ccncc4)no3)[C@H]2c2cccs2)cc1 253418826 AKYVQCMHSYKIDX-NQIIRXRSSA-N 416.506 5.153 0 50 HKAA Brc1ccc(-c2ccnc(Nc3nc(-c4ccccc4)cs3)n2)cc1 253495446 FACAIWKWLBUKBW-UHFFFAOYSA-N 409.312 5.773 0 50 HKAA CC[n+]1c(/C=C/C=C2\C=C(C(C)(C)C)C=C(C(C)(C)C)S2)sc2ccccc21 1875337543 XOALLEXSQHCQJT-RRRJGDELSA-N 410.672 7.755 0 50 HKAA Nc1c(C(=O)Nc2c(Cl)cccc2Cl)sc2nc(-c3cccnc3)ccc12 663268 HOOOBUJKGFFXBU-UHFFFAOYSA-N 415.305 5.500 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc2ccccc2c1 678811 OMIZKPDYVPTFFE-UHFFFAOYSA-N 424.485 5.170 0 50 HKAA CCOc1ccc(S(=O)(=O)Nc2cc3c(C(C)=O)c(C)oc3c3ccccc23)cc1 940635 JCKLKAUKMOHAPS-UHFFFAOYSA-N 423.490 5.297 0 50 HKAA COc1cccc(Oc2c(C)oc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 1124887 VYBBVVGGWMLEDK-UHFFFAOYSA-N 408.431 5.183 0 50 HKAA biogenic O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1ccc(-c2ccccc2)cc1 1185400 XUFQCDAJIKKDRV-HXUWFJFHSA-N 416.527 5.388 0 50 HKAA O=S(=O)(/C=C/c1ccccc1)N1c2ccccc2C=C[C@H]1c1c[nH]c2ccccc12 1510558 CHEBLQAOJBUFEY-OSBDDZKNSA-N 412.514 5.743 0 50 HKAA CC(C)[C@H]1CC[C@H](C(C)C)P1c1ccccc1P1[C@@H](C(C)C)CC[C@@H]1C(C)C 2584045 RBVGOQHQBUPSGX-MOUTVQLLSA-N 418.586 7.587 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1C 2933670 AMLJSJFEEBESFS-UHFFFAOYSA-N 422.484 6.526 0 50 HKAA Cc1ccccc1N1CCN(C(=S)c2ccc(OCc3ccccc3)cc2)CC1 4138440 SYWZTHQBMSWKOU-UHFFFAOYSA-N 402.563 5.072 0 50 HKAA CCCOCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911237 MFVGUDASORFZTI-GOSISDBHSA-N 411.542 5.117 0 50 HKAA Cc1ccc2c(c1)cc(CNCc1cccs1)c(=O)n2Cc1ccccc1Cl 12279250 SDDAGPFUNAHDJA-UHFFFAOYSA-N 408.954 5.363 0 50 HKAA Cc1ccc2nc(OCc3ccccc3Cl)c(CN(C)[C@H](C)c3ccon3)cc2c1 14991328 ZZDOBPFDKOAXBB-QGZVFWFLSA-N 421.928 5.957 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(CSc2ccc(Cl)cc2)s1 17045935 JDCAGKJBTGQDHF-UHFFFAOYSA-N 406.920 5.136 0 50 HKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc21 20604057 HDSHLTBGFLEJIX-SNVBAGLBSA-N 409.433 5.119 0 50 HKAA Cc1cc(-c2cc(C(=O)Nc3cccc(-c4ccon4)c3)c3c(C)noc3n2)c(C)o1 1875317589 DTCMYCDHZFNRHC-UHFFFAOYSA-N 414.421 5.315 0 50 HKAA Cc1c(OCc2ccccc2)ccc2c(=O)c(Oc3cnn(-c4ccccc4)c3)coc12 635989 ZBHFIYKODWLZAX-UHFFFAOYSA-N 424.456 5.658 0 50 HKAA Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c1 674157 QFZJOVQWZZNDKJ-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA Nc1c(C(=O)Nc2nc(-c3ccccc3)cs2)sc2nc3c(cc12)CCCC3 709688 ODPCGWKCFUQNHF-UHFFFAOYSA-N 406.536 5.133 0 50 HKAA Cc1ccc(Cl)cc1N[P@](C)(=O)O[C@@H](c1ccc(Cl)cc1)C(F)(F)F 1231933 ZUBADKOBJXNABZ-ODCWNRFASA-N 412.175 6.857 0 50 HKAA CCCCOC(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 1787724 BLMYFOFPYMZFLH-UHFFFAOYSA-N 412.873 5.513 0 50 HKAA CCCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1CC 2089974 DZBZAFDWGRSVEN-UHFFFAOYSA-N 412.511 5.401 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1Br 2274643 JHHRQLWHMXHIGU-IIBYNOLFSA-N 421.338 6.041 0 50 HKAA O=C(N[C@@H](CCCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 2529154 JDBKBGOHVBNXRB-DEOSSOPVSA-N 415.489 5.001 0 50 HKAA in-vitro C[C@H](Oc1ccc(Cl)cc1Cl)c1nc(-c2ccc(Br)cc2)no1 2986006 AVIWBVVCUZUXNG-VIFPVBQESA-N 414.086 5.946 0 50 HKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(-c2cccc(Cl)c2Cl)o1 2998271 XVGDQGVLHZKTDW-UHFFFAOYSA-N 415.301 6.629 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c(C)c1 4703888 KVVKYQKBXASXET-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA Cc1cc(Cl)cc2c1N=C(c1ccc(Br)cc1)NN=C2c1ccccc1 6768447 LRLNUYLABWOEHY-UHFFFAOYSA-N 424.729 5.845 0 50 HKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(-c4cccc(OC(F)F)c4)nc32)cc1 20604758 LCRMZOJRTPEPJZ-UHFFFAOYSA-N 423.316 5.847 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(OC)cc4)c3n2)c(C)n1 20615033 WBMPCTMNEJBCQK-UHFFFAOYSA-N 423.467 5.436 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1c(F)cncc1F 169794536 ITBMRVUPEVXILF-UHFFFAOYSA-N 404.133 5.416 0 50 HKAA C[C@@H](c1ccc(Cl)cc1)N(C(=O)Cc1ccccc1[S@](C)=O)c1ccccc1 225616686 ZCFIHLBNENIPHC-HPGBDJQBSA-N 411.954 5.414 0 50 HKAA Cc1cccc(CC(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)N2CCCC2)c1Cl 1875362238 XIQNUNRPPQQUEM-QFIPXVFZSA-N 420.931 5.201 0 50 HKAA O=Cc1ccc(O[C@H](NC(=O)c2cccc3ccccc23)C(Cl)(Cl)Cl)cc1 731988 ULWNADHCMNOVAA-IBGZPJMESA-N 422.695 5.157 0 50 HKAA Cc1cc(C)cc(NC(=O)CSc2nnc(COc3ccc(C(C)C)cc3)o2)c1 1142285 YVMUMJRXAZHGNL-UHFFFAOYSA-N 411.527 5.120 0 50 HKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 1305318 VLTCFEGFAYNYMN-CYBMUJFWSA-N 416.934 5.928 0 50 HKAA CC(C)(C)c1ccc(-c2nc3cc(NC(=O)c4cccc5ccccc45)ccc3o2)cc1 2068754 RSORVDGNPYUFHH-UHFFFAOYSA-N 420.512 7.198 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(OC)cc2)sc(C)c1-c1ccc(CC)cc1 2105429 YCPFVHBSCJYYHK-UHFFFAOYSA-N 423.534 5.724 0 50 HKAA CCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CC[C@@H](C)C2 2922090 ZNSITSUHWFIZAH-GFCCVEGCSA-N 406.935 5.737 0 50 HKAA COc1ccc(-c2ccc(-c3nnc(-c4ccccc4Br)o3)cc2)cc1 2955456 WKYKFPJEMISZDJ-UHFFFAOYSA-N 407.267 5.842 0 50 HKAA CCOC(=O)c1ccc(NC(=O)CCCC(=O)OC2CCC(C(C)(C)C)CC2)cc1 4689345 KZYAJFRVVJGADF-UHFFFAOYSA-N 417.546 5.120 0 50 HKAA Cc1c(C(=O)OCCc2ccccc2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4911167 BLXXASMZUXUGCJ-GOSISDBHSA-N 407.897 5.289 0 50 HKAA Cc1ccc(Cn2c([C@@H]3CC(=O)N(c4ccc(C)cc4C)C3)nc3ccccc32)cc1 5042118 PINFVJUTMWOGSJ-JOCHJYFZSA-N 409.533 5.530 0 50 HKAA CCn1ncc(CN(C)C(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c1C 6490062 IIUCGPIKMUICSE-UHFFFAOYSA-N 418.928 5.352 0 50 HKAA CN(C(=O)C(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)c1ccccc1 6659303 ALAUWKDMMASJFB-UHFFFAOYSA-N 402.881 5.189 0 50 HKAA CC[C@@H](C)C(=O)N1CCC(C(=O)Nc2ccc(-c3cc4ccccc4[nH]3)cc2)CC1 12075443 GZIOUCQLVCFYKF-QGZVFWFLSA-N 403.526 5.058 0 50 HKAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)ccc1F 12718128 OAILDNZPTHODSG-OAQYLSRUSA-N 406.423 5.606 0 50 HKAA COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 13126191 IAPHBOSWRVYHSF-UHFFFAOYSA-N 411.461 5.272 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN[C@H]1CC(C)(C)Cc2c1cnn2-c1ccc(F)cc1 15062112 JMOHCDPSIBGHGQ-QFIPXVFZSA-N 409.553 5.209 0 50 HKAA COc1cccc([C@H]2CCN(Cc3cccc4nccnc34)c3ccccc3S2)c1 15069347 TUMTWIWGRZLEOF-HSZRJFAPSA-N 413.546 5.882 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccccc4[C@H]3C2)cc1OC 36352144 SVCVXAKNHHJAQL-YKSBVNFPSA-N 404.441 5.085 0 50 HKAA Cl/C(=C\c1csc(-c2ccccn2)n1)c1nc2cc(Br)ccc2[nH]1 222338476 JZBFEJMBNCVSEC-WQLSENKSSA-N 417.719 5.581 0 50 HKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358500 UVTGFMKBPVLATL-MTOTXGHYSA-N 418.574 5.011 0 50 HKAA CCOC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccc(Cl)cc2)s1 2325853462 QDJCNHJDGHZSEZ-SFHVURJKSA-N 419.974 5.700 0 50 HKAA Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1 818861 MENNDDDTIIZDDN-UHFFFAOYSA-N 420.563 5.025 0 50 HKAA in-vitro CCOc1cc(C(=S)N2CCCC2)ccc1OC(=O)c1ccc(Cl)cc1Cl 1156552 CBYMBXUICHDTQN-UHFFFAOYSA-N 424.349 5.383 0 50 HKAA CCN1C(=O)S/C(=C\c2ccc(OCc3cccc4ccccc34)c(OC)c2)C1=O 1181528 UGQQDTUSYGFGLP-HMAPJEAMSA-N 419.502 5.484 0 50 HKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(Br)o1 2950716 LZAPBHAAGIGMGH-UHFFFAOYSA-N 402.088 5.332 0 50 HKAA Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)NC[C@H]1CCCO1 5020874 FALNKTSYXJKRSP-OAHLLOKOSA-N 415.320 5.426 0 50 HKAA CCc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3cc(Cl)ccc3n2)s1 8202089 MMYBLOYWNCXNMS-AWEZNQCLSA-N 400.931 5.088 0 50 HKAA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(-c3ccccc3)cc2)CC1 12703922 NTDNOKIFNWOFLP-UHFFFAOYSA-N 416.569 5.372 0 50 HKAA CC(C)(C)OC(=O)C[C@](O)(CCc1cccc(OCc2ccccc2)c1)C1CCCC1 44126436 KKHCZMKCCRUFLI-HHHXNRCGSA-N 424.581 5.851 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cccc2cccnc12 169745204 CFXBLYUOIPJSEG-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA O=C(N[C@H](c1ccccc1)c1nccs1)c1csc(-c2cccc(Cl)c2)n1 170621216 HRPJVRIDBCIKJZ-QGZVFWFLSA-N 411.939 5.439 0 50 HKAA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)cc1 253500710 MDGYGSZQYJUTBN-MYCUDWLVSA-N 408.582 5.373 0 50 HKAA CS[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]32)C1 257348242 CSDNFDRMMGNTCT-RFHQXFPXSA-N 416.759 8.759 0 50 HKAA O=C(N[C@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl)c1ccccc1Cl 1857800286 LTGLSWLNNODHAJ-CQSZACIVSA-N 413.515 5.499 0 50 HKAA CC(C)(CNC(=O)[C@@H](c1ccccc1)N1CCCC1)c1c(Cl)cccc1Cl 2325827881 SYGGLJSVLBBQRX-HXUWFJFHSA-N 405.369 5.224 0 50 HKAA COc1ccc(C(=O)[C@@H](OC(=O)c2cc3ccccc3cc2O)c2ccccc2)cc1 990819 FRRMGFANZCQCSG-VWLOTQADSA-N 412.441 5.335 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 1103478 CNRAPZCNOJCJCY-UHFFFAOYSA-N 406.507 5.140 0 50 HKAA O=C1C[C@@H](c2nc3ccccc3n2Cc2cccc3ccccc23)CN1c1ccccc1 1111624 GKHHGSLWPHLAII-JOCHJYFZSA-N 417.512 5.758 0 50 HKAA Cc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(Br)c1 1773538 HQQZIQYGYNFHRH-UHFFFAOYSA-N 404.348 5.853 0 50 HKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C(=O)OC)cc1 1797516 OYDHTSWEDUTDHW-UHFFFAOYSA-N 414.457 5.388 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cc(-c2nc3ncccc3o2)ccc1Cl 4677734 OFWUIHLAHFUBBQ-UHFFFAOYSA-N 421.928 6.088 0 50 HKAA O=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2cccc(Cl)c2Cl)o1 4811173 ULYZEZIKOBABDS-UHFFFAOYSA-N 407.253 6.255 0 50 HKAA O=C(C1CCC1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12217556 IUWDGXYZPNFSSU-UHFFFAOYSA-N 418.512 5.171 0 50 HKAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3cccc(OC)c3OC)oc2C)c1 12313814 HGIWSWBOPJPFHJ-NRFANRHFSA-N 408.498 5.013 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2ccsc2)c1OC 12439625 PABASMHYXJLHFE-QFIPXVFZSA-N 418.518 5.035 0 50 HKAA Cc1c2occ(-c3ccc(Cl)cc3)c2cc2c(-c3ccccc3)c/c(=N/N)oc12 30822705 JNOGKJIHDGUWRK-QYQHSDTDSA-N 400.865 6.249 0 50 HKAA FC(F)(F)Sc1c(Br)cc(Br)cc1Br 40456686 ZJDHXWULFQHNIW-UHFFFAOYSA-N 414.866 5.586 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccc(F)c1)C2 55324867 QLDXAZSGQVKHSW-UHFFFAOYSA-N 406.482 5.203 0 50 HKAA CC(C)(C)[S@@](=O)CCNC(=O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1 170638600 QJEHLWNCVKHVGU-SANMLTNESA-N 416.345 5.077 0 50 HKAA Cc1noc2nc(-c3ccco3)cc(C(=O)Nc3cccc(-c4nccs4)c3)c12 1875252453 ROTUCPIXJALMPE-UHFFFAOYSA-N 402.435 5.167 0 50 HKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)COc1ccc(C(C)(C)C)cc1 722912 ARQSPFXYATXSBH-UHFFFAOYSA-N 414.509 5.044 0 50 HKAA Cc1ccc(OCCn2c(SCc3nc4ccccc4[nH]3)nc3ccccc32)cc1 728864 WJQCRZUQBNVUDL-UHFFFAOYSA-N 414.534 5.592 0 50 HKAA O=C(CSc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)Nc1cccc(Cl)c1 1140891 SOAFCOZPDGLXKF-UHFFFAOYSA-N 421.909 5.178 0 50 HKAA C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 1141420 RUVSDHQPXGTTNQ-MOPGFXCFSA-N 418.562 5.438 0 50 HKAA COC(=O)c1ccc(Cl)c(NC(=O)c2ccc(CSc3ccccc3)cc2)c1 2850925 XVVAGUVJRVAVFN-UHFFFAOYSA-N 411.910 5.671 0 50 HKAA Cc1oc2cc(OCC(=O)Nc3ccccc3F)ccc2c(=O)c1-c1ccc(F)cc1 2858873 GEMJFWQCBXYZIS-UHFFFAOYSA-N 421.399 5.064 0 50 HKAA O=C(c1ccccc1)c1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccccc2)cc1 2921535 GRWRRRGNKVCDPH-UHFFFAOYSA-N 416.480 6.347 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1ccncc1)O2 4854298 NDJPEGXAQGILCC-VQIMIIECSA-N 412.312 5.148 0 50 HKAA Cc1c(Cl)ccc2c1NC(=O)C2(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 5013656 ZHCARGIPGYCFOH-UHFFFAOYSA-N 411.892 5.898 0 50 HKAA O=C(Nc1ccccc1)P(C(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2 5256981 CPKXYCGZGZFBOD-UHFFFAOYSA-N 406.466 6.901 0 50 HKAA CCCC[S@](=O)c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N 5655519 LCYAYKSMOVLVRL-HHHXNRCGSA-N 412.605 6.182 0 50 HKAA in-vitro C(=C/c1ccco1)\CN1CCC(n2c(CCc3ccccc3)nc3cccnc32)CC1 11911572 GSPGYUMOJCREGS-WEVVVXLNSA-N 412.537 5.160 0 50 HKAA COc1ccc(F)c(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c1 12279281 VBSNJTWYNCWDBF-UHFFFAOYSA-N 414.531 5.185 0 50 HKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(F)cc2F)C3)cc1 14981654 IVAHFFRFHVNFEG-UHFFFAOYSA-N 411.448 5.044 0 50 HKAA CCn1cc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cn1 20602770 QSJAOVYQRFDJRZ-UHFFFAOYSA-N 401.848 5.262 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H]3CC[C@H]2C2(C)OCCO2)C1 257347477 IXDXUHKVPQMDIH-ISBCMVRGSA-N 404.591 5.340 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5cccs5)CC[C@@]43C)[C@@H]1CCC2=O 257349853 RUXMZJKPKQJENT-KQAHGGQMSA-N 400.584 5.885 0 50 HKAA CC[C@H](CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C 257350600 YQQOGXLLGWWKQH-LBWDIRTNSA-N 414.718 8.169 0 50 HKAA O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587662 JRXBJLBOTFHFGM-INIZCTEOSA-N 406.407 5.581 0 50 HKAA Cc1ccc(N2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1Cl 720122 SYYVDNUWNJRNKF-UHFFFAOYSA-N 404.941 5.129 0 50 HKAA COc1ccc([C@@H]2[C@@H](Oc3ccccc3C)C(=O)N2c2ccccc2Cl)cc1OC 720339 AWEMJCHBVKGAFA-DHIUTWEWSA-N 423.896 5.201 0 50 HKAA O=C(NC(=S)Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1 1172617 LNMBGVFMQRZGOW-UHFFFAOYSA-N 407.882 5.275 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(F)cc2)sc(C)c1-c1ccc(F)cc1 2101731 XSUACQGWWJRGCT-UHFFFAOYSA-N 401.434 5.431 0 50 HKAA CCOc1ccccc1-c1cc(C(=O)Nc2cccnc2Cl)c2ccccc2n1 2761281 RPLDLLHOQGODIB-UHFFFAOYSA-N 403.869 5.601 0 50 HKAA Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1 2849023 VQWSUALZZALCIX-UHFFFAOYSA-N 420.321 5.615 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1Cl 2862032 NTKCFTJNBQMHBQ-UHFFFAOYSA-N 424.913 5.220 0 50 HKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(Cl)c(O)c(Cl)c1 2868470 QXUYTGXODSUVQS-UHFFFAOYSA-N 409.096 5.804 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 2978878 BJRYAHLILVEGFU-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA CCOC(=O)C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)c1ccc(C)cc1 3627124 RJAOEUXEOXNEKT-OAQYLSRUSA-N 415.489 5.043 0 50 HKAA C[C@@H](NC(=O)c1ccc(Cl)cc1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4689657 XGGBARLAHWPQPQ-CQSZACIVSA-N 414.288 5.704 0 50 HKAA Fc1ccc(CSCc2nnc(S)n2-c2ccc(Cl)cc2)c(Cl)c1 6829158 OGOAVPYKKMSVEP-UHFFFAOYSA-N 400.331 5.435 0 50 HKAA Cc1ccc(-n2c(S)nnc2-c2ccc(COc3cc(C)ccc3C(C)C)o2)cc1 17091935 LYOAQNYIFNIHIS-UHFFFAOYSA-N 419.550 6.135 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(F)cc1C 169822334 CJJQSWYAAIGFPO-UHFFFAOYSA-N 400.170 5.585 0 50 HKAA O[C@@H](COc1ccccc1Cl)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 624283 UBWGHMGWAIGKMP-OAHLLOKOSA-N 420.723 6.195 0 50 HKAA Cc1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccccc2)cc1 744049 SMALZTGTKZFCDT-UHFFFAOYSA-N 406.536 5.035 0 50 HKAA COc1cc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)ccc1NC(=O)c1ccco1 873291 ZMUMVBJYXAWKES-UHFFFAOYSA-N 420.396 5.192 0 50 HKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc(Br)cc1 989868 VJKHLOIUGMZSFD-UHFFFAOYSA-N 411.230 5.649 0 50 HKAA CCCc1cc(C(N)=O)c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)s1 1073777 MMIJZEAHXMITFY-UHFFFAOYSA-N 419.506 5.168 0 50 HKAA O=C(CC1c2ccccc2Oc2ccccc21)Nc1ccc(Cc2ccncc2)cc1 1095601 DQLYUYNQFYWMLN-UHFFFAOYSA-N 406.485 5.939 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N4[C@@H](C)CCC[C@@H]4C)cc3n2)cc1 1212564 BDGRAUFWJPBQKY-GJZGRUSLSA-N 416.447 5.127 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C(C)(C)CC)C2 2089632 APWNIMXVVSYTEU-ZDUSSCGKSA-N 405.585 5.780 0 50 HKAA Cc1ccc(C2(c3ccc(C)cc3)C[C@@H]2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 2309136 TVHYLXYSXXTWQM-JOCHJYFZSA-N 409.451 6.267 0 50 HKAA Cc1ccc2nc(NC(=O)CSc3nccn3-c3ccc(Cl)cc3)sc2c1 2723699 OJZCWGXGMBNUKZ-UHFFFAOYSA-N 414.943 5.175 0 50 HKAA COc1cccc(OCc2ccc(C(=O)Nc3cccc(Br)c3)cc2)c1 2759767 JWDNNGKBNJYTGB-UHFFFAOYSA-N 412.283 5.289 0 50 HKAA CSc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 2874707 RPCHSHZTBTZFDP-UHFFFAOYSA-N 415.605 5.810 0 50 HKAA CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4654858 IOWMKBFJCNLRTC-RNCHBCSGSA-N 402.663 6.360 0 50 HKAA endogenous,in-man O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1 4704859 OVLWEMDKHZCZKK-UHFFFAOYSA-N 418.468 5.109 0 50 HKAA COCc1ccc(CN2CC[C@@H](c3ccc(F)cc3F)Sc3ccccc32)o1 12243333 RTIOEVOTYUGUPA-NRFANRHFSA-N 401.478 5.948 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@H]32)C1 12379287 HONOKMUVEQPOAM-TXLJJDLMSA-N 412.614 6.256 0 50 HKAA biogenic COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccc(C)o3)C2)cc1 14977896 PCENDZGHMHYABD-HXUWFJFHSA-N 404.510 5.114 0 50 HKAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cnn(Cc3ccc(F)cc3Cl)c2)cc1 17092842 LRKOITYYWYEYTN-CQSZACIVSA-N 421.925 5.038 0 50 HKAA O=C(NCc1ccccn1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 245256088 NNDAFHZMYZKVOO-BNELBPEVSA-N 409.533 5.308 0 50 HKAA N=C(O)CSc1nnc(SC(Cc2ccccc2)Cc2ccccc2)s1 328593135 GDTJNPDBTDIOPV-UHFFFAOYSA-N 401.582 5.112 0 50 HKAA CC(=O)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1C 497501783 SQHQCODYLBRJOK-UHFFFAOYSA-N 412.411 5.208 0 50 HKAA Cc1ccnc(Oc2ccc(NC(=O)c3ccc(-n4cnc5ccccc54)cc3)cc2)n1 1875279478 MJLHRIQFPASQOX-UHFFFAOYSA-N 421.460 5.169 0 50 HKAA Cc1c[nH]c(-c2ccc(NC(=O)c3ccc(Nc4ncnc5ccccc45)cc3)cc2)n1 1875335060 QXHIBSRFDKCKTN-UHFFFAOYSA-N 420.476 5.324 0 50 HKAA C[C@H](OC(=O)Cc1cc2c(ccc3ccccc32)o1)c1nnc(-c2ccccc2)s1 2325851736 HQPPFXJMUWEFEI-HNNXBMFYSA-N 414.486 5.951 0 50 HKAA Brc1ccc(-c2cn3c4ccccc4nc3n2CCN2CCCCC2)cc1 708906 HMZFNUUBOUJUFC-UHFFFAOYSA-N 423.358 5.204 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(-c3ccccn3)cccc12 1096654 RVGLHSLGNSOYFR-UHFFFAOYSA-N 404.853 5.062 0 50 HKAA COc1ccccc1Oc1coc2cc(OC(=O)/C=C/c3ccccc3)ccc2c1=O 1129562 JKLGXEIPGBSGGK-SDNWHVSQSA-N 414.413 5.213 0 50 HKAA biogenic COc1ccc2c(c1)[C@@H](OC(C)=O)C(C)(C)[C@H](c1cccc(Br)c1)N2 1171054 LQTWEDIOPZUNFV-RBUKOAKNSA-N 404.304 5.255 0 50 HKAA Cc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccc(Cl)cc2)cc1 1790016 ONMIPROXMUMFEL-UHFFFAOYSA-N 419.981 6.805 0 50 HKAA CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)c(C(C)(C)CC)c1 2166505 BIRGNKBFQWSRPE-UHFFFAOYSA-N 411.542 5.778 0 50 HKAA Cc1ccc(NC(=O)/C=C/c2ccc(CC(C)C)cc2)cc1I 2383619 IXBIYXQEGDVQPQ-PKNBQFBNSA-N 419.306 5.450 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(Cl)c(Cl)c1 2835588 XOZZEMDLWZCGJO-UHFFFAOYSA-N 419.230 5.101 0 50 HKAA CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc2c1CCCCCCCCCCC2 6758435 PPFHSZBBHMRHIV-CCEZHUSRSA-N 421.559 5.114 0 50 HKAA Cc1c(C(=O)N(C)CC(C)C)sc2ncnc(N[C@H]3CCCc4ccccc43)c12 12190082 SSBJASCQJJNTQW-SFHVURJKSA-N 408.571 5.217 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(F)ccc1F 17082844 SNWKSAMXMMTTBB-UHFFFAOYSA-N 404.463 5.289 0 50 HKAA CC(C)(C)[C@@H]1CCc2sc(C(=O)NCc3cnc(-c4ccccc4)s3)cc2C1 17088667 DQJIDQRWZDMAKV-QGZVFWFLSA-N 410.608 5.953 0 50 HKAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCCN(Cc2cccs2)CC1 19771244 UDNQHCSFKSUUNU-UHFFFAOYSA-N 423.582 5.285 0 50 HKAA CC(=O)OC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C 25552848 FUUPHHVMOSNLTD-IMIDKQIJSA-N 422.653 7.691 0 50 HKAA Cc1ccc(-c2cc3n(n2)[C@@H](c2ccc(F)cc2)[C@H]2COc4ccccc4C2=N3)cc1 45068571 KFRKWBGBKRLORR-LVXARBLLSA-N 409.464 5.730 0 50 HKAA O=C(c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCC[C@@H](c2ccn[nH]2)C1 170618159 KCESUJBTHZXKJP-MRXNPFEDSA-N 415.415 5.241 0 50 HKAA CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)Nc1ccc(O)cc1C 215978279 WUZWFRWVRHLXHZ-DDHXBNBWSA-N 409.614 7.785 0 50 HKAA Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1[C@@H](c1cccnc1Cl)CC(=O)O2 253399002 CNKBJGKDWMHRAD-QGZVFWFLSA-N 417.848 5.258 0 50 HKAA biogenic c1ccc([C@]23N=N[C@](c4ccccc4)([C@@H]4c5ccccc5[C@H]42)[C@@H]2c4ccccc4[C@@H]23)cc1 253588927 ZGICMEIBGZXTNZ-XFKPVUIASA-N 410.520 7.019 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346706 SJZZRXMQSAXCFD-QJESZBTJSA-N 418.662 5.763 0 50 HKAA COc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@H]3c3cccs3)n2)cc1 1857799117 OFPYOBZDGLKIJC-MSOLQXFVSA-N 417.490 5.216 0 50 HKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2ccc(C=O)cc2)cc1 1875365072 JYLZWRDECNVIAX-UHFFFAOYSA-N 400.887 5.056 0 50 HKAA COC(=O)c1c(-c2ccc(Br)cc2)csc1NC(=O)c1ccc(C)o1 656024 RDOQFXGABSNIMJ-UHFFFAOYSA-N 420.284 5.118 0 50 HKAA O=C(c1sc2cccc(Cl)c2c1Cl)N1CCN(c2ccccc2F)CC1 685794 GRJNBQURIADGHF-UHFFFAOYSA-N 409.313 5.310 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2 722378 NLLNNXYKYPLARY-ZDUSSCGKSA-N 400.544 5.118 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCc5ccccc54)c3n2)cc1 815351 KUKOHMLOSJSQMZ-UHFFFAOYSA-N 418.447 5.235 0 50 HKAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3n2)cc1 1161477 NFTVVXQJBJGRFE-UHFFFAOYSA-N 411.292 5.542 0 50 HKAA Clc1ccc(-n2c(SCc3nc4ccccc4[nH]3)nnc2-c2ccccc2)cc1 1178584 POAKVIRVTUEJCW-UHFFFAOYSA-N 417.925 5.756 0 50 HKAA C[C@H](C(=O)OCc1ccccc1Cl)n1cnc2sc(-c3ccccc3)cc2c1=O 1910387 MXHKFNCACXOUJE-CQSZACIVSA-N 424.909 5.083 0 50 HKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 2079353 ULKMNMBUZSWHEU-FQEVSTJZSA-N 423.512 6.255 0 50 HKAA CCOc1ccc(-c2csc(-c3nc(-c4ccc(OCC)cc4)cs3)n2)cc1 2314048 TVXMAFLZYXPYIE-UHFFFAOYSA-N 408.548 6.398 0 50 HKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2ccc(F)cc2)CC1 2317574 JBUXRUXZYAAPOI-UHFFFAOYSA-N 420.553 5.171 0 50 HKAA O=c1c2c3c(sc2nc(SCc2ccccc2Cl)n1-c1ccccc1)CCC3 2905032 NERDVUQYGRMESB-UHFFFAOYSA-N 424.978 5.882 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2OC)C1 4578568 CNOWWDKLVCVQRY-UDFXALJUSA-N 418.924 6.378 0 50 HKAA CCOC(=O)c1c(C)[nH]c2c1cc(O)c1c2c(-c2ccccc2)nn1-c1ccccc1 5564687 KIRLGMAIXMXIDJ-UHFFFAOYSA-N 411.461 5.365 0 50 HKAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(COc2ccc(F)cc2)c1 5735845 ASPRGNKZSPLTSC-XMMPIXPASA-N 420.484 5.390 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@H]1c1cccnc1 12319079 SGUPMUHBJDUVCR-FQEVSTJZSA-N 401.432 5.791 0 50 HKAA Cl/C(=C\c1ccccc1)CN1CCC(n2c([C@@H]3CCCO3)nc3cccnc32)CC1 19745565 DGPVABQOZMSUOR-MHZRJXOASA-N 422.960 5.200 0 50 HKAA O=C(Cn1nc(-c2ccc(Br)cc2)oc1=S)c1ccc(Cl)cc1 622816 FAMZBPFXJHDFLE-UHFFFAOYSA-N 409.692 5.171 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1ccc(Cl)c2cccnc12 640507 CFSXQQVJDDTGFT-UHFFFAOYSA-N 402.064 6.459 0 50 HKAA COc1ccccc1NC(=O)c1ccc(COc2ccccc2Br)cc1 1143421 UPCCVOFRJYLYPG-UHFFFAOYSA-N 412.283 5.289 0 50 HKAA O=C(OC1CCCCC1)C(C(=O)OC1CCCCC1)c1nc2ccccc2s1 2494332 NVUZIPDWNDYTLZ-UHFFFAOYSA-N 401.528 5.132 0 50 HKAA Cc1ccccc1N1C2=[N+](CCCS2)C[C@@]1(O)c1ccc(C2CCCCC2)cc1 2598008 DGPSFXYBYSCLHC-RUZDIDTESA-N 407.603 5.213 0 50 HKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)cc1 2867734 NZUDTQQYASVKQR-GOSISDBHSA-N 411.505 5.413 0 50 HKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)oc2cc1C 2869854 MYHBREVNJDIWJV-UHFFFAOYSA-N 411.288 6.671 0 50 HKAA C[C@H](C(=O)Nc1ccc(Oc2ccccc2)cc1)N1C(=O)c2cccc3cccc1c23 2875390 NJYCESFCMSCVBB-QGZVFWFLSA-N 408.457 5.620 0 50 HKAA O=C(Nc1cccc2ccccc12)C1CCC(C(=O)Nc2cccc3ccccc23)CC1 2882154 KBMCHWIQSXOIQW-UHFFFAOYSA-N 422.528 6.377 0 50 HKAA Cc1cc2c(o1)-c1c(oc3ccc(Br)cc13)CC[C@]2(C)c1ccccc1 2893304 BUAAQHLVLQKLNS-HSZRJFAPSA-N 407.307 7.016 0 50 HKAA biogenic COc1ccccc1C(=O)N/C(=C/c1ccccc1)C(=O)Nc1ccc2ccccc2c1 2954467 UORGVULHYUCLDB-JJIBRWJFSA-N 422.484 5.258 0 50 HKAA COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2c(F)c(F)c(F)c(F)c2F)cc1 2955973 VDUBNIRNFXMNTG-FQEVSTJZSA-N 420.337 5.162 0 50 HKAA COc1cccc(NP(=O)(Oc2ccccc2Cl)Oc2ccccc2Cl)c1 3123401 WGAUIKQUMPSQOC-UHFFFAOYSA-N 424.220 6.680 0 50 HKAA COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@H](c3ccco3)C2)cc1 4188778 VBJGFVVTKDYKKW-NRFANRHFSA-N 401.491 5.767 0 50 HKAA Clc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@@H](c3cccs3)C2)cc1 4718914 VCRWKBAHQYAFOX-GOSISDBHSA-N 407.753 7.064 0 50 HKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1 4912209 USJSZPCBONHBJW-LJQANCHMSA-N 423.553 5.904 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C([C@@H](C)OC(C)=O)[C@@]4(C)CC[C@H]32)C1 5276001 MCTOSEWKAVRIKS-CUVXVXRLSA-N 400.559 5.369 0 50 HKAA CC(C)c1csc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)n1 11841304 HBOMXSOBYPCCJF-UHFFFAOYSA-N 420.022 5.229 0 50 HKAA CN(CC[C@H]1CCCCO1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 12072664 IQZYUDROTBAZGH-LJQANCHMSA-N 412.917 5.103 0 50 HKAA COc1ccc(-c2nc(CN3CCCC[C@H]3c3nc4ccccc4[nH]3)c(C)o2)c(F)c1 12316585 FKVFRWZEHSRXNW-QFIPXVFZSA-N 420.488 5.401 0 50 HKAA CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1 12401125 RDZFWEOBCIDNTH-UHFFFAOYSA-N 424.518 5.109 0 50 HKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1OC 12436946 LKSFOAXKKAKLEJ-BWKNWUBXSA-N 400.478 5.255 0 50 HKAA Cc1ccccc1C(=O)N[C@H](Sc1nc2ccccc2[nH]1)C(Cl)(Cl)Cl 13232953 STEXEUWPOQSCPY-OAHLLOKOSA-N 414.745 5.090 0 50 HKAA Cc1ccc2c(C)c(C(=O)N3CCC[C@@](CO)(Cc4cccc(Cl)c4)C3)oc2c1 14966829 RCGQLEMJXOYFFV-XMMPIXPASA-N 411.929 5.160 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)CC3=CCCCC3)C2)cc1Cl 15077333 DSQBGHVDWONLHN-GOSISDBHSA-N 418.965 5.196 0 50 HKAA COc1ccc(/C=C(/NC(=O)c2ccccc2Cl)C(=O)Nc2ccc(C)cc2)cc1 15722611 JGHQZCNDZJQIQM-PXLXIMEGSA-N 420.896 5.067 0 50 HKAA O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1c1ccccc1 22022971 XGJHAQMLCXAPEE-WQRHYEAKSA-N 416.285 6.494 0 50 HKAA 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 253613273 DSVYQBSADVVKNY-MSMUBDTHSA-N 400.691 7.733 0 50 HKAA CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 1857787730 HCXVJBMSMIARIN-VJSFXXLFSA-N 412.702 7.801 0 50 HKAA CN1CC(C)(C)N(C(=O)[C@H](CC(F)(F)F)c2cccc(Cl)c2)c2ccccc21 2325817675 KSPMADSMQSYRHQ-MRXNPFEDSA-N 410.867 5.638 0 50 HKAA CCCn1c([C@H](O)c2ccc(OCc3ccccc3)c(OC)c2)nc2ccccc21 709231 LAKOHRGWCTXDMA-XMMPIXPASA-N 402.494 5.116 0 50 HKAA CCC(=O)Nc1ccc(Oc2ccc(Oc3ccc(NC(=O)CC)cc3)cc2)cc1 865537 AIONCDUCBGQKJA-UHFFFAOYSA-N 404.466 5.968 0 50 HKAA CCOc1ccccc1Nc1nc(-c2cccc(NC(=O)c3ccccc3)c2)cs1 888717 CZKYJDDAXLTPCO-UHFFFAOYSA-N 415.518 6.205 0 50 HKAA O=C(CSc1nnc(-c2ccncc2)o1)N1c2ccccc2Sc2ccccc21 1034728 YAHQIQQFZPXTIP-UHFFFAOYSA-N 418.503 5.053 0 50 HKAA Clc1ccc(OCc2nc3ccccc3n2CCOc2ccccc2)c(Cl)c1 1146320 NDDBGTAXDGBXEG-UHFFFAOYSA-N 413.304 6.001 0 50 HKAA CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)c3ccco3)cc12 1159699 IDMIKTFGGMVETC-UHFFFAOYSA-N 406.390 5.097 0 50 HKAA biogenic Nc1ccc2nc(SCc3nc4ccccc4n3CCc3ccccc3)sc2c1 1170963 PUBRPOMNQJNMOE-UHFFFAOYSA-N 416.575 5.763 0 50 HKAA O=C(Nc1nnc(SCc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 1296866 FPVCOCILWTVKGO-UHFFFAOYSA-N 411.339 5.781 0 50 HKAA CCOc1ccc2nc(NC(=O)CCCOc3ccc(Cl)cc3C)sc2c1 2086653 SROBRHQPNUGPOD-UHFFFAOYSA-N 404.919 5.455 0 50 HKAA CC[C@@H](OC(=O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1)C(=O)c1ccccc1 2812696 SWYCBPZXVDVLAY-OAQYLSRUSA-N 421.880 5.411 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cccc(-c2cc3ccccc3oc2=O)c1 2859636 QEKBQYNXXZSXFG-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA O=C(N[C@@H]1CCCc2ccccc21)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2868165 WWCOHGJKTPDOIA-JOCHJYFZSA-N 413.908 5.758 0 50 HKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccc(C(C)C)cc1 2987918 GOORUFRCQXXQTD-UHFFFAOYSA-N 416.546 6.413 0 50 HKAA COc1ccc(OCC(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)cc1 4551465 VHYCULXTBHHFCV-MHZLTWQESA-N 415.533 5.596 0 50 HKAA Cc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ccc(-c4cccc(F)c4)cc3)C2)s1 12745907 PMIBUMICJPZQPK-IBGZPJMESA-N 422.525 5.354 0 50 HKAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)c2scc3c2CCCC3)C1 14997524 LGXVJJAPMAMVCK-KRWDZBQOSA-N 405.567 5.345 0 50 HKAA COc1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)N2CCOCC2)cc1 19773251 FLXFPVCPLOGQHI-QHCPKHFHSA-N 411.586 5.417 0 50 HKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](Cc5ccccc5)C4=O)cc3)sc2c1 100969969 VIJXDXJPQUBHPM-IBGZPJMESA-N 412.514 5.394 0 50 HKAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 253598870 GMBQZIIUCVWOCD-MQYUDJIASA-N 416.646 5.794 0 50 HKAA COc1ccc(-c2cc3ncnc(NCCN(C)c4cccc(C)c4)c3s2)cc1 1875336247 APMRCNRIIFZTPZ-UHFFFAOYSA-N 404.539 5.224 0 50 HKAA CCc1ccc(Cc2nc(C3CCCCCC3)nn2-c2ccc(OC)c(OC)c2)nc1 1875349465 YGMJUZCKIVOELL-UHFFFAOYSA-N 420.557 5.271 0 50 HKAA Cc1ccc(Cl)cc1NC(=O)c1cccc(C(=O)Nc2cc(Cl)ccc2C)c1 641767 MIVBKEDUHKWTHE-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccccc3)n2)cc1 808590 BRCIWKRQRFYEGQ-UHFFFAOYSA-N 422.488 5.394 0 50 HKAA O=C(CSc1nnc(-c2ccccc2)o1)N1c2ccccc2CCc2ccccc21 917087 UGZRPIZOMOTKCX-UHFFFAOYSA-N 413.502 5.292 0 50 HKAA O=c1[nH]c2ccc(NCc3cc(Cl)cc(Cl)c3OCc3ccccc3)cc2[nH]1 1097322 ZUFPMUGHISONHK-UHFFFAOYSA-N 414.292 5.354 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2 1188673 GRCVPJLVRGARRU-UHFFFAOYSA-N 410.495 5.123 0 50 HKAA CN(C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)C1CCCCC1 1215383 WFSIZJGTPGOOSO-BBRMVZONSA-N 412.481 5.010 0 50 HKAA CCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1OCc1ccccc1Cl 2286372 OYBPJSKZPZQLHO-UHFFFAOYSA-N 411.910 6.020 0 50 HKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1ccc(OC(=O)c2ccccc2F)cc1 2821686 BACIQCRKFMHWMM-DEDYPNTBSA-N 421.811 5.043 0 50 HKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccc(Oc2ccccc2)cc1 4542956 GOLKVYGIOKONCP-BMRADRMJSA-N 415.876 7.044 0 50 HKAA O[C@@H](c1ccc(-c2ccccc2)cc1)[C@@H](Oc1ccccc1)n1nnc2ccccc21 5491106 JRAUCXXRLYFHFF-IZZNHLLZSA-N 407.473 5.410 0 50 HKAA COc1cccc(-c2nn(-c3ccccc3)cc2CNCc2cccc(F)c2F)c1 12465945 PDVYZTNPGVDOLB-UHFFFAOYSA-N 405.448 5.116 0 50 HKAA COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CCC=C(C)C 13358271 DKNIJLWIVUCTHW-CPNJWEJPSA-N 408.538 6.119 0 50 HKAA biogenic,in-vitro CCCn1c(NC(=O)c2cc(Br)ccc2OC(F)F)nc2ccccc21 13640469 HKEUGASNOLOUMZ-UHFFFAOYSA-N 424.245 5.063 0 50 HKAA CC1CCN([C@@H](NC(=O)c2ccc(C(C)(C)C)cc2)C(Cl)(Cl)Cl)CC1 19315939 BJLZUAVCKDWWJP-QGZVFWFLSA-N 405.797 5.142 0 50 HKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20603960 BZXLNIHGLCTQSE-GFCCVEGCSA-N 411.477 6.183 0 50 HKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20603963 BZXLNIHGLCTQSE-LBPRGKRZSA-N 411.477 6.183 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc(N(C)C)cc1 169811492 NRIJBRZYITYLGP-UHFFFAOYSA-N 410.234 5.809 0 50 HKAA O=C1C[C@H](c2ccc(O)c(Cl)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263586304 SLCBLFQFHFPYCG-QGZVFWFLSA-N 402.881 5.523 0 50 HKAA biogenic CC[C@@H]1CCCC[C@@H]1C(=O)N[C@H]1CCC(C)(C)C[C@H]1CNc1ccc(C(C)=O)cn1 1875336258 AZHOIVNEWDLYOE-GBAJDQEWSA-N 413.606 5.224 0 50 HKAA Cc1sc2nc(SCCOc3ccc(OC(C)(C)C)cc3)nc(N)c2c1C 2325843146 WYIABXNZQJHONE-UHFFFAOYSA-N 403.573 5.239 0 50 HKAA Cn1cc(NC(=S)NCCSc2ccc(Cl)cc2)c(C2CCCCC2)n1 2325853709 ZYBRDONBJZEJLP-UHFFFAOYSA-N 409.024 5.200 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 647060 PSPKRTDCJWDPBF-SWLSCSKDSA-N 410.783 5.042 0 50 HKAA Nc1ccc(Oc2ccc(N)c(C(=O)c3ccccc3)c2)cc1C(=O)c1ccccc1 850562 RQBNCXDTWJEWPW-UHFFFAOYSA-N 408.457 5.105 0 50 HKAA CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1OCc1ccccc1Cl 1213971 VSDKXHCNBSNFFW-LICLKQGHSA-N 405.928 5.647 0 50 HKAA COc1ccc(CC[C@H](C)NCCC(c2ccccc2)c2ccccc2)c(OC)c1 1796372 JXENVAXFIRDHLN-NRFANRHFSA-N 403.566 5.837 0 50 HKAA COc1ccc([C@@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2311213 LQEYPGPGZRPTDS-MHZLTWQESA-N 407.513 5.733 0 50 HKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl 2754780 FARLHMCEFJBVOC-UHFFFAOYSA-N 413.905 5.808 0 50 HKAA CC(C)(C)c1ccc(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 2767509 XZQUDSJRVABXRQ-UHFFFAOYSA-N 409.533 5.767 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1C)CC[C@H](C(C)(C)C)C2 2984188 HIIZCIJLNAXRMZ-INIZCTEOSA-N 412.599 6.117 0 50 HKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)C12CC3CC(CC(C3)C1)C2 4865361 AZWVMSPGVVCWET-UHFFFAOYSA-N 417.372 5.728 0 50 HKAA O=C(CSc1nc(-c2ccccc2)cs1)Nc1ncc(Cc2ccccc2)s1 8763741 NTUASUKCOQURSP-UHFFFAOYSA-N 423.588 5.588 0 50 HKAA O=C(CCC1CCN(C(=O)c2cc3ccccc3o2)CC1)NCc1cccc(Cl)c1 11816746 GSQYNPNYPDYEAD-UHFFFAOYSA-N 424.928 5.035 0 50 HKAA CC(=O)O[C@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C)c1ccccc1 12384993 VVLNDNHZGBIEPT-DPQOWFAMSA-N 414.505 5.269 0 50 HKAA CN(CCc1ccccc1)C(=O)c1ccc2nc(Cc3cccc(Cl)c3)oc2c1 14962163 LGLFTURNWCXMKW-UHFFFAOYSA-N 404.897 5.387 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n([C@H](C)CC)c3n2)s1 20604068 VYRGBAVSOWRBJS-SECBINFHSA-N 413.490 5.735 0 50 HKAA CO[C@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C=C[C@@H]1C 43763371 VMOACLMIYWWIPS-MZBJOSPHSA-N 400.518 5.559 0 50 HKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(Br)cc4)cc3)C(=O)[C@H]2C1 101888886 GHQBARKLLMRQPO-VMDGZTHMSA-N 414.299 5.167 0 50 HKAA COc1ccc([C@@H]2C[C@H]2c2nc(C3CCCCC3)nn2-c2ccc(OC)cc2)cc1 1875348099 XGRYWFSGNDKYOG-XZOQPEGZSA-N 403.526 5.603 0 50 HKAA CC[C@@H](C(=O)N1C[C@H](C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1 2325817644 JEJRNZFDSPIFCE-BDKDTODUSA-N 418.625 6.528 0 50 HKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc(Cc2ccccc2)n1 2325852716 PRJJIHDQLVJHOJ-UHFFFAOYSA-N 413.498 5.919 0 50 HKAA C[C@@H]1CC[C@H](NCc2cccnc2Oc2cccc(C(F)(F)F)c2)c2ccccc21 2325878297 KIBJEYRCGUWIJV-ZHRRBRCNSA-N 412.455 6.621 0 50 HKAA Cc1nn(Cc2cccc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c(C)c1Cl 1069225 KSPQRGFPQZQJSW-UHFFFAOYSA-N 423.822 5.353 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)[C@]1(C)CC1(Cl)Cl 2091436 WRGJZONLDCSXHJ-INIZCTEOSA-N 421.155 5.377 0 50 HKAA CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccccc2)cc1 2838082 IZVGTPDTDOYBMG-SFHVURJKSA-N 418.562 5.760 0 50 HKAA CCSc1ccccc1C(=O)Nc1nnc(COc2ccc(Cl)cc2)s1 2856959 XHLMUNQKPDZCFQ-UHFFFAOYSA-N 405.932 5.135 0 50 HKAA O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=S)N1c1ccc(Cl)cc1 2863915 CONPUQBXAYURRO-STZFKDTASA-N 420.921 5.181 0 50 HKAA CCOP(=O)(OCC)C(NC(=O)c1ccc(Cl)cc1Cl)=C(Cl)Cl 3129812 ZICVDTUVJCIUNZ-UHFFFAOYSA-N 421.044 5.594 0 50 HKAA CCCOc1ccc(/C=C2\SC(=N)N(c3ccc(Cl)cc3)C2=O)cc1OC 4557776 ZDCJFNFTCGPGHD-OUCYFQBSSA-N 402.903 5.193 0 50 HKAA COc1ccc(C(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1OC 4810943 HZSBIIGNKOMKMF-UHFFFAOYSA-N 416.502 5.747 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1 8591069 DNBLBWLMWQSWJP-UHFFFAOYSA-N 420.852 5.480 0 50 HKAA COc1cc(CNCc2cc3ccc(OC)cc3nc2-c2ccsc2)cc(OC)c1 12028386 NPTIUFHVRPTQSE-UHFFFAOYSA-N 420.534 5.279 0 50 HKAA COc1cc2c(-c3ccccc3O)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 13125008 POEUIJCVSFDDFS-UHFFFAOYSA-N 411.461 5.272 0 50 HKAA O=C(NC[C@H]1CCCN(Cc2cccc3c2sc2ccccc23)C1)c1ccco1 14966509 YDFYGRYHQSNITC-QGZVFWFLSA-N 404.535 5.290 0 50 HKAA O=C(c1ccco1)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 14994135 HYMDDRZCFUIVCH-FQEVSTJZSA-N 402.494 5.252 0 50 HKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)c1 25581888 LWPFKCPDXILEFX-ISKFKSNPSA-N 404.897 5.899 0 50 HKAA CC1(C)CC[C@@H](C(=O)O[C@H](c2nc3ccccc3o2)C(F)(F)F)c2ccccc21 1875343294 WACQDWWSSYUPMW-RDTXWAMCSA-N 403.400 5.830 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)c3cc4ccc(C(F)(F)F)cc4[nH]3)cn2)cc1 2325876479 WRQPLQOWVDNRLV-UHFFFAOYSA-N 411.383 5.935 0 50 HKAA COc1cc(Br)c([C@H]2CC(=O)Nc3c2ccc2ccccc32)cc1OC 707612 NFOGOXLEMKJHFI-HNNXBMFYSA-N 412.283 5.094 0 50 HKAA Cc1ccc(-c2csc3ncnc(SCC(=O)Nc4ccccc4F)c23)cc1 955554 MBISWAQVCKXCCW-UHFFFAOYSA-N 409.511 5.537 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1207695 LXVKTQPMDKIABU-JLHYYAGUSA-N 411.288 5.898 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 1207851 BGWQXGLSUPFJRD-UHFFFAOYSA-N 424.909 5.648 0 50 HKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(OC)ccc4o3)c2)cc1 2860568 YIWZNOYQYLTRAJ-UHFFFAOYSA-N 402.450 5.545 0 50 HKAA CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)cc2)cc1 2871216 BWJISJJWUZFWIJ-HSZRJFAPSA-N 411.457 5.250 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)cc1)N1c2ccccc2Sc2ccccc21 2989210 NQKYBGZGJJKIBM-UHFFFAOYSA-N 410.498 7.314 0 50 HKAA Cc1cc(OC(=O)Nc2ccc(Cl)c(Cl)c2)c(Br)cc1Cl 3086145 IAJCUTMPBSMBML-UHFFFAOYSA-N 409.494 6.329 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(Cc2ccc(C)s2)C1 11765525 HLPBEDGJJBVCHH-MRXNPFEDSA-N 406.979 5.349 0 50 HKAA COc1ccccc1-c1nc(CN2CCC[C@@H](COc3ccccc3F)C2)c(C)o1 11880078 DBAXUJCCLCCYQN-GOSISDBHSA-N 410.489 5.089 0 50 HKAA S=C(Nc1ccc(Cl)c(Cl)c1)Nc1nn(Cc2ccccc2)cc1Cl 13329421 MFVHOUGJLJOFIG-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA O=C(c1cccs1)N(Cc1ccncc1)Cc1ccc(OC[C@H]2CC=CCC2)cc1 15005251 PJUZUOWWCRZTBF-QFIPXVFZSA-N 418.562 5.721 0 50 HKAA Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C/C=C/c3ccccc3)CC2=O)c(C)c1 16361871 KXIWGYLMZRQZQL-HDFUYHJRSA-N 421.544 5.887 0 50 HKAA CCN(Cc1cccc2cccnc12)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 55088200 OFCIMLLGJKIIDU-QHCPKHFHSA-N 417.597 5.020 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5CC=CC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118914011 XGZQDBRFMPJPBO-ONMDTXNYSA-N 410.598 6.032 0 50 HKAA biogenic COC(=O)CN1C(c2cccc(OC)c2)=Nc2cc(Cl)ccc2[C@H]1c1ccccc1 225510674 GHLUXFHKVWSKLG-HSZRJFAPSA-N 420.896 5.005 0 50 HKAA Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N1CCC[C@H]1c1ccccn1 825307191 BFYUUYOADRRJBM-QHCPKHFHSA-N 412.489 5.693 0 50 HKAA O=C(Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)[C@H]1CCCC[C@H]1C(=O)O 656425 YZRVOBODOUKZBP-RBUKOAKNSA-N 406.507 5.307 0 50 HKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Br)cc1)CCCCC2 666143 OGMLFITWRFVERK-UHFFFAOYSA-N 421.360 5.380 0 50 HKAA COc1cccc(NC(=O)c2c(NC(=O)c3ccccc3Cl)sc(C)c2C)c1 800774 QZKZYPPIQLBXEV-UHFFFAOYSA-N 414.914 5.532 0 50 HKAA COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc4ccccc4c3)n2)cc1 1156300 KOAHNLZNNPMRKF-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)cc1C 1243540 QADMXQKPKVFYJD-UHFFFAOYSA-N 403.305 5.228 0 50 HKAA COc1ccc(-c2cs/c(=N\c3cccc(C)c3)n2CCc2ccccc2)cc1 2581685 DVXATVQXNWNSCQ-QPLCGJKRSA-N 400.547 6.009 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 2991387 MBPFZIGPQQPLSY-UHFFFAOYSA-N 417.559 5.707 0 50 HKAA c1ccc(COc2cccc(C3N(c4ccccc4)CCN3c3ccccc3)c2)cc1 3879856 TUWFLLINFSJUJD-UHFFFAOYSA-N 406.529 6.291 0 50 HKAA Fc1nc(F)c(F)c(C2(Cc3ccccc3)c3ccccc3-c3ccccc32)c1F 4189651 OKLMPRVIBVPBHX-UHFFFAOYSA-N 405.394 6.196 0 50 HKAA CCc1ccc(-c2cc(C(=O)N3CCCC[C@H]3C)c3ccc(Cl)c(C)c3n2)cc1 6489953 KTZXOYCQXZREJS-MRXNPFEDSA-N 406.957 6.441 0 50 HKAA O=C(c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)N1CCCCCCC1 11816971 DJWKKCRORSJXMJ-UHFFFAOYSA-N 407.461 5.488 0 50 HKAA Cc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2c(F)cccc2Cl)no1 12314092 ZXWORROWIGBYGX-OAQYLSRUSA-N 409.848 5.045 0 50 HKAA CC(C)CC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)C1 12385262 GEHNHWALMCKEHV-FQEVSTJZSA-N 403.526 5.058 0 50 HKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC([C@@H](O)c2cccs2)CC1 12757642 GRMDQSRIYWEOKJ-XMMPIXPASA-N 418.562 5.810 0 50 HKAA C[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C)C(C)(C)O 13911941 BPKAHTKRCLCHEA-UBFJEZKGSA-N 416.646 5.561 0 50 HKAA fda C1=Cc2ccc(cc2)CSCc2ccc(c3ccccc23)CSCc2ccc1cc2 25694091 HQZFJRXGQLRMSL-UHFFFAOYSA-N 424.634 8.190 0 50 HKAA c1cncc(CN(Cc2ccc3c(c2)CCO3)C[C@@H]2CCCN(C3CCCCC3)C2)c1 67724874 NLZSWYWYVTZSIB-DEOSSOPVSA-N 419.613 5.063 0 50 HKAA CN1c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2C(=O)N2CCCCC[C@H]21 169766065 YRKKAYBEBBJYDP-IBGZPJMESA-N 418.324 5.038 0 50 HKAA Cc1ccc(CCCC(=O)N2C[C@H]3CCC[C@@]3(c3nc(-c4ccccc4)no3)C2)s1 225408027 CWGOKBGPXRKSQJ-NTKDMRAZSA-N 421.566 5.010 0 50 HKAA C[C@H]1Oc2ccccc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 253471342 PUPUJSFSCFRYOR-NFQMXDRXSA-N 405.497 6.252 0 50 HKAA CC[C@H](/C=C/[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 1848443781 JZVFJDZBLUFKCA-ACIWXYLISA-N 412.702 7.801 0 50 HKAA Cc1cccc(-c2cc(C(=O)n3nc(C)cc3C)c3cc(Br)ccc3n2)c1 647945 AYICQXNHCPYQRW-UHFFFAOYSA-N 420.310 5.475 0 50 HKAA COc1ccc(CNC(=O)c2cc(-c3ccccn3)nc3c(C)c(Cl)ccc23)cc1 1074011 DFPSBXFBWZDZFU-UHFFFAOYSA-N 417.896 5.197 0 50 HKAA CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccco4)cc3)nc2c1 1130787 NYUDKXVFJMQRAH-CQSZACIVSA-N 419.506 5.728 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cc4ccccc4cc3OC)n2)cc1C 1132157 DKKZWOZWYNBLGC-UHFFFAOYSA-N 404.491 5.541 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4cccs4)cc3)nc2c1 1180471 ZPOONAAQGRDDRY-UHFFFAOYSA-N 407.520 5.300 0 50 HKAA O=C(Nc1ccc2nn(-c3ccc(F)cc3)nc2c1)c1ccc(Cl)cc1Cl 1208250 WQYDLZXKYFXELM-UHFFFAOYSA-N 401.228 5.119 0 50 HKAA O=C(Nc1nnc(COc2ccccc2F)s1)Nc1ccc(Cl)cc1Cl 1243212 DIWSTQCPEMQBDK-UHFFFAOYSA-N 413.261 5.207 0 50 HKAA O=C(Nc1nnc(CSCc2ccccc2Cl)s1)Nc1ccccc1F 2325548 YVTIXXFZESISFS-UHFFFAOYSA-N 408.911 5.408 0 50 HKAA FC(F)(F)c1ccc(Cl)c(N2C[C@@H](c3ccccc3)C(c3cccs3)=N2)c1 4020674 BNCRJGJDICQYCQ-HNNXBMFYSA-N 406.860 6.428 0 50 HKAA O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccccc2)oc1NCc1ccco1 5047513 PSBPULRFCBUGCM-UHFFFAOYSA-N 414.870 5.033 0 50 HKAA Cc1nc2c(c(NC(=O)C(c3ccccc3)c3ccccc3)nn2C)c(C)c1Cl 12444804 ROTIERVUMYYUIA-UHFFFAOYSA-N 404.901 5.009 0 50 HKAA Cc1cccc(O[C@@H](C)c2nnc(SCc3c(Cl)cccc3Cl)n2C)c1 17087856 RENBJCRGALTCFN-ZDUSSCGKSA-N 408.354 5.863 0 50 HKAA Cc1nn(-c2ccccc2F)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20615144 FMXDUKOWITYCAZ-UHFFFAOYSA-N 403.407 6.626 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 253477115 DASOUCLGLBPXLC-RDJQTZJDSA-N 414.718 8.025 0 50 HKAA 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 257350537 YGJKELZDRWFHOR-QUWZSBPISA-N 404.679 6.584 0 50 HKAA O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1ccc(Cl)c(C(F)(F)F)c1 438054170 VUDLBDHWUBUDGL-UHFFFAOYSA-N 412.770 5.125 0 50 HKAA CCOc1ccc2nc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)sc2c1 1119028 IMKNQTDWBUXRMU-UHFFFAOYSA-N 417.490 5.200 0 50 HKAA CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 1153575 LHGCCFKMYMTWPP-DHZHZOJOSA-N 415.276 5.864 0 50 HKAA O=C(NC(=S)Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1cccs1 1184157 XIVMDWMFFDPNAV-UHFFFAOYSA-N 413.911 5.337 0 50 HKAA Cc1ccc(-c2nn(-c3ccccc3)cc2[C@@H]2SCC(=O)N2Cc2ccccc2)o1 1189038 QFGUMVBMVJRYGI-DEOSSOPVSA-N 415.518 5.215 0 50 HKAA COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)C(C)(C)C)ccc2c1=O 1780040 JKBUOMVOXSHNLU-UHFFFAOYSA-N 420.383 5.439 0 50 HKAA biogenic COc1ccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 2595179 ITDQILNOCQDDCP-UHFFFAOYSA-N 424.220 6.680 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N[C@H](C)c4ccccc4)c3n2)cc1 2769424 PVMGUKLXPHZQHW-OAHLLOKOSA-N 406.436 5.133 0 50 HKAA COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)cc1 2978380 TUYBZZAETXXRGT-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA 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 4273510 YMMFNKXZULYSOQ-KYKSJILJSA-N 420.678 5.554 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3[nH]c4ccccc4c3C)C2)c(C)c1 12387602 FPSRKKLGYXAUDF-HXUWFJFHSA-N 419.569 5.424 0 50 HKAA C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F 13522253 BHIBZAZKKARFIM-XRYBSMBUSA-N 420.540 6.916 0 50 HKAA in-vitro Cc1oc(-c2ccc(F)cc2)nc1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 15077154 KWCVRRPDNNIPRY-UHFFFAOYSA-N 419.422 5.130 0 50 HKAA Cc1ccc(-n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc2-c2ccccc2)cc1 18141770 VBOWMXGXBGCSRK-KDURUIRLSA-N 420.582 5.124 0 50 HKAA CCCC[Sn](CCCC)(CCCC)OC(=O)C1CCCCC1 169794895 WLTLHQPSODSFJU-UHFFFAOYSA-M 417.222 6.456 0 50 HKAA Cc1cccc(NC2CCN(C(=O)c3cc(Cc4ccccc4)ccc3O)CC2)c1 170638218 AQORIUSBVFSGIC-UHFFFAOYSA-N 400.522 5.008 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2F)cc1Cl 248380457 QDHRKMZQZDBMLG-URXFXBBRSA-N 422.887 6.120 0 50 HKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc(C)c1-c1ccccc1 950494 QOADENFTSDICDH-UHFFFAOYSA-N 405.475 5.899 0 50 HKAA Cc1c(-c2ccc(OCc3ccccc3)cc2)[nH]c2ccc(OCc3ccccc3)cc12 2522382 KRIJKJMYOVWRSJ-UHFFFAOYSA-N 419.524 7.301 0 50 HKAA in-vitro COc1ccc(CNCC[C@H](c2ccc(C)cc2)[C@H]2CCOC(C)(C)C2)cc1OC 2810391 JDMQXNFPAAYYAJ-XZOQPEGZSA-N 411.586 5.481 0 50 HKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1 5041916 IZFDNCOCDNIZNZ-RNXZQOMOSA-N 408.615 6.131 0 50 HKAA O=C(Nc1c(Cl)cccc1Cl)c1cc(Cl)cc(Cc2ccccc2)c1O 5737222 YAWPFADIPNNFMD-UHFFFAOYSA-N 406.696 6.196 0 50 HKAA COc1ccc(OC)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)c1 6127449 HVKNKCULPYIGIA-URXFXBBRSA-N 404.441 5.085 0 50 HKAA CC(C)C(=O)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1 12152936 MRPNYSNTYFRKAS-UHFFFAOYSA-N 406.501 5.027 0 50 HKAA Cc1ccc(C(=O)[C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616613 QLQLPMGTAIPFBW-GCJKJVERSA-N 408.910 5.462 0 50 HKAA FC(F)(F)c1cc(-c2ccc(Cl)cc2)nc2onc(-c3ccc4c(c3)OCO4)c12 20616846 UTLOMFAVLFRAIQ-UHFFFAOYSA-N 418.758 5.958 0 50 HKAA COc1ccc([C@H](C(C)C)N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1 252527717 DESTTWCPQLWDDR-QFIPXVFZSA-N 419.550 5.778 0 50 HKAA O=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(C(=O)O)cc2)cc1 1848350166 WVUPMKOJKIGDAM-UHFFFAOYSA-N 420.464 6.090 0 50 HKAA Fc1cc(F)cc(C(F)(F)CNc2ncnc3sc(-c4ccccc4)cc23)c1 2325853941 ITNJKMYQWLBMTD-UHFFFAOYSA-N 403.404 5.840 0 50 HKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccc(F)cc3)o1)Nc1ccccc1-2 694493 DGKQTKSIVYHCEU-IBGZPJMESA-N 406.442 5.163 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 724630 QGPAAKMMLAKYFY-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA COc1ccc(-c2c(-c3ccc(OCc4ccccc4)c(C)c3O)n[nH]c2C)cc1 1158123 YNMCOCGAVNIENC-UHFFFAOYSA-N 400.478 5.654 0 50 HKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc2c(c1)OCCO2 1184201 ZTFMDFKSRLLXJI-UHFFFAOYSA-N 406.825 5.172 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)Oc1ccc(Cl)cc1C(=O)c1ccccc1 1560964 ZCJVUZBBRFOTKX-UHFFFAOYSA-N 420.679 6.489 0 50 HKAA COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)cc1 1751093 CZQQWHXJQDWTTR-JXMROGBWSA-N 419.333 5.701 0 50 HKAA O=c1c2cc(Br)ccc2nc(SCc2ccccc2)n1-c1ccccc1 2849354 MEOFMWYZUOYHTH-UHFFFAOYSA-N 423.335 5.441 0 50 HKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 5235428 JOGJKGYXJNOUMK-GOSISDBHSA-N 417.734 5.916 0 50 HKAA O=c1[nH]c2ccccc2c(-c2ccccc2)c1-c1cc(-c2ccccc2)c2ccccc2n1 8425721 RALLAEDSTHXJMM-UHFFFAOYSA-N 424.503 7.077 0 50 HKAA Cc1cccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2cccs2)C2CC2)c1 11791178 IZACMXVTMAKTRT-UHFFFAOYSA-N 412.558 6.385 0 50 HKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)C(c1ccccc1)c1ccccc1 13282028 NYROGUHWTHZOIC-UHFFFAOYSA-N 417.512 6.309 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)N1CCN(Cc2ccc(Cl)s2)CC1 13324726 REPMTFJMXWZFPS-UHFFFAOYSA-N 404.750 5.058 0 50 HKAA Fc1cccc(CSCCc2nnc(S)n2-c2ccc(Cl)cc2Cl)c1 17089781 HAPUZBKFQOVRJB-UHFFFAOYSA-N 414.358 5.478 0 50 HKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 20605007 KXCPFILLHKVVPG-UHFFFAOYSA-N 411.811 6.269 0 50 HKAA O=C1O[C@]2(c3ccc(O)cc3Oc3cc(Oc4ccc(O)cc4)ccc32)c2ccccc21 44682034 NPOSMYDPUKBGQL-SANMLTNESA-N 424.408 5.458 0 50 HKAA in-vitro C[C@H](CCC(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 71769569 BDHCRLNWAYVODZ-ZSYRLAJZSA-N 416.646 6.598 0 50 HKAA O=S(=O)(c1ccc(-c2ccccc2)cc1)N(Cc1ccco1)Cc1cccs1 170623724 YJKCKOSUJQRGQE-UHFFFAOYSA-N 409.532 5.399 0 50 HKAA COC[C@@H](C)Oc1cccc(CN(C(=O)c2cccc3c(C)c(C)[nH]c23)C2CC2)c1 299766185 CMJYTEHUDBZNAN-MRXNPFEDSA-N 406.526 5.003 0 50 HKAA O=C(CC1(Sc2ccccc2)CCC1)Nc1ccccc1NC(=O)c1cccs1 2325824017 MFOJUHMLACPAQX-UHFFFAOYSA-N 422.575 6.044 0 50 HKAA CC(C)OC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)[C@H]1CCCO1 689132 RAVFWWFXVHDYLU-LJQANCHMSA-N 409.507 5.251 0 50 HKAA Cc1ccc(-c2csc(N3C(=O)CN=C3SCc3ccc(Cl)cc3)n2)cc1 986340 OOBDYXAOSYQCDA-UHFFFAOYSA-N 413.955 5.408 0 50 HKAA Cc1sc(NC(=O)c2cccc3ccccc23)c(C(=O)Nc2ccccc2)c1C 1111407 OWSOORVESNNYFS-UHFFFAOYSA-N 400.503 6.023 0 50 HKAA COc1ccc(Br)cc1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 1180316 SMYAPQPNIIXFBT-UHFFFAOYSA-N 409.494 5.670 0 50 HKAA O=C(CSc1nc2ccccc2o1)Nc1cc(Cl)ccc1Oc1ccccc1 1211447 LKMPGMVKBCSFSD-UHFFFAOYSA-N 410.882 6.004 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 2827072 NPQSDDOUBQUQCP-UHFFFAOYSA-N 409.711 5.484 0 50 HKAA O=C(c1ccc(CSc2ccccc2)cc1)N1CCN(c2ccccc2F)CC1 2993071 NGVOOFQOMJXWTO-UHFFFAOYSA-N 406.526 5.080 0 50 HKAA CC(=O)c1ccc(Oc2nc(-c3ccccc3)nc3sc(-c4ccccc4)cc23)cc1 3267660 LOKLFUUEDASEFG-UHFFFAOYSA-N 422.509 7.020 0 50 HKAA COc1ccc([C@@H]2CC(c3nc4ccccc4s3)=Nc3ccccc3S2)cc1 4084763 TVYUBQLONBGZQA-QFIPXVFZSA-N 402.544 6.663 0 50 HKAA COc1ccc(Cl)cc1NC(=O)CC[C@H]1CCCN(CCc2ccccc2)C1 11933311 OKIWDFYJCWQTCA-LJQANCHMSA-N 400.950 5.022 0 50 HKAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(Cc2cccc(F)c2F)CC1 12318362 DKLZGVGTPRKJTK-UHFFFAOYSA-N 423.463 5.003 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1c(F)c(F)c(F)c(F)c1F 12353779 ABRMNMWSRYGJAX-UHFFFAOYSA-N 403.310 5.178 0 50 HKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(Cc3ccsc3)C2)cc1 14970980 PSHYABPKAJDXHL-HXUWFJFHSA-N 406.551 5.274 0 50 HKAA Cc1scc(-c2nnc(SCC(=O)Nc3ccc(F)cc3F)n2C(C)C)c1C 17093144 IHEWXXRHALYRIO-UHFFFAOYSA-N 422.526 5.213 0 50 HKAA COc1cccc2cc([C@@H](C)NC(=O)c3c(C)nn(C)c3Sc3ccccc3)oc12 170596705 AKJSFVCDCSACOC-CQSZACIVSA-N 421.522 5.126 0 50 HKAA O=C1CSC2=N[C@@H]3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H](c3ccc(F)cc3)N12 245254606 AWAGYABBBLERKY-FJDSPDIVSA-N 410.489 5.203 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 257349400 NWQBDOPDVUJEGJ-LJSWJGITSA-N 404.679 6.439 0 50 HKAA O=C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 754630 SHZFSKOHLRERLS-UHFFFAOYSA-N 423.516 5.130 0 50 HKAA CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)C(Cl)(Cl)Cl)cc1 823232 VZGNYBKLJTTWBY-UHFFFAOYSA-N 401.673 5.039 0 50 HKAA biogenic Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3)ccc2C)cc1 1057620 WDKMHYKKNASERZ-UHFFFAOYSA-N 414.914 5.010 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc1 1153642 CYJRRSWKUIJUAA-UHFFFAOYSA-N 406.869 5.728 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc1 1209041 HEAGYVLDVKOOBI-UHFFFAOYSA-N 413.227 5.111 0 50 HKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(Nc4ccccc4)cc3)sc2c1 1794839 MNQJJKWYSLBHQQ-UHFFFAOYSA-N 408.910 6.559 0 50 HKAA COc1ccc(N[C@@H](CC(=O)c2ccc(Br)cc2)c2ccccc2)cc1 2841472 GYZMCSBEINYNJP-NRFANRHFSA-N 410.311 5.884 0 50 HKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(Br)cc1F 2988688 POPSERHEZDJNAQ-UHFFFAOYSA-N 400.675 5.348 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(Nc3cccc(C)c3)c3ccccc23)cc1 6783573 RPUNAHOLAVCGCG-UHFFFAOYSA-N 410.521 5.831 0 50 HKAA C1CCC(P(CCP(C2CCCCC2)C2CCCCC2)C2CCCCC2)CC1 6844807 BOUYBUIVMHNXQB-UHFFFAOYSA-N 422.618 9.281 0 50 HKAA Cc1c[nH]c(CN(C)Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)n1 11820124 UYMBHOPOXJOXBT-UHFFFAOYSA-N 411.509 5.008 0 50 HKAA Cc1cccc(CN2CCC[C@H](C(=O)Nc3ccccc3Oc3cccnc3)C2)c1 12460197 MBFNULUCGSJHGU-NRFANRHFSA-N 401.510 5.033 0 50 HKAA Sc1nnc(-c2cc(-c3cccs3)nc3ccccc23)n1CCc1ccccc1 17090070 VUOODYJXRGMPBL-UHFFFAOYSA-N 414.559 5.753 0 50 HKAA O=C1C[C@@H](Sc2nc3ccccc3s2)C(=O)N1c1cc(Cl)ccc1Cl 100668806 XWTLKJXYVYQVNJ-CQSZACIVSA-N 409.319 5.027 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC([N+](=O)[O-])=C4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257348743 IIZJIZFOGQTBIO-CXGZUFBCSA-N 415.662 8.022 0 50 HKAA CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(C)=O)c3)nc2c1 1108854 KZYFUCVJTCDGNA-NSHDSACASA-N 401.919 5.495 0 50 HKAA COc1ccc(-c2cc(C(=O)OC(C)C)c3cc(Br)ccc3n2)cc1 1230430 WHLSHGWASYVYTI-UHFFFAOYSA-N 400.272 5.238 0 50 HKAA CCCCSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2 2054773 BHPDAJYMLPRQCM-UHFFFAOYSA-N 422.638 6.676 0 50 HKAA biogenic CC(C)OC(=O)c1c(-c2ccccc2)csc1NC(=O)c1c(F)cccc1F 2088315 PDLLZYZAZPIBSA-UHFFFAOYSA-N 401.434 5.511 0 50 HKAA Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Br)c2ccccc12 2865670 SUUDTDRHIZBDFL-UHFFFAOYSA-N 410.720 5.365 0 50 HKAA CC(C)c1cccc(C(C)C)c1NC(=O)N(Cc1ccccc1)Cc1ccccc1 3086100 BHIRVABQHKLDMV-UHFFFAOYSA-N 400.566 7.168 0 50 HKAA CC(C)(C)c1ccc(OCc2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1 4452331 UGLCBRNFHHQKNM-UHFFFAOYSA-N 412.946 5.166 0 50 HKAA Cc1cc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)nc(-c2ccccc2O)n1 4957739 HKBXOJGFYCXKJH-HSZRJFAPSA-N 406.489 5.513 0 50 HKAA CCc1cccc2c(C(=O)C(=O)NC3CCCCCC3)cn(Cc3ccccc3)c12 6659314 RMOPEFUOPOTZDC-UHFFFAOYSA-N 402.538 5.274 0 50 HKAA Cc1cccc(N2C(=O)[C@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccccc4)N3C2=S)c1 9972790 LVUGLDBWWRDASM-VWNXMTODSA-N 423.541 5.124 0 50 HKAA Cc1nc(Nc2nc(CSc3ccc(Cl)cc3)cc(=O)[nH]2)nc2c(C)cccc12 18266480 PJUVXIYUNQSANS-UHFFFAOYSA-N 423.929 5.019 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)ccc21 19781647 RFBYCZYOLAFFQF-UHFFFAOYSA-N 413.565 5.141 0 50 HKAA Cc1ccc(COc2ccccc2C(=S)N2CCN(Cc3ccccc3)CC2)cc1 19842161 KQQBIWUVKBBSIF-UHFFFAOYSA-N 416.590 5.067 0 50 HKAA CCn1cc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccc(SC)cc2)c(C)n1 20450050 CGCIKAZNVXLOPC-VWLOTQADSA-N 416.594 5.562 0 50 HKAA C/C(=C/C=C\C(C)=C\C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F 215803304 BHIBZAZKKARFIM-ZFCPIDMESA-N 420.540 6.916 0 50 HKAA Cn1c(-c2ccc(Cl)cc2)c([C@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334163452 SMLVUDRGJVLNQM-HSZRJFAPSA-N 414.936 6.362 0 50 HKAA Cc1ccccc1SC1CCN(C(=O)c2ccc(NCc3ccncc3)cc2)CC1 1506422611 ACSDTOZECQDNOS-UHFFFAOYSA-N 417.578 5.399 0 50 HKAA Cc1c(Br)csc1C(=O)NC(C)(C)c1ccc(Cl)c(Cl)c1 2325874576 SEKQHZHBFUOEDC-UHFFFAOYSA-N 407.160 5.791 0 50 HKAA COc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 650483 UORPDYFRNILSCX-UHFFFAOYSA-N 413.502 5.037 0 50 HKAA COc1ccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@H]2C)cc1 869161 GOLMJSAAQDYQPW-CJAUYULYSA-N 414.505 5.228 0 50 HKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 995081 HPWPOVAIVQSEQG-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA C[C@H](Nc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1)c1ccccc1 1052889 WUKCWIDXMPXGOY-AWEZNQCLSA-N 412.442 5.080 0 50 HKAA Nc1nc(CSc2nnc(-c3cccc4ccccc34)n2-c2ccccc2)cs1 1159685 FWUJPPXHEKWVQA-UHFFFAOYSA-N 415.547 5.419 0 50 HKAA CC(C)Sc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2 2297662 AJQNTIIYLLTUHF-UHFFFAOYSA-N 420.578 5.810 0 50 HKAA biogenic CCCCOc1cccc(C(=O)Nc2nnc(SCc3ccccc3F)s2)c1 2869141 VZYKLYQUDHCWGG-UHFFFAOYSA-N 417.531 5.401 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 2869708 ZAIDIPDTFYOCPN-UHFFFAOYSA-N 408.457 6.217 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)oc2c1 2980745 USQMKKDEGGZDTG-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@H](C)C2 4423238 JBVMWQGUBAHNJH-TWLOVUBOSA-N 401.572 5.205 0 50 HKAA CC[C@@H](NC(=O)c1cc(-c2ccncc2)nc2ccc(Cl)cc12)c1ccccc1 5048342 RPSPVXQWPXBRIM-OAQYLSRUSA-N 401.897 5.831 0 50 HKAA CCn1ncc(CNC(=O)c2cc(-c3ccccc3)nc3c(C)c(Cl)ccc23)c1C 6490065 SCGCGCRZYZJOKV-UHFFFAOYSA-N 418.928 5.318 0 50 HKAA OC(c1ccccc1)(c1ccccc1)C1CCN(C(=S)Nc2cccc(F)c2)CC1 6927294 XIUWNWKUBQXZDP-UHFFFAOYSA-N 420.553 5.171 0 50 HKAA Fc1cccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1F 11937928 QFZDDLVRXWQXBR-NRFANRHFSA-N 413.556 5.407 0 50 HKAA Cc1ccccc1-c1ncc(CN2CCC(CCC(=O)Nc3ccccc3)CC2)cn1 12477885 WBXYLYDBWDFHMD-UHFFFAOYSA-N 414.553 5.083 0 50 HKAA O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1ccc(Br)cc1Cl 13153207 BVNTYTGKKBBARC-UHFFFAOYSA-N 422.754 5.732 0 50 HKAA COc1ccc(-c2cs/c(=N/C(=O)c3ccccc3)n2-c2ccc(Cl)cc2)cc1 16805999 QSLPRFPNQWLCBJ-WJTDDFOZSA-N 420.921 5.609 0 50 HKAA COc1ccccc1-n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3)nc21 20602903 RZIBKYMTXASUFG-UHFFFAOYSA-N 411.433 5.056 0 50 HKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 25782686 RVCJUPSBJKYDQG-UZLBHIALSA-N 419.308 6.436 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2[nH]1)NC1c2ccccc2-c2ccccc21 35260590 SAYWYHLPBWWRMJ-UHFFFAOYSA-N 405.910 5.195 0 50 HKAA COc1cc([C@@H]2Nc3ccc(C)cc3[C@H]3OCC[C@@H]32)cc(Br)c1OC 35360451 JYKLTNKVDBRJQY-VMDGZTHMSA-N 404.304 5.019 0 50 HKAA CC1(C)C[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1c1ccccc1 247870966 KZSPFWUYMYGYBL-QNRWOPMTSA-N 416.608 8.552 0 50 HKAA COc1cccc(C2=NN3[C@H](c4ccc(F)c(F)c4)Oc4c(OC)cccc4[C@H]3C2)c1 248243401 KFRXGTAEPNOWOS-QPPBQGQZSA-N 422.431 5.224 0 50 HKAA O=C1C[C@@H](C2CCCCC2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1 253411019 OCAVICKDMVNGDY-INIZCTEOSA-N 424.880 5.792 0 50 HKAA biogenic CC1(C)CCC[C@]2(C)[C@H]3CC[C@@H]([C@@H]31)[C@@H]2CBC[C@@H]1[C@H]2CC[C@H]3[C@H]2C(C)(C)CCC[C@]31C 254292809 IPXFSDFIJKJCCK-MTZHUSIASA-N 422.550 8.237 0 50 HKAA Cc1ccc(-c2noc(-c3ccccc3NC(=O)[C@H]3C[C@@H]3c3cccc(F)c3)n2)cc1 1775976367 LOLCMQQZBXBFNW-RTWAWAEBSA-N 413.452 5.593 0 50 HKAA 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 1857777467 YEYCQJVCAMFWCO-XBTUKZESSA-N 414.674 7.569 0 50 HKAA CN(Cc1ccc(F)cc1F)C(=O)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305802 ISKXUCKQGOWQGP-QFBILLFUSA-N 412.402 5.461 0 50 HKAA O=C(NC(Cc1ccccc1)Cc1ccccc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866616 RSHPEOJZGWQPQY-RZFKFIIISA-N 418.968 5.739 0 50 HKAA C[C@H](Oc1cccc(NC(=O)c2ccccc2Cl)c1)C(=O)c1ccc(Cl)cc1 1108707 JQEAAHPQRLVSSD-AWEZNQCLSA-N 414.288 5.896 0 50 HKAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1 1121337 TYGMKEWBRIXIOR-UHFFFAOYSA-N 406.507 5.251 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccccc2)on1 1126424 RYRIANNZNYXHDO-UHFFFAOYSA-N 418.474 5.499 0 50 HKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 1186611 GULFIQOZMJRSIO-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCC2 1188218 GBAZFKBRFHLRJU-UHFFFAOYSA-N 405.523 5.225 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 1208455 WOINFQXRWPWRJJ-UHFFFAOYSA-N 421.884 5.486 0 50 HKAA CC(=O)c1cc(C(=O)CC(=O)Nc2ccc(Cl)cc2)sc1Nc1ccccc1 1210228 PCLRGFMALZNISG-UHFFFAOYSA-N 412.898 5.559 0 50 HKAA CSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2069122 XDBXCTTYLRGZOT-UHFFFAOYSA-N 408.611 5.971 0 50 HKAA biogenic CCOc1ccccc1NC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(OC)cc1 2835297 KSBAFMQAXIHVCL-UHFFFAOYSA-N 424.884 5.252 0 50 HKAA O=C(Nc1cccc(Cl)c1)OCCOc1ccc(Cl)cc1Br 2893391 CLVDUBFXKQWLMR-UHFFFAOYSA-N 405.075 5.383 0 50 HKAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1sc2ccccc2c1Cl 2940657 ZAIQAPKCEQNWHJ-UHFFFAOYSA-N 415.754 5.988 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4281976 QCHHYMALLMRIRG-LADGPHEKSA-N 404.897 5.981 0 50 HKAA COc1ccc(CCNC(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1Cl 4543223 HZPHMSKINSIBRP-UHFFFAOYSA-N 423.123 5.047 0 50 HKAA CC(C)CC(=O)[C@H]1CCCN(Cc2nc(C(c3ccccc3)c3ccccc3)no2)C1 11771173 OAHXQKIREIGKSK-QFIPXVFZSA-N 417.553 5.077 0 50 HKAA Clc1ccc(-c2ccc(CN[C@H]3CCCc4c3cnn4-c3ccccn3)o2)cc1 12202218 KHGMKINDJVTOTE-FQEVSTJZSA-N 404.901 5.348 0 50 HKAA S=C(Nc1ccn(Cc2ccccc2Cl)n1)Nc1ccc(Cl)cc1Cl 13330840 PJGCDLBMKIQFEB-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA C[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O 42922206 NFRNVFLIULAQST-ZETCQYMHSA-N 424.662 5.520 0 50 HKAA CCCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)NC1=S 220969133 JXEITMVPQHKGRH-WQRHYEAKSA-N 421.349 5.040 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@@]12CC[C@@H](C)CN2 257359019 XYNPYHXGMWJBLV-FGBGWIGISA-N 415.662 5.367 0 50 HKAA CN(Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1)[C@H]1C[C@H]2C[C@@H](O)C[C@H]2C1 1704351801 RRAUNIGHAOABQT-TZRIAGMCSA-N 405.460 5.479 0 50 HKAA Cc1ccc(C(=O)Nc2sc(-c3ccc(F)cc3)nc2-c2ccc(Cl)cc2)cc1 1857798365 ATNUBNRFQKVSPN-UHFFFAOYSA-N 422.912 6.830 0 50 HKAA C(=C/c1ccccc1)\CSc1nnc(COc2ccccc2)n1Cc1ccco1 2206614 JEOJMCFLPAMWIZ-DHZHZOJOSA-N 403.507 5.304 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(c1ccccc1)c1ccccc1 2302182 GZPYPTIJCGUXTL-UHFFFAOYSA-N 418.496 6.574 0 50 HKAA Cc1[nH]c2ccc(-c3nnc(SCc4ccccc4)n3-c3ccccc3)cc2c1C 2821727 DZAOCVYOBMUNKU-UHFFFAOYSA-N 410.546 6.325 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cccc(Br)c1 2869255 HXUXSPBLVKNYEE-UHFFFAOYSA-N 423.335 6.287 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc(Cl)ccc1Cl 2869687 QRRMRIZQZNEYLD-UHFFFAOYSA-N 415.301 6.228 0 50 HKAA CCCC(=O)N[C@H](Oc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl 3018974 JEASQKPSQCMBME-LLVKDONJSA-N 413.943 5.638 0 50 HKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2cccc(O)c2)n1 4708223 ADUGSHQSJIPQEJ-UHFFFAOYSA-N 400.269 5.188 0 50 HKAA CCOC(=O)c1ccc(-c2ccc([C@@H]3O[C@H]4CCCC[C@@H]4c4sccc43)o2)cc1 4784297 CRUCRXHYCUGCRX-RBDMOPTHSA-N 408.519 6.331 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3ccccc3)c3cc(Cl)ccc3n2)s1 6284309 DUTFNALHCARQFI-UHFFFAOYSA-N 406.938 6.109 0 50 HKAA CCCCOc1ccc([C@H]2SCC(=O)Nc3c2c(O)nn3C2CCCCC2)cc1 13553146 BYWBJRZLPVMPJX-HXUWFJFHSA-N 415.559 5.048 0 50 HKAA S=C(Nc1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19841084 GOPWWNHBQHDSJA-UHFFFAOYSA-N 421.997 5.444 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1OC 25582696 WBKAIRMTZFADDV-GJZUVCINSA-N 414.505 5.645 0 50 HKAA Fc1cccc(Cl)c1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25782328 DXBMRRBTBWMDPJ-DENIHFKCSA-N 413.279 6.375 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=C\c1ccc3c(c1)OCO3)[C@@H]2O 230138217 JFDHIMAJTWDPBB-ORTUWQJKSA-N 418.533 5.334 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C 257348624 HKHHYUSFWJROEJ-JLLCDCETSA-N 404.679 6.584 0 50 HKAA C[C@H](C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cn(C)c2ccccc12 2325842978 OHWJRHUIONXESH-IBGZPJMESA-N 420.516 5.773 0 50 HKAA COc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1049809 QHZFDQOBUPAXNZ-UHFFFAOYSA-N 408.914 5.284 0 50 HKAA COc1ccc(CCC(=O)Nc2ccc(-c3noc(-c4ccccc4C)n3)cc2)cc1 1113861 AZCNEPKZPVXNQV-UHFFFAOYSA-N 413.477 5.292 0 50 HKAA CCC(=O)N(c1nc(-c2ccc(C)cc2)c(CC)s1)c1ccc(OC)cc1OC 1140759 GDBOGXKACUTGQO-UHFFFAOYSA-N 410.539 5.773 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(Br)c2)cc1C 1219994 JURDPBBGZBXYOD-UHFFFAOYSA-N 423.310 5.571 0 50 HKAA CCOc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2cccnc2)cc1 1247428 CLFNHLKQKIUVEM-UHFFFAOYSA-N 422.941 5.674 0 50 HKAA Cc1c(COC(=O)[C@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 1532089 OMFRMAHOUUJSGP-GUGVIDNXSA-N 422.874 6.662 0 50 HKAA in-vitro Clc1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)c(Cl)c1 2061238 JYYSVCYAAMJQOR-UHFFFAOYSA-N 416.127 6.098 0 50 HKAA Cn1c(SCc2c(Cl)cccc2Cl)nc2sc3c(c2c1=O)CCCC3 2075745 ZAYYTXQJIBIGRO-UHFFFAOYSA-N 411.379 5.473 0 50 HKAA COc1ccccc1N1C2=[N+](CCCCC2)C[C@@]1(O)c1ccc(-c2ccccc2)cc1 2385241 QXEFJTDATMWXKM-HHHXNRCGSA-N 413.541 5.013 0 50 HKAA O=C(c1ccccc1)c1ccc(-c2ccc(-c3ccc(C(=O)c4ccccc4)o3)o2)o1 2519618 ICYCOCYNXIGHML-UHFFFAOYSA-N 408.409 6.262 0 50 HKAA CCOC(=O)c1ccc(Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1 2896232 DGNAWYNHHKNJSX-UHFFFAOYSA-N 413.452 5.870 0 50 HKAA Cc1cc(C)cc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2946356 METLTICEVFWRPR-UHFFFAOYSA-N 402.519 5.906 0 50 HKAA CCOc1ccc(C2=NN(c3cccc(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 4957748 CMHFFTPOHWLPFX-XMMPIXPASA-N 406.913 6.103 0 50 HKAA COc1ccc(NCc2cc3oc(C)c(-c4ccccc4)c3cc2OC)c(OC)c1 5032027 UICWGIDUJMMWJZ-UHFFFAOYSA-N 403.478 6.046 0 50 HKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc21 20604026 DWHJGMPNPBGVKD-JTQLQIEISA-N 409.433 5.119 0 50 HKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 25782387 MBCIPQWDDXAQTN-UGKGYDQZSA-N 413.279 6.375 0 50 HKAA Clc1nc(-c2cccc(-c3ccccc3)c2)nc(-c2cccc(-c3ccccc3)c2)n1 114581961 SVNMSEVGOAHNKQ-UHFFFAOYSA-N 419.915 7.193 0 50 HKAA C[Sn](C)(C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 169817574 DHJCJDQLHZATDX-UHFFFAOYSA-N 413.147 5.499 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257348681 HYEIEAPRJMJEDC-KSMZQDBZSA-N 400.691 8.067 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257348683 HYEIEAPRJMJEDC-NBDFAWLGSA-N 400.691 8.067 0 50 HKAA CCOC(=O)/C=C/c1cc2c(cc1OC)N(C(=O)c1ccccc1)C(C)(C)C[C@@H]2C 1740816404 FAKPNDNTZLFDGH-UJGDBWEASA-N 407.510 5.204 0 50 HKAA C[C@H]1CCCC(C)(C)[C@@H]1CC[C@@H](C)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1 1875317562 CMPBKJVWAAGXLJ-NLWGTHIKSA-N 417.619 5.319 0 50 HKAA CCC[C@H](N[C@H]1CCc2cn(C(C)C)nc2C1)c1ccc(Oc2ccccc2)cc1 2325822159 GSGNMORIIOLSHJ-DHLKQENFSA-N 403.570 6.245 0 50 HKAA COc1ccc(C)cc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 641101 GBULVLHIIOAXDT-UHFFFAOYSA-N 423.079 5.568 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)COc1ccccc1 668563 YWSSYOAEEDTMCZ-UHFFFAOYSA-N 409.507 5.226 0 50 HKAA CCc1ccccc1NC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccccc1)N2 865317 DMDSCTDBRKLCFS-MJGOQNOKSA-N 414.431 5.358 0 50 HKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc(Cl)c(Cl)c1 1154264 ZIBDUCXHZUOLRQ-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA Cc1cc(OCc2c(Cl)cccc2Cl)c2c(-c3ccccc3)cc(=O)oc2c1 1797552 VFXVYIWOXDQNNV-UHFFFAOYSA-N 411.284 6.654 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)Oc1ccc(C(=O)OCc2ccccc2)cc1 2172870 KMLDUWWTTPNAFR-UHFFFAOYSA-N 416.260 5.961 0 50 HKAA O=C(CCCc1ccccc1)Oc1cc2ccccc2cc1C(=O)Nc1ccccc1 2516266 GNYYFMKZROHXTE-UHFFFAOYSA-N 409.485 6.020 0 50 HKAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc(Cl)c(Cl)c1 2840815 NJLSWBKSUYMVAZ-UHFFFAOYSA-N 403.261 5.240 0 50 HKAA CCCCOc1ccc(C(=O)Nc2ccc(I)cc2C)cc1 2969785 BFCXTPRMABLKSE-UHFFFAOYSA-N 409.267 5.031 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1ccc(CSc2ccc(Cl)cc2)cc1 2979105 NGRVWMHGPPUWMO-UHFFFAOYSA-N 421.871 6.903 0 50 HKAA Cc1ccc(CN2CCN(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CC2)cc1 13320343 WCYCUMOKVBWSKL-UHFFFAOYSA-N 411.855 5.017 0 50 HKAA O=C(Nc1ccccc1C(=O)Nc1ccccc1Cl)c1ccc(Cl)c(Cl)c1 16286058 MJQUUMLSOZGXTF-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA c1ccc(-c2csc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)n2)cc1 19867127 VEBZUBFANXMZRI-UHFFFAOYSA-N 411.574 5.722 0 50 HKAA COCc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3cccc4ccccc34)C2)o1 43056932 VGYKSUKVTWOMQW-IBGZPJMESA-N 401.510 5.349 0 50 HKAA 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 118925259 ZXERDUOLZKYMJM-XHCXGMTMSA-N 420.634 5.114 0 50 HKAA 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 253609366 OYXZMSRRJOYLLO-UMUIBFEKSA-N 402.663 6.360 0 50 HKAA CN(Cc1c(F)cccc1F)C(=O)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305772 HNUNIEVGBABOIO-LIRRHRJNSA-N 412.402 5.461 0 50 HKAA COc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1F 622164 WLGZFJBFLORGLA-UHFFFAOYSA-N 418.420 5.178 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Oc3cccc(C(C)=O)c3)c3ccccc3n2)cc1 1165094 PKOPJEWKCBOBGX-UHFFFAOYSA-N 411.457 5.722 0 50 HKAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12 1459807 PEOHWJLBZQXSDA-IRXDYDNUSA-N 402.494 5.076 0 50 HKAA COC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@@H](c1ccccc1)C2 2761566 PDRSHNSWPIRNEH-QGZVFWFLSA-N 405.519 5.368 0 50 HKAA CCOc1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)cc1Br 2861630 GNTGIDPMUVJNJN-UHFFFAOYSA-N 411.708 5.363 0 50 HKAA CCC(CC)C(=O)Nc1cccc(C(=O)NC(c2ccccc2)c2ccccc2)c1 2864881 ZVBITTDNMYETOX-UHFFFAOYSA-N 400.522 5.581 0 50 HKAA CCc1cccc(C)c1NC(=O)CCc1ccc(-c2ccc(Br)cc2)o1 4542712 NEARVRQSBDIIMO-UHFFFAOYSA-N 412.327 6.151 0 50 HKAA COc1ccc(-c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)o2)cc1Cl 4543228 RUQFVBCMGQZBGP-UHFFFAOYSA-N 419.864 6.653 0 50 HKAA COc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl 4661544 UNOAJOUPOZIZLR-UHFFFAOYSA-N 403.309 5.266 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782311 RPHYZZHFKOFWGP-NFBKMPQASA-N 408.860 5.730 0 50 HKAA Cc1ncsc1CN(Cc1ccccc1)Cc1nc(-c2cccc(F)c2)oc1C 67756835 YXVZVQKJDDRLCH-UHFFFAOYSA-N 407.514 5.756 0 50 HKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(I)c(F)cnc21 169794171 QYUPATIJPJNIRI-UHFFFAOYSA-N 418.370 5.804 0 50 HKAA in-vitro CC1(C)[C@H]2C[C@@]3(C)[C@H](C[C@H]21)[C@](C)(O)[C@H](c1ccccc1)[P@]3(=O)Cc1ccccc1 244811796 SLLAFQQDLZLOSI-CRXZREJOSA-N 408.522 6.497 0 50 HKAA COc1ccc(-c2noc([C@@H](NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2)cc1 252494294 NRIJFNXYXAWZHC-KRWDZBQOSA-N 420.296 5.179 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CCC(C)C)[C@H](c3cccs3)C2=C1O 409415408 GMKHOEXQTDVSCC-JOCHJYFZSA-N 419.550 5.599 0 50 HKAA O=C(Nc1cnc2c(c1)CCO2)c1c(F)cccc1Sc1ccc(Cl)cc1 1875307228 LBIRXADTDRUEKP-UHFFFAOYSA-N 400.862 5.213 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCCC[C@@H](C)C3)c12 1875318817 VODZDSONZMDWNQ-CYBMUJFWSA-N 417.431 5.479 0 50 HKAA CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 703467 YQKMKYDPBVWQCA-UHFFFAOYSA-N 424.327 5.148 0 50 HKAA O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)c3cccs3)ccc1-2)c1cccs1 1010648 KTSACKBDQOMKPG-UHFFFAOYSA-N 416.527 5.885 0 50 HKAA Cc1ccc(-c2csc(NC(=O)c3cc(F)c(F)cc3Cl)c2C(N)=O)cc1C 1055492 JMECYHLTXWYPOU-UHFFFAOYSA-N 420.868 5.315 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4cccs4)c3)nc2c1 1186177 FQAODZDHVOFTHV-UHFFFAOYSA-N 407.520 5.246 0 50 HKAA O=C(N[C@@H](Nc1ccccc1F)C(Cl)(Cl)Cl)c1cccc2ccccc12 2672849 CNPHJPPGVHJFIW-GOSISDBHSA-N 411.691 5.517 0 50 HKAA C[C@H](NC(=O)C[C@@H](c1ccccc1)c1cc(Br)ccc1O)c1ccccc1 2847264 LJURIXKRVNIXCD-JXFKEZNVSA-N 424.338 5.554 0 50 HKAA Clc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 5546110 GAEHUSRNWGAWOS-AOYPEHQESA-N 410.904 6.736 0 50 HKAA COCC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 12073035 DVVMTXGLVWUGGB-UHFFFAOYSA-N 415.537 5.203 0 50 HKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(Cl)c2)cc1 12196026 FIKXZGZYKWSBMH-IFMALSPDSA-N 413.279 6.375 0 50 HKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)cc1 12279145 HRXZQSSUGRQRQG-UHFFFAOYSA-N 408.502 5.123 0 50 HKAA C[C@H](CCN1CCC(Oc2ccc(C(=O)N3CCCCC3)cc2)CC1)c1ccccc1 12581853 XXAFNNROTBTCNL-JOCHJYFZSA-N 420.597 5.350 0 50 HKAA Cc1cccc2cc(CN3CCC(Cn4cccn4)CC3)c(-c3cccs3)nc12 72469365 SDWYNADHRQVXBU-UHFFFAOYSA-N 402.567 5.380 0 50 HKAA Fc1ccc(C(CCCN2CC=C(Oc3ccccc3)CC2)c2ccc(F)cc2)cc1 95918155 NQMKLEUBUQOAFG-UHFFFAOYSA-N 419.515 6.546 0 50 HKAA CN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)Cc1ccccc1 148935269 CDROQDUMZRDXKF-UHFFFAOYSA-N 400.551 5.623 0 50 HKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccc(C)o3)C2=C1O 888089122 JGZWJMGWPVWTML-QFIPXVFZSA-N 403.482 5.048 0 50 HKAA CC(C)(C)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 1775956271 HSHZZKJQJVQJGN-ZHRRBRCNSA-N 407.510 5.147 0 50 HKAA O=C(CC[C@H]1CCc2ccccc21)N(Cc1ccc2[nH]ccc2c1)Cc1cccs1 2325873615 NFYLFGNETKCWJP-OAQYLSRUSA-N 414.574 6.268 0 50 HKAA C1=C(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@@H]4CCC2)C2CCN1CC2 757959 FZQKNUWSUQBTMN-HHHXNRCGSA-N 409.577 5.601 0 50 HKAA biogenic CCOc1cc(C(=O)N(Cc2ccccc2)c2ccccn2)cc(OCC)c1OCC 851813 ATMCDMIYMBWTRQ-UHFFFAOYSA-N 420.509 5.125 0 50 HKAA Cc1cc2nc(NC(=O)c3cc(-c4ccncc4)nc4c(C)cccc34)sc2cc1C 1068253 SFAXXBNSYQODCF-UHFFFAOYSA-N 424.529 6.084 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc4ccccc34)c2)cc1 1194589 ZRMOEJNANQCYLS-UHFFFAOYSA-N 410.473 5.743 0 50 HKAA CCn1c2ccccc2c2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 2086128 BOHIFEZLMALNAQ-UHFFFAOYSA-N 406.551 5.913 0 50 HKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cc2cc(Cl)ccc2oc1=O 2789223 IMBLSNHAOOYNRM-UHFFFAOYSA-N 402.155 5.371 0 50 HKAA CCCC(=O)N(c1nc(-c2ccc(C)cc2)c(CCC)s1)c1ccccc1OC 4978801 WYALIWNJXXLQCE-UHFFFAOYSA-N 408.567 6.544 0 50 HKAA COC(=O)c1sccc1NC(=O)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 6394731 MTBBSPGDDLAEAI-UHFFFAOYSA-N 423.881 5.051 0 50 HKAA Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)CCC(F)(F)F)C2 12452584 CHYJKKCTYRJQQB-AWEZNQCLSA-N 420.456 5.034 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(c3ccc4ccccc4n3)C2)c(C)c1 12475074 MYVUQNVPHKCQFA-LJQANCHMSA-N 403.526 5.187 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cccc(Cl)c1Cl 13331506 ZIDCPXCNWUWUIW-UHFFFAOYSA-N 423.731 6.152 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1ccc(Br)o1 13601565 PIQGNGBNTOTHPT-UHFFFAOYSA-N 417.646 5.756 0 50 HKAA Cc1ccc(C)c(-n2cc(CN[C@@H](C)c3csc(C)n3)c(-c3ccccc3)n2)c1 14980898 IRKNIELSBKWCHL-SFHVURJKSA-N 402.567 5.772 0 50 HKAA CC(=O)O/C(C)=C1\CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 38303648 DQHKOPGHSPUDFM-ZYGYHXLTSA-N 400.559 5.718 0 50 HKAA C[C@@H]1C[C@]2(C)Oc3ccccc3[C@@H]3OC[C@@]1(COC(=O)Nc1ccccc1)[C@H](C)[C@H]32 244842324 UONFBIWUOHBYQS-CXTXWBBDSA-N 407.510 5.436 0 50 HKAA CN(C)Cc1ccc([C@@H]2CCCN2C(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1 952962511 CDRMWYZIHNZGSM-VWLOTQADSA-N 402.513 5.532 0 50 HKAA CC1(C)CC[C@@H](C(=O)O[C@@H](c2nc3ccccc3o2)C(F)(F)F)c2ccccc21 1875343290 WACQDWWSSYUPMW-KDOFPFPSSA-N 403.400 5.830 0 50 HKAA O=C(NCc1cccs1)c1cc(-c2ccccn2)nc2ccc(Br)cc12 1068227 FBOSFCVXLCJBTL-UHFFFAOYSA-N 424.323 5.051 0 50 HKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)C(c1ccccc1)c1ccccc1 1085346 YUOKWKZPAQTODH-UHFFFAOYSA-N 419.484 5.969 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccc(F)cc1 1158121 LLEULCVQJBFWNJ-UHFFFAOYSA-N 401.224 6.193 0 50 HKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(OCc2ccccc2)cc1 1189499 IPPYINMFUMBCTD-UHFFFAOYSA-N 421.456 5.721 0 50 HKAA Cc1cc(OCc2nc(-c3ccc(Cl)cc3Cl)no2)ccc1Br 1218565 CAOBAQIHESOIFG-UHFFFAOYSA-N 414.086 5.693 0 50 HKAA COc1cccc(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1 1839649 GXADDOMJEKODJM-UHFFFAOYSA-N 424.220 6.680 0 50 HKAA O=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc3ccccc3n12 2281429 WTFFRDJLKHXGNU-ZDLGFXPLSA-N 413.285 5.024 0 50 HKAA O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)C(c1ccccc1)c1ccccc1 2887349 HNAJJZQIFLEGDO-UHFFFAOYSA-N 418.496 5.943 0 50 HKAA O=C(Nc1ccc(Br)cc1Cl)c1ccc(OCc2ccccc2)cc1 2887433 VYVIAZWZICCFFV-UHFFFAOYSA-N 416.702 5.934 0 50 HKAA Clc1ccc(OCc2nc3ccccc3n2CCCc2ccccc2)c(Cl)c1 3094595 VQNVSELYMKNAGS-UHFFFAOYSA-N 411.332 6.555 0 50 HKAA COC(=O)c1c(NC(=O)[C@@H](C)Oc2cc(C)ccc2Cl)sc2c1CC[C@@H](C)C2 6844626 PPVAUXFKSVXODK-CHWSQXEVSA-N 421.946 5.027 0 50 HKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 12194368 FSUWUULUSKOAJS-PXNSSMCTSA-N 401.318 6.297 0 50 HKAA Cc1ccc([C@@H](C)CCN(C)Cc2nnc(SCc3ccccc3Cl)n2C)o1 14962971 NZDLBBVGKHFLOK-HNNXBMFYSA-N 418.994 5.288 0 50 HKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)cc1C 15069653 DWVDBDDGJPUOOA-DEOSSOPVSA-N 403.551 5.398 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(C(C)(C)C)cc3)s2)cc1C 17180031 KXOUYNKQRDQBQZ-UHFFFAOYSA-N 410.543 5.675 0 50 HKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C)C[C@H]4CCC[C@@]3(O4)C(=O)C[C@]12C 257348679 HXZHKSJRLUJGSY-ARBSFPCMSA-N 404.591 5.325 0 50 HKAA O=C1Nc2ccc(Cl)cc2/C1=C/c1cnc(N2CCC(C(F)(F)F)CC2)s1 263639722 GGCMFGWMWZQALR-ZSOIEALJSA-N 413.852 5.068 0 50 HKAA O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc(Cl)cc2)on1 1857800638 MUSVEJPCZTZRKB-UHFFFAOYSA-N 404.853 5.717 0 50 HKAA CCC[C@@H](CCO)NCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 1875325636 QZOCDNMVBMGQGU-VWLOTQADSA-N 419.565 5.485 0 50 HKAA COc1cccc(OC)c1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1C 941382 IFDRPQWTWZTUPX-UHFFFAOYSA-N 416.429 5.005 0 50 HKAA CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl 1171065 LLTVPUPDMHGHEX-UHFFFAOYSA-N 403.718 5.172 0 50 HKAA COc1ccc(Cl)cc1N(C(=O)Nc1cccc(Cl)c1)C1=NC[C@@H](C)S1 2872214 NOQRUQMNJZGEJT-LLVKDONJSA-N 410.326 5.532 0 50 HKAA CCOc1cc2c(cc1OCC)[C@@H](c1ccc(C)c(Br)c1)CC(=O)N2 6819458 WXJNWJIEPBOCKI-CQSZACIVSA-N 404.304 5.029 0 50 HKAA COc1ccc(NC(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1 11817103 ODQHIEPHNDDPFG-JOCHJYFZSA-N 414.505 5.489 0 50 HKAA Cc1nc(NCc2c(F)ccc(F)c2F)sc1-c1ccn(Cc2ccsc2)n1 12210894 ZQKISENTVWTVQA-UHFFFAOYSA-N 420.485 5.454 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(c3nc4ccccc4s3)C2)c(C)c1 12748035 SOMBTTWVWJVTIR-QGZVFWFLSA-N 409.555 5.249 0 50 HKAA COc1ccc(-c2nc(CN3CC[C@H](c4ccccc4Cl)C3)c(C)o2)cc1OC 14977093 GVEGCEJZIMMYGS-KRWDZBQOSA-N 412.917 5.310 0 50 HKAA COCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(F)c(OC)c2)o1 19792772 RPRVNKWZTQUQIV-RUZDIDTESA-N 420.484 5.203 0 50 HKAA COC(=O)CN1C(c2cccc(OC)c2)=Nc2cc(Cl)ccc2[C@@H]1c1ccccc1 225510635 GHLUXFHKVWSKLG-QHCPKHFHSA-N 420.896 5.005 0 50 HKAA CC1(C)[C@@H]2C[C@@H]3[C@](C)(O)[C@H](c4ccccc4)[P@](=O)(Cc4ccccc4)[C@]3(C)C[C@H]21 244811797 SLLAFQQDLZLOSI-KFJLALMVSA-N 408.522 6.497 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3ccc(Cl)cc3)C[C@@H]12 245253767 OOABHJLKLZEWKP-LHAFHPSLSA-N 408.969 6.259 0 50 HKAA c1ccc([C@]23N=N[C@](c4ccccc4)([C@H]4c5ccccc5[C@H]42)[C@H]2c4ccccc4[C@@H]23)cc1 253588926 ZGICMEIBGZXTNZ-UQJDXYMZSA-N 410.520 7.019 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 257348757 INLFWQCRAJUDCR-ZJSBUTCNSA-N 400.647 6.823 0 50 HKAA O=S(=O)(c1ccc(Oc2ccccc2)cc1)c1ccc(Oc2ccccc2)cc1 820122 UPGLMYCVFCOYJV-UHFFFAOYSA-N 402.471 6.104 0 50 HKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CC[C@@H](C)C2 830273 AAVKUHHKDQWXKX-SNVBAGLBSA-N 419.955 5.780 0 50 HKAA COc1cccc2c1N(C(=O)Cc1ccccc1)C(C)(C)c1ssc(=S)c1-2 852643 LZCKLQXYXMLEHW-UHFFFAOYSA-N 413.589 6.039 0 50 HKAA COc1ccc(OC)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1 875064 KIQJXLMODIXUGC-NRFANRHFSA-N 423.490 5.029 0 50 HKAA CCc1cccc(C)c1NC(=O)c1cc(-c2cccnc2)nc2c(Cl)cccc12 1073582 PDBROLLSSFVPPY-UHFFFAOYSA-N 401.897 6.073 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1Br 2274645 JHHRQLWHMXHIGU-IERDGZPVSA-N 421.338 6.041 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2 2490178 UXESDGGMAMNBOQ-NRFANRHFSA-N 420.582 6.231 0 50 HKAA COc1ccc(OC)c(-c2cc(C(=O)Nc3nc(C)c(C)s3)c3ccccc3n2)c1 2759787 YHLOSSUIAPHVKI-UHFFFAOYSA-N 419.506 5.245 0 50 HKAA CCCc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(F)cc1 2978418 YSAWBYPZYBIKOQ-UHFFFAOYSA-N 409.313 6.461 0 50 HKAA Cc1ccc([C@@](O)(c2ccccc2)c2nc3ccccc3n2Cc2ccccc2)cc1 4608377 MYRUZEFPPUAPRK-NDEPHWFRSA-N 404.513 5.677 0 50 HKAA Cc1cc(Br)c(NC(=O)CSc2cccc3cccnc23)cc1C 4818962 UNOBNALVACXCEW-UHFFFAOYSA-N 401.329 5.345 0 50 HKAA Cc1c(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)[nH]c2c(C)cccc12 12439390 DMWUPEYBOHIFEE-IBGZPJMESA-N 407.533 5.555 0 50 HKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)c(OC)c3)nc21 20604236 QHLLUAFIMJXKAF-JTQLQIEISA-N 421.469 5.047 0 50 HKAA CCOC1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(OC(C)=O)C(C)=O)[C@]2(C)CC1 71770106 GLUPBNAYNWZRSJ-OBRABORZSA-N 400.559 5.370 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cc2ccccc2n1C 169745214 QHCNIBQIQQKJPD-UHFFFAOYSA-N 420.229 6.234 0 50 HKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(I)cnc21 169794157 VCPBNCQKRQSUFX-UHFFFAOYSA-N 400.380 5.665 0 50 HKAA CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCC(Cc2ccccc2)CC1 225539185 QBVGYQAHDDKLBJ-UHFFFAOYSA-N 415.599 5.161 0 50 HKAA CCCN(Cc1ccc(F)cc1)C(=O)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875306243 YGNYANKCZXHMKE-FPOVZHCZSA-N 422.466 6.102 0 50 HKAA COc1ccc(NC(=O)c2cc3ccccc3c(Br)c2OC)cc1Cl 1069253 DJIPOUQMELNIMA-UHFFFAOYSA-N 420.690 5.525 0 50 HKAA Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)c1C 1141114 CJJRUYXFGBAMMF-UHFFFAOYSA-N 420.582 5.798 0 50 HKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1nc2ccccc2s1 1191751 HVWSOMMJMBHJGV-UHFFFAOYSA-N 418.088 5.711 0 50 HKAA CCOc1ccc(-[n+]2c(-c3ccc(-c4ccccc4)cc3)cn3c2CCCCC3)cc1 1771454 XRMUCZWWEOUGOV-UHFFFAOYSA-N 409.553 6.224 0 50 HKAA Clc1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c(Cl)c1 1956293 SQIFXODHCWOOKO-UHFFFAOYSA-N 400.696 7.001 0 50 HKAA COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1 2747109 NUEUQSNEDXWPGN-UHFFFAOYSA-N 416.908 5.536 0 50 HKAA Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1Cl 2766268 STHQADOIPQOYCG-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA COc1ccccc1NC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1 2846252 RRAKPWJYFOSSFR-UHFFFAOYSA-N 409.898 5.515 0 50 HKAA Cc1ccc2oc(-c3cc(NC(=O)Cc4cccc5ccccc45)ccc3O)nc2c1 2857628 SBXWMYNGCJABQN-UHFFFAOYSA-N 408.457 5.843 0 50 HKAA Oc1ccccc1-c1nnc(SCCOc2ccccc2Cl)n1-c1ccccc1 2882064 OXYZRXIOVAOPJJ-UHFFFAOYSA-N 423.925 5.464 0 50 HKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)c2sc(C)nc2C)c1 11813565 GGYGCGWDQDTNMT-JOCHJYFZSA-N 401.535 5.338 0 50 HKAA Cc1nn(C)c(Cl)c1CN[C@H]1CCCc2c1cnn2-c1ccc(C(C)(C)C)cc1 11878774 VFNNZCJRAAYEAT-FQEVSTJZSA-N 411.981 5.032 0 50 HKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 12194766 VYDIEPHOVHAUKW-PXNSSMCTSA-N 419.695 6.482 0 50 HKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 12380914 XWOMOZDSUZRXDM-INIZCTEOSA-N 424.953 5.389 0 50 HKAA S=C(Nc1cccc(Cl)c1Cl)Nc1nn(Cc2ccccc2)cc1Cl 13329405 ATGBJMGVNKVCKK-UHFFFAOYSA-N 411.745 5.701 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c(OC)c1C 14962500 AYIFZORNLLBGHF-UHFFFAOYSA-N 423.538 5.217 0 50 HKAA O=C(c1cscn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 20998620 PVEQWPBHBGGSHZ-FQEVSTJZSA-N 411.889 5.205 0 50 HKAA O=C(N[C@H]1CC[C@@H](C(=O)O)c2ccccc21)OCC1c2ccccc2-c2ccccc21 43828280 JEVWENZFSHWYMJ-VWNXMTODSA-N 413.473 5.228 0 50 HKAA in-vitro CC(C)n1ccc2ccc(C(=O)N3CCCC4=C[C@H]5C[C@@H](CN6CCCC[C@H]56)[C@@H]43)cc21 253405312 IFQVDHKHKVDYQC-HPUZDQILSA-N 417.597 5.257 0 50 HKAA biogenic Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@@H]2[C@H]3c2ccccc2)cc1 254853574 HERMCSUPISYYCQ-USDJYLPVSA-N 403.323 5.685 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C(=O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257349006 KTMRGGHFNOAMRH-PRNDSUCMSA-N 402.663 6.792 0 50 HKAA COc1cccc(-c2nc(CNc3ccc(C(C)(C)C(=O)OC(C)(C)C)cc3)co2)c1 1875316621 CODQNFZBHZFAJI-UHFFFAOYSA-N 422.525 5.582 0 50 HKAA CCCc1ccc(C(=O)NC2CCC(NC(=O)[C@@H](C)CC3CCCC3)CC2)s1 2325853649 XSYXNPCMCYOJQP-IVMQYODDSA-N 404.620 5.074 0 50 HKAA O=C(O[C@H](c1ccc2ccccc2c1)C(F)(F)F)c1cccc(Nc2ncccn2)c1 2325861983 FFYAVQLTGNLGMY-HXUWFJFHSA-N 423.394 5.834 0 50 HKAA CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2cccc(Br)c2)cc1 715199 DEUDBEKAXGPTPN-OAQYLSRUSA-N 423.310 5.619 0 50 HKAA CSc1nnc2c(n1)O[C@@H](c1ccc(-c3ccccc3Cl)o1)Nc1ccccc1-2 989912 KPEQSXVZCOTDBE-IBGZPJMESA-N 422.897 5.677 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1 1001986 WJBXLXXZZAPMHX-UHFFFAOYSA-N 410.688 5.153 0 50 HKAA CCOC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 1808645 JGNIAFXBZWALIW-UHFFFAOYSA-N 403.869 5.871 0 50 HKAA O=C(Nc1nc(-c2ccc(OC(F)F)cc2)cs1)c1cc(-c2ccccc2)on1 2792095 ICMUUFIXMCYNIW-UHFFFAOYSA-N 413.405 5.319 0 50 HKAA O=C(NCCOc1ccc2c(c1)CCCC2)c1ccccc1SCc1ccccc1 2877109 ASEMJMMTLCNZHS-UHFFFAOYSA-N 417.574 5.667 0 50 HKAA Cc1ccc2nccc(C(=O)N3CCC[C@H](C(=O)c4cccc5ccccc45)C3)c2c1 11843526 NWUYDXIZBSFIMI-FQEVSTJZSA-N 408.501 5.432 0 50 HKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 12196048 KTJNUTABNDCFOS-GGAORHGYSA-N 408.860 5.730 0 50 HKAA COC(=O)c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 19924502 RIQNQVULWAGZSW-GMAHTHKFSA-N 418.880 5.369 0 50 HKAA BrC1(Br)[C@@H]2CC3=CC[C@]21CCCCCCCCCCCC3 101037996 RJLWWTDGDILRQF-QZTJIDSGSA-N 418.257 7.504 0 50 HKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3ccc(Cl)cc3)C[C@H]12 245253769 OOABHJLKLZEWKP-WZEDYSKBSA-N 408.969 6.259 0 50 HKAA Cc1ccc(N2C(=O)CC[C@H](c3nc(-c4ccncc4)no3)[C@@H]2c2cccs2)cc1 253418825 AKYVQCMHSYKIDX-GHTZIAJQSA-N 416.506 5.153 0 50 HKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1 752921 MRGVNLUQVMDOAB-UHFFFAOYSA-N 415.880 5.648 0 50 HKAA NC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc2c1CCCCC2 759411 WIFXFTPYAWAYGJ-UHFFFAOYSA-N 404.944 5.236 0 50 HKAA O=C(CSc1nnnn1-c1cccc2ccccc12)c1ccc(Cl)cc1Cl 1438117 GZBVINWMJGVMKF-UHFFFAOYSA-N 415.305 5.097 0 50 HKAA Cc1ccc(C(=O)[C@H](OC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 1840258 FEDPZWQLFDIRHM-MUUNZHRXSA-N 420.508 6.294 0 50 HKAA CCOc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1 2883370 XMXPKVKEFUFLDN-UHFFFAOYSA-N 405.498 5.110 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1OC 2884443 HRMPAJOOXIFNKJ-UHFFFAOYSA-N 418.921 5.273 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccn(Cc2c(F)cccc2Cl)n1 6219877 DWOFRXPBYNYNLO-UHFFFAOYSA-N 401.913 5.269 0 50 HKAA CCCCc1ccc(S(=O)(=O)Nc2ccn(Cc3cccc4ccccc34)n2)cc1 6502315 ZWMKCTKEARZQNE-UHFFFAOYSA-N 419.550 5.228 0 50 HKAA COc1ccc(C2=NN3[C@@H](C(=O)c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 6924998 QDYWNRZXNRZJDX-ZJSXRUAMSA-N 418.880 5.101 0 50 HKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1[nH]cnc1C)C2 11911526 PMXMJMJEQABCGL-UHFFFAOYSA-N 405.523 5.003 0 50 HKAA Cc1nc(NCc2cc3ccccc3s2)sc1-c1ccn(Cc2ccncc2)n1 12100266 FKUHWOUGSFOCSJ-UHFFFAOYSA-N 417.563 5.585 0 50 HKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 13616547 JYEFPAIQNHCQBF-YLJYHZDGSA-N 401.318 6.297 0 50 HKAA Cc1ccc(-c2cc3n(n2)[C@H](c2ccc(F)cc2)[C@H]2COc4ccccc4C2=N3)cc1 45068568 KFRKWBGBKRLORR-HFZDXXHNSA-N 409.464 5.730 0 50 HKAA CCOC(=O)Cc1ccc(Br)c(Oc2cc(Cl)cc(C#N)c2)c1F 115911391 VWKCBBOGKOBXMU-UHFFFAOYSA-N 412.642 5.011 0 50 HKAA Cc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=S)NCc2ccccc2)cc1 242284631 YIJCKDYRWWRNJJ-QHCPKHFHSA-N 403.526 5.360 0 50 HKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(Br)c1 1215524 XMLHOWXGPQRASG-UHFFFAOYSA-N 422.628 5.447 0 50 HKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2)c1ccccc1Cl 2062095 WYBOIPBVZHNCPA-UHFFFAOYSA-N 424.953 6.175 0 50 HKAA COC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc2c1CCCC2 2095779 HKGQKQIHIFYDPW-UHFFFAOYSA-N 419.955 5.842 0 50 HKAA CCc1cccc(CC)c1NC(=O)COc1c(Cl)cc(Cl)c(Cl)c1Cl 4541980 PYDJOAGNYRJAHM-UHFFFAOYSA-N 421.151 6.443 0 50 HKAA Ic1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 5053203 RPXUDQBYDNFSHT-NRFANRHFSA-N 424.285 5.647 0 50 HKAA CCCCC[C@@H]1[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)C[C@]1(O)c1ccccc1 5308847 PDXVYZCYGBPUAD-VVZGZWEYSA-N 413.605 6.889 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)c2ccccc12 12758405 UDQXBYNTCNLWLY-UHFFFAOYSA-N 423.516 5.992 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 19912366 NHNZGYINCDQNTE-JTHBVZDNSA-N 421.338 6.272 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3cccc(-n4nc(C)cc4C)c3)c(C)o2)cc1 20854200 XEFVZADSZRPIFG-UHFFFAOYSA-N 416.525 5.093 0 50 HKAA 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 43757679 PUGBZUWUTZUUCP-QQARDKSDSA-N 400.691 7.635 0 50 HKAA COc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 245298154 XOEWGIOXIAIDSZ-WPFQWDPVSA-N 424.544 6.244 0 50 HKAA CC1(C)[C@@H]2C[C@@H]1CC1=C2[C@@H]2[C@@H]([Si](C)(C)C)[C@@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 257359255 ZHHBPUOSQLCJTN-PRYNCWPYSA-N 405.614 5.123 0 50 HKAA O=C1C[C@@H](c2cccc(OC(F)F)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587782 LDVXZOMDEILGIY-IBGZPJMESA-N 418.443 5.765 0 50 HKAA C[C@H](CC[C@@H]1[C@H](C)CCCC1(C)C)Nc1cnn(-c2ccccc2S(C)(=O)=O)c1 1875317564 CMPBKJVWAAGXLJ-QWFCFKBJSA-N 417.619 5.319 0 50 HKAA O=C(OCC(=O)N1c2ccccc2CCc2ccccc21)[C@@H]1CCC[C@H]2CCCC[C@H]21 2325817657 JQWRZFPBCHBJMH-UEVCKROQSA-N 417.549 5.600 0 50 HKAA CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@@H]12 637587 JTQAZSMXECMIMP-ZKKFKWFVSA-N 417.867 5.050 0 50 HKAA COc1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(OC)cc1Cl 1190944 STMNHUYXJFYPHX-UHFFFAOYSA-N 418.880 5.825 0 50 HKAA Cc1ccc([C@@](O)(CN(Cc2ccccc2)C(=O)c2ccccc2)c2ccccc2)cc1 1205723 GKJXGZPXPQCWAS-GDLZYMKVSA-N 421.540 5.574 0 50 HKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)N(C(C)=O)c1ccccc1-2 2825403 NIJLZJUKGNSWOF-QFIPXVFZSA-N 420.538 5.102 0 50 HKAA O=C1OC(c2sc3ccccc3c2Cl)=N/C1=C/c1cccc(Br)c1 2834381 NXUFKBKBDWHCFE-UKTHLTGXSA-N 418.699 5.662 0 50 HKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2850677 CMAHAVMDNXPICA-VIFPVBQESA-N 422.628 5.527 0 50 HKAA COC(=O)c1sc2cc(NC(=S)N3c4ccccc4C[C@@H]3C)ccc2c1Cl 2857629 YQOFCIOLAPSPJX-NSHDSACASA-N 416.955 5.489 0 50 HKAA Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12193810 AMLAQUNXECBGFK-IRLDBZIGSA-N 413.279 6.375 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CN2 253498059 KWVISVAMQJWJSZ-WLLRQUHMSA-N 413.646 5.287 0 50 HKAA CCCOc1ccccc1C(=O)Nc1c(C(=O)Nc2ccccc2)oc2ccccc12 1775976524 NSFPCUSUPRAREM-UHFFFAOYSA-N 414.461 5.726 0 50 HKAA Cc1sc(NC(=O)CSc2ccc(Br)cc2)nc1-c1ccccc1 1143915 VECLUKFDDTZWOJ-UHFFFAOYSA-N 419.369 5.612 0 50 HKAA Clc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1 1257587 NBYRMFUCNYUWKG-UHFFFAOYSA-N 413.333 5.928 0 50 HKAA C[C@H](OC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(=O)c1cccc(Cl)c1 2813882 YFKINUYUIVKWAE-HNNXBMFYSA-N 407.853 5.021 0 50 HKAA CCCCn1c(C)c(C(C)=O)c2c(OCC(=O)O)c(Cl)c(Cl)c(Cl)c21 2867357 JGLWBFJCLHTJKB-UHFFFAOYSA-N 406.693 5.376 0 50 HKAA CCCOc1ccccc1[C@H]1Nc2ccccc2-c2nnc(SCCC)nc2O1 2913184 UREMXCCBTKTLMO-FQEVSTJZSA-N 408.527 5.333 0 50 HKAA CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(cc(N3CCCCC3)c3ccccc13)O2 3147065 YAWJWXXKKHOMQT-MHZLTWQESA-N 411.549 6.049 0 50 HKAA in-vitro Cc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)c1ccc(Br)o1 4512015 BTNLNRNXTLGABE-UHFFFAOYSA-N 408.255 5.213 0 50 HKAA CCc1cccc(CC)c1NC(=O)CCCCC(=O)Nc1c(CC)cccc1CC 4613997 GVPMDELPODMIHK-UHFFFAOYSA-N 408.586 6.074 0 50 HKAA COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccc5ccccc45)cc3n2)cc1 6189422 YCSMODPMCJDIPM-UHFFFAOYSA-N 408.461 5.143 0 50 HKAA CSc1cccc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)c1 12050751 PXUHUVDHXUFSKD-UHFFFAOYSA-N 402.991 5.693 0 50 HKAA CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1 12402836 GKIRPKYJQBWNGO-QPLCGJKRSA-N 405.969 6.563 0 50 HKAA fda O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(CCCc2ccccc2)C1 12436280 QEQWMVGYMPXDFY-JOCHJYFZSA-N 415.537 5.157 0 50 HKAA O=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cc(C(F)(F)F)ccc1Cl 13320345 SKIYFDOSJHNNGZ-UHFFFAOYSA-N 411.855 5.989 0 50 HKAA S=C(Nc1ccc(Br)cc1)Nc1ccn(Cc2ccccc2Cl)n1 13330831 KPJXFWKHLIEXEW-UHFFFAOYSA-N 421.751 5.156 0 50 HKAA C[C@H]1CN(C(=O)c2cccc3ccccc23)[C@H](C)CN1C(=O)c1cccc2ccccc12 16246800 SCFOJVZFZQEGGP-BGYRXZFFSA-N 422.528 5.368 0 50 HKAA CCCSc1ccccc1N1CCN(CCC[C@@H](O)c2ccc(Cl)cc2)CC1 96026890 IYMOODJKUHAUQN-JOCHJYFZSA-N 419.034 5.478 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(Cl)nc1 169745213 JEHJKYNDOIGAEA-UHFFFAOYSA-N 403.586 5.186 0 50 HKAA Cc1ccc(C2=N[C@H](c3ccc(Br)cc3)N3[C@H]2[C@H]3c2ccccc2)cc1 254853571 HERMCSUPISYYCQ-FOMDFCNTSA-N 403.323 5.685 0 50 HKAA C[C@@H]1C(=O)NCCc2ccc(OCc3cc(-c4cccc(F)c4F)ccc3F)cc21 1875359684 MSBGWZZEJYKGEY-AWEZNQCLSA-N 411.423 5.126 0 50 HKAA COC(=O)c1c(NC(=O)CCCc2ccccc2)sc2c1-c1ccccc1CC2 649510 AXRZVGZXMSYGAX-UHFFFAOYSA-N 405.519 5.262 0 50 HKAA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc(F)cc2)CC1 671366 ATAGTJKVVMBQDN-QHCPKHFHSA-N 406.526 5.008 0 50 HKAA Cc1ccc(-c2csc(NC(=O)COc3ccc(C)cc3Br)n2)cc1 726289 OSYRBICKLVXZMA-UHFFFAOYSA-N 417.328 5.207 0 50 HKAA O=C(Nc1ncc(Cc2cccc(Cl)c2)s1)c1ccccc1Br 1213769 UUGGZZUATNETHF-UHFFFAOYSA-N 407.720 5.402 0 50 HKAA CC(=O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1 1231957 FRHPXIALKDEDHG-UHFFFAOYSA-N 403.048 5.303 0 50 HKAA CCc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)c3ccccc3n2)cc1 2736946 AEBPZMVAZJDSKQ-UHFFFAOYSA-N 400.909 6.678 0 50 HKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)cc1 2853739 SMGWAHZNXGZJFX-SFHVURJKSA-N 414.578 6.407 0 50 HKAA CCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CC[C@H](C)C2 2922088 ZNSITSUHWFIZAH-LBPRGKRZSA-N 406.935 5.737 0 50 HKAA COc1ccccc1NC(=O)Nc1nnc(CSCc2ccccc2Cl)s1 8743314 BNKMVSFKYWYOBV-UHFFFAOYSA-N 420.947 5.278 0 50 HKAA CCc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCC2(c3ccccc3)CCCC2)o1 12055141 BNKFMAKMYJUSIM-DEOSSOPVSA-N 420.597 5.072 0 50 HKAA Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)c(Cl)c3)n2)cc1C 13330370 BYFMZDSHKDMVIN-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA CCC(C)(C)c1ccc2c(C(=O)N[C@H](C)c3ccc(OC)c(OC)c3)csc2c1 17088997 ZJHLCUZKQGDIIC-OAHLLOKOSA-N 411.567 6.097 0 50 HKAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cnc(C)s2)ccc1F 20541046 BRGMMJPNLDYMCH-HSZRJFAPSA-N 407.514 5.228 0 50 HKAA COc1ccc(-c2csc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)cc1OC 1775977558 ZPTVMWIUQVYVMF-UHFFFAOYSA-N 407.466 6.426 0 50 HKAA FC(F)(F)CCN1CCN=C1NCc1cccc(Oc2ccc3ccccc3c2)c1 2325863753 VQPVNPMWFNKOBQ-UHFFFAOYSA-N 413.443 5.346 0 50 HKAA CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 947499 OHYLVMRBTNTHOT-UHFFFAOYSA-N 416.429 5.194 0 50 HKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(Cl)cc4)c3n2)cc1 1132361 LLVQUYKGHJEGBV-UHFFFAOYSA-N 412.827 5.548 0 50 HKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)C1c2ccccc2Oc2ccccc21 1188925 DNVCNGYVTGDMKT-UHFFFAOYSA-N 404.680 6.523 0 50 HKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2cccc(Br)c2)c2ccccc2)cc1 1846712 DRFYVCVVKDLBBL-NRFANRHFSA-N 409.279 5.539 0 50 HKAA COc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(-c3ccccc3)cc2)cc1 1909256 OYHAUDZZBRVRGK-MHZLTWQESA-N 413.541 5.013 0 50 HKAA CCc1ccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 2248564 OTYLTDRPSUEYGL-UHFFFAOYSA-N 404.897 5.358 0 50 HKAA COC(=O)c1c(-c2ccco2)csc1NC(=O)c1c(-c2ccccc2)noc1C 2762643 XHZJZMLCUMYCIB-UHFFFAOYSA-N 408.435 5.010 0 50 HKAA CCCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C)c1-c1ccc(CCC)cc1 2767263 PHXDONXWZDPVMX-UHFFFAOYSA-N 413.461 5.744 0 50 HKAA O=C(c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12)n1nnc2ccccc21 2997865 RQVSOECBHCCGSU-UHFFFAOYSA-N 419.271 5.642 0 50 HKAA CC(C)CN(CC(C)C)C(=S)SCSC(=S)N(CC(C)C)CC(C)C 4521260 ZHJPGLVVCSNIEG-UHFFFAOYSA-N 422.795 6.208 0 50 HKAA Cc1[nH]c2ccccc2c1C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1 4759441 DICLZDRSWCGYPP-UHFFFAOYSA-N 414.490 5.292 0 50 HKAA CCOc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc(Cl)c1O 4978458 BRQMRJLNDOODIC-UHFFFAOYSA-N 416.908 6.587 0 50 HKAA Clc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc3ccccc13)O2 5772797 QPBNRMNSCNIJEN-AZGAKELHSA-N 410.904 6.736 0 50 HKAA O=C(NCc1ccc(Cl)c(Cl)c1)c1sc2cccc(Cl)c2c1Cl 6829235 UIQULWGAXRXRMI-UHFFFAOYSA-N 405.133 6.445 0 50 HKAA Cc1cc(C)c2c(C)c(C(=O)N3CCC(c4nc5ccccc5s4)CC3)oc2c1 8586672 HGHLWCZFPVKDEZ-UHFFFAOYSA-N 404.535 5.988 0 50 HKAA c1ccc(-c2ccc(-c3n[nH]cc3CNCc3cc(-c4ccccc4)on3)cc2)cc1 12298188 IYZZSTXHVWJPFP-UHFFFAOYSA-N 406.489 5.689 0 50 HKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)c(F)c1 14973450 BSQNNFFQPOCCTI-OAQYLSRUSA-N 406.423 5.606 0 50 HKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1 17045674 DXKDLYKJPPTFLA-AWEZNQCLSA-N 412.515 5.283 0 50 HKAA COc1ccccc1-c1cc(C(F)F)c2c(C)nn(Cc3cccc(Cl)c3)c2n1 20616364 SXACYQYVVPCCNY-UHFFFAOYSA-N 413.855 6.055 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 118913600 GMBQZIIUCVWOCD-DGBDVICSSA-N 416.646 5.794 0 50 HKAA biogenic CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)[C@@H](C)[C@@]1(O)c1ccc(F)cc1 229869537 FWIMWRAGFVUMJK-HYEPYWIQSA-N 403.541 6.152 0 50 HKAA CC[C@H](C)N1C(=O)CC[C@@H]1c1c(-c2ccc(Cl)cc2Cl)[nH]c2ccccc12 334163389 QVPWUQCOBURBNF-ORAYPTAESA-N 401.337 6.604 0 50 HKAA O[C@@H]1CCC[C@@]12CCCN(Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C2 1704298346 HEMHJQMTOZRGME-YADHBBJMSA-N 405.460 5.625 0 50 HKAA CC1(C)CCCc2c(N3CCC(COc4ccc(Cl)nc4)CC3)nc(Cl)nc21 1875329889 IOARJBHYDHTUMG-UHFFFAOYSA-N 421.372 5.088 0 50 HKAA Cc1cc(OCc2cccc(Cl)c2)ccc1-c1cccc(CN2CCC(O)CC2)c1 2325875475 SYQWMVPSWADXQM-UHFFFAOYSA-N 421.968 5.851 0 50 HKAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1ccc(Cl)cc1Cl 1178181 HCAKZAZYSCLARF-UHFFFAOYSA-N 401.318 5.372 0 50 HKAA Cc1ccc(O)c([C@@H](CC(=O)NCC2(c3ccccc3)CCCC2)c2ccccc2)c1 2247940 SQEOYXCYSBMMKA-DEOSSOPVSA-N 413.561 5.851 0 50 HKAA CCOc1cccc2cc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(=O)oc12 2744054 CPKYWVIMOWIPPR-UHFFFAOYSA-N 411.763 5.116 0 50 HKAA COc1ccc(NC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)cc1OC 2858519 NDOHKQSKYJTOGQ-UHFFFAOYSA-N 414.914 6.152 0 50 HKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1OC 6048329 WBKAIRMTZFADDV-BKMJKUGQSA-N 414.505 5.645 0 50 HKAA C[C@H](Sc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)NC1CCCCC1 6679203 PLJFAXLBTSUOKH-SFHVURJKSA-N 417.578 5.740 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1 12245797 LFQQJLXXFHTKAQ-HXUWFJFHSA-N 414.484 5.092 0 50 HKAA CC(=O)Nc1ccc(CN2CC[C@@H](c3cccc(F)c3)Sc3ccccc32)cc1 14997725 VSFQXAOMBISRJR-QHCPKHFHSA-N 406.526 6.028 0 50 HKAA CCCc1cc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3C)n2C)cs1 17092558 UYFOINSFOZJKBF-UHFFFAOYSA-N 420.991 5.189 0 50 HKAA COc1cccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)c1 20603803 VYGVNDBXHHHMAQ-UHFFFAOYSA-N 421.444 5.264 0 50 HKAA COc1cc2nccc(Oc3ccc(OCc4ccccc4)cc3OC)c2cc1O 79012824 OXNFBDZLZCUJGL-UHFFFAOYSA-N 403.434 5.329 0 50 HKAA CN(C)c1ccc(N(Cc2ccc[nH]2)C(=O)C[C@H](c2ccccc2)C(F)(F)F)cc1 757982380 IFLJSNNKACIVDR-OAQYLSRUSA-N 415.459 5.350 0 50 HKAA O=C(Nc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1)c1ccccc1 1775964772 BRYAXJRRAWIPAC-UHFFFAOYSA-N 424.447 6.748 0 50 HKAA CC[C@H](C(=O)N1C[C@H](C)CN(Cc2ccccc2)c2ccccc21)C1CCC(C)CC1 2325817645 JEJRNZFDSPIFCE-DKIVGPAJSA-N 418.625 6.528 0 50 HKAA Cc1cc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1C 1182598 XGUYKNWCDOOQFE-UHFFFAOYSA-N 400.887 5.049 0 50 HKAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl 1738108 SIFZUZIJSUIQHX-UHFFFAOYSA-N 404.624 5.466 0 50 HKAA CC[C@H](C)Oc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 1846524 APZFLYAEMNJIBZ-INIZCTEOSA-N 402.519 6.393 0 50 HKAA Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)c1 2577087 MVNQDYOJDNDGDK-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CCOc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2Cl)cc1 2854656 XENBBZYMSIFFCU-UHFFFAOYSA-N 419.864 5.968 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(Cl)cc1C 2979616 UXXVDNTZQTUIHW-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA O=c1cc(-c2ccc(Br)cc2)cc(-c2ccc(Br)cc2)o1 3121615 LHRVVBIOTYDCML-UHFFFAOYSA-N 406.073 5.499 0 50 HKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1C1(CCCCC1)O2 4854293 HKXIPRVZDBLVJE-INIZCTEOSA-N 403.345 5.715 0 50 HKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(Cc2[nH]c3ccccc3c2C)C1 11719612 XZFPNGCMNKBQOV-LJQANCHMSA-N 407.533 5.555 0 50 HKAA O=C(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 12111982 KGMGSSNQFXBWBZ-CQSZACIVSA-N 410.823 5.486 0 50 HKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C[C@@H]2CC=CCC2)CC1 12150666 MCKYFIBRYHNAPJ-BVAGGSTKSA-N 420.597 5.340 0 50 HKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 20615129 CCTHOLXMAPSESH-IURGJNOSSA-N 419.541 5.830 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25577087 CZQZDTLCAQYKNX-XNMGPUDCSA-N 424.931 7.044 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 257349399 NWQBDOPDVUJEGJ-IESWZAOTSA-N 404.679 6.439 0 50 HKAA Cc1csc(-c2cccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2)n1 2325822930 XCODZDOQZBTYOM-UHFFFAOYSA-N 412.942 5.456 0 50 HKAA Cc1nc(SCC(=O)Nc2c(Cl)cccc2Cl)c2c3c(sc2n1)CCC3 628494 QMEWJMMVDQMYDU-UHFFFAOYSA-N 424.378 5.526 0 50 HKAA c1cc(CSc2nc3ccccc3o2)nc(CSc2nc3ccccc3o2)c1 1027917 FLNIMOHITBNFAP-UHFFFAOYSA-N 405.504 5.949 0 50 HKAA COc1ccc(OC)c(/C=C/c2ccc(NC(=O)C(Cl)(Cl)Cl)cc2)c1 1738628 LZDHWLOTHLRTDC-ZZXKWVIFSA-N 400.689 5.183 0 50 HKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Cc1cccc2ccccc12 2285664 OCXQYKQQAWYZNV-IBVKSMDESA-N 406.529 6.361 0 50 HKAA O=C(COc1ccc(Br)cc1Cl)Nc1cc(Cl)ccc1Cl 2874392 UYMHQOSSKPHMFQ-UHFFFAOYSA-N 409.494 5.427 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(C(F)(F)F)cc1Cl 2882314 XYJUGZYFRVZXSW-QMMMGPOBSA-N 412.622 6.072 0 50 HKAA Cc1sc2nc(SCc3ccc(Cl)cc3)n(-c3ccccc3)c(=O)c2c1C 2918119 FMJIJDUIVWDWFX-UHFFFAOYSA-N 412.967 6.010 0 50 HKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc2ccccc2c1 2935175 QLDDUBISRZUKBD-UHFFFAOYSA-N 412.876 6.862 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(Cc2cccc(Cl)c2)CC1 11933133 ABNMZNNIXXMZGZ-UHFFFAOYSA-N 421.928 5.378 0 50 HKAA COc1ccccc1/C=C/CN1CCC2(CC1)C[C@@H]2C(=O)Nc1ccc(SC)cc1 12030682 RUGHKICZYGFHTB-YHCZKZFASA-N 422.594 5.171 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccc(C)cc4)nc32)cc1 20602870 OCRXHDJOHIAANJ-UHFFFAOYSA-N 405.448 6.220 0 50 HKAA O=C(Nc1ccccc1)[C@@H](Sc1ncc(-c2ccc(F)cc2)[nH]1)c1ccccc1 1875256313 HMAQMYJJQCVEDQ-NRFANRHFSA-N 403.482 5.688 0 50 HKAA CCc1ccc(-c2csc(NC(=O)c3cccnc3Cl)c2C(=O)OC)cc1 663103 KUYXWQBVLBISLA-UHFFFAOYSA-N 400.887 5.065 0 50 HKAA O=C(Nc1nnc(-c2cccnc2)s1)c1cc(-c2ccccc2)nc2ccccc12 1073340 LYHLVQBUQLBIJU-UHFFFAOYSA-N 409.474 5.068 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3Cl)s2)cc1 1168596 MJYNSQZUXMWGBY-UHFFFAOYSA-N 404.948 5.577 0 50 HKAA Cc1c2occ(-c3ccc(-c4ccccc4)cc3)c2cc2c3c(c(=O)oc12)CCCC3 2125574 CYJBRSQJRYALHS-UHFFFAOYSA-N 406.481 7.060 0 50 HKAA biogenic COc1ccc(C2=C(c3ccccc3)C(c3ccccc3)=C3C2=Cc2ccccc23)cc1 2519531 CXFUONYCISBXIZ-UHFFFAOYSA-N 410.516 7.628 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=O)c2ccc(OCC)c(Br)c2)c1 2827867 UNAOUTLVBSITJB-UHFFFAOYSA-N 419.319 5.229 0 50 HKAA Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4Cl)cc3)nc2c1 2982057 BVPMNRZJUVXHPK-UHFFFAOYSA-N 421.909 5.583 0 50 HKAA O=c1oc2cc(OCc3ccccc3Br)c(Cl)cc2c2c1CCCC2 2995358 HHYZALQWFZPATB-UHFFFAOYSA-N 419.702 5.667 0 50 HKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 6832690 FLGIVVFXBDKILZ-NRFANRHFSA-N 413.924 5.223 0 50 HKAA COc1ccc(CN(C(=O)c2ccc(C)s2)C2CC2)cc1OC1CCCCCC1 12199344 GJHSANMXJSTSKA-UHFFFAOYSA-N 413.583 5.972 0 50 HKAA CC(C)[C@@H](O)C1CCN(Cc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)CC1 12712292 PFYNJCQGDJMEFO-AREMUKBSSA-N 419.569 5.108 0 50 HKAA Cc1ccc(C2(c3noc(CN4CCC(c5ccncc5)CC4)n3)CCCC2)cc1 13595484 RPSOYZFVEBMXDL-UHFFFAOYSA-N 402.542 5.013 0 50 HKAA Cc1ccc2c(C)c(C(=O)N3CCC[C@](CO)(Cc4cccc(Cl)c4)C3)oc2c1 14966834 RCGQLEMJXOYFFV-DEOSSOPVSA-N 411.929 5.160 0 50 HKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3c2ccccc2)cc1 36372811 GAVHQAQLYGBBOE-UNMCSNQZSA-N 423.285 5.831 0 50 HKAA COc1ccccc1-c1cc(-c2ccccc2)nc2sc3c(O)cc(=O)[nH]c3c12 65363432 DJCUAASDLMJSSJ-UHFFFAOYSA-N 400.459 5.186 0 50 HKAA c1cc(-n2c3ccccc3c3ccccc32)nc(-n2c3ccccc3c3ccccc32)c1 113272954 CUQGKGMUSQKHFO-UHFFFAOYSA-N 409.492 7.276 0 50 HKAA C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]1[C@H]2C 253598873 GMBQZIIUCVWOCD-OVUKRETNSA-N 416.646 5.794 0 50 HKAA Cn1cc(CCCC(=O)N[C@H](c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21 334160700 KJKWEOWOZXUUHD-AREMUKBSSA-N 422.532 5.283 0 50 HKAA CCC[C@H](N[C@H](c1ccccc1)c1cnn(C)c1)c1ccc(Oc2ccccc2)cc1 2325822470 ZQZKFPCYHWJUPV-RRPNLBNLSA-N 411.549 6.433 0 50 HKAA Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1 598829 WUZYKBABMWJHDL-UHFFFAOYSA-N 415.968 5.635 0 50 HKAA world Cc1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 754709 FABSSSBWENSETE-DNQXCXABSA-N 410.517 5.881 0 50 HKAA COc1cc(OC)c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1Cl 1073865 JXOKQDSYFCSEMB-UHFFFAOYSA-N 422.868 5.726 0 50 HKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Br)cc3)coc2c1)c1ccco1 1105776 RJORBTBEPMINSU-UHFFFAOYSA-N 411.207 5.035 0 50 HKAA biogenic O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1Br 1118355 JSVKJHGYQJTNKE-UHFFFAOYSA-N 420.266 5.418 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc(Cl)cc2Cl)on1 1126430 XDIVSQSSMNISDK-UHFFFAOYSA-N 401.171 5.920 0 50 HKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N2CCCC2)C1 1172443 GQGXIRLPXNKMQW-AWEZNQCLSA-N 416.612 5.449 0 50 HKAA Cc1ccccc1OCC(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1203912 GKVGGEBCZQXAPD-UHFFFAOYSA-N 410.832 5.613 0 50 HKAA CCOc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)c(C)c3)s2)cc1 1322065 XKVQJSVWMNWBPW-UHFFFAOYSA-N 418.906 5.122 0 50 HKAA Clc1ccc2c(c1)N([C@H]1CCCN(Cc3ccccc3)C1)c1ccccc1S2 1553155 HRNUQLNMNFLJNC-FQEVSTJZSA-N 406.982 6.607 0 50 HKAA O=C(OC1CCCCC1)c1ccccc1-c1ccccc1C(=O)OC1CCCCC1 1705609 WXYKSYQIZPBQLT-UHFFFAOYSA-N 406.522 6.333 0 50 HKAA O=C(Nc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1Cc1ccccc1 1738384 VXORPWAYOYBWNQ-UHFFFAOYSA-N 405.803 6.561 0 50 HKAA Cc1cc(OCc2cc3c(cc2Cl)OCO3)c2c(-c3ccccc3)cc(=O)oc2c1 1902833 BYKOEODFRGXWJI-UHFFFAOYSA-N 420.848 5.730 0 50 HKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1cc(Cl)ccc1Cl 2143193 DFOXCDCVAVJQIU-UHFFFAOYSA-N 409.494 6.329 0 50 HKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1 2485668 LMCQOSYOLDVBFM-UHFFFAOYSA-N 400.478 6.053 0 50 HKAA O=C(Cc1ccc2c(=O)c(Oc3ccc(F)cc3)coc2c1)Nc1ccc(F)cc1 2998853 NCQDMAWUJHVQGF-UHFFFAOYSA-N 407.372 5.045 0 50 HKAA COc1cccc(C(=O)N2c3ccccc3[C@@H](N(C(C)=O)c3ccccc3)C[C@@H]2C)c1 4091156 SCOMFAPURDHZJH-BVZFJXPGSA-N 414.505 5.228 0 50 HKAA O=C(c1ccco1)N(Cc1ccncc1)Cc1ccc(OCc2cccc(F)c2)cc1 11782739 CXNSBWCDTKPONL-UHFFFAOYSA-N 416.452 5.235 0 50 HKAA O=C(Oc1ccc(Br)cc1F)N1CCC[C@H](c2nc3ccccc3o2)C1 170597254 NSXRBPBCGZGJMM-LBPRGKRZSA-N 419.250 5.108 0 50 HKAA COc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccccc4[C@H]3C2)cc1OC 248134198 MHPRGWUBDGDGAT-YKSBVNFPSA-N 420.896 5.600 0 50 HKAA CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 253609441 RCXPTZJNVLDKKV-XXDJJIMDSA-N 400.691 8.043 0 50 HKAA O=C(CC1CCN(Cc2ccccc2)CC1)Nc1ccc([C@H](O)c2cccs2)cc1 828051962 LLJXQMLLUXLUSW-VWLOTQADSA-N 420.578 5.071 0 50 HKAA CC1CCC2(CC1)CC(=O)c1cc3c(CC(=O)O)c(-c4ccccc4)oc3c(O)c1O2 1848442700 GHIOAXPWRNDRHD-UHFFFAOYSA-N 420.461 5.347 0 50 HKAA O=C(N1Cc2ccccc2[C@@H](C(F)(F)F)C1)C1(c2ccccc2C(F)(F)F)CC1 1875346370 BLHVFJYXUCSRHE-KRWDZBQOSA-N 413.361 5.425 0 50 HKAA C[C@H]1CC(=O)c2c(OCc3cc(-c4cccc(F)c4F)ccc3F)ccc(Cl)c21 1875358175 MGZWMAKXQUIELD-LBPRGKRZSA-N 416.826 6.693 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)Cc3ccccc3)sc3c2CCC3)cc1 722334 RLHYZODIWVGKTC-UHFFFAOYSA-N 420.534 5.069 0 50 HKAA CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1 1030851 JFNKIJKRXKPQCC-UHFFFAOYSA-N 413.113 5.374 0 50 HKAA in-vitro Cc1cc(C)c(OCC(=O)Nc2nnc(SCc3ccccc3C)s2)c(C)c1 1078192 KCMHJMOZIUMYJL-UHFFFAOYSA-N 413.568 5.082 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C)C2 1215063 NGMBOGFLFDLQAW-CQSZACIVSA-N 424.522 5.369 0 50 HKAA CCCOc1cccc(C(=O)NC(=S)Nc2nc(-c3ccc(C)cc3)cs2)c1 2821821 CMVVGZAEKKTLKA-UHFFFAOYSA-N 411.552 5.034 0 50 HKAA CCSc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 2856961 XJNSRPGQYHGANE-UHFFFAOYSA-N 404.560 6.636 0 50 HKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 2857901 JDZZCARJQMZUEX-GOSISDBHSA-N 416.521 5.778 0 50 HKAA CC(=O)Oc1ccccc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 4393977 TXPMMUNASBUDEJ-UHFFFAOYSA-N 402.475 5.449 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2s1)NCC12CC3CC(CC(C3)C1)C2 4573530 PCAJPLINOITFRY-UHFFFAOYSA-N 407.004 5.374 0 50 HKAA CC1c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc(o2)C(C)(C)c2ccc1o2 5757880 IGOJUFJYIDZRGZ-UHFFFAOYSA-N 418.533 7.502 0 50 HKAA CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20603439 NDINHNRJEPUPFT-UHFFFAOYSA-N 416.280 5.946 0 50 HKAA COc1cc(NCCCN)c2nccc(C)c2c1Oc1cccc(C(F)(F)F)c1 34894335 PPRRJSWOEFBRDQ-UHFFFAOYSA-N 405.420 5.124 0 50 HKAA in-vivo COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1 39243041 MDGYGSZQYJUTBN-RVJYAIOTSA-N 408.582 5.373 0 50 HKAA CCCC[C@@H](CC)COC(=O)c1ccc(O)cc1C(=O)OC[C@H](CC)CCCC 222982587 VEVSWAORWXDMCH-RTBURBONSA-N 406.563 6.139 0 50 HKAA C[C@H](NCc1ccnc(OC2CCOCC2)c1)c1ccccc1SC(C)(C)C 252478400 ALMROEMEZDLZHM-KRWDZBQOSA-N 400.588 5.381 0 50 HKAA CCOc1cccc(=NC2CCCCC2)c2c(C)n(-c3cccc(OC)c3)c(C)c12 254622101 DVDGBADYEXAXDG-UHFFFAOYSA-N 404.554 5.888 0 50 HKAA 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 257357772 PUGBZUWUTZUUCP-ZVQSDPQWSA-N 400.691 7.635 0 50 HKAA Cn1cc(-c2cccc(CN[C@@H](Cc3cccnc3)c3cccc(Cl)c3)c2)cn1 426077487 OLNVGZAKPYITOB-DEOSSOPVSA-N 402.929 5.209 0 50 HKAA CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCC1)Cc1ccccc1-2 677962 CGWCFNDGGRTJBN-KRWDZBQOSA-N 410.583 5.130 0 50 HKAA biogenic CC[C@@H](C)c1ccccc1OCC(=O)Nc1cccc(-c2nnc(-c3ccco3)o2)c1 692481 DRVQYMCSYOJXET-MRXNPFEDSA-N 417.465 5.528 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2C(C)C)c1 1124757 GCZMTAUNIFIXOH-UHFFFAOYSA-N 402.494 5.388 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1Cl 1176498 GGILBIXIBVFQEP-UHFFFAOYSA-N 408.354 5.111 0 50 HKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12)c1ccccc1 1183838 MLOCNVNJNKZVIH-UHFFFAOYSA-N 401.849 5.595 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccc(Br)o1 1216671 SSWBRNUMDXYJID-UHFFFAOYSA-N 419.662 5.200 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1 1533898 HFNLOMRWMXKYNW-UHFFFAOYSA-N 415.971 5.714 0 50 HKAA COC(=O)c1c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)sc2c1CCC2 2103259 DZTBHGVUIZMKOR-HXUWFJFHSA-N 423.559 5.496 0 50 HKAA CCOc1ccc(-c2cc(C(=O)Nc3ncccc3Cl)c3ccccc3n2)cc1 2749753 MDVBMIHVHOGEFQ-UHFFFAOYSA-N 403.869 5.601 0 50 HKAA CCCOc1ccc(-c2cc(C(=O)NCc3cccs3)c3ccccc3n2)cc1 2759378 QHFRUPVNZOAERF-UHFFFAOYSA-N 402.519 5.682 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C 2974821 DIDWDWOILZIOMQ-UHFFFAOYSA-N 420.896 6.334 0 50 HKAA CCOc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 4185146 YTINMYMNWOFNNR-HHHXNRCGSA-N 407.513 6.518 0 50 HKAA O=C(CC[C@H]1CCCN(C(=O)c2cccs2)C1)Nc1ccc(C(F)(F)F)cc1 14951649 TVHIRFWYCGJXJM-CQSZACIVSA-N 410.461 5.038 0 50 HKAA O=C(CSc1nccn1C1CCCCC1)Nc1cc(C(F)(F)F)ccc1Cl 15825422 FPFAEQTZXQEGMQ-UHFFFAOYSA-N 417.884 5.791 0 50 HKAA COc1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)ccc1O 409415441 ILKCYARFARKMRV-GOSISDBHSA-N 416.452 5.017 0 50 HKAA Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1 1857742782 SMANXXCATUTDDT-UHFFFAOYSA-N 404.504 5.385 0 50 HKAA Cc1csc(C[C@@H]2CCCN(C(=O)c3[nH]c4ccc(Cl)cc4c3Cl)C2)n1 2325875015 DGBLMWHYFJTWIT-LBPRGKRZSA-N 408.354 5.335 0 50 HKAA COc1cccc(C(=O)Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1 1208755 YWDDHVRZRMIJEY-UHFFFAOYSA-N 400.478 6.053 0 50 HKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccc(Cl)cc3)s2)cc1C 1295668 PBNCBNAFGUXYKR-UHFFFAOYSA-N 418.975 5.886 0 50 HKAA COc1ccc(-c2nnc(SCc3ccc(C)cc3)n2-c2ccc(Cl)cc2)cc1 1820564 IOGSTRGJABFYRI-UHFFFAOYSA-N 421.953 6.197 0 50 HKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2079084 TYPDVBZRARGSFF-UHFFFAOYSA-N 423.512 6.121 0 50 HKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 2763457 BHERYHGBRWSOOB-OAHLLOKOSA-N 412.331 5.460 0 50 HKAA CCCOc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2984012 MJXSBDKZZMBPQK-UHFFFAOYSA-N 416.852 5.274 0 50 HKAA COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(CSc2ccccc2)o1 4808931 VRMUVJGSESXMBB-UHFFFAOYSA-N 401.871 5.264 0 50 HKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1 20603687 OWBDVJYPUNCZRS-UHFFFAOYSA-N 409.392 5.040 0 50 HKAA FC(F)c1cc(-c2cccc3ccccc23)nc2c1c(C1CC1)nn2-c1ccccc1 20615410 ZHUIBSKCIFTSFH-UHFFFAOYSA-N 411.455 7.056 0 50 HKAA O=C(NCc1ccccn1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 227214448 NNDAFHZMYZKVOO-HFHBXGEPSA-N 409.533 5.308 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253480016 UKRMXWMCDFUMQY-VIKAEQBISA-N 412.702 8.233 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257349689 QIHXSWPLWOYYST-CQXBNHAKSA-N 402.663 6.648 0 50 HKAA 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@]12C 257359105 YMMFNKXZULYSOQ-KHFVSTEHSA-N 420.678 5.554 0 50 HKAA COc1ccc([C@H](NC(=O)C[C@H](c2ccsc2)n2cccc2)C(C)C)cc1OC 263587298 FHUMTYGAEUOQKU-AUSIDOKSSA-N 412.555 5.060 0 50 HKAA O=C(Cn1c(-c2ccccc2)nc2ccccc21)NCCC12CC3CC(CC(C3)C1)C2 1875352090 SUWDJEJSPIGLHU-UHFFFAOYSA-N 413.565 5.426 0 50 HKAA CC[C@H](C)c1ccc(Nc2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)cc1 2325709980 NLQHCTKRPOWANI-AWEZNQCLSA-N 401.557 5.439 0 50 HKAA CC[C@H](C(=O)Nc1ccc(-c2n[nH]c3c2CCC3)cc1)c1ccc(Br)cc1 2325862545 YHSAKNKBISZFTQ-SFHVURJKSA-N 424.342 5.460 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 809542 VUCBJMCPKPFVHE-UHFFFAOYSA-N 406.825 5.438 0 50 HKAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)nc1 1114292 VKNLLRLMAIWILQ-UHFFFAOYSA-N 422.218 5.171 0 50 HKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)c(C)c1 1864888 HOFYWIJTSMPEKO-UHFFFAOYSA-N 421.294 6.126 0 50 HKAA COc1cc(SC)ccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2879460 KFTCQAQXPHXSCR-UHFFFAOYSA-N 409.351 5.707 0 50 HKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4309603 MDVGIBAAVGUSMD-RBBKRZOGSA-N 413.279 6.375 0 50 HKAA CC(C)(C)C(=O)[C@H]1[C@](O)(C(C)(C)C)C=C(c2ccccc2)C[C@@]1(C)c1ccccc1 5008618 KJHHFKQOGHKESM-UIUQJESISA-N 404.594 6.440 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2ccccc2C)sc2c1CCCCCC2 5948054 OSYLDIQOBWTYJC-UHFFFAOYSA-N 402.585 5.701 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC([C@H](O)c3cccs3)CC2)c(C)o1 12750564 UVFBRSFMKUPWPG-QFIPXVFZSA-N 412.555 5.056 0 50 HKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1 20604408 HHYAKBCGUYQYGQ-UHFFFAOYSA-N 411.383 5.421 0 50 HKAA CCc1ccc([C@@H](CNC(=O)c2cc(-c3ccc(C)cc3)on2)N2CCCCC2)cc1 32622143 UIGGLQZFAUZKDH-XMMPIXPASA-N 417.553 5.169 0 50 HKAA O=C1[C@@H](c2ccccc2)[C@@H](c2cccs2)N[C@@H](c2cccs2)[C@H]1c1ccccc1 35941690 UCZYTGZNLXWZAW-NVPYSNMXSA-N 415.583 6.332 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257349518 OPSNLRNZVIABPI-UUQQXYDHSA-N 402.663 6.792 0 50 HKAA CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]32)C1 1857741702 HHENOUDBWKNPAB-VEPUTGGDSA-N 400.603 6.401 0 50 HKAA CCOc1cccc(-c2cc(C(=O)Nc3ccc(F)c(F)c3F)c3ccccc3n2)c1 647934 FAOMCDOARPRVHB-UHFFFAOYSA-N 422.406 5.970 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccc(Cl)cc2)cc1 958127 RYUCTKLBZDHTBG-UHFFFAOYSA-N 408.885 5.172 0 50 HKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1cccc(COc2ccc(Cl)cc2)c1 1009248 VYMNZWAHCFTZAS-UHFFFAOYSA-N 417.896 5.416 0 50 HKAA Cc1ccc(C)c(OCC(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1 1128912 XYWGMOGESJVGAP-UHFFFAOYSA-N 417.745 5.156 0 50 HKAA c1ccc(CSc2nnc3c(n2)O[C@H](c2ccsc2)Nc2ccccc2-3)cc1 1159714 JPCGMTQLSUNOCU-LJQANCHMSA-N 404.520 5.396 0 50 HKAA O=C(N[C@H]1CCCc2ccccc21)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1460351 RMASZIYHMOTGIH-QFIPXVFZSA-N 422.484 5.438 0 50 HKAA C[C@]12C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]1C2(c1ccccc1)c1ccccc1 2177529 MXYPUSAIYVJWLF-NFBKMPQASA-N 422.311 5.489 0 50 HKAA O=C(Nc1nc2ccc(OC(F)F)cc2s1)c1sc2ccccc2c1Cl 2786166 IBESWKGAQSFLHC-UHFFFAOYSA-N 410.854 6.018 0 50 HKAA Cc1ccc(OCCOc2ccccc2C)c(/C=C2/N=C(c3cccs3)OC2=O)c1 2823517 KBDRTNDLYODEGS-XDJHFCHBSA-N 419.502 5.167 0 50 HKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc2ccccc2oc1=O 2930454 SEWFACIAJAAFPZ-UHFFFAOYSA-N 414.442 5.028 0 50 HKAA CCCCCC1CCC(c2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1 6645749 OXWNCNIIIIJBPB-UHFFFAOYSA-N 408.973 7.911 0 50 HKAA CCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1 9425662 CEBRHLFOXFLYFQ-UHFFFAOYSA-N 417.745 5.562 0 50 HKAA CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)cs1 11955502 QQCLJJPLEGDOQK-QHCPKHFHSA-N 418.493 5.359 0 50 HKAA CC(C)c1ccc(CN2CCC(Oc3ccccc3C(=O)N3CCCC3)CC2)cc1 12475897 SSXWSCCKTXVORJ-UHFFFAOYSA-N 406.570 5.089 0 50 HKAA O=C(c1cc(C2CC2)on1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(F)ccc1F 12596648 SXYHMLOSOSFLQC-QHCPKHFHSA-N 419.431 5.099 0 50 HKAA Oc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1Cl 67743438 NSPYBCXSRYMQPP-UHFFFAOYSA-N 413.993 5.097 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccnc(Cl)c1 169822250 VYPKIZMQUATPKJ-UHFFFAOYSA-N 402.598 5.791 0 50 HKAA CCn1ccnc1[C@@H](CCc1ccccc1)OC(=O)CCc1ncc(C(C)(C)C)o1 225389743 YBMNYIAAQUWVTL-LJQANCHMSA-N 409.530 5.038 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)CC[C@@H](c4ccccc4)[C@H]3C2=O)c1C 245238581 UUOHHXXXBMIDST-IHBRBHLJSA-N 409.529 5.770 0 50 HKAA COc1ccc([C@@H](C(C)C)N2CC(O)=C(c3nc(-c4ccccc4)cs3)C2=N)cc1 252527716 DESTTWCPQLWDDR-JOCHJYFZSA-N 419.550 5.778 0 50 HKAA Cc1noc([C@@H]2CCCCN2Cc2cccc(OCc3c(F)cccc3Cl)c2)n1 825301311 WEKKRYLJQOHVSX-NRFANRHFSA-N 415.896 5.477 0 50 HKAA COc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)cc1OC 1088599 ZSYBGTBHBSIKJC-KRWDZBQOSA-N 412.489 5.410 0 50 HKAA COC(=O)c1ccccc1NC(=O)c1ccc(COc2cccc3ccccc23)o1 1142459 VGGJMIDZIBOTSP-UHFFFAOYSA-N 401.418 5.051 0 50 HKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1 2763307 BDEFZVFPLMPTFP-GFCCVEGCSA-N 424.715 5.298 0 50 HKAA CCOC(=O)c1c(NC(=O)COc2ccc(C)c(C)c2)sc2c1CCCCCC2 2789254 OWSYMRVBEBBYJZ-UHFFFAOYSA-N 415.555 5.218 0 50 HKAA Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3ccc(Br)cc3)c2)cc1 2868289 GERPQBJVDDUZIE-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA CN(c1ccccc1)[C@@H]1c2cccc3cccc(c23)[C@@H]1NS(=O)(=O)c1ccccc1 4140015 WTDXZDCHSDVMFP-LOSJGSFVSA-N 414.530 5.051 0 50 HKAA O=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 11910509 HPTIIEGHSSZORH-UHFFFAOYSA-N 403.444 5.689 0 50 HKAA Nc1nc(-c2ccc(Br)cc2)cc(-c2ccc(-c3ccccc3)cc2)n1 71978184 GUQGIWUWTWDUFU-UHFFFAOYSA-N 402.295 5.822 0 50 HKAA CN(C)[C@]1(c2ccc(Br)cc2)CC[C@](O)(CCc2ccccc2)CC1 169315362 PRSUTWWKYIVBEU-HZCBDIJESA-N 402.376 5.144 0 50 HKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1[C@H]3CC[C@@H](c4ccccc43)[C@H]12 254700528 DALTUKWWYJSZDX-IKHHRLAKSA-N 420.163 5.554 0 50 HKAA O=C(CCc1nc(-c2cccc(Oc3ccccc3)c2)no1)c1c(F)cccc1F 904590743 WXTGLDPQLXCZSO-UHFFFAOYSA-N 406.388 5.623 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3cccc(Cl)c3)cc12 637420 HORTVLAKZTXPBL-UHFFFAOYSA-N 404.853 5.062 0 50 HKAA O=C(Nc1cccc(Br)c1)c1sc2cccc(Cl)c2c1Cl 651793 KSIFMSFLINMBEC-UHFFFAOYSA-N 401.112 6.223 0 50 HKAA COc1ccc(NC(=O)c2c(NC(=O)C(C)(C)C)sc3c2CCCCC3)cc1 722388 SUPNRFZTNUEGKG-UHFFFAOYSA-N 400.544 5.263 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc3c(c2)N(C(C)=O)c2ccccc2CC3)cc1 968791 YZVFWUJQEAGZQK-UHFFFAOYSA-N 414.505 5.050 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(C)cc(C)c3o2)cc1 1166024 TZONQCVLRBBDPN-UHFFFAOYSA-N 406.869 6.026 0 50 HKAA CC(C)c1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccco4)c3)nc2c1 1179810 SGGKAHHVGOXDJB-UHFFFAOYSA-N 405.479 5.338 0 50 HKAA CCOc1cccc2c1N(C(=O)c1ccccc1)C(C)(C)c1ssc(=S)c1-2 1813980 OWHTYWLLUOCEME-UHFFFAOYSA-N 413.589 6.500 0 50 HKAA COc1cccc(C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)c1 2072387 ZDQCHLHXRYSRKS-UHFFFAOYSA-N 413.589 6.419 0 50 HKAA CC(=O)C1=NN(c2ccccc2)[C@@]2(S1)c1ccccc1C(C)=NN2c1ccccc1 4413486 VDVFKPCYPBKGAH-XMMPIXPASA-N 412.518 5.197 0 50 HKAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 4820629 UEYZPVLXXCQCNR-UHFFFAOYSA-N 417.292 6.100 0 50 HKAA CCOc1ccc(-c2csc3nc(C(=O)c4ccccc4)c(-c4ccccc4)n23)cc1 5297777 YSJUHCQFFGVIGA-UHFFFAOYSA-N 424.525 6.360 0 50 HKAA CSc1ccc(NC(=O)[C@@H]2CC23CCN(Cc2c(F)cccc2Cl)CC3)cc1 12202197 ZMVIKJNHHDBOSP-SFHVURJKSA-N 418.965 5.442 0 50 HKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CN[C@@H]2CCOC(C)(C)C2)cc1 12247628 KCCRZGWTJKVVSB-HXUWFJFHSA-N 422.594 5.680 0 50 HKAA CCOC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(C(C)(C)C)cc3)nc21 20604905 LYKMHNIWGCAQPM-UHFFFAOYSA-N 419.447 5.286 0 50 HKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]32C)O[C@]12CC[C@@H](C)CO2 253614842 GMBQZIIUCVWOCD-IESQFPPYSA-N 416.646 5.794 0 50 HKAA CC(C)(C)c1ccc(-c2noc(-c3cc4n(n3)C[C@@H](c3ccccc3)OC4)n2)cc1 263616755 KJWVAIJHNTZSHD-NRFANRHFSA-N 400.482 5.169 0 50 HKAA O=C1CC[C@H](c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1Cc1ccccc1 334163467 UAERHDABZWMCAV-JOCHJYFZSA-N 400.909 6.352 0 50 HKAA CC(=O)c1ccc(NC(=O)N2CCC[C@@]2(C)Cc2ccccc2C(F)(F)F)cc1 1875306144 VHEMEIYLQAVWPR-NRFANRHFSA-N 404.432 5.537 0 50 HKAA Cc1nc2ccc3nc(NC(=O)N4CC[C@@H](c5cccc(F)c5)C4)sc3c2s1 1875327911 PMDMHRHVJOOHKA-CYBMUJFWSA-N 412.515 5.375 0 50 HKAA CC(C)(CCc1ccccn1)C(=O)C(CCc1ccccn1)CCc1ccccn1 640478 JNTRDYXFEWPODU-UHFFFAOYSA-N 401.554 5.281 0 50 HKAA COc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12 649512 PQASAMHHPGZMCD-UHFFFAOYSA-N 413.502 5.037 0 50 HKAA CCN(CC)C(=O)c1ccc(-c2nnc(NCc3ccccc3)c3ccccc23)cc1 891807 BFESOVKNKZJJFZ-UHFFFAOYSA-N 410.521 5.391 0 50 HKAA COc1ccccc1-c1coc2cc(OC(=O)c3ccc(Cl)cc3)ccc2c1=O 934288 VRVDIOHMFTWRBZ-UHFFFAOYSA-N 406.821 5.341 0 50 HKAA biogenic C[C@H](Oc1cccc(NC(=O)c2ccc(Br)cc2)c1)C(=O)c1ccccc1 993034 XRGIFLVECWQKCN-HNNXBMFYSA-N 424.294 5.352 0 50 HKAA CCOC(=O)c1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1215318 KDUWDAYYHRHUMQ-UHFFFAOYSA-N 419.264 5.386 0 50 HKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccccc2F)s1 2350258 ZCCDKJSCNVJOIB-ZDUSSCGKSA-N 400.479 5.414 0 50 HKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C(C)=O)c1C 2843145 OWUVUJQVUYCUTO-UHFFFAOYSA-N 407.900 5.166 0 50 HKAA Cc1cccc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C)cs2)c1 2861837 NBLRSPRTZIDSPF-UHFFFAOYSA-N 406.536 5.879 0 50 HKAA CC(=O)Oc1ccc2ccccc2c1[C@H](NC(=O)Cc1ccccc1)c1ccccc1 2872996 GXOGKKIFMLZWLU-HHHXNRCGSA-N 409.485 5.213 0 50 HKAA CCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 4565464 HHENOUDBWKNPAB-OWMPDJEMSA-N 400.603 6.401 0 50 HKAA biogenic COc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)cc1 5073994 VUBGLHKLGDRGCX-QFIPXVFZSA-N 414.402 6.209 0 50 HKAA O=C(Nc1cccc(F)c1)[C@H]1CC12CCN(Cc1ccccc1-c1ccco1)CC2 11972230 KEHWYXCKFZWXCV-JOCHJYFZSA-N 404.485 5.327 0 50 HKAA Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Br)cc4)=NN32)cc1 12193052 XZXMARJWSOYIMJ-GMAHTHKFSA-N 419.322 6.000 0 50 HKAA Cc1c([C@H](C)NCc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)cnn1C 12587773 VDFOAHMHSQVYGI-HNNXBMFYSA-N 423.923 5.225 0 50 HKAA CC1(C)Cc2c(cnn2-c2ccc(F)cc2)[C@@H](NCc2nc3c(s2)CCCC3)C1 12711800 MKLNKFNSWBGKKB-IBGZPJMESA-N 410.562 5.150 0 50 HKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 16447866 WMPYDQJEXSSDOK-UHFFFAOYSA-N 420.852 5.356 0 50 HKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4cccc(OC)c4)nc32)cc1 20602864 CUNDNYLGNBNVPK-UHFFFAOYSA-N 421.447 5.920 0 50 HKAA FC(F)(F)c1cc(NC[C@@H]2CCCO[C@H]2c2ccccc2)nc(-c2cccnc2)n1 170629637 SEBXYLRCQUNBQB-JXFKEZNVSA-N 414.431 5.137 0 50 HKAA C[C@H]1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253534629 GMBQZIIUCVWOCD-TVNWUQNKSA-N 416.646 5.794 0 50 HKAA Cc1cc2ccccc2n2c(SCCC(=O)Nc3ccc(C(C)(C)C)cc3)nnc12 1130777 YJLUOHDQVZLZKM-UHFFFAOYSA-N 418.566 5.609 0 50 HKAA Cc1sc(NC(=O)c2ccccc2F)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1 2761233 XYQPCURRAGUUCT-UHFFFAOYSA-N 410.514 5.511 0 50 HKAA CCCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(CC)s1)c1ccccc1Cl 2838938 UTIWUKSDNCMVGO-UHFFFAOYSA-N 419.377 7.144 0 50 HKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2850678 CMAHAVMDNXPICA-SECBINFHSA-N 422.628 5.527 0 50 HKAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1 2850842 XAILSCAGWRKFOI-UHFFFAOYSA-N 410.370 5.275 0 50 HKAA COc1cc([C@@H]2C=C(Nc3cccc(C)c3)C(=O)N2c2cccc(C)c2)ccc1O 2940043 BKBYSIQXAOEGRH-QFIPXVFZSA-N 400.478 5.102 0 50 HKAA O=C(Nc1ccccc1)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3121420 MKKQXZVIUMLRRD-CYBMUJFWSA-N 410.153 5.950 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CN(C)[C@@H](C)c2nccs2)c(F)c1 11843013 NJUUFYXOZHOWSI-INIZCTEOSA-N 422.529 5.337 0 50 HKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2cccc(O)c2)CC1 14954270 MLTCYVZPZAVKAV-UHFFFAOYSA-N 420.940 5.563 0 50 HKAA C[C@H]1[C@@H]2[C@H](C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253498280 WQLVFSAGQJTQCK-BZCYKROJSA-N 414.630 5.714 0 50 HKAA CN1CC(C)(C)N(C(=O)[C@@H](CC(F)(F)F)c2cccc(Cl)c2)c2ccccc21 2325817674 KSPMADSMQSYRHQ-INIZCTEOSA-N 410.867 5.638 0 50 HKAA Cn1ncc(C(=O)N[C@@H]2CCc3ccc(-c4ccccc4)cc32)c1Cc1ccccc1 2325840716 MVCYZRPJQIGCMR-RUZDIDTESA-N 407.517 5.095 0 50 HKAA O=C(CSCc1ccc(Br)cc1)Nc1cccc(C(F)(F)F)c1 1111223 HSLVAZKRYDYEBD-UHFFFAOYSA-N 404.251 5.340 0 50 HKAA C[C@@H]1C[C@H](N(c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2N1 1205853 IBRITAIXYVAHTQ-ZHRRBRCNSA-N 412.942 5.481 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(-c2ccccc2)cc1 2979071 OPXMETLXDRSRMO-UHFFFAOYSA-N 422.509 6.588 0 50 HKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)COc4ccccc4C)c3)oc2cc1C 5034897 RVMKFUZUOCMMTF-UHFFFAOYSA-N 400.478 5.746 0 50 HKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NO[C@H](c2ccccc2)C1 9334091 WJMACHCZLWAEOZ-NRFANRHFSA-N 400.865 5.714 0 50 HKAA O=C(CCCc1ccccc1)Nc1ccnn1C1CCN(CC2CCCCC2)CC1 12440643 VZDDCOGNULLJAM-UHFFFAOYSA-N 408.590 5.062 0 50 HKAA COc1ccc(/C(=C(/Cl)c2ccccc2)c2ccc(OCCCN(C)C)cc2)cc1 95918090 YAHYAXVYYGDUMO-QPLCGJKRSA-N 421.968 6.181 0 50 HKAA Cc1cc(Br)c(Br)c(Br)c1Br 113264717 ZHMURHNGRUXDMO-UHFFFAOYSA-N 407.725 5.045 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 245327239 NQSBLXCOAWSWSF-UGKGYDQZSA-N 410.926 6.043 0 50 HKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CC[C@H]([C@]5(C)CCC(=O)O5)[C@@]4(C)CC[C@H]32)C1 253499553 ZSUHSKYVVTXINZ-NNAZKWRISA-N 414.586 5.593 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5cccs5)CC[C@]43C)[C@@H]1CCC2=O 257349851 RUXMZJKPKQJENT-AOMLDWFSSA-N 400.584 5.885 0 50 HKAA CC(C)N(CCc1c[nH]c2ccccc12)C(=O)[C@H]1CCCCN1Cc1ccccc1 952869514 IMYJNJSCNHKTPV-RUZDIDTESA-N 403.570 5.002 0 50 HKAA O=C(Nc1cc2c(cc1Cl)OCO2)N1CCCCC[C@@H]1c1ccc(Cl)cc1 1776004952 UCYZRQCYMRYTDM-QGZVFWFLSA-N 407.297 5.871 0 50 HKAA CC[C@H](C)C[C@H](NC(=O)[C@H](c1cccc(Br)c1)C1CCCCC1)C(=O)O 2325876571 ZSATVKZSHDQMPT-JVPBZIDWSA-N 424.379 5.119 0 50 HKAA Cc1c(C(=O)N2C[C@@H]3C[C@H](C2)[C@@H]2CCCC(=O)N2[C@H]3CCC(C)C)oc2ccccc12 2356156582 JEMWTIMKOKQTIU-WAGURGNTSA-N 422.569 5.019 0 50 HKAA Cc1nc(C)c(NC(=O)Nc2ccc(F)cc2)cc1NC(=O)Nc1ccc(F)cc1 645009 RTRNJIHEMJLLAA-UHFFFAOYSA-N 411.412 5.265 0 50 HKAA COc1ccc(-c2nc3[nH]nc(-c4ccccc4)c3c3cc(OC)c(OC)cc23)cc1 690003 FZOWLOMELZFSSW-UHFFFAOYSA-N 411.461 5.471 0 50 HKAA CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3cc(C)ccc3C)nc12 716210 WWWFWJYFGKURSX-UHFFFAOYSA-N 402.542 5.117 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cccc(Br)c1 1124225 UJRYZYBSTJTORK-UHFFFAOYSA-N 420.266 5.418 0 50 HKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 1216065 CYZVEFLCIZBNBD-UHFFFAOYSA-N 420.852 5.356 0 50 HKAA CCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 1453666 XQLUPEAIKWJZBW-UHFFFAOYSA-N 403.356 5.394 0 50 HKAA CCCOc1cccc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OC)c1 2752651 GLADVJUZAHKBEZ-UHFFFAOYSA-N 409.507 5.551 0 50 HKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccccc3C(F)(F)F)c2C)cc1 2767660 WXDOPRBKKUBMHG-UHFFFAOYSA-N 420.434 6.790 0 50 HKAA CCCCC(=O)Nc1cccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)c1 2827090 OEOUNVQSQMEUPV-NTCAYCPXSA-N 423.582 5.465 0 50 HKAA COc1ccc([C@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 2861620 FIYBRLMFEYJNAJ-MUUNZHRXSA-N 407.513 5.811 0 50 HKAA C[C@H]1CN(C(=O)c2cccc3ccccc23)[C@@H](C)CN1C(=O)c1cccc2ccccc12 4902754 SCFOJVZFZQEGGP-PMACEKPBSA-N 422.528 5.368 0 50 HKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2 5065058 OKXXPXKAIBGTHM-UHFFFAOYSA-N 416.521 6.048 0 50 HKAA O=C(CC[C@@H]1CCCN(Cc2ccccc2-c2ccco2)C1)Nc1ccccc1F 11873347 GNMOGLDYEZGGKG-IBGZPJMESA-N 406.501 5.717 0 50 HKAA CSc1ccccc1C(=O)N1CCC[C@@H](CCC(=O)Nc2ccc(F)cc2C)C1 12709053 ZDTZPEHRBYVXAL-KRWDZBQOSA-N 414.546 5.127 0 50 HKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CSc1ncn[nH]1 18283779 UDTXDTFKGXSVMM-UHFFFAOYSA-N 420.610 5.007 0 50 HKAA Cc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)c1 19840997 KLSNINIKGPBZPO-UHFFFAOYSA-N 415.606 5.407 0 50 HKAA CSc1nc(SCCc2ccccc2)c2c3c(sc2n1)COC(C)(C)C3 1068205 UERXSNOIMJVBKV-UHFFFAOYSA-N 402.610 5.599 0 50 HKAA Cc1cc(-c2ccc(NC(=O)c3ccco3)c(C)c2)ccc1NC(=O)c1ccco1 1216043 ZHORGKNQHZRRMV-UHFFFAOYSA-N 400.434 5.661 0 50 HKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccccc1Br 2886436 ZIQYAKOHULMQGN-UHFFFAOYSA-N 406.283 5.553 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)c4sc5ccccc5c4Cl)ccc3o2)cc1 2969485 XKTMRMOLGSWKJZ-UHFFFAOYSA-N 418.905 6.924 0 50 HKAA COc1ccc(-c2nc(CN(C)Cc3cccc4ccccc34)c(C)o2)c(OC)c1C 12456277 JULVIHZPJJCURL-UHFFFAOYSA-N 416.521 5.761 0 50 HKAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)c3cc(Cl)ccc3F)C2)c1 12590368 ZQOFOVCFYREUBB-MRXNPFEDSA-N 403.881 5.001 0 50 HKAA COC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@H]2C)sc(C)c1-c1ccccc1 17857587 LXGSZWUAOGTOOR-OKILXGFUSA-N 402.585 5.470 0 50 HKAA C[C@H](NC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1 22016865 OKMJHYZHBCBAEB-QFIPXVFZSA-N 422.597 6.204 0 50 HKAA biogenic CCCCc1nc(CN2CCCC23CCN(c2cc(C)nc4ccccc24)CC3)c[nH]1 72420129 PQMUTHPUOKDLHE-UHFFFAOYSA-N 417.601 5.244 0 50 HKAA Fc1ccc(C[n+]2cc(Br)cc(-c3nc4cc(Cl)ccc4o3)c2)cc1 226308423 RUMVWCSPMFTCRW-UHFFFAOYSA-N 418.673 5.386 0 50 HKAA CCn1c2ccccc2c2cc(CN3CCN4CCC[C@H]4[C@H]3C3CCCCC3)ccc21 243956723 CCPMAALZHMJSHK-WUFINQPMSA-N 415.625 6.043 0 50 HKAA CCC(=O)O[C@H]1CC[C@H]2[C@H]3CC=C4C[C@H](OC(=O)CC)CC[C@]4(C)[C@@H]3CC[C@]12C 253500199 ZDDFOEZPFDWEQS-DUBCTQPASA-N 402.575 5.593 0 50 HKAA biogenic Cc1nccn1Cc1ccccc1NC(=O)c1ccc(CSc2ccccn2)cc1 952991655 QKIDYXIBOYVQIF-UHFFFAOYSA-N 414.534 5.179 0 50 HKAA O=C(Nc1cccc(OCc2cscn2)c1)c1cc(Cl)nc(C(F)(F)F)c1 1875380659 VMIUZGYYAKKVKR-UHFFFAOYSA-N 413.808 5.042 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C(F)(F)F 2325863390 HXYJPTKOHSVKCD-TVFCKZIOSA-N 411.807 5.427 0 50 HKAA Cc1cc(Br)cc(C)c1OCC(=O)Nc1ccc(Cl)cc1Cl 957933 BUAIUOYLVLFLIQ-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA COc1ccc2c3c(c(=O)oc2c1OCc1cccc(C(F)(F)F)c1)CCCC3 1050252 DMQSDWMRVLQZHQ-UHFFFAOYSA-N 404.384 5.278 0 50 HKAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 1422032 NCPNFPHAGQDWKF-SFHVURJKSA-N 409.526 5.514 0 50 HKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)cc3)c3cccc(C)c3n2)cc1 2079359 IBTDKQPAXONVSA-UHFFFAOYSA-N 423.512 6.121 0 50 HKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1C[C@@H](C)C[C@H](C)C1 5980019 KDTDSICIBZPHGZ-GJZGRUSLSA-N 402.585 5.267 0 50 HKAA CC[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C(=O)OC)C1 5984698 FUGVJZMSIUIRCH-JKSUJKDBSA-N 415.555 5.072 0 50 HKAA Cc1ccc(C)c(NC(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)c1 14972996 MVUSMNMSAYEAOL-QGZVFWFLSA-N 404.432 5.449 0 50 HKAA c1ccc([Si](CCC2CCCCC2)(CCC2CCCCC2)c2ccccc2)cc1 169818752 FPIOUUNANMMLTC-UHFFFAOYSA-N 404.714 7.190 0 50 HKAA CC(C)n1cc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cn1 409415613 SUJQIETYAYXMMH-LJQANCHMSA-N 402.473 5.080 0 50 HKAA CCc1cc(C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C(C)(C)CC)C3)cs1 648093 LMSPZTUTFHZIIT-ZDUSSCGKSA-N 404.601 5.264 0 50 HKAA O=C(Nc1nc(-c2ccccc2Cl)cs1)C1c2ccccc2Oc2ccccc21 672898 NNNWICLPTGGPFJ-UHFFFAOYSA-N 418.905 6.340 0 50 HKAA CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc2c1CC[C@H](C)C2 997827 ZPCFDVHUTYYFTE-ZDUSSCGKSA-N 424.522 5.265 0 50 HKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 1153156 KDMQSMCNFQSOGA-UHFFFAOYSA-N 406.869 5.728 0 50 HKAA COc1ccccc1OCC(=O)n1c(SCc2ccc(F)cc2)nc2ccccc21 1154371 VWAPSCMSLDSBAS-UHFFFAOYSA-N 422.481 5.196 0 50 HKAA c1ccc(-c2ccc(Oc3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2)cc1 2493742 RZNLUQQRPUHSHD-UHFFFAOYSA-N 400.481 7.270 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1 2953629 HNCRNVHMCUCJTO-UHFFFAOYSA-N 406.869 6.189 0 50 HKAA Cc1cccc(OCC(=O)Nc2ccc3nc(SCc4ccccc4)sc3c2)c1 8673778 UYXJBGKLKXUZAJ-UHFFFAOYSA-N 420.559 5.915 0 50 HKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)cc1Cl 9906368 HJSDHGLLZMMNSS-UHFFFAOYSA-N 422.868 5.808 0 50 HKAA CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nc(Cc2ccccc2F)no1 12002079 SKVFADIMIBQITN-XMMPIXPASA-N 404.489 5.036 0 50 HKAA C[C@H](c1nccs1)N(C)C(=O)CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1 12387221 UDICHBRHDWDFHH-MRXNPFEDSA-N 418.522 5.012 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)cc1 12433046 YNAXDXFGYSAUPG-UHFFFAOYSA-N 406.526 5.230 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3)cc2CNCc2cc(C(C)C)no2)c(F)c1 19839591 KDHLHKPRDOQCOY-UHFFFAOYSA-N 420.488 5.088 0 50 HKAA COc1cccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)c1 20604116 FIIKKWYMHKKASA-UHFFFAOYSA-N 411.427 6.296 0 50 HKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)O[C@H](c1ccccc1)[C@@H](C)c1ccccc1 37246153 YPMQXOFDCXSPCT-JQFGKLOXSA-N 408.582 6.552 0 50 HKAA O=C(O)Cc1ccc(Sc2ccc(OCc3ccc4ccccc4n3)cc2)cc1 38209631 YLZDQNCCMUDLOT-UHFFFAOYSA-N 401.487 5.592 0 50 HKAA COC[C@@H](c1ccccn1)N(C)Cc1cc2cccc(C)c2nc1-c1cccs1 72420427 GYXRKDKDZBRQNC-NRFANRHFSA-N 403.551 5.486 0 50 HKAA C[C@@H](NC(=O)CCCc1cccs1)c1nc(-c2ccc(Br)cc2)c[nH]1 170606012 VEBYQVDFVBBVBO-CYBMUJFWSA-N 418.360 5.101 0 50 HKAA CCN(CC)c1ccc2c(c1)OC(=O)[C@H]1[C@@H]2[C@@H](/C=C/c2ccccc2)[C@H]1c1ccccc1 248263523 RKLFVJNLWODOCW-BOPOZLELSA-N 423.556 6.279 0 50 HKAA O=C(C[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCC1=O)c1ccc(Br)cc1 624357 JCMIWFDEJUADKS-RBUKOAKNSA-N 419.746 6.218 0 50 HKAA COc1c(C)cccc1C(=O)Nc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1 1070254 SRNGPJYKWJSGOO-UHFFFAOYSA-N 416.521 5.806 0 50 HKAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(Cl)c2)C1=O 1183545 PFTHLHNMSPLFDM-YVLHZVERSA-N 408.306 5.629 0 50 HKAA CCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2cccnc2)cc1 1253636 SVXVEHBBXVFGAX-UHFFFAOYSA-N 418.522 5.029 0 50 HKAA C[C@@H]1Cc2ccccc2N1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12 2782524 ATADHMGMAXCBML-CYBMUJFWSA-N 422.410 5.064 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c(Cl)c1 2980221 QQSMZCOBFUHZSK-UHFFFAOYSA-N 404.897 6.832 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1-c1nc2ccccc2s1 5063979 QPGOJXXAVTUKGV-UHFFFAOYSA-N 402.563 6.508 0 50 HKAA CC(C)C[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2 5284661 YGSHVJKLLRPDGR-UHFFFAOYSA-N 416.588 6.828 0 50 HKAA CCCC[C@@H](CC)COP(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC 6921184 ILLOBGFGKYTZRO-WXFUMESZSA-N 418.643 8.912 0 50 HKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c1 12196292 GIEKHCISIVMGER-XLIONFOSSA-N 401.318 6.297 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(OC)cc3)=NN12 13616535 BQKCJKCJYJBMRE-UYAOXDASSA-N 401.304 5.127 0 50 HKAA CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CCN(C[C@@H]2CC=CCC2)CC1 15063964 UPMVMZMPVGDOFH-GOSISDBHSA-N 409.492 5.250 0 50 HKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccccc1I 16115907 NCJXEGCBDYTIBL-UHFFFAOYSA-N 413.214 5.443 0 50 HKAA c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)[nH]c4ccccc45)ccc32)cc1 147313679 JNIGFUXIZVCEED-UHFFFAOYSA-N 408.504 8.085 0 50 HKAA O=C(C[C@H](c1ccsc1)n1cccc1)N1CCCC[C@H]1c1nc2ccccc2[nH]1 263588083 OXJVBTVQAXVVKB-LEWJYISDSA-N 404.539 5.159 0 50 HKAA CC(C)[C@@H]1C[C@@H](CNC(=O)c2ccccc2NCCc2ccc(Cl)cc2)CCO1 1875357627 OKKLBDMEZNEBCP-CVDCTZTESA-N 414.977 5.176 0 50 HKAA CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(Cl)cc3)o2)cc1 908740 ZZWGTIHGCFWZPQ-UHFFFAOYSA-N 417.918 5.156 0 50 HKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cncc(Br)c4)cc3)nc2c1 1183451 ANVGAJYFSIUVMW-UHFFFAOYSA-N 422.282 5.467 0 50 HKAA O=C(N[C@@H](Oc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc(Cl)c1 1480464 ZXQOFQGABIYFFW-AWEZNQCLSA-N 413.515 5.499 0 50 HKAA CC[C@@H]1CCc2c(sc(NC(=O)COc3cccc(C)c3)c2C(=O)OC(C)C)C1 2103531 ORRBVPMUWNTEBO-MRXNPFEDSA-N 415.555 5.154 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1cc(Cl)c(Cl)cc1Cl 2131948 UBRFWANVPIVIPK-ZETCQYMHSA-N 413.515 6.360 0 50 HKAA CSc1nc2sc3c(c2c2nnc(SCc4ccccc4Cl)n12)CCC3 2231284 MKOOMGKDPKCLPB-UHFFFAOYSA-N 419.000 5.495 0 50 HKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 2311377 QIDBKIJTUTZFOP-BTYIYWSLSA-N 411.332 6.586 0 50 HKAA CCc1ccc2c(c1)[C@H](OC(C)=O)C(C)(C)[C@H](c1cccc(Br)c1)N2 2845597 JLVCFKNRVBTBGM-PMACEKPBSA-N 402.332 5.809 0 50 HKAA COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Br)cc2)cc1 2873334 QTHGGYJLSTXOOD-JOCHJYFZSA-N 424.338 6.192 0 50 HKAA Cc1ccc(C2=NN(C(=S)NCc3ccccc3)[C@H](c3ccc(F)cc3)C2)cc1 5014130 CJPYHHDMKBYLEG-QHCPKHFHSA-N 403.526 5.360 0 50 HKAA CCOC(=O)c1c(NC(=S)N2CCCC[C@@H]2CC)sc2c1CCCCCC2 6603959 QQYOWVGAKBVBJI-HNNXBMFYSA-N 408.633 5.545 0 50 HKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c(Cl)c1 12195010 QHOGPGRCYZYVKW-YLJYHZDGSA-N 401.318 6.297 0 50 HKAA Clc1ccc(CN2CCN(c3ncnc4c3oc3ccccc34)CC2)c(Cl)c1 55124296 ZBMGGYWHXVVLEM-UHFFFAOYSA-N 413.308 5.005 0 50 HKAA CN(Cc1ccon1)Cc1cc2ccc(Cl)cc2nc1OCCc1ccccc1 64024092 ODOTXYPLACISAE-UHFFFAOYSA-N 407.901 5.130 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1 245377403 KUEAZOQOMWJIED-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@]4(O)C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C 257348965 KKCUYJKFHVZXJO-HYVRMEPWSA-N 414.674 6.526 0 50 HKAA CCCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)c2ccccn2)cc1 1857799087 NIDMZMQTMFZLJI-UHFFFAOYSA-N 410.517 6.261 0 50 HKAA O=C(c1ccc(CSc2ccc(Oc3ccccc3)cc2)cc1)N1CCOCC1 754705 FBEXXTTXBSSXMD-UHFFFAOYSA-N 405.519 5.244 0 50 HKAA O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N(Cc1ccccc1)c1ccccc1 869789 PPXWLCMUBREJMT-UHFFFAOYSA-N 413.443 5.014 0 50 HKAA O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1Sc1ccccn1)c1ccccc1 891895 QWZOKZPKGIRAOB-XZOQPEGZSA-N 418.543 5.101 0 50 HKAA CC1(C)Cc2ccccc2C(COc2nc(-c3cccs3)cc(C(F)(F)F)n2)=N1 1072320 VXYYUZLMMNHRMQ-UHFFFAOYSA-N 417.456 5.427 0 50 HKAA COc1cccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)c1 1203862 OUMKHECKVUZXAS-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA O=C(Nc1cccc2ccccc12)c1cc(I)ccc1Cl 1209108 JAKSUCUGQRFQTH-UHFFFAOYSA-N 407.638 5.350 0 50 HKAA Clc1c(Cl)c(Br)c(Br)c(Br)c1Cl 3123633 IHTCQYOMBIVIBF-UHFFFAOYSA-N 418.137 5.934 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc2c(c1)oc1ccccc12 4190994 VGTCLLUBJWIEHH-LBPRGKRZSA-N 400.261 6.299 0 50 HKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 4309607 QQBXUXSEJFZPRZ-PKOBYXMFSA-N 405.723 5.772 0 50 HKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 5673480 SIHCEYRKVAWZGQ-ISKFKSNPSA-N 404.897 5.981 0 50 HKAA CC(=O)c1ccccc1-c1ccc2c(c1)C[C@H](CNC(=O)c1sccc1Cl)O2 11911132 QTCUKZOUKSQVSM-MRXNPFEDSA-N 411.910 5.005 0 50 HKAA CC(=O)c1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)cs1 11955508 QQCLJJPLEGDOQK-HSZRJFAPSA-N 418.493 5.359 0 50 HKAA CC(=O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 12021582 YQUMQVBTEDTZGI-VWLOTQADSA-N 412.464 5.298 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)Cc1cc2cc(F)ccc2[nH]1 19224879 QPIRNAPIMXAKGA-UHFFFAOYSA-N 417.406 5.921 0 50 HKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccc(OC(F)F)cc2)n1 20323512 UWFSACDDWBFMOC-XMMPIXPASA-N 419.475 5.620 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3ccc4cccnc4c3)C2)n1 20916677 PWCLHAHIGXLBDG-JOCHJYFZSA-N 412.512 5.519 0 50 HKAA O=C(NC1CCCCC1)N1CCC(c2noc(-c3ccccc3F)c2Cl)CC1 958527410 XUPNCNFYJDJDOW-UHFFFAOYSA-N 405.901 5.356 0 50 HKAA COc1ccccc1NC(=O)CSc1ncnc2scc(-c3ccccc3)c12 907303 VYVXQGPJDJDYET-UHFFFAOYSA-N 407.520 5.098 0 50 HKAA COc1ccccc1NC(=O)c1c(NC(C)=O)sc2c1CC[C@H](C(C)(C)C)C2 921015 JWBWVNYXXMJECX-AWEZNQCLSA-N 400.544 5.118 0 50 HKAA CCOc1cc(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)ccc1O 1171781 ODRNHMQHPXJNEH-UHFFFAOYSA-N 416.477 5.532 0 50 HKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1 1174162 IKYQAUQQIMRGJG-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA Cc1ccc(CN2C(=O)C(C)(C)N(C(=O)c3ccc(F)cc3)c3ccccc32)c(C)c1 2294394 HXMLAHDQETVQBE-UHFFFAOYSA-N 416.496 5.415 0 50 HKAA CCCCN(CCCC)C[C@@H](O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2 5973431 DALUOHFKVYCDCW-JOCHJYFZSA-N 406.397 6.500 0 50 HKAA in-vitro C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 8214722 KWVISVAMQJWJSZ-VKROHFNGSA-N 413.646 5.287 0 50 HKAA biogenic,in-vitro COc1cc(-c2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)ccc1F 12195562 VSDFZYUANLNIRB-LJQANCHMSA-N 423.513 5.745 0 50 HKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccccc4F)n3)s2)cc1 12279263 OYDVNUYRXPLDME-UHFFFAOYSA-N 408.502 5.123 0 50 HKAA O=C(Nc1ccc(Oc2cccnc2)cc1)[C@@H]1CCCCN1Cc1cccc(F)c1 12318865 OYQPEFQPKQHVBB-QHCPKHFHSA-N 405.473 5.006 0 50 HKAA O=C(NCc1cccs1)c1cc(-c2ccncc2)nc2ccc(Br)cc12 37867386 QASFACJKAKMJME-UHFFFAOYSA-N 424.323 5.051 0 50 HKAA Fc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Br)cc4[C@H]3C2)cc1 100720492 GAVHQAQLYGBBOE-IRLDBZIGSA-N 423.285 5.831 0 50 HKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 253499590 KJDSVVPFPBNSOM-UBARLKAWSA-N 402.619 5.906 0 50 HKAA biogenic Cc1ccc(Cn2nc(C)c(NC(=O)C3c4ccccc4Oc4ccccc43)c2C)cc1 689026 FRYAXGJWPAATLJ-UHFFFAOYSA-N 423.516 5.733 0 50 HKAA O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1ccc(Br)o1 908853 OGMNSRTXLOAKOG-UHFFFAOYSA-N 416.256 5.073 0 50 HKAA Cc1cccc(C2=N/C(=C/c3cn(CCOc4ccccc4)c4ccccc34)C(=O)O2)c1 1118583 IQPBLBRZAVCLAX-JJIBRWJFSA-N 422.484 5.373 0 50 HKAA Cc1cccc(C(=O)N[C@H](Nc2ccc3ccccc3c2)C(Cl)(Cl)Cl)c1 2071818 NKJSAHJUYUUHEQ-IBGZPJMESA-N 407.728 5.686 0 50 HKAA COc1ccc(-n2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1 2261166 KOISFNTZWQBUPM-UHFFFAOYSA-N 408.910 5.340 0 50 HKAA CC(C)(C)c1ccc(-c2nn(CNc3ccc(Br)cc3)c(=S)o2)cc1 2290304 GUNHHXALHPBONA-UHFFFAOYSA-N 418.360 6.002 0 50 HKAA c1ccc(CSc2nnc(COc3cccc4cccnc34)n2-c2ccccc2)cc1 2843675 SJIKJSYQYXMYOQ-UHFFFAOYSA-N 424.529 5.687 0 50 HKAA Cn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1cc2ccccc2o1 2850877 VKHOVLCKOHJNOF-UHFFFAOYSA-N 414.490 5.112 0 50 HKAA CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)c4cccs4)cc3n2)c(C)c1 2886696 LTRLRNKFEDOJRZ-UHFFFAOYSA-N 419.554 5.197 0 50 HKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2994956 WSJKTGQDZPZULC-UHFFFAOYSA-N 414.880 5.783 0 50 HKAA CSc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1 3005294 FJKYQLMFVWNOHE-SANMLTNESA-N 421.521 6.850 0 50 HKAA CCCCCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)OCC)cc2)cc1OC 4037644 YBVJVSALSNYMNL-OQLLNIDSSA-N 411.498 5.093 0 50 HKAA COc1cc2c(cc1NC(=S)Nc1ccc(OC)c(OC)c1)oc1ccccc12 4998991 MXNGHXDIBODPRL-UHFFFAOYSA-N 408.479 5.421 0 50 HKAA Cc1ccc(Cn2cc(CCC(=O)NC[C@@H](C)c3ccccc3)c3ccccc32)cc1 6858121 PUNYSOSRLRQRDP-JOCHJYFZSA-N 410.561 5.851 0 50 HKAA Cc1ccc(CN2CCC(CN(C)Cc3ccc([C@@H]4CCCCO4)s3)CC2)o1 12707054 AWMWBDQHGOCWFA-QFIPXVFZSA-N 402.604 5.235 0 50 HKAA Fc1ccc(-n2cc(CNCCc3cscn3)c(-c3ccccc3Cl)n2)cc1 14950167 IZNYUIVOOBXWIJ-UHFFFAOYSA-N 412.921 5.121 0 50 HKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCCC[C@H]1c1cccnc1 15076716 SDLUWWWHRVKOBD-FQEVSTJZSA-N 401.432 5.791 0 50 HKAA Cc1cc(C(=O)CCC(=O)N2CCCC[C@@H]2c2nc(-c3ccccc3)c[nH]2)c(C)s1 225554889 BVNQKAMDMJOCHY-OAQYLSRUSA-N 421.566 5.472 0 50 HKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)[C@H]2O)cc1 247984322 YMJKZILDEATXRU-GOXDUAPNSA-N 404.550 5.614 0 50 HKAA Cc1ccc(-c2nc3nc(-c4ccccc4)nc(NCc4ccc(F)cc4)c3o2)cc1 825183619 BVSMQVTWMMBTCY-UHFFFAOYSA-N 410.452 6.011 0 50 HKAA FC(F)(F)Oc1ccc(CCNc2ncnc3sc(-c4ccccc4)cc23)cc1 2325853936 IQRRABDWXCTKPT-UHFFFAOYSA-N 415.440 5.912 0 50 HKAA C[C@H](CCc1ccc(O)cc1)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 2325878410 OJGSTMUKFLVTFN-MRXNPFEDSA-N 416.443 5.709 0 50 HKAA Cc1ccc(C)c(NC(=O)c2sc3nc(C(F)(F)F)c4c(c3c2N)CCCC4)c1 689197 FDVBWGCSZITBSL-UHFFFAOYSA-N 419.472 5.645 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 989700 CIKHOSWJDSLSAT-UHFFFAOYSA-N 407.267 5.439 0 50 HKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccccc1Cl 1078901 DTBOKKTZGKNASD-UHFFFAOYSA-N 419.937 6.128 0 50 HKAA CSc1ccc(Cl)c(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1 1141068 YHKXYOJZILVZPQ-UHFFFAOYSA-N 410.926 5.875 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)nc2c1 1169899 BZANPBXMURBNJP-UHFFFAOYSA-N 415.518 5.547 0 50 HKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 1210138 MJKDMXCWNFVCGX-UHFFFAOYSA-N 409.283 5.262 0 50 HKAA CCOc1ccc2nc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)sc2c1 2757236 FQNCXOMONMZSMB-OAQYLSRUSA-N 420.559 6.167 0 50 HKAA O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2868122 FDXTWRHJYOQEHT-UHFFFAOYSA-N 420.925 5.538 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 2884519 XHKPEWLHAQZJQG-UHFFFAOYSA-N 420.896 6.253 0 50 HKAA CSc1nnc2c(n1)O[C@@H](c1cccc(Oc3ccccc3)c1)Nc1ccccc1-2 3003060 VMBICYMEXKWCLJ-NRFANRHFSA-N 414.490 5.556 0 50 HKAA CCN(CC)c1ccc2c(c1)Oc1ccc3ccccc3c1[C@@]21OC(=O)c2ccccc21 4794582 HMNGPLGXLQFPFN-NDEPHWFRSA-N 421.496 6.254 0 50 HKAA in-vitro Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911199 DYRJBNAMWAPRAD-SFHVURJKSA-N 407.554 6.023 0 50 HKAA CCC[C@H](NC(=O)[C@@H](C)n1nc(C(F)(F)F)cc1C)C12CC3CC(CC(C3)C1)C2 7262899 SDGKYZQPJQEYJZ-OKGBLQAJSA-N 411.512 5.273 0 50 HKAA CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C(=O)CCCc1ccccc1 12707043 MDWSGJUUWVGOEJ-UHFFFAOYSA-N 413.005 5.076 0 50 HKAA Fc1ccc(-n2c(S)nnc2CSCc2ccc(Cl)c(Cl)c2)c(F)c1 17091348 KOXYANPKQLXBNF-UHFFFAOYSA-N 418.321 5.574 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CO2 70454508 WQLVFSAGQJTQCK-QKEPQHRCSA-N 414.630 5.714 0 50 HKAA C/C=C(\CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 95618008 OSELKOCHBMDKEJ-KIWPCOMDSA-N 412.702 7.945 0 50 HKAA endogenous,in-man COc1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1 118916301 MDGYGSZQYJUTBN-QLXCEFLJSA-N 408.582 5.373 0 50 HKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccccc4-c4ccccc4)cc3)C(=O)[C@@H]12 136082195 KZMHYXGGGZOKJC-MQVPCNEGSA-N 409.485 5.848 0 50 HKAA CCOc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(C)=O)c(Cl)nc12 170612517 FDFBOFPPFPNVOR-HXUWFJFHSA-N 407.901 5.293 0 50 HKAA CCCC[Sn](CCCC)(CCCC)OC(=O)c1cccnc1 196003210 RXWDMDWQNOJWJY-UHFFFAOYSA-M 412.162 5.584 0 50 HKAA O=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 220989661 ARCOTNOWDCVWJS-UHFFFAOYSA-N 414.508 6.203 0 50 HKAA C[C@@H]1CCC2=NN(c3nc(-c4ccc(Cl)cc4)cs3)[C@@](O)(C(F)(F)F)[C@H]2C1 248339551 TUYBBCIRRSHTAP-PGQWDYDZSA-N 415.868 5.327 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5CCCC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 1772491574 HONOKMUVEQPOAM-LUWBJXLVSA-N 412.614 6.256 0 50 HKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1 1775977346 TWVQUUGIRSCPAK-VQTJNVASSA-N 417.411 5.684 0 50 HKAA Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)oc2C)cc1Br 2325864223 JKOLWQREFXRKCV-UHFFFAOYSA-N 413.315 5.002 0 50 HKAA COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc(C)c1-c1cccc(Cl)c1 652009 LSZVBCZIJGUNLP-UHFFFAOYSA-N 421.852 5.694 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 830095 MONRQCCRKCOVAO-UHFFFAOYSA-N 409.445 5.612 0 50 HKAA O=C(CSc1nc2ccccc2s1)N1c2ccccc2CCc2ccccc21 849821 UULABCZKWRAADZ-UHFFFAOYSA-N 402.544 5.852 0 50 HKAA Cc1cc(OCC(=O)Nc2cccc(C(F)(F)F)c2)cc(C)c1Br 1159849 LOSMJHPJZJYHOV-UHFFFAOYSA-N 402.210 5.102 0 50 HKAA COc1ccc(C(=O)COc2cc(C)cc3oc(=O)cc(-c4ccccc4)c23)cc1 1183865 VLGYXGPNZBWEMW-UHFFFAOYSA-N 400.430 5.039 0 50 HKAA biogenic Cc1ccc(-n2c(SCC(=O)c3ccc(Cl)cc3)nnc2-c2ccccc2)cc1 2454299 OYJYMTMRAQCCOS-UHFFFAOYSA-N 419.937 5.871 0 50 HKAA COC(=O)c1c(NC(=S)NCc2cccs2)sc(C)c1-c1ccccc1 2854501 WFYKTWXANFBDFZ-UHFFFAOYSA-N 402.566 5.058 0 50 HKAA COc1cccc2cc(-c3nc(-c4ccc(Cl)cc4Cl)cs3)c(=O)oc12 2964130 DORQHUNVLLCNFQ-UHFFFAOYSA-N 404.274 5.899 0 50 HKAA CC(C)Oc1cccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1 2983530 WSASWTAQEHFQGI-UHFFFAOYSA-N 417.745 5.561 0 50 HKAA Cc1cccc(Oc2coc3cc(OCC(=O)OCc4ccccc4)ccc3c2=O)c1 4029157 FFCQWYMGRYINBO-UHFFFAOYSA-N 416.429 5.016 0 50 HKAA biogenic O=C(Cc1ccc(Br)cc1)Nc1cccc(-c2nc3ccccc3o2)c1 4827787 IWCLWHRMBJAFPR-UHFFFAOYSA-N 407.267 5.439 0 50 HKAA Cc1ccccc1C[C@@]1(CO)CCCN(C(=O)c2ccccc2-c2ccccc2C)C1 12200847 KMMXAMPKWKSDEQ-NDEPHWFRSA-N 413.561 5.428 0 50 HKAA CSc1ccccc1C(=O)N[C@H]1CC(C)(C)Cc2c1cnn2-c1cccc(F)c1 12298712 OUROMCPKPPHOQL-IBGZPJMESA-N 409.530 5.177 0 50 HKAA Cc1ccc(C2=NN3[C@H](C(=O)c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@@H]3C2)cc1 13616487 WITLLMGNQHOCTO-URXFXBBRSA-N 420.871 5.540 0 50 HKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 13778268 CMYKWSFOAGVCNX-RSXGOPAZSA-N 410.904 6.736 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)sc2c1 20407784 GPZLHHVPZZMWEF-VMPITWQZSA-N 410.970 5.334 0 50 HKAA COc1cc2cc(CN(C)Cc3ccon3)c(-c3cccc(Cl)c3)nc2cc1OC 72435327 FFKOEBPQVZIGEP-UHFFFAOYSA-N 423.900 5.192 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccnc(F)c1F 169905283 UZBXWEMZNTZREM-UHFFFAOYSA-N 404.133 5.416 0 50 HKAA O=C(Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1)c1ccccc1Cl 263639718 GBELPRWNAPYPBA-UHFFFAOYSA-N 418.227 5.783 0 50 HKAA Cc1ccc(-c2cc(C(=O)N[C@H](c3nc(-c4ccccc4)no3)C(C)(C)C)no2)cc1 334162518 PBOPTYQMNITEKC-HXUWFJFHSA-N 416.481 5.217 0 50 HKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2cccc(Cl)c2)o1 989804 KTUIFORCEMLLCN-UHFFFAOYSA-N 415.836 6.056 0 50 HKAA Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(Cl)cc3F)c2c1 1073375 NTUUHWWQZPJCCC-UHFFFAOYSA-N 405.860 5.958 0 50 HKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccc5ccccc5c4)cc3)nc2c1 1169741 LTAUOZFCYVYPQL-UHFFFAOYSA-N 422.484 6.282 0 50 HKAA Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(C(C)(C)C)cc1 1216010 OQQVLEGVFJZQEE-UHFFFAOYSA-N 415.493 5.513 0 50 HKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4Br)cc3n2)cc1 1217631 KWMOVVIGLWLUPM-UHFFFAOYSA-N 421.298 5.052 0 50 HKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=S)NC(=O)c1ccc(F)cc1 1413900 YOSBKGMXKFRCRC-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CSc1ccccc1 2107726 SSGXPEDPZJFCGD-UHFFFAOYSA-N 417.939 5.586 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 2883467 VPNZKUHHOLZPDB-UHFFFAOYSA-N 420.512 5.638 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2977556 BXRZQFCMCKCCTA-QMMMGPOBSA-N 412.622 6.072 0 50 HKAA CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C)(c4ccccc43)[C@@H]2C1=O 2990508 MIRYABUMGZGVDA-IOXNAGQWSA-N 423.512 5.046 0 50 HKAA biogenic O=C(O)c1ccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)cc1 2998267 JKBPUICICIQRQG-UHFFFAOYSA-N 421.909 5.578 0 50 HKAA Cc1c(C(=O)OCCOC(C)C)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910916 WTTYWLLWMSZDOB-GOSISDBHSA-N 411.542 5.115 0 50 HKAA O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C[C@@H]1CC=CCC1)CC2 15001315 PVNDHIRRUCEZMJ-ISKFKSNPSA-N 406.614 5.073 0 50 HKAA NC(=O)c1ccc(-c2nnc(Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1 17179814 LNVAWVUSLGTRMV-UHFFFAOYSA-N 409.276 5.446 0 50 HKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(F)c(F)c2)C3)c1 55109127 UZRVZTKPRUDPEP-UHFFFAOYSA-N 411.448 5.044 0 50 HKAA CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(c3nc(-c4cc(C)ccc4C)c(C)s3)C(=O)[C@H]21 229929610 WITBSXWGOHCWRG-XNFNUYLZSA-N 406.551 5.217 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 257355874 DDJMOMHMVFXEQF-KYMJHCNPSA-N 400.691 7.923 0 50 HKAA COC(=O)[C@H]1CC[C@@H](c2ccccc2)N1C(=O)c1ccc(Oc2ccc(F)cc2)cc1 1875342956 AVTXWCOQYXKLOM-XZOQPEGZSA-N 419.452 5.137 0 50 HKAA CCOc1cc2c(cc1CNC(=O)c1ccc(Oc3cccc(F)c3)cc1)O[C@H](C)C2 1875360937 NSPMUQLJIJOJSR-MRXNPFEDSA-N 421.468 5.270 0 50 HKAA Cc1cccc(C(=O)Nc2nnc(-c3ccc(Oc4ccc(C)c(C)c4)cc3)s2)c1 2050025041 PJMAGIRJPHDPFS-UHFFFAOYSA-N 415.518 6.175 0 50 HKAA CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2cc1OC(=O)C(C)(C)C 636546 PDIWNXVNDHCPKA-UHFFFAOYSA-N 418.493 5.169 0 50 HKAA biogenic COc1cc(Cl)c(C)cc1NC(=O)COc1ccc(Cl)cc1Br 1108659 DUCNHEXFQHWUQT-UHFFFAOYSA-N 419.102 5.090 0 50 HKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1cccc(Br)c1 1119373 QBXUSZMFLBPEIR-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA Cc1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)cc1NC(=O)c1ccccc1 1206609 NNBKNIXQEHYSHN-UHFFFAOYSA-N 422.912 5.535 0 50 HKAA O=C(Nc1ccc2ccccc2c1)c1ccc(C(=O)Nc2ccc3ccccc3c2)cc1 1233427 FCHUGWKYFXFFAV-UHFFFAOYSA-N 416.480 6.498 0 50 HKAA CCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3)n2)cc1 1773663 RGMCLWFTYYZXLF-UHFFFAOYSA-N 416.930 5.660 0 50 HKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1C 2811471 SKKMHYCSWQMPQF-UHFFFAOYSA-N 424.525 6.686 0 50 HKAA CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 2851967 MUGUEYBMDUDSNW-UHFFFAOYSA-N 403.551 5.327 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccc(-c2ccccc2)cc1 2856592 IJLNXRIHRQZGRZ-UHFFFAOYSA-N 401.535 5.081 0 50 HKAA CCOc1ccccc1Oc1coc2cc(OCCc3ccccc3)ccc2c1=O 2871779 LUEIELGZSSLCPM-UHFFFAOYSA-N 402.446 5.606 0 50 HKAA COc1cc2c(cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1)oc1ccccc12 3349196 MAWABLBXOSYEDJ-UHFFFAOYSA-N 421.396 5.414 0 50 HKAA O=C(CSc1nc2cc3ccccc3cc2[nH]1)Nc1ccc(Br)cc1 5051041 GIYOBKXVZFQCCK-UHFFFAOYSA-N 412.312 5.209 0 50 HKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCC[C@@H]1c1nccs1 12090668 VLNDUOWLHIJJTC-JOCHJYFZSA-N 401.535 6.111 0 50 HKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCCC[C@@H]1c1nccn1C 12316305 RRQUVHHXQSWBMP-GOSISDBHSA-N 404.436 5.130 0 50 HKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2c[nH]nc2-c2ccc(F)cc2)C1 12317742 ZNCLVLYUQDETTJ-QGZVFWFLSA-N 409.530 5.033 0 50 HKAA CCOc1ccc(-c2nc(CN3CCC([C@H](O)c4cccs4)CC3)c(C)o2)cc1 14963428 OQIDMORKFLXVPP-QFIPXVFZSA-N 412.555 5.056 0 50 HKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257349997 TZMNZSROTXXMLX-SESYGQLOSA-N 400.691 7.635 0 50 HKAA O=C(O)c1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)c1 1074120 QVGAABABNHIXCZ-UHFFFAOYSA-N 402.837 5.506 0 50 HKAA O=C(Nc1ccccc1C(=O)NCCc1ccccc1)c1ccc(Cl)cc1Cl 1159645 ZSNXXMXZOQGJAH-UHFFFAOYSA-N 413.304 5.218 0 50 HKAA CC(=O)Nc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(C)c(Cl)c2)C3=O)cc1 1517399 VPJSXZPSILRFJT-UHFFFAOYSA-N 420.852 5.200 0 50 HKAA Cc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1Br 1852489 JNUKJHQWRKEOPZ-UHFFFAOYSA-N 409.279 5.464 0 50 HKAA CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 2350440 CLNOXIASXQZTBU-UHFFFAOYSA-N 408.611 6.286 0 50 HKAA biogenic CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(F)cc4)cc3)nc2c1 2982609 JFTGVNOJDOWLQD-UHFFFAOYSA-N 419.481 5.323 0 50 HKAA CC(C)(C)c1ccc(Oc2ccc3nnc(-c4ccc(Br)cc4)n3n2)cc1 2983253 VJSLLIBARRDZRY-UHFFFAOYSA-N 423.314 5.644 0 50 HKAA CCN1C(c2ccccc2)=NN=C(c2ccc(Br)cc2)c2cc(C)ccc21 3651186 BPHQODVTWOSKCC-UHFFFAOYSA-N 418.338 5.797 0 50 HKAA Cc1sc(NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C(N)=O)c1-c1ccccc1 4614708 MMEVCGXZCWIPAO-UHFFFAOYSA-N 408.567 5.367 0 50 HKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 4854041 ZOEQWOBNKIDAQR-IFMALSPDSA-N 401.337 6.443 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(Cc2ccncc2)cc1 5063981 VABVRZNUEOINCN-UHFFFAOYSA-N 419.594 5.092 0 50 HKAA O=C(Nc1cccnc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1 6189109 UMCMIMKYFLBDNK-UHFFFAOYSA-N 414.515 5.734 0 50 HKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(-c4ccc5c(c4)OCO5)noc3n2)s1 20605268 BLQQTFPQYXYYFS-UHFFFAOYSA-N 418.396 5.928 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257350190 VMUIFEIFBPLOQQ-CYNULKSTSA-N 404.679 6.439 0 50 HKAA O=C(CSc1ccc2ccccc2n1)Nc1ccc(Oc2ccc(Cl)cc2)cc1 334160468 FGMPSQUJWNRFHL-UHFFFAOYSA-N 420.921 6.411 0 50 HKAA CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc23)C1 651704 FPSRFFAOACTUND-UHFFFAOYSA-N 403.887 5.042 0 50 HKAA CC(C)OC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)[C@H]1CCCO1 668747 IUVKQYFSGMKRFX-GOSISDBHSA-N 401.528 5.221 0 50 HKAA COc1ccccc1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1 669828 BHYMBMUPRFEKDC-UHFFFAOYSA-N 419.531 5.099 0 50 HKAA COc1ccccc1C(=O)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)coc2c1 948963 YMNHUUKICUUOHG-UHFFFAOYSA-N 416.429 5.430 0 50 HKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)o1 1004359 CLCZYCLQBFFZCQ-UHFFFAOYSA-N 420.852 6.006 0 50 HKAA S=c1nc(-c2ccc(Br)cc2)n(C[C@H]2CCCO2)c2c1CCCC2 1077152 HPKIKPRIGGYGGF-OAHLLOKOSA-N 405.361 5.100 0 50 HKAA O=C1c2cccc3c(Br)ccc(c23)C(=O)N1c1cc(Cl)ccc1Cl 1160933 IXSDHOHAMZJMIF-UHFFFAOYSA-N 421.077 5.710 0 50 HKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1C 1179279 UCTJDYYWASJUBU-UHFFFAOYSA-N 410.543 5.675 0 50 HKAA COc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)cc3Cl)s2)cc1 1214219 FVBRYFDBXHPJQV-UHFFFAOYSA-N 409.298 5.088 0 50 HKAA Cc1cccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3)cc2)c1 1430071 JDWLAJKFQDZLDV-UHFFFAOYSA-N 421.422 6.119 0 50 HKAA c1cc(COc2cccc3ccccc23)cc(-c2nc3c4ccccc4ncn3n2)c1 2805415 CNGDBKYCLVTTFE-UHFFFAOYSA-N 402.457 5.677 0 50 HKAA COc1ccccc1/C=C/C1=NN(c2cccc(F)c2)[C@H](c2ccccc2OC)C1 4012040 GZEMMVNXFWHJMR-NSFRLNINSA-N 402.469 5.864 0 50 HKAA Cc1ccc(CN2CCC(C(=O)Nc3ccc(Oc4ccccc4F)cc3)CC2)o1 14960886 JXUGOYMAFPHIOQ-UHFFFAOYSA-N 408.473 5.370 0 50 HKAA CC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C)C1 101125870 KREGYMYHIDTTHK-OFRNAZOASA-N 424.669 7.262 0 50 HKAA CCOc1ccccc1NC(=O)c1ccc(C)c(NC(=O)[C@H](C)c2ccccc2)c1 214076487 ZNKILLNBFIJBLQ-GOSISDBHSA-N 402.494 5.388 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 257348755 INLFWQCRAJUDCR-DPBGLDFPSA-N 400.647 6.823 0 50 HKAA O=C(C[C@H](c1ccsc1)n1cccc1)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 263588084 OXJVBTVQAXVVKB-NHCUHLMSSA-N 404.539 5.159 0 50 HKAA O=C(O)Cc1c(-c2ccccc2)oc2cc(O)c3c(=O)c(-c4ccccc4)coc3c12 1848443386 NFDBXEJYAVJGDZ-UHFFFAOYSA-N 412.397 5.206 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)c1cc2cc(Br)ccc2oc1=O 640230 RNVWRDUQXNCMBP-UHFFFAOYSA-N 413.054 5.115 0 50 HKAA COc1cc(COC(=O)Nc2c(C(C)C)cccc2C(C)C)cc(OC)c1OC 641365 FHMHMHHDDWLIEG-UHFFFAOYSA-N 401.503 5.708 0 50 HKAA O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 674279 KOJUGKFYQKEOCU-UHFFFAOYSA-N 406.096 5.658 0 50 HKAA CC(C)COC(=O)[C@H](C)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 950734 AIBQYNGRTFEVDQ-AWEZNQCLSA-N 416.857 5.205 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 1069246 YARXNGQWARYWSJ-UHFFFAOYSA-N 413.473 5.601 0 50 HKAA O=C(CSC1c2ccccc2Sc2ccccc21)Nc1ccc(C(=O)O)cc1 1077310 AUOWHFKENORQMN-UHFFFAOYSA-N 407.516 5.311 0 50 HKAA CCOc1cc(CO)c(Br)cc1OCc1ccc(Cl)c(Cl)c1 1145967 WLLQEWZFMALMIM-UHFFFAOYSA-N 406.103 5.226 0 50 HKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)c1 1208170 XUFWQEGOQYDVGM-UHFFFAOYSA-N 416.477 5.650 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3ccc(Cl)cc3Cl)c3ccccc3n2)c1 2082003 HUUNAAXUCDOXEF-UHFFFAOYSA-N 423.299 6.470 0 50 HKAA CCOc1ccc(-c2csc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)n2)cc1 2837241 JPJLRMFGXYWVNA-UHFFFAOYSA-N 418.301 6.289 0 50 HKAA Clc1ccc([C@@H]2C[C@@H](c3cccc(Br)c3)n3ncnc3N2)c(Cl)c1 2843025 BCWZFCJJGKXIJW-HOTGVXAUSA-N 424.129 5.494 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1Cl 2978807 OUBBXIHIRAHADE-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA CCCc1nc(N2CCc3ccccc32)c2sc(=S)n(-c3ccccc3)c2n1 3629017 JMFHFDAHSVTMPZ-UHFFFAOYSA-N 404.564 5.858 0 50 HKAA COc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc2c1Br 4820778 RHDYQWIEFDHMQQ-UHFFFAOYSA-N 414.343 5.310 0 50 HKAA COC[C@@H](C)Oc1ccc(CN(C(=O)c2cccc3ccccc23)C2CCCC2)cc1 14968192 HVCLSHZLINWMLG-HXUWFJFHSA-N 417.549 5.839 0 50 HKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(-c4ccc(OC(F)F)cc4)nc32)cc1 20615657 RLJAYKHQFZUJTO-UHFFFAOYSA-N 423.316 5.847 0 50 HKAA COc1ccc(C2=Nc3c(c(-c4ccccc4)nn3-c3ccc(Cl)cc3)CC2)cc1 43573949 IXHVGSMRBSAKGQ-UHFFFAOYSA-N 413.908 6.268 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cnc(OCC)s1 169811540 HKTFMFBUSSUPGJ-UHFFFAOYSA-N 418.235 5.598 0 50 HKAA Cc1ccc([C@]23C[C@H](C)Sc4ccccc4N2C(=O)[C@H]3Oc2ccccc2)cc1 248058118 CLEPDLDNNVKAJL-UODBTFMRSA-N 401.531 5.569 0 50 HKAA CN(Cc1ccccc1)c1ccccc1NC(=O)c1csc(C2CCCCC2)c1 2325840539 FCRWBXIKNFZNQI-UHFFFAOYSA-N 404.579 6.685 0 50 HKAA COc1ccc(Cl)cc1CN1CCC(CNC(=O)Nc2cccc(Cl)c2)CC1 1070703 GMDNRMMSOLFPNJ-UHFFFAOYSA-N 422.356 5.036 0 50 HKAA Brc1ccc(CSc2nnc(Cc3c[nH]c4ccccc34)o2)cc1 1136927 MDTPPUDXKRNVFO-UHFFFAOYSA-N 400.301 5.197 0 50 HKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Br)cc1F 1145201 XWUAROBKMINFIT-QMMMGPOBSA-N 407.066 5.301 0 50 HKAA COc1ccc(CC(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1OC 1176780 SJOHRCMENKINJT-XMSQKQJNSA-N 416.521 5.225 0 50 HKAA O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21 1808039 ZLTSLBWRHUNGOQ-NRFANRHFSA-N 414.936 6.147 0 50 HKAA Cc1ccc(-[n+]2c(-c3ccc(Br)cc3)cn3c2CCc2ccccc2-3)cc1 3103770 XZBVPFUULDNEMJ-UHFFFAOYSA-N 416.342 5.591 0 50 HKAA Cc1ccc([C@](O)(c2ccccc2)c2nc3ccccc3n2Cc2ccccc2)cc1 4608380 MYRUZEFPPUAPRK-MUUNZHRXSA-N 404.513 5.677 0 50 HKAA COc1ccc(-c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1 4894445 DVHIRLBTBZWOBB-UHFFFAOYSA-N 412.533 5.609 0 50 HKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)NC2CCCC2)CC[C@@H](C)C3)c(C)o1 6527760 XZEIALPRXDXRFE-GFCCVEGCSA-N 400.544 5.007 0 50 HKAA CN(Cc1nccs1)Cc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl 12456692 NKWAGJYNWAQNQW-UHFFFAOYSA-N 412.921 5.420 0 50 HKAA COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1 19361055 FLNYLINBEZROPL-NSOVKSMOSA-N 412.577 5.080 0 50 HKAA in-vivo S=C(Nc1cccc(Cl)c1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 19798836 VGKCSHCDPHGPFP-UHFFFAOYSA-N 421.997 5.444 0 50 HKAA CCc1ccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)N2NC=NC2=N3)cc1 25783644 WHHGDRWNLWDZGL-IZZNHLLZSA-N 420.516 5.362 0 50 HKAA COc1ccc([C@@H]2OC[C@@]3(COC(=O)Nc4ccccc4)[C@@H](C)C=C(C)[C@H]2[C@H]3C)cc1 101076463 OGCHLIHOPGTPPY-IWHPYECRSA-N 421.537 5.850 0 50 HKAA biogenic COc1ccccc1C(C)(C)NC(=O)c1sc2nc(C(F)(F)F)ccc2c1C 170621054 IKWJJXZAYCFLLA-UHFFFAOYSA-N 408.445 5.297 0 50 HKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1 642771893 QCRXXWNFJYKLHB-GARHLSDISA-N 404.463 7.488 0 50 HKAA C[C@]1(Cc2ccc(OC(F)(F)F)cc2)CCCN1C(=O)Nc1ccc(Cl)cc1 1875305887 LOGCSOXEMBWLFF-LJQANCHMSA-N 412.839 5.868 0 50 HKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCCC3)c3cc(Br)ccc3n2)c1 689020 XENUOYDXQTYLJD-UHFFFAOYSA-N 409.327 5.517 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCCCC3)cc1 970532 CGNXGUZHZXAWGV-UHFFFAOYSA-N 405.523 5.225 0 50 HKAA Cc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 1057481 DCESEFRJAQCGAE-UHFFFAOYSA-N 413.546 6.091 0 50 HKAA COc1ccc(-c2csc(NC(=O)c3cc(Cl)ccc3Cl)n2)cc1OC 1070829 SXSFAWNDZWNMLB-UHFFFAOYSA-N 409.294 5.386 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1157789 CZLDWZKVDRFYBM-UHFFFAOYSA-N 405.338 5.865 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 1169202 RWSYEKVTVVNPCQ-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA COc1ccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3ccc(OC)cc3)C2=O)cc1 1422868 FGMPKRBLWZCOAW-KRWDZBQOSA-N 418.537 5.757 0 50 HKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1-c1nc2ccccc2s1 1852600 RUTYGAKAPDYVHZ-UHFFFAOYSA-N 408.910 5.943 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 2383721 UQGITGMDPGIJEK-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CCOC(=O)[C@@]1(Cc2ccccc2C)CCCN(C(=O)Nc2c(C)cccc2C)C1 12763560 UDYWZNSVFQXFBR-RUZDIDTESA-N 408.542 5.032 0 50 HKAA CC(C)=CCC[C@@]1(C)C=Cc2c(cc(O)c3c2O[C@@H](c2ccc(O)cc2O)CC3=O)O1 13379908 MCDFUBPTGYOGCC-BWKNWUBXSA-N 422.477 5.421 0 50 HKAA biogenic CCc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cc1 20602881 FBYMHIFSVFOVCM-UHFFFAOYSA-N 407.439 6.604 0 50 HKAA COc1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3cccnc3)n2)cc1 28707516 PRDFSARUFIZQFL-FQEVSTJZSA-N 418.547 5.631 0 50 HKAA O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 101888234 RSKOPIMLZIMXIT-LFSCOCTRSA-N 402.277 5.321 0 50 HKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915733 AMNBDMZNFAQUHN-VXUDVMKUSA-N 402.707 7.715 0 50 HKAA CCN(C(=O)c1cc(NC(=O)[C@@H]2SCCc3sccc32)ccc1Cl)C(C)C 225619048 BVVAZWUXGZAKPN-GOSISDBHSA-N 423.003 5.241 0 50 HKAA Cc1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(C(N)=O)c(Cl)c2)cc1 225641916 ASKHCOYAOCCZNL-UHFFFAOYSA-N 416.912 5.212 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1cccc2ccccc12)c1cnoc1Cc1ccccc1 2325825605 WRJGTIYVGSOMTJ-MHZLTWQESA-N 418.496 5.938 0 50 HKAA FC(F)(F)c1ccc(C[C@@H]2C[C@H]2Nc2ccnc3cc(Br)cnc23)cc1 2325862136 KFMBBSNGZVUNQO-MLGOLLRUSA-N 422.248 5.454 0 50 HKAA CCOc1ccc(-c2csc(NC(=O)c3cccs3)c2C(=O)OC(C)C)cc1 676083 VXHDCYGOSFRKKS-UHFFFAOYSA-N 415.536 5.693 0 50 HKAA Cc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCCC3)c(C)c1 722365 DMOLYEJZLKNFRJ-UHFFFAOYSA-N 424.591 6.200 0 50 HKAA CC(C)(C)C(=O)Nc1ccccc1C(=O)N(Cc1ccccc1)Cc1ccccc1 1138340 CEFVPIYNJCTUOO-UHFFFAOYSA-N 400.522 5.514 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(-c2nc3ncccc3o2)cc1 1184958 KFZXYTARHBQQEX-UXBLZVDNSA-N 410.260 5.849 0 50 HKAA COc1ccc(OCC(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)cc1 1185878 BETGDIIZLLJTES-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA COc1cccc(-c2cc(C(=O)Nc3cccc(Cl)c3C)c3ccccc3n2)c1 1200983 YQMBZYZUUPKJMG-UHFFFAOYSA-N 402.881 6.125 0 50 HKAA CCc1cccc(CC)c1NC(=O)COc1ccc(Br)cc1C(C)(C)C 1777360 JTMMBYYMQWRKDI-UHFFFAOYSA-N 418.375 5.889 0 50 HKAA Cc1ccc(-n2c(SCc3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 2081338 HEQKOWSLXYBORP-UHFFFAOYSA-N 418.587 5.927 0 50 HKAA CCOC(=O)[C@@H](Oc1ccc2cc(-c3ccc(F)cc3)c(=O)oc2c1)c1ccccc1 2552226 VQWAFLYVJQVBPH-QHCPKHFHSA-N 418.420 5.282 0 50 HKAA O=C1S/C(=C\c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)N1c1ccccc1 2972501 KSLLBLKRNFEONQ-STZFKDTASA-N 421.905 6.160 0 50 HKAA CCCC[C@@H](CC)COC(=O)CCCCCCCC(=O)OC[C@H](CC)CCCC 3875708 ZDWGXBPVPXVXMQ-DHIUTWEWSA-N 412.655 7.236 0 50 HKAA Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NCCC4=CCCCC4)ccc23)cc1 6748669 ILPGKRQFXUSOIL-UHFFFAOYSA-N 415.562 6.145 0 50 HKAA COc1ccc(C(=O)CCSCCSCCC(=O)c2ccc(OC)cc2)cc1 8773170 VDVOKOYRYFOZRT-UHFFFAOYSA-N 418.580 5.016 0 50 HKAA O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(Cl)cc1Cl 9903427 LNUTUGZHBGDTOU-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA CCN(Cc1nc(C(C)C)cs1)C[C@@H]1CCCN(CCc2cccc(OC)c2)C1 12751979 XZXGOJDAGWEMTA-NRFANRHFSA-N 415.647 5.052 0 50 HKAA COc1cc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)s2)cc(OC)c1OC 64984849 JWRLSMBETSTEHR-MRXNPFEDSA-N 404.532 5.232 0 50 HKAA CN(C)c1ccc(NC(=O)c2cc(-c3cccc(Cl)c3)no2)c(C(F)(F)F)c1 170604950 KSQWSJKBMQJABM-UHFFFAOYSA-N 409.795 5.332 0 50 HKAA CC[C@H](C(=O)N(C)Cc1cccc(C(F)(F)F)c1)n1cc(C(C)=O)c2ccccc21 1506421382 HUELWQIFHFKAMQ-HXUWFJFHSA-N 416.443 5.472 0 50 HKAA Cc1nc(-c2csc(-c3cccc(C(F)(F)F)c3)n2)[nH]c1-c1ccc(Cl)cc1 1875363327 FXJJWPYNTYUEPC-UHFFFAOYSA-N 419.859 6.848 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc3c2CCC3)cc1 716647 OZPJCRRBXXKDGZ-UHFFFAOYSA-N 420.534 5.449 0 50 HKAA COc1ccc(COc2ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc3c2)cc1 1125024 BORLLRQYTIRZLE-UHFFFAOYSA-N 402.446 5.365 0 50 HKAA biogenic O=C(NC(=S)Nc1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 2847879 WVPTWBPQQLEFSQ-UHFFFAOYSA-N 411.324 5.243 0 50 HKAA O=C(/C(=C/c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 2979959 BQPNVJBWRKEWHR-SGWCAAJKSA-N 403.525 6.456 0 50 HKAA CC[C@@H](C)c1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1 5041915 IZFDNCOCDNIZNZ-NXTQRVMMSA-N 408.615 6.131 0 50 HKAA CSc1ccc(NC(=O)[C@H]2CC23CCN(CC[C@H](C)c2ccc(C)o2)CC3)cc1 12128169 SBBOXOHIMJVJLL-LAUBAEHRSA-N 412.599 5.544 0 50 HKAA COc1ccc(-c2nc(CN3CC[C@@H](c4ccccc4Cl)C3)c(C)o2)cc1OC 14977090 GVEGCEJZIMMYGS-QGZVFWFLSA-N 412.917 5.310 0 50 HKAA CCC[C@@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(OC)c(OC)c3)=NN12 25559222 BRGNUEDQCNLUQT-PXNSSMCTSA-N 421.324 5.680 0 50 HKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)c(C)c1 25582603 NGSZYDCOZFRPGO-ISKFKSNPSA-N 406.888 6.338 0 50 HKAA CCOC(=O)Nc1ccc(NC(=O)OCC)c2c1[C@H]1C=C[C@H]2[C@@]23C=C[C@@]12CC=CC3 101048808 SVKMCRRMXIRDJM-TVKIDPOGSA-N 406.482 5.467 0 50 HKAA CO[C@@H]1CC(c2ccc[nH]2)=N[C@]12O[C@H](C)C[C@H]1CCCCCCCc3ccc([nH]3)[C@H]12 2332925054 JPTGQNMDWMSVSF-OAGFFBCLSA-N 409.574 5.352 0 50 HKAA O=C(Nc1ccc(-c2nnc(-c3ccco3)o2)cc1)C(c1ccccc1)c1ccccc1 709297 MVNFAUPGPSNPTE-UHFFFAOYSA-N 421.456 5.767 0 50 HKAA CCOc1ccc(NC(=O)[C@@H]2CC2(c2cccc(OC)c2)c2cccc(OC)c2)cc1 1063216 BFTAQLDVRUKVHF-DEOSSOPVSA-N 417.505 5.047 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Cl)c(Cl)c1 1177108 FKBGXIJBNAZDLY-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 1212596 HGMURXGOYWMRQQ-UHFFFAOYSA-N 415.276 5.507 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccccc1Cl 1935376 IPTVAWBYZJKXST-UHFFFAOYSA-N 420.317 6.151 0 50 HKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccc(C)cc23)cc1 2079469 YZACOKAVXCGJBK-UHFFFAOYSA-N 409.485 5.867 0 50 HKAA CC(C)COP(=O)(OCC(C)C)[C@H](Nc1ccccc1)c1ccc2c(c1)OCO2 2279446 VDMOIIDTZJXAOM-QFIPXVFZSA-N 419.458 6.064 0 50 HKAA O=C(CCNc1ccc(I)cc1)c1ccc2ccccc2c1 2521063 LXHZPZUYVDLDPI-UHFFFAOYSA-N 401.247 5.129 0 50 HKAA CC(C)(C)OC(=O)NC(Sc1ccccc1)(Sc1ccccc1)C(F)(F)F 2689749 SMUFIAWLBUNGNM-UHFFFAOYSA-N 415.502 6.312 0 50 HKAA Cc1sc(NC(=O)c2ccc(COc3ccc(F)cc3)o2)nc1-c1ccccc1 2745285 LLXOJDPGFKSNKU-UHFFFAOYSA-N 408.454 5.682 0 50 HKAA CCC[C@H](C)c1nnc(NC(=O)CCCOc2ccc(Cl)cc2Cl)s1 2865396 IHVWZYOKLVDBGF-NSHDSACASA-N 402.347 5.546 0 50 HKAA O=C(c1ccccc1)C(Sc1ccccc1)(Sc1ccccc1)c1ccccc1 3080711 BENFYDBMTAEFSP-UHFFFAOYSA-N 412.579 7.307 0 50 HKAA CCCc1ccc(-c2nc(NC(=O)[C@H]3CC(C)=C(C)C[C@@H]3C(=O)O)sc2C)cc1 4178565 ZARRQPLROGDREJ-OALUTQOASA-N 412.555 5.457 0 50 HKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4311734 FSUWUULUSKOAJS-FXAWDEMLSA-N 401.318 6.297 0 50 HKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(SC)cc1 11663774 URUDLKPEQVPNHO-XMMPIXPASA-N 402.567 5.254 0 50 HKAA O=C(c1ccco1)N(Cc1ccc(OCCc2ccccc2F)cc1)C1CCCC1 14987240 SAILYGPYJSJOLT-UHFFFAOYSA-N 407.485 5.625 0 50 HKAA Ic1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1 16955158 RPXUDQBYDNFSHT-OAQYLSRUSA-N 424.285 5.647 0 50 HKAA O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(CN2CCOCC2)cc1 19952552 HODZVUNFLGXUQV-UHFFFAOYSA-N 418.562 5.063 0 50 HKAA ClC1=C(Cl)[C@@]2(Cl)[C@H]3c4cccc5cccc(c45)[C@@H]3[C@@]1(Cl)C21OCCO1 100693664 WQCOBHAEWVOKKC-USJZOSNVSA-N 414.115 5.435 0 50 HKAA FC(F)(F)c1cc(NC[C@H]2CCCO[C@@H]2c2ccccc2)nc(-c2cccnc2)n1 170629639 SEBXYLRCQUNBQB-OXQOHEQNSA-N 414.431 5.137 0 50 HKAA O=C(NCc1ccccn1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 245256089 NNDAFHZMYZKVOO-NRNZPPILSA-N 409.533 5.308 0 50 HKAA COC(=O)[C@@H](O)[C@@](SCc1ccccc1)(c1ccccc1)c1ccc(Cl)cc1 334162890 GDTOMHPRMAQPTJ-FYYLOGMGSA-N 412.938 5.051 0 50 HKAA CCC(=O)N(CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccc(OC)cc1 856828 VQQSZBVUKRUMRS-ZCYQVOJMSA-N 423.597 5.813 0 50 HKAA biogenic O=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1-c1ccc(Cl)cc1 2262900 HLHKVTDPNOVPQX-UHFFFAOYSA-N 413.329 5.985 0 50 HKAA COc1cccc(NC(=O)Nc2nnc(COc3ccc(C(C)(C)C)cc3)s2)c1 2355318 WLBIPCIGRXYFMW-UHFFFAOYSA-N 412.515 5.067 0 50 HKAA O=C(/C=C/c1ccccc1)N[C@@H](Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl 2672643 WXEOACBZPJWJKJ-XEDBTPMOSA-N 419.739 5.778 0 50 HKAA CC(C)(C)[C@H]1CCc2c(C(=O)Nc3ccc(Cl)cc3C(F)(F)F)csc2C1 2749561 CAESIMTWZFRRHI-NSHDSACASA-N 415.908 6.824 0 50 HKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1sc2cccc(Cl)c2c1Cl 2834456 IUZLKZNCWUEEMJ-UHFFFAOYSA-N 424.658 7.133 0 50 HKAA O=C(CSCc1ccc(Br)cc1)Nc1ccc(C(F)(F)F)cc1 2874404 FNICBIDTUDQEKU-UHFFFAOYSA-N 404.251 5.340 0 50 HKAA COc1ccccc1[C@H]1CN(c2ccc(Br)cc2)N=C1c1cccs1 4020593 SZUPXJIIMJEMDP-QGZVFWFLSA-N 413.340 5.527 0 50 HKAA COc1cccc([C@H]2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)c1OC 8682644 RDDCVGOWJUENFY-GOSISDBHSA-N 423.563 5.313 0 50 HKAA aggregator C[C@H](NCc1cc2cc3c(cc2nc1OCc1cccc(F)c1)OCO3)c1ccco1 12242769 LOTUUNKMDKGPGV-HNNXBMFYSA-N 420.440 5.125 0 50 HKAA Cc1ccc(-c2nn(-c3cccc(F)c3)cc2CN2CCC[C@H]2c2nccs2)o1 14954089 VIUSMWIMCZURBF-IBGZPJMESA-N 408.502 5.373 0 50 HKAA CCCN1CCOc2c(cc(-c3ccc(C)s3)cc2OC[C@@H]2CCCCO2)C1 14994325 NVNFZTGWSYNDTN-FQEVSTJZSA-N 401.572 5.276 0 50 HKAA CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N=C2O)cc1 33345252 WKYZONUJRJWSBM-CPNJWEJPSA-N 421.547 5.657 0 50 HKAA O=C(CSc1nc2cc(Cl)ccc2[nH]1)Nc1nc2cc(Cl)ccc2s1 45068065 MWJGLNUADOADPN-UHFFFAOYSA-N 409.323 5.210 0 50 HKAA CC(C)(C)c1cnc(CCC(=O)N2CCC(c3nc4cc(Cl)ccc4o3)CC2)o1 170600211 XQMHEWHIRDKZMY-UHFFFAOYSA-N 415.921 5.106 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1nccnc1Cl 201408442 GKQSRSVPELUIRW-UHFFFAOYSA-N 403.586 5.186 0 50 HKAA CC[C@@H](C)N1C(=O)CC[C@H]1c1c(-c2cc(OC)ccc2OC)n(C)c2ccccc12 334163621 YZDFGRSRZYCWSK-IERDGZPVSA-N 406.526 5.325 0 50 HKAA COc1ccccc1-c1ccc([C@@H](C)N(C)C(=O)c2coc3cc(O)ccc23)cc1 1875335860 JKHJRBHBKSOZOF-MRXNPFEDSA-N 401.462 5.647 0 50 HKAA CSc1ccc2c(c1)[C@@H](Nc1ncnc3ccc(Br)cc13)CCO2 1875336506 GSIAZJOHKAQREG-INIZCTEOSA-N 402.317 5.050 0 50 HKAA Cc1cnc(O)n1-c1cccc(-c2noc(/C=C/c3ccc(F)c4ccccc34)n2)c1 1875342229 FPUMHXRMKWBADE-ZRDIBKRKSA-N 412.424 5.399 0 50 HKAA CO[C@@H](C)c1nc(-c2ccc(N(C)C)c(F)c2)nn1Cc1c(Cl)cccc1Cl 1875346819 BZMDXUASNLXMRP-LBPRGKRZSA-N 423.319 5.213 0 50 HKAA CCN(CC)C(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C(C)(C)C)C2 643911 DGPLGNGDEXDSNZ-AWEZNQCLSA-N 402.560 5.226 0 50 HKAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 716900 QAYPNOUDDNDCLS-QZTJIDSGSA-N 401.510 5.887 0 50 HKAA c1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2-c2ccccc2)cc1 1076993 AXFNVKSNEFIBOM-UHFFFAOYSA-N 413.506 5.015 0 50 HKAA Cc1c(Cl)cccc1NC(=O)Cn1cc(C(=O)c2ccccc2)c2ccccc21 1113427 ZAUCEKUSMULBQI-UHFFFAOYSA-N 402.881 5.473 0 50 HKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccccc1SC 1120654 BPLVHHXJBQMZNL-UHFFFAOYSA-N 414.577 5.733 0 50 HKAA CC(=O)Nc1ccc2nc(S[C@@H](C)C(=O)Nc3c(C)cc(C)cc3C)sc2c1 1135348 RWFLLBXEJXJIBI-AWEZNQCLSA-N 413.568 5.299 0 50 HKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 1140699 PAUPODLTHKDKCU-UHFFFAOYSA-N 408.885 5.520 0 50 HKAA CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1ccc(Br)cc1 1144540 HJHCOFAEWUWDEZ-CQSZACIVSA-N 407.358 5.568 0 50 HKAA CC1=C(C(=O)Nc2cc(Cl)ccc2C)[C@H](c2c(Cl)cccc2Cl)NC(=O)N1 1156810 MYSGLTQMJHFXDS-QGZVFWFLSA-N 424.715 5.222 0 50 HKAA Cc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)c(C)c1 1176067 URLNZKOZKSOTOE-UHFFFAOYSA-N 417.328 5.560 0 50 HKAA Cc1cc(C)c(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1C 1926428 OQXUIUNBABXDGZ-UHFFFAOYSA-N 423.490 5.319 0 50 HKAA CCCC[C@@H](CC)CNC(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 2081478 ADNGKTRNBSMSEM-GOSISDBHSA-N 420.553 5.865 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)cc1 2145474 XLTFLLYUHJHZIR-UHFFFAOYSA-N 400.853 5.609 0 50 HKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1cccc(Cl)c1Cl 2167881 AIDHKTHUGILRHC-UHFFFAOYSA-N 409.494 6.329 0 50 HKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccccc1Br 2274642 JHHRQLWHMXHIGU-HRAATJIYSA-N 421.338 6.041 0 50 HKAA COc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CC[C@@H](C(C)(C)C)C4)cc1 2287078 DGYHWFLBWROYSJ-GFCCVEGCSA-N 400.569 5.269 0 50 HKAA CC(C)(C)c1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)n2-c2ccccc2)cc1 2574220 ADENFOWRGOZGCW-UHFFFAOYSA-N 409.577 7.196 0 50 HKAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(Cn2cc(Br)cn2)cc1 2763458 BHERYHGBRWSOOB-HNNXBMFYSA-N 412.331 5.460 0 50 HKAA CCCCCOc1ccc(NP(=O)(Oc2ccccc2)Oc2ccccc2)cc1 2963519 UYAYMXTXPUSGCS-UHFFFAOYSA-N 411.438 6.934 0 50 HKAA CCSc1nnc2c(n1)O[C@H](c1ccc(OC3CCCC3)cc1)Nc1ccccc1-2 2977937 YPLOEAOYBBTCEX-OAQYLSRUSA-N 420.538 5.475 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1C 2982556 WCJZJPODDFCQIA-UHFFFAOYSA-N 401.963 5.074 0 50 HKAA CCOc1ccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1 4542699 QONCUWSHHAIJPD-UHFFFAOYSA-N 414.299 5.679 0 50 HKAA Cc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 8426599 MQEQQQJLFSWUCV-GMAHTHKFSA-N 419.322 6.000 0 50 HKAA CCOc1ccccc1-c1nc(CN2CCC([C@@H](O)c3cccs3)CC2)c(C)o1 12750559 UVFBRSFMKUPWPG-JOCHJYFZSA-N 412.555 5.056 0 50 HKAA CC[C@@H](C)c1ccc(OCCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 15857184 WUZVSDASMNISAW-KQRQPNSISA-N 411.523 5.372 0 50 HKAA Cn1c(SCc2csc(-c3ccccc3)n2)nnc1[C@@H]1C[C@@H]1c1ccccc1 17083034 CPBOJWORLVIRRQ-RTBURBONSA-N 404.564 5.502 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)N1CCN(c2cccc(C(F)(F)F)c2)CC1 20438069 SFMCUFVNWQXIDG-UHFFFAOYSA-N 418.246 5.366 0 50 HKAA COc1ccccc1-c1cc2c(c(OC)c1)OCCN([C@@H]1CCc3ccccc3C1)C2 20995904 NSFSBQDLIOZJFV-HSZRJFAPSA-N 415.533 5.123 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(O)cc1)CC2 22023216 SSXNYNXYSPXSPH-DEOSSOPVSA-N 409.913 5.211 0 50 HKAA O=C(c1ccccc1)C(Sc1ccc(Br)cc1)C(=O)c1ccccc1 101083397 WOJRWFRWVINLIP-UHFFFAOYSA-N 411.320 5.676 0 50 HKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(Cl)cc1)[C@H]2O 252601787 FDGCFEWJEHAVJT-SEHSWCOWSA-N 413.001 6.018 0 50 HKAA CC(C)c1ccc(COc2ccc3occ(C(=O)c4cc5ccccc5o4)c3c2)cc1 334160615 ITAUKOVNDHVLEP-UHFFFAOYSA-N 410.469 7.112 0 50 HKAA Cc1cc(=O)c(O)c(-c2[nH]c(C3=Cc4ccccc4O[C@@H]3C)nc2-c2ccccc2)o1 1776111682 LEEZHGZXFUNIHU-OAHLLOKOSA-N 412.445 5.032 0 50 HKAA CC(C)c1ccc(C(C)C)c(S(=O)(=O)N[C@@H](c2ccccc2)c2cccs2)c1 1875343300 HGRFLXUYFXDNNO-QHCPKHFHSA-N 413.608 6.063 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 637763 DJSDFROQFMULFQ-UHFFFAOYSA-N 415.280 6.281 0 50 HKAA COc1ccc(C(=O)N2c3ccc(C)cc3[C@H](Nc3ccc(C)cc3)C[C@H]2C)cc1 647315 DDXMTFWTSYUWID-NTKDMRAZSA-N 400.522 5.904 0 50 HKAA COc1ccc(C(=O)N2c3c(C)cccc3[C@@H](Nc3ccccc3C)C[C@H]2C)cc1 756236 ZGVYBIDDKCVOJF-DVECYGJZSA-N 400.522 5.904 0 50 HKAA O=c1c2ccccc2nc(SCc2nc3ccccc3[nH]2)n1-c1ccc(Cl)cc1 909667 ZRKVQFKPOCABFP-UHFFFAOYSA-N 418.909 5.208 0 50 HKAA CCc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1 958150 SYKXGBXJNSTRTC-UHFFFAOYSA-N 416.521 5.642 0 50 HKAA COc1ccc(-c2cc3ccc(OCc4ccccc4F)cc3oc2=O)cc1OC 1075531 KASLXNGOUMYIOE-UHFFFAOYSA-N 406.409 5.195 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccccc4Br)ccc3o2)cc1 1156229 OENAQGCCOSKHAP-UHFFFAOYSA-N 423.266 5.518 0 50 HKAA CC(=O)Nc1c(C)cc(C2(c3cc(C)c(NC(C)=O)c(C)c3)CCCCC2)cc1C 1230871 PVYGHRRRUHXNJT-UHFFFAOYSA-N 406.570 6.087 0 50 HKAA Cc1ccc(-c2c(C)sc(NC(=O)c3ccncc3)c2C(=O)OC(C)C)cc1C 2102618 BTKVQOAOBCDFNP-UHFFFAOYSA-N 408.523 5.553 0 50 HKAA COc1ccc(-c2coc3c(C)c4oc(=O)cc(-c5ccc(OC)cc5)c4cc23)cc1 2119319 MXSNQLWOPGMJKK-UHFFFAOYSA-N 412.441 6.199 0 50 HKAA biogenic COc1ccc(CSc2nc(N)c3c4c(sc3n2)C[C@@H](C(C)(C)C)CC4)cc1 2183167 RJJCIWOYQNRPDD-AWEZNQCLSA-N 413.612 5.725 0 50 HKAA O=C(N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)c1cccs1 2678227 FPKTZWNCODNEIJ-GFCCVEGCSA-N 418.560 5.593 0 50 HKAA C[C@@H]1CCCCN1c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 2882940 CMAPLBRQYDRVMS-CYBMUJFWSA-N 407.739 5.734 0 50 HKAA CCCN(CCC)C(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCC2 2904314 CLTNIQJZDDETJE-UHFFFAOYSA-N 418.990 5.795 0 50 HKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1Cl 3085963 VQNSGEFZLPWNGK-UHFFFAOYSA-N 413.471 5.904 0 50 HKAA FC(F)(F)c1cccc(-n2c(S)nnc2-c2ccccc2Br)c1 3222769 KJGQLFMQKQZDBW-UHFFFAOYSA-N 400.223 5.004 0 50 HKAA CCOc1ccc(-c2cs/c(=N\c3ccccc3)n2C(=O)c2ccccc2)cc1 4531445 PSXQADJZMSTEJV-IZHYLOQSSA-N 400.503 5.536 0 50 HKAA CO[C@](c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 4533244 CKXXYZPLIOWJAV-SSEXGKCCSA-N 400.521 7.445 0 50 HKAA Cc1ccc(C(=O)N(Cc2cccc(OCc3ccsc3)c2)C[C@@H]2CCCO2)cc1 12281821 QCJMGDJLMCKYNC-DEOSSOPVSA-N 421.562 5.457 0 50 HKAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3cccnc23)c1 20907818 CBDKDBMMYZFYRI-HHHXNRCGSA-N 405.501 5.569 0 50 HKAA CC(C)[C@@H]1CCc2sc(C(=O)N3CCCC[C@@H]3c3nc4ccccc4[nH]3)cc2C1 1875318583 URWHNRCTKUCNHT-OXQOHEQNSA-N 407.583 5.753 0 50 HKAA CCOc1ccccc1NC(=O)c1cc(-c2ccncc2)nc2c(Cl)cccc12 1068272 JPBZHPLPICMTTD-UHFFFAOYSA-N 403.869 5.601 0 50 HKAA C[C@@H](Oc1ccccc1Cl)C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 1076817 TWDLWCSVRQFQEV-LLVKDONJSA-N 423.922 5.029 0 50 HKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(OC)c1 1180997 PMKJMTNINFTOJR-UHFFFAOYSA-N 404.491 5.541 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(Cl)c1)c1ccccc1 1209667 ULNBEAKMXAHOEF-UHFFFAOYSA-N 419.695 6.151 0 50 HKAA Cc1ccc(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)c(Br)c1 1787268 VWPDTNMNAVHFFN-INIZCTEOSA-N 410.311 5.831 0 50 HKAA CCC(=O)Oc1cc2oc(CC)c(-c3nc4ccccc4s3)c(=O)c2cc1CC 1799119 FSCMEBLHXCTWSL-UHFFFAOYSA-N 407.491 5.510 0 50 HKAA biogenic O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1Cl 2122044 YMHGSWHGMUDEBF-UHFFFAOYSA-N 417.317 5.913 0 50 HKAA O=C1c2ccccc2-c2ccc(-c3nc(-c4ccc(O)cc4)[nH]c3-c3ccccc3)cc21 2921293 GCZSDOHLMWRHPT-UHFFFAOYSA-N 414.464 6.328 0 50 HKAA O=C(Nc1ccccc1C(=O)N1CCCC1)c1ccccc1SCc1ccccc1 13678203 KXRCNSPCKVHPBT-UHFFFAOYSA-N 416.546 5.467 0 50 HKAA COc1cccc(CCNCc2cc3ccc(OC)cc3nc2-c2ccsc2)c1 14996116 DCIMZMCQWXGBLI-UHFFFAOYSA-N 404.535 5.313 0 50 HKAA COc1ccc(NC(=O)CC[C@H]2CCCN(Cc3cc4ccccc4o3)C2)c(C)c1 15065275 VHTXMHGPTHODFX-LJQANCHMSA-N 406.526 5.381 0 50 HKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](CO)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257347770 TYTUMJNHSUQBGY-XGZWWGJTSA-N 418.706 6.687 0 50 HKAA O=C1C[C@H](c2ccc3c(c2)OCO3)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415553 PBDWPNDOTLMPDL-GOSISDBHSA-N 414.436 5.032 0 50 HKAA C[C@H]1CC(n2nc(-c3cccc(NC(C)(C)C)n3)nc2CCc2ccco2)C[C@H](C)O1 1875348277 LPUGJADAKPCSDK-IRXDYDNUSA-N 423.561 5.057 0 50 HKAA Cc1cc2nc(-c3ccccc3)cc(C(=O)NOCCOc3ccccc3)c2cc1C 2325866323 HLOPUNZEDAPSCZ-UHFFFAOYSA-N 412.489 5.259 0 50 HKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccccc2F)C[C@@H]1C 898865 LBUKPZAZCTXFCQ-XDHUDOTRSA-N 402.469 5.359 0 50 HKAA O=C(Cc1ccccc1)Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 1069752 DFQFMDQDMVHCRM-UHFFFAOYSA-N 420.921 5.988 0 50 HKAA CCOc1ccc(N(C(=O)CC)c2nc(-c3ccc(Cl)cc3)c(C)s2)cc1 1141161 CEAHWHFBGFTSNH-UHFFFAOYSA-N 400.931 6.245 0 50 HKAA Cc1cc(OCC(=O)c2ccc(-c3ccccc3)cc2)c2c3c(c(=O)oc2c1)CCCC3 1902686 ZCDALPZMDXRGNY-UHFFFAOYSA-N 424.496 5.909 0 50 HKAA COc1cccc(NC(=O)c2c(NC(=O)CCc3ccccc3)sc3c2CCC3)c1 2826408 YYZWIYUXCRJERA-UHFFFAOYSA-N 420.534 5.069 0 50 HKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(OC)c4)nc3c2)c1 2979560 XZGNCNVPUAWYOM-UHFFFAOYSA-N 418.449 5.163 0 50 HKAA CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2cccc(F)c2)c2ccccc21 3388318 RPFGJCBPVBOQAW-XDHUDOTRSA-N 402.469 5.359 0 50 HKAA COc1cc2c(cc1NC(=O)CSc1nc3ccccc3o1)oc1ccccc12 4165878 NENUYJSOQXAMEW-UHFFFAOYSA-N 404.447 5.467 0 50 HKAA COc1ccc(C2=NN(c3nc(-c4ccccc4)cs3)[C@@H](c3ccco3)C2)cc1 4188779 VBJGFVVTKDYKKW-OAQYLSRUSA-N 401.491 5.767 0 50 HKAA CN1/C(=C/C=C\C=C/C=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21 4520935 DXRDPERPLIKXEB-UHFFFAOYSA-N 409.597 6.673 0 50 HKAA O=C(NCCc1ccccc1)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 4993866 ZGLIUGVPINPNHI-UHFFFAOYSA-N 412.533 5.110 0 50 HKAA CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)[N+](=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)S1 5284219 IDXQZPCGIYWREC-UHFFFAOYSA-N 414.679 8.542 0 50 HKAA CCOC(=O)c1c(NC(=S)Nc2cccc(OC)c2)sc2c1CCCCCC2 5948052 UZVHBTLDFULICK-UHFFFAOYSA-N 418.584 5.401 0 50 HKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3occ(-c4ccc5c(c4)OCO5)c3cc12 11691930 LTCHPGRXIIVSPW-UHFFFAOYSA-N 424.452 6.143 0 50 HKAA biogenic COc1ccc(-n2cc(CN(C)[C@H](C)c3nccs3)c(-c3cccc(F)c3)n2)cc1 11872870 GFJXNWRAIUGKBW-MRXNPFEDSA-N 422.529 5.337 0 50 HKAA CCn1nc(C)c(CN[C@H]2CCCc3c2cnn3-c2ccc(C(C)(C)C)cc2)c1C 12582946 UWFAXOXHUMEJSO-QHCPKHFHSA-N 405.590 5.170 0 50 HKAA C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C 13373368 IJEHYEVNWOYGMS-WGUBEYSISA-N 406.950 5.783 0 50 HKAA biogenic,in-vitro Cc1cc(-c2cc(O)c3c(c2)CN(Cc2ccco2)CCO3)nc2cc(F)ccc12 14994482 RZTSNFUFOXGTTC-UHFFFAOYSA-N 404.441 5.043 0 50 HKAA O=C(Nc1cccc(Cl)c1Cl)c1ccc(NS(=O)(=O)c2ccccc2)cc1 16425933 DPEQBIKHOWMQBQ-UHFFFAOYSA-N 421.305 5.047 0 50 HKAA CCCCc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 17092866 AOFOIPCJFCEZAH-UHFFFAOYSA-N 421.994 6.125 0 50 HKAA Nc1c(C(=O)Nc2nc3ccccc3s2)sc2nc(-c3cccs3)ccc12 17440332 WVHBEUUJHVJCPR-UHFFFAOYSA-N 408.533 5.469 0 50 HKAA CC1=C(CC[C@H](C)CO)O[C@H]2C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 256426537 KIDQUNOGEXTBNB-UKWHUFEDSA-N 414.630 5.618 0 50 HKAA CC(C)Oc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 263586018 OYSCRYQGODPKLD-JOCHJYFZSA-N 410.517 5.951 0 50 HKAA biogenic Cc1oc2cc(Br)c(OC(=O)c3ccccc3)cc2c1C(=O)OC(C)C 623946 SLORCQIPTHMWHS-UHFFFAOYSA-N 417.255 5.288 0 50 HKAA biogenic O=C(Nc1ccccc1)Nc1ccc2nc(SC(=O)Nc3ccccc3)sc2c1 626618 OAXNYSFIKQBUDL-UHFFFAOYSA-N 420.519 6.265 0 50 HKAA O=c1nc(SC[C@@H](O)c2ccc(Cl)c(Cl)c2)[nH]c2sc3ccccc3c12 643781 JRAVRLQYPBZCSA-CYBMUJFWSA-N 423.346 5.270 0 50 HKAA CSc1ccccc1NC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccco1)N2 919662 AZRJNOOMMQAFIH-BLLLJJGKSA-N 422.432 5.111 0 50 HKAA COC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 939334 WXOISQJELVBJNK-UHFFFAOYSA-N 408.328 5.366 0 50 HKAA Cc1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1Br 990617 LIFYKYTXUARMKA-UHFFFAOYSA-N 419.278 5.587 0 50 HKAA O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)Nc1ccc(F)cc1 1124727 PUIFSZHQQLUYJQ-UHFFFAOYSA-N 414.436 5.249 0 50 HKAA O=C(/C=C/c1ccc(Br)cc1)Nc1nc(-c2ccc(F)cc2)cs1 2750555 HDFYBUWABBWNLY-XCVCLJGOSA-N 403.276 5.364 0 50 HKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1 2811424 NKQDGAXJKMZBLJ-UHFFFAOYSA-N 404.535 5.118 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1 2979630 PAYQNMXNLVOXDT-UHFFFAOYSA-N 405.454 5.069 0 50 HKAA CCN(CC)c1ccc(NC(=O)CCCC(=O)Nc2ccc(N(CC)CC)cc2)cc1 4608605 YHXUNQTXSRAVHG-UHFFFAOYSA-N 424.589 5.127 0 50 HKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1OC 4715870 NBTOHDIKUBOILQ-JTSKRJEESA-N 410.857 5.193 0 50 HKAA COc1ccc(CC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1OC 4808899 WUEPKCNDXORYEV-UHFFFAOYSA-N 402.450 5.002 0 50 HKAA C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 8214720 KWVISVAMQJWJSZ-WHDKYBTRSA-N 413.646 5.287 0 50 HKAA Cc1c(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1 8590481 ILPLXMBBEYCTDV-UHFFFAOYSA-N 421.884 5.648 0 50 HKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3ccc(F)c(Cl)c3)c12 13961213 CRKURCOWONAIGX-UHFFFAOYSA-N 420.875 5.651 0 50 HKAA C[C@@H](N[C@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)cc1)c1cccc2ccccc12 22053829 YTFUQWWKTIWYEY-CQLNOVPUSA-N 406.957 5.885 0 50 HKAA in-vitro Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(Cl)cc1)C2 55325831 MMMKUZOYIBYBLE-UHFFFAOYSA-N 422.937 5.717 0 50 HKAA O=C(c1cc2ccccc2[nH]1)N1CCC[C@@H](CCc2ccccc2C(F)(F)F)C1 71767469 XIJKVNJREQBHNN-INIZCTEOSA-N 400.444 5.672 0 50 HKAA O=C(NC1CCCCC1)[C@H]1c2ccccc2C(=O)N(Cc2ccccc2)C12CCCC2 169772741 DXIZVKIMOHSXFU-XMMPIXPASA-N 416.565 5.188 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1ccc2c(c1)OCO2 195888534 UFUZYPWYOKMSOM-UHFFFAOYSA-N 411.174 5.471 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H]5CC=CC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 253500132 XGZQDBRFMPJPBO-XTZJLTRESA-N 410.598 6.032 0 50 HKAA biogenic CCCCOc1cc(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)ccc1Cl 1875302240 GTCUZJYBWUCYBY-UHFFFAOYSA-N 403.327 5.557 0 50 HKAA C[C@@H]1CCCC[C@@H]1Nc1ccc(C(=O)Nc2c3c(nn2C(C)(C)C)CCCC3)cn1 1875361302 WPLJWOVLLLHSSR-APWZRJJASA-N 409.578 5.155 0 50 HKAA Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 607971 BYBLEWFAAKGYCD-GOSISDBHSA-N 416.135 6.455 0 50 HKAA aggregator,biogenic,fda COc1cc(OC)cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c1 666512 OCNQUZIYPFJLDV-UHFFFAOYSA-N 415.445 5.038 0 50 HKAA CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccccc1 959485 IJPKATJGOHLPOD-UHFFFAOYSA-N 410.514 5.255 0 50 HKAA CC(=O)CSc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1 1158250 HBPCQABMDPYHIF-UHFFFAOYSA-N 421.566 5.575 0 50 HKAA Clc1ccccc1CSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2 2087197 UYPXZJSINXNZFO-UHFFFAOYSA-N 410.930 5.559 0 50 HKAA biogenic Nc1c(C(=O)c2ccccc2)sc2nc(C3CC3)cc(-c3ccc(Cl)cc3)c12 2465721 BDQPHZXCTMQBMN-UHFFFAOYSA-N 404.922 6.307 0 50 HKAA CCCCC(=O)Nc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)cc1OC 2818548 PHSAGASTGINTDT-UHFFFAOYSA-N 412.530 5.273 0 50 HKAA CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(OC)c(COc2ccccc2F)c1 2954940 RCHBGHKZZVTGEK-XMMPIXPASA-N 420.484 5.390 0 50 HKAA Cc1ccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2Br)cc1 5044324 IRBFLMGVADOKCX-UHFFFAOYSA-N 414.347 5.132 0 50 HKAA Cc1cccc(C(=O)N(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 11665460 JXBTUQIBRGBJNN-HSZRJFAPSA-N 405.586 5.077 0 50 HKAA O=C(c1cccc(Cl)c1)[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1 12111983 KGMGSSNQFXBWBZ-AWEZNQCLSA-N 410.823 5.486 0 50 HKAA COc1ccc2cc(CNCCc3ccccc3OC)c(-c3ccsc3)nc2c1 12152977 RMYZUCMULKOWDJ-UHFFFAOYSA-N 404.535 5.313 0 50 HKAA COC[C@H](C)Oc1ccc(CN(C(=O)/C=C/c2cccc(F)c2)C2CCCC2)cc1 12155527 CMARUXVSWWXERJ-QZEGLACASA-N 411.517 5.224 0 50 HKAA O=C(c1cc(C2CC2)on1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cc(F)ccc1F 12596651 SXYHMLOSOSFLQC-HSZRJFAPSA-N 419.431 5.099 0 50 HKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CC[C@@H](c2ccc(F)cc2)C1 15069789 CSOPMYQWQSKRDG-HXUWFJFHSA-N 400.453 5.187 0 50 HKAA O=C(Nc1ccccc1NC(=O)c1ccccc1F)c1ccc(C(F)(F)F)cc1 978043 JECXUXZOUANQNZ-UHFFFAOYSA-N 402.347 5.349 0 50 HKAA Cc1c(NC(=O)c2cncc(Br)c2)cccc1-c1nc2ccccc2s1 1153952 CYODVTKTIXTCBN-UHFFFAOYSA-N 424.323 5.682 0 50 HKAA Cc1ccc(-c2csc3ncn([C@H](C)C(=O)OC4CCCCC4)c(=O)c23)cc1C 1778488 HQHBCDZBSCYYCH-MRXNPFEDSA-N 410.539 5.179 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)CCc2cc(O)c(C)c(C)c2O1 1916006 OTXNTMVVOOBZCV-UXRPBPJUSA-N 410.642 8.292 0 50 HKAA biogenic,in-vitro Cc1cc(Br)ccc1NC(=O)CCCOc1ccc(Cl)cc1Cl 2058286 LZEDAXCMNRVOCZ-UHFFFAOYSA-N 417.130 5.862 0 50 HKAA CC[C@H](NC(=O)c1ccc(COc2ccccc2Cl)cc1)c1ccc(C(C)C)cc1 2112903 MPRBKWAUUISTLZ-DEOSSOPVSA-N 421.968 6.924 0 50 HKAA Cc1sc(NC(=O)c2cccc(Cl)c2Cl)nc1-c1ccc(C(C)C)cc1 2754959 LQLHUPPJICSOGZ-UHFFFAOYSA-N 405.350 6.801 0 50 HKAA CC(C)(C)NC(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2837982 DJNNXHRLGKRUDG-UHFFFAOYSA-N 423.340 5.319 0 50 HKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1 2991029 SEYKKTUTPZRPGX-UHFFFAOYSA-N 404.535 5.244 0 50 HKAA Brc1ccccc1OCCCCOc1ccccc1Br 3106041 VUSGYMNHLYMVGB-UHFFFAOYSA-N 400.110 5.450 0 50 HKAA CC[C@]1(C)C[C@](CCNCc2ccc(OC)c(OC)c2)(c2ccc(C)cc2)CCO1 4028156 FILLLJFDCLPDFW-CLJLJLNGSA-N 411.586 5.409 0 50 HKAA biogenic NC(=S)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@H]2[C@H]1c1ccc(Cl)cc1 4256403 NKXGLIKNWMXKHX-HRQWZESXSA-N 416.377 5.833 0 50 HKAA COc1ccc(CCC(=O)Nc2cc(C)nn2Cc2ccc(Cl)cc2Cl)cc1 4760954 JSVMZHXXTVDOED-UHFFFAOYSA-N 418.324 5.127 0 50 HKAA Cc1c(Cl)cccc1NC(=O)C[C@@H](c1ccc(F)cc1)N1Cc2ccccc2C1=O 8593131 GGNVRWHHZRHVCK-QFIPXVFZSA-N 422.887 5.513 0 50 HKAA O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1 13831337 YOHYSYJDKVYCJI-UHFFFAOYSA-N 413.403 5.331 0 50 HKAA in-vitro Cc1nn(-c2ccccc2)c2nc(C34CC5CC(CC(C5)C3)C4)cc(C(F)(F)F)c12 13960877 ODILQXBQNPJGCI-UHFFFAOYSA-N 411.471 6.216 0 50 HKAA CCC(C)(C)c1ccc2c(C(=O)N[C@@H](C)c3ccc(OC)c(OC)c3)csc2c1 17088996 ZJHLCUZKQGDIIC-HNNXBMFYSA-N 411.567 6.097 0 50 HKAA CC(C)c1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C(C)C)cc3)n(C)n2)cc1 20616675 DPCYLKKHPPKYTA-UHFFFAOYSA-N 404.514 5.172 0 50 HKAA CC(C)(C)c1ccc(OCCCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1 22257570 ZAMKWLOHSJOBEC-HKWRFOASSA-N 411.523 5.156 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1ccc3oc4ccccc4c3c1)O[C@H]1CCCC[C@@H]21 169678604 BWCLFDYZBYENDD-XMFBKKLCSA-N 414.501 6.749 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c(OC)c1 245256124 NWPKBOCTGCIDNO-URXFXBBRSA-N 420.896 5.600 0 50 HKAA COc1ccc(-c2noc([C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C(C)C)n2)cc1 252494295 NRIJFNXYXAWZHC-QGZVFWFLSA-N 420.296 5.179 0 50 HKAA O=C1C[C@H](C2=Cc3ccccc3OC2)c2c(ccc3c(=O)c(-c4ccccc4)coc23)O1 253405235 IEAFWWUJVDTCFV-HXUWFJFHSA-N 422.436 5.329 0 50 HKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 253614920 JQMQKOQOLPGBBE-QADOOYAZSA-N 402.663 6.648 0 50 HKAA Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CC[C@H](C4CC4)C3)c12 490189050 YSMCGEQKDPNCDV-HNNXBMFYSA-N 415.415 5.089 0 50 HKAA C[C@@](O)(CCNc1ncnc2cc(-c3ccc(Cl)cc3)sc12)c1ccccc1 1875341061 DUCDMYNRELPACG-JOCHJYFZSA-N 409.942 5.721 0 50 HKAA CC(C)Oc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 1127451 RNPVIIDDRHJGER-UHFFFAOYSA-N 408.885 5.632 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)cc4C)ccc3o2)cc1 1156632 ZYJCKMIBNVFVAC-UHFFFAOYSA-N 402.450 5.138 0 50 HKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)Cc1cccc2ccccc12 2289153 NXVBZPZXEIDDBK-PMERELPUSA-N 419.568 6.904 0 50 HKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1C 2974398 LNDCDIPIPHVLPD-UHFFFAOYSA-N 408.910 6.186 0 50 HKAA O[C@H](COc1ccccc1Br)CN(C1CCCCC1)C1CCCCC1 2993272 HOQDVCBJSMMTBK-IBGZPJMESA-N 410.396 5.156 0 50 HKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(-c2ccc(Cl)cc2)o1 2999865 OKAXDCPMHPAASA-UHFFFAOYSA-N 400.183 6.525 0 50 HKAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@@H](c2ccc(Cl)cc2)C3)cc1 4911171 XKQPJJZHLFLALI-SFHVURJKSA-N 407.897 5.555 0 50 HKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccc(OC)c3)=NN12 6046046 MZRTTYBZJQYLAF-ICSRJNTNSA-N 401.304 5.127 0 50 HKAA COc1ccc(CN(C(=O)c2cccc(Cl)c2)C2CCCC2)cc1OC(C)C 12037379 HPOAZUFWDCYGPC-UHFFFAOYSA-N 401.934 5.721 0 50 HKAA Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(CCC(C)C)CC1 12038639 SWPSJDQHOPWWBF-DEOSSOPVSA-N 414.565 5.169 0 50 HKAA COc1ccccc1NC(=O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169617943 XOEWGIOXIAIDSZ-ZPTXYVIGSA-N 424.544 6.244 0 50 HKAA CC(C)(C)OC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)OCc1ccccc1 222832789 FOMPFMRYPHGRIE-MSOLQXFVSA-N 414.464 5.447 0 50 HKAA COC1(OC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@@H]1[C@H]3C[C@@H](c4ccccc43)[C@H]12 254515155 WKKQGHSXCFJKSR-AJYYTJFJSA-N 406.136 5.164 0 50 HKAA CCOc1cc(C(=O)N[C@H](C)c2nc(-c3ccc(Cl)cc3)c(C)s2)ccn1 1875317738 CBQYKADOVPGFJU-GFCCVEGCSA-N 401.919 5.057 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc2cc(Br)ccc2oc1=O 678048 WSOYAJCWEOJIBC-UHFFFAOYSA-N 413.054 5.115 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=O)c4cccc(Br)c4)ccc3o2)cc1 868379 NAFTXOHYPMLURF-UHFFFAOYSA-N 421.294 6.072 0 50 HKAA Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)Oc3ccc(Cl)c(C)c3)cc2)cc1 1136215 WWDLWJFVSVCFRC-UHFFFAOYSA-N 414.910 5.150 0 50 HKAA CCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4)ccc3o2)cc1 1172781 HAYPUZXINWIHCR-UHFFFAOYSA-N 401.491 5.184 0 50 HKAA CCc1ccc(-c2nc(Nc3ccc(Br)cc3)sc2CC(=O)O)cc1 1175007 JIKRPDGSKGTZOT-UHFFFAOYSA-N 417.328 5.506 0 50 HKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(OCc2ccccc2)c1 1206909 BKOOXXSVTINKSW-UHFFFAOYSA-N 421.456 5.721 0 50 HKAA COc1ccc(OC)c(NP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)c1 1868150 FMAXSALERUJNJU-UHFFFAOYSA-N 413.410 5.999 0 50 HKAA CC(C)NC(=O)c1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccccc12 2876166 QDHMSYXKYIAYSY-UHFFFAOYSA-N 409.489 5.292 0 50 HKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)NC12CC3CC(CC(C3)C1)C2 4174014 DEAQWKMUIFQHOD-UHFFFAOYSA-N 412.965 5.292 0 50 HKAA COc1ccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)cc1 4708374 FQNCWRRBVQJOAN-UHFFFAOYSA-N 414.296 5.491 0 50 HKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 4837368 DVLRIAZXCQAXAA-UKILVPOCSA-N 418.924 6.289 0 50 HKAA c1ccc(CO[C@@H](c2ccccc2)c2nc3ccccc3n2Cc2ccccc2)cc1 12376628 NLMHLSPUKKDDNP-MHZLTWQESA-N 404.513 6.391 0 50 HKAA c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c3c2CCc2ccccc2-3)cc1 15770422 HRZDXEKRVPHNMC-UHFFFAOYSA-N 410.540 7.063 0 50 HKAA CCc1ccc(-c2cc(C(=O)NCc3cnn(C)c3C)c3cc(Cl)ccc3n2)s1 17094244 JRFDYKPTDLSXJK-UHFFFAOYSA-N 424.957 5.151 0 50 HKAA CC(C)Oc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(F)cc2)cc1 245329439 YURJFRWSWCBWMJ-ZCYQVOJMSA-N 402.469 5.855 0 50 HKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)N(C)N=O)CC[C@H]32)C1 257347660 OSEUSDPKNGVSLT-KHCOFSGDSA-N 404.595 5.579 0 50 HKAA c1ccc(CCOc2cc(-c3csc4ccccc34)cc3c2OCCNC3)nc1 299786724 PTGSYGHBULJIKB-UHFFFAOYSA-N 402.519 5.067 0 50 HKAA Cc1cc(Br)ccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1C 1776004710 YVENRHITHVCMKV-UHFFFAOYSA-N 409.132 5.174 0 50 HKAA CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(F)c3)C(=O)[C@H]12 637586 JTQAZSMXECMIMP-LQDNNDEMSA-N 417.867 5.050 0 50 HKAA O=C(Nc1ccc(Cn2cccn2)cc1)c1cccc(COc2ccccc2Cl)c1 651363 NYQBSZLLVVFXEH-UHFFFAOYSA-N 417.896 5.416 0 50 HKAA COc1ccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccc(C)cc2)cc1 1225505 JKWZSDOJMHSMCV-PXLXIMEGSA-N 420.896 5.067 0 50 HKAA CC(C)(C)C(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770962 JHZZFBPDOFYVRR-UHFFFAOYSA-N 424.802 6.084 0 50 HKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccccc3Br)cc12 2211574 FCYFMYUTLAYUBZ-UHFFFAOYSA-N 412.312 5.410 0 50 HKAA aggregator O=C(NCc1cc2cc(Cl)ccc2[nH]1)c1ccc(COc2ccccc2Cl)o1 2755081 OXXFZRHMCXOVOS-UHFFFAOYSA-N 415.276 5.577 0 50 HKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(OC(=O)c2ccccc2F)c1 2989903 DDLRWKLUZHGWNL-DEDYPNTBSA-N 421.811 5.043 0 50 HKAA Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NC2CCCCCCC2)cc1C 4649026 ONUVAUJITHSVLI-JWGURIENSA-N 410.583 5.365 0 50 HKAA CCOc1ccc(NC(=O)c2c(NC(=O)c3ccccc3F)sc3c2CCC3)cc1 8589794 POUUXVZMSUAHOE-UHFFFAOYSA-N 424.497 5.279 0 50 HKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CO2 253614844 GMBQZIIUCVWOCD-MUKVJLAESA-N 416.646 5.794 0 50 HKAA CCn1c2ccccc2c2cc(NC(=O)CSc3ccc4ccccc4n3)ccc21 334160642 JEHCXWYFKSVQIW-UHFFFAOYSA-N 411.530 6.093 0 50 HKAA O=C(OCc1nc(Cc2ccc(F)cc2)no1)C1(CC2CCCCC2)CCCCC1 1875343228 GKRWWAIXSGZBRM-UHFFFAOYSA-N 414.521 5.764 0 50 HKAA Cc1c(C(=O)Nc2ccc3c(c2)C2(CCCCC2)C(=O)N3)c(Cl)nc2ccccc12 1875388197 QCOWXSHAORIQNT-UHFFFAOYSA-N 419.912 5.603 0 50 HKAA O=C(COc1ccc2ccccc2c1Br)Nc1cccc2ccccc12 1087133 WKGPTGYZUWOFAJ-UHFFFAOYSA-N 406.279 5.773 0 50 HKAA Cc1cc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc(C)c1Br 1159883 XPVWJGOPJRZTDY-UHFFFAOYSA-N 403.103 5.390 0 50 HKAA O=C(Nc1ccc(Br)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 1179151 JCTKBEXUMVGULL-UHFFFAOYSA-N 418.294 5.554 0 50 HKAA CCCc1sc(NC(=O)c2cccnc2)nc1-c1ccc(Br)cc1 1186314 BEAUCQODLBTUMK-UHFFFAOYSA-N 402.317 5.172 0 50 HKAA O=C([C@@H](Sc1ccccc1)c1ccccc1)N1CCN(c2ccc(Cl)cc2)CC1 1200842 ZTDFCTXLTILJAS-QHCPKHFHSA-N 422.981 5.522 0 50 HKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)c1ccco1 1212304 OTOPGKPXYBHQIQ-UHFFFAOYSA-N 406.825 5.698 0 50 HKAA Nc1ccc(Sc2ccc(N)c(C(=O)c3ccccc3)c2)cc1C(=O)c1ccccc1 2820001 IADBMCZSUQBOFN-UHFFFAOYSA-N 424.525 5.464 0 50 HKAA CCCOc1c(Cl)cc(C(=O)Nc2cccc(Cl)c2Cl)cc1OCC 2865942 FTSIRWWRKHXWOY-UHFFFAOYSA-N 402.705 6.087 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(C(F)(F)F)cc2Cl)c(Cl)c1 2885175 ZXYMGZGNHBBASX-UHFFFAOYSA-N 407.244 5.447 0 50 HKAA O=C(NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccccc1Cl 2951009 DDRISYCAPOIVJL-UHFFFAOYSA-N 408.354 5.111 0 50 HKAA CC(C)CCOc1ccc(NC(=S)Nc2ccc(OCCC(C)C)cc2)cc1 4217571 BWBONKHPVHMQHE-UHFFFAOYSA-N 400.588 6.345 0 50 HKAA world COc1ccc(-c2cc(=O)oc3cc(OC(=O)C4CCCCC4)c(Cl)cc23)cc1 4803357 FNFNFGHMBJQGJY-UHFFFAOYSA-N 412.869 5.608 0 50 HKAA biogenic c1ccc(CCN(Cc2ccccc2)Cc2ccc(OCc3ccccc3)cc2)cc1 19809373 LUVQUAIWOYNDQA-UHFFFAOYSA-N 407.557 6.511 0 50 HKAA COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)c1 20616125 UCVYVWUAVDJOAT-UHFFFAOYSA-N 413.399 5.432 0 50 HKAA O=C(Nc1c(F)cc(F)cc1Br)C1c2ccccc2Oc2ccccc21 1056571 KAAVVHHDBYVBKS-UHFFFAOYSA-N 416.221 5.604 0 50 HKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc2ccccc12 1156558 AYOCKSJVDTVQBX-UHFFFAOYSA-N 409.308 5.978 0 50 HKAA c1ccc(CSc2nnc3c(n2)O[C@@H](c2ccsc2)Nc2ccccc2-3)cc1 1159715 JPCGMTQLSUNOCU-IBGZPJMESA-N 404.520 5.396 0 50 HKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)c(Cl)c4)ccc3o2)cc1 1172677 JIJGDLKBZCPQJO-UHFFFAOYSA-N 413.260 6.063 0 50 HKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Oc3ccc(C)c(C)c3)c2c1 2079320 VPZSZHSNXGXCRV-UHFFFAOYSA-N 401.893 6.700 0 50 HKAA CC[C@@H](OC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(C)cc12)C(=O)c1ccccc1 2079481 DTKNGSYXYKEWTM-AREMUKBSSA-N 423.512 6.337 0 50 HKAA O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)nn1-c1ccc(F)c(Cl)c1 2541891 JLUDXPOYOGWEES-UHFFFAOYSA-N 403.599 5.476 0 50 HKAA CCCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 2869227 YRVCCYARCIEFAT-UHFFFAOYSA-N 422.912 6.024 0 50 HKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 2870585 XYEQWDNGQUAEHP-UHFFFAOYSA-N 412.717 5.296 0 50 HKAA CCOc1ccccc1NC(=O)Cc1c(OC)ccc2cc(Br)ccc12 2887569 GHTWMCPQWHEURQ-UHFFFAOYSA-N 414.299 5.191 0 50 HKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 4906290 LAHAMYHBEHFEST-NZQKXSOJSA-N 408.860 5.730 0 50 HKAA O=C(Nc1ccc(N2CCC(NCc3cccc(Cl)c3)CC2)cc1)C1CCCC1 11839268 YUQYVLYIMLDOTA-UHFFFAOYSA-N 411.977 5.227 0 50 HKAA COc1c(Cl)cc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1Cl 12354266 DCDSZRDBOYAQNL-UHFFFAOYSA-N 414.248 5.458 0 50 HKAA CSc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cc(F)ccc2F)cn1 15064812 DEQNDSQAMDMTTN-QFIPXVFZSA-N 422.504 5.106 0 50 HKAA Cc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1 17135391 HRFFIZVZDBARHN-UHFFFAOYSA-N 402.502 5.081 0 50 HKAA CC(C)(C)Sc1nnc(SC(C)(C)C)c2c(SC(C)(C)C)nnc(O)c12 17191385 DVZVUHCEXHTZEB-UHFFFAOYSA-N 412.650 5.797 0 50 HKAA CCOc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cn(CC)nc2C)cc1 19731851 UYTIAFXIQSTCNY-SANMLTNESA-N 414.553 5.239 0 50 HKAA CC(=O)O[C@@H]1CCc2c(ccc3c2CC[C@@]2(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]32)C1 230045763 KREGYMYHIDTTHK-XEKHSVABSA-N 424.669 7.262 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253480017 UKRMXWMCDFUMQY-VRLGDCNCSA-N 412.702 8.233 0 50 HKAA 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 253497603 WQLVFSAGQJTQCK-IEYGKPMNSA-N 414.630 5.714 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1c(Cl)cc(Cl)c2cccnc12 641033 WGPAPVCWPGVNGD-UHFFFAOYSA-N 402.064 6.459 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(OC)c2)cc1 856885 VVPCVVZIXRJYPS-UHFFFAOYSA-N 419.521 5.068 0 50 HKAA biogenic C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1 974361 BSTAFHLHVCQSSP-VXGBXAGGSA-N 424.904 5.149 0 50 HKAA CCc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1 989575 QTEVNBIPRFWHSP-UHFFFAOYSA-N 411.255 5.665 0 50 HKAA O=C(Nc1cccc(NC(=O)c2ccc3ccccc3c2)c1)c1cccc(Cl)c1 1211096 FOKLFLBXMQIZJM-UHFFFAOYSA-N 400.865 5.998 0 50 HKAA O=C(N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 2973657 KXSPTJHVEPAEGR-AWEZNQCLSA-N 412.531 5.532 0 50 HKAA Cc1ccc(C(=O)c2sc3nc(C(C)(C)C)cc(-c4ccccc4)c3c2N)cc1C 4959751 UZFAPGNZEKMFBH-UHFFFAOYSA-N 414.574 6.691 0 50 HKAA O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12441378 NDOUFSPARLBLDU-XMMPIXPASA-N 422.887 5.660 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2F)cc1 25782250 GUHSLWYYAGMEFA-FYYLOGMGSA-N 408.860 5.730 0 50 HKAA C[C@H](CCCc1ccccc1)Oc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21 44123970 RXJCVDBFPSUUTQ-ZPMCFJSWSA-N 408.538 5.806 0 50 HKAA CCC(=O)N1N=C(c2ccc(CC)cc2)C[C@@H]1c1cc2cccc(OC)c2nc1Cl 170612651 KDVXNMGVBOVOAA-HXUWFJFHSA-N 421.928 5.547 0 50 HKAA O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 953089610 DIRAGWDYMRIDIO-UHFFFAOYSA-N 412.577 5.360 0 50 HKAA in-vitro CC(=O)Nc1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 728444 RZRPAYMPQRKYAV-UHFFFAOYSA-N 404.253 5.168 0 50 HKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cncc(Br)c1 1109595 JSVFEFNCLGZKKY-UHFFFAOYSA-N 403.663 5.542 0 50 HKAA Cc1ccc2cccc(OCc3ccc(S(=O)(=O)Cc4ccccc4)cc3)c2n1 1125341 AVVXKMCYCUMQMO-UHFFFAOYSA-N 403.503 5.096 0 50 HKAA CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)OC)c(C)oc3c3ccccc23)cc1 1166743 QFHBVHZGRXJOOW-UHFFFAOYSA-N 423.490 5.044 0 50 HKAA CC(C)NCCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3nc12 1760721 BRNWYCOPJNWIMK-UHFFFAOYSA-N 411.347 5.107 0 50 HKAA CCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2199546 COKFWWHTGFJQRL-UHFFFAOYSA-N 409.298 5.555 0 50 HKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C 3872668 ZPACYDRSPFRDHO-ROBAGEODSA-N 400.647 8.422 0 50 HKAA investigational Cc1ccn2cc(-c3cccc(NC(=O)c4sc(-c5ccccc5)nc4C)c3)nc2c1 13773936 MTGDFJXMSWUXNU-UHFFFAOYSA-N 424.529 5.994 0 50 HKAA CCN1CCC(N2CCOc3c(cc(-c4csc5ccccc45)cc3OC)C2)CC1 14971458 GROFNXLGASARCP-UHFFFAOYSA-N 422.594 5.256 0 50 HKAA Cc1ccccc1-c1cccc(CN2CCOc3c(O)cc(-c4ccccn4)cc3C2)c1 14994840 PTYZUMXVWQLFMX-UHFFFAOYSA-N 422.528 5.824 0 50 HKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4cccc(Cl)c4)c3n2)cc1C 20603136 CBASDRGVCIHFHL-UHFFFAOYSA-N 411.883 6.663 0 50 HKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc2ccccc2oc1=O 109428186 SPUWZYPJLNARHJ-UHFFFAOYSA-N 414.442 5.028 0 50 HKAA 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 253613275 DSVYQBSADVVKNY-SHIQLYMOSA-N 400.691 7.733 0 50 HKAA FC(F)(F)Sc1ccc(-c2nc(-c3ccc(Oc4ncccn4)cc3)no2)cc1 2325878272 JSBSPXLZUATDTN-UHFFFAOYSA-N 416.384 5.598 0 50 HKAA CCCc1ccc(OCc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc2)cc1 659178 OCQYUZGJGZLKED-UHFFFAOYSA-N 402.494 5.429 0 50 HKAA Cc1cc(C)cc(Oc2coc3cc(O[C@H](C)C(=O)OCC(C)C)ccc3c2=O)c1 702215 JGRYRRORDDNRHJ-QGZVFWFLSA-N 410.466 5.169 0 50 HKAA Nc1c(C(=O)c2ccc(Br)cc2)sc2nccc(Nc3ccccc3)c12 755113 RRQNYIUUEYVRJB-UHFFFAOYSA-N 424.323 5.616 0 50 HKAA C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NC1CCCCC1 900953 NQGRTQLIGHCIQX-CYBMUJFWSA-N 409.477 5.092 0 50 HKAA CCOC(=O)c1cnc2c(Cl)cc(Cl)cc2c1Nc1cc(C(=O)O)ccc1C 951961 KKZZONKTTJESIO-UHFFFAOYSA-N 419.264 5.469 0 50 HKAA COc1ccccc1C(=O)NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 970234 NQRDCKYGFHPVJS-UHFFFAOYSA-N 414.505 5.036 0 50 HKAA biogenic,in-vitro CC(=O)c1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c1 1059650 QAIWBXZBVXWVPW-UHFFFAOYSA-N 407.775 6.074 0 50 HKAA COc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1NC(=O)C(C)C 1077699 QQXPWOCURMYHPJ-UHFFFAOYSA-N 418.493 5.121 0 50 HKAA CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1cccs1 1149905 NAXHNWBVIBYQBG-UHFFFAOYSA-N 413.355 5.064 0 50 HKAA COc1cc(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc(OC)c1OC 1208978 SCLJOZFUHMINNW-UHFFFAOYSA-N 418.449 5.081 0 50 HKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc(OC(F)(F)F)cc1 1218585 FTHXELBMISFWNH-XNWCZRBMSA-N 416.193 5.008 0 50 HKAA O=C(COc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)c1ccc2ccccc2c1 1902740 PZZCZGVQMJZZQO-UHFFFAOYSA-N 418.876 5.740 0 50 HKAA COc1cc(Br)cc2c1O[C@]1(C=C2)c2ccccc2-c2ccccc2N1C 2493361 HTYJQGWFOJZVGE-HSZRJFAPSA-N 420.306 5.833 0 50 HKAA CC(C)OC(=O)C(c1ccc(Br)cc1)c1ccc(Br)cc1 2896634 AIFKDYKIZBFESN-UHFFFAOYSA-N 412.121 5.295 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccccc4C)ccc3o2)cc1 2979418 OCEFUMQTUFKDEQ-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccc(F)cc2)on1 9597804 QMOXKLMONJFHHC-UHFFFAOYSA-N 424.863 5.248 0 50 HKAA Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@H]2c1ccc(OCCN2CCCC2)cc1 11680893 GXESHMAMLJKROZ-IXCJQBJRSA-N 413.561 5.729 0 50 HKAA Cc1ncc(CN2CCC[C@@H](C(=O)Nc3cccc(-c4ccc(F)cc4)c3)C2)s1 11816755 JPGMMQBZPNCMNE-LJQANCHMSA-N 409.530 5.108 0 50 HKAA COc1ccc(CN2C(=O)CC[C@@H]3CN(CCC4=C(C)CCCC4(C)C)CC[C@@H]32)cc1 12150209 CRGLUKXLFIFYGA-RDGATRHJSA-N 424.629 5.425 0 50 HKAA Cc1ccsc1C(=O)N(C)CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1 12580970 NMKPILOGGVRZRU-UHFFFAOYSA-N 424.532 5.102 0 50 HKAA Cc1c(C(=O)N(C)C(C)C)sc2ncnc(NCc3cc4ccccc4s3)c12 14990705 FVIXDRXZDYPEBQ-UHFFFAOYSA-N 410.568 5.307 0 50 HKAA O=C(NC[C@@H]1CCCN(Cc2ccc(-c3ccccc3Cl)o2)C1)c1cccs1 77555920 SSLGZKOZUXOPBQ-INIZCTEOSA-N 414.958 5.304 0 50 HKAA O=C(N[C@@H](c1ccccc1)c1ccncc1)c1ccc(-c2cc(F)c(F)c(F)c2)cc1 170640097 XNLVJHUWZUTWNT-DEOSSOPVSA-N 418.418 5.685 0 50 HKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)CCc1ccccc1 888090688 OALHJLCNPXBBCX-PIZZNKLWSA-N 417.637 6.569 0 50 HKAA CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 1181360 YOMMUTZZRAYWCX-UHFFFAOYSA-N 417.534 5.219 0 50 HKAA CCOC(=O)C1=C(Nc2ccc(C)cc2)C=C(C)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 1233159 UJADVRXWVUZLCB-DHIUTWEWSA-N 419.521 5.147 0 50 HKAA Cc1ccc(C(C)C)c(OC(=O)COc2ccc3ccccc3c2Br)c1 2134626 SFGUOCQNGYYXPB-UHFFFAOYSA-N 413.311 6.019 0 50 HKAA O=C(Cc1cccc2ccccc12)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 2851572 BTAJYZYHDLOLTG-UHFFFAOYSA-N 405.453 5.794 0 50 HKAA aggregator Cc1ccc(NC(=O)c2cc3cc(Cc4ccccc4Cl)ccc3oc2=O)cc1 2871663 DQDAJNOUPSTSCC-UHFFFAOYSA-N 403.865 5.598 0 50 HKAA O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 2923692 WAOVTTBSVLAYAA-CQSZACIVSA-N 412.531 5.532 0 50 HKAA CC1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2Cl)CC1 4810895 FAFZCMXALGQJSI-UHFFFAOYSA-N 407.739 5.591 0 50 HKAA COc1cccc(CCC(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)c2)c1 11874149 KGNAEGBJPGEHMR-NDEPHWFRSA-N 424.544 5.592 0 50 HKAA CC[C@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc([C@H](C)CC)cc1 13320489 VHNTXIKVHRSWRV-ACJLOTCBSA-N 412.883 7.145 0 50 HKAA Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1CN1CCC[C@H](c2ccccc2)C1 15065420 HSZOAVNPTHNQRH-KRWDZBQOSA-N 410.901 5.412 0 50 HKAA 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 25552525 PUGBZUWUTZUUCP-AZDQDNTNSA-N 400.691 7.635 0 50 HKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 25782682 RVCJUPSBJKYDQG-JXFKEZNVSA-N 419.308 6.436 0 50 HKAA C[C@@H](CN(C)C)Oc1ccc(/C(=C(\c2ccccc2)[N+](=O)[O-])c2ccccc2)cc1 95918092 VOTIBLWBMGUNCK-ZFZZVZNFSA-N 402.494 5.209 0 50 HKAA Cc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)c1 101360493 MNRJSTJHKFIQKZ-KEKSMWEKSA-N 417.508 5.419 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2OCC)cc1 248378224 IWZMOHJGSVNWQJ-OZXSUGGESA-N 414.505 5.726 0 50 HKAA O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCN(c2ccc(F)cc2)CC1 652162 TWDDZRIWVRAESU-UHFFFAOYSA-N 411.480 5.003 0 50 HKAA CCOC(=O)c1sc(NC(=O)c2ccc(C)cc2)c(C(=O)Nc2ccccc2)c1C 660886 NHRDNHKCUBPEAF-UHFFFAOYSA-N 422.506 5.046 0 50 HKAA CCOC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1NC(=O)[C@@H]1CCCO1 663113 KBQUOCWFHYAPFZ-AWEZNQCLSA-N 414.310 5.016 0 50 HKAA O=C(Nc1c(C(=O)Nc2ccc(Cl)cc2)cnn1-c1ccccc1)c1cccs1 727197 XEVOPCNFFCSSHZ-UHFFFAOYSA-N 422.897 5.092 0 50 HKAA CCN(CC)c1ccc(Nc2nc(-c3sc(NC(C)=O)nc3C)cs2)cc1 853360 HHQSMFLIIJOTLT-UHFFFAOYSA-N 401.561 5.123 0 50 HKAA O=C(O)c1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1 1071982 WCDGAMMJLZDUAT-UHFFFAOYSA-N 421.884 5.079 0 50 HKAA aggregator CCOc1cc([C@H]2CC(=O)Nc3cc(C)c(C)cc32)cc(Br)c1OCC 1152051 FFQCALUYWJWWPH-OAHLLOKOSA-N 418.331 5.337 0 50 HKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3o2)c1)c1cccc2ccccc12 1178471 MUBWVQPCNNEAMQ-UHFFFAOYSA-N 423.497 5.775 0 50 HKAA S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCCC1 1191625 FPISZFINNAJRPK-UHFFFAOYSA-N 424.573 6.147 0 50 HKAA Cn1c(SCCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1900341 HXNWIOIJTCQNRT-UHFFFAOYSA-N 402.563 5.150 0 50 HKAA biogenic COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c1c(C)nn2-c1ccccc1 2733724 RHZXUKYHMWAMHT-UHFFFAOYSA-N 412.276 5.489 0 50 HKAA COC(=O)c1c(NC(=O)c2c(F)cccc2Cl)sc2c1CC[C@H](C(C)(C)C)C2 2777240 NTAXMXXAWKYCMK-NSHDSACASA-N 423.937 5.731 0 50 HKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cccc(OC(C)C)c1 2872176 PMFAREVDAWVGJK-UHFFFAOYSA-N 402.519 6.311 0 50 HKAA Cc1ccc(-c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccccc3)o2)cc1 2905263 RDLPYVUOZDARQO-UHFFFAOYSA-N 418.518 5.403 0 50 HKAA Cc1ccc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(F)c4)c3)oc2c1 2982692 VWWAJZIZUJAVKQ-UHFFFAOYSA-N 419.481 5.378 0 50 HKAA CCCC[C@H](CC)COC(=O)CCCCCCCC(=O)OC[C@@H](CC)CCCC 3875707 ZDWGXBPVPXVXMQ-GOTSBHOMSA-N 412.655 7.236 0 50 HKAA CCN(CC)c1ccc(C(=O)Nc2ccc3nc(N(CC)CC)cc(C)c3c2)cc1 4734163 UZLVWFBPDXMRGC-UHFFFAOYSA-N 404.558 5.488 0 50 HKAA COc1ccc(C)cc1-n1c(S)nnc1CSCc1ccc(F)cc1Cl 6400543 QDGNTQHFSGXYBH-UHFFFAOYSA-N 409.939 5.099 0 50 HKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1ccc3ccccc3c1)CC2 12042319 UEOWGHJRSRMEDM-VWLOTQADSA-N 402.582 5.449 0 50 HKAA COP(=O)(OC)[C@H](Nc1ccc(C(C)C)cc1)c1ccc(Br)cc1 22017875 UXVWINAHGMIFIX-SFHVURJKSA-N 412.264 6.169 0 50 HKAA COc1cccc(NC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)c1 22310432 LNONRQOIGQFUDP-UHFFFAOYSA-N 411.417 5.411 0 50 HKAA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1 38306716 IKSAIBRTZFZGMG-AYDOMQLQSA-N 408.586 5.098 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cccc(OC)c2O[C@H]3c2ccccc2Cl)cc1 245253855 HRPPGUPDUYCTRY-URXFXBBRSA-N 420.896 5.600 0 50 HKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC=CC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 254393570 IZPGPXVZTJYAGW-XIYBFRMXSA-N 408.714 8.974 0 50 HKAA CC(=O)O[C@H](C)[C@@H]1[C@H](OC(C)=O)C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257348800 IZBSXDTURZCMRK-AVLLUPJMSA-N 404.591 5.529 0 50 HKAA COC(=O)[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257349346 NMYROXPSKHHTLY-FFSMIRSHSA-N 402.575 5.306 0 50 HKAA COc1ccccc1-c1ccnc(NCc2ccc(-n3cnc4ccccc43)cc2)n1 2325875299 MRGLSAIQWQAQKP-UHFFFAOYSA-N 407.477 5.103 0 50 HKAA O=C(NC(=S)Nc1ccc(Cc2ccncc2)cc1)c1cccc(Cl)c1Cl 1143492 KUTZVHZSVHVWFV-UHFFFAOYSA-N 416.333 5.106 0 50 HKAA Cc1ccc(-c2csc3ncn(Cc4c(Cl)cccc4Cl)c(=O)c23)cc1C 1778494 GSDCQWUCWJCKRY-UHFFFAOYSA-N 415.345 6.097 0 50 HKAA Cc1ccc2c(Cl)c(C(=O)NCCC(c3ccccc3)c3ccccc3)sc2c1 2736941 IPZMJWAEWQBXGU-UHFFFAOYSA-N 419.977 6.815 0 50 HKAA O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Oc2ccccc2)cc1 2817826 DFCMQNJBQNIEHU-UHFFFAOYSA-N 402.475 5.973 0 50 HKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c(Cl)c1 2850952 WLPCCKHZJPNPRZ-UHFFFAOYSA-N 406.825 5.438 0 50 HKAA COc1ccc(-c2ccc(C(=O)Nc3cccc(Br)c3)o2)cc1Cl 4542872 KCZPYQBMFPJPCU-UHFFFAOYSA-N 406.663 5.623 0 50 HKAA CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1 4688076 UVJOKFAAHJYCMH-UHFFFAOYSA-N 419.956 5.401 0 50 HKAA CC(C)(c1ccccc1)c1ccc(OCCNC(=O)COc2ccc(Cl)cc2)cc1 4761274 GEPPLWDNDKCNKZ-UHFFFAOYSA-N 423.940 5.240 0 50 HKAA CCOC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc(C)c1-c1ccccc1 6401956 AONWQQRQTOPFCM-UHFFFAOYSA-N 423.534 5.940 0 50 HKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C/C=C/c3ccco3)C2)cc1Cl 12573986 PSIAJRNSCZFTGH-ZVVFDCPKSA-N 402.922 5.086 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](c1cccs1)O2 13036348 UEPOEYRNQWQBCY-RDTXWAMCSA-N 417.353 5.814 0 50 HKAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC(=O)[C@]12C 25555390 HEBSTICEHROLMY-VRZLJCHHSA-N 416.602 5.373 0 50 HKAA CCC[C@H]1Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc(OC)c(OC)c3)=NN21 25559226 BRGNUEDQCNLUQT-FXAWDEMLSA-N 421.324 5.680 0 50 HKAA COCCN1CCOc2c(O)cc(-c3ccc4sc5ccccc5c4c3)cc2C1 67896504 MVEPTRKSJYNBCB-UHFFFAOYSA-N 405.519 5.268 0 50 HKAA CCOc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3cccnc3)C[C@@H]21 169685678 CZRHEJYNSYDFIT-REWPJTCUSA-N 405.885 5.376 0 50 HKAA CCCCCCCCCCCCc1cc(Br)cc(Br)c1 220052136 LBSQLYHNNHYVBN-UHFFFAOYSA-N 404.230 7.675 0 50 HKAA in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257348626 HKHHYUSFWJROEJ-VRHOIBIHSA-N 404.679 6.584 0 50 HKAA O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305423 DHTVFGOBFZFJAV-DOTOQJQBSA-N 416.365 6.182 0 50 HKAA CCOC(=O)c1c(NC(=O)[C@H]2[C@@H](C=C(Cl)Cl)C2(C)C)sc2c1CCCC2 829053 TYKVLOHYIJSXSZ-IAQYHMDHSA-N 416.370 5.333 0 50 HKAA Cc1cc(OC(F)F)ccc1NC(=O)c1cccc(Cn2nc(C)c(Cl)c2C)c1 1069222 SWHPJPFTDHUMLX-UHFFFAOYSA-N 419.859 5.364 0 50 HKAA COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 1200618 KCUXCSXYULSHJF-UHFFFAOYSA-N 416.864 5.594 0 50 HKAA CCCCOc1ccc(-c2cc(C(=O)NCc3cccs3)c3ccccc3n2)cc1 2103198 BYTJLJHRCNFNAH-UHFFFAOYSA-N 416.546 6.072 0 50 HKAA Cc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCCC2)c(Cl)c1 2865881 QNQOIYCGIBBQFW-UHFFFAOYSA-N 422.381 5.419 0 50 HKAA CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2 2945953 VGBNSUPTEBWWFR-UHFFFAOYSA-N 406.507 5.140 0 50 HKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C(C)C)cc4)c3)nc2c1 2987624 SIKAKHOJBJWIKB-UHFFFAOYSA-N 404.897 6.832 0 50 HKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 2995720 BWZWLGFCAMUTTN-UHFFFAOYSA-N 406.869 6.189 0 50 HKAA C(=C/c1ccc2c(c1)OCO2)\C1=NN(c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C1 4600049 SLFXGUYWPSUYAE-VHTFYLNKSA-N 412.445 5.165 0 50 HKAA Fc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 4897882 AMLAQUNXECBGFK-IFMALSPDSA-N 413.279 6.375 0 50 HKAA 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@@]21C 5976902 CZDKQKOAHAICSF-JSAMMMMSSA-N 402.663 6.360 0 50 HKAA endogenous,in-man CC(C)Cn1c(=O)c(CNC(c2ccccc2)c2ccccc2)cc2ccc(F)cc21 11787880 XPBUODQQUKUASN-UHFFFAOYSA-N 414.524 5.676 0 50 HKAA CSc1ccccc1C(=O)N[C@@H](C)c1cnn(-c2cccc3ccccc23)c1C 11818247 LMCFPRXDQRAFJF-INIZCTEOSA-N 401.535 5.547 0 50 HKAA Cc1ccccc1CCC(=O)N1CCC[C@H](CCC(=O)Nc2ccc(F)cc2C)C1 12386699 MQGICBWQUNYWHC-HXUWFJFHSA-N 410.533 5.033 0 50 HKAA COc1ccc([C@H](C)N(C)C(=O)c2csc3nc(-c4cccc(F)c4)cn23)cc1 12432762 OHZDUUUAQHHCLN-AWEZNQCLSA-N 409.486 5.044 0 50 HKAA COc1cc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc(OC)c1 15067882 AYWYSQZEIGUNHP-QGZVFWFLSA-N 401.510 5.202 0 50 HKAA CCCC[Sn](CCCC)(CCCC)c1cncc2ccccc12 196346265 QFIZYTKOCOPTMS-UHFFFAOYSA-N 418.213 6.291 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2F)cc1 248184649 GUHSLWYYAGMEFA-GMAHTHKFSA-N 408.860 5.730 0 50 HKAA 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@]12C 253498001 YMMFNKXZULYSOQ-MTJUZFGLSA-N 420.678 5.554 0 50 HKAA Cc1ccc(N2C(=O)c3ccccc3[C@@H]2c2c(-c3ccccc3)[nH]c3ccccc23)cc1 334163327 OZCJOQFEZHCARO-MUUNZHRXSA-N 414.508 6.893 0 50 HKAA O=C(N[C@H]1CCCc2ccc(C(=O)O)cc21)OCC1c2ccccc2-c2ccccc21 1857779306 CXPZXFSGSNIZAU-DEOSSOPVSA-N 413.473 5.301 0 50 HKAA CC1CCN(S(=O)(=O)c2cccc(-c3csc(-c4ccc(F)cc4)n3)c2)CC1 1857798419 GCMZLJKUUYAHSA-UHFFFAOYSA-N 416.543 5.037 0 50 HKAA O=C(O[C@H]1CCC[C@@H]1Cc1ccc(Cl)cc1)c1cc(C2CC2)nc(C(F)(F)F)c1 1875343192 FTFBLGANZUCDQN-BEFAXECRSA-N 423.862 6.199 0 50 HKAA Cc1ccc2c(c1)[C@@H](OC(=O)[C@H]1CCO[C@@H]1c1cnn(-c3ccccc3F)c1)CCC2 1875343282 GZZQVNCQBWMSTI-WDJPJFJCSA-N 420.484 5.018 0 50 HKAA C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1 716901 QAYPNOUDDNDCLS-ROUUACIJSA-N 401.510 5.887 0 50 HKAA COc1ccc(C(=O)[C@H](C)Oc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 992983 MTCVZVWMOPGSGN-HNNXBMFYSA-N 409.869 5.251 0 50 HKAA CC(C)(C)c1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1 1155108 MRNJGGZBEJJOPO-UHFFFAOYSA-N 406.595 5.789 0 50 HKAA O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 1170350 HXDAQUUVFNNGAU-UHFFFAOYSA-N 418.246 5.366 0 50 HKAA CCOc1cccc(C(=O)Nc2ccc3oc(Cc4ccc(Cl)cc4)nc3c2)c1 1210195 SZZQXRJHADWPAT-UHFFFAOYSA-N 406.869 5.723 0 50 HKAA Cc1ccccc1OCC(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 1211657 ILOBDNIMSYBPNN-UHFFFAOYSA-N 406.869 5.783 0 50 HKAA Cc1ccc(Cn2cnc3scc(-c4ccc(Br)cc4)c3c2=O)cc1 1778510 AMPAXODBKWVDQL-UHFFFAOYSA-N 411.324 5.244 0 50 HKAA O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 2370451 GKGPUCZXROZVOR-UHFFFAOYSA-N 414.508 6.421 0 50 HKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2cccc(OC)c2)s1 2978113 JITJIQMRTFANBE-AWEZNQCLSA-N 412.515 5.283 0 50 HKAA CCOC(=O)c1c(-c2ccccc2)n(Cc2ccccc2)c2ccc(OC(C)=O)cc12 4455967 QYOYCGGXRQDYNU-UHFFFAOYSA-N 413.473 5.459 0 50 HKAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1 4655287 LQWSQQKTZLDGME-HOIWYFOJSA-N 404.550 5.793 0 50 HKAA biogenic,in-vitro Cc1ncsc1CCC(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 14958226 ILNROYRPQCHFHO-JOCHJYFZSA-N 418.562 5.173 0 50 HKAA O=C(Nc1cc(Cl)ccc1Cl)N1CCN(Cc2ccc(F)cc2Cl)CC1 17090865 CZGZYBPILIYLSD-UHFFFAOYSA-N 416.711 5.136 0 50 HKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)cc1 20604667 BACGZQJHAJABLM-UHFFFAOYSA-N 403.429 5.793 0 50 HKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1 23129065 QAPHPDZQAYBJOE-MHZLTWQESA-N 420.516 5.267 0 50 HKAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 100648082 RSKOPIMLZIMXIT-OGCKGYDTSA-N 402.277 5.321 0 50 HKAA CCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 100658322 KESGJSYJMCLFOM-UHFFFAOYSA-N 405.281 5.066 0 50 HKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1OC 248147345 YCKRABWSUMEZIF-RDPSFJRHSA-N 420.896 5.600 0 50 HKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3c[nH]c4ccccc34)CCC[C@@]21C 254392652 WAWPYSHDONJSJL-NLDZOOGBSA-N 414.637 7.091 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@@]12C 257357195 MORIJPBWWVLFCE-YSADKAGSSA-N 400.691 7.779 0 50 HKAA O=C(Nc1ccc(C[C@H](F)C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 1857783396 LKJISGIVIFXDFQ-QFIPXVFZSA-N 405.425 5.013 0 50 HKAA CC[C@@H]1CCCC[C@@H]1C(=O)N[C@@H]1CCC(C)(C)C[C@@H]1CNc1ccc(C(C)=O)cn1 1875336259 AZHOIVNEWDLYOE-PSWRPDDJSA-N 413.606 5.224 0 50 HKAA O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1Cl 726199 VZMQDYBCWOKSNV-UHFFFAOYSA-N 402.064 5.083 0 50 HKAA Cc1ccc(COc2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)cc2)cc1 1114833 FGAQIWFZZIEJTP-UHFFFAOYSA-N 420.553 5.211 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4)c3)nc2c1 1180376 VSYDSUOPBOXEIU-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA O[C@H](Cn1c([C@H]2CC=CCC2)nc2ccccc21)Cn1c2ccccc2c2ccccc21 1300307 IJQJATJKNDZGBS-SFTDATJTSA-N 421.544 6.029 0 50 HKAA CCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccoc1C 2101456 IWHVIYRVVJIWHN-UHFFFAOYSA-N 413.495 5.534 0 50 HKAA Cc1ccc(OCCSc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1 2824493 KTHHCMJVAOWJRQ-UHFFFAOYSA-N 420.947 5.315 0 50 HKAA O=C(N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1Cl 2973659 KXSPTJHVEPAEGR-CQSZACIVSA-N 412.531 5.532 0 50 HKAA Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1[C@@H](C1CCCCC1)O2 4309628 VPCLSNRAGIGHQA-YLJYHZDGSA-N 417.372 5.961 0 50 HKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 5064425 NEBQHIYDDZZXKQ-UHFFFAOYSA-N 422.491 5.087 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 14949405 YOSPKNRGUJUSOO-HXUWFJFHSA-N 423.516 6.324 0 50 HKAA COc1cccc([C@@H]2CCN(Cc3cccc4nccnc34)c3ccccc3S2)c1 15069346 TUMTWIWGRZLEOF-QHCPKHFHSA-N 413.546 5.882 0 50 HKAA CCn1c(S)nnc1-c1cc(-c2ccc(Br)cc2)nc2ccccc12 17088789 SAJJRANJIXTWFH-UHFFFAOYSA-N 411.328 5.231 0 50 HKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(CC)cc2)cc1 856892 PMFRHYULUAJIEK-UHFFFAOYSA-N 417.549 5.621 0 50 HKAA CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1C 1148119 XGUBJQUWKHLPKK-UHFFFAOYSA-N 421.353 5.311 0 50 HKAA COc1ccc(-c2cc(C(=O)NC3CCCCCCC3)c3ccccc3n2)cc1OC 2091784 LLDKELWFIHBGJG-UHFFFAOYSA-N 418.537 5.762 0 50 HKAA O=C(CCSc1ccc(Br)cc1)c1ccc(Br)cc1 2531684 WZGDFDKLLHCAOO-UHFFFAOYSA-N 400.135 5.577 0 50 HKAA CC(C)(c1ccc(Oc2cccc(N)c2)cc1)c1ccc(Oc2cccc(N)c2)cc1 2819990 NYRFBMFAUFUULG-UHFFFAOYSA-N 410.517 6.762 0 50 HKAA Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1 2849389 KOHRBUSITAEBJL-UHFFFAOYSA-N 422.550 5.346 0 50 HKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2850555 JICYWQBTNHQXCK-VIFPVBQESA-N 422.628 5.527 0 50 HKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc3ccccc13)Nc1ccccc1-2 2917171 NPYFSEGPVPBOFA-QFIPXVFZSA-N 414.534 6.087 0 50 HKAA Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 3872945 MPIPASJGOJYODL-SFHVURJKSA-N 416.135 6.455 0 50 HKAA biogenic,world COc1cc2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc2cc1Cl 4820405 IEPKYDXAGBUYCF-UHFFFAOYSA-N 411.310 5.408 0 50 HKAA c1ccc2c(c1)-c1ccccc1C2(c1ccc(N2N=N2)cc1)c1ccc(N2N=N2)cc1 4991636 VQULRPNCAVUTKG-UHFFFAOYSA-N 400.445 6.254 0 50 HKAA COc1ccc(C2c3c(c4ccccc4oc3=O)Oc3c2c(=O)oc2ccccc32)cc1 9007650 ZZOKPCDDXOZCJN-UHFFFAOYSA-N 424.408 5.194 0 50 HKAA Cc1nn(C(C)C)c(C)c1CN[C@H](C)c1cnn(-c2cccc3ccccc23)c1C 12456066 PKXSILJRENCOTL-QGZVFWFLSA-N 401.558 5.579 0 50 HKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)Cn1c(-c2ccccc2)[n+](C)c2ccccc21 12524094 XKNDOQYVKIKTTR-IZIIKQMZSA-N 405.562 5.137 0 50 HKAA Cc1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(-c4ccccc4)c3s2)c1 20606887 SCPKVBZWPFBBSU-UHFFFAOYSA-N 401.413 5.667 0 50 HKAA COc1ccc(Nc2nc(C(=O)N3CCCCC[C@H]3c3ccncc3)cs2)cc1 170636262 QLYCZPHMNPIZNG-FQEVSTJZSA-N 408.527 5.048 0 50 HKAA C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21 1534206533 BHKVSOQUPYXVRZ-AWEZNQCLSA-N 409.424 5.536 0 50 HKAA C[C@H]1CC[C@H](CNC(=O)c2cc(-c3c[nH]c4nccc-4c3)ccn2)Cc2ccccc21 1875352527 KJRMOQISLBAAFX-ROUUACIJSA-N 410.521 5.063 0 50 HKAA CCC[C@@H](N[C@H]1CCc2cn(C(C)C)nc2C1)c1ccc(Oc2ccccc2)cc1 2325822162 GSGNMORIIOLSHJ-WIOPSUGQSA-N 403.570 6.245 0 50 HKAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1sc2ccccc2c1Cl 755338 JXIKTIIILGHUJA-UHFFFAOYSA-N 405.866 6.010 0 50 HKAA C[C@@H](Cc1ccccc1)NCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21 825333 MSXWFYBNKMNHSE-INIZCTEOSA-N 408.954 5.690 0 50 HKAA CCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)cc1 992945 NBJORPICFXUSDK-UHFFFAOYSA-N 411.457 5.340 0 50 HKAA CCCc1cc(=O)oc2cc(O[C@H](C(=O)OCC)c3ccccc3)c(Cl)cc12 1152512 SWKDQPHCKQHXTA-NRFANRHFSA-N 400.858 5.082 0 50 HKAA Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 1158708 AJKASMZXSCRBMI-UHFFFAOYSA-N 424.850 5.158 0 50 HKAA Cc1cc(Br)cc(C)c1NC(=S)NC(=O)c1oc2ccccc2c1C 1175665 YMCTVRWITPSILA-UHFFFAOYSA-N 417.328 5.247 0 50 HKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cc(Cl)ccc1Cl 1213448 LOHJOEUACNMPBN-UHFFFAOYSA-N 416.091 6.516 0 50 HKAA C(=C/c1ccccc1)\CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1 2283173 MNWYHTQLSDOVIC-JXMROGBWSA-N 413.502 5.469 0 50 HKAA CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCC4=CCCCC4)ccc32)cc1 2926292 AZHNVOMDNWDNKE-UHFFFAOYSA-N 403.526 5.353 0 50 HKAA Cc1c(C(C)(C)C)cc(C(C)(C)C)c(OC(=O)Nc2ccccc2)c1Br 2973411 SQONAXDNSGZADH-UHFFFAOYSA-N 418.375 6.963 0 50 HKAA CCC(=O)N(CCCOC)Cc1cc2ccc(SC)cc2nc1-c1cccc(C)c1 12161130 LVOOQGUSUZEUHX-UHFFFAOYSA-N 422.594 5.707 0 50 HKAA Cc1ccc(C)c(NC(=S)Nc2ccn(Cc3ccc(Cl)c(Cl)c3)n2)c1 13330368 ANJVVTGRHOWYQU-UHFFFAOYSA-N 405.354 5.664 0 50 HKAA Clc1ccccc1CCNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3 20905613 QLGUTUNGYODSPA-UHFFFAOYSA-N 422.937 5.678 0 50 HKAA Clc1cc2c(cc1[C@H]1CCN(Cc3cccnc3)c3ccccc3S1)OCO2 23478575 UPLPRNQCQDDTNA-OAQYLSRUSA-N 410.926 5.707 0 50 HKAA CCCCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@H]1C)Nc1ccccc1-2 245226531 ARMZDRAAYLROFH-KGVIQGDOSA-N 424.614 6.334 0 50 HKAA C[C@@H]1Oc2ccccc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 253471337 PUPUJSFSCFRYOR-CCLHPLFOSA-N 405.497 6.252 0 50 HKAA CN(C(=O)[C@@H]1C=CCCC1)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 2325817614 GUAAZRSDFHSFQU-QSAZIKIQSA-N 414.376 6.775 0 50 HKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1O 2325825370 NRGMWOOELUUNCN-NRFANRHFSA-N 414.288 5.153 0 50 HKAA O=C(Nc1ccc(Cl)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccccc1)N2 674005 SIABTAMXNQQKNO-RDJZCZTQSA-N 420.822 5.449 0 50 HKAA Cc1ccc2oc(-c3cccc(NC(=S)NC(=O)c4ccccc4C)c3)nc2c1 882195 PGILBUPHEBBTAM-UHFFFAOYSA-N 401.491 5.238 0 50 HKAA C[C@@H]1CC(C)(C)N(C(=O)CSc2nnc3sc4ccccc4n23)c2ccccc21 1117000 KBJUTEFOYIVORW-CQSZACIVSA-N 422.579 5.355 0 50 HKAA Cc1cc2c(cc1C)N(C(=O)Cc1cccs1)C(C)(C)c1ssc(=S)c1-2 1157505 NSYUPLCATOCNDM-UHFFFAOYSA-N 417.646 6.709 0 50 HKAA COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1CCCC1 2105417 JIMLAHXDHPKUMV-UHFFFAOYSA-N 405.519 5.997 0 50 HKAA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 2288384 DUIOGTNZNLXUMC-OVCLIPMQSA-N 417.871 5.984 0 50 HKAA O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cc2ccccc2o1 2811302 UBVUITPNPAYGBN-UHFFFAOYSA-N 423.255 6.800 0 50 HKAA CCCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C)(c5ccccc54)[C@H]3C2=O)cc1 2816181 VCCOIOONHMKFKS-QDBPJBAASA-N 423.512 5.046 0 50 HKAA CCCc1sc(NC(=O)c2ccccc2F)nc1-c1ccc(Br)cc1 2846117 XFIBSMNVXMHFFF-UHFFFAOYSA-N 419.319 5.917 0 50 HKAA Cc1c(Cl)ccc2c(C(=O)NCCCc3ccccc3)cc(-c3ccncc3)nc12 2867864 YWHYIMNPFMPSKS-UHFFFAOYSA-N 415.924 5.621 0 50 HKAA O=C(Cc1ccccc1)Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1 2874594 AYJWWSQTQDDCBG-UHFFFAOYSA-N 410.848 5.587 0 50 HKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(I)cc1Cl 2950461 MASTZIGJMSRFTF-FPYGCLRLSA-N 418.061 5.250 0 50 HKAA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1cccc(-c2ccco2)c1 11934310 WKQISXUETIQMLF-UHFFFAOYSA-N 420.528 5.112 0 50 HKAA Cc1c([C@@H](C)NCc2cnn(-c3ccccc3Cl)c2)cnn1-c1cccc(F)c1 12570424 YUDGBDUEYAYLRR-OAHLLOKOSA-N 409.896 5.010 0 50 HKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C)cc1 13331384 CJVLKENTLDMKLB-UHFFFAOYSA-N 403.313 5.807 0 50 HKAA Cc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccn1-c1ncccn1 19789715 YUCZJYXPDBNCMY-AREMUKBSSA-N 419.532 5.205 0 50 HKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccc(F)cc1)CC2 22023278 COSRHOGHNKEADR-DEOSSOPVSA-N 411.904 5.644 0 50 HKAA Clc1ccc([C@@H]2N=C(c3ccc(Br)cc3)[C@@H]3[C@@H](c4ccccc4)N23)cc1 25504187 LYDNKZCLCAPWHA-LLNWNZGGSA-N 423.741 6.030 0 50 HKAA C[C@H](c1ccccc1)N1CCn2c(nc3cc(NC(=O)C4CCCCC4)ccc32)C1 86040367 NIIMAXZXSSVZHA-GOSISDBHSA-N 402.542 5.132 0 50 HKAA Cc1ccc(-c2cccnc2)cc1NC(=O)c1nn(-c2ccccc2C)c2c1CCC2 225431424 KEUHGAJILVYADH-UHFFFAOYSA-N 408.505 5.292 0 50 HKAA CC1=C[C@@H](C)[C@@H](C2OCC3(CO2)COC([C@H]2[C@@H](C)C=C(C)C[C@H]2C)OC3)[C@@H](C)C1 245377234 JLEHIYGUDHRGOJ-ITURBNFPSA-N 404.591 5.195 0 50 HKAA biogenic Cc1cccc(Br)c1COc1ccccc1-c1nncn1-c1ccccc1 1875335983 OANOANXQJRTGQT-UHFFFAOYSA-N 420.310 5.584 0 50 HKAA Cc1sc(NC(=O)[C@H]2CCCO2)c(C(=O)OC(C)C)c1-c1ccc(Cl)cc1 663053 XTGMHKRQMVEQER-OAHLLOKOSA-N 407.919 5.060 0 50 HKAA COc1ccc(Cc2nnc(NC(=O)c3ccc(-c4ccccc4)cc3)s2)cc1 789885 ADCRXSIRXWPSOZ-UHFFFAOYSA-N 401.491 5.057 0 50 HKAA Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCc3ccccc3)o2)cc1 950627 ZIMJPEVKUKWOSC-UHFFFAOYSA-N 421.543 5.775 0 50 HKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3ccccc3N2C(C)=O)cc1 1076427 WJIXKUPLKPVOTJ-XMMPIXPASA-N 404.897 5.967 0 50 HKAA CCOc1ccc(-c2nnc(SCC(=O)Nc3ccccc3)c3ccccc23)cc1 1133872 IKPRWUPOIQWIMQ-UHFFFAOYSA-N 415.518 5.426 0 50 HKAA COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccccc3)[nH]2)c(OC)c1OC 1456429 SSFBMGPWKIPMTM-UHFFFAOYSA-N 404.441 5.576 0 50 HKAA Cc1cccc2c1NC(C)(C)c1sn(-c3cccc(C(F)(F)F)c3)c(=S)c1-2 2060885 ZPMRROZRIRUCJQ-UHFFFAOYSA-N 406.498 6.923 0 50 HKAA O=C1C[C@H](c2cccs2)Cc2nc(NCCSc3ccc(Cl)cc3)ncc21 2218580 CJOMZVYWPJHKHR-CYBMUJFWSA-N 415.971 5.308 0 50 HKAA Clc1ccccc1-c1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1 2277300 NZTAVWMAGIBKKR-UHFFFAOYSA-N 422.875 6.525 0 50 HKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4309666 UZBSMHIUMISVQV-FYYLOGMGSA-N 409.316 6.544 0 50 HKAA Cc1cc2c(cc1C)[n+](Cc1ccc(Br)cc1)cn2Cc1ccccc1 4542245 SMSVLYFPQBNECY-UHFFFAOYSA-N 406.347 5.405 0 50 HKAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1 4703839 VHTVHFSVXRWQRS-UHFFFAOYSA-N 404.535 5.484 0 50 HKAA O=C(COc1ccccc1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 5034887 GUUWVJRDZOPKEI-UHFFFAOYSA-N 415.276 5.263 0 50 HKAA COc1ccc(C2=NN(c3ccc(Cl)c(Cl)c3)[C@H](c3ccc(F)cc3)C2)cc1 5073924 OYDIFJZCOCCYHG-QFIPXVFZSA-N 415.295 6.497 0 50 HKAA C[C@H](OC(=O)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(F)cc1)C(Cl)=C(Cl)Cl 12380284 SVGKUHPFSRTFKI-ZLKJLUDKSA-N 420.695 5.164 0 50 HKAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1 12835526 KXRVXFXWXJXUEI-REWPJTCUSA-N 418.585 5.073 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 14949407 YOSPKNRGUJUSOO-FQEVSTJZSA-N 423.516 6.324 0 50 HKAA Cc1ncsc1CCOc1cccc(CN(C(=O)/C=C/c2cccs2)C2CC2)c1 14967522 PKTHLHOMBVBHMC-MDZDMXLPSA-N 424.591 5.339 0 50 HKAA ClC(Cl)(Cl)c1nc(/C=C/c2ccco2)nc(C(Cl)(Cl)Cl)n1 43505182 PNDRGJCVJPHPOZ-ONEGZZNKSA-N 407.899 5.288 0 50 HKAA in-vitro Cc1ccc([C@]2(CCN[C@H](C)c3ccc(Cl)cc3)CCO[C@@H](C(C)C)C2)cc1 169793924 VJRNJFGPKMJBSQ-NIJXNBFTSA-N 400.006 6.462 0 50 HKAA Cc1nc2ccc(NC(=O)c3ccc4c(c3)nc(C(F)(F)F)n4C(C)C)cc2o1 170627117 CPEONTFUBTWNDK-UHFFFAOYSA-N 402.376 5.338 0 50 HKAA CN(C(=O)Cc1cc2ccccc2[nH]c1=O)[C@H](c1ccc(Cl)cc1)C1CCCC1 225610083 IJVRFGBKAAPZRO-QHCPKHFHSA-N 408.929 5.114 0 50 HKAA O=C1C[C@H](c2cccc3cccnc23)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415647 VKIAMRBOIODRGO-OAQYLSRUSA-N 421.475 5.851 0 50 HKAA O=C(Nc1ccccc1-c1nc(-c2ccc(Cl)cc2)no1)[C@@H]1C[C@H]1c1cccs1 1857799248 SSMDXRDQSJTXMU-IAGOWNOFSA-N 421.909 5.861 0 50 HKAA Cc1ccc(Oc2ccc(NC(=O)[C@@H](C)c3ccccc3C(F)(F)F)cn2)cc1 1875335008 OPVBILSZTXQOJJ-HNNXBMFYSA-N 400.400 5.943 0 50 HKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccccc2)c2ccccc2F)C[C@H]1C 898862 LBUKPZAZCTXFCQ-MZNJEOGPSA-N 402.469 5.359 0 50 HKAA COC(=O)c1cc(Cl)c(NC(=O)c2ccccc2CCc2ccccc2)cc1OC 943595 VQGSMSGKTHTTLY-UHFFFAOYSA-N 423.896 5.173 0 50 HKAA CCOC(=O)c1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccccc2OC)cc1 1129432 HYZCWRAMEYKYGO-QFIPXVFZSA-N 403.478 5.298 0 50 HKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(C)cc2C)cc1 1142503 DWOQGRRZVWPJGD-UHFFFAOYSA-N 408.885 5.470 0 50 HKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 2079354 ULKMNMBUZSWHEU-HXUWFJFHSA-N 423.512 6.255 0 50 HKAA CCOc1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1OCC 2844566 IKESLGVTSGTMIV-UHFFFAOYSA-N 405.450 5.644 0 50 HKAA Cc1cc(OC(F)F)ccc1NC(=S)Nc1ccc(Br)cc1Cl 2852817 OSESGFJOHVBONH-UHFFFAOYSA-N 421.694 5.821 0 50 HKAA Cc1sc2nc(SCc3ccc(Cl)cc3)n(Cc3ccco3)c(=O)c2c1C 2873143 WOGNUAHSCZTCNL-UHFFFAOYSA-N 416.955 5.662 0 50 HKAA CN(C(=O)c1cccs1)[C@H](Cc1ccccc1)C1CCN(C[C@H]2CC=CCC2)CC1 14880014 FWDQVBOCRQEFNL-LADGPHEKSA-N 422.638 5.500 0 50 HKAA Oc1ccccc1-c1csc(Nc2ccc(Br)cc2C(F)(F)F)n1 16159232 GIVAGUVPFSWAES-UHFFFAOYSA-N 415.234 6.041 0 50 HKAA in-vitro Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1csc2ccccc12 17083359 AIZAZUDXPUPLBI-UHFFFAOYSA-N 406.363 6.296 0 50 HKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 19878867 CVNHDPOCRKRVGK-UPVQGACJSA-N 422.887 6.120 0 50 HKAA FC(F)(F)[C@@H]1CCCN(Cc2cccc(CN3CCC[C@@H](C(F)(F)F)C3)c2)C1 229706359 UHKBAYYJWFEDTL-QZTJIDSGSA-N 408.430 5.235 0 50 HKAA COc1ccc(-c2coc3ccc(OCc4ccc(C(=O)OC(C)C)o4)cc23)cc1 253413661 VJCNSPHEKFQCFH-UHFFFAOYSA-N 406.434 5.846 0 50 HKAA biogenic Cc1[nH]c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)nc1-c1ccc(Cl)cc1 1875363365 STNOAOBDNHDPNL-UHFFFAOYSA-N 418.802 6.864 0 50 HKAA Cc1nc(-c2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2)cs1 2325720180 BIZDCEQHFLNVKJ-UHFFFAOYSA-N 412.580 5.967 0 50 HKAA COCCC[C@@H](c1ccc(Cl)cc1)c1noc(-c2ccc3c(c2)CCC[C@H]3N)n1 2325821817 CWYLOJQNGMJPQD-LEWJYISDSA-N 411.933 5.285 0 50 HKAA O=C(OCC(F)(F)C(F)F)c1ccc(COc2cc(Cl)ccc2Cl)o1 654867 WCKNVOBRHDXWDP-UHFFFAOYSA-N 401.139 5.223 0 50 HKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)COc1ccccc1F 732091 QYVSTSQSQKGCIP-UHFFFAOYSA-N 413.470 5.057 0 50 HKAA O=C(Nc1cc(-c2nc3ccccc3o2)ccc1Cl)c1ccc(Br)o1 1176652 SUDKMUQQVXDHHA-UHFFFAOYSA-N 417.646 5.756 0 50 HKAA COc1cc(/C=C/C(=O)Nc2cc(C)ccc2C)ccc1OCc1ccc(Cl)cc1 1768541 GIYHOUDLEOKZGR-UKTHLTGXSA-N 421.924 6.196 0 50 HKAA Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc5c(c4)OCO5)cc3)sc2c1 2312478 LXXZMNOQJMZOLW-NYYWCZLTSA-N 414.486 5.652 0 50 HKAA CCCOc1c(Cl)cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc1OCC 2850105 DETSUHSXFZIZTP-BOPFTXTBSA-N 403.837 5.011 0 50 HKAA O=C(CSCc1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1 2882918 OENDXNSDSORGJA-UHFFFAOYSA-N 405.144 5.628 0 50 HKAA CC[C@H](/C=C/[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 4097824 JZVFJDZBLUFKCA-FXIAWGAOSA-N 412.702 7.801 0 50 HKAA biogenic,in-vitro O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 5069259 RIADNJZCZSTDQQ-KPKJPENVSA-N 406.894 5.974 0 50 HKAA Nc1c(C(=O)Nc2cc(Cl)ccc2Cl)sc2nc3c(cc12)N1CCC3CC1 8763205 MKZGWPRBMKWZPR-UHFFFAOYSA-N 419.337 5.135 0 50 HKAA C[C@H](NC(=O)CCc1nnc(C2(c3ccc(Cl)cc3)CCC2)o1)c1ccccc1 14953856 NELMFENREXSBNE-INIZCTEOSA-N 409.917 5.003 0 50 HKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccc(F)cc1)C2 55283527 OAOZSQIMYZSGKK-UHFFFAOYSA-N 406.482 5.203 0 50 HKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C 257348483 FXLFOXWMRVVZAG-QFSPKQOMSA-N 404.679 6.439 0 50 HKAA C[C@@H]1C[C@@H](C)CN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799155 PCMSXFYVPDPUST-IAGOWNOFSA-N 400.551 5.903 0 50 HKAA Cc1nc(-c2cccs2)ccc1C(=O)Nc1ccc2c(c1)C1(CCCCC1)C(=O)N2 1875336241 AJPRDNHVBKXCML-UHFFFAOYSA-N 417.534 5.525 0 50 HKAA CCN(CC)CCn1c(-c2ccc(Br)cc2)cn2c3ccccc3nc12 758816 MCDCVPRMAOPUCY-UHFFFAOYSA-N 411.347 5.060 0 50 HKAA biogenic COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4cccs4)c3)nc2c1 1065422 PVRLDUHQVQMKKT-UHFFFAOYSA-N 423.519 5.000 0 50 HKAA Cc1cccc(CSc2nnc(NC(=O)c3ccc(Br)cc3)s2)c1 1078863 TZHCBUWOUYAYSJ-UHFFFAOYSA-N 420.357 5.154 0 50 HKAA Cc1nn(C(C)(C)C)c(OC(=O)c2c(F)cccc2F)c1Sc1ccccc1 1115430 CFTIQRQDSPKSFL-UHFFFAOYSA-N 402.466 5.595 0 50 HKAA COC(=O)c1ccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 2328764 PVTKRCZPHPKQAS-UHFFFAOYSA-N 414.457 5.058 0 50 HKAA biogenic CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCCC4)c3C)C2)cc1 4912214 USJSZPCBONHBJW-IBGZPJMESA-N 423.553 5.904 0 50 HKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2OC)cc1 6048155 JVQWMKAWQHFTFL-WIOPSUGQSA-N 400.478 5.336 0 50 HKAA COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=Nc3ccccc3S2)cc1 6142528 ZREMFCJVCQHTIG-QFIPXVFZSA-N 424.363 6.816 0 50 HKAA Cc1ccc2nc(OCc3ccccc3C)c(CN(C)Cc3cc(C)no3)cc2c1 12512153 OJRFINFYRFRPJK-UHFFFAOYSA-N 401.510 5.359 0 50 HKAA Cc1ccccc1CCN1CCC(CN(C(=O)c2ccoc2C)C2CCCC2)CC1 15072711 NGXSLPSEUKWCNP-UHFFFAOYSA-N 408.586 5.236 0 50 HKAA C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 33820603 OSELKOCHBMDKEJ-IWMPUJBXSA-N 412.702 7.945 0 50 HKAA CCOc1ccc([C@]23Oc4ccccc4[C@H](c4ccccc4)[C@@H]2C3(Cl)Cl)cc1 100699000 CTUJYKBLFJUAQV-VABKMULXSA-N 411.328 6.309 0 50 HKAA C[Si](C)(c1ccc2c(c1)c1ccccc1n2-c1ccccc1)c1ccccc1CO 169975402 IDFIZIULKIFBBG-UHFFFAOYSA-N 407.589 5.099 0 50 HKAA CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1ncc(Cc2ccc(F)c(F)c2)s1 225550486 ZXAIQFBXTOVDED-AWEZNQCLSA-N 419.419 5.207 0 50 HKAA O=C(O)c1cc(Cl)cc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 245256563 RLJHMEIKBAFPRX-QIHWDGOPSA-N 421.846 6.354 0 50 HKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=C[C@H](OC)[C@]12C 253499842 PKKAVGRGAYJIIP-CKWQKACHSA-N 418.618 5.141 0 50 HKAA biogenic CC1=C(CC[C@H](C)CO)O[C@@H]2C[C@@H]3[C@@H]4CC[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]12 1848443606 IQDKIMJGXXRZGR-QJRAIQEYSA-N 416.646 5.698 0 50 HKAA C[C@@H](NC(=O)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F)c1ccc(Cl)cc1 1875305390 CBFKUYRYDONQEK-XVSDVWIESA-N 410.867 6.055 0 50 HKAA Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1Cl 631077 ZKMIAXPXOHKLGW-UHFFFAOYSA-N 413.304 6.115 0 50 HKAA Cc1cc(C)cc(NC(=O)c2ccccc2OCC(=O)Nc2cccc(Cl)c2C)c1 1124169 UOMPKLKYDMSSJU-UHFFFAOYSA-N 422.912 5.535 0 50 HKAA Cc1ccc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4)nc3O2)o1 1160077 CGYJSAAINAUJKL-HXUWFJFHSA-N 402.479 5.235 0 50 HKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1Cl 1207793 MJTVXUZPAZUSCS-UHFFFAOYSA-N 408.885 5.552 0 50 HKAA CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 1712105 GDGDLBOVIAWEAD-UHFFFAOYSA-N 410.642 7.955 0 50 HKAA in-vitro CCc1ccc2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 2062644 HKIXRKBFDXQKNY-UHFFFAOYSA-N 411.288 6.616 0 50 HKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2147327 WTJTVMFNUPKMAW-UHFFFAOYSA-N 418.802 6.234 0 50 HKAA CCOc1ccc(-c2cc(C(=O)NCc3ccccn3)c3cc(Cl)ccc3n2)cc1 2868113 SPILUTUKAZEHEO-UHFFFAOYSA-N 417.896 5.279 0 50 HKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccc(Cl)c1 2875865 MFQQSVCWQUEVIK-UHFFFAOYSA-N 410.256 6.019 0 50 HKAA CCCOc1ccc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 2987777 ANRNBUDAPQYQIJ-UHFFFAOYSA-N 414.505 6.461 0 50 HKAA COc1cccc([C@H]2CN(c3ccc(F)cc3F)N=C2c2cccs2)c1OC 4020702 SNKVZFKUZRZTKU-OAHLLOKOSA-N 400.450 5.052 0 50 HKAA aggregator Clc1ccc([C@H](NC2CCN(CCc3ccccc3)CC2)c2ccccc2)cc1 4022768 HTAALKGTQKFFAH-AREMUKBSSA-N 404.985 5.726 0 50 HKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccc(F)c4)c3)nc2c1 4867479 OFUHWNBQNSEDDH-UHFFFAOYSA-N 408.860 6.663 0 50 HKAA COc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 4906280 UMBVRXMFNZZUDG-IGKIAQTJSA-N 406.485 6.091 0 50 HKAA CCOc1ccccc1-c1nc(CN(C)Cc2ccc(OC)c3ncccc23)c(C)o1 11840787 QILWJSLMPKCZMN-UHFFFAOYSA-N 417.509 5.238 0 50 HKAA Brc1ccc2c(c1)c1cc(Br)ccc1n2-c1ccccc1 13449827 JBWRZTKHMKVFMQ-UHFFFAOYSA-N 401.101 6.309 0 50 HKAA biogenic,in-vitro Fc1ccc(NC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(F)c1 20363340 BNZLDZWFYXJHJV-UHFFFAOYSA-N 423.532 5.069 0 50 HKAA Cc1nn(C)c(Cl)c1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 20599503 FJRATHPFRMQXCB-QFIPXVFZSA-N 408.908 5.150 0 50 HKAA CCc1ccc([C@@H]2Oc3ccccc3C3=C2[C@H](c2ccc(F)cc2)N2NC=NC2=N3)cc1 25783690 BLSZAHCACSVSKA-DQEYMECFSA-N 424.479 5.192 0 50 HKAA C[C@]1(C(=O)c2ccccc2)[C@H]2c3c(ccc4ccccc34)OC(=O)[C@@]21C(=O)c1ccco1 100150344 GSVOTNZTSXDSKF-XCRWMPKNSA-N 422.436 5.208 0 50 HKAA Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3ccccc3C)C(=O)C2)cc1C 102529971 IQCPBDFXSYQLSF-UHFFFAOYSA-N 411.505 5.108 0 50 HKAA CCCC[n+]1c(C)c2ccc(/C=c3\c4cccc5cccc(c54)n3CC)ccc-2c1C 145616357 QBKFXPUMXJCRKM-UHFFFAOYSA-N 407.581 6.171 0 50 HKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(F)(F)F)cc2)cc1 248095550 NWJZJHDDJVTZBA-GMAHTHKFSA-N 408.423 6.256 0 50 HKAA C[C@@H](Oc1cccc(Cl)c1)c1nnc(N2CCC[C@H]2c2cc(F)cc(F)c2)n1C 2325839947 KAZCZDWDGIETPZ-YJYMSZOUSA-N 418.875 5.228 0 50 HKAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2cnc(-c3ccc(Cl)cc3)cc12 637500 GSFQRZFDPKQZKN-UHFFFAOYSA-N 418.880 5.371 0 50 HKAA O=C(N[C@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl)c1cccs1 824922 MXVJPHDATDWCPW-LBPRGKRZSA-N 418.560 5.593 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc4ccccc34)cc2)cc1 1078665 YGPXZMFPCDNQBN-UHFFFAOYSA-N 416.502 5.201 0 50 HKAA CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1174813 SQBPDWWJGNFNJL-UHFFFAOYSA-N 423.563 5.251 0 50 HKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1C 1211768 ATCQGOCMOCPNBH-UHFFFAOYSA-N 420.896 6.091 0 50 HKAA Cc1ccc(-n2c(SCc3ccc(C(C)(C)C)cc3)nnc2-c2ccncc2)cc1 1837167 ZOYPHXNSFJYBGD-UHFFFAOYSA-N 414.578 6.228 0 50 HKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(C)c3n2)cc1 2079360 BVHLDFHOEUGLQP-UHFFFAOYSA-N 409.485 5.812 0 50 HKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)c1csc(CC)c1 2111512 HTRQVHQJDDMIHQ-CQSZACIVSA-N 413.564 5.953 0 50 HKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2c1ccc1cc(OC)ccc12 2532657 XOTOGNUOVGYFLU-UHFFFAOYSA-N 423.468 5.662 0 50 HKAA c1ccc(-c2cc(-c3nc4c5c6c(sc5ncn4n3)CCC6)c3ccccc3n2)cc1 2786226 JFXRIGJSLZFFRE-UHFFFAOYSA-N 419.513 5.710 0 50 HKAA O=C(/C=C/c1ccccc1)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1 2999860 MKIQXDBTBFROFZ-BUHFOSPRSA-N 415.543 5.490 0 50 HKAA COc1ccc(Cl)cc1NC(=S)Nc1ccn(C23CC4CC(CC(C4)C2)C3)n1 5041523 NVLQWBPEMZFJDS-UHFFFAOYSA-N 416.978 5.279 0 50 HKAA Cc1nc2c(-c3ccccc3)c(C)nn2c(NC[C@H]2CCCO2)c1Cc1ccccc1 5555786 USFYHGYMYITORV-JOCHJYFZSA-N 412.537 5.195 0 50 HKAA COc1ccc(-c2nc(CN3CCC(Oc4ccccc4C)CC3)c(C)o2)c(OC)c1 11816070 OPXODBDAPBAOEK-UHFFFAOYSA-N 422.525 5.019 0 50 HKAA O=C(O)c1cc(/C=C/c2ccc(-c3ccc(Br)cc3)o2)nc2ccccc12 22014092 WJCPZWBAGKUIJH-MDZDMXLPSA-N 420.262 6.126 0 50 HKAA COc1cc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)ccc1F 23129832 HCWAKWRJAQKSQG-RUZDIDTESA-N 402.469 5.169 0 50 HKAA COc1cccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)c1 25782354 SRURWPSNHLRWPG-NFBKMPQASA-N 408.860 5.730 0 50 HKAA O=C(CCCc1nc2ccccc2s1)O[C@H](c1nc2ccccc2o1)C(F)(F)F 225491318 OYMITFIYAPRCLI-GOSISDBHSA-N 420.412 5.607 0 50 HKAA CCS(=O)(=O)Nc1ccc(-c2cc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1 225781071 LVBNIEQFWFGZFO-UHFFFAOYSA-N 422.937 5.984 0 50 HKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccccc3Cl)C[C@H]12 253498625 XRVKATFJHJNMOP-MRKDDKHWSA-N 413.001 6.018 0 50 HKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 257370770 IPLPTGPOJGKIEK-ZBLYBZFDSA-N 403.566 6.817 0 50 HKAA CCOC(=O)CSc1ncc(-c2ccccc2)n1-c1cccc(Cl)c1Cl 1875254132 JDYYKJOSVSPSKY-UHFFFAOYSA-N 407.322 5.501 0 50 HKAA CC1(C)CC[C@H](C(=O)O[C@@H](c2nc3ccccc3o2)C(F)(F)F)c2ccccc21 1875343292 WACQDWWSSYUPMW-KSSFIOAISA-N 403.400 5.830 0 50 HKAA Cc1ccccc1NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[C@H](C)C2 837694 DNWXOUGRDWOGOC-INIZCTEOSA-N 418.562 5.615 0 50 HKAA O=S(=O)(c1ccc(Cl)cc1)N1CCS[C@@H]1c1ccc2c3c(cccc13)CC2 855050 JOCQQAHZMYCNIU-OAQYLSRUSA-N 415.967 5.028 0 50 HKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2ccc(Cl)cc2)o1 1157704 WZPDCBHWKMUPOR-UHFFFAOYSA-N 401.293 6.106 0 50 HKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl 2311376 QIDBKIJTUTZFOP-QVKFZJNVSA-N 411.332 6.586 0 50 HKAA COc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nc3cc(C(C)C)ccc3o2)c1 2984443 LYSLCOZRFSVMHR-UHFFFAOYSA-N 420.896 6.533 0 50 HKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3C)nc2c1 5041569 BLRJCHYPOCSGBZ-UHFFFAOYSA-N 400.434 5.401 0 50 HKAA CC(C)c1ccc(OCC(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 8590482 ZDDPYYWRYWROSL-UHFFFAOYSA-N 421.884 5.684 0 50 HKAA Cc1cc(Cl)c(OCCOc2cccc3ccc(C)nc23)c(Br)c1 13285145 RKBQISBDTVQPMN-UHFFFAOYSA-N 406.707 5.725 0 50 HKAA S=C(Nc1ccc(Br)cc1)Nc1ccn(Cc2ccc(Cl)cc2)n1 13330973 LOIBFTFUHUNVNL-UHFFFAOYSA-N 421.751 5.156 0 50 HKAA COc1ccc(-c2nn(-c3ccccc3F)cc2CN(C)Cc2ccsc2)cc1 14953801 YPWBVLBNSYSBJW-UHFFFAOYSA-N 407.514 5.381 0 50 HKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3nc4ccccc4s3)C2)n1 15070911 KPKYVYUFPBJBIP-SFHVURJKSA-N 418.541 5.580 0 50 HKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccc(F)c1)CC2 19732622 XIVNMGKXOYGONW-XMMPIXPASA-N 411.904 5.644 0 50 HKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1OC 19800351 RBUYCPVXWCPLLM-HYBUGGRVSA-N 420.896 5.600 0 50 HKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCC([C@@H](O)c2ccccn2)CC1 20534787 YMBISCIJURQUFS-RUZDIDTESA-N 413.521 5.144 0 50 HKAA CCN1/C(=C/C2C(=O)C(/C=C3\C=Cc4ccccc4N3CC)C2=O)C=Cc2ccccc21 104220952 FHRAYWRUMHJJNM-KSTNYAOJSA-N 422.528 5.245 0 50 HKAA CCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3cccs3)C[C@@H]21 169685717 UPPKTVKHZPEGSO-AVRDEDQJSA-N 410.926 6.043 0 50 HKAA COc1ccccc1-c1nnc(S[C@@H](C)c2nnc(C)s2)n1-c1ccc(C)cc1 170594240 KHOZDYOSYCMWLR-AWEZNQCLSA-N 423.567 5.265 0 50 HKAA O=C(Nc1nnc(-c2ccc(C(F)(F)F)cc2)s1)c1cc(-c2cccs2)on1 170623671 GJNCGDZWOWFIHY-UHFFFAOYSA-N 422.413 5.193 0 50 HKAA Cc1cc(C)c([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1 206581875 FXYABDYHWSWJEO-DEOSSOPVSA-N 415.489 5.276 0 50 HKAA Cc1ccccc1S(=O)(=O)N1N=C(c2ccccc2Cl)C[C@H]1c1ccccc1 253427827 OCHACMWVMTZYGL-NRFANRHFSA-N 410.926 5.188 0 50 HKAA N=C(O)[C@@H](N[C@H]1CCc2c(Br)cccc21)c1cccc(Br)c1 328590729 GYAKHRPKVIDTFE-HOTGVXAUSA-N 424.136 5.065 0 50 HKAA Fc1ccc(-c2oc(-c3cccc4ccccc34)nc2SCc2ccccc2)cc1 2050024828 BOYMTDITMPTCBK-UHFFFAOYSA-N 411.501 7.593 0 50 HKAA Cc1ccc(S(=O)(=O)Nc2nc([C@H]3CCC[C@@H](C(F)(F)F)C3)cs2)cc1 2325867261 PQFCEILTDIAAFE-QWHCGFSZSA-N 404.479 5.088 0 50 HKAA