smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCC3)cc1 1104467 POQMYBXAKPACSF-UHFFFAOYSA-N 382.510 5.111 0 50 GKAA COc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1 1107236 VKDBPXDELMFJJX-UHFFFAOYSA-N 391.471 5.374 0 50 GKAA CC1=CC(C)(C)N(C(=O)CSc2nc3ccccc3[nH]2)c2ccc(C)cc21 1153467 AHAISLUPQLNCPL-UHFFFAOYSA-N 377.513 5.192 0 50 GKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)cc1 1157652 SVHXDWXHGICLJJ-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1cccc2ccccc12 1177752 IJBGKLSONSRPAI-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA CCN(CC)C(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 1190390 ACTWQSKVDBMYDM-UHFFFAOYSA-N 396.494 5.838 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)OCCOc1ccc(Cl)cc1Cl 2171924 XDQGGQQJGNUDCP-UHFFFAOYSA-N 394.176 5.640 0 50 GKAA CN1CCN(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2Cl)CC1 4499238 MUIDVQFFIMNAMA-UHFFFAOYSA-N 387.314 5.037 0 50 GKAA Cc1cc(C)c(C2=NN(c3ccccc3F)[C@H](c3ccc(Cl)cc3)C2)c(=O)[nH]1 4625551 IQWOWURGRVGCDE-FQEVSTJZSA-N 395.865 5.140 0 50 GKAA CCc1cccc(C)c1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 4844767 CQFWVZRNJGGKCX-UHFFFAOYSA-N 384.273 5.832 0 50 GKAA CC[C@@H](C)n1c(S)nnc1COc1ccc2cc(Br)ccc2c1 8326231 LSNGJWLYDZSMBH-LLVKDONJSA-N 392.322 5.033 0 50 GKAA Cc1oc(-c2cccc(F)c2F)nc1CN(C)Cc1ccc(C(F)(F)F)cc1 15069610 AWKPQQXJKLXJFZ-UHFFFAOYSA-N 396.359 5.579 0 50 GKAA Cc1c(C=O)[nH]c(C2=CC3=C[C@H](c4[nH]c(C=O)c(C)c4C)CC[C@@H]3CC2)c1C 25759856 UJBRPXAXOXUXLF-QZTJIDSGSA-N 376.500 5.499 0 50 GKAA C[C@@H]1CCCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)C1 170618954 AWRSWAYFWPCBSP-CQSZACIVSA-N 382.305 5.296 0 50 GKAA O=C(N[C@H](CC(F)(F)F)c1ccc(Cl)cc1)c1cnc(O)c2ccccc12 253536961 VTVLTFZPRPKZQI-MRXNPFEDSA-N 394.780 5.017 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC[C@](C)(CCC(=O)O)[C@@H]3CC[C@@]12C 257350378 WWVQLMQJZZQLPX-WHWTZSJVSA-N 390.652 7.563 0 50 GKAA O=C(O)Cc1c(-c2ccccc2)oc2ccc3c(=O)c(-c4ccccc4)coc3c12 1848442542 AELHYMSKSJKEJQ-UHFFFAOYSA-N 396.398 5.500 0 50 GKAA CCc1ccc(C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 1060210 JRVKYZJABJKPEV-UHFFFAOYSA-N 389.480 5.065 0 50 GKAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1ccc(C)cc1 1125405 BTTOAERBFBWVFY-UHFFFAOYSA-N 394.544 5.128 0 50 GKAA Brc1ccc(NCc2nc3ccccc3n2Cc2ccccc2)cc1 1204456 OKOCEWMLADZMSR-UHFFFAOYSA-N 392.300 5.459 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc3ccccc23)c1 1228650 MDUYPTFEHACALF-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA Cc1cc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)sc1C 2731155 DRUHCFYSZCXXTQ-UHFFFAOYSA-N 377.531 5.123 0 50 GKAA CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1OCc1ccccc1 2902293 GUDVLFIPCRDRBT-UHFFFAOYSA-N 388.438 6.049 0 50 GKAA biogenic O=C(O)c1c(Oc2ccc(F)cc2)c(-c2ccc(Cl)cc2)nc2ccccc12 4091476 YIYFUGLOIRQVOA-UHFFFAOYSA-N 393.801 6.185 0 50 GKAA Brc1cccc(CNc2ccc(-c3nc4ncccc4o3)cc2)c1 5427360 XCEBWORKBIRGMB-UHFFFAOYSA-N 380.245 5.264 0 50 GKAA CC(=O)c1cc(CN2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cs1 12228235 ABRWXEOFKBRZFP-INIZCTEOSA-N 395.446 5.064 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@@H]3CC[C@@]21C 71775103 DWWLKKOAXHJOTL-MLOOEYJZSA-N 380.660 8.216 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=C[C@@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 248222605 IESQYBPJTJOIEI-KSRYIOFKSA-N 378.644 7.970 0 50 GKAA biogenic Clc1ccnc2c1ccn2C(c1ccccc1)(c1ccccc1)c1ccccc1 725326523 OSNYRVCXWLZVED-UHFFFAOYSA-N 394.905 6.530 0 50 GKAA FC(F)(F)Oc1cccc(NC(=S)N2CCC[C@H]2/C=C/c2ccccc2)c1 2325853644 XNGHAVFLQFMFIH-FLVLSHQESA-N 392.446 5.460 0 50 GKAA CCCC[C@H](CC)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 2325867553 ZTZZBPIBOXAOKA-KRWDZBQOSA-N 396.556 5.703 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC 944909 SJGLWQPVPUZHDH-XBXARRHUSA-N 385.769 5.028 0 50 GKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)cc1 1143136 PGMRYMUFQBZQQQ-UHFFFAOYSA-N 385.419 5.233 0 50 GKAA COc1ccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 1154032 ROFGKIBODGWJQU-DHZHZOJOSA-N 388.250 5.914 0 50 GKAA C[C@H](Sc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(=O)OC1CCCCC1 1778545 BAYPLAAPJSSORH-OLZOCXBDSA-N 390.574 5.173 0 50 GKAA CCCCN(CCCC)c1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 2280656 JIXYTVYUSDPOPB-UHFFFAOYSA-N 398.576 5.497 0 50 GKAA COc1ccc2c(ccc3c(C(C)=O)cc(C(=O)c4ccc(Cl)cc4)n32)c1 2544900 HWFFKRFKFPGWSX-UHFFFAOYSA-N 377.827 5.188 0 50 GKAA O=C(/C=C/c1ccccc1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2811393 ZMYATJPQZUMJBP-JLHYYAGUSA-N 390.895 6.269 0 50 GKAA O=c1cc(-c2ccc(Cl)cc2Cl)nc(-c2ccccc2Br)o1 2863934 XBODIBCSANNUFK-UHFFFAOYSA-N 397.055 5.438 0 50 GKAA CCOC(=O)/C=C/c1c(C(C)C)nc(-c2ccccc2)n1-c1ccc(F)cc1 3091273 CYPPHOGCEHKEHQ-CCEZHUSRSA-N 378.447 5.378 0 50 GKAA CCCc1cc(=O)n2nc(Cc3ccccc3)c(-c3cccc4ccccc34)c2[nH]1 5564109 MRZHTCDUOLHGGQ-UHFFFAOYSA-N 393.490 5.386 0 50 GKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@H](C)CCC[C@H]1C 6201362 YDWRILHQRGVLMC-ZIAGYGMSSA-N 388.558 5.161 0 50 GKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3cccnc3)[C@H]1[C@@H]2C 100310484 YQRAOGFHOGQIAY-MNUPMDHBSA-N 392.499 5.236 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1c(C)noc1C 169794611 PKYSINBSZIXTHF-UHFFFAOYSA-N 386.168 5.348 0 50 GKAA CC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](Cc3csc4ccccc34)C2)c1C 170596904 YIWSSUVHKLPKRW-KRWDZBQOSA-N 394.540 5.144 0 50 GKAA CCCC(=O)Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1 263639762 HZTBZHZFMYGHSR-UHFFFAOYSA-N 381.785 5.412 0 50 GKAA Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 656082 PNODMNAWNPEYNS-UHFFFAOYSA-N 379.287 5.358 0 50 GKAA CC(=O)N1C[C@@H](c2cnc(-c3ccccc3)c(C)c2)C=C(C)[C@H]1c1ccccc1 678471 OWKLUUUEZDCPRP-AHWVRZQESA-N 382.507 5.690 0 50 GKAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1Nc1ccc(O)cc1 952247 LVOCGXPJRIVFLN-UHFFFAOYSA-N 377.227 5.168 0 50 GKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1212151 MLPSHXLUOPDILZ-UHFFFAOYSA-N 396.805 5.305 0 50 GKAA CCc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 1216203 WZJUZKLMKJZMTP-UHFFFAOYSA-N 375.255 5.772 0 50 GKAA Cc1cc(C)cc(NC(=O)Oc2ccc(C(C)(C)C)cc2Br)c1 2167546 VKMUMOBQCXBDLB-UHFFFAOYSA-N 376.294 5.974 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(=O)n2-c2ccccc2Br)cc1 2208548 OZJOPXRMNBXMAS-UHFFFAOYSA-N 391.268 5.124 0 50 GKAA Cc1ccc(-n2c(-c3ccccc3Br)nc3ccccc3c2=O)cc1 2315929 RYHWFEJMVPJZQE-UHFFFAOYSA-N 391.268 5.124 0 50 GKAA Cc1ccc(-c2nc(NC(=O)c3cccc(F)c3)sc2-c2ccccc2)cc1 2918858 IESCUIDLXPIMIE-UHFFFAOYSA-N 388.467 6.177 0 50 GKAA COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)C(C)C 4554774 LJRBBOZYKVVKAQ-UHFFFAOYSA-N 388.467 5.209 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 6257534 ARGSURHVYVGVOO-PZJWPPBQSA-N 379.822 5.116 0 50 GKAA Cn1c(CSc2nnc(SCc3ccccc3)s2)nc2ccccc21 13153904 FUXJIOCTKAJORD-UHFFFAOYSA-N 384.555 5.009 0 50 GKAA Cc1noc2ccc(-c3c(-c4ccccc4)ncn3C[C@@H](C)n3ccnc3)cc12 65403594 ATILAKHANSHOJW-MRXNPFEDSA-N 383.455 5.124 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1 100744970 ZLTNRLFXWAVULJ-OYRHEFFESA-N 375.468 5.232 0 50 GKAA COc1ccc2oc([C@@H](C)NC(=O)Nc3ccc4c(c3)OC(C)(C)O4)c(C)c2c1 170622291 KFHSUPIEFKWZBQ-CYBMUJFWSA-N 396.443 5.140 0 50 GKAA CC(C)=C/C=C\[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC[C@H]12)CO[C@@]4(O)C[C@]3(C)O 2332926197 IBUCSLMTZXQXRS-FYPVKQRZSA-N 386.576 5.004 0 50 GKAA CC1(C)[C@@H](C(=O)Nc2cc(C(F)(F)F)ccc2Cl)[C@@H]1C=C(Cl)Cl 851334 ZBYBTAOQJQRRNB-QPUJVOFHSA-N 386.628 5.889 0 50 GKAA CCOC(=O)c1c(NC(=O)c2oc3ccc(Cl)cc3c2C)sc(C)c1C 1057217 BJZKERWLWVWOMI-UHFFFAOYSA-N 391.876 5.502 0 50 GKAA O=C(Nc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1)c1ccccc1 1124907 IKQXBBOEHMDQAN-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1c(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)oc2ccccc12 1168309 SABVIUOFFJHWNO-UHFFFAOYSA-N 384.460 6.270 0 50 GKAA CC(C)(C)[C@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F 2900688 LIZRIFAIQWEYEC-INIZCTEOSA-N 388.322 6.246 0 50 GKAA COc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1 4558177 JDXNHSNPRRCRHJ-BUHFOSPRSA-N 393.446 5.046 0 50 GKAA CCc1ccc(C2(c3ccc(CC)cc3)C[C@H]2C(=O)Nc2nccs2)cc1 5101627 QYGYAAYDHSXCPM-FQEVSTJZSA-N 376.525 5.213 0 50 GKAA CC(C)(C)c1cc(-c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)cc(C(C)(C)C)n1 5284265 YWVBFYCUPOTTCM-UHFFFAOYSA-N 398.680 8.281 0 50 GKAA COc1ccc(-c2nnc(S)n2-c2ccc(Oc3ccccc3)cc2)cc1 5578671 NWHOEKOSUZMPOC-UHFFFAOYSA-N 375.453 5.024 0 50 GKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1 8128934 LYDAPUXVVYIETF-UHFFFAOYSA-N 391.254 5.430 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN3CCC[C@H]3c3nccs3)ccc2c1 11664338 GXNIMKSAARPCCT-FQEVSTJZSA-N 390.512 5.032 0 50 GKAA O=C1CC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]2N1CC1CCCCC1 14989034 JZXLFXAKHHGLFU-IRLDBZIGSA-N 396.600 5.295 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21 20603943 BELCKXSXRYRLJU-VIFPVBQESA-N 379.407 5.169 0 50 GKAA O=C(Oc1ccnc2ccccc12)c1cn(CC2CCCCC2)c2ccccc12 95726669 ZIVQNSMEEJQYKB-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro O=c1cc(O)[nH]c2c1sc1nc(-c3ccccc3)cc(-c3ccc(F)cc3)c12 137263499 OAGYLWLDSFJGRK-UHFFFAOYSA-N 388.423 5.317 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@@]1(C)CCCC[C@@H]1C[C@H]3O 257348059 AYPVMJMMFIKSHY-GNANUMMHSA-N 388.680 7.469 0 50 GKAA COC1CC(CSc2ncc(-c3ccccc3)n2-c2ccc(C(C)C)cc2)C1 2325866879 CUDKKGBXXJADLB-UHFFFAOYSA-N 392.568 6.180 0 50 GKAA CC(C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCO3)cc1 716629 PPPWYHXTDUKEEP-HSZRJFAPSA-N 386.451 5.310 0 50 GKAA O=C(OCc1ccc(Br)cc1)c1ccccc1C(=O)c1ccccc1 992914 BREGMDOQXYHADQ-UHFFFAOYSA-N 395.252 5.037 0 50 GKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)[C@@H]1C[C@H]1c1ccccc1 1088151 HWNHNPWRUWJPPM-BJKOFHAPSA-N 395.506 5.444 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1 1118609 BJWUKRURNYICKY-AWEZNQCLSA-N 376.294 5.289 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)cc1Cl 2023826 OXWCBTMDRFGWFP-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA O=C(Nc1ccc(Br)cc1)c1ccccc1SCc1ccccc1 2839068 YXUQXIAOHLSHOP-UHFFFAOYSA-N 398.325 5.994 0 50 GKAA CCSc1nnc2c(n1)O[C@@H](c1ccc3ccccc3c1)Nc1ccccc1-2 2906399 KPSWJFWLQAFNQY-FQEVSTJZSA-N 386.480 5.307 0 50 GKAA COc1cc2c(cc1NC(=O)c1c(-c3ccccc3)noc1C)oc1ccccc12 3182974 CYUACXPDOBUPCB-UHFFFAOYSA-N 398.418 5.810 0 50 GKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1sc2ccccc2c1Cl 4092306 FGSRUWCXBXKZDI-UHFFFAOYSA-N 391.323 6.061 0 50 GKAA Cc1ccc(C(=O)[C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 4309662 POAOKVLBUMZPNR-RCZVLFRGSA-N 382.463 5.056 0 50 GKAA aggregator CCN(C(=O)CSc1nc(-c2ccc(C(C)C)cc2)no1)c1cccc(C)c1 8599958 OTAZMGAHTAPMKA-UHFFFAOYSA-N 395.528 5.314 0 50 GKAA COc1ccc(N[C@H]2CCCN(C(=O)c3cccc(-c4ccccc4)c3)C2)cc1 11820557 ASYFIBDVMIBSQV-QHCPKHFHSA-N 386.495 5.079 0 50 GKAA Fc1ccc(CNCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)cc1 11912609 TWXVOUOMHXDMKC-UHFFFAOYSA-N 392.455 5.121 0 50 GKAA Cc1ncc(CN2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)s1 19836871 MSDMSECZCXWOFN-NRFANRHFSA-N 376.525 5.213 0 50 GKAA Cc1cccc(N2C(=O)[C@@H]3[C@@H](c4ccccc4)CC[C@@H](c4ccccc4)[C@H]3C2=O)c1 101866067 XVJHDDGBRLQPNR-ZFFYZDHPSA-N 395.502 5.462 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c(OC)c1 689348 HXCYQWKXXHZOQK-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA Cc1cccc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 994672 JBBUNFMOQMKWAI-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA Cc1cccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)c3ccccc3n2)c1 995219 HIVQYAKRQZQTBL-UHFFFAOYSA-N 381.479 5.529 0 50 GKAA COc1ccc(NC(=O)c2cccc(COc3ccc4ccccc4c3)c2)cc1 1136910 PDWWYHVDUTUIJC-UHFFFAOYSA-N 383.447 5.680 0 50 GKAA Cc1cccc(COC(=O)Nc2ccc(NC(=O)c3ccccc3Cl)cc2)c1 1172915 IBQIIMUFRBGBGM-UHFFFAOYSA-N 394.858 5.649 0 50 GKAA Cc1c(C(=O)NC(=S)Nc2ccc3c(c2)Cc2ccccc2-3)oc2ccccc12 1178824 IUQAZGQYVGSSFQ-UHFFFAOYSA-N 398.487 5.439 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2c(C)cc(Br)cc2C)c1 1207804 DJMJIIKMULTDDE-UHFFFAOYSA-N 390.321 5.515 0 50 GKAA CCOc1cc(C(=O)Nc2c(C)cc(Br)cc2C)ccc1Cl 2982378 UBZQAEGCTQXMLS-UHFFFAOYSA-N 382.685 5.370 0 50 GKAA CCOc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)ccc1O 22078003 VTWKSSRJXDRURB-QFIPXVFZSA-N 390.527 5.337 0 50 GKAA O=C(Nc1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccncc1Cl 174042813 IXMGJXBZSOTTQL-UHFFFAOYSA-N 384.675 5.418 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]12C 257348708 IBDXZWQCLMSDKQ-RKKKAKDSSA-N 386.664 7.079 0 50 GKAA CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)nc1C(F)F 584641428 RKAHOQATMSONTM-IBGZPJMESA-N 385.405 5.161 0 50 GKAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(-c2noc(C3CC3)n2)cc1 952970219 JXJDYHBJSMVSLN-FQEVSTJZSA-N 390.487 5.013 0 50 GKAA CCc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(C)C)cc2)cc1 1775965076 BUGQWNSMVXNZNY-UHFFFAOYSA-N 397.540 5.357 0 50 GKAA COC(=O)c1cccc(-c2nc(CSCc3c(F)cccc3F)cs2)c1 1875304965 APPRBQRGFQNXHU-UHFFFAOYSA-N 391.464 5.308 0 50 GKAA O=C(NC1(c2ccccc2F)CCCC1)c1cc(Oc2ccccc2)ccc1O 1875336192 VDUVYHOUAKNUGW-UHFFFAOYSA-N 391.442 5.523 0 50 GKAA C[C@@H]1C[C@H]1[C@H](NC(=O)c1cnoc1Cc1ccccc1)c1ccc(Cl)cc1 2325825626 XPMOSEOLXABSFQ-CFCCAZDESA-N 380.875 5.046 0 50 GKAA CCOc1ccccc1Nc1nc(-c2cc3cccc(OC)c3oc2=O)cs1 633705 QQGWDOFPFCUAQI-UHFFFAOYSA-N 394.452 5.067 0 50 GKAA Cc1cc(OCC(=O)c2ccc(Cl)c(Cl)c2)c2c(C)c(C)c(=O)oc2c1 1122471 PEWNUXBTODHHPW-UHFFFAOYSA-N 391.250 5.287 0 50 GKAA CCCCCc1ccc(-c2ccc(C(=O)Oc3cccc4cccnc34)cc2)cc1 3154442 KWPSHSUCZPJQTL-UHFFFAOYSA-N 395.502 6.854 0 50 GKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccccc3Cl)cc2o1 4853509 APBCNKUHGCFQNS-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA Cc1c([C@H](C)NC(=O)c2ccc(Oc3ccccc3)o2)cnn1-c1ccccc1 12072348 RBTGTTMFEHDTAK-INIZCTEOSA-N 387.439 5.057 0 50 GKAA Sc1nnc(CSCc2ccccc2)n1-c1cc(Cl)cc(Cl)c1 17078049 DBHLJTNSABPIGI-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA COc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(Br)c(C)c2)cc1 36620528 JLFMEOAOGJACQS-SFHVURJKSA-N 389.293 5.135 0 50 GKAA CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](C(C)C)CO2)=N1 113732023 NITCFCOIRHHNRN-FGZHOGPDSA-N 391.515 5.033 0 50 GKAA CCOc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3ccco3)C[C@@H]21 169685689 QTOQMWRUPNSESH-AVRDEDQJSA-N 396.393 5.199 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 247377594 INPSTTSVKOBIOZ-JUFFGBFQSA-N 388.294 5.988 0 50 GKAA CC1=C[C@@]2(C)C(=O)O[C@H](C)[C@H]2[C@@H](C(=O)N(c2ccccc2)c2ccccc2)[C@@H]1C 1384883003 YAZULVZJEVCYLT-CDHRTYLYSA-N 389.495 5.131 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Br)cc1Cl 1054625 KKYYZIMSKZSFNN-UHFFFAOYSA-N 391.652 5.318 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Nc2ccccc2)cc1 1179290 WKYBDQCBPCKSAK-UHFFFAOYSA-N 387.266 5.755 0 50 GKAA Cc1ccccc1N[C@@H]1C[C@H](C)N(C(=O)c2cccc(F)c2)c2c(C)cccc21 1760045 ZKYFNNANEGSSCH-FDDCHVKYSA-N 388.486 6.035 0 50 GKAA COc1ccc(-c2c(C)c3c(n2C)[C@H](c2ccccc2)Oc2ccccc2-3)cc1 2157738 FAKMXFKPKGIGNS-SANMLTNESA-N 381.475 6.158 0 50 GKAA COc1ccc2ccccc2c1C1N(c2ccccc2)CCN1c1ccccc1 2696270 BSVCEEJRWIBZBT-UHFFFAOYSA-N 380.491 5.874 0 50 GKAA CCCN(CCC)C(=O)Nc1ccc(C)c(NC(=O)N(CCC)CCC)c1 4774756 OCWHZNDECVZSSB-UHFFFAOYSA-N 376.545 5.303 0 50 GKAA COc1ccc(-c2nc(CN3CCCC[C@@H]3c3cccnc3)c(C)o2)c(C)c1C 11820983 QNSFEGZVYCUVJJ-JOCHJYFZSA-N 391.515 5.398 0 50 GKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1 12196330 SVPQGXZTUGEPQE-WIYYLYMNSA-N 396.899 5.652 0 50 GKAA CCC1(CC)O[C@@H]2c3cc(Cl)cc(Cl)c3O[C@H](C)N2c2ccccc21 15024591 VSEHTMHFOZBZBG-CWTRNNRKSA-N 378.299 6.283 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 70454282 DNVPQKQSNYMLRS-STDBMFQZSA-N 396.659 7.331 0 50 GKAA CC1(C)C(Br)(Br)C1(c1ccccc1)c1ccccc1 71785524 ORYUDKPUDUATRY-UHFFFAOYSA-N 380.123 5.499 0 50 GKAA CC(=O)OC1=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3OC(=O)c2ccccc2)[C@@H]1C 216026757 PZMNGIFIOIFHAJ-HPGIUZRCSA-N 382.500 5.141 0 50 GKAA C[C@H]1CCCCN1C(=O)c1ccc(COc2ccccc2Br)cc1 1143510 BXNHJKBTBXFEHP-HNNXBMFYSA-N 388.305 5.043 0 50 GKAA Cc1cccc2oc(-c3cccc(NC(=O)c4ccc(Cl)cc4Cl)c3)nc12 2096117 KOETUCAWFRCGJO-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccc2c(C)nc(S[C@H](C(=O)c3ccccc3)c3ccccc3)nc2c1 2190787 WQPKOZUXNMBWLU-QHCPKHFHSA-N 384.504 5.963 0 50 GKAA aggregator CCc1cc(=O)oc2cc(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc12 2295765 WXHPTPJFTSCZAW-UHFFFAOYSA-N 384.431 5.284 0 50 GKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2472656 WHINTWVGUOTCJI-HXUWFJFHSA-N 392.528 5.667 0 50 GKAA CC(C)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 2516840 HVYWMOMLDIMFJA-VEIPTCAHSA-N 386.664 7.389 0 50 GKAA endogenous,in-man C[C@@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 4749609 YDJDHMMHLUUGTB-ZHRRBRCNSA-N 391.492 5.126 0 50 GKAA Cc1cccc(-n2cc(CN(C)Cc3nccs3)c(-c3cccc(F)c3)n2)c1 12706357 YOZHMYXWZOLRLM-UHFFFAOYSA-N 392.503 5.075 0 50 GKAA CC(=O)n1cc([C@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)c2ccccc21 25559749 HXEBYSVBXPIGQC-ZJSXRUAMSA-N 397.434 5.137 0 50 GKAA Cc1cccc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1C 55292162 VPVVMVADPHFNEW-UHFFFAOYSA-N 386.539 5.205 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 248237319 CPAUUYSBSATDDQ-HEQBKGSMSA-N 386.620 6.466 0 50 GKAA 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]3CC[C@]12C 253537639 YXZVCZUDUJEPPK-RBWQBWNCSA-N 390.608 5.596 0 50 GKAA C[C@@H](N[C@H]1CCSC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 584904359 DEVFWHKOGTUAHO-KIDAMNDJSA-N 376.009 5.662 0 50 GKAA CCc1nnc(N2CCC[C@H](CCCc3ccccc3)C2)n1Cc1ccccc1 2325841633 BUBRBTIMTJFVOB-QFIPXVFZSA-N 388.559 5.128 0 50 GKAA Cc1cc([C@H]2CCCN2C(=O)C2(c3ccc(Cl)c(Cl)c3)CCCC2)no1 2356149675 PSERDEGNEMKTSN-GOSISDBHSA-N 393.314 5.465 0 50 GKAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1c(Cl)cccc1Cl 641017 TVZYJDGRSCJACZ-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA CC(C)Oc1cccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)c1 647374 YVECGKPYFNVLAC-UHFFFAOYSA-N 386.245 5.150 0 50 GKAA Cc1ccc(-c2csc(NC(=O)COc3ccccc3C(C)(C)C)n2)cc1 726288 YPJJSAUYIXKZSD-UHFFFAOYSA-N 380.513 5.434 0 50 GKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@H](C)C3)c1 727181 BBDCNVBMCASQLT-AWEZNQCLSA-N 394.496 5.279 0 50 GKAA Cc1ccc(CSc2nnc3c(n2)OC2(CCCC2)Nc2ccccc2-3)cc1 2103864 OCOXRZLKTFXMNU-UHFFFAOYSA-N 390.512 5.214 0 50 GKAA biogenic CCCOc1cc(Br)c(CN[C@H](C)c2ccccc2)cc1OCC 2845493 JKPWOEQRJSGOTI-OAHLLOKOSA-N 392.337 5.487 0 50 GKAA O=C(Nc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1)c1ccco1 5048963 FFRJUZIUFOLPRO-UHFFFAOYSA-N 394.515 5.640 0 50 GKAA COc1ccc2c(C)c(C(=O)N3CCCC[C@H]3CCc3cccs3)oc2c1 952975677 ZQFDSDWFZNEXPA-INIZCTEOSA-N 383.513 5.439 0 50 GKAA CCC1CCC2(CC1)S[C@@H](C)C(=O)N2c1ccc(Oc2ccccc2)cc1 1875281688 QDUXSROUCRPIIR-VVESCEMWSA-N 381.541 6.244 0 50 GKAA CC(C)(C)c1csc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)n1 2325867076 KAZCGXJNSNNIRA-UHFFFAOYSA-N 378.563 5.289 0 50 GKAA O=C(Nc1ccc2c(c1)CCC2)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073450 WXUHPUZIGFUNRX-UHFFFAOYSA-N 399.881 5.691 0 50 GKAA O=C(OCc1cc(-c2ccccc2Cl)on1)c1cccc(C(F)(F)F)c1 1394133 OMKAIGDRULNNMJ-UHFFFAOYSA-N 381.737 5.371 0 50 GKAA Cc1ccccc1NC(=O)CSc1nccc(-c2ccc3ccccc3c2)n1 2807945 AGDMYQPCCZMWNS-UHFFFAOYSA-N 385.492 5.336 0 50 GKAA OCc1cccc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 4531948 MJRNUUJVPHTFSD-UHFFFAOYSA-N 381.475 5.083 0 50 GKAA COc1cccc(-c2nc3c(C(C)(C)C)cc(C(C)(C)C)c(O)c3o2)c1OC 5034201 NLCGMGKTUKRPJF-UHFFFAOYSA-N 383.488 5.813 0 50 GKAA Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc12 5611640 HBQZTMUOXUQHTH-UHFFFAOYSA-N 377.343 5.103 0 50 GKAA CCCc1ccc(OCc2nnc(NC(=O)Nc3ccccc3C)s2)cc1 8769525 XDJTXXUAAIXJBW-UHFFFAOYSA-N 382.489 5.022 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3cc(C)n(C)n3)c3cccc(C)c3n2)cc1C 17078516 BBIRZWXTSVNOOZ-UHFFFAOYSA-N 384.483 5.121 0 50 GKAA Cc1ccc([C@@]23CCCC[C@@H]2C2(CCCCC2)c2ccc(C)cc2O3)c(O)c1 71769607 ANLZZJOGEVHUGL-RSXGOPAZSA-N 376.540 6.689 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(F)cc1 169743827 FLPKMHDTSOPPOJ-UHFFFAOYSA-N 385.155 5.882 0 50 GKAA CC(C)(C)[C@H](NC(=O)c1cccc2ccccc12)c1nc(-c2ccccc2)no1 334162979 SWVCZXKZANNJSA-HXUWFJFHSA-N 385.467 5.407 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](C3CCCCC3)C2=C1O 409413819 JYJSZFUKWFEODX-OAQYLSRUSA-N 391.515 5.604 0 50 GKAA CC(C)(C)c1ccc(C(=O)CSCC(=O)Nc2ccc3ccccc3c2)cc1 1061509 MSNYNUYRLWSYRP-UHFFFAOYSA-N 391.536 5.692 0 50 GKAA CC(C)Oc1cccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)c1 1073481 AIXUKTCAGPXKOQ-UHFFFAOYSA-N 383.451 5.336 0 50 GKAA O=C(/C=C/c1cccs1)Nc1ccccc1NC(=O)/C=C/c1cccs1 1140439 DTNTVEQELNBJLF-WGDLNXRISA-N 380.494 5.113 0 50 GKAA O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1225243 PFHDXBXPRBQVAV-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA in-vitro O=C(OCc1ccccc1)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1 1867135 XLFLZVTVECDKQB-UHFFFAOYSA-N 392.454 5.942 0 50 GKAA Cc1cccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1C 2079405 VRBOUKORSUHWAL-UHFFFAOYSA-N 387.866 6.391 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccco1)Nc1ccccc1-2 2918597 NTPDNBWUSVOCHQ-JKIKYLSZSA-N 394.500 5.258 0 50 GKAA Fc1ccc(-n2cc(-c3ccccc3)c3c(NC4CCCCC4)ncnc32)cc1 2974765 ZQLDURKDVJMXQF-UHFFFAOYSA-N 386.474 5.971 0 50 GKAA Brc1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1 4011741 KFSWJSAWJQGHTF-NRFANRHFSA-N 377.285 5.805 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(C)c(Cl)c2)[C@H]3CCC1 4710145 WGHHLPJBLPGNLV-NRFANRHFSA-N 378.903 5.445 0 50 GKAA COc1ccc(C(=O)N(Cc2ccc(OC)c(OC(C)C)c2)C2CCCC2)cc1 12035637 QQYWZQNAFBYMNR-UHFFFAOYSA-N 397.515 5.076 0 50 GKAA Brc1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1 13509251 BOPPHKMZOYPASP-UHFFFAOYSA-N 388.268 5.635 0 50 GKAA in-vitro COc1ccc(CCn2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1OC 13519447 FTCOSRKREYHPJZ-UHFFFAOYSA-N 397.544 5.165 0 50 GKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccs3)cc(C(F)F)c12 20615367 QGCXHCOLSDAGIG-UHFFFAOYSA-N 379.457 5.235 0 50 GKAA C[C@H](CC(C)(C)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 36378935 GJBVUQWVQJNIPX-RBWQBWNCSA-N 376.625 5.803 0 50 GKAA Cc1ccc(C23CC4C[C@](Br)(C2)C[C@@](Br)(C4)C3)cc1 71782743 YQFJQSJMYVHZMT-BWPPORJPSA-N 384.155 5.498 0 50 GKAA CCCCO[Sn](CCCC)(CCCC)OCCCC 196001772 RGCPMRIOBZXXBR-UHFFFAOYSA-N 379.173 5.662 0 50 GKAA COc1ccc2cc(CC(=O)Nc3ccccc3Cc3cccnc3)ccc2c1 2325823488 UYUVIIZDQSRVBU-UHFFFAOYSA-N 382.463 5.015 0 50 GKAA C[C@H]1CCCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)C1 671981 FPWUNRHULGHBOE-AWEZNQCLSA-N 378.299 5.445 0 50 GKAA O=C(Nc1ccc(Cl)cc1F)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 681056 QKGQWTBKBPTENG-UHFFFAOYSA-N 384.621 6.298 0 50 GKAA Cc1cc(OCC(=O)c2ccccc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 949206 WUJANJJNNYPQRI-UHFFFAOYSA-N 398.458 5.262 0 50 GKAA O=C(Nc1nc2c(s1)CCCC2)c1cc(-c2ccccc2)nc2ccccc12 1113748 XMWLVEYNTBHDOP-UHFFFAOYSA-N 385.492 5.489 0 50 GKAA O=C(Nc1cccc2ccccc12)c1cccc(NCc2ccc3c(c2)OCO3)c1 1171009 ASECZJODUBWPQI-UHFFFAOYSA-N 396.446 5.433 0 50 GKAA Cc1cccc(N[C@@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 1452636 GIDNJRRNEIMQDO-HNNXBMFYSA-N 392.113 5.187 0 50 GKAA CC(C)(C)[C@@](N=O)(c1ccccc1)[C@H](NC(=O)c1ccccc1)c1ccccc1 4792962 WLPIJQQEZJMKMD-RCZVLFRGSA-N 386.495 5.866 0 50 GKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2ccccc2)nc2ccccc12 4845381 VOASWRTWDXGIOX-UHFFFAOYSA-N 382.507 5.600 0 50 GKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(-c2cccc(Cl)c2)o1 5740762 ADGWSHQEWQDYII-UHFFFAOYSA-N 388.854 5.838 0 50 GKAA Clc1ccc(Nc2nc3c(c(Nc4ccc(Cl)cc4)n2)CCCC3)cc1 5895810 FUWMDHCRZGSWNB-UHFFFAOYSA-N 385.298 6.149 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3cc(Cl)ccc3n2)c(C)c1 6844314 KWZTWXFCHDWDNS-UHFFFAOYSA-N 390.870 5.695 0 50 GKAA O=C(Nc1cccc(-c2ccco2)c1)C1CCN(CCCc2ccccc2)CC1 12314950 HXEXJBYNCJHNTN-UHFFFAOYSA-N 388.511 5.230 0 50 GKAA CCC(CC)C(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12747444 WZBUWXKLSOTBOM-HXUWFJFHSA-N 396.506 5.106 0 50 GKAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@H]2CCCN(Cc3ccoc3)C2)cc1 20363414 DRAJYWBASQCLFI-QFIPXVFZSA-N 396.494 5.178 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)on2)on1 33269969 LBMYFVDNMHGUIE-KRWDZBQOSA-N 385.851 5.084 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@@]1(C)CCCC[C@@H]1C[C@H]3O 257348060 AYPVMJMMFIKSHY-JLWLVMJVSA-N 388.680 7.469 0 50 GKAA CC(C)CCC[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 257357950 QYIXCDOBOSTCEI-BTOKQOHLSA-N 388.680 7.469 0 50 GKAA Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1F 671460 NBRLJPZKBXMBHC-UHFFFAOYSA-N 388.236 5.067 0 50 GKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccccc2)CCC3)c1 708189 DNSIKFMLBRRJLS-UHFFFAOYSA-N 376.481 5.050 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc3ccccc3c2)c1 848432 XNTVUUKVIXJZPP-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA COc1cc2sc(NC(=O)CSc3ccc(Cl)cc3)nc2cc1Cl 2862393 UNLPCOVSHKTKGZ-UHFFFAOYSA-N 399.324 5.343 0 50 GKAA CC(C)(C)CC(=O)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 4043290 DVJQRHITOFFOBS-UHFFFAOYSA-N 386.831 5.580 0 50 GKAA O=c1oc2ccccc2c2c1[C@@H](c1ccccn1)c1c(ccc3ccccc13)N2 4983280 RTDQLYUARQWYEQ-QFIPXVFZSA-N 376.415 5.578 0 50 GKAA Cc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1NC(=O)c1ccccc1 5753993 JAFMGVLZYQSBHU-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA CCc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(C)ccc3n2)cc1 6283963 ZVRGCSPIVQIRHL-UHFFFAOYSA-N 381.479 5.098 0 50 GKAA CC(=O)c1cc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cs1 12315003 YKUATVBUOCFDMY-IBGZPJMESA-N 397.519 5.079 0 50 GKAA CCOc1ccc(-c2nc(CN3CCCC[C@H]3c3nccs3)c(C)o2)cc1 12385625 GYLGIHHWJKGKGS-IBGZPJMESA-N 383.517 5.232 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C)nc1 169822281 GQSHSSUYFVJPOO-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257349895 SFRHQVIYMXPVMD-AHZILZMNSA-N 386.664 7.677 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@H]1C[C@H]1c1cccs1 1857799330 WWQLZRWLOJSPCD-CVEARBPZSA-N 376.506 5.767 0 50 GKAA Clc1cc(Br)cnc1N1CC2(CC=CC2)[C@@H]1c1ccccc1 2325828319 DMXRYEVVNCJZPJ-INIZCTEOSA-N 375.697 5.395 0 50 GKAA CCOc1ccc([C@H](C)NC(=O)Nc2ccc(Br)cc2Cl)cc1 1118846 MDBFJOAKAJBXHK-NSHDSACASA-N 397.700 5.384 0 50 GKAA S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Oc2ccccc2)cc1 1136920 HPGOCNWHCDRQOX-UHFFFAOYSA-N 387.508 5.489 0 50 GKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)/C=C/c2ccccc2)cc1 1177221 JNLDNWQKUQYEFK-LFIBNONCSA-N 397.430 5.324 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1185456 WMYMZLISFAVGIH-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cc2ccccc2o1 1204145 BSGPPFDOLQRYBL-UHFFFAOYSA-N 388.810 6.147 0 50 GKAA Clc1ccc([C@@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1 2464173 PWUINQDYIQFAGE-VWLOTQADSA-N 390.958 5.684 0 50 GKAA CC(C)c1ccc(NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)cc1 6347274 JVAMDMNXDXWGNX-UHFFFAOYSA-N 384.936 5.517 0 50 GKAA COc1cccc(-c2cccc(NC(=O)C3CCN(CCC(C)C)CC3)c2)c1 11873180 FHDWHDWTIAMRII-UHFFFAOYSA-N 380.532 5.059 0 50 GKAA O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12073290 BIXGPZLRNXPWCU-XMMPIXPASA-N 388.442 5.007 0 50 GKAA COc1ccc(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 15836488 GNWLFXKHBLESKS-UHFFFAOYSA-N 385.813 5.637 0 50 GKAA CCCCCC1CCC(c2ccc(NC(=O)N3C[C@H](C)O[C@H](C)C3)cc2)CC1 18044122 BJWTUGHLGJEZCU-WHSGIHJSSA-N 386.580 6.182 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cc1C 20615293 UQVFKKMLFGQNNA-UHFFFAOYSA-N 377.438 6.009 0 50 GKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c1 25582825 UKOHEWLQXWXKOR-XLIONFOSSA-N 384.863 5.783 0 50 GKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN32)cc1 25781984 FRZRVBXZLHFDTA-FYYLOGMGSA-N 390.870 5.591 0 50 GKAA CC(C)=CCC[C@@H](C)OCCOc1ccc(S(=O)(=O)c2ccccc2)cc1 45071663 DYZFZXVVZCXNDO-LJQANCHMSA-N 388.529 5.050 0 50 GKAA COc1ccc(-n2ncc([C@H](C)NCc3ccccc3C(F)(F)F)c2C)cc1 55120431 OMWIDJDARSQZKW-AWEZNQCLSA-N 389.421 5.059 0 50 GKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@H](c3nccn3CC3CCC3)C2)cc1 95372878 YVQWYNUKBNJKIU-FQEVSTJZSA-N 379.548 5.001 0 50 GKAA Cc1cc(Sc2ccccc2)nc(-c2ncc(C(F)(F)F)cc2Cl)n1 263639976 QRVVWSUWTCOJHN-UHFFFAOYSA-N 381.810 5.670 0 50 GKAA Fc1ccc2[nH]c(-c3nc(Cc4nccc5ccccc45)no3)c(Cl)c2c1 445515660 UGXWPANGUHHRNP-UHFFFAOYSA-N 378.794 5.149 0 50 GKAA C[C@H](CC(=O)Nc1c(Oc2ccc(Cl)cc2)ccc2ncccc12)C(C)(C)C 1875340993 BODQYWUXLGMUQN-OAHLLOKOSA-N 396.918 6.691 0 50 GKAA O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCCCCC1 663111 QXWBSHGXUMFKBF-UHFFFAOYSA-N 396.494 5.080 0 50 GKAA COc1ccc(Oc2nc(-c3ccc(C)cc3)cc(-c3ccc(OC)cc3)n2)cc1 1133523 SIMWWOJHGHWLEJ-UHFFFAOYSA-N 398.462 5.929 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1Cl 1208427 SMXHEDDPVRZWOC-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(OCc2ccccc2)cc1 1418797 QRLLZJXJIVGODE-UHFFFAOYSA-N 394.474 5.504 0 50 GKAA CCc1ccccc1NC(=O)SCCSC(=O)Nc1ccccc1CC 1753365 UZBZJINIAOPCHJ-UHFFFAOYSA-N 388.558 6.042 0 50 GKAA Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(O)cc3O)n2)c(C)c1 1995241 FROCQMFXPIROOK-UHFFFAOYSA-N 397.478 5.517 0 50 GKAA in-vitro O=C(CCCc1nc(-c2ccccc2Cl)no1)Nc1ccccc1Cl 2882949 UBEGFEOJTUCOFS-UHFFFAOYSA-N 376.243 5.005 0 50 GKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21 6794316 MWXOWQDECWUVOZ-UWJYYQICSA-N 380.831 5.184 0 50 GKAA CCCCn1nc(C)c2c(C(=O)OC)cc(-c3ccc(Cl)c(Cl)c3)nc21 13961111 LBJRYVOWJFYQPA-UHFFFAOYSA-N 392.286 5.300 0 50 GKAA CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O 14632739 SSMAVWXUZPUZBW-NRFANRHFSA-N 391.467 5.027 0 50 GKAA in-vitro CCC(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C[C@H]1CCCO1 15068889 ZKBNKVPAGDQMAQ-LJQANCHMSA-N 394.540 5.189 0 50 GKAA CC(C)(C)c1ccc(O)c(NC(=S)Nc2ccc(Br)cc2)c1 17077524 GPJWQXIYZMOURA-UHFFFAOYSA-N 379.323 5.261 0 50 GKAA COc1ccccc1[C@H]1C[C@H]1C(=O)Nc1ccc(C)cc1-c1nc2ccccc2[nH]1 110243513 CQJJITORTUQAOB-QZTJIDSGSA-N 397.478 5.289 0 50 GKAA CN(C(=O)C1(c2ccc(F)cc2)CCCCC1)c1ccc(-c2ccccc2)nn1 472020123 CVTWSUDGOYSTCR-UHFFFAOYSA-N 389.474 5.148 0 50 GKAA O=C(c1ccc(Br)cc1)n1c(Cc2ccccc2)nc2ccccc21 938368 MBEFWLAQCRTXLU-UHFFFAOYSA-N 391.268 5.078 0 50 GKAA O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)cc1 990675 JVCFNFUYJPOJRR-UHFFFAOYSA-N 383.403 5.583 0 50 GKAA COc1ccc(Cl)cc1C(=O)NCCC(c1ccccc1)c1ccccc1 998646 FCRIXHZSHKDJEC-UHFFFAOYSA-N 379.887 5.301 0 50 GKAA O=C(c1cn(-c2ccccc2)nc1-c1cccc2ccccc12)N1CCCCC1 1109740 HHBDPVVXYVKYDE-UHFFFAOYSA-N 381.479 5.319 0 50 GKAA O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1CCCc1ccccc1 1911940 SXTBVZKLAROLEW-UHFFFAOYSA-N 380.900 5.411 0 50 GKAA CCCCOC(=O)c1ccc(OC(=O)Nc2ccccc2C(F)(F)F)cc1 2172980 YPTLSBIZQIRHFA-UHFFFAOYSA-N 381.350 5.273 0 50 GKAA COc1ccc(OC)c(NC(=S)Nc2ccc(Nc3ccccc3)cc2)c1 2441872 NPVBRAKTKPTVLB-UHFFFAOYSA-N 379.485 5.256 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)CCCCC(=O)Nc1cc(Cl)ccc1C 2767196 LMQNLVZDLQAZDG-UHFFFAOYSA-N 393.314 5.748 0 50 GKAA O=C(C[C@H](Nc1cccc(Br)c1)c1ccccc1)c1ccc(F)cc1 2877540 PISBZNCDFULQIO-FQEVSTJZSA-N 398.275 6.014 0 50 GKAA CCCCCNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1 4948885 CVYLSKSFHDTVLP-UHFFFAOYSA-N 388.580 5.633 0 50 GKAA biogenic Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 6680795 JYOSOPUDSFTYRY-JTHBVZDNSA-N 380.919 6.098 0 50 GKAA CC(C)c1csc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)n1 12314225 FCMUMQWFRIPPAN-SFHVURJKSA-N 398.551 5.395 0 50 GKAA COc1cc(C)c(-c2nc(CN(CC3CCC3)C[C@H]3CCCO3)c(C)o2)cc1C 12443264 SZQCXHMQSHLBGG-HXUWFJFHSA-N 398.547 5.057 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(CSc3ccc(Cl)cc3)s2)cc1 17145538 IHNYQRJJENBHDK-UHFFFAOYSA-N 390.921 5.436 0 50 GKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccccc4)nc32)cc1 20602879 HYBOFJRWGCBCRE-UHFFFAOYSA-N 391.421 5.911 0 50 GKAA C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 137815783 JVKYZPBMZPJNAJ-MFWCWOOTSA-N 397.647 5.655 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC[C@@H]2O 245238063 FBKABQAUROQJTI-FOCVDSTJSA-N 376.581 5.302 0 50 GKAA biogenic CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccsc3)C2=C1O 409414603 XZFSLFZOFRMAJB-IBGZPJMESA-N 391.496 5.133 0 50 GKAA O=C(CCc1ccccc1)Oc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 959481 GKZAMBTXRNQEEN-UHFFFAOYSA-N 379.843 5.131 0 50 GKAA O=C(Nc1ccc(Br)cc1)C1C(c2ccccc2)=C1c1ccccc1 1057338 ZAOFCCKBYMILFT-UHFFFAOYSA-N 390.280 5.628 0 50 GKAA COc1ccccc1-c1coc2cc(OC(=O)CCC3CCCC3)ccc2c1=O 1124008 KRNJFLVKJFWNEC-UHFFFAOYSA-N 392.451 5.344 0 50 GKAA biogenic CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)=O)ccc3c2=O)cc1 1156003 FSZRKCPAAGKONT-UHFFFAOYSA-N 392.329 5.092 0 50 GKAA Cc1cccc(C)c1OCc1nnc(NC(=O)Nc2cccc(Cl)c2)s1 1248961 AUCKBOFDQHRFBL-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA COc1ccccc1-c1c(C)nn(-c2c(Cl)cc(Cl)cc2Cl)c1N 2849443 BWWYMSDIFZHJHI-UHFFFAOYSA-N 382.678 5.399 0 50 GKAA CC[C@H](C(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1C)c1ccccc1 2862828 QFERPWHAACXMAX-FQEVSTJZSA-N 386.495 5.688 0 50 GKAA CCCc1cc(=O)oc2cc(OCc3ccc(F)cc3Cl)c(Cl)cc12 2980570 GRNZFSIBKXZOKC-UHFFFAOYSA-N 381.230 5.770 0 50 GKAA CC(C)N(C(=O)Cn1c(/C=C/c2ccccc2)nc2ccccc21)c1ccccc1 4114867 NPIWKFHNLYVGPJ-ISLYRVAYSA-N 395.506 5.648 0 50 GKAA CCOC(=O)c1cc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc2s1 6667978 QJHMOVCIALWYHG-UHFFFAOYSA-N 383.513 5.233 0 50 GKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN21 19893484 MWXOWQDECWUVOZ-DYESRHJHSA-N 380.831 5.184 0 50 GKAA COc1ccc(-c2nc(-c3ccc4ccccc4c3)c(CC(=O)O)s2)cc1 71770882 JJTZBVUMIIQQHY-UHFFFAOYSA-N 375.449 5.266 0 50 GKAA CCCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C2CCCCC2)no1 95523103 DATRJRRMFFFMPM-HSZRJFAPSA-N 391.515 5.428 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(C)C)cc1 100727484 UFJAMOGBSPXGRZ-UYAOXDASSA-N 391.298 5.528 0 50 GKAA CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3 1501008879 AUNLIRXIJAVBNM-DUWMWXHWSA-N 382.632 7.661 0 50 GKAA Cc1ccc(NC(=O)c2ccccc2Cl)c(NC(=O)c2ccccc2Cl)c1 656391 RIVUABOXFZOFMP-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA Cn1c(-c2c(-c3ccc4ccccc4n3)cnc3ccccc23)nc2ccccc21 720912 LHJVWCZYHUPHHZ-UHFFFAOYSA-N 386.458 6.004 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1Br 725786 RZJYREJHEBEYTN-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA O=C(CC(=O)Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1 1028401 HTPQMIJQFRJNLH-UHFFFAOYSA-N 392.069 5.268 0 50 GKAA O=C1C[C@H](c2ccccc2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21 1123593 DRKZXBOKVKSPCI-CQSZACIVSA-N 376.268 5.129 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1 1156499 HEMZJTBPINWCQC-UHFFFAOYSA-N 390.414 5.214 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)c1 1172633 YMKLZANWSXCKIO-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA CC(C)(C)c1cc(C(=O)Nc2nnc(-c3ccccc3)s2)cc(C(C)(C)C)c1 2053389 HKYDLHUHBGMWAC-UHFFFAOYSA-N 393.556 6.052 0 50 GKAA O=C(Nc1c(F)c(F)c(F)c(F)c1F)C1c2ccccc2Oc2ccccc21 2114986 UHSUTENWXPNCTM-UHFFFAOYSA-N 391.295 5.258 0 50 GKAA Cc1ccc2c(c1)NC(C)(C)c1sn(Cc3ccc(Cl)cc3)c(=S)c1-2 2927589 MRQNSBNCKAKRDX-UHFFFAOYSA-N 386.973 6.617 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)C(c1ccccc1)c1ccccc1 2955570 CAVWPRZSFGLCOJ-UHFFFAOYSA-N 389.804 6.129 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)NCC1(c2ccccc2)CCOCC1 4871940 FTRMWOFMNIGIKN-UHFFFAOYSA-N 399.534 5.073 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@@]21C 5761088 QSVJYFLQYMVBDR-CMNOFMQQSA-N 394.643 7.251 0 50 GKAA in-vitro,metabolite CC(C)c1nc2cc(C(=O)NCc3cnc(-c4ccccc4)s3)ccc2o1 12301731 CJOAMEJOZWZTMP-UHFFFAOYSA-N 377.469 5.005 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=CC3 13387069 VUKORTMHZDZZFR-OCNOMSDXSA-N 384.648 7.453 0 50 GKAA O=C(O)Cc1sc(-c2ccc(Br)cc2)nc1-c1ccc(F)cc1 71770893 NRZRRKRBDRAFDE-UHFFFAOYSA-N 392.249 5.006 0 50 GKAA Cc1ccc2nc(C)c(C)c(C(=O)N(C)Cc3cc(-c4ccccc4)on3)c2c1 95501168 BYEMVFIRNCTWQJ-UHFFFAOYSA-N 385.467 5.087 0 50 GKAA Cl[C@@]1(c2ccccc2)C[C@@H]1c1ccccc1[C@H]1C[C@]1(Cl)c1ccccc1 252428367 ZTMAZDZHIQGQFI-YCAMKHIRSA-N 379.330 6.930 0 50 GKAA O[C@@H](c1ccccc1)[C@H](NCc1ccc(C(F)(F)F)s1)c1ccccc1 813783129 LQIDOSRFOLBJFK-MOPGFXCFSA-N 377.431 5.331 0 50 GKAA Cc1nc(-c2ccccc2)[nH]c1C(=O)Nc1cc(-c2ccccc2)c(C)c(C)n1 1857721368 LPDXSXXPZSNUNF-UHFFFAOYSA-N 382.467 5.316 0 50 GKAA CC(C)[C@H](NC[C@@H](O)CO[C@@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875343914 YECLEOKSKADBIN-RVHYNSKXSA-N 396.358 5.419 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NCc2ccccc2C)c2cnccc2c1 2325842625 CPDRSFWRSPXWSC-UHFFFAOYSA-N 381.479 5.716 0 50 GKAA CCOc1ccc(-c2cc(C(=O)OCC(=O)C(C)(C)C)c3ccccc3n2)cc1 987254 SNIMMYXRICXIAW-UHFFFAOYSA-N 391.467 5.073 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(C)c(-c4ccccc4)c3n2)cc1 1067246 WCKQIGMRDOIUAL-UHFFFAOYSA-N 383.373 5.399 0 50 GKAA S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(Cl)cc1Cl 1110355 JYXFAUMGYKXNII-UHFFFAOYSA-N 389.307 6.595 0 50 GKAA COc1ccc([C@@H](C)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1OC 1156489 CUHKVJHMNQLSMQ-GOSISDBHSA-N 389.495 5.055 0 50 GKAA Cc1cc(Br)ccc1NC(=O)COc1ccc(C(C)(C)C)cc1 1158485 HFPPHOKHGLTDFS-UHFFFAOYSA-N 376.294 5.073 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc(Br)cc2C(C)C)cc1 1163481 XMFFXPRPJJNORP-UHFFFAOYSA-N 376.294 5.152 0 50 GKAA O=c1c(-c2ccccc2Cl)coc2cc(OCc3ccc(F)cc3)ccc12 1748322 QGIOLUNFDKOQOY-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 2323851 AXPAZLNTTIYSRC-UHFFFAOYSA-N 389.842 5.238 0 50 GKAA Fc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 2747911 RNBUUCMQCORKNL-OAHLLOKOSA-N 387.332 5.577 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Oc3ccc4c(C)cc(=O)oc4c3)sc2c1 2980782 GKCTVJWCFNIWST-UHFFFAOYSA-N 384.840 5.497 0 50 GKAA CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12 4215129 FGGFIMIICGZCCJ-UHFFFAOYSA-N 382.592 7.026 0 50 GKAA in-man CC[C@@]1(C)C[C@@](CCNCc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1 4833763 KHNRMMLORMRALV-ZEQRLZLVSA-N 385.523 5.231 0 50 GKAA Fc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccc(Cl)cc3Cl)C2)cc1 5073968 SPSKATNVXSNGNC-OAQYLSRUSA-N 385.269 6.488 0 50 GKAA C[C@@H](CCC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccccc1Cl 6408843 INFOHHHSMCGDRC-ZDUSSCGKSA-N 379.287 5.377 0 50 GKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 13616359 VMDBPNNUEHBEAV-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O 13815413 NVBNDZZLJRYRPD-UHFFFAOYSA-N 375.403 5.106 0 50 GKAA aggregator,in-vitro FC(F)(F)c1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 20605914 RFIAALLMCAOKHI-UNMCSNQZSA-N 394.396 5.948 0 50 GKAA Cc1cnc([C@H](C)Nc2nc(N[C@H](C)c3ncc(C)s3)ncc2Cl)s1 170673595 ZMZSGLLOBLNYTN-WDEREUQCSA-N 394.957 5.006 0 50 GKAA Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCC[C@H]2c2cccn2C)c1 230008214 FHVSZSPDDLNBLU-BJKOFHAPSA-N 387.527 5.159 0 50 GKAA COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCCC2 689027 IDICQQZGCDLESU-UHFFFAOYSA-N 378.881 5.101 0 50 GKAA Cc1ccc2n1CCN(c1nc(-c3ccc(Br)cc3)cs1)[C@@H]2C 717083 YEVPWMFZZWJJMA-CYBMUJFWSA-N 388.334 5.264 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccc2c(c1)OCCO2 1112946 GZUMNWOQNQIJNH-UHFFFAOYSA-N 396.446 5.234 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)O[C@H](c1ccccc1)C(F)(F)F 2355043 DJHJWHAOZRKTSH-QGZVFWFLSA-N 395.764 5.764 0 50 GKAA O=[S@@](CC(O)(c1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl 3128213 JUQNPUVUGMRWSE-RUZDIDTESA-N 391.319 5.037 0 50 GKAA c1ccc(-c2n[nH]c([C@@H]3COc4ccccc4O3)c2-c2nc3ccccc3[nH]2)cc1 5071864 NCCCIIBJJNWHHB-FQEVSTJZSA-N 394.434 5.133 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 5715003 KBHKRJMDQIGZAT-RBBKRZOGSA-N 384.882 5.929 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1 6048151 WJKXCLMSYAMXOX-LADGPHEKSA-N 388.442 5.467 0 50 GKAA Cc1ccccc1OC1CCN(Cc2nc(-c3sccc3C)oc2C)CC1 12092112 WVVCDJPBBIILSR-UHFFFAOYSA-N 382.529 5.372 0 50 GKAA Sc1nnc([C@@H](Sc2ccccc2)c2ccccc2)n1Cc1ccco1 17077622 UPUHYWNIWZSWQH-SFHVURJKSA-N 379.510 5.090 0 50 GKAA Cc1cccc(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 19594557 OCJYIGYOJCODJL-VWLOTQADSA-N 390.958 5.556 0 50 GKAA aggregator,biogenic,fda CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n([C@@H](C)CC)c3n2)cc1 20603613 AJOUSKZEQQZIOV-NSHDSACASA-N 389.471 5.592 0 50 GKAA Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 21799282 BEBAYMUGLJEHOX-UHFFFAOYSA-N 389.478 5.148 0 50 GKAA CC(C)n1cc(-c2cc(C(=O)N3[C@@H](C)CCC[C@H]3C)c3ccccc3n2)cn1 63835588 SFTVDQIUKOUFTM-CALCHBBNSA-N 376.504 5.082 0 50 GKAA CN1CCCC[C@@H](n2cc(C(=O)c3cccc4ccccc34)c3ccccc32)C1 95705011 ZDCZZWAEXISRJF-HXUWFJFHSA-N 382.507 5.682 0 50 GKAA in-vitro Cc1cc(-c2nc(C3CC3)no2)ccc1NC(=O)c1cscc1C(F)(F)F 888100838 AECXBSJPWNSNAK-UHFFFAOYSA-N 393.390 5.255 0 50 GKAA Cc1nn(-c2ccccc2)c(C)c1COC(=O)c1ccc(C2CCCCC2)cc1 1875254703 ABJKSMCXJVOTGH-UHFFFAOYSA-N 388.511 5.894 0 50 GKAA COc1cccc(-c2c(C(=O)OC(C)(C)C)cc(O)c3ccc(OC)cc23)c1 639830 CGDMDXJXVPCFDX-UHFFFAOYSA-N 380.440 5.185 0 50 GKAA CC[C@H](NC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1ccc(C)cc1 649150 GOOHOEKCICBFPZ-KRWDZBQOSA-N 386.854 5.632 0 50 GKAA O=C(CSc1ccc(C(F)(F)F)cc1Cl)Nc1ccc(F)c(Cl)c1 719149 DUXXNTFXWPJZRJ-UHFFFAOYSA-N 398.208 5.882 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 1206720 PGEXCYCRJZQKFV-KPKJPENVSA-N 390.826 5.506 0 50 GKAA CC(C)Oc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl 1392341 DSJYNCXGJPQFDR-UHFFFAOYSA-N 394.707 5.235 0 50 GKAA CC(C)(C)[C@@H]1CC=C2C(=C(Nc3cccc(F)c3)C(=O)N2c2cccc(F)c2)C1 1422867 JZDDHRHZCCAERQ-OAHLLOKOSA-N 394.465 6.018 0 50 GKAA CCc1cc2c(=O)c(-c3ccccc3Cl)coc2cc1OCc1ccccc1 1827052 MVCJFPPAZZCWRN-UHFFFAOYSA-N 390.866 6.255 0 50 GKAA biogenic O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(Cl)cc3Cl)cc2o1 1904859 OETKYDZTCVQJOK-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA CCCCSc1nnc(-c2ccc(NC(=O)/C=C/c3ccccc3)cc2)n1C 2185524 GGCRQUCDFPDLRV-XNTDXEJSSA-N 392.528 5.026 0 50 GKAA ClC(Cl)=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 2566913 RUYUCCQRWINUHE-UHFFFAOYSA-N 379.712 7.296 0 50 GKAA in-vitro C[C@@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl 2998159 FJNFZOHIRVTQHO-JTQLQIEISA-N 380.115 5.247 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)NCCC12CC3CC(CC(C3)C1)C2 4651356 OVDCXJJCXGTCOG-UHFFFAOYSA-N 382.331 5.095 0 50 GKAA Cc1ccccc1-c1cc(C(=O)Nc2cccnc2)c2ccc(Cl)c(C)c2n1 5048799 LIZBYTQCPDQYFK-UHFFFAOYSA-N 387.870 5.819 0 50 GKAA COc1ccc(C2=NN(c3ccccc3Cl)[C@H](c3ccccc3F)C2)cc1 5073991 GFBOARCNIHKMEV-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA COc1ccccc1OC1CCN(Cc2nc(-c3ccc(C)s3)oc2C)CC1 11813721 LAFOIWZBUPFRRJ-UHFFFAOYSA-N 398.528 5.072 0 50 GKAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)[nH]1 12433637 GDQRWUUVPARUJN-XMMPIXPASA-N 388.490 5.049 0 50 GKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2ccccc2Cl)n1 13330955 JFCCOUQGWNBDHB-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n([C@H](C)CC)c3n2)cc1 20603611 AJOUSKZEQQZIOV-LLVKDONJSA-N 389.471 5.592 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(C)c3C)cc2)n1 64801244 DSEVZRMRPNAFTN-UHFFFAOYSA-N 390.491 5.221 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C 677712 ZPGMUXXQGIOTEU-UHFFFAOYSA-N 391.311 5.359 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)cc1 1112842 UMYRQLFDAXUQOV-UHFFFAOYSA-N 398.796 5.987 0 50 GKAA CCCc1sc(N(C(=O)CC)c2cccc(F)c2)nc1-c1ccc(C)cc1 1140814 OLSXHVZUNLRZED-UHFFFAOYSA-N 382.504 6.285 0 50 GKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccccc3)ccc2Cl)cc1Cl 1168978 PFPMJJZQTUTJMT-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CCc1ccccc1 2815350 ZVMKYTDMFYDWSE-UHFFFAOYSA-N 379.481 5.163 0 50 GKAA O=C(O)c1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2878759 GWDLZOHTCCACCZ-UHFFFAOYSA-N 375.247 5.014 0 50 GKAA O=C(Nc1nc(-c2ccccc2)c(-c2ccc(Cl)cc2)s1)c1cccs1 2979020 FZVVTTZCBZUXOT-UHFFFAOYSA-N 396.924 6.444 0 50 GKAA Cc1ccc(NC(=O)c2sc3ccccc3c2Br)cc1Cl 4542603 ZRNJBUIQPCLKNB-UHFFFAOYSA-N 380.694 5.878 0 50 GKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 4646414 ALQWKDKDTVBMEO-UHFFFAOYSA-N 377.532 5.093 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3C2CCCCC2)cc1 6048160 OVBSBQHWACGNJH-ISKFKSNPSA-N 376.500 5.535 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cccs1)O2 6048357 JAKARRLCNQEAFL-UGKGYDQZSA-N 376.481 5.389 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(F)cc3)C2)c(=O)o1 13122483 GLGGDGYWFOUPEA-LJQANCHMSA-N 381.428 5.151 0 50 GKAA COc1ccc2nc(Sc3c(-c4ccccc4)c4ccccc4[nH]c3=O)[nH]c2c1 18106459 LMUJKBVUWHXJBK-UHFFFAOYSA-N 399.475 5.231 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 36129781 WYGFRXFLYCUKSU-FGZHOGPDSA-N 376.839 5.666 0 50 GKAA CC(C)n1ccnc1[C@@H]1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1 95530419 GDNHWRBSMCXNOP-LJQANCHMSA-N 389.499 5.276 0 50 GKAA COc1ccccc1[C@H]1CC(c2ccsc2)=NN1C(=O)c1cccc(Cl)c1 252509276 YJDHAGXXDMDFEW-LJQANCHMSA-N 396.899 5.402 0 50 GKAA CC(C)CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)O)cc1 1775965169 HMGPYNKCSOMQPV-JLHYYAGUSA-N 376.456 5.062 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2COc2ccccc2)c2c(c1)[C@@H](C)CCN2 2325842920 MZCCJYBRWNDVRI-SFHVURJKSA-N 386.495 5.745 0 50 GKAA Cc1ccc(-n2ccn(Cc3ccc(C4CCCCC4)cc3)c2=O)cc1Cl 2325864437 OQTZPXMDMUWWIJ-UHFFFAOYSA-N 380.919 5.697 0 50 GKAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2ccc3sccc3c2)c1 2325869583 UYFMFUUNMGPBRG-UHFFFAOYSA-N 387.460 5.197 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1cccc(Cl)c1Cl 2325871573 QNZIJZAMEPWLJN-LJQANCHMSA-N 385.294 5.448 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC[C@](C)(C(=O)O)C3(C)C)cc2)c1C 629873 DJSQHDSOHDWBAC-YADARESESA-N 395.499 5.561 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1 1139097 CHXZHZJJXJCGPW-ZHACJKMWSA-N 380.831 5.146 0 50 GKAA COc1ccccc1C(=O)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 1166242 AGEWBXHVZCYETJ-UHFFFAOYSA-N 386.451 5.681 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 1170141 DVMHODKQLNWFLB-UHFFFAOYSA-N 398.595 5.927 0 50 GKAA CCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)cc1 2336262 MSQCRQLMOUKTQD-UHFFFAOYSA-N 393.830 5.194 0 50 GKAA COc1ccc(CSc2nnc(SCc3ccccc3Cl)s2)cc1 2390716 AIJOHVMJEJGVQY-UHFFFAOYSA-N 394.974 5.785 0 50 GKAA CCOc1ccccc1-c1cc(C(=O)N2CCCC2)c2cc(Cl)ccc2n1 2867605 ZKOZVSAOEBFPPY-UHFFFAOYSA-N 380.875 5.190 0 50 GKAA CC(C)COP(=O)(OCC(C)C)[C@@H](Nc1ccccc1)c1ccc(F)cc1 2918305 UVUMVPUPXCSFJN-OAQYLSRUSA-N 393.439 6.475 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@H](c2ccccc2)C1(Cl)Cl 2947988 YEHMDYLWDRNRGB-KBPBESRZSA-N 375.082 5.519 0 50 GKAA CCCCc1cc(=O)oc2cc(OCc3ccccc3Br)ccc12 2995682 NBFZXNHVCIOFDU-UHFFFAOYSA-N 387.273 5.477 0 50 GKAA O[C@@]1(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=C2CCCCCC2=N1 5714974 KVHOMNBSDVGMQH-JOCHJYFZSA-N 386.322 6.401 0 50 GKAA CCC1(CC)O[C@H](c2cccc(I)c2)Nc2ccccc21 137336870 MALVVXJPRLQSLG-QGZVFWFLSA-N 393.268 5.447 0 50 GKAA C[C@@H](CC(=O)c1cccs1)NC(=O)c1sc2cc(Cl)ccc2c1Cl 1875310442 PLUGXXUUZCIGIC-VIFPVBQESA-N 398.336 5.661 0 50 GKAA CCCCC(C(=O)N1CCCc2occc2C1)(c1ccccc1)c1ccccc1 2325825395 ORKJSXPJIVNAPS-UHFFFAOYSA-N 387.523 5.731 0 50 GKAA O=C(Nc1cccc(Br)c1)C1C(c2ccccc2)=C1c1ccccc1 840468 NVQQMOLNIISBRT-UHFFFAOYSA-N 390.280 5.628 0 50 GKAA CCCCOc1ccccc1NC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1 1787284 XEMHMZFGRSKOEJ-INIZCTEOSA-N 375.896 5.542 0 50 GKAA CC(=O)O[C@@H]1c2cc(C)ccc2N[C@H](c2ccc(Cl)cc2Cl)C1(C)C 2138504 QCQAYMYUDXYUKY-RTBURBONSA-N 378.299 6.099 0 50 GKAA CCn1c(SCc2ccc(Br)cc2)nnc1-c1cccs1 2370515 TVUKXMVXBQEEDL-UHFFFAOYSA-N 380.336 5.081 0 50 GKAA O=C(Oc1ccccc1Cl)c1ccc(COc2cccc3ccccc23)o1 2753101 GPQAOLZDSJONOY-UHFFFAOYSA-N 378.811 5.884 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(CSc2ccccc2)cc1 2856060 POTJGQVINURAMI-UHFFFAOYSA-N 388.319 6.538 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccccc2OC(F)(F)C(F)F)cc1 3003675 PHHAEOGFKASCGR-UHFFFAOYSA-N 385.357 5.355 0 50 GKAA O=C(Nc1cccc(Br)c1)c1ccc(-c2ccccc2Cl)o1 4542691 PKXGVTYIRGRCGX-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA COc1cc(-c2ccccc2O)ccc1-c1ccc(-c2cccc(O)c2)c(OC)c1 4566065 ZRQDGJOZFKMLPH-UHFFFAOYSA-N 398.458 6.116 0 50 GKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)[C@@H](C(=O)O)C1 4651947 IAJMHXAPLGFHOT-ROUUACIJSA-N 398.528 5.121 0 50 GKAA FC(F)(F)c1ccccc1NC(=S)NCc1cc2cc(Cl)ccc2[nH]1 6633609 JVHQRZMYGYHBJP-UHFFFAOYSA-N 383.826 5.327 0 50 GKAA CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccc(O)cc1 8602413 DODQJNMQWMSYGS-QPLCGJKRSA-N 387.523 5.702 0 50 GKAA in-man CCN(CC)C(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 12138578 QDZYNNMGIGEOED-UHFFFAOYSA-N 386.904 5.289 0 50 GKAA Oc1ccc(C2(c3ccc(O)c(Cl)c3)OSc3ccccc32)cc1Cl 166698461 XGIOMRGGLGVFRF-UHFFFAOYSA-N 391.275 5.734 0 50 GKAA O=C(N[C@@H](c1ccccc1)c1cccs1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 222004529 MKNSDKPDGJXQKG-HQQLLVQHSA-N 385.960 5.532 0 50 GKAA CC(C)[C@@H](C)/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 257357884 QOXPZVASXWSKKU-HTJNBLLKSA-N 398.675 7.411 0 50 GKAA CCC[C@@H](N[C@@H]1COc2cc(F)cc(F)c21)c1ccc(Oc2ccccc2)cc1 2325822136 FPZDTBBJXJWPKY-FGZHOGPDSA-N 395.449 6.322 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)Cc3cccs3)c(C)c2)cc1C 693112 VHWNCZPBZTWZPY-UHFFFAOYSA-N 378.497 5.107 0 50 GKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccccc1C 703770 PXHAGKYGYGPHPC-UHFFFAOYSA-N 384.273 5.101 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(CN2CCCC2)cc1 778706 KPBSHWJVTNMQBO-UHFFFAOYSA-N 395.890 5.152 0 50 GKAA CC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc12 944062 QDZPCJJAGWXDHC-UHFFFAOYSA-N 385.485 5.042 0 50 GKAA CCN(CC)c1ccc(Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc1 948689 JBQNVWGNJFLHCJ-UHFFFAOYSA-N 383.517 5.417 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c1 1158677 SLOTWBBTBWAMPY-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA COc1ccc(-c2nc(NC(=O)c3cccc(Cl)c3)sc2C)cc1OC 1170089 HPMATEBIICTIOS-UHFFFAOYSA-N 388.876 5.041 0 50 GKAA COc1ccccc1[C@H](CCN[C@H](C)c1ccccc1)[C@H]1CCOC(C)(C)C1 2151434 LEYZFLIHBYLOSI-BAGYTPMASA-N 381.560 5.725 0 50 GKAA biogenic Cc1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)cc1C 2350434 VNKBCIRGIPDZJD-UHFFFAOYSA-N 380.582 6.830 0 50 GKAA Fc1ccc(-c2nnc(-c3ccccc3-c3ccc(C(F)(F)F)cc3)o2)cc1 2497300 QHQZMZJSSCOZFE-UHFFFAOYSA-N 384.332 6.229 0 50 GKAA CC[C@H](C)c1ccccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2988913 AZHSDNJJLBRMCO-FDDCHVKYSA-N 375.537 6.672 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(C)C)cc1 5498389 UFJAMOGBSPXGRZ-AZUAARDMSA-N 391.298 5.528 0 50 GKAA CCCCN(CCCC)C(=O)c1cc(-c2cccnc2)nc2ccc(C)cc12 6389381 AJPMLINQVDRMJC-UHFFFAOYSA-N 375.516 5.648 0 50 GKAA COc1ccccc1-c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 9138005 YIMFLVAHKRWACU-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 20604618 KFAXLDVIRVDNES-UHFFFAOYSA-N 385.364 5.613 0 50 GKAA COC1=CC2=CC[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 43758912 HZGAVSXFQLVPQO-PRXCMFSISA-N 398.675 8.168 0 50 GKAA Cc1ncoc1C(=O)NCc1cc(Cl)cc2c(C)c(-c3ccccc3)[nH]c12 71746121 GDCBVLFLDQPLOS-UHFFFAOYSA-N 379.847 5.023 0 50 GKAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@H](c1ccccc1)C1CCCC1 827648898 HCFVEKFSWASDAB-HSZRJFAPSA-N 390.527 5.144 0 50 GKAA CSc1ccc2nc(N[C@H]3CCCN(Cc4cccs4)C3)cc(C)c2c1 1529185733 PQESZPQPQJGTNS-INIZCTEOSA-N 383.586 5.403 0 50 GKAA O=C(NCCC1CCCC1)c1ccccc1C(=O)c1ccc(Cl)c(Cl)c1 1875357351 CWARIAWRLBHINB-UHFFFAOYSA-N 390.310 5.535 0 50 GKAA CC(C)[C@H](Sc1ccccc1)C(=O)N1CC(C)(C)[C@@H]1c1nccn1CC1CC1 2325828721 PJINDUGYIBMYMP-PMACEKPBSA-N 397.588 5.020 0 50 GKAA O=C(NCCCCc1ccccc1)N[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1 2325866510 NRSFICLHLINQAG-RBBKRZOGSA-N 384.951 5.688 0 50 GKAA O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1ccc2ccccc2c1 828914 UULWXZUUNYPCLB-UHFFFAOYSA-N 383.856 5.153 0 50 GKAA Cc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C 1154132 OHTQPLXIUBCWHF-UHFFFAOYSA-N 378.541 5.108 0 50 GKAA aggregator Cc1cc(Cl)ccc1NC(=O)CSCc1cccc(Br)c1 1171566 LAIJVDLHXTWAMQ-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA COC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1 1777263 PFAQXBSHRFTLPB-UHFFFAOYSA-N 395.871 5.542 0 50 GKAA O=C1c2ccccc2C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@@H]12 2518899 WTZRCYJMLMTFRC-GDLZYMKVSA-N 396.489 7.035 0 50 GKAA CC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)Nc1ccccc1F 2841251 UICBXKULSOWKKR-UHFFFAOYSA-N 396.487 5.791 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1 2970807 MSBMXZXXUIUNGX-UHFFFAOYSA-N 399.277 5.427 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2cc(C)ccc2Cl)c(OC)c1 2983559 VHAKWGWSKBJVHR-SNAWJCMRSA-N 376.880 5.165 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(C)c(C)c4)nc32)cc1 20602841 MBTGNVYVIOXVNM-UHFFFAOYSA-N 393.437 5.959 0 50 GKAA Clc1ccc(-c2cs/c(=N/c3ccccc3)n2CCc2ccccc2)cc1 100834124 XGVNWZITGQTNDB-WJTDDFOZSA-N 390.939 6.345 0 50 GKAA CCCC[C@H](CC)COB(OC[C@@H](CC)CCCC)OC[C@H](CC)CCCC 169808260 DLVYHYUFIXLWKV-KMDXXIMOSA-N 398.481 7.670 0 50 GKAA CCN(CC)C(=O)c1ccc(NCc2ccc(-c3ccccc3OC)cc2)cc1 170615588 DOVUSEHRCXEKDP-UHFFFAOYSA-N 388.511 5.456 0 50 GKAA CC(C)C[C@H](CNCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(=O)O 263507238 WEUQOMLMRQWCFF-MRXNPFEDSA-N 395.421 5.334 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Br)cc2)c1 1136984 UGDJIXNAOXJNGK-UHFFFAOYSA-N 395.684 5.093 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)cc1 1195418 NFDMBDNPUDBJJD-UHFFFAOYSA-N 385.419 5.111 0 50 GKAA Cc1c(C)c(C)c(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)c(C)c1C 1216269 OUACUKVUYULBKA-UHFFFAOYSA-N 386.495 5.733 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1ccccc1)c1ccccc1 2084152 WKCMWFHXKMSQRC-IBGZPJMESA-N 387.426 6.178 0 50 GKAA Cc1nn2c(NC[C@H]3CCCO3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2426966 BBDMYTUKEBDNPK-QGZVFWFLSA-N 398.938 5.247 0 50 GKAA CCOC(=O)c1cc([C@H](C)c2ccccc2)sc1NC(=O)c1csc(C)c1 2760400 DMECOTVQGDYIOR-CQSZACIVSA-N 399.537 5.699 0 50 GKAA Cc1cc(Br)cc(C)c1OCCCOc1cccc2cccnc12 2991047 YMEWKKNWIJFRBW-UHFFFAOYSA-N 386.289 5.462 0 50 GKAA CC(C)(C)C(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCC2 4568499 MSSUKRGMQDATEN-UHFFFAOYSA-N 392.524 5.627 0 50 GKAA Cc1cc(NC(=O)c2ccc(Cl)cc2)ccc1-c1cc2ccccc2oc1=O 4673315 ZBHZPMBNJSDWCQ-UHFFFAOYSA-N 389.838 5.674 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(O)c(-c2nc3ccccc3o2)c1 5094699 PNMLZCNKHWVQAC-UHFFFAOYSA-N 394.814 5.115 0 50 GKAA CCCOc1cccc(-c2nnc(NC(=O)Nc3cccc(Cl)c3)s2)c1 8738744 XKEIQSLLVPPBIZ-UHFFFAOYSA-N 388.880 5.291 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)cc2)cc1 18155547 ZJWKSAIALILKEX-OYRHEFFESA-N 377.484 5.456 0 50 GKAA Fc1ccc(-n2ncc3c(C(F)F)cc(-c4cccc5ccccc45)nc32)cc1 20615175 PZSRMUWNWPUJKQ-UHFFFAOYSA-N 389.380 6.317 0 50 GKAA Cc1ccc2oc(C(=O)NC[C@@H](c3cccs3)N3CCCCC3)c(C)c2c1 28293267 PXSITLVAWQGVJE-SFHVURJKSA-N 382.529 5.068 0 50 GKAA C[C@@H](OCc1ccccc1)c1oc2ccc(F)cc2c(=O)c1-c1cccc(F)c1 224861671 RHAHVVLXMMZSSR-OAHLLOKOSA-N 392.401 6.016 0 50 GKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccco1 2325736776 PNDCQWKXEXFANE-LJQANCHMSA-N 388.250 5.041 0 50 GKAA COc1cc(NC(=O)CC(c2ccccc2)c2ccccc2)c(OC)cc1Cl 1097950 ZDCMPNYYEXACDQ-UHFFFAOYSA-N 395.886 5.518 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(N2CCCC2)c(Cl)c1 1145253 VXQPNOHQIWRLEO-UHFFFAOYSA-N 399.705 5.265 0 50 GKAA O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cc1Cl)c1ccco1 1147361 LERSFCBPIJVSHD-UHFFFAOYSA-N 375.211 5.091 0 50 GKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2 1215114 NOSJDKKGBOGTBJ-UHFFFAOYSA-N 394.496 5.287 0 50 GKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12 2762583 RDSZPVLJJMVCAT-UHFFFAOYSA-N 398.462 5.257 0 50 GKAA O=C(Nc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccco1 2988349 BKLAWVCSFFOKQR-UHFFFAOYSA-N 396.446 5.303 0 50 GKAA Cc1ccc([C@H](CCNCc2ccc3c(c2)OCO3)[C@@H]2CCOC(C)(C)C2)cc1 2999348 SITWCUIJMOZYAD-YADHBBJMSA-N 395.543 5.192 0 50 GKAA O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCCN(Cc2cccc3cnccc23)C1 11997309 NPIQXULHMUPMHF-LJQANCHMSA-N 398.428 5.349 0 50 GKAA CSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)c1 13331365 YNPNBHUOMVCRPQ-UHFFFAOYSA-N 384.480 5.053 0 50 GKAA O=S1(=O)[C@@]23CCCCCCC/C=C\CCCCCCC[C@@]1(CCCC2)CC3 43199203 IZTQUULRPBKURG-NTBXWONESA-N 394.665 7.278 0 50 GKAA C/C=C1\C=C2C(C)(C)C=C[C@@]2(C)[C@H](O)[C@H]2C[C@@H](C)[C@H](OCc3ccccc3)[C@H]2C1 95851247 XGGQUTFLHAILGJ-UFTUWREPSA-N 392.583 6.084 0 50 GKAA CCCc1nc(C)c(C(=O)O[C@H](c2nc3ccccc3o2)C(F)(F)F)s1 225553296 SGNYWNZMHJSBBJ-CQSZACIVSA-N 384.379 5.006 0 50 GKAA c1csc(C2=NN3[C@H](c4cccc5ccccc45)Oc4ccccc4[C@H]3C2)c1 229819201 KCBLFJXAJJNGNV-QPPBQGQZSA-N 382.488 6.144 0 50 GKAA COC(=O)/C=C/c1cccc(NCc2ccc(-c3ccc(N(C)C)cc3)cc2)c1 498050472 BIKUFJLYWZKUMI-CXUHLZMHSA-N 386.495 5.218 0 50 GKAA Cn1nc(C(F)(F)F)cc1-c1ccc2c(C(=O)O)cc(-c3ccccc3)nc2c1 2325862543 YFJSUIMVJCRUQI-UHFFFAOYSA-N 397.356 5.019 0 50 GKAA O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl 715855 ARZLCQWKAMIGIC-UHFFFAOYSA-N 391.298 5.262 0 50 GKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21 825995 JTPBHSOTKJMPKR-HOYKHHGWSA-N 384.479 5.220 0 50 GKAA CC(C)OC(=O)c1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1 943615 GFRXXWSANRWKAM-UHFFFAOYSA-N 387.479 5.289 0 50 GKAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(COc3ccccc3)cc2)cc1 1122525 AKCTUHBXDCKWKL-UHFFFAOYSA-N 388.467 5.112 0 50 GKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cc2ccccc2o1 1178880 WICTZMDVYVNICH-UHFFFAOYSA-N 398.793 5.232 0 50 GKAA CCc1ccc(OCCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1773489 BLUDQKAGLNZHOJ-UHFFFAOYSA-N 385.813 5.719 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(Cl)c1 2059460 JXOOLYGUTOXXEL-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3ccc(Cl)cc3)c3ccccc3n2)cc1 2073038 VXUVRYYWUAUHPY-UHFFFAOYSA-N 389.838 5.783 0 50 GKAA COc1ccc(-c2nc3c(C(C)(C)C)cc(C(C)(C)C)c(O)c3o2)cc1OC 2266863 TXOWLRMJTIBUJE-UHFFFAOYSA-N 383.488 5.813 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 2311838 MEPJCQOWCCADRL-IERDGZPVSA-N 376.887 5.932 0 50 GKAA O=C(N[C@H](c1ccccc1)c1ccc2c3c(cccc13)CC2)c1ccccc1Cl 2845662 QVCICGKJOCYJEC-RUZDIDTESA-N 397.905 6.111 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 2982166 HBERGVNQVRLPAF-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Cc1c(C(=O)O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 4203926 CYAYCOCJAVHQSD-UHFFFAOYSA-N 381.646 5.506 0 50 GKAA in-vitro c1ccc(C(Nc2ccc3ccccc3c2)(c2ccccc2)c2ccccc2)cc1 4772971 UQUGSUJBNLZXCL-UHFFFAOYSA-N 385.510 7.244 0 50 GKAA COc1ccc(CCC(=O)N[C@@H](c2nc3ccccc3n2C(C)C)C(C)C)cc1 252506270 VXZWMOSDDNVUKF-HSZRJFAPSA-N 393.531 5.072 0 50 GKAA COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)c1c[nH]c2cc(Cl)ccc12 263588632 WJORPUZBWVHBQL-LJQANCHMSA-N 393.874 5.119 0 50 GKAA CCC[C@H](c1nc(-c2nc(C)cs2)nn1[C@@H](C)C1CCOCC1)C(C)C 1875347656 BDZHFUINCFEGMK-RDJZCZTQSA-N 376.570 5.237 0 50 GKAA Cc1ccc2nc(-c3cc(Br)c(N)c(Br)c3)sc2c1 626294 QIDGKIRSXPYFSO-UHFFFAOYSA-N 398.123 5.379 0 50 GKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(C)cc1 1797491 DPMMNDMECRZRTA-UHFFFAOYSA-N 384.475 6.300 0 50 GKAA Cc1sc2ncn(Cc3ccc(C(C)(C)C)cc3)c(=O)c2c1-c1ccccc1 1971245 ZMAWHMUVGKKBPY-UHFFFAOYSA-N 388.536 5.779 0 50 GKAA COC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCC2 2082057 XBUOQBMZJIBPIY-UHFFFAOYSA-N 398.311 5.363 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2o1 2679587 BRJHSYDBVOHQGA-UHFFFAOYSA-N 391.448 5.590 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1 4906539 BJWUKRURNYICKY-CQSZACIVSA-N 376.294 5.289 0 50 GKAA C[C@H](NC(=O)c1cncc(Br)c1)c1ccc(-c2ccccc2)cc1 5662453 FFJYJYSZDVKMTN-AWEZNQCLSA-N 381.273 5.002 0 50 GKAA c1ccc(Cn2cc(CNCc3ccco3)c(-c3cc4ccccc4o3)n2)cc1 12432598 JGHUNLVYGFJMBB-UHFFFAOYSA-N 383.451 5.227 0 50 GKAA CCCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 13961163 ORVOCTFQVWIPMI-UHFFFAOYSA-N 399.363 5.827 0 50 GKAA Cc1ccccc1OC1CCN(Cc2nc(-c3ccc(F)cc3F)oc2C)CC1 15064386 PNLXJYBGVFEGAN-UHFFFAOYSA-N 398.453 5.280 0 50 GKAA CC1=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1 17987007 ZHPHBZCWGGOMDX-FGZHOGPDSA-N 389.495 5.622 0 50 GKAA CCCCC[C@@H](C)n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21 27636674 HVIWIQFCDXFBDK-LJQANCHMSA-N 383.535 7.475 0 50 GKAA in-vitro CCCCCCn1c(=O)c(C(=O)Nc2cc(C)ccc2C)c(O)c2ccccc21 100658345 XYKOAYLTAVWVBD-UHFFFAOYSA-N 392.499 5.157 0 50 GKAA C[C@@H]1CC[C@]2(C[C@@H]3[C@H](C[C@@H]4[C@@H]5CC[C@@H]6CCCC[C@@H]6[C@@H]5[C@H](O)C[C@]34C)O2)OC1 253590176 CUKVYWXDZUNVHV-KYUSMKJQSA-N 388.592 5.158 0 50 GKAA Cc1nc(-c2ccc(F)c(F)c2)sc1C(=O)N1C[C@H](C)Cc2ccccc21 2325776559 YPTOHWWWCAQADS-GFCCVEGCSA-N 384.451 5.236 0 50 GKAA Cc1ccccc1OCCn1cc(C(=S)N2CCCCC2)c2ccccc21 665124 CFQBIKWPPNIVPY-UHFFFAOYSA-N 378.541 5.190 0 50 GKAA COc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2ccc(Cl)cc12 713236 TXAPIHQYWQCZAW-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA Clc1ccc([C@H](Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 897385 QXHHHPZILQDDPS-HNNXBMFYSA-N 387.719 5.863 0 50 GKAA biogenic,fda Cc1ccc(OP(=O)(Nc2ccc(Cl)cc2)Oc2ccc(C)cc2)cc1 1850850 XMQVHRGPDXTBJL-UHFFFAOYSA-N 387.803 6.635 0 50 GKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cccc(Cl)c1 2872137 CPCTYQUHORAUTC-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA O=c1oc2ccccc2c2c1[C@@H](c1cccs1)Nc1ccc3ccccc3c1-2 3004616 NCYKDCRNLRYKEG-HSZRJFAPSA-N 381.456 6.190 0 50 GKAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc1 4686746 SNTMBMNVHOYOQS-KRWDZBQOSA-N 395.499 5.124 0 50 GKAA c1csc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1 5740242 RNLUYTDUBMGOTP-ZJSXRUAMSA-N 382.488 6.144 0 50 GKAA CCCCCn1cc(C(=O)c2c(Cl)ccc3ccccc23)c2ccccc21 71746326 YNEFOXBSBQBQMF-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro COC(=O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 170612412 OLWCCGHWDKZRJM-UHFFFAOYSA-N 389.842 5.480 0 50 GKAA Cc1ccccc1-c1c[nH]c(-c2ccc(-c3ccccc3OC(F)(F)F)o2)n1 1875391429 UKDNREDAZPZKPS-UHFFFAOYSA-N 384.357 6.211 0 50 GKAA COc1cc(NC(=O)N2c3ccccc3Sc3ccccc32)cc(OC)c1 780069 RKAREZGYJPQWOB-UHFFFAOYSA-N 378.453 5.539 0 50 GKAA aggregator CSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 822483 UFBMZKBERAEXTJ-OAHLLOKOSA-N 391.283 5.070 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1OC 849019 HACZYTKGJWWYLZ-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA Cc1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(Br)c1 996984 JUJQTSPLSWAJTQ-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CC(=O)c1ccc(NC(=O)c2ccc(COc3cccc4ccccc34)o2)cc1 1002386 NHZHPDAIPYJFQX-UHFFFAOYSA-N 385.419 5.467 0 50 GKAA COc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc(Cl)c2)cc1 1175386 PHBYJVLTMUFYLY-UHFFFAOYSA-N 395.846 5.245 0 50 GKAA CC(=O)Nc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 2312450 LLIQMUZQAJRYLR-OAQYLSRUSA-N 376.481 5.117 0 50 GKAA CCCC(=O)N[C@@H](c1ccccc1Cl)c1c(OC(C)=O)ccc2ccccc12 2870329 DCZIZMPVJZNXNL-QHCPKHFHSA-N 395.886 5.424 0 50 GKAA Cc1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C)c(C)c3)CC2)cc1C 2882197 QCAMXHMLWXXMDN-UHFFFAOYSA-N 378.516 5.304 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)[s+]c(-c3ccc(OC)cc3)c2)cc1 5360721 QEWAAOGYSXFVGO-UHFFFAOYSA-N 385.508 7.047 0 50 GKAA Cc1ccc(Cn2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 6788339 QTOHTTWYXZOORP-UHFFFAOYSA-N 393.940 5.149 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2[C@H](C)CCC[C@H]2C)c2cccc(Cl)c2n1 6789854 WIOJSSMHSAOOAV-IAGOWNOFSA-N 392.930 6.267 0 50 GKAA C[C@@H](Oc1ccc(Cl)c(Cl)c1)c1nnc(S)n1Cc1ccccc1 6853065 ADNFLIIWVYGYCB-LLVKDONJSA-N 380.300 5.062 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCC[C@@H]2c2ccc(F)cc2)c(C)o1 14966037 WXKZPZKFUJPXHJ-OAQYLSRUSA-N 380.463 5.525 0 50 GKAA Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 245238232 HAJKZJDPNDOFGP-CXSMSNRLSA-N 393.486 5.238 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](OC(=O)c3ccccc3)CC[C@H]12 253498086 DIYGODQITXZLQE-KILGMGKUSA-N 396.571 5.616 0 50 GKAA COC(=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 253609752 FELXMWLVJDZDPZ-IYYXNBDCSA-N 388.592 5.804 0 50 GKAA Cc1ccc(Cl)c(-c2nccn2CC[C@@H]2CCCN3CCCC[C@H]23)c1F 1857667392 PFCQQPIQTCRWNN-FUHWJXTLSA-N 375.919 5.306 0 50 GKAA CC(C)(C)Sc1ccc(-c2nc(-c3ccc4c(c3)OCCO4)cs2)nc1 1875303259 IYJSHYUBXFSQAZ-UHFFFAOYSA-N 384.526 5.534 0 50 GKAA CCCC[C@H](C)N(C)C(=O)Nc1ccc(Oc2cccc(F)c2)c2ccncc12 1875341534 WVDSHQMBPCBCLC-INIZCTEOSA-N 395.478 6.209 0 50 GKAA C[C@@H](N[C@H](C)c1cc(F)ccc1-n1cccn1)c1ccc(OC(F)(F)F)cc1 2325728272 QGPFBNVXNRAHCZ-ZIAGYGMSSA-N 393.384 5.322 0 50 GKAA O=C(Nc1cccnc1Cl)c1ccc(COc2ccc(Cl)cc2Cl)o1 679836 XNIKCIQBLIJFMG-UHFFFAOYSA-N 397.645 5.466 0 50 GKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1cccc(Br)c1 723570 GCJFJOBGTFUFED-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4o3)cc2)cc1OC 849021 GPPMFDQKDMRUTF-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA COc1ccc(-c2csc3ncnc(SCc4c(C)noc4C)c23)cc1 1109169 PGANFJZVHVGOBU-UHFFFAOYSA-N 383.498 5.264 0 50 GKAA CCCC(=O)Nc1ccccc1NC(=O)c1cc(Br)ccc1Cl 1115736 HLZZTKWVQKNUKP-UHFFFAOYSA-N 395.684 5.093 0 50 GKAA CC(=O)c1cccc(NC(=O)[C@@H]2CC2(c2ccc(C)cc2)c2ccc(C)cc2)c1 1149323 KNCMLJFUJXYBEI-DEOSSOPVSA-N 383.491 5.451 0 50 GKAA O=C(Nc1nnc(-c2ccc(F)cc2)s1)Nc1ccc(Cl)cc1Cl 1245322 HXZZMIBEYYDZSW-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA O=C(NC1CCCCC1)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 2879203 LAKZJGHYSUMSSK-UHFFFAOYSA-N 381.863 5.120 0 50 GKAA Clc1cc(Br)ccc1OCCOc1cccc2cccnc12 2991414 YHXDKAJQAJKBDP-UHFFFAOYSA-N 378.653 5.109 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCCCCn1c2ccccc2c2ccccc21 2993163 JFAQOJBKSGKEQI-UHFFFAOYSA-N 398.333 7.269 0 50 GKAA Clc1ccc(-c2csc3ncnc(Oc4cccc5cccnc45)c23)cc1 4184225 RCEIMBADROCICG-UHFFFAOYSA-N 389.867 6.352 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1SCc1ccc(F)cc1 4691509 YMTPUHQUPCPSDB-UHFFFAOYSA-N 395.455 5.142 0 50 GKAA Cc1ccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(Br)cc2)cc1 4949150 PNIZTTAHWTWSIY-UHFFFAOYSA-N 398.275 5.744 0 50 GKAA Cc1ccc2c(C)c(C(=O)N3CCCC[C@@H]3CCc3ccccn3)oc2c1C 12299417 PWIZMUWOVOXIMS-HXUWFJFHSA-N 376.500 5.381 0 50 GKAA Cc1c(C(=O)N(Cc2ccncc2)C2CCCCC2)[nH]c2ccc(Cl)cc12 96130351 AWQWHIMUJRYTIZ-UHFFFAOYSA-N 381.907 5.500 0 50 GKAA CC(C)(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 719531 BSEDQCMQUWELLG-UHFFFAOYSA-N 388.419 5.690 0 50 GKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1Cl 1117492 BKZHDPSGXZAMJO-UHFFFAOYSA-N 395.798 5.171 0 50 GKAA C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)C1 1460381 DNFOGIMMHPNALM-GJZGRUSLSA-N 379.891 5.068 0 50 GKAA Clc1ccc(OCCSc2nnc3sc4ccccc4n23)c(Cl)c1 1772311 HHCQJBKLIWTMCK-UHFFFAOYSA-N 396.324 5.422 0 50 GKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc(-c2ccc(F)cc2)o1 2494817 XDRDYQZZFHBHJS-UHFFFAOYSA-N 399.381 5.541 0 50 GKAA CC[C@H](C)c1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1 2735562 YMJMVVCOCCXSSD-LBPRGKRZSA-N 398.300 6.184 0 50 GKAA O=C(Nc1cccc(Br)c1)[C@@H](Sc1ccccc1)c1ccccc1 2950647 KLYBOTSYYBSPLG-IBGZPJMESA-N 398.325 5.921 0 50 GKAA O=C(CCc1ccc(-c2ccc(Cl)cc2)o1)Nc1cccc(C(F)(F)F)c1 4541821 XVNBQYKYIILOCA-UHFFFAOYSA-N 393.792 6.190 0 50 GKAA COc1ccc(-c2nc3cc(SC)ccc3cc2CNC2CCCC2)cc1 12245076 VLLZEZIVMHAIRF-UHFFFAOYSA-N 378.541 5.665 0 50 GKAA S=C(Nc1ccccc1)Nc1nn(Cc2ccccc2Cl)cc1Cl 13330825 DIHKHZZSUFIVLN-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA Cc1cc([C@@H]2CCCN2C(=O)c2ccc3nc(C4CCCCC4)oc3c2)on1 95524903 IXNHKNYKRWNNDV-SFHVURJKSA-N 379.460 5.149 0 50 GKAA COCc1ccccc1NC(=O)N(Cc1ccccc1)[C@@H]1CC(C)(C)OC1(C)C 225555151 JYPXBJWSGGXYBY-OAQYLSRUSA-N 396.531 5.213 0 50 GKAA CCC[C@@H](C(=O)N(Cc1cccc(Cl)c1)CC(C)C)c1ccc(Cl)cc1 1875346592 INPMPKZJEVZBRN-OAQYLSRUSA-N 392.370 6.562 0 50 GKAA CCC[C@H](Nc1cnn(Cc2ccncc2)c1)c1ccc(Oc2ccccc2)cc1 2325822266 NDPLIENVWSPPOS-VWLOTQADSA-N 398.510 6.072 0 50 GKAA O=C(NCc1ccc(Cl)c(Cl)c1)C1c2ccccc2Oc2ccccc21 657472 UPDYSUWVQAOKGX-UHFFFAOYSA-N 384.262 5.547 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Br 672560 BHAIAGUMZKRDSO-UHFFFAOYSA-N 398.256 5.502 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)cc1Cl 2953897 REUDHUKOWZRYKF-UHFFFAOYSA-N 392.911 6.486 0 50 GKAA Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1C 2980848 GQFBXWGXBDQLAR-UHFFFAOYSA-N 386.826 5.102 0 50 GKAA c1ccc(C[C@@H](Nc2ccccc2)[C@@H](Cc2ccccc2)Nc2ccccc2)cc1 5331707 YKJGRMFQAJPWSB-VSGBNLITSA-N 392.546 6.433 0 50 GKAA CCc1sc(C(=O)Nc2cc(C)nc3ccccc23)cc1Br 6570392 KEAFEAYBDHCNDT-UHFFFAOYSA-N 375.291 5.182 0 50 GKAA COc1ccc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)cc1C 12596211 ZGTHYSWEKKPLCZ-NRFANRHFSA-N 392.499 5.313 0 50 GKAA CCOc1ccccc1C(=O)N(Cc1ccc(F)cc1Cl)c1ccccn1 28292118 BQIYSKAIKLCQAK-UHFFFAOYSA-N 384.838 5.120 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1F)O2 216147255 PEJJIBRLRZSBPT-LADGPHEKSA-N 388.442 5.467 0 50 GKAA CCOc1ccccc1-c1nc(-c2ccc(CC[C@@H](C)NC(C)=O)cc2)cs1 242288029 YKMZODVUDAZRBX-MRXNPFEDSA-N 394.540 5.333 0 50 GKAA Cn1c(C(=O)O[C@H]2CCC[C@H]2Cc2ccc(Cl)cc2)ccc1-c1ccccc1 1875343431 IMKUQKNUIUFYRM-CVDCTZTESA-N 393.914 5.914 0 50 GKAA COc1ccccc1-c1cc(C(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1 662995 YTHYZPVBNDADQW-UHFFFAOYSA-N 397.478 5.229 0 50 GKAA O=C(COc1ccccc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 989763 LCGMQRCJTRHWLM-UHFFFAOYSA-N 394.883 5.634 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)N(Cc1ccccc1)Cc1ccccc1 1112124 UWFYWSFMMBJQNP-UHFFFAOYSA-N 379.887 5.256 0 50 GKAA CCc1cccc(CC)c1NC(=O)CSCc1ccccc1Br 1119194 MUFOZUBBUQYHPO-UHFFFAOYSA-N 392.362 5.446 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1 1147016 PFGGNMPJPBDWCE-UHFFFAOYSA-N 389.238 5.464 0 50 GKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1ccccc1Cl 2767232 QGLPDIHGOBMLPU-VAWYXSNFSA-N 397.883 5.507 0 50 GKAA CCCCc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccco4)cc3n2)cc1 2861340 PXMCORSGNPIDNS-UHFFFAOYSA-N 394.862 5.262 0 50 GKAA Cc1c(Cl)cccc1NC(=O)COc1c(Cl)cc(Cl)cc1Cl 4543182 ACFYUYJDPZFNEC-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA CC[C@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(OCCN2CCCC2)cc1 4887783 GZJPIRRWLBXFSZ-RPBOFIJWSA-N 381.560 5.857 0 50 GKAA CCOc1ccc(C2=NN(c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1 4957750 SYNRZFXKZXLILC-DEOSSOPVSA-N 390.458 5.589 0 50 GKAA CC(C)(C)c1ccc(OCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1 5013314 DMEJYYCMXMDWKY-UHFFFAOYSA-N 380.509 5.396 0 50 GKAA c1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 12192475 NJHHGLDTMGJTMC-AOYPEHQESA-N 376.459 6.082 0 50 GKAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1ccccc1F)C2 15002142 HHRSITLGRDHRHV-UHFFFAOYSA-N 377.459 5.204 0 50 GKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3cnn(C)c3)cc(C(F)F)c12 20615157 WLCDGIHLOGTQBD-UHFFFAOYSA-N 385.393 5.021 0 50 GKAA COc1ccc2oc([C@H](C)NC(=O)[C@@H]3CCCO[C@@H]3c3ccccc3)c(C)c2c1 170622505 DHWRAXAIODYMCT-XKDCRVNJSA-N 393.483 5.095 0 50 GKAA CCOc1ccccc1Oc1ccccc1C(=O)NCc1coc2ccccc12 1875336014 PLYQWGDPWNCNNP-UHFFFAOYSA-N 387.435 5.554 0 50 GKAA Cc1noc(-c2cccc(NC(=O)N[C@@H](C)C3(c4ccccc4)CCCC3)c2)n1 1875336166 UJGZYKVEMGHFOX-INIZCTEOSA-N 390.487 5.067 0 50 GKAA COc1ccc([C@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 783556 ZZXCINIXCYUYKC-JOCHJYFZSA-N 392.405 5.057 0 50 GKAA CCOc1ccc(-c2csc3ncn(Cc4cccc(Cl)c4)c(=O)c23)cc1 955187 MRJTVPIJKSDKGK-UHFFFAOYSA-N 396.899 5.225 0 50 GKAA Cc1c(OCc2c(F)cccc2Cl)ccc2c(-c3ccccc3)cc(=O)oc12 1893498 FJNIVGFHHQDOKB-UHFFFAOYSA-N 394.829 6.140 0 50 GKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1 2774136 GTMMJMLFXFHASN-WYMLVPIESA-N 382.290 5.912 0 50 GKAA O=C(CCc1ccccc1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2842809 BZFAXJWRDSWNAS-UHFFFAOYSA-N 392.911 6.188 0 50 GKAA Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3ccccc3C)c3c(C)cccc32)cc1 2992427 WKQCNSAZNDTQPH-RDPSFJRHSA-N 384.523 6.204 0 50 GKAA CCCCCCC(=O)N[C@@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3147790 GKHLUIWFRMLQLO-MRXNPFEDSA-N 379.759 5.498 0 50 GKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)CCC4CCCCC4)cc3)o2)cc1 4828201 HHECRWOJDMGKJS-UHFFFAOYSA-N 389.499 6.011 0 50 GKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CC[C@@H](C)C3)c1 6728226 PFCOAYPJMHLFRR-MRXNPFEDSA-N 396.556 5.060 0 50 GKAA COc1c(Cl)cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1Cl 13881014 XNHCEUZMVQEBPY-ZROIWOOFSA-N 380.252 5.243 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)cc1 20603495 ZMENLZTUAXZLBX-UHFFFAOYSA-N 387.455 5.482 0 50 GKAA C[C@@H](NC(=O)c1c(Cl)cccc1Cl)c1ncc(C(F)(F)F)cc1Cl 114025486 POMJMNBIQHBBDC-SSDOTTSWSA-N 397.611 5.552 0 50 GKAA C[C@@H]1[C@@H]2C[C@H]([C@@H]3SC(=C4S[C@@H]5[C@@H](S4)[C@@H]4C[C@@H]5[C@@H](C)[C@H]4C)S[C@H]23)[C@@H]1C 253592148 XCJRLKAOGYBSEJ-OJHXQROQSA-N 396.712 6.391 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257348384 FFLCKIGPXUHXHP-DNSZBEBQSA-N 398.675 7.843 0 50 GKAA C[C@H](c1ccccc1)c1ccc(OCc2cccc(CN3CCOCC3)c2)cc1 1775988353 QYCODOVALGEBKZ-OAQYLSRUSA-N 387.523 5.250 0 50 GKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccccc1Cl 671136 PYZZNFVFEHWHBA-UHFFFAOYSA-N 390.664 5.273 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1 842355 NUZZMBLEWFMCNQ-UHFFFAOYSA-N 394.858 5.243 0 50 GKAA Cc1cc(=O)oc2cc(OCC(=O)Nc3c(C(C)C)cccc3C(C)C)ccc12 946424 BKIZWCYCNIAWKA-UHFFFAOYSA-N 393.483 5.366 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cccc(Cn2nc(C)c(Cl)c2C)c1 997962 HEGLHTDHAOCJHS-UHFFFAOYSA-N 381.907 5.325 0 50 GKAA Cc1cccc(-c2noc(CN(C(=O)c3ccc(C)c(Cl)c3)C(C)C)n2)c1 1060378 CCHPBKJYYWVZCJ-UHFFFAOYSA-N 383.879 5.058 0 50 GKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)[C@H]1C[C@H]1c1ccccc1 1088150 HWNHNPWRUWJPPM-ZEQRLZLVSA-N 395.506 5.444 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)/C=C/c4ccco4)ccc3o2)cc1Cl 1094706 PCZXCQWOJYYOIA-RMKNXTFCSA-N 394.814 5.402 0 50 GKAA Cc1ccc(-c2cc3ccccn3c2C(=O)CSc2nnc(C)s2)cc1 1110321 ZLBVSLMDMBJJSR-UHFFFAOYSA-N 379.510 5.050 0 50 GKAA CCOc1c(Cl)cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Cl 1120742 TVTWFKCAWJHBKA-UHFFFAOYSA-N 378.177 5.663 0 50 GKAA Fc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1248505 RVWRFQHEUMIGNW-UHFFFAOYSA-N 396.878 5.414 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccccc1C(F)(F)F 2856252 XVNBYCYVPMNNQL-UHFFFAOYSA-N 382.451 5.820 0 50 GKAA O=C(CCCCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 2995979 HXSSUWOKIRLIPT-UHFFFAOYSA-N 396.490 6.131 0 50 GKAA O=c1c2ccccc2nc(CNc2ccccc2)n1-c1cccc(C(F)(F)F)c1 3027566 JIYHQTLSCFCJQP-UHFFFAOYSA-N 395.384 5.017 0 50 GKAA COc1cccc2c1O[C@H](c1ccccc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 4281956 KERLGLOAKOXKGR-NFBKMPQASA-N 390.870 5.591 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(Cl)c2)cc1 5008117 BFWWFPIVRIHTLW-JOCHJYFZSA-N 397.305 6.358 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 6680796 JYOSOPUDSFTYRY-FYYLOGMGSA-N 380.919 6.098 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@H]1c1cccs1 8747934 BVUYJWWPTOTKEA-AWEZNQCLSA-N 390.867 5.481 0 50 GKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1ccsc1)C2 12450925 KNYVPGRQGOOTIE-UHFFFAOYSA-N 397.565 5.540 0 50 GKAA CCOC(=O)c1cc(-c2ccc(/C=C(/c3ccccc3)[N+](=O)[O-])o2)ccc1Cl 16183685 CRFHUTAHKOZLNP-UYRXBGFRSA-N 397.814 5.552 0 50 GKAA Cc1ccc(-c2nn(-c3ccccc3Cl)c(-c3ccc(C)cc3)c2Cl)cc1 17080327 WQFMQGFMFJPKKQ-UHFFFAOYSA-N 393.317 7.130 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257355343 AHWOEMBXZXGDBQ-ALKAGORXSA-N 396.659 7.619 0 50 GKAA CCOc1cccc(-c2cccc(C(=O)N(C)Cc3cc(C(C)C)no3)c2)c1 426401923 QGRPXQOHIHERGH-UHFFFAOYSA-N 378.472 5.136 0 50 GKAA O=C(COc1ccc2ccccc2c1Br)Nc1ccc(Cl)cc1 671244 LOKVHCCLVBXCCC-UHFFFAOYSA-N 390.664 5.273 0 50 GKAA Brc1ccc2ncnc(Nc3ccc(N4CCCCC4)cc3)c2c1 951935 WZACZGDCPUZGTI-UHFFFAOYSA-N 383.293 5.126 0 50 GKAA CC(C)c1ccc([C@@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1 1128852 CJHBYQHSQFDMDI-OALUTQOASA-N 397.320 5.310 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc(OCc4ccc(F)cc4F)ccc23)cc1 1132304 MQRRRSGLBIKPQI-UHFFFAOYSA-N 394.373 5.326 0 50 GKAA biogenic Cc1cccc(C(=O)N2c3c(C)cccc3[C@H](Nc3ccccc3C)C[C@H]2C)c1 2067417 XWIFCXBXMIJLQW-HYBUGGRVSA-N 384.523 6.204 0 50 GKAA Cc1sc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccc(C(C)C)cc1 2737964 WRLKXLRPWMGSRF-IRXDYDNUSA-N 386.517 5.071 0 50 GKAA Cc1ccc(C)c(-n2c(S)nnc2-c2cccc(OC(F)(F)C(F)F)c2)c1 2791948 DTTPSTXDFPXPDB-UHFFFAOYSA-N 397.397 5.077 0 50 GKAA c1ccc2c(c1)nnn2[C@H](CCN1CCCC1)n1c2ccccc2c2ccccc21 5332230 BDHJPBSVSRVKPS-RUZDIDTESA-N 395.510 5.072 0 50 GKAA O=C(c1ccsc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 12075762 GGFWPAMVEUCSGM-NRFANRHFSA-N 376.456 5.156 0 50 GKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cccc(Cl)c3Cl)sc21 20616034 FKQLGUVOXAIQIF-UHFFFAOYSA-N 394.205 5.213 0 50 GKAA CCCCC[C@H](O)/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)C2(C)C 25723448 OHJIHGVLRDHSDV-BNAVIEMTSA-N 376.581 5.983 0 50 GKAA in-vitro Brc1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 39268989 MSTJGWCHJCZPEQ-UHFFFAOYSA-N 388.268 5.635 0 50 GKAA in-vitro O=C(CCC1CCCCC1)NC1CCC(NC(=O)CCC2CCCCC2)CC1 51527258 BBUHBCPURDXJMT-UHFFFAOYSA-N 390.612 5.251 0 50 GKAA Cc1ccccc1[C@@H]1c2ccccc2O[C@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 100929121 VQHQHLXDOMVBQJ-YPAWHYETSA-N 381.302 6.219 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 245241506 GUXKWUHIEXWOEM-GMAHTHKFSA-N 390.870 5.591 0 50 GKAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC=C2I 254704045 DHZJEYGWSNDRGN-WZDWFBNESA-N 398.328 5.239 0 50 GKAA COc1ccc([C@@H](O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 998188 RRNYILYRONZFGH-QFIPXVFZSA-N 392.886 5.023 0 50 GKAA CCCOc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)cc1 2986270 UOORZHIIQNUYHZ-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA COC(=O)CCC(=O)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C 3124500 XDDABYFJJMAQAN-UHFFFAOYSA-N 376.537 5.438 0 50 GKAA CC[C@]1(C)C[C@@](CCNCc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1 4833761 KHNRMMLORMRALV-RPWUZVMVSA-N 385.523 5.231 0 50 GKAA CC[C@]1(C)C[C@@](CCN(Cc2ccccc2F)C(C)=O)(c2ccccc2)CCO1 4907892 ODLOYKDADYCPNV-RPBOFIJWSA-N 397.534 5.481 0 50 GKAA CC1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Br)cc3)=NN21 5500036 ZCYRAOLSRQCVRN-MRXNPFEDSA-N 391.696 5.382 0 50 GKAA CCOc1ccccc1-c1nc(CN(C)[C@H](C)c2cccc(OC)c2)c(C)o1 12072426 QESCBEPMSLQQRQ-MRXNPFEDSA-N 380.488 5.250 0 50 GKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(CCC(C)C)C2)cc1 12455535 GHZMPHQBHAWFRM-HXUWFJFHSA-N 380.532 5.059 0 50 GKAA c1ccc(CN[C@@H](c2ccccc2)[C@@H](NCc2ccccc2)c2ccccc2)cc1 19365878 QEUWNGJNPLRKLR-NSOVKSMOSA-N 392.546 6.049 0 50 GKAA Cc1cc([C@H]2CCCCN2C(=O)Nc2cccc(-c3csc(C)n3)c2)no1 95503224 QQUXSZOLIAXLIU-LJQANCHMSA-N 382.489 5.174 0 50 GKAA COc1ccc(NC(=O)[C@H](C)N[C@H](C)c2ccc3ccccc3c2)cc1Cl 2325720495 STYOSQBCPCPRFB-CABCVRRESA-N 382.891 5.180 0 50 GKAA CCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)C1CCC1 659319 NFIJTWIXFQFJLG-UHFFFAOYSA-N 379.481 5.484 0 50 GKAA COc1ccc(CCCC(=O)Nc2cc(C)c(C)cc2Br)cc1 685628 XQZDWEOOISLVCH-UHFFFAOYSA-N 376.294 5.036 0 50 GKAA O=C(c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1)N1CCCC1 703939 LBZHJWNAAGKQIL-UHFFFAOYSA-N 379.463 5.200 0 50 GKAA Cc1ccc(-c2sc(NC(=O)c3ccncc3)nc2-c2ccccc2)cc1C 877681 YSDQBGFFBHAFHG-UHFFFAOYSA-N 385.492 5.741 0 50 GKAA O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Cl)cc1Cl 937368 QBQPJXIKTKDXRZ-UHFFFAOYSA-N 383.687 6.023 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)cc1 1153396 VATJKRVODLUNQZ-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA CCCCN(CC)c1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C 1539136 IXPROWGEHNVJOY-UHFFFAOYSA-N 378.564 5.897 0 50 GKAA in-vivo COc1ccc(CNCC[C@@H](c2ccc(OC(C)C)cc2)C(C)C)cc1OC 1899957 AKKNPBZYGGQDLY-JOCHJYFZSA-N 385.548 5.411 0 50 GKAA biogenic Cc1ccc(-n2c(SCc3ccccc3Cl)nc3ccccc3c2=O)cc1 2506960 PCDOWEXUVYTKFJ-UHFFFAOYSA-N 392.911 5.640 0 50 GKAA Cc1ccc(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)c(C)c1 2749232 NSOONELDCCAIRH-UHFFFAOYSA-N 381.479 5.717 0 50 GKAA C[C@H](Sc1ccccc1)C(=O)NCCSCc1c(F)cccc1Cl 2814976 HDVLKPKZUMCSDT-ZDUSSCGKSA-N 383.941 5.009 0 50 GKAA CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1 2852842 WJKRMXIIUSSNJZ-GOSISDBHSA-N 390.552 6.588 0 50 GKAA CCCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3cc(C)cc(C)c3)ccc12 2853131 SHIBWVFRUHXMRE-UHFFFAOYSA-N 393.483 5.078 0 50 GKAA O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1 4110301 WYEHFWKAOXOVJD-UHFFFAOYSA-N 394.299 5.423 0 50 GKAA biogenic,in-vitro CC[C@@H]1CCc2sc(C(=O)NCc3csc(-c4cccc(C)c4)n3)cc2C1 6489357 RRECYCHAAAZWKP-OAHLLOKOSA-N 396.581 5.625 0 50 GKAA Nc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(N)c4)cc3)cc2)c1 34601585 BBRLKRNNIMVXOD-UHFFFAOYSA-N 396.446 5.667 0 50 GKAA CCCOc1cc(Cl)c(CN2CCC[C@@]3(CCC[C@H]3OC)C2)cc1OCC 1704340044 DUYZETCAHYGDEK-YADHBBJMSA-N 395.971 5.309 0 50 GKAA O=c1c2ccccc2c(-c2ccccc2)nn1Cc1c(Cl)cccc1Cl 1067368 UYQUBFQFKVIFFG-UHFFFAOYSA-N 381.262 5.419 0 50 GKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCc2ccccc21 1068222 QKHKUOMFRGMLBB-UHFFFAOYSA-N 385.854 5.153 0 50 GKAA O=C(NCCC1=CCCCC1)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1073497 VXZQJWSZILSVBF-UHFFFAOYSA-N 391.902 5.571 0 50 GKAA CCOc1ccc(OC(=O)N[C@H](c2ccccc2)C(Cl)(Cl)Cl)cc1 1232262 AFXGTOKQHYHJBU-OAHLLOKOSA-N 388.678 5.285 0 50 GKAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(-c2ccccc2)cc1 2136023 IFSYRLNDRNBLSP-UHFFFAOYSA-N 398.506 5.668 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1cccc(F)c1 2810954 MFQBNHDSHZXBMX-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA COc1ccc(Oc2cc(C(=O)Nc3cccc(C)c3C)c3ccccc3n2)cc1 2836666 AWWPJFXLKDIQBU-UHFFFAOYSA-N 398.462 5.905 0 50 GKAA C[C@@H](c1ccccc1)[C@@H]1Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 2998877 VKSTVABDPQFJCU-YCRPNKLZSA-N 396.412 5.908 0 50 GKAA COc1cc2c(cc1NC(=O)c1cccc(OC(F)F)c1)oc1ccccc12 4652271 PRQRXQIPYDMIFF-UHFFFAOYSA-N 383.350 5.448 0 50 GKAA COc1cccc2ccc(/C=C/c3cc(OC(C)=O)ccc3Br)nc12 4998351 PPYCDTMBWBMQLO-VQHVLOKHSA-N 398.256 5.102 0 50 GKAA COCC[C@@H]1CCCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 12193145 BVRUKSMTZUIYQH-KRWDZBQOSA-N 382.426 5.060 0 50 GKAA Cc1c([C@@H](C)NCc2ccc(Cl)c(F)c2)cnn1-c1ccc(F)cc1F 12748023 HHXFQRGUPMBEHS-LLVKDONJSA-N 379.813 5.102 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)s3)nc21 20604036 DMJDCBUAKABXHB-QMMMGPOBSA-N 399.463 5.481 0 50 GKAA CCOc1ccc(-c2nc(CN(C)[C@H](C)c3nc(C)sc3C)c(C)o2)cc1 20784728 PUVRMJLZTNYASG-CYBMUJFWSA-N 385.533 5.315 0 50 GKAA c1ccc(-c2ncn([C@H]3CN4CCC3CC4)c2-c2cnc3ccccc3c2)cc1 65405254 YEZAFGDYOSQIEO-QHCPKHFHSA-N 380.495 5.032 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(F)cc1)O2 216147544 OOWMDRIYPCNZQC-LADGPHEKSA-N 388.442 5.467 0 50 GKAA CC1(C)CC[C@@H](COC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 1875343733 SNNFKJHAHROMED-HXUWFJFHSA-N 388.511 5.582 0 50 GKAA CCC(CC)[C@@H](c1ccc(Cl)cc1)N(C)C(=O)[C@@H]1CC=Cc2ccccc21 2325817767 UQMVKAOYHGCVIU-PKTZIBPZSA-N 381.947 6.476 0 50 GKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)c1ccco1 685888 SBVNLPROMDKVPG-UHFFFAOYSA-N 375.833 5.091 0 50 GKAA Cc1ccc(C)c(Oc2coc3cc(OCc4ccc(F)cc4)ccc3c2=O)c1 948943 LOHOBBKUORCXJW-UHFFFAOYSA-N 390.410 5.920 0 50 GKAA O=C(Nc1ccc(Br)cc1Cl)c1ccc(Br)s1 1002294 ZWXBHQVYWNFNRY-UHFFFAOYSA-N 395.503 5.179 0 50 GKAA O=C1C[C@H](c2ccc(Cl)cc2)c2cc(Br)c3ccccc3c2N1 1082733 XESOEHWJIGWKHF-OAHLLOKOSA-N 386.676 5.730 0 50 GKAA Cc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c(Cl)cc12 1168212 OIRIKKGOQHBGSC-UHFFFAOYSA-N 379.637 5.096 0 50 GKAA O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1cccc(Br)c1 1190697 VKSUOGJCBHVGCB-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA Oc1ccc(Cl)cc1Nc1nc(-c2ccc(Cl)cc2)nc2ccccc12 1912248 KPLNBLMXMJTLCC-UHFFFAOYSA-N 382.250 6.053 0 50 GKAA CCCCOc1c(Cl)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC 2752429 VSBBUIVDSVCVJK-AQTBWJFISA-N 399.874 5.262 0 50 GKAA O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1ccc(Cl)cc1 3015568 JTAOUHFTXYJTCL-UHFFFAOYSA-N 390.870 5.284 0 50 GKAA C[C@@H](NCc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)c1ccccc1 11843589 OOGFFCIWBVICCZ-LJQANCHMSA-N 383.495 5.730 0 50 GKAA Fc1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1Cl 17080507 CXLLJQOGOAFYNG-UHFFFAOYSA-N 394.096 5.704 0 50 GKAA Cc1ccc(-c2nc(CN(C)Cc3nc(-c4ccccc4)cs3)c(C)o2)cc1 19739676 QCWOECRKQFLUGN-UHFFFAOYSA-N 389.524 5.714 0 50 GKAA Fc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3c(F)cccc3F)C2)c(F)c1 20138493 RTJTTWQXCDMBIS-CYBMUJFWSA-N 389.396 5.013 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)cc1 20604942 PFJGLULUZHXLHX-UHFFFAOYSA-N 385.364 5.862 0 50 GKAA COc1ccc(-c2csc3ncnc(SC[C@@H](O)c4ccccc4)c23)cc1 117406534 YTWWVRMULUBVOL-GOSISDBHSA-N 394.521 5.193 0 50 GKAA CC(=O)N(c1nc(CN(CC2CCC2)[C@@H](C)c2ccccc2)cs1)C1CC1 121104217 MUKFALDKMWWROQ-INIZCTEOSA-N 383.561 5.022 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C 257356016 FFLCKIGPXUHXHP-QXBTTXQMSA-N 398.675 7.843 0 50 GKAA O=C(O)[C@H](CCCc1ccccc1)Oc1ccccc1OCc1ccccc1 498051100 QCCNGXAHIGEJIA-QHCPKHFHSA-N 376.452 5.121 0 50 GKAA CC1(C)CCc2onc(C(=O)Nc3ccc(-c4ccnc5ccccc45)cc3)c2C1 2325840385 ZVRMLDPJMVTURD-UHFFFAOYSA-N 397.478 5.657 0 50 GKAA O=C1C=C(c2ccccc2)O[C@H](c2ccc(OCc3ccccc3F)cc2)O1 1070600 PQHRKAWREOHOBJ-QHCPKHFHSA-N 376.383 5.018 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc(Cl)ccc1Cl 1156576 WWDAULLXRTYJRR-UHFFFAOYSA-N 383.687 6.023 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccccc4)ccc3o2)cc1Cl 1206475 OOVFUQHBMGCULG-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4)o3)cs2)cc1 1441745 KJOMMHAYODQPSB-UHFFFAOYSA-N 380.498 5.537 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(Cl)cc(Cl)c1 1737783 IIWOFJGMFGLRCE-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA CCCCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770948 FQQLKXYRMHBOSK-UHFFFAOYSA-N 396.792 6.311 0 50 GKAA CN(C)c1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1 2578111 ZEMZPXWZVTUONV-UHFFFAOYSA-N 393.555 7.192 0 50 GKAA in-vitro Cc1ccc2c(Cl)c(C(=O)Nc3ccc(Br)cc3F)sc2c1 2742274 OCTULBSGJHPCAW-UHFFFAOYSA-N 398.684 6.017 0 50 GKAA Cc1ccc(-n2c(C)nnc2SCc2ccc(Br)cc2)cc1C 2838287 ANIKKNKSIAOFDE-UHFFFAOYSA-N 388.334 5.247 0 50 GKAA CCCCOc1c(Cl)cc(C(=O)Nc2ccccc2C(=O)OC)cc1Cl 2853448 KYSVJLSTWIZFMW-UHFFFAOYSA-N 396.270 5.211 0 50 GKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4910555 ZOFRAOYJHRDACB-INIZCTEOSA-N 399.918 5.626 0 50 GKAA COc1cc(Br)cc(/C=C/c2ccc3ccccc3n2)c1OC(C)=O 4998911 AXHGKEXNNZWCGS-CSKARUKUSA-N 398.256 5.102 0 50 GKAA O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)cc3)cc(O)c12 5528246 GHWSFZWNRGXXRZ-UHFFFAOYSA-N 378.811 5.398 0 50 GKAA biogenic COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCCC2)cc1OC 5670896 JQUKMDJZTONGFY-GOSISDBHSA-N 398.890 5.171 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCCCC1 5980010 RGQXISXMVMLHFR-UHFFFAOYSA-N 388.558 5.165 0 50 GKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C[C@@H]1CC=CCC1)C2 12209445 KXGOHKLMTDUCGL-MRXNPFEDSA-N 392.524 5.220 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20604020 WMAFSFNVAMNKKQ-NSHDSACASA-N 393.434 5.419 0 50 GKAA Cc1cc(N2CCCCC2)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 21150348 WLXDXZZEXUKGLX-UHFFFAOYSA-N 394.828 5.367 0 50 GKAA CC(C)n1c(/C=C(/OC(=O)c2ccccc2)c2ccccc2)nc2ccccc21 23634701 FUNVDNXORRKPGD-HAVVHWLPSA-N 382.463 5.972 0 50 GKAA Clc1ccc(-c2cs/c(=N\Cc3cccnc3)n2C2CCCCC2)cc1 102318137 NJEWXZOIORQWDL-FLFQWRMESA-N 383.948 5.871 0 50 GKAA O=C(Nc1ccc(NC2CCOCC2)cc1)C1(c2ccc(F)cc2)CCCCC1 170621090 USDFLSOPCAKNIX-UHFFFAOYSA-N 396.506 5.257 0 50 GKAA CCOc1ccccc1[C@H](CC(C)C)NC(=O)[C@H]1C[C@H]1c1ccccc1OC 252670773 LQUYAEKVMMFPQZ-ACRUOGEOSA-N 381.516 5.101 0 50 GKAA Cc1ccc(-c2ccncc2)cc1N[C@@H]1CCc2ccc(Br)cc21 1875349974 VMOCLYZWZIDFFH-HXUWFJFHSA-N 379.301 5.919 0 50 GKAA COc1cc(SC)ccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1022506 DQFXLXPFWCCROA-UHFFFAOYSA-N 375.799 5.342 0 50 GKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2 1080570 OTEOIUFQEHTDLI-MRXNPFEDSA-N 383.463 5.255 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Nc3ccc(C(F)(F)F)cc3)n2)cc1 1123734 DZJKRRKKYSWOJE-UHFFFAOYSA-N 377.391 5.531 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccc2oc(-c3ccccc3)nc2c1 1129058 ZJQKJHDPNSOBAC-UHFFFAOYSA-N 378.431 5.829 0 50 GKAA aggregator O=C(Nc1ccc(Cl)cc1)Nc1nnc(Cc2ccc(Cl)cc2)s1 1250262 BRJJCCSMOXSOSY-UHFFFAOYSA-N 379.272 5.080 0 50 GKAA O=C(Nc1nnc(CSCc2ccccc2)s1)c1cccc2ccccc12 1418482 RRWMSDRUFDANEL-UHFFFAOYSA-N 391.521 5.377 0 50 GKAA CC(C)(C)OC(=O)NCc1cccc(Nc2ccc(Br)cc2)c1 2527475 KLBUYOMJLPBLBQ-UHFFFAOYSA-N 377.282 5.217 0 50 GKAA Cc1[nH]c2ccc(-c3nnc(S)n3-c3ccc(Br)cc3)cc2c1C 2911339 BWBGNJSCXQELDG-UHFFFAOYSA-N 399.317 5.084 0 50 GKAA COC(=O)c1cc2ccccc2cc1OC(=O)c1ccc(-c2ccccc2)cc1 2981353 FXDRLDDMDSRNAZ-UHFFFAOYSA-N 382.415 5.513 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)n2c(nc3ccccc32)N1 4632166 XGNHNRNPFGOFEE-HXUWFJFHSA-N 386.480 5.025 0 50 GKAA FC(F)(F)c1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 5515900 RFIAALLMCAOKHI-RBBKRZOGSA-N 394.396 5.948 0 50 GKAA O=C(c1cccs1)N(Cc1ccc(OCCc2ccc(F)cc2)cc1)C1CC1 11841564 VOZREGFPGFTHAP-UHFFFAOYSA-N 395.499 5.314 0 50 GKAA O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCCN(CC2CCCCC2)C1 11937328 JKFKOVHKMBZIRR-HXUWFJFHSA-N 393.531 5.105 0 50 GKAA O=C(Nc1ccccc1O[C@H]1CCOC1)c1ccc(-c2ccccc2Cl)o1 119139606 OPCGUUPIUIYGDI-AWEZNQCLSA-N 383.831 5.020 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@@H]1C[C@@H]1c1cccs1 1857799333 WWQLZRWLOJSPCD-JKSUJKDBSA-N 376.506 5.767 0 50 GKAA Cc1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c(Br)c1 949310 NMATZOFLVASTPX-UHFFFAOYSA-N 396.284 5.442 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3ccccc3OC)c3ccccc3n2)cc1 1174100 RXTUUNPQLCLYFW-UHFFFAOYSA-N 385.419 5.138 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1C 1212268 TZZCGHUWFYDGRH-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(C)c2C)n1 1389624 SISVOBYXAPWFFH-UHFFFAOYSA-N 375.255 5.250 0 50 GKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccccc3)c2n1 2733762 VPSVFRUFCMXRDR-UHFFFAOYSA-N 383.373 5.423 0 50 GKAA Cc1cc(Cl)cc(C)c1OCCCCCCOc1c(C)cc(Cl)cc1C 2875167 LGDBZKQMWHWFQI-UHFFFAOYSA-N 395.370 7.245 0 50 GKAA CCN(Cc1ccccc1)Cc1cc2oc(C)c(-c3ccccc3)c2cc1OC 2928694 MGGMEBDPDNBEFC-UHFFFAOYSA-N 385.507 6.439 0 50 GKAA Cc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1Cl 2986088 OOIYQIHQPLANCC-UHFFFAOYSA-N 392.911 6.486 0 50 GKAA Oc1ccc([C@@]23CCCC[C@@H]2C2(CCCCC2)c2ccc(O)cc2O3)c(O)c1 3009591 OHUKSGHHFLUFPB-VWNXMTODSA-N 380.484 5.483 0 50 GKAA COc1ccc([C@@H](NC(=O)Cc2ccc3c(c2)CCCC3)c2ccccc2)cc1 4828858 QCEBYLOKZKWTLR-SANMLTNESA-N 385.507 5.022 0 50 GKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1 5005172 PMUMEXYKAACPAL-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA CCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1 5030443 IARNAXYTVOSJDY-UHFFFAOYSA-N 386.451 5.926 0 50 GKAA COc1ccc(-c2csc3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 5313459 IVGWSJHLMUTXLX-UHFFFAOYSA-N 382.488 6.405 0 50 GKAA Cc1ccc(-c2c(CN3CCN(c4cc(C)ccc4C)CC3)csc2C)cc1 6797742 VSAKWVFLBUIVMS-UHFFFAOYSA-N 390.596 5.971 0 50 GKAA aggregator CCn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(Cl)c(Cl)c1 13325518 CBNVUIPKDBBNDZ-UHFFFAOYSA-N 398.746 6.218 0 50 GKAA O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1sc2ccccc2c1Cl 13957967 TZXMUNREDYZGDO-UHFFFAOYSA-N 389.307 5.662 0 50 GKAA CCCn1cc(-c2ccnc(N[C@H](CC(C)(C)C)c3cccnc3)n2)c(C)n1 48233965 YZORYEBTBATPPP-HXUWFJFHSA-N 378.524 5.043 0 50 GKAA CC[C@H]1C[C@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118915726 QBDHHZLEIBPNSS-RRWSKYPASA-N 386.576 5.722 0 50 GKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3ccc(F)cc3)C[C@H]12 247974098 VTBAPUUHNSNVFF-WZEDYSKBSA-N 392.514 5.745 0 50 GKAA O=C(COC(=O)c1ccccc1-c1ccccc1)c1ccc(Br)cc1 975627 GIYRGGCYORYZNU-UHFFFAOYSA-N 395.252 5.156 0 50 GKAA Cc1ccccc1C(=O)Nc1ccc(Oc2ccc(Br)cc2)cc1 991702 UYOFUPJLZNPWMC-UHFFFAOYSA-N 382.257 5.802 0 50 GKAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)cc1 1118067 NUPZRKVEVWKAQI-NSHDSACASA-N 384.726 5.530 0 50 GKAA Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1C 1170133 DAWLDYPNTHUBCL-UHFFFAOYSA-N 387.719 5.390 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1ncc(Cc2cccc(Cl)c2)s1 2330500 KNLQVHUKOGXBKF-UHFFFAOYSA-N 378.284 5.685 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl 2779343 DYDALUAOEWLADN-UHFFFAOYSA-N 393.097 6.098 0 50 GKAA Cc1ccc2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)C(=O)N2C 5013641 UZBIZLVVHMFOCZ-UHFFFAOYSA-N 391.474 5.268 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2cccc(Cl)c2)cc1 5073921 OFLSZWIROCKACD-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA CCCCn1nc(C)c2c(C(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 13961129 MKXFCWLUTMZAAX-UHFFFAOYSA-N 384.257 6.451 0 50 GKAA CCn1c(SCc2cccc(C)c2)nnc1[C@H](C)Oc1cccc(Cl)c1 14090384 BTIXVNVAOFLZNM-HNNXBMFYSA-N 387.936 5.692 0 50 GKAA Cc1ccc(-n2ncc3c2CCC[C@H]3NCc2cccc3cnccc23)cc1C 14969797 IZZDQYGSHLSOLY-XMMPIXPASA-N 382.511 5.205 0 50 GKAA S=C(NCCCc1ccccc1)Nc1ccc(Br)cc1Cl 17078385 TXPPGDSILDIQNI-UHFFFAOYSA-N 383.742 5.022 0 50 GKAA Cc1cccc2cc(CN(C)Cc3nncn3C(C)C)c(-c3cccs3)nc12 72429168 VCSFYZTWPAQSKI-UHFFFAOYSA-N 391.544 5.076 0 50 GKAA C[C@@H]1CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1 100822001 DVKDIXUNHPLEDU-NPFVIJTESA-N 391.511 5.702 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C 257348465 FVBJWENATSMJIB-FMWIMOTDSA-N 388.680 7.469 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1CC/C2=C(\Br)CO 257348930 KBGGDQJZJSJYGG-LUZZWYSGSA-N 397.397 5.031 0 50 GKAA CC(C)c1cccc(N(CCO)Cc2cc3c(Br)cccc3[nH]2)c1 1875359008 QMQCNBWQEXAYIQ-UHFFFAOYSA-N 387.321 5.053 0 50 GKAA COc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1OC 803505 HGJZSZIJOAVBQI-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA COc1cc2c(cc1NC(=O)[C@@H](C)Oc1cccc(Cl)c1)oc1ccccc12 1141305 LAYXHFGQLVVTRV-CYBMUJFWSA-N 395.842 5.654 0 50 GKAA CC(C)CC(=O)NC(=S)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1182847 GSTPZHJUSSBTIO-UHFFFAOYSA-N 387.892 5.007 0 50 GKAA CC(=O)Nc1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 1428240 XDFHOEGHGGFQKU-UHFFFAOYSA-N 378.284 5.819 0 50 GKAA FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cc3ccncc3)cc2)c1 2861427 BVKHORICLXPWEI-UHFFFAOYSA-N 387.430 5.500 0 50 GKAA CC[C@@]1(C)C[C@@](CCN(Cc2ccccc2F)C(C)=O)(c2ccccc2)CCO1 4907897 ODLOYKDADYCPNV-DQEYMECFSA-N 397.534 5.481 0 50 GKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2 4910704 SOTLXBBRCAPBCP-QGZVFWFLSA-N 397.490 5.645 0 50 GKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 5683723 RLWASFGQVCIKHC-JTHBVZDNSA-N 392.861 6.030 0 50 GKAA Cc1ccc(-n2c(S)nnc2CSCc2ccccc2C)cc1Cl 6401685 JKLXTJVIEIXJHA-UHFFFAOYSA-N 375.950 5.260 0 50 GKAA Cc1cc(=O)oc2cc(NC(=S)N[C@H](C)c3ccc(C(C)(C)C)cc3)ccc12 17080684 XAOBDXYXISBOJD-OAHLLOKOSA-N 394.540 5.447 0 50 GKAA CC(C)[C@@H](C)/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 1501007357 OILXMJHPFNGGTO-MLUDNOHXSA-N 398.675 7.411 0 50 GKAA Cc1ccc(C(=O)CCC(=O)N[C@H]2CCC(C)(C)C[C@H]2c2ccccc2)s1 1875329096 DJYPXKAISMJVFZ-OALUTQOASA-N 383.557 5.498 0 50 GKAA CCc1cc(CN(C)C(=O)c2ccc(-c3cccc4nc(C)ccc34)cc2)on1 2356169264 OCRWKPXTTSKJSC-UHFFFAOYSA-N 385.467 5.033 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(OC(F)(F)F)cc1 856078 HKMWUEBTVWGJBW-UHFFFAOYSA-N 396.752 5.454 0 50 GKAA O=c1c(Oc2ccccc2Cl)coc2cc(OCc3ccccc3)ccc12 950685 AUKWGEBCSAFFOK-UHFFFAOYSA-N 378.811 5.818 0 50 GKAA Cc1ccc(-n2nc3ccc(NC(=O)c4ccccc4Cl)cc3n2)cc1Cl 1184145 KOLVLXHFLLVWNO-UHFFFAOYSA-N 397.265 5.288 0 50 GKAA c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)nc2-c2ccccc2)cc1 1712392 ZPKCJXWKXAHCSX-UHFFFAOYSA-N 384.482 7.145 0 50 GKAA in-vitro CCCCOc1ccccc1NC(=O)CCCOc1ccc(Cl)cc1Cl 1777481 DUQCVMOQQQDMCE-UHFFFAOYSA-N 396.314 5.970 0 50 GKAA O=C(CC(CC(=O)OCc1ccccc1)c1ccccc1)OCc1ccccc1 2917988 CPKOBIVKHNFWFL-UHFFFAOYSA-N 388.463 5.037 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc2ccccc12 2921292 MYUUFKPZGGAEQL-UHFFFAOYSA-N 394.499 6.677 0 50 GKAA O=c1cc(C(F)(F)F)c2ccc(OCc3c(Cl)cccc3Cl)cc2o1 2976717 JBHFORVXKMMOJS-UHFFFAOYSA-N 389.156 5.698 0 50 GKAA CCc1ccc(-n2c(S)nnc2-c2cccc(OC(F)(F)C(F)F)c2)cc1 6419026 MRDXOJVXXGAVNS-UHFFFAOYSA-N 397.397 5.022 0 50 GKAA Cc1ccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)o1 20322975 SIJGEGZKNPAUNG-MRXNPFEDSA-N 377.444 5.072 0 50 GKAA COc1ccc(OC)c(NC(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)c1 35561647 ZOQQGFFGIXLZEU-LJQANCHMSA-N 388.895 5.506 0 50 GKAA CSc1ccccc1NC(=O)N1CCCC[C@H]1c1ccc(CN(C)C)cc1 96148333 MYPVTSXGBOUIED-FQEVSTJZSA-N 383.561 5.229 0 50 GKAA CC(C)C(CS(=O)(=O)N1CC2(CCCCC2)[C@@H]1c1ccccc1)C(C)C 1875343206 FYFXLTUTQOZYHD-NRFANRHFSA-N 377.594 5.252 0 50 GKAA CC(C)[C@@H](NC[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875343913 YECLEOKSKADBIN-ONGXBYRLSA-N 396.358 5.419 0 50 GKAA COc1cccc(C(=O)c2oc3ccccc3c2NC(=O)CCc2ccccc2)c1 1052598 NGFGYTIBXXXOIA-UHFFFAOYSA-N 399.446 5.244 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(C)c1 1110034 WIEAZKXMVLMMJO-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA COc1ccc([C@H](C)N(C)C(=O)C(c2ccccc2)c2ccccc2)cc1OC 1156488 CUHKVJHMNQLSMQ-SFHVURJKSA-N 389.495 5.055 0 50 GKAA Brc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)s1 1156796 ZAPIYKOPHKPEAT-UHFFFAOYSA-N 393.356 6.358 0 50 GKAA CCc1ccc2oc(-c3ccc(C)c(NS(=O)(=O)c4ccccc4)c3)nc2c1 1206610 BQJHEMYBOOUUTI-UHFFFAOYSA-N 392.480 5.166 0 50 GKAA Nc1cc(-c2ccc(Br)cc2)nn1-c1ccc(Cl)cc1Cl 1390564 DZBOUAFANPQZPE-UHFFFAOYSA-N 383.076 5.191 0 50 GKAA C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)C1 1459740 ILZDUUXMEGHOKV-GJZGRUSLSA-N 379.891 5.068 0 50 GKAA O=C(CCSc1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 2531680 SHADSSKZBCTFJX-UHFFFAOYSA-N 397.337 6.481 0 50 GKAA COc1ccc([C@@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Cl)cc2)cc1 2884886 INEAANOWKXCWFW-JOCHJYFZSA-N 379.887 6.083 0 50 GKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)/C=C/c1ccccc1 2929580 VQLWCBOXKGLBGE-GXDHUFHOSA-N 396.490 6.579 0 50 GKAA CCOc1ccccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 2953826 FMTACEFYRNNLBO-KNTRCKAVSA-N 377.871 5.918 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccccc1Cl 8275253 NKDRMTLIYDYKFX-UHFFFAOYSA-N 389.286 5.499 0 50 GKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12 20615082 UWCWDYPDPMDVRH-UHFFFAOYSA-N 399.391 6.427 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN[C@@H](C)Cc3cccs3)ccc2c1 23130489 OCFPHCZODLGNAC-HNNXBMFYSA-N 377.513 5.021 0 50 GKAA Cc1ncsc1CN(Cc1ccccc1)Cc1nc(-c2cccs2)oc1C 55134273 YVRZTGNCQFCZGE-UHFFFAOYSA-N 395.553 5.679 0 50 GKAA Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12 149881647 XCFRUAOZMVFDPQ-AWEZNQCLSA-N 392.524 5.089 0 50 GKAA in-vitro COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 248230452 KRBPSZPEGAZZAB-OFDGWVPXSA-N 386.576 5.580 0 50 GKAA CC(C)c1ccc2occ(C(=O)Nc3c(-c4cccnc4)nc4ccccn34)c2c1 1875358993 PTUWSKFYEAFJQW-UHFFFAOYSA-N 396.450 5.518 0 50 GKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(C)cc3)cc12 623881 OSVVADZSHIKKAU-UHFFFAOYSA-N 389.245 5.178 0 50 GKAA biogenic Cc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 970526 WHSMHNUHSHLCHB-UHFFFAOYSA-N 396.537 5.501 0 50 GKAA COC(=O)c1ccc(NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 1059997 OUYMMMYSUPAGOC-UHFFFAOYSA-N 380.252 5.247 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2 1084381 KTZKCLGJLMCMCP-UHFFFAOYSA-N 390.508 5.440 0 50 GKAA Nc1ccc2nc(SCC(=O)n3c4c(c5ccccc53)CCCC4)sc2c1 1170428 VZSIMICMFBCGAK-UHFFFAOYSA-N 393.537 5.145 0 50 GKAA Nc1ccc2nc(SCC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 1206114 LMIXFYPNXOETMO-UHFFFAOYSA-N 376.506 5.521 0 50 GKAA O=C(Nc1cccc(NC(=O)c2cccc(Cl)c2)c1)c1cccc(Cl)c1 1216515 JKHBACOFQDYETG-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc(OCc4cccc(OC)c4)ccc23)cc1 2228663 BXXDPKSIISFPTF-UHFFFAOYSA-N 388.419 5.056 0 50 GKAA biogenic CCn1c(COc2ccc(C)cc2)nnc1SCc1cccc2ccccc12 2447576 JTDBWSWXYPOJLI-UHFFFAOYSA-N 389.524 5.631 0 50 GKAA CCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C1=O 2816870 RPIMGUWXSPATFT-ZHZULCJRSA-N 397.496 5.111 0 50 GKAA CCCCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 2856751 IAGWMVNVUHKRLZ-UHFFFAOYSA-N 386.495 5.335 0 50 GKAA CCOc1cccc2cc(-c3nc(-c4ccc(Cl)cc4)c(C)s3)c(=O)oc12 2964178 NULGAGDWAFNPAT-UHFFFAOYSA-N 397.883 5.944 0 50 GKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C 3875448 XAVRSHOUEXATJE-RYAZMJDHSA-N 382.588 6.607 0 50 GKAA CC(C)[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 4854286 WKUNOVDTPDXJHL-YOEHRIQHSA-N 377.307 5.036 0 50 GKAA COc1ccccc1NC(=S)NCCC(c1ccccc1)c1ccccc1 8829733 RXXFNUPAGRKSIQ-UHFFFAOYSA-N 376.525 5.204 0 50 GKAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)Nc1cccc2ccccc12 12382437 YILUOIQMYPRBJS-UHFFFAOYSA-N 386.455 5.332 0 50 GKAA Fc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1Cl 13330981 YKUCMDPOIWLTAA-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA CC(=O)c1ccc(NC(=S)Nc2ccc(Br)c(Cl)c2)cc1 13519848 PLFRNOOMLFOLHF-UHFFFAOYSA-N 383.698 5.114 0 50 GKAA CCCCOc1cccc(-c2cc(-c3nnc(S)n3C)c3ccccc3n2)c1 17079748 CIEONFASLGGETL-UHFFFAOYSA-N 390.512 5.165 0 50 GKAA Cc1c(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cnn1C 20603177 GVDLSIBNXROOSI-UHFFFAOYSA-N 399.420 5.330 0 50 GKAA O=C(O)CCCCCCCCCCCCCCC(=O)OCc1ccccc1 143785968 RKIWVFNLOSNCET-UHFFFAOYSA-N 376.537 6.276 0 50 GKAA in-vitro CCCC[Sn](/C=C\C(=O)OCC)(CCCC)CCCC 195847187 XBFWLXIOONPQFL-UHFFFAOYSA-N 389.168 5.494 0 50 GKAA CCC(=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 257349756 QXHDOQVAGZXDIH-GUISXFKFSA-N 386.620 6.322 0 50 GKAA Clc1ccc(-c2[nH]c3ccccc3c2[C@H]2CCCN2Cc2ccccc2)cc1 334163128 MENYOUPBDZWQRF-HSZRJFAPSA-N 386.926 6.825 0 50 GKAA CC(C)c1noc(C2CCN(Cc3ccccc3OCc3ccccc3)CC2)n1 952989945 DXWUDBXCCNCKQW-UHFFFAOYSA-N 391.515 5.152 0 50 GKAA CC(C)c1oc(-c2ccccc2)nc1C(=O)OC[C@H]1CCc2ccccc2C1 1875342665 BRJQFULCEIUULV-KRWDZBQOSA-N 375.468 5.427 0 50 GKAA CCC(C)(C)c1ccc(C[S@](=O)Cc2ccn(-c3ccc(F)cc3)n2)cc1 2325817576 CPOPVJOMSXKNKE-MHZLTWQESA-N 384.520 5.148 0 50 GKAA CC(C)[C@H](Sc1ccccc1)C(=O)N1CC(C)(C)[C@H]1c1nccn1CC1CC1 2325828723 PJINDUGYIBMYMP-VQTJNVASSA-N 397.588 5.020 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1OC 724605 HQNDOGMBQALQFV-UHFFFAOYSA-N 383.831 5.402 0 50 GKAA CSc1cc(S(=O)(=O)c2ccc(Cl)c(SC)c2)ccc1Cl 755056 UATQXMFICVOXIM-UHFFFAOYSA-N 379.355 5.270 0 50 GKAA O=S(=O)(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc2ccccc2c1 1218361 SYXWKVNTTGSLEM-UHFFFAOYSA-N 385.794 5.313 0 50 GKAA COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1Cl 5073958 YYMFHWGBNARGDA-NRFANRHFSA-N 397.305 6.358 0 50 GKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)cc1 6230543 FRZRVBXZLHFDTA-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)[nH]1 12433636 GDQRWUUVPARUJN-DEOSSOPVSA-N 388.490 5.049 0 50 GKAA S=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2ccc(Cl)cc2)n1 13330922 GNOVNPOJGCODMX-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4cc(C)ccc4C)CC3)ccc21 55292255 QMDKMJIOHKUHIK-UHFFFAOYSA-N 397.566 5.753 0 50 GKAA CCOC(=O)CSC1=Nc2ccc(Cl)cc2[C@@H](c2ccccc2)S1 71770332 ZLBCBZBBVKYJLL-QGZVFWFLSA-N 377.918 5.460 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@H]5CC=C6C=CCC[C@]6(C)[C@H]5CC[C@]34C)N2C1 253623585 MVUKDQDMGIMFPT-VFQQZDCGSA-N 379.632 6.460 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1 1204199 FRMFQXUXZZNHTL-UHFFFAOYSA-N 378.431 5.829 0 50 GKAA CCOc1ccc2nc(SCC(=O)Nc3ccc(F)c(Cl)c3)sc2c1 1230604 OMVYMSUIDYFNIM-UHFFFAOYSA-N 396.896 5.218 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccccc4)cs3)sc2c1 2084084 FAFUXCDXRIGZGD-UHFFFAOYSA-N 384.913 6.239 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(C(C)(C)C)cc2)sc2c1CCCC2 2171563 RKKNAVNWHLXAQH-UHFFFAOYSA-N 385.529 5.353 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3)sc2c1 2197367 RJZFVUWLHOUJMJ-MRXNPFEDSA-N 388.492 5.678 0 50 GKAA COc1ccc(-c2coc3cc4oc(=O)c(Cc5ccccc5)c(C)c4cc23)cc1 2826319 JDPIOUGJXXICPU-UHFFFAOYSA-N 396.442 6.114 0 50 GKAA biogenic COc1ccc(NC(=O)C[C@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1 4064253 RTMADNHZXYVOOH-UXHICEINSA-N 381.516 5.088 0 50 GKAA biogenic Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 5715011 KBHKRJMDQIGZAT-IFMALSPDSA-N 384.882 5.929 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(F)c2)cc1 6048165 WJKXCLMSYAMXOX-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA Cc1c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)oc2ccccc12 6188533 RCYOYVYRPBJXSB-UHFFFAOYSA-N 387.279 6.031 0 50 GKAA CCOc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccc(F)cc3C)C2)cc1 12586853 KISUAUUVANHVEN-LJQANCHMSA-N 398.522 5.164 0 50 GKAA CCN(CCn1cccn1)Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C 12589279 LEZBKHXKGSNOFG-UHFFFAOYSA-N 386.499 5.036 0 50 GKAA CC[C@H](C)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 13330037 JXPSJRYKMPYKGT-QWHCGFSZSA-N 386.344 5.546 0 50 GKAA CCCCC[C@H](O)/C=C/[C@H]1C[C@H]2C[C@@H]([C@H]1C/C=C\CCCC(=O)O)C2(C)C 64858995 OHJIHGVLRDHSDV-DCPWGKAESA-N 376.581 5.983 0 50 GKAA in-vitro CCCCCCOc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)cc1 248241874 FGSAFUBNHSXEAM-CLJLJLNGSA-N 398.635 5.875 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257349896 SFRHQVIYMXPVMD-FNPUEYHFSA-N 386.664 7.677 0 50 GKAA COc1ccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)cc1 644876 FXQIKLGVOHOQLH-UHFFFAOYSA-N 396.512 5.326 0 50 GKAA CCOC(=O)c1ccc(Oc2nc(CC)nc3sc4c(c23)CCCC4)cc1 710256 OIWMAEVNARKGEO-UHFFFAOYSA-N 382.485 5.102 0 50 GKAA Cc1nc2ccccn2c1-c1csc(Nc2ccc(Br)cc2)n1 726986 LMHQXHMKTUOPEK-UHFFFAOYSA-N 385.290 5.272 0 50 GKAA COc1ccc(-c2coc3cc4oc(=O)cc(-c5ccc(OC)cc5)c4cc23)cc1 1155584 TZAGYKCHXNIQNM-UHFFFAOYSA-N 398.414 5.890 0 50 GKAA biogenic CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2cc1OC 1165673 MVLFADZKHQOOPU-UHFFFAOYSA-N 382.309 5.314 0 50 GKAA CCCCCSc1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3 2245960 ZSYQWMHQXKTQFD-UHFFFAOYSA-N 387.574 5.682 0 50 GKAA CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc(Br)cc2F)cc1 2774061 OIDSDFVITXKIKM-IZZDOVSWSA-N 376.269 5.538 0 50 GKAA Cc1sc(NC(=O)c2cccc(Cl)c2)nc1-c1ccc(Cl)c(Cl)c1 2982645 HQBSZDUCZGGYRO-UHFFFAOYSA-N 397.714 6.331 0 50 GKAA Cc1ccc(C(C)C)c(OCc2ccccc2C(=O)Nc2cccc(F)c2C)c1 4761498 GQCFBPVTSRHLOG-UHFFFAOYSA-N 391.486 6.397 0 50 GKAA CCC(C)(C)c1ccc(OC[C@H](O)CNCc2ccccc2)c(C(C)(C)CC)c1 5645374 ZSDQEHNBICRVES-JOCHJYFZSA-N 397.603 5.591 0 50 GKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@@H](C)CCC[C@@H]1C 6202248 YDWRILHQRGVLMC-KBPBESRZSA-N 388.558 5.161 0 50 GKAA Cc1ccc(-c2nc(NC(=O)CCCOc3ccccc3C)sc2C)cc1 9359708 QUJZRWISINJWCY-UHFFFAOYSA-N 380.513 5.533 0 50 GKAA COc1cc(C)c(-c2nc(CN(CC3CCC3)C[C@@H]3CCCO3)c(C)o2)cc1C 12443261 SZQCXHMQSHLBGG-FQEVSTJZSA-N 398.547 5.057 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)Nc1c(F)cc(F)cc1Br 17076856 XYQHORNUMVLTJS-UHFFFAOYSA-N 375.600 5.333 0 50 GKAA CCCCC[C@H](C)NC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC 17079789 HMYBLVPIEYHWDC-AWEZNQCLSA-N 390.574 5.457 0 50 GKAA COc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 17113233 ZMCJTRRWKIJISF-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA Fc1ccccc1N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1 55543357 BGBHAOWTIAAJQP-UHFFFAOYSA-N 396.893 5.594 0 50 GKAA O=c1oc2ccccc2c(-c2cnn(-c3ccccc3)c2)c1-c1ccc(Cl)cc1 71785273 LXNSETSORRLYLD-UHFFFAOYSA-N 398.849 5.966 0 50 GKAA C[S@@](=O)Cc1cccc(NCc2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 134196353 XHCSTPVHPHNYRI-VWLOTQADSA-N 394.323 5.744 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@H](c3ccccc3)C2=C1O 409415330 AYCAXLKAOFJQJT-QFIPXVFZSA-N 399.494 5.147 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1 1775976164 KULRRXPNHLEEKF-OALUTQOASA-N 388.854 5.890 0 50 GKAA Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1I 675370 FIRKRLJOQOAYCA-UHFFFAOYSA-N 387.220 5.005 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1c2ccc(F)cc2CC[C@@H]1C 998721 OQGMOQKCNBNFKW-LBPRGKRZSA-N 384.838 5.424 0 50 GKAA COc1ccc(-c2nc(NC(=O)c3ccc(C(C)(C)C)cc3)sc2C)cc1 1143824 GLSFQADATYXLGB-UHFFFAOYSA-N 380.513 5.677 0 50 GKAA CC(C)(C)c1cc(-c2cc(C(C)(C)C)n(-c3ccccc3)n2)nn1-c1ccccc1 1651036 DLGNUGVUKPQERU-UHFFFAOYSA-N 398.554 6.320 0 50 GKAA CSc1ccc(NC(=O)Oc2ccc(C(C)(C)C)cc2Br)cc1 2172796 CLGBMFSDCLKADX-UHFFFAOYSA-N 394.334 6.079 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(C(F)(F)F)c1 2310076 HUXLNANCFNJTNL-UHFFFAOYSA-N 392.204 5.810 0 50 GKAA Cc1ccc2c(c1)[C@]1(c3ccccc3)Nc3ccc(C)cc3[C@]1(c1ccccc1)N2 2362278 YSMFJUCYOMAZSW-NSOVKSMOSA-N 388.514 6.342 0 50 GKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1ccccc1)C2 4912580 ZWBZQYWHWKMKGK-IBGZPJMESA-N 393.527 5.617 0 50 GKAA Cc1cc(OCc2nnc(SCc3ccc(Cl)cc3)n2C)ccc1Cl 4985675 OQENLBNVAJPHNU-UHFFFAOYSA-N 394.327 5.302 0 50 GKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)[C@@H]5CC[C@]43C)[C@@H]12 257350096 USIJSSKINMDISQ-BKFCCKTKSA-N 384.648 7.287 0 50 GKAA O=C(NCc1ccco1)c1ccc(COc2cc(Cl)ccc2Cl)cc1 673357 XHGMBYMMYAIVTH-UHFFFAOYSA-N 376.239 5.095 0 50 GKAA COc1cccc([C@H](C)NC(=O)c2sc3cccc(Cl)c3c2Cl)c1 1112009 XPUWEZAGHCBCFC-JTQLQIEISA-N 380.296 5.708 0 50 GKAA COc1ccccc1Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1 1183745 DWEFOKSLGFYSNA-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2C)sc(C)c1-c1ccccc1 2764438 LGVDBLJRPSDKNC-UHFFFAOYSA-N 379.481 5.461 0 50 GKAA FC(F)Oc1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1Cl 2857819 VBYJTBIXKDDWGJ-UHFFFAOYSA-N 377.243 5.081 0 50 GKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4309671 BDLCHTBVAQIDHY-GHTZIAJQSA-N 380.900 5.952 0 50 GKAA CC(C)(C)c1ccc(-c2noc(CCCC(=O)Nc3ccccc3Cl)n2)cc1 4820514 FSYKGMNELJRDAF-UHFFFAOYSA-N 397.906 5.649 0 50 GKAA O=C(CCC1CCN([C@H]2CCc3ccccc3C2)CC1)Nc1ccccc1Cl 11999761 QXHQOFMILKSCDC-NRFANRHFSA-N 396.962 5.328 0 50 GKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(-c4ccccc4F)c3n2)c1 20604145 WAOODWFOZXXTKD-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA CC1=C(C)[C@@]2(C)[C@@]3(Cl)C(Cl)=C(Cl)[C@@](Cl)(C3(Cl)Cl)[C@]12C 169615842 UJVFFLNHADFBKQ-WYUUTHIRSA-N 380.957 6.195 0 50 GKAA O=C(NCC[C@@H]1C[C@H]2CC[C@H]1O2)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2325863640 QSMGHWDVUHQZLC-JSNMRZPZSA-N 386.879 5.211 0 50 GKAA O=C(CSCc1ccccc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 1145477 QXNJRRYMQJDQOX-UHFFFAOYSA-N 394.245 5.884 0 50 GKAA CCOc1ccc2nc(NC(=O)C(c3ccccc3)c3ccccc3)sc2c1 1202533 PHJVLPZRTKSVDL-UHFFFAOYSA-N 388.492 5.466 0 50 GKAA Cc1ccccc1-c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 1240935 HVZDVKKCMCCVNZ-UHFFFAOYSA-N 379.272 5.464 0 50 GKAA Cc1ccc(N[C@@H]2C[C@H](C)N(C(=O)c3ccc(F)cc3)c3ccc(C)cc32)cc1 2059435 VYUJSNPJDQYXJO-FDDCHVKYSA-N 388.486 6.035 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3ccco3)cc(-c3cccs3)nc12 2890194 XHJFDXMGSNAWGN-UHFFFAOYSA-N 382.872 5.448 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)c(OC)c1 4011748 KKEFDQUPJPZNOR-QFIPXVFZSA-N 392.886 5.713 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc(OCc4ccccc4)c(Cl)cc23)cc1 4808015 ZPSHUJPWFJTZRB-UHFFFAOYSA-N 392.838 5.701 0 50 GKAA CC(C)c1cc(=O)n2nc(Cc3ccccc3)c(-c3cccc4ccccc34)c2[nH]1 5563470 DVYZWEZPCGXCGF-UHFFFAOYSA-N 393.490 5.557 0 50 GKAA O=C1CC[C@@H](N2CCC[C@@H](c3ccccc3)C2)CCN1Cc1ccccc1Cl 14984353 KTSHULMOZSFPSP-IFMALSPDSA-N 396.962 5.101 0 50 GKAA O=C(Nc1cccc2ccccc12)c1ccc(CN2CCc3ccccc3C2)cc1 20494690 SWXBAUCLIHPQNE-UHFFFAOYSA-N 392.502 5.650 0 50 GKAA CCCCC1CCC(C2CCC(c3ccc(OC(F)(F)F)cc3)CC2)CC1 32223380 CBZNJTPIKWQADV-UHFFFAOYSA-N 382.510 7.856 0 50 GKAA CCCCCn1c(C)c(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21 43012205 JAVDQKMSPNBPCK-UHFFFAOYSA-N 383.535 7.087 0 50 GKAA in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](C)[C@](C)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 253487032 CYQDBDOFCYSROZ-INKJCRPKSA-N 386.576 5.722 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 253498990 BGSWILYBWIQYKQ-WUXPCJCZSA-N 394.555 5.536 0 50 GKAA biogenic CC(=O)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@]12C 1848443665 NYJPQNDSCIEILZ-SAPHDTMWSA-N 386.620 6.322 0 50 GKAA CCOC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3)cc12 623684 LPEWIPJAMJHKMR-UHFFFAOYSA-N 389.245 5.259 0 50 GKAA biogenic Cc1cc(OCC(=O)Nc2ccccc2C(C)C)cc(C)c1Br 627879 MTUJUQKNZBBQNC-UHFFFAOYSA-N 376.294 5.207 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccc(F)cc2)cs1 1013718 QBJWRGZSKASTFR-UHFFFAOYSA-N 397.258 5.274 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 1042241 QXVMBIKREMZRBT-QMMMGPOBSA-N 379.070 5.706 0 50 GKAA CC(=O)Nc1cccc(-c2csc(Nc3ccc(Br)cc3)n2)c1 2859710 UKLXDEFAODMPRA-UHFFFAOYSA-N 388.290 5.275 0 50 GKAA CCCCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2Cl)cc1 2906334 VTLHMPSLQAMIIQ-QHCPKHFHSA-N 390.914 6.454 0 50 GKAA CCCc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1 2931664 YHHMAILEJNEKCD-DVECYGJZSA-N 384.523 6.231 0 50 GKAA Cn1cc(C(=O)c2ccc(Cl)cc2Cl)cc1C(=O)C(Cl)(Cl)Cl 3069918 ZZVYGNCWJKJDOJ-UHFFFAOYSA-N 399.488 5.116 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cccc(Cl)c3n2)cc1 6419011 OTMQOELTLHGIBX-UHFFFAOYSA-N 387.870 5.765 0 50 GKAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2c(Cl)cccc2Cl)CC(=O)N1 6819913 UFEJLAGQWLATBC-CQSZACIVSA-N 396.314 5.137 0 50 GKAA Cc1nc(NCc2ccsc2)sc1-c1ccn(Cc2cccc(F)c2)n1 15005913 SKHFCDNWWKYLAS-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA Cc1cccc2cc(-c3nnc4c(Cl)nc5ccccc5n34)c(Cl)nc12 43573896 NJMMYILCAOVARI-UHFFFAOYSA-N 380.238 5.108 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 253609789 KRBPSZPEGAZZAB-GEQUHMMGSA-N 386.576 5.580 0 50 GKAA COc1ccc(Cc2noc([C@H](Cc3ccccc3)CC(C)C)n2)cc1OC 1875343122 RIYBITMMHWWUEM-IBGZPJMESA-N 380.488 5.050 0 50 GKAA Cc1cc(O[C@@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)cc(C)c1Cl 935640 VORMKGAIZFKJBB-ZDUSSCGKSA-N 393.940 5.262 0 50 GKAA O=C1OC(c2ccco2)=N/C1=C/c1ccccc1OCc1cccc2ccccc12 1117772 DHIBTESRFGGNKT-RCCKNPSSSA-N 395.414 5.356 0 50 GKAA COc1ccc2c(Cl)c(C(=O)N3CCc4ccccc43)sc2c1Cl 1161891 ZWJAPFXGTRCSBA-UHFFFAOYSA-N 378.280 5.420 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)c1cc2cc(Cl)ccc2oc1=O 2866594 GECFJCIKLWNRBA-UHFFFAOYSA-N 375.811 5.366 0 50 GKAA C=C1S[C@@](c2ccc(C)cc2)(C(F)(F)F)NC(=O)N1c1ccc(C)cc1 3145503 DHGHULONYVYMFQ-SFHVURJKSA-N 378.419 5.453 0 50 GKAA Fc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 4661059 BEZAKURSXPVWON-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA CCOc1ccccc1Nc1nc(-c2ccc(Cl)cc2)c(CC(=O)O)s1 4706900 BAGHAUKKNFKAMT-UHFFFAOYSA-N 388.876 5.233 0 50 GKAA O=C(OCc1cc(-c2ccc(Cl)c(Cl)c2)on1)c1c(F)cccc1F 5670439 JZJBEEXLOLZIBH-UHFFFAOYSA-N 384.165 5.284 0 50 GKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](O)c1cccc2ccccc12 6344509 HNFNBMNWXYXDJR-HSZRJFAPSA-N 390.375 6.182 0 50 GKAA COc1cccc([C@H]2CCCN2Cc2nc(-c3ccc(OC)c(C)c3)oc2C)c1 11753647 NBPIAADRCYJRJA-JOCHJYFZSA-N 392.499 5.313 0 50 GKAA CN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)C[C@@H]2[C@@H]1c1ccccc1 13395999 SPPOYKISQNMIHA-LWDDGCSTSA-N 393.534 5.245 0 50 GKAA Cc1cc(CN)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 71331761 QWJOPXDAQCDRRM-UHFFFAOYSA-N 389.282 5.581 0 50 GKAA in-vitro Cc1csc(Nc2nccc(-c3sc(-c4ccc(Cl)cc4)nc3C)n2)n1 221561132 DVXKHJSDDBQHMS-UHFFFAOYSA-N 399.932 5.737 0 50 GKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cc2ccccc2o1 841548 XFRCOTOSWMCALU-UHFFFAOYSA-N 390.826 5.591 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccc(C)cc4)cc3n2)cc1 1040207 FMQKXUOUVRFXQD-UHFFFAOYSA-N 383.373 5.399 0 50 GKAA Cc1ccccc1C1=N/C(=C/c2cn(Cc3ccccc3)c3ccccc23)C(=O)O1 1120406 RPHPBIYXXYDJHG-HZHRSRAPSA-N 392.458 5.343 0 50 GKAA COc1ccc(OC)c(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1 1182747 HMAVFTKBPUTVDU-NRFANRHFSA-N 379.481 5.176 0 50 GKAA COC(=O)c1ccccc1NC(=O)c1ccc(-c2ccc(Cl)cc2Cl)o1 1208423 CLYQGCMVQKTVBL-UHFFFAOYSA-N 390.222 5.292 0 50 GKAA CCCCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 1769165 QFYSVGQWQUKJQB-UHFFFAOYSA-N 382.412 5.518 0 50 GKAA COC(=O)c1ccc(OC(=O)OC(C)(C)c2ccc(-c3ccccc3)cc2)cc1 2149585 PXYPBZYXNPAGFW-UHFFFAOYSA-N 390.435 5.591 0 50 GKAA Cc1ccc(C)c(Cn2c([C@@H](C)NC(=O)c3cccs3)nc3ccccc32)c1 2721351 DMKVDIBMOCIPAK-QGZVFWFLSA-N 389.524 5.254 0 50 GKAA CC(=O)Nc1ccc2nc(SCc3cccc(Br)c3)sc2c1 2836487 VUWFSBZMSJHGLX-UHFFFAOYSA-N 393.331 5.310 0 50 GKAA CC(C)C(=O)c1cc2c(cc1NC(=O)Nc1cccc3ccccc13)OCCO2 2869180 BPCRKAHIPBGMHX-UHFFFAOYSA-N 390.439 5.094 0 50 GKAA CCCCCOc1ccc(S(=O)(=O)c2ccc(OCCCCC)cc2)cc1 2923622 SWNLNXBKEYBIJF-UHFFFAOYSA-N 390.545 5.657 0 50 GKAA CCc1ccc(-n2c(-c3ccc(SC(F)F)cc3)c[n+]3c2CCCCC3)cc1 5569385 LLLLVWULUZWSBE-UHFFFAOYSA-N 399.530 6.035 0 50 GKAA COc1ccc([C@@H](CC(=O)N[C@H](C2CCCCC2)C2CCC2)C(F)F)cc1 1875337307 WMWVEUOONDIIHK-TZIWHRDSSA-N 379.491 5.299 0 50 GKAA Cc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Br)c1 637250 FUOKSDHQNBTVKM-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 656530 UZCKVEXCDBOVEZ-UHFFFAOYSA-N 394.261 5.856 0 50 GKAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1nnc(C2CCCCC2)s1 959324 SOVMQYLSUAIJLZ-UHFFFAOYSA-N 393.512 5.270 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)CSCc1ccc(Br)cc1 1061520 ITBLDGLQZZNGFO-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2OC)c1 1208239 ULNUEFMCCRHCAW-UHFFFAOYSA-N 388.423 5.154 0 50 GKAA O=c1cc(-c2ccccc2)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1 1902797 PBGJRPHCGUIIPV-UHFFFAOYSA-N 396.364 6.058 0 50 GKAA CC[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)c1ccc([C@H](C)CC)cc1 2789285 BNMPHXCQZIQITG-VLIAUNLRSA-N 397.902 5.841 0 50 GKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)c1 6248508 OJGIAYSBMQBCOV-FYYLOGMGSA-N 396.918 5.799 0 50 GKAA COc1cc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccco2)ccc1F 11879694 WKBGCXVHXYQBRO-QHCPKHFHSA-N 376.431 5.056 0 50 GKAA Cc1cc(N(CCc2ccccc2)Cc2ccccc2)nc2cc(Cl)ccc12 19730670 KJLNZSWROLCNEI-UHFFFAOYSA-N 386.926 6.446 0 50 GKAA C[C@@H](N[C@H](C)c1ccccc1Br)c1ccccc1Br 36945583 IVHPEUYIDISHIW-VXGBXAGGSA-N 383.127 5.623 0 50 GKAA in-vitro COc1cc(NC(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc(OC)c1 64984911 FEEGTJMUUBQCOL-HXUWFJFHSA-N 388.895 5.506 0 50 GKAA O[C@H](C[C@H]1CCCCCN1c1nc(C(F)F)nc2ccccc12)c1ccco1 229880334 VRVKLUNCBCOGEH-RHSMWYFYSA-N 387.430 5.033 0 50 GKAA COc1ccc([C@@H]2CCCCCN2[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1 252445421 UMZYZWLHLXYLRD-UTKZUKDTSA-N 396.531 5.031 0 50 GKAA C[C@@]12CC[C@@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)C(I)=CC[C@H]12 936069214 DHZJEYGWSNDRGN-FLDBGCDGSA-N 398.328 5.239 0 50 GKAA Cn1c(C(=O)O[C@@H]2CCC[C@H]2Cc2ccc(Cl)cc2)ccc1-c1ccccc1 1875343432 IMKUQKNUIUFYRM-WMZHIEFXSA-N 393.914 5.914 0 50 GKAA C[C@H]1CCc2c(sc3ncnc(S[C@H](C)C(=O)OCc4ccccc4)c23)C1 645423 BYLHQTYICVHVFS-UONOGXRCSA-N 398.553 5.040 0 50 GKAA CCOC(=O)c1cc(C)sc1NC(=O)c1sc2cc(F)ccc2c1Cl 1190445 YOOBYVIUFCIHRQ-UHFFFAOYSA-N 397.880 5.493 0 50 GKAA COc1ccc2c(c1)-c1c(sn(-c3cc(C)cc(C)c3)c1=S)C(C)(C)N2 2092173 DRFMKWQVWWMDTN-UHFFFAOYSA-N 382.554 6.221 0 50 GKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)[C@H](C(=O)O)C1 2735875 PFNAAIWWLHWYAV-QZTJIDSGSA-N 398.528 5.121 0 50 GKAA COc1ccc(OC)c([C@@H](C)NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 5041549 FSCPUBLHAZVWDN-SNVBAGLBSA-N 385.316 5.058 0 50 GKAA CCN(C(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12)c1cc(C)ccc1C 7000857 MFAJEWCVQNUNQD-UHFFFAOYSA-N 391.515 5.333 0 50 GKAA CCN(Cc1csc(C(C)=O)c1)CC1CCN(CCc2ccccc2C)CC1 11950550 JSIVWQNUBHZKEF-UHFFFAOYSA-N 398.616 5.036 0 50 GKAA COc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cccc(O)c1 19771699 WFKQQUMQMKTUJD-VWLOTQADSA-N 384.479 5.030 0 50 GKAA CCn1ccnc1CN(C)Cc1nc(-c2ccc(-c3ccccc3)cc2)oc1C 20774702 BPKQDLKQWFZQRB-UHFFFAOYSA-N 386.499 5.165 0 50 GKAA c1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@H]3c2ccccc2)cc1 25760387 QKUHRMSTHCNTAR-CRMLLVLTSA-N 386.583 6.916 0 50 GKAA O=C(Nc1ccccc1OCC(F)F)N1CC=C(c2c[nH]c3ccccc23)CC1 120113824 ZUNRRZHINKPLNW-UHFFFAOYSA-N 397.425 5.133 0 50 GKAA O=C(N[C@H]1Sc2ccccc2N=C1c1cccs1)c1ccc(Cl)cc1 170623687 HLLFPZZDDWPBLY-IBGZPJMESA-N 384.913 5.384 0 50 GKAA Cc1ncc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1 498587577 BHQOOKMATVWVHL-UHFFFAOYSA-N 376.403 5.067 0 50 GKAA C[C@H](N[C@@H]1CCSC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 584904361 DEVFWHKOGTUAHO-VVCNCOPASA-N 376.009 5.662 0 50 GKAA CCOC(=O)Cc1csc(-c2ccc(COc3ccccc3C(C)C)cc2)n1 1775971149 OHGMQGDOTHMKMZ-UHFFFAOYSA-N 395.524 5.618 0 50 GKAA Cc1ccc(NC(=O)c2nc(-c3ccc(C)cc3)oc2-n2nc(C)cc2C)cc1 2050025050 QFKKLZXWKJFBPB-UHFFFAOYSA-N 386.455 5.013 0 50 GKAA CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(Cl)cc1 1072583 JEIZKUXWRPYROW-UHFFFAOYSA-N 375.921 5.089 0 50 GKAA Cc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1Cl 1144363 YKCLUAUBOKVUSG-UHFFFAOYSA-N 377.831 5.412 0 50 GKAA C[C@]12C(=O)N(c3ccccc3Cl)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1180795 HCAGGONZRHMCBA-FEIQLAPHSA-N 399.877 5.127 0 50 GKAA O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2Cl)N1Cc1ccccc1 2957711 JXYJXIFBZNKALM-FQEVSTJZSA-N 383.278 5.760 0 50 GKAA aggregator CCCc1sc(NC(=O)c2ccco2)nc1-c1ccc(Br)cc1 2981759 HIRJGVJBOFKLFN-UHFFFAOYSA-N 391.290 5.370 0 50 GKAA C[C@@H](c1ccccc1)[C@H]1Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 2998875 VKSTVABDPQFJCU-BTYIYWSLSA-N 396.412 5.908 0 50 GKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@@H]12 3814428 ZGDZDAPCWHIIKB-LVYWIKMTSA-N 394.555 5.824 0 50 GKAA biogenic,in-vitro O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 4993727 HGIZSKVQGLJTPK-UHFFFAOYSA-N 376.195 5.204 0 50 GKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2C(=S)NCc2ccccc2)cc1 4995935 UDOURWWPOWOYQZ-IBGZPJMESA-N 395.528 5.113 0 50 GKAA Clc1ccc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)s1 12447420 WMXQPHGZGHJATJ-UHFFFAOYSA-N 379.916 5.748 0 50 GKAA CSc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)cc1 12751442 CZKKRHQGCRIGOU-MRXNPFEDSA-N 387.932 5.105 0 50 GKAA CSc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 20036852 OWNLMVNSQNQECB-UHFFFAOYSA-N 388.536 5.219 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(-c4ccc(O)cc4)nc32)cc1 20605422 JBPMWYBPHQBSPQ-UHFFFAOYSA-N 397.400 5.488 0 50 GKAA CN(C(=O)[C@@H]1C[C@H]1c1ccccc1F)[C@@H](c1ccccc1)c1ccc(F)cc1 222056151 YPXDJTMKAURTHK-XJUOHMSHSA-N 377.434 5.316 0 50 GKAA Cc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1C 722982625 JRKCKCNSCYMXKV-UHFFFAOYSA-N 387.435 5.363 0 50 GKAA COc1ccccc1C[C@@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 824048 FQFJIJMMCVBRBL-KRWDZBQOSA-N 382.467 5.017 0 50 GKAA biogenic O=C(Nc1ccccc1)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 837044 OHQKJBACPAUXFT-CYBMUJFWSA-N 393.101 5.270 0 50 GKAA Cc1ccc(COc2c(C(=O)c3cnn(C(C)(C)C)c3)ccc3ccccc23)cc1 1395048 JSLWMYNKBKGWMJ-UHFFFAOYSA-N 398.506 5.910 0 50 GKAA C(=C/c1ccccc1)\CSc1nnc(SC/C=C/c2ccccc2)s1 2171487 NHXOMVFJTPLHEF-FNCQTZNRSA-N 382.579 6.149 0 50 GKAA COc1cccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(C)C3(C)C)c1 2239793 IXGJFCOAHUDLHN-UHFFFAOYSA-N 382.554 5.937 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(Cl)c2)sc(C)c1CC 2745189 MACMTAGOAJWVDL-UHFFFAOYSA-N 386.300 5.355 0 50 GKAA Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)N1CCCCCC1 2764693 UEGUJOFJCMTMJN-UHFFFAOYSA-N 378.903 5.880 0 50 GKAA O=C(Nc1nc(-c2ccccc2)cs1)c1cccc2c1-c1ccccc1C2=O 2813130 ZOBCCLHKMLVTBX-UHFFFAOYSA-N 382.444 5.274 0 50 GKAA CCOc1ccc(NC[C@H](O)CN2c3ccccc3Sc3ccccc32)cc1 2979973 IOTQCHCYDGUCGP-SFHVURJKSA-N 392.524 5.161 0 50 GKAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(C2CCCCCC2)CC1 12199660 YWGKYDUBXBEDBA-UHFFFAOYSA-N 393.531 5.247 0 50 GKAA CCOc1ccc(-c2nc(CN3CCC[C@@H]3c3ccccc3OC)c(C)o2)cc1 12712126 REOIKWHIZHINMZ-JOCHJYFZSA-N 392.499 5.394 0 50 GKAA Cc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3cccc(C(F)(F)F)c3)C2)o1 43004941 FBWJNHHXRKMOQI-INIZCTEOSA-N 389.421 5.377 0 50 GKAA Cc1oc(-c2ccc(F)cc2F)nc1CN(C)Cc1ccccc1C(F)(F)F 55060709 LHPUEDOFVXAHBD-UHFFFAOYSA-N 396.359 5.579 0 50 GKAA Brc1cccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)c1 113478858 LWBYEDXZPBXTFL-UHFFFAOYSA-N 397.315 6.812 0 50 GKAA in-vitro O=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1CCCC[C@H]1c1nc2ccccc2s1 247800062 FHUGLBYAVXFXEE-SCTDSRPQSA-N 380.488 5.293 0 50 GKAA CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21 825996 JTPBHSOTKJMPKR-UUOWRZLLSA-N 384.479 5.220 0 50 GKAA CCOc1ccc(/C=C/C(=O)Nc2ncc(Cc3ccc(C)cc3)s2)cc1 848333 IYGNKDFGGAJHLH-JLHYYAGUSA-N 378.497 5.093 0 50 GKAA O=C(CC1CCCCC1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 1067986 DBFYDBDJDHNYFR-UHFFFAOYSA-N 381.520 5.368 0 50 GKAA Cc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cc1 1180118 AFPWYAXZEPQLCP-UHFFFAOYSA-N 399.313 5.038 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)oc2c1 1185541 JKGJYFDVNQDMDD-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA O=c1oc2cc3occ(-c4ccc(-c5ccccc5)cc4)c3cc2c2c1CCC2 2119310 SULWHQQIHAFFNI-UHFFFAOYSA-N 378.427 6.362 0 50 GKAA biogenic CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2cnc3ccccc3c12 2529408 RHSJKFJIUGNDGC-UHFFFAOYSA-N 394.430 5.048 0 50 GKAA CCCCCCC(C)(C)c1ccc([C@H]2C[C@@H](O)CC[C@@H]2CCCO)c(O)c1 2559938 YNZFFALZMRAPHQ-VCOUNFBDSA-N 376.581 5.657 0 50 GKAA in-vitro O=C(NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 2846400 XVNCXQGOFRRUAP-UHFFFAOYSA-N 387.870 5.123 0 50 GKAA COc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4811677 ZWGDBUNMHUYOIW-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA COc1cc2c(cc1NC(=S)Nc1ccc3c(c1)OCO3)oc1ccccc12 4999111 AELGFRDNKKKLOU-UHFFFAOYSA-N 392.436 5.132 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCC[C@@H](c3ccccc3)C2)c(C)o1 15073902 ZQNKPBCNBNRWRT-HXUWFJFHSA-N 376.500 5.428 0 50 GKAA O=C(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1 15076939 HYANDCPOYVYJLU-CQSZACIVSA-N 377.271 5.120 0 50 GKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1ccccc1Cl 16527097 GFLOMVTYYIGIHI-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA Fc1ccc(C(CCCN2CCN3CCCC[C@H]3C2)c2ccc(F)cc2)cc1 22032951 BDBNCAYIESYZJS-QHCPKHFHSA-N 384.514 5.047 0 50 GKAA CC(=O)N1N=C(c2cccc(F)c2)C[C@@H]1c1cc2cccc(C)c2nc1Cl 170615630 KUBVCHNCPIGRHV-LJQANCHMSA-N 381.838 5.033 0 50 GKAA COc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245380149 SGHPXDLMYHPLOH-GGAORHGYSA-N 390.870 5.591 0 50 GKAA CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)c2ccccc12 1775967695 VCDLHQJPYJSLEA-UHFFFAOYSA-N 375.877 5.001 0 50 GKAA C[C@@H]1CCc2c(sc3ncnc(S[C@H](C)C(=O)OCc4ccccc4)c23)C1 645424 BYLHQTYICVHVFS-ZIAGYGMSSA-N 398.553 5.040 0 50 GKAA Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c(C)c1 648861 ZFDLMIPDTSEUMJ-UHFFFAOYSA-N 392.409 5.203 0 50 GKAA CCCCC1CCC(C(=O)OCC(=O)c2ccc(Br)cc2)CC1 2053439 WPTXJVJHFNDGKU-UHFFFAOYSA-N 381.310 5.172 0 50 GKAA COC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCCCCC2 2086089 NUNJEXRSPABVEV-UHFFFAOYSA-N 391.920 5.028 0 50 GKAA Cc1sc2ncnc(N3CCC(Cc4ccccc4)CC3)c2c1-c1ccccc1 2679224 OCLRLROUCUIKOM-UHFFFAOYSA-N 399.563 6.126 0 50 GKAA O=C(Nc1ccc(Br)cc1)[C@H](Sc1ccccc1)c1ccccc1 2951466 FBJBUMJZJMYRSP-LJQANCHMSA-N 398.325 5.921 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 4038816 ZJQSBXUCINXNSP-UHFFFAOYSA-N 385.813 5.808 0 50 GKAA Cc1ccc([C@@H](CC(=O)NCc2ccco2)c2ccc(OC(C)C)cc2)cc1 4933601 JURVIZJDXIEMTH-HSZRJFAPSA-N 377.484 5.214 0 50 GKAA CCCCCC1CCC(c2ccc(NC(=O)N3CCc4ccccc43)cc2)CC1 6655717 QBRBHMYKOWEYEZ-UHFFFAOYSA-N 390.571 7.135 0 50 GKAA c1ccc2c(c1)oc1ccc([C@@H]3O[C@H]4CCCC[C@@H]4c4cc5c(cc43)OCO5)cc12 6668291 HYOKLNPNENTUES-BVRTZSTKSA-N 398.458 6.461 0 50 GKAA Fc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc4cccnc34)C2)c1 19940061 DQFSJYBWZKOZPL-HXUWFJFHSA-N 386.474 5.144 0 50 GKAA O=C(Oc1cccc2cccnc12)c1cn(CC2CCCCC2)c2ccccc12 95705078 RHYGTJXOHOGQGI-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro COc1ccc(C)nc1-c1cccc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1 299764625 BRUSJLFDSQNBGI-QFIPXVFZSA-N 386.495 5.085 0 50 GKAA c1ccc(Oc2cccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)c2)cc1 584904408 ICFIGWARIJACRJ-UIOOFZCWSA-N 390.571 5.708 0 50 GKAA C[C@@H](N[C@H](C1CCC1)C1CC1)c1cnc(C2(c3ccccc3)CCCC2)s1 2325827916 UMGGBJPBCYWPAN-VGOFRKELSA-N 380.601 6.233 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cccnc1Nc1cccc(C(F)(F)F)c1 1080223 LFVVJZASGHBAHO-UHFFFAOYSA-N 375.325 5.235 0 50 GKAA O=S(=O)(Nc1ccc(Br)c(Cl)c1)c1ccc2ccccc2c1 1116409 STCNWRSJQOXOFW-UHFFFAOYSA-N 396.693 5.057 0 50 GKAA COc1ccc(CNCC[C@]2(c3ccc(C)cc3)CCOC(C)(C)C2)cc1OC 2479220 PGBSTHZATDCMBM-VWLOTQADSA-N 397.559 5.019 0 50 GKAA biogenic O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl 2947991 YEHMDYLWDRNRGB-KGLIPLIRSA-N 375.082 5.519 0 50 GKAA COc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 6248793 LXQMFEZSORFATG-UTKZUKDTSA-N 396.899 5.652 0 50 GKAA Cc1cc(Cl)ccc1OCCCc1nnc(S)n1-c1ccc(Cl)cc1 6399967 WRLWJQVUOGFOFH-UHFFFAOYSA-N 394.327 5.183 0 50 GKAA CSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)COc2ccccc2O3)c1 6668497 JHXQZJRMTGEBHF-UHFFFAOYSA-N 397.883 5.999 0 50 GKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 12192376 KRSSOOBCZGVTKZ-IFMALSPDSA-N 395.289 6.236 0 50 GKAA Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2CCC(=O)N2Cc2ccc(F)cc2)cc1 334163361 QCCOVLNHOHCWOK-HSZRJFAPSA-N 398.481 6.146 0 50 GKAA Cc1cc(Br)cc(NC(=O)c2csc(C3CCCCC3)c2)c1 2325839723 CHYMDKYDLXZELZ-UHFFFAOYSA-N 378.335 6.119 0 50 GKAA Brc1ccc(-c2ccc(CN[C@@H]3CCCNc4ccccc43)o2)cc1 2325878199 HVAMOPIDRKFRSS-HXUWFJFHSA-N 397.316 5.746 0 50 GKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1Cc1ccccc1 630019 MQFQHWBPMPPVNJ-UHFFFAOYSA-N 375.038 5.096 0 50 GKAA in-vivo COC(=O)c1c(NC(=O)CSc2ccccc2)sc(C)c1-c1ccccc1 1002356 QCWNDKBXFWROFH-UHFFFAOYSA-N 397.521 5.241 0 50 GKAA O=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Oc1ccc(O)cc1 1392177 YJFCOFKJYMFDHB-UHFFFAOYSA-N 393.748 5.483 0 50 GKAA c1ccc(C2(c3ccccc3)OCOC2(c2ccccc2)c2ccccc2)cc1 3075534 ZSGIDXIIKOCLFN-UHFFFAOYSA-N 378.471 5.878 0 50 GKAA CCCCCc1ccc(-c2ccc([C@H]3CC[C@H](CCCCC)CC3)cc2)cc1 245189249 GVZFNAQZYYUPER-YOCNBXQISA-N 376.628 8.940 0 50 GKAA O=C(NC1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 247720784 AIYKUVWKDYXMEH-ANQYZOQNSA-N 386.539 5.656 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 248237317 CPAUUYSBSATDDQ-DPMMKZFZSA-N 386.620 6.466 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](O1)c1ccccc1O[C@@]2(C)CC[C@@H]1C(C)(C)C1(Cl)Cl 252694795 QDLLDCYHCZOLDA-QFVUTKDRSA-N 383.359 6.304 0 50 GKAA biogenic C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257358257 SMEROWZSTRWXGI-UGVZVSGPSA-N 376.581 5.507 0 50 GKAA Cc1cc(C)cc([C@H]2C[C@H]2C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2050024905 HGNCPCCDVWOYRP-NHCUHLMSSA-N 398.531 6.322 0 50 GKAA O=C(Nc1ccc(F)cc1F)c1cccc(COc2ccc3ccccc3c2)c1 649352 ZOSODTIACGSUJA-UHFFFAOYSA-N 389.401 5.949 0 50 GKAA O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cc2ccccc2o1 841558 RTMWNRQEDISQFY-UHFFFAOYSA-N 388.810 6.147 0 50 GKAA CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1 1138040 GMJUPOLZOFIQST-UHFFFAOYSA-N 385.423 5.055 0 50 GKAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1C 1179690 HMTZBYKCSBMCIE-KIXMHUHTSA-N 393.486 5.090 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3)nc2c1 1207119 JIEUNAYBGRBRLH-UHFFFAOYSA-N 378.815 5.166 0 50 GKAA CCSc1ccc(NC(=O)CC2c3ccccc3Oc3ccccc32)cc1 1438259 PAVVZJILAWXHIA-UHFFFAOYSA-N 375.493 6.065 0 50 GKAA Cc1ccc(OCCOCCOc2cccc3cccnc23)c(C(C)(C)C)c1 2994813 MPIGWHHQVKFDOB-UHFFFAOYSA-N 379.500 5.315 0 50 GKAA CC(C)(C)c1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1 3877595 HHLFIUOTNFTGDE-UHFFFAOYSA-N 389.539 6.168 0 50 GKAA biogenic CCOc1ccccc1-c1nc(CN(C)[C@@H](C)c2cccc(OC)c2)c(C)o1 12072425 QESCBEPMSLQQRQ-INIZCTEOSA-N 380.488 5.250 0 50 GKAA CCCc1cncnc1NCc1cccnc1Oc1cccc(C(F)(F)F)c1 67788536 OEWAIWYCGIWJBY-UHFFFAOYSA-N 388.393 5.247 0 50 GKAA CO[C@H](C)c1cccc(NCc2nnc(-c3ccc(Cl)cc3Cl)o2)c1 133715316 NIGASIHXNOZPLX-LLVKDONJSA-N 378.259 5.363 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1nc2c(s1)CCCC2 2325852539 KEYFZRSZPFKCAB-UHFFFAOYSA-N 377.465 5.207 0 50 GKAA CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)Nc2nnc(-c3cccs3)s2)cc1 680088 ZDLNJJRVRWXJSD-LSDHHAIUSA-N 383.542 5.306 0 50 GKAA COC(=O)c1ccc(C)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 1073937 YABVTFRZVAHJGL-UHFFFAOYSA-N 396.446 5.249 0 50 GKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccccc1OC(F)F 1113555 AVDBFRDNTQBXRH-UHFFFAOYSA-N 375.415 5.353 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1Cl 1206563 NORAVCAOKKZVKQ-UHFFFAOYSA-N 379.287 5.245 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc2c3c(cccc13)CC2 1219055 HKRYTGAIXNIMQE-UHFFFAOYSA-N 389.458 5.734 0 50 GKAA Oc1ccccc1-c1nc(Nc2ccc(Cl)c(Cl)c2)c2ccccc2n1 2308512 QEUXLQHTEPYRQP-UHFFFAOYSA-N 382.250 6.053 0 50 GKAA O=C(Nc1nnc(CC(c2ccccc2)c2ccccc2)s1)c1cccs1 5013308 JROUIKFHCDDNTG-UHFFFAOYSA-N 391.521 5.227 0 50 GKAA CC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 5903001 XRHKPKNWGVPGCT-NSHDSACASA-N 396.478 5.752 0 50 GKAA Sc1nnc([C@H](Sc2ccccc2)c2ccccc2)n1Cc1ccco1 17077623 UPUHYWNIWZSWQH-GOSISDBHSA-N 379.510 5.090 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@@H]3CC[C@]12C 253614900 HDHGWPLBZGZAAW-BWDWWUJNSA-N 399.663 7.472 0 50 GKAA CC(C)CCC[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 257355014 IZVFFXVYBHFIHY-JFJATBLDSA-N 386.664 7.389 0 50 GKAA CC(=O)Nc1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@@H]2c1ccccc1 713581 XDWKNTZVNDNTEZ-DHIUTWEWSA-N 382.507 5.523 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cc2ccccc2o1 841556 HSJNOJMYYFTOLV-UHFFFAOYSA-N 388.810 6.147 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 1184957 ZKLBAHIXDYOBBN-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA Cc1cc(-c2noc(COc3cccc(Cl)c3Cl)n2)c2ccccc2n1 1426799 ZVSVGYSYNPJONR-UHFFFAOYSA-N 386.238 5.479 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3cccc(C)c3C)c3ccccc3n2)cc1 2079415 ADLZPHPRBHKGAS-UHFFFAOYSA-N 383.447 5.746 0 50 GKAA COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C)c1-c1ccc(F)cc1 2101372 WLDLXTCCSJXRJZ-UHFFFAOYSA-N 383.444 5.210 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc2ccccc2c1 2928042 WAAWEZXNBUWVTL-UHFFFAOYSA-N 398.849 6.554 0 50 GKAA CSc1ccc2cc(CNCc3ccc(F)cc3)c(-c3cccs3)nc2c1 12148756 VWYPKKWUEFMLJH-UHFFFAOYSA-N 394.540 6.114 0 50 GKAA Cc1ccc2nc(-c3ccc(C)s3)cc(C(=O)NCc3cccs3)c2c1 17077466 IHROPZLFROTZBP-UHFFFAOYSA-N 378.522 5.572 0 50 GKAA CC(C)(c1ccc(O)c(C2CCCCC2)c1)c1ccc(O)c(C2CCCCC2)c1 44076150 WKVWOPDUENJKAR-UHFFFAOYSA-N 392.583 7.519 0 50 GKAA in-vitro Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@H]3CCC1 55031717 IWUMSIWXCHHAQK-FQEVSTJZSA-N 381.317 5.297 0 50 GKAA biogenic O=C1[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1C1CCCCC1 150338665 LIEUJQSFQRGXRZ-NEWJYFPISA-N 385.507 5.058 0 50 GKAA aggregator CC1(C)C2CCC1(CC(=O)N(Cc1ccc(Br)cc1)C1CC1)CC2 1875343853 WSUBRDWCAOEFNU-UHFFFAOYSA-N 390.365 5.547 0 50 GKAA O=C1c2ccccc2N[C@@H](c2ccccc2)N1c1ccc(Br)cc1 713771 IALNAKUEHIUMMK-LJQANCHMSA-N 379.257 5.220 0 50 GKAA O=C(C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc2ccccc12 877617 YVURXVPYSKPAOK-DEOSSOPVSA-N 394.474 5.340 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)c3ccccc3n2)cc1 997022 XJCPPIWEPAGSPY-UHFFFAOYSA-N 382.463 5.780 0 50 GKAA CCOc1ccc([C@@H](C)NC(=O)Nc2ccc(Br)cc2Cl)cc1 1118845 MDBFJOAKAJBXHK-LLVKDONJSA-N 397.700 5.384 0 50 GKAA COc1ccc(NC(=O)c2ccc(COc3ccccc3Cl)o2)cc1Cl 2760221 NJWQINOEIQSOSE-UHFFFAOYSA-N 392.238 5.426 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)c3c(Cl)cccc3Cl)ccc21 2835070 GFOHVMYFTRHSHO-UHFFFAOYSA-N 383.278 6.374 0 50 GKAA O=C1C[C@H](c2ccc(F)c(F)c2)c2cc(Br)c3ccccc3c2N1 2940808 PVJNUAISJZNXCC-CYBMUJFWSA-N 388.211 5.355 0 50 GKAA Cc1ccc(NC(=O)CCc2ccc(-c3ccccc3C(F)(F)F)o2)c(C)c1 4542888 GJIXUJROIUCENG-UHFFFAOYSA-N 387.401 6.154 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3ccc(C)cc3[nH]2)c1 5490822 CYGQHISFJVSNIV-UHFFFAOYSA-N 391.858 5.453 0 50 GKAA COc1cccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1 5612105 TWLXYYSTPFJSLI-HXUWFJFHSA-N 393.464 5.020 0 50 GKAA biogenic Cc1ccc(CSCc2nnc(S)n2-c2cccc(Cl)c2Cl)cc1 6400786 MXHQZBNNOGSLND-UHFFFAOYSA-N 396.368 5.605 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)N3CCN(c4ccccc4C)CC3)sc2c1 6401304 GIXZEEAAQXUWTE-UHFFFAOYSA-N 384.932 5.134 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 6680799 OCQDWNCHIIVUKH-JTHBVZDNSA-N 396.918 5.799 0 50 GKAA Cc1nnc(S[C@@H](C(=O)c2c(C)[nH]c3ccccc23)c2ccccc2)s1 9483729 RGBOLPRIYVVLJQ-LJQANCHMSA-N 379.510 5.353 0 50 GKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)cc1 12192407 ZWGDBUNMHUYOIW-GGAORHGYSA-N 390.870 5.591 0 50 GKAA CC[C@H](C)c1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)ccc2OC)cc1 14256406 SJGVXTIDSXNQFE-HNNXBMFYSA-N 375.534 5.307 0 50 GKAA Cc1cc(O[C@H](C)C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1Cl 17076890 WPMAEQSUSQHVPH-GECLUEIRSA-N 375.940 5.137 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(C1CCC(C)CC1)CC2 22023274 MHNDOIQKQODLFA-GLVQYQCOSA-N 399.962 5.883 0 50 GKAA Cc1cnc(C2CCN(C(=O)c3ccc(Oc4ccccc4)cc3)CC2)s1 225463913 HSADQAYLLLRUGL-UHFFFAOYSA-N 378.497 5.264 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC[C@@H]2O 253505242 FBKABQAUROQJTI-WODJWXEPSA-N 376.581 5.302 0 50 GKAA biogenic C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(=O)c3ccccc3)CC[C@H]12 254824600 MNWQQAUCHKJBHS-KBAYWNPVSA-N 380.572 6.645 0 50 GKAA Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)c2ccc(Cl)cc2Cl)c1C 485836187 VJBZIZFEIYSRNN-UHFFFAOYSA-N 394.689 5.702 0 50 GKAA Cc1ccc(C[C@@H](c2nc3ccccc3[nH]2)[C@@H](C)c2nc3ccccc3[nH]2)cc1 662787 WQKUPEGKMDLING-IEBWSBKVSA-N 380.495 5.878 0 50 GKAA O=C(C[C@H](c1ccccc1)c1c(O)ccc2ccccc12)NCc1ccccc1 820734 KSQRZVWAUBZEGE-HSZRJFAPSA-N 381.475 5.384 0 50 GKAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)C1(C)C 1427354 XTFNNCQVXAXZOU-UZLBHIALSA-N 396.918 5.769 0 50 GKAA O=P(Nc1ccc(Cl)c(Cl)c1)(Oc1ccccc1)Oc1ccccc1 1846217 VHHOYVBYIAZBFK-UHFFFAOYSA-N 394.194 6.671 0 50 GKAA Cc1nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(N)c2c(C)c1Cl 2191860 YQVCRSLGXVCOER-UHFFFAOYSA-N 385.703 5.687 0 50 GKAA CCSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2208316 DQHGDLSXOZJFHV-UHFFFAOYSA-N 394.584 5.895 0 50 GKAA biogenic O=C(Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)C1CCCCC1 5077564 UTCMEPWBUXNFOK-UHFFFAOYSA-N 380.532 5.360 0 50 GKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1ccccc1Cl 13330924 ULFIUWBNHCORLG-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(-c2ccc(Cl)cc2Cl)s1 17208126 GXAXSJSQPBGPSX-UHFFFAOYSA-N 399.690 5.809 0 50 GKAA CC(C)CC(=O)Nc1ccc(NC(=O)c2csc(-c3cccs3)n2)cc1 25765037 XKOBXDBGFTXRCT-UHFFFAOYSA-N 385.514 5.109 0 50 GKAA CCO[C@H](C)c1noc(CN(C2CC2)[C@H]2CCCC[C@@H]2C2CCCCC2)n1 242302115 YPPNRAANYOZJAS-AHRSYUTCSA-N 375.557 5.271 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 257356052 FKEDTKXWEOKYFM-SPVSNWJBSA-N 390.608 5.596 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 1775976163 KULRRXPNHLEEKF-MOPGFXCFSA-N 388.854 5.890 0 50 GKAA CC(=O)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@]12C 1848443664 NYJPQNDSCIEILZ-JAWVIXJYSA-N 386.620 6.322 0 50 GKAA Cn1c2ccccc2c2cc([C@@](O)(CC(=O)c3ccccc3)C(F)(F)F)ccc21 753270 CSDSBLBTTNEXLM-QFIPXVFZSA-N 397.396 5.354 0 50 GKAA Fc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13616432 BEZAKURSXPVWON-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA CCCN(CCC)C(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC 17077075 LXWWLXSMAYFIMF-UHFFFAOYSA-N 376.547 5.021 0 50 GKAA Fc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1F 20598350 CZPDLHATWPOPCA-AWEZNQCLSA-N 389.396 5.013 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)cc1 20615658 YMGKNWSFWDDRAE-UHFFFAOYSA-N 387.336 5.254 0 50 GKAA CCCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 245189322 TVGGUMHWNHJXGP-MEMLXQNLSA-N 394.555 7.159 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC(=O)[C@]4(C)[C@H]3CC[C@@]12C 257350659 YZAKUXKVXMKKGC-PINNKOSWSA-N 386.664 7.677 0 50 GKAA Cc1noc(-c2cccc(NC(=O)N[C@H](C)C3(c4ccccc4)CCCC3)c2)n1 1875336167 UJGZYKVEMGHFOX-MRXNPFEDSA-N 390.487 5.067 0 50 GKAA CC(C)c1c(C(=O)N2CCCc3ccccc3C2)cnn1-c1cccc(Cl)c1 1875342850 KFXYCPICGWGUAG-UHFFFAOYSA-N 393.918 5.238 0 50 GKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(Nc2ccccc2)cc1 657173 LFUUUISICZOMAU-MRXNPFEDSA-N 380.875 5.798 0 50 GKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCCCC3)cc1 1104474 RBTTXDWCJMVFSZ-UHFFFAOYSA-N 394.496 5.423 0 50 GKAA O=C(c1ccco1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@H]1c1ccccc1 1187285 TYNBZYIPYMNZDL-IHJZQMNRSA-N 382.463 5.716 0 50 GKAA CCc1ccc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1773430 MLURHBYILNOLKO-UHFFFAOYSA-N 389.495 5.626 0 50 GKAA O=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)C(F)(F)F 2488063 ICFKOYQMHIBMLM-UHFFFAOYSA-N 382.179 5.197 0 50 GKAA C(=C/c1ccccc1)\CSc1nnc(Cc2ccccc2)n1Cc1ccccc1 2839757 PQWSOQAQEXBVTF-LICLKQGHSA-N 397.547 5.723 0 50 GKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1cccs1 2980084 WTNXINCEYWHPTQ-UHFFFAOYSA-N 399.269 5.571 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 4854198 QLTHEAUBVAFHOR-WIYYLYMNSA-N 380.900 5.952 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1cccc(Cl)c1Cl 6401716 PXRFELZTWTWTRX-UHFFFAOYSA-N 396.368 5.605 0 50 GKAA CC(C)c1nc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)cs1 11663548 NPLRNCPWWOMSPN-UHFFFAOYSA-N 388.540 5.613 0 50 GKAA Clc1cccc(Cl)c1-c1nc2c(Br)nc3ccccc3c2[nH]1 95829776 YAFOWRZTJQWWQK-UHFFFAOYSA-N 393.071 5.847 0 50 GKAA COc1ccc2c(C)c(C(=O)N3CCCC[C@@H]3CCc3cccs3)oc2c1 952975709 ZQFDSDWFZNEXPA-MRXNPFEDSA-N 383.513 5.439 0 50 GKAA COC[C@@H](C)c1nc(-c2cccc(NC(C)(C)C)n2)nn1C1CCC(C)(C)CC1 1875349330 UDMXWWJOEVMZIH-MRXNPFEDSA-N 399.583 5.442 0 50 GKAA Clc1ccc(-c2nc3c4c5c(sc4ncn3n2)CCCC5)c(Cl)c1 753674 ADTIZMWIYMIOBG-UHFFFAOYSA-N 375.284 5.192 0 50 GKAA CCOc1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)cc1 995307 BEXQPOPLZQQTBK-UHFFFAOYSA-N 388.492 5.923 0 50 GKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccccc3OC)c2C)cc1 1117350 NMTVHHKDJZDFDW-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA CC(C)c1ccc(N2C[C@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 1158789 RRVKJPQBZJNKSB-CQSZACIVSA-N 391.298 5.108 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ncccc3o2)ccc1C 1164752 PJUVHNYKICGETI-UHFFFAOYSA-N 393.830 5.113 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc(Cl)c1Cl 1202243 TWBUXPQUWCELNZ-UHFFFAOYSA-N 398.249 5.757 0 50 GKAA O=C(Nc1ccccn1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 1217361 FMHPCJJCHOTVAW-UHFFFAOYSA-N 394.261 5.856 0 50 GKAA CCCOC(=O)c1cccc(Nc2ncnc3sc4c(c23)CC[C@H](C)C4)c1 1776845 IZLKCSLTCVRHCL-ZDUSSCGKSA-N 381.501 5.127 0 50 GKAA CCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C)cc12 2308180 MSHDAZNZOVKZAN-UHFFFAOYSA-N 377.484 5.956 0 50 GKAA Cc1ccnc(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)c1 2738671 NXDRGLFAZPBWFK-UHFFFAOYSA-N 379.872 5.572 0 50 GKAA CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1nc2ccccc2s1 2775976 AEXHCTPUTHDHNV-CYBMUJFWSA-N 385.539 5.415 0 50 GKAA O=C(Nc1ccc(Br)cc1)NC(c1ccccc1)c1ccccc1 2873396 IXYWUNGAYXMXFT-UHFFFAOYSA-N 381.273 5.360 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@H]4CCC[C@@H]4C)c3C)C2)cc1 4911942 BUMIRAJIDGSMQV-XQAUZQBESA-N 379.500 5.144 0 50 GKAA COc1cccc(C(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)c1 5073020 CSTODFBAWFLUHZ-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA COc1cccc(C2=NN(c3ccc(F)cc3)[C@@H](c3ccc(Cl)cc3)C2)c1 5721002 ZXXYZWGBJCHAQB-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1ccc(Cl)c(Cl)c1 6401687 FVTWZUYSMUEKQU-UHFFFAOYSA-N 396.368 5.605 0 50 GKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCCC[C@H]1c1nccs1 14954456 MENRCJCWSHDCGU-KRWDZBQOSA-N 375.444 5.112 0 50 GKAA COc1cccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 20907480 TWIHFUGPPGEEDD-SFHVURJKSA-N 381.907 5.118 0 50 GKAA CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(CC(=O)O)cc1 34805518 FDVSPBLZPJMXFV-UHFFFAOYSA-N 387.892 5.100 0 50 GKAA in-vitro COc1ccccc1[C@]1(O)[C@H](C)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C 824810205 TXRUHFDOQBKINN-NLVYQNSPSA-N 387.523 5.241 0 50 GKAA CN(Cc1cccc2ncccc12)C(=O)c1ccc(CSc2ccccn2)cc1 827883932 XAXLUNDVPMXOLA-UHFFFAOYSA-N 399.519 5.194 0 50 GKAA O=C(NCc1ccc(Oc2ccc(F)cc2)cc1)c1cc(-c2ccccc2)on1 1775976717 UDQWYBFYRDRIGU-UHFFFAOYSA-N 388.398 5.203 0 50 GKAA Cc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc12 641713 RWJQVUXWVKRFHC-UHFFFAOYSA-N 384.431 5.339 0 50 GKAA CCCC(=O)Nc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)c1 677887 DKNOLMBRUGLWOO-UHFFFAOYSA-N 396.874 5.899 0 50 GKAA CCc1cccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1 1003040 QXFAJBDGEJGUIT-UHFFFAOYSA-N 392.409 5.149 0 50 GKAA Cc1cccc(C)c1N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1 1122226 DTBNUYMGJKZYRU-UHFFFAOYSA-N 385.511 5.384 0 50 GKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccccc1C 1166499 IYIINJQGPCPUAP-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA CCCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(C)=O)c2ccccc21 2275452 HFRAKQWXVBVJHP-YADARESESA-N 392.543 5.876 0 50 GKAA Cn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1Cl 2836906 HQQAVUKOHRTGPL-UHFFFAOYSA-N 379.916 5.505 0 50 GKAA Cc1nc(-c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)c(C)c2)no1 4742137 ZOQFUXUUIBYOEF-UHFFFAOYSA-N 383.451 5.124 0 50 GKAA COc1ccc([C@@H](CC(=O)NCc2ccccc2Cl)c2ccccc2)cc1 4844747 LOZAQRCNXFBITE-NRFANRHFSA-N 379.887 5.187 0 50 GKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 4910562 ZOFRAOYJHRDACB-MRXNPFEDSA-N 399.918 5.626 0 50 GKAA CC(C)=CCC[C@@H](C)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1 12763012 PQQSODSHSPUXBC-LJQANCHMSA-N 386.584 5.031 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3sccc3C)C2)n1 14992165 VFSOFEUHNODUGY-GOSISDBHSA-N 381.520 5.341 0 50 GKAA COc1ccc2c(c1)[C@H]([C@@H](C(C)=O)C(=O)c1ccc(F)cc1)c1ccccc1O2 36247226 OYEXVKZVJRZALD-DHIUTWEWSA-N 390.410 5.160 0 50 GKAA CSc1nc(-c2ccco2)nc(C)c1C(=O)N1CCCc2cc(Cl)ccc21 170604108 YGSSVGJTIZTGCV-UHFFFAOYSA-N 399.903 5.013 0 50 GKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2[nH]c(=S)n1-c1ccccc1 221554524 NGLYUUOUHGIRMQ-UHFFFAOYSA-N 395.487 6.095 0 50 GKAA COc1ccccc1[C@@H]1CC(c2ccsc2)=NN1C(=O)c1cccc(Cl)c1 252509275 YJDHAGXXDMDFEW-IBGZPJMESA-N 396.899 5.402 0 50 GKAA Cc1ccc2cc(CNCC[C@H](c3ccc(F)cc3)c3ccco3)c(O)nc2c1 952981901 PPFAQTMQKINLNJ-OAQYLSRUSA-N 390.458 5.293 0 50 GKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@@H](C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1 1857777606 SDAWLPKKYZMFEM-KGASUQACSA-N 382.466 6.422 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1Cl 649830 RONULFWKZQYRGP-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nnc(C2CCCCC2)s1 1129323 YNAMVQYRTGLYPE-UHFFFAOYSA-N 379.913 5.035 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(OCc2ccccc2)cc1 1191254 BDGQZVCHKHFUGN-UHFFFAOYSA-N 383.447 5.436 0 50 GKAA COc1ccc(Cl)cc1-n1c(-c2cccc(C)c2)nc2ccccc2c1=O 2826570 SCSYYOPGSZMVII-UHFFFAOYSA-N 376.843 5.023 0 50 GKAA Brc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1 4352742 CSRUMYQPYPNDPR-UHFFFAOYSA-N 389.296 5.486 0 50 GKAA in-vitro CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc(Cl)c1 4800569 ZRAKJJZDFPPMEX-UHFFFAOYSA-N 398.746 6.218 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1 5048727 FNDFADDJSVPHAK-UHFFFAOYSA-N 395.462 5.421 0 50 GKAA Fc1ccc(OCC[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 5386100 FHKXBOJPHOEMQO-CQSZACIVSA-N 379.262 5.582 0 50 GKAA CCCCCC[C@]1(C)Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25558321 FZKULYFBGDSOKG-GGAORHGYSA-N 382.935 6.570 0 50 GKAA OC1=NC(=S)S/C1=C\c1ccc(OCc2ccc(F)cc2)c(Cl)c1 32670987 ZVERSDWSMSUDNZ-NVNXTCNLSA-N 379.865 5.387 0 50 GKAA C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(F)cc3)C[C@H]12 33837827 ZEZJMEPOMUWRBS-MWJHTSKTSA-N 394.530 5.712 0 50 GKAA CCCCC[C@@H](O)/C=C/[C@H]1C[C@H]2C[C@@H]([C@H]1C/C=C\CCCC(=O)O)C2(C)C 64859000 OHJIHGVLRDHSDV-GRWTZOASSA-N 376.581 5.983 0 50 GKAA in-vitro CCCC[Sn](CCCC)(CCCC)c1cncc(C)c1 169822296 LCXALGLSLCXDRT-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA CC1(C)C2=C(C([Si](C)(C)C)C3=C2C(C)(C)[C@H]2C[C@H]3C2(C)C)[C@H]2C[C@H]1C2(C)C 169834042 JDFTZGPNEHFPMG-NCOADZHNSA-N 382.708 7.706 0 50 GKAA FC(F)(F)c1cnc(-c2c[nH]nc2-c2ccc(Cl)cc2Cl)c(Cl)c1 218898685 DDIHTNCFCSQTLE-UHFFFAOYSA-N 392.595 6.118 0 50 GKAA Oc1cc2ccccc2cc1-c1nnc(-c2ccccc2)c(-c2ccccc2)n1 828909068 CGCDOHRVKATQSH-UHFFFAOYSA-N 375.431 5.731 0 50 GKAA O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305858 KPDZDPYVXSEJQT-DOTOQJQBSA-N 382.813 5.817 0 50 GKAA CCOC(=O)c1cnc2ccc(OCC)cc2c1Nc1ccc(C)c(Cl)c1 949016 TYOHDQDFAYGZKO-UHFFFAOYSA-N 384.863 5.516 0 50 GKAA COc1ccc(N2C(=O)S/C(=C\c3c(Cl)cccc3Cl)C2=O)cc1 1207833 ZHLZLCGSYOKFPE-DHDCSXOGSA-N 380.252 5.243 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(Br)o1 1219998 FYHVORKFJRBMOR-UHFFFAOYSA-N 383.201 5.103 0 50 GKAA O=C(/C=C/c1ccccc1)Nc1ncc(Cc2ccc(Br)cc2)s1 1220163 RSBNXZJRUFGXFS-DHZHZOJOSA-N 399.313 5.148 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Cc2ccccc2)CC1 2314546 OQZMZGWBWWGLHT-UHFFFAOYSA-N 394.902 5.398 0 50 GKAA Cc1cccc(NC(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)c1 2761235 CKCSSWDVCANRGD-UHFFFAOYSA-N 375.259 5.191 0 50 GKAA Clc1cccc(OCCOCCOc2cccc3cccnc23)c1Cl 2983526 NXSQUUXWHWYOJC-UHFFFAOYSA-N 378.255 5.016 0 50 GKAA CCOc1ccc(OCCCCOc2ccc(C)cc2Br)cc1 2986942 VAUMVWABGLVOJD-UHFFFAOYSA-N 379.294 5.394 0 50 GKAA CSc1c2sc(=S)sc2c(SC)c2sc(=S)sc12 3199677 SHXGCSIKRMQEAW-UHFFFAOYSA-N 382.694 7.142 0 50 GKAA c1ccc(C(Sc2nc3ccccc3[nH]2)(c2ccccc2)c2ccccc2)cc1 5236137 WEUYBKXHYJXMND-UHFFFAOYSA-N 392.527 6.647 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1OC 5918270 HSSWVMXIGFZDAO-HTAPYJJXSA-N 392.480 5.008 0 50 GKAA COc1ccc(-c2cs/c(=N\c3cccc(C)c3)n2-c2cccc(C)c2)cc1 12523998 ZFYDFWXNKIOTSX-IZHYLOQSSA-N 386.520 6.064 0 50 GKAA O=C(/C=C/c1ccco1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 22108394 HOEYSCZJDGECTH-CSKARUKUSA-N 378.815 5.317 0 50 GKAA COc1ccc(-c2c(-c3cc4ccccc4[nH]3)c(=O)n(C)c3ccccc23)cc1 44138489 SSZRKXGCFLYVEF-UHFFFAOYSA-N 380.447 5.362 0 50 GKAA in-vitro O=C(O)[C@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 167124557 YPWNGLHJGLVSTI-NRFANRHFSA-N 399.446 5.014 0 50 GKAA COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3cccs3)C[C@@H]21 169685731 GTTBFSWSOADETP-UWJYYQICSA-N 396.899 5.652 0 50 GKAA CC1(C)[C@H]2C[C@H]1[C@@H]1C(N)=C(c3ccccc3)[P@@](=O)(Cc3ccccc3)[C@H]1C2 253487329 IRGYKPHHAIGJOT-YVLQANFQSA-N 377.468 5.942 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257348385 FFLCKIGPXUHXHP-GOOQZAMLSA-N 398.675 7.843 0 50 GKAA O=C1c2ccccc2N[C@H](c2cccc(C(F)(F)F)n2)N1c1ccc(F)cc1 2325866969 GRCIBWCKCUMBJY-SFHVURJKSA-N 387.336 5.011 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3)c3ccccc3n2)cc1 726694 WBSIIVYKKLNVFL-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA Cc1ccc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)cc1C 941287 KLQLFZGYVXEYNJ-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA Cc1ccc(NC(=O)C2CCC(C(=O)Nc3ccc(C)cc3C)CC2)c(C)c1 2882838 MNSDDHDNQIHIES-UHFFFAOYSA-N 378.516 5.304 0 50 GKAA COC(=O)c1ccccc1N(C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 3085986 IVGCGDCCSSMDMM-UHFFFAOYSA-N 387.479 5.749 0 50 GKAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)Cc1ccccc1 4176974 KLOBRRLODJPCDR-YYGZZXRFSA-N 385.551 5.708 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCCC[C@@H]2c2nccs2)c(C)o1 12464296 JXKKUYFNCVVVJP-GOSISDBHSA-N 383.517 5.232 0 50 GKAA Cc1c([C@H](C)NCc2ccc(C(F)(F)F)cc2)cnn1-c1cccc(F)c1 12570437 ZZKPBWLSPKGOAU-ZDUSSCGKSA-N 377.385 5.189 0 50 GKAA O=C(Nc1nc(C2CCCCC2)cs1)c1sc2ccccc2c1Cl 17077121 YFBQZVRCPAKIGI-UHFFFAOYSA-N 376.934 6.311 0 50 GKAA C[Si](C)(C)C[Si](C[Si](C)(C)C)(C[Si](C)(C)C)C[Si](C)(C)C 169816705 WRAOXASUQBQISK-UHFFFAOYSA-N 376.958 6.945 0 50 GKAA O=C(Nc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 244695576 JOYZLNMKYZNWTJ-WEOMCHKNSA-N 395.506 5.630 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@]12C 257348464 FVBJWENATSMJIB-CSLJPKNESA-N 388.680 7.469 0 50 GKAA Cc1nnc(S[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)n1C(C)C 488303988 ZLMRMWFSIKYEFQ-OAHLLOKOSA-N 380.517 5.273 0 50 GKAA Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1ccccc1Cl 718487 UNPAINHPTLINMD-UHFFFAOYSA-N 396.796 5.001 0 50 GKAA COc1cc(NC(=O)c2ccccc2CCc2ccccc2)c(OC)cc1Cl 1063980 IHGWZCDDFKNBBD-UHFFFAOYSA-N 395.886 5.395 0 50 GKAA COc1cccc(Nc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)c1 1080224 CCTKZFLJKJFUQT-UHFFFAOYSA-N 387.361 5.105 0 50 GKAA O=C(CSc1ncnc2sc3c(c12)CCCC3)c1ccc(Cl)s1 1105512 DYKNQOZLZINDDA-UHFFFAOYSA-N 380.947 5.260 0 50 GKAA O=C(CSc1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1 1115629 HCYDSWPUPHVAGX-UHFFFAOYSA-N 376.506 5.694 0 50 GKAA O[C@@H](c1ccccc1Cl)c1nc2ccccc2n1Cc1ccc(Cl)cc1 1195071 GARUVYLAEMLZFS-FQEVSTJZSA-N 383.278 5.473 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)c1 1208920 APUUOTWGOTWZSR-UHFFFAOYSA-N 386.451 5.708 0 50 GKAA CO[C@](F)(C(=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(F)(F)F 2192119 NCMJCEODLBBSIV-QGZVFWFLSA-N 396.446 5.480 0 50 GKAA CCn1c(SC/C=C/c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2522385 ZHLLGHOQRJWLBZ-DHZHZOJOSA-N 382.554 5.162 0 50 GKAA C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2cccc3cccc1c23 2886419 KBWVGOKMRKZZSW-LLVKDONJSA-N 385.250 5.134 0 50 GKAA Cc1cc(NC(=O)[C@@H](C)Sc2ccc(Cl)cc2)ccc1Br 5107054 NPBGFBAUFSBONK-LLVKDONJSA-N 384.726 5.530 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 5715545 YMBRKTZNBLUYBA-RBBKRZOGSA-N 396.824 5.861 0 50 GKAA CSc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11665278 KLFWKYLFRJIJBJ-HSZRJFAPSA-N 399.519 5.073 0 50 GKAA CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nccn2CC)cc1 12305695 INZGPAASKOCGEL-RUZDIDTESA-N 384.527 5.094 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc21 20604017 WMAFSFNVAMNKKQ-LLVKDONJSA-N 393.434 5.419 0 50 GKAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2 55118971 KDPWNHLCGDYVTR-UHFFFAOYSA-N 398.506 5.547 0 50 GKAA Cc1c(Cl)cccc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 641266 HXHWORQGYGYXOH-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA COc1cc(NC(=O)COc2ccc(-c3ccccc3)cc2)c(OC)cc1Cl 942809 LKABUHITQPMOPA-UHFFFAOYSA-N 397.858 5.042 0 50 GKAA CSc1ccccc1NC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 1002550 IIZIMOIXWFVVQX-UHFFFAOYSA-N 384.504 6.184 0 50 GKAA O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccc(Br)cc2)cc1 1114684 KSPDNDQGKMYMGB-VAWYXSNFSA-N 384.229 5.486 0 50 GKAA O=C(Nc1ccccc1)[C@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1146410 BGMMCONZJRJQKK-HXUWFJFHSA-N 382.290 5.938 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccccc4C)ccc3o2)cc1Cl 1158047 KHBQMRJHXNOWPW-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA Cc1nnc(SCCC(=O)Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)s1 2829242 NQFWASAVDMMXEU-UHFFFAOYSA-N 391.606 5.562 0 50 GKAA CC(C)(C)c1cc(CN2CC=C(c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O 3681007 YAGUEYUFTYXHLF-UHFFFAOYSA-N 395.562 6.416 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2Cl)C1 5916794 VXXBOOJHYJJELW-GFCCVEGCSA-N 376.953 5.777 0 50 GKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(CC1CC1)C[C@H]1CCCO1 14953561 XGOKGAMYHJFVJL-GOSISDBHSA-N 394.437 5.060 0 50 GKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN32)cc1 19912185 POSXOANVMSYICF-IFMALSPDSA-N 395.289 6.236 0 50 GKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)c(OC)c1 22077996 OBVLDPQSCXUBJU-HSZRJFAPSA-N 390.527 5.250 0 50 GKAA c1ccc(-n2c(P(C3CCCCC3)C3CCCCC3)cc3ccccc32)cc1 40450110 TZWPHBJJVRIXMS-UHFFFAOYSA-N 389.523 7.403 0 50 GKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN1Cc1ccccc1 95510099 QROLEBPZAKPKPG-VWLOTQADSA-N 395.506 5.438 0 50 GKAA COC(=O)/C(=C/c1nc(-c2cc(Cl)ccc2Cl)cs1)c1ccncc1 125299556 URCCHIFULCSSKF-UKTHLTGXSA-N 391.279 5.226 0 50 GKAA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1ccc(-c2ccc(C)c(C)n2)cc1 534654447 LKGWCYQKGGSCKD-DEOSSOPVSA-N 387.527 5.764 0 50 GKAA O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@@H]1C[C@H]1c1cccc(F)c1 1775977180 RYIWTRHGTREURK-LEWJYISDSA-N 399.425 5.285 0 50 GKAA CC(C)n1c(O)nc2ccc(C(=O)N(C)[C@H](C)c3cccc4ccccc34)cc21 1875330156 QGMAIRIGRSQWGX-MRXNPFEDSA-N 387.483 5.309 0 50 GKAA CCn1c([C@H](O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21 707700 RQQRFZXFDYFUBN-HXUWFJFHSA-N 380.532 5.439 0 50 GKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(N(C)C)cc2)c2ccccc2)cc1C 2079702 XXIHEWZDESJPEZ-XMMPIXPASA-N 387.479 5.150 0 50 GKAA O=C(Nc1ccccc1F)c1ccccc1-c1nc(-c2ccc(Cl)cc2)no1 2876334 XJWRKKLAIDFIPK-UHFFFAOYSA-N 393.805 5.448 0 50 GKAA COc1cc(-c2nc3ccccc3s2)cc(Cl)c1OC(=O)c1ccccc1 4806724 YWGIJRPZHLJGRH-UHFFFAOYSA-N 395.867 5.845 0 50 GKAA O=C(CCC1CCN(Cc2cc3ccccc3o2)CC1)Nc1ccccc1Cl 12303356 OQPDCZPARKBACC-UHFFFAOYSA-N 396.918 5.717 0 50 GKAA COCC[C@@H]1CCCCN1Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C 12711733 TUJQLMIDJXOYAJ-KRWDZBQOSA-N 382.426 5.060 0 50 GKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(C(C)C)cc3)c2C)c1 13331469 OLNOWKVHMKMSBA-UHFFFAOYSA-N 376.504 5.624 0 50 GKAA Brc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1 115379649 BOSJLNBBNRZUCL-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro Cc1cc2cc(N[C@H](C)c3nnc(-c4ccc(Cl)cc4Cl)o3)ccc2[nH]1 124129524 QREODGLHDXGKQE-LLVKDONJSA-N 387.270 6.006 0 50 GKAA CC(C)c1ncc(Cl)c(C(=O)NC[C@H](C)c2c(Cl)cccc2Cl)n1 170616400 MFJDLGLSNQHXLA-JTQLQIEISA-N 386.710 5.094 0 50 GKAA CC(=O)O[C@@H]1CCCC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3C[C@@H](C)[C@]4(C)C(C)=O)[C@]21C 253502298 BMCREEPJVHSYOD-HCGPGPJMSA-N 386.576 5.722 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC(=O)C[C@]4(C)[C@@H]3CC[C@@]12C 257349801 RHEVDIMHCWCAIX-HEARYZMXSA-N 386.664 7.677 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3cccs3)C2=C1O 409414179 QMFRKQAKZFATII-FQEVSTJZSA-N 391.496 5.133 0 50 GKAA O=C(N[C@@H]1CCC[C@H]1CCc1ccccc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866756 YWVIEUUJNHJIND-BAMDZGJYSA-N 396.962 5.687 0 50 GKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)cc1C 990953 JRSSKMTZADBJTJ-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA Cn1cc(C(C(=O)c2ccccc2)c2cn(C)c3ccccc23)c2ccccc21 1132031 OLERKGZYNPQTSE-UHFFFAOYSA-N 378.475 5.685 0 50 GKAA CCCC(=O)N(c1cccc(F)c1)c1nc(-c2ccc(OC)cc2)c(CC)s1 1148926 MVIZFSLPVQJDQQ-UHFFFAOYSA-N 398.503 5.985 0 50 GKAA CCc1ccccc1N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O 1160858 BTGUMSGPIPRISN-UHFFFAOYSA-N 389.065 5.663 0 50 GKAA Fc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1282682 LWHAENOEOUMOEL-UHFFFAOYSA-N 396.878 5.414 0 50 GKAA O=C(Nc1nc(-c2cccc(Br)c2)cs1)c1cccc(Cl)c1 1791057 OPLVWEKMVCCBOT-UHFFFAOYSA-N 393.693 5.478 0 50 GKAA CCOc1cccc2cc(C(=O)N[C@H](C)c3ccc([C@H](C)CC)cc3)c(=O)oc12 2111704 YYPUISLFWKMWIS-HZPDHXFCSA-N 393.483 5.196 0 50 GKAA CCCCOC(=O)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 2707292 JLLLRRDFDDLJMI-YRNVUSSQSA-N 392.282 5.602 0 50 GKAA Cc1cccc2c(C(=O)Nc3ccc4c(c3)CCC4)cc(-c3ccccn3)nc12 2867480 XCXZZSWTFZDTBB-UHFFFAOYSA-N 379.463 5.346 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCCCC2)cc1 4715946 DQUOYOVNSNFZAS-HXUWFJFHSA-N 382.891 5.553 0 50 GKAA Fc1ccccc1CNCc1cc2cc3c(cc2nc1-c1ccsc1)OCO3 12243342 BMULNQALJNARGF-UHFFFAOYSA-N 392.455 5.121 0 50 GKAA CCc1c(-c2nnc(SCc3ccccc3Cl)n2C(C)C)csc1C 13325489 FMSLRPCBJCOXKR-UHFFFAOYSA-N 391.993 6.404 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C 257348704 IANFNNPXOUVDGW-PYWFDBOYSA-N 388.680 7.469 0 50 GKAA O=C(Cc1ccc(Cl)cc1Cl)Nc1ccc2[nH]c(-c3ccco3)nc2c1 1875343070 PDRMOOBXUPUBPU-UHFFFAOYSA-N 386.238 5.311 0 50 GKAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1cc(Cl)ccc1Cl 641031 XVPSOPILPFZFLQ-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA O=C(N[C@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccs1 726102 SDSIQKMKDNLXHF-INIZCTEOSA-N 399.730 5.440 0 50 GKAA COc1cccc(C(=O)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2Cl)c1 868811 UNORTDWKWDXNRD-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O 1145932 OKAQZVUYZDYHIM-UHFFFAOYSA-N 395.414 5.441 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cn1 1207553 AKZUZVJAAAONKG-UHFFFAOYSA-N 382.634 5.258 0 50 GKAA Brc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2166206 ZNSPMOPHKPFZSK-UHFFFAOYSA-N 388.268 5.635 0 50 GKAA CSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCCC1)Cc1ccccc1-2 2230024 SSNGPULLBDDFOF-UHFFFAOYSA-N 394.584 5.580 0 50 GKAA biogenic O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1cc2ccccc2o1 2941450 PUHRULTVPHEXRR-UHFFFAOYSA-N 375.811 5.570 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 3003937 IHKRMQDLMNFSTK-UHFFFAOYSA-N 381.703 5.938 0 50 GKAA Cc1cc2nc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)oc2cc1C 5046949 XLMBOEFZDNYTEP-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA COc1cccc2c1O[C@H](c1ccccc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 13551151 KERLGLOAKOXKGR-NZQKXSOJSA-N 390.870 5.591 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C)cc2)cc1 36352193 KKJBWYAGHOQEEX-ZCYQVOJMSA-N 384.479 5.636 0 50 GKAA Clc1ccccc1CNC[C@H]1CC[C@@H](CNCc2ccccc2Cl)CC1 101200775 RZRPZWGIOOZIBE-IYARVYRRSA-N 391.386 5.679 0 50 GKAA in-vitro O=C(c1cnc(-c2ccccc2)s1)N1CC[C@H](C(F)(F)F)C2(CCC2)C1 225766186 QBCGAVHCYUFUHO-HNNXBMFYSA-N 380.435 5.005 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)c1ccccc1OC 229847054 HKJVXAYMDUGIOW-KCQQGECQSA-N 387.523 5.385 0 50 GKAA COC(=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 253609788 IMNIZYXAQQBADI-VKUXBLLKSA-N 388.592 5.516 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257348343 DRMLZOPADVROSS-AMICBHEASA-N 398.675 7.987 0 50 GKAA CC1(C)C[C@@H](c2ccccc2)N(C(=O)Nc2ncc(C3CCOCC3)s2)C1 333398476 NKSVUVCDHFBTSQ-KRWDZBQOSA-N 385.533 5.042 0 50 GKAA Cc1c([C@H](C)NCC(C)(C)c2ccc(OCC(C)C)cc2)cnn1C(C)(C)C 1875357641 OYFQVWOQCQTLRO-SFHVURJKSA-N 385.596 5.610 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)nc2c1 722424 BLHDNPSLAHCOAQ-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(O)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 850402 BKVZVKYAXXJNNF-UHFFFAOYSA-N 375.815 5.392 0 50 GKAA COc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccccc2)cc1 1158786 DCVDPKVXWSXWTO-UHFFFAOYSA-N 387.508 5.294 0 50 GKAA CCOc1cc(C(=O)Nc2cccc(Cl)c2C)cc(OCC)c1OCC 1191536 LKJHUSLHCYCJIN-UHFFFAOYSA-N 377.868 5.097 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccc(Cl)cc2Cl)s1 1253568 UUWJFSSJFIASOT-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA CCCCCCc1cc2c(=O)c(-c3nc4ccccc4n3C)coc2cc1O 1751823 SPIZJHSDPSUMRS-UHFFFAOYSA-N 376.456 5.175 0 50 GKAA CCCOC(=O)c1c(NC(=O)c2csc(CCC)c2)sc2c1CCC2 2111398 ZUMLYISMXTYFCL-UHFFFAOYSA-N 377.531 5.070 0 50 GKAA CCCc1sc(N(C(=O)CC)c2ccc(C)cc2)nc1-c1ccc(Cl)cc1 2838749 ILOIECDJLPWROK-UHFFFAOYSA-N 398.959 6.799 0 50 GKAA CCCC1CCC(c2ccc(-c3nnc(-c4ccccc4Cl)o3)cc2)CC1 2964602 FTNXZGJCLORRAQ-UHFFFAOYSA-N 380.919 7.131 0 50 GKAA C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 4854218 AXIJPJJWZKKPEQ-GHTZIAJQSA-N 380.900 5.818 0 50 GKAA S=C(Nc1cccc(Br)c1)Nc1ccc(Cl)c(Cl)c1 16941753 WSXWOBITXJJFKK-UHFFFAOYSA-N 376.106 5.565 0 50 GKAA O=C(Nc1nnc(CC2=CCCCC2)s1)Nc1ccc(Cl)cc1Cl 17161734 ZNQQPIKEFQXFPQ-UHFFFAOYSA-N 383.304 5.532 0 50 GKAA Cc1ccc(C)c(N2CCN([C@@H](C)Cc3cccc(C(F)(F)F)c3)CC2)c1 23280967 HNUKQBODNWIOSY-SFHVURJKSA-N 376.466 5.075 0 50 GKAA Cc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 243914697 BJPXAYFILLTVLH-OPBMBUAESA-N 393.486 5.238 0 50 GKAA CC(C)c1ccc([C@@]2(C)Nc3ccccc3-c3nc(-c4cccc(F)c4)nn32)cc1 253433530 XZWYCCXPHRDLHR-VWLOTQADSA-N 398.485 6.021 0 50 GKAA CCN(Cc1ccc2[nH]ccc2c1)[C@@H](C)c1nc(O)c2c(C)c(C)sc2n1 253536286 QCDNGVUYONTVIQ-ZDUSSCGKSA-N 380.517 5.078 0 50 GKAA CC[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 1857795426 QBDHHZLEIBPNSS-CUVZMQFPSA-N 386.576 5.722 0 50 GKAA Cc1ccccc1NC[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626737 RLRNSUKZCMTOAH-QGZVFWFLSA-N 399.321 5.883 0 50 GKAA COc1c(Cl)cc(-c2nc3cc(NC(=O)C(C)C)ccc3o2)cc1Cl 1218044 SUNRUTKWYUHBHG-UHFFFAOYSA-N 379.243 5.405 0 50 GKAA COc1ccc(CNCC[C@@]2(c3ccc(C)cc3)CCO[C@H](C(C)C)C2)cc1 1815761 WLQFTMKJBMLBJR-LOSJGSFVSA-N 381.560 5.256 0 50 GKAA biogenic Cc1sc(NC(=O)/C=C/c2ccccc2Cl)c(C(=O)OC(C)C)c1C 2085999 ZUYNCWRUOVIFKV-MDZDMXLPSA-N 377.893 5.235 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1cccc(OC)c1 2228523 BVMFAPQUCUFOIU-UHFFFAOYSA-N 386.447 5.610 0 50 GKAA biogenic Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@H]1C[C@H]1c1ccccc1 2764504 JCCSFSVTMZGLAX-IRXDYDNUSA-N 397.881 5.083 0 50 GKAA CCCCc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 2810544 RZTGFOPPSDIAEQ-UHFFFAOYSA-N 381.328 5.463 0 50 GKAA O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2Cl)N1Cc1ccccc1 2957714 JXYJXIFBZNKALM-HXUWFJFHSA-N 383.278 5.760 0 50 GKAA aggregator Cc1ccc(CSCC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 2988159 JOCKKLFZMNIHHR-UHFFFAOYSA-N 393.577 6.159 0 50 GKAA O=C(Nc1cccc(Cl)c1N1CCCC1)c1sc2ccccc2c1Cl 3017403 GYCGTYJBKHLPNM-UHFFFAOYSA-N 391.323 6.061 0 50 GKAA O=C(CSc1ccccc1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 4590764 UWMQIANRIZUAEN-UHFFFAOYSA-N 377.553 5.885 0 50 GKAA Cc1ccc(Cn2ccc(NC(=S)Nc3ccc(Cl)cc3Cl)n2)cc1 13330862 MPUGXQACFIBKQS-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA c1ccc2c(c1)oc1ccc([C@@H]3O[C@@H]4CCCC[C@@H]4c4cc5c(cc43)OCO5)cc12 15024555 HYOKLNPNENTUES-BZNJZZLASA-N 398.458 6.461 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2I 253528211 DHZJEYGWSNDRGN-HRVGUFCPSA-N 398.328 5.239 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)N3CCCC[C@@H]3c3nc(C)no3)c2)c1 299789876 AOXNPUHOLSHOIG-HXUWFJFHSA-N 376.460 5.113 0 50 GKAA O=C(NCc1ccc(Cl)c(Cl)c1)N(Cc1ccccn1)C1CCCCC1 426475419 KYQMDHIPJGDWBB-UHFFFAOYSA-N 392.330 5.433 0 50 GKAA Cc1ccc(N(C)C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1 2325815211 QMQLPQKRSHVRAE-UHFFFAOYSA-N 375.403 5.611 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)Oc1ccccc1C(=O)OCc1ccccc1 641648 TWUGGYIRKNFFKW-UHFFFAOYSA-N 395.842 5.616 0 50 GKAA O=C(NCc1cccs1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 670949 HXJMOBGXZBNPGF-UHFFFAOYSA-N 384.913 5.608 0 50 GKAA CCc1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 728440 JSPVWPQENDORLM-UHFFFAOYSA-N 375.255 5.772 0 50 GKAA CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1ccco1 1165423 RFZZMCOZKZBOHF-QHCPKHFHSA-N 379.887 6.068 0 50 GKAA COc1cc(Cl)cc2c1O[C@@]1(C=C2)c2ccccc2-c2ccccc2N1C 2024256 CGGJMJZNSUVYDG-QHCPKHFHSA-N 375.855 5.724 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccccc2C)nc2ccccc12 2081685 KJQLPLWFJOQVRQ-UHFFFAOYSA-N 380.491 6.333 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1-c1ccccc1 2825346 HRIZTSALQZSHNK-UHFFFAOYSA-N 377.487 6.514 0 50 GKAA Cc1ccc(CNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 2985370 XOOHNKNBVJUJOX-UHFFFAOYSA-N 381.928 5.871 0 50 GKAA CCCC[C@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)cc1 4284395 RWPICVVBGZBXNA-BGYRXZFFSA-N 390.564 6.433 0 50 GKAA biogenic O=C(NC12CC3CC(CC(C3)C1)C2)c1sc2cccc(Cl)c2c1Cl 4615080 NZBFBBZSJCTYGX-UHFFFAOYSA-N 380.340 5.907 0 50 GKAA O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(Cl)cc2Cl)o1 4668778 TZMUHEJOIYHPOX-UHFFFAOYSA-N 376.195 5.204 0 50 GKAA O=c1c(Oc2ccc(-c3ccccc3)cc2)c(C(F)(F)F)oc2cc(O)ccc12 6062164 WATAYPGCMGGEBO-UHFFFAOYSA-N 398.336 5.977 0 50 GKAA O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2cc(O)ccc12 95215389 JNNACCUUTICHKV-UHFFFAOYSA-N 375.443 5.871 0 50 GKAA in-vitro Cc1ccc(C)c(N(C(=O)c2nc(C)n(-c3ccccc3C(C)C)n2)C(C)C)c1 170620920 JTIDKOLIKJTKSR-UHFFFAOYSA-N 390.531 5.371 0 50 GKAA CC(C)Cc1ccc([C@H](C)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 222216992 HGZUHWKYYYSULF-ORXYBWQTSA-N 387.995 5.683 0 50 GKAA COc1ccc(/C=C2\C=C[C@@H]3CC[C@@H]4[C@@H]5CCC[C@]5(C)CC[C@H]4[C@@]3(C)C2)cc1 257348664 HWNRHUBPDALSTP-KNTPFMEDSA-N 376.584 7.287 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@H]3CC[C@]21C 257349931 SSNYWUJVBUZUHH-XBSVYHDWSA-N 382.676 8.440 0 50 GKAA O=C(O[C@@]12CC[C@@H](C1)[C@@H]1CC[C@@H]3CC[C@H]2[C@H]13)c1ccc(Br)cc1 257357746 PRAMQQSVETYUPR-ONBVJYODSA-N 375.306 5.211 0 50 GKAA CCOc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)cc1 997555 ALQFTYXBOAJCPX-SFHVURJKSA-N 396.490 5.792 0 50 GKAA Cc1cccc(NC(=O)COc2ccc3ccccc3c2Br)c1C 1123249 NFRJPLHPJPAGPL-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1cccc(Br)c1 1156954 YCXBMBAVGJRTFV-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(SCc3ccccc3C)s2)cc1C 1179369 URZWEOZCTMXGPY-UHFFFAOYSA-N 384.530 5.400 0 50 GKAA Cc1ccc(S[C@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 2066016 XWUGRLAMZKMWSH-INIZCTEOSA-N 388.747 5.522 0 50 GKAA O=C(C[C@@H](Nc1cccc2c1-c1ccccc1C2)c1ccccc1)c1ccccc1 2464446 QDGQYMSQCLIEBB-AREMUKBSSA-N 389.498 6.684 0 50 GKAA Cc1ccccc1C(=O)N[C@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2678285 SWMICQXKZJLWNN-HNNXBMFYSA-N 392.113 5.187 0 50 GKAA CC(C)CCC[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 3860283 PESKGJQREUXSRR-UXIWKSIVSA-N 386.664 7.677 0 50 GKAA endogenous,in-man COc1ccc(CCn2cc(-c3ccc(Cl)cc3)c(C(=O)O)c2C)cc1OC 4237706 RTHFEBBZWMORFT-UHFFFAOYSA-N 399.874 5.075 0 50 GKAA COC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275693 AGCCCDFZUSVZQF-ZOGLATAOSA-N 390.564 5.284 0 50 GKAA O=C(Nc1nnc(/C=C/c2ccccc2)s1)Nc1ccc(Cl)cc1Cl 9007630 FAGDGZIWXANXLA-RMKNXTFCSA-N 391.283 5.659 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@H](C)c2cccs2)cc1 15003143 GHCYTFLLXIMCEV-QGZVFWFLSA-N 388.536 6.131 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1 64801231 XRPLXBUAZKHNIW-UHFFFAOYSA-N 396.882 5.258 0 50 GKAA COc1cccc(-c2ccc(C(=O)N3CCC[C@@H](c4ccccc4)CC3)cn2)c1 71589525 FWWCGNNVOWQBQL-HXUWFJFHSA-N 386.495 5.167 0 50 GKAA CC[C@H](C)n1ncc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)c1C1CC1 130915463 QZGPBFYGIWNSLY-QWHCGFSZSA-N 379.426 5.241 0 50 GKAA O=C(O)c1cccc(Nc2nc(-c3ccccc3)c3ccc(Cl)cc3n2)c1 225516313 MQRLUGNFMQANPM-UHFFFAOYSA-N 375.815 5.392 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1CC=C2I 257348533 GRWGYUOEHBHMFM-JMHGAPFMSA-N 384.345 6.348 0 50 GKAA Cc1ccccc1N=c1scc(-c2ccc(Cl)cc2)n1-c1ccccc1C 334157800 YXJCCUDLKQASBD-UHFFFAOYSA-N 390.939 6.708 0 50 GKAA O=C(NCC1(c2ccc(Cl)cc2)CCCCC1)c1cc2ccccc2nc1O 1464687665 PDRGRWQQTMZPHC-UHFFFAOYSA-N 394.902 5.226 0 50 GKAA O=C(Nc1ccc(Br)cn1)c1ccccc1SCc1ccccc1 716774 GQPYTLYSVYNPOI-UHFFFAOYSA-N 399.313 5.389 0 50 GKAA C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)S1 1044059 TWTNZYABDOSOSR-SNVBAGLBSA-N 398.290 5.662 0 50 GKAA COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(C)C)c(Cl)c1Cl 2857614 UNOZZMXBFFAVFF-UHFFFAOYSA-N 388.316 5.235 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(C)cc1)Nc1ccccc1-2 2919740 HWQPEXVVMJVXPW-LJQANCHMSA-N 378.501 5.242 0 50 GKAA CC(=O)c1cccc(NC(=O)[C@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)c1 3058405 ANMUSYJVXJMNTI-XMMPIXPASA-N 383.491 5.451 0 50 GKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccc(C(C)C)cc1 4793755 WVCRNNUOBVFLCK-UHFFFAOYSA-N 382.685 6.145 0 50 GKAA Cc1ccc(Cn2ccc(NC(=S)Nc3cc(Cl)ccc3Cl)n2)cc1 13330868 FBIWZRNFKGCSAH-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1 96282637 XKHCEDYSKNATME-YSTUJMKBSA-N 397.603 6.901 0 50 GKAA biogenic,in-vitro Cc1cnc([C@@H](C)Nc2ncc(Cl)c(N[C@H](C)c3ncc(C)s3)n2)s1 170673591 ZMZSGLLOBLNYTN-GHMZBOCLSA-N 394.957 5.006 0 50 GKAA CCc1ccc(-c2nc(-c3cccc(CF)c3)n([C@H]3CCOC3(C)C)n2)cc1 1875349088 MITYPOUDMMXNCJ-FQEVSTJZSA-N 379.479 5.384 0 50 GKAA Clc1ccc([C@H]2CCC[C@H]2NCCCCOc2ccccc2)cc1Cl 2325840891 WJGBYUGTZNYCED-WIYYLYMNSA-N 378.343 6.078 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 940868 NYAWEVBGCSXAEL-UHFFFAOYSA-N 379.872 6.261 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OC(=O)c2ccccc2)cc1 950507 LOUSSODTITZFJF-UHFFFAOYSA-N 386.234 5.465 0 50 GKAA Cc1c(Cc2ccccc2)sc(NC(=O)Nc2cccc(Cl)c2)c1C(N)=O 1003814 KPCHYYLMOZICBR-UHFFFAOYSA-N 399.903 5.044 0 50 GKAA CCCC(=O)Nc1ccccc1NC(=O)CC(c1ccccc1)c1ccccc1 1121681 FDYFXWYYRBZKTK-UHFFFAOYSA-N 386.495 5.586 0 50 GKAA O=C(Nc1ccccc1Br)c1ccc(OCc2ccccc2)cc1 1156297 XYPYICJNZZVFNO-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CC[C@H](C)C2 1195953 PXNQMKTVKKAVFB-NSHDSACASA-N 376.909 5.127 0 50 GKAA COc1ccc(-c2nc(NC(=O)c3ccccc3)sc2-c2ccccc2)cc1 1197343 FGZBPUPMTQKSII-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA Clc1ccc(C(Cl)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1599898 JOQCINXYMZALAZ-UHFFFAOYSA-N 388.936 6.846 0 50 GKAA in-vitro O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1800454 NUFYUWLRYCWSTO-UHFFFAOYSA-N 379.459 6.185 0 50 GKAA Cc1ccccc1-c1nnc(-c2ccc(-c3ncc(-c4ccccc4)o3)cc2)o1 2026503 NVHUTLZOGHXLOE-UHFFFAOYSA-N 379.419 6.034 0 50 GKAA Fc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccccc4)nc32)cc1 20602876 FFSVJJDRWZGTCL-UHFFFAOYSA-N 379.385 6.042 0 50 GKAA O=C(c1ccc(-c2ccsc2)nc1)N1CCC(CCc2ccccc2)CC1 71752473 MNKIEUUPHVYRII-UHFFFAOYSA-N 376.525 5.295 0 50 GKAA Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)C[C@H]1C(C)(C)C 1772769695 VMEGTLZRJHDQCE-GHTZIAJQSA-N 398.934 5.284 0 50 GKAA O=C(O)c1ccc(COc2cccc(-c3ccc(C4CCCCC4)cc3)c2)o1 1875343344 YBKAFFKDTMRQBM-UHFFFAOYSA-N 376.452 6.272 0 50 GKAA Cc1ccc(-c2nc(NC(=O)COc3ccc(Cl)c(C)c3)sc2C)cc1 947341 YWDPOWSAYHEGLO-UHFFFAOYSA-N 386.904 5.406 0 50 GKAA CCCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)C1CCC1 2091380 AUPAGBZZDJTCIY-UHFFFAOYSA-N 387.501 5.119 0 50 GKAA CCCCCc1ccc(OCCCC[n+]2cccc(C)c2C)c(CCCCC)c1 4566196 ZYZQKFZNENOVPS-UHFFFAOYSA-N 396.639 6.916 0 50 GKAA CCCCCCOc1ccccc1C(=O)NCCOC12CC3CC(CC(C3)C1)C2 4761407 NTUNIWNNNRRUHD-UHFFFAOYSA-N 399.575 5.361 0 50 GKAA CC(C)(C)[C@](N=O)(c1ccccc1)[C@H](NC(=O)c1ccccc1)c1ccccc1 4792967 WLPIJQQEZJMKMD-RDGATRHJSA-N 386.495 5.866 0 50 GKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1cccs1)C2 4911861 UTDKSHGWIYBXSI-MRXNPFEDSA-N 399.556 5.679 0 50 GKAA COc1cccc(C2=NN(c3ccc(F)cc3)[C@H](c3ccc(Cl)cc3)C2)c1 5721000 ZXXYZWGBJCHAQB-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@H]2c2ccccc2Cl)cc1OC 35561642 ZFIBBFSYYMURPN-SFHVURJKSA-N 388.895 5.506 0 50 GKAA FC(F)(F)c1cccc(CC[C@@H]2CCCN(Cc3cncn3C3CC3)C2)c1 72143552 OOSWQAKVBMXMOV-KRWDZBQOSA-N 377.454 5.082 0 50 GKAA O=C(Oc1cnc2ccccc2c1)c1cn(CCCCCF)c2ccccc12 95803992 XUWUBKLJGGHABS-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 248237324 CPAUUYSBSATDDQ-MVLNWDACSA-N 386.620 6.466 0 50 GKAA Cc1cc(N2CCCN(c3nc4ccccc4s3)CC2)nc2ccc(F)cc12 1506431672 UZCDOWGWUOMHAG-UHFFFAOYSA-N 392.503 5.009 0 50 GKAA Brc1ccc([C@H](Nc2ccccn2)c2c[nH]c3ccccc23)cc1 1775971701 ZARULXJFRMGGBU-FQEVSTJZSA-N 378.273 5.527 0 50 GKAA O=C(c1ccccc1N1CCCCC1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822966 ZTEMWYYSLQWOLC-UHFFFAOYSA-N 398.934 5.014 0 50 GKAA CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)N[C@H](C)c1cccc(OC)c1 648387 MIICWRACPJRLMF-PXAZEXFGSA-N 382.287 5.037 0 50 GKAA CCOc1cc(C)c(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1C(C)C 1128337 CQCMWSGNELVXGS-YBFXNURJSA-N 398.890 5.268 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(-c2ccccc2)cc1 1852331 ZTBBUGSCNNIPGT-UHFFFAOYSA-N 389.838 6.190 0 50 GKAA Brc1ccc(-c2nc(Nc3ccccc3)c3ccccc3n2)cc1 2869780 QOULTBLXSTVNEV-UHFFFAOYSA-N 376.257 5.803 0 50 GKAA C/C=C/c1ccc(OCCCCOc2ccc(Br)cc2)c(OC)c1 2984332 FVENLQSNLNSWKG-ZZXKWVIFSA-N 391.305 5.729 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 4309594 QGGYNTCAGNGCGZ-IBGZPJMESA-N 397.316 5.571 0 50 GKAA CCOc1ccc(NC(=O)c2sc3ccccc3c2Br)cc1 4542605 FDKSUIQJEIWFRC-UHFFFAOYSA-N 376.275 5.315 0 50 GKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4911761 KBKGYCXQGWBLLU-SIWZUTFBSA-N 399.918 5.625 0 50 GKAA CCCCN(CCCC)C(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 4948627 ZIPQSXQTGDOGRT-UHFFFAOYSA-N 375.516 5.582 0 50 GKAA CCN(CC)[C@@H](C)CCCNP(=O)(Oc1ccccc1)Oc1ccccc1 5591637 KDGBSOXNRBWLFN-IBGZPJMESA-N 390.464 5.353 0 50 GKAA Fc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc4cccnc34)C2)c1 19940062 DQFSJYBWZKOZPL-FQEVSTJZSA-N 386.474 5.144 0 50 GKAA CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21 33830831 UBBRXVRQZJSDAK-ZJHGLIIDSA-N 380.484 5.127 0 50 GKAA endogenous,in-man COc1ccc2cc(CN(C)[C@H](C)c3ccon3)c(-c3cccc(C)c3)nc2c1 72408510 MQUKVCCRKVXCOE-QGZVFWFLSA-N 387.483 5.400 0 50 GKAA CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 118916095 VWKJCCARGYKAHQ-KZALEIHXSA-N 382.592 5.690 0 50 GKAA O=C(c1csc([C@@H]2CCCO2)n1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 121369971 JXAVEGBTPGLLFW-INIZCTEOSA-N 397.327 5.106 0 50 GKAA Brc1cccc(-c2ccccc2-c2cccc(Br)c2)c1 202253443 GZOLRAQBGRLGHQ-UHFFFAOYSA-N 388.102 6.546 0 50 GKAA CCOC(=O)Nc1sc(-c2ccc(F)cc2)nc1-c1ccc(Cl)cc1 1857798410 DWFFPWYBQWUPQI-UHFFFAOYSA-N 376.840 5.838 0 50 GKAA CC[C@H](C)c1nc(-c2cccc(N3CCCC3)c2)n(-c2cccc(OC)c2)n1 1875348065 HTHFPXXOHYIZRQ-KRWDZBQOSA-N 376.504 5.057 0 50 GKAA O=C(NCC1CCc2ccccc2CC1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866139 BJWOMSPDHTVWQG-AQYVVDRMSA-N 382.935 5.080 0 50 GKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1cc(Cl)ccc1Cl 678642 DJUUIOILPRAEPV-UHFFFAOYSA-N 378.299 6.059 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)CCC4)c3ccccc3n2)s1 689024 CIFHJSLTRSHCRI-UHFFFAOYSA-N 384.504 6.013 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4cccc(Cl)c4)ccc3O)oc2cc1C 817467 OCAXVDOPIMRSPY-UHFFFAOYSA-N 392.842 5.723 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2ccc(Cl)cc2C)c2ccccc2)cc1 1148344 YHBMDUGYVWBLGO-RCCKNPSSSA-N 377.871 5.836 0 50 GKAA Cc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1 2871252 RADIWZOWGPDKQU-UHFFFAOYSA-N 390.533 6.149 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)N1c2ccccc2Sc2ccccc21 2993244 JNNXPKWHOBQRMW-UHFFFAOYSA-N 386.398 6.540 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccccc1Cl 3002419 BALZBTXTYAWYDT-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA O=c1oc2ccccc2c2c1[C@H](c1cccs1)Nc1ccc3ccccc3c1-2 3004617 NCYKDCRNLRYKEG-QHCPKHFHSA-N 381.456 6.190 0 50 GKAA O=c1[nH]c(-c2cccc(OCc3ccccc3)c2)nc2sc3c(c12)CCCC3 4702102 KRGKRVZJQQFXHA-UHFFFAOYSA-N 388.492 5.109 0 50 GKAA COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccccc3)[nH]2)c(OC)c1C 8691143 BRBCZVKTIDMPOE-UHFFFAOYSA-N 388.442 5.875 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(/C=C/c2ccccc2)s1 9286857 ZCWXHLWRDXIMDX-RMKNXTFCSA-N 391.283 5.659 0 50 GKAA O=C(c1cccc(Cl)c1)N(Cc1cc2ccccc2[nH]c1=O)C1CCCCC1 9431084 ZVXKINYILKOGES-UHFFFAOYSA-N 394.902 5.157 0 50 GKAA Cc1ccc(-n2c(/C=C/c3ccc(F)c(F)c3)nc3ccccc3c2=O)c(C)c1 83309052 GUVJFMAQRRCOGC-FMIVXFBMSA-N 388.417 5.451 0 50 GKAA O=C1C[C@H](c2ccsc2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415504 MBTZCZDETLWTJD-QGZVFWFLSA-N 376.456 5.364 0 50 GKAA Cc1cccc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1C 941286 JGOIRPVIQJXRME-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA Cc1cc(NC(=O)c2sc3ccccc3c2Cl)ccc1Br 1158583 SHGYBYKSVFHWOS-UHFFFAOYSA-N 380.694 5.878 0 50 GKAA O=C(CCSc1ccc(Cl)cc1)Nc1ccc(OCc2ccccc2)cc1 1172319 HNXBGUWZRCQKNR-UHFFFAOYSA-N 397.927 6.040 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1204276 AMERQMHFAVTTQE-UHFFFAOYSA-N 380.806 5.469 0 50 GKAA CCc1cc2c(=O)c(Oc3ccc4ccccc4c3)c(C)oc2cc1OC(C)=O 1225482 PWRNAUWAHCFGGM-UHFFFAOYSA-N 388.419 5.535 0 50 GKAA Cc1cc(C)c(S(=O)(=O)NCCC(c2ccccc2)c2ccccc2)c(C)c1 2381086 UKASTLWQZSZFJK-UHFFFAOYSA-N 393.552 5.112 0 50 GKAA CCCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 2857593 HHIKPJAUXZSOOO-UHFFFAOYSA-N 398.812 5.740 0 50 GKAA CCSc1nnc2c(n1)O[C@H](c1c(C)cc(C)cc1C)Nc1ccccc1-2 2978345 YFRMUHSYVDVRSA-LJQANCHMSA-N 378.501 5.079 0 50 GKAA CCOc1cc(CNCc2ccncc2)ccc1OCc1ccc(Cl)cc1 4413583 RAMFJRFKSXBKMY-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccncc4)n3)cc2)nc1 4710495 CLMWUMDNAMBBSY-UHFFFAOYSA-N 384.317 5.005 0 50 GKAA Cc1ccc(-n2c(/C=C/c3c(C)[nH]c4ccccc34)nc3ccccc3c2=O)cc1 4725802 QXUGVERFVGEBCB-FOCLMDBBSA-N 391.474 5.654 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccn1 4749696 VPYSVVKZJXVLEH-UHFFFAOYSA-N 387.464 5.134 0 50 GKAA O=C(c1cc(-c2ccccc2)nc2ccc(Br)cc12)N1CCCCC1 4832355 WXXRKZXSTFMJTE-UHFFFAOYSA-N 395.300 5.290 0 50 GKAA CC[C@H](Oc1ccccc1)C(=O)Nc1cc2oc3ccccc3c2cc1OC 4985692 SMTHJDMPJXKNQC-IBGZPJMESA-N 375.424 5.391 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2coc4ccccc4c2=O)[C@@H]3CCC1 5032472 KOPVOBSLBCDNRF-HSZRJFAPSA-N 398.506 5.339 0 50 GKAA O=C(Nc1ccccc1OC[C@H]1CCCO1)c1sc2ccccc2c1Cl 10155789 GTSQYVZYFHOPAC-CYBMUJFWSA-N 387.888 5.365 0 50 GKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccco2)c(F)c1 12029442 LYZCDRRWCPSTPQ-HSZRJFAPSA-N 376.431 5.056 0 50 GKAA CCC(CC)C(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12747450 WZBUWXKLSOTBOM-FQEVSTJZSA-N 396.506 5.106 0 50 GKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)c12 20607993 XJPNIDMTFNEZIZ-UHFFFAOYSA-N 397.809 5.128 0 50 GKAA Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1 95573321 JQULIQJSYPZQMA-UHFFFAOYSA-N 399.494 5.120 0 50 GKAA in-vitro CCCCCC[C@H](C)OB(O[C@@H](C)CCCCCC)O[C@@H](C)CCCCCC 169808265 CNZRYPUWXCLTAW-HJOGWXRNSA-N 398.481 8.098 0 50 GKAA COc1cccc(Sc2ccccc2CNc2ccc3c(c2)CC(C)(C)C3)c1 1875341370 QJPSTGXCWFFVAX-UHFFFAOYSA-N 389.564 6.583 0 50 GKAA CN(C1CCC(C)(C)CC1)S(=O)(=O)c1ccc2nc(C(C)(C)C)sc2c1 1875357651 PMYMLVDQFBEGKG-UHFFFAOYSA-N 394.606 5.183 0 50 GKAA O=C1C[C@@H](c2cccc(F)c2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21 1058155 MMKBNXUZWCEREE-AWEZNQCLSA-N 394.258 5.268 0 50 GKAA O=c1oc2cc(O)ccc2cc1-c1csc(-c2ccc(Cl)c(Cl)c2)n1 1230855 LAIGOIAZKFSVQD-UHFFFAOYSA-N 390.247 5.596 0 50 GKAA Cc1c(NC(=O)c2cccc3ccccc23)cccc1-c1nc2ccccc2s1 2056955 DCRJYTFCDWNZPF-UHFFFAOYSA-N 394.499 6.677 0 50 GKAA O=c1c2ccccc2nc(SCc2cccc(Cl)c2)n1-c1ccccc1 2846658 GXIYATIGYOVVML-UHFFFAOYSA-N 378.884 5.331 0 50 GKAA Cc1c(C)c2cc(Cl)c(OC(=O)c3ccc(Cl)cc3Cl)cc2oc1=O 2984409 BIWINHOAKRXJCB-UHFFFAOYSA-N 397.641 5.589 0 50 GKAA Cc1cc(C)cc(OP(=O)(Oc2ccccc2)Oc2cc(C)cc(C)c2)c1 3039737 QNHJGRCAAFTBKH-UHFFFAOYSA-N 382.396 6.565 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC[C@](C)(CCC(=O)O)[C@@H]3CC[C@]12C 257350377 WWVQLMQJZZQLPX-UELODBBJSA-N 390.652 7.563 0 50 GKAA O=C(Nc1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)s1)c1ccccc1 1775977492 UYWOUZRLXCHXQM-UHFFFAOYSA-N 391.427 5.389 0 50 GKAA CC[C@H](Nc1cn(C)nc1C1CCCC1)c1ccc(Oc2ccccc2)cc1 2325822127 FFGCMJZEYDBYTQ-QFIPXVFZSA-N 375.516 6.433 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1Br 622472 SRGQCCFQXAQNEP-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 1076788 CPBLOCYFFKYVQZ-UHFFFAOYSA-N 398.384 5.518 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1 1113409 YCSKMRDSCIUHMI-FPYGCLRLSA-N 393.693 5.364 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)c(C)c1 1200748 FGKOVPOGVHNOFJ-UHFFFAOYSA-N 398.940 6.547 0 50 GKAA Cc1ccnc(/N=c2\scc(-c3ccc(Cl)cc3)n2-c2ccccc2)c1 2115814 FRNFGRGFKUGOAT-FLFQWRMESA-N 377.900 5.795 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Oc1cc(Cl)c(Cl)cc1Cl 2149407 BBXYMUHZJVNZMA-UHFFFAOYSA-N 384.568 6.277 0 50 GKAA O=C(NCc1ccc(F)cc1)c1cc(-c2ccccc2Cl)nc2ccccc12 2740373 BNZSFGYPPXEHRD-UHFFFAOYSA-N 390.845 5.624 0 50 GKAA O=C(OCc1ccccc1Br)c1ccc2c(c1)-c1ccccc1C2=O 2880086 DBJNXPODOSLWPI-UHFFFAOYSA-N 393.236 5.018 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 4309655 KRSSOOBCZGVTKZ-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCCC1 4724567 SDJGGJMVXAUFIJ-KAMYIIQDSA-N 391.902 5.218 0 50 GKAA O=Cc1ccc(-c2ccc(Cl)c(C(=O)OCc3ccc(F)cc3Cl)c2)o1 5065139 RAWSHRFXYLMXKW-UHFFFAOYSA-N 393.197 5.562 0 50 GKAA Cc1ccccc1NC(=O)c1c(C)nc(Nc2nc3ccccc3s2)nc1C 9015850 IQFGNSRQXIDRSG-UHFFFAOYSA-N 389.484 5.007 0 50 GKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)c4ccccc4)CC3)cc2)c1 11872894 YCPJRCXZWVSGJB-UHFFFAOYSA-N 398.506 5.153 0 50 GKAA CC(C)c1nc2cc(C(=O)N3CCC[C@@H](COc4ccccc4F)C3)ccc2o1 14949297 UNDVRAXDOFQTRZ-MRXNPFEDSA-N 396.462 5.022 0 50 GKAA Cc1cccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19842691 HYKCUXCMCSIOKX-UHFFFAOYSA-N 386.564 5.078 0 50 GKAA C1=C(c2ccccc2)c2ccccc2[C@@H]2C=C(c3ccccc3)[C@@H]3CCCC[C@@H]3[C@H]12 230109916 IUIOSELIDULZPF-LZXDAMGWSA-N 388.554 7.735 0 50 GKAA Cc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C1=O 245238046 DFUVYUIOKPEVNC-ZCAIMPEWSA-N 395.502 5.462 0 50 GKAA CC(C)c1ccc([C@]2(C)Nc3ccccc3-c3nc(-c4cccc(F)c4)nn32)cc1 253433529 XZWYCCXPHRDLHR-RUZDIDTESA-N 398.485 6.021 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)NCC(C)(C)N1C[C@@H](C)C[C@@H](C)C1 2325863110 WCBXOYWDHGWAFW-HDICACEKSA-N 384.564 5.262 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1ccccc1 1095011 UMOOFVAHBMVVME-UHFFFAOYSA-N 384.401 5.940 0 50 GKAA Cc1oc(-c2cc(Cl)cc(Cl)c2)cc1C(=O)Nc1ccc(C(=O)O)cc1 1122788 HXPPCAIIBKVKBG-UHFFFAOYSA-N 390.222 5.512 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(I)ccc1Cl 1158287 VRTYVPZCPWSQIV-UHFFFAOYSA-N 399.659 5.068 0 50 GKAA COc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 2322016 DNCIEXBBNWBFMH-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA CCOc1cc(C(=O)Nc2cccc(Cl)c2C)ccc1OCc1ccccc1 2836263 BYRBCSJQCAUYHW-UHFFFAOYSA-N 395.886 5.878 0 50 GKAA CC(=O)Nc1cc(-c2ccc(C(C)(C)C)cc2)nn1Cc1ccc(Cl)cc1 2947244 NWMYLMGDXPPXDV-UHFFFAOYSA-N 381.907 5.508 0 50 GKAA Clc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccccc4[C@H]3C2)cc1 4309602 LSWZBKGKVWBYMK-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA CC(C)(C)[C@@H]1CCc2c(-c3nnc(S)n3Cc3ccccc3)csc2C1 6615433 XSWCGWMMVWNOSJ-OAHLLOKOSA-N 383.586 5.495 0 50 GKAA CC(C)COc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 8086358 FKERJADIMIXHGL-UHFFFAOYSA-N 394.540 5.351 0 50 GKAA CC(C)C(=O)N1CCC(n2c(C3CCC3)nc3cc(C(F)(F)F)ccc32)CC1 11912087 VKCGPYDKXWPUSY-UHFFFAOYSA-N 393.453 5.142 0 50 GKAA O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccc(-c2ccccc2)cc1 14567811 MKIPXKYAUHDUBE-UHFFFAOYSA-N 384.479 5.232 0 50 GKAA COc1cccc(NC(=O)Nc2nnc(-c3ccc(Cl)c(Cl)c3)s2)c1 17138753 ILTVXBDMPBZQOW-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA CC[C@]1(C)C[C@@H]([C@H](CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1 101187278 CWHCPPKINMQAJH-ICDZXHCJSA-N 383.551 5.993 0 50 GKAA Cc1nc(-c2ccccc2)c(C(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)s1 888088391 UVUWHHZBMQNRHP-LJQANCHMSA-N 387.508 5.407 0 50 GKAA Cc1ccc(NC(=O)N[C@@H](c2ccc(Cl)cc2)c2cccc(C3CC3)c2)cc1 1875318889 YLAXMBZUVQCVHP-QHCPKHFHSA-N 390.914 6.437 0 50 GKAA Cc1[nH]c(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)nc1-c1ccccc1 1875363328 LIKIADYRJWKTIA-UHFFFAOYSA-N 384.426 6.799 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)N(Cc1ccccc1)Cc1ccccc1 640530 HPLRGPMVWSLYNM-UHFFFAOYSA-N 385.294 6.228 0 50 GKAA CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1 1002554 NQKFERYDSGELAX-VXKWHMMOSA-N 391.490 5.110 0 50 GKAA CCOc1cc(C(=O)Nc2ccc(F)cc2)cc(Cl)c1OCc1ccccc1 1071760 YRUIWGMPJJSHRK-UHFFFAOYSA-N 399.849 5.709 0 50 GKAA COc1ccc2c(c1)[C@H]([C@H](C(C)=O)C(=O)c1ccc(F)cc1)c1ccccc1O2 1110315 OYEXVKZVJRZALD-XZOQPEGZSA-N 390.410 5.160 0 50 GKAA O=C(Nc1cccc(I)c1)c1ccc(-c2ccccc2)cc1 1215853 OVYPMWRORWPSHM-UHFFFAOYSA-N 399.231 5.211 0 50 GKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccccc3OC)c1=S)C(C)(C)N2 2183189 KDZHXUFBLDZWMI-UHFFFAOYSA-N 398.553 6.003 0 50 GKAA Cc1c(Cl)cccc1NC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 2847727 NDQYUIXLNQYUJT-UHFFFAOYSA-N 380.900 5.442 0 50 GKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)c1ccc(-c2ccccc2)cc1 2984668 DVRRULWRENOKGO-UHFFFAOYSA-N 376.887 5.860 0 50 GKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccccc1C(F)(F)F 4542153 JRZBBPXSTRSDKM-ZRDIBKRKSA-N 391.776 6.271 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2cccc3ccccc23)c(OC)c1 4702058 AJRXEMBMTZJAMP-XVNBXDOJSA-N 378.468 5.356 0 50 GKAA CCCCCCOc1ccc(CN2CCN(c3ccccc3OCC)CC2)cc1 4980888 JPEFSYCKZVNPGQ-UHFFFAOYSA-N 396.575 5.367 0 50 GKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccccc3)cc(C(F)F)c12 20615268 XIRZEUJEEQAHFX-UHFFFAOYSA-N 379.366 5.032 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cc(-c3ccc(Cl)cc3)on2)no1 33269788 KMJWZJJLJMVXPY-QGZVFWFLSA-N 385.851 5.084 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)c(OC)c1 35561754 RZOQWSBYUMNACM-IBGZPJMESA-N 388.895 5.506 0 50 GKAA Cc1cc([C@@H]2CCCN2C(=O)Nc2ccc(SCc3ccco3)cc2)on1 95524804 FZRZJWGKNJSNSJ-SFHVURJKSA-N 383.473 5.237 0 50 GKAA O=C(NC(=S)Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12 1009160 GBUNKXLAABCGPL-UHFFFAOYSA-N 383.476 5.029 0 50 GKAA Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1131936 SDGUWRXDDNSWOZ-SFHVURJKSA-N 377.509 5.693 0 50 GKAA COc1ccc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)cc1 1172755 FUCXJQKKUQWBIN-UHFFFAOYSA-N 376.437 5.331 0 50 GKAA CCOc1ccccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1209357 SOGNZMPBDMQXHH-UHFFFAOYSA-N 391.254 5.608 0 50 GKAA Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)Cc2ccccc2)cc1 2762558 LYJPSMQSSDKXFS-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA Cc1cccc(C(=O)N[C@H](Nc2ccccc2Cl)C(Cl)(Cl)Cl)c1 4831793 INMIBKOYRICQAN-HNNXBMFYSA-N 392.113 5.187 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 17078774 ZNGXSVGJTSHNOL-KPAZRMRSSA-N 385.891 5.235 0 50 GKAA Cc1ccccc1N1C(=O)[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 243914698 BJPXAYFILLTVLH-ZCAIMPEWSA-N 393.486 5.238 0 50 GKAA CCc1ccc(C2=NN(C(C)=O)[C@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 253430567 WUFDJFWHFTYGCA-NRFANRHFSA-N 391.902 5.457 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2cccc(Cl)c2C)c2ccccc2)cc1 1151364 YIYXQQQOCSSWMJ-HMMYKYKNSA-N 377.871 5.836 0 50 GKAA Cc1cccc(OCc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)c1 1179317 SLJTULVZHQEXIK-UHFFFAOYSA-N 396.516 5.367 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccccc1 1203460 BGDIGPJYTJKZSJ-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 2081757 USTSUBLDLNBJPX-UHFFFAOYSA-N 380.491 6.333 0 50 GKAA COc1ccccc1C1=Nc2ccc3ccccc3c2[C@@H](c2ccccc2OC)N1 2266320 FHYNXIBZVWZTLK-RUZDIDTESA-N 394.474 5.628 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nc2c1 2938857 PBKJCMVCQXDSKT-WLRTZDKTSA-N 388.854 6.109 0 50 GKAA Cc1ccc(NC(=O)Nc2ccc(C(Cl)(Cl)Cl)cc2)cc1Cl 3086027 VOZFMCHPCHNAAF-UHFFFAOYSA-N 378.086 6.119 0 50 GKAA Cc1ccc2nc(N(Cc3cccnc3)C(=O)CCc3ccccc3)sc2c1 4273159 OIHKBCKKQMUHCL-UHFFFAOYSA-N 387.508 5.166 0 50 GKAA O=C(O)C[C@@H](NC(=O)c1sc2ccccc2c1Cl)c1cccc(Cl)c1 4686719 NAPIXIIIRNHHKB-CYBMUJFWSA-N 394.279 5.154 0 50 GKAA Cn1c(SCc2cccc(Cl)c2)nnc1-c1ccc(OC2CCCC2)cc1 13325888 KLLMBBHYMZMRCV-UHFFFAOYSA-N 399.947 5.749 0 50 GKAA Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc4ncccc34)C2)c1 14990393 HOFFSVWLLDFPOU-NRFANRHFSA-N 382.511 5.313 0 50 GKAA c1ccc2c(c1)O[C@@H](c1ccncc1)N1N=C(c3ccc4ccccc4c3)C[C@H]21 100727325 GMMXTGPWIQNKIJ-NOZRDPDXSA-N 377.447 5.477 0 50 GKAA Clc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@@H](c4ccccc4)[C@H]23)cc1 100743119 JHQYJDJZYHYJDQ-GAUDMLSGSA-N 379.290 5.920 0 50 GKAA O=C(Nc1csc(-c2ccncc2)n1)c1cccc(OCc2ccccc2)c1 170596300 WRCWWNRRCJTQMP-UHFFFAOYSA-N 387.464 5.036 0 50 GKAA CC(C)CCC[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 257355013 IZVFFXVYBHFIHY-BJOUCKRESA-N 386.664 7.389 0 50 GKAA Clc1ccc(-c2ccc(NCc3csc(-c4ccccn4)n3)nc2)s1 432732094 SDIFECDTAPNAQE-UHFFFAOYSA-N 384.917 5.594 0 50 GKAA Cc1nc2ccc(Cl)cn2c1CNCC[C@@H](c1ccccc1)c1ccco1 952974529 MSGVCVQGURKNID-IBGZPJMESA-N 379.891 5.201 0 50 GKAA CO[C@@H](CC(C)C)c1nc([C@H](Oc2ccc(Br)cc2)C(C)C)no1 1875331605 PKGOPGZDEJDOAO-JKSUJKDBSA-N 397.313 5.342 0 50 GKAA Cc1ccc(C(=O)O[C@@H](C)c2nc3cc(C(F)(F)F)ccc3n2C)c(Cl)c1 1875342682 CJGGTGFVPAFMIB-NSHDSACASA-N 396.796 5.472 0 50 GKAA O=C([C@H]1C[C@@H]2CCC[C@@H]2C1)N1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1 2325817746 RXZJRVWGWDDLDM-KQZHTCIUSA-N 379.931 5.792 0 50 GKAA CCC[C@H](NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccc(Oc2ccccc2)cc1 2325853337 LXOBRGUADNIJFB-NYFFRJSWSA-N 391.555 5.849 0 50 GKAA Cc1cc(Br)cc(C)c1CN(C)C(=O)c1ccc(C(C)C)cc1O 2325853505 ROMMQOCRQSXCAX-UHFFFAOYSA-N 390.321 5.167 0 50 GKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc2ccccc12 640789 ICXNNRSVLFUBFC-UHFFFAOYSA-N 380.658 5.818 0 50 GKAA C[C@@H]1Cc2ccccc2N1C(=O)c1cccc(COc2ccc(Cl)cc2)c1 659025 VOTWRDRJPWNRTP-MRXNPFEDSA-N 377.871 5.510 0 50 GKAA O[C@H](CNC1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 758191 JAEHRJLXQLQEPU-QGZVFWFLSA-N 391.342 5.385 0 50 GKAA CSc1ccc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1 861536 ISOZOCYRLMHBJM-INIZCTEOSA-N 398.325 5.798 0 50 GKAA COc1cc(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)c(OC)cc1Cl 1124740 XFIUBNLISRZJLQ-CYBMUJFWSA-N 391.895 5.061 0 50 GKAA Cc1cccnc1N(C(=O)c1cccc(Cl)c1)C(=O)c1cccc(Cl)c1 1218593 OPHKMUHRCOJOGT-UHFFFAOYSA-N 385.250 5.184 0 50 GKAA CCCCCCc1ccc([C@@]2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1 2496583 CKPQNSLCGYXEDA-AREMUKBSSA-N 377.572 6.651 0 50 GKAA COc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 2846765 JYXOLCMDFCGOMB-UHFFFAOYSA-N 386.278 5.521 0 50 GKAA Cc1ccc([C@H](Nc2cccc(C(F)(F)F)c2)[P@]2(=O)OCC[C@@H](C)O2)cc1 2873388 IPQXNSMHILAWLJ-PJGWDPASSA-N 399.349 6.143 0 50 GKAA O=C(COc1ccc(-c2ccccc2)cc1)NC1CCCCCCCCCCC1 4037667 LRIDWTWULJYXPS-UHFFFAOYSA-N 393.571 6.522 0 50 GKAA CCOc1cc(CNCc2cccnc2)ccc1OCc1ccc(Cl)cc1 4413517 FHUKIEHOLLEDHY-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA Cc1cccc(NC2=C3C[C@H](C(C)(C)C)CC=C3N(c3cccc(C)c3)C2=O)c1 4623634 GZGBZCWDXPRDKO-LJQANCHMSA-N 386.539 6.356 0 50 GKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1 4747251 LJUDTXPEYPVAHO-KBOFPGSMSA-N 392.583 6.690 0 50 GKAA biogenic COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N([C@H]1CC[C@@H](C)C1)CC2 5033047 ISLQETMKIRTGFE-VVWXKSFDSA-N 385.935 5.493 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN(C)Cc1ccc(-n2cccn2)cc1 15065033 QAYGGNHIDCMNLJ-UHFFFAOYSA-N 392.890 5.121 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 16952256 GPXIDAWDPZQTOS-ULLWIETESA-N 384.648 7.597 0 50 GKAA Cc1scc(-c2nnc(S)n2Cc2ccc(Cl)cc2)c1-c1ccccc1 17081405 UTJLPJQHAGPNII-UHFFFAOYSA-N 397.956 5.972 0 50 GKAA Cc1ccccc1N1C(=O)C[C@H](c2cn(Cc3ccccc3)c3ccccc23)C1=O 100755027 INXZTBMRBZXPBX-OAQYLSRUSA-N 394.474 5.045 0 50 GKAA Cc1ccccc1C1(O)CCN(C(=O)Nc2ccccc2-c2ccccc2)CC1 170002053 HYJOQHPUTWWZOY-UHFFFAOYSA-N 386.495 5.178 0 50 GKAA Cc1csc(-c2ccc(NC(=O)N3CCC[C@@H](c4nc(C)cs4)C3)cc2)n1 170643975 KRYMUZBLRRJRNZ-MRXNPFEDSA-N 398.557 5.295 0 50 GKAA CC[C@H](C)N(Cc1ccccc1F)C(=O)c1cccc(-c2cnn(CC)c2)c1 299771889 XNXATWDRCKAWMC-KRWDZBQOSA-N 379.479 5.150 0 50 GKAA O=C(CC1c2ccccc2Oc2ccccc21)OCc1cccc2c1CCOC2 2325867088 KHHLMWAQOKNOCC-UHFFFAOYSA-N 386.447 5.130 0 50 GKAA COc1ccc(-c2c(C)nn(-c3c(Cl)cc(Cl)cc3Cl)c2N)cc1 1121388 FRILOARYSCXBBC-UHFFFAOYSA-N 382.678 5.399 0 50 GKAA Cc1ccc(C(=O)c2cccc(NC(=O)c3ccc(Br)o3)c2)cc1C 1136067 UMIUTMQRNFNMGQ-UHFFFAOYSA-N 398.256 5.142 0 50 GKAA COc1ccccc1NC(=O)CCC(=O)c1ccc(Oc2ccccc2)cc1 1144365 MLSGSYNJMVPQFK-UHFFFAOYSA-N 375.424 5.089 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccc(-c2nc3ccccc3o2)cc1 2843473 LIFYWSUHNGFCAC-UHFFFAOYSA-N 378.431 5.829 0 50 GKAA CCCCN(Cc1ccccc1)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 2893921 BDXDSYDTWXYXMR-UHFFFAOYSA-N 381.604 6.790 0 50 GKAA COc1ccc(-c2ccccc2)cc1NCc1ccc(F)c(Br)c1 2894006 FSPZZVSRJCSNGS-UHFFFAOYSA-N 386.264 5.876 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1[C@H](c2ccccc2)C1(Cl)Cl 2976640 PUZVWJPDHDZZNT-KBPBESRZSA-N 375.082 5.519 0 50 GKAA O=C(Nc1ccc(-c2nc3cccnc3o2)cc1)c1ccc(-c2ccccc2)cc1 2982231 BJIFZWQFOYZSOG-UHFFFAOYSA-N 391.430 5.809 0 50 GKAA Cc1nc([C@H](C)N(C)C(=O)c2ccc3nc(C4CCCCC4)oc3c2)c(C)s1 12111919 BFUYIHJBFUQXJJ-ZDUSSCGKSA-N 397.544 5.782 0 50 GKAA Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc4ncccc34)C2)cc1 20996273 DARQBUSRZOOLPP-NRFANRHFSA-N 382.511 5.313 0 50 GKAA CCCSc1ccccc1N1CCN(CCC[C@H](O)c2ccc(C)cc2)CC1 96026891 MZDFNTHUAJOEAM-QHCPKHFHSA-N 398.616 5.133 0 50 GKAA Cc1ccc2nc(Nc3cccc(Cl)c3Cl)nc(-c3ccccc3)c2c1 408525809 MSPIQICUFCKGBA-UHFFFAOYSA-N 380.278 6.656 0 50 GKAA Clc1cc(Br)cnc1N1CC2(CC=CC2)[C@H]1c1ccccc1 2325828320 DMXRYEVVNCJZPJ-MRXNPFEDSA-N 375.697 5.395 0 50 GKAA CC(=O)[C@H](C(=O)c1ccccc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 1178394 WYGFRXFLYCUKSU-FCHUYYIVSA-N 376.839 5.666 0 50 GKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1 1204000 UPOZHEPYKTXDHX-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Cc1ccc(S(=O)(=O)[C@@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 1441605 KSCXRDGSBXOCIM-OAQYLSRUSA-N 384.884 5.046 0 50 GKAA CCC(=O)Oc1ccc([C@H](CC)[C@@H](CC)c2ccc(OC(=O)CC)cc2)cc1 2169517 HZLYMVNJKHJFRO-VXKWHMMOSA-N 382.500 6.005 0 50 GKAA biogenic CCOc1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1 2856290 IEIXEOKPDODJID-UHFFFAOYSA-N 375.708 5.854 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1-c1ccc(Cl)cc1 2988506 GKKMGBUKXOBATN-UHFFFAOYSA-N 387.792 6.044 0 50 GKAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccccc1Br 4034008 QCHDAOCDXQSMBM-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA Fc1ccc(C2=NC(c3cccc(C(F)(F)F)c3)=Nc3ccccc3N2)cc1 8612982 DBJJNZBEJMGHDI-UHFFFAOYSA-N 383.348 5.795 0 50 GKAA aggregator Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCCC[C@@H]1c1nccn1C 11819099 ORAIISYBKYHHSH-JOCHJYFZSA-N 386.499 5.264 0 50 GKAA CCc1c(-c2nnc(SCc3cccc4ccccc34)n2CC)csc1C 17080459 VMTGURSQSLVAFG-UHFFFAOYSA-N 393.581 6.343 0 50 GKAA O=C(CC1c2ccccc2CCc2ccccc21)N1CCC[C@H]1c1nccs1 20854704 JKGOAWIXARDMLR-QFIPXVFZSA-N 388.536 5.127 0 50 GKAA COC(=O)c1ccc(F)c(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1 85210204 MPOOGJWTNXITSO-UHFFFAOYSA-N 379.387 5.028 0 50 GKAA in-vitro O=C(Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1)C1CCCCC1 263640043 USFCYPNJQJAOJZ-UHFFFAOYSA-N 389.830 5.396 0 50 GKAA Cc1cc(-c2ncccc2NC(=O)N2CCC[C@@H]2c2csc(C)n2)cs1 333771614 XZTMGOHBEKSRSQ-QGZVFWFLSA-N 384.530 5.252 0 50 GKAA Cc1ccc(-c2nc(O)c3c(-c4ccc(F)cc4)c(C)sc3n2)cc1Cl 1875303692 IUSALSUDXRLGKT-UHFFFAOYSA-N 384.863 6.140 0 50 GKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 1004629 PUQLSWSTSKIKJL-SNVBAGLBSA-N 397.327 5.339 0 50 GKAA C[C@@H](CC(=O)Nc1ccc(I)cc1)[C@H](C)c1ccccc1 1142925 GNSQQKWHXYPRFJ-KBPBESRZSA-N 393.268 5.060 0 50 GKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)nc1-c1ccc(C(C)C)cc1 2737963 WRLKXLRPWMGSRF-IAGOWNOFSA-N 386.517 5.071 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2779969 WGBUIZDKMVVUJO-CQSZACIVSA-N 380.315 6.305 0 50 GKAA CCCCCc1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1 2856735 BFOBESHVBUKUDU-UHFFFAOYSA-N 390.896 5.140 0 50 GKAA CC(=O)Oc1ccc(-c2cccc(C(=O)Nc3cccc4ccccc34)c2)cc1 2967472 KMIFTFBWDYSQRG-UHFFFAOYSA-N 381.431 5.684 0 50 GKAA COc1cc(C)ccc1OCCCOc1ccc(Br)cc1Cl 2991346 NLQJDHWJNSEXIQ-UHFFFAOYSA-N 385.685 5.267 0 50 GKAA Cc1ccc(N2CCN(c3ccc(C)cc3)C2c2cccc3ccccc23)cc1 3878399 JGKNANPVZJTSGN-UHFFFAOYSA-N 378.519 6.482 0 50 GKAA COCCOc1ccc(Cl)cc1NC(=O)c1sc2ccccc2c1Cl 4811040 MDHDNSKDXODPIS-UHFFFAOYSA-N 396.295 5.486 0 50 GKAA CCCCc1ccc(-c2csc3c2C(=O)N[C@@H](c2cn(CC)nc2C)N3)cc1 6890866 ZIQHGYTYVPNIFJ-HXUWFJFHSA-N 394.544 5.137 0 50 GKAA CCc1c(C)sc(NC(=S)Nc2ccccc2C(C)(C)C)c1C(=O)OC 17079786 LVCCFUQFVULSGS-UHFFFAOYSA-N 390.574 5.512 0 50 GKAA Cc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4C)c3ccccc23)cc1 84711138 VJZNUZOZNRBSPT-UHFFFAOYSA-N 379.467 5.544 0 50 GKAA O=C(Nc1cc(Cl)ccc1-c1nc(C2CC2)no1)C1CCC(F)(F)CC1 127564845 LAGROGJYEURSJK-UHFFFAOYSA-N 381.810 5.031 0 50 GKAA Cc1nc2sccn2c1-c1csc(Nc2ccc(Br)cc2)n1 948685 QCZIQVQGYSDYHN-UHFFFAOYSA-N 391.319 5.334 0 50 GKAA O=C(CSc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1 1088274 WJQALPFTOSYXCM-UHFFFAOYSA-N 394.493 5.084 0 50 GKAA COc1cccc([C@@H](C)NC(=O)c2sc3cccc(Cl)c3c2Cl)c1 1112010 XPUWEZAGHCBCFC-SNVBAGLBSA-N 380.296 5.708 0 50 GKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)CSc2ccccc2)c1C 1133016 TZAIIMMPYIZUMJ-UHFFFAOYSA-N 390.508 5.287 0 50 GKAA CC(C)c1ccc(C(=O)Nc2ccc(I)cc2Cl)cc1 1154015 RIDBAQXTCZVMHK-UHFFFAOYSA-N 399.659 5.320 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1 1176649 KZSOCMLFZMZZHV-UHFFFAOYSA-N 384.391 5.502 0 50 GKAA c1ccc(COc2ccccc2CNC(c2ccccc2)c2ccccc2)cc1 2177936 JJXFTIZNPAQTGB-UHFFFAOYSA-N 379.503 6.145 0 50 GKAA COc1cc2c(cc1NC(=O)CSc1ccc(C)cc1)oc1ccccc12 4722454 BMVOFCHZCWDERB-UHFFFAOYSA-N 377.465 5.634 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 4869030 AJSWDPCPHSPFEF-UHFFFAOYSA-N 385.423 5.055 0 50 GKAA COC(=O)c1sc2cc(NC(=S)N3C[C@H](C)C[C@@H](C)C3)ccc2c1Cl 6399119 VDMMYDFYACGEGR-GHMZBOCLSA-N 396.965 5.016 0 50 GKAA O=C(O)c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 7604026 IVAZKUUGZNOXTB-UHFFFAOYSA-N 376.033 5.033 0 50 GKAA O=C(Nc1ccccc1)Nc1nnc(C(c2ccccc2)c2ccccc2)s1 17058997 VTJHABSLAUUVHX-UHFFFAOYSA-N 386.480 5.362 0 50 GKAA FC(F)(F)c1ccc(-c2nc(-c3ccc(Br)cc3)cs2)cc1 66345378 HOEMWNULJPQTLA-UHFFFAOYSA-N 384.220 6.258 0 50 GKAA COc1ccc(C(=O)c2cn(CCCCCO)c3ccccc23)c2ccccc12 71746272 MCDCEPNRUDLEJP-UHFFFAOYSA-N 387.479 5.197 0 50 GKAA in-vitro CC(C)c1nc(CN(C)C(=O)Nc2ccc(OCc3ccco3)cc2)cs1 96137149 FYZSDSYGVFCIEJ-UHFFFAOYSA-N 385.489 5.102 0 50 GKAA Cc1cc(C(=O)N(c2ccccn2)C2CCCC2)nc(-c2ccc(Cl)cc2)n1 156911012 LIXBDEYDIAHESJ-UHFFFAOYSA-N 392.890 5.090 0 50 GKAA CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCc1cccc(OC)c1 1083679877 BMQBTHWVNBJSPS-ZDVGBALWSA-N 399.619 7.125 0 50 GKAA biogenic CCOc1ccc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)cc1 656249 SVBHDHQFXLSZIB-UHFFFAOYSA-N 382.463 5.861 0 50 GKAA COC(=O)c1ccccc1Oc1nc(-c2ccccc2)cc(-c2ccccc2)n1 1173959 DUNMGVUPJQDUCX-UHFFFAOYSA-N 382.419 5.390 0 50 GKAA c1ccc(CSc2ccccc2-c2ccccc2SCc2ccccc2)cc1 2173141 CSDWHELRRQDVNC-UHFFFAOYSA-N 398.596 7.938 0 50 GKAA Cc1cccc(-c2nc3cc(NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)c1 2220924 CVUDLGXJRPZMIC-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)c3ccccc3)ccc12 2995692 WCCLJZKWAOEJIY-UHFFFAOYSA-N 384.431 5.220 0 50 GKAA Cc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1 3964847 VYXLFPRLEWYYTI-FQEVSTJZSA-N 377.465 5.320 0 50 GKAA C[C@@H]1CC2=C(NC(=S)N[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1 4497933 PADDBNBWCSSZHO-HFLNFMGASA-N 382.479 5.251 0 50 GKAA Cc1cc(O[C@@H](C)C(=O)c2ccccc2)c2c(-c3ccccc3)cc(=O)oc2c1 5102168 UCTOZIGYZCXGFA-KRWDZBQOSA-N 384.431 5.419 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2F)cc1 6048166 ATVYIZLNFPIXMI-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA Fc1ccc(-c2nn(-c3ccc(Cl)cc3)c3c2cnc2ccc(F)cc23)cc1 8607018 VKSDSKKNAOCREU-UHFFFAOYSA-N 391.808 6.172 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 12276076 IARWOUGKXQDMNM-IFMALSPDSA-N 378.834 5.721 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)N[C@H]1CCCN(C2CCCCCC2)C1 12714870 IHMINOLINKNHKQ-HNNXBMFYSA-N 383.458 5.014 0 50 GKAA Cc1cc2oc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)c(C)c2cc1C 13690877 ZBRWJDYQLWRGSJ-UHFFFAOYSA-N 387.483 5.254 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43756688 NYOXRYYXRWJDKP-LDRZEREZSA-N 384.648 7.597 0 50 GKAA Cc1nn(C)c(Cl)c1-c1c(-c2ccccc2)ncn1[C@H](C)Cc1ccccn1 65394992 CDUXEBGLNNJXII-OAHLLOKOSA-N 391.906 5.111 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@]32C=C(O)CCC2)cc1 100671125 FVPAJTUVQGPZMX-IRLDBZIGSA-N 380.875 5.514 0 50 GKAA Brc1cccc(-c2cccc(-c3cccc(Br)c3)c2)c1 113282618 FGKHIPSLESGJNR-UHFFFAOYSA-N 388.102 6.546 0 50 GKAA O=NN1CCN(c2cccc3c2C[C@H](c2cccc4sccc24)S3)CC1 1875389667 XPPIMRCWLLAGSN-HXUWFJFHSA-N 381.526 5.094 0 50 GKAA COc1ccc(C)cc1NC(=O)Oc1cc(C)c(Cl)cc1Br 640878 VUVKYLNSUCMTBP-UHFFFAOYSA-N 384.657 5.339 0 50 GKAA Cc1ccc(N[C@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 825884 CNRPYCWHASQUNN-OAHLLOKOSA-N 387.694 5.030 0 50 GKAA O=C(c1cccc(COc2ccccc2Br)c1)N1CCCCCC1 998915 NMRCAOUHMPFGHE-UHFFFAOYSA-N 388.305 5.044 0 50 GKAA O=C(COc1ccccc1Cl)Nc1cc(Cl)ccc1Oc1ccccc1 1105955 PROJETZXIPDIPR-UHFFFAOYSA-N 388.250 5.803 0 50 GKAA CCOc1ccccc1C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1116216 MODYTSKTBVYVKC-UHFFFAOYSA-N 385.423 5.055 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 1226971 YMGBJKXQKMTLKZ-UHFFFAOYSA-N 386.495 5.797 0 50 GKAA CCCCOC(=O)c1cccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)c1 1787721 UGNVPFXBFNGXSL-UHFFFAOYSA-N 396.270 5.211 0 50 GKAA O=C1OC(c2ccccc2)=N/C1=C(\Sc1nc2ccccc2o1)c1ccccc1 2066701 LANVKGJNKCBSFG-VXPUYCOJSA-N 398.443 5.292 0 50 GKAA COc1cc(NC(=S)Nc2ccccc2Cc2ccccc2)cc(OC)c1 2856116 YNHDBYHOWCTEMB-UHFFFAOYSA-N 378.497 5.104 0 50 GKAA CCOc1ccc([C@@H](CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)cc1 2893116 ZIUJWCRFIDIZMO-JOCHJYFZSA-N 379.887 6.165 0 50 GKAA O=C(/C=C/c1sc2ccccc2c1Br)Nc1ccc(F)cc1F 4542798 ULRBZQDULVDJAN-BQYQJAHWSA-N 394.240 5.594 0 50 GKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCCC3)cc1 5046815 AORXPEWCYSAODF-UHFFFAOYSA-N 396.556 5.204 0 50 GKAA CC(C)n1cc(CN2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1 11813638 WCAYVWTXCIEJMQ-DEOSSOPVSA-N 387.527 5.226 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccco3)cc(C(F)(F)F)c12 20615649 BNABESZEPGMSCT-UHFFFAOYSA-N 391.780 5.720 0 50 GKAA CSc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 22078019 BNXOGEFXUVQPRS-HSZRJFAPSA-N 376.569 5.955 0 50 GKAA CC(=O)Nc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1 22078039 IGOFIECCQRWMJN-XMMPIXPASA-N 387.527 5.191 0 50 GKAA CC[C@@]1(CCCCCCCCCCCCCCC(=O)OC)OCC(C)(C)N1[O] 100078611 XVQIOHOXFFTSLD-QHCPKHFHSA-N 398.608 6.183 0 50 GKAA CC(=O)Nc1cc(NC(=O)/C=C(\C)C23CC4CC(CC(C4)C2)C3)c(F)cc1F 222168729 HHMYKFOIVJSRJE-KGVSQERTSA-N 388.458 5.024 0 50 GKAA O=C(NC1CCCCC1)[C@H](Sc1ccc2ccccc2n1)c1ccccc1 334162588 BJWKDVSJPDEQQX-JOCHJYFZSA-N 376.525 5.517 0 50 GKAA COc1ccc(-c2ccccc2)cc1CNc1cccc(COC(C)C)c1C 2325759385 BJUHDKWZGXYTFH-UHFFFAOYSA-N 375.512 6.208 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)C12CC(C)(C1)OC21CCC1 2325842828 JQYMFEBXSLTLNK-UHFFFAOYSA-N 376.500 5.037 0 50 GKAA Cn1c(CSc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21 854059 JZBQLWATWKZJOJ-UHFFFAOYSA-N 384.508 5.264 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cc(-c3cc(C)ccc3C)nc3ccccc23)cc1 1073770 WPTPUDAIIZGLKR-UHFFFAOYSA-N 394.474 5.974 0 50 GKAA CC(=O)N(C)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 1181632 YOLDJMVPGQGDDZ-JOCHJYFZSA-N 390.508 5.141 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(O)c(-c2nc3ccccc3s2)c1 1185391 PXMPNFPLRUEBIA-UHFFFAOYSA-N 394.883 5.504 0 50 GKAA Cc1c2occ(-c3ccc4c(c3)OCO4)c2cc2c(-c3ccccc3)cc(=O)oc12 2101515 RWRSSHJLZXPYCS-UHFFFAOYSA-N 396.398 5.910 0 50 GKAA biogenic Cc1oc(-c2ccc(Cl)cc2)cc1-c1nn2c(-c3ccoc3C)nnc2s1 2706911 LVZNXKZHGPQJMT-UHFFFAOYSA-N 396.859 5.643 0 50 GKAA O=C1CS[C@H](c2ccc(Cl)c(Cl)c2)N1CC12CC3CC(CC(C3)C1)C2 4012157 ZTMYAIXIZRSNCZ-SVXLOUQOSA-N 396.383 5.784 0 50 GKAA Brc1ccc(N2N=C(c3cccs3)C[C@H]2c2cccs2)cc1 4712877 PPATWOWGMYWYIP-HNNXBMFYSA-N 389.343 5.928 0 50 GKAA CC(C)(OC(=O)Nc1cccc2ccccc12)C(F)(F)[C@H](F)C(F)(F)F 5481350 REVZXCMXLVDDKI-ZDUSSCGKSA-N 379.300 5.703 0 50 GKAA C=C(OC(C)=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 8580712 WVWYUFYNHHQVFI-HITKPJKISA-N 398.543 5.494 0 50 GKAA CCc1cc(Br)ccc1NC(=O)Nc1ccccc1Br 13745989 MEZCJLDKUAHAIR-UHFFFAOYSA-N 398.098 5.418 0 50 GKAA Fc1cccc(Cl)c1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccnc1 20363049 ICJGTKNTFFFRET-HSZRJFAPSA-N 391.877 5.503 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cn1 253370777 VWKJCCARGYKAHQ-BFNOZBKHSA-N 382.592 5.690 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257350370 WSSZZUWWCXSGKJ-SCVXMBIFSA-N 386.664 7.677 0 50 GKAA O=c1c2ccccc2nc(SCc2ccccc2F)n1CCc1ccccc1 1129080 DBODCQHLZMKZNF-UHFFFAOYSA-N 390.483 5.071 0 50 GKAA O[C@@H](CSc1cccc2cccnc12)Cn1c2ccccc2c2ccccc21 1130814 DEQNKYFSFFAYMH-GOSISDBHSA-N 384.504 5.496 0 50 GKAA O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccccc1 1185825 LSDGPOOVAMAINX-UHFFFAOYSA-N 389.505 5.090 0 50 GKAA COc1ccc(C[C@@H](c2nc3ccccc3[nH]2)[C@H](C)c2nc3ccccc3[nH]2)cc1 1205652 CYYBFUSTFOYCEL-QFBILLFUSA-N 396.494 5.578 0 50 GKAA CCSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCC1)Cc1ccccc1-2 2179121 ZSYCKMHIYDELLN-UHFFFAOYSA-N 394.584 5.580 0 50 GKAA biogenic C[C@H]1C[C@H](N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)c2ccccc2N1 2279375 TVVUJDXOTKHZLJ-DFBJGRDBSA-N 398.550 6.576 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1)c1cccnc1 2864093 NRCPJZHSJBDYKY-UHFFFAOYSA-N 391.430 5.809 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2 2915895 BAZAGHRYZHBGOW-DNVCBOLYSA-N 382.533 5.308 0 50 GKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc1 4686744 SNTMBMNVHOYOQS-QGZVFWFLSA-N 395.499 5.124 0 50 GKAA CCCCn1c([C@H](Cc2ccccc2)n2nnc3ccccc32)cc2ccccc21 5310473 WCJXVQUGNBIWCT-SANMLTNESA-N 394.522 6.018 0 50 GKAA c1ccc(C[C@H](n2nnc3ccccc32)n2c3ccccc3c3ccccc32)cc1 5331696 XICDERXRENUQTD-SANMLTNESA-N 388.474 5.829 0 50 GKAA Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 25576816 QDQIMBMMYZDFDX-XNMGPUDCSA-N 390.486 6.391 0 50 GKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349546 OVZXSGDUHWBYCD-VNDJRSAQSA-N 388.636 7.015 0 50 GKAA CCn1ncc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 1857525033 WNRWZRXSDMQPIJ-XLWKYYPXSA-N 396.619 5.998 0 50 GKAA O=C(N1CCC(Cc2ccccc2)CC1)N(Cc1ccccc1)CC1CCC1 2325841796 GJJXXQDTRBSEKN-UHFFFAOYSA-N 376.544 5.363 0 50 GKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2)c1ccco1 1104464 KKLQCTDBRFBVAG-UHFFFAOYSA-N 380.469 5.115 0 50 GKAA O=c1oc2cc3occ(-c4ccc(Br)cc4)c3cc2c2c1CCC2 1123369 YKDNAISXUYUVDE-UHFFFAOYSA-N 381.225 5.457 0 50 GKAA O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccc(Br)cc2)o1 1158009 PJOKAGYLZLHOHJ-UHFFFAOYSA-N 378.172 5.240 0 50 GKAA CCOC(=O)c1c(NC(=O)C2(c3ccccc3)CCCC2)sc2c1CCCC2 2183486 AXJQDCOHNOFOTI-UHFFFAOYSA-N 397.540 5.254 0 50 GKAA O=c1c2c([nH]c(=S)n1C1CCCCC1)-c1ccccc1CC21CCCCC1 2590566 VOIUJICZPYHTHU-UHFFFAOYSA-N 380.557 5.836 0 50 GKAA C[C@H](Sc1ccc(Cl)cc1)[C@@H](Nc1ccccn1)n1nnc2ccccc21 2818002 NVLUTUJGFBVEMF-XOBRGWDASA-N 395.919 5.271 0 50 GKAA Cc1ccccc1C(=O)N[C@H](c1ccccc1)c1ccccc1Br 2846305 SFLFINUYEZWTIX-HXUWFJFHSA-N 380.285 5.277 0 50 GKAA CCc1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 2954747 DFJGKMVJZUCVQG-UHFFFAOYSA-N 384.888 5.289 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 2998802 MAIXCWDKEISKQJ-UHFFFAOYSA-N 390.664 5.923 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(O)cc1 3871503 IJBZOOZRAXHERC-DOFZRALJSA-N 395.587 7.476 0 50 GKAA aggregator,investigational O=c1oc2ccc(Cl)cc2c(-c2cnn(-c3ccccc3)c2)c1-c1ccccc1 4473188 CVQXLSJPTPZPQI-UHFFFAOYSA-N 398.849 5.966 0 50 GKAA biogenic,in-vitro O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc2ccccc2c1 4659200 IFFULFCOHKABIY-UHFFFAOYSA-N 380.658 5.818 0 50 GKAA CCc1ccc(OCC(=O)Nc2cc(Cl)ccc2OCc2ccccc2)cc1 4820742 BYNZLMMFBLCVNT-UHFFFAOYSA-N 395.886 5.499 0 50 GKAA Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccc(C)cn23)cc1 4921885 NVGSCEYOBSYCAW-UHFFFAOYSA-N 398.510 5.198 0 50 GKAA O=C(NCCC1=CCCCC1)[C@@H]1CC12CCN(Cc1cc3ccccc3o1)CC2 11870264 XXBVAEZMBZFPHC-QFIPXVFZSA-N 392.543 5.042 0 50 GKAA Cc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c1 14967100 NQCCSTDCPHVFMP-UHFFFAOYSA-N 380.542 5.345 0 50 GKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(Br)cnc21 201347985 ACMOJQQTZKUVNX-UHFFFAOYSA-N 387.825 6.476 0 50 GKAA CC(C)[C@H](C)/C=C\[C@H](C)[C@@H]1CCC2=C3C=C[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@]21C 257347457 IESQYBPJTJOIEI-CWUHTOOYSA-N 378.644 7.970 0 50 GKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccccc4)ccc3c2=O)c1 948940 RAOXZFDNJIZJAH-UHFFFAOYSA-N 386.403 5.421 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4ccccc4)cc3n2)cc1OC 1040254 BNAZAMMTBPPLGI-UHFFFAOYSA-N 399.372 5.099 0 50 GKAA Cc1ccc(C)c(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)c1 1116052 XYCPBHSLDCGKLJ-UHFFFAOYSA-N 380.241 5.020 0 50 GKAA O=C(C=C(c1ccccc1)c1ccccc1)NCC1(c2ccccc2)CCCC1 2313606 XNUCRLHNRAATLI-UHFFFAOYSA-N 381.519 5.747 0 50 GKAA COc1cc(C=O)ccc1OCCCOc1ccc(C(C)(C)C)cc1Cl 2983979 UVFDZNIKIQYBPE-UHFFFAOYSA-N 376.880 5.307 0 50 GKAA CC[C@H](C(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C)c1ccccc1 4663436 GLNVZQXUYKDTJH-APTRMMRNSA-N 384.523 6.159 0 50 GKAA CC(=O)Oc1ccc(-c2csc(Nc3ccccc3Br)n2)cc1 5063862 IKSLKTOJGBSHQG-UHFFFAOYSA-N 389.274 5.242 0 50 GKAA CC[C@H]1CCc2sc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2C1 6489696 XHGGSANLUPWOSC-KRWDZBQOSA-N 391.536 6.094 0 50 GKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCc1ccc(O)cc1 95215367 JTSNNDBVDQFVEG-HZJYTTRNSA-N 399.619 6.864 0 50 GKAA in-vitro O=C(NC1C2CC3CC(C2)CC1C3)c1cccc2c(Br)cccc12 665038 RWOQYWSEGRDVPJ-UHFFFAOYSA-N 384.317 5.157 0 50 GKAA O=C(Nc1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 754670 DLFJUFGBUQONDX-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1ccc(S(=O)(=O)[C@H](C(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 1441604 KSCXRDGSBXOCIM-NRFANRHFSA-N 384.884 5.046 0 50 GKAA c1ccc(-c2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1 1781763 LBWKOUMATCCVLZ-UHFFFAOYSA-N 388.430 5.872 0 50 GKAA c1ccc(Cc2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc1 3267619 AFULXONYHNHFGI-UHFFFAOYSA-N 394.499 6.741 0 50 GKAA COc1cc2c(cc1NC(=O)[C@H](C)Oc1ccccc1C)oc1ccccc12 4833806 OGSGNKQYDLFLKB-HNNXBMFYSA-N 375.424 5.309 0 50 GKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccccn1 20918674 XZSIHFATLFRFAS-VWLOTQADSA-N 383.495 5.109 0 50 GKAA CCC(C)(C)OCCC[C@@]1(O)c2ccccc2Sc2ccc(Cl)cc21 44122754 RPSIKKZCODIWEH-OAQYLSRUSA-N 376.949 6.026 0 50 GKAA CCc1ccc(Nc2nnc(-c3nc(-c4ccc(Cl)cc4)oc3N)s2)cc1 1857799245 SQLFJDUNTGMQHE-UHFFFAOYSA-N 397.891 5.402 0 50 GKAA Cn1c(C(=O)O[C@@H]2CCC[C@@H]2Cc2ccc(Cl)cc2)ccc1-c1ccccc1 1875343430 IMKUQKNUIUFYRM-AUSIDOKSSA-N 393.914 5.914 0 50 GKAA Cc1ccc(Oc2ccc(CNC(=O)c3cc(-c4ccccc4)on3)cc2)cc1C 2050025071 RBLACKPBNITNOW-UHFFFAOYSA-N 398.462 5.681 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1 817483 ZRNBSQRFPVTFQL-UHFFFAOYSA-N 395.418 5.304 0 50 GKAA C[C@]12C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1180793 HCAGGONZRHMCBA-BBLPBDBVSA-N 399.877 5.127 0 50 GKAA FC(F)(F)c1cccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1 2147361 OFWYHWURMHRGHW-UHFFFAOYSA-N 388.414 6.307 0 50 GKAA O=c1oc2cc(OCc3ccc(Br)cc3)ccc2c2c1CCCC2 4159044 JYUFNIJVSBVDIF-UHFFFAOYSA-N 385.257 5.013 0 50 GKAA COC(=O)c1ccc(Oc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1 4700928 OTJAZWAREIYWKA-LFIBNONCSA-N 382.419 5.379 0 50 GKAA Cc1cccc(-n2cc(CN(C)Cc3ccccn3)c(-c3cccc(F)c3)n2)c1 15069431 HTMAOSMAQURJPS-UHFFFAOYSA-N 386.474 5.014 0 50 GKAA C[C@@H]1C[C@H](N2CSC(=S)N([C@@H]3C[C@@H](C)CC(C)(C)C3)C2)CC(C)(C)C1 16997844 ODNFMXWLLCNLGE-ZJPYXAASSA-N 382.683 5.967 0 50 GKAA O=C(Nc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 19761360 MRLAGAZWHNUUGA-UHFFFAOYSA-N 376.887 5.151 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)s1 20605380 LWNCAGIWPPCDDI-UHFFFAOYSA-N 391.393 5.869 0 50 GKAA CC[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 71769545 XKJROQIFLGXWEY-LMDOITEXSA-N 398.719 8.888 0 50 GKAA Cc1ccccc1[C@@H](n1cc[n+]([C@H](c2ccccc2C)C(C)(C)C)c1)C(C)(C)C 86012704 SDCRMMWSBVVDPG-JWQCQUIFSA-N 389.607 6.663 0 50 GKAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(NC(C)=O)s2)cc1OC 1775965041 RTBRPJDETWDOBL-UHFFFAOYSA-N 388.876 5.106 0 50 GKAA Clc1ccccc1Oc1cc(-c2noc(-c3sccc3C3CC3)n2)ccn1 1875335778 GUODGDAHUXOMQU-UHFFFAOYSA-N 395.871 6.183 0 50 GKAA Cc1sc(NC(=S)NC(=O)c2ccccc2)nc1-c1ccc(C(C)C)cc1 654335 GHHZQXMFDSOMGQ-UHFFFAOYSA-N 395.553 5.369 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1 991650 GEKMGXOSWJZGLZ-SFTDATJTSA-N 393.483 5.382 0 50 GKAA Fc1ccc(Cn2c(COc3cccc4ccccc34)nc3ccccc32)cc1 1072843 MUBQCJSAPLHTJN-UHFFFAOYSA-N 382.438 5.956 0 50 GKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)NCc3cccc(Cl)c3)c2c1 1073999 MWOIYPBNGOEVPC-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA C[P@@](=O)(Nc1cccc(Br)c1)Oc1cccc(Cl)c1Cl 1230869 XOUJKYLCMPEUOS-FQEVSTJZSA-N 395.020 6.070 0 50 GKAA O=C(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCCCCC1 1392181 GNMIOCNCIQOTBK-UHFFFAOYSA-N 382.813 5.365 0 50 GKAA Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 1461214 FINYNTFFMMSJNJ-HNNXBMFYSA-N 385.891 5.379 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2F)sc(C)c1-c1ccccc1 1803406 VXHBDLBFBBDISH-UHFFFAOYSA-N 383.444 5.292 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Cl)c1 2987263 APUKYKPMBYZSOP-HRAATJIYSA-N 391.902 6.324 0 50 GKAA O=C(c1ccoc1)n1c(-c2ccccc2)cs/c1=N\c1ccc(F)cc1F 4567250 MJJFZHPJPALXNX-ATJXCDBQSA-N 382.391 5.009 0 50 GKAA CCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1 5432303 CGLMMUNUGSJUJK-UHFFFAOYSA-N 376.485 5.241 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccccc3)C[C@H]21 5676400 XUADVRZGBOSBDR-OFNKIYASSA-N 390.870 5.591 0 50 GKAA COc1ccc([C@@H]2[C@@H]3C(c4ccc(Cl)cc4)=N[C@@H](c4ccc(F)cc4)N32)cc1 34848407 ASWVDDFSQPDGNE-UXWJYDTRSA-N 392.861 5.415 0 50 GKAA Cc1ccc(COc2ccc(/C=C/c3cc(O)nc(-c4ccncc4)n3)cc2)cc1 253630334 CWBZFQQMXUXKFT-RMKNXTFCSA-N 395.462 5.302 0 50 GKAA CC1(C)c2ccccc2CCN1C(=O)CCSc1nc2ccccc2s1 2325822887 USJSVLSBGWOLAD-UHFFFAOYSA-N 382.554 5.099 0 50 GKAA COC(=O)c1ccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)cc1 628274 SUNDZELKIRWUGW-UHFFFAOYSA-N 376.437 5.246 0 50 GKAA Cc1c(C(=O)N2CCc3ccccc32)c(-c2ccccc2)nn1-c1ccccc1 751994 DMSOEMHSXLRLEW-UHFFFAOYSA-N 379.463 5.051 0 50 GKAA Cc1ccc(-n2c(SCc3ccc(F)cc3)nnc2-c2ccncc2)cc1 1088253 KDDZQVXMCZASAI-UHFFFAOYSA-N 376.460 5.069 0 50 GKAA CC(C)(C)c1ccc(C(=O)N2CCC(C(=O)Nc3ccccc3Cl)CC2)cc1 1128451 MECSDQMXBRIYRT-UHFFFAOYSA-N 398.934 5.128 0 50 GKAA Cc1ccc(-c2noc(COc3ccc(Br)cc3Cl)n2)cc1 1168962 DOCXXSNKHADPHS-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA CCCc1ccc(-c2cc(C(=O)Nc3c(C)cccc3C)c3ccccc3n2)cc1 2091172 KZPLRUWAJOVLPI-UHFFFAOYSA-N 394.518 6.723 0 50 GKAA O=C(C[C@@H](Nc1cccc(Br)c1)c1ccccc1)c1ccc(F)cc1 2877539 PISBZNCDFULQIO-HXUWFJFHSA-N 398.275 6.014 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(nc3ccccc32)N1 4742044 OZGZDEOGMTZXBQ-JOCHJYFZSA-N 398.441 5.103 0 50 GKAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@@H]1CCCN(C2CCSCC2)C1 14958712 VOZJVNCMLYMYDY-LJQANCHMSA-N 398.547 5.039 0 50 GKAA COc1ccccc1[C@H](c1ccccn1)[C@](C)(O)c1ccc(Cl)cc1Cl 71767202 YGKHPCYFXJLQFE-NHCUHLMSSA-N 388.294 5.437 0 50 GKAA FC(F)(F)c1cnc(-c2nccc(Oc3ccccc3Cl)n2)c(Cl)c1 261495009 GWGLYVJFUGRJFD-UHFFFAOYSA-N 386.160 5.657 0 50 GKAA C[C@@H](c1ccccc1)c1ccc(OCc2cccc(CN3CCOCC3)c2)cc1 1775988352 QYCODOVALGEBKZ-NRFANRHFSA-N 387.523 5.250 0 50 GKAA c1ccc(-c2csc3nc(C4CC4)nc(NC[C@]4(C5CC5)CCNC4)c23)cc1 1875339149 BAQGSADZBDMKIF-QHCPKHFHSA-N 390.556 5.037 0 50 GKAA Cc1c(Br)cccc1NC(=O)c1csc(C2CCCCC2)c1 2325839758 DJVVIQDRNDXDHO-UHFFFAOYSA-N 378.335 6.119 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC[C@](C)(C(=O)O)C3(C)C)cc2)c1C 629871 DJSQHDSOHDWBAC-NTKDMRAZSA-N 395.499 5.561 0 50 GKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1cccs1 651324 NZAKCCPSLUORPK-UHFFFAOYSA-N 375.565 6.163 0 50 GKAA O=C(COc1ccc(Br)cc1)Nc1ccc(Nc2ccccc2)cc1 1216876 RAUDRKDWZDKDNA-UHFFFAOYSA-N 397.272 5.210 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCCCc3ccccc3)c3ccccc3n2)s1 2736599 UUGAXNORULNNCK-UHFFFAOYSA-N 386.520 5.634 0 50 GKAA Cc1cc(F)ccc1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C 2749271 XOVFVGYYBLHICD-UHFFFAOYSA-N 385.442 5.548 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nc2c1 2811339 AEORMJSEECHUHL-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(Br)ccc1Cl 2970479 OAHIKYZVTLMZTA-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA CCSc1nnc2c(n1)O[C@@H](c1c(C)cc(C)cc1C)Nc1ccccc1-2 2978346 YFRMUHSYVDVRSA-IBGZPJMESA-N 378.501 5.079 0 50 GKAA COc1cc(C)ccc1OCCCOc1c(C)cc(C)cc1Br 2986921 XZJKJSMFXFITTC-UHFFFAOYSA-N 379.294 5.231 0 50 GKAA O=c1oc2cc(OCc3cccc4ccccc34)c(Cl)cc2c2c1CCC2 2995428 JXVFPLOYDHOGOZ-UHFFFAOYSA-N 376.839 5.667 0 50 GKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1 2996825 SKRPPWZZMOAMDO-UHFFFAOYSA-N 385.813 5.674 0 50 GKAA Cc1cc(OCc2ccc(Cl)c(Cl)c2)c2c3c(c(=O)oc2c1)CCC3 4746079 MFTKXNTXUZKPSV-UHFFFAOYSA-N 375.251 5.476 0 50 GKAA O=C(Nc1nnc(Cc2ccccc2F)s1)Nc1ccc(Cl)cc1Cl 9043374 RMDUAIWFQPVUIR-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(C)cc3Cl)c2C)c1 13331656 LEQFCVLDVJNHSD-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA Cc1ccc(C(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19842188 IIHVCYVBEBZSOS-UHFFFAOYSA-N 386.564 5.078 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(-c4ccc(F)cc4)nc32)cc1 20605408 XXAGOBHMHRUXDD-UHFFFAOYSA-N 399.391 5.921 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1 100666075 ARGSURHVYVGVOO-FPOVZHCZSA-N 379.822 5.116 0 50 GKAA O=C(N[C@@H]1CCCc2c1[nH]c1ccccc21)N[C@@H]1CCCc2c1[nH]c1ccccc21 334161023 RKLDSPKLMDLEQN-FGZHOGPDSA-N 398.510 5.403 0 50 GKAA O=Cc1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1 1171580 FOCVCZXCEBFAPV-UHFFFAOYSA-N 375.649 5.647 0 50 GKAA O=C(Nc1ccc(Br)cc1F)C1c2ccccc2Oc2ccccc21 1188499 IVASUCWHFVFOJK-UHFFFAOYSA-N 398.231 5.465 0 50 GKAA O=C(Nc1ccc([C@@H]2CC2(Cl)Cl)cc1)c1ccccc1Br 1443175 SYWJJBWMPBTMHE-ZDUSSCGKSA-N 385.088 5.363 0 50 GKAA O=c1oc(-c2ccc(-c3ccccc3)cc2)nc2scc(-c3ccccc3)c12 2277633 YFPRGIVAZWEOLV-UHFFFAOYSA-N 381.456 6.251 0 50 GKAA Cc1cccc(Cc2cnc(NC(=O)C(c3ccccc3)c3ccccc3)s2)c1 2669179 QBELFQXEQVIBDF-UHFFFAOYSA-N 398.531 5.813 0 50 GKAA Cc1cc(OCc2ccc(C(=O)Nc3ccc(Cl)cc3)o2)ccc1Cl 2761488 HOSZGPOKCJORJX-UHFFFAOYSA-N 376.239 5.726 0 50 GKAA Cc1ccc(NC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1Cl 2767061 BJHGGXOZLWLGRL-UHFFFAOYSA-N 389.776 5.318 0 50 GKAA Cc1cccc(C)c1NC(=O)COc1ccc2cc(-c3ccccc3)c(=O)oc2c1 2874685 PHGDRVGGRLQKQV-UHFFFAOYSA-N 399.446 5.094 0 50 GKAA COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)NCCc1ccccc1 4727985 YEOGDHRIHZXTNC-UHFFFAOYSA-N 389.539 5.136 0 50 GKAA CCOC(=O)c1cnc(SC)nc1Oc1cc(Cl)c(Cl)cc1Cl 5953290 CULARPQYKLXYEO-UHFFFAOYSA-N 393.679 5.128 0 50 GKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(C)c(Cl)c3)c2C)c1 13331435 MGVFAYUGBKWVTI-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccccc3)s2)c1 13548946 OPWTVKFFBZXYAL-UHFFFAOYSA-N 382.489 5.193 0 50 GKAA O=C(c1cc2ccccc2o1)c1coc2ccc(OC/C=C/c3ccccc3)cc12 170622176 WNYVFXHSZQCYTB-RMKNXTFCSA-N 394.426 6.502 0 50 GKAA Clc1ccc2[nH]c(-c3nc(Cc4ccc(Cl)nc4)no3)c(Cl)c2c1 1775986988 KJSKBYOGVCYKBH-UHFFFAOYSA-N 379.634 5.164 0 50 GKAA Cc1cc(C)cc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1 939392 AZPZLQSDWMXPHY-UHFFFAOYSA-N 392.451 5.688 0 50 GKAA CC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccc(Br)cc2)C1(C)C 1137374 BCEDLRVDXGOYOM-OALUTQOASA-N 388.305 5.555 0 50 GKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 1146070 RYIBAVWRWLPSOI-VGOFMYFVSA-N 383.451 5.665 0 50 GKAA CCc1cc2c(SCC(=O)c3cc(Cl)sc3Cl)ncnc2s1 1162457 DURTYFXPEUXVTC-UHFFFAOYSA-N 389.354 5.597 0 50 GKAA CCCc1sc(NC(=O)c2cccc(F)c2)nc1-c1ccc(OCC)cc1 1176698 UPFZAOYAAKLAEB-UHFFFAOYSA-N 384.476 5.553 0 50 GKAA O=C(Nc1ccc(-c2cn3ccccc3n2)cc1)c1cccc(Br)c1 1212939 ZJALJROLFMIZPP-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 1218262 LXLPWGFQCQOXQB-UHFFFAOYSA-N 394.312 5.401 0 50 GKAA CCOC(=O)c1c2ccc(OCc3cccc(Cl)c3)cc2n2ccccc12 1394221 LXQKESLMLCHYBB-UHFFFAOYSA-N 379.843 5.502 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1cccc(N)c1)c1cccc(N)c1 2293248 HCQRKFMNRVNFMM-LJQANCHMSA-N 377.425 5.005 0 50 GKAA O=C1c2ccccc2-c2ccc(Br)c3ccc(-c4ccccc4)c1c23 4829260 NYAOSMDSCSUPEC-UHFFFAOYSA-N 385.260 6.481 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2cccnc2)n1-c1c(Cl)cccc1Cl 4954654 WXPVSQHGXDNBMN-ZHACJKMWSA-N 394.261 5.258 0 50 GKAA CC(C)=CCC[C@@H](C)CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1 12571734 KIEJMXQYTIUZKW-HXUWFJFHSA-N 394.563 5.155 0 50 GKAA CCn1c(SCc2cccc(F)c2)nnc1-c1ccc(Cl)cc1Cl 13325759 CXFUGDRNHYRIOF-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)Cc1ccccc1 13633560 KLOBRRLODJPCDR-XDZXDJIYSA-N 385.551 5.708 0 50 GKAA O=C(Nc1ccccc1Br)N1CCCCC[C@@H]1c1cccs1 15867033 PBDASAZDPFQDFR-OAHLLOKOSA-N 379.323 5.660 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21 20604010 QKXGYHMRHPBUED-MRVPVSSYSA-N 385.436 5.172 0 50 GKAA CCOP(=O)(CCCCCCCCP(=O)(OCC)OCC)OCC 38594926 BEWTYNZLBMSWOS-UHFFFAOYSA-N 386.406 5.859 0 50 GKAA Cc1ccc(-c2noc([C@@H]3CCO[C@H]3c3ccc(Cl)c(F)c3)n2)cc1F 170606717 QJCNJDJOCAIMIT-DYVFJYSZSA-N 376.790 5.222 0 50 GKAA COc1cc(/C=C/C(=O)Nc2ccccc2F)ccc1OCc1ccccc1 953815 BILSJANKXPJAJO-WYMLVPIESA-N 377.415 5.065 0 50 GKAA O=C1C[C@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 1114756 QNPNFPQGRFYKOX-KRWDZBQOSA-N 391.854 5.255 0 50 GKAA COc1ccc(OC)c(NC(=O)c2sc3cccc(Cl)c3c2Cl)c1 1135740 MZZJWJURWFKEFR-UHFFFAOYSA-N 382.268 5.478 0 50 GKAA COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)cc1 1210174 ZTZBZHKNKRKGBS-UHFFFAOYSA-N 388.423 5.078 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@@H](C)C3)c3cc(C)ccc3n2)cc1 1459188 DDKPNPQXUYRBJK-ROUUACIJSA-N 388.511 5.022 0 50 GKAA CC(C)(c1ccccc1)c1ccc(OCC(=O)Nc2ccccc2Cl)cc1 1768779 CUTLXSNGAGFVCQ-UHFFFAOYSA-N 379.887 5.683 0 50 GKAA COc1ccc(OCCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1778298 HSEBBIHZZKHXEB-UHFFFAOYSA-N 387.785 5.165 0 50 GKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 1850377 RLLPVAHGXHCWKJ-IEBWSBKVSA-N 391.294 6.113 0 50 GKAA biogenic,fda Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 2065226 AYHGAQGOMUQMTR-UHFFFAOYSA-N 388.268 5.635 0 50 GKAA in-vitro CCOc1ccc(CNC(=S)Nc2ccc([C@H](C)CC)cc2)cc1OCC 2858062 UFJHDGIRXHPINI-MRXNPFEDSA-N 386.561 5.484 0 50 GKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)Nc2cccc3ccccc23)c1 2870243 OKDVSWSYMRTCRM-UHFFFAOYSA-N 395.462 6.045 0 50 GKAA OC(CSc1ccc(Br)cc1)(c1ccccc1)c1ccccc1 3128200 UZARFOHRHVNQSJ-UHFFFAOYSA-N 385.326 5.477 0 50 GKAA Cc1cccc(C(=O)N[C@@H](Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 4831796 RZSHMCCURKFJNN-OAHLLOKOSA-N 392.113 5.187 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 13783747 AHWOEMBXZXGDBQ-JQDKMYNHSA-N 396.659 7.619 0 50 GKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1OC 22077999 UXPROVIXPHTLDY-QFIPXVFZSA-N 390.527 5.250 0 50 GKAA CCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)[C@@H]1CCOC(C)(C)C1 96140377 XOJBEOGALGDBED-CYBMUJFWSA-N 376.444 5.110 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@H]3CC[C@]21C 257348362 DWWLKKOAXHJOTL-PDMXVVCBSA-N 380.660 8.216 0 50 GKAA Cn1cc([C@H]2c3ccccc3C(=O)N2Cc2c[nH]c3ccccc23)c2ccccc21 334163085 LCPQBNYQJPVFTM-RUZDIDTESA-N 391.474 5.405 0 50 GKAA CC[C@H](SC1=NCCS1)C(=O)N1c2ccccc2Sc2ccccc21 707670 BNTQUPHENWOUKA-HNNXBMFYSA-N 386.567 5.431 0 50 GKAA COc1ccc(CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 1058121 OHMKCDWHVDVIPJ-UHFFFAOYSA-N 391.471 5.374 0 50 GKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)cc1 1143464 MWNJFJQYICRELP-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)cc4Cl)ccc3o2)cc1 1156816 WIJAYQPDUQHVHQ-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(COc3cc(C)ccc3C(C)C)s2)cc1 2357658 PATYYNMORNLFGV-UHFFFAOYSA-N 396.516 5.501 0 50 GKAA CCOc1cccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2C)c1 2811340 UGKDWWPSYPOXGA-UHFFFAOYSA-N 388.492 5.923 0 50 GKAA O=C(CC1c2ccccc2Oc2ccccc21)NCCOc1ccccc1Cl 2997949 XPHLQEOCTNAWCH-UHFFFAOYSA-N 393.870 5.163 0 50 GKAA COc1cccc2c1OC1(CCCCC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 4146205 MEHSIEASXOREMU-IBGZPJMESA-N 382.891 5.553 0 50 GKAA C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 4545807 MQPGZTQJCFSVRX-KRWDZBQOSA-N 396.556 5.010 0 50 GKAA O=C(Nc1ccccc1Br)N1CCCCC[C@H]1c1cccs1 15867034 PBDASAZDPFQDFR-HNNXBMFYSA-N 379.323 5.660 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21 20603554 OZTRGTOWULTHNE-SNVBAGLBSA-N 391.443 5.038 0 50 GKAA CCN(C(=O)c1c(C)c(-c2cnn(C(C)C)c2)nc2ccc(C)cc12)C(C)C 63845973 BIIARNWLJLLLPC-UHFFFAOYSA-N 378.520 5.167 0 50 GKAA O=C1C[C@H](c2ccc(O)cc2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 263588764 YCISZHMDMKGNBR-LJQANCHMSA-N 386.426 5.008 0 50 GKAA Cc1ccc([C@H](CC(=O)c2ccc(Br)cc2)[C@@H]2CCCCC2=O)cc1 624350 IARYZFYJKFMXML-PMACEKPBSA-N 399.328 5.873 0 50 GKAA S=C(Nc1ccccc1)Nc1ccc(Br)c(Br)c1 641352 GCLOVZHBJSXWPL-UHFFFAOYSA-N 386.112 5.021 0 50 GKAA Cc1cc(OCC(=O)Nc2cc(Cl)ccc2Cl)ccc1Br 756477 ZDNSZVCXIQLFRJ-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCC1)Cc1ccccc1-2 1816687 SANCMSOECGXLPY-UHFFFAOYSA-N 380.557 5.505 0 50 GKAA biogenic CCc1cccc(CC)c1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2740231 RNULQRGINILWBX-HSZRJFAPSA-N 375.537 6.284 0 50 GKAA CC(C)(C)c1ccc(OCc2ccc(C(=O)NC3CCCCCC3)cc2)cc1 2750493 QAKUWLRYPLVZCW-UHFFFAOYSA-N 379.544 6.016 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1Br 2786672 RRCGGJFDGRXQBX-UHFFFAOYSA-N 390.590 5.139 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 2997647 PKSKATDDLUCJDY-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA COc1ccc(NC(=O)CCc2ccc(-c3ccc(Cl)cc3)o2)c(OC)c1 4541803 RXQXVTNBBNUVPR-UHFFFAOYSA-N 385.847 5.189 0 50 GKAA CCCCC/C=C\C/C(C)=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)CO 27644436 JCONWSQYBSNZFE-DHZOFJBDSA-N 375.597 6.019 0 50 GKAA in-vitro Cc1cc(C)c(-n2ccnc2P(C2CCCCC2)C2CCCCC2)c(C)c1 45074621 ZRVANNJGPCSNAH-UHFFFAOYSA-N 382.532 6.570 0 50 GKAA COc1cccc(F)c1-c1c(-c2ccccc2)ncn1C[C@H](O)c1ccccc1 65409473 BQZCJLBYBWGHHQ-FQEVSTJZSA-N 388.442 5.098 0 50 GKAA FC(F)(F)[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3Cl)o2)CCO1 71777149 XIVVBISVIMWUEV-AWEZNQCLSA-N 380.193 5.017 0 50 GKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5ccc(C(=O)O)cc5)(C4)C2)C3)cc1 100318525 LIEDTGTYSQGVBE-LYBIEXDWSA-N 389.495 5.170 0 50 GKAA 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]2C(C)(C)O)C1 257350136 UZEXBXSWRSSIFN-SIEHIEJTSA-N 376.581 5.348 0 50 GKAA O=C(CC1[C@@H]2C[C@@H]3C(CC(=O)c4ccccc4)[C@H]4C[C@@H]1[C@H]1[C@H]2[C@H]3[C@@H]14)c1ccccc1 257358249 SKBYWRUEZUKRPL-KDPMXBFKSA-N 396.530 5.543 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N(C)C)cc1 898087 CEAJSLWTBKUCLR-UHFFFAOYSA-N 390.270 5.275 0 50 GKAA CCOC(=O)c1c(-c2ccc(CC)cc2)csc1NC(=O)c1cccs1 937344 PIFIBTIRBDWEGP-UHFFFAOYSA-N 385.510 5.468 0 50 GKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)C1CCCCC1 950710 WVMWOZJHRJWHGL-UHFFFAOYSA-N 398.842 5.724 0 50 GKAA COc1cccc2cc(-c3csc(Nc4ccccc4Cl)n3)c(=O)oc12 1183926 SUFPOSBIXCPYMV-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA CCC[C@]1(O)C[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H]1C 2322036 JNMBOTCAWAEZQM-MGNXDGSBSA-N 378.343 5.936 0 50 GKAA CN(Cc1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1C(=O)c1ccccc1 2849244 SGDGGXGHFALSDJ-UHFFFAOYSA-N 385.507 5.487 0 50 GKAA COc1ccccc1OCC(=O)Nc1cc(Cl)ccc1Oc1ccccc1 2855912 GIUUBBNBSJSFNI-UHFFFAOYSA-N 383.831 5.158 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NC3CCC(C)CC3)cc(-c3ccncc3)nc12 2867612 VNIDWCLEBLKHRD-UHFFFAOYSA-N 393.918 5.567 0 50 GKAA O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1 4612962 YBLBHSSRHHJKEK-UHFFFAOYSA-N 393.442 5.050 0 50 GKAA O=C(Nc1cccc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)c1)[C@@H]1C[C@@H]1c1ccccc1 6340548 XRLPIGVOYUNFSX-UEQSERJNSA-N 396.490 5.171 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3CCC(C)CC3)c3cc(Cl)ccc3n2)s1 6846749 VSPBSKREGOZSTQ-UHFFFAOYSA-N 384.932 5.797 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3cccc(C)c3)s2)cc1 17044531 YKXCJKDMFLDNIZ-UHFFFAOYSA-N 384.530 5.232 0 50 GKAA Cc1nc(NC(=O)CC(c2ccccc2)c2ccccc2)sc1-c1ccccc1 17081577 SZEXXEVAFJPHQA-UHFFFAOYSA-N 398.531 6.279 0 50 GKAA CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 83436405 IZTZLYGDXPHVQF-UHFFFAOYSA-N 382.500 5.807 0 50 GKAA in-vitro CC1=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]4C(=O)c3ccc(F)cc3)[C@]2(C)CC1 257347857 WNGRBEAUTJGOIR-PMXDAZRTSA-N 380.547 6.978 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC[C@](C)(CCC(=O)O)[C@H]3CC[C@@]12C 257350375 WWVQLMQJZZQLPX-NZEFYGETSA-N 390.652 7.563 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCC[C@H]1c1nc2ccccc2[nH]1 479985578 UVTHQJGMUHEVNY-QFIPXVFZSA-N 398.466 5.724 0 50 GKAA CC[C@@H](C)C(=O)Nc1cccc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)c1 952872431 PZGJSKHGKLOONV-OAHLLOKOSA-N 384.907 5.129 0 50 GKAA Cc1cc(F)c(Br)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840820 RZVFBEBIIHFUQZ-UHFFFAOYSA-N 396.325 6.258 0 50 GKAA Cc1cc(N2C(=O)c3ccccc3N[C@@H]2c2ccccc2)ccc1Br 634890 LYRUZEVWVPEXMU-FQEVSTJZSA-N 393.284 5.529 0 50 GKAA Cc1ccc(C(=O)Nc2scc(-c3ccccc3)c2C(=O)N2CCCC2)cc1 937718 IFCHEKXSHKRRQW-UHFFFAOYSA-N 390.508 5.212 0 50 GKAA C[C@H](Oc1cccc(Cl)c1)c1nc(-c2ccc(Br)cc2)no1 1141147 GIKLYGRTIRAQIN-JTQLQIEISA-N 379.641 5.293 0 50 GKAA COc1cccc(OC)c1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 1142322 RCPWJIQVGCAJLA-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA CC(C)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccccc3)cs2)cc1 1175739 OSFJWLUFMVCVHC-UHFFFAOYSA-N 381.526 5.060 0 50 GKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c([C@H](O)c3ccccc3)sc2n1 1427968 MBGJOFWFLJNTFL-HXUWFJFHSA-N 388.492 5.247 0 50 GKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccccc2Cl)c(Br)c1 2849450 SIGYLSIYQFDRFX-UHFFFAOYSA-N 396.712 5.418 0 50 GKAA COc1ccc(CN(CCc2ccccc2)Cc2ccccc2)c2ccccc12 2893775 CWTBQKFYOZWWMK-UHFFFAOYSA-N 381.519 6.093 0 50 GKAA COc1ccc(C2=NN(c3cccc(Cl)c3)[C@H](c3ccc(OC)cc3)C2)cc1 4372946 MMGUPZDLRDVIIP-QHCPKHFHSA-N 392.886 5.713 0 50 GKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc2ccccc2o1 5046824 VGQFUMSXYCRTFQ-UHFFFAOYSA-N 384.391 5.502 0 50 GKAA COc1ccc([C@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)O2)cc1 5051649 ZBUDZWZSXNSUKI-RTWAWAEBSA-N 396.284 5.688 0 50 GKAA O=C(Nc1ccccc1)Nc1nc(C(c2ccccc2)c2ccccc2)cs1 5073891 MKQOFQVTFDZXID-UHFFFAOYSA-N 385.492 5.967 0 50 GKAA CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O 13485410 GLDVIKFETPAZNV-UHFFFAOYSA-N 390.479 5.889 0 50 GKAA biogenic,in-vitro COc1cccc2c1O[C@H](C1CCCCC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 19833820 PXNUSHKVIZZUSE-NZQKXSOJSA-N 396.918 5.799 0 50 GKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12 20605347 CBZAFTJJMNRGLG-UHFFFAOYSA-N 389.352 5.962 0 50 GKAA COc1c(F)cc(-c2c(-c3ccccc3)ncn2Cc2ccccn2)cc1Cl 65381144 FSFSIBLEBGFQRY-UHFFFAOYSA-N 393.849 5.462 0 50 GKAA c1ccc(C[Si](Cc2ccccc2)(Cc2ccccc2)C2CCCCC2)cc1 169816892 AUYZAXBUCDOOSI-UHFFFAOYSA-N 384.639 7.115 0 50 GKAA Cc1oc(-c2ccccc2)c(C(=O)Nc2nnc(-c3ccsc3)s2)c1C 170602746 HLEKCLCUDQHWHQ-UHFFFAOYSA-N 381.482 5.396 0 50 GKAA CC[C@@H](C)N(Cc1ccccc1F)C(=O)c1cccc(-c2cnn(CC)c2)c1 299771892 XNXATWDRCKAWMC-QGZVFWFLSA-N 379.479 5.150 0 50 GKAA CCOc1ccc(C(=O)N(Cc2ccc(C(C)(C)C)cc2)c2ccccn2)cc1 1857798954 HHERJBWWLWPCKZ-UHFFFAOYSA-N 388.511 5.625 0 50 GKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1cc(Cl)ccc1Cl 1875319163 QYPHKORUHNSVEK-UHFFFAOYSA-N 389.300 5.202 0 50 GKAA COc1ccc2c(c1)CC[C@H](Nc1ncnc3sc(-c4ccccc4)cc13)C2 2325854255 VGXIPBHICPHHGU-SFHVURJKSA-N 387.508 5.336 0 50 GKAA Cc1ccnc(-n2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)c1 1000360 IINRCVNQXLLIIG-UHFFFAOYSA-N 382.250 5.063 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1Cl 1158881 BHLDOSVORKPRAS-UHFFFAOYSA-N 378.177 5.663 0 50 GKAA CCCc1sc(NC(=O)c2ccccc2OC)nc1-c1ccc(Cl)cc1 1186653 QKXDDMKVQOHEFF-UHFFFAOYSA-N 386.904 5.677 0 50 GKAA Brc1ccc(-c2noc(COc3cccc4ccccc34)n2)cc1 1204735 RYFKYGQRXBWJRE-UHFFFAOYSA-N 381.229 5.231 0 50 GKAA Cc1c(NC(=O)c2ccc(Cl)cc2Cl)cccc1-c1nc2ccccc2o1 1208236 ZUYRZQRGZKBJEY-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1cccc2ccccc12 1228833 ANCOIOWFIZBPBN-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 1230546 SDNOLQNRSPVSLA-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA Cc1ccc(-n2c(SCc3cccc(Cl)c3)nnc2-c2ccncc2)cc1 1253277 VKJJEPBIVAEYCR-UHFFFAOYSA-N 392.915 5.583 0 50 GKAA CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC 1736036 QJRSPJSHRYYBJL-UHFFFAOYSA-N 388.074 5.434 0 50 GKAA CCC(=O)N(CC[C@@H](Cc1ccccc1)c1ccc(OC)cc1)Cc1ccco1 2347862 DAZDPMLXSMQZLJ-QFIPXVFZSA-N 391.511 5.443 0 50 GKAA C(=C/c1ccccc1)\CSc1nnc(CSc2nc3ccccc3s2)o1 2353937 SDZNHNZILOOLJV-RMKNXTFCSA-N 397.550 5.777 0 50 GKAA CCOc1ccccc1OCCCCOc1ccc(C(=O)c2ccccc2)cc1 2984338 UVBPBXTYXOTMHU-UHFFFAOYSA-N 390.479 5.554 0 50 GKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1 4712911 ZJJZYZVTHYJNOT-NYFANUNVSA-N 398.506 5.687 0 50 GKAA CC(C)c1ccc(C(=O)Nc2cc(-c3ccccc3F)nn2-c2ccccc2)cc1 8599061 CQXLYTHRGIOSHF-UHFFFAOYSA-N 399.469 6.054 0 50 GKAA aggregator O=C(c1ccc(OC2CCN(C3CCCCCCC3)CC2)cc1)N1CCCCC1 11816920 LONCJWPFHVHIJH-UHFFFAOYSA-N 398.591 5.269 0 50 GKAA Fc1ccc(C(F)(F)F)cc1NC(=S)Nc1cccc(Cl)c1Cl 13787794 LJIBKKKBUAVNBJ-UHFFFAOYSA-N 383.197 5.960 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(C)cc4)nc32)cc1 20602832 IUYPNVUNOSWMMB-UHFFFAOYSA-N 379.410 5.651 0 50 GKAA CC1(C)C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](C3(C)OCCO3)CC[C@H]12 71770636 WDCUHMWYABUBIT-IIIFJCIWSA-N 386.576 5.534 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cccnc1F 169747710 UEIDBUBBTLTCOP-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA Cc1ccc2cccc(OC[C@H](O)Cn3c4ccccc4c4ccccc43)c2n1 1875325418 XLSZCBSLQPNSPY-LJQANCHMSA-N 382.463 5.091 0 50 GKAA COc1ccc(NC(=O)[C@@H](C)N[C@H](C)c2ccc3ccccc3c2)cc1Cl 2325720497 STYOSQBCPCPRFB-HUUCEWRRSA-N 382.891 5.180 0 50 GKAA CCOc1ccccc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 943671 OMZJLZVNRVCLOH-UHFFFAOYSA-N 389.495 5.429 0 50 GKAA CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccccc1Cl 944901 BSJVKHGMERPRNV-UHFFFAOYSA-N 396.712 5.418 0 50 GKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(F)cc1)C2 1080571 OTEOIUFQEHTDLI-INIZCTEOSA-N 383.463 5.255 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cc(Cl)ccc1Cl 1213483 YKGTUHMBSPDMRF-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)OCC(=O)c3ccccc3)c2c1 2079467 CYKHHULKLHIEKY-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA CC[C@@](C)(c1ccccc1)[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 4788643 IBQFNHDYONCBIR-RDGATRHJSA-N 388.463 5.651 0 50 GKAA COc1ccc2[nH]cc(/C=C/c3nc4ccccc4c(=O)n3-c3ccccc3)c2c1 4866522 FLDGGGCUUGDYAI-SDNWHVSQSA-N 393.446 5.046 0 50 GKAA CCOc1cc(CNCc2ccccn2)ccc1OCc1ccc(Cl)cc1 4998074 GUMKEWPOOSNGTJ-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA COC(=O)c1c(NC(=S)N2CCCC[C@@H]2C)sc(C)c1-c1ccccc1 6824918 SGWYZSMFMRUAAR-ZDUSSCGKSA-N 388.558 5.081 0 50 GKAA CC(C)(C)[C@H](Cn1ccnc1)NCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 12437517 VVEFBIZFDJSTDE-QHCPKHFHSA-N 399.542 5.145 0 50 GKAA Fc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1 20166520 FXHQJZNHNXASDA-AWEZNQCLSA-N 389.396 5.013 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@]32C=C(O)CCC2)cc1 100671124 FVPAJTUVQGPZMX-IFMALSPDSA-N 380.875 5.514 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1C 169745222 QWDWZQDTTVYOBK-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA Cc1ccc(C)c(NC(=O)N2CCSC[C@H]2c2cccc(C(F)(F)F)c2)c1 170600028 AYOACHZODIJWLH-SFHVURJKSA-N 394.462 5.644 0 50 GKAA CC1(C)C[C@@H](O)c2c(OCc3coc(-c4cccc(Cl)c4)n3)cccc2O1 225545124 IRKKVBDJIBDEFC-MRXNPFEDSA-N 385.847 5.169 0 50 GKAA Fc1cc([C@@H]2OCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)ccc1Cl 225564908 SLTKSDVPVCMXQS-CJNGLKHVSA-N 379.218 5.428 0 50 GKAA COc1cccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248249188 OJGIAYSBMQBCOV-GGAORHGYSA-N 396.918 5.799 0 50 GKAA 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]2C(C)(C)O)C1 257350134 UZEXBXSWRSSIFN-HNSIFOPTSA-N 376.581 5.348 0 50 GKAA CCCc1ccc(-c2ccc(C(=O)N3CCC4(C=C(C)CCO4)CC3)cc2)cc1 1704337602 BFRDBFCAMZILJN-UHFFFAOYSA-N 389.539 5.648 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc(Cl)c(Cl)c1 669076 XLTISCJLIKQZLA-UHFFFAOYSA-N 395.673 5.540 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3nnc(CC)s3)c3ccccc3n2)s1 1009296 GXOFILWLLFFXEZ-UHFFFAOYSA-N 394.525 5.192 0 50 GKAA CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2C1=O 1143324 ARAZKHBVROHAOW-UHFFFAOYSA-N 398.462 5.000 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OC/C=C/c3ccccc3)ccc12 2110486 YGLKAHPXOKNLIY-MDWZMJQESA-N 382.459 5.784 0 50 GKAA biogenic CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccccc3OC)s2)cc1 2334600 SHWVZYUOKWWDPB-UHFFFAOYSA-N 398.488 5.037 0 50 GKAA O=C(c1ccccc1)c1ccccc1C(=O)N(C1CCCCC1)C1CCCCC1 2498369 XDGLVILSHFCMNN-UHFFFAOYSA-N 389.539 6.025 0 50 GKAA CCCCOc1ccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)cc1 2819114 IXGGBKVTTGQFSQ-UHFFFAOYSA-N 387.439 5.321 0 50 GKAA COc1ccc(Cl)cc1NC(=S)NCc1ccc(Cl)c(Cl)c1 2856304 MXZSAAZMLFYPMS-UHFFFAOYSA-N 375.708 5.142 0 50 GKAA O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1c(Cl)cccc1Cl 3069930 TVFKASVPFFVNRG-UHFFFAOYSA-N 385.461 5.105 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(C)cccc2s1 4834630 HAHUVTCQCZMVCR-UHFFFAOYSA-N 383.860 5.474 0 50 GKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Br)o1 5051061 OELZHDHMEQPDIF-UHFFFAOYSA-N 392.636 5.740 0 50 GKAA CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O2 45068990 UHSOGUUDDZTQNF-UHFFFAOYSA-N 378.600 8.011 0 50 GKAA C[C@H](CN1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1)c1ccccc1 67540750 GCFGPHZMOXBKTO-MRXNPFEDSA-N 394.902 5.106 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C)cc1C 196968529 ZJGLXMDBNQBTEL-UHFFFAOYSA-N 395.219 6.360 0 50 GKAA Cc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245380078 QLTHEAUBVAFHOR-NQIIRXRSSA-N 380.900 5.952 0 50 GKAA Cc1cc2oc(C(=O)Nc3ccc(-n4cccn4)c(F)c3)c(C)c2cc1Cl 334163267 YGEAIXYOKPKXMJ-UHFFFAOYSA-N 383.810 5.280 0 50 GKAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc(Cl)c2ccccc12 1776004711 YXCBLMXJJQMZIA-UHFFFAOYSA-N 396.693 5.057 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)nc(Nc3ccc(F)c(F)c3)n2)cc1 1208730 BSYXZRAUBORTSI-UHFFFAOYSA-N 389.405 5.841 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(c1ccccc1)c1ccccc1 2753450 NXEDMSAHMWXDJG-UHFFFAOYSA-N 389.804 6.129 0 50 GKAA Brc1ccc(OCCCCn2c3ccccc3c3ccccc32)cc1 2993209 YMFTUXSZSBTVDR-UHFFFAOYSA-N 394.312 6.416 0 50 GKAA C[C@@H]1CCO[P@](=O)(C2(Nc3ccc(Cl)c(Cl)c3)CCCCC2)O1 3149491 VUFSEIDNUJEDPV-SFDCACGMSA-N 378.236 6.084 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2c(-c3ccc(Cl)cc3)cc(O)cc12 3635818 XVANACIEHXJMSE-UHFFFAOYSA-N 392.838 6.303 0 50 GKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 4310007 VUSRMDMMSZSLNN-UPVQGACJSA-N 388.442 5.467 0 50 GKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc(C)c(C)c3)C2)c1 11872472 JGMAKPGHUFJSRG-HSZRJFAPSA-N 399.538 5.397 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCCC[C@H]2c2nccs2)c(C)o1 12464300 JXKKUYFNCVVVJP-SFHVURJKSA-N 383.517 5.232 0 50 GKAA C/C=C(\C)CN1CCc2ccc(NC(=O)CCc3c[nH]c4ccccc34)cc2C1 12469518 RHJBTJZKPVOQRI-JFQJCAQQSA-N 387.527 5.064 0 50 GKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3ccc(C)cc3Cl)c2C)cc1 13331401 PVIQMYKXIVUDEB-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA FC(F)(F)Oc1ccc(-c2noc(-c3cccn3CCc3ccccc3)n2)cc1 263617727 PINDICQYTKERKL-UHFFFAOYSA-N 399.372 5.346 0 50 GKAA CC[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 1857795427 QBDHHZLEIBPNSS-JIAHQZPUSA-N 386.576 5.722 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Oc1cc(C)c(C)cc1Br 640860 WYDLJMVANNNZDA-UHFFFAOYSA-N 384.657 5.339 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1Cl 677304 COGHMQATRBHXMU-UHFFFAOYSA-N 393.830 5.194 0 50 GKAA Cc1cccc(C)c1NC(=O)COc1ccc(C(C)(C)C)cc1Br 1112790 KFFILCNHTVDZLC-UHFFFAOYSA-N 390.321 5.381 0 50 GKAA O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccc(Br)cc2)o1 1208342 ZYENMHNNXGJLEN-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA CCCOc1cccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)c1 2138664 DDCUNHVSVCPTGK-UHFFFAOYSA-N 380.469 5.042 0 50 GKAA CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2C)c(CCCCC)c1 5503152 ABODKROJCSTGAG-UHFFFAOYSA-N 396.639 6.916 0 50 GKAA COc1ccc2cc(CNC[C@H](C)c3ccccc3)c(-c3ccsc3)nc2c1 11979498 RGLZQWLRTYUINO-KRWDZBQOSA-N 388.536 5.865 0 50 GKAA CCCC[C@@H]1C=CCN1C(=O)c1cccc(-c2cccc3c(=O)cc(C)[nH]c23)c1 534583402 VMGZZROLSTTWNE-HXUWFJFHSA-N 386.495 5.074 0 50 GKAA COc1ccc([C@@H](CC(=O)N[C@@H](C2CCCCC2)C2CCC2)C(F)F)cc1 1875337304 WMWVEUOONDIIHK-CTNGQTDRSA-N 379.491 5.299 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1Cl 1159885 KZYBRSBONGCMEX-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1177634 VFFGQBVJIVFZLI-UHFFFAOYSA-N 393.899 5.614 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2oc1=O 1779638 MWXRWSIHCJQMIN-UHFFFAOYSA-N 398.443 5.322 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1Oc1ccccc1 2754767 YMPGQUNVRAYBRO-UHFFFAOYSA-N 393.486 6.640 0 50 GKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(Cl)cc1 4154547 XWMWGPFTMBVPHM-UHFFFAOYSA-N 391.901 5.559 0 50 GKAA CCCCC(=O)Nc1c(C(=O)c2ccccc2)sc2nc(C)cc(COC)c12 4709473 IWPXBQUHGVYNDD-UHFFFAOYSA-N 396.512 5.111 0 50 GKAA Cc1ccc(N[C@H](c2ccc(C)s2)c2nnnn2-c2c(C)cccc2C)cc1 4714362 QWFSQKDZEGRAKN-HXUWFJFHSA-N 389.528 5.159 0 50 GKAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1 4793550 RYCIQDGMQMNRPY-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 5738077 YKWOYOGIGNHSML-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA COc1ccc(/N=c2\oc3ccccc3cc2C(=O)Nc2ccccc2F)cc1 17130820 NFQVSZKMNHIPBK-BZZOAKBMSA-N 388.398 5.065 0 50 GKAA CCCn1nc(C)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 20615795 QNODFFSWUBPMIO-UHFFFAOYSA-N 380.236 5.517 0 50 GKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1cc3ccccc3s1)C2 55108907 HGHVPPOCPZMYQS-UHFFFAOYSA-N 388.492 5.064 0 50 GKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)c(C(C)C)c1 100804189 ADCVLBMUAVHUHE-CMKODMSKSA-N 389.605 5.547 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C)[C@](C)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118913607 CYQDBDOFCYSROZ-XQEZFTOESA-N 386.576 5.722 0 50 GKAA Oc1nc(NCCc2c[nH]c3ccc(Cl)cc23)nc2sc3c(c12)CCCC3 1775971237 PQFSCLWCTLTGPH-UHFFFAOYSA-N 398.919 5.065 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 1122666 UNPWVAGSDHYXFS-UHFFFAOYSA-N 395.886 5.715 0 50 GKAA Cc1c(Br)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1C 1158411 OYSRZVCKSBGWQZ-UHFFFAOYSA-N 386.211 5.645 0 50 GKAA COc1cccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)c1 1202608 VWUOVRUAXRLJJI-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA Cc1ccc2cccc(OCCCOc3ccc(Br)cc3C)c2n1 2823672 SNVVEYZBXOBPPD-UHFFFAOYSA-N 386.289 5.462 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3)sc2c1 2856504 BBXDDOKFLJYHAT-UHFFFAOYSA-N 387.508 5.590 0 50 GKAA O=C(Nc1cccc(Cl)c1N1CCCC1)C(c1ccccc1)c1ccccc1 2870572 HETMYLKBGDEECI-UHFFFAOYSA-N 390.914 5.711 0 50 GKAA CC(C)(C)c1ccc(OC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 4109611 SBSHUKKDRICWKX-UHFFFAOYSA-N 381.299 6.056 0 50 GKAA Cc1ccc2[nH]c(CN[C@H](C)c3cnn(-c4cccc(F)c4)c3C)c(C)c2c1 12202340 WOEPFTBECBLAQL-MRXNPFEDSA-N 376.479 5.269 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC=CC[C@]4(C)[C@H]3CC[C@]12C 257349381 NTMARSABAVXUOZ-NMILFSPDSA-N 386.664 7.389 0 50 GKAA Brc1ccc2c3cc(-c4ccccc4)ccc3n(-c3ccccc3)c2c1 1772502169 JMCFQQYVNWNMOM-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(O[C@H](C)C(=O)c2cccc(Cl)c2)c1 993005 UHHDYBUISAGCOC-MRXNPFEDSA-N 393.870 5.551 0 50 GKAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)cc3Cl)o2)cc1 1124657 OAOBICRIUIJDCY-UHFFFAOYSA-N 394.283 5.083 0 50 GKAA Clc1ccc(Cn2c(NCc3ccc4c(c3)OCO4)nc3ccccc32)cc1 1193829 WJEKJBIUGXEQDW-UHFFFAOYSA-N 391.858 5.079 0 50 GKAA O=C(N[C@@H](c1ccccc1)c1ccc(Cl)cc1)c1cc(F)c(F)cc1Cl 2812169 SLOKKQXLOCWQBZ-IBGZPJMESA-N 392.232 5.791 0 50 GKAA COc1ccc(-c2csc(Nc3cccc(Br)c3)n2)cc1OC 2860897 FTUZKLZRQWUAJL-UHFFFAOYSA-N 391.290 5.333 0 50 GKAA COC(=O)c1cccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)c1 4700921 JJSLUICNQMIVSU-CCEZHUSRSA-N 381.435 5.330 0 50 GKAA COc1cc2c(cc1NC(=O)c1ccc3ccccc3c1OC)oc1ccccc12 4834282 UDOAVZJODQBVAB-UHFFFAOYSA-N 397.430 6.009 0 50 GKAA COc1cccc2ccc(/C=C/c3cc(Cl)cc(Cl)c3OC(C)=O)nc12 4998395 DSSPSOSHBOKJDE-VQHVLOKHSA-N 388.250 5.646 0 50 GKAA Cc1nn(C)cc1CN1CC[C@@H](c2ccc(F)cc2F)Sc2ccccc21 12166278 AHHWMLIEDOJXHE-FQEVSTJZSA-N 385.483 5.250 0 50 GKAA CO[C@@H](c1ccc2c(c1)CN(C(=O)c1ccsc1)CCO2)C1CCCCC1 12326358 VYOHVAFHFRJYPC-OAQYLSRUSA-N 385.529 5.051 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@@H]2CCOC(C)(C)C2)cc1 12455628 YUXUUYSKCHFPRX-OAQYLSRUSA-N 390.527 5.266 0 50 GKAA c1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H](c4ccccc4)[C@H]23)cc1 25760399 QKUHRMSTHCNTAR-QEGCZXFXSA-N 386.583 6.916 0 50 GKAA CCCn1cc(-c2ccnc(N[C@@H](CC(C)(C)C)c3cccnc3)n2)c(C)n1 48233964 YZORYEBTBATPPP-FQEVSTJZSA-N 378.524 5.043 0 50 GKAA O[C@H](CN1CCCCC1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 96026468 KGOKBAVFMJKAAD-JOCHJYFZSA-N 381.907 5.151 0 50 GKAA CN(Cc1nc2ccccc2s1)C(=O)N[C@@H]1CCC(C)(C)c2ccccc21 170601098 AEMFVZYESQUSGX-QGZVFWFLSA-N 379.529 5.250 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1CC 1875281460 BPRNVCWRTLFRNR-UHFFFAOYSA-N 396.207 5.700 0 50 GKAA Cc1ccccc1C(=O)Nc1nc(Cc2ccccc2Br)cs1 1875303957 UJOMXLCXUGQXPZ-UHFFFAOYSA-N 387.302 5.057 0 50 GKAA CC(C)[C@H](Oc1ccc(Br)cc1)c1noc(C2(F)CCCC2)n1 1875331658 RODIKVJSBNIJJZ-AWEZNQCLSA-N 383.261 5.347 0 50 GKAA O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1cc(Cl)cs1 1875343222 UNOMOGZFQIRFOW-UHFFFAOYSA-N 389.267 5.246 0 50 GKAA CCCOc1ccccc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 2050024866 DXTULWDZXXEGAW-UHFFFAOYSA-N 388.492 6.004 0 50 GKAA COc1ccc(Br)cc1[C@@H]1CC(=O)Nc2ccc3ccccc3c21 924084 YLUYKXUYBZRDRJ-INIZCTEOSA-N 382.257 5.085 0 50 GKAA O=C1C[C@H](c2ccc(Cl)cc2)Sc2nc(-c3ccc(Cl)cc3)nn21 1128702 HBKXVYATKIKZQN-CQSZACIVSA-N 376.268 5.129 0 50 GKAA COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Nc1nc2ccc(F)cc2s1 1424529 RREXCWYKIOTNTL-GORDUTHDSA-N 397.258 5.403 0 50 GKAA CCOc1cccc2c1NC(C)(C)c1sn(-c3ccc(C)cc3)c(=S)c1-2 1814809 KIKGIYLNJWPEPT-UHFFFAOYSA-N 382.554 6.303 0 50 GKAA CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(C)cc1 2448878 RMZBGVSBPAMKQG-UHFFFAOYSA-N 394.544 5.128 0 50 GKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2)s1)c1cc(Cl)ccc1Cl 2812933 QVKKOBCSIVYFFI-UHFFFAOYSA-N 398.702 5.341 0 50 GKAA CCOc1ccc(CNC(=S)Nc2ccc([C@@H](C)CC)cc2)cc1OCC 2858063 UFJHDGIRXHPINI-INIZCTEOSA-N 386.561 5.484 0 50 GKAA COc1cc(C)ccc1OCCCOc1c(Cl)cc(Cl)cc1Cl 2984081 JOQXWMJYVMVJDL-UHFFFAOYSA-N 375.679 5.812 0 50 GKAA Brc1ccc(N2N=C(c3cccs3)C[C@@H]2c2cccs2)cc1 4712878 PPATWOWGMYWYIP-OAHLLOKOSA-N 389.343 5.928 0 50 GKAA CCOc1cc2c(cc1OCC)[C@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2 4913813 XEEWAVHJRVMPDC-LBPRGKRZSA-N 380.271 5.265 0 50 GKAA C[C@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1 4978960 HHMJBFBHRKPPND-INIZCTEOSA-N 389.886 5.229 0 50 GKAA Oc1ccccc1-c1nc(-c2ccccc2)c(-c2cccc(Cl)c2Cl)[nH]1 6040785 YCGPGVKIBBNNLR-UHFFFAOYSA-N 381.262 6.423 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cccc(C)c3n2)cc1C 6401596 HMXJWWALVXDAEO-UHFFFAOYSA-N 381.479 5.152 0 50 GKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1OC 22078001 UXPROVIXPHTLDY-JOCHJYFZSA-N 390.527 5.250 0 50 GKAA COc1cccc(OCCNC(=O)N2c3ccccc3Sc3ccccc32)c1 72115689 HJXOWGRPYCFENH-UHFFFAOYSA-N 392.480 5.087 0 50 GKAA O=C(C[C@@H](c1ccsc1)n1cccc1)Nc1nc(-c2cccs2)cs1 263587377 GGAPMUWDKWYKNW-HNNXBMFYSA-N 385.539 5.353 0 50 GKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@H]1c1ccccc1 1775976606 SDOUPKZDYGGIHM-PMACEKPBSA-N 399.421 5.545 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc([C@H]2CCCO2)n1 2325743461 BMZDGXWCGIVSSD-HXUWFJFHSA-N 393.464 5.180 0 50 GKAA CCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C)c1-c1ccc(Cl)cc1 669041 LDHROGOYWUKNKW-UHFFFAOYSA-N 391.798 5.054 0 50 GKAA O=C(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(Br)cc1 937357 NQFSYCOPVSWYOO-UHFFFAOYSA-N 393.693 5.478 0 50 GKAA O=C(Cc1ccc(Br)cc1)Nc1ccc(OCc2ccccc2)cc1 1179817 OPXKKMIWXPYGFV-UHFFFAOYSA-N 396.284 5.209 0 50 GKAA FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12 1400776 SUUMKHOVGVYGOP-UHFFFAOYSA-N 380.782 5.101 0 50 GKAA in-vitro COc1cc(OC)cc(C(=O)Nc2ccc(CSc3ccccc3)cc2C)c1 2843117 XLTAVUPXJAYHRV-UHFFFAOYSA-N 393.508 5.557 0 50 GKAA CCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)cc2)nc1 2921310 JLBMALJTULZYEO-UHFFFAOYSA-N 386.583 7.666 0 50 GKAA CCCCCc1ccc(OCCOCC[n+]2ccccc2)c(CCCCC)c1 4530582 HURDICPEFUBHME-UHFFFAOYSA-N 384.584 5.535 0 50 GKAA O=C(Nc1ccccc1Br)c1ccc(-c2ccc(Cl)cc2)o1 4542941 UOIZPKNZJIOYCQ-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA CC(=O)N1[C@@H](c2cnc(C)c(-c3ccccc3)c2)CC=C(C)[C@@H]1c1ccccc1 4709429 ILCPPIJCJMMCJQ-CLJLJLNGSA-N 382.507 6.038 0 50 GKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCc1cccnc1 4999714 RIZBFJNGKCTSLR-INIZCTEOSA-N 382.891 5.173 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(Cl)cc1 8275224 ZXAMSWYYAASQGF-UHFFFAOYSA-N 389.286 5.499 0 50 GKAA O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1 12303234 JPSIRIAMYLYUHW-DEOSSOPVSA-N 376.500 5.400 0 50 GKAA CCCC[C@H](CC)CP(=O)(C[C@@H](CC)CCCC)C[C@H](CC)CCCC 17301719 RKJGHINMWRVRJW-KMDXXIMOSA-N 386.645 8.999 0 50 GKAA O=C(O)c1ncc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 34066418 KWLXAZQQCTWWMY-UHFFFAOYSA-N 379.630 5.469 0 50 GKAA CCC1(CC)O[C@@H]2c3cc(Cl)cc(Cl)c3O[C@@H](C)N2c2ccccc21 169678467 VSEHTMHFOZBZBG-HXPMCKFVSA-N 378.299 6.283 0 50 GKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@@]12C 253609795 KRBPSZPEGAZZAB-SLBYWQRQSA-N 386.576 5.580 0 50 GKAA CCCCc1cc(=O)oc2c(C)c3c(cc12)C(=O)C[C@@H](c1ccc(C)cc1)O3 888088282 GFWHHNKBPDGSOC-NRFANRHFSA-N 376.452 5.459 0 50 GKAA O=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1 1029672 BWTBZOLHOSVREZ-UHFFFAOYSA-N 388.564 5.360 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)COc4cccc(C)c4C)ccc3o2)cc1 1169161 MKQWSVQYTRWDHD-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Cc1ccc2oc(-c3cc(NC(=O)c4ccccc4F)ccc3Cl)nc2c1 1169209 ZQMQHVNDZRDAJI-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)NC12CC3CC(CC(C3)C1)C2 4700920 SILLWWBHEDKKPD-UHFFFAOYSA-N 382.331 5.237 0 50 GKAA O=c1oc2ccc(Cl)cc2cc1-c1csc(Nc2cccc(Cl)c2)n1 4754856 DXVSWJDEIMUWEX-UHFFFAOYSA-N 389.263 5.967 0 50 GKAA CC(C)(C)P1Cc2ccccc2[C@H]1[C@@H]1c2ccccc2CP1C(C)(C)C 71769626 HCBRTCFUVLYSKU-FPMFRTRJSA-N 382.468 8.057 0 50 GKAA Cc1ncsc1CN(Cc1ccccc1)C(=O)c1[nH]c2ccc(F)cc2c1C 97575132 XEPFRQFKPBVWEN-UHFFFAOYSA-N 393.487 5.223 0 50 GKAA Cc1ccc2c(CNc3cccc(COC4CCCCC4)c3)cc(=O)oc2c1 170623503 SNXXFEVDVFFLDW-UHFFFAOYSA-N 377.484 5.563 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5CCCCO5)CC[C@@]43C)[C@H]1CC[C@H]2CO 257358811 WPTDETXWCXSTFC-GZXLXPEGSA-N 388.592 5.470 0 50 GKAA CC(C)(C)c1cc(C(=O)Cn2c(=S)[nH]c3ccccc32)cc(C(C)(C)C)c1O 639613 PURAXHGCYQTVKJ-UHFFFAOYSA-N 396.556 5.882 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccc2)c1 1156305 XYIZTEXPNFMHIQ-UHFFFAOYSA-N 396.899 5.323 0 50 GKAA Cc1cc(NC(=O)CCSc2ccc(Cl)cc2)ccc1Br 1172283 VGBCAIBHMQMDFM-UHFFFAOYSA-N 384.726 5.532 0 50 GKAA CC(=O)N1[C@H](c2cnc(-c3ccccc3)c(C)c2)CC=C(C)[C@H]1c1ccccc1 1187291 GYHREDZDIXWCRT-AHWVRZQESA-N 382.507 6.038 0 50 GKAA CSc1nc2c(c(=O)n1C1CCCCC1)C1(CCCCC1)Cc1ccccc1-2 1761882 PSQIOFZMBRXJNB-UHFFFAOYSA-N 394.584 5.895 0 50 GKAA CCCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccccc1-2 2057175 DVXRJMZTDAWEBK-QGZVFWFLSA-N 384.892 5.197 0 50 GKAA Cc1cc(NC(=O)c2cccc(COc3cc(Cl)ccc3Cl)c2)no1 2763827 BVUJEXOFFHTDCS-UHFFFAOYSA-N 377.227 5.121 0 50 GKAA Fc1ccc(-c2nc3ccc(C(F)(F)F)cn3c2NCc2ccccc2)cc1 4625450 SUMPPOSWTCMMPP-UHFFFAOYSA-N 385.364 5.771 0 50 GKAA Cc1cccc2c(C(=O)NCc3cccnc3)cc(-c3ccc(Cl)cc3)nc12 6401600 VFBRBHOJAHRCPT-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA O=c1[nH]c(SCCc2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2 8837566 LGMBOJOGRJYFDH-UHFFFAOYSA-N 388.536 5.140 0 50 GKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3C)c2C)cc1 13331387 YVTASWVNLOPDKF-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 13616452 FPSFHRDXOXPXAN-IFMALSPDSA-N 395.289 6.236 0 50 GKAA Cc1cc(C(=O)N(Cc2ccsc2)C[C@@H]2CCCO2)c2ccc(C)c(C)c2n1 77470975 HOPRDASHMFVQDD-IBGZPJMESA-N 394.540 5.043 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cc2ccccc2nc1C 2325842373 WIPIETPHNHNPJK-UHFFFAOYSA-N 381.479 5.716 0 50 GKAA O=C(N[C@H](Sc1ccc(Cl)cc1)C(=O)c1ccccc1)c1ccccc1 637009 MFGDLJJZTDLRGF-OAQYLSRUSA-N 381.884 5.071 0 50 GKAA Brc1ccc(-c2cc(-c3ccccc3)nc(N3CCCC3)n2)cc1 755072 DJZXRQXOMKIXRE-UHFFFAOYSA-N 380.289 5.173 0 50 GKAA Clc1ccc(N2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc1 766466 JJXYIERDWRKQIM-UHFFFAOYSA-N 376.931 5.294 0 50 GKAA COc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccn3)nc3c(C)cccc23)cc1 1073587 GJZAEIZPIUVOOQ-QGZVFWFLSA-N 397.478 5.105 0 50 GKAA Cc1c(O)ccc([C@]23CCC[C@H]2C2(CCCC2)c2ccc(O)c(C)c2O3)c1O 1079800 QYRVEVBLKHVGPQ-GBXCKJPGSA-N 380.484 5.320 0 50 GKAA COc1ccc(NC(=O)[C@]2(C)CC3c4ccccc4C2c2ccccc23)c(OC)c1 1121838 UPHGGEIIAQAKNA-XAZLJPHMSA-N 399.490 5.330 0 50 GKAA COc1ccccc1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1200474 QZCVRVZMRXFDGY-UHFFFAOYSA-N 379.268 5.378 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3nc(C)c(C)s3)c3ccccc3n2)cc1 1200527 OPIJNAGTJBQSNS-UHFFFAOYSA-N 387.508 5.790 0 50 GKAA Cc1ccccc1N[C@H]1C[C@H](C)N(C(=O)c2cccc(F)c2)c2c(C)cccc21 1760043 ZKYFNNANEGSSCH-MBSDFSHPSA-N 388.486 6.035 0 50 GKAA CCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1 1774297 ZDOFMWVXTQYLTL-UHFFFAOYSA-N 386.904 5.428 0 50 GKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccc2c(c1)OCO2 2856874 ONOORBNUPHARIB-UHFFFAOYSA-N 392.798 5.129 0 50 GKAA CCc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccccc3F)c2C)cc1 2867769 CIVMZOYXJXGNMJ-UHFFFAOYSA-N 384.454 6.164 0 50 GKAA COc1ccccc1NC(=O)c1ccc(CSc2nc3ccccc3o2)cc1 2871372 MVBGPBTWSFEYDG-UHFFFAOYSA-N 390.464 5.381 0 50 GKAA CC[C@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)C12CC3CC(CC(C3)C1)C2 4651131 WOTATAYPCDVEDG-XMGSFKNRSA-N 399.918 5.171 0 50 GKAA Cc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1Cl 4999228 WWPIGJZWXXOALE-UHFFFAOYSA-N 398.721 5.309 0 50 GKAA Cc1ccc(Cn2ccc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)cc1 13330870 INHDGSXPKYRDMR-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA O=C(CCC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 20118328 LGAXETHLPPPQKX-UHFFFAOYSA-N 390.571 5.281 0 50 GKAA COc1ccc(C)nc1-c1cccc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1 299764623 BRUSJLFDSQNBGI-JOCHJYFZSA-N 386.495 5.085 0 50 GKAA O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCCC[C@H]1c1ccccn1 426563159 TVMOVLIOMPLOME-DEOSSOPVSA-N 394.478 5.059 0 50 GKAA O=C(c1cccnc1-c1ccc2sc3ccccc3c2c1)N1C[C@H]2CC[C@@H]1C2 1506405629 GQNJFXIRBHVDRB-DOTOQJQBSA-N 384.504 5.741 0 50 GKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(Cl)c(C)c1 1875318688 LXZPNGHQBUIMLU-UHFFFAOYSA-N 396.936 5.637 0 50 GKAA Cc1cc(C)cc(Oc2ncnc3c2ncn3Cc2c(Cl)cccc2Cl)c1 1068095 UHMUETSGGIRGON-UHFFFAOYSA-N 399.281 5.591 0 50 GKAA O=C(Nc1ccccc1C(=O)O)c1ccc(CSCc2ccccc2)cc1 1173549 GBMKEDKBFXBONU-UHFFFAOYSA-N 377.465 5.071 0 50 GKAA CC(C)c1ccc(Nc2ncnc3c2cnn3Cc2ccc(Cl)cc2)cc1 1473023 VEEYZGXXXCKVFW-UHFFFAOYSA-N 377.879 5.395 0 50 GKAA CCCOc1cccc(-c2cc(C(=O)NC3CCCCC3)c3ccccc3n2)c1 2089655 URJFKCVPLDIHCE-UHFFFAOYSA-N 388.511 5.753 0 50 GKAA COc1ccc(-c2cc(=O)oc3c(C)c(O[C@H](C)c4ccccc4)ccc23)cc1 2811762 BAMAPXYLVRACNO-QGZVFWFLSA-N 386.447 5.917 0 50 GKAA biogenic Cc1cccc(OCC(=O)Nc2cc(Cl)ccc2OCc2ccccc2)c1 4820810 KZEYHZSVDOUVMD-UHFFFAOYSA-N 381.859 5.245 0 50 GKAA Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910939 QWNKINHAKGZCKX-KRWDZBQOSA-N 393.527 5.633 0 50 GKAA CC(C)[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN21 13616661 WKUNOVDTPDXJHL-RHSMWYFYSA-N 377.307 5.036 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)s1 20605135 UGXPWRYIGQWWHV-UHFFFAOYSA-N 391.393 5.924 0 50 GKAA O=C(Nc1ccc(Cl)c(F)c1)C1[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]12)C3(Cl)Cl 101699743 LAIKUDSZHFFLBK-DDHJBXDOSA-N 376.686 5.274 0 50 GKAA O=C(c1ccc(-c2cccc(C(F)(F)F)c2)o1)N1CCSc2ccncc21 124704382 NMHJNTQFAUSPHY-UHFFFAOYSA-N 390.386 5.113 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cccc(OC)n1 169747711 IEIMCQVOGICOFA-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA O=C(Nc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 247746868 RCPQMDPRNBTMPV-NRNZPPILSA-N 394.518 6.235 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](O1)c1ccccc1O[C@]2(C)CC[C@@H]1C(C)(C)C1(Cl)Cl 252694797 QDLLDCYHCZOLDA-XLMHVBTMSA-N 383.359 6.304 0 50 GKAA biogenic CCc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(F)c(OC)cc1F 476339889 ZKDAOLMJKSIDOG-UHFFFAOYSA-N 392.789 5.097 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc(C)c1Cl 1138915 RXIZMXRRGPSDPZ-UHFFFAOYSA-N 393.314 5.228 0 50 GKAA O=C(Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1Cl 1141993 KYTPWLYCRNAHRD-UHFFFAOYSA-N 375.815 5.309 0 50 GKAA O=C(CSCc1cccc(C(F)(F)F)c1)c1cc(-c2ccccc2)no1 1398192 CCCSDJPAEISIDM-UHFFFAOYSA-N 377.387 5.477 0 50 GKAA COC[C@H](C)Oc1ccc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)cc1 20918785 OHEGBGLZKLDQEY-JKGDOXCYSA-N 399.556 5.146 0 50 GKAA COC(=O)/C=C/c1c(F)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C 169794193 BOFZQUJQEHXMRX-CMDGGOBGSA-N 376.548 5.385 0 50 GKAA in-vitro COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccccc4[C@H]3C2)cc1OC 248148425 ZACJYNVPGLPOSQ-YKSBVNFPSA-N 392.499 5.154 0 50 GKAA CC(C)Oc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1 647042 XMBQRSOISWKIPZ-UHFFFAOYSA-N 386.245 5.150 0 50 GKAA O=C(Nc1ccc(OC(F)F)c(Cl)c1)Nc1ccc(Cl)cc1Cl 1118152 IOWKHIBYRQJRSW-UHFFFAOYSA-N 381.593 5.892 0 50 GKAA Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(Cl)cc2)cc1 1178429 IASJJJIHDRASHB-UHFFFAOYSA-N 387.870 5.753 0 50 GKAA O=C(Nc1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1225244 KDSBZHUJTOUSRK-UHFFFAOYSA-N 386.234 5.465 0 50 GKAA CCCOc1ccc(-c2csc3ncn(CCc4ccccc4)c(=O)c23)cc1 1911984 CGZXJGGYMJENID-UHFFFAOYSA-N 390.508 5.157 0 50 GKAA Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2ccccc2F)cc1 2718643 JECCSJAWGQOXFE-UHFFFAOYSA-N 398.503 5.764 0 50 GKAA CC(C)(C)c1ccc(OCCCCCCOc2ccc(C(C)(C)C)cc2)cc1 2885541 WNYYOKKIHYUNTJ-UHFFFAOYSA-N 382.588 7.300 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)cc1 5042342 RAONYYYHAUSZRW-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2F)cc1OC 5073965 XFOXREVTSKXOPJ-OAQYLSRUSA-N 394.421 5.338 0 50 GKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccccc2)o1 5093913 UDNPXDAMRUEUJW-UHFFFAOYSA-N 381.391 5.402 0 50 GKAA O=C(O)c1cc(-c2cc(Cl)ccc2Cl)nc2cc(Br)ccc12 6861824 PGGHCAQKMQXFTH-UHFFFAOYSA-N 397.055 5.669 0 50 GKAA CC(C)Oc1ccc(CNC(=O)N2c3ccccc3Sc3ccccc32)cc1 20492933 NBITUSXTTIEWGO-UHFFFAOYSA-N 390.508 5.986 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3C2CCCCC2)cc1OC 33897953 ZACJYNVPGLPOSQ-HYBUGGRVSA-N 392.499 5.154 0 50 GKAA O=c1cc(O)c2sc3nc(-c4ccc(Cl)cc4)cc(C(F)F)c3c2[nH]1 65365784 MXRBRGXSFGUNJC-UHFFFAOYSA-N 378.787 5.101 0 50 GKAA Cc1ccc([C@@H]2CCCCCN2C(=O)NCc2cc(-c3ccccc3)on2)o1 170634766 JJNWIHPMPRWPQT-IBGZPJMESA-N 379.460 5.070 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@]12C)[C@]1(C)CCCC[C@@H]1C[C@H]3O 257348058 AYPVMJMMFIKSHY-FFQXAHPJSA-N 388.680 7.469 0 50 GKAA CC(C)OCCNC(=O)Nc1ccccc1SCc1cccc(Cl)c1 299784137 HWVSUCYVAXNLJL-UHFFFAOYSA-N 378.925 5.179 0 50 GKAA Cc1ccc(F)c([C@@H](C)OC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1 1875338170 OWFXHVUETPJATN-CYBMUJFWSA-N 381.428 5.922 0 50 GKAA CC1(C)CC[C@@H](Cc2nc(COc3ccccc3Cl)no2)c2ccccc21 1875343651 PRBYSMXYDXZICE-HNNXBMFYSA-N 382.891 5.700 0 50 GKAA Cc1ccccc1C[C@H](CO)CN[C@H](Cc1ccccc1Cl)c1ccoc1C 2325841599 AURKFUBTAQEPPL-YADARESESA-N 397.946 5.274 0 50 GKAA CCn1c(SCc2cccc(Br)c2)nnc1-c1ccc(C)cc1 1099698 FUOVOPQWQFLULB-UHFFFAOYSA-N 388.334 5.328 0 50 GKAA CCc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1 1185148 GHUUCYFVCRWPQY-UHFFFAOYSA-N 390.870 5.892 0 50 GKAA Cc1ccc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)c2ccccc12 2751759 MOJCAPKRMAVGSC-XDHOZWIPSA-N 392.252 5.255 0 50 GKAA CCCOc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1 2891849 AHLWXEOJHWMRBU-UHFFFAOYSA-N 378.346 5.701 0 50 GKAA O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc2c1C(=O)c1ccccc1-2 2896526 FVHRIENQAACJPD-UHFFFAOYSA-N 375.427 5.817 0 50 GKAA Cc1ccc(OCc2nnc(SCc3ccc(Cl)c(Cl)c3)o2)cc1 4698802 CAEBPNYSBHAHJQ-UHFFFAOYSA-N 381.284 5.556 0 50 GKAA Cc1nc2ccc(NC(=O)NC3c4ccccc4Oc4ccccc43)cc2s1 4783815 BGZRCXSMXLVLIY-UHFFFAOYSA-N 387.464 5.622 0 50 GKAA Brc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)cc1 5739414 ZWFKIXZXLGPQOX-PXNSSMCTSA-N 395.256 5.284 0 50 GKAA O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1F 12091083 BBRNBFLEKWFDAU-OAQYLSRUSA-N 376.456 5.156 0 50 GKAA CC(C)(C)c1cc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)n[nH]1 12302366 HIRMXZJKPXKEFO-UHFFFAOYSA-N 385.515 5.054 0 50 GKAA CCn1c(SCc2ccccc2C)nnc1-c1ccc(Br)cc1 13325584 WNWAQWBAAAXQEL-UHFFFAOYSA-N 388.334 5.328 0 50 GKAA CC(=O)N1CCC[C@@H](Cn2cnc(-c3ccccc3)c2-c2ccc(Cl)cc2)C1 65503843 UQMGEYSYXDGMBJ-GOSISDBHSA-N 393.918 5.129 0 50 GKAA CCCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(O)cc1 100001833 IOTXSIGGFRQYKW-UHFFFAOYSA-N 386.451 5.276 0 50 GKAA aggregator,in-vitro Cc1ccccc1N1C(=O)[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 101620132 BJPXAYFILLTVLH-PEISPCAHSA-N 393.486 5.238 0 50 GKAA C[C@H](NC[C@@H]1CCCN(C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 252517866 SYQUINBMOZCMBX-WTOJCKNJSA-N 398.403 5.371 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC(=O)[C@]4(C)[C@@H]3CC[C@@]12C 257350656 YZAKUXKVXMKKGC-BZRGLPSISA-N 386.664 7.677 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1cc(Cl)cc(Cl)c1 2325871724 WNXRKHVTEBUHTP-FQEVSTJZSA-N 385.294 5.448 0 50 GKAA Cc1ccccc1NC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 640940 VJUHNODPUFHCJM-UHFFFAOYSA-N 393.053 5.559 0 50 GKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(Br)cc1 854345 GOVUOXQTJNWVIU-UHFFFAOYSA-N 396.240 5.067 0 50 GKAA COc1ccc(-c2nc(-c3ccc(Br)cc3)cs2)cc1OC 948664 AEOFMMBQKAUAGJ-UHFFFAOYSA-N 376.275 5.257 0 50 GKAA COc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)c(OC)c1 1158124 YLBJBTKMNWRJLE-UHFFFAOYSA-N 392.238 5.523 0 50 GKAA COc1ccc(OCc2nc3ccccc3n2Cc2c(F)cccc2Cl)cc1 1452866 NOKPPAZZKNHKSU-UHFFFAOYSA-N 396.849 5.465 0 50 GKAA CC(C)Oc1ccc([C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 2306507 ZLKPTJNMVGSRBS-IBGZPJMESA-N 396.494 5.601 0 50 GKAA Brc1c(OCCCCNCc2ccccc2)ccc2ccccc12 2823238 DUMGUQXCIZQLQR-UHFFFAOYSA-N 384.317 5.551 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)c1 2984101 FDKIDQOYVBJCLP-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA c1ccc2c(c1)SC(c1ccc(C3Sc4ccccc4S3)cc1)S2 3051862 LQJMGCZLJYTWES-UHFFFAOYSA-N 382.600 7.480 0 50 GKAA Brc1ccc2c(c1)[C@@H]1CC(c3cccs3)=NN1C1(CCCC1)O2 4854288 PJBZLJFOGKRILT-HNNXBMFYSA-N 389.318 5.324 0 50 GKAA Oc1ccc(-c2nc(-c3ccc(Br)cc3)c(-c3ccccc3)[nH]2)cc1 5409295 RQDWUBPWKGKAFS-UHFFFAOYSA-N 391.268 5.879 0 50 GKAA aggregator O=C(CCC1CCN(CCCc2ccccc2)CC1)Nc1ccccc1Cl 12580797 LMMUZEKNKUQTGP-UHFFFAOYSA-N 384.951 5.404 0 50 GKAA CCC[C@]1(O)C[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H]1C 13597167 JNMBOTCAWAEZQM-DJJZHVJBSA-N 378.343 5.936 0 50 GKAA Fc1c(F)c(F)c(CN(Cc2ccccc2)Cc2ccccc2)c(F)c1F 15771396 DECYSHNWTIWLEJ-UHFFFAOYSA-N 377.356 5.585 0 50 GKAA Cc1nc[nH]c1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(Cl)c1 20271278 TVPPPNSBHVMOKX-QFIPXVFZSA-N 376.891 5.001 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc(N3CCCC3)n2)c1 35816231 HDAYFSFWIPRJSO-UHFFFAOYSA-N 392.890 5.646 0 50 GKAA in-vitro O=C(Nc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 244695575 JOYZLNMKYZNWTJ-OJDBHETBSA-N 395.506 5.630 0 50 GKAA COC(=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 253609785 IMNIZYXAQQBADI-CXFVZVPPSA-N 388.592 5.516 0 50 GKAA COc1ccccc1C[C@H](C)N(C)C(=O)c1cccc(-c2cc(C)cc(C)n2)c1 299785228 RAGOSJARMLKKDZ-IBGZPJMESA-N 388.511 5.077 0 50 GKAA CSc1ccc2c(C)cc(NCc3ccc(N4CCCC4=O)cc3)nc2c1 1529146521 ZZGYNKZYMKEHJY-UHFFFAOYSA-N 377.513 5.004 0 50 GKAA O=S(=O)(Nc1ccccc1-c1ccccc1)c1c(O)cc(Cl)cc1Cl 2325817150 WHXNYNXGWSECQH-UHFFFAOYSA-N 394.279 5.167 0 50 GKAA Cc1sc(NC(=O)c2csc3ccccc23)c(C(N)=O)c1-c1ccccc1 652130 UNPHNWXYCWYCIR-UHFFFAOYSA-N 392.505 5.289 0 50 GKAA O=C(CCC1CCCCC1)Nc1nnc(COc2ccc(Cl)cc2)s1 1131637 MGCYHVLSFMZFKJ-UHFFFAOYSA-N 379.913 5.070 0 50 GKAA CCC(=O)Oc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1 1141868 BGVBWRPKRFOGKO-UHFFFAOYSA-N 399.450 5.106 0 50 GKAA COc1ccc(OC)c(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1 1182746 HMAVFTKBPUTVDU-OAQYLSRUSA-N 379.481 5.176 0 50 GKAA Cc1cc(C)c(C(=O)Nc2cc(C(=O)Nc3ccccc3)ccc2Cl)c(C)c1 1216338 BHFXBXBSZNHJAF-UHFFFAOYSA-N 392.886 5.770 0 50 GKAA COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3C)n2)cc1 1914057 RPLCXGKYANIZLE-UHFFFAOYSA-N 396.512 5.233 0 50 GKAA Fc1cccc(-c2nnc(SCc3ccccc3Cl)n2-c2ccccc2)c1 2351810 CIHRPCVURJWQGF-UHFFFAOYSA-N 395.890 6.019 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2ccccc12 2766855 LHCHBJUMHDVJTN-UHFFFAOYSA-N 394.279 5.637 0 50 GKAA O=c1oc2c(OCc3ccccc3)c(OCc3ccccc3)ccc2c2c1CCC2 2826335 VMKQTUQNZFOANL-UHFFFAOYSA-N 398.458 5.440 0 50 GKAA O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1)c1ccc(F)cc1 2849298 GCNCEGAAUPGRFZ-LJQANCHMSA-N 384.248 5.108 0 50 GKAA Clc1ccccc1NNC(c1ccccc1)(c1ccccc1)c1ccccc1 4566128 AEOKLWVUJTWADR-UHFFFAOYSA-N 384.910 6.249 0 50 GKAA c1ccc(C(c2ccccc2)(c2ccccc2)c2ccc(-n3cccc3)cc2)cc1 4746174 CMJDSHDGCDPACJ-UHFFFAOYSA-N 385.510 6.860 0 50 GKAA Cc1cccc(C(=O)N[C@@H](Nc2ccccc2Cl)C(Cl)(Cl)Cl)c1 4831794 INMIBKOYRICQAN-OAHLLOKOSA-N 392.113 5.187 0 50 GKAA CCc1ccc2oc(-c3cc(NC(=O)c4cccc(OC)c4)ccc3O)nc2c1 4837935 HOXDBYITUNCJMU-UHFFFAOYSA-N 388.423 5.024 0 50 GKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)[C@@H]5CC[C@@]43C)[C@@H]12 36371270 USIJSSKINMDISQ-OZTVIHDQSA-N 384.648 7.287 0 50 GKAA Fc1ccccc1CN1CCCC12CCN(c1ccc3ncccc3c1)CC2 72431227 QHTVPUKJCRJMAH-UHFFFAOYSA-N 375.491 5.009 0 50 GKAA O=C(c1cccc2ccccc12)c1c(O)n(CCCCCF)c2ccccc12 95705008 DOMFWFXJAVMJEV-UHFFFAOYSA-N 375.443 5.871 0 50 GKAA in-vitro CC(C)n1c([C@H](C)NC2CCN(Cc3cccc(F)c3)CC2)nc2ccccc21 170591536 NBAABOUCCWNHHT-SFHVURJKSA-N 394.538 5.072 0 50 GKAA Cc1ccc([C@H]2CCCCN2C(=O)Nc2cccc(-c3noc(C)n3)c2)cc1 175661270 YTXVKFJUOTXVMZ-HXUWFJFHSA-N 376.460 5.113 0 50 GKAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccc(C)c(Cl)c1 2325879103 HZYCYYQRTSBYPI-UHFFFAOYSA-N 381.925 5.145 0 50 GKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2ccc3ccccc3c12 633170 WDSCVFYHMHCMRJ-UHFFFAOYSA-N 393.442 5.653 0 50 GKAA COc1cccc(NC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 640744 KTLFYWUQPWVSQU-UHFFFAOYSA-N 380.831 5.224 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2ccccc2Oc2ccccc2)cc1OC 657344 SCWNYPZKJNTNLL-FYWRMAATSA-N 375.424 5.148 0 50 GKAA O=C(NC(Cc1ccccc1)Cc1ccccc1)c1ccccc1Br 756973 BJYXNHCPNYEHOP-UHFFFAOYSA-N 394.312 5.033 0 50 GKAA COc1ccc(-c2csc(Nc3ccc(Br)cc3)n2)cc1OC 948688 QXNHBZWWQZMAKK-UHFFFAOYSA-N 391.290 5.333 0 50 GKAA C[C@H]1C[C@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1 2345557 YUIKJRARMVTDTA-AOMKIAJQSA-N 376.887 5.932 0 50 GKAA COc1ccc(-c2onc(C(F)(F)F)c2-c2ccccc2Cl)c(O)c1OC 2857273 UKGKVOHISUKXPN-UHFFFAOYSA-N 399.752 5.404 0 50 GKAA Cc1cc(C(F)(F)F)n2nc(C(F)(F)F)c(-c3ccc(Cl)cc3)c2n1 2857432 XFTWRKRNBJTJGH-UHFFFAOYSA-N 379.691 5.396 0 50 GKAA C[C@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 3003784 RNOYFCGTPAQMFA-INIZCTEOSA-N 394.312 5.458 0 50 GKAA Cc1cc(C(=O)c2ccc(C(=O)c3ccc(Cl)c(C)c3)cc2)ccc1Cl 3124819 OJSJJEHEFLMDGO-UHFFFAOYSA-N 383.274 6.072 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3OC)nc21 20615382 RIUFGGHBVDCFGK-JTQLQIEISA-N 391.443 5.038 0 50 GKAA O=C(Nc1ccc2[nH]ccc2c1)[C@H](Oc1ccc(F)c(F)c1)c1ccccc1 170626356 AKMTVPCXNGQEEC-OAQYLSRUSA-N 378.378 5.205 0 50 GKAA CC(C)c1cccc(C(=O)N2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1 1775986740 RZBVVZWZGHYZLH-FQEVSTJZSA-N 381.907 5.707 0 50 GKAA CC(C)CN(CC(C)C)C(=O)c1ccccc1C(=O)N(CC(C)C)CC(C)C 1114077 CPWUKJUMEZVFJF-UHFFFAOYSA-N 388.596 5.195 0 50 GKAA Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccs2)cc1F 1121245 SOVMYASBECAWCL-UHFFFAOYSA-N 379.412 5.425 0 50 GKAA CC1=Nc2ccccc2N=C(NC(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 1128413 WQYDOUFKOYQSSS-OAQYLSRUSA-N 387.870 5.690 0 50 GKAA O=C(c1sc2cc(Cl)ccc2c1Cl)N1CCN(c2ccccc2)CC1 1184387 BSUUZPGGQMNQGH-UHFFFAOYSA-N 391.323 5.171 0 50 GKAA COc1ccc(C[C@H](c2nc3ccccc3[nH]2)[C@H](C)c2nc3ccccc3[nH]2)cc1 1205666 CYYBFUSTFOYCEL-LPHOPBHVSA-N 396.494 5.578 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(Cl)c(Cl)c1 1208997 LVLQRFGQMTZNSN-UHFFFAOYSA-N 398.249 5.757 0 50 GKAA CC(C)(C)NC(=O)c1ccccc1NC(=O)c1sc2ccccc2c1Cl 4727324 CVLAOSZLEOUEEU-UHFFFAOYSA-N 386.904 5.335 0 50 GKAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H](C(=O)c2cccc3ccccc23)C1 12299251 QHQJFZBAAPVSJX-OAQYLSRUSA-N 389.543 5.329 0 50 GKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)C1CCC1)C2 12331385 GKPUECNDACHHKV-UHFFFAOYSA-N 393.508 5.098 0 50 GKAA Cc1c(NC(=O)c2oc3c(Cl)cccc3c2C)noc1-c1ccccc1F 225735600 BJFISSQGEKJHRW-UHFFFAOYSA-N 384.794 5.749 0 50 GKAA COC(=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 253501648 IMNIZYXAQQBADI-CBRLPZKKSA-N 388.592 5.516 0 50 GKAA Cc1cccc(-c2nc(CCOCC(F)F)n(-c3ccc(Cl)cc3C)n2)c1 1875348280 LRDIPUKHBCRLJA-UHFFFAOYSA-N 391.849 5.029 0 50 GKAA Cc1cc(Br)c(F)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325839837 GTBUUTBLNJGLLB-UHFFFAOYSA-N 396.325 6.258 0 50 GKAA Cn1cc(C(F)(F)F)nc1C(=O)Nc1cc(Cl)ccc1Nc1ccccc1 2325861857 AOFIQEMZXLZSND-UHFFFAOYSA-N 394.784 5.088 0 50 GKAA O=C(Nc1ccccc1NC(=O)c1cc2ccccc2o1)c1cc2ccccc2o1 630760 LVJFUAFMMQYOBW-UHFFFAOYSA-N 396.402 5.684 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3)c3ccccc3n2)s1 651170 YBUJKSMIHORHDX-UHFFFAOYSA-N 376.456 5.917 0 50 GKAA Cc1cc2nc3n(c2cc1C)C(=O)[C@@H]1C2c4ccccc4C(c4ccccc42)[C@@H]31 843931 WYWPGAHRWQEBNN-SNDHGLFQSA-N 376.459 5.298 0 50 GKAA C[C@@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)S1 1063623 WEHOXLDTFKLIBW-LLVKDONJSA-N 386.348 5.651 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccc(Br)o3)n2)c(C)c1 1200292 RIQZLTNOIUXXLG-UHFFFAOYSA-N 377.263 5.035 0 50 GKAA FC(F)(F)c1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 1227214 CLDMPFDAJWFJIQ-UHFFFAOYSA-N 388.355 5.046 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1 1305154 ISEYTYXNAWWISG-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA Cc1ccc(C(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2079340 KTEDKAAJDDXNRK-SFHVURJKSA-N 395.458 5.638 0 50 GKAA O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)n2c1ccc1ccccc12 2529439 YOHVDKANJKISFA-UHFFFAOYSA-N 375.427 5.555 0 50 GKAA Cc1ccc(F)c(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)c1 2749515 MYWNBMZHWXKPRI-UHFFFAOYSA-N 385.442 5.548 0 50 GKAA Cc1ccc(SCCNC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 2835174 IJKIWMSJTPEBJB-UHFFFAOYSA-N 394.565 5.866 0 50 GKAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCc4ccccc4C3)c2c1 2868131 BTFHWTZSBLWKTF-UHFFFAOYSA-N 378.475 5.409 0 50 GKAA aggregator CCCOP(=O)(OCCC)C(NC(=O)c1ccccc1)=C(Cl)Cl 3121623 SDVGWMFJRNRAAL-UHFFFAOYSA-N 380.208 5.067 0 50 GKAA Fc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 6321618 UKOHEWLQXWXKOR-PXNSSMCTSA-N 384.863 5.783 0 50 GKAA COc1cccc([C@H]2CCCN2Cc2nc(-c3ccccc3Cl)oc2C)c1 12315236 QWDVLLPEVOLNAU-OAQYLSRUSA-N 382.891 5.649 0 50 GKAA S=C(Nc1ccc(Br)c(Cl)c1)Nc1ccccc1Cl 17076896 JNRXBQNZRCMHQM-UHFFFAOYSA-N 376.106 5.565 0 50 GKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@H]1c1nccs1 19953337 MWFNCJIWRAHJSF-INIZCTEOSA-N 393.434 5.462 0 50 GKAA FC(F)(F)c1cccc(CC[C@H]2CCCN(Cc3cncn3C3CC3)C2)c1 72143554 OOSWQAKVBMXMOV-QGZVFWFLSA-N 377.454 5.082 0 50 GKAA CC[C@@H](C)N1C(=O)CC[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 334163140 MKQHINWKFGKIPO-IERDGZPVSA-N 376.500 5.316 0 50 GKAA CO[C@@H](CC(C)C)c1nc([C@@H](Oc2ccc(Br)cc2)C(C)C)no1 1875331603 PKGOPGZDEJDOAO-HOTGVXAUSA-N 397.313 5.342 0 50 GKAA Clc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1 631181 ZJUKRSHFBZPEKF-JKSUJKDBSA-N 379.678 5.385 0 50 GKAA Cc1cc(Nc2ccc(I)cc2)c2cc(Cl)ccc2n1 948644 SEGPXGMSYMZHCJ-UHFFFAOYSA-N 394.643 5.545 0 50 GKAA COc1ccc(CSc2nc(-c3ccccc3)nc3c2COC(C)(C)C3)cc1 1060943 OJULTQYKTGLXQB-UHFFFAOYSA-N 392.524 5.296 0 50 GKAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@H](c2ccc(F)cc2)C3)cc1 1071189 AGROIRNDJVMTNL-GOSISDBHSA-N 391.442 5.040 0 50 GKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1ccc(Cl)cc1 2278242 QMIOGEYKCCUQQT-UHFFFAOYSA-N 398.314 6.653 0 50 GKAA O[C@H](CNc1cccc(Cl)c1)CN1c2ccccc2Sc2ccccc21 2981812 LCBNSUYQWHCTFW-QGZVFWFLSA-N 382.916 5.416 0 50 GKAA C[C@H](c1ccccc1)[C@H]1Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 2998876 VKSTVABDPQFJCU-VFNWGFHPSA-N 396.412 5.908 0 50 GKAA CCCCCC[C@H](C)Nc1cccc2c(N[C@@H](C)CCCCCC)cccc12 4759797 IHBDCHNRDUFLIV-VXKWHMMOSA-N 382.636 8.381 0 50 GKAA N=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1nccs1 5093843 JKKGUXPHBANSAW-RBCZPYDQSA-N 387.873 5.112 0 50 GKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1 8286802 DCLHTOCWAFLKJT-UHFFFAOYSA-N 391.254 5.430 0 50 GKAA CC(C)(C)c1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(C(C)(C)C)c1O 13924817 PKBNOIGJYHBNNM-RGEXLXHISA-N 377.484 5.332 0 50 GKAA CCCCN(CCCC)Cc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2 17179592 GCHKCOAUKVPGKC-UHFFFAOYSA-N 393.575 5.207 0 50 GKAA O=C(O)C[C@](O)(c1ccccc1)c1ccccc1Sc1ccc(Cl)cc1 95918195 UQWMTROGNOVSJT-NRFANRHFSA-N 384.884 5.202 0 50 GKAA CCCC[C@H](CC)COC(=O)[C@@H]1CCCC[C@H]1C(=O)OC[C@@H](CC)CCCC 256078336 DIMOQAGSNHTROK-FNAHDJPLSA-N 396.612 6.312 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257348344 DRMLZOPADVROSS-OTEGAZCASA-N 398.675 7.987 0 50 GKAA COC[C@@H](C)N(Cc1cccc(OC)c1)Cc1c(F)ccc(Cl)c1Cl 1529172432 HOVFMRRCDMKLIF-CYBMUJFWSA-N 386.294 5.178 0 50 GKAA CC(C)(C)C(=O)c1sc2nc(-c3cccnc3)cc(C(F)(F)F)c2c1N 804093 SMVPCYWPEJPUOK-UHFFFAOYSA-N 379.407 5.188 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 878016 WCOKSBLRLCUCND-UHFFFAOYSA-N 389.238 5.464 0 50 GKAA CC1(C)Nc2ccccc2-c2nnc(SCc3ccc(Cl)cc3)nc2O1 1168926 YYOUSWBTYMZZQZ-UHFFFAOYSA-N 384.892 5.025 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1cccc(Cl)c1Cl 1169834 BWNSNXCKLVBZEB-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1C 2078704 DMAXNEYDDWACRQ-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA Cc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1Br 2134853 BYSRJWRSSRDNJA-UHFFFAOYSA-N 393.495 5.970 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3Cl)ccc21 2965456 UORQPGCOUSATDV-UHFFFAOYSA-N 378.859 5.485 0 50 GKAA Cc1ccccc1CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1 4106585 FWIHTUJGWVPKOM-UHFFFAOYSA-N 397.503 5.468 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)COc1c(Cl)cc(Cl)cc1Cl 4543216 ZFGIQXUPWCODEQ-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA Cc1cc(C)c(C2=NN(c3ccccc3F)[C@@H](c3ccc(Cl)cc3)C2)c(=O)[nH]1 4625552 IQWOWURGRVGCDE-HXUWFJFHSA-N 395.865 5.140 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N([C@H]1CC[C@H](C)C1)CC2 5033053 ISLQETMKIRTGFE-FOMLIJIXSA-N 385.935 5.493 0 50 GKAA COc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccco3)=NN21 6794303 MWXOWQDECWUVOZ-LAUBAEHRSA-N 380.831 5.184 0 50 GKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccccc1)C2 55154640 FZJMHOJRPDEEBJ-UHFFFAOYSA-N 388.492 5.064 0 50 GKAA Cn1cc(CN2CC[C@H]2c2ccccc2)c(-c2ccc(Oc3ccccc3)cc2)n1 72462857 AAGHKGHKLSISOT-VWLOTQADSA-N 395.506 5.826 0 50 GKAA CCC[C@H]1CC[C@H](OC(=O)[C@H]2CC[C@H]([C@H]3CC[C@H](CCC)CC3)CC2)CC1 245189267 ITVBZSWXRMMPFS-NUUBBLISSA-N 376.625 7.301 0 50 GKAA O=C(Nc1sc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)c1ccccc1 1857798494 JNQMIYBMIGLSMO-UHFFFAOYSA-N 392.430 6.008 0 50 GKAA CC(C)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@]12C 2080749293 HVYWMOMLDIMFJA-DKDMAXJASA-N 386.664 7.389 0 50 GKAA O=C(NC[C@@H]1CC[C@H](c2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866317 HFBPHKGKHAANHB-CJXUKZFBSA-N 382.935 5.469 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3ccccc3C(C)=O)c3ccccc3n2)cc1 992948 OTMOGQCCCMKQHC-UHFFFAOYSA-N 397.430 5.332 0 50 GKAA CC(C)(C)CC(C)(C)c1ccc(OCCOC(=O)c2ccccc2C(=O)O)cc1 1761777 PISBLXDNMNZNFG-UHFFFAOYSA-N 398.499 5.334 0 50 GKAA O=C(c1ccccc1)[C@H](Sc1nc2ccccc2o1)c1ccc(Cl)cc1 1862589 WGLIADXLCOMFED-HXUWFJFHSA-N 379.868 6.198 0 50 GKAA COc1ccc(CSc2nnc(SC/C=C/c3ccccc3)s2)cc1 2209476 YRYUUKBQQGFTLQ-VMPITWQZSA-N 386.567 5.645 0 50 GKAA CCOc1ccc([C@H](CC(=O)c2ccccc2)Nc2ccc(Cl)cc2)cc1 2893117 ZIUJWCRFIDIZMO-QFIPXVFZSA-N 379.887 6.165 0 50 GKAA CC1(C)N(C(=O)C23CC4CC(CC(C4)C2)C3)C(C)(C)C(C)(C)C(C)(C)C1(C)C 4831018 YGYCKIWKIYNMFJ-UHFFFAOYSA-N 387.652 6.681 0 50 GKAA CCCCc1ccc(NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1 5946373 AGJVQPHBVXGPCY-UHFFFAOYSA-N 388.558 5.175 0 50 GKAA CC(C)Cc1ccc([C@H](C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 8667858 PVANBSOAJRYZAT-IBGZPJMESA-N 386.514 6.574 0 50 GKAA c1ccc(-c2ncn(C3CCN(Cc4ccccn4)CC3)c2-c2ccco2)cc1 65408765 FTSDHGLEEJWQBI-UHFFFAOYSA-N 384.483 5.042 0 50 GKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)[C@H]5CC[C@@]43C)[C@@H]12 257350098 USIJSSKINMDISQ-ZADKHKQISA-N 384.648 7.287 0 50 GKAA Cc1nc(-c2ccccc2NC(=O)N2C[C@H](c3ccsc3)O[C@H](C)C2)cs1 333071219 UYGVEWHMGHPPGZ-BFUOFWGJSA-N 399.541 5.174 0 50 GKAA Clc1ccc(-c2[nH]c3ccccc3c2[C@@H]2CCCN2Cc2ccccc2)cc1 334163129 MENYOUPBDZWQRF-QHCPKHFHSA-N 386.926 6.825 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 1775976165 KULRRXPNHLEEKF-RBUKOAKNSA-N 388.854 5.890 0 50 GKAA CC(C)[C@@H](C)C=C[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1857524270 DNVPQKQSNYMLRS-GOPVKASFSA-N 396.659 7.331 0 50 GKAA O=C(c1c[nH]cc1-c1ccccc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822819 QNXWBUSVFVXFIM-UHFFFAOYSA-N 380.875 5.019 0 50 GKAA Cc1cc(Br)c(OC(=O)Nc2cc(Cl)ccc2Cl)cc1C 640857 HLLKYYFBWZZLFW-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA O=C(O)[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 944016 SGUROLTYKJSAER-NRFANRHFSA-N 387.460 5.927 0 50 GKAA Clc1cc2c(cc1CSc1nc3ccccc3n1-c1ccccc1)OCO2 970253 FXMOGYMQJIJBIF-UHFFFAOYSA-N 394.883 5.700 0 50 GKAA Cc1ccc(-c2nc(-n3c(C)c4c(C)nnc(C)c4c3C)sc2C)cc1C 1109729 JRVAJDSAHRGNOA-UHFFFAOYSA-N 376.529 5.703 0 50 GKAA CN(Cc1ccccc1)C(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1O 1123505 QAAJDKJKNQYHAB-FQEVSTJZSA-N 379.887 5.226 0 50 GKAA C[P@](=O)(Nc1cccc(Br)c1)Oc1cccc(Cl)c1Cl 1230870 XOUJKYLCMPEUOS-HXUWFJFHSA-N 395.020 6.070 0 50 GKAA CC(C)(C)c1ccc(/N=c2\scc(C(C)(C)C)n2C(=O)c2ccoc2)cc1 2532366 YDAQHPNMHAZOEJ-ATJXCDBQSA-N 382.529 5.659 0 50 GKAA CC[C@@H](C)c1ccccc1OCCOc1ccc(C=O)cc1Br 2866740 SLYLNSAQJCBCGZ-CQSZACIVSA-N 377.278 5.233 0 50 GKAA O=C(Nc1ccccc1Sc1ccccc1)c1ccc(Br)cc1 5041442 NUVCKUHVCHDHPW-UHFFFAOYSA-N 384.298 5.853 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccccc3)cn2c1C 8583852 MUXOFTUXDXUBFK-UHFFFAOYSA-N 381.888 5.585 0 50 GKAA CCOc1ccccc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 13331627 OAMLIJSCWLTPER-UHFFFAOYSA-N 398.894 5.244 0 50 GKAA O=C(Oc1ccc(Cl)cc1)[C@H]1CCC[C@@H](C(=O)Oc2ccc(Cl)cc2)C1 15163042 LKGSNOLDPWBKGZ-OKILXGFUSA-N 393.266 5.311 0 50 GKAA Cc1cccc2cc(CN(C)CCCc3nccn3C)c(-c3cccs3)nc12 72432124 HBZDFAIHASTLLA-UHFFFAOYSA-N 390.556 5.070 0 50 GKAA O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCCCC[C@@H]1c1cccc(F)c1 91563504 XNNCVXHTEALJRH-OAQYLSRUSA-N 381.426 5.112 0 50 GKAA CCCCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c2ccccc12 170615105 ZMRGWBUGEUZAKY-KRWDZBQOSA-N 383.513 5.058 0 50 GKAA CC1(C)[C@H]2C[C@H]1[C@@H]1C(N)=C(c3ccccc3)[P@](=O)(Cc3ccccc3)[C@H]1C2 253487328 IRGYKPHHAIGJOT-PQLURHPXSA-N 377.468 5.942 0 50 GKAA Cc1ccc(C[C@H](c2nc3ccccc3[nH]2)[C@H](C)c2nc3ccccc3[nH]2)cc1 662804 WQKUPEGKMDLING-HKUYNNGSSA-N 380.495 5.878 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br 672558 JEOAHCUCNSZLAC-UHFFFAOYSA-N 397.272 5.454 0 50 GKAA COc1ccc(OC)c(NC(=O)c2ccc(C(C)(C)C)c(Br)c2)c1 675342 BQQCVRPPYUBJRU-UHFFFAOYSA-N 392.293 5.016 0 50 GKAA CC(=O)Nc1cc2c3c(c1)[C@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1 713582 XDWKNTZVNDNTEZ-GOTSBHOMSA-N 382.507 5.523 0 50 GKAA CC(=O)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccccc1 856823 KLYJIWGORYQXPF-BJKOFHAPSA-N 379.544 5.414 0 50 GKAA O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 940566 MWUQSPQEKVVGDL-UHFFFAOYSA-N 375.815 5.392 0 50 GKAA biogenic,in-vitro CC1CCN(CC(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)CC1 985229 JXLFFAAQUYVVSV-AREMUKBSSA-N 390.571 5.240 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(Cl)c(Cl)cc1Cl 1025162 JOUZBFAPACCNNC-UHFFFAOYSA-N 381.646 5.863 0 50 GKAA COc1cccc2c1N(C(=O)CC(C)C)C(C)(C)c1ssc(=S)c1-2 1074408 MIKZEONNIJGZLT-UHFFFAOYSA-N 379.572 5.842 0 50 GKAA S=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)Nc1cccc2ccccc12 1080141 IVFYIIZEZJXFKE-UHFFFAOYSA-N 385.536 5.687 0 50 GKAA CC(C)c1ccc([C@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1 1128854 CJHBYQHSQFDMDI-RTBURBONSA-N 397.320 5.310 0 50 GKAA O=C1C[C@@H](c2ccccc2Cl)Cc2c1cnn2-c1nc2ccccc2s1 1132601 XLBRLXMENWKZMQ-LBPRGKRZSA-N 379.872 5.048 0 50 GKAA COc1ccc2oc(=O)c(-c3csc(Nc4cccc(Cl)c4)n3)cc2c1 1174050 TXSMKBAUNXCSEY-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA O=Cc1ccc(Oc2c(F)c(F)c(Oc3ccc(C=O)cc3)c(F)c2F)cc1 1232056 OLSSPIZDUNVTIK-UHFFFAOYSA-N 390.288 5.453 0 50 GKAA COP(=O)(OC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 2870079 PHCKGQHYZYQFCB-OAHLLOKOSA-N 393.729 5.955 0 50 GKAA Clc1cccc([C@H]2CC(c3ccc4ccccc4c3)=NN2c2ccccc2)c1 4118623 CIELYSQVXXJVBF-RUZDIDTESA-N 382.894 6.849 0 50 GKAA O=c1cc(-c2ccccc2)c2ccc(OCc3cccc4ccccc34)cc2o1 5235494 OIGCXMOFKWFIKY-UHFFFAOYSA-N 378.427 6.192 0 50 GKAA Cc1cc(OCc2cccc3ccccc23)c2c(-c3ccccc3)cc(=O)oc2c1 5235496 WAHYFUSSDZGOHL-UHFFFAOYSA-N 392.454 6.501 0 50 GKAA CC(C)Oc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)cc1 12705157 RACBDFLDLNZJBH-LJQANCHMSA-N 398.522 5.244 0 50 GKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2C(C)(C)C)cc1 15074225 ZXRXZGRSZBBFGN-HSZRJFAPSA-N 375.516 5.272 0 50 GKAA COc1ccccc1[C@H](c1ccccn1)[C@@](C)(O)c1ccc(Cl)cc1Cl 71767203 YGKHPCYFXJLQFE-RTWAWAEBSA-N 388.294 5.437 0 50 GKAA O=C(Nc1cc(F)ccc1Oc1ccccc1)c1csc([C@@H]2CCCO2)n1 129636825 WHLUNVKRMCVMRJ-SFHVURJKSA-N 384.432 5.178 0 50 GKAA Cc1cc(C(=O)Nc2cc3c(cc2F)NC(=O)CC3)sc1-c1ccc(F)cc1 163059623 CDXGBHYDPCPSIX-UHFFFAOYSA-N 398.434 5.139 0 50 GKAA Cc1ccc(-c2c([C@H]3CCC(=O)N3Cc3ccccc3)[nH]c3ccccc23)cc1 334163594 YJVYYJQWNULGHW-HSZRJFAPSA-N 380.491 6.007 0 50 GKAA CC1(C)CCC(c2csc(NC(=O)[C@@H]3CCCN3C3CCCC3)n2)CC1 1875357208 XDIYODOIXGYMLE-SFHVURJKSA-N 375.582 5.172 0 50 GKAA CC(C)[C@@H](Sc1ccccc1)C(=O)N1CC(C)(C)[C@@H]1c1nccn1CC1CC1 2325828722 PJINDUGYIBMYMP-UXHICEINSA-N 397.588 5.020 0 50 GKAA O=C(c1[nH]c2ccc(Cl)cc2c1Cl)N1CCC(Cc2nccs2)CC1 2325875221 KGMCSOSPVUPTKO-UHFFFAOYSA-N 394.327 5.026 0 50 GKAA Clc1ccc2c(c1)OCCC[C@@H]2NCc1ccc2oc3ccccc3c2c1 2325878160 GTXPOZQDYCOSDW-FQEVSTJZSA-N 377.871 6.243 0 50 GKAA O=C(Nc1ccc(OCc2nc3ccccc3s2)cc1)c1ccc(Cl)cc1 625338 UHPHWWWBVBGYGK-UHFFFAOYSA-N 394.883 5.781 0 50 GKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N[C@@H](C)c1cccc(OC)c1 648385 MIICWRACPJRLMF-YVEFUNNKSA-N 382.287 5.037 0 50 GKAA Clc1ccccc1-c1nc(Nc2ccc3c(c2)OCCO3)c2ccccc2n1 752808 GIQSTMDINVARNF-UHFFFAOYSA-N 389.842 5.465 0 50 GKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1145066 XYEGLLYJJFDLAA-INIZCTEOSA-N 392.455 5.063 0 50 GKAA CCOc1ccccc1NC(=O)CCC(=O)c1ccc(Oc2ccccc2)cc1 1167943 PDPOIEAGBURGGX-UHFFFAOYSA-N 389.451 5.479 0 50 GKAA c1ccc(CNc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1 1815102 WHEXMOHKCSLLDV-UHFFFAOYSA-N 377.447 6.169 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccccc4)c3n2)cc1OC 2733786 DEBGKMAVUXYGLO-UHFFFAOYSA-N 395.409 5.351 0 50 GKAA C[C@H](CCc1ccccc1)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2991556 PGEIFQJOOAWORK-XXBNENTESA-N 375.537 5.658 0 50 GKAA O=C(C1CCCCC1)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 11869632 NVHGDIRZGPBASD-UHFFFAOYSA-N 385.891 5.014 0 50 GKAA CC[C@@H](NC(=O)Nc1cc(Cl)ccc1OC)C12CC3CC(CC(C3)C1)C2 17077114 ZWZOSGQARGQSCT-IPAUSASBSA-N 376.928 5.465 0 50 GKAA O=C(NCC12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2)c1ccc(Cl)cc1 18068523 RVLPHTRRQUXHLR-ISVJADKWSA-N 379.931 5.608 0 50 GKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)c(F)c1 20271641 MINYESMJPUOQCU-HSZRJFAPSA-N 376.431 5.056 0 50 GKAA Fc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cc1 20602985 JQTRDLQVTGLVDL-UHFFFAOYSA-N 397.375 6.181 0 50 GKAA Cc1c(C=O)[nH]c(C2=CC3=C[C@@H](c4[nH]c(C=O)c(C)c4C)CC[C@H]3CC2)c1C 25759865 UJBRPXAXOXUXLF-ROUUACIJSA-N 376.500 5.499 0 50 GKAA C[S@@](=O)Cc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)s2)c1 115263191 ORYIBXQHEJHFQI-VWLOTQADSA-N 389.929 5.199 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)N1CCCC[C@H]1CCc1cccs1 952974247 NLXFFVFHKPKPHU-SFHVURJKSA-N 380.513 5.339 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2N(C)Cc2ccccc2)c2c(c1)[C@@H](C)CCN2 2325842882 MASPXGPNKYBTRZ-IBGZPJMESA-N 399.538 5.803 0 50 GKAA CC1(C)CC(=O)C([C@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1 834745 ABRCJYCWTUTXKV-UZLBHIALSA-N 394.511 5.609 0 50 GKAA CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C1=O 1186815 LKIHXFZPUGYLNN-SXGWCWSVSA-N 394.279 5.239 0 50 GKAA Fc1ccc(Nc2nc(-c3ccc(Br)cc3)nc3ccccc23)cc1 2306189 XENDWALOMKUEBA-UHFFFAOYSA-N 394.247 5.942 0 50 GKAA Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)Nc3nncs3)c2C)cc1 5048542 PZHCSKPPZCOCLC-UHFFFAOYSA-N 394.887 5.276 0 50 GKAA CCc1noc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1C 11874361 PALPILGDLFLOQD-DEOSSOPVSA-N 399.494 5.123 0 50 GKAA CCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccc(C)c(C)c3n2)cc1 17080882 PPRUNUPMCVKUKM-UHFFFAOYSA-N 395.506 5.406 0 50 GKAA O=C(O)CCCCCCCCCCCCCCCCCCCBr 34411109 XFRBTQMRZOIMKM-UHFFFAOYSA-N 391.434 7.488 0 50 GKAA C1=C(Oc2ccccc2)CCN(CCCN(c2ccccc2)c2ccccc2)C1 39281600 NDSSAGBYFWYICD-UHFFFAOYSA-N 384.523 5.883 0 50 GKAA Cc1ccc(Nc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)nn1 72446873 BEOYLUNOPWRBGE-UHFFFAOYSA-N 380.451 5.448 0 50 GKAA Cc1cccc([Si](Cc2ccccc2)(Cc2ccccc2)c2cccc(C)c2)c1 169817247 PZXRPHYZHGBKPH-UHFFFAOYSA-N 392.618 5.430 0 50 GKAA COc1ccc(Br)cc1[C@@H]1CC(=O)Nc2c1ccc1ccccc21 708315 SJBAVHNLLMFRMI-MRXNPFEDSA-N 382.257 5.085 0 50 GKAA O=C(OCc1cccc(Br)c1)c1ccccc1C(=O)c1ccccc1 935788 WSNAPMCNXVVTHP-UHFFFAOYSA-N 395.252 5.037 0 50 GKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1 1157690 UZDWYNJHUXQQGB-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1cccc2ccccc12 1178379 JQIJYPVEBLTGIR-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA COc1ccc(Br)cc1C(=O)Nc1cc(Cl)ccc1Cl 1180326 NOBQBFHSGNYUQD-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c2c1 2079430 CYFKGPIDGLXLTF-SFHVURJKSA-N 395.458 5.638 0 50 GKAA CCCOC(=O)c1c(NC(=O)c2cc(C)c(C)s2)sc2c1CCCC2 2732684 UGLONILHTPKBJF-UHFFFAOYSA-N 377.531 5.124 0 50 GKAA COc1ccc(-c2ccccc2)cc1NCc1ccc(OCc2ccccc2)cc1 2894153 CPMSCQWXPMGLTD-UHFFFAOYSA-N 395.502 6.553 0 50 GKAA O=C(Nc1ccc(F)c(F)c1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2922149 WLVGBKIOGLTLMI-UHFFFAOYSA-N 394.808 6.086 0 50 GKAA Cn1ccnc1[C@H]1CCCCN1Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 11754050 KVNAGWWVWWKERW-HSZRJFAPSA-N 397.526 5.204 0 50 GKAA Cc1nc(NCc2ccsc2)sc1-c1ccn(Cc2ccccc2F)n1 12163485 JKJYNXXOYVFIJJ-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2Cl)cc1 12276073 IARWOUGKXQDMNM-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA CSc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cc1 12751447 CZKKRHQGCRIGOU-INIZCTEOSA-N 387.932 5.105 0 50 GKAA COc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1 13482362 KFVULQMXFMTEBH-VINFYQEGSA-N 375.512 5.480 0 50 GKAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2cccc3cnccc23)C1 15074593 RNCCLBXRJOACFL-IBGZPJMESA-N 376.525 5.052 0 50 GKAA FC(F)(F)c1ccc(Cl)c(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 17081777 KOFCHSYLPLGXPA-UHFFFAOYSA-N 399.652 6.475 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccccc3)C[C@@H]21 216139593 XUADVRZGBOSBDR-REWPJTCUSA-N 390.870 5.591 0 50 GKAA FC(F)(F)c1cc(Br)cc(NC(=S)NCc2cccs2)c1 743008006 KNDMMDCFIGCTIW-UHFFFAOYSA-N 395.269 5.016 0 50 GKAA Clc1ccc(N=c2[nH]c(-c3ccc(Oc4ccccc4)cc3)cs2)cn1 2325824103 PHIUMVQHXVCRAY-UHFFFAOYSA-N 379.872 5.816 0 50 GKAA Cc1ccc(-c2noc(COc3ccc(C(C)C)cc3Br)n2)cc1 1145356 PFXHAHGGNWFGQH-UHFFFAOYSA-N 387.277 5.510 0 50 GKAA Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccc(F)cc3)c3ccc(C)cc32)cc1 2059432 VYUJSNPJDQYXJO-JPYJTQIMSA-N 388.486 6.035 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Nc3cccc(C)c3)c2C(N)=O)C1 2764399 JFNMMDDUSLIZNL-AWEZNQCLSA-N 399.560 5.341 0 50 GKAA CCN(CCOC(=O)Nc1ccc(C)cc1C)C(=O)Nc1ccc(C)cc1C 4583094 DCGQUQVBXKJSQM-UHFFFAOYSA-N 383.492 5.023 0 50 GKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(-c2cccs2)nc2ccccc12 5005431 VERHTGQDMUFFNQ-UHFFFAOYSA-N 388.536 5.662 0 50 GKAA CC[C@@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 5932901 BIAVGWDGIJKWRM-HXUWFJFHSA-N 382.463 5.489 0 50 GKAA investigational Cc1ccccc1-c1cc(C(=O)NCc2ccco2)c2cccc(Cl)c2n1 6789868 QLUHQSXHMJXJKU-UHFFFAOYSA-N 376.843 5.387 0 50 GKAA CC(C)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@@]12C 16889999 HVYWMOMLDIMFJA-GWNZPOIFSA-N 386.664 7.389 0 50 GKAA biogenic,in-vivo c1ccc2o/c(=N\c3cccc4ccccc34)c(-c3nc4ccccc4[nH]3)cc2c1 17130851 WXGMIBODZZYKIZ-WCTVFOPTSA-N 387.442 6.362 0 50 GKAA CCOc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN12 25583133 INIPQXRBSIXCMO-QPPBQGQZSA-N 388.442 5.467 0 50 GKAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 147165334 VWKJCCARGYKAHQ-SFURRIIMSA-N 382.592 5.690 0 50 GKAA Cl[C@]1(c2ccccc2)C[C@@H]1c1ccccc1[C@H]1C[C@]1(Cl)c1ccccc1 252428366 ZTMAZDZHIQGQFI-LWSSLDFYSA-N 379.330 6.930 0 50 GKAA O=C1c2ccccc2[C@@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 252500435 SVQPPIHQBQJZGX-SANMLTNESA-N 389.454 5.668 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1CC=C2I 257348532 GRWGYUOEHBHMFM-AUTURXRWSA-N 384.345 6.348 0 50 GKAA Cc1nc(-c2ccccc2NC(=O)N2C[C@H](C)O[C@@H](c3ccsc3)C2)cs1 333071227 UYGVEWHMGHPPGZ-ORAYPTAESA-N 399.541 5.174 0 50 GKAA CC[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1C(C)=O 409414169 QBDHHZLEIBPNSS-GFGWDALNSA-N 386.576 5.722 0 50 GKAA Cc1oc2ccc(OCC(=O)c3ccc(Cl)cc3)cc2c1C(=O)OC(C)C 623758 USNHUCAQTGKBIM-UHFFFAOYSA-N 386.831 5.222 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2 970535 LVJHUFRZGNIGMN-UHFFFAOYSA-N 376.481 5.050 0 50 GKAA Cc1cc(C)c(N2C(=O)C[C@]3(CC3(c3ccccc3)c3ccccc3)C2=O)c(C)c1 1149196 QOIIYQWKHURKMW-SANMLTNESA-N 395.502 5.252 0 50 GKAA CC[C@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 1200821 ZXVTYUXJZJUIBW-NSHDSACASA-N 392.908 5.347 0 50 GKAA Cc1cc(C)c(NC(=O)[C@H]2CCCCN2C2C3CC4CC(C3)CC2C4)c(C)c1 1227814 DAZNHXYKNYGEKB-LZQJVVKJSA-N 380.576 5.230 0 50 GKAA Cc1ccc(C)n1-n1c(C)nc2scc(-c3ccc(C(C)(C)C)cc3)c2c1=O 1465665 RVONLPUKULKMNI-UHFFFAOYSA-N 391.540 5.461 0 50 GKAA O=C(Nc1nnc(-c2ccc(Cl)cc2Cl)s1)Nc1ccccc1F 2327688 FOFZEAOCVCTATI-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA CCOc1ccc(NC(=O)CCC(=O)c2ccc(Oc3ccccc3)cc2)cc1 2982663 VWMWIUGCSQEYOJ-UHFFFAOYSA-N 389.451 5.479 0 50 GKAA CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1 3805769 UAWXGRJVZSAUSZ-UHFFFAOYSA-N 379.887 5.685 0 50 GKAA investigational O[C@@H](c1ccccc1)c1cc2cc(Br)cc(Br)c2o1 4050509 JQTKEBYWPXCVTM-AWEZNQCLSA-N 382.051 5.040 0 50 GKAA Cc1cc(C)c2c(c1)C(c1c[nH]c3ccccc13)(c1c[nH]c3ccccc13)C(=O)N2 5013481 PRHQJVJHHPTKKX-UHFFFAOYSA-N 391.474 5.553 0 50 GKAA C[C@H](NCc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1)c1ccccc1 11843588 OOGFFCIWBVICCZ-IBGZPJMESA-N 383.495 5.730 0 50 GKAA CCn1cc(CN2CC[C@@H](c3cccc(F)c3)Sc3ccccc32)c(C)n1 11913549 UEJNTKDKJHEKKG-NRFANRHFSA-N 381.520 5.594 0 50 GKAA Cc1occc1C(=O)N1CCC[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 14980910 KWHYIYXFYUNYFU-IBGZPJMESA-N 389.451 5.115 0 50 GKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2sccc2C)C3)cc1 14989657 PVMAHKLLSRBCAA-UHFFFAOYSA-N 395.524 5.135 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1 253370779 VWKJCCARGYKAHQ-QNPCFMQXSA-N 382.592 5.690 0 50 GKAA C[C@H](CCCC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 257347922 YXJMBNZJWHFDLY-YACBLNFVSA-N 389.624 5.298 0 50 GKAA CCC[C@@H](Nc1cnn(-c2ccncc2)c1)c1ccc(Oc2ccccc2)cc1 2325822253 MMKPPVLDDDJMQD-XMMPIXPASA-N 384.483 6.013 0 50 GKAA CCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)C(F)(F)F 685919 GFXPSFQWCRWDKT-UHFFFAOYSA-N 385.407 5.216 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)Cc1ccccc1 1216715 KDEQDUHFRZLRMB-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1217317 YIJIGTRLMAZKRE-QPJJXVBHSA-N 389.295 5.385 0 50 GKAA COC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(C(C)(C)C)cc1 2091499 BAAUPFPLQJUHRN-UHFFFAOYSA-N 399.537 5.813 0 50 GKAA aggregator Cc1scc(C(=O)NC2CCCCCCCCCCC2)c1-c1ccccc1 2111474 XABKEIPRXKQKRZ-UHFFFAOYSA-N 383.601 7.127 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(OC)c1 2763009 IUFWMXOYXRRYBO-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA Cc1cccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2811364 HKIGJVFKQNXCOW-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA CCCCCC1CCC(c2nnc(SCC(=O)c3ccc(C)cc3)o2)CC1 4036480 XBWPWJKXRMAGQM-UHFFFAOYSA-N 386.561 6.207 0 50 GKAA O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccc(F)cc1 4541770 SLSDMGGZELJCLR-UHFFFAOYSA-N 383.033 5.457 0 50 GKAA CCCC(=O)Nc1nc2ccc(NC(=O)c3cc4ccccc4o3)cc2s1 4820611 IYSOIVAMJRSOHU-UHFFFAOYSA-N 379.441 5.033 0 50 GKAA Cc1csc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)n1 17057653 RQDKMBUYRPOLBT-UHFFFAOYSA-N 383.256 5.183 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)s1 20604734 NBRKYGSXTQJIJO-UHFFFAOYSA-N 391.393 5.869 0 50 GKAA C[C@H](c1ccccc1)n1c(NC(=O)c2nc(Cl)cs2)nc2ccccc21 225721564 JXAMZPOEGUPZEH-GFCCVEGCSA-N 382.876 5.008 0 50 GKAA C[C@@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C(=S)N3CCCCC3)cc21 226074765 RXWRQXVVHGRDBU-LJQANCHMSA-N 392.612 6.140 0 50 GKAA O=C1CC[C@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccccc1 334163450 SMFWFPUSBXGJAX-JOCHJYFZSA-N 384.454 5.838 0 50 GKAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 996668 CSUQUVFXCUYWOY-JTQLQIEISA-N 392.204 5.727 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1 1146656 UKMSRLPIINTBFT-UHFFFAOYSA-N 378.497 5.550 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)C(Cl)(Cl)Cl)c3C)nc2c1 1206296 MRSGEKWZSCBADZ-UHFFFAOYSA-N 397.689 5.729 0 50 GKAA COc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1Br 1208361 KYNDVUHGMNADLD-UHFFFAOYSA-N 394.268 5.281 0 50 GKAA Cc1ccc2oc(C(=O)Nc3ccc(-c4nc5ccccc5o4)cc3)c(C)c2c1 1217195 JSRJECXSOORBFD-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA Cc1cccc2c1[C@](C)(c1ccccc1)CC(C)(C)N2C(=O)Cc1ccccc1 2493626 ANBBTIOYJKWLPT-MHZLTWQESA-N 383.535 6.059 0 50 GKAA O[C@H](CSc1cccc2cccnc12)Cn1c2ccccc2c2ccccc21 2842303 DEQNKYFSFFAYMH-SFHVURJKSA-N 384.504 5.496 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(CC)cc3)c3ccccc3n2)cc1 2922174 DGUFLJUUKYSAAF-UHFFFAOYSA-N 396.490 6.115 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 4084617 DNVPQKQSNYMLRS-PAWLVPEASA-N 396.659 7.331 0 50 GKAA biogenic,in-vitro Fc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@@H](c3cccs3)C2)cc1 4491740 PJBQRNOOFAQKOR-GOSISDBHSA-N 390.405 6.262 0 50 GKAA COc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1 4657397 DHVAQVODCJVOER-UHFFFAOYSA-N 377.528 5.333 0 50 GKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4911455 FLQMWERPUQZCMW-QGZVFWFLSA-N 399.918 5.626 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)Nc3cc(C)n(C)n3)c2c1 6924178 KEEMCMHVKBLPLQ-UHFFFAOYSA-N 384.483 5.121 0 50 GKAA CC[C@H](C)n1c(S)nnc1COc1ccc2cc(Br)ccc2c1 8326958 LSNGJWLYDZSMBH-NSHDSACASA-N 392.322 5.033 0 50 GKAA Cc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 9065056 XJLGOAVJVGDLTA-UHFFFAOYSA-N 379.272 5.464 0 50 GKAA Cc1oc(-c2ccc(F)cc2F)nc1CN1CCC(OCc2ccccc2)CC1 12583331 VSSQVLKRNBVKRB-UHFFFAOYSA-N 398.453 5.109 0 50 GKAA Brc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)cc1 19893761 ZWFKIXZXLGPQOX-YLJYHZDGSA-N 395.256 5.284 0 50 GKAA CCOC(=O)/C1=C(\OP(=O)(OCC)OCC)CCCCCCCCCC1 43198969 IFLXTIIHBHOBSN-ZCXUNETKSA-N 390.457 5.916 0 50 GKAA Fc1cc(-c2ccccc2NCc2csc([C@@H]3CCCO3)n2)cc(F)c1F 134868620 MFCKOFVNBQMQDE-SFHVURJKSA-N 390.430 5.691 0 50 GKAA CC(C)c1ccc(-c2nc(C(=O)N3CCSc4ccncc43)cs2)cc1 175722859 GLTQLUGRQUSVMK-UHFFFAOYSA-N 381.526 5.081 0 50 GKAA C[C@@H]1Oc2c(C(=O)N3CCC[C@@H](c4nc5ccccc5s4)C3)cccc2[C@H]1C 252445422 VPCOISIMLIMUHM-HRCADAONSA-N 392.524 5.201 0 50 GKAA O[C@H](CN[C@@H]1CC[C@@H]2[C@@H]1CC[C@@H]1[C@@H]3CCCC[C@H]3CC[C@@H]21)COc1ccccc1 299872886 YZKAOVPFSARZJY-IJKCCZRHSA-N 397.603 5.037 0 50 GKAA C[C@@H](OC(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2n1C(F)F 1875343930 YNSYOGPZGVBFSB-CQSZACIVSA-N 386.442 5.938 0 50 GKAA N[C@@H](CCNC(=O)Nc1cc(-c2ccccc2)ccc1Cl)Cc1ccccc1 2325866288 GVJUXKDSDUOGHQ-FQEVSTJZSA-N 393.918 5.089 0 50 GKAA Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1C 649022 CURKFFZYFPIGGV-UHFFFAOYSA-N 392.409 5.203 0 50 GKAA CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(C(F)(F)F)c2c1N 908430 VZKFPJQPYTYYIB-UHFFFAOYSA-N 399.463 5.108 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSCc2ccccc2)s1 1085812 JOCRXPVFCBTFNZ-UHFFFAOYSA-N 390.921 5.269 0 50 GKAA aggregator O=C(Nc1cccc(-c2cn3ccsc3n2)c1)c1ccc(Br)cc1 1117359 YCUGKECYRJZNEE-UHFFFAOYSA-N 398.285 5.078 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 1147687 VCJQCKGIRPYHSR-KGENOOAVSA-N 377.871 5.836 0 50 GKAA Cc1ccc(-n2sc3c(c2=S)-c2cccc(C)c2NC3(C)C)cc1Cl 1826702 JGGGZBDFVKCBKK-UHFFFAOYSA-N 386.973 6.866 0 50 GKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1Cl 2850404 MEJLVISGNDNLDE-SECBINFHSA-N 389.076 5.162 0 50 GKAA CC(C)(C)c1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 4183299 UGHVHVMNCREZFX-UHFFFAOYSA-N 394.927 7.102 0 50 GKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 4311610 KLQZPKLIYCUYQS-UKILVPOCSA-N 384.479 5.636 0 50 GKAA O=C(/C=C/c1ccccc1Cl)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 12453497 BYOWUJYPJXOZIE-XNTDXEJSSA-N 395.930 5.723 0 50 GKAA O=C1CC[C@H](N2CC[C@@H]3CCCC[C@H]3C2)CCN1Cc1ccc2ccccc2c1 14960757 DOFQGSKQSATEIK-HVCNVCAESA-N 390.571 5.233 0 50 GKAA Cc1cccc([C@H](Sc2ccccc2N)[C@@H]2COc3ccccc3C2=O)c1 45027545 GKJOSTZAAOWRNL-JPYJTQIMSA-N 375.493 5.302 0 50 GKAA Cn1cc(CN2CC[C@@H]2c2ccccc2)c(-c2ccc(Oc3ccccc3)cc2)n1 72462856 AAGHKGHKLSISOT-RUZDIDTESA-N 395.506 5.826 0 50 GKAA CC(C)(c1ccc(Br)cc1)N(Cc1nccn1C(F)F)C1CCC1 225423548 IYQRFVOJQXONJT-UHFFFAOYSA-N 398.295 5.331 0 50 GKAA CCN(Cc1ccccc1F)C(=O)c1ccc(-c2ccc(C(C)C)nn2)cc1 534655093 KKZDTCOPQVGQSX-UHFFFAOYSA-N 377.463 5.068 0 50 GKAA CCO[C@@H]1C[C@H](NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)C1(CC)CC 1875343041 OBRFFOOXFPIRDH-XWWLFXRTSA-N 375.597 5.473 0 50 GKAA FC(F)(F)c1cccc(-n2nc(-c3ccccn3)nc2C2CCC3(CC2)CC3)c1 1875347617 RFCFJKOYDYYLAF-UHFFFAOYSA-N 398.432 5.786 0 50 GKAA CCC(=O)c1c(-c2ccccc2)nc2n(Cc3ccccc3)c3ccccc3n12 759250 KHGLTKOZZWPICP-UHFFFAOYSA-N 379.463 5.597 0 50 GKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccs2)c2ccccc2)C[C@H]1C 887807 QOQHHUHARCNNOT-IERDGZPVSA-N 390.508 5.281 0 50 GKAA Cc1ccc(NC(=O)COc2ccccc2C(C)(C)C)c(Br)c1 939721 SBHRAHOAKZYECC-UHFFFAOYSA-N 376.294 5.073 0 50 GKAA O=C(Oc1ccc(Cl)cc1)[C@H]1CCC[C@H](C(=O)Oc2ccc(Cl)cc2)C1 1193828 LKGSNOLDPWBKGZ-KBPBESRZSA-N 393.266 5.311 0 50 GKAA Cc1cccc(C(=O)N[C@H](Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)c1 1787014 RTDUOJOGZDCQBO-KRWDZBQOSA-N 385.722 5.150 0 50 GKAA Cc1ccc([C@@H](NC(=O)[C@@H](c2ccccc2)C2CCCC2)c2ccccc2)cc1 2349429 YANTXYVDNIRXEZ-UIOOFZCWSA-N 383.535 6.175 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Oc3ccccc3C)c2c1 2578176 JDJVDQIGNKRUPE-UHFFFAOYSA-N 387.866 6.391 0 50 GKAA Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 2658953 KJBOYUHLXJTQGY-UHFFFAOYSA-N 398.384 5.518 0 50 GKAA CN(CCOCCOc1cccc(Oc2ccccc2)c1)Cc1ccccc1 2822040 JFQVOHHXNBNTEE-UHFFFAOYSA-N 377.484 5.006 0 50 GKAA O=C(c1ccccc1)c1ccc(OCCn2c3ccccc3c3ccccc32)cc1 2992025 YKGATSVPBVNWME-UHFFFAOYSA-N 391.470 6.105 0 50 GKAA OC(CSc1ccc(Cl)c(Cl)c1)(c1ccccc1)c1ccccc1 3128434 QODIASDXCNQUFK-UHFFFAOYSA-N 375.320 6.022 0 50 GKAA CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1 3791931 ODADKLYLWWCHNB-LDYBVBFYSA-N 396.615 7.984 0 50 GKAA endogenous,in-man COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCCCC2)cc1 4715945 DQUOYOVNSNFZAS-FQEVSTJZSA-N 382.891 5.553 0 50 GKAA Cc1ccc(C(c2c(O)ccc3ccccc23)c2c(O)ccc3ccccc23)cc1 4794131 MCIXKEOILFCYRA-UHFFFAOYSA-N 390.482 6.893 0 50 GKAA CCCCn1c([C@@H]2CC(=O)N(c3cccc4ccccc34)C2)nc2ccccc21 5042114 FHZXEICKYZFTNJ-LJQANCHMSA-N 383.495 5.510 0 50 GKAA COC(=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 253501649 IMNIZYXAQQBADI-XJXMMCRJSA-N 388.592 5.516 0 50 GKAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cccc(Br)c1 671770 COZJACKBELACJX-UHFFFAOYSA-N 395.228 5.103 0 50 GKAA Cn1c(CC(=O)NCc2ccccc2)c(Sc2ccccc2)c2ccccc21 704937 FFBLKOSEZMMNDO-UHFFFAOYSA-N 386.520 5.188 0 50 GKAA Cc1cc(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)ccc1Cl 1149718 BZDFVBULQGOKFU-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA Cc1oc2cc(OCc3ccccc3)ccc2c(=O)c1Oc1ccc(F)cc1 1155198 WEXAANFKXBOIKA-UHFFFAOYSA-N 376.383 5.612 0 50 GKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2c1ccc1ccccc12 2529437 BNZGONQOABWGRV-UHFFFAOYSA-N 393.442 5.653 0 50 GKAA Cc1oc(-c2ccccc2Cl)cc1-c1nn2c(-c3ccco3)nnc2s1 2706918 CANBSSIQYMZPMD-UHFFFAOYSA-N 382.832 5.335 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc2ccccc12 2836015 ZNBMOLYWJZRVHF-DFBJGRDBSA-N 392.502 6.432 0 50 GKAA O=C(Nc1nnc(CCc2ccccc2)s1)c1ccc(-c2ccccc2)cc1 2849122 VAVIRYUHHXZFIT-UHFFFAOYSA-N 385.492 5.243 0 50 GKAA CC(C)c1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 2908099 JIQXKCCKBHZXPI-UHFFFAOYSA-N 392.330 5.471 0 50 GKAA aggregator O=C(c1cccs1)n1c(-c2ccccc2)cs/c1=N\c1ccc(Cl)cc1 6927877 NBGJFFXDIYIQBM-XDOYNYLZSA-N 396.924 5.852 0 50 GKAA Cc1cnccc1CN(C)C(=O)C[C@H](c1ccccc1)c1ccccc1Cl 15078856 USEJDICZVDZTDY-OAQYLSRUSA-N 378.903 5.224 0 50 GKAA O[C@@](CNCc1ccc(Cl)cc1Cl)(c1ccccc1)c1ccc(F)cc1 20365960 IIIMYUBGOIQKHP-NRFANRHFSA-N 390.285 5.158 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(F)cc3)nc21 20603940 BELCKXSXRYRLJU-SECBINFHSA-N 379.407 5.169 0 50 GKAA COc1ccccc1-c1ccc(C(=O)N2CCC[C@@H](c3ccccc3)CC2)cn1 71757202 FYKQLTJFHKQJHA-HXUWFJFHSA-N 386.495 5.167 0 50 GKAA COc1ccc(CC(=O)c2cn(CCC3CCCCC3)c3ccccc23)cc1 96024545 NOIUUSTZQAOQAS-UHFFFAOYSA-N 375.512 6.046 0 50 GKAA in-vitro O=C1CC[C@H](N2CCC[C@H](c3ccccc3)C2)CCN1Cc1ccccc1Cl 885938970 KTSHULMOZSFPSP-UNMCSNQZSA-N 396.962 5.101 0 50 GKAA Cc1ccc(NC(=O)N[C@H](c2ccc(Cl)cc2)c2cccc(C3CC3)c2)cc1 1875318888 YLAXMBZUVQCVHP-HSZRJFAPSA-N 390.914 6.437 0 50 GKAA Clc1ccc([C@@H]2CCC[C@@H]2NCCCCOc2ccccc2)cc1Cl 2325840890 WJGBYUGTZNYCED-RXVVDRJESA-N 378.343 6.078 0 50 GKAA O=C(CSCc1ccc(Br)cc1)Nc1cccc2ccccc12 1063418 GLFNBLWYRHUVBR-UHFFFAOYSA-N 386.314 5.474 0 50 GKAA Cc1noc(C)c1CSc1nnc2scc(-c3ccc(Cl)cc3)n12 1098251 IAHCQGLYLNWBNM-UHFFFAOYSA-N 376.894 5.008 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1 1208134 STLRJXSDSBEEGU-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nc2sc(C)c(C)c2c1=O 2522463 RZCBOBLCQZGKCQ-UHFFFAOYSA-N 399.368 5.694 0 50 GKAA O=C(CCc1ccccc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 2837787 OVENNYVMBRIXIY-UHFFFAOYSA-N 384.306 5.832 0 50 GKAA COCc1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1-c1ccccc1 2882133 CCBCNHZDDDSNGS-UHFFFAOYSA-N 383.373 5.229 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1F)Nc1ccccc1-2 2912334 VBWMBEMVVMBQQE-GOSISDBHSA-N 382.464 5.073 0 50 GKAA O=c1[nH]c2ccccc2nc1-c1cc(-c2ccccc2)c(-c2ccccc2)s1 2974220 FQFUBGYYMSJEAE-UHFFFAOYSA-N 380.472 5.986 0 50 GKAA Cc1ccc(-n2cc(CN(C)[C@H](C)c3ccon3)c(-c3cccc(C)c3)n2)cc1 11817828 CVZLOEGCIQPHNP-LJQANCHMSA-N 386.499 5.337 0 50 GKAA O=C(/C=C/c1cccc(F)c1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 12034745 IVNRFNCGNOUCEM-NTEUORMPSA-N 379.475 5.209 0 50 GKAA O=C(Nc1ccccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 19794445 FSJLKVCPANXFLU-UHFFFAOYSA-N 376.887 5.151 0 50 GKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20615054 COPXQLCKRKDMOR-UHFFFAOYSA-N 383.829 6.046 0 50 GKAA CC(C)C[C@H](C(=O)N[C@H]1CCCc2c1[nH]c1c(Cl)cccc21)n1cccc1 263588363 SIQIOAZDCGEASD-RBUKOAKNSA-N 383.923 5.404 0 50 GKAA c1cc(-c2cncc(-c3ccc(OC4CCCC4)cc3)c2)ccc1OC1CCCC1 1875323087 WMXPNBUOVCZETA-UHFFFAOYSA-N 399.534 7.058 0 50 GKAA O=C([C@@H]1CCC[C@H]1Cc1ccccc1)N1CC2(CCCC2)c2cccc(F)c21 2325817663 JVARIOSSXAUKFR-VQTJNVASSA-N 377.503 5.643 0 50 GKAA COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2 784106 PTIZMJCUAHLORI-UHFFFAOYSA-N 385.485 5.101 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccc(F)cc1 938757 NRRPIQXFGMUBEZ-UHFFFAOYSA-N 389.451 6.123 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(Oc2ccc(Br)cc2)cc1 991713 UFGKEXLVVHLGLJ-UHFFFAOYSA-N 382.257 5.423 0 50 GKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccccc1F 1777088 KLPLQUYMHYYXKV-UHFFFAOYSA-N 394.785 5.472 0 50 GKAA biogenic CC(C)(C)c1ccc(/N=c2\scc(C(C)(C)C)n2C(=O)c2cccs2)cc1 2380231 APEBGNSFCGLVDF-ATJXCDBQSA-N 398.597 6.127 0 50 GKAA C[C@H](CC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 5674332 GJBVUQWVQJNIPX-CSPZQHMMSA-N 376.625 5.803 0 50 GKAA COc1cc(-c2nc(CN(C)[C@H]3CCCc4ccccc43)c(C)o2)ccc1F 12572357 RQZLXAYTIZQVDZ-NRFANRHFSA-N 380.463 5.307 0 50 GKAA CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1 13986398 IUJTVDNJFPZYBL-UHFFFAOYSA-N 387.479 5.775 0 50 GKAA in-vitro COc1ccc(OC)c(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c1 19842383 QAOFEHZCVFEQRY-UHFFFAOYSA-N 392.499 5.047 0 50 GKAA O=C([C@H]1CC=CCC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21 23380315 MVXYJICCKWAGFT-DWLFOUALSA-N 394.584 5.071 0 50 GKAA CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCCC(=O)O 91294586 JUCDAUSILDWYOA-UHFFFAOYSA-N 398.628 7.435 0 50 GKAA O=C(Oc1ccc2cccnc2c1)c1cn(CC2CCCCC2)c2ccccc12 95726718 KCBAIBJKURRKOC-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro CN(C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccccc1)CC2)c1nccs1 225504646 CYFNLCOMCPYJAJ-ICFOKQHNSA-N 397.503 5.455 0 50 GKAA COC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 257347984 AGCCCDFZUSVZQF-FGXQUKBJSA-N 390.564 5.284 0 50 GKAA CCc1ncnc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)c1F 1776004948 TTZRPYNEQFKETI-UHFFFAOYSA-N 385.870 5.853 0 50 GKAA C[C@H]1CCCC[C@H]1NC(=O)[C@H](c1cccc(Br)c1)C1CCCCC1 1875336469 FWRYUBLDUJENCO-BEVDRBHNSA-N 392.381 5.808 0 50 GKAA COc1ccc(C(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1OC 704945 HSJNNUOZDGADMB-UHFFFAOYSA-N 383.447 5.836 0 50 GKAA C[C@@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccccc1 1114111 OUPPQOYJFGLKJI-MRXNPFEDSA-N 396.446 5.122 0 50 GKAA Cc1cccc(-n2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)n1 1211163 RMONRTSEABTKLE-UHFFFAOYSA-N 382.250 5.063 0 50 GKAA CCc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccccc4)c3)nc2c1 1211659 SJBGZBSZCOZGPC-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA CCCCc1ccc(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 1775851 JSHFKAIVHNEBOE-UHFFFAOYSA-N 398.462 5.082 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1 4309613 PYSRIEIFSXOLOL-LADGPHEKSA-N 388.898 6.199 0 50 GKAA CCc1cccc(CC)c1NC(=O)CCc1ccc(-c2ccc(Cl)cc2)o1 4541824 BZVOSRBVPDVCLK-UHFFFAOYSA-N 381.903 6.296 0 50 GKAA Cc1ccc(C(=O)C[C@H](SCc2c(C)c(C)c(C)c(C)c2C)C(=O)O)cc1 4664860 JWFSVTLJAVMRQO-QFIPXVFZSA-N 384.541 5.497 0 50 GKAA CCOc1ccc(-c2cc(C(=O)N3CCCC[C@H]3CC)c3ccccc3n2)cc1 4903341 ZSCJDEXMOJDEGP-LJQANCHMSA-N 388.511 5.705 0 50 GKAA CCCCCOc1ccc(C(=O)N[C@H](CCC)C23CC4CC(CC(C4)C2)C3)cc1 6635271 GRKLTNOZGVPOTA-LKUXSMQASA-N 397.603 6.371 0 50 GKAA CCc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 8086601 LOQDQMWNWUABTK-UHFFFAOYSA-N 382.895 5.408 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)cc1 17987971 ZJWKSAIALILKEX-SFTDATJTSA-N 377.484 5.456 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccccc4OC)CC3)ccc21 55544090 RWXVUJFTVSMPDR-UHFFFAOYSA-N 399.538 5.145 0 50 GKAA CC(C)[C@H]1CC[C@H](C)C[C@H]1[C@]1([C@@H]2C[C@H](C)CC[C@@H]2C(C)C)OC[C@H](CCO)O1 242548466 LMHCQSYOFZFRMI-OBXAJJFWSA-N 394.640 5.897 0 50 GKAA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@@H]1O 253534532 NYSCCTYGRPAGRC-IQSVNFOPSA-N 382.592 5.690 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 257356017 FFLCKIGPXUHXHP-XUXZENIZSA-N 398.675 7.843 0 50 GKAA Brc1ccc([C@@H](Nc2ccccn2)c2c[nH]c3ccccc23)cc1 1775971709 ZARULXJFRMGGBU-HXUWFJFHSA-N 378.273 5.527 0 50 GKAA O=C(Cc1coc2cc3c(cc12)CCC3)OCc1csc(-c2ccccc2)n1 2325704741 FFAFQZFCGCFNRP-UHFFFAOYSA-N 389.476 5.331 0 50 GKAA O=C(Cc1ccc2ccccc2c1)OCc1csc(-c2ccccc2F)n1 2325770922 QSUNNJIFYNLKMH-UHFFFAOYSA-N 377.440 5.388 0 50 GKAA Clc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1 631178 ZJUKRSHFBZPEKF-HOTGVXAUSA-N 379.678 5.385 0 50 GKAA O=C(CSc1nc2ccccc2o1)N1c2ccccc2CCc2ccccc21 849823 NCJRCOOQSFRTLQ-UHFFFAOYSA-N 386.476 5.383 0 50 GKAA O[C@H](c1ccccc1Cl)c1nc2ccccc2n1Cc1ccc(Cl)cc1 1195074 GARUVYLAEMLZFS-HXUWFJFHSA-N 383.278 5.473 0 50 GKAA COc1ccc(CCNC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 1200535 KNVYXJALYYCANB-UHFFFAOYSA-N 396.490 5.191 0 50 GKAA COc1ccccc1[C@@H](CCNCc1ccco1)c1ccc(OC(C)C)cc1 1829762 WOMOOTSCJMEEFY-QFIPXVFZSA-N 379.500 5.387 0 50 GKAA biogenic COC(C(=O)Nc1cccc(C(F)(F)F)c1)(c1ccccc1)c1ccccc1 2784822 NUTXFSMNUGQGQK-UHFFFAOYSA-N 385.385 5.234 0 50 GKAA COc1ccc(Br)cc1/C=C/c1ccc2cccc(OC(C)=O)c2n1 4144825 BQMYWYFIVFXDSU-JXMROGBWSA-N 398.256 5.102 0 50 GKAA Cc1ccc(C2=NN(C(=O)c3ccccc3F)[C@H](c3ccccc3F)C2)cc1 4996091 HQVSYDCPHPKQMR-QFIPXVFZSA-N 376.406 5.265 0 50 GKAA O=C(C[C@@H](Nc1ccc2ccccc2c1)c1cccnc1)c1ccc(Cl)cc1 5127383 UJCVFPUTKYSTBR-HSZRJFAPSA-N 386.882 6.314 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1 6819395 RFHUFBQYMPQSNH-FQEVSTJZSA-N 387.479 5.155 0 50 GKAA OCCCn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 12376995 SDBQXWNTOYOEMO-UHFFFAOYSA-N 393.490 5.519 0 50 GKAA Cc1ccc(C(C)C)c(OCc2ccc(-c3nnc(S)n3CC(C)C)o2)c1 17078745 LYDYVWWSDVZQCM-UHFFFAOYSA-N 385.533 5.494 0 50 GKAA O=[N+]([O-])c1cccc(C(Cl)=NNc2c(Cl)cc(Cl)cc2Cl)c1 256950462 VSXDLKGIUYKEGT-UHFFFAOYSA-N 379.030 5.568 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC[C@H](O)[C@]4(C)[C@H]3CC[C@@]12C 257348466 FVBJWENATSMJIB-GMMUCZBRSA-N 388.680 7.469 0 50 GKAA Cc1ccc(-c2cc(C(=O)N(Cc3ccc(F)cc3)c3ccccn3)no2)cc1 1857798582 PGSAPHIPYNBIJF-UHFFFAOYSA-N 387.414 5.031 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=S)NCc4ccco4)cc3)sc2c1 2851367 GSDSMMPPTIEQPW-UHFFFAOYSA-N 379.510 5.351 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(C)(C)C)cc12 4542462 PLXUEZMQUYKTBJ-UHFFFAOYSA-N 399.490 5.798 0 50 GKAA CC(=O)N1[C@H](c2cnc(C)c(-c3ccccc3)c2)CC=C(C)[C@H]1c1ccccc1 4709431 ILCPPIJCJMMCJQ-UIOOFZCWSA-N 382.507 6.038 0 50 GKAA CC(C)c1ccc(Nc2cc(C(=O)NC3CCCCC3)c3ccccc3n2)cc1 4911685 XMXPQHSKPGNAHR-UHFFFAOYSA-N 387.527 6.164 0 50 GKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccc(Br)cc1 4997547 CWPYRSBSIVHAAQ-KBRIMQKVSA-N 385.367 5.545 0 50 GKAA Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)NC3CCCCCC3)c12 13961190 REYJJHVTGFSJNT-UHFFFAOYSA-N 388.515 5.059 0 50 GKAA COc1ccc(OC)c(NC(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)c1 35561648 ZOQQGFFGIXLZEU-IBGZPJMESA-N 388.895 5.506 0 50 GKAA Clc1ccc(N2N=C(c3cccs3)C[C@H]2c2ccc3c(c2)OCO3)cc1 39959747 OHVUOPUSKDQZRH-KRWDZBQOSA-N 382.872 5.486 0 50 GKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 118914856 ZGDZDAPCWHIIKB-SOPGZXPBSA-N 394.555 5.824 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 118916258 DIYGODQITXZLQE-FQUOBDBDSA-N 396.571 5.616 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 257355919 DNVPQKQSNYMLRS-KGHHPFCSSA-N 396.659 7.331 0 50 GKAA Cc1ccc(CNC(=O)C2CCN([C@@H](C)c3cccc4ccccc34)CC2)cc1 1875339947 DHXZSAXFNKFTRT-FQEVSTJZSA-N 386.539 5.238 0 50 GKAA Cc1ccc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 991705 GCUYMMKRRVTLAH-UHFFFAOYSA-N 382.257 5.802 0 50 GKAA O=C(Nc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1)c1ccccc1 1130046 CGIMSNUHULSTIQ-UHFFFAOYSA-N 384.357 5.210 0 50 GKAA COc1ccc2c(Cl)c(C(=O)Nc3cc(C)ccc3C)sc2c1Cl 1164009 FPHFVZFNZSFDEA-UHFFFAOYSA-N 380.296 6.086 0 50 GKAA Cc1cc2nn(-c3cccc4ccccc34)nc2cc1NC(=O)c1cccs1 2849248 UZKXYKVEQJLOCO-UHFFFAOYSA-N 384.464 5.196 0 50 GKAA aggregator Clc1cccc(-c2nnc(SCc3ccccc3)n2-c2ccccc2)c1 2865533 AXFZMKMKAMRQQQ-UHFFFAOYSA-N 377.900 5.880 0 50 GKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)[C@@H](C)c1nccs1 12749893 OJIGVYPHHHLYST-NSHDSACASA-N 381.423 5.318 0 50 GKAA CC(C)CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 20916262 JHVGDXLYZQNUST-UHFFFAOYSA-N 391.515 5.191 0 50 GKAA CCCCCCOC(=O)c1ccccc1C(=O)c1cccc(N(CC)CC)c1O 66349105 AKNXMRHLLPIDLY-UHFFFAOYSA-N 397.515 5.207 0 50 GKAA COC(=O)Nc1ccc(NCc2cc(C)c(OCc3ccccn3)c(C)c2)cc1 123157904 ONOUKPSXLAHSCW-UHFFFAOYSA-N 391.471 5.068 0 50 GKAA COc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)c2ccccc12 824645549 TXPPWUDNCLZVID-ZCYQVOJMSA-N 378.560 5.077 0 50 GKAA Cc1cccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4Cl)ccc3o2)c1 865389 WHLOTZMYOOQCHG-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=C(Nc1ccc(Cl)cn1)c1ccc(COc2ccc3ccccc3c2)o1 1083428 ZRWNFUCWPYYSOH-UHFFFAOYSA-N 378.815 5.313 0 50 GKAA COc1ccc(C2(C(=O)Nc3c(Cl)cccc3Cl)CCCC2)cc1OC 1154389 PMSQPMYDZGBRSJ-UHFFFAOYSA-N 394.298 5.461 0 50 GKAA Cc1ccc2ccccc2c1Cn1c([C@@H](O)c2ccccc2)nc2ccccc21 1175912 WGCCKUJWCAFTRB-VWLOTQADSA-N 378.475 5.628 0 50 GKAA Cc1ccccc1-c1nc2cc(NC(=O)Cc3ccc(Cl)cc3)ccc2o1 1185558 BCOSKSOMBJCDNK-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(Cl)cc1C(F)(F)F 1205338 IOOMHCWTBZOUGH-UHFFFAOYSA-N 379.765 5.530 0 50 GKAA Cc1cc(C)c(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c(C)c1 1768770 HSPKCPSQTKJKLZ-UHFFFAOYSA-N 387.523 5.955 0 50 GKAA Cc1ccc(S[C@@H](NC(=O)c2ccc(C)cc2)C(Cl)(Cl)Cl)cc1 2066015 XWUGRLAMZKMWSH-MRXNPFEDSA-N 388.747 5.522 0 50 GKAA Cc1cccc2c1[C@@](C)(c1ccccc1)CC(C)(C)N2C(=O)Cc1ccccc1 2493628 ANBBTIOYJKWLPT-HHHXNRCGSA-N 383.535 6.059 0 50 GKAA O=C(CCNc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1 2522068 GLINXMNRZMTRNP-UHFFFAOYSA-N 396.284 5.926 0 50 GKAA O=C(CSc1cccc2cccnc12)Nc1ccc(/C=C/c2ccccc2)cc1 2937123 TXHDQWRDIVWWPF-VAWYXSNFSA-N 396.515 6.136 0 50 GKAA CC(=O)Nc1cccc(NC(=O)c2ccccc2SCc2ccccc2)c1 2993079 XJROPYSSCILQOC-UHFFFAOYSA-N 376.481 5.190 0 50 GKAA COc1ccc(C2=NN(c3ccc(Cl)cc3)[C@@H](c3ccccc3F)C2)cc1 5073972 KWBQBTWQBXIUSY-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c2ccccc12 5401913 DRKUUFUASOGUIP-UHFFFAOYSA-N 377.447 5.944 0 50 GKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4ccco4)nc32)cc1 20602941 DKKGVSDCUROGKL-UHFFFAOYSA-N 381.382 5.504 0 50 GKAA Cc1ccc2oc(SCC(=O)Nc3nc4cc(Cl)ccc4s3)nc2c1 45068077 CHCMVSQKSQDQIP-UHFFFAOYSA-N 389.889 5.130 0 50 GKAA O=C(O)c1cc(-c2ccc(Cl)cc2)n(Cc2ccc(Cl)cc2Cl)n1 67175667 OQQIVTTVYFVGQR-UHFFFAOYSA-N 381.646 5.257 0 50 GKAA CCCCCCn1c(=O)c(C(=O)Nc2cccc(C)c2C)c(O)c2ccccc21 100658360 DIQIKBWJROKCCW-UHFFFAOYSA-N 392.499 5.157 0 50 GKAA CN(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173529 WQXAGDAEHIVAHQ-NRFANRHFSA-N 397.305 5.519 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccccc3)C2=C1O 409413509 FUNVDLVAEKAGQR-OAQYLSRUSA-N 385.467 5.072 0 50 GKAA CC1(C)CC[C@H](COC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)C1 1875343732 SNNFKJHAHROMED-FQEVSTJZSA-N 388.511 5.582 0 50 GKAA COc1ccc(Br)cc1C(=O)Nc1cccc(Cl)c1Cl 1185663 NCKABKRUIRELHS-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA COc1ccccc1[C@H](CCNCc1ccccc1)c1ccc(OC(C)C)cc1 1835659 MSYMTZURVQYITF-XMMPIXPASA-N 389.539 5.794 0 50 GKAA biogenic O=C(Nc1ccc(Cl)cc1Cl)Oc1cc(Cl)c(Cl)cc1Cl 2171714 YKXGDIHZQVNMHI-UHFFFAOYSA-N 385.461 6.565 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)s1 2737038 CXOUKWWPPYFVAU-UHFFFAOYSA-N 392.911 5.855 0 50 GKAA COc1cc(OC)c(NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 2774105 NJQQVATZQJBBBE-JKSUJKDBSA-N 387.907 5.397 0 50 GKAA CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C 4655188 IJFPVINAQGWBRJ-UHFFFAOYSA-N 390.564 6.433 0 50 GKAA biogenic,in-vitro O=C(Nc1cc(C(F)(F)F)ccc1OC[C@@H]1CCCO1)c1ccc(Cl)cc1 4833544 AMRNIEYKBBWKPX-HNNXBMFYSA-N 399.796 5.169 0 50 GKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1 12194776 UYHBDYPRCZCUBN-KNQAVFIVSA-N 394.858 5.574 0 50 GKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C1CCCCC1)C2 12218725 RVSYMQKELYDSAZ-UHFFFAOYSA-N 380.513 5.196 0 50 GKAA CC(C)=CCC[C@@H](C)[C@@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3 59067155 AUNLIRXIJAVBNM-VUMSGLNTSA-N 382.632 7.661 0 50 GKAA Cc1nc(Cl)cc(Nc2ccc(NC(=O)Nc3ccc(F)cc3)cc2F)n1 261507236 GSXUJGIKEFUFHE-UHFFFAOYSA-N 389.793 5.104 0 50 GKAA CC(C)C(CS(=O)(=O)N1CC2(CCCCC2)[C@H]1c1ccccc1)C(C)C 1875343208 FYFXLTUTQOZYHD-OAQYLSRUSA-N 377.594 5.252 0 50 GKAA COC[C@@H]1C[C@H]1c1nc(-c2ccc(C(C)(C)C)cc2)nn1[C@@H]1CCCSC1 1875348969 ISZIJOLVPCEDCC-QXAKKESOSA-N 385.577 5.061 0 50 GKAA CSc1ccc(NC(=O)Oc2ccc3cc(Br)ccc3c2)cc1 641115 ZOLLNEZLXVLSFB-UHFFFAOYSA-N 388.286 5.935 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1 1110079 GKEHSHHQVRDAPE-UHFFFAOYSA-N 398.812 5.220 0 50 GKAA O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc(F)cc1 1208293 IORVXKUKTVSXFI-UHFFFAOYSA-N 395.484 5.110 0 50 GKAA COc1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1Cl 1777412 CEAQVQLCKRTEBL-UHFFFAOYSA-N 375.896 5.444 0 50 GKAA COc1ccccc1C1=Nc2ccc3ccccc3c2[C@H](c2ccccc2OC)N1 2266319 FHYNXIBZVWZTLK-VWLOTQADSA-N 394.474 5.628 0 50 GKAA O=c1c2ccccc2nc(SCc2ccc(Cl)cc2)n1-c1ccccc1 2284409 BKFVTGRJAVSGKP-UHFFFAOYSA-N 378.884 5.331 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1cccc(Cl)c1C 6401714 DBWALNIKMBMPDI-UHFFFAOYSA-N 375.950 5.260 0 50 GKAA CCCC[C@H](CC)COC(=O)CCCCCC(=O)OC[C@H](CC)CCCC 142034351 FPUZLBVWHHRQAA-OYRHEFFESA-N 384.601 6.456 0 50 GKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1 2325825517 SLENNUYSHYOEMX-NRFANRHFSA-N 398.289 5.448 0 50 GKAA COc1cc(OC)c(NC(=O)CC(c2ccccc2)c2ccccc2)cc1Cl 682454 RNIZBIHCEZETDU-UHFFFAOYSA-N 395.886 5.518 0 50 GKAA CC[C@H](C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1 692763 HXEGYXMOFXUWLA-NRFANRHFSA-N 383.451 5.536 0 50 GKAA CC(C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1095246 VPUMOARRRZMBRD-UHFFFAOYSA-N 394.496 5.141 0 50 GKAA O=C(N1CCN(c2ccccc2)CC1)N1c2ccccc2Sc2ccccc21 1140288 FPKLCTYUNVDEBO-UHFFFAOYSA-N 387.508 5.232 0 50 GKAA CN(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(Cl)cc2)cc1 1162097 BWECZUBNWUITOH-NRFANRHFSA-N 377.875 5.177 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)c3ccccc3Br)ccc21 2051796 YRTXSJIEENKEAK-UHFFFAOYSA-N 393.284 5.829 0 50 GKAA O=C(/C=C/c1c(Cl)cccc1Cl)NCc1ccc(Cl)c(Cl)c1 2114661 XVGWHRNFCOKESI-FNORWQNLSA-N 375.082 5.630 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)c(C)c3)s2)cc1 2359913 MVCBAAUSRAOPKP-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA Cc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1C 3002463 YRQFYVRAMYANIK-UHFFFAOYSA-N 392.911 6.486 0 50 GKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccccn2)cc1C 12460110 WHVYLLBROUXKFN-VWLOTQADSA-N 383.495 5.028 0 50 GKAA Cc1cccc(N2CCN(Cc3nc(-c4ccc(Cl)cc4)oc3C)CC2)c1C 15061773 KMGMPDYOUCZFMC-UHFFFAOYSA-N 395.934 5.242 0 50 GKAA CCCC[C@@H](NC(=O)c1cccc(NCc2cccnc2)c1C)c1cccnc1 55343271 HDTYTWJRKJKGOO-HSZRJFAPSA-N 388.515 5.058 0 50 GKAA Cc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1O 91646077 VMRILIMFCUSDGI-QHCPKHFHSA-N 399.490 5.103 0 50 GKAA CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1 95561917 HWOYIOLMBQSTQS-UHFFFAOYSA-N 389.480 5.027 0 50 GKAA in-vitro CC(C)(C)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1 643202 PZTDTCOHGYGCOJ-UHFFFAOYSA-N 385.920 5.295 0 50 GKAA CCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1sccc1C 649269 CILMAIUTJBJYIE-UHFFFAOYSA-N 399.537 5.831 0 50 GKAA Cc1nc(-c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)cs1 1085843 ZNQLSSWAIZTEMH-UHFFFAOYSA-N 380.494 5.073 0 50 GKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 1140965 WGABCWCRFFJKFA-INIZCTEOSA-N 381.859 5.325 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 1151598 LYJWAAXHFQINIK-UHFFFAOYSA-N 389.238 5.464 0 50 GKAA Cc1ccc(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)cc1 1217283 GXEHDFSPMDBJRU-UHFFFAOYSA-N 391.323 5.530 0 50 GKAA CC(C)(C)c1cc(-c2ccc(Cl)cc2)n(-c2nncc(-c3ccccc3)n2)n1 2093207 GAZHFGAZJDOPGA-UHFFFAOYSA-N 389.890 5.342 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cc(C)cc(C)c2)sc2c1CCCCCC2 2103167 YUZCAUMPNQQUMA-UHFFFAOYSA-N 385.529 5.453 0 50 GKAA OC1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 2172742 NUKYUTMEABHFPN-UHFFFAOYSA-N 386.494 6.583 0 50 GKAA CCOc1cc2c3c(c1)[C@]1(Nc4ccccc4S1)C(=O)N3C(C)(C)C[C@@H]2C 2241949 ZCCJQTFZEZPWFV-WHEQGISXSA-N 380.513 5.088 0 50 GKAA Cc1cc(OCCOCCOc2cccc3ccc(C)nc23)cc(C(C)C)c1 2824797 OCCHRNFWFCHKNY-UHFFFAOYSA-N 379.500 5.449 0 50 GKAA Cc1ccc(CSCCNC(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1 2983672 OICISLRYLGXMSK-OAHLLOKOSA-N 379.978 5.179 0 50 GKAA Cc1cc(NC(=O)CCc2ccccc2)ccc1NC(=O)c1cc2ccccc2o1 4840516 LCWWCNLARKWBAO-UHFFFAOYSA-N 398.462 5.565 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)NCCCCc1ccccc1 4946938 UGBVSADWNNJJPD-UHFFFAOYSA-N 380.315 5.292 0 50 GKAA COc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1O 4986226 NPSKYHOPQNRGNE-UHFFFAOYSA-N 396.490 6.160 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3cccs3)cc(-c3ccccn3)nc12 6921212 HSTWMZKQIOWQMK-UHFFFAOYSA-N 393.899 5.250 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCN(c2ccccc2)C[C@H]1C 12430440 GHZNPXCTRGYORS-MRXNPFEDSA-N 381.907 5.014 0 50 GKAA c1cncc(-c2cc(-c3cccnc3)c(-c3cccnc3)cc2-c2cccnc2)c1 169523555 BVHFTXDCHHIJHJ-UHFFFAOYSA-N 386.458 5.935 0 50 GKAA O=C(O)c1cc(Cl)cc2c1[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccc(F)c(F)c1)N2 245256092 NOBCPIABFOJRDO-BNZQQUAJSA-N 389.829 5.613 0 50 GKAA O=C(N[C@H]1CCCc2c1[nH]c1ccccc21)N[C@@H]1CCCc2c1[nH]c1ccccc21 334161024 RKLDSPKLMDLEQN-SZPZYZBQSA-N 398.510 5.403 0 50 GKAA O=C(Nc1ccc(Br)cc1)Oc1ccc(Cl)c2cccnc12 641051 APVSSUMMPUFEFP-UHFFFAOYSA-N 377.625 5.262 0 50 GKAA CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1 947458 ZAJCZKPQYSXPPZ-NTEUORMPSA-N 378.497 5.478 0 50 GKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Oc3cccc4cccnc34)cc12 958912 RMYJGDLBCZZPBK-UHFFFAOYSA-N 385.448 5.163 0 50 GKAA Cc1ccccc1N1C(=O)C[C@@H](c2cn(Cc3ccccc3)c3ccccc23)C1=O 987238 INXZTBMRBZXPBX-NRFANRHFSA-N 394.474 5.045 0 50 GKAA COc1ccc([C@@H]2C(=O)C[C@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1 1109110 DVTNDEKOUSLUQW-ISKFKSNPSA-N 395.458 5.024 0 50 GKAA COc1ccc(CCCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 1123799 NFTKLAIXUFUHIG-UHFFFAOYSA-N 382.685 5.073 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)cc1 1139022 KCSILNDTUWFWAQ-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA COc1cc(NC(=O)c2ccccc2Oc2ccccc2)c(OC)cc1Cl 1192002 QKTKSEVYRRCKJZ-UHFFFAOYSA-N 383.831 5.402 0 50 GKAA CCCCOc1ccc(C(=O)OCC(=O)c2ccc(Cl)c(Cl)c2)cc1 1861796 YNPYECFBCQNZNV-UHFFFAOYSA-N 381.255 5.212 0 50 GKAA CC1=C(c2ccccc2)S/C(=C2\SC(C)=C(c3ccccc3)S2)S1 2149896 FMNLAZQSZLXKIK-FMQUCBEESA-N 384.616 7.850 0 50 GKAA O=C(Nc1ccccc1Br)C1c2ccccc2Oc2ccccc21 2224654 JNYAXCXBFQTKFQ-UHFFFAOYSA-N 380.241 5.325 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 2748824 UQJWZOQOBBKDSD-UHFFFAOYSA-N 396.490 6.034 0 50 GKAA Cc1ccc(C(C)(C)C[C@@H](C)N[C@H](c2ccccc2)c2ccc(Cl)cc2)o1 2928679 YRWJTBVNRYFAAG-UZUQRXQVSA-N 381.947 6.677 0 50 GKAA Clc1ccc(OCCOCCOc2cccc3cccnc23)c2ccccc12 2985850 IIYKVVGEESAHAB-UHFFFAOYSA-N 393.870 5.516 0 50 GKAA COc1ccc(-c2ccnc(-c3ccc(OC(=O)c4cccs4)cc3)n2)cc1 4050266 WBKQCBJHECLEHY-UHFFFAOYSA-N 388.448 5.100 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc2oc(-c3ccccc3)nc2c1 5106694 RHYNYFUUBXFIDU-UHFFFAOYSA-N 394.430 5.666 0 50 GKAA C[C@H](CCC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(Cl)cc1 6176156 DVXHTNXGNXVSTD-CYBMUJFWSA-N 379.287 5.377 0 50 GKAA Cn1c(COc2ccc(Cl)cc2)nnc1SCc1c(F)cccc1Cl 7236305 BVWKLIXQBMRVOA-UHFFFAOYSA-N 398.290 5.132 0 50 GKAA COCC[C@H]1CCCCN1Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C 12711737 TUJQLMIDJXOYAJ-QGZVFWFLSA-N 382.426 5.060 0 50 GKAA O=C(c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12)N1CCCCCC1 13641435 FWHGIKPOQPSDDA-UHFFFAOYSA-N 387.439 5.166 0 50 GKAA Cc1ncc(CN2CCC[C@H]2c2ccc(C(=O)Nc3ccccc3)s2)s1 23398530 FHIBWWRPPQJWJA-KRWDZBQOSA-N 383.542 5.102 0 50 GKAA CCN(C(=O)c1cc(-c2cnn(C(C)C)c2)nc2c(C)cc(C)cc12)C(C)C 63885207 YKLHXLHVKJPOSO-UHFFFAOYSA-N 378.520 5.167 0 50 GKAA Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 221952818 DHVCEDHMROZWJV-DPJNIZKKSA-N 399.918 5.169 0 50 GKAA O=C(Nc1nc(-c2cccc(C(F)(F)F)c2)cs1)c1ccc(Cl)cc1 1875303999 WCEYFECTTKAVGM-UHFFFAOYSA-N 382.794 5.735 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)cc1 1167503 TUQLMWKBNUBNTG-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA Cc1cc(Br)cc(C)c1NC(=O)c1sc2ccccc2c1Cl 1182317 KFNWYCDVBGVYBC-UHFFFAOYSA-N 394.721 6.186 0 50 GKAA CCCOc1ccc(C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1 1774295 HRVCFWOCDAXMBZ-UHFFFAOYSA-N 386.904 5.428 0 50 GKAA CCCc1cc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cs1 2738208 WAZGYDHNZKFOMK-UHFFFAOYSA-N 376.934 6.038 0 50 GKAA O=C(Nc1nnc(COc2ccc(C3CCCCC3)cc2)s1)c1ccccc1 2939449 VPGICQCRCLBUGB-UHFFFAOYSA-N 393.512 5.417 0 50 GKAA O=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(Cl)cc1 3883408 APWDGIQCCPTEDA-VQTJNVASSA-N 383.875 5.038 0 50 GKAA CCCCc1ccc(NC(=O)c2ccc(-c3ccc(OC)c(Cl)c3)o2)cc1 4543226 PERQYABDOQJNAM-UHFFFAOYSA-N 383.875 6.204 0 50 GKAA CC(C)(C)c1ccc(CNC(=O)[C@H](Cc2ccc(O)cc2)c2ccccc2)cc1 4844728 CCABQXIPCUTXMZ-XMMPIXPASA-N 387.523 5.332 0 50 GKAA O=C(C[C@@H](CC(=O)c1nc2ccccc2s1)c1ccccc1)c1ccccc1 5486784 TYHBVFYRJLCJCZ-IBGZPJMESA-N 385.488 5.926 0 50 GKAA C[C@H]1CCC[C@H](C)N1C(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 6525524 DHZKFJIOYVWIDE-GJZGRUSLSA-N 379.891 5.353 0 50 GKAA O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2cc(Br)ccc12 6861900 YZEZOVJARLWAHB-UHFFFAOYSA-N 397.055 5.669 0 50 GKAA CCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C[C@H]1CCCO1 12570226 WINAOSPMDROWPX-QGZVFWFLSA-N 382.426 5.060 0 50 GKAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(C(=O)CCCc2cccs2)C1 12701983 XDWZBKZXNIIVAC-MRXNPFEDSA-N 389.948 5.154 0 50 GKAA CC(C)Cc1ccc(C(=O)N2CCC(c3ccnc(-c4ccccc4)n3)CC2)cc1 14968719 VIQISSMSSZBSRD-UHFFFAOYSA-N 399.538 5.362 0 50 GKAA CC(C)(CO)CCCNC(=O)c1c(F)cccc1Sc1ccc(Cl)cc1 170596630 RQDYNGVJNQOUMA-UHFFFAOYSA-N 395.927 5.159 0 50 GKAA CCOc1cccc(-c2cc(C(=O)Nc3cc(C)ccn3)c3ccccc3n2)c1 1190508 MGOPOBJLYSZZBZ-UHFFFAOYSA-N 383.451 5.256 0 50 GKAA O=C(O)[C@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(Cl)cc1 2585577 APWDGIQCCPTEDA-PMACEKPBSA-N 383.875 5.038 0 50 GKAA CCc1c(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)csc1C 2755190 BDKZOYHOPLUXTG-UHFFFAOYSA-N 376.934 5.957 0 50 GKAA C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 3918156 SMEROWZSTRWXGI-HVATVPOCSA-N 376.581 5.507 0 50 GKAA endogenous,investigational COc1cc2c(cc1NC(=O)c1cc(F)c(F)cc1Cl)oc1ccccc12 4699944 FRWLPGADODDPHS-UHFFFAOYSA-N 387.769 5.779 0 50 GKAA COc1ccc(C2=NN(c3ccccc3Cl)[C@@H](c3ccccc3F)C2)cc1 5073992 GFBOARCNIHKMEV-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA CC1(C)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 5499979 BOTHHUPGIADVCE-FQEVSTJZSA-N 397.305 6.426 0 50 GKAA Cc1cc(C)cc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c1 6527788 MZYBRECXCLLDBE-UHFFFAOYSA-N 393.940 5.399 0 50 GKAA COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)COc1ccccc1O2 6668567 ZTEBJAWBIQHDST-UHFFFAOYSA-N 393.464 5.354 0 50 GKAA COc1ccc(-n2ncc([C@@H](C)NCc3ccccc3-c3ccco3)c2C)cc1 12595890 QUKLGAUAODKHMV-QGZVFWFLSA-N 387.483 5.300 0 50 GKAA C1CCC(Oc2nc(OC3CCCCC3)nc(OC3CCCCC3)n2)CC1 16137879 IAALXPBNPUWPHH-UHFFFAOYSA-N 375.513 5.006 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C(=O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257346673 DLLMWILXSWQKHZ-WAJFAFBQSA-N 386.664 7.677 0 50 GKAA COc1ccc([C@H](CC(=O)N[C@@H](C2CCCCC2)C2CCC2)C(F)F)cc1 1875337305 WMWVEUOONDIIHK-FPOVZHCZSA-N 379.491 5.299 0 50 GKAA C[C@H](N[C@H](C)c1ccc(OC(F)(F)F)cc1)c1cc(F)ccc1-n1cccn1 2325728270 QGPFBNVXNRAHCZ-KGLIPLIRSA-N 393.384 5.322 0 50 GKAA COc1cc(/C=C/C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccccc1 953811 NXPJIQFYKFBDNZ-ACCUITESSA-N 393.870 5.580 0 50 GKAA Cc1cc(SCC(=O)Nc2ccc(Br)cc2)nc2ccccc12 1120764 JOAXTVRXXZEICZ-UHFFFAOYSA-N 387.302 5.037 0 50 GKAA CCCCCn1c(C)c(CC(Cl)(Cl)Cl)c2c1CC(C)(C)CC2=O 2190703 PSPFQTQYOUMMAT-UHFFFAOYSA-N 378.771 6.055 0 50 GKAA Cc1c(C=O)[nH]c(C2=CC3=C[C@@H](c4[nH]c(C=O)c(C)c4C)CC[C@@H]3CC2)c1C 2519589 UJBRPXAXOXUXLF-MSOLQXFVSA-N 376.500 5.499 0 50 GKAA Cc1ccccc1NC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C 2841071 LXTQWAPMMZUGKQ-UHFFFAOYSA-N 392.524 5.960 0 50 GKAA CCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@@H]1C)Nc1ccccc1-2 4455966 LTIVTGJEFRJVGB-YZVOILCLSA-N 382.533 5.164 0 50 GKAA O=C(Nc1ccc(Br)cc1)c1ccc(-c2ccccc2Cl)o1 4993661 CYZDXXJZNOOSDU-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(-c2ccccc2)cc1 5775658 CZQVLGIEMCIDQY-UHFFFAOYSA-N 398.487 5.920 0 50 GKAA CCCOc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1 7660293 HHXOAGBFZRUJSZ-UHFFFAOYSA-N 376.481 6.310 0 50 GKAA Cc1c(Cl)cccc1NC(=S)NCCC(c1ccccc1)c1ccccc1 8829797 IRIMZRTWEZYWJG-UHFFFAOYSA-N 394.971 6.157 0 50 GKAA aggregator Cc1oc(-c2cc(F)ccc2F)nc1CN1CCC2(C=Cc3ccccc32)CC1 15070216 FAZLTHJSRPAWCQ-UHFFFAOYSA-N 392.449 5.489 0 50 GKAA CCc1cc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O 36614394 INNVAFCCUUWNAL-QTJGBDASSA-N 399.962 5.476 0 50 GKAA CC(C)c1ccc(N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)nn1 67896083 TYVZXHNWMHFRGK-UHFFFAOYSA-N 395.890 5.025 0 50 GKAA CN(C(=O)CCc1ccc(OC(F)F)cc1)c1nc2c(Cl)cccc2s1 170617652 ZUQAUWMKZIWSKW-UHFFFAOYSA-N 396.846 5.147 0 50 GKAA C1=Cc2ccc(cc2)CSCc2ccc(s2)CSCc2ccc1cc2 254303013 OVEOABSJVQENCT-UHFFFAOYSA-N 380.603 7.099 0 50 GKAA Brc1ccc(-c2ccc(CN[C@H]3CCCNc4ccccc43)o2)cc1 2325878198 HVAMOPIDRKFRSS-FQEVSTJZSA-N 397.316 5.746 0 50 GKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 969880 PBPZWQVXKILORB-LAUBAEHRSA-N 394.883 5.154 0 50 GKAA O=C(Nc1ccc([C@H]2CC2(Cl)Cl)cc1)c1ccccc1Br 1443174 SYWJJBWMPBTMHE-CYBMUJFWSA-N 385.088 5.363 0 50 GKAA NC(=O)[C@@](F)(Cl)c1c(F)c(F)c(F)c(-c2ccccc2)c1-c1ccccc1 2963045 AYEBZXMPWXFDKP-HXUWFJFHSA-N 393.767 5.284 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc5ccccc5c4)c3)nc2c1 2986477 ZJTNPEQDOONMNL-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA CSc1cccc(-n2ccc(O)c(Cc3ccc(Cl)cc3Cl)c2=O)c1 8238511 VAOGUHJNJTYKRZ-UHFFFAOYSA-N 392.307 5.163 0 50 GKAA O=C(CC[C@H]1CCCN(C23CC4CC(CC(C4)C2)C3)C1)Nc1ccccc1F 11873285 OOMISKHSUBTYFP-OQOKOFKUSA-N 384.539 5.225 0 50 GKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1cccc2ccccc12 13331369 CYMHIULACAIRNE-UHFFFAOYSA-N 388.446 5.485 0 50 GKAA Cc1ccc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)c(C)c1 17112219 HYKBBVQYSHMOIS-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3ccc(C)s3)C2)n1 20776596 QBWWMUQCYLVMKC-GOSISDBHSA-N 381.520 5.341 0 50 GKAA Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1 68247444 KHZOJCQBHJUJFY-UHFFFAOYSA-N 379.463 5.300 0 50 GKAA in-vitro O=C(Nc1ccc(F)cc1Br)c1cnc(-c2ccsc2)s1 112236520 SHNGVZCGRKXJPD-UHFFFAOYSA-N 383.267 5.026 0 50 GKAA CCOc1ccccc1NC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 657187 HHYVFDCNEXNGEP-UHFFFAOYSA-N 388.492 5.923 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1 695885 UOMMBXYYEKMIHB-UHFFFAOYSA-N 381.859 5.561 0 50 GKAA CC(C)Cc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 947785 VGVCQFUBUPMJIU-UHFFFAOYSA-N 388.496 5.204 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2[C@H](C)CCC[C@H]2C)cc1Cl 1124190 CFVAQVHQPJUWHS-HZPDHXFCSA-N 384.907 5.304 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1cc(-c2ccccc2)no1 1386461 PANPBPYQVHZNSS-UHFFFAOYSA-N 380.787 5.178 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3ccccc3n2)s1 1457167 CJCAUPWUAVJOQH-HOTGVXAUSA-N 378.541 5.644 0 50 GKAA CC(C)(C)N(C/C=C/CN(Cc1ccccc1)Cc1ccccc1)C(C)(C)C 1568765 MKKDEDXLIQXQLI-BUHFOSPRSA-N 378.604 6.144 0 50 GKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)[C@@H](C(=O)O)C1 2743942 KMYUZYSMWREZBT-ROUUACIJSA-N 398.528 5.121 0 50 GKAA CC(C)c1ccccc1NC(=O)COc1ccc(Br)cc1Cl 2874053 LNIHEMPUPOSJCE-UHFFFAOYSA-N 382.685 5.243 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)Nc1ccccc1-2 2912973 RQGXHDQOIAMVBM-GOSISDBHSA-N 398.919 5.587 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)Nc1ccccc1-2 2914483 MXDPNWYOALQDKE-SFHVURJKSA-N 398.919 5.587 0 50 GKAA O=C(c1ccc(C(Cl)(Cl)Cl)cc1)C(Cl)(Cl)c1ccccc1 3080695 CYILBPFWNNKBJC-UHFFFAOYSA-N 382.501 6.027 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccc(NC(=O)CCCC)c(OC)c2)cc1 4901891 CMDFVLOFHMQMOV-UHFFFAOYSA-N 398.503 5.255 0 50 GKAA COc1ccccc1[C@@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2S1 5783422 FGEQECFKZHTSEY-FQEVSTJZSA-N 393.464 5.020 0 50 GKAA biogenic c1ccc(C[C@H](Nc2ccccc2)[C@@H](Cc2ccccc2)Nc2ccccc2)cc1 18130499 YKJGRMFQAJPWSB-HNRBIFIRSA-N 392.546 6.433 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](C1CCCCC1)O2 25582952 SWGGVOQIXZZHIK-ISKFKSNPSA-N 376.500 5.535 0 50 GKAA CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C 33949608 AYWLCKHHUFBVGJ-UHFFFAOYSA-N 398.628 6.846 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(CC)cc1 203157562 HBIKXMYNQUFQSW-UHFFFAOYSA-N 395.219 6.305 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(Cl)c(Cl)c1 677402 WIYRMFCOHDMICP-UHFFFAOYSA-N 381.646 5.863 0 50 GKAA Cc1cc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)oc2cc1C 1104858 DFQUELAIMQTDGD-UHFFFAOYSA-N 386.407 5.093 0 50 GKAA O=C(CSc1ccc(Br)cc1)Nc1cc(Cl)ccc1Cl 1134562 VWBKOCZDNUJWOL-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CC[C@@H](C)C2 1170413 GJSJOERKWZJJMA-OAHLLOKOSA-N 396.556 5.060 0 50 GKAA C[C@@H](Sc1ccc(Cl)cc1)[C@H](Nc1ccccn1)n1nnc2ccccc21 2818005 NVLUTUJGFBVEMF-JLTOFOAXSA-N 395.919 5.271 0 50 GKAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1 2828357 PHXLZDRBFIHRTA-UHFFFAOYSA-N 382.488 5.634 0 50 GKAA CC[C@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C)c1ccccc1 4663434 GLNVZQXUYKDTJH-NGYIFUPDSA-N 384.523 6.159 0 50 GKAA COc1cc2c(cc1NC(=O)c1ccccc1Br)oc1ccccc12 4704974 PGZYOUBGBKIJLX-UHFFFAOYSA-N 396.240 5.609 0 50 GKAA CCCCCCOc1ccc(CN2CCN(c3cccc(C)c3C)CC2)cc1 4980541 SDJMCWHVOQKUJU-UHFFFAOYSA-N 380.576 5.585 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccccc2Cl)s1 17123154 ACVSYRIDWIAKTG-UHFFFAOYSA-N 399.690 5.809 0 50 GKAA c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccncc3)n2)cc1 28707493 PPKPILYWRLEESI-IBGZPJMESA-N 388.521 5.622 0 50 GKAA CCOC(=O)c1c(C)nc(SC)nc1Nc1ccc(Oc2ccccc2)cc1 145692520 WSEMGAVNZQDVLR-UHFFFAOYSA-N 395.484 5.220 0 50 GKAA FC(F)(F)c1cnc(SCc2nc3ccc(Cl)cc3o2)c(Cl)c1 263640145 ZDHVCUXFCMBTER-UHFFFAOYSA-N 379.190 5.841 0 50 GKAA O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@H]1C[C@H]1c1cccc(F)c1 1775977195 RYIWTRHGTREURK-SFTDATJTSA-N 399.425 5.285 0 50 GKAA O=C(c1ccc(-c2ccccc2)nc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822649 GKTDZOHXQCZGRH-UHFFFAOYSA-N 392.886 5.086 0 50 GKAA CCNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@@H](C(C)(C)C)C2 643874 AATRRLJPYZLXGO-MRXNPFEDSA-N 398.572 5.210 0 50 GKAA O=C(Nc1ccncc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 995757 QAFQXUALXBQVRY-UHFFFAOYSA-N 394.261 5.856 0 50 GKAA CC(C)(C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 1179730 DVEUOUVYZLPSOV-UHFFFAOYSA-N 397.327 5.123 0 50 GKAA CCCOC(=O)c1c(-c2ccccc2)nc(CC)c(C(=O)SCC)c1CCC 2004584 UUSHFEVEROROSP-UHFFFAOYSA-N 399.556 5.724 0 50 GKAA biogenic,in-vitro c1ccc(-c2ccccc2[C@H](Nc2ccc3ccccc3c2)c2ccccc2)cc1 2173172 YZHYTUXLZSVDSB-GDLZYMKVSA-N 385.510 7.708 0 50 GKAA CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 2322213 SWUQMPUUOMKJJY-UHFFFAOYSA-N 396.516 5.645 0 50 GKAA O=C(CSc1ccccc1)NCCSCc1c(Cl)cccc1Cl 2814942 IOTQMCDVQLWNNO-UHFFFAOYSA-N 386.369 5.135 0 50 GKAA CC(C)OC(=O)c1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)cc1 2861194 FUFHJCHKIOQVAV-UHFFFAOYSA-N 397.478 5.226 0 50 GKAA CCC[C@@H](C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1 2865449 JOHHXPAXPIQBIF-CYBMUJFWSA-N 379.485 5.318 0 50 GKAA O=C(Nc1nnc(C(F)(F)F)s1)[C@@H](Sc1ccccc1)c1ccccc1 4522947 UBIJYYMMPCSAGU-ZDUSSCGKSA-N 395.431 5.029 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 5194431 UEKKVOLFXSXNMK-FYYLOGMGSA-N 392.861 6.030 0 50 GKAA Cc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c(C)c1 9266524 WGLIVKJRAKIOMH-UHFFFAOYSA-N 396.494 5.475 0 50 GKAA COc1ccc(-c2nc(CN3CCCC[C@H]3c3nccs3)c(C)o2)cc1C 12209260 RAXLAMZOOWDFLO-SFHVURJKSA-N 383.517 5.151 0 50 GKAA COc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1 13552710 HFOUCGTZIPTRKY-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA COC(=O)c1c(NC(=S)Nc2ccc(O)cc2)sc(C)c1-c1ccccc1 17081541 CJDZTFPGQZUIHA-UHFFFAOYSA-N 398.509 5.025 0 50 GKAA Cc1cc([C@@H]2CCCN2C(=O)c2ccc3nc(C4CCCCC4)oc3c2)no1 95516562 LGTOMBKVFPKZNN-IBGZPJMESA-N 379.460 5.149 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)c1sc2cc(Cl)ccc2c1Cl 651924 PIZRBZTUBIMTHJ-UHFFFAOYSA-N 380.252 5.232 0 50 GKAA O=C(Oc1ccc(Oc2ccc(OC(=O)c3ccco3)cc2)cc1)c1ccco1 820606 SSLSXBXNMOJKQQ-UHFFFAOYSA-N 390.347 5.103 0 50 GKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(C)cc2)c2ccccc2)C[C@H]1C 828875 GCYCCLLYGCJMGL-CLOONOSVSA-N 398.506 5.528 0 50 GKAA CC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)cc3)cc12 1210183 PAVAOVACSCGTAR-UHFFFAOYSA-N 398.267 5.051 0 50 GKAA CCN(CC)c1ncnc2c1sc1nc(C(C)C)c3c(c12)CC(C)(C)OC3 1425812 MJJXJSQVNRKENE-UHFFFAOYSA-N 384.549 5.060 0 50 GKAA O=[N+]([O-])C(=C(Nc1ccccc1)Nc1ccccc1)C(Cl)=C(Cl)Cl 1640416 IJURCJWRCXZRLF-UHFFFAOYSA-N 384.650 5.542 0 50 GKAA O=C(Nc1c(F)cccc1F)c1ccc(CSc2ccc(Cl)cc2)cc1 2851096 XIOZFDPCFBALJA-UHFFFAOYSA-N 389.854 6.163 0 50 GKAA Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)C[C@@H]2c1ccco1 4786672 XHOCXMOWEHRLED-QGZVFWFLSA-N 377.831 5.812 0 50 GKAA c1csc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 5740230 RNLUYTDUBMGOTP-XUZZJYLKSA-N 382.488 6.144 0 50 GKAA Cc1ccc2c(C)c(C(=O)N3CCCC[C@H]3CCc3ccccn3)oc2c1C 12299418 PWIZMUWOVOXIMS-FQEVSTJZSA-N 376.500 5.381 0 50 GKAA Cc1ccc(C)c(-n2cc(CN(C)[C@@H](C)c3ccon3)c(-c3ccccc3)n2)c1 12372816 IQWDKNARKURKBI-IBGZPJMESA-N 386.499 5.337 0 50 GKAA CC(=O)c1cc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3C)C2)cs1 12385152 AZSBLCCEONGFJG-INIZCTEOSA-N 375.921 5.007 0 50 GKAA Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2 55161373 ONCCVJKFWKAZAE-UHFFFAOYSA-N 395.299 6.793 0 50 GKAA in-vitro CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21 55910133 SOIZAFVNIXAZFQ-UHFFFAOYSA-N 396.446 5.547 0 50 GKAA in-vivo CC(C)[C@@H](C)/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 257349307 NFXOUCCTSGUSAN-GGTZHTEZSA-N 398.675 7.699 0 50 GKAA CC(=O)OC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@H]23)[C@H]1C 257349663 PZMNGIFIOIFHAJ-SJMYOVFTSA-N 382.500 5.141 0 50 GKAA COc1ccccc1[C@]1(O)[C@@H](C)[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C 824810207 TXRUHFDOQBKINN-WHLAGOTQSA-N 387.523 5.241 0 50 GKAA O=C(O)Cc1cccc(NCc2cc(F)ccc2Oc2cccc(Cl)c2)c1 1875317651 GXAIMWHLCSUWTJ-UHFFFAOYSA-N 385.822 5.511 0 50 GKAA O=C(N[C@H]1CCC[C@H]1CCc1ccccc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866759 YWVIEUUJNHJIND-SQOUVECCSA-N 396.962 5.687 0 50 GKAA COc1ccc(NC(=S)Nc2ccc(SCc3ccc(F)cc3)cc2)cc1 636467 CEYAYMLGPATRGK-UHFFFAOYSA-N 398.528 5.936 0 50 GKAA COc1cc(OC)c(NC(=O)c2ccccc2CCc2ccccc2)cc1Cl 1059096 WMCCEHNNVRSKRN-UHFFFAOYSA-N 395.886 5.395 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 1756632 OHOPXSOPNHRYEI-LJQANCHMSA-N 381.840 6.494 0 50 GKAA Clc1ccccc1-c1nnc(SCc2ccccc2)n1-c1ccccc1 2870692 JOXFJONXHNJTDO-UHFFFAOYSA-N 377.900 5.880 0 50 GKAA CCCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1 2929724 JTUOQIFFHYNUBV-UHFFFAOYSA-N 394.496 5.432 0 50 GKAA Cc1cc(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)ccc1Cl 4734946 MAXYQFBUJLCUKL-UHFFFAOYSA-N 375.877 5.074 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)Oc1c(Cl)cc(Cl)cc1Cl 4794762 DIRRTRVUUHXWGJ-UHFFFAOYSA-N 385.461 6.565 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)NCc3ccncc3)c2c1 6079470 UNWHECNRXZPHNO-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1F 6339669 ZEMKJJQQCQSSCO-UHFFFAOYSA-N 394.496 5.980 0 50 GKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(CCC(C)C)C2)cc1 12455538 GHZMPHQBHAWFRM-FQEVSTJZSA-N 380.532 5.059 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@@]12C 14925434 TTXJJFWWNDJDNR-AFAKZROOSA-N 382.632 7.373 0 50 GKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)c1 55543863 JXAKCXNWRWMIHV-UHFFFAOYSA-N 389.248 5.334 0 50 GKAA C/C(O)=C\[C@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 102278065 CEVXCHCMAWNTAB-FKRMPVFOSA-N 389.282 5.715 0 50 GKAA Clc1cccc(Cl)c1COCCOCCCCCCBr 114854410 AKLUHFHHUBIDQA-UHFFFAOYSA-N 384.141 5.482 0 50 GKAA in-vitro Cc1c(Cl)cccc1-c1ccc(C(=O)N[C@@H](C)c2nc(C3CC3)no2)cc1 426505920 VKFGBIZIZBPOIP-ZDUSSCGKSA-N 381.863 5.067 0 50 GKAA O=C(Cc1coc2c(Cl)c(Cl)ccc12)Nc1ncc(C(F)(F)F)s1 1857782941 DXGRCHWLEHRSKS-UHFFFAOYSA-N 395.189 5.396 0 50 GKAA CSCc1nc(NCc2ccc(O)cc2)c2c(-c3ccccc3)csc2n1 1875334325 JYECOPNFYCDYJL-UHFFFAOYSA-N 393.537 5.539 0 50 GKAA Cn1c(SCc2c[nH]c3ccccc23)nnc1-c1ccc(Cl)cc1Cl 968988 OBHBNCCDUQZSJN-UHFFFAOYSA-N 389.311 5.563 0 50 GKAA CCc1cccc(C)c1NC(=O)COc1ccc2cc(Br)ccc2c1 1140915 WAZCMHKTMHYUKM-UHFFFAOYSA-N 398.300 5.491 0 50 GKAA O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccc(Cl)cc1 1158815 SODFHGFBWLGXIQ-UHFFFAOYSA-N 394.927 5.057 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(CSc2ccccc2)s1 2328371 CFUXZOJHRBZCSA-UHFFFAOYSA-N 376.894 5.128 0 50 GKAA c1ccc(-c2ccccc2-c2cccc(-c3ccccc3-c3ccccc3)c2)cc1 3132472 PJHQBYBCLZCZNF-UHFFFAOYSA-N 382.506 8.355 0 50 GKAA Oc1cccc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)c1 8744159 BPXCZMRQWJBOHC-UHFFFAOYSA-N 391.268 5.879 0 50 GKAA CCC(CC)N1CCC(C(=O)Nc2ccccc2-c2cccc(OC)c2)CC1 11718119 HQMHHTUZOFMHDV-UHFFFAOYSA-N 380.532 5.201 0 50 GKAA Cc1nc(NCc2cccc(F)c2)sc1-c1ccn(Cc2ccccc2)n1 12041681 WLVGJTAGKNKEIE-UHFFFAOYSA-N 378.476 5.115 0 50 GKAA O=C(O)c1ccccc1Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1 13829437 ZCQOSCDABPVAFB-UHFFFAOYSA-N 386.278 6.220 0 50 GKAA in-vitro Clc1cc(Cl)c(C(Cl)(Cl)Cl)cc1C(Cl)(Cl)Cl 101357649 TYMVJEQTGMRYTF-UHFFFAOYSA-N 381.728 6.647 0 50 GKAA Cc1ccc(/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)o1 253500717 MFWNSDZRXMNLKW-LJVVPQPHSA-N 382.544 5.266 0 50 GKAA biogenic C[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@@H]1CCCC[C@H]1C 254700460 GSDPJKQTOQPSIY-WTGUMLROSA-N 396.572 5.157 0 50 GKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)NCc1ccccc1Cl 1875319127 QBMLESSQLAKYJG-UHFFFAOYSA-N 395.952 5.039 0 50 GKAA COc1ccccc1NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)cc1 652216 MWCAMXUNCJLWQG-UHFFFAOYSA-N 389.495 5.824 0 50 GKAA CC(=O)c1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 657416 UWUZRTVPZDKDKR-UHFFFAOYSA-N 389.238 5.412 0 50 GKAA Brc1ccccc1N1C[C@H](c2ccccc2)C(c2cccs2)=N1 4021908 AGNKCSRZROVWNS-OAHLLOKOSA-N 383.314 5.519 0 50 GKAA Cc1nc2sc(C(=O)Nc3ccc(Cl)c(Cl)c3)c(N)c2c(C)c1C 4707288 UPHSKMACAXEROW-UHFFFAOYSA-N 380.300 5.363 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3cnn(-c4ccc(F)cc4)c3n2)cc1OC 20603123 VIRNQLQLPJXKTO-UHFFFAOYSA-N 399.372 5.181 0 50 GKAA O=C(CNCc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1Cl 52537474 VYMFXXPQJNRFEX-UHFFFAOYSA-N 392.808 5.240 0 50 GKAA Cc1ccc(N2CCN(Cc3nc(-c4ccc(C)s4)oc3C)[C@H](C)C2)cc1 55060519 OHPMBBDDBVXZDC-MRXNPFEDSA-N 381.545 5.039 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@H]1C)Nc1ccccc1-2 245226919 SLFIGCWGIXPCBH-JXXFODFXSA-N 396.560 5.554 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1cccs1 473082828 ADBGLXXFRVMAGI-ZKMPZPQNSA-N 395.612 6.312 0 50 GKAA COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC 1501056576 PVTQCCFMFWASHK-UHFFFAOYSA-N 392.377 5.047 0 50 GKAA COc1cccc(Oc2ccc(NC(=O)c3sc(C(C)C)nc3C)cn2)c1 1940197619 DARWVHBJHXZKPP-UHFFFAOYSA-N 383.473 5.023 0 50 GKAA O=C(CN1CCN(CC2CC2)c2ccccc21)Nc1ccc(-c2ccccc2)cc1 2325863601 PRBFCJRPSPQEAC-UHFFFAOYSA-N 397.522 5.029 0 50 GKAA c1ccc(-c2cc(Sc3nnnn3-c3ccccc3)nc3ccccc23)cc1 628375 WVYCCYVGWFOMJO-UHFFFAOYSA-N 381.464 5.029 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc2c(c1)OCO2 828380 BHSQYQUQOZJMJA-OXQOHEQNSA-N 386.451 5.008 0 50 GKAA O=C(Nc1ccc(I)cc1)Nc1cccc2ccccc12 889235 OPGQKWOFFRMTOS-UHFFFAOYSA-N 388.208 5.088 0 50 GKAA CCc1c(C(=O)Nc2sc(C)c(-c3ccccc3)c2C(N)=O)csc1C 1055690 RIMUGFVBJQDPES-UHFFFAOYSA-N 384.526 5.007 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4ccc(F)cc4)ccc3O)oc2cc1C 1088538 BMQFWMKABWNFPJ-UHFFFAOYSA-N 376.387 5.209 0 50 GKAA CCc1ccccc1NC(=O)CSc1nc2cc(C(F)(F)F)ccc2s1 1125408 MDYYERUKHGJSSM-UHFFFAOYSA-N 396.459 5.608 0 50 GKAA O=C(Nc1cccc(NC(=O)c2cc(Cl)ccc2Cl)c1)c1cccs1 1166049 FTMZHGIUTBZXTB-UHFFFAOYSA-N 391.279 5.560 0 50 GKAA COC(=O)c1ccc(OCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c(N)c1 1761833 QRTHBJHZMKOEGQ-UHFFFAOYSA-N 399.531 5.227 0 50 GKAA COc1ccccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 2851525 AHZAPQNCUBCHTJ-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA Clc1ccc(OCCCOc2ccccc2Br)c2ncccc12 2863137 PNCSNYLYTMKPHJ-UHFFFAOYSA-N 392.680 5.499 0 50 GKAA COc1ccc(C(=O)C[C@H](Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 2944150 XBTUAHSPQMKSIN-QFIPXVFZSA-N 379.887 6.083 0 50 GKAA CC(C)COc1cccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 2993197 QWLHEHYHNSBDMQ-UHFFFAOYSA-N 395.886 6.419 0 50 GKAA O=C(CCSc1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 4592945 PRELFZWSAPGNGN-UHFFFAOYSA-N 384.372 5.561 0 50 GKAA CC1(C)CC(NC(=O)c2ccccc2SCc2ccccc2)CC(C)(C)N1 4843333 RGSYMAFGRSHCDF-UHFFFAOYSA-N 382.573 5.018 0 50 GKAA CCCCn1c([C@H]2CC(=O)N(c3cccc4ccccc34)C2)nc2ccccc21 5042115 FHZXEICKYZFTNJ-IBGZPJMESA-N 383.495 5.510 0 50 GKAA C[S@](=O)c1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 5116013 GABQPFWIQFRJSE-JOCHJYFZSA-N 375.664 5.053 0 50 GKAA in-vitro CCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C(F)(F)F)oc2cc1O 5444888 MFHMVRSXKGLIJH-UHFFFAOYSA-N 391.370 5.357 0 50 GKAA biogenic CCC[C@@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 6274321 XFQLIUQBMLJTPW-AZUAARDMSA-N 375.299 6.053 0 50 GKAA Cc1ccc(C)c(-n2cc(CN(C)Cc3nccs3)c(-c3ccccc3)n2)c1 12589372 DLOYOPDZHUSBMG-UHFFFAOYSA-N 388.540 5.245 0 50 GKAA Fc1ccccc1Cn1ccc(NC(=S)Nc2cccc(Cl)c2Cl)n1 13329357 IPBHOJHYFVOWJU-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3ccc(F)c(Cl)c3)c2C)c1 13331443 CVIXFYMVRUZYIF-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc(OC)c3)nc21 20603556 OZTRGTOWULTHNE-JTQLQIEISA-N 391.443 5.038 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccccc3Cl)on2)on1 33269961 LBYMMBZKDDCTIM-KRWDZBQOSA-N 385.851 5.084 0 50 GKAA CCNc1ccnc(NCc2ccc3[nH]c(-c4ccc(F)cc4)c(C)c3c2)n1 71730447 NBXYAMXRPJQMMP-UHFFFAOYSA-N 375.451 5.116 0 50 GKAA Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(OC(C)C)cc4)=NN23)cc1 226594596 TTYAPZOMCSUYPW-RSXGOPAZSA-N 398.506 6.025 0 50 GKAA 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[C@@]12C 257348083 BEQJXDZPPMABOO-FEOCOELRSA-N 388.592 5.372 0 50 GKAA O=c1c2ccc(Cl)cc2nc2n1CCC2=Cc1csc(-c2ccsc2)n1 1857529923 LTYZPMGMPAQFMX-UHFFFAOYSA-N 397.912 5.179 0 50 GKAA C[C@H](CCC1CCCC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 1875343021 CQYWJFQGCLYGCY-LJQANCHMSA-N 387.527 5.628 0 50 GKAA O=Cc1ncc(Br)cc1OCc1cc(Cl)c2ccccc2c1 2325899096 NUKWXSJPJGRRSD-UHFFFAOYSA-N 376.637 5.042 0 50 GKAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1ccc(OC)cc1 649149 QNHOWBRDDYACRX-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1ccc2ccccc2c1 669022 LRTXBABEJNCWRK-UHFFFAOYSA-N 399.837 5.949 0 50 GKAA CC1=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C)cc4)c(Cl)c3)C(=O)[C@@H]2C1 991646 ARMZKORMJCUSJP-ZWKOTPCHSA-N 381.859 5.286 0 50 GKAA O=C1C[C@@H](c2ccccc2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21 1123594 DRKZXBOKVKSPCI-AWEZNQCLSA-N 376.268 5.129 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)c3cccs3)ccc12 1157624 TVTWROBBFWDNSO-UHFFFAOYSA-N 390.460 5.281 0 50 GKAA Cc1ccccc1C(=O)N[C@@H](Nc1cccc(Cl)c1)C(Cl)(Cl)Cl 2678286 SWMICQXKZJLWNN-OAHLLOKOSA-N 392.113 5.187 0 50 GKAA Cc1sc2ncnc(SCC(=O)c3ccc(F)cc3)c2c1-c1ccccc1 2679416 UOFFYBFFCGWWCP-UHFFFAOYSA-N 394.496 5.781 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2cc(Cl)ccc2Cl)c(OC)c1 2984315 UTXZYNROZWYAQC-ONEGZZNKSA-N 397.298 5.510 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 2998830 QODBMANIUQFPNZ-QHHAFSJGSA-N 394.607 6.318 0 50 GKAA CCCC(=O)Nc1ccccc1NC(=O)c1ccc(OCc2ccccc2)cc1 4843059 RDNNJXMQPXFGNT-UHFFFAOYSA-N 388.467 5.257 0 50 GKAA Cc1nn2c(NCCCN(C)C)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 5556989 BMMIYECTMFNDOB-UHFFFAOYSA-N 399.970 5.019 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCC[C@@H]1C 5980011 NSYNLOZPUIUBEF-AWEZNQCLSA-N 388.558 5.163 0 50 GKAA CC(C)c1cc(C(=O)N2CCC[C@H](CCc3ccccc3C(F)(F)F)C2)[nH]n1 71524109 DOLZPNLMWVSWDW-OAHLLOKOSA-N 393.453 5.037 0 50 GKAA Cc1ccc2cc(C(=O)Nc3ccc(-n4cccn4)cc3C(F)(F)F)ccc2n1 126758008 PWFJXPDQSWHPFP-UHFFFAOYSA-N 396.372 5.000 0 50 GKAA CSc1ccccc1C(=O)Nc1ccc2[nH]c(-c3cccc(F)c3)nc2c1 195700417 LAAAZXWYCKKVIK-UHFFFAOYSA-N 377.444 5.343 0 50 GKAA O=C(CNc1c(Cl)cc(Cl)cc1Cl)c1cc2ccccc2oc1=O 644841 KDEQDAYPJGZCFE-UHFFFAOYSA-N 382.630 5.048 0 50 GKAA CCOc1cccc(C(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)c1 693119 JKZNFLPDNPKIKU-UHFFFAOYSA-N 399.450 5.363 0 50 GKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3s2)c1)c1cc2ccccc2o1 1207589 YBUXWWGJCWZPIJ-UHFFFAOYSA-N 386.432 5.667 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(C)Cc1ccccc1 1214467 BVNZPEAOWGHBQP-UHFFFAOYSA-N 375.255 5.229 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 4561144 ZNUMBJWSHANYMO-NSHDSACASA-N 381.328 5.634 0 50 GKAA CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1 4619095 XTTXIDGKWWAJTI-UHFFFAOYSA-N 396.508 5.331 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1ccc2c(c1)CCC2 5032033 CHAOBOLOMPGDRG-UHFFFAOYSA-N 383.491 6.518 0 50 GKAA O=C(Cc1cccs1)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12 5035510 AUGWYKZLKNHLMF-UHFFFAOYSA-N 394.427 5.067 0 50 GKAA O=C(O)CCCCCCCCCCCCCCCCCCCCCCC(=O)O 5177797 QXGVRGZJILVMDF-UHFFFAOYSA-N 398.628 7.738 0 50 GKAA biogenic Cc1nc(NCc2ccc(F)cc2)sc1-c1ccn(Cc2ccsc2)n1 12453022 VXEWFXOREQMPBR-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA C(=C/c1ccccc1)\CN1CCN(Cc2cccc(OCc3ccccc3)c2)CC1 19156875 XTQZJJBBOYCKFA-RIYZIHGNSA-N 398.550 5.097 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(F)cc4)nc32)cc1 20602830 DUKJXMYPGVDEOH-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA CN1CCc2ccccc2[C@]12C[C@@H](c1ccccc1)c1c(ccc3ccccc13)O2 101358586 AQKKAFOHJNMXGQ-RBJSKKJNSA-N 391.514 6.095 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cnc(C)s1 169822366 QBVDGHNBPOLJIZ-UHFFFAOYSA-N 388.209 5.508 0 50 GKAA Cc1cc(C(=O)Nc2cc3c(cc2F)CCC(=O)N3)sc1-c1ccc(F)cc1 252540385 PIAVJYFVPJAGMK-UHFFFAOYSA-N 398.434 5.139 0 50 GKAA O=C(Cc1ccccc1)Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1 641005 OYGFCTDQTMOYEY-UHFFFAOYSA-N 377.296 5.222 0 50 GKAA FC(F)(F)c1c2c(nc3cc(-c4cccc(Br)c4)nn13)CCCC2 657245 USDCHSGTWYOKGQ-UHFFFAOYSA-N 396.210 5.056 0 50 GKAA Cc1sc2ncnc(SCC(=O)c3cc(Cl)sc3Cl)c2c1C 1162307 AKCXJQFYUKWLDD-UHFFFAOYSA-N 389.354 5.651 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccccc3C)nc2c1 1212454 YBPVNVGXUVGTFW-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1ccc2[nH]cc(CCNC(=S)Nc3ccc(Cl)cc3Cl)c2c1 2231254 LVUHVIBCKUTTQV-UHFFFAOYSA-N 394.327 5.012 0 50 GKAA CC(C)Oc1ccc([C@@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 2306506 ZLKPTJNMVGSRBS-LJQANCHMSA-N 396.494 5.601 0 50 GKAA Cc1ccccc1-n1c(/C=C/c2c[nH]c3ccccc23)nc2ccccc2c1=O 4178557 NESVAIYXDNKRHK-CCEZHUSRSA-N 377.447 5.346 0 50 GKAA CCCCOc1ccc(C(=O)NCC2(c3ccccc3)CCCC2)cc1OC 4754867 UBOFZTDXJXPUGB-UHFFFAOYSA-N 381.516 5.116 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCCC[C@@H]2CC)sc2c1CCCCC2 6603958 MYBIIMVJFWFRMN-AWEZNQCLSA-N 394.606 5.155 0 50 GKAA Cc1c([C@@H](C)NC(=O)c2ccc(Oc3ccccc3)o2)cnn1-c1ccccc1 12072347 RBTGTTMFEHDTAK-MRXNPFEDSA-N 387.439 5.057 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)s1 20604729 YNSSEONYEXOEEL-UHFFFAOYSA-N 377.366 5.615 0 50 GKAA COc1cc(CNc2nc(C)c(-c3ccn(C4CCCC4)n3)s2)ccc1F 23146046 QDZHTVRAOOQWDJ-UHFFFAOYSA-N 386.496 5.190 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1cccc(F)c1 36294609 OCOICOMCAJNSCA-UHFFFAOYSA-N 385.482 6.869 0 50 GKAA in-vivo CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12 40422668 UNDGVXYIMIZWAS-UHFFFAOYSA-N 379.843 5.448 0 50 GKAA in-vitro COc1cccc(-c2nc3cc(F)ccc3cc2CNCc2cccs2)c1 55326737 LERGAIADTMNLQO-UHFFFAOYSA-N 378.472 5.401 0 50 GKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(O)cc1 145128182 NTFOHBHKSKGHIA-UHFFFAOYSA-N 377.444 5.521 0 50 GKAA COc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1Cl)O2 226947063 ROUVHHMTYZIHQQ-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C 257347999 ALAMGHJSLWPZHS-RRZBQIKZSA-N 382.676 8.440 0 50 GKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 1775971532 SJVHJUXPVOZUQL-UHFFFAOYSA-N 384.206 5.121 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NCc2ccccc2C)c2c(c1)[C@@H](C)CCN2 1875357410 FVLYMJLLNMQNAJ-IBGZPJMESA-N 399.538 6.087 0 50 GKAA CCC[C@@H](Nc1cnn(CC(C)(C)O)c1)c1ccc(Oc2ccccc2)cc1 2325822436 XOGOKGDUJQWHCF-JOCHJYFZSA-N 379.504 5.400 0 50 GKAA CC(C)(CNC(=O)N1CCCc2occc2C1)c1ccc(Cl)c(Cl)c1 2325825465 QVCVIIUOOGAVIV-UHFFFAOYSA-N 381.303 5.022 0 50 GKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(Br)cc1 753312 URHZGGSOJNPILZ-UHFFFAOYSA-N 379.468 5.662 0 50 GKAA Cc1cc(=O)oc2cc(OCc3cccc(Br)c3)c(Cl)cc12 1153184 POBUSDMJMVERAN-UHFFFAOYSA-N 379.637 5.096 0 50 GKAA Cc1ccc(N[C@@H](c2ccc(C)s2)c2nnnn2-c2c(C)cccc2C)cc1 4714361 QWFSQKDZEGRAKN-FQEVSTJZSA-N 389.528 5.159 0 50 GKAA CC[C@H](C)N(C(=O)C(C)(C)C)c1ccc(N(C(=O)C(C)(C)C)[C@@H](C)CC)cc1 6224543 PILYYPOOKHLGJD-ROUUACIJSA-N 388.596 6.042 0 50 GKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1oc2ccccc2c1C 6825379 XDMCWTNBHQRIFR-UHFFFAOYSA-N 391.448 5.509 0 50 GKAA Cc1nc2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc2n1C 8656901 LAMOWJFBWVRKIB-UHFFFAOYSA-N 399.885 5.889 0 50 GKAA Cc1ccc([C@@H](C)CCN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)o1 12151273 WYRWGPUXBUZTSB-SFHVURJKSA-N 377.532 5.275 0 50 GKAA COc1ccc(-c2n[nH]cc2CN(C)Cc2cc3ccccc3s2)cc1F 12316201 YIBMYGMFXBCZSN-UHFFFAOYSA-N 381.476 5.071 0 50 GKAA O[C@@H](Cc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(F)cc1 16675693 UNVRHAYLRCDRFI-NRFANRHFSA-N 380.850 5.153 0 50 GKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 25572875 RLWASFGQVCIKHC-FYYLOGMGSA-N 392.861 6.030 0 50 GKAA O=c1[nH]c2c(s1)[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 245229113 NOUAOHKFTLZQIJ-YRASXDPISA-N 383.460 5.108 0 50 GKAA COc1cc(-c2nc3ccccc3[nH]2)ccc1OCc1ccc(Cl)c(Cl)c1 1848442389 ADKMGFXREWHBCO-UHFFFAOYSA-N 399.277 6.124 0 50 GKAA FC(F)Oc1ccccc1-c1cn([C@@H]2CCCc3ccc(Cl)cc32)nn1 2325840283 WOWSUJBQEZASFB-QGZVFWFLSA-N 375.806 5.126 0 50 GKAA Cc1ccc([C@H](CC(=O)c2ccc(Br)cc2)[C@H]2CCCCC2=O)cc1 624346 IARYZFYJKFMXML-UXHICEINSA-N 399.328 5.873 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 1053749 ATNQMPBPESOMES-UHFFFAOYSA-N 380.753 5.575 0 50 GKAA COc1ccccc1CNC(=O)c1ccc(CSc2ccc(C)cc2)cc1 1059152 SQSJHUANXVXECF-UHFFFAOYSA-N 377.509 5.226 0 50 GKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)[C@@H](C(=O)O)C1 2743943 KMYUZYSMWREZBT-MSOLQXFVSA-N 398.528 5.121 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cn3)c3ccccc3n2)cc1 2765956 OUSWRHRNXXOLCR-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA COc1ccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)cc1OC 2860817 VKVKHGXYFJWJNL-UHFFFAOYSA-N 380.391 5.590 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1C(=O)N1CCCCCC1 2879975 FDXQDJJQFGVWES-UHFFFAOYSA-N 383.491 5.601 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)CC[C@@H]3C)CCC[C@@]21C 4212953 ILYCWAKSDCYMBB-OPCMSESCSA-N 398.675 7.721 0 50 GKAA world CC[C@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3)s2)cc1 9170106 URTCMFOKCOPUNH-AWEZNQCLSA-N 382.489 5.275 0 50 GKAA O=C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 11662225 QLIUWORDMXIOSH-HSZRJFAPSA-N 376.475 5.361 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@](C)(Cc1ccccc1)c1ccccc1 43762744 VWISIDIVAIFMGB-UWIXBZKZSA-N 378.556 6.191 0 50 GKAA C[C@H](COC(=O)c1ccccc1Nc1cccc(Cl)c1Cl)CN(C)C 96027005 JCIDTKHBHIJDSU-ZDUSSCGKSA-N 381.303 5.092 0 50 GKAA CC(C)=C1CC[C@@](COC(=O)[C@@]23CC[C@@H](CC2=O)C3(C)C)([Si](C)(C)C)C1 216505865 GLFOHFPXHKVDLN-MTNREXPMSA-N 376.613 5.524 0 50 GKAA CN(Cc1ccc(O)cc1)c1nc(Cl)nc2scc(-c3ccccc3)c12 1875346892 ODQVJTNPKQXGKJ-UHFFFAOYSA-N 381.888 5.354 0 50 GKAA Nc1nc(SCc2ccc(Cl)c(Cl)c2)nc2sc3c(c12)CCC3 680214 YLQYDEJEPKDFEC-UHFFFAOYSA-N 382.341 5.361 0 50 GKAA COc1ccc([C@H](C)NC(=O)c2csc(C)c2-c2ccccc2)cc1OC 1056591 HNJBDGJEENQNDL-AWEZNQCLSA-N 381.497 5.232 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3F)nc2c1 1206996 FHRNXYCAFAONPN-UHFFFAOYSA-N 396.805 5.305 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1 2760173 HQYPSHTZPBLIEQ-UHFFFAOYSA-N 387.464 5.174 0 50 GKAA CCCC[C@@H](CC)COC(=O)c1ccc(C(=O)OC[C@H](CC)CCCC)cc1 4284397 RWPICVVBGZBXNA-WOJBJXKFSA-N 390.564 6.433 0 50 GKAA biogenic COc1cc2c(cc1NC(=O)COc1cc(C)ccc1C)oc1ccccc12 4649330 WLRKKCVLGNOBHA-UHFFFAOYSA-N 375.424 5.229 0 50 GKAA Cc1c(OCc2ccc(Cl)cc2Cl)ccc2c3c(c(=O)oc12)CCC3 4746047 FWICWAQJZXLYKB-UHFFFAOYSA-N 375.251 5.476 0 50 GKAA COc1ccc(-c2c(NC(=O)C(C)C)oc3c(sc4ccccc43)c2=O)cc1 5451665 SOMIOCBXJXLLRV-UHFFFAOYSA-N 393.464 5.278 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2[C@@H](C)CCC[C@@H]2C)c2cccc(Cl)c2n1 6789856 WIOJSSMHSAOOAV-IRXDYDNUSA-N 392.930 6.267 0 50 GKAA CCCCc1nc2cc(C(=O)N3CCC(Oc4ccc(C)cc4)CC3)ccc2o1 14967207 JPTVUFLKLRPANR-UHFFFAOYSA-N 392.499 5.162 0 50 GKAA C[C@H]1CN(CCCCOc2ccc(C(C)(C)c3ccccc3)cc2)C[C@@H](C)O1 16247238 CCOLCOPPEFRFIM-OYRHEFFESA-N 381.560 5.281 0 50 GKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)c(F)c1 20271639 MINYESMJPUOQCU-QHCPKHFHSA-N 376.431 5.056 0 50 GKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358898 XAVRSHOUEXATJE-LJXWIPRSSA-N 382.588 6.607 0 50 GKAA CCOc1cc(CNc2ccccc2)ccc1OCC(=O)Nc1cccc(C)c1 409271831 NSLZWULGTASTJU-UHFFFAOYSA-N 390.483 5.023 0 50 GKAA COc1cccc(-c2ncc(-c3nccn3CCCC[C@@H]3CCCO3)s2)c1 1857682220 SGGFGDWUWANWHS-QGZVFWFLSA-N 383.517 5.032 0 50 GKAA Cc1nc(-c2ccc(CCNC(=O)c3ccc(C(F)(F)F)cc3)s2)cs1 1875256136 YCXQIJDPQKDSKI-UHFFFAOYSA-N 396.459 5.171 0 50 GKAA CCOc1cc(COC(=O)C2CC(C)(C)CC(C)(C)C2)c(Br)cn1 1875332667 DHBQNLISVDIJBQ-UHFFFAOYSA-N 398.341 5.139 0 50 GKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccco1 623747 PPWCUXZSHZBDTK-UHFFFAOYSA-N 375.833 5.091 0 50 GKAA O=C(c1ccccc1Br)N(Cc1ccccc1)Cc1ccccc1 634152 ZUGSMSIGBOZFOP-UHFFFAOYSA-N 380.285 5.292 0 50 GKAA Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccccc2Cl)cc1 637815 QQNUGZJKIFNWSW-QFIPXVFZSA-N 398.911 5.436 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@@H](C)C2 1049797 AYTWXDJFUJFLAX-CYBMUJFWSA-N 394.496 5.279 0 50 GKAA COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)C4CCCCC4)ccc23)cc1 1146713 YNNCGMCNAOVUOQ-UHFFFAOYSA-N 392.451 5.263 0 50 GKAA Nc1c(-c2ccc(Cl)cc2)cnc2cc(-c3ccc(Cl)c(Cl)c3)nn12 1406940 HPJFSSHBLRHKLC-UHFFFAOYSA-N 389.673 5.606 0 50 GKAA O=C(O)c1ccc(Sc2ccc(OCc3ccc4ccccc4n3)cc2)cc1 1548659 LUJVBUZNMXMQRK-UHFFFAOYSA-N 387.460 5.663 0 50 GKAA Fc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)cc1Cl 2215227 CMWOQHPWGKWUPR-UHFFFAOYSA-N 375.321 5.211 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)O)cc(-c3cccc(Br)c3)nc12 2526026 HNCJDXGTCZHGNP-UHFFFAOYSA-N 376.637 5.324 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)N1CCN(c2ccc(Cl)cc2)CC1 2856937 ROMKNWDLGBVJHD-UHFFFAOYSA-N 384.694 5.001 0 50 GKAA Cc1cc(C)c(NC(=O)COc2ccc(Br)cc2Cl)c(C)c1 2878227 LBRLTYQQOXMOJH-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA COc1cc(C(=O)Nc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1 2979392 ITVFBQVBHPYCAF-UHFFFAOYSA-N 385.822 5.319 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)c(OC)c1 4011749 KKEFDQUPJPZNOR-JOCHJYFZSA-N 392.886 5.713 0 50 GKAA CC(C)(CNC(=O)Nc1cccc2ccccc12)OC12CC3CC(CC(C3)C1)C2 4694103 OELCUXSZJAYFJZ-UHFFFAOYSA-N 392.543 5.725 0 50 GKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 5063775 YJLDYOICGLKXSX-QGZVFWFLSA-N 397.474 6.226 0 50 GKAA O=C(Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)c1ccccc1F 5077735 ONKCILNJZWATJX-UHFFFAOYSA-N 392.474 5.233 0 50 GKAA COc1ccc([C@@H]2[C@H]3C(c4ccc(Cl)cc4)=N[C@H](C4CCCCC4)N32)cc1 25504171 JXHDDTCKFBPDJD-FOMDFCNTSA-N 380.919 5.483 0 50 GKAA Cc1ccc(-c2ccccc2)cc1C(=O)NCCc1nc(-c2ccccc2)oc1C 2325864078 FYFRVOTYPASSBO-UHFFFAOYSA-N 396.490 5.598 0 50 GKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccoc1C 656883 DWUNTPSNUPCALT-UHFFFAOYSA-N 375.833 5.009 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 1113914 PWIPPLXFAVTEDK-UHFFFAOYSA-N 398.796 5.608 0 50 GKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1cccc(Cl)c1Cl 1837984 PBEAHDMUFPOYQH-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)Nc1ccccc1-2 2911232 ZZRVYYDOFNDWAC-KRWDZBQOSA-N 384.892 5.197 0 50 GKAA O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)c1ccccc1 3123118 SNWAEAOKNGFVAM-UHFFFAOYSA-N 379.284 5.427 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)Cc1ccccc1Cl 4802800 BEWVWNGYSGPFME-XUVDGOIQSA-N 391.942 5.726 0 50 GKAA CCOc1cc2c(cc1OCC)[C@H](c1ccc(O[C@@H](C)CC)cc1)CC(=O)N2 7342058 CPUNGPIQOVSEIK-YJBOKZPZSA-N 383.488 5.135 0 50 GKAA O=C(c1cc(F)ccc1F)[C@@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 11720742 OLWUGPIWSFEMPD-CQSZACIVSA-N 383.360 5.079 0 50 GKAA O=C(C1=CCCC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(Cl)c1 11933297 QYQAJYARKVDWEU-QFIPXVFZSA-N 376.887 5.406 0 50 GKAA CCOc1ccc2nc(NC(=O)Nc3ccccc3Br)sc2c1 13745985 QEFROTZRIHJBKN-UHFFFAOYSA-N 392.278 5.102 0 50 GKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(-c4ccc(Cl)s4)nc32)cc1 20604727 RQLRLYHSHSWXQA-UHFFFAOYSA-N 397.784 5.960 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3C2CCCCC2)cc1 25572814 KBHKRJMDQIGZAT-UNMCSNQZSA-N 384.882 5.929 0 50 GKAA Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 596881 LEZWWPYKPKIXLL-GOSISDBHSA-N 381.690 5.801 0 50 GKAA aggregator,biogenic,fda O=C(c1ccc(F)cc1)n1c(SCc2ccc(F)cc2)nc2ccccc21 1165599 RNGZGNBFQXDJCS-UHFFFAOYSA-N 380.419 5.295 0 50 GKAA CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1 1585847 ZQZFYGIXNQKOAV-OCEACIFDSA-N 387.523 5.702 0 50 GKAA endogenous,world Cc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2C=O)c1 2875964 XWOMQRGHEBALKC-UHFFFAOYSA-N 377.278 5.151 0 50 GKAA CCCOC(=O)c1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 2969278 SWMYZDJDZKHLDD-UHFFFAOYSA-N 389.451 5.085 0 50 GKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4ccc(Cl)cc4)c3)oc2cc1C 2974283 ZDCQIMTVODQBEK-UHFFFAOYSA-N 390.870 6.326 0 50 GKAA CC1(C)Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 5500042 BOTHHUPGIADVCE-HXUWFJFHSA-N 397.305 6.426 0 50 GKAA Cc1cccc(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)n1 6401892 SJFNCHGINDWIRS-UHFFFAOYSA-N 387.870 5.819 0 50 GKAA Cc1cc(C)cc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c1 7004131 UYFPTRLMGBCZOP-UHFFFAOYSA-N 396.494 5.475 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O 13408820 PORULZDRKHXBSZ-VIDNYMPJSA-N 376.540 5.573 0 50 GKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)c3ccc(C)s3)C2)c1 14889057 PACSMJINTRWGSB-LJQANCHMSA-N 391.540 5.150 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)on2)no1 33269780 GZXKOOAJFJBJCD-QGZVFWFLSA-N 385.851 5.084 0 50 GKAA CSc1ccccc1NC(=O)N1CCCC[C@@H]1c1ccc(CN(C)C)cc1 96148334 MYPVTSXGBOUIED-HXUWFJFHSA-N 383.561 5.229 0 50 GKAA COc1ccc([C@@H]2CC(c3c(O)oc(C)cc3=O)=Nc3ccccc3S2)cc1 198854830 QWCMRPZHHXHBQR-FQEVSTJZSA-N 393.464 5.020 0 50 GKAA CN(Cc1ccc(C(F)(F)F)cc1)C(=O)COc1ccc(Cl)cc1Cl 2325705608 QNOXYIFQAUVENM-UHFFFAOYSA-N 392.204 5.050 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)s1 671100 RMRUYSVGZWIDJH-UHFFFAOYSA-N 384.504 5.865 0 50 GKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccccc4Cl)c3)oc2cc1C 1207736 HTDUELPPIDQDNR-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA Cc1ccc(S(=O)(=O)c2nc(SC3CCCCC3)sc2Cl)cc1 2823134 MQOAUFVTBLGZFW-UHFFFAOYSA-N 387.979 5.363 0 50 GKAA Cc1ccccc1NP(=O)(Oc1cccc(C)c1C)Oc1cccc(C)c1C 2963501 MIUNNFLFUQYCOB-UHFFFAOYSA-N 395.439 6.907 0 50 GKAA CSc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC(C)C)cc1 11815609 VKBAKPNXVVEKJJ-QHCPKHFHSA-N 378.541 5.410 0 50 GKAA O=C1CCCC[C@@H]1[C@H]1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1 164580250 ROCBGWYRBGOKJX-RTBURBONSA-N 398.528 5.080 0 50 GKAA C[C@@H](CC(=O)Nc1c(Oc2ccc(Cl)cc2)ccc2ncccc12)C(C)(C)C 1875340992 BODQYWUXLGMUQN-HNNXBMFYSA-N 396.918 6.691 0 50 GKAA CCCc1c(C(=O)OC[C@H]2CCc3ccccc3C2)cnn1-c1ccccc1C 1875343088 PLKYEIKBJDHRGR-IBGZPJMESA-N 388.511 5.095 0 50 GKAA O=C(Nc1ccc2sc(S)nc2c1)c1cc2c(Cl)cc(Cl)cc2[nH]1 2325876486 XBCQUNKVCSTFHZ-UHFFFAOYSA-N 394.308 5.625 0 50 GKAA Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)c(C)c1 671249 HYBBYXUDWGDQSE-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA Cc1ccc2cccc(SCC(=O)Nc3ccc(Br)cc3)c2n1 827216 QZOWGSNONOHPCS-UHFFFAOYSA-N 387.302 5.037 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(OC(=O)c2ccco2)cc1 959469 FJZNKDIAVXUYDI-UHFFFAOYSA-N 376.195 5.058 0 50 GKAA Cc1ccccc1C(=O)N(CCOc1ccccc1)c1ccc2ccccc2c1 1152476 NVJIBTJERPSKIA-UHFFFAOYSA-N 381.475 5.874 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)c3ccco3)c(Cl)cc12 1167561 UTQUEKMPPCKONN-UHFFFAOYSA-N 394.810 5.158 0 50 GKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4Cl)nc3c2)cc1 1204289 KNDJKOCZNJIPJB-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)ccc2Cl)n1 1389612 KRCUNJYLJUBDRJ-UHFFFAOYSA-N 381.646 5.286 0 50 GKAA O=C1CSC2=NC3=C(CCc4ccccc43)[C@@H](c3cccc4ccccc34)N12 1411865 CFAFOWJFQKLIQR-HSZRJFAPSA-N 382.488 5.183 0 50 GKAA COc1ccc(C)cc1NC(=O)OCCOc1ccc(-c2ccccc2)cc1 2141399 YKIHSICUEXXCDM-UHFFFAOYSA-N 377.440 5.298 0 50 GKAA Cc1ccc(C)c(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1 2494934 COJYIFKJMHOZJL-UHFFFAOYSA-N 387.589 6.474 0 50 GKAA Cc1ccc(N[C@@H]2C[C@@H](C)N(C(=O)c3cccc(F)c3)c3cc(C)ccc32)cc1 2834448 WEFYLRFNYYBUNY-WZONZLPQSA-N 388.486 6.035 0 50 GKAA C[C@H](c1ccccc1)[C@@H]1Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1 2998878 VKSTVABDPQFJCU-QVKFZJNVSA-N 396.412 5.908 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cc(Cl)ccc1Cl 4838579 KWUGHNZPELUXDQ-UHFFFAOYSA-N 399.233 5.760 0 50 GKAA Cc1ccc(-n2nc(-c3ccccc3)c3cnc4cc5c(cc4c32)OCO5)cc1C 4969979 CYQRQEUQWJQIEJ-UHFFFAOYSA-N 393.446 5.586 0 50 GKAA Cc1ccccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13329371 CFQIEIOMONOZMJ-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1ccc(CCn2c(=S)[nH]c3sc(-c4ccccc4)cc3c2=O)cc1 17080669 UBSLGJVNMSKCMH-UHFFFAOYSA-N 394.521 5.039 0 50 GKAA CCCCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21 71746287 IUWBHGFOHXVVKV-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro Brc1ccc(-c2ccccc2-c2ccc(Br)cc2)cc1 136600891 CJNMHWJZCGSVQG-UHFFFAOYSA-N 388.102 6.546 0 50 GKAA O=C(Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1)C1CC1 263639814 KBSJHUVRDIKBGT-UHFFFAOYSA-N 379.769 5.022 0 50 GKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccccc2Cl)c1 724637 UOTSDTCOOSLOKS-UHFFFAOYSA-N 397.327 5.123 0 50 GKAA c1cc2c(cc1Nc1nc(-c3ccc(C4CCCCC4)cc3)cs1)OCO2 759196 NSIPSBLOBQJEFK-UHFFFAOYSA-N 378.497 6.330 0 50 GKAA O=C(Nc1cccnc1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 996625 GYPYZWJTPGUVNL-UHFFFAOYSA-N 394.261 5.856 0 50 GKAA FC(F)(F)c1ccc(N2CCCCC2)c(NC(=S)Nc2ccccc2)c1 1127971 VIVNOWLQLRYPSP-UHFFFAOYSA-N 379.451 5.505 0 50 GKAA Cc1c(C(=O)c2ccccc2)oc2c(Br)cc(Br)cc12 1384997 QTUHVLIJMIMWEV-UHFFFAOYSA-N 394.062 5.497 0 50 GKAA Cc1cc2oc(=O)c3c(c2c2occ(-c4ccc(-c5ccccc5)cc4)c12)CCC3 2231337 ULGBFOVMYOXYTA-UHFFFAOYSA-N 392.454 6.670 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2SCC)sc2c1CCCC2 2853289 IIXRDKMSWAJNLU-UHFFFAOYSA-N 389.542 5.168 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCC12CC3CC(CC(C3)C1)C2 4577707 WEQDBMDQIJLQQM-UHFFFAOYSA-N 384.907 5.250 0 50 GKAA Cc1ccc(-c2nn(-c3ccc(C)c(Cl)c3)c(-c3ccc(C)cc3)c2C)cc1 13960780 ANBRSFULSWGCTN-UHFFFAOYSA-N 386.926 7.093 0 50 GKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(CC(C)(C)C)C2)cc1 14964447 CYTMGDNATAILEF-LJQANCHMSA-N 380.532 5.059 0 50 GKAA CN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)C[C@H]2[C@H]1c1ccccc1 63111068 SPPOYKISQNMIHA-AOOMJTDYSA-N 393.534 5.245 0 50 GKAA CNc1nc(NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)ncc1F 71745919 HXMFNXVHPWLJKW-UHFFFAOYSA-N 395.869 5.380 0 50 GKAA COC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C 101125741 HGMNCWQJFNALQH-ZIIOBXJTSA-N 394.643 7.775 0 50 GKAA CCn1ncc2ccc(NC(=O)c3cc(-c4ccccn4)ccc3Cl)cc21 132544771 FSCUWFJWDQEPCE-UHFFFAOYSA-N 376.847 5.024 0 50 GKAA COC(=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 248223403 IMNIZYXAQQBADI-NQFMAGOUSA-N 388.592 5.516 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257348511 GMYIQXIETNKRRM-JLLCDCETSA-N 388.680 7.469 0 50 GKAA Cc1ccc(-c2c([C@@H]3CCC(=O)N3Cc3ccccc3)[nH]c3ccccc23)cc1 334163595 YJVYYJQWNULGHW-QHCPKHFHSA-N 380.491 6.007 0 50 GKAA CC(=O)c1cnc(N(C(=O)c2ccccc2)c2ccc(C(F)(F)F)cc2)s1 2084329473 MGESTBXUSCHYBT-UHFFFAOYSA-N 390.386 5.343 0 50 GKAA COc1c(C(=O)Nc2ccc3c(c2)ncn3C2CCCCC2)ccc2ccccc12 1062830 HAQOEZPSWIAUHT-UHFFFAOYSA-N 399.494 5.956 0 50 GKAA COc1ccc(CNCC[C@@]2(c3ccc(C)cc3)CCOC(C)(C)C2)cc1OC 2101005 PGBSTHZATDCMBM-RUZDIDTESA-N 397.559 5.019 0 50 GKAA biogenic O=C(CSc1nccc(-c2cccs2)n1)Nc1c(Cl)cccc1Cl 2790126 ZPQOZOCRPKSUOZ-UHFFFAOYSA-N 396.324 5.243 0 50 GKAA Brc1ccc(N2N=C(c3ccccn3)C[C@H]2c2ccccc2)cc1 4021524 PMHBEYZGSFEKTQ-FQEVSTJZSA-N 378.273 5.200 0 50 GKAA CC(C)(C)c1ccc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)cc2Cl)cc1 4625404 CRCTWPVBMDBCCL-KRWDZBQOSA-N 394.298 5.237 0 50 GKAA CCOc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1ccc1ccccc21 4911674 NMZCJEMDTBWKKK-KRWDZBQOSA-N 396.284 5.475 0 50 GKAA COc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(Cl)c3)n2)cc1 8994359 PCEAIKFXYMGSAP-UHFFFAOYSA-N 379.268 5.378 0 50 GKAA CC(C)c1csc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)n1 12195581 IILNVTLCZBSFEO-MRXNPFEDSA-N 389.540 5.037 0 50 GKAA COc1cc(C)c(-c2nc(CN(C)[C@@H](C)c3nc(C)cs3)c(C)o2)cc1C 12590684 YPVGBILIKSDCFC-HNNXBMFYSA-N 385.533 5.233 0 50 GKAA COc1cccc(NC(=O)CCC2CCN(Cc3cc4ccccc4o3)CC2)c1 12713688 WZTYONXWRUWXLX-UHFFFAOYSA-N 392.499 5.072 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 13382009 UBOFBYIAIZNMQI-YLJYHZDGSA-N 384.863 5.783 0 50 GKAA COc1ccc(CNCCc2ccc(Cl)cc2Cl)cc1Br 19841335 PARPNOBTXHLQLT-UHFFFAOYSA-N 389.120 5.097 0 50 GKAA COc1ccc([C@H]2CCCN2C(=O)c2c(-c3ccccc3Cl)noc2C)cc1 36620447 HYMJIGAFGMYNRV-LJQANCHMSA-N 396.874 5.289 0 50 GKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3ccccc3)[C@H]1[C@@H]2C 100435524 XPNCKFMJHYMAMG-AVLWYEITSA-N 391.511 5.841 0 50 GKAA Cc1csc(N(C(=O)c2csc(-c3ccc(Cl)cc3)n2)C2CC2)n1 151065381 XKAHRHLQFRDWIU-UHFFFAOYSA-N 375.906 5.038 0 50 GKAA FC(F)(F)c1cccc(-c2ccc(CN[C@@H]3CCO[C@]4(CCSC4)C3)o2)c1 180962393 OMNQRHHYCDRHTL-VQIMIIECSA-N 397.462 5.110 0 50 GKAA CC(C)C[C@H](C(=O)N[C@@H]1CCCc2c1[nH]c1c(Cl)cccc21)n1cccc1 263588364 SIQIOAZDCGEASD-RTBURBONSA-N 383.923 5.404 0 50 GKAA O=C1C[C@H](C2CCCCC2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415404 FWOWJAUSKZMPHY-LJQANCHMSA-N 376.475 5.835 0 50 GKAA Clc1ccc(CN2CCCC3=C[C@H]4C[C@@H](CN5CCCC[C@H]45)[C@@H]32)cc1Cl 1775973380 HSPHOMCRDGLVMJ-MOXQZVSFSA-N 391.386 5.388 0 50 GKAA CC(C)(NC(=O)Nc1ccc(-c2cn[nH]c2)cc1)c1ccc(C(F)(F)F)cc1 1875305175 KDCDLCTVLYRYLP-UHFFFAOYSA-N 388.393 5.152 0 50 GKAA O=C(NCCc1cccc(Cl)c1)[C@@H](Sc1ccccc1)c1ccccc1 668796 YXMDQGDCWCECET-NRFANRHFSA-N 381.928 5.532 0 50 GKAA Cc1cc(C)c(NC(=O)COc2c(C)cc(Br)cc2C)c(Cl)c1 955078 GAPWHSNWHDVVSX-UHFFFAOYSA-N 396.712 5.354 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2ccc(OC)c(Cl)c2)c2ccccc2)cc1 1138357 TUQOEVAZXLGROB-XSFVSMFZSA-N 393.870 5.537 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F 1158341 PYRKJBDLXHHVBP-UHFFFAOYSA-N 378.177 5.338 0 50 GKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1 1182732 QHVXVCIRPOGPPW-VKUYVZBCSA-N 388.920 5.086 0 50 GKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)NC1CCCCC1 4542722 OCZVMZSMOZWIRL-UHFFFAOYSA-N 376.294 5.091 0 50 GKAA Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911212 PWFZBJCOZLSFNH-QGZVFWFLSA-N 381.516 5.346 0 50 GKAA O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccc2c(c1)oc1ccccc12)CC3 5059931 YHAFGGYUBBQHFH-UHFFFAOYSA-N 389.410 5.638 0 50 GKAA CC[C@H](C)c1ccc(-n2c(S)nnc2Cc2c(F)cccc2Cl)cc1 6394400 KEFDPMQTDLAXDC-LBPRGKRZSA-N 375.900 5.453 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 13381997 HSUBMQNOTXTJKH-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA Cc1ccccc1-c1nc(CSc2nnc(C)n2-c2ccccc2)cs1 17077474 VTAMRMPPGVZZLS-UHFFFAOYSA-N 378.526 5.300 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 20363685 XWFPLMMJGVXPLE-UHFFFAOYSA-N 398.550 5.929 0 50 GKAA COc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc3ccccc3c1)C2 64066869 JVBRVQDQVWJJAS-UHFFFAOYSA-N 396.490 5.305 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1OC 169822278 CQLCSQRUZHMOIB-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358256 SMEROWZSTRWXGI-HIRANESSSA-N 376.581 5.507 0 50 GKAA CCOC(=O)c1cnc2c(C)c(Cl)ccc2c1Nc1ccc(C(C)=O)cc1 953651 ZRKBCODBLMVJQQ-UHFFFAOYSA-N 382.847 5.320 0 50 GKAA Cc1ccc(F)c(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)c1 2867629 NMLHDWNFGPQFDK-UHFFFAOYSA-N 385.442 5.613 0 50 GKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc(F)c(F)cc1Cl 3169252 TXEMYTBXGONECF-UHFFFAOYSA-N 386.757 5.272 0 50 GKAA Cc1cccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)c1 12306648 SQFOYHHKYRLFQA-UHFFFAOYSA-N 377.576 5.047 0 50 GKAA Cc1cc(CN2CCCC[C@@H]2[C@@H]2CCCC[C@H]2O)nc(-c2ccc(Cl)cc2)n1 252492567 MPHYCIIMNNJIBX-BHDDXSALSA-N 399.966 5.011 0 50 GKAA CC(C)C[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 253397976 BUGUTLLRHIOHAD-ZDUSSCGKSA-N 398.842 5.258 0 50 GKAA biogenic CC[C@H](C)NC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 408526020 PAWRYBPGGJIMIP-INIZCTEOSA-N 396.922 5.133 0 50 GKAA Cc1cnc([C@H](C)NC(=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)o1 493468831 XOPUWHXZHBTMJX-NSHDSACASA-N 393.245 5.587 0 50 GKAA Cc1nc(-c2ccccc2)c(C(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)s1 888088390 UVUWHHZBMQNRHP-IBGZPJMESA-N 387.508 5.407 0 50 GKAA O=NN1CCN(c2cccc3c2C[C@@H](c2cccc4sccc24)S3)CC1 1875389666 XPPIMRCWLLAGSN-FQEVSTJZSA-N 381.526 5.094 0 50 GKAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1ccc(Cl)c(Cl)c1 656065 XQBPFANBMBWSSL-UHFFFAOYSA-N 385.222 5.647 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 672013 YZIZSUUBXMJWGC-UHFFFAOYSA-N 379.416 5.165 0 50 GKAA O=C1N/C(=C/c2cccc(Oc3ccccc3)c2)C(=O)N1c1cccc(Cl)c1 1133909 XNQDFHYHDOGDIQ-DEDYPNTBSA-N 390.826 5.230 0 50 GKAA Cc1cccc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 1773722 AOCZVHIAXPWREP-UHFFFAOYSA-N 375.468 5.372 0 50 GKAA O=C(OCc1ccc(Br)cc1)C(c1ccccc1)c1ccccc1 1868066 ZDHMEGOUTGQMRT-UHFFFAOYSA-N 381.269 5.324 0 50 GKAA Oc1ccccc1-c1nc(Nc2ccc(Br)cc2)c2ccccc2n1 2301075 VLMNZHMSHUQRSS-UHFFFAOYSA-N 392.256 5.509 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1 2985586 PYLQBKBJNHFRIB-UHFFFAOYSA-N 396.434 5.011 0 50 GKAA Cc1cn2c(C(=O)c3ccccc3)c(-c3ccccc3)cc2cc1-c1ccccc1 3205045 JVTOUKZCAWVXCX-UHFFFAOYSA-N 387.482 6.813 0 50 GKAA Cc1ccc2nc(OCc3cccc(F)c3)c(CN[C@H](C)c3ccco3)cc2c1 12726680 YMBUWBQYLJEQKJ-QGZVFWFLSA-N 390.458 5.705 0 50 GKAA COc1ccc(-c2nc(CN(Cc3ccccc3)CC3CC3)c(C)o2)c(OC)c1 14979249 ADRGVIUWJASHTI-UHFFFAOYSA-N 392.499 5.079 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19812464 ZAUIHZXISSKUBM-UHFFFAOYSA-N 390.914 5.459 0 50 GKAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1cc3ccccc3s1)C2 55225825 RHXPQTYRDKZQIO-UHFFFAOYSA-N 393.533 5.730 0 50 GKAA CC[C@H](C)C(=O)Nc1cccc(C(=O)N(Cc2ccc(Cl)cc2)C2CC2)c1 952872409 PZGJSKHGKLOONV-HNNXBMFYSA-N 384.907 5.129 0 50 GKAA c1ccc(-c2csc3nc(C4CC4)nc(NC[C@@]4(C5CC5)CCNC4)c23)cc1 1875339148 BAQGSADZBDMKIF-HSZRJFAPSA-N 390.556 5.037 0 50 GKAA O=C([C@H]1CCC[C@H]1Cc1ccccc1)N1CC2(CCCC2)c2cccc(F)c21 2325817661 JVARIOSSXAUKFR-PMACEKPBSA-N 377.503 5.643 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2ccccc2Br)cc1Cl 1156469 JJLAXLJWOMPXRZ-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c(C)c1 1158728 YOTKPJROJHUGEL-UHFFFAOYSA-N 390.414 5.268 0 50 GKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(Cl)cc1Cl 1173509 UOKJOCRBYFDFRE-UHFFFAOYSA-N 385.222 5.647 0 50 GKAA O=C(c1ccccc1)c1cc2cc(Br)cc(Br)c2o1 1395974 LIOPLRFUVZPJKW-UHFFFAOYSA-N 380.035 5.189 0 50 GKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)/C=C/c4ccccc4)c3)oc2cc1C 2974467 ABEBHRDTCAWVHI-ZRDIBKRKSA-N 382.463 6.072 0 50 GKAA Cc1cc(OCC(=O)Nc2c(C)cc(Br)cc2C)cc(C)c1Cl 2998079 PUQDQLSHLUJSQB-UHFFFAOYSA-N 396.712 5.354 0 50 GKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 4837394 GHLJPSFJLPAPMK-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA COc1cc(/C=C/c2ccc3cccc(OC)c3n2)cc(Cl)c1OC(C)=O 4998384 RKCDQLLFBSOGQS-VQHVLOKHSA-N 383.831 5.001 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc4ccccc4c2)[C@H]3CCC1 5032485 SBUWIXOOCSFQCW-SANMLTNESA-N 380.535 6.386 0 50 GKAA Fc1ccc(C2=CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1 5671363 ATEPKTFFTGYOHN-UHFFFAOYSA-N 393.889 6.561 0 50 GKAA CCCc1cc(C(=O)OC)c(NC(=O)c2cc(SC)ccc2Cl)s1 6779299 ROCOAWJTHZWBKP-UHFFFAOYSA-N 383.922 5.115 0 50 GKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(C3CCCCC3)C2)cc1 15075757 VETFXSZOAQDQLO-FQEVSTJZSA-N 392.543 5.345 0 50 GKAA OC(CNCc1ccc(F)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 20365331 YYMLNKVPZVEHPN-UHFFFAOYSA-N 390.285 5.158 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(OC)cc4)c3n2)cc1 20602835 IEBLTJYHEXYTSL-UHFFFAOYSA-N 395.409 5.351 0 50 GKAA Fc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25781786 IMPWOEKZLDEBLF-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA O=C(c1ccccc1)c1ccccc1P(C1CCCCC1)C1CCCCC1 44069051 NFAAYQZZHNIMDJ-UHFFFAOYSA-N 378.496 6.690 0 50 GKAA Cc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cc1O 91646078 VMRILIMFCUSDGI-HSZRJFAPSA-N 399.490 5.103 0 50 GKAA O=C(CSc1ccc(Cl)cn1)Nc1c(Cl)cc(Cl)cc1Cl 119705683 YDTRHNMLASFSDB-UHFFFAOYSA-N 382.099 5.426 0 50 GKAA O=C(Nc1ccc2cc[nH]c2c1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1 194302805 ZDUUXLQBAIBLNX-GOSISDBHSA-N 390.270 5.080 0 50 GKAA CO[C@@H]1CCC[C@]12CCCN(Cc1ccccc1OCc1ccc(Cl)cc1)C2 1704297842 XUOVLAIZDPFBAR-DNQXCXABSA-N 399.962 5.700 0 50 GKAA O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCC1=O)c1ccccc1 1120384 ZFSUELMARGAKJU-IAGOWNOFSA-N 375.295 6.109 0 50 GKAA Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2cccc(Cl)c2C)CC1 1120956 IWKGMRUSCJVIES-UHFFFAOYSA-N 394.371 5.129 0 50 GKAA CC(=O)O[C@@H]1c2cc(C)ccc2N[C@H](c2ccc(Br)cc2)C1(C)C 1142552 BCEDLRVDXGOYOM-RTBURBONSA-N 388.305 5.555 0 50 GKAA CCc1cc2c(=O)c(-c3ccc(C(C)C)cc3)c(C)oc2cc1OCC(=O)OC 1153063 BJMKQNOETGVVJZ-UHFFFAOYSA-N 394.467 5.006 0 50 GKAA Cc1ccc(-c2nn(-c3cccc(Cl)c3)c(-c3ccc(C)cc3)c2Cl)cc1 2733316 ICBCDFWBXYMFPM-UHFFFAOYSA-N 393.317 7.130 0 50 GKAA Cc1ccc(C(=O)[C@H](NC(=O)c2cccs2)Nc2cccc(Cl)c2C)cc1 4833977 YMANLVADHZSHIC-FQEVSTJZSA-N 398.915 5.069 0 50 GKAA CCCCOc1ccc(OCc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1 5013529 VDAYAPIJBHTMJY-UHFFFAOYSA-N 396.508 5.277 0 50 GKAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)C1 17077665 DNFOGIMMHPNALM-GASCZTMLSA-N 379.891 5.068 0 50 GKAA CCOc1cc(CN[C@@H](C)c2cn3ccsc3n2)c(Cl)cc1OC(C)C 55088869 ORTBDDROMIHUHK-ZDUSSCGKSA-N 393.940 5.086 0 50 GKAA O=C1[C@]2(C[C@@H]2c2ccccc2)CN(Cc2ccccc2)C[C@@]12C[C@@H]2c1ccccc1 63111071 MXOGLMLNAHOAEG-CDRKEARJSA-N 393.530 5.419 0 50 GKAA Brc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1 66340301 JEYLGFCAZBGCMC-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro CO[C@](C(=O)O[C@@H]1C(C)=CC[C@H]2C[C@H]1C2(C)C)(c1ccccc1)C(F)(F)F 104295536 ULOPZIMUBRORNQ-XLSPSMHOSA-N 382.422 5.015 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ncccc1F 169747717 NXAOTUZKJHXTSD-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA CCc1cc2cc(Br)cnc2n1[Si](C(C)C)(C(C)C)C(C)C 169794195 BRXNKZKAHYEJCM-UHFFFAOYSA-N 381.434 6.385 0 50 GKAA in-vitro Cc1n[nH]c(C)c1[C@@H](C)Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 170606737 DLGKAAULQCOAKC-HNNXBMFYSA-N 388.471 5.002 0 50 GKAA CC[C@@H]1CCC2=NN(c3nc(-c4ccccc4)cs3)[C@@](O)(C(F)(F)F)[C@H]2C1 251611515 LAORYDCCCIFVJH-IAISJRAMSA-N 395.450 5.063 0 50 GKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2ccccc2C)cc1 1875391052 CUSWXRABFKQXRK-UHFFFAOYSA-N 386.904 5.552 0 50 GKAA O=c1n(Cc2ccc(C3CCCCC3)cc2)c2ccccc2n1-c1ccccc1 2325863570 OKHXHYGJEAKDKC-UHFFFAOYSA-N 382.507 5.888 0 50 GKAA CSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1Cl)Nc1ccccc1-2 822484 UFBMZKBERAEXTJ-HNNXBMFYSA-N 391.283 5.070 0 50 GKAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1NCc1ccccc1 939535 JFHFSKUQZIMHRG-UHFFFAOYSA-N 375.255 5.330 0 50 GKAA COC(=O)[C@H]1CC(c2ccccc2)=C(c2ccccc2)C[C@@H]1C(=O)c1ccccc1 1199002 HKRLJTSVUMUEAR-DQEYMECFSA-N 396.486 5.680 0 50 GKAA CC[C@@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1ccccc1 2828397 YMGFFYPQMCECAG-HXUWFJFHSA-N 386.520 6.404 0 50 GKAA CCCCCN(CCCCC)CC(=O)Nc1c2c(nc3c1CCC3)CCCC2 4115932 PNCULSZTMXKGHN-UHFFFAOYSA-N 385.596 5.070 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3cccc(C)c3n2)cc1C 17078983 LOWKIUZXYNADOQ-CALCHBBNSA-N 386.539 5.945 0 50 GKAA CCOc1ccc(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)cc1 20784726 PUVRMJLZTNYASG-ZDUSSCGKSA-N 385.533 5.315 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCC[C@H](c2nc3ccccc3o2)C1 20917901 YVZDBPRCBQRKGS-HNNXBMFYSA-N 379.485 5.232 0 50 GKAA CSc1ccc2nc(N3CCN(C/C=C/c4ccccc4)CC3)cc(C)c2c1 23634173 SUOWREBJGXVDCM-RMKNXTFCSA-N 389.568 5.101 0 50 GKAA CSc1ccc2cc(CN3CCN(C)CC3)c(-c3ccc(Cl)cc3)nc2c1 72432576 SFKMPGRVKJMXPG-UHFFFAOYSA-N 397.975 5.025 0 50 GKAA Brc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 113633264 OGENPBMBOLTWLZ-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC(=O)[C@]4(C)[C@H]3CC[C@]12C 257350657 YZAKUXKVXMKKGC-GFJBVHNMSA-N 386.664 7.677 0 50 GKAA COc1ccc([C@@H]2CCCN2C(=O)[C@@H](CC(C)C)n2cccc2)c2ccccc12 263588186 QDYOVDQBKCOOPP-XZOQPEGZSA-N 390.527 5.601 0 50 GKAA O=C(c1cccc2cc(O)ccc12)N1CC[C@H](c2cccc(C(F)(F)F)c2)C1 2325873511 JWRPYRCOWAJXRJ-INIZCTEOSA-N 385.385 5.194 0 50 GKAA O=C1OC(c2ccc(F)cc2)=N/C1=C/c1ccc(F)c(Oc2ccccc2)c1 646035 IVTVJQPKTATRDP-XDHOZWIPSA-N 377.346 5.102 0 50 GKAA O=C1c2ccccc2N[C@H](c2ccccc2)N1c1ccc(Br)cc1 713769 IALNAKUEHIUMMK-IBGZPJMESA-N 379.257 5.220 0 50 GKAA Nc1ccc2nc(SCC(=O)c3ccc4c(c3)Cc3ccccc3-4)sc2c1 1113605 ZIVXTGGJPFOXNB-UHFFFAOYSA-N 388.517 5.425 0 50 GKAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-c2ccc(Br)cc2)o1 1158360 QIBSILOGFFGVMM-UHFFFAOYSA-N 394.627 5.754 0 50 GKAA S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl 1175616 WFFCFEZOSVGLIF-UHFFFAOYSA-N 380.944 5.849 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 1185307 DXLRDHBAENLHTH-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2Cl)N1C1CCCCC1 2812401 FNHUNCKPPUDQBN-IBGZPJMESA-N 375.299 5.893 0 50 GKAA C[C@@H](Sc1ccccc1)C(=O)NCCSCc1c(F)cccc1Cl 2814977 HDVLKPKZUMCSDT-CYBMUJFWSA-N 383.941 5.009 0 50 GKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)NCc3cccnc3)c2c1 12951855 OIRMJBSRWYREKT-UHFFFAOYSA-N 395.506 5.659 0 50 GKAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2nc3ccccc3s2)C1 20452868 ZOLKQYYEBVVPTR-HNNXBMFYSA-N 382.554 5.113 0 50 GKAA CC(C)[C@H](C)/C=C\[C@H](C)[C@@H]1CCC2=C3C=C[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]21C 257347458 IESQYBPJTJOIEI-MVYOIWNQSA-N 378.644 7.970 0 50 GKAA COc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)C(c1ccc(C)cc1)=N2 1875321080 SZJSHPDAIZXQSY-UHFFFAOYSA-N 389.498 6.472 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(Br)c(Cl)c1 670892 FMODCHNMIYYWNX-UHFFFAOYSA-N 390.664 5.273 0 50 GKAA O=C(c1cc(-c2ccc(Br)cc2)nc2ccccc12)N1CCCCC1 997107 ORDFGBCKPCKSBJ-UHFFFAOYSA-N 395.300 5.290 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 1185002 AEGVAKGDCJRJJX-UHFFFAOYSA-N 380.806 5.469 0 50 GKAA aggregator O=C(COc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21 1188688 JWHPKDFMULSKHJ-UHFFFAOYSA-N 383.472 6.048 0 50 GKAA aggregator Cc1onc(-c2ccccc2)c1C(=O)NCCC(c1ccccc1)c1ccccc1 1199522 ARJUUXSNKLAGRB-UHFFFAOYSA-N 396.490 5.602 0 50 GKAA CCc1ccc(-[n+]2c(-c3ccc(OC(F)F)cc3)cn3c2CCCCC3)cc1 2387579 ZDZHMTUMRCTUKU-UHFFFAOYSA-N 383.462 5.322 0 50 GKAA Cc1ccc2c(C)c(C(=O)Nc3nnc(SCc4ccccc4)s3)oc2c1 2866566 SDGITDWPUQGFNP-UHFFFAOYSA-N 395.509 5.446 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 4542308 VMMDGNTYQSWZIA-UHFFFAOYSA-N 382.691 6.022 0 50 GKAA O=C(CCc1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccc(F)cc1 4542884 LBYVJUPAAJLOAI-UHFFFAOYSA-N 377.337 5.676 0 50 GKAA C[C@H](Oc1ccc(F)cc1)C(=O)c1ccc([C@@H](C)Oc2ccc(F)cc2)nc1 6202078 UAIBXYCWQNAVSG-CABCVRRESA-N 383.394 5.150 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc2ccccc2s1 8738422 RDXVNYCAMVFHIY-UHFFFAOYSA-N 381.284 5.401 0 50 GKAA Cc1c([C@@H](C)NCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1F 11839755 YPTSTCMTQAOLNX-LLVKDONJSA-N 379.813 5.102 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@H]2CCOC(C)(C)C2)cc1 12455630 YUXUUYSKCHFPRX-NRFANRHFSA-N 390.527 5.266 0 50 GKAA CC[C@@H](C)n1ncc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)c1C1CC1 130914838 QZGPBFYGIWNSLY-OLZOCXBDSA-N 379.426 5.241 0 50 GKAA COc1cc(-c2ccccc2)sc1C(=O)Nc1nc(-c2ccc[nH]2)cs1 170630017 KSLHXPOVXAYWPQ-UHFFFAOYSA-N 381.482 5.128 0 50 GKAA COC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@H]32)C1 254791996 AGCCCDFZUSVZQF-DNMTXPOLSA-N 390.564 5.284 0 50 GKAA Cc1ccc(-c2ccc(C(=O)N(Cc3ccsc3)C[C@@H]3CCCO3)cc2)o1 825197827 MAKSJZHJNCWKEA-FQEVSTJZSA-N 381.497 5.138 0 50 GKAA O=C(NCC1(c2cccc(Cl)c2)CCCCC1)c1cnc(O)c2ccccc12 1298190892 NZJFZVKNDBJCTH-UHFFFAOYSA-N 394.902 5.226 0 50 GKAA CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(-c2ccccc2)cc1 1775964756 BMBLOQVHHIVNEQ-UHFFFAOYSA-N 386.403 5.009 0 50 GKAA Cc1cc(Br)ccc1OCC(=O)Nc1cc(Cl)ccc1Cl 1160432 LZTJFDUWVHYLNH-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)C(Cl)(Cl)Cl)c3)nc2c1 1176889 PILCOFVOBFMKIS-UHFFFAOYSA-N 383.662 5.420 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccc2Cl)c1 1185043 YVSKXYKJBHXQAH-UHFFFAOYSA-N 399.277 5.427 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2)cc1 1214987 FYNQJPPDQLEUFJ-UHFFFAOYSA-N 387.483 5.037 0 50 GKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-c2cccc(Cl)c2)o1 1218022 HAAWGKWTAJDZCK-UHFFFAOYSA-N 381.737 5.751 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 2311835 MEPJCQOWCCADRL-HRAATJIYSA-N 376.887 5.932 0 50 GKAA CCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCCCCCCCC2 2760964 MJPWACMQGSDONP-UHFFFAOYSA-N 391.577 5.883 0 50 GKAA Cc1ccc(-n2cnc3cc(C(=O)NC4CCCCCC4)ccc32)cc1Cl 3025700 VGMLVTPLAVIBBY-UHFFFAOYSA-N 381.907 5.440 0 50 GKAA O=C(O)c1c(Oc2ccccc2)c(-c2ccc(Cl)cc2)nc2ccccc12 4091479 KXDLONRVUIVBNE-UHFFFAOYSA-N 375.811 6.046 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 5761090 DNVPQKQSNYMLRS-YAPGYIAOSA-N 396.659 7.331 0 50 GKAA in-vitro CCOC(=O)C(c1ccccc1)(c1ccccc1)[C@H]1CCN(C2CCCCC2)C1 71769332 WQYRLUGDFUKNQQ-QHCPKHFHSA-N 391.555 5.190 0 50 GKAA Cc1occc1C(=O)[C@@H]1C(C(C)(C)C)=CS/C1=N\c1ccc(C(=O)O)cc1 95851251 GHXSVYMMHHSQBJ-UBZKEQBWSA-N 383.469 5.492 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](C3CCCCC3)C2=C1O 409413814 JYJSZFUKWFEODX-NRFANRHFSA-N 391.515 5.604 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccccc2C(C)(C)C)c(Br)c1 639356 IEZKVNKEFNDGOL-UHFFFAOYSA-N 390.321 5.327 0 50 GKAA Cc1cc(C)n(C(=O)c2cc(-c3cccc(OCC(C)C)c3)nc3ccccc23)n1 659440 DVXGQEOUSWJRNY-UHFFFAOYSA-N 399.494 5.438 0 50 GKAA Cc1c(C)c(C)c(CS(=O)(=O)CCC(=O)c2ccc(Cl)cc2)c(C)c1C 732280 QGZMQSFDBWCRPB-UHFFFAOYSA-N 392.948 5.070 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccccc3Br)sc2c1 863021 ASQFDMWXCDIWHW-UHFFFAOYSA-N 380.694 5.878 0 50 GKAA COC(=O)c1cccc(Nc2ncnc3sc(C)c(-c4ccccc4)c23)c1 957814 YMKYAOVPLMNFTQ-UHFFFAOYSA-N 375.453 5.197 0 50 GKAA CC(C)(C)c1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 1150701 LEHGZSQDNONGHV-INIZCTEOSA-N 383.542 5.308 0 50 GKAA CCOC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 1181802 XMFCJASNNWNDBS-UHFFFAOYSA-N 396.446 5.331 0 50 GKAA Cc1cc(Cl)ccc1O[C@@H](C)c1nc(-c2ccc(Br)o2)no1 1421816 NDXCTZZEEIXNMJ-VIFPVBQESA-N 383.629 5.194 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)cc1C 2082075 ZISFHZXYJBTZLN-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)Nc1c(Cl)cc(Cl)cc1Cl 2143111 XRWOPVDDRLUGHA-UHFFFAOYSA-N 384.477 6.598 0 50 GKAA O=Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2762306 VMTNBZGGDUTZCP-UHFFFAOYSA-N 387.822 5.587 0 50 GKAA O=C(CCc1ccc(-c2cccc(Cl)c2)o1)Nc1cccc(C(F)(F)F)c1 4541871 JVCTYPQZJRMEEZ-UHFFFAOYSA-N 393.792 6.190 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3CCc4ccccc43)c3cccc(C)c3n2)cc1C 6925023 ITOBAJRGNHYDTF-UHFFFAOYSA-N 392.502 6.030 0 50 GKAA O=C(CCC(F)(F)F)Nc1ccccc1/C=C/c1ccc2cccc(O)c2n1 55035900 WBIIHSNOWNCRJR-CSKARUKUSA-N 386.373 5.392 0 50 GKAA Cc1ccc2c(C)c(C(=O)N3CCC(c4nccn4CC4CCC4)CC3)oc2c1 95520164 RVZJKHHPBCZJEV-UHFFFAOYSA-N 391.515 5.066 0 50 GKAA Cc1ccc(NC(=O)C[C@H]2OCCc3ccccc32)c(-c2nc3ccccc3[nH]2)c1 115041343 FWSRAVRVVDSUNU-HSZRJFAPSA-N 397.478 5.181 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@H]1C)Nc1ccccc1-2 245226918 SLFIGCWGIXPCBH-GQIGUUNPSA-N 396.560 5.554 0 50 GKAA Cc1nn(C(C)C)cc1-c1cccc(C(=O)N(C)Cc2cccc(Cl)c2)c1 299772851 CNCOJQMCBKSSIX-UHFFFAOYSA-N 381.907 5.365 0 50 GKAA C[C@H](Oc1ccc2ccccc2c1)c1nnc([C@@H]2CCC[C@H]3CCCC[C@H]32)o1 1875342734 FHOSNXALVZPRDQ-PZKPASOESA-N 376.500 6.437 0 50 GKAA Cc1sc2c(C)cccc2c1S(=O)(=O)NC[C@]1(C)CC[C@H](C)C1(C)C 1875357449 HVUJJROILSOFIX-XOBRGWDASA-N 379.591 5.259 0 50 GKAA Cc1cc(OC(=O)Nc2cccc(Cl)c2Cl)c(C)cc1Br 640855 HJGQADLNYBWPHS-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA S=C(Nc1ccccc1)Nc1ccccc1NC(=S)Nc1ccccc1 722005 XJGJAGAYLOLLML-UHFFFAOYSA-N 378.526 5.304 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)c(Cl)c1 1059113 DIEQMPSZRNQVTH-UHFFFAOYSA-N 382.250 5.789 0 50 GKAA O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1cccc(F)c1 1059683 FINCUUPUMYUWAF-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA Cc1ccc(C)c(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)c1 1118119 GPBWAEWPTUIAQJ-UHFFFAOYSA-N 377.827 5.550 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(Cl)c2)n1 1389625 BWUFXVPFMXXCRL-UHFFFAOYSA-N 381.646 5.286 0 50 GKAA c1ccc(-n2c(SCc3cccc4ccccc34)nnc2-c2ccco2)cc1 1445749 RXGLOZHXBFAPAH-UHFFFAOYSA-N 383.476 5.973 0 50 GKAA COc1ccc([C@@]2(C)CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)cc1 2250549 IHVZPDLVIGKKEV-AREMUKBSSA-N 385.507 5.830 0 50 GKAA Fc1ccc(COc2ccc(CNc3ccc(OC(F)(F)F)cc3)cc2)cc1 2534562 YNVLHKWRLJCHJM-UHFFFAOYSA-N 391.364 5.915 0 50 GKAA COc1ccccc1C(=O)Nc1nc(-c2cccs2)c(-c2ccccc2)s1 2830649 GHIOEHKGLOVFGJ-UHFFFAOYSA-N 392.505 5.800 0 50 GKAA CC(C)(C)c1cc(-c2nc3ccccc3[nH]2)c(O)c(-c2nc3ccccc3[nH]2)c1 2840299 MPNAVBYDGRSIRI-UHFFFAOYSA-N 382.467 5.776 0 50 GKAA Cc1cc(C)cc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c1 2855595 SUCHMKBYQGFSLZ-UHFFFAOYSA-N 383.447 5.638 0 50 GKAA COc1cccc(OC)c1OCCCCOc1c(Cl)cc(C)cc1Cl 2983661 YDNQAYWXYGLDRM-UHFFFAOYSA-N 385.287 5.557 0 50 GKAA CCCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c1 2997568 POJOYJZJUAFHRM-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA CCCCn1nc(C)c2c(C(F)(F)F)cc(C34CC5CC(CC(C5)C3)C4)nc21 13961161 WPEDQSRXXSTAOT-UHFFFAOYSA-N 391.481 6.026 0 50 GKAA Cc1cc(=O)oc2cc(NC(=S)N[C@@H](C)c3ccc(C(C)(C)C)cc3)ccc12 17080685 XAOBDXYXISBOJD-HNNXBMFYSA-N 394.540 5.447 0 50 GKAA C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1 18241413 DVKDIXUNHPLEDU-URZJWIJPSA-N 391.511 5.702 0 50 GKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@H]1c1ccccn1 19773313 NFXXUMPPIDATDW-DEOSSOPVSA-N 383.495 5.925 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)cc1C 20604383 PKWZGCGUIXYHAC-UHFFFAOYSA-N 385.364 5.862 0 50 GKAA CCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 20605157 RZGMQYSWELDTLB-UHFFFAOYSA-N 385.336 5.437 0 50 GKAA COc1cc2oc3cc(OC)c(Br)cc3c2cc1Br 43214966 MPGBPXPGFDLKNV-UHFFFAOYSA-N 386.039 5.128 0 50 GKAA Cc1nc2cc(C(=O)N3CCCC(c4ccccc4)(c4ccccc4)C3)ccc2[nH]1 95505035 NFJCDPMODSHMBU-UHFFFAOYSA-N 395.506 5.094 0 50 GKAA COc1ccc(-c2ccc(C(=O)Nc3ccc(-c4cnco4)cc3)c(F)c2)cc1 170622436 GHOSHSFGLRRMRE-UHFFFAOYSA-N 388.398 5.409 0 50 GKAA Cc1ccccc1N1C(=O)[C@H]2[C@H](c3ccccc3)CC[C@@H](c3ccccc3)[C@H]2C1=O 245238045 DFUVYUIOKPEVNC-OPBMBUAESA-N 395.502 5.462 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cc(Cl)cc(Cl)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 247377600 INPSTTSVKOBIOZ-QIHWDGOPSA-N 388.294 5.988 0 50 GKAA CCCCOc1cc(S(=O)(=O)Oc2ccc(Cl)c(C)c2)ccc1Cl 1875302951 PCEOXLFKNALNSR-UHFFFAOYSA-N 389.300 5.248 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c1 666943 ALLIJPFQTOTYOY-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccco1 950689 QDULMZVLLWLIGI-UHFFFAOYSA-N 382.755 5.051 0 50 GKAA Cc1ccc(C)c(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c1 1121358 DMKCOMQYJCIANC-UHFFFAOYSA-N 377.827 5.550 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1 1156795 CNYZBHHWSHMXOO-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA Cc1sc(NC(=O)c2cccc(Cl)c2)nc1-c1ccc(Cl)cc1Cl 1183994 JELPXKYSITVYFF-UHFFFAOYSA-N 397.714 6.331 0 50 GKAA O=C(Nc1cccc2ccccc12)c1cn(-c2ccccc2)nc1-c1ccccc1 1196641 MLBLZFHNAFDPOB-UHFFFAOYSA-N 389.458 5.945 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 1207469 HTCPUIXIAMAYTA-UHFFFAOYSA-N 394.883 5.634 0 50 GKAA COc1ccc(-c2cc(=O)oc3c(C)c(O[C@@H](C)c4ccccc4)ccc23)cc1 2811761 BAMAPXYLVRACNO-KRWDZBQOSA-N 386.447 5.917 0 50 GKAA biogenic CC(C)(C)c1cc(C(C)(C)C)c2nc(-c3ccc(Cl)cc3Cl)oc2c1O 2945499 YNSAXFZNOXTMMW-UHFFFAOYSA-N 392.326 7.102 0 50 GKAA O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)C1(c2ccccc2)CCCC1 2999616 SAKVXDFXFJNELM-UHFFFAOYSA-N 377.484 5.569 0 50 GKAA Cc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1 4543218 RGQJEUSHJWALII-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA O=C(Nc1ccc2c(c1)oc1ccccc12)C(c1ccccc1)c1ccccc1 4851304 XOEBQWTZSSYWGY-UHFFFAOYSA-N 377.443 6.357 0 50 GKAA C=C(OC(C)=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 8580710 WVWYUFYNHHQVFI-HNWIXEHLSA-N 398.543 5.494 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN(C)Cc1nc2ccccc2s1 11814748 SDRAWPOPJHEDEC-UHFFFAOYSA-N 383.904 5.545 0 50 GKAA Cc1cccc(-c2cnc(C)nc2[C@@H]2CCCN(C(=O)C3C(C)(C)C3(C)C)C2)c1 11880489 KCACXCHPSKFDAU-LJQANCHMSA-N 391.559 5.149 0 50 GKAA Fc1ccc(OCC[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 12948592 FHKXBOJPHOEMQO-AWEZNQCLSA-N 379.262 5.582 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)s1 20615604 ICTSNKZZFBCSQK-UHFFFAOYSA-N 391.393 5.924 0 50 GKAA Cc1ccc([C@@H](Sc2ccccc2N)[C@@H]2COc3ccccc3C2=O)cc1 45027542 RPAZNTXRONZBQU-WZONZLPQSA-N 375.493 5.302 0 50 GKAA COc1cc(OC)cc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 170615244 LVVNCGUNOCVAAY-UHFFFAOYSA-N 375.855 6.239 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N(C)[C@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 229850707 NTQGEZJOMVFLMK-DUPGQGGVSA-N 375.487 5.468 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)c1 245309151 BQZXWJRDLQVAOO-GMAHTHKFSA-N 390.870 5.591 0 50 GKAA COc1ccc(NC(=O)c2csc(C3CCCCC3)c2)c(Br)c1 2325840320 XOSCRHQVECGBKY-UHFFFAOYSA-N 394.334 5.819 0 50 GKAA O=c1oc(-c2ccc(Br)cc2)nc2scc(-c3cccs3)c12 999193 ZJKKNEVZEPOPBY-UHFFFAOYSA-N 390.283 5.408 0 50 GKAA CC(C)Cc1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 1142622 JJEWTCPMSXNAKY-SFHVURJKSA-N 383.542 5.209 0 50 GKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4cc5ccccc5o4)c3)nc2c1 1204082 CEWWFYWPGBDXFZ-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA Fc1ccccc1CNCC[C@@H](Cc1ccccc1)c1ccc2c(c1)OCO2 2302529 ONZSYNDJBXBYAM-FQEVSTJZSA-N 377.459 5.061 0 50 GKAA Clc1ccc(OC/C=C/COc2ccc(Cl)cc2Cl)c(Cl)c1 4583084 LPTKMJGILQOGTN-OWOJBTEDSA-N 378.082 6.314 0 50 GKAA O=C(c1ccc2nc(C3CC3)oc2c1)N1CCCC[C@@H]1CCc1cccc(O)c1 12479011 LLKCADSJUHZMOT-LJQANCHMSA-N 390.483 5.038 0 50 GKAA Cc1ccsc1CNc1ccc(C(=O)N(C)Cc2cc(C(C)C)on2)cc1 65419826 AIOJNESOEGBLAE-UHFFFAOYSA-N 383.517 5.052 0 50 GKAA COc1ccc([C@@H]2CCCN2C(=O)CCn2c(C)ccc2C)c2ccccc12 253414149 WPKCYKYAQPDYRZ-QFIPXVFZSA-N 376.500 5.021 0 50 GKAA C[C@]12CC[C@H](O[C@@H]3CCCCO3)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](CO)CC[C@H]12 257358810 WPTDETXWCXSTFC-AOZRQXGISA-N 388.592 5.470 0 50 GKAA CCO[C@H](c1ccc2c(c1)CN(C(=O)[C@@H]1CC=CCC1)CCO2)C1CCCCC1 299775752 IRGUMWWMZOXVSI-YKSBVNFPSA-N 397.559 5.422 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc(F)c(F)c3)cc12 1776002179 MXCCTUPYNPQTBP-UHFFFAOYSA-N 387.386 5.065 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12 949223 CKOJMUWFSHMVSB-UHFFFAOYSA-N 386.831 5.015 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2nc(-c3cccc4ccccc34)cs2)cc1 1200874 MMNQNINMZDVIKB-SDNWHVSQSA-N 386.476 5.624 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 1389614 PPJKDGNYVMNRJP-UHFFFAOYSA-N 381.646 5.286 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 1514392 YKNSVRPESVKNQJ-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA COc1ccccc1[C@]1(C)CCc2oc3ccc(Cl)cc3c2-c2oc(C)cc21 2070770 KNKJGTZJXYKLPX-DEOSSOPVSA-N 392.882 6.915 0 50 GKAA biogenic CC1(C)CC(=O)c2sc(NC(=O)c3sc4ccccc4c3Cl)nc2C1 2475298 GXUPFERUFJUKAY-UHFFFAOYSA-N 390.917 5.419 0 50 GKAA CSc1ccccc1NC(=S)Nc1ccc(Br)cc1Cl 2853477 NPZRDPCPNQTKDS-UHFFFAOYSA-N 387.755 5.633 0 50 GKAA O=C(CSc1ccc(Br)cc1)Nc1cc(Cl)cc(Cl)c1 2875550 QQQRHBFCVIIKJW-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA Brc1ccc(-c2nc(Oc3ccccc3)c3ccccc3n2)cc1 2934500 CRLDZEPDNKWHQR-UHFFFAOYSA-N 377.241 5.852 0 50 GKAA CCCCCCOc1ccccc1C(=O)NCCOc1ccc(Cl)cc1 3619885 CSTXXTYGAJIPST-UHFFFAOYSA-N 375.896 5.108 0 50 GKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)COc1ccccc1 4792731 RIMPTFXOMUFOJN-UHFFFAOYSA-N 399.562 5.867 0 50 GKAA O=C(/C=C/c1cccc2ccccc12)Nc1c(F)cc(F)cc1Br 6829881 JDTVQMDFLWGBNH-CMDGGOBGSA-N 388.211 5.532 0 50 GKAA COc1ccc(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)c(C)s2)cc1 8770432 MUAXRIXZTAVEPO-UHFFFAOYSA-N 382.529 5.180 0 50 GKAA Cc1ccc([C@@H](CNC(=O)c2sc3ccccc3c2Cl)N2CCCC2)o1 15860455 GHCRMLZAHCTPPQ-OAHLLOKOSA-N 388.920 5.023 0 50 GKAA Clc1ccc(-c2ccc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)o2)cc1 22575828 WQNYQIKLPXBRNE-ISKFKSNPSA-N 398.978 5.829 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1scnc1C 242538754 JEKXXUSCRLJHOF-UHFFFAOYSA-N 388.209 5.508 0 50 GKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@@H](C)CN2 299848918 OYNIUJOJEWHJPN-NMNXNFBZSA-N 395.631 6.092 0 50 GKAA CC[C@@H](C)NC(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 408526021 PAWRYBPGGJIMIP-MRXNPFEDSA-N 396.922 5.133 0 50 GKAA CSc1cccc(Nc2ccc(NC(=O)c3ccc(NC(C)C)nc3)nc2)c1 1875327979 SGISKBJWTXNIPJ-UHFFFAOYSA-N 393.516 5.015 0 50 GKAA CC(=O)N(c1ccc(C)cc1)[C@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21 844614 YUKLUADIJIYHQB-DFBJGRDBSA-N 398.506 5.528 0 50 GKAA C[C@H]1Cc2ccccc2N1C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 1000887 NTXFENPVTGZMPE-KRWDZBQOSA-N 389.495 5.748 0 50 GKAA C[C@@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccc(OC(F)(F)F)cc2)S1 1068369 HDOFYFFOWVYPTD-GFCCVEGCSA-N 395.406 5.115 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2cccc(SC)c2)c2ccccc2)cc1 1122187 QKUIVNSCAGEDHH-PXLXIMEGSA-N 375.493 5.596 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccc(Br)cc2)no1 1122820 XNLWGPMRZNKFTR-UHFFFAOYSA-N 393.668 5.467 0 50 GKAA O=C(COc1ccccc1)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 1212527 OTDGGUYMHWRXQA-UHFFFAOYSA-N 394.430 5.666 0 50 GKAA Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(Cl)cc1 1471303 HSEHBTCEGONKMH-UHFFFAOYSA-N 377.296 5.646 0 50 GKAA COc1ccc(-c2nc3ccccc3c(C(=O)NCc3cccs3)c2C)cc1 2749701 QHHTUMRTWUBKHD-UHFFFAOYSA-N 388.492 5.210 0 50 GKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccncc1 2764601 PLIXEYXSFONSBX-UHFFFAOYSA-N 394.496 5.147 0 50 GKAA O=c1oc2ccc(Cl)cc2cc1-c1csc(Nc2ccccc2Cl)n1 2956183 UACUYMXLNFUJEP-UHFFFAOYSA-N 389.263 5.967 0 50 GKAA O=C(COc1c(Cl)cc(Cl)c(Cl)c1Cl)Nc1ccccc1F 4541772 HBZWNNXXUBVGIK-UHFFFAOYSA-N 383.033 5.457 0 50 GKAA COc1ccc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)c(F)c1 12713762 DXLFRNGZJBJBAD-MRXNPFEDSA-N 389.474 5.332 0 50 GKAA Cc1oc(-c2cccc3ccccc23)nc1CN1CCCC[C@@H]1c1ccccn1 19773311 NFXXUMPPIDATDW-XMMPIXPASA-N 383.495 5.925 0 50 GKAA CCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 20605151 BMZGCNFXDPFJTK-UHFFFAOYSA-N 398.226 5.598 0 50 GKAA CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347717 RKTOVXAWWQDSMX-RBQBTDERSA-N 388.636 7.157 0 50 GKAA CCCCCCOc1cc(OCCCCCC)nc(SCCCCCC)n1 604941645 PTQTXANJOLMYKV-UHFFFAOYSA-N 396.641 7.067 0 50 GKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cc(Cl)cc(Cl)c1 1775971544 SXNHHDIXNUAGDJ-UHFFFAOYSA-N 388.316 5.235 0 50 GKAA CC(C)(C)c1cccc(C(=O)N2C[C@@H](c3ccccc3)Nc3ccccc32)c1N 1875357375 FAMAKOJAHWGLDT-NRFANRHFSA-N 385.511 5.380 0 50 GKAA C[C@@H](C(=O)Nc1nc(-c2ccccc2C(F)(F)F)cs1)c1ccccc1 1875391408 CTJVBOPLPZDRDG-GFCCVEGCSA-N 376.403 5.571 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1nc2n(c1Cl)CCCC2 2325843025 QSQTZAUEKSZBGF-UHFFFAOYSA-N 394.906 5.046 0 50 GKAA CC(C)c1ccc(C(=O)O)cc1NC(=O)CCCSc1ccc(Cl)cc1 2325853109 DHNWVWXKPAGHFV-UHFFFAOYSA-N 391.920 5.673 0 50 GKAA O=C(Nc1ccccc1Cl)c1cccc(C(=O)Nc2ccccc2Cl)c1 631075 PJORMXFEQHUKMJ-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA O=S(=O)(NC1c2ccccc2Oc2ccccc21)c1ccc2ccccc2c1 754627 GKPMCHMCJZTEDK-UHFFFAOYSA-N 387.460 5.013 0 50 GKAA Cc1ccccc1OCC(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1216611 VXGYYOIOWPSABP-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA COc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1OC 1411727 BOSWRYWGEYFPLB-UHFFFAOYSA-N 392.238 5.523 0 50 GKAA CCc1cccc(CC)c1NC(=O)CCCOc1ccc(Cl)cc1Cl 1777368 KJAULBBDFZXLSD-UHFFFAOYSA-N 380.315 5.916 0 50 GKAA Clc1ccc(-c2csc3ncnc(Nc4cccc5ccccc45)c23)cc1 1790168 IXVRCAJCWZKGIP-UHFFFAOYSA-N 387.895 6.909 0 50 GKAA Cc1ccc2c(c1)NC(C)(C)c1sn(-c3ccc(C)c(Cl)c3)c(=S)c1-2 2092140 QPOFBEQOHYQMAX-UHFFFAOYSA-N 386.973 6.866 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)c1ccc(Cl)cc1 2679251 YSOQAPLDBBTJCR-UHFFFAOYSA-N 389.860 5.399 0 50 GKAA C[C@@H](NC(=O)Cn1cc(C(=O)C2CCCCC2)c2ccccc21)c1ccccc1 2878179 WWRPZOCVCGEYSP-GOSISDBHSA-N 388.511 5.282 0 50 GKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4912636 RSUXVMLPXMHCNY-INIZCTEOSA-N 393.870 5.425 0 50 GKAA Fc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2Cl)cc1 5073999 MGXNAEZPAPPGJA-OAQYLSRUSA-N 385.269 6.488 0 50 GKAA CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O 5854698 CUFAXDWQDQQKFF-DEOSSOPVSA-N 392.495 5.822 0 50 GKAA endogenous,in-man O=C(O)c1ccccc1Sc1cccc(OCc2ccc3ccccc3n2)c1 45068892 FALCFAHJYDIFHE-UHFFFAOYSA-N 387.460 5.663 0 50 GKAA O[C@H](Cn1cnc(-c2ccccc2)c1-c1cc2ccccc2o1)c1cccnc1 65405754 IOWNEJNHMJAFBR-HXUWFJFHSA-N 381.435 5.092 0 50 GKAA C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)c3ccccc3)CC[C@H]12 253532563 ZGDZDAPCWHIIKB-FYQHCMNTSA-N 394.555 5.824 0 50 GKAA CCCC(=O)Nc1nc2ccc(NC(=O)c3cccc(Cl)c3F)cc2s1 1875290132 YTAAOXWUCWTQFS-UHFFFAOYSA-N 391.855 5.080 0 50 GKAA CC[C@@H](C)c1nc(-c2ccn3cncc3c2)n(Cc2ccc(C(F)(F)F)cc2)n1 1875348289 MGPRUOVBVRFTBX-CQSZACIVSA-N 399.420 5.173 0 50 GKAA CC1(C)CCC(C)(C)c2cc(C(=O)N=[S@]3(=O)CCc4ccccc43)ccc21 2325817639 JDOJISHLUWKABW-MHZLTWQESA-N 381.541 5.259 0 50 GKAA C[C@H](NC(=O)c1cnoc1Cc1ccccc1)c1cc(Cl)ccc1Cl 2325825698 ZNYMNCIQDLPZKJ-LBPRGKRZSA-N 375.255 5.063 0 50 GKAA C[C@@H](N[C@@H](C1CCC1)C1CC1)c1cnc(C2(c3ccccc3)CCCC2)s1 2325827917 UMGGBJPBCYWPAN-VGSWGCGISA-N 380.601 6.233 0 50 GKAA C[C@H](N[C@@H](c1cccc(F)c1)c1cccc(Cl)c1)c1cc(C(F)(F)F)n[nH]1 2325829602 NUASGDLTQYUBMQ-BBATYDOGSA-N 397.803 5.661 0 50 GKAA CCOc1ccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1 995197 WJMYFEQIBNSQQP-UHFFFAOYSA-N 382.463 5.861 0 50 GKAA C[C@H]1CN=C(N(C(=O)Nc2ccccc2)c2ccc(OC(F)(F)F)cc2)S1 1068368 HDOFYFFOWVYPTD-LBPRGKRZSA-N 395.406 5.115 0 50 GKAA O=C(NC(=S)Nc1ccc2c3c(cccc13)CC2)c1cccc2ccccc12 1175564 ITZHEVHOXBOLOB-UHFFFAOYSA-N 382.488 5.218 0 50 GKAA O=C(Nc1ccc(Br)cc1C(=O)c1ccccc1)c1ccc(F)cc1 1188404 KLVZJRGDTGILLG-UHFFFAOYSA-N 398.231 5.072 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(-c2ccccc2)cc1 2096089 RRIJKNJWTRADFQ-UHFFFAOYSA-N 375.777 6.278 0 50 GKAA Cc1ccc2c(c1)NC(C)(C)c1sn(-c3cccc4ccccc34)c(=S)c1-2 2196775 HLZHMLZSERTSDN-UHFFFAOYSA-N 388.561 7.058 0 50 GKAA Cc1ccc(-c2coc3c(C)c4oc(=O)c(Cc5ccccc5)c(C)c4cc23)cc1 4029259 ILKJTKQWIVFKDL-UHFFFAOYSA-N 394.470 6.722 0 50 GKAA biogenic Cc1cc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)ccc1C(C)C 4054456 MEYIHSOBZYUUDX-UHFFFAOYSA-N 381.328 5.552 0 50 GKAA Cc1cccc(C)c1NC(=O)CCc1ccc(-c2ccccc2C(F)(F)F)o1 4542885 MHVAKOOXGGOJNL-UHFFFAOYSA-N 387.401 6.154 0 50 GKAA Cc1ccc(C2=NN(C(=O)c3ccccc3F)[C@@H](c3ccccc3F)C2)cc1 4996095 HQVSYDCPHPKQMR-JOCHJYFZSA-N 376.406 5.265 0 50 GKAA Nc1c(Br)cc(S(F)(F)(F)(F)F)cc1Br 137247427 XGNZKDKQFLUSDJ-UHFFFAOYSA-N 376.970 5.451 0 50 GKAA Cc1c([C@H](C)NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cnn1C(C)C 252538936 NJUMCSUVFXWLFV-INIZCTEOSA-N 394.494 5.015 0 50 GKAA Oc1nc2ccccc2c(-c2ccccc2)c1Sc1ccc2ccccc2n1 828400458 UEOJGPIQTHYGPO-UHFFFAOYSA-N 380.472 6.307 0 50 GKAA O=C(Nc1ccc(C2CCCCC2)cc1)N[C@H](c1ccccc1)c1cccnc1 1875336019 PYMMTFVJSGYNAR-XMMPIXPASA-N 385.511 6.040 0 50 GKAA Cc1cnc(O)n1-c1cccc(-c2noc(/C=C/c3cccc4ccccc34)n2)c1 1875342259 HIALTTFYUGSDCC-OUKQBFOZSA-N 394.434 5.260 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)N3CCc4ccccc4C3)o2)cc1 998293 GIGFTTDCRXLCNZ-UHFFFAOYSA-N 375.468 5.010 0 50 GKAA COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc(OC)c1 1068350 XGKWMDFQVGVUFI-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4cccs4)nc23)cc1 1105587 OSAFMUOPRWFVAK-UHFFFAOYSA-N 389.402 5.461 0 50 GKAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(Cl)cc1Cl 1139586 XNGUNJLWYPYFKS-UHFFFAOYSA-N 381.259 5.432 0 50 GKAA CCc1ccc2oc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1 1204236 GVUKQBYKZMEKRM-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA CSc1nc2c(c(=O)n1CC1CCCCC1)C1(CCCC1)Cc1ccccc1-2 2060673 VUQPOCBIHSYKCQ-UHFFFAOYSA-N 394.584 5.580 0 50 GKAA biogenic O=C(NC1CCCCC1)c1cccc(COc2cc(Cl)ccc2Cl)c1 2087454 MJPWVJWQBGVQKQ-UHFFFAOYSA-N 378.299 5.635 0 50 GKAA CCCCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 2179059 DQFWRDYTFNTPJN-UHFFFAOYSA-N 384.570 5.277 0 50 GKAA Cc1sc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)nc1-c1ccc(C(C)C)cc1 2737965 WRLKXLRPWMGSRF-SJORKVTESA-N 386.517 5.071 0 50 GKAA Clc1nc(-c2ccccc2)cc(-c2cnc(Cl)nc2Nc2ccccc2)n1 3029281 FWJZATPCOSPUCA-UHFFFAOYSA-N 394.265 5.651 0 50 GKAA Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(C)cc3)c(Cl)c2)cc1 4532369 YTEHOHAVBWMMRP-UHFFFAOYSA-N 380.827 5.395 0 50 GKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 5683789 RLWASFGQVCIKHC-GMAHTHKFSA-N 392.861 6.030 0 50 GKAA Cc1ccc(C(C)C)c(OCc2nnc(NC(=O)Nc3ccccc3C)s2)c1 8742821 YWQNODYZSDHPMJ-UHFFFAOYSA-N 396.516 5.501 0 50 GKAA FC(F)(F)c1ccccc1[C@@H]1CCN(Cc2cc[nH]n2)c2ccccc2S1 11789315 YGSNMXBRQVDLJP-SFHVURJKSA-N 389.446 5.672 0 50 GKAA O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1 12057580 CJEYGRYMNXUKPC-JOCHJYFZSA-N 387.870 5.004 0 50 GKAA C[C@@H](c1ccccc1)n1c(-c2cccc(Br)c2)nc2ccccc21 12383936 KJMQTYFKIABGCZ-HNNXBMFYSA-N 377.285 6.075 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3 13387070 VUKORTMHZDZZFR-CFIDPCQVSA-N 384.648 7.453 0 50 GKAA CCOc1ccc(NC(=S)Nc2ccc(Br)cc2Cl)cc1 13519457 UUJBLBNQCAVMHL-UHFFFAOYSA-N 385.714 5.310 0 50 GKAA CCCCc1nc2cc(C(=O)N3CCC[C@H]3c3cc(C(C)C)on3)ccc2o1 95497569 SOKXJFFDZQDKKI-SFHVURJKSA-N 381.476 5.259 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccccc3)CCC[C@@]21C 216003023 CBLMOOKPRRHEJH-PFBJBMPXSA-N 375.600 6.610 0 50 GKAA O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1 708595 KITQCDYKGBCTSQ-UHFFFAOYSA-N 383.476 5.181 0 50 GKAA Nc1cccc(-c2nnc(SCc3ccc(Cl)cc3)n2-c2ccccc2)c1 1113521 VZRMYUMAQZVFPU-UHFFFAOYSA-N 392.915 5.462 0 50 GKAA CCOc1cccc(OCCOCCOc2c(C)cc(Cl)cc2Cl)c1 2985763 KGTPSKCEPPOAKY-UHFFFAOYSA-N 385.287 5.175 0 50 GKAA CC[C@@H](C)c1ccccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2988912 AZHSDNJJLBRMCO-WZONZLPQSA-N 375.537 6.672 0 50 GKAA CCCC[C@@H](CC)C(=O)OCC1CCC(COC(=O)[C@H](CC)CCCC)CC1 5821725 WZCWEBVKSPNNNN-LIKPIUCQSA-N 396.612 6.312 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cnn(Cc2ccc(Cl)cc2)c1 6225600 HXBYYOAAWMPZFU-UHFFFAOYSA-N 383.923 5.130 0 50 GKAA FC(F)(F)c1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1 12204375 MUZHSZPGGGEVLT-OAQYLSRUSA-N 396.416 5.058 0 50 GKAA CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1 12401538 PVANBSOAJRYZAT-LJQANCHMSA-N 386.514 6.574 0 50 GKAA Fc1cccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25781755 GRBWMFCMLAPCGS-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)n1 118928039 PMKCDJNYYDXMLP-FXOZNTCUSA-N 382.592 5.690 0 50 GKAA CC(C)C[C@@H](NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(=O)O 262683154 BXJSMPDLUNQDBL-GOSISDBHSA-N 381.394 5.087 0 50 GKAA CO[C@H]1Cc2ccc(NC(=O)N3Cc4ccccc4C[C@H]3c3ccccc3)cc2C1 752924396 AIXLWCFBHBVHOB-DQEYMECFSA-N 398.506 5.132 0 50 GKAA O=C(NC1CCCCC1)c1cccc(COc2ccccc2Br)c1 652223 GINPVPKZZZPGJW-UHFFFAOYSA-N 388.305 5.091 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Oc1ccc(Br)cc1Cl 676507 QQJRTHLWJLVTEZ-UHFFFAOYSA-N 390.060 5.049 0 50 GKAA CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2nnc(-c3cccs3)s2)cc1 680089 ZDLNJJRVRWXJSD-CABCVRRESA-N 383.542 5.306 0 50 GKAA O=C(NC[C@H](c1ccccc1)c1c[nH]c2ccccc12)Nc1ccc(Cl)cc1 1071012 RIMGFCWXGHNJCG-HXUWFJFHSA-N 389.886 5.775 0 50 GKAA O=C1OCc2cc(NC(=O)c3ccccc3SCc3ccc(F)cc3)ccc21 1076351 PQOGAJRHADUYJA-UHFFFAOYSA-N 393.439 5.041 0 50 GKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Cl)cc1Cl 1208424 NNJJIEHWTGSSGW-UHFFFAOYSA-N 399.233 5.760 0 50 GKAA O=C(Nc1ccc(Oc2ccc(NC(=O)c3ccco3)cc2)cc1)c1ccco1 1230285 LVUJQRSQZSJRRZ-UHFFFAOYSA-N 388.379 5.170 0 50 GKAA CCCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C(C)(C)C)C2 2182361 YSRQEPWLWMVPFX-MRXNPFEDSA-N 398.572 5.291 0 50 GKAA CC(C)C(NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1)C(C)C 2991390 BXLKPBGEFNKIDL-UHFFFAOYSA-N 375.965 6.043 0 50 GKAA Cc1ccc(CSCCNC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1 2994659 CRRFQQASIGBWRL-VQHVLOKHSA-N 380.340 5.365 0 50 GKAA Cc1oc(-c2cc(Cl)cc(Cl)c2)c(C)c1-c1nn2c(C)nnc2s1 3434870 JAWUCDBWZXKCTH-UHFFFAOYSA-N 379.272 5.345 0 50 GKAA O=C(Nc1ccc(C(=O)N2CCCc3ccccc32)cc1)c1ccccc1Cl 4811107 YNDPBCATUFBWKN-UHFFFAOYSA-N 390.870 5.185 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(-c2nc3ncccc3o2)c1 5042408 PUOUZEXLDOTCDU-UHFFFAOYSA-N 393.830 5.113 0 50 GKAA Cc1ccc(NC(=O)N(C)C[C@H]2CCCN(CCc3ccccc3C)C2)c(C)c1 12431473 RVIBWKZOXNMDGN-JOCHJYFZSA-N 393.575 5.030 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccc(C)cc4)CC3)ccc21 19369768 DURVLIGDHLMYBV-UHFFFAOYSA-N 397.566 5.441 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3cnn(-c4ccccc4F)c3n2)cc1OC 20603086 QIISMKUFMDOUHT-UHFFFAOYSA-N 399.372 5.181 0 50 GKAA Cc1cccc(C)c1NC(=O)c1ccc(CN(C)[C@H](C)c2nccs2)cc1 65393956 IGBDWWHDAUBLLA-QGZVFWFLSA-N 379.529 5.205 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](O1)c1ccccc1O[C@]2(C)CC[C@H]1C(C)(C)C1(Cl)Cl 252694796 QDLLDCYHCZOLDA-WNYXNMMQSA-N 383.359 6.304 0 50 GKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CCC2=C3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1501008954 DJNCIOAUQVURTQ-CLBXVKHPSA-N 384.648 7.453 0 50 GKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 1775976615 SDOUPKZDYGGIHM-WOJBJXKFSA-N 399.421 5.545 0 50 GKAA COc1c(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)ccc(Cl)c1Cl 1776002788 DGCPYRVWLNIBKA-UHFFFAOYSA-N 389.300 5.202 0 50 GKAA O=C(NCc1ccc(F)cc1)c1cccc(COc2ccc3ccccc3c2)c1 649459 RRTDWFSOXMFKFA-UHFFFAOYSA-N 385.438 5.488 0 50 GKAA O=C(CSCc1cccc(Br)c1)Nc1cccc2ccccc12 754745 PDIOUGFRESPBQT-UHFFFAOYSA-N 386.314 5.474 0 50 GKAA COc1ccc(-c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)[nH]2)cc1 786370 RKJRANQNAKBIFU-UHFFFAOYSA-N 386.451 5.437 0 50 GKAA COc1cccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3n2)c1 995240 OPLOOJBXNYDZHM-UHFFFAOYSA-N 396.446 5.365 0 50 GKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)COc2cc(C)ccc2C(C)C)c1 1108323 OQVWTZHPQSOJBH-UHFFFAOYSA-N 388.895 5.138 0 50 GKAA O=C(Nc1cccc(F)c1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1112779 FDKCTCHLVZPKML-UHFFFAOYSA-N 386.382 5.022 0 50 GKAA Cc1ccc(Sc2c(C)nn([S@](=O)c3ccc4ccccc4c3)c2C)cc1 1156329 LGDUGKUAFKFVNK-MHZLTWQESA-N 392.549 5.684 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c(C)c1 1167299 ZGHQHXXNVBTTGD-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA CC(=O)N1[C@H](c2cnc(-c3ccccc3)c(C)c2)CC=C(C)[C@@H]1c1ccccc1 1187293 GYHREDZDIXWCRT-AZGAKELHSA-N 382.507 6.038 0 50 GKAA Fc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1240579 GQQHPNRBYDLYRM-UHFFFAOYSA-N 396.878 5.414 0 50 GKAA Brc1ccc(-c2nc3ccccn3c2Sc2ccccc2)cc1 2675186 DQOXBTHBSIUEGK-UHFFFAOYSA-N 381.298 5.915 0 50 GKAA CC(C)(C)c1ccccc1NC(=O)c1cccc(COCC(F)(F)C(F)F)c1 2764264 ZZXVGPLUFPJBPR-UHFFFAOYSA-N 397.412 5.653 0 50 GKAA O=C(Nc1nnc(C(F)(F)F)s1)[C@H](Sc1ccccc1)c1ccccc1 4522958 UBIJYYMMPCSAGU-CYBMUJFWSA-N 395.431 5.029 0 50 GKAA COc1ccc2cc(CNC[C@@H](C)c3ccccc3)c(-c3ccsc3)nc2c1 11979487 RGLZQWLRTYUINO-QGZVFWFLSA-N 388.536 5.865 0 50 GKAA CN(Cc1ccc(F)cc1)C(=O)c1csc2nc(-c3ccccc3Cl)cn12 12305091 BKIRRRBEWOXNIP-UHFFFAOYSA-N 399.878 5.128 0 50 GKAA Cc1cc(CN2CCCC23CCN(c2ccc4ncccc4c2)CC3)oc1C 72475131 JENFBKCZNCSBNX-UHFFFAOYSA-N 375.516 5.080 0 50 GKAA Cc1ccccc1C(c1ccccc1C)N1[C@H]2CC[C@@H]1C[C@@](O)(c1ccccc1)C2 169740434 LOSJNRBXNQTUNT-FOURXJPJSA-N 397.562 5.907 0 50 GKAA in-vitro Brc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 202779532 FIJIRZKOKTVVOZ-UHFFFAOYSA-N 399.331 6.832 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 263615663 DNVPQKQSNYMLRS-SECWYAQTSA-N 396.659 7.331 0 50 GKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccccc2F)C1 2325866619 RWJRLVIIKKKZPF-GMSYDKPHSA-N 386.898 5.218 0 50 GKAA O=C(NCc1ccc(Cl)cc1)c1ccc(COc2ccc3ccccc3c2)o1 672029 HWDNHABLXFVZMY-UHFFFAOYSA-N 391.854 5.595 0 50 GKAA COc1ccccc1C[C@H](Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 824049 FQFJIJMMCVBRBL-QGZVFWFLSA-N 382.467 5.017 0 50 GKAA biogenic COc1cc(NC(=O)Nc2cccc(Cl)c2Cl)c(OC)cc1Cl 1119657 QIDBBAUPFZBYQS-UHFFFAOYSA-N 375.639 5.308 0 50 GKAA CCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(OCC)c1OCC 1191804 WFROXTFYVWVYFR-UHFFFAOYSA-N 397.393 5.154 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 1312156 VMFAGLGGYBQSSV-UHFFFAOYSA-N 380.658 6.468 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)c3ccc(Br)o3)ccc21 2057622 ZPGZDNVBXMNXJE-UHFFFAOYSA-N 383.245 5.422 0 50 GKAA aggregator O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1c(F)c(F)c(F)c(F)c1F 2096732 FPUOLHVGNVOHHI-DUXPYHPUSA-N 382.115 5.341 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCC(N4CCCCC4)CC3)ccc21 2752416 ZFQPKJHHMMGQKL-UHFFFAOYSA-N 375.560 5.265 0 50 GKAA Clc1ccc(OCc2cccc(-c3nc4c5ccccc5ncn4n3)c2)cc1 2806301 WHXFLIOTCQNVGP-UHFFFAOYSA-N 386.842 5.177 0 50 GKAA COc1cc(C)ccc1OCCCOc1c(C)cc(Br)cc1C 2991417 XZWKGPLRJCRSTP-UHFFFAOYSA-N 379.294 5.231 0 50 GKAA CCCCc1cc(=O)oc2cc(OCc3ccc(Br)cc3)ccc12 2994989 RYQQABANMAVRJB-UHFFFAOYSA-N 387.273 5.477 0 50 GKAA O[C@@H]1Cc2ccccc2-c2ccccc2[C@H](O)Cc2ccccc2-c2ccccc21 3075566 VBACXCCADBDZTK-VSGBNLITSA-N 392.498 5.886 0 50 GKAA FC(F)(Cl)Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1 3672571 DDFWAYKUWUQIQL-UHFFFAOYSA-N 397.812 6.208 0 50 GKAA COc1ccc(-n2c(/C=C\c3ccccc3Cl)nc3ccccc3c2=O)cc1 4724921 BBVVQOVWAQBGCD-GDNBJRDFSA-N 388.854 5.218 0 50 GKAA COc1ccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1 4725815 UVBPJUDHWSVNFU-XNTDXEJSSA-N 393.446 5.046 0 50 GKAA CCCCCCN(CCCCCC)C(=S)Nc1ccc(OC)c(OC)c1 4998984 ZABLEAHXECVOAV-UHFFFAOYSA-N 380.598 5.863 0 50 GKAA C[C@@H](CNc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccccc1 5055229 AQDLHOLQXQWQNO-KRWDZBQOSA-N 379.467 5.160 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3Cl)C2)c(=O)o1 5441849 BDMJMKJEQYSDTE-LJQANCHMSA-N 397.883 5.665 0 50 GKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c1 25582831 UKOHEWLQXWXKOR-YLJYHZDGSA-N 384.863 5.783 0 50 GKAA CCC[C@H](CC1CCCCC1)C(=O)N1[C@H]2CC[C@H]1CC(Oc1ccccc1)C2 1875343180 FLGBINCRYYPOSU-FSSWDIPSSA-N 383.576 5.974 0 50 GKAA O=C(NCC[C@@H]1CCc2ccccc2C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866603 RHCNIATWOJVWKG-BUKVSMQUSA-N 382.935 5.080 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(C(=O)c2ccccc2)c2cc(C)ccn12 633210 UZVDUEWSMXETDP-UHFFFAOYSA-N 396.490 5.602 0 50 GKAA O=C(NCc1ccccc1)c1cccc(COc2cc(Cl)ccc2Cl)c1 648430 JSTIMVWJYVEBCW-UHFFFAOYSA-N 386.278 5.502 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)c1ccc(COc2ccccc2Cl)o1 651573 DAWSKDSTODSZCQ-UHFFFAOYSA-N 396.657 6.071 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)N1c2ccc(F)cc2CC[C@H]1C 998720 OQGMOQKCNBNFKW-GFCCVEGCSA-N 384.838 5.424 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccccc2-c2ccccc2)c(Br)c1 1216942 CEMMERPVHPBLPS-UHFFFAOYSA-N 396.284 5.442 0 50 GKAA CCOP(=O)(OCC)[C@](C)(CC)NC(=S)Nc1c(C)cc(C)cc1C 2864958 MUQIONAAOFPVDI-GOSISDBHSA-N 386.498 5.291 0 50 GKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)o1 5092848 ROBZYNPUKLLPEJ-UHFFFAOYSA-N 394.902 6.151 0 50 GKAA CCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@@H]2C)sc2c1CCCCC2 5979984 IPZTYZCJZSTMQT-KBPBESRZSA-N 394.606 5.153 0 50 GKAA CCOc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)cc1 18068215 HLHKTULBVKQSAH-VINFYQEGSA-N 375.512 5.562 0 50 GKAA Cc1nc(CCNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)sc1C 20919620 AEHLONBQQUVKKV-UHFFFAOYSA-N 388.540 5.149 0 50 GKAA CCN(C(=O)c1cc(-c2cnn(C(C)C)c2)nc2c(C)c(C)ccc12)C(C)C 63834035 YVIWOPOFGDOTAR-UHFFFAOYSA-N 378.520 5.167 0 50 GKAA Cc1cccc2cc(CN3CCC[C@H]3c3ccccn3)c(-c3cccs3)nc12 72430573 IRVXWPYQTNHSGF-NRFANRHFSA-N 385.536 6.004 0 50 GKAA Cc1ccc2c(-c3ccccc3)cc(-c3ccc(NS(C)(=O)=O)cc3)nc2c1 225783313 BUCSDEMZZMGTDQ-UHFFFAOYSA-N 388.492 5.249 0 50 GKAA COc1ccc2[nH]c(C(=O)Nc3ccc(NC(=O)C(C)(C)C)c(C)c3)c(C)c2c1 824757915 XCUYIHLYPSBTMZ-UHFFFAOYSA-N 393.487 5.030 0 50 GKAA COC(=O)c1ccccc1Cc1nc(Cc2ccc(C3CCCCC3)cc2)no1 1875342667 BSCTZTLEGXOPJK-UHFFFAOYSA-N 390.483 5.086 0 50 GKAA Clc1ccc(-c2n[nH]cc2CNCc2cnc(-c3ccccc3)s2)cc1 2325725584 ITPBNZNZLLNPQN-UHFFFAOYSA-N 380.904 5.143 0 50 GKAA O=C(Nc1ccc2c(c1)OCO2)c1ccc(CSc2ccc(Cl)cc2)cc1 655775 OBTQBYCAFQSMFR-UHFFFAOYSA-N 397.883 5.613 0 50 GKAA Cc1c(C(=O)N[C@@H](C)c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 668423 PSGZFJOLAKJHMT-SFHVURJKSA-N 381.479 5.339 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1 878018 PYPSSRJJZPAONK-UHFFFAOYSA-N 391.279 5.560 0 50 GKAA CCC(CC)C(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)coc2c1 939432 ASAPDTDDRVFSCJ-UHFFFAOYSA-N 380.440 5.544 0 50 GKAA O=C(c1ccccc1)c1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1 1149184 DCMQGQQEYYYEDD-UHFFFAOYSA-N 396.475 5.029 0 50 GKAA O=C(Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1)c1cccs1 1149482 OMSXLEPKCDLUBZ-UHFFFAOYSA-N 391.279 5.560 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(SCc3ccccc3Cl)s2)cc1 1168542 DXBASFLCZZBZIY-UHFFFAOYSA-N 390.921 5.436 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Cl)c1 2311883 UROUMQPAZXHIPK-KKSFZXQISA-N 376.887 5.932 0 50 GKAA CCCCOc1ccc(C(=O)Oc2ccc(OCc3ccccc3)cc2)cc1 2593085 IBGMQIJSEILPJS-UHFFFAOYSA-N 376.452 5.664 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Oc3ccc(OC)cc3)ccc21 2846648 SZARPCVOYDXJTE-MRXNPFEDSA-N 388.467 5.229 0 50 GKAA COC(=O)c1ccc(Cl)c(NC(=O)NC(c2ccccc2)c2ccccc2)c1 2941308 YAGFXGFTVHCAHT-UHFFFAOYSA-N 394.858 5.038 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OCc3ccc(Br)cc3)ccc12 3002800 YHLMHSWBNKNDNK-UHFFFAOYSA-N 387.273 5.395 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4cccc(Cl)c4)Oc4ccccc4[C@H]3C2)cc1 4310001 HSUBMQNOTXTJKH-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA CCc1ccccc1-n1c(S)nnc1-c1cccc(OC(F)(F)C(F)F)c1 6419121 OPXOHMQBKFTYGZ-UHFFFAOYSA-N 397.397 5.022 0 50 GKAA Cc1ccc(-c2nc(CN3CCC(Sc4ccc(F)cc4)CC3)c(C)o2)o1 12705861 ARWGXEKHEQBCAH-UHFFFAOYSA-N 386.492 5.447 0 50 GKAA CC[C@@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(C(C)C)cc1 13320445 IXLPPARQLPREKH-QGZVFWFLSA-N 398.856 6.755 0 50 GKAA CCCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)C[C@@H]1CCCO1 14968592 LKBPHJZYTPCTPL-KRWDZBQOSA-N 382.426 5.060 0 50 GKAA O=C(Nc1nnc(SCc2ccccc2Cl)s1)Nc1ccccc1F 16946368 YCDDHSXDFRXXQK-UHFFFAOYSA-N 394.884 5.267 0 50 GKAA COc1ccc(-c2c(-c3ccccc3)c(=O)oc3cc(OC(C)=O)ccc23)cc1 71769234 REJORAOGIGUWOF-UHFFFAOYSA-N 386.403 5.061 0 50 GKAA Cc1ccc([C@@H]2CCCCN2C(=O)Nc2cccc(-c3noc(C)n3)c2)cc1 175661249 YTXVKFJUOTXVMZ-FQEVSTJZSA-N 376.460 5.113 0 50 GKAA c1ccc(N=c2scc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1 254398679 PMZOYCNXXHWOIL-UHFFFAOYSA-N 386.476 5.209 0 50 GKAA CCCC[C@@H](NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(=O)O 262722533 WLOCMUMQKIMDQA-GOSISDBHSA-N 381.394 5.231 0 50 GKAA CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[P@@](=O)(NC(C)(C)C)c1ccc(N(C)C)cc1 263621511 GPRZNBVSDQKTAI-VKUWRZNHSA-N 394.540 5.437 0 50 GKAA O=C(NCc1ccccc1)[C@@H](Sc1ccc2ccccc2n1)c1ccccc1 334160384 CLANKKBPKVHFDD-QHCPKHFHSA-N 384.504 5.385 0 50 GKAA CC[C@@H](C)c1nc(-c2cccc(N3CCCC3)c2)n(-c2cccc(OC)c2)n1 1875348066 HTHFPXXOHYIZRQ-QGZVFWFLSA-N 376.504 5.057 0 50 GKAA Cc1c(C)n(Cc2ccccc2)c2ncn(CCCCCC(C)(C)C)c(=O)c12 1875357383 FEYHIQKMILMJGC-UHFFFAOYSA-N 379.548 5.470 0 50 GKAA FC(F)(F)c1cc(Cl)c(N2CC3(CCC3)OC3(CCC3)C2)nc1Cl 2325827617 LEPWRHZSLNJMQE-UHFFFAOYSA-N 381.225 5.089 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 752922 USIPRHICINFNTJ-UHFFFAOYSA-N 395.462 5.303 0 50 GKAA Cc1ccc(NC(=O)COc2cc(C)c(Cl)c(C)c2)c(Br)c1 753327 OETRFOJVIGDFGJ-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA Cc1nc2ccc(NC(=O)[C@H](Sc3ccccc3)c3ccccc3)cc2s1 953002 YZYHWXKIAZFAHT-OAQYLSRUSA-N 390.533 6.077 0 50 GKAA Cc1ccc(N(C)C(=O)Oc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1 1109319 UFDPCTUTFINVQL-UHFFFAOYSA-N 379.843 5.515 0 50 GKAA CCOC(=O)c1cc(NC(=O)Nc2ccc(-c3ccccc3)cc2)c(C)nc1C 1128999 HUQWSZUHZFSIKB-UHFFFAOYSA-N 389.455 5.186 0 50 GKAA O=C(Nc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 1504335 HONCDFWLBCNROE-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1ccc(CSCc2nnc(S)n2-c2cc(Cl)cc(Cl)c2)cc1 6400739 NAADBVGQNOFOKH-UHFFFAOYSA-N 396.368 5.605 0 50 GKAA Cc1cccc(-n2cc(CN3CCC(F)(F)CC3)c(-c3cccc(F)c3)n2)c1 72411736 WYPGKECQVHTIBW-UHFFFAOYSA-N 385.433 5.218 0 50 GKAA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 147160898 NYSCCTYGRPAGRC-XPAVLPSQSA-N 382.592 5.690 0 50 GKAA CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 1857741753 VWKJCCARGYKAHQ-FUPMXGOTSA-N 382.592 5.690 0 50 GKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1ccc(C(C)(C)C)cc1 1875324520 BRICYRJRERBNIW-UHFFFAOYSA-N 376.518 5.192 0 50 GKAA COC1(OC)CC2(CN(C(=O)Nc3ccccc3C(C)C)[C@@H]2c2ccccc2)C1 1875340410 ZYBFTSGLZAZFPH-OAQYLSRUSA-N 394.515 5.168 0 50 GKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1113663 VVCMKBULJRUSLV-VIFPVBQESA-N 378.177 5.418 0 50 GKAA CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 1530090 TXUZVZSFRXZGTL-OCEACIFDSA-N 387.523 5.702 0 50 GKAA investigational CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 2135110 JDXRSXCCRBENMV-UHFFFAOYSA-N 378.516 5.299 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Br 2141457 LBXIADJMVDGJSJ-UHFFFAOYSA-N 395.467 6.020 0 50 GKAA Cc1ccc([C@@H](NC(=O)[C@H](c2ccccc2)C2CCCC2)c2ccccc2)cc1 2349431 YANTXYVDNIRXEZ-FTJBHMTQSA-N 383.535 6.175 0 50 GKAA Cc1ccc(CNC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)cc1 2736588 FRLPHSHBORYJBK-UHFFFAOYSA-N 380.491 5.757 0 50 GKAA O=C(COc1ccccc1Cl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2869471 DXZXTEWVKPBMGN-UHFFFAOYSA-N 397.702 5.395 0 50 GKAA Cc1noc(C)c1C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1 2872602 HNPGOASBZUNAFG-UHFFFAOYSA-N 375.453 5.334 0 50 GKAA C[C@H]1CC2=C(NC(=S)N[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1 4497930 PADDBNBWCSSZHO-YXYNZYKKSA-N 382.479 5.251 0 50 GKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1c(Cl)cccc1Cl 4542144 JZAPBWMDXCSWCQ-UHFFFAOYSA-N 399.488 5.971 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 4854204 NOSGYGLPTRYOMJ-WIYYLYMNSA-N 396.899 5.652 0 50 GKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@H](c1ccccc1Cl)C2 4912672 YQCDIYQZGZGPBS-OAHLLOKOSA-N 393.870 5.425 0 50 GKAA Cc1cc(O[C@H](C)C(=O)c2ccccc2)c2c(-c3ccccc3)cc(=O)oc2c1 5102170 UCTOZIGYZCXGFA-QGZVFWFLSA-N 384.431 5.419 0 50 GKAA Cc1cc(O[C@H](C)C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1Cl 17076892 WPMAEQSUSQHVPH-HNKLIODVSA-N 375.940 5.137 0 50 GKAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cn1 20615303 VOTOZEABFKHUPM-UHFFFAOYSA-N 379.414 5.119 0 50 GKAA CCCC[C@@H](CC)COC(=O)CCCCCC(=O)OC[C@H](CC)CCCC 142034718 FPUZLBVWHHRQAA-NHCUHLMSSA-N 384.601 6.456 0 50 GKAA COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccc(C)o3)C[C@@H]21 169685729 ZCVCQVSCWSDRPZ-AVRDEDQJSA-N 394.858 5.492 0 50 GKAA Fc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 247516954 KBHKRJMDQIGZAT-IRLDBZIGSA-N 384.882 5.929 0 50 GKAA CC[C@@H](NCc1cn(C2CCCCC2)nc1C)c1ccc(OC2CCCC2)cc1 1875357590 MTNWRJBQJNKJFU-RUZDIDTESA-N 395.591 6.259 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc5ccccc5c4)ccc3o2)cc1 990014 UBQCUGAMDUPBOL-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 995290 ZCSAOLXHJDMUTH-UHFFFAOYSA-N 384.479 6.180 0 50 GKAA c1ccc(CCn2c3ccccc3c3nnc(SCc4ccccc4)nc32)cc1 1061998 QKMYLHJUGJIBBH-UHFFFAOYSA-N 396.519 5.515 0 50 GKAA CCC(=O)Oc1ccc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c1C 1160039 SAEPSOYQEALPQN-UHFFFAOYSA-N 379.437 5.002 0 50 GKAA CC1=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]2C1 1179657 ZHPHBZCWGGOMDX-YADHBBJMSA-N 389.495 5.622 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1C 1220015 VMLSKYDUKKEYQI-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA CCn1c(SCc2ccccc2Cl)nc2sc3c(c2c1=O)CCCC3 2390949 IHYLFUQXJLIPIZ-UHFFFAOYSA-N 390.961 5.302 0 50 GKAA C[C@@H]1CCCN(CCCCOc2ccc3ccccc3c2Br)C1 2822121 GUTDENZXJUCIJA-MRXNPFEDSA-N 376.338 5.493 0 50 GKAA CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1ccccc1F 2824748 ICRLQGZHUNLQER-NRFANRHFSA-N 393.439 6.763 0 50 GKAA CCN(CC)c1ccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c(C)c1 2851043 PLOAWZGENXURMZ-UHFFFAOYSA-N 386.539 5.786 0 50 GKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1Cl 2978569 DHMWZTBVGCBWPI-UHFFFAOYSA-N 399.233 5.760 0 50 GKAA CCOc1ccccc1OCCCOc1cc(C)c(C)cc1Br 2986972 XQUOJSASVWRYGZ-UHFFFAOYSA-N 379.294 5.313 0 50 GKAA Cc1ccc(C(c2ccc(C)o2)c2ccccc2C(=O)NCc2ccccc2)o1 3850584 DIPABBWZVJNLNF-UHFFFAOYSA-N 385.463 5.600 0 50 GKAA biogenic O=c1oc2cc(OCc3c(F)cccc3Cl)ccc2cc1-c1ccccn1 4746518 GKKXMLOXNVZWEE-UHFFFAOYSA-N 381.790 5.227 0 50 GKAA biogenic CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 4911391 PXXJSBRNLLOBDA-LJQANCHMSA-N 393.527 5.678 0 50 GKAA CCCCN(CC)C(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 4997385 LDTTWEXRYOOAHV-UHFFFAOYSA-N 392.543 5.399 0 50 GKAA Cc1ccc(-c2csc3nc(C(=O)c4ccccc4)c(-c4ccccc4)n23)cc1 5297786 ORVXMWFDCPWLPM-UHFFFAOYSA-N 394.499 6.269 0 50 GKAA COc1cc(Nc2nc(-c3ccc(Cl)cc3)cs2)c(OC)cc1Cl 6858258 HDBZACBPLDVPMU-UHFFFAOYSA-N 381.284 5.878 0 50 GKAA Oc1cc(-c2ccccn2)cc2c1OCCN(Cc1ccc3ccccc3c1)C2 11913148 KUBNINVQCXSTFD-UHFFFAOYSA-N 382.463 5.002 0 50 GKAA CSc1ccc(C(=O)[C@@H]2CCCN(C(=O)Nc3ccc(C)cc3C)C2)cc1 12595424 VUZHKBCHBWCYGT-GOSISDBHSA-N 382.529 5.152 0 50 GKAA CCn1c2ccccc2c2cc(CNCCc3ccc(Cl)cc3Cl)ccc21 19841321 RQEVDFHOWJFGHU-UHFFFAOYSA-N 397.349 6.454 0 50 GKAA C1=C(c2ccccc2)[C@H]2c3ccccc3C=C(c3ccccc3)[C@@H]2c2ccccc21 71785355 HKFMBGCYVMPPML-RNPORBBMSA-N 382.506 7.662 0 50 GKAA CCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 245189302 ONEPCVIDSAZTSN-MXVIHJGJSA-N 380.528 6.769 0 50 GKAA COC(=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 253609753 FELXMWLVJDZDPZ-MTOTXGHYSA-N 388.592 5.804 0 50 GKAA CCCCN(Cc1ccncc1)C(=O)c1ccc(-c2sc(C)nc2C)cc1 426643060 VHHOFWZPLZEYMW-UHFFFAOYSA-N 379.529 5.264 0 50 GKAA O=C(N[C@@H](Sc1ccc(Cl)cc1)C(=O)c1ccccc1)c1ccccc1 637007 MFGDLJJZTDLRGF-NRFANRHFSA-N 381.884 5.071 0 50 GKAA CCOc1ccccc1Nc1nnc(-c2cc3cc(Cl)ccc3oc2=O)s1 1167475 ZKTWKOAFZWMJHF-UHFFFAOYSA-N 399.859 5.107 0 50 GKAA Cc1cccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c1 1305317 DFXUAAGWKMLVMX-UHFFFAOYSA-N 392.915 5.583 0 50 GKAA Cc1nc2sc(C3=NC4(CCCC4)Cc4ccccc43)c(N)c2c(C)c1Cl 1425189 GFRQYHOIOOCUNA-UHFFFAOYSA-N 395.959 5.855 0 50 GKAA Fc1ccc(-c2c[n+](-c3cccc(C(F)(F)F)c3)c3n2CCCCC3)cc1 1468150 QTIGXWLWGXGSJL-UHFFFAOYSA-N 375.389 5.316 0 50 GKAA O[C@H]1Cc2ccccc2-c2ccccc2[C@@H](O)Cc2ccccc2-c2ccccc21 3075569 VBACXCCADBDZTK-NSOVKSMOSA-N 392.498 5.886 0 50 GKAA CCCCc1cc(=O)oc2cc(OCc3cccc(C(F)(F)F)c3)ccc12 4754916 JMOXFOWXIVMMRA-UHFFFAOYSA-N 376.374 5.733 0 50 GKAA CC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(Cl)cc2Cl)C1 5976734 QDVVAQXXBAOJQL-JTQLQIEISA-N 397.371 6.040 0 50 GKAA Cc1c(OC(C)C)ccc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc12 6184499 KCTPLWJZZJBYFI-UHFFFAOYSA-N 378.346 5.700 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 20604984 OGIBPOCPJFEALC-UHFFFAOYSA-N 389.327 5.693 0 50 GKAA Cc1nn(CCc2nc(-c3ccc(Cl)cc3Cl)cs2)c(C)c1Cl 20606431 FSZWJHOXRVMVCU-UHFFFAOYSA-N 386.735 5.826 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)cc1C 20615659 ROUYELHVKFJBJN-UHFFFAOYSA-N 385.364 5.862 0 50 GKAA COc1ccccc1-c1nc(CN(C)Cc2ccccc2C(F)(F)F)c(C)o1 55109270 DFOFTIDNPRZTCP-UHFFFAOYSA-N 390.405 5.309 0 50 GKAA c1ccc(CP(C23CC4CC(CC(C4)C2)C3)C23CC4CC(CC(C4)C2)C3)cc1 66340054 ANIAFEJRWQDKDV-UHFFFAOYSA-N 392.567 7.606 0 50 GKAA CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1 96282633 BMQBTHWVNBJSPS-NQLNTKRDSA-N 399.619 7.125 0 50 GKAA biogenic,in-vitro CC(=O)c1cc(-c2ccccc2)n(CCC(=O)Nc2cc(Cl)ccc2C)c1C 1848442350 CYDLOHDZCMNVBQ-UHFFFAOYSA-N 394.902 5.657 0 50 GKAA CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 843948 JLEXIPIDPWKAFI-UHFFFAOYSA-N 388.858 5.652 0 50 GKAA CC(C)(C)c1ccc([C@@H]2CC(=O)c3cnc(NCc4ccccc4)nc3C2)cc1 987533 VHYQNWWYZQRRHI-IBGZPJMESA-N 385.511 5.299 0 50 GKAA Cc1ccccc1-c1cc(C(=O)NCc2ccncc2)c2cc(Cl)ccc2n1 1073611 PXKAYBFEBHPUSB-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA COc1ccc([C@H]2C(=O)C[C@@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1 1109107 DVTNDEKOUSLUQW-UPVQGACJSA-N 395.458 5.024 0 50 GKAA CCOc1ccc(-c2nc(N(C(=O)CC)c3cccc(C)c3)sc2C)cc1 1127779 GPELBTDHGQBNFR-UHFFFAOYSA-N 380.513 5.900 0 50 GKAA O=c1c(Oc2ccccc2Cl)coc2cc(OCc3ccccc3F)ccc12 1915188 LAMVMYROSWNVEC-UHFFFAOYSA-N 396.801 5.957 0 50 GKAA CCc1ccc(NC(=O)c2cc(-c3ccc(CC)s3)nc3ccccc23)cc1 2112252 UXGAKMGWSYHKEN-UHFFFAOYSA-N 386.520 6.340 0 50 GKAA Cc1nn(-c2ccccc2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 2733827 FAHFLASVLQNKAU-UHFFFAOYSA-N 385.417 6.487 0 50 GKAA COc1cc(NC(=O)c2ccccc2C)c(Cl)cc1NC(=O)c1ccccc1 5061124 HXYUZIZDTRJIHC-UHFFFAOYSA-N 394.858 5.162 0 50 GKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccnc2)cc1C 12299254 OSOQGBKGHPCHKO-VWLOTQADSA-N 383.495 5.028 0 50 GKAA CCOc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(CC)cc3)=NN21 25782121 IVWNHXWIRJEEMU-OZXSUGGESA-N 398.506 5.890 0 50 GKAA CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O 34230491 FDATWRLUYRHCJE-UHFFFAOYSA-N 397.515 5.207 0 50 GKAA world O=C(Nc1cccc(Oc2ccccc2)c1)N1CCO[C@H](c2ccccc2F)C1 170620691 BFYDAVZEPOVOJG-QFIPXVFZSA-N 392.430 5.223 0 50 GKAA O=C(c1ccc(-c2ccc3c(c2)CCO3)cc1)N1CCCC[C@H]1c1cccnc1 426444605 MSIHXFVMHDEUPX-QHCPKHFHSA-N 384.479 5.051 0 50 GKAA COc1cccc2c1OCCCN(c1cc(C)c3ccc(SC)cc3n1)C2 1529174176 QEFYYUJRSNWZAP-UHFFFAOYSA-N 380.513 5.063 0 50 GKAA Cc1cccc(N[C@H](NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 1452635 GIDNJRRNEIMQDO-OAHLLOKOSA-N 392.113 5.187 0 50 GKAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 2828002 YPIQOEGZLRJXLX-NSHDSACASA-N 381.328 5.634 0 50 GKAA Cc1ccc(N[C@@H]2C[C@H](C)N(C(=O)c3cccc(F)c3)c3cc(C)ccc32)cc1 2834450 WEFYLRFNYYBUNY-FDDCHVKYSA-N 388.486 6.035 0 50 GKAA COc1ccc(C(=O)C[C@@H](Nc2ccc(Cl)cc2)c2ccccc2)cc1OC 2876663 RNMUQROMCMMODW-HXUWFJFHSA-N 395.886 5.783 0 50 GKAA C1CSC2=C(S1)SC(=C1SC3=C(SCCS3)S1)S2 3852229 LZJCVNLYDXCIBG-UHFFFAOYSA-N 384.710 6.286 0 50 GKAA biogenic,in-vitro Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2Cl)cc1 4954233 IARWOUGKXQDMNM-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA CCCCCC(=O)N[C@H](Sc1nc2ccccc2[nH]1)C(Cl)(Cl)Cl 7036571 JTYCCAXNQYGRIR-CYBMUJFWSA-N 394.755 5.048 0 50 GKAA CC[C@@H](NC(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccc(Cl)cc1 13330208 JCMVHSRIODTJLV-CQSZACIVSA-N 383.275 5.283 0 50 GKAA Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@H]3CCCc4ccccc43)c12 13642090 NTCFVILSZVYAKQ-KRWDZBQOSA-N 389.480 5.067 0 50 GKAA C[C@H]1CCCCN1C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606871 NEGLCUIUAGSGNP-LBPRGKRZSA-N 393.434 5.120 0 50 GKAA C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@@H]3[C@@H]1CC[C@H]2O 195803835 UYIFTLBWAOGQBI-JAWPICGBSA-N 376.496 5.123 0 50 GKAA biogenic CCc1ccc2oc(C(=O)Nc3ccc(-c4cc(O)nc(C)n4)cc3)c(C)c2c1 253536049 FRXCIXMIQVIPMC-UHFFFAOYSA-N 387.439 5.027 0 50 GKAA C[C@H](N[C@H](C1CCC1)C1CC1)c1cnc(C2(c3ccccc3)CCCC2)s1 2325827914 UMGGBJPBCYWPAN-HTAPYJJXSA-N 380.601 6.233 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccccc2Cl)s1 625318 JCJAJPXVULIKNS-UHFFFAOYSA-N 393.295 5.058 0 50 GKAA Cc1ccc(-c2cc(C)nc(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1 1050296 VHGLXHOCSJSUKI-UHFFFAOYSA-N 377.513 5.108 0 50 GKAA COc1ccc(NC(=O)c2sc3cc(-c4ccccc4)ccc3c2Cl)cc1 2190686 WUYPSEGQEQSJIF-UHFFFAOYSA-N 393.895 6.483 0 50 GKAA Clc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2Cc1ccccc1 2388263 CLNNUPXMPYFDLW-UHFFFAOYSA-N 395.893 6.467 0 50 GKAA Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCC4CCCCC4)c3)o2)cc1 2862652 RUMJFVSETMIGAX-UHFFFAOYSA-N 389.499 6.011 0 50 GKAA CC(C)(C)c1cc([C@H]2SCC(=O)N2Cc2ccccc2)cc(C(C)(C)C)c1O 3099523 UJGMLUWOEDCNPM-JOCHJYFZSA-N 397.584 5.761 0 50 GKAA CCn1c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21 3672327 QDQYSAWIAAEZDH-UHFFFAOYSA-N 398.535 5.747 0 50 GKAA c1csc(CN2CCCCC[C@@H]2c2cc(-c3ccc4c(c3)OCO4)on2)c1 12185737 PZGGVQZFKNEXNR-GOSISDBHSA-N 382.485 5.249 0 50 GKAA CCCCCC[C@H](C/C=C\CCCCCCCC(=O)OCCCC)OC(C)=O 16891618 BEWFIPLBFJGWSR-AONZOJHOSA-N 396.612 6.909 0 50 GKAA Cc1c(Cl)cccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CCCCCC3 17079864 GBRKXROVXFALCQ-UHFFFAOYSA-N 390.961 5.731 0 50 GKAA COc1ccccc1CCNCc1cc2ccc(F)cc2nc1-c1ccsc1 23338573 JLHAEMOXSVBUDJ-UHFFFAOYSA-N 392.499 5.443 0 50 GKAA c1ccc(COc2cc(-c3csc4ccccc34)cc3c2OCCNC3)nc1 299782436 FZIOXSPDOHLVBK-UHFFFAOYSA-N 388.492 5.024 0 50 GKAA Cc1ccc(C)c(OCc2nnc(C[C@@H](C)c3ccc(C(F)(F)F)cc3)o2)c1 1875343794 VAAIWRXIBJZABX-OAHLLOKOSA-N 390.405 5.630 0 50 GKAA C[C@H](Cc1ccccc1C(F)(F)F)OC(=O)c1nc2ccccc2cc1C1CC1 1875343926 YKDBGUVWSLRRFB-CQSZACIVSA-N 399.412 5.919 0 50 GKAA C[C@H]1CCN(C)c2ccccc2N1C(=O)c1ccc(Cl)cc1C(F)(F)F 2325817633 IWJHDWWQASWGMV-LBPRGKRZSA-N 382.813 5.234 0 50 GKAA CCC(CC)[C@H](c1ccc(Cl)cc1)N(C)C(=O)[C@@H]1CC=Cc2ccccc21 2325817765 UQMVKAOYHGCVIU-DHIUTWEWSA-N 381.947 6.476 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCSc1ccc(Cl)cc1 2165573 IXURACSOUBAJOS-UHFFFAOYSA-N 376.692 5.988 0 50 GKAA CC(C)(C)[C@@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1 2275665 UEAGJAYIKACJKS-CQSZACIVSA-N 384.570 5.320 0 50 GKAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)COc1cc(C)ccc1C(C)C 2832936 FQXVOCKWTHUWRN-QGZVFWFLSA-N 398.572 5.524 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)c1sc2cccc(Cl)c2c1Cl 2833075 NOUONNOLJDXFDB-UHFFFAOYSA-N 390.213 6.479 0 50 GKAA CCOc1cc(CNC2CCCCC2)c(Br)cc1OC1CCCC1 2845923 YRVFGTVHYORVKA-UHFFFAOYSA-N 396.369 5.592 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)c1ccccc1OC 4866074 HKJVXAYMDUGIOW-PLKPRKFZSA-N 387.523 5.385 0 50 GKAA C[C@@H](NC(=O)/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4902265 WWRFYCMQYLBFNL-MMVUMSBSSA-N 388.349 5.183 0 50 GKAA CC[C@@]1(C)C[C@@](CCNCc2ccc(F)cc2)(c2ccccc2OC)CCO1 4951128 JNPXRELHFXVHQB-ZEQRLZLVSA-N 385.523 5.231 0 50 GKAA CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 5902130 XRHKPKNWGVPGCT-LLVKDONJSA-N 396.478 5.752 0 50 GKAA CCc1ccccc1NC(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 6395213 JQEDJEURRZXWQN-UHFFFAOYSA-N 387.870 5.765 0 50 GKAA Cc1c(C=O)[nH]c(C2=CC3=C[C@H](c4[nH]c(C=O)c(C)c4C)CC[C@H]3CC2)c1C 25759862 UJBRPXAXOXUXLF-ZWKOTPCHSA-N 376.500 5.499 0 50 GKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(O)o1 137703538 IJBXQWBQSIRVMP-IBGZPJMESA-N 381.428 5.151 0 50 GKAA COc1cccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)c1 245309150 BQZXWJRDLQVAOO-GGAORHGYSA-N 390.870 5.591 0 50 GKAA CCCCN(Cc1ccncc1)C(=O)N[C@@H](C)c1ccccc1C(F)(F)F 426701604 MOUGIKQSANVQCK-HNNXBMFYSA-N 379.426 5.173 0 50 GKAA CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 1857741752 VWKJCCARGYKAHQ-ADKACRFTSA-N 382.592 5.690 0 50 GKAA CC(C)C(c1ccc(COC(=O)c2ccc(CN3CCCCC3)o2)cn1)C(C)C 1875357189 WJNDQLCBAXCNLH-UHFFFAOYSA-N 398.547 5.413 0 50 GKAA CC1(C)CCC(c2csc(NC(=O)[C@H]3CCCN3C3CCCC3)n2)CC1 1875357207 XDIYODOIXGYMLE-GOSISDBHSA-N 375.582 5.172 0 50 GKAA COc1ccc(CCCC(=O)Nc2ccc(Br)cc2C(C)C)cc1 685627 VQCZWXRQSZKSMM-UHFFFAOYSA-N 390.321 5.543 0 50 GKAA O=C(Oc1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1-c1ccncc1 1109303 NOVKISNZTSQBHN-UHFFFAOYSA-N 391.430 5.307 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1112150 OZXYMXDJTMGOSC-UHFFFAOYSA-N 397.714 5.952 0 50 GKAA Cc1nc(N2CCC(Cc3ccccc3)CC2)c2cc(-c3ccccc3)sc2n1 2679195 WKXPXJGRUZTOEB-UHFFFAOYSA-N 399.563 6.126 0 50 GKAA CCCCCCC(=O)N[C@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3147789 GKHLUIWFRMLQLO-INIZCTEOSA-N 379.759 5.498 0 50 GKAA COc1cccc2c1O[C@H](c1cccs1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 6248792 LXQMFEZSORFATG-DYESRHJHSA-N 396.899 5.652 0 50 GKAA COC(=O)c1ccc(Nc2nc(-c3ccccc3Cl)nc3ccccc23)cc1 9331266 FSAFGGKEWOIGIY-UHFFFAOYSA-N 389.842 5.480 0 50 GKAA Cc1ccccc1-c1ccccc1C(=O)N1CCC(CO)(Cc2ccccc2)CC1 12373789 HYSNEOKHEZUCKH-UHFFFAOYSA-N 399.534 5.119 0 50 GKAA CCCN(Cc1nc(-c2ccc(OC)c3ccccc23)oc1C)C[C@@H]1CCCO1 12465130 DICIFEOBPLMBEF-SFHVURJKSA-N 394.515 5.203 0 50 GKAA Cc1ccc(Sc2sc(C)nc2S(=O)(=O)c2ccc(C)cc2)cc1 1857800331 ANYJQBRPSLDPSH-UHFFFAOYSA-N 375.540 5.052 0 50 GKAA c1ccc(-c2nc(C3CC3)sc2-c2nnc(-c3ccc4c(c3)OCO4)o2)cc1 2325722905 IBFMGPNWGNVNQC-UHFFFAOYSA-N 389.436 5.133 0 50 GKAA Cc1cc(F)ccc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 648969 XVAYSSIYDVBHHF-UHFFFAOYSA-N 396.372 5.034 0 50 GKAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1 724660 BUTDFMXSIIRYLU-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 1189212 FECFLGIDZTUYIH-OQLLNIDSSA-N 375.424 5.148 0 50 GKAA CCc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCC2 1213138 MVCVHBGKQYVUFU-UHFFFAOYSA-N 384.545 5.426 0 50 GKAA Cc1cc(CNC(=O)CC(c2ccccc2)c2ccccc2)c2ccccc2n1 1426796 CKZBZYJDONCJNG-UHFFFAOYSA-N 380.491 5.382 0 50 GKAA CCCC(c1cc(C)cc(C(C)(C)C)c1O)c1cc(C)cc(C(C)(C)C)c1O 2170768 WYIHUDNDPCJCJL-UHFFFAOYSA-N 382.588 7.242 0 50 GKAA CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cccc(C)c1 2446890 UDTAEJUVUHFZDP-UHFFFAOYSA-N 378.328 5.873 0 50 GKAA CCCCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OCC 2875772 LFSUQRGDEOBPOS-UHFFFAOYSA-N 381.394 5.535 0 50 GKAA c1ccc2sc(Cc3ccc(Cc4nc5ccccc5s4)s3)nc2c1 2994106 JPHOWWQQQHFOJA-UHFFFAOYSA-N 378.547 6.149 0 50 GKAA Cc1ccc(C(=O)[C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 4309661 POAOKVLBUMZPNR-WIOPSUGQSA-N 382.463 5.056 0 50 GKAA aggregator CCOc1cc(C=O)cc(Br)c1OCc1cccc2ccccc12 4342720 RKAKPLHQPGPCRW-UHFFFAOYSA-N 385.257 5.393 0 50 GKAA Clc1ccccc1[C@]1(n2ccnc2)c2ccccc2CSc2sccc21 4529094 VWDROSGRURFAOC-OAQYLSRUSA-N 394.952 6.044 0 50 GKAA O=[S@@](c1ccccc1)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 4533191 PWHSAHSCUGZTCX-XTEPFMGCSA-N 382.528 6.368 0 50 GKAA Cc1ccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)cc1 4542704 FXUXDIQSAOFDMF-UHFFFAOYSA-N 384.273 5.589 0 50 GKAA CC1=C(CCN2CCC(CCC(=O)NCc3cccnc3)CC2)C(C)(C)CCC1 12303729 NUAWPIGFRFZYAU-UHFFFAOYSA-N 397.607 5.107 0 50 GKAA CC(C)(C)c1cc(-n2c(-c3ccco3)nc3ccccc32)cc(C(C)(C)C)c1O 12381563 VXKMOMDKYSYVTH-UHFFFAOYSA-N 388.511 6.586 0 50 GKAA Cc1ccc(NC(=S)Nc2nn(Cc3ccccc3)cc2Cl)cc1Cl 13329417 GRDLHWMELYHWRF-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1cccc(Cl)c1)N2 101453316 NBAJKPYUEOYRKT-BVSLBCMMSA-N 375.855 5.509 0 50 GKAA Cc1cccc(C(C)(C)C(=O)N2CCCc3sc(Br)cc3C2)c1 2325825105 DQGABQXTXOBMJU-UHFFFAOYSA-N 392.362 5.072 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(C)c(Cl)c2)sc2c1CCCC2 637465 MEAHBXHGQRRQLG-UHFFFAOYSA-N 377.893 5.018 0 50 GKAA COC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)c1cccs1 667826 OTUGYTDVFZELGZ-UHFFFAOYSA-N 393.489 5.669 0 50 GKAA Cc1ccc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 954155 CKCADGFWQYMKKB-UHFFFAOYSA-N 378.424 5.379 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccc(C)c(Cl)c2)o1 1158330 ZOJFAVWTRMATPZ-UHFFFAOYSA-N 376.239 5.823 0 50 GKAA CC(C)Oc1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1167724 YGYUQMGSTMGQMB-UHFFFAOYSA-N 391.311 5.764 0 50 GKAA CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1cccc(C(F)(F)F)c1 1386413 XDOCAESVBCUMAH-UHFFFAOYSA-N 388.345 5.131 0 50 GKAA O=C(Nc1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2)cc1)c1ccco1 1430073 QPZUSZKUZPNHFV-UHFFFAOYSA-N 397.356 5.403 0 50 GKAA CC(C)CC(=O)N[C@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl 2666989 DHFGSLWTLDEOHE-LBPRGKRZSA-N 392.541 5.264 0 50 GKAA CC(C)OC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCC2 2761516 AHDJLEWAKKIAFR-UHFFFAOYSA-N 378.881 5.099 0 50 GKAA CCOC(=O)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1Cl 3623218 AUAZKIISLWVWOB-IBGZPJMESA-N 387.907 5.062 0 50 GKAA COc1ccc(-c2nc(-c3cccc4ccccc34)c(-c3ccccc3)[nH]2)cc1 3876280 FAWMKEKKMMKLBF-UHFFFAOYSA-N 376.459 6.573 0 50 GKAA FC(F)(F)c1cccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)c1 4747457 ZSCCAQFRTCVVOB-WOOPDLCSSA-N 392.424 6.726 0 50 GKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 4853931 ZTBVZQBHQWLJDJ-NZQKXSOJSA-N 388.854 5.093 0 50 GKAA C[C@H](c1ncc(C(F)(F)F)cc1Cl)c1n[nH]c(=S)n1-c1ccccc1 5721079 ILDUWYMUVCLNOM-SECBINFHSA-N 384.814 5.149 0 50 GKAA CCCCOC(=O)c1c(N)n([C@@H](C)CCCC(C)C)c2nc3ccccc3nc12 6042681 CZWUOGTVLZPDCK-INIZCTEOSA-N 396.535 5.511 0 50 GKAA O=C(Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1)Nc1ccccc1F 8914414 ZATBNPLSNIGZJH-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA Cc1cccc2c1N(Cc1ccoc1)CC[C@H](c1ccc3c(c1)OCO3)S2 12218553 UQPCLFABCSJJSQ-HXUWFJFHSA-N 379.481 5.560 0 50 GKAA CC(C)COc1cccc(CN(C(=O)/C=C/c2ccccc2Cl)C2CC2)c1 14996939 AZCQVGPIYTVRFP-JLHYYAGUSA-N 383.919 5.579 0 50 GKAA Cc1ccccc1COc1c(Cl)cc(/C=C/C(=O)O)cc1Br 226340798 ZRCDHMAFFXAMLT-VOTSOKGWSA-N 381.653 5.088 0 50 GKAA CC[C@@H]1C[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1C(C)=O 252007930 QBDHHZLEIBPNSS-VQEHKSCWSA-N 386.576 5.722 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255206971 DNVPQKQSNYMLRS-GTJXICOESA-N 396.659 7.331 0 50 GKAA Cc1nc2ccc3nc(NC(=O)N4Cc5ccccc5[C@@H]4C)sc3c2s1 1875327884 OJNYGEOLLUIWAX-JTQLQIEISA-N 380.498 5.323 0 50 GKAA O=C(N[C@H]1CC[C@H](c2ccccc2F)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866470 MGMSJYVLZTXSNM-CAMMJAKZSA-N 386.898 5.361 0 50 GKAA Cc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)[C@H]2CCCCC2=O)cc1 624344 IARYZFYJKFMXML-WOJBJXKFSA-N 399.328 5.873 0 50 GKAA CCOc1ccc(NC(=S)N[C@H](Cc2ccccc2)c2ccccc2)cc1 640433 DTTHRUFYGCMDQT-JOCHJYFZSA-N 376.525 5.356 0 50 GKAA O=C(OCc1ccccc1)Sc1nnc(-c2ccc(Cl)cc2Cl)o1 850226 RUKWERBMIVBTCH-UHFFFAOYSA-N 381.240 5.472 0 50 GKAA Cc1cc(C)c(C(=O)Nc2cccc(C(=O)Nc3ccccc3Cl)c2)c(C)c1 1214376 GYDKGNQOLRMWBT-UHFFFAOYSA-N 392.886 5.770 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(-c2nc3cccnc3o2)cc1 1216804 KYIDFLIUWDPNOO-UHFFFAOYSA-N 395.418 5.061 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cccc(OC)c2)sc(C)c1-c1ccccc1 2862169 DLHLMBRLSNKEFG-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA Cc1ccccc1CSc1nnc(NC(=O)c2oc3ccccc3c2C)s1 2870547 GSGYQTGOUHJOGC-UHFFFAOYSA-N 395.509 5.446 0 50 GKAA C[C@@H](c1ccco1)N(C(=O)c1sc2ccccc2c1Cl)c1ccccn1 4134889 MNIQJOXXAVZJTK-ZDUSSCGKSA-N 382.872 5.951 0 50 GKAA CC[C@]1(C)C[C@@H]([C@@H](CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1 4815158 CWHCPPKINMQAJH-ZKMPZPQNSA-N 383.551 5.993 0 50 GKAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Cl 9109539 WJPWKFFILUSSKI-UHFFFAOYSA-N 393.295 5.768 0 50 GKAA O=C(NCCc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 13320432 GVAFYDPGEYSUJM-UHFFFAOYSA-N 377.193 5.376 0 50 GKAA C[C@@H](NC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl 13329903 CXMGLVPBPVPVRY-SECBINFHSA-N 388.092 5.639 0 50 GKAA CCCCc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1 13331270 HKPDHFJGFUEIKL-UHFFFAOYSA-N 394.494 5.674 0 50 GKAA Cc1ccc(C)c(Oc2coc3cc(OCCc4ccccc4)ccc3c2=O)c1 948941 GJRAJYGJQQYBPG-UHFFFAOYSA-N 386.447 5.824 0 50 GKAA CCOc1cccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)c1 989983 XQDAMJCPMOWQJF-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCCC3)c1 1104433 BIVVIDRZCHOYCU-UHFFFAOYSA-N 380.469 5.033 0 50 GKAA COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1 1154905 LAPIFNRGJPLMSF-UHFFFAOYSA-N 392.432 5.058 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 1207646 UORPSQJRYWIVFD-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA COc1ccc(-c2c(C)c3c(n2C)[C@@H](c2ccccc2)Oc2ccccc2-3)cc1 2157736 FAKMXFKPKGIGNS-AREMUKBSSA-N 381.475 6.158 0 50 GKAA c1ccc(C2=C(CN3CCCCC3)[C@@H](c3ccccc3)c3ccccc3O2)cc1 2478675 GWYDJCJGEAPHBM-SANMLTNESA-N 381.519 6.108 0 50 GKAA CCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccccc1-2 2912187 LTIVTGJEFRJVGB-QMTMVMCOSA-N 382.533 5.164 0 50 GKAA Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c2c1CC(C)(C)O2 4054692 QKALXCXKQHDMJM-UHFFFAOYSA-N 381.328 5.824 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1 5116129 CVLCPKHDPHBMJS-UHFFFAOYSA-N 391.858 5.209 0 50 GKAA O=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4ccc(F)cc4)c3c2[nH]1 5491278 NDYXNTSJCWSSKB-UHFFFAOYSA-N 394.452 5.378 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCC4(C=Cc5ccccc54)CC3)ccc21 23279623 DJJUGAGBNLLTTH-UHFFFAOYSA-N 392.546 6.375 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN(C)Cc1ccc2nccnc2c1 67561497 BIMONUSTZUDRLP-UHFFFAOYSA-N 394.478 5.378 0 50 GKAA CC1=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]2C1 100819542 ZHPHBZCWGGOMDX-FCHUYYIVSA-N 389.495 5.622 0 50 GKAA C[C@]12CC[C@@H](O)C[C@@H]1C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12 257350492 XUOUHDBVBHWSFC-HYJAXJMASA-N 396.571 5.616 0 50 GKAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)CC(c1ccccc1)c1ccccc1)C2 1704298410 JLEWGNPBJJERBZ-NOZRDPDXSA-N 377.528 5.016 0 50 GKAA CCSc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)CCCC3)on1 1857800667 PFTGDYYAMASFHC-UHFFFAOYSA-N 378.497 5.585 0 50 GKAA CC[C@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1 2088617642 QDQBCDLRUZIZSB-BIAGXBKMSA-N 390.436 7.098 0 50 GKAA OC1(C(F)(F)F)CCC(Nc2ncnc3sc(-c4ccccc4)cc23)CC1 2325743787 ZKUKPVXSFMMLEV-UHFFFAOYSA-N 393.434 5.006 0 50 GKAA O=C(COc1ccc(Cl)cc1)Oc1ccc(Br)c2ccccc12 673884 AVOQFFCUSIZCAE-UHFFFAOYSA-N 391.648 5.240 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 753301 DZQPCFUAFVAKRH-UHFFFAOYSA-N 376.637 5.104 0 50 GKAA O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2Sc2ccccc21 856945 NSKJWVGJAAZWIS-UHFFFAOYSA-N 389.505 5.485 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)oc2c1 989547 QZWQBSWKLNEYCN-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)Cc4ccccc4)c3)oc2c1 1216521 KBCKIPBNQYJEHI-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(Cc2ccc(Cl)cc2)s1 1310441 PLSNSQNHTHPLDZ-UHFFFAOYSA-N 379.272 5.080 0 50 GKAA CC(C)CC(=O)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2666959 DRODYZOYVTXNNJ-GFCCVEGCSA-N 392.541 5.264 0 50 GKAA Cc1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)c(Br)c1 2818609 UZMSLDGMDCGNHC-UHFFFAOYSA-N 394.312 5.918 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc(Cl)c(Cl)c1 2852927 OBVMHKRQXUOQJM-UHFFFAOYSA-N 383.344 6.108 0 50 GKAA O=C(Nc1ccc(Br)cn1)c1ccc(-c2cccc(Cl)c2)o1 2981878 GRWLQFXKDZSRNX-UHFFFAOYSA-N 377.625 5.010 0 50 GKAA CC[C@H](C)c1ccccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2988915 AZHSDNJJLBRMCO-MBSDFSHPSA-N 375.537 6.672 0 50 GKAA CC(C)(c1ccccc1)c1ccc(OCCCn2cnc3ccccc3c2=O)cc1 3003266 BVMPDAUJSRHPAK-UHFFFAOYSA-N 398.506 5.192 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)C24CC5CC(CC(C5)C2)C4)[C@@H]3CCC1 4168806 ILYSXAFKWBDVRW-DHUDBDOYSA-N 388.555 5.386 0 50 GKAA O=C(c1ccccc1)N1CCC(N(CCc2ccccc2)Cc2ccccc2)CC1 4744047 DBUYAPLCVJLLPS-UHFFFAOYSA-N 398.550 5.036 0 50 GKAA CCN(CC)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 4819075 OLTBKYGMSRBBRN-UHFFFAOYSA-N 393.534 6.676 0 50 GKAA CC(C)[n+]1c(-c2ccccc2)cc(-c2ccccc2)c2c1-c1ccccc1CC2 5285144 AFKNQSVBRRIXNE-UHFFFAOYSA-N 376.523 6.655 0 50 GKAA Fc1ccc(NC(=S)Nc2nn(Cc3ccccc3)cc2Cl)cc1Cl 13330486 CFAQYKRMHYVZFS-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20603230 YDLDNYZAVGJYLI-UHFFFAOYSA-N 379.819 5.047 0 50 GKAA CCCCn1ccnc1[C@@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1 95531072 UAXNPTSNOBNSKU-GOSISDBHSA-N 379.504 5.066 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)c2c(c1)[C@@H](C)CCN2 2325843059 RZQSRDCHUDJJFR-KRWDZBQOSA-N 399.494 5.419 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3ccccc3o2)c1 989597 AIBQFACZWFGVJN-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA aggregator O=C(Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1)c1cccs1 1049591 YUYPXLHBBNBXTF-UHFFFAOYSA-N 381.840 5.427 0 50 GKAA O=C1OC(c2ccco2)=N/C1=C/c1cccc(OCc2cccc3ccccc23)c1 1120933 CHUQKTNXIVKSFW-PXLXIMEGSA-N 395.414 5.356 0 50 GKAA COc1cc2c(-c3ccccc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC 1211332 NJTNUZXAQSGUGD-UHFFFAOYSA-N 395.462 5.566 0 50 GKAA O=C(CSc1cc(Cl)ccc1Cl)Nc1ccccc1Br 1213325 FGUAJPBJZZKVNN-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA O=C(CSc1ccccn1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 1240870 ZNHNHEGXRUUWTL-UHFFFAOYSA-N 387.464 5.134 0 50 GKAA O=C(c1ccc(Br)cc1)c1cnc(-c2ccc(Cl)cc2)s1 1395901 ZUFFYJSDVRICLA-UHFFFAOYSA-N 378.678 5.457 0 50 GKAA Cc1c(Cl)cccc1NC(=O)CSCC(=O)Nc1ccc2ccccc2c1 2862601 DWEJNSHAKOMQNE-UHFFFAOYSA-N 398.915 5.112 0 50 GKAA CN1/C(=C\C=C\C2=[N+](C)C(C)(C)Cc3ccccc32)c2ccccc2CC1(C)C 2908727 PDVNNVWXXXLOEI-UHFFFAOYSA-N 385.575 5.317 0 50 GKAA O[C@H](CNCc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4159410 PNHFCVLKJMHHPH-GOSISDBHSA-N 399.321 5.252 0 50 GKAA CCOc1ccccc1-n1sc2c(c1=S)-c1cccc(OC)c1NC2(C)C 4593263 DUIRVJSILHWMRK-UHFFFAOYSA-N 398.553 6.003 0 50 GKAA Cc1c(-c2ccccc2)nc2ccc(Cl)cc2c1C(=O)NCc1cccs1 5048305 BBERXFKILUDNRC-UHFFFAOYSA-N 392.911 5.855 0 50 GKAA CC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(Cl)cc2Cl)C1 5976652 QDVVAQXXBAOJQL-SNVBAGLBSA-N 397.371 6.040 0 50 GKAA Fc1ccccc1Cn1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)n1 13330441 LRVVXTUITWFVEB-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)CCC(=O)Nc2ccc([C@H](C)CC)cc2)cc1 16246963 CVZNMRXFAOXKFD-HDICACEKSA-N 380.532 6.071 0 50 GKAA COc1ccccc1CC(=O)c1cn(CCC2CCCCC2)c2ccccc12 64857689 BSQFBMXCQIKYNI-UHFFFAOYSA-N 375.512 6.046 0 50 GKAA in-vitro Cc1cc(C)c(C(O)=C(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1 101016186 TXCAHPBHBKXCAS-UHFFFAOYSA-N 398.590 7.937 0 50 GKAA Cc1cc(C)c2nc(C3CC3)cc(C(=O)N(CC(F)(F)F)c3ccccn3)c2c1 170656659 QBNCTGNVPQOWBX-UHFFFAOYSA-N 399.416 5.333 0 50 GKAA CC(=O)Nc1cccc(CNCc2ccc(-c3cccc(C(F)(F)F)c3)o2)c1 180903855 FDOIJEHRXHAJIX-UHFFFAOYSA-N 388.389 5.214 0 50 GKAA COc1ccccc1[C@@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 253398121 BYEVAPIRKYERLE-IBGZPJMESA-N 382.463 5.172 0 50 GKAA biogenic COc1ccccc1C[C@H](C)Cc1nnc(COc2ccc(C(C)(C)C)cc2)o1 1875343500 LFBBNCJHVONHTJ-KRWDZBQOSA-N 394.515 5.376 0 50 GKAA CC(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(C)=O)cc3)c2)cc1 639455 NWOLWTNLKLLJKU-UHFFFAOYSA-N 376.412 5.188 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1 657360 GNUCALOSSOZNKP-SECBINFHSA-N 393.097 5.384 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)cc1 695854 XVTDBNAGIBZCET-UHFFFAOYSA-N 379.268 5.419 0 50 GKAA CCOc1ccccc1-c1csc(NC(=O)c2ccc(Cl)cc2Cl)n1 937367 JJDYVGCPVZXZHX-UHFFFAOYSA-N 393.295 5.768 0 50 GKAA O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(/C=C/c2ccccc2)cc1 998339 MHLCGJHVKBYZSC-ZHACJKMWSA-N 385.492 5.464 0 50 GKAA O=C(COc1cccc2cccnc12)N1c2ccccc2CCc2ccccc21 1097282 BJGFWJAVKXCYPM-UHFFFAOYSA-N 380.447 5.077 0 50 GKAA Cc1ccc2oc(-c3cc(NC(=O)c4cccc5ccccc45)ccc3O)nc2c1 1210533 WKTIWVHAHVWFGJ-UHFFFAOYSA-N 394.430 5.914 0 50 GKAA Cc1cc(C)n(C(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)n1 2089001 MKKLELHPQYEBAW-UHFFFAOYSA-N 383.495 5.701 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1ccccc1 2122074 NFWKMZYEKRHPAV-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA O=C(Oc1c(Cc2ccccc2)c(=O)oc2ccccc12)c1ccccc1Cl 2400358 DLHMBABUDGIIEG-UHFFFAOYSA-N 390.822 5.256 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Br)o1 4670472 CXICGKUFZJCPJI-UHFFFAOYSA-N 383.201 5.103 0 50 GKAA Cc1ccc(-c2nc(CN3CCC[C@@H](c4nc5ccccc5o4)C3)c(C)o2)s1 67855778 PKODVQFPDXXFOH-MRXNPFEDSA-N 393.512 5.541 0 50 GKAA COc1cc(Cl)c(C(=O)Nc2nc(-c3ccccc3C)cs2)cc1OC 153709900 FMVKTNYIZZDPGC-UHFFFAOYSA-N 388.876 5.041 0 50 GKAA O=S1(=O)[C@@]23CCCCCCCC=CCCCCCCC[C@@]1(CCCC2)CC3 1501069304 IZTQUULRPBKURG-PSWAGMNNSA-N 394.665 7.278 0 50 GKAA Cc1oc2cc(Br)c(OC(=O)C(C)(C)C)cc2c1C(=O)OC(C)C 623952 SQCKSFQUNYQKDN-UHFFFAOYSA-N 397.265 5.020 0 50 GKAA biogenic Cc1ccc(NC(=O)N[C@H](C)CC(C)C)cc1NC(=O)N[C@H](C)CC(C)C 640956 PUUVKKSHOHVANY-IAGOWNOFSA-N 376.545 5.107 0 50 GKAA CCOc1ccc([C@@H](C)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 649043 YQEQOWRSZPMGKG-LLVKDONJSA-N 394.323 6.098 0 50 GKAA O=C(NCCc1cccc(Cl)c1)[C@H](Sc1ccccc1)c1ccccc1 668799 YXMDQGDCWCECET-OAQYLSRUSA-N 381.928 5.532 0 50 GKAA Nc1c(C(=O)N(c2ccccc2)c2ccccc2)sc2nc3c(cc12)CCC3 689557 MZMWFAUTSVBEBH-UHFFFAOYSA-N 385.492 5.346 0 50 GKAA Cc1ccc(-c2nc(=S)c3c(n2CCc2ccccc2)CC(C)(C)OC3)cc1 1050738 IXVGUOGKLZCCOT-UHFFFAOYSA-N 390.552 5.682 0 50 GKAA Cc1cccc(C)c1OCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 1175842 DNUSMMNYPARQDS-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA Clc1ccc(CSc2nnc(SCc3ccccc3)s2)c(Cl)c1 1821168 XPZQGZBIYMLGNV-UHFFFAOYSA-N 399.393 6.430 0 50 GKAA O=C(CCSc1ccc(Br)cc1)c1ccc(Cl)c(Cl)c1 2519797 ZJUIVMHKLXJIHX-UHFFFAOYSA-N 390.129 6.121 0 50 GKAA CCOC(=O)c1c(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc2c1CCC2 2749032 XODUHLVXRKEDAM-UHFFFAOYSA-N 399.299 5.364 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1ccccc1F 2841610 DCRWXYAEOOVVQG-UHFFFAOYSA-N 397.471 5.600 0 50 GKAA O=C(CCCC(Cl)(Cl)Cl)Nc1cc(Cl)c(Cl)cc1Cl 3131088 MCCVZZFBFHZHDA-UHFFFAOYSA-N 383.917 6.126 0 50 GKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCc1ccccc1 4725180 YCHQEGJNDQAUEZ-SSZFMOIBSA-N 397.453 5.008 0 50 GKAA FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2[C@@H]2C[C@H]2c2ccccc2)c1 5593947 ZYUXKGDCCODIMB-QWHCGFSZSA-N 395.837 5.499 0 50 GKAA O=c1c2c3c(sc2[nH]c(=S)n1-c1ccccc1)CC1(CCCCC1)CC3 8769823 UFJSXIFPIHISBP-UHFFFAOYSA-N 382.554 5.549 0 50 GKAA CC1(C(=O)N2CCC[C@H](C(=O)c3cccc(C(F)(F)F)c3)C2)CCCCC1 11933264 WNEMWIULIRBSAT-INIZCTEOSA-N 381.438 5.097 0 50 GKAA Cc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN23)cc1 13151810 POAOKVLBUMZPNR-DHLKQENFSA-N 382.463 5.056 0 50 GKAA aggregator CSc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(F)cc3)C2)cc1 15003820 RZYVGFWEPYTLIZ-SFHVURJKSA-N 381.520 5.317 0 50 GKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(CC)cc3)=NN12 25582073 URTQTUCJQNJLTB-CTNGQTDRSA-N 399.332 5.681 0 50 GKAA O=C(Nc1ccc2c(c1)CCNC2)c1ccccc1-c1ccc(C(F)(F)F)cc1 40830132 XOYOWXXIKWPXFC-UHFFFAOYSA-N 396.412 5.270 0 50 GKAA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@H]1O 253534533 NYSCCTYGRPAGRC-RHPHCQTASA-N 382.592 5.690 0 50 GKAA CC(C)[C@H](C)/C=C\[C@H](C)[C@@H]1CCC2=C3C=C[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 257347459 IESQYBPJTJOIEI-XYFMWUGJSA-N 378.644 7.970 0 50 GKAA CC(C)C(=O)c1ccc(-c2cccc(C(=O)N3CCC(F)(F)CC3)c2)s1 426374246 NRHXDLRCMFIUMM-UHFFFAOYSA-N 377.456 5.125 0 50 GKAA Cc1ccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 626740 JIBZEAFLCBSEIL-GOSISDBHSA-N 399.321 5.883 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1Br 674487 SKUVAIHXASDBJI-UHFFFAOYSA-N 381.273 5.753 0 50 GKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)C(C)(C)C 1115861 WYVKSYJOMOKNPC-OAHLLOKOSA-N 390.321 5.044 0 50 GKAA CCOc1cc(C=O)cc(Br)c1OCc1ccc2ccccc2c1 1178680 AWJUUQFJCNIADT-UHFFFAOYSA-N 385.257 5.393 0 50 GKAA CCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)cc3Cl)c(Cl)cc12 1806212 VOVUSPOMJDNSTP-UHFFFAOYSA-N 397.641 5.535 0 50 GKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Nc3ccc(F)cc3)c2c1 2111447 DZRJVIBCOYTQCR-UHFFFAOYSA-N 398.481 6.725 0 50 GKAA Cc1ccc(COC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)cc1 2141640 LCZLJHBBKNGIGU-UHFFFAOYSA-N 398.500 6.619 0 50 GKAA Cc1ccccc1-n1c(S)nnc1-c1cc(-c2ccccc2)nc2ccccc12 2330357 YSUGHXUAPHIIKO-UHFFFAOYSA-N 394.503 5.747 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1 2879359 CLEIHUANZDSVQG-UHFFFAOYSA-N 390.508 5.498 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc([C@H](C)CC)cc2)cc1 2984238 MDZGQKLYLIBYSZ-MRXNPFEDSA-N 384.545 5.506 0 50 GKAA O=C(CSc1nc2ccccc2o1)Nc1cc(Cl)c(Cl)cc1Cl 6238076 MONHBHSJCLGYOB-UHFFFAOYSA-N 387.675 5.519 0 50 GKAA Fc1cccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c1F 19635610 IJCIJYGWMXGSKW-CQSZACIVSA-N 389.396 5.013 0 50 GKAA COc1ccc(F)c(-c2nc(CN3CCc4c(Cl)cccc4C3)c(C)o2)c1 20905501 RCABCAGIKDFPGJ-UHFFFAOYSA-N 386.854 5.009 0 50 GKAA O=C(Oc1ccc2ccncc2c1)c1cn(CC2CCCCC2)c2ccccc12 95803976 KBKSDHBJEYHUNZ-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro CCC[C@H](N[C@H]1COc2cc(F)cc(F)c21)c1ccc(Oc2ccccc2)cc1 2325822137 FPZDTBBJXJWPKY-VXKWHMMOSA-N 395.449 6.322 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3)c3ccccc3n2)cc1OC 680063 CZKHBVYSWSVWJG-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA O=C(Nc1ccc(-c2noc(-c3cccc(Cl)c3)n2)cc1)c1cccs1 1085577 MVBRYNIJRJOXRU-UHFFFAOYSA-N 381.844 5.371 0 50 GKAA CC(C)c1ccc([C@@H]2C[C@H](c3ccc(Br)cc3)Nc3ncnn32)cc1 1128856 CJHBYQHSQFDMDI-MOPGFXCFSA-N 397.320 5.310 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCC1=CCCCC1 1200237 RYGBOFLTOCXNPO-UHFFFAOYSA-N 379.287 5.577 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Br)cc1 1408496 RSRRJNFMJCTKNT-UHFFFAOYSA-N 393.712 5.345 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@@H](C(C)(C)CC)C2 2091329 LOIICXBUZIWBKN-MRXNPFEDSA-N 399.556 5.718 0 50 GKAA CCCCc1ccccc1NC(=O)c1ccc(Cn2nc(C)c(Cl)c2C)o1 2091369 XVHHMJNAAFVNBT-UHFFFAOYSA-N 385.895 5.390 0 50 GKAA Brc1ccccc1N1C[C@@H](c2ccccc2)C(c2cccs2)=N1 4021907 AGNKCSRZROVWNS-HNNXBMFYSA-N 383.314 5.519 0 50 GKAA CCOc1ccc(NC(=O)Nc2cnn(Cc3cccc4ccccc34)c2)cc1 17078852 SAOLNHDCQFCUBG-UHFFFAOYSA-N 386.455 5.127 0 50 GKAA O=C(c1cccc2ccccc12)c1cn(CCC[C@@H](O)CF)c2ccccc12 71746302 HTFNNXALSQKDIS-GOSISDBHSA-N 375.443 5.136 0 50 GKAA in-vitro CCSc1ccccc1NC(=O)N1CCC[C@H]1c1nc2ccc(F)cc2[nH]1 96180011 GEBRHHUACFSAMF-KRWDZBQOSA-N 384.480 5.183 0 50 GKAA C[S@](=O)Cc1ccc(Cl)c(NCc2ncc(-c3cccc(Cl)c3)o2)c1 117332123 LOXKBBOGNCFVIO-RUZDIDTESA-N 395.311 5.139 0 50 GKAA CCC12C[C@@H]3C[C@@H](C1)CC(NC(=O)NC14C[C@H]5C[C@H](CC(CC)(C5)C1)C4)(C3)C2 222184507 NUHYNNDRVZGICW-CVWCAFGUSA-N 384.608 5.784 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4CC(C)C)[C@@H](c3ccccc3)C2=C1O 409415329 AYCAXLKAOFJQJT-JOCHJYFZSA-N 399.494 5.147 0 50 GKAA COc1ccc([C@H]2C[C@@H]2CC(=O)Nc2n[nH]c(C)c2-c2cccc(Cl)c2)cc1 1857530234 YTZGBBBBHZVFKT-VQIMIIECSA-N 395.890 5.179 0 50 GKAA Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)cc1Br 1875324712 JXSINTUZQBZMHE-UHFFFAOYSA-N 397.334 5.265 0 50 GKAA C[C@@H]1CCCN(C(=O)c2ccc(COc3ccc(Cl)cc3Cl)cc2)C1 671983 FPWUNRHULGHBOE-CQSZACIVSA-N 378.299 5.445 0 50 GKAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1sc2ccccc2c1Cl 1070211 ZELYAGLBHZGJPS-UHFFFAOYSA-N 399.299 5.474 0 50 GKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)C1CCCCC1 1107305 RGYJCGCNANSQHA-UHFFFAOYSA-N 387.501 5.119 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(N2CCCC2)c(Cl)c1 1146251 CUWFEXNJLWIJHN-UHFFFAOYSA-N 380.875 5.354 0 50 GKAA CCCN(CCC)c1nc(C)nc2c1sc1nc3c(cc12)COC(C)(C)C3 2294103 CJGLAUDBGAFEDM-UHFFFAOYSA-N 384.549 5.026 0 50 GKAA CCC(CC)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1 2734485 WXBAFMRKYYTXGG-UHFFFAOYSA-N 379.485 5.318 0 50 GKAA CCCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(F)cc2)C1=O 2815215 YDDFKEHVRRWZEB-UYRXBGFRSA-N 385.460 5.241 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)cc1)c1cccc(OCc2ccccc2)c1 2972326 RJRCLAZHTHJDQP-UHFFFAOYSA-N 386.495 5.508 0 50 GKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)cc1 2994862 USOSYHSKVROYJZ-UHFFFAOYSA-N 381.328 5.418 0 50 GKAA CCOc1ccc(NC(=O)CSc2nc(C)c(Cc3ccccc3)s2)cc1 4384912 KEYVVDVQRRJBJY-UHFFFAOYSA-N 398.553 5.172 0 50 GKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4910515 CMKSJKSSOKXEBI-MNQCNDSGSA-N 399.918 5.625 0 50 GKAA Cc1cc(C)c(NC(=O)[C@@H]2CCCCN2C23CC4CC(CC(C4)C2)C3)c(C)c1 4990160 MQBHDIRQAAYOCS-UQQXROCHSA-N 380.576 5.374 0 50 GKAA Cc1c(CCC(=O)N2CCCCC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12 5235697 ZZCRDBHSEARUTN-UHFFFAOYSA-N 395.499 5.090 0 50 GKAA CCOc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 6048679 INIPQXRBSIXCMO-URXFXBBRSA-N 388.442 5.467 0 50 GKAA Brc1ccc(C2=NN=C(c3ccccc3)c3ccccc3N2)cc1 7018152 HHGLCKXRWKDDQI-UHFFFAOYSA-N 376.257 5.074 0 50 GKAA Cc1cccc([C@@H](Sc2ccccc2N)[C@@H]2COc3ccccc3C2=O)c1 45027546 GKJOSTZAAOWRNL-WZONZLPQSA-N 375.493 5.302 0 50 GKAA Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 643055 LEZWWPYKPKIXLL-SFHVURJKSA-N 381.690 5.801 0 50 GKAA aggregator,biogenic,fda O=C(c1ccco1)N(Cc1ccccc1)[C@@H](Cc1ccccc1)c1cccs1 757993 LXXGGYCGFQWPDH-NRFANRHFSA-N 387.504 5.968 0 50 GKAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1039032 IQQISIGFRZAAAI-UHFFFAOYSA-N 398.720 5.183 0 50 GKAA Cc1ccc(OCC(=O)Nc2cccc(Cl)c2Cl)c(Br)c1 1216912 CBBJBVOSYXKDEB-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA O=C(Nc1cccc2ccccc12)C(=O)c1c(-c2ccccc2)cc2ccccn12 1774846 VCMVHBHMGOMKBX-UHFFFAOYSA-N 390.442 5.581 0 50 GKAA COC(=O)c1ccccc1Nc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)n1 2030826 MKYXTBDWDBVEGX-UHFFFAOYSA-N 395.462 5.649 0 50 GKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)c1 4715863 XZRJSZJWPKTUTQ-PXNSSMCTSA-N 385.250 5.829 0 50 GKAA COc1cccc2ccc(/C=C/c3cc(Br)ccc3OC(C)=O)nc12 4998340 BQSHMPZBHOZWED-JXMROGBWSA-N 398.256 5.102 0 50 GKAA CC(C)c1nc2cc(C(=O)N3CCC[C@H](COc4ccccc4F)C3)ccc2o1 14949301 UNDVRAXDOFQTRZ-INIZCTEOSA-N 396.462 5.022 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 25553193 LJNASASDNLCNOS-HNZDXMCXSA-N 394.643 7.395 0 50 GKAA CC[C@@]1(CCCCCCCCCCCCCCC(=O)O)OCC(C)(C)N1[O] 100028473 RPAZYIOIDZRJOO-QFIPXVFZSA-N 384.581 6.095 0 50 GKAA in-vitro CCN(Cc1ccc2[nH]ccc2c1)C(=O)Nc1ccc(OC)c(OC(C)C)c1 242346984 ZKUJIBUVXWJZKV-UHFFFAOYSA-N 381.476 5.018 0 50 GKAA O=C(N[C@@H]1CCC[C@H](c2ccc(Cl)cc2)C1)c1cc(O)nc2ccccc12 1875341262 MWQGJOGSOIHMLN-DOTOQJQBSA-N 380.875 5.050 0 50 GKAA CC(C)CN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)N(CC(C)C)CC(C)C 622203 GPFAWYFTCKIPRA-SZPZYZBQSA-N 394.644 5.074 0 50 GKAA O=C(Nc1cccc2cccnc12)c1cccc2c(Br)cccc12 1065237 WXTLINQDRAIICK-UHFFFAOYSA-N 377.241 5.403 0 50 GKAA CCOC(=O)c1ccccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 1217502 QBHQUAXBTCDQBQ-OAQYLSRUSA-N 391.492 5.335 0 50 GKAA Cc1ccc2sc(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1 1908401 ITKXNPMLQNKRBX-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA CC(=O)Nc1cccc(-c2csc(Nc3ccc(Cl)c(Cl)c3)n2)c1 2861861 XNWGXYIAAMUJHS-UHFFFAOYSA-N 378.284 5.819 0 50 GKAA Oc1ccc([C@]23CCCC[C@H]2C2(CCCCC2)c2ccc(O)cc2O3)c(O)c1 3009586 OHUKSGHHFLUFPB-LADGPHEKSA-N 380.484 5.483 0 50 GKAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CC[C@@H](C2CCCCC2)C1 11664361 AHFXHYQLLAZAMB-GOSISDBHSA-N 379.529 5.105 0 50 GKAA Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@@H](C)Nc3ccccc32)cc1 12437077 MBPXMMDTCJXAEM-WZONZLPQSA-N 392.524 5.136 0 50 GKAA COC(=O)c1cccc(-c2ccc(NC(=O)OCc3ccccc3)cc2)c1F 85210202 SWFHSVRZULQPEA-UHFFFAOYSA-N 379.387 5.028 0 50 GKAA in-vitro CCSc1ccccc1NC(=O)N1CCC[C@@H]1c1nc2ccc(F)cc2[nH]1 96180010 GEBRHHUACFSAMF-QGZVFWFLSA-N 384.480 5.183 0 50 GKAA CCCC(=O)Nc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1 263639940 PEGJAZADMZMDKM-UHFFFAOYSA-N 381.785 5.412 0 50 GKAA CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)cc1Cl 2325705605 MWBROLSGCVGJOE-UHFFFAOYSA-N 393.097 5.338 0 50 GKAA O=c1oc2c(Cl)cc(Cl)cc2cc1-c1nc(-c2cccs2)cs1 652882 XBSLOWLSEIILOJ-UHFFFAOYSA-N 380.277 5.952 0 50 GKAA O=C1C[C@@H](c2cccs2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 727904 UXPSNFVRSPUFBT-SFHVURJKSA-N 388.517 6.156 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)c(Br)c1 826233 VZCNBVNAAUUXQT-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CC[C@@H](Sc1nc2ccc(N)cc2s1)C(=O)Nc1ccc(Cl)cc1 1111989 QZKYWRCMOWLQEM-CQSZACIVSA-N 377.922 5.041 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccccc1NC(=O)C1CCCCC1 1141211 VULKPKSAGRKXDW-UHFFFAOYSA-N 390.405 5.477 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1C(F)(F)F 2877634 OVARVPVRLOAWLQ-UHFFFAOYSA-N 377.790 5.370 0 50 GKAA CC(C)c1cc(NC(=O)N(c2ccccc2)c2ccccc2)cc(C(C)C)c1O 2878995 JMFPGKMWCDQHSV-UHFFFAOYSA-N 388.511 7.009 0 50 GKAA CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)Cc2ccccc2)c(C(C)(C)C)c1 2904536 GUJHSCYXQCGTFF-UHFFFAOYSA-N 379.588 6.760 0 50 GKAA Cc1ccc(C)c(CN2CCC(CNC(=O)Nc3cccc(Cl)c3C)CC2)c1 6819334 BYTYTAJKQMBGNK-UHFFFAOYSA-N 399.966 5.299 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H]5C[C@]4(CO5)[C@H]3CC[C@@]21C 118915751 CAFQTADKAGPOOJ-ZIGALQMKSA-N 386.664 7.487 0 50 GKAA C[C@@H]1[C@@H]2C[C@H]([C@@H]3SC(=C4S[C@H]5[C@@H]6C[C@H]([C@@H](C)[C@H]6C)[C@H]5S4)S[C@H]23)[C@@H]1C 253592145 XCJRLKAOGYBSEJ-GDSAXOJGSA-N 396.712 6.391 0 50 GKAA COC1=Cc2ccc3c(c2CC1)CC[C@@]1(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@H]31 257348598 HGMNCWQJFNALQH-WBTHMLSXSA-N 394.643 7.775 0 50 GKAA O=C(Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1)c1ccccc1 263639675 DCUXVAVIZWAICE-UHFFFAOYSA-N 383.782 5.130 0 50 GKAA O=C(CC1CCC(c2ccccc2)CC1)Nc1ccccc1Oc1ccccn1 1875335993 ONXCSCWQLTXQOV-UHFFFAOYSA-N 386.495 6.177 0 50 GKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(Cl)cc1Cl 722913 DJEITZHLQXZPTN-UHFFFAOYSA-N 397.265 5.288 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccc(C(C)=O)cc3)c3ccccc3n2)cc1 826038 LUTVZRNWZATVPR-UHFFFAOYSA-N 396.446 5.365 0 50 GKAA COC(=O)c1ccc(Oc2ncnc3sc(C)c(-c4ccccc4)c23)cc1 947678 XPTUJLPQZMSAMQ-UHFFFAOYSA-N 376.437 5.246 0 50 GKAA COc1c(Cl)cc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1Cl 1121185 AHUDPIYYCUAWJM-UHFFFAOYSA-N 378.299 5.097 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3csc(-c4ccccc4)n3)c2)cc1 1206108 BSHKFHCACASOPM-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccccc1 2250364 SGKRSEJXFICULY-ZAFHEYGESA-N 381.519 6.221 0 50 GKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)NCCSc1ccc(Cl)cc1 2979226 IMCIWGGRSLLYMS-LBPRGKRZSA-N 386.369 5.383 0 50 GKAA c1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 4811701 NJHHGLDTMGJTMC-AHWVRZQESA-N 376.459 6.082 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 16944627 SFQNSJDPYBEEOG-UHFFFAOYSA-N 389.842 6.306 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757697 LJNASASDNLCNOS-DYZKWEPQSA-N 394.643 7.395 0 50 GKAA CSc1ccc2cc(CN3CCC[C@H](O)C3)c(-c3ccc(Cl)cc3)nc2c1 72472837 YGVQORYUCPEQIG-IBGZPJMESA-N 398.959 5.234 0 50 GKAA COc1cc(CNc2ccc(C(=O)N3CCCC[C@@H]3C)cc2)ccc1OC(C)C 170615601 FNEKAHLHJMSJAS-SFHVURJKSA-N 396.531 5.109 0 50 GKAA COc1ccccc1Oc1ccc2c(c1)C(=O)N(c1cc(Cl)ccc1C)C2=O 1120604 IFCZQRBZFCWCGR-UHFFFAOYSA-N 393.826 5.250 0 50 GKAA COc1ccc(NC(=O)c2ccc(CSc3ccccc3)cc2)cc1Cl 1174640 WBXLHVRENIBRBH-UHFFFAOYSA-N 383.900 5.893 0 50 GKAA O=c1oc2ccc(Br)cc2cc1-c1cn2c(n1)sc1ccccc12 1184491 DASFNWDDBXIKDM-UHFFFAOYSA-N 397.253 5.085 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 2274092 UKADWZQIZVRQRZ-UHFFFAOYSA-N 393.097 6.098 0 50 GKAA CCOc1cc2oc(C(F)(F)F)c(-c3ccc(F)cc3)c(=O)c2cc1CC 2581660 SYVNULJUGRQANZ-UHFFFAOYSA-N 380.337 5.579 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)/C(Cl)=C\c1ccccc1 2921491 XTWOTDWAQWFBEW-CPNJWEJPSA-N 396.273 5.789 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2982457 SAVSOEAPULGFJQ-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA CC(C)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 4113799 HVYWMOMLDIMFJA-PAMFVNDTSA-N 386.664 7.389 0 50 GKAA biogenic,in-man CCCC(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 5950949 GAKPKQQGUWUBPA-UHFFFAOYSA-N 382.847 5.591 0 50 GKAA O=C(Nc1ccccc1OC[C@@H]1CCCO1)c1sc2ccccc2c1Cl 10155788 GTSQYVZYFHOPAC-ZDUSSCGKSA-N 387.888 5.365 0 50 GKAA COc1ccc(N[C@@H]2CCCN(C(=O)c3cccc(-c4ccccc4)c3)C2)cc1 11820556 ASYFIBDVMIBSQV-HSZRJFAPSA-N 386.495 5.079 0 50 GKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1)O2 12193803 SHPRLFUDWZRGQW-IFMALSPDSA-N 395.289 6.236 0 50 GKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H]1CCCN(C2CCSCC2)C1 12385873 OCUVRPXZFSUWNZ-LJQANCHMSA-N 383.532 5.283 0 50 GKAA C[C@@H](NC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccncc1 16603161 WMPOXNSDQFGBQG-SECBINFHSA-N 395.709 5.203 0 50 GKAA CC(C)Oc1ccc(COc2ccc([C@H](C)C(=O)O)cc2Cl)cc1Cl 45068602 XBPWSJHHYNLTNF-LBPRGKRZSA-N 383.271 5.548 0 50 GKAA Cc1cccc2cc(CN3CCC[C@@H]3c3ccccn3)c(-c3cccs3)nc12 72430572 IRVXWPYQTNHSGF-OAQYLSRUSA-N 385.536 6.004 0 50 GKAA CC(C)c1ccc([C@H]2CC(=O)c3cc4c(-c5ccccc5)nc(N)n4nc3C2)cc1 169681379 UENROUVBEUBQEK-LJQANCHMSA-N 396.494 5.015 0 50 GKAA Cc1ccc(/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)o1 253500715 MFWNSDZRXMNLKW-DWYZETJMSA-N 382.544 5.266 0 50 GKAA biogenic CC(C)COc1cccc(-c2cc(C(=O)Nc3ccon3)c3ccccc3n2)c1 1002567 YAMBOUCIEFSIGE-UHFFFAOYSA-N 387.439 5.177 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc(CSCc2ccccc2)cc1 1173946 VKFBVHJEAUIPFB-UHFFFAOYSA-N 397.927 6.034 0 50 GKAA Clc1ccc(OCCOCCOc2ccc(Cl)cc2Cl)c(Cl)c1 2173258 MKNRBGOGSOUBJY-UHFFFAOYSA-N 396.097 5.775 0 50 GKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1 2835997 ARSVLBYNYWQBNS-UHFFFAOYSA-N 383.563 6.410 0 50 GKAA COc1cccc(OC)c1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2848548 ZBXHQQFJEASMLN-UHFFFAOYSA-N 383.831 5.402 0 50 GKAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1 3876078 UOACKFBJUYNSLK-XRKIENNPSA-N 396.571 6.131 0 50 GKAA world Clc1ccc(Oc2cccc(CN3CCCC[C@@H]3c3cccnc3)c2)cc1 22023237 JAAOSCFGMDDFRQ-HSZRJFAPSA-N 378.903 6.255 0 50 GKAA Cc1ccc(NC(=O)c2cccc(Cl)c2)c(NC(=O)c2cccc(Cl)c2)c1 669078 DCORWAJCCMRLSV-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA C[C@@H]1CCc2c(sc3ncnc(SCC(=O)c4ccc(Cl)cc4)c23)C1 952368 AJBWKBBSQOCZNH-LLVKDONJSA-N 388.945 5.445 0 50 GKAA COc1ccccc1C(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1C 1212405 VWYSJDWTNCDVER-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CC1=C(O[C@H](C)C(=O)c2ccc(Cl)cc2)C(C)(C)[C@@H](c2ccccc2)OC1=O 1438463 ZHEPZPAGKCQMNN-QVKFZJNVSA-N 398.886 5.526 0 50 GKAA Cc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)c(C)c1 2796545 NHMIQFGWLHJLTP-UHFFFAOYSA-N 390.270 5.096 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(Cl)c1N1CCCC1 2871987 NEQKIENJERCMKA-UHFFFAOYSA-N 381.328 5.324 0 50 GKAA Cc1ccc(C(=O)C[C@H](Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1 4593268 OQFHJHRFDYXGEB-NRFANRHFSA-N 399.412 6.320 0 50 GKAA FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4cccnc4)n3)cc2)nc1 4710490 UUMVFRDNDDSUBR-UHFFFAOYSA-N 384.317 5.005 0 50 GKAA Cc1ccc2nc([C@@H]3CCCN3C(=O)c3ccc4oc(C(C)C)nc4c3)[nH]c2c1 12307367 DQDUDXUPZAUYOJ-IBGZPJMESA-N 388.471 5.113 0 50 GKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)[C@H](C)c1nccs1 14968402 KXXKFMZKGIFQOW-MRXNPFEDSA-N 389.524 5.967 0 50 GKAA CCN(CC)CCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl 33825366 PLUTVIOAWOUWNM-UHFFFAOYSA-N 395.330 5.544 0 50 GKAA Cc1cc(C(=O)Nc2cnc(C(C)(C)C)nc2)c(C)n1[C@H](C)c1ccccc1 170594200 TUWAQQFEWBTZCH-MRXNPFEDSA-N 376.504 5.054 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2C(F)(F)F)c(F)c1)[C@H]1CCCOC1 170620723 NUHQGQFIRXNOGD-LBPRGKRZSA-N 383.341 5.002 0 50 GKAA Brc1ccc(-c2csc(-c3ccc(-c4ccccc4)cc3)n2)cc1 219036668 ZMMOZGMRGAOROV-UHFFFAOYSA-N 392.321 6.907 0 50 GKAA CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)/C=C\C(=O)O[C@@H]1C[C@@]3(C)CC[C@@H]1C3(C)C)C2 252695344 YPIKPWSXZOTIDY-NKEMMMBNSA-N 388.548 5.059 0 50 GKAA COc1ccccc1-c1cnnc(Nc2ccc(OCC(C)(C)Cl)cc2)c1 952876375 OJCGPAZTJCFQLW-UHFFFAOYSA-N 383.879 5.292 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(-c2nc3ncccc3o2)cc1 677400 SUHLAXBXYXWVJS-LFYBBSHMSA-N 375.815 5.195 0 50 GKAA CC(=O)Nc1cccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1 1180608 VQURJULEQOADGL-OAQYLSRUSA-N 376.481 5.117 0 50 GKAA Oc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)nc3ccccc23)cc1 1773019 CEGNZJJJPNYPLU-UHFFFAOYSA-N 382.250 6.053 0 50 GKAA CCCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1 2969866 DEZZGJOFIVLFAT-UHFFFAOYSA-N 383.831 5.419 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 2999357 LAAREVUJDJHRJF-UHFFFAOYSA-N 393.295 5.443 0 50 GKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1ccccc1)N(c1ccccc1)C3=O 5051001 DHBIQZMZJZHNTA-QFIPXVFZSA-N 381.431 5.160 0 50 GKAA Cc1nc(NC(=O)c2sc3ccccc3c2Cl)ccc1Br 13281372 VQVWCDKDKBXAOB-UHFFFAOYSA-N 381.682 5.273 0 50 GKAA FC(F)(F)c1ccccc1NC(=S)Nc1cccc(Br)c1 17076736 DOBQKBDKZNXYOF-UHFFFAOYSA-N 375.213 5.277 0 50 GKAA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N=C2O)c1 17179732 NHWNTGVVCVJWSW-WQRHYEAKSA-N 391.521 5.485 0 50 GKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)[C@@H](C)c1ccncn1 67643422 IYZRDABXKAETTP-KRWDZBQOSA-N 384.483 5.300 0 50 GKAA CCOC(=O)c1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1Cl 200629438 PAKZBAJMUDRXCC-UHFFFAOYSA-N 380.992 5.890 0 50 GKAA CCCC(=O)N[C@H](c1ccc(C)cc1)c1c(OC(C)=O)ccc2ccccc12 855818 XMPHDRPBFOKXBF-XMMPIXPASA-N 375.468 5.079 0 50 GKAA COC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 998693 DPUHNZIRPZRMBR-UHFFFAOYSA-N 396.446 5.249 0 50 GKAA O=C(NCCC1=CCCCC1)c1cc(-c2ccccc2Cl)nc2ccccc12 1199929 VETYHMYFDPSQOJ-UHFFFAOYSA-N 390.914 6.176 0 50 GKAA O=C(COc1ccccc1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 1216628 YQZRBXZANXBHHV-UHFFFAOYSA-N 394.883 5.634 0 50 GKAA CCC(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 1216642 HREZKOQHVZMLSO-UHFFFAOYSA-N 379.641 5.259 0 50 GKAA Cc1ccc(C(=O)N[C@@H](Nc2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1 2672799 IWEBQKLKSVFMPD-QGZVFWFLSA-N 385.722 5.150 0 50 GKAA O=C(Nc1cccc(Br)c1)[C@H](Sc1ccccc1)c1ccccc1 2950649 KLYBOTSYYBSPLG-LJQANCHMSA-N 398.325 5.921 0 50 GKAA Cc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1Br 5069382 WMTOGRZBWOWVFM-UHFFFAOYSA-N 393.331 5.098 0 50 GKAA NCCCCc1c(-c2cccnc2)[nH]c2ccc(C34CC5CC(CC(C5)C3)C4)cc12 6392342 KTBYYQWRZQVOHZ-UHFFFAOYSA-N 399.582 5.979 0 50 GKAA CC(C)(C)CC(=O)N1CCC[C@@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12432817 LFKCVARIWBOARU-LJQANCHMSA-N 396.506 5.106 0 50 GKAA COc1ccc(-c2nc(CN3CC[C@H](c4ccccc4F)C3)c(C)o2)cc1C 19794528 AMYMYIFVKLJKAL-SFHVURJKSA-N 380.463 5.096 0 50 GKAA Cc1ccc([C@]23CCCC[C@@H]2C2(CCCCC2)c2ccc(C)cc2O3)c(O)c1 71769608 ANLZZJOGEVHUGL-AOYPEHQESA-N 376.540 6.689 0 50 GKAA Fc1cccc(-c2c[nH]nc2C2CCN(Cc3ccc4occc4c3)CC2)c1 77386740 BUJGQSHJUHIRJE-UHFFFAOYSA-N 375.447 5.342 0 50 GKAA CC(C)C[C@H](C(=O)Nc1nc(-c2c[nH]c3ccccc23)cs1)n1cccc1 253395662 ANBPZFMFJVBSTL-LJQANCHMSA-N 378.501 5.319 0 50 GKAA O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1 2325814557 COUGPWQMAYMVGH-UHFFFAOYSA-N 392.568 5.838 0 50 GKAA COc1ccccc1-c1nnc(-c2sc3cc(Cl)ccc3c2Cl)o1 623569 COONIYPFPAOYGV-UHFFFAOYSA-N 377.252 5.934 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 706252 LBGLWEVYSPWIMR-UHFFFAOYSA-N 377.447 5.564 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1 989808 HNOJWMBYMNCWJL-UHFFFAOYSA-N 380.875 5.843 0 50 GKAA Cc1c(C(=O)Nc2ccc(OC(F)F)cc2)oc2ccc(Br)cc12 1051704 FWASDISCSNQPDE-UHFFFAOYSA-N 396.187 5.357 0 50 GKAA CCOc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 1119469 CUSHYQBJLIDDFA-UHFFFAOYSA-N 399.537 5.178 0 50 GKAA CCc1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)cc1 1122542 RFKVJDMXASQJPD-UHFFFAOYSA-N 377.827 5.495 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)c1cc2ccccc2o1 1219059 MQMTUEABPIIMLF-UHFFFAOYSA-N 388.810 6.147 0 50 GKAA O=c1oc2cc(OCc3c(F)cccc3Cl)c(Cl)cc2c2c1CCC2 1797581 IMYFUYWZDCXKAB-UHFFFAOYSA-N 379.214 5.307 0 50 GKAA Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl 2521545 RMPWIIKNWPVWNG-UHFFFAOYSA-N 395.327 7.927 0 50 GKAA biogenic CC(=O)c1ccc(NC(=O)c2cccc(COc3cccc(Cl)c3)c2)cc1 2763828 DVDRXCZTKSQSRA-UHFFFAOYSA-N 379.843 5.374 0 50 GKAA Cc1ccccc1NC(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 2861497 RJKGUTQFTYMCDV-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA CC(C)CCn1c(SCc2ccc(F)cc2Cl)nc2ccsc2c1=O 2925089 MBMIIXSDRAGVMA-UHFFFAOYSA-N 396.940 5.589 0 50 GKAA Cc1c(Cl)cccc1NC(=O)[C@]1(C)CC2c3ccccc3C1c1ccccc12 2976864 UDCKKXDXSPPEGK-BNVTUTKDSA-N 387.910 6.274 0 50 GKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4309672 BDLCHTBVAQIDHY-RXVVDRJESA-N 380.900 5.952 0 50 GKAA Cc1cc2c(cc1C)[n+](Cc1ccc(C(F)(F)F)cc1)cn2Cc1ccccc1 4542229 ZSUUFQBOBPRAME-UHFFFAOYSA-N 395.448 5.661 0 50 GKAA C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4912170 NERFKCFNRRSNBD-LXXRFIIISA-N 379.500 5.266 0 50 GKAA Cc1ccccc1-c1cccc(CN2CCC[C@H](CCC(=O)N3CCCC3)C2)c1 11880096 GHWQLZZSSGYMQX-JOCHJYFZSA-N 390.571 5.277 0 50 GKAA C[C@@H](CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)NCc1ccccc1 33895254 KSLAABIUMTXJJJ-INIZCTEOSA-N 393.433 5.157 0 50 GKAA Cc1cc(Cl)c(S(=O)(=O)Nc2ccccc2-c2ccccc2)c(C)c1O 2325817110 KQBMORKKEJHTIA-UHFFFAOYSA-N 387.888 5.130 0 50 GKAA O=C(Nc1cccc2ncccc12)c1cccc2c(Br)cccc12 1065236 RDMMSUYWPOQRMZ-UHFFFAOYSA-N 377.241 5.403 0 50 GKAA O=C(NCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 1161125 FACXETSZKJMRGO-UHFFFAOYSA-N 395.418 5.080 0 50 GKAA O=C(Nc1ccccc1N1CCCC1)c1sc2cc(Cl)ccc2c1Cl 1432964 OEJAIGWEFOKRBZ-UHFFFAOYSA-N 391.323 6.061 0 50 GKAA COc1ccc(CSc2nnc(SCc3cc(C)ccc3C)s2)cc1 1820124 MQJZAUHSISYBOD-UHFFFAOYSA-N 388.583 5.748 0 50 GKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC2 4211541 LWJDNZZGGMIUDM-UHFFFAOYSA-N 390.508 5.304 0 50 GKAA Cn1c(/C=C(/OC(=O)c2ccc(F)cc2)c2ccc(F)cc2)nc2ccccc21 4418806 SBKMTBNACNYRHF-KGENOOAVSA-N 390.389 5.207 0 50 GKAA CCCOc1ccccc1NC(=O)O[C@@H]1CCCCC[C@@H]1CN1CCCCC1 4566650 RSJGVQZYRUTBQS-TZIWHRDSSA-N 388.552 5.459 0 50 GKAA O=C(N/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1)c1ccccc1F 4755587 GIRAYNBKCRRZEY-DEDYPNTBSA-N 391.833 5.284 0 50 GKAA COc1ccc(-c2c(C)sc3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 5313471 VATACMVLXMIHTQ-UHFFFAOYSA-N 396.515 6.714 0 50 GKAA COCc1ccc(CN2CC[C@@H](c3cccc(F)c3)Sc3ccccc32)o1 12152291 YHXMDNMZBLRROU-NRFANRHFSA-N 383.488 5.809 0 50 GKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 13616627 ACNOLDSTSIOOBL-XLIONFOSSA-N 384.863 5.783 0 50 GKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1ccncc1 20149582 PNGSZPMPNJDNBD-RUZDIDTESA-N 383.495 5.109 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc32)cc1 20604682 FCUGGXXNIPYTIO-UHFFFAOYSA-N 397.400 5.732 0 50 GKAA CN1CCCC[C@@H](n2cc(C(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)C1 95705071 HSCSEKGAOWTVDH-FMSQDJPCSA-N 390.571 5.697 0 50 GKAA in-vitro CC(=O)OC1=CC[C@@H]2[C@H](CC[C@]3(C)[C@H](OC(=O)c4ccccc4)CC[C@H]23)[C@@H]1C 257349664 PZMNGIFIOIFHAJ-XAVVVYIVSA-N 382.500 5.141 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CC[C@H](C)C2 951579 GBDOEAGXAUNMDL-LBPRGKRZSA-N 383.469 5.048 0 50 GKAA COc1cc(NC(=O)/C(=C/c2ccccc2)c2ccccc2)c(OC)cc1Cl 1129576 RGAQNKFGSNEKKO-QGOAFFKASA-N 393.870 5.537 0 50 GKAA COc1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1Cl 1161481 AGOZLPBJWMWKHT-UHFFFAOYSA-N 395.069 5.326 0 50 GKAA CCc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 1165918 SYKSDIMYSZNTHN-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA CN(C)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c2ccccc12 1179228 YWKCRIPUJNAKJO-UHFFFAOYSA-N 389.282 5.230 0 50 GKAA CCCCOc1ccccc1NC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1 1787283 XEMHMZFGRSKOEJ-MRXNPFEDSA-N 375.896 5.542 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 2138667 CSEHROVTTXYLHC-UHFFFAOYSA-N 380.469 5.042 0 50 GKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c(OC)c1 2296194 QPJPVLQOQCFPLQ-NRFANRHFSA-N 394.858 5.128 0 50 GKAA O=C(O)c1c(Sc2ccc(Cl)cc2)c(-c2ccccc2)nc2ccccc12 2576531 XRMHHPBUOZINSS-UHFFFAOYSA-N 391.879 6.405 0 50 GKAA COC(=O)c1c(NC(=O)c2sc3cc(C)ccc3c2Cl)sc(C)c1C 2736415 YDFQUIYQSXWGNR-UHFFFAOYSA-N 393.917 5.580 0 50 GKAA O=C(Nc1ccc2c(c1)CCC2)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867758 INGVQGZSHAUTKY-UHFFFAOYSA-N 399.881 5.691 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@@H](c2ccccc2)C1(Cl)Cl 2976644 PUZVWJPDHDZZNT-ZIAGYGMSSA-N 375.082 5.519 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1Cl 2999190 HMGQFXRGNVRRND-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)NCCC12CC3CC(CC(C3)C1)C2 4577667 MERYWBVZYVAWIV-UHFFFAOYSA-N 398.934 5.640 0 50 GKAA COc1cc2c(cc1NC(=S)Nc1cccc(C(C)=O)c1)oc1ccccc12 5041818 ZNDPXRGRDFBIBO-UHFFFAOYSA-N 390.464 5.606 0 50 GKAA CSc1ccc(-c2nc(CN3CCC(c4ccncc4)CC3)c(C)o2)cc1 11667980 VHZDVUVRLZMBJL-UHFFFAOYSA-N 379.529 5.147 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3nc(C4CCCCC4)cs3)no2)cc1 17078302 FEHVBPIJBWUZRT-UHFFFAOYSA-N 383.473 5.107 0 50 GKAA c1ccc(CN[C@H](c2ccccc2)[C@H](NCc2ccccc2)c2ccccc2)cc1 19365876 QEUWNGJNPLRKLR-VSGBNLITSA-N 392.546 6.049 0 50 GKAA Cc1cccc(OC[C@H]2CCCN(Cc3nc(-c4ccsc4)oc3C)C2)c1 20916846 QRTGOAHQJXNXEJ-SFHVURJKSA-N 382.529 5.311 0 50 GKAA Cc1cc(N2CCC(C)CC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799148 DAWLRWUQOWOEQY-UHFFFAOYSA-N 392.400 5.099 0 50 GKAA CC(C)C[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25582316 HEJHROXTSAOEQC-UYAOXDASSA-N 375.299 5.909 0 50 GKAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)cn1 245240979 VWKJCCARGYKAHQ-WRSBKAIXSA-N 382.592 5.690 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC=CC[C@]4(C)[C@@H]3CC[C@@]12C 257349382 NTMARSABAVXUOZ-OBSPVGEUSA-N 386.664 7.389 0 50 GKAA COc1ccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 622190 QVQZWPVERHIVNL-UHFFFAOYSA-N 386.447 5.280 0 50 GKAA biogenic S=C(c1cn(CCOc2ccccc2Cl)c2ccccc12)N1CCCC1 1154151 YTGIELSZVUHCGJ-UHFFFAOYSA-N 384.932 5.145 0 50 GKAA COc1ccc(CCNC(=O)N2c3ccccc3Sc3ccccc32)cc1 1251932 HEVHPZQKXQRGSB-UHFFFAOYSA-N 376.481 5.250 0 50 GKAA CCOc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1 2284684 DURZYRKPUIBFOO-UHFFFAOYSA-N 377.469 5.046 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)Nc1ccc(F)cc1 2786119 YFYJCCVEWAJSGS-UHFFFAOYSA-N 398.437 5.412 0 50 GKAA CCCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 2934240 XYUKFNFSTSNOSY-UHFFFAOYSA-N 388.467 5.370 0 50 GKAA COc1ccccc1OCCCCOc1cc(C)c(Br)cc1C 2985155 JTCQPGHLATZNDY-UHFFFAOYSA-N 379.294 5.313 0 50 GKAA O[C@@H](CNCc1ccccc1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 4159409 PNHFCVLKJMHHPH-SFHVURJKSA-N 399.321 5.252 0 50 GKAA Cc1ccc(F)cc1NC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 5048805 QAYFOBNAXNIQRT-UHFFFAOYSA-N 390.845 6.255 0 50 GKAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 229845702 QTRIGFJYNKGEIO-ROXDYWFKSA-N 389.514 5.761 0 50 GKAA C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 257348294 DCQBOIHKCBTVFH-KMRLNFSDSA-N 397.647 5.943 0 50 GKAA CC[C@@H](C)NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 673151 IBWHYPHMSVNPHX-CYBMUJFWSA-N 383.289 5.193 0 50 GKAA Cc1nc(Oc2ccc3ccc(=O)oc3c2)c2c3c(sc2n1)CCCCC3 723916 KKLCUFVTHIMVEB-UHFFFAOYSA-N 378.453 5.167 0 50 GKAA CC(=O)N1c2ccccc2-c2c(sn(-c3ccc(C)cc3)c2=S)C1(C)C 793985 YCNKQHYMRSKVMS-UHFFFAOYSA-N 380.538 5.845 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(N(C)C)cc3)c2C)cc1 995193 SNMHZBXVOFHYKK-UHFFFAOYSA-N 395.506 5.837 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1 1115356 RAFHSRSMDZVATB-CCEZHUSRSA-N 388.467 5.309 0 50 GKAA O=C(Nc1cccc2ccccc12)c1ccc(-c2cccc(Cl)c2Cl)o1 1153750 IBGYYOZJJCDZNL-UHFFFAOYSA-N 382.246 6.659 0 50 GKAA O=C(Nc1ccc2ccccc2c1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1176872 BGEVBJRKVLCYIZ-UHFFFAOYSA-N 382.246 6.659 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(Br)cc1 1185093 IWQFEJISZCMMSC-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA O=C(C[C@@H](c1ccccc1)[C@H]1CCCCC1=O)c1ccc(Br)cc1 1195405 LHRYLAMXYHUNRE-MOPGFXCFSA-N 385.301 5.565 0 50 GKAA Cc1ccc(C)c(-c2cc(C(=O)N3CCc4ccccc4C3)c3ccccc3n2)c1 1460352 MPHJIYZBLLCYGC-UHFFFAOYSA-N 392.502 5.717 0 50 GKAA CCOc1cccc2cc(C(=O)N[C@H](C)c3ccc([C@@H](C)CC)cc3)c(=O)oc12 2111706 YYPUISLFWKMWIS-JKSUJKDBSA-N 393.483 5.196 0 50 GKAA CC(=O)c1cccc(NC(=O)Oc2ccc(C(C)(C)C)cc2Br)c1 3086136 KGCPQIFBFWYMJW-UHFFFAOYSA-N 390.277 5.560 0 50 GKAA S=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1 4883500 DFOXXGOFQFVBQJ-NRFANRHFSA-N 391.927 5.888 0 50 GKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc(C)c(C)c3)C2)c1 11872473 JGMAKPGHUFJSRG-QHCPKHFHSA-N 399.538 5.397 0 50 GKAA CC(=O)N1C2c3cc4ccccc4cc3C(c3cc4ccccc4cc32)[S@]1=O 43681912 HIABOOSIYBUBKB-ZWGPAORLSA-N 383.472 5.011 0 50 GKAA CC(C)(C)P1Cc2ccccc2[C@@H]1[C@H]1c2ccccc2CP1C(C)(C)C 60290780 HCBRTCFUVLYSKU-URFUVCHWSA-N 382.468 8.057 0 50 GKAA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)c1C 253503728 WNRWZRXSDMQPIJ-LRRNZPIISA-N 396.619 5.998 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 257347994 AHWOEMBXZXGDBQ-MNZUPQDOSA-N 396.659 7.619 0 50 GKAA Cc1cc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc(C)c1Cl 1776003849 CWPYRFHINKFTTM-QGZVFWFLSA-N 379.887 5.505 0 50 GKAA Fc1cccc(-c2ccc(Nc3cccc(OCCn4ccnc4)c3)nc2)c1F 2356149210 PJFLPBLCLLWXOQ-UHFFFAOYSA-N 392.409 5.046 0 50 GKAA COc1ccc(-c2cc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3n2)cc1 1117009 WLRHETKQDOFTPN-UHFFFAOYSA-N 383.373 5.399 0 50 GKAA CCN(CC)C(=O)c1cc(-c2cccc(Br)c2)nc2ccccc12 1200747 ZDRYDWPQAKMYKD-UHFFFAOYSA-N 383.289 5.146 0 50 GKAA CCc1cccc(C)c1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2310086 OGQMDLVGYUXHQF-UHFFFAOYSA-N 389.282 6.080 0 50 GKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 2970387 NBQIQUOAGABFEH-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2OC32CCCC2)cc1 4309595 QGGYNTCAGNGCGZ-LJQANCHMSA-N 397.316 5.571 0 50 GKAA Clc1ccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)cc1 4981092 MDAYHRJFNRIIQM-UHFFFAOYSA-N 392.930 5.241 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 6569094 GGCLNOIGPMGLDB-GYKMGIIDSA-N 384.648 7.597 0 50 GKAA biogenic,in-vitro O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(COc2ccccc2)s1 8770269 RABYNGJDWNSQEL-UHFFFAOYSA-N 395.271 5.068 0 50 GKAA CSc1ccc(CN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)cc1 11784592 RJHGIRMQXLHSIC-UHFFFAOYSA-N 377.557 5.102 0 50 GKAA CC(C)C[C@@H](O)C1CCN(C(=O)c2ccc3nc(C4CCCCC4)oc3c2)CC1 12304157 FJBLYSKCNLNUSE-OAQYLSRUSA-N 398.547 5.135 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccccc3CC)cc2)n1 72437030 HGSXLKISLRQEMF-UHFFFAOYSA-N 390.491 5.167 0 50 GKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cc(Cl)ncc1Cl 121777546 NCLBSLKQSJBXDJ-UHFFFAOYSA-N 386.210 5.042 0 50 GKAA Cc1cccc(C(=O)NNc2nc(-c3ccc(Cl)cc3)c3ccccc3n2)c1 170614175 LIICXGBINAKPQM-UHFFFAOYSA-N 388.858 5.016 0 50 GKAA C1=C(c2ccccc2)c2ccccc2[C@@H]2C=C(c3ccccc3)[C@@H]3CCCC[C@H]3[C@H]12 216352160 IUIOSELIDULZPF-PGKHYZQDSA-N 388.554 7.735 0 50 GKAA CC1=C[C@@H](C)[C@@]2(COC(=O)NC3CCCCC3)COC3(CCCC3)[C@H]1[C@H]2C 252694715 OUDFERJARZVAOL-RMEPHLEKSA-N 375.553 5.223 0 50 GKAA biogenic COC(=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 253609786 IMNIZYXAQQBADI-FRHUOJIMSA-N 388.592 5.516 0 50 GKAA CC(C)(C)C(=O)Nc1ccc(NC(=O)CCCc2cccs2)cc1Cl 828047862 NXGQVQJPQKUSBX-UHFFFAOYSA-N 378.925 5.348 0 50 GKAA O=C(Nc1ccc(Cl)cc1)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305859 KPDZDPYVXSEJQT-NVXWUHKLSA-N 382.813 5.817 0 50 GKAA O=C(Nc1ccc(Cl)cc1)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875305860 KPDZDPYVXSEJQT-RDJZCZTQSA-N 382.813 5.817 0 50 GKAA C[C@@H]1C[C@@H]1[C@H](NC(=O)c1cnoc1Cc1ccccc1)c1ccc(Cl)cc1 2325825629 XPMOSEOLXABSFQ-YMTYPPQLSA-N 380.875 5.046 0 50 GKAA CC[C@@H]1c2ccccc2CN1c1nc2ccccc2c(=NCc2ccccc2)[nH]1 2325866338 HTUMZCFCUFWOKB-HSZRJFAPSA-N 380.495 5.135 0 50 GKAA O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1 632004 SZZOPUFXBBUKHT-UHFFFAOYSA-N 379.843 5.734 0 50 GKAA C[C@@H](Cn1ccnc1)C(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 638726 SHHHPGCBAJDAIJ-AWEZNQCLSA-N 389.282 5.288 0 50 GKAA COc1cccc(COC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c1OC 641362 TYOCEIYPJRHTTP-UHFFFAOYSA-N 390.650 5.413 0 50 GKAA C[C@H](NC(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1 987705 BVUPPEKHPNFPLW-OXJNMPFZSA-N 379.887 5.445 0 50 GKAA Cn1c(Cc2cccc3ccccc23)nnc1SCc1cccc(Cl)c1 1129178 HVTYAEQSMDPFAL-UHFFFAOYSA-N 379.916 5.505 0 50 GKAA O=C(c1cccc2ccccc12)N1CCN(C2CCC(c3ccccc3)CC2)CC1 1203305 GUTAHEWRMFUMOW-UHFFFAOYSA-N 398.550 5.324 0 50 GKAA O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 1207396 LYGGKUVMLHABCF-UHFFFAOYSA-N 384.357 5.210 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N3C[C@H](C)C[C@@H](C)C3)cc(-c3ccccn3)nc12 1460613 XOHWSZBHBVTZGG-HUUCEWRRSA-N 393.918 5.377 0 50 GKAA Cc1cccc(Nc2nc(-c3ccccc3)c(Oc3ccc(Cl)cc3)s2)c1 2053335 UETLDUFUBBOEJM-UHFFFAOYSA-N 392.911 7.308 0 50 GKAA Brc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)s1 2187018 XCIHBXUZRBLEKV-UHFFFAOYSA-N 385.330 5.536 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(C)cc2Cl)sc2c1CCCC2 2878284 YODAVBQYXTZJIR-UHFFFAOYSA-N 377.893 5.018 0 50 GKAA C=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 3132613 JWCQJEMOTHGHHH-UHFFFAOYSA-N 382.506 7.778 0 50 GKAA CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C[C@@H](C)CC)cc2)cc1 4060382 PKXRAWJQFHZHSI-DOIQENQNSA-N 394.555 6.853 0 50 GKAA Cc1scc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c1-c1ccccc1 4651911 PVQDRBCDFDBNDO-UHFFFAOYSA-N 379.569 6.060 0 50 GKAA Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 4911118 FCTYOYVZUZDBRZ-CQSZACIVSA-N 385.891 5.379 0 50 GKAA C[C@@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 6522935 DHZKFJIOYVWIDE-HUUCEWRRSA-N 379.891 5.353 0 50 GKAA C[C@@H](NC(=O)Nc1cccc(Br)c1)c1ccc(Cl)cc1Cl 13329967 DZODKLHEUZPQJM-SECBINFHSA-N 388.092 5.639 0 50 GKAA OC1=C[C@]2(CCC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 100671139 BMWODHDUVUFOMY-CTNGQTDRSA-N 384.838 5.345 0 50 GKAA CN(Cc1cccc(C(F)(F)F)c1)C(=O)C1(Nc2ccccc2)CCCC1 1506410818 XWNVIXSRCCMXED-UHFFFAOYSA-N 376.422 5.089 0 50 GKAA CC(=O)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@]12C 1848443666 NYJPQNDSCIEILZ-XYIBQJDYSA-N 386.620 6.322 0 50 GKAA O=C([C@H]1C[C@@H]2CCC[C@@H]2C1)N1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1 2325817744 RXZJRVWGWDDLDM-DNGCBJQESA-N 379.931 5.792 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)NCC(C)(C)N1C[C@@H](C)C[C@H](C)C1 2325863112 WCBXOYWDHGWAFW-ROUUACIJSA-N 384.564 5.262 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(N2CCCCC2)c(Cl)c1 666708 DLCMDJZBGIJTKY-UHFFFAOYSA-N 379.287 5.001 0 50 GKAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccc1Br 671352 BJTDAJRQWMNNIP-UHFFFAOYSA-N 395.228 5.103 0 50 GKAA CC[C@@H](SC1=NCCS1)C(=O)N1c2ccccc2Sc2ccccc21 707671 BNTQUPHENWOUKA-OAHLLOKOSA-N 386.567 5.431 0 50 GKAA CCOc1cc([C@H]2CC(=O)Nc3ccc4ccccc4c32)c(Cl)cc1OC 804361 BRUMIKFXPAFTJP-MRXNPFEDSA-N 381.859 5.375 0 50 GKAA Cc1ccc(C)c(NC[C@H](O)CN2c3ccccc3Sc3ccccc32)c1 947999 FFGNHBLIMLKUCO-SFHVURJKSA-N 376.525 5.379 0 50 GKAA O=C1c2ccccc2C(=O)N1c1ccc(OCc2c(Cl)cccc2Cl)cc1 952285 UXLVWGOLVUHUHV-UHFFFAOYSA-N 398.245 5.373 0 50 GKAA O=C(Nc1ccccc1)c1ccccc1OCc1ccc(Br)cc1 1149041 KQKQLRBEUYNNBG-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1C 2081537 NLHBRWWKPWQKHU-UHFFFAOYSA-N 380.491 6.388 0 50 GKAA Clc1ccc(CSc2nnc(SC/C=C/c3ccccc3)s2)cc1 2865697 ONNBRPMLZWSUNN-QPJJXVBHSA-N 390.986 6.289 0 50 GKAA Cc1cccc(C(=O)N[C@H](Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 4831795 RZSHMCCURKFJNN-HNNXBMFYSA-N 392.113 5.187 0 50 GKAA Clc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2c2ccc(Cl)cc2)cc1 5379344 BDSMXLUZOSFQEI-GMAHTHKFSA-N 393.317 6.521 0 50 GKAA biogenic COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccccc4OC)nc32)cc1 20603718 NWBIPGFXMRHLIL-UHFFFAOYSA-N 395.409 5.351 0 50 GKAA CCOP(=O)(OCC)[C@@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C)C 55439791 BGCGCVNIFCOSJW-IBGZPJMESA-N 399.512 5.814 0 50 GKAA biogenic Cc1ncsc1CCn1cnc(-c2ccccc2)c1-c1cnn(C(C)C)c1 65526157 AVRDEBDKITWEHW-UHFFFAOYSA-N 377.517 5.002 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 101637218 JEKQPZGODPLINH-WSOYEBOPSA-N 375.487 5.515 0 50 GKAA CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)[C@@H]1CC3c4ccccc4C1c1ccccc13)C2 222286669 SPUVSTRSHLYWPN-SDPPTNNGSA-N 385.551 5.615 0 50 GKAA O=C(c1c(Cl)cccc1Cl)N1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1 263639610 ADRNKNURQCSXOY-YUMQZZPRSA-N 394.142 5.196 0 50 GKAA Cc1ccccc1CC(=O)Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1 1875303475 ACKQPIATWWAPSB-UHFFFAOYSA-N 378.284 5.002 0 50 GKAA Cc1cc2nc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)oc2cc1C 1185096 HSJBPQWVHJYICF-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)Oc3ccc4ccccc4c3)c2c1 2079381 GQPUSPHSUALYIR-UHFFFAOYSA-N 389.454 6.583 0 50 GKAA O=C(Oc1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)nc2ccccc12 2079397 FWKIABJJCFOURU-UHFFFAOYSA-N 394.257 6.428 0 50 GKAA CCCCN(CCCC)C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2309385 LEOLUBJWHSTHCO-UHFFFAOYSA-N 383.319 5.999 0 50 GKAA Cc1ccc(NC(=O)c2sc3cc(C)ccc3c2Cl)c(Br)c1 2742504 RWMAMKDTBDVICH-UHFFFAOYSA-N 394.721 6.186 0 50 GKAA COP(=O)(OC)[C@H](Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1 2870249 IIQCHFQALZADQE-HNNXBMFYSA-N 376.176 5.296 0 50 GKAA COc1ccc(NC(=O)C[C@H](Cc2ccccc2)[C@H]2CCOC(C)(C)C2)cc1 4064255 RTMADNHZXYVOOH-PMACEKPBSA-N 381.516 5.088 0 50 GKAA biogenic O=C(CSc1ccc2ccccc2c1)Nc1ccc(OC(F)(F)F)cc1 4825669 DNPKSEBQJPVYII-UHFFFAOYSA-N 377.387 5.469 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4911431 ZNGXSVGJTSHNOL-VRHCTWJESA-N 385.891 5.235 0 50 GKAA CCn1c(SCc2ccccc2F)nnc1-c1ccc(Cl)c(Cl)c1 13325503 DRKIELKHJMLEBY-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC[C@@H](c2ccccc2)C1 14978382 WEOXWSIYBUUKCA-JOCHJYFZSA-N 396.490 5.438 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C)cc2C)cc1 248379648 NMUJKKGXCAMXOY-AHWVRZQESA-N 398.506 5.944 0 50 GKAA Nc1c2c(nc3oc(-c4ccccc4)cc13)C[C@@H](c1ccc(Cl)cc1)CC2=O 253495400 CFYYCDOQNAJWGX-OAHLLOKOSA-N 388.854 5.643 0 50 GKAA O=C1CC[C@H]2CN(C(=O)c3cccc(-c4c(F)cccc4F)c3)c3cccc1c32 464230357 UYQINWKFNOBEIL-INIZCTEOSA-N 389.401 5.352 0 50 GKAA O=C(Cc1c(F)cccc1Cl)Nc1ccc(Oc2cccc(F)c2F)nc1 1875334716 ARSJXTKUVXUTTL-UHFFFAOYSA-N 392.764 5.126 0 50 GKAA COc1cc(NC(=O)c2sc3ccccc3c2Cl)c(OC)cc1Cl 655515 GFBQWOPHODRZPX-UHFFFAOYSA-N 382.268 5.478 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2C)cc1 727723 GNJPZHBHLAFFEO-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA Cc1oc2cc(OCc3ccc(Cl)cc3)ccc2c(=O)c1Oc1ccccc1 842830 BIAVPPVCCCDBRH-UHFFFAOYSA-N 392.838 6.126 0 50 GKAA COC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCCC2 879626 SOWGHSFAGLWMLE-UHFFFAOYSA-N 377.893 5.099 0 50 GKAA Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccc(Cl)cc2)c1C 1108233 DULLFLQPEJYGIB-UHFFFAOYSA-N 393.870 5.471 0 50 GKAA c1ccc(-c2oc3ncn4nc(-c5ccccn5)nc4c3c2-c2ccccc2)cc1 1131915 XRIJQGHFDBGIPM-UHFFFAOYSA-N 389.418 5.267 0 50 GKAA Cc1cccc(OCC(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c1 1158521 IXSRWSXSUAAPNR-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3F)nc2c1 1185276 ZOYKUCYGFBDBSQ-UHFFFAOYSA-N 380.806 5.469 0 50 GKAA Cc1cccc(C(=O)Oc2ccc(OC(=O)c3cccc(C)c3)c(Cl)c2)c1 1838685 XIFNQUJSMWSRDK-UHFFFAOYSA-N 380.827 5.395 0 50 GKAA Cc1ccc(N2C3=[N+](CCCCC3)C[C@]2(O)c2ccc(-c3ccccc3)cc2)cc1 1909479 LGWLGGJAFGWMQU-MHZLTWQESA-N 397.542 5.312 0 50 GKAA CCc1cccc(CC)c1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 2149392 VHIUHRPJHVKQHU-UHFFFAOYSA-N 386.706 5.789 0 50 GKAA biogenic CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cccc(Br)c2)c1 2836832 APQKXDGLZWVACX-UHFFFAOYSA-N 395.684 5.093 0 50 GKAA CCCCCOc1ccc(C(=O)OC23CCC(c4ccccc4)(CC2)CC3)cc1 2901506 RUKNZWGQNGPGBS-UHFFFAOYSA-N 392.539 6.457 0 50 GKAA COc1ccccc1CNC(=O)c1ccc(CSCc2ccccc2)cc1 2978950 CEUSSKFPTWKQPK-UHFFFAOYSA-N 377.509 5.059 0 50 GKAA COc1ccc(C(=O)Nc2c(C(=O)c3ccc(F)cc3)oc3ccccc23)cc1 3655365 WXROQZTWPLGBLW-UHFFFAOYSA-N 389.382 5.064 0 50 GKAA O=[S@](CC(O)(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1 4040768 DWHLEFDGYUBOQT-VWLOTQADSA-N 391.319 5.037 0 50 GKAA O=C(Nc1cccc(C(=O)N2CCC(Cc3ccccc3)CC2)c1)c1ccccc1 4691274 HVCALOFBZMHMGI-UHFFFAOYSA-N 398.506 5.034 0 50 GKAA CC(=O)c1cccc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)c1 4821196 VVGAMPXYCMFMSI-UHFFFAOYSA-N 379.843 5.374 0 50 GKAA CCCCN(CCCC)C(=O)c1cc(C(=O)c2ccc(C(C)(C)C)cc2)c[nH]1 5596376 VHSUTSWASXGPJX-UHFFFAOYSA-N 382.548 5.586 0 50 GKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(CC)cc3)=NN12 6046044 URTQTUCJQNJLTB-FPOVZHCZSA-N 399.332 5.681 0 50 GKAA O=C(Nc1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1)c1ccccc1 6242593 RKAWLAYASSFEEV-UHFFFAOYSA-N 392.458 5.858 0 50 GKAA Cc1csc([C@H](C)N(C)Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)n1 12072910 VIMJMTOEZUWYIU-LBPRGKRZSA-N 395.450 5.627 0 50 GKAA COc1cccc(-c2nc3cc(F)ccc3cc2CN[C@@H]2CCOC(C)(C)C2)c1 12152684 WDNRJUGTJBFNPB-HXUWFJFHSA-N 394.490 5.097 0 50 GKAA Cc1ccsc1CN1CCC[C@@H]1c1ccc(C(=O)N2CCC(F)CC2)s1 23399717 CIQAEDBKMMEPOX-MRXNPFEDSA-N 392.565 5.029 0 50 GKAA CCOc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(F)cc3)=NN21 25583139 INIPQXRBSIXCMO-ZJSXRUAMSA-N 388.442 5.467 0 50 GKAA COc1cccc2c(C)c(C(=O)Nc3ccc(OC(F)F)c4ncccc34)oc12 170613552 PCONAPZDZUFNBU-UHFFFAOYSA-N 398.365 5.152 0 50 GKAA CCCCCc1ccc(OC(=O)[C@H]2CC[C@H]([C@H]3CC[C@H](CCC)CC3)CC2)cc1 299888610 QDZHKLQGOIWETL-QWZLJSJVSA-N 398.631 7.738 0 50 GKAA in-vitro Cc1ccc2nc([C@@H]3CCCN3C(=O)C3CCC(c4ccccc4)CC3)[nH]c2c1 463576594 OCHJNQXRIVFWAU-XPJNUEMQSA-N 387.527 5.509 0 50 GKAA Brc1ccc(-c2ccnc(-c3ccccn3)c2-c2ccccn2)cc1 498051313 SUDRYNSSDJOCOK-UHFFFAOYSA-N 388.268 5.635 0 50 GKAA C[C@H]1Cc2ccccc2N1C(=O)c1cccc(COc2ccc(Cl)cc2)c1 659024 VOTWRDRJPWNRTP-INIZCTEOSA-N 377.871 5.510 0 50 GKAA Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1C(C)(C)C 944894 HWWTXMSCPNSGKQ-UHFFFAOYSA-N 390.321 5.381 0 50 GKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Nc1c(Cl)cccc1Cl 2142489 HVWRQDWCRVQULN-UHFFFAOYSA-N 384.477 6.598 0 50 GKAA O[C@@H](CSc1nc2ccccc2s1)Cn1c2ccccc2c2ccccc21 2290636 NEMJODRQAPOCKO-OAHLLOKOSA-N 390.533 5.557 0 50 GKAA Cc1ccccc1-c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 2297121 LOQVSJJECZDOTJ-UHFFFAOYSA-N 379.272 5.464 0 50 GKAA Clc1ccc([C@H](NC2CCN(Cc3ccccc3)CC2)c2ccccc2)cc1 2464176 PWUINQDYIQFAGE-RUZDIDTESA-N 390.958 5.684 0 50 GKAA O=C(Nc1ccccc1F)c1cc(-c2cccc(Cl)c2)nc2ccccc12 2867807 TVMROONOVQSKJP-UHFFFAOYSA-N 376.818 5.947 0 50 GKAA O=C1c2cc(Br)ccc2-c2ccc(Br)c3cccc1c23 4578281 XBZKJGBIPSQKAU-UHFFFAOYSA-N 388.058 5.576 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)cc1 4808935 AKQUMANZBQUAEU-OFNKIYASSA-N 385.523 5.303 0 50 GKAA Cc1ccc(Cn2c(=S)[nH]c3sc(Cc4ccccc4)cc3c2=O)cc1 17077467 ZUTWADURJISYKJ-UHFFFAOYSA-N 378.522 5.068 0 50 GKAA Cc1ccc(CNC(=O)CC[C@H]2CCCN(Cc3cc4ccccc4s3)C2)o1 23368452 LQQLOTNMGYUJEG-GOSISDBHSA-N 396.556 5.111 0 50 GKAA Oc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)c(Br)c2)cc1 36382612 OXPHQQMZTXMEGO-RJTULKDBSA-N 393.280 6.201 0 50 GKAA in-vitro CCN(C(=O)c1cc(-c2cnn(C(C)C)c2)nc2cc(C)cc(C)c12)C(C)C 63882949 LIIMNWAOLTZMOI-UHFFFAOYSA-N 378.520 5.167 0 50 GKAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 118921983 VWKJCCARGYKAHQ-LDMOSEJOSA-N 382.592 5.690 0 50 GKAA CCO[C@H](C)c1noc(CN(C2CC2)[C@@H]2CCCC[C@H]2C2CCCCC2)n1 242302116 YPPNRAANYOZJAS-LSTHTHJFSA-N 375.557 5.271 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@@H]3CC[C@]21C 257349932 SSNYWUJVBUZUHH-XFCQEAIWSA-N 382.676 8.440 0 50 GKAA COc1ccc(-c2cc(C(=O)N(Cc3sccc3C)C3CCCC3)n[nH]2)cc1 952991517 ZFCXOVOOBUXQNV-UHFFFAOYSA-N 395.528 5.040 0 50 GKAA CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@H]1CC3 1501008885 AUNLIRXIJAVBNM-KEPFSYLHSA-N 382.632 7.661 0 50 GKAA Cc1ccc(C)c(NC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)c1 641534 BEXFOQMUDNOSSM-UHFFFAOYSA-N 375.424 5.271 0 50 GKAA CC(=O)c1cccc(NC(=O)c2ccsc2NC(=O)c2cccc(Cl)c2)c1 1054640 INWRBXFJCJOETB-UHFFFAOYSA-N 398.871 5.109 0 50 GKAA CCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2)cc1 2026351 CQLAOYNLLAATJV-UHFFFAOYSA-N 388.507 6.840 0 50 GKAA biogenic CCN(CC)c1ccc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 2063990 DJYIJKWUYGIBTP-UHFFFAOYSA-N 392.355 6.707 0 50 GKAA CC(C)OCCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2851461 POGDWZJJEBCGKU-UHFFFAOYSA-N 377.937 5.177 0 50 GKAA O=C(Cc1ccccc1)Oc1cccc2c(OC(=O)Cc3ccccc3)cccc12 2976538 HVNMCXJZRWBVQJ-UHFFFAOYSA-N 396.442 5.136 0 50 GKAA CCCCc1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=N)cc1 17079994 DKBLVMJDULRRKN-UHFFFAOYSA-N 391.515 5.353 0 50 GKAA CN(Cc1ccc(-c2nc(O)cc(C(F)F)n2)cc1)[C@H]1CCCc2ccccc21 23129409 UHCPHOMBDIEYGJ-FQEVSTJZSA-N 395.453 5.296 0 50 GKAA C[C@](O)(c1cccc(O[C@H]2CCCCO2)c1)[C@@H](c1ccccc1)c1ccccn1 71767198 POFXGBRRNIAACZ-SDHOMARFSA-N 389.495 5.027 0 50 GKAA O=C(Oc1cnc2ccccc2c1)c1cn(CC2CCCCC2)c2ccccc12 95726659 XQABEWMRECDOIW-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro Brc1ccc2nc(NCc3coc(-c4cccs4)n3)ccc2c1 170637083 YZZZKGKTVGJNNM-UHFFFAOYSA-N 386.274 5.326 0 50 GKAA Cc1cc(C(=O)N2CCC[C@H]2c2nc(C(C)C)no2)sc1-c1ccccc1 952970168 HYKZIFHTZDCSPI-INIZCTEOSA-N 381.501 5.207 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@@H]1C[C@H]1c1cccs1 1857799332 WWQLZRWLOJSPCD-HZPDHXFCSA-N 376.506 5.767 0 50 GKAA O=C(Cn1c(-c2ccccc2)nc2ccccc21)c1ccc(Br)cc1 643817 SFWDVGZRWFCUBT-UHFFFAOYSA-N 391.268 5.349 0 50 GKAA CCOc1ccccc1C(=O)Nc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1 693004 PHNUHFOVUYSVIM-UHFFFAOYSA-N 399.450 5.363 0 50 GKAA Cc1cc(C)c(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1 957222 JECHPNGENABUFI-UHFFFAOYSA-N 390.391 5.323 0 50 GKAA CC(C)c1ccc([C@H]2C[C@@H](c3ccc(Br)cc3)Nc3ncnn32)cc1 1128850 CJHBYQHSQFDMDI-RBUKOAKNSA-N 397.320 5.310 0 50 GKAA CC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccco1 1321648 QZAKTTPJCPDBEO-DNQXCXABSA-N 383.532 5.100 0 50 GKAA biogenic Cc1ccc(CNC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 2082021 OHGSLEISYNUSPI-UHFFFAOYSA-N 386.882 5.794 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 17078771 QMGZZKXCLSWBJE-BBEJJTJUSA-N 385.891 5.235 0 50 GKAA Cc1ccc([C@H](Sc2ccccc2N)[C@H]2COc3ccccc3C2=O)cc1 45027543 RPAZNTXRONZBQU-MBSDFSHPSA-N 375.493 5.302 0 50 GKAA Cc1cnc([C@H](C)Nc2ncc(Cl)c(N[C@H](C)c3ncc(C)s3)n2)s1 170673586 ZMZSGLLOBLNYTN-MNOVXSKESA-N 394.957 5.006 0 50 GKAA C[C@@H](Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1)c1cccc(OC(F)F)c1 225668648 ONXNDVHXNICIQZ-JSNMRZPZSA-N 377.431 5.143 0 50 GKAA CCCC[C@H](CC)CO[P@@](=O)(OC[C@H](CC)CCCC)Oc1ccccc1 256113765 ZXZYMQCBRZBVIC-AGPMEKIXSA-N 398.524 7.640 0 50 GKAA COc1ccccc1[C@]1(O)[C@@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C 824810204 TXRUHFDOQBKINN-BPHHYWDRSA-N 387.523 5.241 0 50 GKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1cccc2cccnc12 1875317570 DBZAKOJEBAWYDD-UHFFFAOYSA-N 399.512 5.223 0 50 GKAA CCc1cc2c(NCc3ccc(NC(=O)c4ccco4)cc3)nc(C)nc2s1 1875336902 OWLDUDBPUMWTCM-UHFFFAOYSA-N 392.484 5.020 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 940870 VICHZQQNTILCTL-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA c1ccc(CCn2c(CSc3nc4ccccc4o3)nc3ccccc32)cc1 1084504 BAMUKAJYVPDARW-UHFFFAOYSA-N 385.492 5.713 0 50 GKAA C[C@@H]1CCCN(C(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)C1 1155831 MKLQPBICDUCYBG-QGZVFWFLSA-N 378.516 5.109 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1ccc(OCCOc2ccccc2)cc1 1791548 SDQJEFKDFKETPZ-UHFFFAOYSA-N 389.495 5.522 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 2081548 CNRXNCZWNOHQNP-IBGZPJMESA-N 394.518 6.976 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(Cc3ccc(Cl)c(Cl)c3)s2)cc1 2327990 IKLWNWGTAGAGNP-UHFFFAOYSA-N 393.299 5.388 0 50 GKAA O=C(/C(=C/c1ccco1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 2982456 XQZSWUGKURFWEE-LGUFXXKBSA-N 393.486 6.049 0 50 GKAA CCOc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCC(CC)CC)c3C)C2)cc1 4912751 UNGTZOJRVVGOIJ-GOSISDBHSA-N 397.515 5.228 0 50 GKAA CCC(C)(C)c1ccc(OC[C@@H](O)CNCc2ccccc2)c(C(C)(C)CC)c1 5645375 ZSDQEHNBICRVES-QFIPXVFZSA-N 397.603 5.591 0 50 GKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@H]1CCCN(C2CCSCC2)C1 14949537 ODTJYSNXBLICBV-IBGZPJMESA-N 398.547 5.039 0 50 GKAA CCCC[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccc4ccccc34)=NN12 25572975 UVWIZQWWJMKJEP-ISKFKSNPSA-N 390.914 6.553 0 50 GKAA CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)cc2)cc1 35561697 GVQCEOJEVJMBCO-JOCHJYFZSA-N 394.515 5.250 0 50 GKAA CC(C)c1cc(N2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)ncn1 67770826 UDBIOYFWTURRJF-UHFFFAOYSA-N 395.890 5.025 0 50 GKAA 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[C@@]12C 257348084 BEQJXDZPPMABOO-KEDHGVEWSA-N 388.592 5.372 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)[C@H](C)[C@H](C)O2 2325841810 GZEKRLARKGSPBJ-MSOLQXFVSA-N 386.495 5.744 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1nc(C2CC2)n2ccccc12 2325842445 YXJDPGJXQQZYGB-UHFFFAOYSA-N 396.494 5.385 0 50 GKAA COc1ccc(OC)c(NC(=O)Nc2ccc(Cl)cc2Oc2ccccc2)c1 641057 SCYCJPYOIFPEKB-UHFFFAOYSA-N 398.846 5.794 0 50 GKAA Cc1cc(-c2ccccc2)nc2cc(C(=O)Nc3cc(Cl)ccc3Cl)nn12 759251 QLGFTBQTFSTAJA-UHFFFAOYSA-N 397.265 5.264 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)N1CCCCC1 944018 KXPWAOFTLDYMCD-UHFFFAOYSA-N 378.497 5.113 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1 1080564 SUXRCEWVDKXHHC-UHFFFAOYSA-N 390.414 5.214 0 50 GKAA CCn1c(SCc2cc(C)ccc2C)nc2sc3c(c2c1=O)CCCC3 2394379 CSRDVKLQVAEBTG-UHFFFAOYSA-N 384.570 5.266 0 50 GKAA Fc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1 4010474 AIFGUAMFAWKBQN-QHCPKHFHSA-N 399.494 6.305 0 50 GKAA O=C(CSc1nnc(-c2ccc(C(F)(F)F)cc2)o1)c1ccc(Cl)cc1 4050243 SKYJKPUMVWNWSR-UHFFFAOYSA-N 398.793 5.384 0 50 GKAA COc1ccccc1[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 4183492 BXGZJQDYMVVGLB-SANMLTNESA-N 393.486 6.128 0 50 GKAA CC[C@]1(C)C[C@](CCNCc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1 4833766 KHNRMMLORMRALV-DNQXCXABSA-N 385.523 5.231 0 50 GKAA CCc1ccccc1-n1c(S)nnc1CSCc1ccc(F)cc1Cl 6395302 XJLNVYVNZIERTH-UHFFFAOYSA-N 393.940 5.344 0 50 GKAA Cc1c([C@H](C)NCc2ccccc2OC2CCCC2)cnn1-c1ccccc1 12372924 UVAPWNFLZJMHHI-SFHVURJKSA-N 375.516 5.353 0 50 GKAA COc1cccc2c(C)cc(NCCC(c3ccccc3)c3ccccc3)nc12 23634332 FGVXEQRATYWXGI-UHFFFAOYSA-N 382.507 6.186 0 50 GKAA O=C(Nc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 247746861 RCPQMDPRNBTMPV-BNELBPEVSA-N 394.518 6.235 0 50 GKAA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)c1C 253503736 WNRWZRXSDMQPIJ-ZMVQGGPSSA-N 396.619 5.998 0 50 GKAA CC(C)Oc1ccc(C(=O)N(Cc2cccc3ccccc23)c2ccccn2)cc1 1857799354 YCMYFZQRMXICLO-UHFFFAOYSA-N 396.490 5.869 0 50 GKAA Cc1ccc(C)c(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 939234 AIXCVORVJFWFKF-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA Cc1ccc(-c2csc3ncnc(SCc4ccc(C(=O)O)cc4)c23)cc1 1077461 UUBCUYADTFBTPN-UHFFFAOYSA-N 392.505 5.657 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1 1146145 LYZHTGFZTNVBQN-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA CC(C)CC(=O)N[C@@H](Nc1cccc(Cl)c1Cl)C(Cl)(Cl)Cl 2666990 DHFGSLWTLDEOHE-GFCCVEGCSA-N 392.541 5.264 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C)c(Br)c3n2)cc1 2786447 KLXNGUQYPLORIB-UHFFFAOYSA-N 384.199 5.048 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccc(C(=O)NC2CCCCC2)cc1 2841741 OAOBXRJITROXSY-UHFFFAOYSA-N 386.495 5.084 0 50 GKAA CCOC(=O)c1c(NC(=O)c2oc3ccc(C)cc3c2C)sc2c1CCC2 2843061 ATTIZYIMMOMIMN-UHFFFAOYSA-N 383.469 5.029 0 50 GKAA O=C(COc1ccc(Br)cc1Cl)Nc1cccc2ccccc12 2874342 ARJFUDBRYXSMJN-UHFFFAOYSA-N 390.664 5.273 0 50 GKAA CCCC1CCC(c2ccc(-c3nc(-c4ccccc4Cl)no3)cc2)CC1 2945405 UKWNMMCZONSVHD-UHFFFAOYSA-N 380.919 7.131 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)nc(N3CCC(C)CC3)n2)cc1OC 4785833 RKPDKIRTSLJOCJ-UHFFFAOYSA-N 389.499 5.064 0 50 GKAA Fc1ccc(-c2csc3ncnc(Oc4ccc(-c5ccccc5)cc4)c23)cc1 5020580 HQLAJZXVZIUJOV-UHFFFAOYSA-N 398.462 6.957 0 50 GKAA Cc1cccc(-n2cc(CN(C)[C@H](C)c3ccon3)c(-c3cccc(F)c3)n2)c1 12057208 WYWWSFHVSWCUOF-QGZVFWFLSA-N 390.462 5.168 0 50 GKAA CN(Cc1cccs1)C(=O)c1cc(C(c2ccccc2)c2ccccc2)no1 12450302 YAJRGQPOWAPPSH-UHFFFAOYSA-N 388.492 5.189 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccc(Cl)cc1Cl 86037060 LBMDCLWJCCZJEP-UHFFFAOYSA-N 395.673 5.345 0 50 GKAA COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2C(=O)c2cc(Cl)c[nH]2)cc1 426582839 PBZLOVDDWWCULP-OAQYLSRUSA-N 384.907 5.005 0 50 GKAA Cc1cc(COC(=O)c2ccc(NCc3ccco3)cc2Cl)cnc1Cl 2325824497 DGDZXMQAWFQYBT-UHFFFAOYSA-N 391.254 5.259 0 50 GKAA CCN(Cc1cc(=O)c(O)co1)Cc1ccc(-c2ccc(C(C)(C)C)cc2)s1 2325826616 HBOYVQXOPGBZDT-UHFFFAOYSA-N 397.540 5.394 0 50 GKAA Cc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)cc3Cl)c(Cl)cc12 954875 JFRSGXLSJMRIJQ-UHFFFAOYSA-N 383.614 5.281 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(F)cc1 996223 VFPHPAXVDVRYSM-UHFFFAOYSA-N 379.218 5.026 0 50 GKAA Clc1ccccc1-c1nnc(SC[C@H]2CCCCO2)n1-c1ccccc1 1049317 YHJIRFSZIDYLQE-MRXNPFEDSA-N 385.920 5.249 0 50 GKAA OCCn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 1078415 JRCZCEZUOGYMPS-UHFFFAOYSA-N 379.463 5.129 0 50 GKAA CC(C)(C)c1csc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)n1 1093891 MKEPYRDQKPTGGV-UHFFFAOYSA-N 387.508 5.908 0 50 GKAA CCCSc1nnc2c(n1)O[C@H](c1cccc(Cl)c1)Nc1ccccc1-2 2187843 CSZROCMTBLSHSA-QGZVFWFLSA-N 384.892 5.197 0 50 GKAA COc1ccc(NC(=O)Nc2cc3oc4ccccc4c3cc2OC)c(OC)c1 5062913 IOCUYKFWFWBGNY-UHFFFAOYSA-N 392.411 5.256 0 50 GKAA COc1ccccc1/C=C/CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 20203409 DMXOWLFPTBDTDC-QTOANSKZSA-N 395.506 5.232 0 50 GKAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1 100972174 ULGPNVANIRSCBR-ZRZAMGCNSA-N 395.458 5.602 0 50 GKAA Fc1ccc2cc(-c3csc(-c4ncccc4Br)n3)sc2c1 1875341949 QBHXWDPRERQMAT-UHFFFAOYSA-N 391.290 5.988 0 50 GKAA C[C@H](Cn1ccnc1)C(=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 638735 SHHHPGCBAJDAIJ-CQSZACIVSA-N 389.282 5.288 0 50 GKAA O=C(c1ccccc1)[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1 652187 IPKIAEQEURBQOR-OAQYLSRUSA-N 396.475 5.222 0 50 GKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1204080 GLPAVJDLSQWQKO-UHFFFAOYSA-N 382.419 6.056 0 50 GKAA Cc1cc(C)c2oc(-c3ccc(C)c(NC(=O)c4cc5ccccc5o4)c3)nc2c1 1216539 BZQAUCLXGRHYFD-UHFFFAOYSA-N 396.446 6.419 0 50 GKAA C[C@@]1(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1(Cl)Cl 2091406 RLYFWEUAQWMGPT-ZDUSSCGKSA-N 396.126 5.639 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc4occ(-c5cccc(OC)c5)c4cc23)cc1 2115146 BURHVDPUSWDKFQ-UHFFFAOYSA-N 398.414 5.890 0 50 GKAA biogenic C[C@H]1CCCC[C@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@H]1C 4774966 GSDPJKQTOQPSIY-JVSBHGNQSA-N 396.572 5.157 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cccc(F)c3)C2)c(=O)o1 5488484 MLZQMLBZBHCNEE-IBGZPJMESA-N 381.428 5.151 0 50 GKAA COc1ccc(-c2cc([C@@H]3CCCCCN3C(=O)c3ccccc3F)on2)cc1 12119706 YSATYHXVPJEWME-NRFANRHFSA-N 394.446 5.247 0 50 GKAA C[C@@H](c1ccon1)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12575196 RTILHYSSBGAHHP-KRWDZBQOSA-N 388.471 5.060 0 50 GKAA CC(=O)N1C(c2ccccc2)=Nc2ccc3ccccc3c2[C@H]1c1ccccc1 22205930 BBIHENZHZRBKEX-RUZDIDTESA-N 376.459 5.870 0 50 GKAA C[C@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1 23280473 IQBOMOWUKJLGPO-OAHLLOKOSA-N 382.857 5.112 0 50 GKAA Cc1ccc(SC2CCN(C(=O)c3ccc4cccc(F)c4n3)CC2)cc1 91708125 GUTZWBWBZXXPOP-UHFFFAOYSA-N 380.488 5.079 0 50 GKAA CC(C)(C)OC(=O)NCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 199116833 VXLBIWFELXCZGX-GOSISDBHSA-N 395.421 5.740 0 50 GKAA COc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 253400162 DRFGWLZFKNIZOB-FQEVSTJZSA-N 382.463 5.172 0 50 GKAA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@@H]3CC[C@@]12C 253614902 HDHGWPLBZGZAAW-CETGEMKLSA-N 399.663 7.472 0 50 GKAA CC(C)[C@@H](C)/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 257349726 QOXPZVASXWSKKU-VPPDECCPSA-N 398.675 7.411 0 50 GKAA COc1ccc([C@@H](C)N(C)C(=O)c2cc(C)nc3c(C)c(C)ccc23)c(OC)c1 824573061 IDSAIYKYYJPVSE-QGZVFWFLSA-N 392.499 5.010 0 50 GKAA COc1cccc2[nH]c(C(=O)NCC3(c4ccc(C)cc4C)CCCC3)cc12 1875317556 CKPORFCVZLETHV-UHFFFAOYSA-N 376.500 5.035 0 50 GKAA O=C(N[C@H]1CCC[C@@H](c2ccc(Cl)cc2)C1)c1cc(O)nc2ccccc12 1875341265 MWQGJOGSOIHMLN-WBVHZDCISA-N 380.875 5.050 0 50 GKAA Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccccc1 1207484 XPSXVBDGQDNCCX-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(Cl)c1 1413977 DPMUZIPNHQNKGG-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA S=C(Nc1cccc(Oc2ccccc2)c1)Nc1ccc(Cl)cc1Cl 1440797 ZMEZEYFNGSIDAL-UHFFFAOYSA-N 389.307 6.595 0 50 GKAA O=[S@](c1ccccc1)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 4533192 PWHSAHSCUGZTCX-IAPPQJPRSA-N 382.528 6.368 0 50 GKAA O=C(c1cccc(F)c1)N(Cc1cccc(OCCc2ccsc2)c1)C1CC1 12165755 HPLMVKINXASVRY-UHFFFAOYSA-N 395.499 5.314 0 50 GKAA CCOc1ccccc1-c1nc(CN(Cc2ccccc2)CC2CC2)c(C)o1 12202881 AHHRCPLSCVZPBX-UHFFFAOYSA-N 376.500 5.461 0 50 GKAA CN(C(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)c1ccccc1 12404135 IVSDIJHYVBCPND-UHFFFAOYSA-N 379.847 5.261 0 50 GKAA Clc1cc2c(c(COc3ccc4c(-c5ccccc5)noc4c3)c1)OCOC2 32103812 RQONUOXZQFPLGC-UHFFFAOYSA-N 393.826 5.594 0 50 GKAA Fc1ccc(CN2CCC[C@]3(CCN(c4nc5ccccc5s4)C3)C2)cc1F 72146491 DLPUMOOQMLOVSO-QFIPXVFZSA-N 399.510 5.067 0 50 GKAA Cc1ccc(C)c(-n2cnc3cc(C(=O)NCc4ccccc4Cl)ccc32)c1 95619249 CZSLEMCYYGEGKP-UHFFFAOYSA-N 389.886 5.226 0 50 GKAA in-vitro CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OCC)c(F)c3F)CC2)CC1 249783261 GLZNOTOAQDMKMM-IFSQOONMSA-N 392.574 8.024 0 50 GKAA O=C(COC(=O)c1ccc2ncccc2c1Cl)c1ccc2ccccc2c1 1875353539 XAPMJWALRJOUTI-UHFFFAOYSA-N 375.811 5.081 0 50 GKAA O=C(c1ccc(C(F)(F)F)cc1)N1CC(Cc2ccccc2C(F)(F)F)C1 2325822967 ZTMQMPUAMTUKHS-UHFFFAOYSA-N 387.323 5.039 0 50 GKAA Cn1cc(-c2cccc(NCc3cc(Br)ccc3C3CC3)c2)cn1 2325862513 WXJDJVKAPSXMTE-UHFFFAOYSA-N 382.305 5.339 0 50 GKAA Cc1cc2nc3n(c2cc1C)C(=O)[C@H]1C2c4ccccc4C(c4ccccc42)[C@H]31 843934 WYWPGAHRWQEBNN-MXXWWZHRSA-N 376.459 5.298 0 50 GKAA COc1cc(/C=C/C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1 951250 DGKQYJVZLWCOMN-FYWRMAATSA-N 387.479 5.543 0 50 GKAA COc1ccc(Cl)cc1NC(=O)CSCc1c(Cl)cccc1Cl 1131305 XQFDKUCJCXBZAU-UHFFFAOYSA-N 390.719 5.527 0 50 GKAA CCOc1ccc(-c2csc(NC(=O)CCCOc3ccc(C)cc3)n2)cc1 1773399 QTXSQQMYLJENML-UHFFFAOYSA-N 396.512 5.315 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)[C@@H](Sc1ccccc1)c1ccccc1 2740695 VBTLMDMNKJDSMW-IBGZPJMESA-N 388.319 6.466 0 50 GKAA Cc1ccc(SCC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1 2868566 GROVILAAIMEQHR-UHFFFAOYSA-N 388.492 5.842 0 50 GKAA CCc1cc(OCCOCCn2c3ccccc3c3ccccc32)ccc1Cl 2992086 VAFLFVPREACSJZ-UHFFFAOYSA-N 393.914 6.106 0 50 GKAA CC1=C(C(=O)OC2CCCCCCC2)[C@@H](c2c(F)cccc2Cl)CC(=O)N1 4916726 YZLLLXHVHGREGS-HNNXBMFYSA-N 393.886 5.013 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3Cl)C2)c(=O)o1 5441705 BDMJMKJEQYSDTE-IBGZPJMESA-N 397.883 5.665 0 50 GKAA Cc1ccc(C(=O)N(Cc2cccc(OCc3ccccc3F)c2)C2CC2)cc1 12166020 NSRVXPDTNYYGKK-UHFFFAOYSA-N 389.470 5.518 0 50 GKAA CCn1c(SCc2ccccc2Cl)nnc1-c1ccc(Cl)c(Cl)c1 13325499 KAVPHJXBIDZDOT-UHFFFAOYSA-N 398.746 6.218 0 50 GKAA CC(=O)c1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 15061625 DITIHUCFGROQBL-QFIPXVFZSA-N 391.490 5.017 0 50 GKAA Cc1ccc(-c2c(C(F)(F)F)nn3c(NCc4cccnc4)cc(C)nc23)cc1 21799415 QICXWJBYHDASMP-UHFFFAOYSA-N 397.404 5.039 0 50 GKAA COc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)c(OC)c1 22077995 OBVLDPQSCXUBJU-QHCPKHFHSA-N 390.527 5.250 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccc(CC)cc3)cc2)n1 72437509 SWHOVIBGYNLYCP-UHFFFAOYSA-N 390.491 5.167 0 50 GKAA CC(=O)O[C@@H]1CCCC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3C[C@@H](C)[C@]4(C)C(C)=O)[C@]21C 253502302 BMCREEPJVHSYOD-RLYRPAOCSA-N 386.576 5.722 0 50 GKAA O=C(c1ccc(-c2ccccc2)cn1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822672 IDLGKYFYTBDYTP-UHFFFAOYSA-N 392.886 5.086 0 50 GKAA O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 1575621 MGRRGKWPEVFJSH-UHFFFAOYSA-N 384.434 5.783 0 50 GKAA biogenic,in-vitro CCOP(=O)(OCC)[C@H](Nc1ccccc1)c1cc(OC)ccc1OC 1829422 GZZZYZVMRMCPLQ-IBGZPJMESA-N 379.393 5.081 0 50 GKAA Cn1nc(C(F)(F)F)c(Cl)c1C(=O)N(C1CCCCC1)C1CCCCC1 2771000 LTILGRDPFUPOML-UHFFFAOYSA-N 391.865 5.200 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 2850485 KWVAUUPNCRAMFL-KGLIPLIRSA-N 376.294 5.369 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1ccc(Cl)cc1Cl 6401698 MICSLPZSTRTSPV-UHFFFAOYSA-N 396.368 5.605 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(C(=O)C3(C)CCCCC3)C2)n1 11971847 BOPPHIZHLNEYLF-LJQANCHMSA-N 395.522 5.268 0 50 GKAA CC(C)(C)c1cc(NC(=O)OCC(Cl)(Cl)Cl)n(-c2ccccc2)n1 35287443 SANPMQVCXNRYKO-UHFFFAOYSA-N 390.698 5.089 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)[C@@H](C)c2ccon2)cc1 72435291 NBBAFZVUMZQFJN-KRWDZBQOSA-N 387.483 5.400 0 50 GKAA CC(C)c1ncc(Cl)c(C(=O)NC[C@@H](C)c2c(Cl)cccc2Cl)n1 170616398 MFJDLGLSNQHXLA-SNVBAGLBSA-N 386.710 5.094 0 50 GKAA Cc1cccc(Cl)c1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C 174423786 XDDDZZWYDUFCHH-UHFFFAOYSA-N 393.796 5.414 0 50 GKAA CCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 245189268 IWQWRFCCDBDLGY-AFARHQOCSA-N 392.583 7.712 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccccc3Br)n2)c(C)c1 682606 YIFLSUXGPXQWDA-UHFFFAOYSA-N 387.302 5.442 0 50 GKAA C[C@H](Oc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)no1 1116878 KHVYIOWMYGWDRA-JTQLQIEISA-N 379.641 5.293 0 50 GKAA Cc1ccccc1NC(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12 1140655 KJJPFZJHTWFEOW-UHFFFAOYSA-N 394.474 5.582 0 50 GKAA aggregator Cc1cccc(Cl)c1NC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1590373 QJXUDKAELHMPEL-UHFFFAOYSA-N 399.277 6.177 0 50 GKAA COc1cc(C)c(C(Sc2c(C)cc(C)cc2C)=S=O)c(C)c1C(C)C 2023018 IQWDXKAFPAVTLB-UHFFFAOYSA-N 388.598 5.844 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1 2850493 WTVRJXXCGVZEAA-AWEZNQCLSA-N 393.314 5.390 0 50 GKAA Cc1cccc(C)c1-n1nnnc1C1(Nc2ccc(F)c(Cl)c2)CCCCC1 4012941 WYTXDMNCLBIZCT-UHFFFAOYSA-N 399.901 5.343 0 50 GKAA CC(=O)c1cc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3C)C2)cs1 12385151 AZSBLCCEONGFJG-MRXNPFEDSA-N 375.921 5.007 0 50 GKAA Cc1ccc(-c2nc(CN3CCC[C@H]3c3nc4ccccc4s3)c(C)o2)o1 12457544 OIGXFVNUKQBADS-KRWDZBQOSA-N 379.485 5.498 0 50 GKAA O=C(c1ccc2nc(C3CC3)oc2c1)N1CCCC[C@H]1CCc1cccc(O)c1 12479005 LLKCADSJUHZMOT-IBGZPJMESA-N 390.483 5.038 0 50 GKAA Cc1cccc(-c2ccc(C(=O)N3CCC[C@@H]3c3cc(F)ccc3F)c(O)n2)c1 2325818699 SMBAZUKZLQVCDJ-OAQYLSRUSA-N 394.421 5.018 0 50 GKAA CC(C)CC(=O)Nc1ccc(-c2csc(=Nc3ccc(Cl)nc3)[nH]2)cc1 2325823707 BFDXBSXKKOVZFK-UHFFFAOYSA-N 386.908 5.009 0 50 GKAA Cc1cccc(NC(=O)c2ccccc2OCC(=O)c2ccc(Cl)cc2)c1 993178 JOTIGSOXIRJMAY-UHFFFAOYSA-N 379.843 5.162 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)CSc2ccc(Cl)cc2)c1 1142582 LGFMOABJEDPAJQ-UHFFFAOYSA-N 397.327 5.463 0 50 GKAA CCOC(=O)[C@H](Cc1cccc(Cl)c1Cl)Sc1nc2ccccc2[nH]1 1183649 ARADTKCLUDHUFK-HNNXBMFYSA-N 395.311 5.136 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)OCCOc1ccc(Cl)cc1Cl 1590764 ISKDHOAVECOKNX-UHFFFAOYSA-N 395.069 5.928 0 50 GKAA CCOC(=O)c1c(-c2cc(C)ccc2C)csc1NC(=O)c1ccc(F)cc1 2105465 SSNUFNDCHFWSIG-UHFFFAOYSA-N 397.471 5.600 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(C)cn3)c3cc(C)ccc3n2)cc1 6283968 ZADRNIJPNHFCOY-UHFFFAOYSA-N 381.479 5.728 0 50 GKAA CCCCN(Cc1ccccc1)[C@@H]1CCC(=O)N(Cc2ccc(F)cc2)CC1 12213865 WABRJFVMGZTOFC-HSZRJFAPSA-N 382.523 5.009 0 50 GKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)F)cc(-c4cccs4)nc32)cc1 20602872 ACGWGSXFMJSHMB-UHFFFAOYSA-N 397.450 5.973 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20603463 PBCJDHLYCAZRTH-NSHDSACASA-N 375.444 5.338 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1ccccc1SC 22077799 KTBJWTNAKBUVOH-UHFFFAOYSA-N 389.520 6.751 0 50 GKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@H](C)CO 96023979 KBRZWFSEAGKIMB-BSBZWLAMSA-N 385.592 5.961 0 50 GKAA in-vitro Cc1ccc(/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)o1 118920525 MFWNSDZRXMNLKW-KKJHWRNQSA-N 382.544 5.266 0 50 GKAA Cc1ccc(CSc2ccccc2NC(=O)N2CCC[C@](C)(O)CC2)cc1 299786759 XIHCXYZAJYWLHP-QFIPXVFZSA-N 384.545 5.056 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(NC(=O)c2cccs2)c1 1143399 LZYDHRXTPVDKTM-DHZHZOJOSA-N 382.872 5.306 0 50 GKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccc(F)cc1 1193598 YWKVUIJSJSTTCF-UHFFFAOYSA-N 375.446 5.045 0 50 GKAA Cc1ccc2c(C)nc(S[C@@H](C(=O)c3ccccc3)c3ccccc3)nc2c1 2190788 WQPKOZUXNMBWLU-HSZRJFAPSA-N 384.504 5.963 0 50 GKAA aggregator Cc1c(Cl)ccc2c(C(=O)N[C@H](C)[C@@H]3CCCO3)cc(-c3ccccc3)nc12 2867465 HXCPNLHYIOIFNZ-VFNWGFHPSA-N 394.902 5.161 0 50 GKAA C[C@H](CCc1ccccc1)NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2991554 PGEIFQJOOAWORK-AUSIDOKSSA-N 375.537 5.658 0 50 GKAA Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 4043262 LSZYWBGRRKAHPL-UHFFFAOYSA-N 382.799 5.104 0 50 GKAA biogenic O=C(C[C@H](NCc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1 4118414 RVYGDARILBXHBS-NRFANRHFSA-N 399.918 5.204 0 50 GKAA Cc1c(CCNC(=O)Nc2ccccc2)c2ccccc2n1Cc1ccccc1 4608335 LHAZOYQOCSJAME-UHFFFAOYSA-N 383.495 5.362 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1 5060170 WYOQBGUMDWHXBI-UHFFFAOYSA-N 383.831 5.402 0 50 GKAA CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 33830297 VPAXJOUATWLOPR-MFSJNOQSSA-N 380.484 5.150 0 50 GKAA endogenous,in-man Fc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(-c3ccc(F)cc3)p2)cc1 71784996 BZGYTHIHZIHRTQ-UHFFFAOYSA-N 394.788 8.199 0 50 GKAA Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(C)c(Cl)c3)n2)cc1Cl 85389098 RYPSONGPRXDGKO-UHFFFAOYSA-N 394.693 5.936 0 50 GKAA O=C(O)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 212355207 BYQULXPMSUDNFL-UHFFFAOYSA-N 376.455 6.392 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 248248364 NOSGYGLPTRYOMJ-RXVVDRJESA-N 396.899 5.652 0 50 GKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 1875323041 UIJQRRKQEWBUNM-UHFFFAOYSA-N 388.316 5.235 0 50 GKAA O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1ccc(Cl)s1 1875343351 YIIPOIGUKQBOLW-UHFFFAOYSA-N 389.267 5.246 0 50 GKAA Oc1ccc(C(c2ccc(O)cc2)C(c2ccc(O)cc2)c2ccc(O)cc2)cc1 643086 HDPBBNNDDQOWPJ-UHFFFAOYSA-N 398.458 5.473 0 50 GKAA in-vitro COc1ccc(OC)c(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 1111933 QJMYGPCGSQAEFI-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc5ccccc5c4)cc3)oc2c1 1209789 TUJJOHOKFNHKLJ-UHFFFAOYSA-N 378.431 6.209 0 50 GKAA CCOc1cc2c3c(c1)[C@]1(Nc4ccccc4S1)C(=O)N3C(C)(C)C[C@H]2C 2241948 ZCCJQTFZEZPWFV-MCMMXHMISA-N 380.513 5.088 0 50 GKAA CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)/C=C/c1ccccc1 2250362 SGKRSEJXFICULY-SRUCCPAXSA-N 381.519 6.221 0 50 GKAA CCCC[C@H](CC)C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 2990687 PAQKWUIIWVFBSJ-INIZCTEOSA-N 398.503 5.111 0 50 GKAA CC1(C)Oc2ccc(Br)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 4309638 ICFNXJLZRMYOMN-MRXNPFEDSA-N 391.696 5.382 0 50 GKAA C/C=C/COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4912174 NERFKCFNRRSNBD-DKRLNXSXSA-N 379.500 5.266 0 50 GKAA c1ccc(N[C@@H](c2ccccc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 5331914 NVNWNXYTWLXPKS-UIOOFZCWSA-N 390.490 5.874 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)nc3oc(-c4ccccc4)nc23)cc1 5570192 FPLWYYDFXFNGHK-UHFFFAOYSA-N 378.431 6.232 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1 5673464 QDHTWZIMHLUENP-SIKLNZKXSA-N 376.481 5.389 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)C(=O)O 8860412 ZECSOKFEQQDUCP-NOAXEJSESA-N 375.553 5.721 0 50 GKAA in-vitro Cc1ccc2nc(-c3ccc(F)cc3)c(CN[C@H]3CCOC(C)(C)C3)cc2c1 15066631 IWZHEXOWZIHZPL-NRFANRHFSA-N 378.491 5.397 0 50 GKAA O=C(Oc1cncc2ccccc12)c1cn(CC2CCCCC2)c2ccccc12 95726734 RTMDZYWZLPOXLY-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 253614921 JVKYZPBMZPJNAJ-BARYTOTPSA-N 397.647 5.655 0 50 GKAA CC(C)c1ccc(C(=O)N2CCC[C@@H]2c2nc(-c3ccccc3Cl)no2)cc1 263616131 HFWSANIYIGIQJR-LJQANCHMSA-N 395.890 5.491 0 50 GKAA COc1ccc(OC)c(NC(=O)Oc2ccc(-c3ccccc3)cc2Cl)c1 641547 NNRSZHPCXGERKF-UHFFFAOYSA-N 383.831 5.635 0 50 GKAA c1ccc(-c2oc3ncn4nc(-c5ccco5)nc4c3c2-c2ccccc2)cc1 1000357 UWQSPMMPLDPYDJ-UHFFFAOYSA-N 378.391 5.465 0 50 GKAA Cc1ccc(C)c(NS(=O)(=O)c2ccc(Br)c3ccccc23)c1 1050103 AJJXGVRPGBSIIH-UHFFFAOYSA-N 390.302 5.020 0 50 GKAA Cc1cc(NC(=O)c2cccc(OCc3ccccc3)c2)ccc1Br 1156923 OKQXNRCAYZKAPY-UHFFFAOYSA-N 396.284 5.589 0 50 GKAA CCCOc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)c2ccccc12 1925612 VYRBDJUXFVXZKV-UHFFFAOYSA-N 389.904 5.391 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC3(C)C)cc1 5499972 YBTZOYWFTIGTRH-KRWDZBQOSA-N 377.271 5.282 0 50 GKAA Cc1oc(-c2cc(F)ccc2F)nc1CN(C)Cc1cccc2cnccc12 12582733 XFIHJOGHHAMVIM-UHFFFAOYSA-N 379.410 5.108 0 50 GKAA CC(=O)c1cccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(C)n2)c1 19837611 PAURTWYSGJPDCE-SANMLTNESA-N 395.506 5.222 0 50 GKAA CCOCCOCc1cccc(NC(=O)c2ccc(-c3ccccc3F)o2)c1C 175286183 WNEGZXMSJBQVRP-UHFFFAOYSA-N 397.446 5.200 0 50 GKAA Cc1nc(C(C)C)sc1[C@H](C)N(C)C(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 221977053 RCVXHAVDISNHEE-MJBXVCDLSA-N 391.503 5.398 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@]1([C@@H]2C[C@H](C)CC[C@@H]2C(C)C)OC[C@H](CCO)O1 242548465 LMHCQSYOFZFRMI-BEQVGBRFSA-N 394.640 5.897 0 50 GKAA Cc1cc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2)ccc1Br 634891 LYRUZEVWVPEXMU-HXUWFJFHSA-N 393.284 5.529 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1 842363 IDKXPYMVWUAJIU-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1cccc(C)c1 1193733 CKFMFMMGWJAKPO-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA O=C(CSc1ncnc2scc(-c3ccc(Cl)cc3)c12)c1ccccc1 1911877 LGZBKTIWONCBKM-UHFFFAOYSA-N 396.924 5.987 0 50 GKAA c1ccc(-c2ccc(Oc3cc(-n4cccn4)nc(-c4ccccc4)n3)cc2)cc1 2496894 AHGCSTAGJNABIL-UHFFFAOYSA-N 390.446 5.789 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1c(F)c(F)c(F)c(F)c1F 2742484 DELFTKWKBFTSDX-DUXPYHPUSA-N 382.115 5.341 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccc5ccccc5c4)c3C)nc2c1 2935863 QWPKLPWRNQLJDY-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C 4686588 WGBVGEACRNRQHE-UWJYYQICSA-N 392.499 5.124 0 50 GKAA CCCCCC[C@@]1(C)Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 5502415 FZKULYFBGDSOKG-JTHBVZDNSA-N 382.935 6.570 0 50 GKAA O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1sc2ccccc2c1Cl 12138533 IJYVCUXWPGIJMZ-UHFFFAOYSA-N 384.888 5.043 0 50 GKAA COc1ccc(Nc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)cc1 18265661 WARXUMMNHCDWMB-UHFFFAOYSA-N 376.843 5.601 0 50 GKAA O=S(=O)(Oc1c(Cl)cc(Cl)cc1Cl)c1ccc2ccccc2c1 40566654 WPYFRQNDGSAIBZ-UHFFFAOYSA-N 387.671 5.568 0 50 GKAA in-vitro O[C@@H](Cn1cnc(-c2ccccc2)c1-c1cc2ccccc2o1)c1cccnc1 65405753 IOWNEJNHMJAFBR-FQEVSTJZSA-N 381.435 5.092 0 50 GKAA O=C1CCCCC1(C(=O)c1ccccc1Cl)C(=O)c1ccccc1Cl 71770302 XOMMKXZSRRYEQX-UHFFFAOYSA-N 375.251 5.189 0 50 GKAA C[C@@H](c1ccccn1)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 72411256 ZQKRPJYHBQMKJM-IBGZPJMESA-N 398.510 5.467 0 50 GKAA Cc1ccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nn1 72441445 YBZRNDWQFJORIK-UHFFFAOYSA-N 388.349 5.240 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2F)cc1 248375428 ATVYIZLNFPIXMI-UPVQGACJSA-N 388.442 5.467 0 50 GKAA COC1(OC)CC2(CN(C(=O)Nc3ccccc3C(C)C)[C@H]2c2ccccc2)C1 1875340409 ZYBFTSGLZAZFPH-NRFANRHFSA-N 394.515 5.168 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 856120 ZRMUBTRKHFBKIK-UHFFFAOYSA-N 381.435 5.113 0 50 GKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1 1166911 DRCMTAQFKUMUPA-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2ccco2)c1 1185033 ZAOYSQVZUJMIHZ-UHFFFAOYSA-N 375.211 5.091 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc2ccccc12 2836014 ZNBMOLYWJZRVHF-KBMIEXCESA-N 392.502 6.432 0 50 GKAA Cc1ccc(Cl)c(OCCOCCn2c3ccccc3c3ccccc32)c1 2992147 JZTGBPFMYHVEFZ-UHFFFAOYSA-N 379.887 5.852 0 50 GKAA Clc1ccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)cc1Cl 4011989 WIQWLODHWXEDMJ-HRBBJJPOSA-N 393.317 7.014 0 50 GKAA CC[C@@]1(C)C[C@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1 4027671 RZCWUQPCGKDIRD-LOSJGSFVSA-N 397.559 5.101 0 50 GKAA biogenic COc1cc2c(cc1NC(=O)COc1ccc(C)cc1C)oc1ccccc12 4704980 VLAGWTZHYMDTMW-UHFFFAOYSA-N 375.424 5.229 0 50 GKAA CN(C)c1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)[C@@H]2CCCCC2=O)cc1 4755559 VNMIXYQKYVEQLC-LEWJYISDSA-N 383.919 5.522 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)s3)nc21 20603952 DUKJHRUBWUDFIY-MRVPVSSYSA-N 381.473 5.400 0 50 GKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3cccs3)cc(C(F)F)c12 20604120 QPRYXDWOHNLTHS-UHFFFAOYSA-N 387.430 6.349 0 50 GKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](c3cccnc3)[C@H]1[C@H]2C 245312909 YQRAOGFHOGQIAY-UIGCHTQASA-N 392.499 5.236 0 50 GKAA O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@H]1C[C@@H]1c1ccccc1 1775976613 SDOUPKZDYGGIHM-UXHICEINSA-N 399.421 5.545 0 50 GKAA O=C(N[C@H]1CC[C@H](Cc2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866488 MUMOLZWRIIZWHG-CMCXCUNFSA-N 382.935 5.297 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1cc(Cl)cc(Cl)c1 2325871725 WNXRKHVTEBUHTP-HXUWFJFHSA-N 385.294 5.448 0 50 GKAA CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)cc1 947658 VKUCGEOCFJCKFR-UHFFFAOYSA-N 375.453 5.417 0 50 GKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1OC 2292855 GDQRIMDLFSTATI-NRFANRHFSA-N 394.858 5.128 0 50 GKAA Cc1ccc(NC(=O)Nc2ccc(Br)cc2)c2c1CC(C)(C)O2 4104974 BXDJAIPVNMTOSN-UHFFFAOYSA-N 375.266 5.115 0 50 GKAA O=C(O)CCCC(=O)Nc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 4949621 XDVXHHGMAGTJKA-UHFFFAOYSA-N 375.424 5.339 0 50 GKAA Cc1nc(NCc2ccsc2)sc1-c1ccn(C2Cc3ccccc3C2)n1 12183992 UPSPNBHTFMULGO-UHFFFAOYSA-N 392.553 5.329 0 50 GKAA Fc1ccc(-n2cc(CNCc3ccco3)c(-c3ccccc3Cl)n2)cc1 12593996 WAIQXLPGNXQMSM-UHFFFAOYSA-N 381.838 5.215 0 50 GKAA Cc1cc(C(=O)N2CCCC[C@H]2c2ccccc2)c2c(-c3ccccc3)noc2n1 13641749 FFSNGTPCTKNSBU-NRFANRHFSA-N 397.478 5.566 0 50 GKAA O=C(CC1c2ccccc2CCc2ccccc21)N1CCC[C@@H]1c1nccs1 20854699 JKGOAWIXARDMLR-JOCHJYFZSA-N 388.536 5.127 0 50 GKAA Brc1ccc([C@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 39959750 XRWUFQZNXCGKOK-GOSISDBHSA-N 383.314 5.866 0 50 GKAA O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2ccc(O)cc12 95705023 OLTHGHIBQIQLMQ-UHFFFAOYSA-N 375.443 5.871 0 50 GKAA in-vitro c1ccc2c(c1)O[C@@H](c1ccncc1)N1N=C(c3ccc4ccccc4c3)C[C@@H]21 100727326 GMMXTGPWIQNKIJ-ZCYQVOJMSA-N 377.447 5.477 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C)[C@](C)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118915810 CYQDBDOFCYSROZ-DBLKQWTHSA-N 386.576 5.722 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=C\c1cccs1)[C@@H]2O 118916030 VBRMEHQXAMZRMQ-CABAOGIISA-N 386.601 5.506 0 50 GKAA CCCCCC[C@H](C)OB(O[C@H](C)CCCCCC)O[C@H](C)CCCCCC 169808269 CNZRYPUWXCLTAW-SMIHKQSGSA-N 398.481 8.098 0 50 GKAA COc1ccc(NC(=O)[C@H](C)N[C@@H](C)c2ccc3ccccc3c2)cc1Cl 2325720496 STYOSQBCPCPRFB-GJZGRUSLSA-N 382.891 5.180 0 50 GKAA CSc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCC4)cc1 664493 GOVYDMHVKOEPSS-UHFFFAOYSA-N 383.542 5.122 0 50 GKAA CCOc1cc(C(=O)Nc2c(CC)cccc2CC)cc(OCC)c1OCC 951826 FTIHXOMRHIKPOS-UHFFFAOYSA-N 385.504 5.260 0 50 GKAA CCc1ccc(N2C(=O)c3ccc(Oc4ccc(Cl)cc4)cc3C2=O)cc1 1118071 WSQBHJCFGNGECP-UHFFFAOYSA-N 377.827 5.495 0 50 GKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c(C)c1 1145907 FIKWGGGRQXYQQB-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA COc1ccc(CCNc2ncnc3scc(-c4ccccc4)c23)cc1OC 1153700 GNGAYBMHGWMAEJ-UHFFFAOYSA-N 391.496 5.030 0 50 GKAA COc1ccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1OC 1167687 HKWVZTQPQPWSSP-XMHGGMMESA-N 393.870 5.537 0 50 GKAA O=C(COc1ccc(Br)cc1)Nc1ccccc1-c1ccccc1 1215780 PXHKSLPULZAZHF-UHFFFAOYSA-N 382.257 5.134 0 50 GKAA CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccc(C)cc1 2388951 PTLVCXQQFITKIL-JOCHJYFZSA-N 389.476 6.932 0 50 GKAA Cc1oc2cc(OCc3ccc(Cl)cc3)ccc2c(=O)c1-c1ccccc1 2405394 IXIOBOGKPFCHFD-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA biogenic O=C(N[C@@H](c1ccccc1)c1ccc2c3c(cccc13)CC2)c1ccccc1Cl 2845661 QVCICGKJOCYJEC-VWLOTQADSA-N 397.905 6.111 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)Nc1ccccc1-2 2912975 RQGXHDQOIAMVBM-SFHVURJKSA-N 398.919 5.587 0 50 GKAA COc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1Cl 2983237 GTQIKMLGSINXHL-UHFFFAOYSA-N 388.678 5.453 0 50 GKAA CN(C)c1ccc([C@H](CC(=O)c2ccc(Cl)cc2)[C@@H]2CCCCC2=O)cc1 4755560 VNMIXYQKYVEQLC-SFTDATJTSA-N 383.919 5.522 0 50 GKAA COc1cc(C)c(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1C 5032540 DPDJHAFHOGTPNB-DEOSSOPVSA-N 388.555 5.858 0 50 GKAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(C(=O)CCCc2cccs2)C1 12701990 XDWZBKZXNIIVAC-INIZCTEOSA-N 389.948 5.154 0 50 GKAA COC(=O)c1sc2cc(NC(=S)N3C[C@@H](C)C[C@@H](C)C3)ccc2c1Cl 17081207 VDMMYDFYACGEGR-PHIMTYICSA-N 396.965 5.016 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(C(F)(F)F)cc2)[C@@H]3CCC1 55447671 LPYCRSDEHJIWIV-JOCHJYFZSA-N 398.472 6.252 0 50 GKAA CSc1ccc2c(C)cc(N3CCC(c4nccn4CC4CC4)CC3)nc2c1 95519264 YAQKGIKKQDBCKY-UHFFFAOYSA-N 392.572 5.256 0 50 GKAA Cc1nccn1-c1ccc(NC(=O)N(Cc2ccsc2)C2CCCC2)cc1 96164253 VPBOFUFKROCATC-UHFFFAOYSA-N 380.517 5.219 0 50 GKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5ccc(F)cc5F)(C4)C2)C3)cc1 100483644 WTIUYARUCDAMAZ-WADIDORASA-N 381.466 5.750 0 50 GKAA O=C(Nc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 165300555 JOYZLNMKYZNWTJ-XOLQFJJLSA-N 395.506 5.630 0 50 GKAA CCOc1cccc2c1O[C@@H](c1cccc(F)c1)N1N=C(c3cccs3)C[C@@H]21 169685712 AWTTYLHOPGXPID-AVRDEDQJSA-N 394.471 5.528 0 50 GKAA COc1ccc([C@H]2CCCCCN2C(=O)Nc2c(C)cccc2C(C)C)cc1 170620630 CKIBINFRWKCEMV-JOCHJYFZSA-N 380.532 6.276 0 50 GKAA CCCC[C@@H](CC)COB(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC 254762856 DLVYHYUFIXLWKV-WXFUMESZSA-N 398.481 7.670 0 50 GKAA COC(=O)c1cc(Cc2ccccc2)sc1NC(=O)c1cccc(Cl)c1 662938 SLCMQQDRPKGEBL-UHFFFAOYSA-N 385.872 5.031 0 50 GKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c2c1 1068244 XGXPGDFFPYJEEC-LJQANCHMSA-N 395.506 5.713 0 50 GKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)nc2c1 1185107 UCEAVAICYPCKKQ-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA COc1ccc([C@@H](Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1 2290008 GMHJKLKSBBMHBE-FQEVSTJZSA-N 377.421 5.849 0 50 GKAA O=C(O)c1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Br)cc2)c1 2506831 APLDOGUHCNVFLZ-UHFFFAOYSA-N 388.648 5.530 0 50 GKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccccc1C(F)(F)F 3080950 VWWBFINJFLSKMD-UHFFFAOYSA-N 398.595 5.683 0 50 GKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)c1 4309599 VMDBPNNUEHBEAV-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(Sc2ccc(Cl)cc2)o1 4664746 RJCUVTSPLCJZSI-ATVHPVEESA-N 381.840 5.429 0 50 GKAA CC[C@H]1CCc2sc(C(=O)NCc3csc(-c4cccc(C)c4)n3)cc2C1 6489684 RRECYCHAAAZWKP-HNNXBMFYSA-N 396.581 5.625 0 50 GKAA Cn1c(S)nnc1-c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12 17079048 OSGBFQGIQHKMJK-UHFFFAOYSA-N 387.295 5.293 0 50 GKAA O=C1[C@@H](c2ccccc2)c2ccccc2N1N(Cc1ccccc1)c1ccccc1 101173472 XIWAHDGGHWYYSJ-SANMLTNESA-N 390.486 5.787 0 50 GKAA CC(C)(NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nccs1 170629354 JDODDJDIPWOHJE-UHFFFAOYSA-N 397.344 5.238 0 50 GKAA C[C@@H](c1ccccc1)N1CC[C@@H](NC(=O)c2sccc2-c2ccc(F)cc2)C1 229159748 CJUOCLDYUCOARO-OXJNMPFZSA-N 394.515 5.120 0 50 GKAA COc1cccc(-c2ncc(-c3nccn3CCCC[C@H]3CCCO3)s2)c1 1857682218 SGGFGDWUWANWHS-KRWDZBQOSA-N 383.517 5.032 0 50 GKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1Br 641019 DKSBQQIDBPDILH-UHFFFAOYSA-N 379.468 5.662 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1cccc(NC(=S)Nc2ccc(F)cc2)c1 1087081 NOEWTUBPCKPZGS-UHFFFAOYSA-N 399.878 5.540 0 50 GKAA Cc1cccc(-c2noc(COc3ccc(Br)cc3Cl)n2)c1 1168967 WJVQGDOUPYFSHR-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA COc1cccc(NC(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)c1 2879261 MZRBEXFJJIZZMA-UHFFFAOYSA-N 395.764 5.880 0 50 GKAA Cn1c(COc2ccc(C(C)(C)C)cc2)nnc1SCc1ccc(F)cc1 6825963 RQNRWZYDIXJMSR-UHFFFAOYSA-N 385.508 5.123 0 50 GKAA C[C@@H](Oc1ccccc1F)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 8586736 OVFKIPLRRBYXAK-CQSZACIVSA-N 392.455 5.508 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N3C[C@@H](C)C[C@@H](C)C3)cc(-c3ccccn3)nc12 17721769 XOHWSZBHBVTZGG-GASCZTMLSA-N 393.918 5.377 0 50 GKAA CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(NCC(C)C)C1 44125808 OJLULESONDKAAN-ZEQRLZLVSA-N 395.720 5.999 0 50 GKAA Cc1n[nH]c(C)c1Cn1cnc(-c2ccccc2)c1-c1cccc2cnccc12 67588808 OSYMBAGANZSPLU-UHFFFAOYSA-N 379.467 5.154 0 50 GKAA CC(=O)c1ccc(C(C)(C)C)cc1N[N+](=O)c1cc(C(C)(C)C)ccc1C(C)=O 334157471 ISEBJKMTGSGGKW-UHFFFAOYSA-O 395.523 6.124 0 50 GKAA Cc1nc(-c2cccc(Cl)c2)[nH]c1C(=O)OCC1(c2ccccc2)CCCC1 1875343242 GQNXBPARHWGXTK-UHFFFAOYSA-N 394.902 5.707 0 50 GKAA Cc1cc(NC(=O)c2cc3ccccc3n2Cc2ccccc2F)cc2n[nH]cc12 2325862144 KQRNESSZKNVHRX-UHFFFAOYSA-N 398.441 5.266 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OC)cc12 623899 SNQYVFZLLSKBQL-UHFFFAOYSA-N 375.218 5.048 0 50 GKAA biogenic O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)n2ccc3ccccc3c12 632561 NBSFNWQIUIPLIF-UHFFFAOYSA-N 375.427 5.555 0 50 GKAA Cc1cc(C)cc(-c2nc3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3o2)c1 1104859 BRBGDRUODYUBDQ-UHFFFAOYSA-N 386.407 5.093 0 50 GKAA CCCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1-c1ccccc1 1146199 KCLZBMYPIRWZNS-UHFFFAOYSA-N 394.544 5.011 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Nc3ncccc3C)c3ccccc3n2)cc1 1199942 XBXWMNSHEPJEIG-UHFFFAOYSA-N 383.451 5.256 0 50 GKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CCCC2 1776645 CQGYLSAFNRLRDJ-SDNWHVSQSA-N 397.540 5.579 0 50 GKAA Cc1cc(C)c(NC(=O)[C@H](C)Oc2ccc(-c3ccccc3)cc2)c(Cl)c1 1787275 MNGCBLYRXGOOAY-KRWDZBQOSA-N 379.887 6.030 0 50 GKAA Cc1ccc2c(c1)-c1c(sn(-c3cccc(Cl)c3)c1=S)C(C)(C)N2C 2055932 PTMBHGLSOGWDNW-UHFFFAOYSA-N 386.973 6.582 0 50 GKAA COc1cccc(C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)c1 2092160 NHBLVYMMZNXZDJ-SANMLTNESA-N 385.507 5.830 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1csc2c1CC[C@H](C(C)(C)C)C2 2755040 MHZPZIDDJAOXMP-INIZCTEOSA-N 399.600 6.458 0 50 GKAA CC(C)Oc1cccc(-c2cc(C(=O)Nc3ccccn3)c3ccccc3n2)c1 2867714 AQABGMKNNJYKBZ-UHFFFAOYSA-N 383.451 5.336 0 50 GKAA O=C(Nc1ccccc1Br)c1ccc(-c2ccccc2Cl)o1 4542034 RDNDZGVHHSNRGU-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA CCc1nc(C)c(CN2CC[C@H](c3ccc(F)cc3F)Sc3ccccc32)[nH]1 12242562 DKTGBNIRNPLHBL-HXUWFJFHSA-N 399.510 5.802 0 50 GKAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)C1CC(C)(C)NC(C)(C)C1 23339397 LLUOKERBCRBDFQ-UHFFFAOYSA-N 391.559 5.544 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccc(C)cc3C)cc2)n1 64801263 GZHKHRKREUSGHH-UHFFFAOYSA-N 390.491 5.221 0 50 GKAA CCOC(=O)c1ccc2c(c1)C(C)(C)C[C@H](c1cccc(Br)c1)N2 168766740 SFIFXZBEPPKTSW-GOSISDBHSA-N 388.305 5.460 0 50 GKAA C[C@H]1Cc2ccccc2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221967812 FVZLSTRGHJGDBP-XJKVJRSZSA-N 388.349 5.088 0 50 GKAA O=C(c1cnc(-c2ccccc2)s1)N1CC[C@@H](C(F)(F)F)C2(CCC2)C1 225766207 QBCGAVHCYUFUHO-OAHLLOKOSA-N 380.435 5.005 0 50 GKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3ccc(F)cc3)C[C@@H]12 247974091 VTBAPUUHNSNVFF-LHAFHPSLSA-N 392.514 5.745 0 50 GKAA Cc1ccc2oc(C(=O)Nc3ccc(Oc4ccccc4Cl)cc3)c(C)c2c1 252482784 DNPSRGVOOQXJNR-UHFFFAOYSA-N 391.854 6.748 0 50 GKAA O=C(NCc1ccc(Cl)cc1)N[C@@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875306308 ZXIGUOKFGCNFJB-FUHWJXTLSA-N 396.840 5.494 0 50 GKAA CCC[C@H](N[C@@H](C)CC1C[C@@H]2CC[C@H](C1)N2)c1ccc(Oc2ccccc2)cc1 1875343557 NBNPBGJAJAQYJP-MSDJRHHLSA-N 392.587 6.219 0 50 GKAA COC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCCCC2 656857 VEMCUVHRAIGNCL-UHFFFAOYSA-N 378.881 5.101 0 50 GKAA C[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2cccc3cccc1c23 1059286 HAPJSAAEZQWSJX-NSHDSACASA-N 385.250 5.134 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(C)c(C)c1 1777886 FVRPSUUGWOVLON-UHFFFAOYSA-N 379.481 5.461 0 50 GKAA Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 2030652 GHDBFGUOBVYEOV-UHFFFAOYSA-N 387.280 6.240 0 50 GKAA O=C(Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)c1ccc(F)cc1 4978719 JBGHUGBWJCXIKX-UHFFFAOYSA-N 392.474 5.233 0 50 GKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 5716129 NMNLHKNOQDKXRI-FXAWDEMLSA-N 385.250 5.829 0 50 GKAA Cc1nnc(Sc2c(-c3ccccc3)c3ccc(Cl)cc3[nH]c2=O)s1 8686107 XMYPNMUUPZJNLQ-UHFFFAOYSA-N 385.901 5.160 0 50 GKAA O=C(C1CCCCC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1 11662224 QLIUWORDMXIOSH-QHCPKHFHSA-N 376.475 5.361 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN3CCC(c4ccncc4)CC3)ccc2c1 12446453 BHHDSICRVAYHGS-UHFFFAOYSA-N 398.510 5.013 0 50 GKAA Cc1cc(NC(=O)N2CCC[C@H]2c2ccc(F)cc2)ccc1Br 36620807 FOTYNYVIURXTPN-KRWDZBQOSA-N 377.257 5.266 0 50 GKAA Brc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1 82048342 JBEQRROTSDUCGC-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro CCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 245189266 IPZYMJXCIXOKQD-MXVIHJGJSA-N 380.528 6.769 0 50 GKAA Cc1ccc(-c2c([C@@H]3CCC(=O)N3Cc3ccccc3)c3ccccc3n2C)cc1 334163645 ZPWGUCOMNHJWJQ-DEOSSOPVSA-N 394.518 6.017 0 50 GKAA C[C@H](CC(=O)c1cccs1)NC(=O)c1sc2cc(Cl)ccc2c1Cl 1875310441 PLUGXXUUZCIGIC-SECBINFHSA-N 398.336 5.661 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(C(F)(F)F)ccc1O 1875343054 ONLWJMNRVGTAAJ-UHFFFAOYSA-N 385.385 5.572 0 50 GKAA Fc1cc(F)cc(Oc2ccc(CNc3ccccc3N3CCCC3)cc2)c1 2325759391 DFMDWBUFKLOUTF-UHFFFAOYSA-N 380.438 5.969 0 50 GKAA COc1cc(/C=C/C(=O)Nc2c(C)cccc2C)ccc1OCc1ccccc1 951252 FZXRKEBCSLOOMP-FYWRMAATSA-N 387.479 5.543 0 50 GKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(OC2CCCC2)cc1 1002821 JBVZDWRRIIQWKP-UHFFFAOYSA-N 383.797 5.933 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1 1207737 JNEKCKSPMVOOHS-UHFFFAOYSA-N 387.439 5.177 0 50 GKAA S=C(NCCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)cc1 1214111 WSKQJKVCLZTFGA-UHFFFAOYSA-N 380.944 5.849 0 50 GKAA aggregator CC(C)Nc1nc(Sc2ccc(Br)cc2)cc(C(F)(F)F)n1 1396765 BFVUNRKCKJLLAZ-UHFFFAOYSA-N 392.244 5.229 0 50 GKAA CCc1ccc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)cc1 2361456 UYDRGOFKGZTZAS-UHFFFAOYSA-N 380.582 6.775 0 50 GKAA O=C(OCc1cccc(Cl)c1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2845064 CFRYINMJIIGJNW-UHFFFAOYSA-N 390.826 5.414 0 50 GKAA Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)c1cccc(Cl)c1Cl 2982471 NTXHAXRUHBOZCX-UHFFFAOYSA-N 398.249 5.757 0 50 GKAA COc1ccc(CNCC[C@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1 4027191 DBOUKUPGIYVACZ-IRLDBZIGSA-N 397.559 5.173 0 50 GKAA biogenic CC(C)CCC[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 4262223 QYIXCDOBOSTCEI-QCYZZNICSA-N 388.680 7.469 0 50 GKAA endogenous,in-man COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCCCC2)c1 4715939 AWZFIPBHPZDISP-FQEVSTJZSA-N 382.891 5.553 0 50 GKAA COc1cc2c(cc1NC(=O)[C@H](C)Oc1ccccc1OC)oc1ccccc12 4777386 LGQIQEYDMKLVDC-AWEZNQCLSA-N 391.423 5.009 0 50 GKAA O=c1oc2cc(OCc3ccc(Cl)cc3Cl)c(Cl)cc2c2c1CCC2 5214138 WDVWQJLBYDQVJC-UHFFFAOYSA-N 395.669 5.821 0 50 GKAA CCOc1ccccc1-c1nc(CN(C)Cc2cccc3cnccc23)c(C)o1 11661433 IZLLSNIRGPVFHO-UHFFFAOYSA-N 387.483 5.229 0 50 GKAA Cc1nc2ccccc2n1C(=O)c1cc(-c2ccccc2Cl)nc2ccccc12 13285158 VYKJQXLNTVMBJX-UHFFFAOYSA-N 397.865 5.902 0 50 GKAA Cc1cccc(Cn2nc(C)c(NC(=O)Nc3cccc(Cl)c3C)c2C)c1 13331436 UGWSHWAHYXPZLC-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA Cc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc12 23634083 YVWMUJIZGNVAAU-UHFFFAOYSA-N 393.534 5.455 0 50 GKAA CCOC(=O)c1ccc(/C=C\c2ccc3ccccc3c2)c(Br)c1 43763763 QLYOVXMZUZFGOL-NTMALXAHSA-N 381.269 5.949 0 50 GKAA Cc1cccc(-c2nc3n(c2Br)NC(c2ccccc2)=CS3)c1 632943 NOOVXTGKGXKQCA-UHFFFAOYSA-N 384.302 5.269 0 50 GKAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1ccc(Cl)cc1Cl 640700 BLEQNKAMZKJURL-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CN1CCCCC1 849820 QZINAKTUAROPKI-UHFFFAOYSA-N 390.599 5.274 0 50 GKAA Cc1ccc(-c2cc(C(=O)Oc3ccc(C=O)cc3)c3ccccc3n2)cc1C 1171235 STKDLZDGKSAQLJ-UHFFFAOYSA-N 381.431 5.550 0 50 GKAA C[C@H]1C[C@@H](N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)c2ccccc2N1 2279373 TVVUJDXOTKHZLJ-UQBPGWFLSA-N 398.550 6.576 0 50 GKAA CCc1nc2sc(C(=O)c3ccc(C(C)C)cc3)c(N)c2c2c1CCCC2 2520454 JBUVRLDUSHJXDY-UHFFFAOYSA-N 378.541 5.674 0 50 GKAA Cc1ccc(NC(=O)c2ccn(COc3ccc(Cl)cc3Cl)n2)cc1C 2796550 KDGJNGUCHHCUPI-UHFFFAOYSA-N 390.270 5.096 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N[C@@H](C)[C@H]3CCCO3)cc(-c3ccccc3)nc12 2867462 HXCPNLHYIOIFNZ-YCRPNKLZSA-N 394.902 5.161 0 50 GKAA COc1cc(C(=O)Nc2ccccc2C)ccc1OCc1ccc(Cl)cc1 2978504 JBYICEAGAGOLIG-UHFFFAOYSA-N 381.859 5.488 0 50 GKAA CCOc1ccccc1C(=O)Oc1ccc2cc(-c3ccccc3)c(=O)oc2c1 4821144 MERFWOVXSGASLP-UHFFFAOYSA-N 386.403 5.078 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccc(Cl)cc2Cl)n1-c1ccccc1 4940136 ZYTCCVULHXRVLS-ACCUITESSA-N 393.273 5.863 0 50 GKAA CC(C)(C)C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 5283976 NRELRSBWPYEYSN-UHFFFAOYSA-N 378.539 7.021 0 50 GKAA CCCCn1c([C@@H](Cc2ccccc2)n2nnc3ccccc32)cc2ccccc21 5310469 WCJXVQUGNBIWCT-AREMUKBSSA-N 394.522 6.018 0 50 GKAA O=C(Nc1cnc2ccccc2c1)c1ccccc1SCc1ccc(F)cc1 5395236 BIDMSIFLYOIGIA-UHFFFAOYSA-N 388.467 5.919 0 50 GKAA CCCCOC(=O)c1c(N)n([C@H](C)CCCC(C)C)c2nc3ccccc3nc12 6042682 CZWUOGTVLZPDCK-MRXNPFEDSA-N 396.535 5.511 0 50 GKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 15432250 MFYNKJXCUYOJRD-UHFFFAOYSA-N 391.254 5.430 0 50 GKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)CO 96300370 KBRZWFSEAGKIMB-OIGNTKMASA-N 385.592 5.961 0 50 GKAA in-vitro COc1ccc([C@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cc1OC 100649416 AAUBMDGEUAQEBH-JOCHJYFZSA-N 378.472 5.575 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@@H]3CC[C@]21C 257348363 DWWLKKOAXHJOTL-WVAJBCRNSA-N 380.660 8.216 0 50 GKAA Cc1ccc(Oc2ccccc2CN[C@H]2CCSc3c(F)cccc32)cc1 1776004953 UDLJGFFSXGWMKG-NRFANRHFSA-N 379.500 6.253 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc(C(F)(F)F)n1 2325852702 PEEQZWNWIFGGIB-UHFFFAOYSA-N 391.370 5.347 0 50 GKAA C[C@H](OC(=O)c1cc(O)cc(C(F)(F)F)c1)c1ccccc1Br 2325874620 ULZATCDSJFXJOJ-VIFPVBQESA-N 389.167 5.092 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc(C)cc2)n2cnc(-c3ccc(C)cc3)cc12 633240 CFBVHMFRJIDLNR-UHFFFAOYSA-N 398.462 5.026 0 50 GKAA Cc1cccc(C(=O)Nc2c(C)nn(Cc3c(Cl)cccc3Cl)c2C)c1 679873 TVOPMDYXJPTTHY-UHFFFAOYSA-N 388.298 5.416 0 50 GKAA Cc1ccc(Oc2coc3cc(OC(=O)/C=C/c4ccccc4)ccc3c2=O)cc1 954157 XUSPWXSXRRTRTF-NTEUORMPSA-N 398.414 5.513 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 1087141 IRJSEDXHIKGWBZ-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)c1ccc(C)c(Cl)c1 1124242 VGTBSYBHBFPNLO-UHFFFAOYSA-N 394.858 5.162 0 50 GKAA Cc1ccc(COc2ccc(Cl)cc2/C=C2/SC(=S)N=C2O)cc1 1181323 HAAYFEJFWDJBJB-CXUHLZMHSA-N 375.902 5.557 0 50 GKAA CC1=CC(C)(C)N(C(=O)CSc2nc3ccccc3s2)c2cc(C)ccc21 1191561 HZXILLSGMBEUHP-UHFFFAOYSA-N 394.565 5.926 0 50 GKAA Cc1nn2c(-c3cccs3)cc(C(F)(F)F)nc2c1-c1ccc(Cl)cc1 1198344 ZTXWWQNLFNDHHF-UHFFFAOYSA-N 393.821 6.105 0 50 GKAA O=C(O)c1cnc(-c2ccccc2)nc1Sc1cccc(C(F)(F)F)c1 1386399 UKOICXQVYVTYLP-UHFFFAOYSA-N 376.359 5.012 0 50 GKAA Cc1ccccc1OCCCCOc1ccc(C(=O)NCc2ccccc2)cc1 1791551 JSXIEDOPQPFZTN-UHFFFAOYSA-N 389.495 5.163 0 50 GKAA CCn1c2ccccc2c2cc(NC(=S)NC(=O)c3ccc(C)cc3)ccc21 2860605 GJVOFLQXSZOVGL-UHFFFAOYSA-N 387.508 5.250 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 5046835 QZDBMENROXMOFS-UHFFFAOYSA-N 378.884 5.798 0 50 GKAA CCc1ccc(CN(C)C(=O)c2ccc3nc(C4CCCCC4)oc3c2)nc1 15067592 SHUBXRIYCMNKDW-UHFFFAOYSA-N 377.488 5.105 0 50 GKAA CCc1nccc(-c2c(-c3ccccc3)ncn2[C@@H](C)CCCC(C)(C)O)n1 65494837 DGJHBCHLERYFBJ-KRWDZBQOSA-N 378.520 5.072 0 50 GKAA Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1C[C@@]2(C)C[C@H]1CC(C)(C)C2 135871624 UKZXZTRUZLYWRM-CJAUYULYSA-N 396.575 5.272 0 50 GKAA CC(C)n1ncc2cc(CNc3ncccc3O[C@@H](C)c3ccccc3)cnc21 170596931 ADBDINMFKNMTOM-KRWDZBQOSA-N 387.487 5.159 0 50 GKAA CCCN(Cc1ccsc1)C(=O)c1cccc(-c2cc(C)c(C)nc2O)c1 534649220 WYLDRUGKWDZSEK-UHFFFAOYSA-N 380.513 5.185 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)O[C@@H](c1ccccc1)C(F)(F)F 856077 DJHJWHAOZRKTSH-KRWDZBQOSA-N 395.764 5.764 0 50 GKAA O=C(Nc1nc2ccc(Cl)cc2s1)c1sc2ccccc2c1Cl 998637 TVWXNTZCIAQHPR-UHFFFAOYSA-N 379.293 6.070 0 50 GKAA CCCCCCc1cc2c3c(c(=O)oc2cc1OCc1ccccc1)CCC3 2062430 ICGYHEXZPXASSS-UHFFFAOYSA-N 376.496 5.984 0 50 GKAA O=c1oc2cc3occ(-c4ccc(-c5ccccc5)cc4)c3cc2c2c1CCCC2 2431251 OEHYZVWYQSGXRN-UHFFFAOYSA-N 392.454 6.752 0 50 GKAA CCc1ccc(N[C@H](CC(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 3170716 FLJZLNKBAHGBNX-XMMPIXPASA-N 389.495 5.692 0 50 GKAA COc1cccc2c1oc1c(-c3cccc4c3oc3c(OC)cccc34)cccc12 4798776 XQIXRWCDHZDOKO-UHFFFAOYSA-N 394.426 7.170 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccccc1 5333747 GKTHRLARUBLCTQ-UHFFFAOYSA-N 394.494 5.533 0 50 GKAA O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccs2)CC1 12314199 YXRNHJUAVKBDNY-UHFFFAOYSA-N 394.515 5.405 0 50 GKAA CCCCC[C@H](C)n1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21 27640867 HVIWIQFCDXFBDK-IBGZPJMESA-N 383.535 7.475 0 50 GKAA in-vitro Cc1ccc(NC(=O)C[C@@H]2OCCc3ccccc32)c(-c2nc3ccccc3[nH]2)c1 115041344 FWSRAVRVVDSUNU-QHCPKHFHSA-N 397.478 5.181 0 50 GKAA CCOc1cccc2c1O[C@@H](c1cccc(F)c1)N1N=C(c3ccco3)C[C@@H]21 169685682 ZHKWDMWODSIBOF-AVRDEDQJSA-N 378.403 5.060 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1nc(C)cs1 169743734 PZPGNMUMILSRSX-UHFFFAOYSA-N 388.209 5.508 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257350521 YBFVORMYYORQQA-CNCXHYKDSA-N 388.680 7.469 0 50 GKAA Cc1ccccc1OCCn1cc(C(=S)N2CCC(C)CC2)c2ccccc21 696054 RHIWUKWUZJUHMJ-UHFFFAOYSA-N 392.568 5.436 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1 1206174 HNECMCIFTDJICW-UHFFFAOYSA-N 388.467 5.226 0 50 GKAA Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 2741132 VLNBMPSOWLLEFD-UHFFFAOYSA-N 396.210 5.294 0 50 GKAA COc1cc2c(cc1NC(=O)c1cccc(Br)c1)oc1ccccc12 4704975 TYCSPXIZTPWZTC-UHFFFAOYSA-N 396.240 5.609 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4910536 QMGZZKXCLSWBJE-PTAUBWNISA-N 385.891 5.235 0 50 GKAA O=C(Nc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1)[C@@H]1C[C@@H]1c1ccccc1 6340919 XRLPIGVOYUNFSX-MOUTVQLLSA-N 396.490 5.171 0 50 GKAA Cc1cc(C)cc(-n2c(S)nnc2CCCOc2ccc(Cl)cc2C)c1 6399891 CVYQTGSBWCNZBT-UHFFFAOYSA-N 387.936 5.146 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1 6789025 VTYJVOGSIGIAFH-ROUUACIJSA-N 386.539 5.945 0 50 GKAA Clc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1CCCn1cccn1 19835441 PIQAXVNNAWKYRJ-HSZRJFAPSA-N 390.918 5.056 0 50 GKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)c(C)c1 25582744 AXYUDNSNKSZYPX-DENIHFKCSA-N 394.927 6.261 0 50 GKAA Brc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1 138419323 SIAJAYFLPBYCOF-UHFFFAOYSA-N 385.304 7.450 0 50 GKAA in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)c5cccnc5)CC[C@@]43C)[C@@H]1CCC2=O 253499593 KNXPPCLGHUVEJL-TVKFVVNRSA-N 393.527 5.139 0 50 GKAA biogenic O=C(Nc1ccc(Cl)c(Cl)c1)N(Cc1ccccc1)Cc1ccccc1 639840 FBNMSCNGGVUDNJ-UHFFFAOYSA-N 385.294 6.228 0 50 GKAA O=C(CCSc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 982680 JVDNAJCGKOQYJG-UHFFFAOYSA-N 394.245 6.133 0 50 GKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1141174 WLLSJYUBIWGYCF-VIFPVBQESA-N 378.177 5.418 0 50 GKAA CC(C)=C[C@H]1[C@H](C(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)C1(C)C 1427355 XTFNNCQVXAXZOU-OXJNMPFZSA-N 396.918 5.769 0 50 GKAA O=C(Nc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 2859683 MKUSZXBUCCKGBB-UHFFFAOYSA-N 381.391 5.402 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(CSc2ncccn2)cc1 2868783 UKXFBXXZADCXHY-UHFFFAOYSA-N 389.402 5.040 0 50 GKAA CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2cccs2)c2ccccc21 3948337 VWCPHYQVKIBCQL-IERDGZPVSA-N 390.508 5.281 0 50 GKAA CSc1ccc(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)cc1 12455616 GINKBBONROKCMV-UHFFFAOYSA-N 383.538 5.237 0 50 GKAA C(=C/c1ccccc1)\CN1CCN(Cc2ccc3c(c2)Cc2ccccc2-3)CC1 19608721 OQQRFFHQTJABRC-RMKNXTFCSA-N 380.535 5.089 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H]5C[C@]4(CO5)[C@H]3CC[C@@]21C 118915752 CAFQTADKAGPOOJ-VWHLHOJFSA-N 386.664 7.487 0 50 GKAA CCCCc1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)c2c1 135871255 SEKNDIOUFCEERD-CLOONOSVSA-N 380.576 5.580 0 50 GKAA CN(C)P1O[C@H]2CC[C@@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655289 LDNJQMOJONDRRB-GSTAJFAFSA-N 379.525 5.992 0 50 GKAA CN(Cc1ccc(C(=O)C(C)(C)C)cc1)Cc1ccc(C(=O)C(C)(C)C)cc1 625880 RUXDYILSLXAGBS-UHFFFAOYSA-N 379.544 5.776 0 50 GKAA O=C(Nc1ccccc1Cl)Oc1ccc(Cl)cc1C(=O)c1ccccc1 640585 RSIVFULFIYPMMD-UHFFFAOYSA-N 386.234 5.835 0 50 GKAA O=C(Nc1cccc2ncccc12)c1ccc(-c2ccc(Cl)cc2Cl)o1 1065267 OWGJIWIJKJMZFH-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)C[C@@H](c1ccccc1)C2 1076612 DYPCWDDQCVKBHA-INIZCTEOSA-N 394.902 5.400 0 50 GKAA O=C(COc1ccccc1)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1113597 QONXBDWJDDLFKI-UHFFFAOYSA-N 379.268 5.134 0 50 GKAA Cc1cc(C)c(NC(=O)CSCc2ccccc2Br)c(C)c1 1119325 DDHAYWDEQFYUFG-UHFFFAOYSA-N 378.335 5.246 0 50 GKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)cc1 1164894 ZSOIIEZNKPOQTL-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1ccc(Cc2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1 1179386 QJVSRLKOMMMZNC-UHFFFAOYSA-N 396.516 5.079 0 50 GKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)Nc1cccc(Cl)c1 2762995 GYOIYPVQFIOBSQ-UHFFFAOYSA-N 389.286 5.499 0 50 GKAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccc(OC)c(C)c3)oc2C)c1 11753646 NBPIAADRCYJRJA-QFIPXVFZSA-N 392.499 5.313 0 50 GKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1Cc1ccccc1Cl 17078634 VTTIZGDVXSYAAQ-UHFFFAOYSA-N 384.913 5.489 0 50 GKAA CN(Cc1ccccn1)C(=O)Nc1ccnc2ccc(Oc3ccccc3)cc12 225679584 UJCHHXUZVZWTMF-UHFFFAOYSA-N 384.439 5.086 0 50 GKAA Cc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 245377357 JYOSOPUDSFTYRY-GGAORHGYSA-N 380.919 6.098 0 50 GKAA COc1ccccc1NC(=O)c1sc2cc(Br)ccc2c1Cl 639053 QLBSQESXUYAFEN-UHFFFAOYSA-N 396.693 5.578 0 50 GKAA Cc1cc(NC(=O)CSc2nc3ccccc3s2)ccc1Br 681992 RZLSCYHKUILFDT-UHFFFAOYSA-N 393.331 5.098 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ncccc3Cl)c3ccccc3n2)cc1 994488 JXYCGJMSAZZTQG-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA COc1ccc([C@@H](CCN(Cc2ccccc2)C(C)=O)Cc2ccccc2)cc1 2219356 MOYXATQMBACQMN-VWLOTQADSA-N 387.523 5.460 0 50 GKAA COc1cc(OC)c(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 2774104 NJQQVATZQJBBBE-HZPDHXFCSA-N 387.907 5.397 0 50 GKAA Cc1ccc(OC(F)F)c(NC(=S)Nc2ccc(Cl)cc2Cl)c1 2856984 CEDRTOGGVZYVMP-UHFFFAOYSA-N 377.243 5.712 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)C24CC5CC(CC(C5)C2)C4)[C@H]3CCC1 4168809 ILYSXAFKWBDVRW-MHLWUJJFSA-N 388.555 5.386 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 4426140 SRRCRVCMDTXHRV-LADGPHEKSA-N 388.442 5.467 0 50 GKAA O=C(Nc1ccc(F)cc1C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 4833299 LHXDFOQKIOFGLU-UHFFFAOYSA-N 388.225 5.616 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc4ccccc4c2)[C@@H]3CCC1 5032481 SBUWIXOOCSFQCW-AREMUKBSSA-N 380.535 6.386 0 50 GKAA CCCSc1ncc(Cl)c(C(=O)Nc2ccc(Cl)cc2Cl)n1 8868989 IZDYPIPLWICRLN-UHFFFAOYSA-N 376.696 5.191 0 50 GKAA CCn1cc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)c(C)n1 11913550 UEJNTKDKJHEKKG-OAQYLSRUSA-N 381.520 5.594 0 50 GKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)[C@H]12 97062824 JIUIERPXYBEDNJ-ZGNKEGEESA-N 383.447 5.334 0 50 GKAA COc1ccc(/C(=C(\c2ccccc2)c2ccc(OC)cc2)c2ccccc2)cc1 113041150 SJCRDTOTGDVNJD-BYYHNAKLSA-N 392.498 6.711 0 50 GKAA CCCC[C@H](CC)COC(=O)[C@@H]1CCCC[C@H]1C(=O)OC[C@H](CC)CCCC 256078335 DIMOQAGSNHTROK-CIAFKFPVSA-N 396.612 6.312 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC=CC[C@]4(C)[C@H]3CC[C@@]12C 257349380 NTMARSABAVXUOZ-JAFXXSQISA-N 386.664 7.389 0 50 GKAA O=C(Nc1cnn(C2CCCC2)c1)N1CCC[C@@H]1c1cc(F)ccc1Cl 2325829067 ZNQLLLWNONNFDP-GOSISDBHSA-N 376.863 5.160 0 50 GKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 662480 VEOWIIWGSZYCNY-JOCHJYFZSA-N 398.911 5.436 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2 1081036 XZFNRGQQNKSUKX-UHFFFAOYSA-N 382.510 5.111 0 50 GKAA Cc1ccc(-n2nc3ccc(NC(=O)c4cc(Cl)ccc4Cl)cc3n2)cc1 1145429 RNSNCPXOOAKJKX-UHFFFAOYSA-N 397.265 5.288 0 50 GKAA CCCCC(=O)Nc1sc(C)c(-c2ccc(OCC)cc2)c1C(=O)OC 1791004 IRVMCVGWCXTREM-UHFFFAOYSA-N 375.490 5.038 0 50 GKAA Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc3c(cc12)CCCC3 2388596 ZLCCWTBZDLCGKF-UHFFFAOYSA-N 392.311 5.316 0 50 GKAA Cc1c(C(=O)Nc2cccc(Cl)c2)c(-c2ccccc2)nn1-c1ccccc1 2743393 GJMZXZNWXAOURZ-UHFFFAOYSA-N 387.870 5.753 0 50 GKAA CCOc1ccccc1NC(=O)c1cc(-c2ccc(OC)cc2)nc2ccccc12 2765873 OMLACZAVWOPSKT-UHFFFAOYSA-N 398.462 5.561 0 50 GKAA O=C(CSc1ccccc1)Nc1ccccc1C(=O)Nc1cccc(Cl)c1 2856093 JIHDDXOQMADLIK-UHFFFAOYSA-N 396.899 5.323 0 50 GKAA Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2cc(Cl)ccc2C)c1 3463001 UNIWXMFSNRRLDE-JOCHJYFZSA-N 389.926 6.210 0 50 GKAA CCN1/C(=C/C=C/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21 4272022 HUKKJPBJMKANKC-UHFFFAOYSA-N 379.527 6.154 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1OC 4534939 AKXTYIHZEWEMCG-OAQYLSRUSA-N 392.886 5.713 0 50 GKAA CC(C)c1nc(C(=O)N2CCC[C@H](C(=O)c3cccc4ccccc34)C2)cs1 11713587 MQQQPGJFPFKIPH-KRWDZBQOSA-N 392.524 5.155 0 50 GKAA FC(F)(F)c1cccc(-c2c[nH]nc2C2CCN(Cc3ccco3)CC2)c1 19145033 DXBYYTBXLSTULT-UHFFFAOYSA-N 375.394 5.068 0 50 GKAA c1cc(-c2nc3cc(-c4ccc5[nH]c(-c6ccncc6)nc5c4)ccc3[nH]2)ccn1 113778168 UHQFBTAJFNVZIV-UHFFFAOYSA-N 388.434 5.230 0 50 GKAA CCc1ccc(-c2n[nH]c(SC[C@H]3CCCO[C@@H]3c3ccccc3)n2)cc1 1875279559 XDYIDZBVCKQPRD-WOJBJXKFSA-N 379.529 5.294 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccc(F)cc1 846611 YSZHDHFYIXUHJL-UHFFFAOYSA-N 383.444 5.292 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)on2)cc1 1126428 SBOMDDQUCHXHMM-UHFFFAOYSA-N 375.211 5.103 0 50 GKAA O=C(Nc1ccccc1)Nc1sccc1OCc1ccc(Cl)cc1Cl 1396556 UXSXMYPDQIHVPN-UHFFFAOYSA-N 393.295 6.278 0 50 GKAA O=C(c1ccccc1)c1ccc(Oc2ccc(C(=O)c3ccccc3)cc2)cc1 1694972 RFESNAMUUSDBQQ-UHFFFAOYSA-N 378.427 5.941 0 50 GKAA Clc1ccc(CNCC[C@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1 1798339 LEGHNZNZFBQOLP-OAQYLSRUSA-N 379.887 5.381 0 50 GKAA biogenic CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)c1 2594859 FVKLVWQJGDYDHS-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA O=C(CSCc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 2978421 UXVGMTLEWVZDGI-UHFFFAOYSA-N 394.245 5.884 0 50 GKAA COc1ccc(-c2ccccc2)cc1NC(=O)C(C(F)(F)F)C(F)(F)F 3844327 PDVSLCHJLXWMSZ-UHFFFAOYSA-N 377.284 5.042 0 50 GKAA biogenic CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CCc1ccccc1 4040538 UOVDJFQSEPRODC-UHFFFAOYSA-N 379.481 5.163 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 4906284 YGFXFSWPHFPDKY-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA COc1ccc(-c2nc(-c3cccc(Cl)c3)c(-c3ccccc3)[nH]2)cc1O 8743902 QOCNIPVJLKXWLW-UHFFFAOYSA-N 376.843 5.778 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCCC[C@@H]1CCO 12074939 LWHQXRFFXIAGDE-HXUWFJFHSA-N 392.499 5.179 0 50 GKAA CC(C)(C)c1nc2ccc(NC(=O)N3CCC[C@H]3c3ccncc3)cc2s1 174169040 JRTQDOBJIZYKKG-KRWDZBQOSA-N 380.517 5.358 0 50 GKAA CC1(C)C[C@H](O)c2c(OCc3coc(-c4cccc(Cl)c4)n3)cccc2O1 225545095 IRKKVBDJIBDEFC-INIZCTEOSA-N 385.847 5.169 0 50 GKAA Cc1ccc2cc(CNCC[C@@H](c3ccc(F)cc3)c3ccco3)c(O)nc2c1 952981881 PPFAQTMQKINLNJ-NRFANRHFSA-N 390.458 5.293 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3cc(Cl)ccc3Cl)n2)c(C)c1 998390 BMEYZGWFCLOLKC-UHFFFAOYSA-N 377.296 5.986 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(Br)c1 1138882 JJVMJIFLADRZAD-UHFFFAOYSA-N 393.712 5.345 0 50 GKAA O=C(COc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1208717 KBUHAHRNTQWANT-UHFFFAOYSA-N 378.815 5.166 0 50 GKAA O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccccc1 1417209 ACUJUIUBOJYRNH-UHFFFAOYSA-N 392.528 5.181 0 50 GKAA CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc2ccccc2c1 2516263 YHLNWQGRZLOYJV-QFIPXVFZSA-N 390.483 5.119 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)cc1C 2862234 KVXRLSIVXKSGJB-UHFFFAOYSA-N 387.302 5.442 0 50 GKAA O=C(CN1CCCCC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 4866529 QXGFWXTXJVMYCN-UHFFFAOYSA-N 392.446 5.321 0 50 GKAA CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@H]2O)C(C)(C)CCC1 5811273 JPWPYTMXSXYUPG-LYDKGRCYSA-N 386.576 6.548 0 50 GKAA biogenic,in-vivo c1ccc(-n2ncc3c2CCC[C@H]3NCc2ccc(C3CCCC3)s2)nc1 12315297 HGYPYGQRNIMVBC-LJQANCHMSA-N 378.545 5.154 0 50 GKAA CC(C)(C)[C@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)C1(O)CCCCC1 22203814 LEZKMTSHASDRIK-VMSUTVGLSA-N 384.347 5.233 0 50 GKAA COc1cccc(F)c1-c1c(-c2ccccc2)ncn1C[C@@H](O)c1ccccc1 65409475 BQZCJLBYBWGHHQ-HXUWFJFHSA-N 388.442 5.098 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 247645433 JVKYZPBMZPJNAJ-GZVAMOQRSA-N 397.647 5.655 0 50 GKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C=CCC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253609765 HDXFKPPIKDSQGU-JNSDXDRZSA-N 388.592 5.372 0 50 GKAA Fc1ccccc1Sc1ccnc(-c2ncc(C(F)(F)F)cc2Cl)n1 261495003 DAJTXPXNVQRPLC-UHFFFAOYSA-N 385.773 5.501 0 50 GKAA O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Oc2ccccc2)cc1 645112 IVLZBVKZDNYPSE-UHFFFAOYSA-N 378.409 5.097 0 50 GKAA COc1ccc(CCNC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 1144431 FGSWNITXSSGCFK-UHFFFAOYSA-N 378.497 5.017 0 50 GKAA CCOC(=O)c1cccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1 1183587 DHYSYCDTJZXDBI-NRFANRHFSA-N 391.492 5.335 0 50 GKAA COc1ccc(C[C@@H](c2nc3ccccc3[nH]2)[C@@H](C)c2nc3ccccc3[nH]2)cc1 1205649 CYYBFUSTFOYCEL-VQIMIIECSA-N 396.494 5.578 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)C(Cl)(Cl)Cl 1208000 ZZWXABGLKVPTBL-UHFFFAOYSA-N 390.053 5.457 0 50 GKAA Cc1cccc(C)c1N(Cc1cccc(Cl)c1)S(=O)(=O)c1ccccc1 4807750 URESDSDEFFEXLO-UHFFFAOYSA-N 385.916 5.352 0 50 GKAA Cc1ccc2nc(-c3cccc(NC(=O)c4oc5ccccc5c4C)c3)oc2c1 22215881 MNYADUCCNWDIHH-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 25582727 BCKRGHLZGVAVNY-XLIONFOSSA-N 384.863 5.783 0 50 GKAA COc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3Cc3ccsc3)cc2)c1 95528933 NQKNLMFWUPSSRA-QFIPXVFZSA-N 392.524 5.027 0 50 GKAA Cc1c(C(=O)Nc2cnccc2Oc2ccccc2)oc2c(Cl)cccc12 499640235 JXAVIPFAUKJZNO-UHFFFAOYSA-N 378.815 5.834 0 50 GKAA Oc1cccc(CC[C@H]2CCCCN2Cc2cc(CN3CCCC3)cs2)c1 952870337 WTUDODNVZQSIER-OAQYLSRUSA-N 384.589 5.037 0 50 GKAA Cc1nc(O)c(NC(=O)c2csc(C3CCCCC3)c2)cc1Br 2325840763 PAYRIMNDAWLYTD-UHFFFAOYSA-N 395.322 5.220 0 50 GKAA Cc1ccc([C@H](CC(=O)c2cccc(Br)c2)[C@@H]2CCCCC2=O)cc1 624370 WQEREVXFBCSOMD-PMACEKPBSA-N 399.328 5.873 0 50 GKAA O=C(NC1CCCCCCC1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 997992 WIDIJHSSJJVSNK-UHFFFAOYSA-N 399.384 5.258 0 50 GKAA COc1ccc(CN2CCCC[C@@H]2c2cccnc2)cc1OCc1ccccc1 1193428 DZEAWTMYCXLWJR-HSZRJFAPSA-N 388.511 5.396 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccccc4C)c3)nc2c1 1204266 KXIBJYJUJJCINN-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA CC(=O)O[C@H]1c2cc(C)ccc2N[C@@H](c2ccc(Cl)cc2Cl)C1(C)C 2138509 QCQAYMYUDXYUKY-OALUTQOASA-N 378.299 6.099 0 50 GKAA CN(CC[C@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O 2548486 FDORQEIHOKEJNX-QHCPKHFHSA-N 393.458 5.019 0 50 GKAA in-vitro COc1cccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)c1 2811496 QMLSNNWHSRLCAD-UHFFFAOYSA-N 384.391 5.502 0 50 GKAA CCCCCc1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 2851360 NKJRQBLNCDJJQB-LJQANCHMSA-N 397.569 5.743 0 50 GKAA COc1c(C)cc(Br)cc1C(=O)Nc1cccc(Cl)c1Cl 2860485 OLZMGLBZEJVQFB-UHFFFAOYSA-N 389.076 5.325 0 50 GKAA c1ccc(OCc2ccc(COc3ccccc3)c(COc3ccccc3)c2)cc1 2986734 MCWBGCDKTIXFHI-UHFFFAOYSA-N 396.486 6.424 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(CN3CCCCC3)cc2)c1 3105547 JTGNJMSPTFPDKY-UHFFFAOYSA-N 380.532 5.122 0 50 GKAA CCOc1cc(CNCc2cccnc2)cc(Cl)c1OCc1ccccc1 4413522 AODJLRBXUJRQBO-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccccc4)c3)nc2c1 4803295 ZCRDAJGHWLKFQV-XYOKQWHBSA-N 388.854 6.109 0 50 GKAA O=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)NC1CC1 22130541 HXEFCTFJXSMKEI-UHFFFAOYSA-N 380.451 5.248 0 50 GKAA CC(C)Oc1ccc(COc2ccc([C@@H](C)C(=O)O)cc2Cl)cc1Cl 45068598 XBPWSJHHYNLTNF-GFCCVEGCSA-N 383.271 5.548 0 50 GKAA O=C(O)[C@@H]1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)c2ccccc21 167124671 YPWNGLHJGLVSTI-OAQYLSRUSA-N 399.446 5.014 0 50 GKAA CCCCCCOc1ccc(CN2CCN3CCC[C@H]3[C@@H]2C2CCCCC2)cc1 248241878 FGSAFUBNHSXEAM-UIOOFZCWSA-N 398.635 5.875 0 50 GKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](O)/C(=C\c3ccc(F)cc3)C[C@H]12 253499520 PMEHFZAZGYAERC-COLHWLQKSA-N 396.546 5.504 0 50 GKAA Cc1ccsc1CN(CC(C)C)C(=O)c1cccc(-c2ccc(O)cn2)c1 534592813 PUCMJDWQPGSHRI-UHFFFAOYSA-N 380.513 5.123 0 50 GKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Oc1cc(C)c(Cl)c(C)c1 1875318072 CZPVFGCVHXGAIJ-UHFFFAOYSA-N 382.909 5.165 0 50 GKAA O=C(Nc1ncc(Cc2cccc(Cl)c2Cl)s1)c1ccc(Cl)cc1 637873 HCIDDLBWQRQQRZ-UHFFFAOYSA-N 397.714 5.946 0 50 GKAA COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C=C/c1cccs1 671449 TUSHLJXDBQFABA-MDZDMXLPSA-N 383.494 5.224 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(F)cc1 753338 JQYREBXPZWEONB-VGOFRKELSA-N 390.458 5.183 0 50 GKAA COc1ccc(NC(=S)Nc2ccc(Nc3ccccc3)cc2)c(OC)c1 1132387 MSEXNLCOJAVICS-UHFFFAOYSA-N 379.485 5.256 0 50 GKAA COc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 1209854 VFOBZNIORQDDBK-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA CCOC(=O)c1sc(=S)n(-c2cccc(C(F)(F)F)c2)c1SC 1401011 KTBXFAWHEFTOIE-UHFFFAOYSA-N 379.450 5.186 0 50 GKAA Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(C)cc2)cc1 2831039 XEGQTFZWPFHEIF-UHFFFAOYSA-N 384.435 5.554 0 50 GKAA COc1ccc(Cl)cc1NC(=O)CSc1nc2cc3ccccc3cc2[nH]1 2877094 QKGBHDKICYMKQF-UHFFFAOYSA-N 397.887 5.109 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc([C@@H](C)CC)cc2)cc1 2984237 MDZGQKLYLIBYSZ-INIZCTEOSA-N 384.545 5.506 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(-c2nc3ccccc3o2)cc1 4695616 ZHNUPINNXOVDFS-UHFFFAOYSA-N 386.495 6.040 0 50 GKAA Cc1sc(Nc2ccc(C(=O)O)cc2)nc1-c1ccc(Cl)c(Cl)c1 4859410 GXPCMOIGZXXDCV-UHFFFAOYSA-N 379.268 5.867 0 50 GKAA C[C@H](NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1)c1ccccc1 17078978 LCGOSYNEIDBGOP-KRWDZBQOSA-N 386.524 5.132 0 50 GKAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 100648052 LFBAZESJCHVKCG-BSWISCRUSA-N 387.479 5.222 0 50 GKAA Cc1ccc(/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)o1 118920526 MFWNSDZRXMNLKW-BKRXCADNSA-N 382.544 5.266 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)C[C@]4(C)[C@H]3CC[C@@]21C 257349042 LBFOECKXTQFXNG-ZNJKYVGOSA-N 384.648 7.453 0 50 GKAA C[C@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cncc(F)c1 476764280 HHYPNXJDMQWQDR-ZDUSSCGKSA-N 388.364 5.398 0 50 GKAA O[C@@]1(c2ccccc2)CCN(Cc2ccc3cccc(F)c3n2)[C@@H]2CCCC[C@@H]21 952982284 NZSNMIOEZYBBMH-QQKQFIJSSA-N 390.502 5.026 0 50 GKAA Cc1ccccc1/C=C/c1nc(SCC(=O)Nc2sc(C)c(C)c2C)n[nH]1 1875260473 JIJINJXBVODSMK-MDZDMXLPSA-N 398.557 5.001 0 50 GKAA C[C@H](N[C@@H](C1CCC1)C1CC1)c1cnc(C2(c3ccccc3)CCCC2)s1 2325827915 UMGGBJPBCYWPAN-JTSKRJEESA-N 380.601 6.233 0 50 GKAA CC(C)C1CCC([C@](C)(O)CNCc2cccc(Oc3ccc(F)cc3)c2)CC1 2325842203 RDJOGPRFFDOFRH-UXIGSVSMSA-N 399.550 5.921 0 50 GKAA CCC(=O)N(c1nc(-c2ccc(OC)cc2)c(C)s1)c1ccccc1Cl 1148978 IZBUEJLCNYKCNC-UHFFFAOYSA-N 386.904 5.855 0 50 GKAA CCC(CC)C(=O)N1c2ccc(C)cc2-c2c(ssc2=S)C1(C)C 2292871 NROSJIBJTYHMNC-UHFFFAOYSA-N 377.600 6.532 0 50 GKAA Cc1ccc(OCn2ccc(C(=O)Nc3ccc(Cl)c(Cl)c3)n2)c(C)c1 2796562 BOMHBJUQIDMXMG-UHFFFAOYSA-N 390.270 5.096 0 50 GKAA CCCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(C)=O)c2ccccc21 2996052 HFRAKQWXVBVJHP-DVECYGJZSA-N 392.543 5.876 0 50 GKAA FC(F)(c1cc(-c2ccccc2)n[nH]1)C(F)(F)c1cc(-c2ccccc2)n[nH]1 3832705 IJIFZQUUWFMNIF-UHFFFAOYSA-N 386.352 5.351 0 50 GKAA COc1ccc([C@H]2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1 4192420 VSCRELJCJBYLFS-LJQANCHMSA-N 393.537 5.305 0 50 GKAA CCc1ccc2nc(N(Cc3cccnc3)C(=O)Cc3ccccc3)sc2c1 4273209 JDKRRBUEZAEJCY-UHFFFAOYSA-N 387.508 5.030 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1N1CCCCC1 4757609 USRMXOXHYULPGV-UHFFFAOYSA-N 379.287 5.245 0 50 GKAA CSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910905 AOEAKRKMGSCYNR-MRXNPFEDSA-N 399.556 5.053 0 50 GKAA O=P(Nc1ccccc1C(F)(F)F)(Oc1ccccc1)Oc1ccccc1 5073607 HMTHSNFYVSRECI-UHFFFAOYSA-N 393.301 6.383 0 50 GKAA Cc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)o1 20322980 SIJGEGZKNPAUNG-INIZCTEOSA-N 377.444 5.072 0 50 GKAA CCCC[C@H](NC(=O)c1cccc(NCc2cccnc2)c1C)c1cccnc1 55343268 HDTYTWJRKJKGOO-QHCPKHFHSA-N 388.515 5.058 0 50 GKAA C[C@@H]1C[C@@H]1[C@@H](NC(=O)c1cnoc1Cc1ccccc1)c1ccc(Cl)cc1 2325825627 XPMOSEOLXABSFQ-IBZMOEQTSA-N 380.875 5.046 0 50 GKAA O=C(CCS(=O)(=O)c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1 732302 VVDCBBPQSGZNFR-UHFFFAOYSA-N 384.884 5.054 0 50 GKAA O=C1C[C@@H](c2cccc(Cl)c2)c2cc(Br)c3ccccc3c2N1 1082725 KMWHCCQMJLTFDW-HNNXBMFYSA-N 386.676 5.730 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1cc(-c2cccs2)nc2ccccc12 1218609 DDOGDANIKKPTEC-UHFFFAOYSA-N 386.520 6.340 0 50 GKAA COC(=O)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 1777262 JPELTZKJRFYNAB-UHFFFAOYSA-N 395.871 5.542 0 50 GKAA S=c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)c2c1CCCC2 1889944 XYYDTQBKLVIZHG-UHFFFAOYSA-N 397.341 5.910 0 50 GKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2nc(C3CC3)cc(C(F)F)n2n1 2780878 BWVOBXMPNULQDX-UHFFFAOYSA-N 397.212 5.103 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc3ccccc23)cc1 2991132 XVXRARBRRBNVGU-UHFFFAOYSA-N 378.497 5.146 0 50 GKAA CCOc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 4282002 UYHBDYPRCZCUBN-UGKGYDQZSA-N 394.858 5.574 0 50 GKAA C[C@@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 4576732 DGNHRZZZQRSEFB-XSXQVXRUSA-N 375.940 5.219 0 50 GKAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3cccc4cccnc34)C2)cc1 12764317 SQLFIYPEQDIOQS-HXUWFJFHSA-N 376.525 5.052 0 50 GKAA Cc1ccc2cccc(OCCCCOc3c(Cl)cccc3Cl)c2n1 13285138 DZXHZOUCHCHZDA-UHFFFAOYSA-N 376.283 6.088 0 50 GKAA c1ccc(-c2ccc(-c3csc(-c4ccc(-c5ccccc5)cc4)n3)cc2)cc1 72284533 IMNAPUBGAISUSC-UHFFFAOYSA-N 389.523 7.811 0 50 GKAA CC(C)(C)OC(=O)Nc1ccc(Br)cc1NC(=O)OC(C)(C)C 116419907 LJKCSTXFYRULGQ-UHFFFAOYSA-N 387.274 5.143 0 50 GKAA C[C@H]1CCCN(c2ccccc2OCc2nnc(-c3cccc(Cl)c3)o2)C1 170623610 IIVJLEXTSAHVHD-HNNXBMFYSA-N 383.879 5.205 0 50 GKAA Cc1nnc(-c2ccccc2C(=O)N[C@H]2C[C@H]3CCC(C)(C)c4cccc2c43)o1 332834478 VWZBUIRECZGZOT-QRWLVFNGSA-N 387.483 5.075 0 50 GKAA CCc1cc2c(N[C@@H](C)Cc3ccc(F)c(Br)c3)ncnc2s1 1875341490 UZUAACXFVFQSPZ-JTQLQIEISA-N 394.313 5.198 0 50 GKAA CC[C@@H]1CCCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 815347 PFFZKFSZCZIACL-MRXNPFEDSA-N 398.457 5.047 0 50 GKAA Cc1cc(C(F)(F)F)c2c(N)c(C(=O)c3ccc(Cl)s3)sc2n1 1026177 HLIWQBGXHHDYMW-UHFFFAOYSA-N 376.812 5.152 0 50 GKAA O=C(c1cc(Br)ccc1Cl)N1CCC(Cc2ccccc2)CC1 1116072 KHPGVMWOKLHTQH-UHFFFAOYSA-N 392.724 5.197 0 50 GKAA O=C(CSc1nc2ccccc2o1)Nc1ccc(Oc2ccccc2)cc1 1116633 FJHYQRHTZZPJHG-UHFFFAOYSA-N 376.437 5.351 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(F)cc4)ccc3o2)cc1Cl 1206701 DKVAVTTXOMXNOW-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA Cc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(-c4ccccc4)cc3)c2c1 2320949 LDCHTLQMRPUPIO-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1 2978012 UWURIYATPFLOMW-OAHLLOKOSA-N 392.326 5.242 0 50 GKAA CCOc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1OCc1ccccc1 4845209 WDCXPZBFKHEWEM-SDNWHVSQSA-N 397.474 6.089 0 50 GKAA O=C(Nc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@H]1c1ccccc1 4902326 FCSRKPVDUOXADR-COPRSSIGSA-N 396.490 5.171 0 50 GKAA CCOc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)cc1 5092348 IAVCNIMRZQOGOT-UHFFFAOYSA-N 388.467 5.207 0 50 GKAA O=C(c1ccccc1)[C@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1 5126260 KIDVPEDAEIFUPE-HSZRJFAPSA-N 398.487 5.153 0 50 GKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(F)c2)cc1 11970344 GRZZBRYVFWMTTC-UHFFFAOYSA-N 392.474 5.098 0 50 GKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 13616610 PBPZWQVXKILORB-UTKZUKDTSA-N 394.883 5.154 0 50 GKAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1 17080840 ULGPNVANIRSCBR-GOTSBHOMSA-N 395.458 5.602 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)cc1OC 35561640 VUUSNBRWWFVOJL-SFHVURJKSA-N 388.895 5.506 0 50 GKAA CC(C)N(C(=O)c1ccc2ccccc2n1)c1ccc(Nc2ccccc2)cc1 170593155 NQVSBSUGDYWCRO-UHFFFAOYSA-N 381.479 6.034 0 50 GKAA O=C1[C@H]2C[C@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 226415576 TVKUNMSQSOAJAT-YHYVQYDKSA-N 395.458 5.659 0 50 GKAA CCCC[C@H](CC)COC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC[C@@H](CC)CCCC 248291073 SVVBLKNHJWTATO-FNAHDJPLSA-N 394.596 6.088 0 50 GKAA in-vitro Oc1ccccc1C1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 334163458 SUKICTDKAWTXHO-UHFFFAOYSA-N 377.443 5.793 0 50 GKAA Cc1ccc2cccc(C(=O)Nc3ccccc3NCc3ccccc3C)c2n1 2325842488 ZXXFBULCYUSZBH-UHFFFAOYSA-N 381.479 5.716 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc2ccc(Cl)cc2s1 676982 QUZLOZPOTNGFNC-UHFFFAOYSA-N 387.675 5.274 0 50 GKAA O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cc(C(F)(F)F)ccc1Cl 1094587 LMNWTXHWJLAAMN-UHFFFAOYSA-N 394.563 5.466 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)cc1 2854055 SSIGNZQNWULGEO-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN23)c(Cl)c1 4284098 SAHSWGQZETYHCQ-XLIONFOSSA-N 385.250 5.829 0 50 GKAA Cc1c(C(=O)Nc2nnc(SCc3ccccc3)s2)oc2ccccc12 4867149 KDNZBBIBQQTRIL-UHFFFAOYSA-N 381.482 5.137 0 50 GKAA Cc1nc(SCC(=O)Nc2ccccc2)sc1CC(Cl)(Cl)Cl 4964687 HELPLZSGMPRYMW-UHFFFAOYSA-N 395.764 5.095 0 50 GKAA CCCCc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2)cc1 6390650 RLRQRDDKGLLNQI-UHFFFAOYSA-N 387.549 5.471 0 50 GKAA COc1ccccc1[C@@H]1CCCN1Cc1nc(-c2cc(F)cc(F)c2)oc1C 14973527 BOVBNUFWALFQKT-FQEVSTJZSA-N 384.426 5.274 0 50 GKAA C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C[C@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 255221906 JVKYZPBMZPJNAJ-DJPPMNETSA-N 397.647 5.655 0 50 GKAA CCc1ccc(C(=O)Nc2ccc3oc(C4CC4)nc3c2)cc1Br 1875337946 KDJYRIJPMRKPOY-UHFFFAOYSA-N 385.261 5.282 0 50 GKAA CCC[C@@H](NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccc(Oc2ccccc2)cc1 2325853338 LXOBRGUADNIJFB-QYZDOGLYSA-N 391.555 5.849 0 50 GKAA COC(=O)c1c(NC(=O)c2cccs2)sc(C)c1-c1ccc(Cl)cc1 662968 MGMUQGCPXKLJQJ-UHFFFAOYSA-N 391.901 5.477 0 50 GKAA CC(=O)Nc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2NC3(C)C)cc1 680203 ABQYSXHKDRSJSG-UHFFFAOYSA-N 395.553 5.863 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)CCC(=O)Nc2ccc([C@@H](C)CC)cc2)cc1 695617 CVZNMRXFAOXKFD-ROUUACIJSA-N 380.532 6.071 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 935613 RKUJZBDKBOOHDO-INIZCTEOSA-N 395.886 5.730 0 50 GKAA Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)nc1-c1ccc(Cl)cc1 1180230 SYPNKOKAYVPOIL-UHFFFAOYSA-N 397.714 6.331 0 50 GKAA O=C(Nc1ccc(Br)cn1)c1ccc(-c2ccc(Cl)cc2)o1 1212606 HRACHSATWGZIQG-UHFFFAOYSA-N 377.625 5.010 0 50 GKAA O=c1c2ccccc2nc(SCc2ccccc2F)n1-c1ccc(Cl)cc1 1783401 APQSPTOSYSAPQR-UHFFFAOYSA-N 396.874 5.471 0 50 GKAA CC(C)Oc1cccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 2999693 KKSSTEBLOQHQEH-UHFFFAOYSA-N 393.870 5.611 0 50 GKAA Cc1ccc(N2C(=N)S/C(=C\c3ccc(-c4ccc(F)cc4)o3)C2=O)cc1C 4524949 CCVVVFYNSXPCNT-YNMBWQPYSA-N 392.455 5.758 0 50 GKAA Clc1ccccc1COc1ccc2ccccc2c1CNCc1cccnc1 4621975 PBESAEXRQCKFKD-UHFFFAOYSA-N 388.898 5.757 0 50 GKAA CCOc1c(Cl)cc(C(=O)Nc2nc3ccc(F)cc3s2)cc1Cl 4828813 LVIDEXKDRXAORI-UHFFFAOYSA-N 385.247 5.393 0 50 GKAA O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)nn1-c1cccc(Cl)c1 6251162 SZTDBSCPKLUDRT-UHFFFAOYSA-N 385.609 5.337 0 50 GKAA Cc1cc(C(=O)N2CCCC[C@@H]2c2ccccc2)c2c(-c3ccccc3)noc2n1 13641746 FFSNGTPCTKNSBU-OAQYLSRUSA-N 397.478 5.566 0 50 GKAA CC(C)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C[C@H]1CCCO1 17078788 YTDIDTJLSHMISV-CYBMUJFWSA-N 386.348 5.180 0 50 GKAA COc1ccc(CNc2nc3ccc(Cl)cc3cc2Br)cc1 114596915 AOPNIFWKRDOEPJ-UHFFFAOYSA-N 377.669 5.271 0 50 GKAA CC(C)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 118912388 HVYWMOMLDIMFJA-QGCYDVEPSA-N 386.664 7.389 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2 169702395 KWRGCTBNJCAWIA-QKQOXNHBSA-N 387.401 5.700 0 50 GKAA COc1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1OC 170614176 YTQUGQGYRJGERM-UHFFFAOYSA-N 391.858 5.711 0 50 GKAA Cc1nc(-c2ccc(-c3cccc(C(=O)N4CCC(F)CC4)c3)s2)cs1 534667071 RPRHQWJLKAUFJE-UHFFFAOYSA-N 386.517 5.421 0 50 GKAA COc1ccc(Cl)cc1NC(=O)N[C@H](Cc1ccccc1)c1ccccc1 641462 BHQVAIVFJMHHLM-LJQANCHMSA-N 380.875 5.454 0 50 GKAA CC[C@H](Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)c1ccccc1 1133235 PESLKHPSDDFENA-NRFANRHFSA-N 393.870 5.633 0 50 GKAA Cc1cc2nnn(-c3ncnc4scc(-c5ccc(Cl)cc5)c34)c2cc1C 1801685 GGLRJCKMGKIPMW-UHFFFAOYSA-N 391.887 5.362 0 50 GKAA CCCCC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1 2851858 XEADNOLTDZRLHT-UHFFFAOYSA-N 387.483 5.057 0 50 GKAA COc1cc(Nc2nc(-c3ccc4ccccc4c3)cs2)c(OC)cc1Cl 2912859 UPSAAOKXVUZKAU-UHFFFAOYSA-N 396.899 6.378 0 50 GKAA COc1ccc(NP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)cc1 2963451 ZWQLTOJRTVSXQA-UHFFFAOYSA-N 383.384 5.990 0 50 GKAA CCC(CC)COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 4773309 NCHYJHSPDDOANE-UHFFFAOYSA-N 388.074 5.591 0 50 GKAA O=C(/N=c1\[nH]c2ccccc2s1)c1sc2cc(Cl)ccc2c1Cl 9411174 LRPYCQNDFHDUJA-UHFFFAOYSA-N 379.293 5.492 0 50 GKAA Cc1cc(C)cc(-n2ncc3c2CCC[C@@H]3NCc2c(C)nn(C(C)C)c2C)c1 12298291 QBZWQGIJWWMWKF-QHCPKHFHSA-N 391.563 5.051 0 50 GKAA Cc1ccsc1C(=O)N(Cc1cccc(OCc2ccccc2F)c1)C1CC1 14887531 GCFDGYYEZXNQEV-UHFFFAOYSA-N 395.499 5.579 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1C 20615408 XXULWPVRUDMXAZ-UHFFFAOYSA-N 389.449 6.519 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782166 JVEGSTOIUCGLCZ-DENIHFKCSA-N 396.824 5.861 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)c1 248187552 IXINHVQGGVHBQG-RXVVDRJESA-N 396.899 5.652 0 50 GKAA Cc1c([C@@H](C)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)cnn1C(C)C 252548997 QOTGDXGEJBNDQL-MRXNPFEDSA-N 394.494 5.015 0 50 GKAA Cc1cnc([C@@H](C)NC(=O)c2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)o1 493468828 XOPUWHXZHBTMJX-LLVKDONJSA-N 393.245 5.587 0 50 GKAA COc1cc2ncnc(N[C@@H](C)c3ccc4nc(C5CC5)[nH]c4c3)c2cc1Cl 2325878335 LLZGIGJFEBFEOG-NSHDSACASA-N 393.878 5.219 0 50 GKAA O=C1C[C@@H](c2ccccc2OCc2ccccc2)c2ccc3ccccc3c2N1 727716 XXZKEPREBIVFNG-QHCPKHFHSA-N 379.459 5.893 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3CCCCC3)c3cc(Br)ccc3n2)o1 1074068 QYQQRAVGHRQEEC-UHFFFAOYSA-N 399.288 5.192 0 50 GKAA CCOC(=O)[C@@H](Nc1cc2oc3ccccc3c2cc1OC)c1ccccc1 1249043 JCYYPDBUMUSURW-QFIPXVFZSA-N 375.424 5.311 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2CCC[C@H](C)C2)c2cccc(Cl)c2n1 1459711 QDEUDBCDQJCGEE-HNNXBMFYSA-N 378.903 5.736 0 50 GKAA CCC(=O)c1ccc(OC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 2762322 ZYUNCKOHBFYONC-UHFFFAOYSA-N 395.458 6.022 0 50 GKAA Cc1ccc(NC(=O)Cn2cc(C(=O)C(C)(C)C)c3ccccc32)cc1Cl 2876156 LQEPNQCXNMINNP-UHFFFAOYSA-N 382.891 5.471 0 50 GKAA Cc1cccc(CSCCNC(=O)CSCc2c(F)cccc2Cl)c1 2882894 CBTRJWVQNCYQLY-UHFFFAOYSA-N 397.968 5.070 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cc2ccccc2o1 5073016 ODNMZBJQNZZHPO-UHFFFAOYSA-N 386.432 5.667 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccs1)O2 6048374 JAKARRLCNQEAFL-KNQAVFIVSA-N 376.481 5.389 0 50 GKAA CCCCCOc1ccc(C(=O)N[C@@H](CCC)C23CC4CC(CC(C4)C2)C3)cc1 6635270 GRKLTNOZGVPOTA-KENPWYROSA-N 397.603 6.371 0 50 GKAA Cc1ccc(C2=NN3[C@H](c4ccc(C)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 12194530 PYSRIEIFSXOLOL-VWNXMTODSA-N 388.898 6.199 0 50 GKAA c1ccc(-c2ccc(-c3n[nH]cc3CN3CCC[C@H]3c3ccccn3)cc2)cc1 12298614 CIBGXFGQENQASQ-DEOSSOPVSA-N 380.495 5.476 0 50 GKAA CNc1nc(NCc2cc(C)cc3c(C)c(-c4ccccc4)[nH]c23)ncc1F 71762179 DENOLJSKOHJUJN-UHFFFAOYSA-N 375.451 5.035 0 50 GKAA Brc1cccc(-c2ccc3c4ccccc4n(-c4ccccc4)c3c2)c1 149496931 XMWPKULWCGCHTA-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro CC(C)CCC[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 253537556 PESKGJQREUXSRR-LSYKLVAVSA-N 386.664 7.677 0 50 GKAA O=C(Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1)c1ccco1 719537 NDOFCZUILPRGLW-UHFFFAOYSA-N 398.370 5.551 0 50 GKAA aggregator CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1cccs1 1108595 JVJRIRSXJIKRSL-UHFFFAOYSA-N 387.508 5.150 0 50 GKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1cccc(Cl)c1Cl 1203841 AEHIRLQVNKIYHH-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA Cc1c(NC(=O)c2ccc(-c3ccccc3)o2)cccc1-c1nc2ncccc2o1 1217651 HEIGPPMVKDYJFD-UHFFFAOYSA-N 395.418 5.711 0 50 GKAA Cc1ccc(-n2c(SCC(=O)C(C)(C)C)nnc2-c2ccc(Cl)cc2)cc1 1474775 MBFBFDBEIZJNFB-UHFFFAOYSA-N 399.947 5.603 0 50 GKAA Cc1c(OCc2ccc(Cl)cc2Cl)ccc2c3c(c(=O)oc12)CCCC3 1808405 RUELZQYRKVCOTG-UHFFFAOYSA-N 389.278 5.866 0 50 GKAA O=c1c2ccccc2nc(SCc2cccc3ccccc23)n1-c1ccccc1 2188037 CDFRQNUJFABDFI-UHFFFAOYSA-N 394.499 5.831 0 50 GKAA CCCCOc1ccc(-c2nnc(NC(=O)Nc3cccc(OC)c3)s2)cc1 2255530 ITEIHERMZLYJHK-UHFFFAOYSA-N 398.488 5.037 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2950940 CCGKBWKPPIGCGJ-UHFFFAOYSA-N 397.702 5.639 0 50 GKAA Cc1cc(Br)ccc1OCCn1c2ccccc2c2ccccc21 2992845 ZFBDIHTYZAAGLK-UHFFFAOYSA-N 380.285 5.944 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)cc1 4027190 DBOUKUPGIYVACZ-RBBKRZOGSA-N 397.559 5.173 0 50 GKAA biogenic O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nc2c(s1)CCCC2 4679705 CXANVYZMTOZQBB-UHFFFAOYSA-N 385.316 5.126 0 50 GKAA CCCC(=O)N1c2ccc(OCC)cc2-c2c(ssc2=S)C1(C)C 4836822 ILXIYKSENZQTOO-UHFFFAOYSA-N 379.572 5.987 0 50 GKAA C[C@@H]1CCCN(c2ccccc2OCc2nnc(-c3cccc(Cl)c3)o2)C1 170623609 IIVJLEXTSAHVHD-OAHLLOKOSA-N 383.879 5.205 0 50 GKAA CC(C)CCC[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 256112345 UIMGHSAOLFTOBF-IQJYFGLXSA-N 386.664 7.389 0 50 GKAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)n1nnc2ccccc21 996272 IFTZFNJYFRZIIE-UHFFFAOYSA-N 390.855 5.050 0 50 GKAA Cc1cccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 1144126 CXCKICGKBUORTN-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccc(F)cc1 1165880 YSJACMCCZPGSLP-UHFFFAOYSA-N 388.442 6.318 0 50 GKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(N(C)C)cc2)c2ccccc2)cc1C 2079703 XXIHEWZDESJPEZ-DEOSSOPVSA-N 387.479 5.150 0 50 GKAA O=S(=O)(Nc1ccc(SCc2ccc(F)cc2)cc1)c1ccc(F)cc1 2531671 KPWAGTPYFSUSQF-UHFFFAOYSA-N 391.464 5.058 0 50 GKAA CC(C)Oc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 2594871 WLIZGAPIEQVHRP-UHFFFAOYSA-N 388.492 6.003 0 50 GKAA O=C(OCc1ccc(Cl)cc1Cl)c1c2c(nc3ccccc13)CCCC2 3311360 FSVQITHSHJSNCC-UHFFFAOYSA-N 386.278 5.777 0 50 GKAA Cc1ccccc1Cn1nc(C)c(NC(=O)c2csc3ccccc23)c1C 4750318 DLGZHWBBGJEIJG-UHFFFAOYSA-N 375.497 5.324 0 50 GKAA CC1CCN(C(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)CC1 4923779 YEMWPGBNPZKLSH-UHFFFAOYSA-N 388.964 5.118 0 50 GKAA Clc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccc(Cl)cc2)cc1 5379332 BDSMXLUZOSFQEI-GGAORHGYSA-N 393.317 6.521 0 50 GKAA biogenic Cc1csc([C@@H](C)N(C)Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)n1 12433415 KWQSMZPITYUKES-QGZVFWFLSA-N 388.540 5.702 0 50 GKAA CC(=O)O[C@H](C(=O)OC[C@@]1(c2ccccc2)CCC(=C(C)C)C1)c1ccccc1 43198739 KYDWEXULNKMZFA-UKILVPOCSA-N 392.495 5.292 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccccc2C(F)(F)F)[C@@H]3CCC1 55447664 CUKXSKHIDWFMDP-JOCHJYFZSA-N 398.472 6.252 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cc(C)cc(C)c3)cc2)n1 64801409 AEAVAJHLYXLTQN-UHFFFAOYSA-N 390.491 5.221 0 50 GKAA C[C@]12C(=O)N(c3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)[C@H]1[C@H]1C=C[C@H]2C1 100806791 ZSKAQNWUVBHSQO-FDSOGDARSA-N 395.458 5.334 0 50 GKAA CN1CCC[C@H](COC(=O)c2cccs2)[C@H]1c1ccc(C(F)(F)F)cc1 252667445 DCXDMCARLIRQIN-RHSMWYFYSA-N 383.435 5.007 0 50 GKAA COc1ccccc1C[C@@H](C)Cc1nnc(COc2ccc(C(C)(C)C)cc2)o1 1875343501 LFBBNCJHVONHTJ-QGZVFWFLSA-N 394.515 5.376 0 50 GKAA CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)C(C)C)c2ccccc2)C[C@H]1C 844605 PYIDLVKJNDPPQN-XMSQKQJNSA-N 378.516 5.198 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)N(Cc1ccccc1)c1ccccn1 1130554 RYCYWWQWQRBVKU-UHFFFAOYSA-N 380.875 5.126 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)NC1CCCCC1 1139071 ALGJWEBNUMUQLR-UHFFFAOYSA-N 380.311 5.027 0 50 GKAA Cc1c(C(=O)OCc2ccccc2)sc(=S)n1-c1ccc(Cl)cc1 1178785 SEMWOTOQTIRSGT-UHFFFAOYSA-N 375.902 5.587 0 50 GKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2C)c1 2059375 AQFNWTCKLYAGJS-UHFFFAOYSA-N 388.492 5.923 0 50 GKAA Cn1cc([C@@H](CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21 2549939 DMSMXAUCEQPFBK-OAQYLSRUSA-N 389.495 5.667 0 50 GKAA COC(=O)c1c(NC(=O)[C@@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccccc1 2763052 IYTUSHSDADWFPI-QGZVFWFLSA-N 398.311 5.033 0 50 GKAA CCN(CC)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)c1 2850711 YHZDFKVDXFICAS-CQSZACIVSA-N 395.330 5.554 0 50 GKAA CCOc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(F)cc3)=NN21 6048677 INIPQXRBSIXCMO-XUZZJYLKSA-N 388.442 5.467 0 50 GKAA CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@H]2c2ccc(C)cc2)cc1 35561698 GVQCEOJEVJMBCO-QFIPXVFZSA-N 394.515 5.250 0 50 GKAA Cc1cccc([C@@H](Sc2ccccc2N)[C@H]2COc3ccccc3C2=O)c1 45027548 GKJOSTZAAOWRNL-FDDCHVKYSA-N 375.493 5.302 0 50 GKAA Cc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100708311 DLSXXFHEJHUUOX-IRLDBZIGSA-N 375.859 5.286 0 50 GKAA Oc1nc(CN2CC[C@@H]3CCCC[C@H]3C2)nc2sc(-c3ccccc3)cc12 253500475 JIGRSGHUWHGBCZ-RDJZCZTQSA-N 379.529 5.076 0 50 GKAA COc1ccc([C@H]2CCCN2C(=O)[C@@H](CC(C)C)n2cccc2)c2ccccc12 263588185 QDYOVDQBKCOOPP-DHIUTWEWSA-N 390.527 5.601 0 50 GKAA COc1cccc([C@H]2CCCN2C(=O)c2cccc(-c3cc(C)cc(C)n3)c2)c1 299788301 TZNVLBGNGAOJKO-XMMPIXPASA-N 386.495 5.351 0 50 GKAA O=C(CCSc1nc2ccccc2s1)Nc1ccccc1Br 1178320 VAHYQIYAOIDITK-UHFFFAOYSA-N 393.331 5.180 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5ccccc5c4)cc3)nc2c1 1210409 LHXRMUSTZBNESS-UHFFFAOYSA-N 378.431 6.209 0 50 GKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C(C)C 2304352 BJLFAUZVNKFIFZ-UHFFFAOYSA-N 393.508 5.853 0 50 GKAA Cc1ccc(-n2c(SCc3cc(C)ccc3C)nnc2-c2ccncc2)cc1 2508612 NBFYMDOMJBXEEI-UHFFFAOYSA-N 386.524 5.547 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H]([C@H]1CC=C(C)CC1)Nc1ccccc1-2 2915900 BAZAGHRYZHBGOW-KXBFYZLASA-N 382.533 5.308 0 50 GKAA Cc1ccc2c(c1)[C@@H](c1c(C)n(C)n(-c3ccccc3)c1=O)c1ccccc1O2 4143611 LVJCZHLMMCQZHH-DEOSSOPVSA-N 382.463 5.079 0 50 GKAA COc1ccc([C@@]2(CCNCc3ccc(Cl)cc3)CCOC(C)(C)C2)cc1 4201329 IFDGJYKFEZJLEA-QHCPKHFHSA-N 387.951 5.355 0 50 GKAA CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCCCC(=O)O 35635993 JKUDIEXTAYKJNX-CGRWFSSPSA-N 389.580 6.113 0 50 GKAA O=C(OCC1c2ccccc2-c2ccccc21)N(O)Cc1ccc2ccccc2c1 95495856 TUPUZBRBOWQGNB-UHFFFAOYSA-N 395.458 5.980 0 50 GKAA CC(C)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@@]12C 253497513 HVYWMOMLDIMFJA-IQJYFGLXSA-N 386.664 7.389 0 50 GKAA biogenic,in-vivo C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC=C2I 257348534 GRWGYUOEHBHMFM-OMWFQVSUSA-N 384.345 6.348 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@@H](c1ccccc1)c1cccc(O)n1 1875340223 QRNVARUAVFJGIE-SFHVURJKSA-N 388.254 5.005 0 50 GKAA Cc1ccc(-n2c(SCc3cccc(F)c3)nc3ccccc3c2=O)cc1 633420 DSBWPQLIVGICGD-UHFFFAOYSA-N 376.456 5.126 0 50 GKAA COC(=O)c1c(NC(=O)Cc2ccccc2)sc(C)c1-c1cccc(Cl)c1 681596 TYIQRBKEXCAAEJ-UHFFFAOYSA-N 399.899 5.345 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)c2ccccc2I)cc1 834167 YXNNFYFXWHHJMO-GFCCVEGCSA-N 379.241 5.057 0 50 GKAA CCCC(=O)N[C@@H](c1ccc(C)cc1)c1c(OC(C)=O)ccc2ccccc12 855817 XMPHDRPBFOKXBF-DEOSSOPVSA-N 375.468 5.079 0 50 GKAA O=C1c2ccccc2N[C@@H](c2ccc(Br)cc2)N1Cc1ccccc1 997019 QYSZYRIZSHPFTC-HXUWFJFHSA-N 393.284 5.216 0 50 GKAA COc1cccc(C(=O)c2oc3ccccc3c2NC(=O)c2cccc(F)c2)c1 1052608 QJNGNKPXNVDOMZ-UHFFFAOYSA-N 389.382 5.064 0 50 GKAA c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2C2CCCCC2)cc1 1122325 WVYAQLXBUQJWQE-UHFFFAOYSA-N 389.528 5.619 0 50 GKAA Cc1ccc(N[P@@](C)(=O)O[C@H](c2ccc(Cl)cc2)C(F)(F)F)cc1C 1231932 NKZGWURQRRSGOV-CPJLOUKISA-N 391.757 6.512 0 50 GKAA Cc1cc(Br)cc(C)c1NC(=O)Nc1ccccc1C(F)(F)F 2167794 HRVVFNSMNSXHAB-UHFFFAOYSA-N 387.199 5.729 0 50 GKAA COc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)c1 2350006 XQWMEIFZTQPKCP-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA CCCCCc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2)cc1 2362302 VBTAIFZWFJLVOA-UHFFFAOYSA-N 378.468 5.404 0 50 GKAA biogenic CCCOc1c(Br)cc(CNc2ccccc2Cl)cc1OC 2845441 SYMWUPQURKYURY-UHFFFAOYSA-N 384.701 5.512 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc(F)cc2s1 2850529 NDZNZLXFRFJMJT-QMMMGPOBSA-N 385.247 5.148 0 50 GKAA COc1cc(CNC2CCCCC2)c(Br)cc1OC1CCCC1 2890183 YVEHDJIUTXAJIU-UHFFFAOYSA-N 382.342 5.201 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)n2c(nc3ccccc32)N1 4632165 XGNHNRNPFGOFEE-FQEVSTJZSA-N 386.480 5.025 0 50 GKAA C[C@@H]1CCCCN1c1nc(Nc2ccccc2F)nc(Oc2ccc(F)cc2)n1 4789147 BRYHROWLMMACKR-CQSZACIVSA-N 397.429 5.065 0 50 GKAA Cc1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c(C)c1 6964917 LXGNUFLAPNMLLE-UHFFFAOYSA-N 388.899 5.150 0 50 GKAA C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 8220551 JVKYZPBMZPJNAJ-OQFNDJACSA-N 397.647 5.655 0 50 GKAA endogenous,in-man CSc1ccccc1C(=O)N[C@H]1CCCc2c1cnn2-c1cc(C)cc(C)c1 12090338 ULXHFUFHVKXIRX-FQEVSTJZSA-N 391.540 5.018 0 50 GKAA Brc1ccc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1 145202516 FWESVNIHRVSDDV-UHFFFAOYSA-N 383.288 7.576 0 50 GKAA CC(C)CCC[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 256112344 UIMGHSAOLFTOBF-GWNZPOIFSA-N 386.664 7.389 0 50 GKAA Cc1c(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)oc2ccc(F)cc12 1775964911 LFFDSEUXWJQEMS-UHFFFAOYSA-N 377.362 6.690 0 50 GKAA Cc1ccc(C2(CNC(=O)c3cc(-c4ccc(F)cc4)on3)CCCCC2)cc1 1857798602 QFUDGTZXPURPLO-UHFFFAOYSA-N 392.474 5.421 0 50 GKAA COC(=O)c1c(NC(=S)Nc2ccccc2)sc(Cc2ccccc2)c1C 671859 QQQOOGOCRSLAEC-UHFFFAOYSA-N 396.537 5.243 0 50 GKAA Cc1ccc(OCC(=O)Nc2c(C)cccc2C(C)C)c(Br)c1 942041 MYXFIIMJVFCQLL-UHFFFAOYSA-N 376.294 5.207 0 50 GKAA Cc1ccccc1CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1 1246694 CNJDBWZUMWCRJS-UHFFFAOYSA-N 392.915 5.583 0 50 GKAA Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)OCC(C)C)c2c1 2078791 RAHQIACVYSKCKQ-UHFFFAOYSA-N 398.300 5.786 0 50 GKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)c1 2590515 XCUHFVQHPYWKLX-UHFFFAOYSA-N 396.516 5.645 0 50 GKAA O=C(CSc1nc2ccccc2o1)Nc1ccc(/C=C/c2ccccc2)cc1 2746986 VUQDIOJJFCXMJF-ZHACJKMWSA-N 386.476 5.729 0 50 GKAA CCC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc(C)c1 3666962 PZMULTNJAJQBLJ-LKIFIEJRSA-N 381.519 6.257 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccoc1 3979807 FZNNBSHTNRBBBD-DOFZRALJSA-N 383.576 7.042 0 50 GKAA in-vitro COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccccc3)C2)cc1 8830256 PCWLUMZRHWTYSZ-JOCHJYFZSA-N 387.508 5.243 0 50 GKAA aggregator COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)cc1 12196924 ZGLHBGXXZMWRQQ-WIYYLYMNSA-N 380.831 5.184 0 50 GKAA c1ccc(C(c2ccccc2)N2CCN(c3ccc4ccccc4n3)CC2)cc1 13155020 STBYLSNMAJMCIF-UHFFFAOYSA-N 379.507 5.146 0 50 GKAA aggregator CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2cccc3ccccc23)cc1)C(=O)O 14632738 FFMFZQISJICJAI-NRFANRHFSA-N 391.467 5.027 0 50 GKAA in-vitro CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 147165519 VWKJCCARGYKAHQ-SIJGTNEASA-N 382.592 5.690 0 50 GKAA C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(=O)c2ccccc2)c1 238791316 FZHFEYJMSPBJDE-CQSZACIVSA-N 381.834 5.452 0 50 GKAA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(OCC)cc3)cc2)CC1 245189220 BOJBRLBJBXWHNZ-MEMLXQNLSA-N 394.555 7.159 0 50 GKAA Cc1cccc(C)c1NC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)C[C@H]1C(C)(C)C 1772769697 VMEGTLZRJHDQCE-RXVVDRJESA-N 398.934 5.284 0 50 GKAA c1ccc(-c2cc(-c3nn4c(-c5ccco5)nnc4s3)c3ccccc3n2)cc1 704030 FYLGVESHFVBZFJ-UHFFFAOYSA-N 395.447 5.328 0 50 GKAA Cc1cc(OCc2nc(-c3ccc(Cl)cc3)no2)cc(C)c1Br 1160042 XDEQRMCVZKLFEN-UHFFFAOYSA-N 393.668 5.348 0 50 GKAA O=C(Nc1ccc(-c2csc(Nc3ccccc3F)n2)cc1)c1ccccc1 1206525 UROASRCFFLBOMD-UHFFFAOYSA-N 389.455 5.945 0 50 GKAA Cc1ccc(-c2nc(Oc3ccc(-c4ccccc4)cc3)c3ccccc3n2)cc1 4989738 GDMNKPWKYXBCIK-UHFFFAOYSA-N 388.470 7.065 0 50 GKAA CC(C)OP(=O)(OC(C)C)C(=CN(C)C)P(=O)(OC(C)C)OC(C)C 22016486 HABLCYWCUOZMRY-UHFFFAOYSA-N 399.405 5.433 0 50 GKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)c1 55542880 VLZOVNZPTTZJGN-UHFFFAOYSA-N 396.456 5.695 0 50 GKAA O=C(NCc1ccc(Oc2ccccc2)cc1)c1cc(-c2ccc(F)cc2)on1 1857800588 ICVVKLVQMKAVCC-UHFFFAOYSA-N 388.398 5.203 0 50 GKAA CC(C)[C@@H](NC[C@@H](O)CO[C@@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875343911 YECLEOKSKADBIN-IWMITWMQSA-N 396.358 5.419 0 50 GKAA Cc1sc2nc(-c3cccnc3)nc(Nc3ccc([C@@H](C)N)cc3)c2c1C 1875359943 UJXBPDAONBROBB-CYBMUJFWSA-N 375.501 5.133 0 50 GKAA CN(Cc1ccc(Cl)cc1Oc1ccc(F)c(Cl)c1)c1ccncn1 2325824608 JEXNVGCEONAPCI-UHFFFAOYSA-N 378.234 5.351 0 50 GKAA CCOc1cccc2c1NC(C)(C)c1sn(-c3ccccc3OC)c(=S)c1-2 1188539 SKNIPENYTFXBBJ-UHFFFAOYSA-N 398.553 6.003 0 50 GKAA O=C(Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1194017 INZPSEROXHNHFC-UHFFFAOYSA-N 389.263 6.115 0 50 GKAA COc1ccc(-c2csc(-c3nc(-c4ccc(OC)cc4)cs3)n2)cc1 1230845 YVKBPDSCIPBTRG-UHFFFAOYSA-N 380.494 5.618 0 50 GKAA c1ccc(C2=C(c3ccccc3)OC(c3ccccc3)=C(c3ccccc3)O2)cc1 1684662 KPABPYSZTYNHLF-UHFFFAOYSA-N 388.466 7.085 0 50 GKAA biogenic Cc1cc(Br)cc(C)c1NC(=O)c1c(F)c(F)c(F)c(F)c1F 2845825 OBPHCHHESRMXMS-UHFFFAOYSA-N 394.137 5.014 0 50 GKAA COc1ccc(-c2sc(NC(=O)c3cccs3)nc2-c2ccccc2)cc1 2982380 PBYYWFNOHZMWIQ-UHFFFAOYSA-N 392.505 5.800 0 50 GKAA COc1ccc([C@]2(CCNCc3ccc(Cl)cc3)CCOC(C)(C)C2)cc1 4201331 IFDGJYKFEZJLEA-HSZRJFAPSA-N 387.951 5.355 0 50 GKAA CCCn1cc([C@@H]2CC(=O)N(c3cccc4ccccc34)C2=O)c2ccccc21 5028103 BHSPYRDLGWWUQU-FQEVSTJZSA-N 382.463 5.252 0 50 GKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 12192530 GHLJPSFJLPAPMK-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA Cc1sc(NC(=O)Nc2ccccc2Br)nc1-c1ccccc1 13745997 FIDZWSFKIWAUAY-UHFFFAOYSA-N 388.290 5.525 0 50 GKAA Cc1ccnc(/N=c2\scc(-c3ccc(Cl)cc3)n2C2CCCCC2)c1 102317785 IYWCVBRKNNZBMX-FLFQWRMESA-N 383.948 6.311 0 50 GKAA Fc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3cccs3)C2)cc1 225780944 HBPLPRJDVZDLRM-SFHVURJKSA-N 381.501 5.435 0 50 GKAA Cc1cc(CN2CCCC[C@@H]2[C@@H]2CCCC[C@@H]2O)nc(-c2ccc(Cl)cc2)n1 252492566 MPHYCIIMNNJIBX-BDTNDASRSA-N 399.966 5.011 0 50 GKAA Cc1ccnc(-c2ccc(C(=O)N(Cc3cccnc3)C3CCCCC3)cc2)c1 426602372 GKYNXVOPJDBEFQ-UHFFFAOYSA-N 385.511 5.427 0 50 GKAA O=C(c1cncc(-c2ccccc2)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822721 KUECLTFWPRZGJI-UHFFFAOYSA-N 392.886 5.086 0 50 GKAA O=C(Nc1cccc2ccccc12)[C@@H]1CC2c3ccccc3C1c1ccccc12 1022533 JLOIJOCARPRUNE-MYIFBMMKSA-N 375.471 6.076 0 50 GKAA CCOC(=O)c1c(NC(=O)c2oc3cc(C)ccc3c2C)sc2c1CCC2 1057208 SAVKCEXCIRXMDH-UHFFFAOYSA-N 383.469 5.029 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccs1 1085370 NDFLYWSXRUIDMY-UHFFFAOYSA-N 389.263 6.115 0 50 GKAA CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(F)cc2)cs1 1159795 PEELSYAFACVUCT-UHFFFAOYSA-N 388.489 5.079 0 50 GKAA O=C(CSc1nc2ccccc2s1)N(c1ccccc1)c1ccccc1 1196110 MYTMSVLJPRQWMC-UHFFFAOYSA-N 376.506 5.753 0 50 GKAA Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1C(C)(C)C 12386637 VYYYWLICGIYQLX-NRFANRHFSA-N 381.545 5.038 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 15202865 FFLCKIGPXUHXHP-BNWDGWIJSA-N 398.675 7.843 0 50 GKAA O=C(Nc1nnc(COc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 17162624 XOMBJXDRBDONGC-UHFFFAOYSA-N 395.271 5.068 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19812664 ZYADRAHVVZXTNZ-UHFFFAOYSA-N 390.914 5.459 0 50 GKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1 19925451 FCARYQVMKUNKHM-UHFFFAOYSA-N 394.430 5.666 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)s3)nc21 20603954 DUKJHRUBWUDFIY-QMMMGPOBSA-N 381.473 5.400 0 50 GKAA Cc1nc(C)c(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C2CCCCC2)s1 95508040 LLMJALZMJAXCNS-NRFANRHFSA-N 393.556 5.561 0 50 GKAA CC(C)c1nc2ccc(NC(=O)C[C@@H](c3ccsc3)n3cccc3)cc2[nH]1 263587507 HOXWWVDWHLIJSP-IBGZPJMESA-N 378.501 5.168 0 50 GKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccc(F)cc4)c3)nc2c1 666941 BCMRXMXUPQHTBR-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA CCCOC(=O)c1cccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c1 1747828 ZBBADHXWRFKDQQ-UHFFFAOYSA-N 398.846 5.123 0 50 GKAA COc1ccc(C(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)cc1 2058111 UASNZFSRFTUSDM-SANMLTNESA-N 385.507 5.830 0 50 GKAA CCc1ccc(-n2sc3c(c2=S)-c2ccc(C)cc2N(C)C3(C)C)cc1 2069163 ASALXKSDFJZSOL-UHFFFAOYSA-N 380.582 6.491 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(-c2ccccc2)nc2ccccc12 2081524 DNDJLBIYUGVJQR-UHFFFAOYSA-N 393.273 6.461 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1)c1ccccc1F 2811539 JJSMUGPGFQXHLE-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1cccc(Cl)c1Cl 2828001 YPIQOEGZLRJXLX-LLVKDONJSA-N 381.328 5.634 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 4176635 DLSXXFHEJHUUOX-IFMALSPDSA-N 375.859 5.286 0 50 GKAA CCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OCC 4593274 RGAXVWXXAYGYOU-UHFFFAOYSA-N 384.479 6.208 0 50 GKAA CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(C(C)(C)C)cc1 5063735 XYRUJGSPEWMKSQ-UHFFFAOYSA-N 377.488 5.085 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)Cc1ccccc1Cl 5611037 BEWVWNGYSGPFME-DUPGQGGVSA-N 391.942 5.726 0 50 GKAA C[C@@H]1C(C2=NN=C(c3ccc(Cl)cc3)[C@H]2C)=NN=C1c1ccc(Cl)cc1 5675647 WNFRVPGJIFLLMJ-TXEJJXNPSA-N 383.282 5.283 0 50 GKAA Cc1c(OCc2cccc(C(F)(F)F)c2)ccc2c3c(c(=O)oc12)CCCC3 6184498 NZLMKPPSMSYRHX-UHFFFAOYSA-N 388.385 5.578 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1 6789021 VTYJVOGSIGIAFH-QZTJIDSGSA-N 386.539 5.945 0 50 GKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(F)cc1)C2=O 11666612 ZEZJMEPOMUWRBS-IGBFYBLQSA-N 394.530 5.712 0 50 GKAA Cc1cccc(N2C(=O)[C@H]3[C@@H](c4ccccc4)CC[C@@H](c4ccccc4)[C@H]3C2=O)c1 15836461 XVJHDDGBRLQPNR-UCDDGIFISA-N 395.502 5.462 0 50 GKAA CCN(CC)C(=O)/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 22239169 PSVOMXMYTLHKBU-QINSGFPZSA-N 379.891 5.074 0 50 GKAA O=C(O)C[C@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12 29055291 GSBAVONRPNJJOH-LLVKDONJSA-N 375.852 5.547 0 50 GKAA in-vitro O=C1CCCC[C@H]1[C@H]1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1 164579993 ROCBGWYRBGOKJX-RBUKOAKNSA-N 398.528 5.080 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257349629 PMRDJYSYMUJMKE-CVTNHUBSSA-N 396.659 7.475 0 50 GKAA O=C(NCC1(c2cccc(Cl)c2)CCCCC1)c1cc(O)nc2ccccc12 1875281385 OZAVEQYIUYBXRJ-UHFFFAOYSA-N 394.902 5.226 0 50 GKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC)ccc3c2=O)cc1 1153515 CFEABZDZKMOGNS-UHFFFAOYSA-N 378.346 5.565 0 50 GKAA CC[C@@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 1168818 VHJFCNZZSHBCCX-OAHLLOKOSA-N 396.516 5.583 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(Cl)cc2)cc1 1176370 RLLQUONXALBZSV-UHFFFAOYSA-N 386.904 5.061 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 1182341 MSNZLZFZXNAYQI-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA CC(=O)c1ccc(NC(=O)CC2(c3ccccc3)C3CC4CC(C3)CC2C4)cc1 1391358 VBZTZJLJCNOGMW-UHFFFAOYSA-N 387.523 5.612 0 50 GKAA Cc1nc(-c2cccc(NS(=O)(=O)c3cccc4ccccc34)c2)cs1 2200215 JZTLAAXCFCRYMT-UHFFFAOYSA-N 380.494 5.073 0 50 GKAA aggregator CCn1c(SCc2cccc(Br)c2)nnc1-c1cccs1 2522447 REDAGPVGCONLPC-UHFFFAOYSA-N 380.336 5.081 0 50 GKAA Cc1ccc(NC(=S)NC(=O)c2sc3ccccc3c2Cl)cc1Cl 2861319 HIUYHFJXOPAANR-UHFFFAOYSA-N 395.336 5.643 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)CSCc1ccc(Br)cc1 2882296 KBCCRLAZVCSMOV-UHFFFAOYSA-N 392.362 5.753 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1Cl)Nc1ccccc1-2 2914481 MXDPNWYOALQDKE-GOSISDBHSA-N 398.919 5.587 0 50 GKAA CCOc1ccc2nc(SCc3c(C)cc(C)c(C(C)=O)c3C)sc2c1 2999531 FAYJSJVRWNPSBJ-UHFFFAOYSA-N 385.554 6.115 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(Cl)cc2)C1 5916772 PGDACKXOKLZAAW-GFCCVEGCSA-N 376.953 5.777 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(C(=O)Nc2cccc(C)c2)cc1 6217108 CDDVCINWDYVQNP-UHFFFAOYSA-N 394.858 5.162 0 50 GKAA CC[C@@H](C)c1ccc(-n2c(S)nnc2CSCc2ccccc2C)cc1 6394173 ZJBCFRZRYWEQMH-OAHLLOKOSA-N 383.586 5.811 0 50 GKAA COc1cccc(NC(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1 16944564 UIWASIFWSITPQT-UHFFFAOYSA-N 382.489 5.155 0 50 GKAA COc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccco3)=NN12 19893482 MWXOWQDECWUVOZ-UTKZUKDTSA-N 380.831 5.184 0 50 GKAA CCc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O 20607616 INNVAFCCUUWNAL-QPTUXGOLSA-N 399.962 5.476 0 50 GKAA COc1ccc(C(SCCC(=O)O)(c2ccccc2)c2ccccc2)cc1 196136985 SZUNYBJVQYEMOW-UHFFFAOYSA-N 378.493 5.195 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(CO5)[C@H]3CC[C@]12C 253614798 CAFQTADKAGPOOJ-QWGCIYLDSA-N 386.664 7.487 0 50 GKAA CCCCOc1c(Cl)cc(C(=O)N[C@H]2CCCC23CCCC3)cc1OCC 1875357560 LNTHQXNTEOXVFT-IBGZPJMESA-N 393.955 5.760 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)c1sc2cccc(Cl)c2c1Cl 2059001 RIBBMOLBOKAROY-UHFFFAOYSA-N 391.106 6.767 0 50 GKAA CCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1CC 2762769 KZHJMKQSIAJRAL-UHFFFAOYSA-N 380.897 5.483 0 50 GKAA O=S(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccc2ccccc2c1 4148009 BDDYBFKGGNNRHI-UHFFFAOYSA-N 375.449 5.433 0 50 GKAA Brc1ccc(C2=NN3[C@@H](C2)c2ccccc2OC32CCCC2)cc1 4743572 BOIGMACIYKOYLJ-SFHVURJKSA-N 383.289 5.263 0 50 GKAA CCOC(=O)/C=C(/c1ccccc1)[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 5324755 XCDDNTLAYNLPRV-JFARUEAUSA-N 391.898 6.140 0 50 GKAA Cc1ccc([C@H](C)CCN2CCC(c3[nH]ncc3Cc3ccccc3)CC2)o1 12151274 WYRWGPUXBUZTSB-GOSISDBHSA-N 377.532 5.275 0 50 GKAA CC(C)c1nccc(-c2c(-c3ccccc3)ncn2[C@@H](C)Cc2ccncc2)n1 65419230 IRHQSDUXPHCVLT-SFHVURJKSA-N 383.499 5.329 0 50 GKAA Cc1cccnc1CN1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1 67674811 URCNWLQMVAZEDC-UHFFFAOYSA-N 395.506 5.117 0 50 GKAA COc1ccc2ccccc2c1CN1CCN2CCC[C@@H]2[C@H]1C1CCCCC1 824764614 MWLFQZZXBICIMK-ILBGXUMGSA-N 378.560 5.077 0 50 GKAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)C1(C)C 1875330470 YQCBMIKOSHAVHW-YLJYHZDGSA-N 376.525 6.140 0 50 GKAA Cc1ccc(Br)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840171 RWPRMUVSZYNUEF-UHFFFAOYSA-N 378.335 6.119 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccccc1F 708642 GMOJBIZXJWHPSR-UHFFFAOYSA-N 383.444 5.292 0 50 GKAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(Cl)c2Cl)CC(=O)N1 709271 OCPWZUPWKPYBEI-OAHLLOKOSA-N 396.314 5.137 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4C(=O)O)cc3)sc2c1 754746 JJQPXZDWOBGYJV-UHFFFAOYSA-N 388.448 5.222 0 50 GKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2sc3ccccc3c2Cl)c1 814719 RYPULMPLUWGXDE-UHFFFAOYSA-N 393.295 5.809 0 50 GKAA Cc1ccc2nc(-c3ccc(NS(C)(=O)=O)cc3)cc(-c3ccccc3)c2c1 1077340 CAEBUMXEKSDMMO-UHFFFAOYSA-N 388.492 5.249 0 50 GKAA CC(=O)c1ccc(COC(=O)c2ccccc2SCc2ccccc2)cc1 1125071 BDBTZUIFYMRVPV-UHFFFAOYSA-N 376.477 5.539 0 50 GKAA CCCOc1ccc(/C=C/C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1778148 VWDZZCWDVRJCQT-BJMVGYQFSA-N 383.797 5.800 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(Cl)cc1 1797505 AXTWHSDYVBVWFT-UHFFFAOYSA-N 390.866 6.255 0 50 GKAA C[C@@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)c1ccccc1 2079485 TUXYQRZLMMLZNG-QGZVFWFLSA-N 381.431 5.330 0 50 GKAA Cc1cccc2c1N(C(=O)Cc1ccccc1)C(C)(C)c1ssc(=S)c1-2 2271815 ZSECKKFBCUPNBF-UHFFFAOYSA-N 397.590 6.339 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 2291717 NMMBZKSNBPEJIC-UHFFFAOYSA-N 390.280 6.340 0 50 GKAA FC(F)(F)c1cccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)c1 2295709 UNBZWIDYKJOPJW-UHFFFAOYSA-N 399.803 6.713 0 50 GKAA CCOc1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2630178 LNNAJYGYDSFWRV-UHFFFAOYSA-N 377.284 5.375 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 2856802 CCOGMSXBOLDKFW-KRWDZBQOSA-N 395.572 5.635 0 50 GKAA CCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1 2946360 AMKUQBRKJHVYMN-UHFFFAOYSA-N 388.467 5.288 0 50 GKAA O=C(Nc1ccccc1)C(C(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2 4012667 AFTOYKUWCQLEMH-UHFFFAOYSA-N 388.511 5.096 0 50 GKAA CC(C)CCC[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 4095573 IZVFFXVYBHFIHY-SKCNUYALSA-N 386.664 7.389 0 50 GKAA endogenous,in-man Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(C)cc2)cc1 4309614 PYSRIEIFSXOLOL-UPVQGACJSA-N 388.898 6.199 0 50 GKAA Cc1cccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)c1C 6968166 CUDPRCLLBOTYFL-UHFFFAOYSA-N 384.936 5.319 0 50 GKAA Cc1cccc(C)c1NC(=O)c1cc(C2CC2)nc2c1c(C)nn2-c1ccccc1 7004107 GDFLAOWKVVVPNF-UHFFFAOYSA-N 396.494 5.475 0 50 GKAA Cc1cccc(-c2nc(CN(C)Cc3cnn(-c4ccccc4C)c3)c(C)o2)c1 11840165 QIMBKTRMTGKZGJ-UHFFFAOYSA-N 386.499 5.085 0 50 GKAA CC(C)c1nnc(SCc2ccc(Cl)c(Cl)c2)n1C[C@@H]1CCCO1 17078787 YTDIDTJLSHMISV-ZDUSSCGKSA-N 386.348 5.180 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)Cc1ccc(Cl)cc1 722930 NATSALATMWNWDZ-UHFFFAOYSA-N 377.831 5.033 0 50 GKAA O=C(C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc2ccccc12 877615 YVURXVPYSKPAOK-XMMPIXPASA-N 394.474 5.340 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1oc2ccc(Br)cc2c1C 1057171 VPCQWXBHVLKOFL-UHFFFAOYSA-N 394.652 5.418 0 50 GKAA Cc1ccc(C(=O)N(Cc2nc(-c3ccc(Cl)cc3)no2)C(C)C)c(C)c1 1122863 YXAIAKPPZQBGTN-UHFFFAOYSA-N 383.879 5.058 0 50 GKAA O=C(CSc1nc2cc(Cl)ccc2s1)Nc1nc2ccccc2s1 1162890 SDAVFCKQXAUTCK-UHFFFAOYSA-N 391.930 5.290 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccc(OC)cc2)c2ccccc2OC)cc1 1832001 OJPCZQJSRIQTSG-QHCPKHFHSA-N 391.511 5.024 0 50 GKAA biogenic O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc2c(c1)OCO2 2755312 GFCOAZAUNYEVRC-UHFFFAOYSA-N 393.251 5.098 0 50 GKAA CCOc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2ccc(F)cc2)n1 2852692 RDMWEJTZUDLUAK-UHFFFAOYSA-N 375.403 5.312 0 50 GKAA COc1ccc(CNC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)cc1 2982723 JYLKDEBTFDGTAT-UHFFFAOYSA-N 397.927 5.571 0 50 GKAA CCOc1ccc(NC(=O)c2cc3cc4cc(OC)ccc4nc3s2)cc1 4900604 UIVXNASGFBLBJR-UHFFFAOYSA-N 378.453 5.109 0 50 GKAA Cc1cc2sc(NC(=O)c3sc4ccccc4c3Cl)nc2cc1Cl 6922320 NTWMTBHQYSZNPV-UHFFFAOYSA-N 393.320 6.379 0 50 GKAA O=C(O)CCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 14632619 KPJLWYDRVBUVDL-UHFFFAOYSA-N 387.435 5.065 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)s1 20605357 GEVBMQRSEIVOOU-UHFFFAOYSA-N 377.366 5.615 0 50 GKAA CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1 62260292 JMIFGARJSWXZSH-UHFFFAOYSA-N 380.451 5.399 0 50 GKAA in-vitro CCC[C@H](F)Cn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21 96024555 UICLYSQZTBGUIE-KRWDZBQOSA-N 376.431 5.547 0 50 GKAA in-vitro Brc1cccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)c1 196714274 DDBBDAMKFOHQJR-NRFANRHFSA-N 377.285 5.805 0 50 GKAA Cc1ccc(Nc2nc(-c3ccccc3)nc(O)c2NC(=O)c2ccccc2)cc1 2050024937 JJKQBUXXRVWDHF-UHFFFAOYSA-N 396.450 5.154 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(C)c1-c1ccc(F)cc1 662933 RTLAEAZMQKSZAP-UHFFFAOYSA-N 389.473 5.353 0 50 GKAA O=C(Nc1cccc(Cl)c1N1CCCCC1)c1ccccc1Br 1065269 LVBNKJDTDSMXMN-UHFFFAOYSA-N 393.712 5.345 0 50 GKAA CC(C)(C)c1ccc(S(=O)(=O)CCSc2nc3ccccc3s2)cc1 1126996 PLAYGPWQHUCWCO-UHFFFAOYSA-N 391.583 5.160 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)oc2cc1C 1209766 LZWOCUWHWZIJFE-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1cccc(F)c1 1777087 ZROLPRVKSDOZFM-UHFFFAOYSA-N 394.785 5.472 0 50 GKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(Br)cn2)o1 2970189 JQPDPXDCTHGVTI-UHFFFAOYSA-N 391.652 5.318 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(C)cc2C)cc1 6048163 NMUJKKGXCAMXOY-AOYPEHQESA-N 398.506 5.944 0 50 GKAA COc1ccccc1NC(=O)Nc1nnc(/C=C/c2ccccc2Cl)s1 9041257 OCFGGPVSKBRBIE-ZHACJKMWSA-N 386.864 5.015 0 50 GKAA Cc1ccc(C(=O)N(Cc2cccc(OCCc3ccsc3)c2)C2CC2)cc1 14881599 CVXDZICFFXTTCM-UHFFFAOYSA-N 391.536 5.483 0 50 GKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCCC[C@@H]1c1nccs1 14954452 MENRCJCWSHDCGU-QGZVFWFLSA-N 375.444 5.112 0 50 GKAA Cc1ccc(C(=O)O[C@H](C)c2nc3cc(C(F)(F)F)ccc3n2C)c(Cl)c1 1875342681 CJGGTGFVPAFMIB-LLVKDONJSA-N 396.796 5.472 0 50 GKAA C[C@@H]1C(=O)O[C@@H]2CC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]3(C)CC[C@H]1[C@@]23C 2332925089 CYMYBAFVUCGPLA-MUNARKKMSA-N 386.576 5.268 0 50 GKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccs2)c2ccccc2)C[C@@H]1C 887805 QOQHHUHARCNNOT-KKSFZXQISA-N 390.508 5.281 0 50 GKAA CCCC(=O)NC(=S)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 1179578 GDLCKVBHCTWAOO-UHFFFAOYSA-N 389.933 5.230 0 50 GKAA COc1ccc(CNCC[C@]2(c3ccc(C)cc3)CCO[C@@H](C(C)C)C2)cc1 1815758 WLQFTMKJBMLBJR-RPBOFIJWSA-N 381.560 5.256 0 50 GKAA biogenic Cc1cccc(OP(=O)(Nc2ccccc2)Oc2cccc(C)c2C)c1C 2590333 WVGPBSIZMWFQBC-UHFFFAOYSA-N 381.412 6.598 0 50 GKAA O=C(CSCc1c(Cl)cccc1Cl)NCCSc1ccccc1 2854595 IPDYPRLJHOXGMW-UHFFFAOYSA-N 386.369 5.135 0 50 GKAA Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2Cl)cc1Cl 2878359 BWQBMBUYXUAGAL-UHFFFAOYSA-N 389.238 5.399 0 50 GKAA Brc1cccc(N2N=C(c3cccs3)C[C@@H]2c2cccs2)c1 4578214 WBKJRLKGUMZVKA-OAHLLOKOSA-N 389.343 5.928 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4910546 QMGZZKXCLSWBJE-SPKLELGKSA-N 385.891 5.235 0 50 GKAA CC(C)=C[C@@H]1[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C 5195910 FJDPATXIBIBRIM-YPAWHYETSA-N 375.468 5.825 0 50 GKAA in-man CCCOc1ccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1 5393251 LXCUFBQHTWOYFW-UHFFFAOYSA-N 387.439 5.239 0 50 GKAA CC(=O)Nc1ccc(Oc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 5519296 LZKVTGPFOSSGHS-UHFFFAOYSA-N 395.871 5.762 0 50 GKAA O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)c1cccc(Cl)c1 12377042 OWEXQPANHZNZJV-UHFFFAOYSA-N 375.815 5.309 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 19879108 YMBRKTZNBLUYBA-IRLDBZIGSA-N 396.824 5.861 0 50 GKAA COc1ccccc1-c1ccccc1P(C1CCCCC1)C1CCCCC1 36442258 YXJPHYNYXMEWKW-UHFFFAOYSA-N 380.512 7.135 0 50 GKAA Brc1ccc(-c2ccc(-c3csc(-c4cccnc4)n3)cc2)cc1 84847199 JDYTUPYDVRWTAD-UHFFFAOYSA-N 393.309 6.302 0 50 GKAA CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)[C@@H]1CC3c4ccccc4C1c1ccccc13)C2 100744635 SPUVSTRSHLYWPN-KIQDUSCZSA-N 385.551 5.615 0 50 GKAA CCOCc1ccccc1NCc1ncc(-c2ccccc2Br)o1 225420857 LGKMBJXKSXSRRM-UHFFFAOYSA-N 387.277 5.253 0 50 GKAA CCOc1ccc([C@@H]2CC(=O)c3c(nc4oc(-c5ccccc5)cc4c3N)C2)cc1 334160938 PGATUTQTVUGFQC-KRWDZBQOSA-N 398.462 5.388 0 50 GKAA C[C@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)NCc1cccc(Cl)c1 1875279466 KDHNLSRJCCALPJ-LJQANCHMSA-N 396.840 5.580 0 50 GKAA Cc1ccccc1OCc1nnc(SCc2ccccc2)n1-c1ccccc1 1124676 PHOPZHQYAWFZFA-UHFFFAOYSA-N 387.508 5.447 0 50 GKAA CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C 1694481 PFANXOISJYKQRP-UHFFFAOYSA-N 382.588 7.242 0 50 GKAA aggregator,in-vitro Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@H]1C[C@@H]1c1ccccc1 2764506 JCCSFSVTMZGLAX-SJORKVTESA-N 397.881 5.083 0 50 GKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2 4897730 SHPRLFUDWZRGQW-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA CC[C@H]1CCc2sc(C(=O)Nc3nnc(-c4cccs4)s3)cc2C1 6489704 KTUPFORXCBJMGI-JTQLQIEISA-N 375.544 5.095 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(N3CCC(NC4CCCC4)CC3)cc2)c(C)c1 14880566 LYQPVZSOXQZLCH-UHFFFAOYSA-N 391.559 5.057 0 50 GKAA CC(=O)c1cccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(O)c2)c1 19789218 DLXBXZOVDQFKKR-SANMLTNESA-N 396.490 5.224 0 50 GKAA O=C1CC[C@@H](N2CCC[C@H](c3ccccc3)C2)CCN1Cc1ccccc1Cl 43125160 KTSHULMOZSFPSP-RBBKRZOGSA-N 396.962 5.101 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccc(C)c(C)c3)c3ccccc3n2)cc1 677346 HOMRKKKUNCHVAG-UHFFFAOYSA-N 382.463 5.780 0 50 GKAA O=C(Nc1nc2ccc(Cl)cc2s1)C(c1ccccc1)c1ccccc1 947125 LJUWEHZNYUKTAQ-UHFFFAOYSA-N 378.884 5.720 0 50 GKAA Cc1c(NC(=O)c2cc3ccccc3o2)cccc1-c1nc2ccccc2s1 989735 CTMHNLGRFJNHHZ-UHFFFAOYSA-N 384.460 6.270 0 50 GKAA O=C(NCc1cc2ccccc2[nH]1)c1cc(-c2ccccc2)nc2ccccc12 1068290 ATNBQJFMRGOSDE-UHFFFAOYSA-N 377.447 5.313 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1cccc(Cl)c1Cl 1181011 CBMKFNZRNXTVFM-RMKNXTFCSA-N 385.703 5.173 0 50 GKAA O=c1oc2cc(OCc3cccc(Br)c3)ccc2c2c1CCCC2 1972611 CVJNHAUENYUQNA-UHFFFAOYSA-N 385.257 5.013 0 50 GKAA Cc1ccc(C(=O)N[C@@H](Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1 2672805 LDLMAYKGORPCFD-QGZVFWFLSA-N 385.722 5.150 0 50 GKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccccc1F 2811336 KNKXIOALBMQKDG-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA c1ccc(Oc2ccc(Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)cc1 2911356 QLTWZLWLRMAAGH-UHFFFAOYSA-N 394.499 7.499 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc2ccccc12 2984450 NVFTWYKXFCAWGC-UHFFFAOYSA-N 380.472 6.369 0 50 GKAA COc1ccc(C2=NN(c3cccc(Cl)c3)[C@@H](c3ccc(F)cc3)C2)cc1 5073985 PQAPCPBSOSMGGG-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA Cc1cccc2c(C(=O)NCc3cccs3)cc(-c3ccc(Cl)cc3)nc12 6789521 CHBCELDDHBNHFH-UHFFFAOYSA-N 392.911 5.855 0 50 GKAA COc1cccc(NC(=O)Nc2nnc(/C=C/c3ccccc3Cl)s2)c1 8769547 ITRJKPNLNREUBD-MDZDMXLPSA-N 386.864 5.015 0 50 GKAA O=C1[C@@H]2[C@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1C1CCCCC1 18059933 LIEUJQSFQRGXRZ-CJRSTVEYSA-N 385.507 5.058 0 50 GKAA aggregator COc1ccc([C@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1 101084407 GKMQPALIGRTFDM-HSZRJFAPSA-N 380.451 5.010 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccncc1F 169747712 KKOFZNIMGWDVQS-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA Cc1c(C2CCN(CCc3ccccc3)CC2)noc1-c1ccc(Cl)cc1 602172 QDMAKDIDFJTXEL-UHFFFAOYSA-N 380.919 5.726 0 50 GKAA in-vivo O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl 673844 WIIZHTFPCFIUIQ-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA Cc1sc(NC(=O)CSc2nc3ccccc3s2)nc1-c1ccccc1 685777 SXXXIDAQTFLPLP-UHFFFAOYSA-N 397.550 5.459 0 50 GKAA CC(C)(C)c1cc(CSc2nc3ccccc3s2)cc(C(C)(C)C)c1O 2023809 ZYYUZUSSUOFZMP-UHFFFAOYSA-N 385.598 6.889 0 50 GKAA O=c1oc2cc3occ(-c4ccc(Br)cc4)c3cc2c2c1CCCC2 2121541 QKOQDIWTUMYITQ-UHFFFAOYSA-N 395.252 5.848 0 50 GKAA biogenic Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCCc1ccccc1 2737194 RBGSTRLAUWNPKI-UHFFFAOYSA-N 394.518 5.963 0 50 GKAA CCc1cc(=O)oc2cc(OCc3c(Cl)cccc3Cl)c(Cl)cc12 2895352 ZTRMTYYPUJVQBS-UHFFFAOYSA-N 383.658 5.895 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)Cc1ccc(Cl)cc1 2968784 JOYNXFGUKYNZGU-UHFFFAOYSA-N 392.911 6.106 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1 2984756 COMSUNAJKCBPGB-XYOKQWHBSA-N 388.854 6.109 0 50 GKAA COc1cc2c(cc1NC(=O)c1ccc(Br)o1)oc1ccccc12 3567052 QJAQDQGBSQRQGR-UHFFFAOYSA-N 386.201 5.202 0 50 GKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc2nccnc2c1 4810961 LRMVHENXMOQTHO-UHFFFAOYSA-N 375.815 5.328 0 50 GKAA COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)OC 4829028 YNGRQQKJRMLACJ-UHFFFAOYSA-N 398.628 7.134 0 50 GKAA biogenic O=C(CSc1cccc2ccccc12)Nc1nnc(-c2ccccc2)s1 4869798 LAJUJVJYUJEPHN-UHFFFAOYSA-N 377.494 5.089 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 5063973 IBJQRTZBACEDQF-UHFFFAOYSA-N 388.939 5.624 0 50 GKAA O=C(CSc1nc(-c2ccccc2)nc2c1CCCC2)c1ccc(Cl)cc1 5903082 MKRUQPQAIZGIJD-UHFFFAOYSA-N 394.927 5.651 0 50 GKAA CCCC[C@H](CC)CN1CN(C[C@H](CC)CCCC)C[C@@](C)(NCC(C)C)C1 44125804 OJLULESONDKAAN-QEIWAGNOSA-N 395.720 5.999 0 50 GKAA C[C@@H](c1ccc(-c2cnn3cc(-c4ccncc4)cnc23)cc1)N1CCCCC1 426389521 WCWKYBLKQYCQNJ-SFHVURJKSA-N 383.499 5.005 0 50 GKAA C[C@H](Sc1nccc(-c2ccc(Br)cc2)n1)C(=O)c1ccccc1 1875341874 LRHIHJCRIFOEOU-ZDUSSCGKSA-N 399.313 5.270 0 50 GKAA O=C(NC1CCCCCC1)c1ccc(COc2cc(Cl)ccc2Cl)o1 673147 LYPMZUNFQZUABF-UHFFFAOYSA-N 382.287 5.618 0 50 GKAA O=C(CSc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21 705508 ABKHXRBPKKSBDC-UHFFFAOYSA-N 390.489 5.749 0 50 GKAA aggregator CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 851333 ZBYBTAOQJQRRNB-UFBFGSQYSA-N 386.628 5.889 0 50 GKAA O=C(CCc1ccccc1)Nc1nc(-c2cccc(Br)c2)cs1 937348 KNXADIJJZZTNIJ-UHFFFAOYSA-N 387.302 5.144 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1cccc(NC(=O)Nc2ccc(F)cc2)c1 1055245 CEIYJFNTECXIFZ-UHFFFAOYSA-N 382.370 5.253 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@@H]1COc2ccccc2O1 1139674 RDPXARRAUHIUDZ-QFIPXVFZSA-N 391.492 5.066 0 50 GKAA Brc1ccc(-c2oc(-c3ccccc3)nc2-c2ccccc2)cc1 2908126 RSGIHVNBCMWCHO-UHFFFAOYSA-N 376.253 6.438 0 50 GKAA CCCCc1ccc(NC(=S)NC(=O)c2ccc(OCC)c(Cl)c2)cc1 2985523 GKALBORSTITJGN-UHFFFAOYSA-N 390.936 5.208 0 50 GKAA CCc1ccc([C@@H](C)NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1 4553273 PAZUXACKMGRSFT-OAHLLOKOSA-N 379.481 5.188 0 50 GKAA Clc1ccc(Oc2cccc(CN3CCC(Cc4ccccc4)CC3)c2)cc1 4978116 FGJDFFFBSXBBRA-UHFFFAOYSA-N 391.942 6.587 0 50 GKAA Cc1cccc(NC(=O)Cn2cc(C(=O)c3ccccc3)c3ccccc32)c1C 8590338 YXPKUJOOPNKEHN-UHFFFAOYSA-N 382.463 5.128 0 50 GKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2cccs2)cc1 14970181 PCHQAYIEHOPCTL-UHFFFAOYSA-N 380.513 5.021 0 50 GKAA CCCCOc1ccc(NC(=S)Nc2ccc(-c3ccccn3)cc2)cc1 33488198 QMFVVZIHWDIIDW-UHFFFAOYSA-N 377.513 5.736 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 252693166 BGSWILYBWIQYKQ-WRRVINCMSA-N 394.555 5.536 0 50 GKAA biogenic CC(C)(C)c1cccc(C(=O)N2C[C@H](c3ccccc3)Nc3ccccc32)c1N 1875357376 FAMAKOJAHWGLDT-OAQYLSRUSA-N 385.511 5.380 0 50 GKAA CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1 2088617635 MWTNHMQXSIWVJZ-IFSQOONMSA-N 382.538 8.122 0 50 GKAA C[C@H](NC(=O)Nc1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1 2325860508 KKWDHJVXJBCDAX-HNNXBMFYSA-N 393.874 5.156 0 50 GKAA O=C(Sc1nc2ccccc2o1)N1c2ccccc2Sc2ccccc21 1002605 YHYQFNOEMTXONI-UHFFFAOYSA-N 376.462 6.343 0 50 GKAA O=C(Nc1nc2ccccc2n1CCOc1ccccc1Cl)c1ccccc1 1071987 GPAQHSDAFUKXGN-UHFFFAOYSA-N 391.858 5.021 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 1177856 IEGGYXIKLHBBRY-UHFFFAOYSA-N 394.883 5.879 0 50 GKAA CCCOC(=O)c1c(-c2ccc(C(C)C)cc2)csc1NC(=O)c1ccco1 2102693 QXVXCPPERLLRNB-UHFFFAOYSA-N 397.496 5.951 0 50 GKAA O=C(Nc1ccc(Nc2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F 2773937 YYVGXTGKLYCVKL-UHFFFAOYSA-N 378.300 5.378 0 50 GKAA S=C(NCCc1ccc(Cl)cc1)Nc1ccc(Nc2ccccc2)cc1 2841982 WIEMZOUJYBROSM-UHFFFAOYSA-N 381.932 5.613 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1-c1ccccc1 2845033 PNKRUZIOGNSPDI-UHFFFAOYSA-N 375.777 6.278 0 50 GKAA CSc1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 2875317 QZJKMNLECUZGMR-UHFFFAOYSA-N 379.550 6.262 0 50 GKAA Clc1ccc(-c2nnc(SCCCCOc3ccccc3)o2)c(Cl)c1 2931941 QBGSWCSTQYZPBM-UHFFFAOYSA-N 395.311 5.995 0 50 GKAA Clc1ccc(CNCC[C@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1 2997450 GSHHIMAEHLLDTP-OAQYLSRUSA-N 393.914 5.575 0 50 GKAA Cc1ccc(S[C@@H](CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)cc1 4118433 IQRUXOCQSJAEKD-QFIPXVFZSA-N 382.525 5.861 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 4176630 DLSXXFHEJHUUOX-RBBKRZOGSA-N 375.859 5.286 0 50 GKAA CC1=C(C)[C@]2(C)c3c(C)c4c(c(C)c3[C@@]1(C)N2C)[C@@]1(C)C(C)=C(C)[C@]4(C)N1C 5678706 DLKWAUOLKXUZTD-FATVKVNYSA-N 376.588 5.755 0 50 GKAA Brc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN23)cc1 5739526 ZWFKIXZXLGPQOX-XLIONFOSSA-N 395.256 5.284 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3cccnc3)c3cc(Cl)ccc3n2)s1 6614133 IFYRULQZDRHCJO-UHFFFAOYSA-N 393.899 5.250 0 50 GKAA Cc1occc1C(=O)[C@H]1C(C(C)(C)C)=CS/C1=N\c1ccc(C(=O)O)cc1 6921386 GHXSVYMMHHSQBJ-LLWUOSFCSA-N 383.469 5.492 0 50 GKAA Cc1occc1C(=O)N1CCC[C@@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1 14980907 KWHYIYXFYUNYFU-LJQANCHMSA-N 389.451 5.115 0 50 GKAA Oc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cc3ccccc3[nH]2)c1 20599887 BNNIWYSEUIWEMI-SANMLTNESA-N 393.490 5.503 0 50 GKAA COc1ccc([C@@H]2[C@H]3C(c4ccc(Cl)cc4)=N[C@@H](C4CCCCC4)N32)cc1 36370608 JXHDDTCKFBPDJD-FUKBKCBYSA-N 380.919 5.483 0 50 GKAA C[C@@H](CN1CCOc2c(O)cc(-c3ccc(Cl)cn3)cc2C1)c1ccccc1 67540747 GCFGPHZMOXBKTO-INIZCTEOSA-N 394.902 5.106 0 50 GKAA O=C1C[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 100772563 QNPNFPQGRFYKOX-QGZVFWFLSA-N 391.854 5.255 0 50 GKAA C[Si](C)(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21 170172138 TZWIUTIZUVVALM-UHFFFAOYSA-N 388.586 7.398 0 50 GKAA C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12 253615035 TYIHIKBNILWRFK-HXXQGXMUSA-N 378.556 6.421 0 50 GKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1-c1ccccc1 1160067 LZEQSDNOHKOZII-UHFFFAOYSA-N 396.284 5.442 0 50 GKAA Cc1ccc(Nc2nnc(-c3ccc(C(=O)N(C)C)cc3)c3ccccc23)cc1 1215574 BAQDBPNONPOWJQ-UHFFFAOYSA-N 382.467 5.051 0 50 GKAA COC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cccc2ccccc12 1895309 CYYAJLUOLGZVRF-UHFFFAOYSA-N 387.460 5.607 0 50 GKAA CC(C)(C)c1ccc(OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2079395 SIJCKROELTUXJV-UHFFFAOYSA-N 381.475 6.419 0 50 GKAA CCC[C@]1(O)C[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@H]1C 2590475 JNMBOTCAWAEZQM-PLBGURBNSA-N 378.343 5.936 0 50 GKAA O=C(CSc1nccc(-c2ccc3ccccc3c2)n1)c1ccc(F)cc1F 2805576 UDNAUOLCHHIWCF-UHFFFAOYSA-N 392.430 5.550 0 50 GKAA COP(=O)(OC)[C@@H](Nc1cc(Cl)cc(Cl)c1)c1c[nH]c2ccccc12 4947661 SPJLKMANYYGOMK-QGZVFWFLSA-N 399.214 6.071 0 50 GKAA Cc1c([C@@H](C)NCc2cc3ccccc3[nH]2)cnn1-c1cccc2ccccc12 11818697 DTTCOOARSDUCBZ-QGZVFWFLSA-N 380.495 5.666 0 50 GKAA Cc1ccc(CN2CCC(CN(C)Cc3cnc(-c4ccccc4)s3)CC2)o1 11872960 NIQNQACJJLBKLQ-UHFFFAOYSA-N 395.572 5.056 0 50 GKAA CCc1ccc(C(=O)c2cn(CCC[C@@H](C)O)c3ccccc23)c2ccccc12 95215361 QRNSSTWZDKYLOO-GOSISDBHSA-N 385.507 5.749 0 50 GKAA in-vitro O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(Oc2ccccc2-c2ccccc2)cc1 100972179 ULGPNVANIRSCBR-DHIUTWEWSA-N 395.458 5.602 0 50 GKAA CCc1ccc2oc(C(=O)Nc3cccc(Cl)c3N3CCOCC3)c(C)c2c1 334161452 BCCRBMCFLRWMNK-UHFFFAOYSA-N 398.890 5.046 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2N(C)c2ccccc2)c2c(c1)[C@H](C)CCN2 2325841704 DKZQQWIAHNTWDA-GOSISDBHSA-N 385.511 5.934 0 50 GKAA COc1ccc(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 639245 MIDDLGBPIGIDDQ-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3-c3ccccc3)nc1-2 1130509 OMEAQVWEPNKDQE-UHFFFAOYSA-N 398.487 5.642 0 50 GKAA Cc1cc(=O)oc2cc(OCC(=O)c3ccc4ccccc4c3)c(Cl)cc12 1153908 YBPDJURCVYYJMA-UHFFFAOYSA-N 378.811 5.170 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1Cl 1190278 PZOYXJIRMFOHJR-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1Cl 1207407 WTOGLFNHNDAQNF-UHFFFAOYSA-N 387.266 5.240 0 50 GKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 1453750 UYHBDYPRCZCUBN-SIKLNZKXSA-N 394.858 5.574 0 50 GKAA CCCOc1ccc(-c2csc3ncn(Cc4ccccc4F)c(=O)c23)cc1 1912007 WPBJCVCRMXAUAD-UHFFFAOYSA-N 394.471 5.101 0 50 GKAA CCCCCOc1ccc(N[P@@](C)(=O)Oc2ccc(C(C)C)cc2)cc1 2059532 GDMONDSBBCGMTC-SANMLTNESA-N 375.449 6.693 0 50 GKAA Cc1ccc(-c2cc(C(=O)Oc3cccc(C)c3C)c3cc(C)ccc3n2)cc1 2577072 PSHKHVFVJYVAOX-UHFFFAOYSA-N 381.475 6.355 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(C(C)C)cc2)c1 2836480 APNLVZBXKQCAHU-UHFFFAOYSA-N 388.895 5.220 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N[C@H](C)[C@H]3CCCO3)cc(-c3ccccc3)nc12 2867463 HXCPNLHYIOIFNZ-QVKFZJNVSA-N 394.902 5.161 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 4689114 VMANBEPRPGXBOG-UHFFFAOYSA-N 396.657 6.168 0 50 GKAA COc1ccccc1OCCCCOc1c(C)cc(C)cc1Br 4701914 XPYNSNJFZCAQMY-UHFFFAOYSA-N 379.294 5.313 0 50 GKAA CCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(N(C)C)cc1)C2 4794611 LUXXZUSPZKDIOM-SFHVURJKSA-N 396.531 5.039 0 50 GKAA O=C(C1=CCCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1 11933298 QYQAJYARKVDWEU-JOCHJYFZSA-N 376.887 5.406 0 50 GKAA CCOc1ccc([C@H](Nc2ccc(C)cc2)[P@]2(=O)OCC[C@@H](C)O2)cc1 13468394 LYMPIGUWBRSNLO-YPXVIYJXSA-N 375.405 5.523 0 50 GKAA COc1ccc(-c2nc3ccccc3c(C(=O)O)c2-c2ccc(OC)cc2)cc1 71770130 SMHDARQQMQFNPL-UHFFFAOYSA-N 385.419 5.284 0 50 GKAA Cc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1 632025 ODWFHLYGRTWIRH-UHFFFAOYSA-N 375.453 5.182 0 50 GKAA O=c1cc2c(nn1-c1ccc(Cl)cc1)c1ccccc1n2Cc1ccccc1 1059409 LGEWNPCBMRWIBD-UHFFFAOYSA-N 385.854 5.042 0 50 GKAA Cc1cc(C)nc(SCC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1 1110472 OZWFCSVCSZJPOW-UHFFFAOYSA-N 386.561 5.369 0 50 GKAA Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4s3)n2)cc1 1118367 PCMNIBZDGBFFPL-UHFFFAOYSA-N 397.550 5.459 0 50 GKAA Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N=C2O)c1 1253556 NHWNTGVVCVJWSW-WOJGMQOQSA-N 391.521 5.485 0 50 GKAA O=c1cc(-c2ccco2)oc2ccc(OCc3ccc(Br)cc3)cc12 1978220 WOGVHTQZSADTHT-UHFFFAOYSA-N 397.224 5.395 0 50 GKAA Cc1ccc(C)c(NC(=O)CCSCCC(=O)Nc2cc(C)ccc2C)c1 2088263 RHLBVVAZHGAEGK-UHFFFAOYSA-N 384.545 5.011 0 50 GKAA CCCCOc1cccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1 2293649 BRRHSVVRHUSPCL-UHFFFAOYSA-N 387.439 5.321 0 50 GKAA Cc1ccc(Sc2c(C=O)c(-c3ccccc3)nn2-c2ccccc2)c(C)c1 2505817 MESUSAFMTAEFFZ-UHFFFAOYSA-N 384.504 6.120 0 50 GKAA CCOc1cccc(-c2cc(C(=O)NCc3cccs3)c3ccccc3n2)c1 2867877 QHBBHULVRPRVQD-UHFFFAOYSA-N 388.492 5.292 0 50 GKAA COc1cc(SC)ccc1C(=O)Nc1ccccc1Sc1ccccc1 2875852 AGOZLIAOWNEIIO-UHFFFAOYSA-N 381.522 5.821 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCN(C(=O)c2ccc(C)c(Cl)c2)[C@@H]3CCC1 4710143 WGHHLPJBLPGNLV-OAQYLSRUSA-N 378.903 5.445 0 50 GKAA CCOc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)ccc1OC 4985898 ZBLKSFWWHHFLLR-UHFFFAOYSA-N 396.490 6.237 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 5194419 UEKKVOLFXSXNMK-JTHBVZDNSA-N 392.861 6.030 0 50 GKAA Cc1c(-c2ccccc2)nc(-c2ccccc2)c(C)c1CC(=O)c1ccccc1 13281341 VZOQFYHXJUWHSM-UHFFFAOYSA-N 377.487 6.458 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(OC)cc4)c3n2)cc1 20602838 OGTMMTBOEAFBCP-UHFFFAOYSA-N 393.437 5.905 0 50 GKAA C[C@H]1[C@@H]2[C@@H]3OC[C@]1(COC(=O)c1ccccc1)[C@H](C)C[C@]2(C)Oc1ccccc13 100598164 WIFNCGJZNHYSGP-AZJOPJBKSA-N 392.495 5.045 0 50 GKAA biogenic Cc1ccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)cc1 626739 JIBZEAFLCBSEIL-SFHVURJKSA-N 399.321 5.883 0 50 GKAA COc1ccc(CC(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1 640805 LMOATNGTPSQONH-UHFFFAOYSA-N 376.496 5.357 0 50 GKAA O=C(Nc1ccccc1Oc1ccccc1)c1sc2ccccc2c1Cl 657532 YJVMJHDKMMKYQV-UHFFFAOYSA-N 379.868 6.599 0 50 GKAA CC(=O)N1c2ccccc2CCc2ccc(NC(=O)c3cccc(Cl)c3)cc21 1127627 LTZTXHGEKJVFML-UHFFFAOYSA-N 390.870 5.376 0 50 GKAA Cc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2C)cc1 1172853 BUQDGYAGMMGFOS-UHFFFAOYSA-N 377.296 5.986 0 50 GKAA O=S(=O)(Nc1ccccc1Sc1ccccc1)c1ccc(Cl)cc1 2858172 QERMBGQKEWDPLS-UHFFFAOYSA-N 375.902 5.292 0 50 GKAA O=C(c1ccccc1)c1ccc(OC(=O)N(c2ccccc2)c2ccccc2)cc1 2986568 XHUIPHHDBJYSDL-UHFFFAOYSA-N 393.442 6.255 0 50 GKAA O=C1Nc2ccc(Cl)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 5013442 KQTQQJVFFASAJD-UHFFFAOYSA-N 397.865 5.589 0 50 GKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12 13616313 ZTBVZQBHQWLJDJ-OFNKIYASSA-N 388.854 5.093 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)s1 20608002 OOEVHZSXCXUXAA-UHFFFAOYSA-N 397.447 5.099 0 50 GKAA Cc1ccc(-c2nn(-c3ccc(Cl)cc3)c(-c3ccc(C)cc3)c2Cl)cc1 20617827 RRGUMYSALSDKGZ-UHFFFAOYSA-N 393.317 7.130 0 50 GKAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)cn1 253534553 VWKJCCARGYKAHQ-SPPZBXGISA-N 382.592 5.690 0 50 GKAA CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 255206973 DNVPQKQSNYMLRS-JLIZCSBBSA-N 396.659 7.331 0 50 GKAA CC[C@H](C)C(=O)Nc1cccc(C(=O)N(Cc2ccco2)Cc2cccs2)c1 822559370 XAYIPSQJEOGYMP-INIZCTEOSA-N 396.512 5.168 0 50 GKAA CC(=O)Nc1ccc(OCc2c(C)c(C)c(Br)c(C)c2C)cc1 753184 DYTDPCMJPCEXGE-UHFFFAOYSA-N 376.294 5.220 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1 1049292 KGVHPLUWTBVATG-OAHLLOKOSA-N 394.544 5.035 0 50 GKAA CC(C)c1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1 2145430 XDSHBOHVBSWEKY-UHFFFAOYSA-N 388.536 5.455 0 50 GKAA CN(C)c1ccccc1[C@H](c1ccc(Cl)cc1)[C@]1(C)OC(=O)c2ccccc21 2166132 LBAQYUWVKQQMEZ-LADGPHEKSA-N 391.898 5.624 0 50 GKAA COc1ccc(OC)c(NC(=S)Nc2ccc(Oc3ccccc3)cc2)c1 2342324 YGNVDLYJKSRZGB-UHFFFAOYSA-N 380.469 5.305 0 50 GKAA Cc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(Cl)c2)c1 2851635 KOCFJJJXHLRIDE-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA O=C(C[C@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccccc1 2870019 CBTWGMLRBWYTOI-FQEVSTJZSA-N 398.275 6.014 0 50 GKAA CCOc1ccc([C@@H](Nc2ccc(C)cc2)P2(=O)Oc3ccccc3O2)cc1 3877419 HPISDPZVKMVOKK-QFIPXVFZSA-N 395.395 6.169 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 4281957 KERLGLOAKOXKGR-OFNKIYASSA-N 390.870 5.591 0 50 GKAA C(=C/c1ccnc2ccccc12)\c1ccc(/C=C/c2ccnc3ccccc23)cc1 4774862 JXIKIBHDGAGICF-WXUKJITCSA-N 384.482 7.124 0 50 GKAA O=C(Nc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1)[C@H]1C[C@H]1c1ccccc1 6340409 XRLPIGVOYUNFSX-WAPCQROESA-N 396.490 5.171 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCCC[C@H]1CCO 12074942 LWHQXRFFXIAGDE-FQEVSTJZSA-N 392.499 5.179 0 50 GKAA COC1CCN(Cc2nc(-c3cccc(Oc4ccccc4)c3)oc2C)CC1 12577110 LWIPCBJMDXGGPC-UHFFFAOYSA-N 378.472 5.053 0 50 GKAA CC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1 13829439 MDYDGUOQFUQOGE-UHFFFAOYSA-N 390.574 5.615 0 50 GKAA in-vitro CCc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)cc1 20604245 RTPILAMELYLWEJ-UHFFFAOYSA-N 381.401 6.035 0 50 GKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1ccc(Br)cc1 23634273 CWPYRSBSIVHAAQ-XYPHTWIQSA-N 385.367 5.545 0 50 GKAA COC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@@H]1[C@H](C)CC[C@H](C)C(C)C 101125734 HGMNCWQJFNALQH-FXYMSTDBSA-N 394.643 7.775 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCCC[C@]4(C)[C@H]3CC[C@]12C 216032292 QBZBEYWVFAUILL-NYGLAYLWSA-N 386.708 8.888 0 50 GKAA Cc1cccc(C)c1NC(=O)[C@H](c1ccc(Cl)cc1)N1C(=O)C[C@@H]1C(C)(C)C 1772769696 VMEGTLZRJHDQCE-NQIIRXRSSA-N 398.934 5.284 0 50 GKAA Cc1cc(=O)oc2cc(Oc3cc(Oc4cccc5cccnc45)ncn3)ccc12 2325893459 HJGANYKHXWBAOX-UHFFFAOYSA-N 397.390 5.024 0 50 GKAA CCOc1cccc(-c2cc(C(=O)N3CCc4ccccc43)c3ccccc3n2)c1 675219 GTXBAOIDPZUHKO-UHFFFAOYSA-N 394.474 5.503 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(C(C)(C)C)cc1 1103526 DOKFLRWRZJQKBW-UHFFFAOYSA-N 385.467 5.748 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccccc1Cl 1157565 NJBKEXFCQDENNC-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=C(Nc1nnc(Cc2ccc(Cl)cc2Cl)s1)Nc1ccccc1F 2358875 DRPAWNBTHQEWSH-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA COc1ccc(C2=NN(c3cccc(Cl)c3)[C@H](c3ccc(F)cc3)C2)cc1 5073984 PQAPCPBSOSMGGG-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccccc3Cl)oc2C)c1 12315235 QWDVLLPEVOLNAU-NRFANRHFSA-N 382.891 5.649 0 50 GKAA COc1ccc(-n2ncc([C@H](C)NCc3ccccc3-c3ccco3)c2C)cc1 12595894 QUKLGAUAODKHMV-KRWDZBQOSA-N 387.483 5.300 0 50 GKAA Cc1cnn([C@H](C)Cn2cnc(-c3ccccc3)c2-c2ccc(Cl)nc2)c1 65398056 PKIMZCCVCUKOEU-MRXNPFEDSA-N 377.879 5.032 0 50 GKAA Clc1ccc(CN(Cc2cccnc2)CC2CCN(C3CCCC3)CC2)cc1 67689255 BCKOXUNDMLWYFR-UHFFFAOYSA-N 397.994 5.392 0 50 GKAA CCCCn1cc([C@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)c2ccccc21 101138873 CJKVAAQHGWEPBP-JOCHJYFZSA-N 396.490 5.642 0 50 GKAA COc1cccc2c1O[C@@H](c1ccc(Cl)cc1)N1N=C(c3ccccc3)C[C@@H]21 169713132 OXUTWAQDJGPUBG-REWPJTCUSA-N 390.870 5.591 0 50 GKAA COc1ccc(-n2sc3c(c2=S)-c2ccc(OC)cc2NC3(C)C)cc1 686901 YZXPBJDOGCMRRW-UHFFFAOYSA-N 384.526 5.613 0 50 GKAA CC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 862438 LDKHZYSVRLLXBS-UHFFFAOYSA-N 380.447 5.665 0 50 GKAA CCc1ccc(NC(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)cc1 951254 LNVVVOOXIYDLFQ-FOWTUZBSSA-N 387.479 5.489 0 50 GKAA O=C(Nc1ccc(Cl)cn1)c1ccc(COc2cc(Cl)ccc2Cl)o1 998998 GMSOLGAGVBZSOR-UHFFFAOYSA-N 397.645 5.466 0 50 GKAA O=C(Nc1cccc(Cl)c1N1CCOCC1)c1ccc(-c2ccccc2)cc1 1065337 PKZPYPLKBAWXJE-UHFFFAOYSA-N 392.886 5.096 0 50 GKAA CCOc1ccccc1Oc1c(C)oc2cc(OC(=O)C(C)(C)C)ccc2c1=O 1125569 VOVLFDJABRYLKT-UHFFFAOYSA-N 396.439 5.244 0 50 GKAA biogenic O=C(Nc1cccc(OC(F)(F)F)c1)c1cccc(OCc2ccccc2)c1 2051373 AOONTWHXMFZHLH-UHFFFAOYSA-N 387.357 5.417 0 50 GKAA Cc1ccccc1C(=O)Oc1c(Sc2ccccc2)c(C)nn1C(C)(C)C 2713906 WUZHCGIPWVRUHO-UHFFFAOYSA-N 380.513 5.625 0 50 GKAA CCCOc1ccc(C(=O)Nc2nc(-c3cccc(Cl)c3)c(C)s2)cc1 2743423 RUBLLOGBLGPLKT-UHFFFAOYSA-N 386.904 5.813 0 50 GKAA O=C(Nc1ccn(Cc2ccc(F)cc2)n1)c1sc2ccccc2c1Cl 2764316 KVYYQBNOUUQBES-UHFFFAOYSA-N 385.851 5.191 0 50 GKAA CSc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@@H](C)c1ccccc1 2878188 BLIRSGOGBVNGMU-INIZCTEOSA-N 390.508 5.152 0 50 GKAA COc1cc(CNc2ccc(N3CCCC3)cc2)ccc1OCc1ccccc1 4148480 KEHZNFSRSCBTMV-UHFFFAOYSA-N 388.511 5.487 0 50 GKAA COc1cc(-c2nc3ccccc3s2)ccc1OC(=O)c1ccccc1C 4824333 VHMZNZBMMJRZBU-UHFFFAOYSA-N 375.449 5.500 0 50 GKAA CCC(C)(C)C1CCC(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 13320449 TZTIPWSEGSDIAE-UHFFFAOYSA-N 390.877 6.475 0 50 GKAA COc1cccc(/C=C\c2ccc3ccc(/C=C\c4cccc(OC)c4)cc3c2)c1 43763769 BEUYOQMFCOGLQF-HWAYABPNSA-N 392.498 7.198 0 50 GKAA Cc1ccc(-c2n[nH]cc2CNCc2cc(C(F)(F)F)ccc2F)cc1C 55118946 OIEQLLJTMIVZOF-UHFFFAOYSA-N 377.385 5.141 0 50 GKAA Fc1ccc(N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1 55543479 MAUQLILDNWECCE-UHFFFAOYSA-N 396.893 5.594 0 50 GKAA COc1cccc(C2=NN3[C@H](c4ccc(C(C)C)cc4)Oc4ccccc4[C@H]3C2)c1 245309035 ABELFDUNAKDVLP-RSXGOPAZSA-N 398.506 6.061 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 409336240 MTSJXIFTQHGXLS-IAEISPRFSA-N 387.401 5.700 0 50 GKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1 1875345636 DQDYCLCYLOHXJT-UHFFFAOYSA-N 392.307 5.770 0 50 GKAA CCC(C)(C)c1ccc(C[S@@](=O)Cc2ccn(-c3ccc(F)cc3)n2)cc1 2325817575 CPOPVJOMSXKNKE-HHHXNRCGSA-N 384.520 5.148 0 50 GKAA CC(C)C1CCC([C@@](C)(O)CNCc2cccc(Oc3ccc(F)cc3)c2)CC1 2325842202 RDJOGPRFFDOFRH-BAWHURIHSA-N 399.550 5.921 0 50 GKAA CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(Cl)c3C)n2)s1 888751 JYFOBZNYWIRYAM-UHFFFAOYSA-N 392.937 5.629 0 50 GKAA Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 939236 PJZPCYQDMWWKLX-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA CCC[C@@H](C)c1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1 1049197 RKKRZXHGBQENAJ-MRXNPFEDSA-N 379.529 5.602 0 50 GKAA Cc1ccccc1NC(=S)NC(=O)c1cccc2c(Br)cccc12 1180782 CKXRNRUVCOQJRU-UHFFFAOYSA-N 399.313 5.038 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccc(C)cc3o2)cc1 1212937 DNASGEBQMQLHLX-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CCCCCc1ccc(-c2ccc(-c3noc(-c4cccc(C)c4)n3)cc2)cc1 2028758 RIVGTORCQRLRPU-UHFFFAOYSA-N 382.507 7.112 0 50 GKAA Cc1c(Cl)cccc1NC(=O)Oc1c(Cl)cc(Cl)c2ccccc12 2165639 ZVNYEFMDDABFCH-UHFFFAOYSA-N 380.658 6.719 0 50 GKAA CCCCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 2183575 AAZZMBDJVROGCZ-UHFFFAOYSA-N 384.570 5.429 0 50 GKAA CC(C)(C)[C@H]1CCc2c(C(=O)Nc3cc(C(F)(F)F)ccc3F)csc2C1 2749649 JQEDGLFLHVSBHE-NSHDSACASA-N 399.453 6.309 0 50 GKAA COc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)c3ccccc3n2)cc1 4833617 IJZQJCWFDRLXDY-UHFFFAOYSA-N 382.463 5.183 0 50 GKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 4854044 GXWXUVHDWZHDTI-TZIWHRDSSA-N 396.277 5.631 0 50 GKAA COc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccccc3)[nH]2)cc2c1OCO2 4870570 HWMZWZRCBMMZLN-UHFFFAOYSA-N 388.398 5.287 0 50 GKAA COc1cccc([C@@H]2CN(c3ccc(Cl)cc3)N=C2c2cccs2)c1OC 4948469 DXFRLOBGWSBXSE-KRWDZBQOSA-N 398.915 5.427 0 50 GKAA COc1ccc(OC)c([C@H](C)NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 5041548 FSCPUBLHAZVWDN-JTQLQIEISA-N 385.316 5.058 0 50 GKAA Oc1c(Br)cc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1 5101929 OKDVLXSBFXKCBA-FNORWQNLSA-N 376.637 5.232 0 50 GKAA c1ccc(-c2ccc(-c3n[nH]cc3CN3CCC[C@@H]3c3ccccn3)cc2)cc1 12298615 CIBGXFGQENQASQ-XMMPIXPASA-N 380.495 5.476 0 50 GKAA Cc1cc(NC(=O)N2CCC[C@@H]2c2ccc(F)cc2)ccc1Br 36620806 FOTYNYVIURXTPN-QGZVFWFLSA-N 377.257 5.266 0 50 GKAA O=C(NC1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169620798 AIYKUVWKDYXMEH-XOLQFJJLSA-N 386.539 5.656 0 50 GKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccco1 1130144 BFTWOXHEPNCBDZ-UHFFFAOYSA-N 376.412 5.472 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccc1Cl 1195728 IAKXTASBXOWEPN-UHFFFAOYSA-N 383.687 6.023 0 50 GKAA CCn1ncc(Cl)c1C(=O)Nc1cccc(COc2cc(C)cc(C)c2)c1 2771892 FHNIKOCEDNSSII-UHFFFAOYSA-N 383.879 5.005 0 50 GKAA Brc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccccc2)cc1 2896240 JLJPGSZLPNQXEC-UHFFFAOYSA-N 375.269 6.173 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 3149169 YUMLIEVZIOWXSL-UHFFFAOYSA-N 383.584 6.310 0 50 GKAA CC(C)C[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN12 25582310 HEJHROXTSAOEQC-QUCCMNQESA-N 375.299 5.909 0 50 GKAA COc1cccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)c1 67894732 DLTHZENQQJCRJL-UHFFFAOYSA-N 395.886 5.116 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO[C@@H](CC)C(=O)O 224869165 JJBSGIKIKLMNBG-ASKFXIALSA-N 376.581 7.012 0 50 GKAA CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@](C)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253612553 WDZHDVCCYZLFGX-LTYGGPAJSA-N 388.548 5.203 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccc(Cl)cc1Cl 1108929 XZWQJHIFPCMYHO-UHFFFAOYSA-N 382.250 5.789 0 50 GKAA CCCCOC(=O)[C@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 1532126 VAIZTNZGPYBOGF-ZDUSSCGKSA-N 383.366 5.003 0 50 GKAA biogenic,in-vitro Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4Cl)nc3c2)c1 2067179 IUNXHAUKVGPLQU-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccccc1C(=O)N[C@H](c1ccccc1)c1ccc2c3c(cccc13)CC2 2845635 UNRYWXJISJPETI-AREMUKBSSA-N 377.487 5.766 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2)cc1OC 4534938 AKXTYIHZEWEMCG-NRFANRHFSA-N 392.886 5.713 0 50 GKAA O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ccccc2c1Cl 4554754 IREMMGYZUAXEPM-UHFFFAOYSA-N 384.932 5.793 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2ccc(Cl)cc2Cl)c(OC)c1 4702012 RUWNNAFFXHFDQZ-ONEGZZNKSA-N 397.298 5.510 0 50 GKAA Cc1ccccc1NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1 5008779 OFOUXCYXLGIWFP-RCCKNPSSSA-N 390.870 5.058 0 50 GKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccccn2)cc1C 12460111 WHVYLLBROUXKFN-RUZDIDTESA-N 383.495 5.028 0 50 GKAA S=C(Nc1cccc(Cl)c1)Nc1ccc(Br)c(Cl)c1 17076899 OQBHPFOVRGVUBG-UHFFFAOYSA-N 376.106 5.565 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCC(c3ccccc3)CC2)c(C)o1 67675703 TVBXIKDVXQBXJY-UHFFFAOYSA-N 376.500 5.428 0 50 GKAA O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2c(O)cccc12 71789405 WOWBAWORWZVPCY-UHFFFAOYSA-N 375.443 5.871 0 50 GKAA in-vitro O=C(O[C@@]12CC[C@H]3CC[C@H]([C@H]4CC[C@H]1C4)[C@H]2C3)c1ccc(Br)cc1 101140333 WLSCSYCXKYIVEJ-FHRUOEJVSA-N 389.333 5.601 0 50 GKAA O=C(N[C@@H]1Sc2ccccc2N=C1c1cccs1)c1ccc(Cl)cc1 170623686 HLLFPZZDDWPBLY-LJQANCHMSA-N 384.913 5.384 0 50 GKAA CN(C)P1O[C@H]2CC[C@@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655291 LDNJQMOJONDRRB-WVNWFFHJSA-N 379.525 5.992 0 50 GKAA CC(=O)Nc1ccc2nc(SCc3c(Cl)cccc3Cl)sc2c1 1163093 YPXYQUGLIDDASZ-UHFFFAOYSA-N 383.325 5.854 0 50 GKAA COc1ccc2oc(=O)c(-c3csc(Nc4ccccc4Cl)n3)cc2c1 1184462 BDOFAHNIOVFYOQ-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccc(NC(=O)c2cccs2)c1 1185713 YWXSOHWQTZZVDR-UHFFFAOYSA-N 391.279 5.560 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3sc4ccccc4c3Cl)n2)cc1 1200959 AHZWAMOBBDACGU-UHFFFAOYSA-N 384.913 6.239 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 2311837 MEPJCQOWCCADRL-KKSFZXQISA-N 376.887 5.932 0 50 GKAA Cc1ccc(-c2csc3ncnc(Oc4cccc5ccc(C)nc45)c23)cc1 2680183 FPIUHAIIYASLPY-UHFFFAOYSA-N 383.476 6.316 0 50 GKAA aggregator CCCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)OCC)cc2)cc1Cl 2850806 MKXIJGIBOZBDCU-UHFFFAOYSA-N 396.270 5.211 0 50 GKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 4724577 FBAFQBKODGYQFN-UHFFFAOYSA-N 385.341 5.323 0 50 GKAA Cc1ccccc1-c1cccc(CN2CCC[C@@H](CCC(=O)N3CCCC3)C2)c1 11880095 GHWQLZZSSGYMQX-QFIPXVFZSA-N 390.571 5.277 0 50 GKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)cc1 12192534 GHLJPSFJLPAPMK-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA COc1ccc(CN(Cc2ccc(OC)cc2)[C@@H](C)CCc2ccccc2)cc1 44126532 UXYLEYRNMKACDU-NRFANRHFSA-N 389.539 5.727 0 50 GKAA Cc1csc(-c2ccc(NC(=O)N3CCC[C@H](c4nc(C)cs4)C3)cc2)n1 170643974 KRYMUZBLRRJRNZ-INIZCTEOSA-N 398.557 5.295 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 257356015 FFLCKIGPXUHXHP-ITPWSECCSA-N 398.675 7.843 0 50 GKAA CC(C)CCC[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 257357657 PESKGJQREUXSRR-VUYYOZNISA-N 386.664 7.677 0 50 GKAA COc1ccc(-n2sc3c(c2=S)-c2ccc(C)cc2NC3(C)C)cc1OC 647648 GQJOLHWBIDJFHO-UHFFFAOYSA-N 398.553 5.922 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Oc3ccc(C)c(C)c3)cc2)cc1OC 990290 WYWWYPUCRSSMBJ-UHFFFAOYSA-N 377.440 5.365 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OC(=O)c1cccs1 1167015 TTYJNIQNRHXKSF-UHFFFAOYSA-N 376.433 5.303 0 50 GKAA COC(=O)c1ccccc1Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1 1387164 PMCBFGRETSFVDP-UHFFFAOYSA-N 396.830 5.563 0 50 GKAA Cc1cccc(C(=O)N[C@@H](Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)c1 1787016 RTDUOJOGZDCQBO-QGZVFWFLSA-N 385.722 5.150 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1 4309668 SMOXFKCJTZLQCB-UYAOXDASSA-N 385.305 5.283 0 50 GKAA COc1ccccc1-c1cc(C(=O)Nc2ccc3c(c2)CCC3)c2ccccc2n1 5048381 GXHAOXSBWWKSCF-UHFFFAOYSA-N 394.474 5.651 0 50 GKAA COc1cccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)c1 14992029 BRQAEAUNVXFZJR-UHFFFAOYSA-N 396.541 5.046 0 50 GKAA CCOc1ccccc1NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 18155383 FYDIBIKTYZPDTR-ADXLDGDMSA-N 389.539 5.870 0 50 GKAA C[C@H](Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1)c1cccc(OC(F)F)c1 225668621 ONXNDVHXNICIQZ-VHKYSDTDSA-N 377.431 5.143 0 50 GKAA c1ccc2c(c1)C[C@H]1OC(C3(C4=N[C@H]5c6ccccc6C[C@H]5O4)CCCCC3)=N[C@@H]21 888086728 RPTWHOHESXOONM-LUKWVAJMSA-N 398.506 5.126 0 50 GKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(F)cc1)[C@H]2O 1857524983 PMEHFZAZGYAERC-IJIWUWSRSA-N 396.546 5.504 0 50 GKAA O=C(c1cc(Cl)cc(Cl)c1)N1CCC(Oc2ccc(Cl)cc2)CC1 1875309177 WLUJQJDFCDUAGJ-UHFFFAOYSA-N 384.690 5.330 0 50 GKAA CC(C)n1cc2cc(NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)ccc2n1 1875317700 IRQZJXUIHZWBKA-GOSISDBHSA-N 399.494 5.690 0 50 GKAA CC(C)(C)C(=O)Nc1ccc(-c2csc(=Nc3ccc(Cl)nc3)[nH]2)cc1 2325824174 RUQNFMFQBYETCN-UHFFFAOYSA-N 386.908 5.009 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Nc2ccccc2)cc1 1122429 OZQKOSMPAAMOGD-UHFFFAOYSA-N 380.875 5.880 0 50 GKAA COc1ccc(OC)c(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c1 1161227 ULFWBTLXTQGSSA-XMHGGMMESA-N 393.870 5.537 0 50 GKAA Cc1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2c3c(c(=O)oc12)CCC3 1166952 BOWRYZRZLKYWKE-UHFFFAOYSA-N 389.234 5.116 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(F)cc1F 1215975 VADXYGMQSTXDEI-UHFFFAOYSA-N 383.181 5.487 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cc2ccccc2o1 1216685 CVILWHJPHXWLBJ-UHFFFAOYSA-N 388.810 6.147 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1 2065952 BJSQDUVVLCGRKR-DVECYGJZSA-N 398.550 6.576 0 50 GKAA CCCC(=O)N[C@@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2667170 NKQGQPYKRCYODV-LLVKDONJSA-N 378.514 5.018 0 50 GKAA Cc1cc(Cl)ccc1O[C@H](C)c1nnc(NC(=O)C2CCCCC2)s1 2844260 UZQKKWHGHUFCDK-GFCCVEGCSA-N 379.913 5.159 0 50 GKAA CCc1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)s1 4180262 NNZWCNMLHBFTKG-UHFFFAOYSA-N 376.275 5.295 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1 4542044 BUCONBBEJLXSDD-UHFFFAOYSA-N 395.764 5.880 0 50 GKAA CCc1cccc(CC)c1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1 4542176 WRGFYOXKRATEGB-FYWRMAATSA-N 379.887 6.377 0 50 GKAA CC(=O)c1cccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccc(C)cc23)c1 5048179 OCGLRIKONARKAC-UHFFFAOYSA-N 394.474 5.974 0 50 GKAA Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)NC(=O)c1ccncc1Cl 170646506 NGOQJJKGSJYECM-SNVBAGLBSA-N 392.311 5.311 0 50 GKAA Cc1nc(-c2ccc(Cl)cc2)nc(OCCCN2CCCCC2)c1Cl 299822164 MSFUOAXHQLXDAO-UHFFFAOYSA-N 380.319 5.014 0 50 GKAA COc1ccc2ccccc2c1CN1CCN2CCC[C@H]2[C@H]1C1CCCCC1 824764615 MWLFQZZXBICIMK-UKILVPOCSA-N 378.560 5.077 0 50 GKAA Cc1ccc(F)cc1C1(c2noc(-c3cccc(Oc4nccs4)c3)n2)CC1 1875336020 PZPWXBDEELOFJH-UHFFFAOYSA-N 393.443 5.513 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccccc4)cc3)no2)cc1 2050024982 LOHYLGCFDWFKHW-UHFFFAOYSA-N 384.435 5.372 0 50 GKAA O=C(CSc1cccc2cccnc12)Nc1nc(-c2ccccc2)cs1 626272 MPGHXNXLNMLVPS-UHFFFAOYSA-N 377.494 5.089 0 50 GKAA CC(C)Cn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccncc1 663959 VVDXEQRPXGWOSB-UHFFFAOYSA-N 393.343 5.595 0 50 GKAA Cc1cccc(C(=O)Oc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)c1 1770857 RMDZZRPQXLDGOS-UHFFFAOYSA-N 390.822 5.641 0 50 GKAA COc1ccccc1C(=O)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 2860881 AQJNFJWYELRWGC-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA O=C(Nc1cccc2ccccc12)c1ccc(CSCc2ccccc2)cc1 2958356 HCVARNLKFCVRBV-UHFFFAOYSA-N 383.516 6.526 0 50 GKAA COc1cccc(-n2c(/C=C\c3ccccc3Cl)nc3ccccc3c2=O)c1 4724552 WPKYGSGLTHLHNP-YPKPFQOOSA-N 388.854 5.218 0 50 GKAA Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc(Cl)ccc1Cl 4842394 XZIBCAGEYPFHHA-UHFFFAOYSA-N 389.238 5.399 0 50 GKAA CCOc1ccc2nc(SCC(=O)Nc3ccccc3SC)sc2c1 5908247 ZIJVZHUKALOLFT-UHFFFAOYSA-N 390.555 5.148 0 50 GKAA COc1ccccc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(O)c1 19745847 PSFKBQPAOAJFHW-VWLOTQADSA-N 384.479 5.030 0 50 GKAA COc1cc(NC(=O)N2CCCCC[C@@H]2c2cccc(C)c2)cc(OC)c1OC 64984840 IXXPBVMVZGSRQO-LJQANCHMSA-N 398.503 5.170 0 50 GKAA COc1ccc(-c2cc(C(=O)N(CC3CC3)c3cccnc3)sc2C)cc1 135534705 OFAZDDWFQKKYCH-UHFFFAOYSA-N 378.497 5.184 0 50 GKAA C[C@](O)(c1cccc(O[C@H]2CCCCO2)c1)[C@H](c1ccccc1)c1ccccn1 257357720 POFXGBRRNIAACZ-GVAUOCQISA-N 389.495 5.027 0 50 GKAA O=C(N[C@@H]1CCC[C@H](c2cccc(Cl)c2)C1)c1cc2ccc(F)cc2nc1O 1875341615 ZSAJLOGICOLHIC-KBXCAEBGSA-N 398.865 5.189 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(Br)cc1Cl 641884 DNDSJGNQZMEQCY-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccc(Cl)cc1 822724 PLNYQQOVRSZOJV-UHFFFAOYSA-N 398.915 5.140 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1)c1cccnc1 867647 DWBSASSTEHMQOW-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA O=C(Nc1ncc(Cc2ccccc2Cl)s1)c1cccc2ccccc12 872885 XXWCOPJCHBLUPD-UHFFFAOYSA-N 378.884 5.793 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)CSc2nnc(-c3ccccc3C)n2C)cc1 1049293 KGVHPLUWTBVATG-HNNXBMFYSA-N 394.544 5.035 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1ccccc1OCC(F)(F)C(F)F 1084502 GSNIHURYMHYEFB-UHFFFAOYSA-N 376.737 5.263 0 50 GKAA O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc(Cl)cc1 1782062 AYSZCJDBVOGQQY-UHFFFAOYSA-N 376.795 5.333 0 50 GKAA biogenic Cc1cccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1C 2092924 UOEGMOUUOXBYGQ-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CCOc1ccccc1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12 2767342 YGBJBKYSNDYCIL-UHFFFAOYSA-N 396.490 6.170 0 50 GKAA CN1c2ccccc2-c2ccccc2[C@@]12C=Cc1cc(Br)ccc1O2 2907754 WFMCNCFIESBCCL-QFIPXVFZSA-N 390.280 5.825 0 50 GKAA O=C(COc1ccc(CNc2ccccc2)cc1Cl)Nc1ccccc1F 4839603 NMUONWCDRSZSBT-UHFFFAOYSA-N 384.838 5.109 0 50 GKAA CCCC[C@H](CC)CN(C[C@H](CC)CCCC)S(=O)(=O)c1cccc(N)c1 5193344 VYJVIHHSUCRCLI-BGYRXZFFSA-N 396.641 5.692 0 50 GKAA CCC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 13517354 IBVUWOBSESRAEG-FXSWLTOZSA-N 389.514 5.906 0 50 GKAA CN(C)C(=S)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 15685069 CHZXKFQZBSCIDC-UHFFFAOYSA-N 384.508 5.222 0 50 GKAA CCn1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20605445 RPFYKPSMTRZHOV-UHFFFAOYSA-N 383.423 5.232 0 50 GKAA CCC[C@@H]1Nc2cc3ccccc3cc2[C@H](Nc2ccc3ccccc3c2)[C@H]1CC 245238260 HQZMQFIQDVYNQA-GYGTVUFYSA-N 394.562 7.767 0 50 GKAA CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Oc1cc(C)c(Cl)c(C)c1 1875318172 OOVHGZYNLVDNJG-UHFFFAOYSA-N 396.936 5.421 0 50 GKAA O=C(Nc1ccc(Nc2ccccc2)cc1)Nc1ccc(Oc2ccccc2)cc1 640909 KVFSTYONXWJIJG-UHFFFAOYSA-N 395.462 6.867 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccc(Br)cc1 829494 RCWPLNUBCZNARM-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA CC(C)Oc1cccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)c1 1068345 NIHUXTMNGKLRQB-UHFFFAOYSA-N 388.511 5.705 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)c(C)c1 1848322 OTHLXQLHIDWRFU-UHFFFAOYSA-N 383.447 5.638 0 50 GKAA Cc1cc(C)cc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)c1 2372422 QCVGEJQXBLRNEG-UHFFFAOYSA-N 380.582 6.830 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2582913 GDUMTWJMHBPBQV-UHFFFAOYSA-N 393.826 5.399 0 50 GKAA O=C(Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)C1CCCCC1 2983418 NYSYYGNNPNJDSB-UHFFFAOYSA-N 382.843 5.599 0 50 GKAA Cc1ccccc1-n1c(/C=C/c2cn(C)c3ccccc23)nc2ccccc2c1=O 4309862 SADUGYGABRAXEK-FOCLMDBBSA-N 391.474 5.356 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 4310012 UBOFBYIAIZNMQI-FXAWDEMLSA-N 384.863 5.783 0 50 GKAA Cc1cccc(-c2noc(CCCC(=O)Nc3ccccc3C(F)(F)F)n2)c1 4820938 OLSTYBIEUXDMBT-UHFFFAOYSA-N 389.377 5.025 0 50 GKAA COc1ccc(/C=C2/c3ccc(C)cc3-c3nc4ccccc4cc32)cc1OC 5126330 VTUDNNCUNGJKLJ-MOSHPQCFSA-N 379.459 6.130 0 50 GKAA CCc1nc(-c2cccc(C)c2)c(-c2cccnc2NC(=O)c2ccccc2)s1 98052578 BRYAJHADJWBFQY-UHFFFAOYSA-N 399.519 5.995 0 50 GKAA in-vitro CCO[C@@H](c1ccc2c(c1)CN(C(=O)[C@@H]1CC=CCC1)CCO2)C1CCCCC1 299775750 IRGUMWWMZOXVSI-HYBUGGRVSA-N 397.559 5.422 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1ccc2c(c1)OCO2 809534 PXZAEXCKVPYWFI-UHFFFAOYSA-N 388.448 5.253 0 50 GKAA aggregator CCCCN(Cc1ccccc1)Cc1cccc(Oc2ccc(Cl)cc2)c1 2479772 NOXRAMOQPWDITD-UHFFFAOYSA-N 379.931 6.935 0 50 GKAA CCCCc1ccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1 2734410 RKBZIYFRJGUJRL-UHFFFAOYSA-N 394.518 6.805 0 50 GKAA Cc1cccc(NC2=C3C[C@@H](C(C)(C)C)CC=C3N(c3cccc(C)c3)C2=O)c1 4623637 GZGBZCWDXPRDKO-IBGZPJMESA-N 386.539 6.356 0 50 GKAA Cc1ccc(N2C(=O)CSC23CCC(C(C)(C)C)CC3)cc1Br 4717115 QOYQCIABLHIXEQ-UHFFFAOYSA-N 396.394 5.770 0 50 GKAA O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCCCc2ccccc21 4788909 QVCXWONIHSSSJF-UHFFFAOYSA-N 377.465 5.118 0 50 GKAA Cc1cc(OCCSc2nnc(-c3c[nH]c4ccccc34)n2C)ccc1Cl 4808452 WIELMYYGRIXTBR-UHFFFAOYSA-N 398.919 5.096 0 50 GKAA COc1ccc(C2=NN(c3ccccc3Cl)[C@H](c3ccc(F)cc3)C2)cc1 5073919 DJPBXUJXKWIQDQ-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA CSc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)cc1 12112177 HHTPTPCWCRDADW-QGZVFWFLSA-N 386.536 5.179 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CNCc2ccccc2OC)cc1 15071988 SFJYECLANNRDSI-UHFFFAOYSA-N 398.506 5.517 0 50 GKAA COc1cccc(CCNCc2cc3cccc(C)c3nc2-c2cccs2)c1 20272460 DUEMTOGIAKIWDI-UHFFFAOYSA-N 388.536 5.613 0 50 GKAA Cc1ccc(-c2cncnc2[C@@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)cc1 20326304 ZHRWVWSEADTYIY-QGZVFWFLSA-N 397.444 5.249 0 50 GKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccn(C)n3)cc(C(F)F)c12 20615160 GSTMRGDAPMBTJY-UHFFFAOYSA-N 385.393 5.021 0 50 GKAA O=C(N[C@H]1CCCc2c1[nH]c1ccccc21)N[C@H]1CCCc2c1[nH]c1ccccc21 334161025 RKLDSPKLMDLEQN-VXKWHMMOSA-N 398.510 5.403 0 50 GKAA CCc1ccc(-c2n[nH]c(SC[C@H]3OCCC[C@@H]3c3ccccc3)n2)cc1 1875279515 RBVAGSIJMDXOOB-WOJBJXKFSA-N 379.529 5.089 0 50 GKAA CC1(c2ccccc2)CCC(NC(=O)N[C@H]2C[C@H](c3ccc(Cl)cc3)C2)CC1 2325866162 BWWCJASQISOPPR-RRNRRMQJSA-N 396.962 5.786 0 50 GKAA Cc1ccc(OC(=O)c2sc3ccccc3c2Cl)c(Br)c1 673865 OHZOPKNJWGNBNE-UHFFFAOYSA-N 381.678 5.845 0 50 GKAA COc1ccccc1-c1coc2cc(OCc3ccc(F)cc3)ccc2c1=O 942668 JKJYRTWDOXZKOU-UHFFFAOYSA-N 376.383 5.187 0 50 GKAA biogenic Cc1ccc2oc(-c3cccc(NC(=O)Cc4cccc5ccccc45)c3)nc2c1 1131040 YLVQXFYYUXXKCD-UHFFFAOYSA-N 392.458 6.138 0 50 GKAA C[C@@H](NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1)c1ccccc1 2868995 NWNFGDKEFOZJMN-OAHLLOKOSA-N 393.874 5.475 0 50 GKAA C[C@H](NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1)c1ccccc1 2874781 COJGWCQALDPDBE-HNNXBMFYSA-N 393.874 5.475 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC[C@H]1CCc1ccccn1 11938520 WLCDGMBPWBWDOQ-NRFANRHFSA-N 395.934 5.686 0 50 GKAA O=C(Nc1cccc(-c2ccc(F)cc2)c1)[C@@H]1CCCN(C2CCSCC2)C1 14949534 ODTJYSNXBLICBV-LJQANCHMSA-N 398.547 5.039 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 15202416 LJNASASDNLCNOS-POGHRETGSA-N 394.643 7.395 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCC[C@H](COc2ccccc2F)C1 19791348 CYERHLGACCRSJA-INIZCTEOSA-N 386.492 5.142 0 50 GKAA CCN(Cc1ccccc1Cl)C(=O)Nc1ccc(Oc2nccc(C)n2)cc1 124765129 VRFBFJXBDRIXDC-UHFFFAOYSA-N 396.878 5.285 0 50 GKAA Fc1cccc([C@H]2CC(c3ccsc3)=NN2C(=S)NCc2ccccc2)c1 170615197 FVORIBHDGKSPNT-HXUWFJFHSA-N 395.528 5.113 0 50 GKAA c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)cc1 221011855 VAUKVPBLTTUDAS-UHFFFAOYSA-N 395.505 8.118 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2O)n([C@@H](C)c2ccc(C(C)C)cc2)n1 1875342737 FNBOXIPLHDMAOW-INIZCTEOSA-N 378.472 5.165 0 50 GKAA CCOC(=O)c1c(C)oc2ccc(OCc3ccccc3Br)cc12 623711 QGKFUHNMKHJFHI-UHFFFAOYSA-N 389.245 5.259 0 50 GKAA O=C(COc1ccc2ccccc2c1Br)Nc1cccc(Cl)c1 674559 WYJGWVRSXMUYFC-UHFFFAOYSA-N 390.664 5.273 0 50 GKAA O=C(C[C@@H](c1ccccc1)[C@@H]1CCCCC1=O)c1ccc(Br)cc1 1195408 LHRYLAMXYHUNRE-OALUTQOASA-N 385.301 5.565 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccccc3Cl)s2)cc1C 1308201 RJOWYNMRWZBEGX-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA CCCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1 1778056 LCPUVHCXXIEXKH-MDWZMJQESA-N 378.497 5.559 0 50 GKAA Cn1c2ccccc2c2cc([C@](O)(CC(=O)c3ccccc3)C(F)(F)F)ccc21 2302161 CSDSBLBTTNEXLM-JOCHJYFZSA-N 397.396 5.354 0 50 GKAA Cc1ccc(C(=O)Nc2cc(-c3nc4cc(C(C)C)ccc4o3)ccc2C)cc1C 2986587 DGZNGNBKLJHRPM-UHFFFAOYSA-N 398.506 6.796 0 50 GKAA CC[C@@H]1CCc2sc(C(=O)Nc3ccc(OCc4ccccc4)cc3)cc2C1 6489380 XHGGSANLUPWOSC-QGZVFWFLSA-N 391.536 6.094 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3cccs3)c3cccc(C)c3n2)cc1C 6789518 DBXWAKRQRASIPO-UHFFFAOYSA-N 386.520 5.819 0 50 GKAA Cc1ccc(C)c(-n2cc(CN(C)Cc3cc(C)no3)c(-c3ccccc3)n2)c1 11817599 LPMPAYLCZALJOG-UHFFFAOYSA-N 386.499 5.085 0 50 GKAA CC/C(=C\c1sc2ccc3ccccc3c2[n+]1CCC[S@](=O)O)SC 12384032 DCCLISUKFUYCBN-FYWRMAATSA-O 392.591 5.068 0 50 GKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3cccs3)cc(C(F)F)c12 20615264 UGRKKUSCABJWJA-UHFFFAOYSA-N 385.395 5.093 0 50 GKAA Brc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 44154483 CPENTLJGGGSVAJ-UHFFFAOYSA-N 389.296 5.486 0 50 GKAA in-vitro COc1ccc(C(=O)c2coc3ccc(OC/C=C/c4ccccc4)cc23)cc1 226848767 HUVCFYPUNJHFGL-VMPITWQZSA-N 384.431 5.765 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(F)cc(F)c1 673109 UFNVTQFFUHEMSJ-UHFFFAOYSA-N 387.407 5.122 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1137722 KKPNEQNNJHXMHG-UHFFFAOYSA-N 379.765 5.773 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O 1142297 JDXIYPLUFHNNAY-UHFFFAOYSA-N 382.630 5.314 0 50 GKAA CC(C)c1ccc(N2C[C@@H](C(=O)Nc3ccc(Cl)cc3Cl)CC2=O)cc1 1158788 RRVKJPQBZJNKSB-AWEZNQCLSA-N 391.298 5.108 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(C)cc3C)c3ccccc3n2)cc1 1164226 MWITYJHQNSRCKD-UHFFFAOYSA-N 396.490 6.170 0 50 GKAA C/C=C/c1ccc(OCCOC(=O)Nc2c(Cl)cccc2Cl)c(OC)c1 1753770 VKIJTBKMJUTLKN-HWKANZROSA-N 396.270 5.663 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)c1 2985339 WKUJGMKVMTYUBF-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccc(Cl)cc1Cl 3461379 YIKQYEKSEOHGDG-UHFFFAOYSA-N 382.246 6.659 0 50 GKAA CCCc1c(C(=O)OCC)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911272 PNPHIEMCQVZPAY-INIZCTEOSA-N 381.516 5.354 0 50 GKAA COc1ccccc1[C@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2S1 5783417 FGEQECFKZHTSEY-HXUWFJFHSA-N 393.464 5.020 0 50 GKAA biogenic C[C@@H]1CC2=C(N=C(S)N[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 8672213 FFYCJYXISQRSOH-DHUDADTASA-N 382.479 5.663 0 50 GKAA FC(F)(F)c1cnc(NC[C@@H]2CC(c3ccccc3Cl)=NO2)c(Cl)c1 43804504 KSOQLMXDBMMVNF-JTQLQIEISA-N 390.192 5.012 0 50 GKAA c1ccc(-c2ccc(-c3noc4c3CN(Cc3cncn3C3CC3)CC4)cc2)cc1 67846786 UQPDGJBRAGUGOY-UHFFFAOYSA-N 396.494 5.098 0 50 GKAA CN1CCCC[C@H](n2cc(C(=O)c3cccc4ccccc34)c3ccccc32)C1 95705010 ZDCZZWAEXISRJF-FQEVSTJZSA-N 382.507 5.682 0 50 GKAA in-vitro CCCC[Sn](CCCC)(CCCC)c1ccc(OC)cn1 169994046 YEPYDDYBIWJEHF-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA C[C@H](Cc1cccnc1)OC(=O)[C@@H]1CCCO[C@H]1c1ccc(Cl)cc1Cl 253369660 GLAFRNPXZCLPDI-XVSDVWIESA-N 394.298 5.031 0 50 GKAA Cc1ccccc1C(=O)Nc1nc(-c2ncc(C(F)(F)F)cc2Cl)cs1 263640083 WUOVQDKIKYAAQW-UHFFFAOYSA-N 397.809 5.438 0 50 GKAA Oc1cc(OCc2ccc(Cl)cc2)ccc1-c1n[nH]cc1Oc1ccccc1 643955 UQUJMLNDHSSVMG-UHFFFAOYSA-N 392.842 5.807 0 50 GKAA CCOC(=O)c1c(NC(=O)c2oc3cc(C)c(C)cc3c2C)sc(C)c1C 1129171 PJVMZJGWKGCWPL-UHFFFAOYSA-N 385.485 5.465 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(NC(=O)c2ccco2)cc1 1144308 LJVKRWDGFAYANQ-UHFFFAOYSA-N 382.419 5.451 0 50 GKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1C)CC[C@@H](C(C)(C)C)C2 1171465 UTKDMFHGYSBJRV-MRXNPFEDSA-N 398.572 5.727 0 50 GKAA C(=C/c1ccccc1)\CSc1nnc(-c2cccs2)n1-c1ccccc1 2283330 XJZVRUHPKBIFHH-YRNVUSSQSA-N 375.522 5.801 0 50 GKAA O=c1c2ccccc2nc(Cc2ccccc2)n1-c1c(Cl)cccc1Cl 2301418 XUBHRXULHMJOIE-UHFFFAOYSA-N 381.262 5.283 0 50 GKAA CCCCn1cc([C@@H]2CC(=O)N(c3ccc4ccccc4c3)C2=O)c2ccccc21 2862038 CJKVAAQHGWEPBP-QFIPXVFZSA-N 396.490 5.642 0 50 GKAA CC(C)(C)N(Cc1ccccc1)C(=O)c1cc(-c2ccccc2)nc2ccccc12 3003825 SRTXVUGQRYBVLI-UHFFFAOYSA-N 394.518 6.343 0 50 GKAA O=C(Oc1ccc(-c2nccc(-c3cccs3)n2)cc1)c1ccc(Cl)cc1 4060768 XJFCWUHTXJXUQT-UHFFFAOYSA-N 392.867 5.745 0 50 GKAA COc1cc2c(cc1NC(=O)c1c(Cl)cccc1Cl)oc1ccccc12 4504073 RIJKMTBWIUTTLE-UHFFFAOYSA-N 386.234 6.154 0 50 GKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1cccc(C(F)(F)F)c1 4543187 WAQKUHLEOKOOGI-PKNBQFBNSA-N 391.776 6.271 0 50 GKAA Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)C[C@H]2c1ccco1 4786669 XHOCXMOWEHRLED-KRWDZBQOSA-N 377.831 5.812 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(C)C)cc1 5682752 BEJDFYNKSDSVQO-UYAOXDASSA-N 375.299 5.827 0 50 GKAA Cc1ccc([C@H](CNC(=O)c2sc3ccccc3c2Cl)N2CCCC2)o1 15860456 GHCRMLZAHCTPPQ-HNNXBMFYSA-N 388.920 5.023 0 50 GKAA CCn1ncc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1C(F)(F)F 130985516 XRBLNKRCRWSOEL-AWEZNQCLSA-N 387.405 5.080 0 50 GKAA O=C1CC[C@@H](c2c(-c3ccc(F)cc3)[nH]c3ccccc23)N1Cc1ccccc1 334163451 SMFWFPUSBXGJAX-QFIPXVFZSA-N 384.454 5.838 0 50 GKAA CC(C)(C)OC(=O)CCCNC(=O)c1sc2cc(Cl)ccc2c1Cl 465280039 FKTWQHLTEOCUSA-UHFFFAOYSA-N 388.316 5.060 0 50 GKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1 723963 YOEDCFZDBYZXCK-UHFFFAOYSA-N 376.364 5.014 0 50 GKAA biogenic Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)Cc4ccccc4)c3)nc2c1 1144276 CROUGOLBONEENN-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA O=C(/C=C/c1cccc(Cl)c1)Nc1ncc(Cc2ccccc2Cl)s1 1220077 ZCCULYOXBNCBLP-CMDGGOBGSA-N 389.307 5.693 0 50 GKAA COc1ccc(CCNc2ncnc3scc(-c4cccs4)c23)cc1OC 2411354 VQMRHCQFMQNZNK-UHFFFAOYSA-N 397.525 5.092 0 50 GKAA Fc1ccc(NC(=S)N2CCS[C@H]2c2ccc(Cl)c(Cl)c2)cc1 2747910 RNBUUCMQCORKNL-HNNXBMFYSA-N 387.332 5.577 0 50 GKAA CC[C@@H]1CCCCN1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 3662504 SLLVYVDIXLFMIR-LJQANCHMSA-N 379.610 6.010 0 50 GKAA COc1ccc2cc3cc(C(=O)NCCc4ccccc4)sc3nc2c1Cl 8609661 ZQHJAODFGUJJGP-UHFFFAOYSA-N 396.899 5.084 0 50 GKAA O=C(c1cccc2ccccc12)[C@H]1CCCN(Cc2cccc3cnccc23)C1 11817496 COMNVYYZHKSBLL-QFIPXVFZSA-N 380.491 5.483 0 50 GKAA Cc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2F)n1 14981306 HWWAJPFBUCRRLP-DEOSSOPVSA-N 389.449 5.297 0 50 GKAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)C1 17077670 RBXYFJRGBCZTCA-GASCZTMLSA-N 379.891 5.068 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2[C@@H](C)CCC[C@H]2C)cc1Cl 18022219 CFVAQVHQPJUWHS-IYBDPMFKSA-N 384.907 5.304 0 50 GKAA COc1ccc(C2=NN3[C@H](C(C)C)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 248199352 UFJAMOGBSPXGRZ-QUCCMNQESA-N 391.298 5.528 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257356054 FKEDTKXWEOKYFM-WWDZPRRFSA-N 390.608 5.596 0 50 GKAA CCc1cc(C)cc(CC)c1NC(=O)[C@H](C)Cc1ccc(Br)cc1 2325853513 RSBALOHMVYSNLF-OAHLLOKOSA-N 388.349 5.700 0 50 GKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C(C)C)cc4)cc3n2)cc1 678715 VGTXHEIUBOLHPB-UHFFFAOYSA-N 384.483 5.413 0 50 GKAA Cc1ccc(C)n1-n1cnc2scc(-c3ccc(-c4ccccc4)cc3)c2c1=O 948426 AOIKTMRJCGPCQL-UHFFFAOYSA-N 397.503 5.522 0 50 GKAA CC(C)Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccccc1 1144160 ZEMNKPLAIUJZBV-UHFFFAOYSA-N 385.920 5.230 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccc2ccccc2c1)c1ccccc1 2469402 BUWLXIFADROBQO-QHCPKHFHSA-N 397.455 6.994 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1OC(F)F 2850297 HFQJZYDXKOKKAL-SECBINFHSA-N 376.186 5.001 0 50 GKAA CCOc1ccc(C2=NN(c3cccc(Cl)c3)[C@H](c3ccccc3F)C2)cc1 4957757 SYFNARRGLRGDTH-QHCPKHFHSA-N 394.877 6.234 0 50 GKAA Cc1cc(C)n(-c2ccc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)cc2)n1 5028193 PRYNSGZVUQGTRW-UHFFFAOYSA-N 394.689 5.702 0 50 GKAA c1ccc(N[C@H](c2ccccc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 5331973 NVNWNXYTWLXPKS-CLJLJLNGSA-N 390.490 5.874 0 50 GKAA CCOc1cc2c(cc1OCC)[C@@H](c1ccc(O[C@H](C)CC)cc1)CC(=O)N2 7342059 CPUNGPIQOVSEIK-CRAIPNDOSA-N 383.488 5.135 0 50 GKAA Cc1c(Cc2ccccc2)/c(=N\O)oc2cc3c(cc12)CCC1(CCCCC1)O3 9481063 DVEHCZNPJRIPFX-SHHOIMCASA-N 389.495 5.650 0 50 GKAA CCc1ccccc1NC(=S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 9876853 IABSEZLGQYBDEB-UHFFFAOYSA-N 394.371 5.075 0 50 GKAA Cc1nc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2nc1C 15685026 AOUKVSYECMLEOR-UHFFFAOYSA-N 376.407 5.074 0 50 GKAA Cc1ccn2cc(-c3ccc(NC(=O)c4ccc(Cl)cc4Cl)cc3)nc2c1 16293189 KBJBIIAEYUUPPA-UHFFFAOYSA-N 396.277 5.869 0 50 GKAA Cc1cc(Br)cc2c(C(=O)O)cc(-c3ccc(Cl)s3)nc12 109967243 FIXHYOSNABRXOM-UHFFFAOYSA-N 382.666 5.386 0 50 GKAA in-vitro CCN(C[C@@H]1CCCO1)C(=O)c1ccc(-c2cc(F)c(C)cc2Cl)cc1 534671698 IJAQNNUOUXOODH-KRWDZBQOSA-N 375.871 5.096 0 50 GKAA O=C(/C=C/c1ccc(Br)cc1)Nc1ccccc1Oc1ccccc1 657233 SCIAJBCOZNBKDU-NTCAYCPXSA-N 394.268 5.893 0 50 GKAA COc1cccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1 828016 JCVJOESJPCQLER-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA COc1ccc2c3c(c(=O)oc2c1OCc1ccc(F)cc1Cl)CCCC3 1050248 SVJMVNUFBMSVRW-UHFFFAOYSA-N 388.822 5.052 0 50 GKAA CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N(CC)CC)cc1 1777788 RIWXBJCWHVMATR-UHFFFAOYSA-N 377.488 5.310 0 50 GKAA COc1ccc(CNCC[C@]2(c3ccc(C)cc3)CCO[C@H](C(C)C)C2)cc1 1815760 WLQFTMKJBMLBJR-DQEYMECFSA-N 381.560 5.256 0 50 GKAA biogenic O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1 2612862 XXUNAESEEXIWDB-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)c12 2733860 QRKNVILZXWRRQV-UHFFFAOYSA-N 393.821 6.130 0 50 GKAA Cc1cc(Cl)ccc1O[C@@H](C)c1nnc(NC(=O)C2CCCCC2)s1 2844259 UZQKKWHGHUFCDK-LBPRGKRZSA-N 379.913 5.159 0 50 GKAA Cn1cc(C(=O)c2cccc(Cl)c2Cl)cc1C(=O)C(Cl)(Cl)Cl 3069931 WYUZBMMUGDHZHF-UHFFFAOYSA-N 399.488 5.116 0 50 GKAA Cc1ccc(-c2nc3nc(-c4ccccc4)c(-c4ccccc4)nn3c2C)cc1 4626118 YXEZWPAQWPKCFE-UHFFFAOYSA-N 376.463 5.742 0 50 GKAA COc1ccc(CC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)cc1 4807576 OMERPGYXCPRDKN-UHFFFAOYSA-N 392.842 5.338 0 50 GKAA Cc1nc(NCc2ccccc2)sc1-c1ccn(Cc2ccccc2F)n1 11838885 RUCGCUVWUKZSIL-UHFFFAOYSA-N 378.476 5.115 0 50 GKAA Cc1csc([C@@H](C)N(C)Cc2nc(-c3cccc(C(F)(F)F)c3)oc2C)n1 12072908 VIMJMTOEZUWYIU-GFCCVEGCSA-N 395.450 5.627 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCC[C@@H]2c2ccccc2OC)c(C)o1 14957447 MKNQASDFMSSVJD-OAQYLSRUSA-N 392.499 5.394 0 50 GKAA Cc1ncc(CN2CCC[C@@H]2c2ccc(C(=O)Nc3ccccc3)s2)s1 23398527 FHIBWWRPPQJWJA-QGZVFWFLSA-N 383.542 5.102 0 50 GKAA COc1ccc(N(c2ccc(Br)cc2)c2ccc(OC)cc2)cc1 39060870 XXCDCFFPMMCPEE-UHFFFAOYSA-N 384.273 5.936 0 50 GKAA in-vitro O=C(c1ccc(F)cc1)c1oc2ccccc2c1NC(=O)[C@@H]1C[C@H]1c1ccccc1 1775976614 SDOUPKZDYGGIHM-VQTJNVASSA-N 399.421 5.545 0 50 GKAA O=C(NCc1ccc(Cl)cc1)N[C@@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306309 ZXIGUOKFGCNFJB-SJLPKXTDSA-N 396.840 5.494 0 50 GKAA CCC[C@@H](Nc1cnn(Cc2ccncc2)c1)c1ccc(Oc2ccccc2)cc1 2325822265 NDPLIENVWSPPOS-RUZDIDTESA-N 398.510 6.072 0 50 GKAA CCOC(=O)c1c(NC(=O)c2oc3cc(C)ccc3c2C)sc(C(C)=O)c1C 1057199 SNINGJOSIYBLSC-UHFFFAOYSA-N 399.468 5.051 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1 1067502 BEBSBZKKLCYISW-UHFFFAOYSA-N 392.421 5.022 0 50 GKAA C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 1112930 NWZZLJZRYPLBDS-NSHDSACASA-N 376.840 5.009 0 50 GKAA CCNC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@@H](C(C)(C)C)C2 1172516 WIMOFXBGTPLINM-OAHLLOKOSA-N 398.572 5.210 0 50 GKAA COc1cccc(C(=O)Nc2ccc3oc(-c4cccc5ccccc45)nc3c2)c1 1208613 ORRWIWZMZVRYEK-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA CC(C)(C)c1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cc1 2088385 BYJGZAAZXXCCSO-UHFFFAOYSA-N 384.273 5.660 0 50 GKAA CCc1cccc(C)c1NC(=O)c1c(C)c(-c2ccc(C)cc2)nc2ccccc12 2741683 MMPKBMTVOJZHBI-UHFFFAOYSA-N 394.518 6.642 0 50 GKAA Cc1cc(C(F)F)nc2sc3c(=O)n(-c4ccc(F)c(Cl)c4)cnc3c12 2749209 VFUFKGJACDMLHM-UHFFFAOYSA-N 395.793 5.034 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)NCc1ccc(Cl)cc1Cl 3017516 QVAJIYUBEDHQJL-UHFFFAOYSA-N 392.710 5.336 0 50 GKAA O=c1oc2ccccc2c2c1[C@H](c1ccncc1)c1c(ccc3ccccc13)N2 4173610 OTPDUIMBFVVOKJ-OAQYLSRUSA-N 376.415 5.578 0 50 GKAA Cc1cccc(-n2c(/C=C/c3c(C)[nH]c4ccccc34)nc3ccccc3c2=O)c1 4725813 UCCRMCQATAYMMI-CCEZHUSRSA-N 391.474 5.654 0 50 GKAA CCCc1cc(=O)oc2cc(OC(=O)c3ccccc3OCC)c(Cl)cc12 4809824 HXMXQHOKJNDKGF-UHFFFAOYSA-N 386.831 5.017 0 50 GKAA Cc1cc(Cl)c(OCCCCn2cnc3ccccc32)c(Br)c1 5048994 UXRGNLKSVPUBBZ-UHFFFAOYSA-N 393.712 5.620 0 50 GKAA CC(=O)Nc1ccc(Nc2cc(C(C)C)nc3c(-c4ccccc4)cnn23)cc1 5203946 GFWAUGIZLGBGOE-UHFFFAOYSA-N 385.471 5.222 0 50 GKAA Fc1ccc(-c2nc3cc4c(cc3cc2CNCc2ccsc2)OCO4)cc1 12150729 ZPODJYRQOYYWSL-UHFFFAOYSA-N 392.455 5.121 0 50 GKAA Clc1ccc(COCc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 13590562 QLYFPZKKCAQRMC-UHFFFAOYSA-N 397.305 6.108 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4ccc(F)cc4)nc32)cc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c1ccc(Cl)cc1NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 935616 PCQKBQCLWXPBCG-HNNXBMFYSA-N 381.859 5.422 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3cccc(Cl)c3Cl)c3ccccc3n2)o1 1200160 SQIOIWOAKKEHGJ-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccc(-c2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1C 2828047 SLCCTKCTHYMRAX-UHFFFAOYSA-N 380.517 5.763 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Nc1ccccc1C(=O)c1ccccc1 2853810 ZVGVARMYMCCQEA-UHFFFAOYSA-N 380.831 5.224 0 50 GKAA c1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 4811700 NJHHGLDTMGJTMC-AZGAKELHSA-N 376.459 6.082 0 50 GKAA CC(C)(C)c1cc(C2=N/C(=C\c3ccccc3F)C(=O)O2)cc(C(C)(C)C)c1 4990532 AERSDUFQAQFELK-MOSHPQCFSA-N 379.475 5.765 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCC2)cc1 5894611 ZORMMXJRPLBHJU-GOSISDBHSA-N 391.273 5.946 0 50 GKAA CC(=O)c1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1 12303562 PALOYKJVGKIIJH-QFIPXVFZSA-N 391.490 5.017 0 50 GKAA COc1ccc(-c2nc(CN3CCC[C@@H](c4ccccc4)C3)c(C)o2)cc1OC 15072686 KBUOETHZDPGIJY-HXUWFJFHSA-N 392.499 5.047 0 50 GKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)[C@@H]21 17987936 JIUIERPXYBEDNJ-UZFJHSOTSA-N 383.447 5.334 0 50 GKAA Cc1nc(C)c(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2C2CCCCC2)s1 95508041 LLMJALZMJAXCNS-OAQYLSRUSA-N 393.556 5.561 0 50 GKAA Brc1ccc2sc3ccc(I)cc3c2c1 224210966 HMECZSLDNCAHAV-UHFFFAOYSA-N 389.055 5.422 0 50 GKAA Cc1ccc(/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)o1 248021029 MFWNSDZRXMNLKW-VYJUBXGJSA-N 382.544 5.266 0 50 GKAA biogenic Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc(C)c2ccccc12 994817 UJNUBZYLKCKSBM-UHFFFAOYSA-N 393.446 5.912 0 50 GKAA CCN(CC)C(=O)c1cn(-c2ccccc2)nc1-c1ccc2cc(OC)ccc2c1 1110228 QDHDAGBKHDKAIJ-UHFFFAOYSA-N 399.494 5.183 0 50 GKAA CC(=O)[C@H](C(=O)c1ccc(F)cc1)[C@@H]1c2ccccc2Oc2ccc(F)cc21 1156089 GFWZLBUJKQZGSQ-FCHUYYIVSA-N 378.374 5.291 0 50 GKAA S=c1sc2ccccc2n1CN(c1ccccc1)c1ccc2ccccc2c1 1698312 IAMQAIKSGMHQQD-UHFFFAOYSA-N 398.556 7.381 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(Cl)cc2Oc2ccccc2)cc1 1764020 LNNNHAKBLLVFRX-UHFFFAOYSA-N 379.887 6.682 0 50 GKAA CC(C)n1c([C@H](O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21 2910100 VKRBIRLMXCPHOK-OAQYLSRUSA-N 394.559 6.000 0 50 GKAA O=C1S/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1 2971886 FLGLJNLPIBZDBO-RCCKNPSSSA-N 387.460 5.507 0 50 GKAA CCOC(=O)CSc1cc(CSc2ccccc2)nc(-c2ccccc2)n1 3104488 KILCMVKOWWCSAB-UHFFFAOYSA-N 396.537 5.091 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@@H](c1cccc(Cl)c1)N2 4151465 NBAJKPYUEOYRKT-BAGYTPMASA-N 375.855 5.509 0 50 GKAA Fc1ccc(CSCc2nnc(S)n2-c2ccccc2C(F)(F)F)cc1 6829305 VDYCGLFCWMSGOU-UHFFFAOYSA-N 399.438 5.147 0 50 GKAA Cc1ccc(CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)o1 14960112 RAYOHKLAIYXZRU-UHFFFAOYSA-N 382.464 5.016 0 50 GKAA CCn1c(Cc2ccc(Cl)cc2)nnc1SCc1c(F)cccc1Cl 17080954 GEQMLZJKOMEKNU-UHFFFAOYSA-N 396.318 5.627 0 50 GKAA CCCC[C@H](c1cccnc1)N(C)C(=O)Nc1ccc2c(c1)ncn2CCC 96180933 KBOCFMYHSUIXTO-HXUWFJFHSA-N 379.508 5.237 0 50 GKAA CCOc1ccccc1-c1nc(-c2ccc(CC[C@H](C)NC(C)=O)cc2)cs1 242288028 YKMZODVUDAZRBX-INIZCTEOSA-N 394.540 5.333 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 254824602 MNWQQAUCHKJBHS-WRRVINCMSA-N 380.572 6.645 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348421 FLHHWKQCKYOIHT-KJBIZHMKSA-N 384.648 7.453 0 50 GKAA Cc1ccc(Cn2c(-c3cccs3)cs/c2=N\c2ccc(C)cc2)cc1 1857798561 NIKBYYWAILGCHX-FCQUAONHSA-N 376.550 6.176 0 50 GKAA O=C1C[C@H](c2ccccc2OCc2ccccc2)c2ccc3ccccc3c2N1 727715 XXZKEPREBIVFNG-HSZRJFAPSA-N 379.459 5.893 0 50 GKAA COC(=O)c1ccc(NC(=O)[C@@]2(C)CC3c4ccccc4C2c2ccccc23)cc1 866646 WKACWIGWSKWQMV-JGZAQREWSA-N 397.474 5.099 0 50 GKAA O=C(Cc1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl 1217413 QIAJXCLRGCTBRB-UHFFFAOYSA-N 393.495 5.591 0 50 GKAA COc1cccc(Oc2c(F)c(F)c(Oc3cccc(OC)c3)c(F)c2F)c1 1232061 WJTLJROQGNYKLK-UHFFFAOYSA-N 394.320 5.845 0 50 GKAA CCOc1cc2c3c(c1)[C@@]1(Nc4ccccc4S1)C(=O)N3C(C)(C)C[C@@H]2C 2241951 ZCCJQTFZEZPWFV-XMHCIUCPSA-N 380.513 5.088 0 50 GKAA Cc1occc1C(=O)Nc1scc(-c2ccc(F)cc2)c1C(=O)OC(C)C 2760871 QOZKTEDNFILITD-UHFFFAOYSA-N 387.432 5.273 0 50 GKAA COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc1 2834569 ZBUDZWZSXNSUKI-LEWJYISDSA-N 396.284 5.688 0 50 GKAA CCCCCCc1ccc(C(=O)OC23CCC(CCCCC)(CC2)CC3)cc1 2902099 QZWSYEKIHFQOLX-UHFFFAOYSA-N 384.604 7.640 0 50 GKAA O=C(Nc1ccccc1Oc1ccccc1)C(c1ccccc1)c1ccccc1 4175851 OCJQHCGTUYLHNK-UHFFFAOYSA-N 379.459 6.250 0 50 GKAA COc1ccc(CNCC[C@H](c2ccc(F)cc2)[C@@H]2CCOC(C)(C)C2)cc1 4808937 AKQUMANZBQUAEU-NFBKMPQASA-N 385.523 5.303 0 50 GKAA CC[C@]1(C)C[C@@](CCNCc2ccc(F)cc2)(c2ccccc2OC)CCO1 4951126 JNPXRELHFXVHQB-RPWUZVMVSA-N 385.523 5.231 0 50 GKAA CC[C@H](C)c1ccccc1NC(=O)c1ccc(-c2cc3ccccc3oc2=O)cc1 5063776 YJLDYOICGLKXSX-KRWDZBQOSA-N 397.474 6.226 0 50 GKAA O=c1c(C/C=C/c2ccccc2)c(O)ccn1Cc1ccc(Cl)cc1Cl 13122823 WFRAUCNBSDLATB-QPJJXVBHSA-N 386.278 5.165 0 50 GKAA CCn1c(SCc2ccc(F)cc2)nnc1-c1ccc(Cl)c(Cl)c1 13325505 JFGXRXNSMLMFKE-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)c1ccccc1OC 13633571 HKJVXAYMDUGIOW-KUSCKROYSA-N 387.523 5.385 0 50 GKAA COc1cc([C@@H]2CCN(CC3CC3)c3ccccc3S2)cc(OC)c1OC 14987778 BVNBOLHFLLUABN-FQEVSTJZSA-N 385.529 5.166 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1cccs1)CC2 19732608 ZQAJHSHGWFMOBD-QFIPXVFZSA-N 399.943 5.566 0 50 GKAA CCOc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)ccc1O 22078005 VTWKSSRJXDRURB-JOCHJYFZSA-N 390.527 5.337 0 50 GKAA C[C@H](Cc1cccnc1)OC(=O)[C@@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl 170594814 GLAFRNPXZCLPDI-OMWUSAIZSA-N 394.298 5.031 0 50 GKAA C[C@]12CC[C@H](O[C@H]3CCCCO3)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](CO)CC[C@H]12 257358813 WPTDETXWCXSTFC-VCZVVLMXSA-N 388.592 5.470 0 50 GKAA CCOc1cccc(-c2cccc(C(=O)N3CCCC[C@@H]3CCCOC)c2)c1 426399233 NWSQPGNDABYDSK-JOCHJYFZSA-N 381.516 5.174 0 50 GKAA CCCCOc1cc(S(=O)(=O)Oc2ccc3ccccc3c2)ccc1Cl 1875302487 SCHZJXYPDTWWSD-UHFFFAOYSA-N 390.888 5.440 0 50 GKAA CCC[C@H](C(=O)N(Cc1cccc(Cl)c1)CC(C)C)c1ccc(Cl)cc1 1875346591 INPMPKZJEVZBRN-NRFANRHFSA-N 392.370 6.562 0 50 GKAA CCCCOc1c(Cl)cc(C(=O)N[C@@H]2CCCC23CCCC3)cc1OCC 1875357561 LNTHQXNTEOXVFT-LJQANCHMSA-N 393.955 5.760 0 50 GKAA Cc1cccc(NC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c1 667342 RADVGIJQBJJDDG-UHFFFAOYSA-N 388.290 5.525 0 50 GKAA O=C(Nc1cccc2ncccc12)c1ccc(COc2ccc(Cl)cc2)cc1 1141124 GNMYFDPZYCHYQB-UHFFFAOYSA-N 388.854 5.720 0 50 GKAA Cc1ccc2oc(-c3cc(NC(=O)c4cc5ccccc5o4)ccc3O)nc2c1 1206410 FRBPWFWGNMQNBF-UHFFFAOYSA-N 384.391 5.507 0 50 GKAA Cc1c(NC(=O)Cc2ccccc2)cccc1-c1nc2cc(Cl)ccc2o1 1212164 KYBBQVAMHMZVJN-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA Cc1ccccc1-c1nc2scc(-c3ccc(Br)cc3)c2c(=O)o1 1830543 ZNZKILOZUSIZMO-UHFFFAOYSA-N 398.281 5.654 0 50 GKAA Cc1cc(NC(=O)c2cc(-c3cccc(OC(C)C)c3)nc3ccccc23)no1 2763068 LJJGACDPRMIJHF-UHFFFAOYSA-N 387.439 5.238 0 50 GKAA CSc1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2858116 WWAMZKOSKZRXMQ-UHFFFAOYSA-N 399.968 6.607 0 50 GKAA O=C(O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(Cl)cc1 3883407 APWDGIQCCPTEDA-UXHICEINSA-N 383.875 5.038 0 50 GKAA Clc1ccc(N2N=C(/C=C/c3ccccc3)C[C@H]2c2ccccc2)cc1Cl 4011987 WIQWLODHWXEDMJ-RGPPVUSESA-N 393.317 7.014 0 50 GKAA CCn1c(SCc2csc(-c3ccccc3C)n2)nnc1-c1ccccn1 17080442 CJDKVBPDJZPHMS-UHFFFAOYSA-N 393.541 5.084 0 50 GKAA Fc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc(F)c3F)C2)c(F)c1 20997125 ZQAXWPGQNXKPDE-CQSZACIVSA-N 389.396 5.013 0 50 GKAA CSc1ccc2c(C)cc(N3CCN(c4cc(C)ccc4C)CC3)nc2c1 23633915 IDZPNTAKYBDBEA-UHFFFAOYSA-N 377.557 5.209 0 50 GKAA CCCCn1c2ccc(Br)cc2c2cc(Br)ccc21 38880816 YTQDAHGLEKIAOU-UHFFFAOYSA-N 381.111 6.120 0 50 GKAA in-vitro CC1CCN(c2cccc(NC(=O)N3CC[C@@H](C(F)(F)F)C3(C)C)c2)CC1 252502864 UWAGCVPPZJZHHZ-QGZVFWFLSA-N 383.458 5.118 0 50 GKAA CC(C)CCC[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 257357655 PESKGJQREUXSRR-BOXNUOHBSA-N 386.664 7.677 0 50 GKAA CO[C@@H]1CCC[C@@]12CCCN(Cc1ccc(OCCc3ccccc3)cc1)C2 1704358375 IXHNNLRAFUYRNX-RPBOFIJWSA-N 379.544 5.089 0 50 GKAA Cc1nc(CSc2nc3sc(C)c(C)c3c(=O)n2-c2ccccc2)cs1 630349 TYRDUMWECBEPME-UHFFFAOYSA-N 399.566 5.121 0 50 GKAA Cc1ccc(Cc2cnc(NC(=O)C(c3ccccc3)c3ccccc3)s2)cc1 851442 ZENIGFJBIQCBRG-UHFFFAOYSA-N 398.531 5.813 0 50 GKAA C[C@H]1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(F)c(Cl)c2)S1 1036966 WFUONJZPYMWRSB-JTQLQIEISA-N 398.290 5.662 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 1208310 ZGKJESZLFYYAKM-UHFFFAOYSA-N 388.467 5.226 0 50 GKAA O=c1oc2cc(OCc3ccc(Cl)c(Cl)c3)c(Cl)cc2c2c1CCC2 1797579 VVVDWMQTPMRFAH-UHFFFAOYSA-N 395.669 5.821 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl 2751816 ISQDYRLMYGTVOP-UHFFFAOYSA-N 394.081 6.065 0 50 GKAA CCCc1cc(=O)oc2cc(C)cc(OCc3cccc(Br)c3)c12 2811704 UUSMMGDEQVNTLI-UHFFFAOYSA-N 387.273 5.395 0 50 GKAA CCn1c(SCc2c(C)cc(C(C)(C)C)cc2C)nnc1-c1ccc(N)cc1 2836222 BUNGXUKHKPKVOG-UHFFFAOYSA-N 394.588 5.754 0 50 GKAA CCc1ccc(-c2nc3cc(NC(=O)c4cccc5ccccc45)ccc3o2)cc1 4020279 RNPLSYRLNOWBHE-UHFFFAOYSA-N 392.458 6.463 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2c(Cl)cccc2Cl)c(OC)c1 4701770 ZBFWKYBRVBIUKM-HWKANZROSA-N 397.298 5.510 0 50 GKAA Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)n2-c2ccccc2)c(C)c1 5681611 GJBSCPKOVFMRSD-UHFFFAOYSA-N 398.531 5.809 0 50 GKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(CC)cc3)=NN21 6045605 URTQTUCJQNJLTB-PZJWPPBQSA-N 399.332 5.681 0 50 GKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(C)cc2)s1 8771015 FAMXEIVPGFNKQH-HNNXBMFYSA-N 396.516 5.583 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CCc2ccccc2)s1 9044116 DPDGSAZQHDPHSB-UHFFFAOYSA-N 393.299 5.274 0 50 GKAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3nc(C(C)C)cs3)C2)c1 20992734 MDPUOPODOUVKFU-SFHVURJKSA-N 386.561 5.149 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)C[C@]4(C)[C@@H]3CC[C@@]21C 36371855 LBFOECKXTQFXNG-VFAXIVMFSA-N 384.648 7.453 0 50 GKAA COc1cc(-c2ccccc2C)cc2c1OCCN(Cc1ccc(F)c(F)c1)C2 59314273 OJVZLPWYRQIRNZ-UHFFFAOYSA-N 395.449 5.343 0 50 GKAA Cc1ccc(C)c([C@@H]2Nc3c(C(=O)O)cc(Cl)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@H]32)c1 197191966 HKGKAEGOUSTERL-MUZHOGMDSA-N 381.903 5.952 0 50 GKAA CCOc1ccc2nc(SCc3c(C(F)(F)F)cnn3CC)sc2c1 215763541 ZGIJHAOYXJTIEQ-UHFFFAOYSA-N 387.452 5.223 0 50 GKAA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C=CCC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 248218758 HDXFKPPIKDSQGU-OBIWTEQISA-N 388.592 5.372 0 50 GKAA Cn1cc([C@@H]2c3ccccc3C(=O)N2Cc2c[nH]c3ccccc23)c2ccccc21 334163086 LCPQBNYQJPVFTM-VWLOTQADSA-N 391.474 5.405 0 50 GKAA Cc1nn(-c2cc3ccccc3s2)c2nc(C(C)(C)C)cc(C(F)(F)F)c12 2325809627 QMKKRHIHXNYITJ-UHFFFAOYSA-N 389.446 6.260 0 50 GKAA COc1ccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)c(OC)c1 1003018 VBDBWBZFVKJLOZ-UHFFFAOYSA-N 382.268 5.478 0 50 GKAA CCOc1ccccc1NC(=O)c1cc(-c2ccccn2)nc2c(C)cccc12 1074132 ONONRADOJBFJQP-UHFFFAOYSA-N 383.451 5.256 0 50 GKAA COC(=O)c1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 1110775 BWKARAGPOBYZQH-UHFFFAOYSA-N 391.492 5.326 0 50 GKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1 1183942 PVYQODCQLOJHKG-UHFFFAOYSA-N 382.872 5.259 0 50 GKAA CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 1851135 AZWHAHPYYFTORT-UHFFFAOYSA-N 388.265 5.171 0 50 GKAA Brc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 2028562 QQONDLJPUIDYFZ-UHFFFAOYSA-N 375.269 6.173 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(OC)cc1 2126287 QDPJABCDTUYAGF-UHFFFAOYSA-N 386.447 5.610 0 50 GKAA biogenic O=C(Nc1c(Cl)cccc1Cl)[C@H]1CC1(c1ccccc1)c1ccccc1 2360750 OQHIPNBLPSXNGM-QGZVFWFLSA-N 382.290 5.938 0 50 GKAA Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3cccc(F)c3)c3cc(C)ccc32)cc1 2834447 WEFYLRFNYYBUNY-JPYJTQIMSA-N 388.486 6.035 0 50 GKAA CC(C)(C)SCCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2987969 NMBYFXYHKLGCBD-UHFFFAOYSA-N 394.005 5.894 0 50 GKAA Clc1ccc(N[C@H](c2ccccc2Cl)c2nnnn2-c2ccccc2)cc1 4189993 LGXCSMGDHQMONB-LJQANCHMSA-N 396.281 5.171 0 50 GKAA O=C(O)c1ccccc1C(=O)O[C@H]1CCCCCc2ccc(cc2)CCCC1 4533113 BRYOPFOFPIEBGP-FQEVSTJZSA-N 380.484 5.440 0 50 GKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCCc2ccccc21 6829770 PDMXSNYZXCPIFH-UHFFFAOYSA-N 399.881 5.543 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccccc3Cl)cc2)n1 64801234 FRGNPGHPYBQDOJ-UHFFFAOYSA-N 396.882 5.258 0 50 GKAA CNc1cc(C)nc(NCc2ccc3[nH]c(-c4ccc(F)cc4)c(C)c3c2)n1 71738621 CVFRZGFTILSCDQ-UHFFFAOYSA-N 375.451 5.035 0 50 GKAA C[C@@H]1[C@@H]2C[C@@H]([C@@H]1C)[C@H]1SC(=C3S[C@@H]4[C@@H](S3)[C@@H]3C[C@@H]4[C@@H](C)[C@H]3C)S[C@H]21 101013015 XCJRLKAOGYBSEJ-JCEBTALXSA-N 396.712 6.391 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 137656455 HEZPFKLQXRMCLZ-MPSOBFSRSA-N 393.571 6.049 0 50 GKAA in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H](C)[C@](C)(C(C)=O)[C@@]4(C)CC[C@H]32)C1 253503532 CYQDBDOFCYSROZ-ZBTZNVPRSA-N 386.576 5.722 0 50 GKAA CC(C)[C@@H]1COC(c2cccc3c2oc2c(C4=N[C@H](C(C)C)CO4)cccc23)=N1 1857775512 RDRRYQTYNUBTGN-PMACEKPBSA-N 390.483 5.189 0 50 GKAA CCOCCOCc1cccc(NC(=O)c2cc(C)cc3c2NCC[C@@H]3C)c1C 2325842866 LIKKXOIUEKKKIY-KRWDZBQOSA-N 396.531 5.028 0 50 GKAA CCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)C[C@H](c1ccccc1)C2 1076772 QXXRZWISEZPUOD-OAHLLOKOSA-N 380.875 5.009 0 50 GKAA O=C(COc1ccc(-c2cnc3ccccc3n2)cc1)c1ccc2c(c1)CCCC2 1115712 FUDWNCSACGWCIB-UHFFFAOYSA-N 394.474 5.437 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(N3CCCC3)c(Cl)c2)cc1Cl 1152277 BSWCHNPXQHCSKT-UHFFFAOYSA-N 379.287 5.245 0 50 GKAA CCc1cc(-c2n[nH]cc2-c2ccc(F)cc2)c(O)cc1OCc1ccccc1 1165836 SSEXUYRVFNCHHW-UHFFFAOYSA-N 388.442 5.730 0 50 GKAA COc1ccccc1C(=O)Nc1cc(-c2nc3cc(C)c(C)cc3o2)ccc1C 1212452 FTQAOZIKHHFOKI-UHFFFAOYSA-N 386.451 5.681 0 50 GKAA CCOC(=O)c1c(-n2cccc2)c2ccccc2n1Cc1cccc(Cl)c1 1400592 BIZDEEGVOZWLTB-UHFFFAOYSA-N 378.859 5.310 0 50 GKAA Cc1ccccc1COc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1 1799116 SFUMDXHXHBNXEU-UHFFFAOYSA-N 399.471 5.957 0 50 GKAA biogenic Cc1ccc(C(C)(C)C)cc1SCC(=O)Nc1ccc(OC(F)(F)F)cc1 2192234 KREYEKCGUDYDLE-UHFFFAOYSA-N 397.462 5.922 0 50 GKAA CCOc1cccc(OCCCOc2ccc(Cl)cc2Br)c1 4701799 QGSDQEVGIBDIAE-UHFFFAOYSA-N 385.685 5.349 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2cccc(Cl)c2)cc1 5008116 BFWWFPIVRIHTLW-QFIPXVFZSA-N 397.305 6.358 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N([C@@H]1CC[C@@H](C)C1)CC2 5033060 ISLQETMKIRTGFE-ZOUOIUENSA-N 385.935 5.493 0 50 GKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)cc1 5716153 NMNLHKNOQDKXRI-YLJYHZDGSA-N 385.250 5.829 0 50 GKAA C[C@@H](CCC(=O)Nc1cccc(Cl)c1)CC(=O)Nc1cccc(Cl)c1 6794594 BVHLXIPMSORKCE-ZDUSSCGKSA-N 379.287 5.377 0 50 GKAA CC[C@@H](NCc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)c1ccncc1 12305043 JBXLFRFEWNLODG-RUZDIDTESA-N 396.538 5.792 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c(-c3ccccc3)cnn12 13645487 MORBJFQYAHDWNO-UHFFFAOYSA-N 398.249 5.157 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757693 OWYXOXZSAKVGHJ-FZMWYMCSSA-N 396.659 7.619 0 50 GKAA CCCCCN1C[C@@H](C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21 64857881 FBVTVRJFZOOCER-OAQYLSRUSA-N 377.915 6.470 0 50 GKAA in-vitro CCCCN1[C@@]2(C)C(C)=C(C)[C@@]1(C)c1c2c(C)c2c(C)c(C)c(C)c(C)c2c1C 100814987 KWXAXOQXLAHQDC-NSOVKSMOSA-N 389.627 7.586 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2cnc([C@H]3CCCO3)s2)cc1 132149947 KHFAPKAEAIHOSZ-GOSISDBHSA-N 396.468 5.048 0 50 GKAA CC(C)C[C@H](NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(=O)O 262683156 BXJSMPDLUNQDBL-SFHVURJKSA-N 381.394 5.087 0 50 GKAA CC(C)(CNC(=O)c1cccc(C(F)(F)F)c1)c1coc(-c2ccccc2)n1 1875316187 ZHUHBGXOLDCUQG-UHFFFAOYSA-N 388.389 5.068 0 50 GKAA CCO[C@H]1C[C@@H](NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)C1(CC)CC 1875343040 OBRFFOOXFPIRDH-UFOAXGRKSA-N 375.597 5.473 0 50 GKAA Cc1nc(SCC(=O)c2c(C)[nH]c3ccccc23)c2c3c(sc2n1)CCC3 944664 KOGBNXNTFOLAMI-UHFFFAOYSA-N 393.537 5.253 0 50 GKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1cccs1 947024 TVIAWRKCQNOGBJ-UHFFFAOYSA-N 382.824 5.394 0 50 GKAA biogenic Cc1ccc(C)c(NC[C@@H](O)CN2c3ccccc3Sc3ccccc32)c1 948000 FFGNHBLIMLKUCO-GOSISDBHSA-N 376.525 5.379 0 50 GKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCCC3)cc1 953705 CSOAXISBLUMJGB-UHFFFAOYSA-N 380.469 5.033 0 50 GKAA Cc1cccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1C 2836573 FWJQPBJLSCVNSU-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA C[C@@H]1CCc2c(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)csc2C1 2859495 DCOGVUSQJBVDPD-GFCCVEGCSA-N 386.517 5.312 0 50 GKAA COc1ccc(/C=C/C(=O)NCCSCc2ccc(Cl)c(Cl)c2)cc1 2988260 NOIPDHYMTLPENM-WEVVVXLNSA-N 396.339 5.065 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(N3CCCCC3)c(Cl)c2)cc1Cl 3771949 BKGMTQCIRGGGGD-UHFFFAOYSA-N 393.314 5.635 0 50 GKAA Cc1ccc(OC(=O)c2nc(SCc3ccccc3)ncc2Cl)cc1C 4821043 CWJSXDSQWIJHBO-UHFFFAOYSA-N 384.888 5.258 0 50 GKAA Cc1ccc(C)c(NC(=O)CCCCCCCCCC[C@@H]2COCCO2)c1 4977191 OLKFJRYVAFTCJR-OAQYLSRUSA-N 375.553 5.558 0 50 GKAA Fc1ccc([C@@H]2CCCN2Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 12574526 WQIMFLMJIANBMI-KRWDZBQOSA-N 391.368 5.232 0 50 GKAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3cccs3)c(C)o2)c(OC)c1C 14970964 QTOCLDNQEHJPSW-AWEZNQCLSA-N 386.517 5.230 0 50 GKAA O=C(O)c1ccccc1Sc1ccc(OCc2ccc3ccccc3n2)cc1 45068671 TVHLBDZWPWMZRD-UHFFFAOYSA-N 387.460 5.663 0 50 GKAA C[C@@H](Cn1cccn1)n1cnc(-c2ccccc2)c1-c1cnc2ccccc2c1 65406344 JBIQQAGBUOHVEF-SFHVURJKSA-N 379.467 5.223 0 50 GKAA CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)C[C@@H](C)c1ccc(C(C)C)cc1 119594535 SKXAWYQHZOKFHF-LJQANCHMSA-N 394.559 5.054 0 50 GKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cc(F)cc(F)c1 1875306085 RWYKAVRANKWTPX-IBGZPJMESA-N 398.375 5.613 0 50 GKAA Cc1c(Cl)cccc1NC(=O)CSCc1cccc(Br)c1 754779 VWHRSXHOWBJXSI-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCCCC1 823369 UVKYZZQMMDTXKV-UHFFFAOYSA-N 385.074 5.015 0 50 GKAA CC(C)c1cccc(C(C)C)c1NC(=O)COc1cccc(Br)c1 946426 HONJKDHMOJUPTH-UHFFFAOYSA-N 390.321 5.713 0 50 GKAA O=C(Nc1ccccc1Cl)c1ccc(CSc2ccc(Cl)cc2)cc1 2961815 SOKCYYYVQIVNMN-UHFFFAOYSA-N 388.319 6.538 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)CO 4654970 DCPCOKIYJYGMDN-NZRYSPDRSA-N 378.553 5.029 0 50 GKAA in-vitro O=C(NC[C@@H]1CCCN(Cc2ccsc2)C1)c1ccc(-c2ccccc2)cc1 11844515 JNPWAIOYSXVXRU-IBGZPJMESA-N 390.552 5.057 0 50 GKAA COc1ccc([C@@H]2[C@H]3C(c4ccc(Cl)cc4)=N[C@H](c4ccc(F)cc4)N32)cc1 25504155 ASWVDDFSQPDGNE-RGBTXAIHSA-N 392.861 5.415 0 50 GKAA Cc1n[nH]c(C)c1-c1c(-c2ccccc2)ncn1C1CC(C)(C)NC(C)(C)C1 67868816 SJPUVRVZJPFOMI-UHFFFAOYSA-N 377.536 5.039 0 50 GKAA CC(=O)N1CCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)c(C)s3)ccc21 151463471 GOGGAZCNOLMBPC-UHFFFAOYSA-N 394.471 5.024 0 50 GKAA COc1ccc2oc([C@H](C)NC(=O)[C@H]3CCCO[C@@H]3c3ccccc3)c(C)c2c1 170622509 DHWRAXAIODYMCT-BTCOZLQPSA-N 393.483 5.095 0 50 GKAA C[C@]12CC[C@H](O)CC1=CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](O)/C(=C\c3ccc(F)cc3)C[C@H]12 253499528 PMEHFZAZGYAERC-XXRNYFGOSA-N 396.546 5.504 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccco5)CC[C@@]43C)[C@H]1CCC2=O 254894670 KYSVLWJXZYLYCR-TZAANYRRSA-N 384.516 5.417 0 50 GKAA O=C(NCCc1csc(-c2ccccc2)n1)c1cc(Cl)ccc1Cl 478059744 GEJJOQLNEVJNBW-UHFFFAOYSA-N 377.296 5.089 0 50 GKAA Cc1nc([C@@H](C)N(C)C(=O)c2cccc(NCc3cccs3)c2)c(C)s1 1506430113 XCUWSCSRISNWDV-CYBMUJFWSA-N 385.558 5.267 0 50 GKAA COc1cc(NCc2cc(Cl)cc(Cl)c2OC)ccc1NC(=O)C(C)C 623922 QBBCQMCDUOPAIJ-UHFFFAOYSA-N 397.302 5.217 0 50 GKAA Cc1cc2nc3n(c2cc1C)C(=O)[C@H]1C2c4ccccc4C(c4ccccc42)[C@@H]31 843932 WYWPGAHRWQEBNN-ZQHBMWIYSA-N 376.459 5.298 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 1169767 GBWCGBNCZNQGJP-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)Oc3cccc4ccccc34)c2c1 2079368 PPZXSOMSPODGBK-UHFFFAOYSA-N 389.454 6.583 0 50 GKAA CCOc1ccc(Nc2nc(-c3ccc(C)cc3C)c(CC(=O)O)s2)cc1 3864143 ZYPXRIBKMGCPTK-UHFFFAOYSA-N 382.485 5.196 0 50 GKAA Cc1cccc2c1N(Cc1ccoc1)CC[C@@H](c1ccc3c(c1)OCO3)S2 12218554 UQPCLFABCSJJSQ-FQEVSTJZSA-N 379.481 5.560 0 50 GKAA Cc1cc(CN(C)Cc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)on1 12440481 SRWOUSMSXWIIIZ-UHFFFAOYSA-N 378.520 5.063 0 50 GKAA CCCC[C@H](CC)COC(=O)CCCCCCC(=O)OC[C@H](CC)CCCC 33986370 FTALILOVQKMLBH-SZPZYZBQSA-N 398.628 6.846 0 50 GKAA in-vitro CCOc1cc(CN[C@H](C)c2cn3ccsc3n2)c(Cl)cc1OC(C)C 55088871 ORTBDDROMIHUHK-CYBMUJFWSA-N 393.940 5.086 0 50 GKAA O=C(Oc1cccc2ncccc12)c1cn(CCCCCF)c2ccccc12 95803972 DBBSWUCEVLGAQH-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1cc(F)c(Cl)cc1Cl 437056378 IAJLCYQDGQLWBO-UHFFFAOYSA-N 384.625 5.224 0 50 GKAA CCc1ccc(-c2n[nH]c(SC[C@]3(c4ccccc4)CCCCO3)n2)cc1 1875279500 POTVPGCWMQSGIK-QFIPXVFZSA-N 379.529 5.222 0 50 GKAA Cc1cccc(NC(=O)c2ccc(COc3cc(Cl)ccc3Cl)o2)c1C 651572 IFFLDPOKHHDAIJ-UHFFFAOYSA-N 390.266 6.035 0 50 GKAA S=C(c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)N1CCCC1 666951 JLUOFPGZFZBZAS-UHFFFAOYSA-N 389.351 5.768 0 50 GKAA Cc1cc(Br)ccc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1 1120673 SQLHNYQZHJQPSF-UHFFFAOYSA-N 382.685 5.207 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1OCC 1130225 YIUJVJOGZOXEBB-UHFFFAOYSA-N 376.456 5.480 0 50 GKAA c1ccc(-c2sc(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1 1687436 MQFBWJOMLIHUDY-UHFFFAOYSA-N 388.535 8.416 0 50 GKAA in-vitro COc1cccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)c1 2126305 TZNNHWBNICNBFG-UHFFFAOYSA-N 392.838 5.701 0 50 GKAA biogenic O=C(Nc1cc(Cl)ccc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2143190 SRDZECRJLHHNPV-UHFFFAOYSA-N 384.477 6.598 0 50 GKAA O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 2582912 BIPQSYSWHUYDEA-UHFFFAOYSA-N 393.826 5.399 0 50 GKAA COc1cc(CNCc2ccccc2)c(Br)cc1OC1CCCC1 5013963 SNQXWEDASGPDRO-UHFFFAOYSA-N 390.321 5.069 0 50 GKAA COC(=O)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@H]32)C1 5275754 AGCCCDFZUSVZQF-QEXTUUOHSA-N 390.564 5.284 0 50 GKAA C[C@H](Oc1ccc(F)cc1)C(=O)c1ccc([C@H](C)Oc2ccc(F)cc2)nc1 6201071 UAIBXYCWQNAVSG-GJZGRUSLSA-N 383.394 5.150 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccc(F)cc3)s2)cc1 8767544 ZEOCYUCRGUCBFE-UHFFFAOYSA-N 388.493 5.063 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(F)cc3)C2)c(=O)o1 13122482 GLGGDGYWFOUPEA-IBGZPJMESA-N 381.428 5.151 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)cc1 20605413 ZKLKMVMYLDLJLO-UHFFFAOYSA-N 381.401 5.782 0 50 GKAA Cc1ccc([C@]23C[C@@H](C)Sc4ccccc4N2C(=O)[C@H]3c2ccccc2)cc1 229963276 HBDPEZFBCAFRLQ-MQVPCNEGSA-N 385.532 5.905 0 50 GKAA O=C(OCC[C@H]1CCc2ccccc21)c1cc(-c2ccccc2)cc(Cl)c1O 1875342990 BWAOARIXQYBDHJ-GOSISDBHSA-N 392.882 5.990 0 50 GKAA Oc1ccc(CCCNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1 1875347484 VQLBVZKUDDTBCK-UHFFFAOYSA-N 395.915 5.762 0 50 GKAA Cc1ccc2c(c1)CCCN2C(=O)c1ccc(COc2ccccc2Cl)cc1 654025 LNEZNENCSGPHRO-UHFFFAOYSA-N 391.898 5.820 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc1 995242 GHCRRCCGDMEOLE-UHFFFAOYSA-N 395.506 5.783 0 50 GKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 995887 DQNBOVXPCDMCON-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA CC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2)c1ccccc1 1199882 LMEONIJVZDOJFR-HZPDHXFCSA-N 398.572 5.130 0 50 GKAA Cc1nc(-c2ccc(-c3nc(C)c(-c4ccccc4)o3)cc2)oc1-c1ccccc1 2140999 VLDFXDUAENINOO-UHFFFAOYSA-N 392.458 6.947 0 50 GKAA in-vitro CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(C(=O)N3CCCCC3)cc2)cc1 2856801 CCOGMSXBOLDKFW-QGZVFWFLSA-N 395.572 5.635 0 50 GKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C 4686584 WGBVGEACRNRQHE-DYESRHJHSA-N 392.499 5.124 0 50 GKAA CN(C[C@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1 4845025 UESXOBVFCVOXTG-KENPWYROSA-N 397.603 5.159 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN3CCC[C@@H]3c3nccs3)ccc2c1 11664337 GXNIMKSAARPCCT-HXUWFJFHSA-N 390.512 5.032 0 50 GKAA COc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)c(C)c1C 15066371 QGFJKMOQTLKISF-IBGZPJMESA-N 398.522 5.082 0 50 GKAA CCn1c([C@@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)nc2ccccc21 16425317 HKNQGGIKABHEDJ-JOCHJYFZSA-N 383.495 5.078 0 50 GKAA CCSc1ccccc1CN(C)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125153 JAQUOTFPBMZAJP-HSZRJFAPSA-N 388.536 5.324 0 50 GKAA Cc1cc([C@H]2CCCN2C(=O)c2ccc3nc(C4CCCCC4)oc3c2)no1 95516563 LGTOMBKVFPKZNN-LJQANCHMSA-N 379.460 5.149 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@H]32)C1 253493629 UVIQSJCZCSLXRZ-QOJVQGRBSA-N 391.555 5.969 0 50 GKAA in-vitro CO[C@H](CC(C)C)c1nc([C@H](Oc2ccc(Br)cc2)C(C)C)no1 1875331604 PKGOPGZDEJDOAO-HZPDHXFCSA-N 397.313 5.342 0 50 GKAA CC1(C)CC(C)(C)c2cc(OCc3nn(-c4ccccc4)c4c3CCC4)ccc21 1875343575 NRCIIIZPHOBIIQ-UHFFFAOYSA-N 386.539 5.899 0 50 GKAA Cc1ccc(Oc2ccc(OCc3nnc(-c4ccc(C)c(F)c4)o3)cc2)cc1 2325822755 MZPWIBNFOLXLHF-UHFFFAOYSA-N 390.414 5.864 0 50 GKAA COc1ccc(C)cc1NC(=O)Oc1c(C)cc(Cl)cc1Br 640844 HQFFUOZBJJAQRA-UHFFFAOYSA-N 384.657 5.339 0 50 GKAA CC(C)c1cc(C(C)C)c(S(=O)(=O)Nc2cccc(F)c2)c(C(C)C)c1 752176 LYONQPZDMOAHQP-UHFFFAOYSA-N 377.525 5.997 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3OC)c3ccccc3n2)cc1 853555 LIXHPYLZCJPBEP-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA CCOc1ccc(C(=O)Nc2ccccc2[C@H](C)CC)cc1Br 1126748 QYTYVGNPHGZVFM-CYBMUJFWSA-N 376.294 5.614 0 50 GKAA COc1ccc(-c2c(C)oc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 1133211 ZJRFZQXATQPJCT-UHFFFAOYSA-N 392.432 5.058 0 50 GKAA biogenic CC1(C)Nc2ccc(OC(=O)c3ccccc3)cc2-c2c1ssc2=S 2289835 QLQBTVRIXCPCJO-UHFFFAOYSA-N 385.535 6.086 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)c1sc2cccc(Cl)c2c1Cl 2758503 HLQRNNJIRCMTLQ-UHFFFAOYSA-N 380.252 5.232 0 50 GKAA Cc1cccc(NC(=O)CSc2nccc(-c3ccc(Cl)cc3)n2)c1C 2806397 IVYKEUYHGBWXSY-UHFFFAOYSA-N 383.904 5.145 0 50 GKAA CSc1cccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c1 2813845 WRTQSHCMFJKYPS-XSFVSMFZSA-N 379.912 6.241 0 50 GKAA O=C(NCCSc1ccccc1)c1ccc(CSc2ccccc2)cc1 2985827 IUQKXPVKKARKGM-UHFFFAOYSA-N 379.550 5.501 0 50 GKAA CC(C)(C)c1ccc(C(=O)N[C@@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1 3626832 DJXVSMAWZRFGJL-FQEVSTJZSA-N 381.516 5.227 0 50 GKAA CCc1ccc([C@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)cc1 4625718 MYZLTLNBSNGADO-JOCHJYFZSA-N 389.474 5.049 0 50 GKAA Clc1cccc(Cl)c1Cn1c(-c2ccccc2)nnc1-c1ccccc1 4697956 QAKRWNILDMOIKN-UHFFFAOYSA-N 380.278 5.967 0 50 GKAA CN(Cc1ccccc1Cl)C(=O)c1csc2nc(-c3cccc(F)c3)cn12 11935118 KURUFQJRLQAHFD-UHFFFAOYSA-N 399.878 5.128 0 50 GKAA Cc1ccc(N2CCN(Cc3nc(-c4ccc(C)s4)oc3C)[C@@H](C)C2)cc1 11937118 OHPMBBDDBVXZDC-INIZCTEOSA-N 381.545 5.039 0 50 GKAA CCCn1c(SCc2ccccc2C)nnc1-c1csc2c1CCCC2 17078379 MCBVVMJHRWTMDB-UHFFFAOYSA-N 383.586 5.896 0 50 GKAA CCN(Cc1ccncc1)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 55118808 DWLIYOLWIXGRBG-UHFFFAOYSA-N 398.510 5.297 0 50 GKAA Cc1cc2cc(N[C@@H](C)c3nnc(-c4ccc(Cl)cc4Cl)o3)ccc2[nH]1 124129254 QREODGLHDXGKQE-NSHDSACASA-N 387.270 6.006 0 50 GKAA Cc1ccc(NC(=O)Nc2ccccc2)cc1NC(=O)N1CCc2ccccc21 253427173 IHUJKBDAAPXZBZ-UHFFFAOYSA-N 386.455 5.234 0 50 GKAA CC1(C)C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@H]2C1(C)OCCO1 257358744 WDCUHMWYABUBIT-CTYSVTFSSA-N 386.576 5.534 0 50 GKAA CCn1ccnc1[C@@H]1CCCCN1C(=O)Nc1ccccc1-c1csc(C)n1 373843255 KCIGGNULYHRNKI-IBGZPJMESA-N 395.532 5.094 0 50 GKAA Cc1ccc(NC(=O)C(F)(F)F)cc1NC(=O)c1ccc(Cl)cc1Cl 755622 QBFZQZNPNUGNRY-UHFFFAOYSA-N 391.176 5.055 0 50 GKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1141175 WLLSJYUBIWGYCF-SECBINFHSA-N 378.177 5.418 0 50 GKAA CC(C)(C)c1ccc(COc2cc3oc(=O)c4c(c3cc2Cl)CCCC4)cc1 1797632 HKUNILASXLNZPQ-UHFFFAOYSA-N 396.914 6.202 0 50 GKAA O=C(Nc1ccc(Br)cc1)c1ccc(COc2ccc(F)cc2)o1 2764415 AWPVTPJMXHSPOP-UHFFFAOYSA-N 390.208 5.013 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)Nc3c(C)cccc3C(C)C)cc2)cc1 2873638 BGNXMEYYDAQAFL-UHFFFAOYSA-N 389.564 6.971 0 50 GKAA CCOc1ccccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2958179 NCCDSQIQNHQYOE-UHFFFAOYSA-N 397.927 6.283 0 50 GKAA COc1cc2c(cc1NC(=O)c1ccccc1OC(F)F)oc1ccccc12 4652248 RBCXFBLDDSUDNM-UHFFFAOYSA-N 383.350 5.448 0 50 GKAA Clc1cc(Cl)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1)O2 4897729 SHPRLFUDWZRGQW-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA COc1ccc([C@H]2CCN(Cc3cccc(C)n3)c3ccccc3S2)cc1C 11783231 HCZMXHJKAGMLRU-HSZRJFAPSA-N 390.552 5.951 0 50 GKAA Cc1ccc(Cl)cc1NC(=S)Nc1nn(Cc2ccccc2)cc1Cl 13329415 ZAXMCKREQABYKN-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c(OC)c1 652164 FQEWFSNSLGYUDX-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA COc1ccc(-c2noc([C@@H](C)Oc3ccc(Cl)cc3Cl)n2)cc1OC 1154795 MDRIPUYZGYBKIL-SNVBAGLBSA-N 395.242 5.201 0 50 GKAA CCN(C(=O)Nc1ccccc1F)c1nnc(-c2ccc(Cl)cc2)s1 1297186 UZPKQXXBQHZSDT-UHFFFAOYSA-N 376.844 5.056 0 50 GKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OC1CCCCC1 2171058 BTORBNGRIRXHPA-UHFFFAOYSA-N 386.058 5.488 0 50 GKAA Cc1ccccc1-c1cc(C(=O)NCCCc2ccccc2)c2ccccc2n1 2740522 ABBDUDDJOASWSM-UHFFFAOYSA-N 380.491 5.573 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc2c1Br 2786546 FZUPYMVVIPAEHF-UHFFFAOYSA-N 396.619 5.201 0 50 GKAA Clc1c(Br)cc(Br)c(Cl)c1Br 3075482 PRSLOZVRGZGBBI-UHFFFAOYSA-N 383.692 5.281 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1OC 4027183 QSHBTIIFXSODCK-YADHBBJMSA-N 397.559 5.173 0 50 GKAA biogenic CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 4653247 YDRDYAFMMYSUES-QGZVFWFLSA-N 394.298 5.237 0 50 GKAA COc1cccc(CNc2ccc(N(C)C)cc2)c1OCc1ccccc1Cl 4700976 CMUITOBIJQWIEW-UHFFFAOYSA-N 396.918 5.606 0 50 GKAA Cc1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1ccccc1Cl 4754803 PMZGBAGNDXCPDE-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA O=C(O)COc1ccccc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 4845454 NFGYWGAXXAMVIB-UHFFFAOYSA-N 396.446 5.293 0 50 GKAA CCOc1cc2c(cc1OCC)[C@@H](c1cccc(Cl)c1Cl)CC(=O)N2 4986605 ZHZWSEIARWSIRK-GFCCVEGCSA-N 380.271 5.265 0 50 GKAA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(CCC)cc3)cc2)CC1 245189328 VDXLRVQMTSSZRM-YHBQERECSA-N 392.583 7.712 0 50 GKAA C[C@@H](CC1CCC(F)(F)CC1)NCc1ccccc1OCc1ccccc1F 1776005089 ARCZZRLYYJWGRK-KRWDZBQOSA-N 391.477 6.098 0 50 GKAA COc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(OC)c1 650225 ZBAAZFZDRLSOIT-NRFANRHFSA-N 379.481 5.176 0 50 GKAA CC1(C)CC(NC(=O)c2sc3cc(Cl)ccc3c2Cl)CC(C)(C)N1 4747660 CUYBPDXPQYEAIB-UHFFFAOYSA-N 385.360 5.247 0 50 GKAA Cc1ccc(OC(=O)c2nc(SCc3ccccc3)ncc2Cl)c(C)c1 4811163 GDNRVFKOFAFEDE-UHFFFAOYSA-N 384.888 5.258 0 50 GKAA COc1cc(Cl)cc(/C=C/c2ccc3cccc(OC)c3n2)c1OC(C)=O 4998335 MGJHHBXBRPUOQO-CSKARUKUSA-N 383.831 5.001 0 50 GKAA Cc1ccccc1Cn1ccc(NC(=S)Nc2cc(Cl)cc(Cl)c2)n1 13330455 UOFNERQVTGMFKC-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 14257219 CPICWPCYGRIEEP-UHFFFAOYSA-N 395.524 5.265 0 50 GKAA CCSc1ccccc1NC(=O)N(Cc1ccsc1)C[C@H]1CCCO1 96137198 PBZPVTZFLKCAIM-MRXNPFEDSA-N 376.547 5.073 0 50 GKAA CN(Cc1ccc(F)c(Br)c1)c1nc(-c2ccccc2)cs1 1875330278 WBEFUZDJGBWSJL-UHFFFAOYSA-N 377.282 5.348 0 50 GKAA Cc1ccc(C)c(NC(=O)COc2ccc3ccccc3c2Br)c1 671260 YQFOQGPCQAKRBS-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCc1ccc(Cl)cc1 942450 SSWODWJZVHDGMF-GXDHUFHOSA-N 393.870 5.580 0 50 GKAA COc1ccc(C2(C(=O)Nc3cccc(C(F)(F)F)c3)CCCC2)cc1OC 1074242 YQXOASQBACFASE-UHFFFAOYSA-N 393.405 5.173 0 50 GKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c1 1111763 SYGQQADWLIOSTN-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc2c1Cl 2787148 ZWKHQSNRTLVCRF-UHFFFAOYSA-N 380.584 5.684 0 50 GKAA CC(C)(C)c1cc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1 3107443 RPBTURXQUMQCJP-UHFFFAOYSA-N 393.659 8.620 0 50 GKAA Clc1cccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)c1 4457913 KSLMNBLVLMWPPY-UHFFFAOYSA-N 396.877 7.324 0 50 GKAA FC(F)(F)c1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ncc[nH]2)c1 12204370 MUZHSZPGGGEVLT-NRFANRHFSA-N 396.416 5.058 0 50 GKAA CN(C(=O)c1csc2nc(-c3ccccc3)cn12)[C@H]1CCCc2ccccc21 12317735 WDJXRENTQYZYIG-FQEVSTJZSA-N 387.508 5.212 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN(C)CC1CCN(CC(C)C)CC1 12385936 JUKNGSYEIRZBAY-UHFFFAOYSA-N 389.971 5.103 0 50 GKAA Cc1nn(C)cc1-c1cc(C(F)F)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1 20602966 GIRSEAJTVOXOTH-UHFFFAOYSA-N 397.404 5.084 0 50 GKAA COc1ccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)c2ccccc12 22859954 TXPPWUDNCLZVID-UKILVPOCSA-N 378.560 5.077 0 50 GKAA Cc1cnc([C@H](C)Nc2ncc(Cl)c(N[C@@H](C)c3ncc(C)s3)n2)s1 170673590 ZMZSGLLOBLNYTN-QWRGUYRKSA-N 394.957 5.006 0 50 GKAA COCN1C(=O)CCc2cc(NCc3ccc(-c4ccccc4F)s3)ccc21 225602399 FLWRKIAWIDDANW-UHFFFAOYSA-N 396.487 5.049 0 50 GKAA Cc1ccccc1C[C@@H](CO)CN[C@H](C)c1ccc(Oc2ccccc2)cc1 2325841681 CZLGCUZBXRGFAD-NHCUHLMSSA-N 375.512 5.289 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2ccccc2N2CCC(C)CC2)cc1Cl 1116102 TYQFVPWSHAYVMY-UHFFFAOYSA-N 393.314 5.491 0 50 GKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccnc1 1130030 ANCFVCZODLOHLM-UHFFFAOYSA-N 387.439 5.274 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c(Cl)c1 1167451 BNWOGZVHVXLKNA-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(CCSc1nc2ccccc2s1)Nc1ccc(Br)cc1 1178558 MEBIALZEFMYYRM-UHFFFAOYSA-N 393.331 5.180 0 50 GKAA CCCc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccc(OC)cc1 1186304 WXWPLUJAJQGFDX-UHFFFAOYSA-N 382.485 5.032 0 50 GKAA Cc1cc(C)cc(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)c1 2092908 YVGSFULOHYAQSG-UHFFFAOYSA-N 399.446 5.094 0 50 GKAA biogenic Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)Cc1ccccc1 2274733 JCSGFCHMOUJNLL-UHFFFAOYSA-N 397.590 6.339 0 50 GKAA CC(=O)Nc1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1 2878842 WSGYHIIJOXEHLM-UHFFFAOYSA-N 388.290 5.275 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc2ccccc2oc1=O 5069072 VXPFKGOMXMZHTG-UHFFFAOYSA-N 398.443 5.322 0 50 GKAA CC[C@@H]1CCc2sc(C(=O)Nc3nnc(-c4cccs4)s3)cc2C1 6489393 KTUPFORXCBJMGI-SNVBAGLBSA-N 375.544 5.095 0 50 GKAA Cc1c([C@H](C)NCc2cc3ccccc3[nH]2)cnn1-c1cccc2ccccc12 11818698 DTTCOOARSDUCBZ-KRWDZBQOSA-N 380.495 5.666 0 50 GKAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)C1 17077514 WHTJUEZQSBSNAX-IYBDPMFKSA-N 378.903 5.673 0 50 GKAA COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)c1c[nH]c2cc(Cl)ccc12 263588631 WJORPUZBWVHBQL-IBGZPJMESA-N 393.874 5.119 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C 758137 XAGGDKYGIBEGNW-UHFFFAOYSA-N 377.227 5.218 0 50 GKAA COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(C)cc3)c2C)cc1 997041 IZOAXQOKBROAFV-UHFFFAOYSA-N 382.463 5.780 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1N1CCCCC1 1129515 PZNJOLZZOQUZLB-UHFFFAOYSA-N 379.287 5.001 0 50 GKAA COc1ccccc1OCc1nc2ccccc2n1Cc1c(F)cccc1Cl 1131972 GAKHGARXCTYZHL-UHFFFAOYSA-N 396.849 5.465 0 50 GKAA Cc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1Cl 1151469 YCZCGMUVURJDRB-UHFFFAOYSA-N 380.658 6.468 0 50 GKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)COc4ccccc4)c3)nc2c1 1164672 XVVIUYOFWMFTKO-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)s1 1200586 FCRHHUVMSSBENE-UHFFFAOYSA-N 388.448 5.253 0 50 GKAA CCN(CC)c1ccc2cc(-c3ncc(-c4ccc(Cl)cc4)o3)c(=O)oc2c1 2496344 IAUJVJKEUSSGBI-UHFFFAOYSA-N 394.858 5.615 0 50 GKAA Cc1cc(NCCC(=O)c2ccc(Cl)c(Cl)c2)ccc1Br 2521067 HNZYEBQOKPZRMB-UHFFFAOYSA-N 387.104 5.749 0 50 GKAA CC[C@@H](C)c1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1 2852854 WZWKTTHRDCJKAU-LLVKDONJSA-N 384.879 6.264 0 50 GKAA Clc1ccc(-c2ccc([C@H]3CC(c4ccccc4)=NN3c3ccccc3)o2)cc1 4158721 ISLBLCJIGPATEU-HSZRJFAPSA-N 398.893 6.956 0 50 GKAA O=c1c(Oc2ccc(Cl)cc2Cl)c(C(F)(F)F)oc2cc(O)ccc12 5450539 JRTXGNGQNDVFMP-UHFFFAOYSA-N 391.128 5.617 0 50 GKAA COc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1OCc1ccccc1 6667537 MTNXTHBMMHAUIF-UHFFFAOYSA-N 398.506 5.314 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)N[C@@H]1CCCN(C2CCCCCC2)C1 12714867 IHMINOLINKNHKQ-OAHLLOKOSA-N 383.458 5.014 0 50 GKAA Cc1cc(C)n(CCc2c(-c3ccccc3)ncn2[C@H](C)CCCC(C)(C)O)n1 65387347 FQJFVOQREZHDRJ-LJQANCHMSA-N 394.563 5.108 0 50 GKAA Cc1cccc(SC2CCN(C(=O)c3ccc([C@H]4CCCO4)s3)CC2)c1 91364874 OKLMCTIQIKPJNL-GOSISDBHSA-N 387.570 5.305 0 50 GKAA Cc1ccc(C(=O)c2cn(CCCCC(=O)O)c3ccccc23)c2ccccc12 96024491 CXHVTSVFMMQERU-UHFFFAOYSA-N 385.463 5.589 0 50 GKAA in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@@H]1CC[C@H]2O 253505244 FBKABQAUROQJTI-WRVAGLHDSA-N 376.581 5.302 0 50 GKAA biogenic Cc1ccc(NC(=O)C2CCCC2)c(NC(=O)CCCC(=O)c2ccccc2)c1 952986446 IUFAKLHBKMHIEL-UHFFFAOYSA-N 392.499 5.115 0 50 GKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCCO2 977620 MTKMBGUSZXOHHY-UHFFFAOYSA-N 381.815 5.156 0 50 GKAA O=C(c1cc(-c2ccc(Cl)s2)nc2ccccc12)n1cnc2ccccc21 1115409 OJPJHZJWGGRENC-UHFFFAOYSA-N 389.867 5.655 0 50 GKAA Cc1cc(C)c2c(NC(=O)c3ccccc3)c([C@@H](O)c3ccccc3)sc2n1 1427969 MBGJOFWFLJNTFL-FQEVSTJZSA-N 388.492 5.247 0 50 GKAA O=C1C[C@H](c2ccc(Cl)c(Cl)c2)Sc2nc(-c3ccccc3)nn21 1454323 KBBHHQOAXIPBTF-CQSZACIVSA-N 376.268 5.129 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 4084618 DNVPQKQSNYMLRS-APGDWVJJSA-N 396.659 7.331 0 50 GKAA metabolite,world CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1 4632168 GYSUOACBVOLLBB-QHCPKHFHSA-N 394.478 5.272 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)c1 6248504 SRHBRLGFOSQQHF-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA c1ccc2c(c1)O[C@@H](C1CCCCC1)N1N=C(c3ccc4ccccc4c3)C[C@@H]21 25576587 QGBHNCUEROOZSZ-AHWVRZQESA-N 382.507 6.290 0 50 GKAA Cc1cc(C(=O)N(Cc2ccccn2)C2CCCCC2)c2ccc(C)c(C)c2n1 952872141 KVRBJOYHAAJIKA-UHFFFAOYSA-N 387.527 5.530 0 50 GKAA Cc1ccc(C)c(OCc2nnc(C[C@H](C)c3ccc(C(F)(F)F)cc3)o2)c1 1875343793 VAAIWRXIBJZABX-HNNXBMFYSA-N 390.405 5.630 0 50 GKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)cs1 651033 YYJIEVBJXNHXSE-UHFFFAOYSA-N 377.531 5.070 0 50 GKAA O=C(Nc1ccn(Cc2ccccc2F)n1)/C(=C/c1ccccc1)c1ccccc1 652288 RMVMVALNEXDIJD-OQKWZONESA-N 397.453 5.250 0 50 GKAA C[C@@H](NC(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1 987704 BVUPPEKHPNFPLW-UZLBHIALSA-N 379.887 5.445 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)c(C)c1 989743 VCSDIGJEDXOTGD-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA FC(F)(F)c1c2c(nc3cc(-c4ccc(Br)cc4)nn13)CCCC2 1175338 YZTNGDMPHVHUDA-UHFFFAOYSA-N 396.210 5.056 0 50 GKAA Clc1ccc(-c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc1 2257327 YNFRVFABMNPQTN-UHFFFAOYSA-N 381.866 6.384 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccccc1 2302636 LTLMFAHBUUUVFW-UHFFFAOYSA-N 381.431 5.250 0 50 GKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NC4CCCCCC4)c3n2)cc1 2769588 PGXHPBKYPOIRPD-UHFFFAOYSA-N 398.457 5.095 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2ccc(C)c(C)c2)cc1 2843374 OQAKXKBXSRMVHQ-UHFFFAOYSA-N 380.513 5.025 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(Cl)c(NC(=O)c3ccco3)c2)cc1 2972785 JLBBBHNTOOAUEW-UHFFFAOYSA-N 398.846 5.226 0 50 GKAA FC(F)(F)c1cc(COc2cccc(Br)c2)cc(C(F)(F)F)c1 4240957 JNADRPIQYHKCTP-UHFFFAOYSA-N 399.128 6.066 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3cccs3)cc12 4262884 WPFQSGONNIQZMZ-UHFFFAOYSA-N 392.432 5.557 0 50 GKAA biogenic Cc1ccccc1[C@@H]1c2ccccc2O[C@@]2(c3ccccc3)[C@@H]1C2(Cl)Cl 4566070 VQHQHLXDOMVBQJ-VSKRKVRLSA-N 381.302 6.219 0 50 GKAA COc1ccc(C2=NN(c3cccc(F)c3)[C@H](c3ccc(OC)cc3)C2)cc1 4612877 MNUAPQRCXNXUTB-QHCPKHFHSA-N 376.431 5.199 0 50 GKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C 4686585 WGBVGEACRNRQHE-LAUBAEHRSA-N 392.499 5.124 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)O[C@@H]4CCC[C@@H]4C)c3C)C2)cc1 4911932 BUMIRAJIDGSMQV-DHUIEDIVSA-N 379.500 5.144 0 50 GKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCCC[C@@H]1CCCO 20352092 UZFWXETYXGFITF-HSZRJFAPSA-N 390.527 5.444 0 50 GKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1 25559777 NMNLHKNOQDKXRI-XLIONFOSSA-N 385.250 5.829 0 50 GKAA C[C@H](CC(C)(C)O)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 43759784 GJBVUQWVQJNIPX-GEDFIYLDSA-N 376.625 5.803 0 50 GKAA COc1ccc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1 113189410 FQZMLPQAHGJJMZ-UHFFFAOYSA-N 379.503 7.449 0 50 GKAA Clc1ccc(OB(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)cc1 195797551 JOAZIIBFQMIXJM-UHFFFAOYSA-N 393.462 6.169 0 50 GKAA in-vitro O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1ccc(C(F)(F)F)cc1 1875303571 DQFALUJVVSPNPG-UHFFFAOYSA-N 382.794 5.735 0 50 GKAA CC(=O)Nc1c(Cl)c(Cl)c2c(c1Cl)C(=O)c1cc(Cl)ccc1-2 641262 JIQAHBXQKIPGHC-UHFFFAOYSA-N 375.038 5.470 0 50 GKAA COc1ccc(CCCC(=O)Nc2cc(C)c(C)cc2Br)c(C)c1 685629 WJYIQTPLVAFXDF-UHFFFAOYSA-N 390.321 5.344 0 50 GKAA Cc1cccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCC3)c1 1188264 JILSIAQCRPMWFP-UHFFFAOYSA-N 382.510 5.111 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2951852 KLUAQQBYCDVGBA-UHFFFAOYSA-N 397.702 5.395 0 50 GKAA CCCCc1ccc(NC(=O)COc2ccc(Br)cc2C)cc1 3002170 PIYWLXBBRVOSJM-UHFFFAOYSA-N 376.294 5.118 0 50 GKAA O=C(Nc1nc(-c2ccccc2)c(CN2CCCCC2)s1)c1ccccc1 3672140 SGAOGSALQVPIBO-UHFFFAOYSA-N 377.513 5.048 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CSc2ccccc2)o1 4538941 HCFRPACDFIIGFT-UHFFFAOYSA-N 378.280 6.131 0 50 GKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCC(CC)CC)c3C)C2)cc1 4912738 GGDVRSADSUTHAN-LJQANCHMSA-N 381.516 5.391 0 50 GKAA CSc1ccc(C(=O)N2CCC[C@@H](c3[nH]ncc3-c3ccccc3C)C2)cc1 11912236 UTQYQNWIBIWJSH-GOSISDBHSA-N 391.540 5.127 0 50 GKAA C=C(OC(C)=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 16890037 WVWYUFYNHHQVFI-VJUMFLBISA-N 398.543 5.494 0 50 GKAA Clc1cccc(-c2ccc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)c1 22078137 KIAFMYDTDNKHLL-VWNXMTODSA-N 398.978 5.829 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4CCCC[C@]4(C)[C@@H]3CC[C@]12C 43758325 GPXIDAWDPZQTOS-FSTQJMPUSA-N 384.648 7.597 0 50 GKAA O=C(C1CC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1 95524552 KSQKYBHTPPDMBW-FQEVSTJZSA-N 384.401 5.071 0 50 GKAA Cc1cccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)c1 526056087 RNYCTWJFQYUILQ-FQEVSTJZSA-N 380.488 5.000 0 50 GKAA O=C(N[C@@H]1CCC[C@H](c2cccc(Cl)c2)C1)c1cc(O)nc2ccccc12 1875340980 BHPOLRYGTJWISS-DOTOQJQBSA-N 380.875 5.050 0 50 GKAA CCOc1ccc(-c2nc(-c3cc4ccccc4cn3)nn2C23CC(C2)C3)cc1 1875347748 RRFUMOBNUSNXGP-UHFFFAOYSA-N 382.467 5.068 0 50 GKAA O=C(Nc1nc(C(F)F)cs1)c1cccn1-c1c(Cl)cccc1Cl 2325871198 BGMCWRLLNYUVKR-UHFFFAOYSA-N 388.226 5.431 0 50 GKAA Cc1c(C)c2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)cc2oc1=O 622200 HDRICXMVJMIEPN-UHFFFAOYSA-N 384.431 5.339 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 1084450 NVGZAJHLGKDDMU-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA O=C(c1ccco1)N(CC[C@@H](c1ccccc1)c1ccco1)Cc1ccco1 1126166 IBHYCAXRPIWWLS-FQEVSTJZSA-N 375.424 5.330 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)nc2c1 1172903 BCCXWFLGNHQUAD-UHFFFAOYSA-N 383.662 5.420 0 50 GKAA CCCCCOc1cc(OCCCCC)c2c(-c3ccccc3)cc(=O)oc2c1 2278056 ALRRYYLXIPRCCU-UHFFFAOYSA-N 394.511 6.598 0 50 GKAA Fc1ccccc1CNCC[C@H](Cc1ccccc1)c1ccc2c(c1)OCO2 2302528 ONZSYNDJBXBYAM-HXUWFJFHSA-N 377.459 5.061 0 50 GKAA O=C(COC(=O)c1ccccc1-c1ccccc1)c1ccc(Cl)c(Cl)c1 2594471 UTTPDAHOIXSMEZ-UHFFFAOYSA-N 385.246 5.700 0 50 GKAA COc1ccc(C)c(NC(=O)c2cc(-c3ccc(C)cc3C)nc3ccccc23)c1 2784489 PPGRHNVTIMJJBW-UHFFFAOYSA-N 396.490 6.088 0 50 GKAA Cc1nc(CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cs1 4174017 OAAWQZFUVALJBA-UHFFFAOYSA-N 378.935 5.168 0 50 GKAA CCN(CC)c1ccc2cc(C(=O)Nc3cccc4ccccc34)c(=N)oc2c1 4718440 NREQVYQPTUXJOL-UHFFFAOYSA-N 385.467 5.164 0 50 GKAA C[S@@](=O)c1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 5116010 GABQPFWIQFRJSE-QFIPXVFZSA-N 375.664 5.053 0 50 GKAA in-vitro CC(=O)Nc1ccc(CN2CCCCC[C@@H]2c2cc(-c3cccs3)on2)cc1 12185580 VURMILXEHPHQJE-HXUWFJFHSA-N 395.528 5.479 0 50 GKAA S=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccc(Cl)cc2)n1 13330918 RHCOFXOHPMDQRV-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 18268187 CEZJFSJPFJDYDV-MYNGYRLFSA-N 399.877 5.045 0 50 GKAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)c(C)n1 20615051 UCFMDROCRXAZEG-UHFFFAOYSA-N 393.441 5.427 0 50 GKAA COc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1C 20777602 HQSSKEJSKVZLNF-QGZVFWFLSA-N 397.469 5.052 0 50 GKAA Cc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)o1 55227349 RFFAIKRKDUOESG-QFIPXVFZSA-N 381.564 5.030 0 50 GKAA c1ccc(-c2ncn(C[C@H](c3cccnc3)N3CCCC3)c2-c2ccco2)cc1 65424907 SVQPQWZWHNPOPK-OAQYLSRUSA-N 384.483 5.042 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C 257350376 WWVQLMQJZZQLPX-PXUVJKRXSA-N 390.652 7.563 0 50 GKAA Cc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1Br 953047248 HIDNWQWJNHATIM-UHFFFAOYSA-N 383.285 5.916 0 50 GKAA CCCc1c2c(nn1-c1cc(Cl)ccc1OC)C[C@@H](c1ccccc1)CC2=O 1080639 XCSLDEIABVQKEM-MRXNPFEDSA-N 394.902 5.400 0 50 GKAA COc1cccc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)c1 1167198 GSMPJEBONQCADK-UHFFFAOYSA-N 386.451 5.879 0 50 GKAA CC(C)C(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 1169956 DNXNQBJMFFZBOU-UHFFFAOYSA-N 393.668 5.505 0 50 GKAA O=C(Nc1ccccc1)Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1 1298865 YGXBRPAAOLZNKN-UHFFFAOYSA-N 379.272 5.080 0 50 GKAA CC(=O)C(Cc1c(F)cccc1Cl)(Cc1c(F)cccc1Cl)C(C)=O 1402598 HFWOYYMOKWYIGO-UHFFFAOYSA-N 385.237 5.221 0 50 GKAA CC(C)(C)[C@H]1CC=C2C(=C(Nc3cccc(F)c3)C(=O)N2c2cccc(F)c2)C1 1422866 JZDDHRHZCCAERQ-HNNXBMFYSA-N 394.465 6.018 0 50 GKAA O=C(Nc1ccccc1C(=O)OCc1c(Cl)cccc1Cl)c1ccco1 2845007 ZMBRTMGCAVSDEY-UHFFFAOYSA-N 390.222 5.196 0 50 GKAA COc1cc(NC(=O)c2cc(C)cc(C)c2)ccc1-c1cc2ccccc2oc1=O 2851438 XFGPTLUPRYHRSP-UHFFFAOYSA-N 399.446 5.338 0 50 GKAA CCOc1ccc(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)cc1 4542037 OUSVUVIEQJAQRP-UHFFFAOYSA-N 375.346 5.616 0 50 GKAA CC[C@](C)(c1ccccc1)[C@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 4788653 IBQFNHDYONCBIR-RCZVLFRGSA-N 388.463 5.651 0 50 GKAA Clc1cc(Cl)c2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1)O2 12193797 SHPRLFUDWZRGQW-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA O=c1[nH]c(=S)n(C2CC2)c2nc(-c3cccc4ccccc34)cc(C(F)F)c12 20603584 DGVYTVYBRHWIMB-UHFFFAOYSA-N 395.434 5.547 0 50 GKAA O=C(Nc1ccc2c(c1)CN(Cc1ccc(F)cc1)CC2)c1ccccc1Cl 23338308 SZLFTJTZEMZPOZ-UHFFFAOYSA-N 394.877 5.290 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4c(F)cccc4Cl)Oc4ccccc4[C@H]3C2)cc1 37258156 JVEGSTOIUCGLCZ-KNQAVFIVSA-N 396.824 5.861 0 50 GKAA Cc1cccc([C@H](Sc2ccccc2N)[C@H]2COc3ccccc3C2=O)c1 45027547 GKJOSTZAAOWRNL-MBSDFSHPSA-N 375.493 5.302 0 50 GKAA CCCC[C@H]1C=CCN1C(=O)c1cccc(-c2cccc3c(=O)cc(C)[nH]c23)c1 534583401 VMGZZROLSTTWNE-FQEVSTJZSA-N 386.495 5.074 0 50 GKAA CN(Cc1ccc2nc(NC(=O)c3cc4ccccc4s3)sc2c1)C1CC1 1776003000 PRUJFSYVAJPCBP-UHFFFAOYSA-N 393.537 5.358 0 50 GKAA CC(C)(CNC(=O)c1cccc(Cl)c1Cl)c1coc(-c2ccccc2)n1 1875315632 BVNPVDGMBZSBTO-UHFFFAOYSA-N 389.282 5.356 0 50 GKAA Cc1cccc(Oc2ccccc2NC(=O)C2CCN(c3nccs3)CC2)c1 2325721772 YVJQWYCVQVXIRM-UHFFFAOYSA-N 393.512 5.099 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2ncc(Cc3ccccc3Cl)s2)cc1 848319 KSLREWWXSBJNCT-DHZHZOJOSA-N 384.888 5.048 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 1577889 VKRWRNVGVPSVLA-UHFFFAOYSA-N 392.458 5.598 0 50 GKAA Cc1ccccc1N[C@H]1C[C@@H](C)N(C(=O)c2cccc(F)c2)c2c(C)cccc21 1760035 ZKYFNNANEGSSCH-JPYJTQIMSA-N 388.486 6.035 0 50 GKAA CCOc1ccc(-n2sc3c(c2=S)-c2cc(C)cc(C)c2NC3(C)C)cc1 1767513 GONVWXIKRYOXAG-UHFFFAOYSA-N 396.581 6.611 0 50 GKAA O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Cl)c(Cl)c1 2469414 VQPATPOMUCRCHO-UHFFFAOYSA-N 381.206 6.249 0 50 GKAA O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)c1ccc(F)cc1 2556318 CNXYLRFJXMLFIK-UHFFFAOYSA-N 397.274 5.566 0 50 GKAA CC1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1 2849759 LZBVLFVDRHVCLL-UHFFFAOYSA-N 384.932 6.043 0 50 GKAA CCC(=O)N(CC[C@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccccc1F 4312002 KFZDZNBQLTWRQK-VWLOTQADSA-N 397.534 5.481 0 50 GKAA Cc1cc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc(C)c1Br 4795790 UUXVZDSHQHYTGI-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@H](c1cccs1)C2 4911846 UPBICJBJTPRMGO-MRXNPFEDSA-N 393.508 5.065 0 50 GKAA COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C(=O)Nc1ccccc1C 5059653 UAWYTAOTYWGVMR-UHFFFAOYSA-N 375.512 5.724 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)NCc3cccnc3)c2c1 6079469 AFGZXFVCVNQAFR-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccncc3)c3cc(Cl)ccc3n2)s1 6614135 JBSQKFUDEYHGMY-UHFFFAOYSA-N 393.899 5.250 0 50 GKAA Cc1nn2c(NCc3cccnc3)cc(-c3ccccc3)nc2c1-c1ccccc1 7572452 WTVSVLXEBSRQKN-UHFFFAOYSA-N 391.478 5.379 0 50 GKAA COc1cc(-c2nc(CN(C)[C@@H]3CCCc4ccccc43)c(C)o2)ccc1F 12572350 RQZLXAYTIZQVDZ-OAQYLSRUSA-N 380.463 5.307 0 50 GKAA COc1ccc([C@@H](C)N(C)Cc2nc(-c3cc(C)c(OC)cc3C)oc2C)cc1 12583705 MTWVVMWVYZGCGN-QGZVFWFLSA-N 394.515 5.477 0 50 GKAA Cc1ccccc1Cn1ccc(NC(=S)Nc2cccc(Cl)c2Cl)n1 13331058 OVZDPQCYLGJLMN-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@H]21 104363165 UBBRXVRQZJSDAK-XTQGPWMSSA-N 380.484 5.127 0 50 GKAA endogenous,in-man Cc1ccc2cccc(OC[C@@H](O)Cn3c4ccccc4c4ccccc43)c2n1 1875325415 XLSZCBSLQPNSPY-IBGZPJMESA-N 382.463 5.091 0 50 GKAA COc1ccc(-c2nc(COC(=O)Cc3ccc4ccccc4c3)cs2)cc1 2325704385 OEMBKYKRBDOLKF-UHFFFAOYSA-N 389.476 5.258 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCC)cc12 623901 OCHZBKPPPOPPOF-UHFFFAOYSA-N 389.245 5.438 0 50 GKAA biogenic Cc1c(NC(=O)c2ccc3ccccc3c2)cccc1-c1nc2ncccc2o1 817478 XFLHUGBIXZJDTR-UHFFFAOYSA-N 379.419 5.604 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3c(C)cc(C)cc23)c(C)c1 1073780 WFZWTKAPRYVWCF-UHFFFAOYSA-N 397.478 5.483 0 50 GKAA Cc1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)no1 1125760 ROTDREYAOQJPBX-UHFFFAOYSA-N 391.452 5.036 0 50 GKAA Cc1ccccc1Nc1nc(-c2ccc(NC(=O)c3ccccc3)cc2)cs1 1169170 OODRGQUIYGZLDR-UHFFFAOYSA-N 385.492 6.114 0 50 GKAA Cc1cc(NC(=O)CSCc2ccccc2Cl)ccc1Br 1174270 WNVYKIVUEGBEEQ-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1sc2cccc(Cl)c2c1Cl 2058876 FVVDRLKMLYDLEZ-UHFFFAOYSA-N 391.106 6.767 0 50 GKAA COc1cc(NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc(OC)c1 2853676 OXWGRUSCZDNCEG-UHFFFAOYSA-N 390.814 5.185 0 50 GKAA CCCCCc1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1 2857442 MQTSHPYSNBSJAR-UHFFFAOYSA-N 379.485 5.147 0 50 GKAA Clc1cc(Br)ccc1OCCCOc1cccc2cccnc12 2985787 BMDPHICAGDIEPC-UHFFFAOYSA-N 392.680 5.499 0 50 GKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(F)c(Cl)c1 2998925 CDECXSDZWCLJJC-UHFFFAOYSA-N 383.033 5.457 0 50 GKAA COc1ccc(NC(=O)CCc2ccc(-c3cccc(Cl)c3)o2)c(OC)c1 4541869 AWOVPVNHHJEYHQ-UHFFFAOYSA-N 385.847 5.189 0 50 GKAA Fc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1 4978163 CSLITMOFPDOLAT-UHFFFAOYSA-N 396.878 5.414 0 50 GKAA CCOc1cc(/C=C/c2ccc3ccccc3n2)cc(Br)c1OCC 5065601 JGMRYKJBSHOUPP-PKNBQFBNSA-N 398.300 5.965 0 50 GKAA c1ccc(-c2n[nH]c([C@H]3COc4ccccc4O3)c2-c2nc3ccccc3[nH]2)cc1 5071865 NCCCIIBJJNWHHB-HXUWFJFHSA-N 394.434 5.133 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2Cl)cc1 5073946 GZLYIUFGNCCSTO-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA O=C(CCC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1)N1CCCC1 12707624 NNGYFPVTJJBUFB-UHFFFAOYSA-N 392.543 5.094 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(F)cc2)cc1 19879110 YMBRKTZNBLUYBA-IFMALSPDSA-N 396.824 5.861 0 50 GKAA CC1(C)CCc2cc(NCc3ccccc3OCc3ccccc3F)ccc21 1875341046 DFMJZUCLOPSHNL-UHFFFAOYSA-N 375.487 6.241 0 50 GKAA CCN(CC)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)cc1 636863 VZIMJUVKKGFECS-CYBMUJFWSA-N 381.303 5.246 0 50 GKAA Cc1ccc(C)c(NC(=O)Oc2ccc(Br)cc2Br)c1 640823 YLEPHIHCDGAQIR-UHFFFAOYSA-N 399.082 5.439 0 50 GKAA CC[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 2087129 QKDHUDWRGGWWED-MRXNPFEDSA-N 384.892 5.025 0 50 GKAA COc1ccc(C(=O)CCSCc2c(C)c(C)c(C)c(C)c2C)cc1OC 2531709 OTNAVAWRACQIHY-UHFFFAOYSA-N 386.557 5.752 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccccc3Cl)c3ccccc3n2)cc1 2737724 FOEKTAMXJUPLIR-UHFFFAOYSA-N 386.882 6.370 0 50 GKAA CCCOc1cccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c1 2758945 CXQVJLNTZBJAJT-UHFFFAOYSA-N 386.451 5.214 0 50 GKAA CCSc1ccccc1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 2857133 USMBOBZKFJMWFK-UHFFFAOYSA-N 395.911 5.935 0 50 GKAA CC[C@H](C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 2858174 PHRNOEKJAXLGGQ-INIZCTEOSA-N 392.455 5.063 0 50 GKAA Cc1cc(OC[C@@H](O)CN(C2CCCCC2)C2CCCCC2)ccc1C(C)C 2993206 UNDMHWWTMLFFFS-QHCPKHFHSA-N 387.608 5.826 0 50 GKAA C[C@H](NC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 4749603 YDJDHMMHLUUGTB-KSFYIVLOSA-N 391.492 5.126 0 50 GKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2n1cnc2ccccc21 6718442 PAFKTGFSEFKSQG-PAASFTFBSA-N 388.555 5.811 0 50 GKAA biogenic,investigational Cc1c([C@H](C)NCc2ccc(Cl)c(F)c2)cnn1-c1ccc(F)cc1F 12748027 HHXFQRGUPMBEHS-NSHDSACASA-N 379.813 5.102 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3C2CCCCC2)cc1 13616489 JYOSOPUDSFTYRY-GMAHTHKFSA-N 380.919 6.098 0 50 GKAA O=C(Nc1ccccc1)/C(Cl)=C(Cl)/C(Cl)=C(\Cl)Br 34889723 OZKDIWHLPXMWTN-FIFLTTCUSA-N 389.891 5.356 0 50 GKAA C[C@@H](c1ccccc1)n1c(NC(=O)c2nc(Cl)cs2)nc2ccccc21 225721592 JXAMZPOEGUPZEH-LBPRGKRZSA-N 382.876 5.008 0 50 GKAA Cc1c([C@@H](C)NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)cnn1C(C)C 252523197 CAXLEUOBLTXRFX-MRXNPFEDSA-N 394.494 5.015 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 752919 XDLIVIAVDFGVTL-UHFFFAOYSA-N 391.833 5.584 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCCc2ccccc21 854722 SAUNPZCNPGMKFS-UHFFFAOYSA-N 387.266 5.550 0 50 GKAA CCOc1ccccc1[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)Nc2ncnn21 1131535 YOHOXIAXOLRZCY-SJORKVTESA-N 389.286 5.130 0 50 GKAA CC(C)(C)c1cc(Cl)c(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2)c1 1179646 OTQXNMUCGUWDHW-UHFFFAOYSA-N 397.327 5.123 0 50 GKAA Cc1ccccc1-c1nc2cc(NC(=O)COc3ccc(Cl)cc3)ccc2o1 1186644 HODXQYJDAMQVCQ-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CCc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4C)c3)nc2c1 1216314 JEQSGSTXCFJNPO-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA Cc1cccc(-c2ccc(OC(=O)c3ccc(Br)cc3)c(C)c2)c1 1858377 JIGUSOGZGVSABE-UHFFFAOYSA-N 381.269 5.952 0 50 GKAA COc1ccccc1C(=O)Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1 2197911 YANJEGNBLQADSU-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA Cc1ccc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)cc1 2796466 BJMNGJFIYAHDEE-UHFFFAOYSA-N 387.405 5.128 0 50 GKAA Cc1ccc(S(=O)(=O)c2nc(SCc3ccccc3)sc2Cl)cc1 2823388 QPQFHUYLOVUNOG-UHFFFAOYSA-N 395.958 5.230 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@@H](c2ccccc2)C1(Cl)Cl 2947997 YEHMDYLWDRNRGB-ZIAGYGMSSA-N 375.082 5.519 0 50 GKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)[C@@H](C)c1cccs1 12469763 ZNCJBTHXFAJLBG-LBPRGKRZSA-N 380.435 5.923 0 50 GKAA CSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)c1 13331525 XNCNCSOZONNYAB-UHFFFAOYSA-N 380.517 5.223 0 50 GKAA Cc1[nH]c2ccccc2c1C1N(Cc2ccccc2)CCN1Cc1ccccc1 19324569 DKQDKXZQSKUCBV-UHFFFAOYSA-N 381.523 5.493 0 50 GKAA COc1cc(C)c(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)cc1C 55568619 FAZGMECYPXIZOT-UHFFFAOYSA-N 395.524 5.141 0 50 GKAA NC(=O)c1ccc(Cl)c(NC(=O)c2ccc(-c3cccc(Cl)c3)s2)c1 110928341 DYSIDYIOJSPYRZ-UHFFFAOYSA-N 391.279 5.073 0 50 GKAA C[C@H](CC(=O)c1ccccc1F)C(=O)N1Cc2ccccc2-c2ccccc2C1 463630515 RPCRCIPXNZGCSX-QGZVFWFLSA-N 387.454 5.244 0 50 GKAA CO[C@@H]1CCC[C@]12CCCN(C(=O)Nc1ccc(Oc3ccccc3)cc1)C2 1704336731 MDVCALMGHOOINO-FYYLOGMGSA-N 380.488 5.292 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N3CCCCCC3)cc(-c3ccccn3)nc12 1073471 MJKARJNFQWEWPD-UHFFFAOYSA-N 379.891 5.275 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(C)C)cc1Br 1118359 QZWDXKYGEAIOLO-UHFFFAOYSA-N 396.712 5.552 0 50 GKAA S=C(NCc1ccc(Cl)cc1)Nc1ccc(OCc2ccccc2)cc1 1121158 PCANICKDBAKDGD-UHFFFAOYSA-N 382.916 5.406 0 50 GKAA CCOc1ccc(C(=O)Nc2c(C)cc(Br)cc2C)cc1Cl 1156842 ILVRJACEXHPVNL-UHFFFAOYSA-N 382.685 5.370 0 50 GKAA Cc1cccc(NC(=O)CCCCCCCC(=O)Nc2cccc(C)c2C)c1C 2551960 IIADCGDCSWQVHD-UHFFFAOYSA-N 394.559 6.228 0 50 GKAA O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1ccccc1Cl 2957590 AZRWDQLCOIVLLD-UHFFFAOYSA-N 390.895 6.383 0 50 GKAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(Cl)cc1)C2 4912166 UPDRCYMJUONCCQ-MRXNPFEDSA-N 387.907 5.482 0 50 GKAA Cc1ccc(O)c([C@H](CC(=O)NCc2ccccc2Cl)c2ccccc2)c1 5059485 BPOKFAKORYVHMA-LJQANCHMSA-N 379.887 5.192 0 50 GKAA Cc1c([C@H](C)NCc2cccc(OC3CCCC3)c2)cnn1-c1cccc(F)c1 12709355 BQVOHRUWRJGUIN-KRWDZBQOSA-N 393.506 5.492 0 50 GKAA Cc1ccc(Cn2ccc(NC(=S)Nc3cc(Cl)cc(Cl)c3)n2)cc1 13330794 HOSCMOVIFUOZEL-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1ccc2cc(CNCCc3cccc(F)c3)c(-c3ccsc3)nc2c1 14993201 LXZLOROTRYIFRT-UHFFFAOYSA-N 392.499 5.443 0 50 GKAA Clc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c1 15077055 RTLQLTJRPOQCBA-HSZRJFAPSA-N 390.918 5.056 0 50 GKAA C=CC[C@H]1CC=C[C@H](C)N1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C 207985189 QCAYUTYWIQWABM-ZFWWWQNUSA-N 386.879 5.127 0 50 GKAA CC(C)[C@@H](C)/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 1501007356 OILXMJHPFNGGTO-DAVGORORSA-N 398.675 7.411 0 50 GKAA O=C(CSc1nc2ccccc2[nH]1)N1c2ccccc2CCc2ccccc21 869162 NXYXXPURQYJOQC-UHFFFAOYSA-N 385.492 5.119 0 50 GKAA COc1ccc([C@H](C)NC(=O)c2cc(-c3ccccn3)nc3c(C)cccc23)cc1 1073585 GJZAEIZPIUVOOQ-KRWDZBQOSA-N 397.478 5.105 0 50 GKAA COc1c(C)cccc1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1 1079393 KAYSUZYVTASSSP-UHFFFAOYSA-N 392.421 5.265 0 50 GKAA COc1cc(C(=O)Nc2cc(C)cc(C)c2)ccc1OCc1ccc(Cl)cc1 1154833 VFIOBHRPMZOITD-UHFFFAOYSA-N 395.886 5.797 0 50 GKAA COc1ccc(CN(CC[C@@H](Cc2ccccc2)c2ccco2)C(C)=O)cc1 1161909 AIFUSGRWVHLYES-QFIPXVFZSA-N 377.484 5.053 0 50 GKAA biogenic O=C(c1ccco1)N(c1ccccc1)[C@@H](Cc1ccccc1)c1ccc(F)cc1 1199622 VBDGFJOCULXQGB-QHCPKHFHSA-N 385.438 6.050 0 50 GKAA CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1 3976476 YZQLWPMZQVHJED-UHFFFAOYSA-N 389.605 6.677 0 50 GKAA biogenic,investigational O=C(c1ccccc1)c1ccc2oc3ccc(C(=O)c4ccccc4)cc3c2c1 4798874 YAZQXWYAUSXNJG-UHFFFAOYSA-N 376.411 6.048 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4854131 GUXKWUHIEXWOEM-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA COc1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)O2)cc1 5051646 ZBUDZWZSXNSUKI-NHCUHLMSSA-N 396.284 5.688 0 50 GKAA CCCCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCCCC)cc2)cc1 5502900 VJJNHVSSVNIFPK-UHFFFAOYSA-N 398.499 6.173 0 50 GKAA O=C(c1cccc(Cl)c1)[C@H]1CCCN(C(=O)Nc2cccc(Cl)c2)C1 15076941 HYANDCPOYVYJLU-AWEZNQCLSA-N 377.271 5.120 0 50 GKAA CCC[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(OC)c(OC)c3)=NN12 19879718 IDZWPEFKFRCPQU-DYESRHJHSA-N 386.879 5.027 0 50 GKAA CC(C)(C)[C@@H](/C=C/c1ccc(Cl)cc1Cl)NC(=O)C1(O)CCCCC1 22203816 LEZKMTSHASDRIK-SYJIQKIWSA-N 384.347 5.233 0 50 GKAA CCCOc1cc(Cl)c(CN[C@H](C)c2nc3ccccc3[nH]2)cc1OCC 55402492 RHKYQGOLSBRNRJ-CQSZACIVSA-N 387.911 5.255 0 50 GKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@H](c4ccccc4)CC3)cn2)cc1 71439471 FRYCUUBBDNHBLX-FQEVSTJZSA-N 386.495 5.167 0 50 GKAA CN1CCC[C@@H](COC(=O)c2ccccc2F)[C@H]1c1ccc(C(F)(F)F)cc1 252676312 WSPOOGDTPZVEJW-HNAYVOBHSA-N 395.396 5.084 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)N[C@H](c1ccccc1)c1cccc(O)n1 1875340222 QRNVARUAVFJGIE-GOSISDBHSA-N 388.254 5.005 0 50 GKAA Cc1occc1C(=O)Nc1sc2c(c1C(N)=O)CCCCCCCCCC2 672786 RYDXECAQZWEMAB-UHFFFAOYSA-N 388.533 5.220 0 50 GKAA CCOc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 853554 PAJDPNCWQXORGU-UHFFFAOYSA-N 398.462 5.561 0 50 GKAA O=C(NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1Cl 955203 LKHLUSLWLKEGIM-UHFFFAOYSA-N 394.927 5.057 0 50 GKAA Cc1c(Br)ccc(NC(=O)CSc2ccc(Cl)cc2)c1C 1141813 AHYBTMPXLFOBHM-UHFFFAOYSA-N 384.726 5.450 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 1773668 ZDGGVUJTYRCSTO-UHFFFAOYSA-N 392.204 5.810 0 50 GKAA COc1ccccc1-c1coc2cc(OCc3cc(C)ccc3C)ccc2c1=O 1829572 GMQNRONXCHLPAL-UHFFFAOYSA-N 386.447 5.664 0 50 GKAA biogenic S=c1sc2ccccc2n1CN(c1ccccc1)c1cccc2ccccc12 2160224 UMLUAALHTPIBEM-UHFFFAOYSA-N 398.556 7.381 0 50 GKAA CC[C@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1ccccc1 2828396 YMGFFYPQMCECAG-FQEVSTJZSA-N 386.520 6.404 0 50 GKAA CCOc1ccc(OCCOCCOc2c(C)cc(Cl)cc2Cl)cc1 2984838 QWDXGWKUSXPLGJ-UHFFFAOYSA-N 385.287 5.175 0 50 GKAA CCOc1cc(CNCc2cccnc2)cc(Cl)c1OCc1cccs1 4168205 QGJYVFKRKHGRFZ-UHFFFAOYSA-N 388.920 5.064 0 50 GKAA O=C(Nc1ncc(Cc2ccccc2)s1)c1ccc(-c2ccccc2F)o1 4820531 DAKHHLOCYBJTPG-UHFFFAOYSA-N 378.428 5.385 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@H](OCc2ccccc2)C1 11816449 UNEKXDXLJXPBJW-IBGZPJMESA-N 396.918 5.485 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccc(C)o3)C[C@@H]21 169708226 DJRYYGGWJYLRST-AVRDEDQJSA-N 394.858 5.492 0 50 GKAA COc1cccc2c1O[C@@H](C1CCCCC1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 216139466 PXNUSHKVIZZUSE-REWPJTCUSA-N 396.918 5.799 0 50 GKAA CSc1ccc2c(C)cc(NC[C@@H](c3cccnc3)N3CCCCC3)nc2c1 1704297820 XMQVSWWYIBGHTF-QFIPXVFZSA-N 392.572 5.299 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4F)ccc3o2)cc1Cl 1167802 HZUCPFWHUMRDMD-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N3C[C@@H](C)C[C@H](C)C3)cc(-c3ccccn3)nc12 1460612 XOHWSZBHBVTZGG-GJZGRUSLSA-N 393.918 5.377 0 50 GKAA CC(C)Oc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 1775688 IAMXNBYXCQORMW-UHFFFAOYSA-N 382.287 5.578 0 50 GKAA Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3)c12 2139031 YGYCVCALMWOWEL-UHFFFAOYSA-N 380.399 5.746 0 50 GKAA biogenic COc1cccc(OC)c1OCCCOc1cccc(Oc2ccccc2)c1 2983586 KILAPQWDYGTGGE-UHFFFAOYSA-N 380.440 5.344 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2coc4ccccc4c2=O)[C@H]3CCC1 5032476 KOPVOBSLBCDNRF-QHCPKHFHSA-N 398.506 5.339 0 50 GKAA Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(OCc2ccccc2)CC1 11934163 XZXXJNUDZGSWQG-UHFFFAOYSA-N 396.918 5.485 0 50 GKAA O=c1oc2ccc(Cc3ccccc3Cl)cc2cc1-c1nc2ccccc2[nH]1 13281915 VTDYRVKWQOOQHT-UHFFFAOYSA-N 386.838 5.581 0 50 GKAA Cc1ccc([C@]23C[C@H](C)Sc4ccccc4N2C(=O)[C@H]3c2ccccc2)cc1 229963284 HBDPEZFBCAFRLQ-UODBTFMRSA-N 385.532 5.905 0 50 GKAA CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)c3ccc(Cl)cc3n2)cc1 252536615 IYUVBWZLMUGSDX-UHFFFAOYSA-N 388.858 5.652 0 50 GKAA CCO[C@H](c1ccc2c(c1)CN(C(=O)[C@H]1CC=CCC1)CCO2)C1CCCCC1 299775751 IRGUMWWMZOXVSI-RDPSFJRHSA-N 397.559 5.422 0 50 GKAA CC(C)Oc1ccc(CCC(=O)N[C@@H]2CCCc3c2[nH]c2ccccc32)cc1 409414571 MWCWDWOMNGLMBW-JOCHJYFZSA-N 376.500 5.082 0 50 GKAA Cc1cnnc(-c2ccc(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)cc2)c1C 2356147593 DINQRFHUXURXRC-UHFFFAOYSA-N 399.416 5.051 0 50 GKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccccc2-c2ccccc2)s1 1121671 HNLKZYLBIUMXTR-UHFFFAOYSA-N 396.537 5.573 0 50 GKAA COc1cccc(-c2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)c1 1179331 DFCFRGZBYGLWMB-UHFFFAOYSA-N 382.489 5.155 0 50 GKAA O=C(Oc1ccc(Cl)cc1)[C@@H]1CCC[C@@H](C(=O)Oc2ccc(Cl)cc2)C1 1193826 LKGSNOLDPWBKGZ-ZIAGYGMSSA-N 393.266 5.311 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 1200156 JMNTWLYVFGWWEE-UHFFFAOYSA-N 398.702 6.414 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[C@@H](C)C2 1226020 BPLDNRJHSMFTPT-SECBINFHSA-N 383.922 5.017 0 50 GKAA O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCCCC1 2738956 WNUITWGMWAOIPF-UHFFFAOYSA-N 385.294 5.835 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)COc1ccc(Br)cc1Cl 2874030 ZWWGANQRTWUQTK-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 2935076 PTVNDWOWPNNKCP-UHFFFAOYSA-N 386.451 5.926 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 2970122 UDJBSAPBXSQERX-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA COc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 4659547 SQXYIBJGIXJCLK-NTCAYCPXSA-N 388.854 5.218 0 50 GKAA O=c1c2cc(Cc3ccccc3)sc2[nH]c(=S)n1CCC1=CCCCC1 5888449 IBEBGLPLIUYDSF-UHFFFAOYSA-N 382.554 5.602 0 50 GKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cccs2)C1 11813964 AULYLHNSIAOXBE-SFHVURJKSA-N 391.492 5.276 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 12311674 LSWZBKGKVWBYMK-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA COc1ccc(C(=O)NCC23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1 18192128 OELLBUXSDFHVMT-ADXLDGDMSA-N 389.539 5.272 0 50 GKAA CSc1ccc(CN(Cc2ccc3cc(NC(C)=O)ccc3n2)C2CC2)cc1 55327321 XLBRNHSBIGEZFT-UHFFFAOYSA-N 391.540 5.080 0 50 GKAA O=C(c1cc(-c2ccc(F)cc2)n[nH]1)N1CCCCC[C@H]1c1cccc(F)c1 91563503 XNNCVXHTEALJRH-NRFANRHFSA-N 381.426 5.112 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@@]21C 95092789 QNTASHOAVRSLMD-PLNKZUJYSA-N 399.663 7.858 0 50 GKAA CCc1cc(C)cc(CC)c1NC(=O)[C@@H](C)Cc1ccc(Br)cc1 2325853512 RSBALOHMVYSNLF-HNNXBMFYSA-N 388.349 5.700 0 50 GKAA O=C(NCCCCc1ccc(F)c(F)c1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866421 KHKOPMNMYHSHQR-SAABIXHNSA-N 392.877 5.186 0 50 GKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1)c1ccccc1 1144722 IPDOFOOVBJWONR-UHFFFAOYSA-N 389.455 5.048 0 50 GKAA COc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)cc1 1161291 AQSCBQDPSMNSPT-UHFFFAOYSA-N 379.268 5.378 0 50 GKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2sccc2C)CC1 2828223 FXTZFNUTQSKHMS-UHFFFAOYSA-N 384.589 5.097 0 50 GKAA CCN(CC)c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1 2897103 RIZMXDDYOKBBEZ-UHFFFAOYSA-N 378.519 6.929 0 50 GKAA O=C(C[C@H](CC(=O)c1nc2ccccc2s1)c1ccccc1)c1ccccc1 5489139 TYHBVFYRJLCJCZ-LJQANCHMSA-N 385.488 5.926 0 50 GKAA CCOC(=O)c1c(NC(=S)N2[C@H](C)CCC[C@H]2C)sc2c1CCCCC2 5979982 IPZTYZCJZSTMQT-ZIAGYGMSSA-N 394.606 5.153 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](C1CCCCC1)O2 6048362 SWGGVOQIXZZHIK-VWNXMTODSA-N 376.500 5.535 0 50 GKAA Cc1noc(C)c1COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1 20617664 ZRMKHYLEDADXCM-UHFFFAOYSA-N 391.254 5.430 0 50 GKAA C[C@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@H]1C 254700461 GSDPJKQTOQPSIY-YRPNKDGESA-N 396.572 5.157 0 50 GKAA Cc1cc(Br)cc(C)c1CN(CC(C)C)c1ccccc1Cl 2325817713 PNZQNFPGSJTQBD-UHFFFAOYSA-N 380.757 6.382 0 50 GKAA Cc1cc(C)cc(NC(=O)COc2ccc3ccccc3c2Br)c1 671258 SQYHBMDGGGLPMW-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA COc1ccc(NC(=O)c2cc(Cl)c(OCc3ccccc3)c(OC)c2)cc1 1071762 BRTBUFOJXPDGIM-UHFFFAOYSA-N 397.858 5.189 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)c(C)c1 1154761 DHCDHVWOVBTPCC-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Cc1cc2nc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)oc2cc1C 1170239 PFRWEIZYVJJEOY-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA CC(=O)c1cccc(N2COc3ccc4cc(Br)ccc4c3C2)c1 1175959 MYITYRGXWLGFQH-UHFFFAOYSA-N 382.257 5.161 0 50 GKAA CCc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3O)nc2c1 1207861 ZNWSYLZIDKCAFJ-UHFFFAOYSA-N 398.418 5.761 0 50 GKAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccccc1Cl)C2 1425713 WLKXZPJOCMSQQO-OAHLLOKOSA-N 387.907 5.482 0 50 GKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccccc3OC)s2)c1 2297082 QAMMEGIMVPQMEF-UHFFFAOYSA-N 398.488 5.037 0 50 GKAA COc1ccc(O[C@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 2849466 LAWKNTKWSKIZNE-CQSZACIVSA-N 391.423 5.009 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Nc3ccccc3Br)n2)cc1 2859516 LLSNUKBOBMVBCD-UHFFFAOYSA-N 388.290 5.275 0 50 GKAA CCCCc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 2876189 ZPFQOTOYOPIEOF-UHFFFAOYSA-N 388.496 5.348 0 50 GKAA O=S(=O)(NCC12CC3CC(CC(C3)C1)C2)c1ccc(C2CCCCC2)cc1 4594585 KTZXAXVCQQULFP-UHFFFAOYSA-N 387.589 5.229 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2ccccc2C(F)(F)F)cc1 4867570 LOAFOBQHRBHJCI-UHFFFAOYSA-N 387.357 5.759 0 50 GKAA O=C(NC[C@H](O)c1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 5090982 KOFUFQHRULXDRK-NRFANRHFSA-N 397.927 5.096 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(CNCc3ccccc3)CCC[C@@]21C 6365196 CBLMOOKPRRHEJH-PVHODMMVSA-N 375.600 6.610 0 50 GKAA COc1cc(-c2cccnc2)cc2c1OCCN(CC[C@@H](C)c1ccc(C)o1)C2 11785616 HSKJKEVYUWMKKH-QGZVFWFLSA-N 392.499 5.047 0 50 GKAA Cc1cc(F)ccc1NC(=O)CC[C@H]1CCCN(CCCc2ccccc2)C1 14959172 OEPBULLRAAFDIX-OAQYLSRUSA-N 382.523 5.198 0 50 GKAA COc1ccc([C@@H]2CCCN2C(=O)c2c(-c3ccccc3Cl)noc2C)cc1 36620448 HYMJIGAFGMYNRV-IBGZPJMESA-N 396.874 5.289 0 50 GKAA CC(=O)c1cc(CN2CCC[C@H](CCc3ccccc3C(F)(F)F)C2)n(C)c1 71681356 UMUHCQIZFLPQLS-QGZVFWFLSA-N 392.465 5.091 0 50 GKAA Cc1ccccc1C(=O)Nc1ccc(Cl)cc1-c1nc2ccccc2nc1O 170620212 NQTPFOCKBPNHDK-UHFFFAOYSA-N 389.842 5.217 0 50 GKAA c1ccc(S[C@@H]2[C@H]3CC[C@H]4[C@H](Sc5ccccc5)[C@H]5CC[C@@H]2[C@@H]5[C@H]34)cc1 257359111 YMRRKFFMOFJVIH-DBBOANBKSA-N 378.606 6.620 0 50 GKAA C[C@@H](N[C@@H]1CCSC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 584904360 DEVFWHKOGTUAHO-KPLCWDIMSA-N 376.009 5.662 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)ccc1Cl 1218925 MFCMXFSPVFHGQB-UHFFFAOYSA-N 379.468 5.662 0 50 GKAA Nc1c(C(=O)c2ccccc2)sc2nc(C(F)F)cc(-c3ccccc3)c12 2760055 YHQGSPVYSPEOOE-UHFFFAOYSA-N 380.419 5.714 0 50 GKAA Cc1ccc(NC(=O)COc2ccccc2CNC(C)(C)CC(C)(C)C)cc1 2882048 NSDDMMIRCSQFOH-UHFFFAOYSA-N 382.548 5.317 0 50 GKAA Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 13961014 ZLGRJWGSHHPLHO-UHFFFAOYSA-N 383.320 5.133 0 50 GKAA Cc1ccccc1[C@@H]1C(CN2CCOCC2)=C(c2ccccc2)Oc2ccccc21 19720873 VMBFBNLJKLPKBG-SANMLTNESA-N 397.518 5.263 0 50 GKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1nccs1 20208265 JHXFNZPDVMOMHV-HSZRJFAPSA-N 389.524 5.171 0 50 GKAA S=C1NC(C23CC4CC(CC(C4)C2)C3)=C[C@H](c2ccc(Cl)cc2Cl)N1 50097617 XDYJTOAEOCFCDO-SUZAXQQNSA-N 393.383 5.613 0 50 GKAA CCOC(=O)c1ccc2c(c1)C(C)(C)C[C@@H](c1cccc(Br)c1)N2 168766631 SFIFXZBEPPKTSW-SFHVURJKSA-N 388.305 5.460 0 50 GKAA COC1=CC2=CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257347438 HZGAVSXFQLVPQO-ODCKSUFYSA-N 398.675 8.168 0 50 GKAA Brc1ccc(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)cc1 1542033367 VHVODYQZHAXWJE-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1ncc(-c2ccccc2)o1 2325852348 AQEYKNXBWGMFJC-UHFFFAOYSA-N 383.403 5.527 0 50 GKAA O=C(Cc1ccc2oc3ccccc3c2c1)OCc1csc(-c2ccccc2)n1 2325852386 CNNADXXPFVSJDC-UHFFFAOYSA-N 399.471 5.995 0 50 GKAA COc1ccc(-c2ccc(C(=O)N(C)Cc3ccc(C)c(F)c3)c(OC)c2)cc1 2325900107 KZMWOCAKFDMHJM-UHFFFAOYSA-N 393.458 5.091 0 50 GKAA COc1ccccc1CNC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12 695905 UZTBXGJWINPATP-UHFFFAOYSA-N 396.490 5.457 0 50 GKAA CCCC(=O)Oc1ccc([C@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OC 804890 RNRXSUIBDROTTO-GOSISDBHSA-N 389.451 5.028 0 50 GKAA O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccc(Cl)cc1Cl 1140588 LDCNEQNGWQIBNZ-UHFFFAOYSA-N 395.336 5.848 0 50 GKAA Cc1cccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 1171301 QVUUANCYPRWVIJ-UHFFFAOYSA-N 396.899 5.568 0 50 GKAA O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3cccc4ccccc34)[nH]2)cc1 2896665 MGYIQSXGMXWYRG-UHFFFAOYSA-N 390.442 6.262 0 50 GKAA O=C(/C=C/c1ccc(OCCCF)cc1)NCc1ccc(Cl)c(Cl)c1 4085294 WDNKTQFPWGJRGF-WEVVVXLNSA-N 382.262 5.061 0 50 GKAA Cc1c(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc2n1C 4785259 LNZPGXVNWFWCOA-WUKNDPDISA-N 391.474 5.356 0 50 GKAA Cc1cccc(NC(=O)/C(=C\c2ccccc2Cl)NC(=O)c2ccccc2)c1 5008700 VHULADYYJXNNGY-RCCKNPSSSA-N 390.870 5.058 0 50 GKAA CCn1c(SCc2cccc(F)c2)nnc1-c1ccc(Cl)c(Cl)c1 13325524 WRDKHTAVBHTQKP-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA COCCC(=O)N(c1nc(-c2ccc(C)cc2)cs1)c1cc(C)ccc1C 171256951 NBAPRQWMCCFGQM-UHFFFAOYSA-N 380.513 5.437 0 50 GKAA CCc1ccc(Nc2nnc(-c3nc(-c4ccc(C)cc4)oc3N)s2)cc1 1857799088 NJJYAQPXSYENCS-UHFFFAOYSA-N 377.473 5.057 0 50 GKAA Cc1ccc(-n2nccc2-c2cc(Cl)cc(C)c2OC2CCNCC2)c(C)c1 1875330283 WESKYXIASKXYSJ-UHFFFAOYSA-N 395.934 5.249 0 50 GKAA CCCCCOCc1nc([C@H](Oc2ccc(Br)cc2)C(C)C)no1 1875331861 XFBVJSHVMIXOIG-QGZVFWFLSA-N 397.313 5.315 0 50 GKAA O=c1c2c(-c3ccc(Cl)cc3)csc2[nH]c(=S)n1Cc1ccccc1 723936 ILKYRSSTSHMXTC-UHFFFAOYSA-N 384.913 5.489 0 50 GKAA CC(C)Oc1ccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)cc1 1065799 GKOUZTQPLDTYQB-UHFFFAOYSA-N 389.451 5.332 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(Cl)cc2Cl)on1 1126432 JNNNCFHOHAJSAT-UHFFFAOYSA-N 397.645 5.563 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=O)c1csc2c1CC[C@@H](C(C)(C)C)C2 2755039 MHZPZIDDJAOXMP-MRXNPFEDSA-N 399.600 6.458 0 50 GKAA Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1 2843560 PDMZODFJQNQTDN-UHFFFAOYSA-N 390.914 5.278 0 50 GKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2985949 WOFDRSDKCRRPST-VIFPVBQESA-N 394.245 6.132 0 50 GKAA Cc1ccc([C@H](CCNCc2ccc3c(c2)OCO3)[C@H]2CCOC(C)(C)C2)cc1 2999346 SITWCUIJMOZYAD-VXKWHMMOSA-N 395.543 5.192 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1ccc2ccccc2c1 4438210 JFELLCRPGPUKPI-JQIJEIRASA-N 392.433 5.848 0 50 GKAA CCOc1ccc(Br)cc1[C@@H]1CC(=O)Nc2c1ccc1ccccc21 4911670 NMZCJEMDTBWKKK-QGZVFWFLSA-N 396.284 5.475 0 50 GKAA CCOc1cc(/C=C/c2ccc3cccc(OC)c3n2)cc(Cl)c1OC(C)=O 4998310 ALBQVELOOQQYJX-CSKARUKUSA-N 397.858 5.391 0 50 GKAA Cc1cc(Br)c(NC(=O)CSc2cccc(Cl)c2)cc1C 5013860 ASWQSDWJDVFEIZ-UHFFFAOYSA-N 384.726 5.450 0 50 GKAA CSc1ccccc1C(=O)[C@@H]1CCCN(C(=O)Nc2ccc(C)c(C)c2)C1 11873417 GKNPJXDNMNLIJL-QGZVFWFLSA-N 382.529 5.152 0 50 GKAA Cc1nc(NCc2ccsc2)sc1-c1ccn(Cc2ccc(F)cc2)n1 14882682 FIBCZIGKZFREHD-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4)c3n2)c1 20615060 JOQUPFOJEQBDMY-UHFFFAOYSA-N 379.410 5.401 0 50 GKAA C[C@@H]1C[C@H](N2CSC(=S)N([C@@H]3C[C@H](C)CC(C)(C)C3)C2)CC(C)(C)C1 36378954 ODNFMXWLLCNLGE-VSZNYVQBSA-N 382.683 5.967 0 50 GKAA O=C(c1c[nH]nc1C1CCCCC1)N(Cc1c(F)cccc1Cl)C1CC1 91876744 MWLHHXCXNLVJFK-UHFFFAOYSA-N 375.875 5.055 0 50 GKAA COC(=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 248213123 FELXMWLVJDZDPZ-RQQMGDSSSA-N 388.592 5.804 0 50 GKAA Cc1nc([C@H](C)N(C)C(=O)c2cccc(NCc3cccs3)c2)c(C)s1 1506430114 XCUWSCSRISNWDV-ZDUSSCGKSA-N 385.558 5.267 0 50 GKAA CC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21 825997 JTPBHSOTKJMPKR-KOSHJBKYSA-N 384.479 5.220 0 50 GKAA CCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1c(OC(C)=O)ccc2ccccc12 1197052 YAODJCCQMKNRCT-QHCPKHFHSA-N 395.886 5.424 0 50 GKAA CCc1cc(C(=O)OC)c(NC(=O)c2sc3cc(F)ccc3c2Cl)s1 1218773 YMGGCJUOCWEWDM-UHFFFAOYSA-N 397.880 5.357 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1)Nc1ccc(OCc2ccccc2)cc1 1773592 KYFNSYQWSATMPQ-UHFFFAOYSA-N 395.886 5.717 0 50 GKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccc(F)cc3)s2)c1 2227438 CAXBDFDWAQFYRZ-UHFFFAOYSA-N 386.452 5.167 0 50 GKAA Cc1ccccc1CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1 2368807 KHRLIRGWWBCFOR-UHFFFAOYSA-N 392.911 5.640 0 50 GKAA c1ccc2sc(SCCCCSc3nc4ccccc4s3)nc2c1 2472258 IBGOKHZTPKJQAH-UHFFFAOYSA-N 388.608 6.571 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1 2779970 WGBUIZDKMVVUJO-AWEZNQCLSA-N 380.315 6.305 0 50 GKAA CCCOc1c(Cl)cc(C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl 2856004 LXVMNCXIVIIZJF-UHFFFAOYSA-N 393.097 6.341 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)cc1 2859344 INGADGWNLZIVCE-UHFFFAOYSA-N 378.284 5.819 0 50 GKAA CC(C)(C)C(=O)N(CCN(C(=O)C(C)(C)C)c1ccccc1)c1ccccc1 2887541 OJBYVULAYZOJSQ-UHFFFAOYSA-N 380.532 5.145 0 50 GKAA Cc1c(OCc2cccc(Br)c2)ccc2c3c(c(=O)oc12)CCCC3 2995785 YEVBSCGLLABLTJ-UHFFFAOYSA-N 399.284 5.322 0 50 GKAA Oc1ccc([C@]23CCCC[C@@H]2C2(CCCCC2)c2ccc(O)cc2O3)c(O)c1 3009589 OHUKSGHHFLUFPB-ISKFKSNPSA-N 380.484 5.483 0 50 GKAA CCn1c(CCc2ccccc2)nnc1SCc1c(F)cccc1Cl 13325586 GSGBCAHXSHMTDI-UHFFFAOYSA-N 375.900 5.168 0 50 GKAA c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1 34466596 VXKVZTGWNITVPY-UHFFFAOYSA-N 397.521 8.490 0 50 GKAA in-vitro CCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@H]21 36434727 UBBRXVRQZJSDAK-ZYOGOOCNSA-N 380.484 5.127 0 50 GKAA endogenous,in-man CC(C)CCC[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 257357949 QYIXCDOBOSTCEI-BRKVWLPFSA-N 388.680 7.469 0 50 GKAA CCCOc1ccc(S(=O)(=O)NC(C)(C)CC(C)(C)C)c2ccccc12 1875322704 BXTKLDINLSREKZ-UHFFFAOYSA-N 377.550 5.122 0 50 GKAA Cn1cc(CCNc2ccnc3cc(OC(F)(F)F)ccc23)c2ccccc21 2325762221 WSYILMCIMVXLAB-UHFFFAOYSA-N 385.389 5.280 0 50 GKAA Cc1cc(OCC(=O)c2ccc3ccccc3c2)c2c3c(c(=O)oc2c1)CCC3 622104 OEDGJPIQWQFICO-UHFFFAOYSA-N 384.431 5.005 0 50 GKAA O=C(CSc1ccccn1)N1c2ccccc2Sc2ccc(Cl)cc21 1010274 JEOVRNCXMZTFFT-UHFFFAOYSA-N 384.913 5.657 0 50 GKAA CC[C@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1)c1ccccc1 1056899 PIRXHBCQGYIKLO-FQEVSTJZSA-N 388.467 5.080 0 50 GKAA CCOc1ccccc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 1072808 JIJQRHJFHLNPSC-UHFFFAOYSA-N 377.509 5.938 0 50 GKAA COc1ccc(OCC(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 1166949 SWZYCSHLWFCDEQ-UHFFFAOYSA-N 393.508 5.313 0 50 GKAA Cc1ccc(CSc2nnc(-c3cccc(Br)c3)o2)c(C)c1 1212462 CPHICDTXOIHTMV-UHFFFAOYSA-N 375.291 5.408 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)cc1 1299491 GBFFGCWQWSOORS-UHFFFAOYSA-N 383.373 5.423 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1 1724571 QBCQHXTVOYBNQZ-UHFFFAOYSA-N 390.526 7.000 0 50 GKAA Cc1cc(C)c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(C)c1 2093720 BFAZRYTUBNABQR-UHFFFAOYSA-N 395.955 6.810 0 50 GKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc(F)cc1 2143657 PGTRXOAABXAFRD-UHFFFAOYSA-N 397.016 5.390 0 50 GKAA CC(C)(C)c1ccc(C(=O)CSc2nnc(-c3ccccc3Cl)o2)cc1 2864381 NCGVDYQAFKELGJ-UHFFFAOYSA-N 386.904 5.663 0 50 GKAA Cc1ccc2sc(-c3ccc(NC(=O)COc4ccccc4C)cc3)nc2c1 2868463 PAIFQTSGIWFLPG-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA COc1cc(C)ccc1OCCOCCOc1cccc(Oc2ccccc2)c1 2983963 KQMJHFHIVQANEU-UHFFFAOYSA-N 394.467 5.270 0 50 GKAA O=C1OC(c2ccccc2)=N/C1=C\c1ccc(-c2ccc(Br)cc2)o1 4578289 QZODSRFPXZLOHI-ATVHPVEESA-N 394.224 5.054 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1)c1ccco1 5007514 YLKTUWSLPXIFTJ-UHFFFAOYSA-N 390.370 5.183 0 50 GKAA CC[C@@H](NC(=O)c1csc(C)c1-c1ccccc1)c1ccc(C(C)C)cc1 5674166 CTKPMXUPTCYULN-JOCHJYFZSA-N 377.553 6.728 0 50 GKAA CC(C)=CCN1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 12439635 IJKGJVVRLGHSPT-UHFFFAOYSA-N 382.479 5.235 0 50 GKAA CC(C)CCC[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 13298573 PESKGJQREUXSRR-JBHABVJXSA-N 386.664 7.677 0 50 GKAA c1ccc(CCNCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)cc1 14885541 UCJVQDPZICFFAY-UHFFFAOYSA-N 388.492 5.024 0 50 GKAA CN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)C[C@H]2[C@@H]1c1ccccc1 63111069 SPPOYKISQNMIHA-GEYYJOTKSA-N 393.534 5.245 0 50 GKAA Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1NC(=O)c1ccco1 230511213 XLMQHWNTHXXIGR-UHFFFAOYSA-N 388.345 5.111 0 50 GKAA C[C@@H](c1nc(O)c2c3c(sc2n1)C[C@H](C)CC3)N1CC[C@@H]2CCCC[C@H]2C1 253529418 DUPBYVGQDLXOTE-UGUYLWEFSA-N 385.577 5.095 0 50 GKAA CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347718 RKTOVXAWWQDSMX-TYTSHSNSSA-N 388.636 7.157 0 50 GKAA Cc1ccc(-c2cc(C(=O)OC[C@H](C)C(C)C)c3cnn(C(C)C)c3n2)cc1 1875341213 LEHJKCZRQSRVOQ-KRWDZBQOSA-N 379.504 5.437 0 50 GKAA O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1ccsc1Cl 1875343306 WSDZATUCPMLSKU-UHFFFAOYSA-N 389.267 5.246 0 50 GKAA COc1ccc(OC)c(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 1411728 ZLVSNHUBMKZNNB-UHFFFAOYSA-N 392.238 5.523 0 50 GKAA Cc1ccccc1C(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1 1770856 VDROTRIETRDLNU-UHFFFAOYSA-N 390.822 5.641 0 50 GKAA CN(C)c1ccc(C(=O)O[C@@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1851736 WQUCXRRRPFZSGN-JOCHJYFZSA-N 393.870 5.187 0 50 GKAA CCCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccoc1C 2759821 FZQKKDHZQKEAMZ-UHFFFAOYSA-N 399.468 5.144 0 50 GKAA O=C(O)c1cccc(Nc2nc(-c3ccc(Br)cc3)cs2)c1 2878735 XEIBCHXLNIPJOF-UHFFFAOYSA-N 375.247 5.014 0 50 GKAA CCCCCCOc1ccc(CN2CCN(c3ccc(Cl)cc3)CC2)cc1 4980718 FWIQIIMFTNFRGR-UHFFFAOYSA-N 386.967 5.621 0 50 GKAA O=C(Nc1ccccc1Cl)c1cccc(NC(=O)c2ccccc2Cl)c1 4989874 UXULOJRQHWWIMN-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1cnccc1CN(C)C(=O)C[C@@H](c1ccccc1)c1ccccc1Cl 15078855 USEJDICZVDZTDY-NRFANRHFSA-N 378.903 5.224 0 50 GKAA COc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1C 20777606 HQSSKEJSKVZLNF-KRWDZBQOSA-N 397.469 5.052 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c(C)o1 67756025 OGDSYYSWRILXTN-UHFFFAOYSA-N 392.528 5.276 0 50 GKAA O=C(Nc1c(F)cc(Br)cc1F)c1cnc(-c2ccccc2)s1 175252486 JAJZLMABFQMXRH-UHFFFAOYSA-N 395.228 5.103 0 50 GKAA CC(C)c1cccc(N(CCO)Cc2[nH]c3ccccc3c2Br)c1 1875358966 OTSLAVJEJRKIAS-UHFFFAOYSA-N 387.321 5.053 0 50 GKAA O=C(Cc1ccc2ccccc2c1)OCc1csc(-c2ccc(Cl)cc2)n1 2325704399 YJFZKDKOFVFGND-UHFFFAOYSA-N 393.895 5.903 0 50 GKAA C[C@H](COc1ccc(F)cc1)NC(=O)c1cc(-c2ccccc2)cc(Cl)c1O 2325866442 LBBZKVCLFMPEKG-CQSZACIVSA-N 399.849 5.049 0 50 GKAA CCOc1cc(C(=O)Nc2ccc(Cl)cc2C)cc(OCC)c1OCC 951838 RNNYKSKSFJSFGL-UHFFFAOYSA-N 377.868 5.097 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)c1cc(Br)ccc1Cl 1116148 XQVLEFWKTUEDAE-UHFFFAOYSA-N 389.076 5.325 0 50 GKAA CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(F)cc1)c1ccccc12 1125604 PPIKUEVQCTVJBC-UHFFFAOYSA-N 397.427 5.037 0 50 GKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1 1218366 SABPCPVLVLWLTR-UHFFFAOYSA-N 384.551 5.805 0 50 GKAA Cc1ccc(OCCCOc2ccc(C(=O)Nc3ccccc3Cl)cc2)cc1 1791553 ZAOORXQMSKKVDJ-UHFFFAOYSA-N 395.886 5.749 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1 2050759 BWXBSHRTJGHIMN-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)cc1 2396470 YQSVPENOVRAHKC-UHFFFAOYSA-N 384.435 5.053 0 50 GKAA Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(-c2ccccc2)o1 2546575 OANWWLPYGYMUFW-ACCUITESSA-N 382.257 5.669 0 50 GKAA COc1ccc(-c2csc(Cc3nc(-c4ccc(Cl)cc4)cs3)n2)cc1 2700420 YAJMZLXOOXYOAV-UHFFFAOYSA-N 398.940 6.186 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)C[C@H](C)c4ccccc4)cc3)sc2c1 2988343 GWQWYJGGLWITSO-KRWDZBQOSA-N 386.520 6.404 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1sc2ccccc2c1Cl 2998983 OLSGQLITJGZVPX-UHFFFAOYSA-N 390.213 6.479 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3cccnc3)cc(-c3ccccc3)nc12 6527105 XUBUWLTULZPTNA-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN(C)Cc1cccc2ncccc12 12429903 WQPCZFGLRMWOIN-UHFFFAOYSA-N 379.410 5.108 0 50 GKAA Cc1ccc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nn1 72436925 YCTQGHVSYQAUMR-UHFFFAOYSA-N 387.365 5.191 0 50 GKAA Cc1ccc([C@@H](O)c2ccccn2)cc1NCc1csc(-c2cccs2)n1 225836342 LMWRTXIFMCAQJD-HXUWFJFHSA-N 393.537 5.269 0 50 GKAA Cc1nc(-c2cccc(C(=O)N3CCCC[C@H]3c3cccnc3)c2)sc1C 299758225 PRYVGKKRWDJHHR-FQEVSTJZSA-N 377.513 5.189 0 50 GKAA Cc1ccc(OC(=O)CCc2ccccc2)c(NC(=O)CCc2ccccc2)c1 1857526905 MAPBIOOKUFPCEN-UHFFFAOYSA-N 387.479 5.105 0 50 GKAA COc1ccccc1NC(=O)c1cccc(COc2ccc3ccccc3c2)c1 1143453 RRGPKXGTFUJXGO-UHFFFAOYSA-N 383.447 5.680 0 50 GKAA COc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1 1181359 CNEBEXDOMZOOHM-UHFFFAOYSA-N 388.492 5.462 0 50 GKAA CCN(CCOC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 1588513 LRYRJIONMAKKRK-UHFFFAOYSA-N 396.274 5.096 0 50 GKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cc(Cl)ccc1Cl 2850403 MEJLVISGNDNLDE-VIFPVBQESA-N 389.076 5.162 0 50 GKAA COc1cc(C(=O)Nc2ccc(C)c(C)c2)ccc1OCc1ccc(Cl)cc1 2980899 QMOMDBHRCVDLGT-UHFFFAOYSA-N 395.886 5.797 0 50 GKAA CCCOc1ccc(-c2ccc(-c3noc(-c4ccc(OC)cc4)n3)cc2)cc1 2992185 UIALFEKNWWPVAP-UHFFFAOYSA-N 386.451 5.868 0 50 GKAA OC(CSc1c(Cl)cccc1Cl)(c1ccccc1)c1ccccc1 3128212 BXDMHWNXDHGSKW-UHFFFAOYSA-N 375.320 6.022 0 50 GKAA CCC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1cccc(C)c1 3666963 PZMULTNJAJQBLJ-ZMVDSDSOSA-N 381.519 6.257 0 50 GKAA Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)CC12CC3CC(CC(C3)C1)C2 4180054 JKFKXUBPMJGFRV-UHFFFAOYSA-N 395.522 5.232 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc1 4911303 OSLDJUQZPNPLSC-SFHVURJKSA-N 379.500 5.288 0 50 GKAA O[C@H](COc1ccc2ccccc2c1)CN(Cc1ccccc1)Cc1ccccc1 5091717 YFZMIWFKEZNJHP-SANMLTNESA-N 397.518 5.282 0 50 GKAA CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc(N3CCCC3)c(Cl)c2)cc1 952872331 PAHLAEBTWDNYGQ-UHFFFAOYSA-N 399.922 5.177 0 50 GKAA O=C(OCc1csc(-c2ccncc2)n1)c1cc2c(ccc3ccccc32)o1 2325852502 IWGLMBSMQKCWQO-UHFFFAOYSA-N 386.432 5.462 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)c2ccccc2I)cc1 834168 YXNNFYFXWHHJMO-LBPRGKRZSA-N 379.241 5.057 0 50 GKAA O=C1C[C@@H](c2ccc(F)cc2)Sc2nc(-c3cccc4ccccc34)nn21 957023 GVYPOMJEQSDSDF-SFHVURJKSA-N 375.428 5.115 0 50 GKAA Cc1ccc2nc(-c3cc(NC(=O)COc4ccccc4)ccc3Cl)oc2c1 1212251 VWHUSXNZGJYNOC-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CCOc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 2081624 RWSLCMRWOUAQNM-UHFFFAOYSA-N 396.490 6.170 0 50 GKAA CC(C)(C)C1CCC2(CC1)SCC(=O)N2c1ccc(OC(F)(F)F)cc1 2192625 JXQDSNFJVPKLHF-UHFFFAOYSA-N 387.467 5.598 0 50 GKAA Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)NC1CCCCC1 2760986 XAVLTTFGAGKOJP-UHFFFAOYSA-N 395.334 5.309 0 50 GKAA COc1cc2c(cc1NC(=S)NCc1ccc(Cl)cc1)oc1ccccc12 2852794 BKICSUXOPSWUAI-UHFFFAOYSA-N 396.899 5.735 0 50 GKAA CCCCCCNC(=S)Nc1ccc(NC(=S)NCCCCCC)cc1 5308563 QOVPUNUVDWHBMJ-UHFFFAOYSA-N 394.654 5.420 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 6257536 ARGSURHVYVGVOO-TZIWHRDSSA-N 379.822 5.116 0 50 GKAA COc1ccc(-c2csc3ncnc(Nc4cc(OC)cc(OC)c4)c23)cc1 8609199 DKGGUSRWZGULOM-UHFFFAOYSA-N 393.468 5.128 0 50 GKAA c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)c3c2CCCC3)cc1 15769657 PGNKEXOPDQQPOK-UHFFFAOYSA-N 376.523 6.235 0 50 GKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC[C@@H]1c1nccs1 19953332 MWFNCJIWRAHJSF-MRXNPFEDSA-N 393.434 5.462 0 50 GKAA CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12 20813818 RVXFERDBNJSQDX-UHFFFAOYSA-N 386.933 5.251 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SC[C@@H](O)CO 27645625 UUOPRYPOAXYNLX-HUDVFFLJSA-N 394.621 5.745 0 50 GKAA in-vitro Cc1ccc(-c2nc(CN3CCC[C@H](c4nc5ccccc5o4)C3)c(C)o2)s1 67855776 PKODVQFPDXXFOH-INIZCTEOSA-N 393.512 5.541 0 50 GKAA CC(=C(c1ccccc1)c1ccccc1)P(C1CCCCC1)C1CCCCC1 71771826 YMSBPYCREGBACF-UHFFFAOYSA-N 390.551 8.613 0 50 GKAA Cc1ccccc1CC[C@@H]1CCCN(C(=O)c2[nH]c3c(F)cccc3c2C)C1 71775930 VPLAKZCJBFEWIM-SFHVURJKSA-N 378.491 5.409 0 50 GKAA COc1ccc2cccc(CCNCCc3cccc4ccc(OC)cc34)c2c1 98204505 GZKUEBDMUQNUNI-UHFFFAOYSA-N 385.507 5.385 0 50 GKAA CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCC(=O)O 117846763 LHOMLKAJPPULBW-UHFFFAOYSA-N 384.601 7.044 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1c(C)nn(C)c1C 170175364 DHOZVDFJSZWZLJ-UHFFFAOYSA-N 399.211 5.093 0 50 GKAA CCOc1ccc(C2=NN3[C@H](c4ccc(C)cc4C)Oc4ccccc4[C@H]3C2)cc1 248379649 NMUJKKGXCAMXOY-RSXGOPAZSA-N 398.506 5.944 0 50 GKAA Cc1nc2sc(C(=O)Nc3cccc4ccccc34)c(N)c2c(C)c1Cl 718326 DSFKHEOSWNJOAY-UHFFFAOYSA-N 381.888 5.554 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 950162 MVMXTBDUXJGRAR-UHFFFAOYSA-N 383.584 6.310 0 50 GKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1cccs1 952473 CUADADFBWXBUGR-UHFFFAOYSA-N 391.901 5.559 0 50 GKAA CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Br)cc1 3180299 VXPCJYIEFQAIAC-UHFFFAOYSA-N 375.310 6.340 0 50 GKAA C[C@H]1CCCCN1c1nc(Nc2ccccc2F)nc(Oc2ccc(F)cc2)n1 4789151 BRYHROWLMMACKR-AWEZNQCLSA-N 397.429 5.065 0 50 GKAA COc1ccc(C(=O)C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 6181818 WVYRVIODPUMCBV-UHFFFAOYSA-N 380.447 5.673 0 50 GKAA COc1cc(SC)ccc1C(=O)NCCc1ccc2oc3ccccc3c2c1 6668533 AJAXPNDODZCZNC-UHFFFAOYSA-N 391.492 5.289 0 50 GKAA Cc1cccc(-c2nc(CSc3nnc(C)n3-c3ccccc3)cs2)c1 13323370 ZZKFOPGKBMCJCQ-UHFFFAOYSA-N 378.526 5.300 0 50 GKAA CC(C)c1c(C(=O)Nc2ccc(-c3cnco3)cc2)cnn1-c1ccc(F)cc1 133295065 PFHQNZFQLHUVFR-UHFFFAOYSA-N 390.418 5.042 0 50 GKAA CCCOc1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)c2c1 135871107 LXXBHNDWVOFONB-OSPHWJPCSA-N 382.548 5.026 0 50 GKAA CC(C)[Si](C(C)C)(C(C)C)n1cc(Br)c2c(Cl)ncnc21 216651642 VZOFJPQSKZVVRU-UHFFFAOYSA-N 388.813 5.871 0 50 GKAA CC(C)Oc1cc(O)ccc1NC(=O)CCc1cccc(OC2CCCC2)c1 225463156 JQETZILWPSLZDV-UHFFFAOYSA-N 383.488 5.072 0 50 GKAA CCOc1ccccc1Nc1ncc(C(=O)Nc2c(C)cccc2C(C)C)cn1 242655562 CSGMGLRBNOLKAU-UHFFFAOYSA-N 390.487 5.303 0 50 GKAA Cn1nc(CSc2ccccc2C(=O)N[C@H]2CC[C@H](C)CC2)c2ccccc21 1875336845 OCVCQDYWZUNFOT-QAQDUYKDSA-N 393.556 5.174 0 50 GKAA COc1ccc([C@H](CC(=O)N[C@H](C2CCCCC2)C2CCC2)C(F)F)cc1 1875337306 WMWVEUOONDIIHK-PZJWPPBQSA-N 379.491 5.299 0 50 GKAA CC(C)Cn1cc(C(=O)OCC2CCC(c3ccccc3)CC2)c(C(F)F)n1 1875343436 IPBHBSDSTGGDAI-UHFFFAOYSA-N 390.474 5.608 0 50 GKAA CC(C)c1cccc(C(C)C)c1NC(=S)N=c1ccn(CCC(F)(F)F)[nH]1 2325754291 QGQZKBPYNLWYDI-UHFFFAOYSA-N 398.498 5.313 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)COc1c(C)cc(Br)cc1C 955086 KBIXKQHXHHQZRN-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA O=c1c2c([nH]c(=S)n1CCc1ccccc1)-c1ccccc1CC21CCCC1 1829560 GIQPMFOAWAPEIH-UHFFFAOYSA-N 388.536 5.183 0 50 GKAA CCn1cc([C@H](C)NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C)n1 2867675 YQKXYLXAILPNTR-KRWDZBQOSA-N 398.510 5.226 0 50 GKAA O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)oc1ccccc12 4681641 SWFPGZAOTJZNSF-UHFFFAOYSA-N 390.489 5.927 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 4854134 GUXKWUHIEXWOEM-FYYLOGMGSA-N 390.870 5.591 0 50 GKAA CCCC[C@H](CC)C(=O)OCC1CCC(COC(=O)[C@@H](CC)CCCC)CC1 5822042 WZCWEBVKSPNNNN-UJKMTWAASA-N 396.612 6.312 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1F)O2 6048356 PEJJIBRLRZSBPT-UPVQGACJSA-N 388.442 5.467 0 50 GKAA Cc1ccccc1-c1nc(CN2CCC[C@@H](OCc3ccccc3)C2)c(C)o1 11879868 DETFQCIMWLTJRT-OAQYLSRUSA-N 376.500 5.140 0 50 GKAA CC(C)n1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccco1 17078159 CFGHYMWBBDABIP-UHFFFAOYSA-N 382.514 5.535 0 50 GKAA C[C@H]1CN(CCCCOc2ccc(C(C)(C)c3ccccc3)cc2)C[C@H](C)O1 20166886 CCOLCOPPEFRFIM-SFTDATJTSA-N 381.560 5.281 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3cccs3)C[C@@H]21 226208841 ZEDGRAKWRACNHT-UWJYYQICSA-N 396.899 5.652 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@@H]1CC/C2=C(\Br)CO 257348931 KBGGDQJZJSJYGG-OFBGQRACSA-N 397.397 5.031 0 50 GKAA O=C(Nc1cccc(-c2cc(F)cc3cccnc23)c1)c1ccc2c(c1)OCO2 1506395863 AMQVDAIFUPLUGI-UHFFFAOYSA-N 386.382 5.022 0 50 GKAA CC[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 1772492626 QBDHHZLEIBPNSS-GZUQHFESSA-N 386.576 5.722 0 50 GKAA COc1cc(OC)c(NC(=O)Oc2c(Cl)cccc2Cl)cc1Cl 641594 WHKVRGCNWRLCMN-UHFFFAOYSA-N 376.623 5.275 0 50 GKAA COc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1Cl 779109 ZVHCLOFGWUSHDC-UHFFFAOYSA-N 377.227 5.218 0 50 GKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)Cc2ccc(Cl)cc2)c1C 1149858 RPAJSZTVKXXHJZ-UHFFFAOYSA-N 392.886 5.390 0 50 GKAA Cc1ccc2nc(-c3cc(NC(=O)c4cccc(Cl)c4)ccc3O)oc2c1 1185785 BYJBZRXJDKCCGE-UHFFFAOYSA-N 378.815 5.415 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Br)cc1 1413979 QQHFBCMUVHNFJI-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA Cc1cccc(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(C)cc23)c1 2111458 BVNHFXHEOKHOMU-UHFFFAOYSA-N 394.518 6.894 0 50 GKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2cccc3ccccc23)cc1 2955066 NSNUDPGEKKBSIG-XMMPIXPASA-N 380.447 5.620 0 50 GKAA O=C(O)Cc1sc(Nc2ccc(Cl)cc2Cl)nc1-c1ccc(F)cc1 4690205 JTGVSBGUKWVJGN-UHFFFAOYSA-N 397.258 5.627 0 50 GKAA Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 5683792 QDQIMBMMYZDFDX-BDYUSTAISA-N 390.486 6.391 0 50 GKAA c1ccc2c(c1)O[C@@H](C1CCCCC1)N1N=C(c3ccc4ccccc4c3)C[C@H]21 25576593 QGBHNCUEROOZSZ-RSXGOPAZSA-N 382.507 6.290 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(C)cc1)O2 25582937 FOGRDVGCAFALFO-ILBGXUMGSA-N 384.479 5.636 0 50 GKAA COC(=O)c1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc1 35561739 NCIZOYSSBAAWFQ-LJQANCHMSA-N 386.879 5.276 0 50 GKAA Oc1ccc(/C=C/c2cc(/C=C/c3ccc(O)cc3)n(-c3ccccc3)n2)cc1 72194247 SSPFBXNNMNFCFL-PWHKKFIBSA-N 380.447 5.624 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257350524 YBFVORMYYORQQA-UHPBQFPBSA-N 388.680 7.469 0 50 GKAA O=C(Nc1ccc(-c2csc(Nc3cccc(O)c3)n2)cc1)c1ccccc1 644474 XONJEPYGVLCWEQ-UHFFFAOYSA-N 387.464 5.512 0 50 GKAA Cc1ccc(-n2c(SCc3ccccc3Cl)nnc2-c2ccncc2)cc1 897312 UPNZDSIREASDRI-UHFFFAOYSA-N 392.915 5.583 0 50 GKAA CC1CCN(CC(=O)N2c3ccccc3[C@](C)(c3ccccc3)CC2(C)C)CC1 985228 JXLFFAAQUYVVSV-SANMLTNESA-N 390.571 5.240 0 50 GKAA Cc1cc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)c2cccc(C)c2n1 2388883 HTYZVWVLEITRHZ-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA CCc1cccc2c(C(=O)C(F)(F)F)cn(CCOc3ccc(F)cc3)c12 2838575 AHJOGRYZVZDBGR-UHFFFAOYSA-N 379.353 5.167 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 2936090 REZJXXIQDIVSLA-UHFFFAOYSA-N 388.423 5.242 0 50 GKAA CCOC(=O)c1sc(=S)sc1SCc1cccc(C(F)(F)F)c1 3118834 HEQGPNDQXUSGEJ-UHFFFAOYSA-N 396.502 6.027 0 50 GKAA COc1cc2c(cc1NC(=O)CCOc1ccc(C)cc1)oc1ccccc12 3260556 CFZWQIQSNZZBFD-UHFFFAOYSA-N 375.424 5.311 0 50 GKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C)c(O)ccc3c2=O)cc1 5408322 LWWMLCNUAKFAAP-UHFFFAOYSA-N 378.346 5.571 0 50 GKAA CC(=O)Oc1ccc(C(=O)CNc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 116566563 KRMFPHHLYQXBNU-UHFFFAOYSA-N 395.842 5.352 0 50 GKAA CCCCC[C@H](CC)OC(=O)CCCCCCCCCCCCCCC(C)C 138603399 QAOJADINKLMTRR-VWLOTQADSA-N 396.700 9.006 0 50 GKAA CCCCNC(=O)OC[C@]12CO[C@@H](CCc3ccccc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252694009 HAXPIHGDJPFPIL-CBMPRKEHSA-N 399.575 5.379 0 50 GKAA biogenic COc1ccc([C@H](C)N(C)C(=O)c2cc(C)nc3c(C)c(C)ccc23)c(OC)c1 824573057 IDSAIYKYYJPVSE-KRWDZBQOSA-N 392.499 5.010 0 50 GKAA CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)C1(C)C 1875330467 YQCBMIKOSHAVHW-FXAWDEMLSA-N 376.525 6.140 0 50 GKAA COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1 2325879074 GSOBNQFNTFUAFK-UHFFFAOYSA-N 395.524 5.595 0 50 GKAA COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CC[C@@H](C)C2 636809 NHYIRPCCIPUIOG-SECBINFHSA-N 398.311 5.219 0 50 GKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 1088153 HWNHNPWRUWJPPM-DNQXCXABSA-N 395.506 5.444 0 50 GKAA COc1cc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(OC)c1 1160388 UCUPJEADEPRTPA-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3nn(-c4cccc(C(F)(F)F)c4)nc3c2)cc1 1184331 XLLOXQYFVDAGSD-UHFFFAOYSA-N 396.372 5.000 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 1201610 HUGVXMJZAPFVHU-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA O=C(CC[C@@H]1CCCN(C23CC4CC(CC(C4)C2)C3)C1)Nc1ccccc1F 11873284 OOMISKHSUBTYFP-QZGUCNERSA-N 384.539 5.225 0 50 GKAA Fc1ccc(-c2nc3cc4c(cc3cc2CNCc2cccs2)OCO4)cc1 14980639 WTPVWCUNLJNANP-UHFFFAOYSA-N 392.455 5.121 0 50 GKAA c1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)cc1 55200066 KRTPTIFSWFXFSA-DEOSSOPVSA-N 377.576 5.129 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C(c4cccnc4)=CC[C@H]32)C1 253612518 UVIQSJCZCSLXRZ-AMOJAEELSA-N 391.555 5.969 0 50 GKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)[C@@H]5CC[C@]43C)[C@@H]2C1 254513211 FEQYNZQKANKVBR-IAPQRFBISA-N 382.632 7.351 0 50 GKAA C[C@@H](c1ccccc1F)N(C(=O)c1cc(C2CCCC2)n(C)n1)C1CCCC1 2325828672 NXTXXZNLTVSBPW-INIZCTEOSA-N 383.511 5.363 0 50 GKAA FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1 577115 WJJYZXPHLSLMGE-UHFFFAOYSA-N 381.441 6.190 0 50 GKAA world Cc1ccc2nc(-c3ccc(NC(=S)Nc4ccccc4)cc3)sc2c1 837238 JRGQBXGQMDAPOB-UHFFFAOYSA-N 375.522 6.081 0 50 GKAA COc1ccc2oc3ccc(OC)c(Br)c3c2c1Br 4798419 MNHOLBJNRVWNRV-UHFFFAOYSA-N 386.039 5.128 0 50 GKAA CO[C@H]1Cc2ccc(NC(=O)N3Cc4ccccc4C[C@@H]3c3ccccc3)cc2C1 752924398 AIXLWCFBHBVHOB-LOSJGSFVSA-N 398.506 5.132 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1cc(Cl)ccc1Cl 2325871779 ZGDCSHVXKCWCNG-HXUWFJFHSA-N 385.294 5.448 0 50 GKAA O=C(O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(Cl)c3)cc12 639339 DEMIHGMYUZPAGA-UHFFFAOYSA-N 378.811 6.030 0 50 GKAA biogenic O=C(NCc1ccccc1)c1cc(-c2ccc(Cl)s2)nc2ccccc12 657039 AXAPMKICPBXPBV-UHFFFAOYSA-N 378.884 5.547 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 1137649 ZGPFTNMSCSRBLV-UHFFFAOYSA-N 383.538 5.397 0 50 GKAA Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1NC(=O)c1ccco1 1208577 REFHOUGCVDRMOC-UHFFFAOYSA-N 396.446 5.760 0 50 GKAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)C1(C)C 1427353 XTFNNCQVXAXZOU-JXFKEZNVSA-N 396.918 5.769 0 50 GKAA CCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(Cl)cc2)cc1 1773606 BXFQFFUNDMASIZ-UHFFFAOYSA-N 389.879 5.095 0 50 GKAA CCCOC(=O)c1c(NC(=O)c2ccc(C)o2)sc(C)c1-c1ccccc1 2101208 BZRRLTCFECUUGO-UHFFFAOYSA-N 383.469 5.444 0 50 GKAA O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccc(Cl)cc1Cl 2943115 LBRDVMVAJLLPFR-UHFFFAOYSA-N 391.298 5.308 0 50 GKAA O=C(CCCCCCCCC(=O)OCc1ccccc1)OCc1ccccc1 3875911 DVLXEVMGHXWBOZ-UHFFFAOYSA-N 382.500 5.594 0 50 GKAA Cc1cc(C)n(C2CN(Cc3cc4cccc(C)c4nc3-c3cccs3)C2)n1 72475799 KZJPUDDOANZWHU-UHFFFAOYSA-N 388.540 5.142 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100666077 ARGSURHVYVGVOO-CTNGQTDRSA-N 379.822 5.116 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cncc(OC)c1 169822263 HLVKQYWOEUQEKJ-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA Cn1c(-c2ccc(F)cc2)c([C@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334162970 KQBNAZLIIOEHPW-HSZRJFAPSA-N 398.481 5.848 0 50 GKAA Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2CCC(=O)N2Cc2ccc(F)cc2)cc1 334163362 QCCOVLNHOHCWOK-QHCPKHFHSA-N 398.481 6.146 0 50 GKAA CCc1c(C)sc(NC(=O)c2sc3ccccc3c2Cl)c1C(=O)OC 682674 OZLGOKCMWATOFU-UHFFFAOYSA-N 393.917 5.526 0 50 GKAA S=C(Nc1ccccc1)N(Cc1ccccc1)C[C@@H]1OCCc2ccccc21 1060889 DXFCBEJDLRQIJN-QHCPKHFHSA-N 388.536 5.200 0 50 GKAA Cc1ccc(C(=O)[C@H](OC(=O)Cc2ccc(Cl)cc2)c2ccccc2)cc1 1165199 DMDJBMWVMYGGTO-HSZRJFAPSA-N 378.855 5.358 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)ccc1Cl 1179281 MRAMIHBAXMOKNL-UHFFFAOYSA-N 378.177 5.338 0 50 GKAA CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)c3ccccc3)c(Cl)cc12 2811644 VSOJOCVYTXEVSV-AWEZNQCLSA-N 384.859 5.439 0 50 GKAA CCCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1cc(C)ccc1C 2838941 AHUDQCKJZGBHSK-UHFFFAOYSA-N 398.959 6.854 0 50 GKAA Cc1cc(C)c(OCCCOc2cccc3cccnc23)c(Br)c1 2994807 PTTMJLLYCSHGMI-UHFFFAOYSA-N 386.289 5.462 0 50 GKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(/C=C/c3ccccc3)s2)cc1 4725351 DQGAMLSPQZEJRE-NTEUORMPSA-N 378.501 5.650 0 50 GKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc([C@@H](C)CC)cc2)s1 5950070 WWGAJTQDSJSQJV-LBPRGKRZSA-N 376.547 5.420 0 50 GKAA COC(=O)c1c(NC(=S)NC2CCCCCCC2)sc2c1CC[C@@H](C)C2 6201431 NQUGOYNDRXXRBQ-CYBMUJFWSA-N 394.606 5.059 0 50 GKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCC[C@@H](OCc2ccccc2)C1 12584604 PXBAILQTWZAPIG-OAQYLSRUSA-N 398.453 5.109 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCC[C@H](c3ccccc3)C2)c(C)o1 15073903 ZQNKPBCNBNRWRT-FQEVSTJZSA-N 376.500 5.428 0 50 GKAA CCC[C@@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25760589 XFQLIUQBMLJTPW-UYAOXDASSA-N 375.299 6.053 0 50 GKAA c1ccc2cc(-c3ccc(-c4c5ccccc5cc5ccccc45)cc3)ccc2c1 59786689 BFIHWXYJIHSMJJ-UHFFFAOYSA-N 380.490 8.480 0 50 GKAA CC(C)[C@@H](C)/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 257349724 QOXPZVASXWSKKU-QSPMDUSDSA-N 398.675 7.411 0 50 GKAA CSc1ccc2c(C)cc(NC[C@H](c3cccnc3)N3CCCCC3)nc2c1 1704297814 XMQVSWWYIBGHTF-JOCHJYFZSA-N 392.572 5.299 0 50 GKAA CC(C)[C@@H](C)C=C[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524272 DNVPQKQSNYMLRS-QQHSEGKCSA-N 396.659 7.331 0 50 GKAA O=C(Oc1ccccc1Cc1ccccc1)c1cncc(-c2ccc(Cl)cc2)c1 1875339235 XQRXDDHUOMIVHM-UHFFFAOYSA-N 399.877 6.212 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 682255 SXBUDKKHQRMCED-UHFFFAOYSA-N 385.813 5.808 0 50 GKAA O=C(CSc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)cc1 1178910 NGQWSHGEYQTKJJ-UHFFFAOYSA-N 376.506 5.694 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Cl)cc1Cl 1748662 BGOZILFMTYMJMO-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA Fc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCCO5)c23)cc1 1781948 XOJDFIYTKWATEX-UHFFFAOYSA-N 379.416 5.012 0 50 GKAA O=C(/C=C/c1c(Cl)cccc1Cl)Nc1c(F)c(F)c(F)c(F)c1F 2097085 DUYKWCWKNCKLTL-SNAWJCMRSA-N 382.115 5.341 0 50 GKAA Cc1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc2c3c(cccc13)CC2 2845634 UNRYWXJISJPETI-SANMLTNESA-N 377.487 5.766 0 50 GKAA CCCCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 2861964 WGGKFKUZEKRJPV-UHFFFAOYSA-N 381.479 5.494 0 50 GKAA CCCCc1ccc(NC(=O)/C=C/c2ccc(-c3ccccc3Cl)o2)cc1 4542112 CBUFOWKHGMNFJN-JQIJEIRASA-N 379.887 6.595 0 50 GKAA N=C1C(=S)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)c(Cl)c1 4795903 PAXGMZGAADYZKD-UHFFFAOYSA-N 384.675 5.398 0 50 GKAA O=C(N(c1ccccc1)c1ccccc1)N(c1ccncc1)c1cccc(Cl)c1 27992682 MNFVLCRAIYPDDM-UHFFFAOYSA-N 399.881 6.831 0 50 GKAA O=C1[C@H]2[C@H]3C=C[C@@H](C3=C3CCCCC3)[C@H]2C(=O)N1c1ccc(Cl)c(Cl)c1 222287168 FAKJIRFROJOYFJ-KODHJQJWSA-N 388.294 5.176 0 50 GKAA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)n1 1857525426 PMKCDJNYYDXMLP-DVUXGBAFSA-N 382.592 5.690 0 50 GKAA O=C(Nc1cccc(-c2cccnc2)c1)c1cc(C(F)(F)F)cc2ccccc12 2325823306 NJVWJSYCUVHVQL-UHFFFAOYSA-N 392.380 6.173 0 50 GKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(Cl)cc4)c3)nc2c1 652861 GYUCAQYNNLQHRT-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 869321 BORKSMPJVNGWPS-UHFFFAOYSA-N 395.217 5.357 0 50 GKAA COc1ccccc1CNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12 1074145 JYTDUBXUVYTGND-UHFFFAOYSA-N 388.492 5.210 0 50 GKAA COc1ccc(C(C)=O)cc1COc1ccc2cc(Br)ccc2c1 1141240 MWOJEVKGQDOBIP-UHFFFAOYSA-N 385.257 5.393 0 50 GKAA Cc1cc(OCc2c(F)cccc2Cl)c2c(-c3ccccc3)cc(=O)oc2c1 1797553 CXTBFWUZAPWHRV-UHFFFAOYSA-N 394.829 6.140 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3)s2)cc1C 1829106 LQCLMEMGZWJJCI-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1C 2888398 HAOHEDBURLZEII-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 4284097 SAHSWGQZETYHCQ-PXNSSMCTSA-N 385.250 5.829 0 50 GKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4309596 SVPQGXZTUGEPQE-GHTZIAJQSA-N 396.899 5.652 0 50 GKAA CCOc1cc(CNCc2ccccn2)ccc1OCc1ccccc1Cl 4998075 LQWFSKFMLXVYRI-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA CCOc1ccc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)cc1 12712131 REOIKWHIZHINMZ-QFIPXVFZSA-N 392.499 5.394 0 50 GKAA O=C1CC[C@@H]2CN(C(=O)c3cccc(-c4c(F)cccc4F)c3)c3cccc1c32 464230360 UYQINWKFNOBEIL-MRXNPFEDSA-N 389.401 5.352 0 50 GKAA CCCc1nc(CNC(=O)N2CCCCC[C@H]2c2cccc(F)c2)cs1 534637912 VUWWQIPPXQJRHH-SFHVURJKSA-N 375.513 5.062 0 50 GKAA O=C(Nc1ccc(Cl)cc1)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305861 KPDZDPYVXSEJQT-WBVHZDCISA-N 382.813 5.817 0 50 GKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 677513 WAKRKCWAIUEUIH-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(-c2nc3ncccc3o2)cc1 1099014 VKBOMDUMEGFNSN-UHFFFAOYSA-N 395.418 5.061 0 50 GKAA O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1cccc(Cl)c1Cl 1204468 NXPJDABGGVVHGJ-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA CCCCCOc1ccc(N[P@](C)(=O)Oc2ccc(C(C)C)cc2)cc1 2059531 GDMONDSBBCGMTC-AREMUKBSSA-N 375.449 6.693 0 50 GKAA O=C(Nc1ccccc1)c1ccccc1C(=O)OCCCCCc1cccs1 2839283 CNPMLZCZSXAXQY-UHFFFAOYSA-N 393.508 5.570 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(Cl)c2Cl)cc1 2983755 YUFXKHDHSCLSFF-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA COc1ccccc1OC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2984509 LEQWOHQSMSYVBI-UHFFFAOYSA-N 389.838 5.783 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1 2985332 IMLCZQBQALOTMS-UHFFFAOYSA-N 396.434 5.011 0 50 GKAA O=C(/C=C/c1ccccc1)OCc1cccc(COC(=O)/C=C/c2ccccc2)c1 3129938 HVZGOCSDNLQJHU-YXLFCKQPSA-N 398.458 5.200 0 50 GKAA CCCOc1ccccc1NC(=O)O[C@@H]1CCCCC[C@H]1CN1CCCCC1 4566652 RSJGVQZYRUTBQS-PZJWPPBQSA-N 388.552 5.459 0 50 GKAA CC(C)(C)c1ccc(C(=O)C[C@H](Nc2ccc(F)cc2)c2ccccc2)cc1 4753563 NYLNPTWTAXENAG-QHCPKHFHSA-N 375.487 6.549 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1cc(Cl)cc(Cl)c1 6401667 WMMIRCJJFKAAQB-UHFFFAOYSA-N 396.368 5.605 0 50 GKAA C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 13616555 AXIJPJJWZKKPEQ-NQIIRXRSSA-N 380.900 5.818 0 50 GKAA O=C1/C(=C/c2ccccc2)[C@@H](NC2CCCCC2)c2cc(Br)ccc21 138601121 JGWQWVVSCQBAFC-OABJIQBASA-N 396.328 5.692 0 50 GKAA Cc1sc(CCNC(=O)c2ccccc2C(F)(F)F)nc1-c1ccccc1 173024390 IXIHSKCHQSGYMO-UHFFFAOYSA-N 390.430 5.110 0 50 GKAA Oc1nc(CN2CC[C@H]3CCCC[C@H]3C2)nc2scc(-c3ccc(F)cc3)c12 253529423 RKHJKQOCOWWYKD-ZBFHGGJFSA-N 397.519 5.215 0 50 GKAA c1ccc(SC2[C@H]3CC[C@H]4C(Sc5ccccc5)[C@@H]5CC[C@H]2[C@H]5[C@@H]34)cc1 257359112 YMRRKFFMOFJVIH-JTPSCISISA-N 378.606 6.620 0 50 GKAA CCc1c(NC(=O)Nc2cccc(=Nc3ccccc3)[nH]2)cnn1C(CC)CC 1875328001 UFSNTCOLGVZCHP-UHFFFAOYSA-N 392.507 5.011 0 50 GKAA O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1ccc(OCc2ccccc2)cc1 629926 NRILBZPQYAAPKY-UHFFFAOYSA-N 398.245 5.373 0 50 GKAA Cc1ccc(NC(=O)COc2ccc3ccccc3c2Br)cc1C 671245 MGETXXRVMGBOCH-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA CC(=O)Nc1ccc(-n2sc3c(c2=S)-c2cccc(C)c2NC3(C)C)cc1 844593 WWZKHGWKGIQGQS-UHFFFAOYSA-N 395.553 5.863 0 50 GKAA NC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCCC2 995753 UZXZETIYOAKMDD-UHFFFAOYSA-N 397.327 5.065 0 50 GKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1C 1144251 YWFCRKOKGILIQP-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc3ccccc3c2)cc(C)c1Br 1159527 SQOUBPRKLRABOU-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1185448 HPHODSRCMBVFMY-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA Cc1ccccc1C(=O)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1213713 KAUQZGGRLHSUMN-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3ccc(C(C)C)cc3)nc3ccc(C)cc23)cc1 2111427 ONKGLPWUBMTZDW-UHFFFAOYSA-N 394.518 6.894 0 50 GKAA Cc1cccc(Cc2cnc(NC(=O)c3ccc(Br)cc3)s2)c1 2669176 HEDOHSUIIGVMSJ-UHFFFAOYSA-N 387.302 5.057 0 50 GKAA CC(C)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 3875383 HVYWMOMLDIMFJA-DPAQBDIFSA-N 386.664 7.389 0 50 GKAA endogenous,world CCCCCCOc1ccc(/C=C/C(=O)Oc2ccc(C[C@H](C)CC)cc2)cc1 4060383 PKXRAWJQFHZHSI-DILWRCETSA-N 394.555 6.853 0 50 GKAA CC1CCN(C[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 4309414 RILSXAOQULQQMZ-QGZVFWFLSA-N 391.342 5.194 0 50 GKAA Cc1ccc(C(=O)N(Cc2nc(-c3ccccc3)no2)C2CCCCC2)cc1C 4821113 JJFNCUZQDQDDIZ-UHFFFAOYSA-N 389.499 5.329 0 50 GKAA Fc1ccccc1CN(Cc1cccnc1)C[C@H]1CCCN(C2CCCCC2)C1 15067399 ZFJJZZJUVRJRFD-JOCHJYFZSA-N 395.566 5.268 0 50 GKAA Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2Br)s1 15867036 KMAPXNAEUKOHMK-MRXNPFEDSA-N 393.350 5.968 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1C 17138351 HPDWMYBSRRVDJH-UHFFFAOYSA-N 382.533 5.267 0 50 GKAA CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccc(O)cc1 44699470 JYBJJTCUEOUMEV-IZHYLOQSSA-N 389.495 5.065 0 50 GKAA in-vitro CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC[C@H](C)O 96300368 YYWKDWHNOALABR-OIGNTKMASA-N 385.592 5.961 0 50 GKAA in-vitro CSc1ccc2c(C)cc(NCCc3nc(C)cc(C(F)(F)F)n3)nc2c1 1529120796 KPNAXJDTPZWHDI-UHFFFAOYSA-N 392.450 5.037 0 50 GKAA CCCCCCc1cc2c(CC(=O)O)c(-c3ccc(OC)cc3)oc2cc1O 1848442924 OWPSMUBEECDEKR-UHFFFAOYSA-N 382.456 5.564 0 50 GKAA O=C(Nc1ccc(O)cc1Br)c1csc(C2CCCCC2)c1 2325840095 OTQJCOHKYXAWTH-UHFFFAOYSA-N 380.307 5.516 0 50 GKAA Brc1ccc(-c2nn3c4c(c(-c5ccccc5)cn24)CCCC3)cc1 623067 XFBUBJABLKRHEF-UHFFFAOYSA-N 392.300 5.569 0 50 GKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(Br)c(Cl)c2)cc1 674735 PERQNJPOBZVDRY-UHFFFAOYSA-N 396.712 5.418 0 50 GKAA Cc1cc(=O)oc2cc(OCc3ccccc3Br)c(Cl)cc12 1153161 MGEYAJFJSZJBLK-UHFFFAOYSA-N 379.637 5.096 0 50 GKAA CCCc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccc(C)c(C)c1 1186657 BQCGUUSZVULWLR-UHFFFAOYSA-N 380.513 5.640 0 50 GKAA CC[C@@H](C)c1ccc(NC(=S)Nc2cc(OC)c(Cl)cc2OC)cc1 2858918 ZIFXTJHJJHKPQK-GFCCVEGCSA-N 378.925 5.680 0 50 GKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CCCCC2 2914928 JNLYHNODEHNLNM-UHFFFAOYSA-N 392.524 5.771 0 50 GKAA S=c1sc(SCc2ccc(Cl)cc2Cl)nn1-c1ccccc1 2945505 RDMHUAVDIHSOPP-UHFFFAOYSA-N 385.366 6.262 0 50 GKAA Cc1c(NC(=O)Cc2ccc(Cl)cc2)cccc1-c1nc2ccccc2s1 2969343 RREXJMZCLYMPOD-UHFFFAOYSA-N 392.911 6.106 0 50 GKAA CCCn1c(/C=C(/OC(=O)c2ccccc2)c2ccccc2)nc2ccccc21 3876399 OZKHQUYDTBWUCO-PTGBLXJZSA-N 382.463 5.801 0 50 GKAA COc1ccc(C(=O)C[C@H](Nc2ccc3ccccc3c2)c2cccnc2)cc1 5393879 PMVQHWKCFFWBPW-DEOSSOPVSA-N 382.463 5.670 0 50 GKAA Cc1ccccc1-c1nc(CN2CCC[C@H](OCc3ccccc3)C2)c(C)o1 11879869 DETFQCIMWLTJRT-NRFANRHFSA-N 376.500 5.140 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3cccs3)nc21 20604012 QKXGYHMRHPBUED-QMMMGPOBSA-N 385.436 5.172 0 50 GKAA CC[C@@H](C)CN1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 39360221 CLVPDTFXZFHDDH-KNQAVFIVSA-N 386.543 5.431 0 50 GKAA CC1(C)c2ccccc2-c2cc(Br)c(I)cc21 204197248 DWYKLFPUSWLWOQ-UHFFFAOYSA-N 399.069 5.360 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@]1(O)c1ccccc1OC 245231642 HKJVXAYMDUGIOW-VBSYDLGNSA-N 387.523 5.385 0 50 GKAA CCCCOC(=O)c1cc([C@@H]2C[C@@H]3CCCC[C@@H]3C2)c2cc(F)cc(F)c2n1 261508543 ULVMZIWQQKNVAW-ZSHCYNCHSA-N 387.470 6.154 0 50 GKAA CCSc1ccccc1NC(=O)c1oc2ccc(Br)cc2c1C 334162308 MALQNSCIRXSBMJ-UHFFFAOYSA-N 390.302 5.868 0 50 GKAA Cc1nn(-c2ccccc2)c2ncc(C(=O)OCC3(C)CCC(C)(C)CC3)cc12 1875343850 WRSZZVQBGHHVRC-UHFFFAOYSA-N 391.515 5.492 0 50 GKAA COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 995135 AGNUOOIBZULRFI-UHFFFAOYSA-N 396.490 6.088 0 50 GKAA COc1cccc(CSc2nnc(SCc3ccc(F)cc3)s2)c1 1088275 PWORQVBVCQZEFW-UHFFFAOYSA-N 378.519 5.270 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2cc(Br)ccc2Cl)c(C)c1 1119680 OZQXKZKSHCHEFP-UHFFFAOYSA-N 395.728 5.509 0 50 GKAA CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)nc2c1 1133363 RTIYIOXDSHBROY-CQSZACIVSA-N 395.528 5.477 0 50 GKAA O=C(/C=C/c1ccco1)Nc1cccc2c(NC(=O)/C=C/c3ccco3)cccc12 1156753 JYTGVQZVOSGJNP-PHEQNACWSA-N 398.418 5.330 0 50 GKAA Cc1sc(NC(=O)c2cccc(F)c2)nc1-c1ccc(Cl)c(Cl)c1 1172675 GFEGGBJXAWNTEC-UHFFFAOYSA-N 381.259 5.817 0 50 GKAA CCCC(=O)N(c1ccc(C)cc1)c1nc(-c2ccc(C)cc2)c(CC)s1 2170926 DICDKSPXIMFHEK-UHFFFAOYSA-N 378.541 6.454 0 50 GKAA Cc1ccc([C@@H](C)NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1C 2867506 AFHODGLQRZTKKA-GOSISDBHSA-N 381.479 5.405 0 50 GKAA O=C(Nc1cccc(Br)c1)c1ccc(CSc2ccccc2)cc1 2958877 DJMWLCYJQLJALA-UHFFFAOYSA-N 398.325 5.994 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Oc3ccc4oc(=O)sc4c3)sc2c1 2980120 CRTWFJKSJRSDNW-UHFFFAOYSA-N 376.842 5.250 0 50 GKAA biogenic O[C@@H](CNc1cccc(Cl)c1)CN1c2ccccc2Sc2ccccc21 2981813 LCBNSUYQWHCTFW-KRWDZBQOSA-N 382.916 5.416 0 50 GKAA O=C(Oc1ccc2oc(=O)sc2c1)c1sc2cc(Cl)ccc2c1Cl 2982089 CHBQMXKOAFHGEI-UHFFFAOYSA-N 397.260 5.595 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 2982592 WQJVBZNGHKEMRY-UHFFFAOYSA-N 394.883 5.634 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 4309601 LSWZBKGKVWBYMK-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA C[C@H](NC(=O)c1cc(Br)ccc1Cl)C12CC3CC(CC(C3)C1)C2 4520403 DWCAEAAUUVGTIN-NZWMYCLXSA-N 396.756 5.437 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1noc2c1CCc1ccccc1-2 4881342 XRTGMKZBGZRSRU-UHFFFAOYSA-N 392.764 5.365 0 50 GKAA CCCCCC1CCC(c2ccc(NC(=O)NCCN3CCCC3)cc2)CC1 5860171 GASYZCJUNCTUGD-UHFFFAOYSA-N 385.596 5.758 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)/C(=C/c1ccccc1Cl)c1ccccc1 14010828 MNUIMJSLFFUXQV-XMHGGMMESA-N 391.854 5.291 0 50 GKAA CCOP(=O)(OCC)[C@H](c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(C)C 55439793 BGCGCVNIFCOSJW-LJQANCHMSA-N 399.512 5.814 0 50 GKAA biogenic CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)CC1 95911084 XZDYFCGKKKSOEY-UHFFFAOYSA-N 390.615 7.503 0 50 GKAA CCC[C@@H](C)c1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1 1049157 ZYQGJWCQJBIZMV-SNVBAGLBSA-N 390.896 5.311 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nc2c(s1)CCCC2 1055430 GBZOFKXYVKCCTI-UHFFFAOYSA-N 391.855 5.030 0 50 GKAA Nc1cc(C(=O)c2ccc(Oc3ccccc3)c(N)c2)ccc1Oc1ccccc1 1233183 SONDVQSYBUQGDH-UHFFFAOYSA-N 396.446 5.667 0 50 GKAA Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(-c3ccccc3)nnc2s1 2706901 XSWATGPAPHHNMG-UHFFFAOYSA-N 376.416 5.227 0 50 GKAA O=C(Nc1cccc(Br)c1)c1ccc(COc2ccc(F)cc2)o1 2759972 KWUKZRYYGKSKFJ-UHFFFAOYSA-N 390.208 5.013 0 50 GKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1ccc(Cl)cc1 2762918 UJGRGEJMAJMJSR-UHFFFAOYSA-N 380.662 5.144 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)p2)cc1 4829275 TWZKAEZRCNAMCP-UHFFFAOYSA-N 384.415 7.285 0 50 GKAA COC(=O)c1ccc(Cl)c(NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1 5050837 OAJCCNGVTYUNFC-UHFFFAOYSA-N 389.923 5.452 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCCC[C@H]2CC)sc2c1CCCCC2 6603559 MYBIIMVJFWFRMN-CQSZACIVSA-N 394.606 5.155 0 50 GKAA Cc1ccc([C@H](CC(=O)Nc2ccc(C)cc2C)N2Cc3ccccc3C2=O)cc1 8592671 MOEVOGKAAMPQCE-DEOSSOPVSA-N 398.506 5.338 0 50 GKAA O=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cc(F)ccc1F 12204322 VCLYLPPJNVPEKT-JOCHJYFZSA-N 380.438 5.110 0 50 GKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1 17081638 YWQYCFISRZXGPJ-UHFFFAOYSA-N 398.940 5.684 0 50 GKAA O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)Oc1ccc(-c2ccccc2)cc1 98208681 DGMLYRGMJHVKNC-SANMLTNESA-N 394.470 6.095 0 50 GKAA in-vitro O=C(CC(=O)C(F)(F)F)c1ccc(N(c2ccccc2)c2ccccc2)cc1 498051297 MUWKDTJSLKUJPL-UHFFFAOYSA-N 383.369 5.861 0 50 GKAA CCCc1nc(CNC(=O)N2CCCCC[C@@H]2c2cccc(F)c2)cs1 534637911 VUWWQIPPXQJRHH-GOSISDBHSA-N 375.513 5.062 0 50 GKAA CC[C@@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](CC)[C@@H]1O 822699294 UGLLVIZLFHSTBT-SSSFQFABSA-N 378.343 5.792 0 50 GKAA O=C(c1csc(-c2ccccc2)n1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822932 XELLPRLZHOBYBQ-UHFFFAOYSA-N 398.915 5.147 0 50 GKAA Cc1ccc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1C 1026390 LFMDSZQYJUHQOT-UHFFFAOYSA-N 379.510 5.476 0 50 GKAA COc1cc2c(cc1NC(=O)[C@@H](C)Sc1ccc(C)cc1)oc1ccccc12 1064639 QUCRUGBSXPEIMP-OAHLLOKOSA-N 391.492 6.022 0 50 GKAA COc1ccc([C@@H]2C(=O)C[C@@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1 1109108 DVTNDEKOUSLUQW-LADGPHEKSA-N 395.458 5.024 0 50 GKAA CC(C)c1ccc(NC(=O)CSCc2cccc(Br)c2)cc1 1187184 KNZPMNLQXRYSON-UHFFFAOYSA-N 378.335 5.444 0 50 GKAA O=C(CCSCCSCCC(=O)c1ccc(F)cc1)c1ccc(F)cc1 2520639 VSXVLRHIBRQJOW-UHFFFAOYSA-N 394.508 5.277 0 50 GKAA CSc1ccc(Cl)cc1C(=O)Nc1c(Cl)cc(Cl)cc1Cl 2584165 XEZQHIWCBJRBTN-UHFFFAOYSA-N 381.111 6.274 0 50 GKAA Cc1c(Cl)cc(C(C)C)c(O)c1Cc1c(C)c(Cl)cc(C(C)C)c1O 4215009 HNOOXWDWUSLXOB-UHFFFAOYSA-N 381.343 6.859 0 50 GKAA in-man CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccc(Cl)cc1Cl 4989560 PBBCEEZBRLUBDM-UHFFFAOYSA-N 396.270 5.026 0 50 GKAA COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1cccnc1 4999715 RIZBFJNGKCTSLR-MRXNPFEDSA-N 382.891 5.173 0 50 GKAA Cc1nn(C(C)C)c(C)c1CN1CCC[C@H](C(=O)c2cccc3ccccc23)C1 12299252 QHQJFZBAAPVSJX-NRFANRHFSA-N 389.543 5.329 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN(C)Cc1cccc2cnccc12 12593880 NJAHITFOMACQCC-UHFFFAOYSA-N 377.875 5.484 0 50 GKAA Cc1ccc([C@@]23CCCC[C@H]2C2(CCCCC2)c2ccc(C)cc2O3)c(O)c1 71769609 ANLZZJOGEVHUGL-AHWVRZQESA-N 376.540 6.689 0 50 GKAA CC[C@]1(CCCCCCCCCCCCCCC(=O)O)OCC(C)(C)N1[O] 100028476 RPAZYIOIDZRJOO-JOCHJYFZSA-N 384.581 6.095 0 50 GKAA in-vitro CC(=O)Nc1ccc2nc(SCC(=O)c3ccc4ccccc4c3)sc2c1 624506 RXMNFPXCGCEDSB-UHFFFAOYSA-N 392.505 5.383 0 50 GKAA COC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C)c1C 995638 NABZWTKQPNMKQP-UHFFFAOYSA-N 379.890 5.272 0 50 GKAA O=C(NC(=S)Nc1ccccc1C(F)(F)F)c1ccc(Cl)cc1Cl 1175867 KRHOYNYLWUUOGB-UHFFFAOYSA-N 393.217 5.139 0 50 GKAA CCC[C@@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1 1200578 HBDQZQUPBUVEGG-LLVKDONJSA-N 391.924 5.049 0 50 GKAA Cc1cc(-c2noc(COc3cc(C)c(Cl)c(C)c3)n2)c2ccccc2n1 1423708 QBZPXJZXTYAHRG-UHFFFAOYSA-N 379.847 5.442 0 50 GKAA Cc1ccc(C(=O)N2c3cc(C)ccc3-c3c(ssc3=S)C2(C)C)cc1 2350336 FYNAKVVAHOBSGJ-UHFFFAOYSA-N 397.590 6.718 0 50 GKAA Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)Cc1ccccc1 2761223 XICNSSJKXCYCPY-UHFFFAOYSA-N 388.298 5.036 0 50 GKAA O=C(CSc1nc2ccccc2[nH]1)Nc1c(Cl)cc(Cl)cc1Cl 2889518 ZTXVYMIZOUKHIV-UHFFFAOYSA-N 386.691 5.254 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccccc1C(F)(F)F 2970346 KPNHPCADGULKBE-UHFFFAOYSA-N 378.177 5.338 0 50 GKAA CCCC[C@H](CC)CP(=O)(C[C@@H](CC)CCCC)C[C@@H](CC)CCCC 4792495 RKJGHINMWRVRJW-HJOGWXRNSA-N 386.645 8.999 0 50 GKAA Cc1ccc(C(=O)c2ccccc2)c(NC(=O)c2ccc(Cl)cc2Cl)c1 5682113 VCHKYNUJOJJVJF-UHFFFAOYSA-N 384.262 5.785 0 50 GKAA CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(C)cc4)c(C)nn23)cc1 7572470 BWJORJRWTACPBR-UHFFFAOYSA-N 385.471 5.024 0 50 GKAA COc1cc(OC)c(NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1Cl 8682465 DSKKVAAOEAPFKD-UHFFFAOYSA-N 391.707 5.473 0 50 GKAA aggregator COc1ccc(/N=c2/sc3ccccc3nc2Nc2ccc(OC)cc2)cc1 17111371 GQYHAGLIXVIRBE-ZNTNEXAZSA-N 389.480 5.290 0 50 GKAA Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cc3ccccc3[nH]2)c1 20599888 BNNIWYSEUIWEMI-AREMUKBSSA-N 393.490 5.503 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@]4(CO5)[C@H]3CC[C@@]21C 118915753 CAFQTADKAGPOOJ-AYFGBMBNSA-N 386.664 7.487 0 50 GKAA CCn1ncc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1C(F)(F)F 130985762 XRBLNKRCRWSOEL-CQSZACIVSA-N 387.405 5.080 0 50 GKAA COc1ccc(Cc2nnc(CCSCc3c[nH]c4ccccc34)s2)cc1 334162602 CDTPBWAFEYZYSV-UHFFFAOYSA-N 395.553 5.095 0 50 GKAA COc1cccc(-n2sc3c(c2=S)-c2cc(C)c(C)cc2NC3(C)C)c1 898928 WYRRBLAROTUBDQ-UHFFFAOYSA-N 382.554 6.221 0 50 GKAA CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 1145142 AXYWKRPJJXFDRJ-UHFFFAOYSA-N 392.311 5.247 0 50 GKAA COc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2ccccc2)cc1 2226452 AWSRNOXDNKCCDG-UHFFFAOYSA-N 388.463 5.333 0 50 GKAA c1ccc(CNc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)cc1 2495613 FMURNXZIYFSNMJ-UHFFFAOYSA-N 395.502 6.457 0 50 GKAA Cc1ccc(C(C)C)c(OCCOc2ccc(C=O)cc2Br)c1 2866737 MJIRPLYNXVENCS-UHFFFAOYSA-N 377.278 5.151 0 50 GKAA Brc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12 2877186 XSYAXGNOBMOHSH-UHFFFAOYSA-N 397.257 5.029 0 50 GKAA C[C@@H](CCc1ccccc1)NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2991555 PGEIFQJOOAWORK-CVDCTZTESA-N 375.537 5.658 0 50 GKAA Cc1ccccc1-c1cc(C(=O)NCc2cccs2)c2cccc(Cl)c2n1 6401889 PAHVKHMNVLILEH-UHFFFAOYSA-N 392.911 5.855 0 50 GKAA Clc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cc4ccccc4[nH]3)C2)cc1 11911871 FTHYATDYVXDUAN-GOSISDBHSA-N 390.918 5.591 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2cccc(C)c2)c1C 13331643 RLOSVQHIUSBMNZ-UHFFFAOYSA-N 398.894 5.163 0 50 GKAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCc2ccsc2)c1 15007600 YAFNGHDVNCCRCQ-UHFFFAOYSA-N 378.472 5.401 0 50 GKAA OC1=C2C(=Nc3ccccc3S[C@H]2c2ccc3c(c2)OCO3)c2ccccc21 100089121 CBNQODWBEWQUED-QHCPKHFHSA-N 385.444 5.666 0 50 GKAA CC[C@H]1C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 118915727 QBDHHZLEIBPNSS-LVEVNIPOSA-N 386.576 5.722 0 50 GKAA FC(F)(F)c1cccc([C@@H](NCc2nc(-c3ccsc3)no2)C2CC2)c1 180072977 PMIMCJIATPAIOT-INIZCTEOSA-N 379.407 5.058 0 50 GKAA Cc1c(Cl)cccc1-c1ccc(C(=O)N[C@H](C)c2nc(C3CC3)no2)cc1 426505918 VKFGBIZIZBPOIP-CYBMUJFWSA-N 381.863 5.067 0 50 GKAA N[C@H](CCNC(=O)Nc1cccc(-c2cccc(Cl)c2)c1)Cc1ccccc1 2325866385 JBKQWOODOZOCLO-OAQYLSRUSA-N 393.918 5.089 0 50 GKAA COc1cccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)c1 655300 WUQGIMAERBVRGJ-UHFFFAOYSA-N 384.526 5.613 0 50 GKAA aggregator COc1ccc(Cl)cc1Nc1nc(-c2c(C)nc3sccn23)cs1 888748 IATKILWGOBUJNO-UHFFFAOYSA-N 376.894 5.233 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 2081547 CNRXNCZWNOHQNP-LJQANCHMSA-N 394.518 6.976 0 50 GKAA CCC(=O)N(CC[C@H](c1ccco1)c1ccccc1OC)Cc1cccs1 2156730 YGXGUKLXHMRBFR-IBGZPJMESA-N 383.513 5.311 0 50 GKAA biogenic Cc1c(C)c(C)c(CSc2nc3ccccc3c(=O)n2CC(C)C)c(C)c1C 2582792 BZCZGXOSHMMHLA-UHFFFAOYSA-N 394.584 5.887 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc2c(C)cc(=O)oc2c1 2857686 WQDHVEXEMSKMNU-UHFFFAOYSA-N 396.512 5.216 0 50 GKAA CC(=O)CCc1ccc(OCCCOc2ccc(Cl)c3cccnc23)cc1 2862983 ZVQOEFMXWUWBLO-UHFFFAOYSA-N 383.875 5.258 0 50 GKAA COc1ccc(/C=C/C2=NN(c3ccccc3)[C@H](c3ccc(OC)cc3)C2)cc1 4011678 UZCMWXUQALROOB-UJZCAVEWSA-N 384.479 5.725 0 50 GKAA COc1ccccc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 4183489 BXGZJQDYMVVGLB-AREMUKBSSA-N 393.486 6.128 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 4430013 RJNGJYWAIUJHOJ-FBVYSKEZSA-N 387.696 7.435 0 50 GKAA in-vitro Cc1cc(OC(C)(C)C(=O)N2CCC(Cc3ccccc3)CC2)ccc1Cl 8301228 VKJNDDRKWSKLSA-UHFFFAOYSA-N 385.935 5.287 0 50 GKAA C[C@H](Oc1ccccc1F)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 8586735 OVFKIPLRRBYXAK-AWEZNQCLSA-N 392.455 5.508 0 50 GKAA CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN32)cc1 12193793 KLQZPKLIYCUYQS-ILBGXUMGSA-N 384.479 5.636 0 50 GKAA CSc1cccc(CN[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c1 12298921 MCLJYVMLFASZFL-FQEVSTJZSA-N 385.483 5.040 0 50 GKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3ccc(F)c(Cl)c3)c2C)cc1 13331382 SPXQWEDJQOFMBF-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA C[C@H](c1nccs1)N(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 23478920 XWTMDFIAOAWCAP-QGZVFWFLSA-N 394.588 5.784 0 50 GKAA CC(C)c1ccc(C(=O)N2CCC[C@H]2c2nc(-c3ccccc3Cl)no2)cc1 169760444 HFWSANIYIGIQJR-IBGZPJMESA-N 395.890 5.491 0 50 GKAA Fc1cc(Cl)c(Cl)cc1-c1nc2cc(NCc3ccccc3)ccc2o1 1772491508 WTQVWZDMDDSUEM-UHFFFAOYSA-N 387.241 6.553 0 50 GKAA CC(C)(C)O[C@H]1C[C@@H](c2nc(-c3ccc(Cl)cc3)nn2Cc2ccccc2)C1 1875348272 LFVFOHJZOXKPSL-PUZFROQSSA-N 395.934 5.708 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)[C@H](C)[C@@H](C)O2 2325841811 GZEKRLARKGSPBJ-QZTJIDSGSA-N 386.495 5.744 0 50 GKAA CCC(CC)C(=O)Nc1ccc(Oc2ccc(NC(=O)C(CC)CC)cc2)cc1 656291 MKCNLAJCBIBNJX-UHFFFAOYSA-N 396.531 6.228 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)c1ccc(I)cc1 723579 DVRNFIOJXLTGHP-UHFFFAOYSA-N 399.231 5.211 0 50 GKAA Cc1cccc(NC(=O)COc2ccc3c(=O)c(-c4ccccc4)coc3c2)c1C 954898 QAZBHZQZWWRYSV-UHFFFAOYSA-N 399.446 5.094 0 50 GKAA O[C@@H](c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 1122940 PBBNOYZBUOWHHS-FQEVSTJZSA-N 383.278 5.473 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1cccc(C(=O)Nc2cccc(Cl)c2)c1 1187964 IGORITKTYKXBRW-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)n1 1424288 LTZIYJPXGFOBHC-UHFFFAOYSA-N 394.784 5.497 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1c(Cl)cccc1Cl 2747668 VBICYJGTAWLEBB-UHFFFAOYSA-N 393.097 6.098 0 50 GKAA O=C(Nc1ccccc1Cl)c1cccc(COc2ccc3ccccc3c2)c1 2768916 SWJGXBQEOWHNQZ-UHFFFAOYSA-N 387.866 6.325 0 50 GKAA Cc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 2856318 CMERDNSQULYQSD-UHFFFAOYSA-N 380.900 5.442 0 50 GKAA C/C=C/c1ccc(OCCCCOc2cccc(Br)c2)c(OC)c1 2983879 RWBUFCKIURNJLL-XVNBXDOJSA-N 391.305 5.729 0 50 GKAA O=c1c2ccccc2nc(SCc2ccccc2)n1-c1cccc2ccccc12 5603554 XLPROQPGMJWBFE-UHFFFAOYSA-N 394.499 5.831 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1 6331455 PFVDUIKROVECSO-UHFFFAOYSA-N 382.691 6.022 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)Nc3cn(C)nc3C)c2c1 6401225 WLQRZHUZONARKY-UHFFFAOYSA-N 384.483 5.121 0 50 GKAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2c(Cl)cccc2Cl)CC(=O)N1 6819916 UFEJLAGQWLATBC-AWEZNQCLSA-N 396.314 5.137 0 50 GKAA Oc1ccc(Cl)cc1-c1cc(C(F)(F)C(F)F)nc(-c2ccccc2)n1 13124969 BGEQLFZGFNMJFG-UHFFFAOYSA-N 382.744 5.527 0 50 GKAA aggregator O=C(O)c1cccc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]21 168101103 MTSJXIFTQHGXLS-OHUKFJGISA-N 387.401 5.700 0 50 GKAA COC(=O)c1cc(-c2ccc(C)cc2)nc(-c2ccc(Br)cc2)c1 328578961 BWGNQTHZVFVWIP-UHFFFAOYSA-N 382.257 5.273 0 50 GKAA O=C(Nc1ccc(Br)cc1F)C(c1ccccc1)c1ccccc1 1184698 VJJOKXMCEMFHKM-UHFFFAOYSA-N 384.248 5.359 0 50 GKAA COc1ccc(OCCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 1778330 HMMHDAXHWWIQIZ-UHFFFAOYSA-N 387.785 5.165 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)ccc4o3)c2)c(C)c1 1837769 GCZJHOYDUAAIPV-UHFFFAOYSA-N 390.870 6.326 0 50 GKAA CCn1c2ccccc2c2cc(CNCCc3ccc(OC)c(OC)c3)ccc21 2770600 JEZNITQBLUVHEL-UHFFFAOYSA-N 388.511 5.164 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1ccccc1C)Nc1ccccc1-2 2882463 XZFLZBWIEVOPDA-LJQANCHMSA-N 378.501 5.242 0 50 GKAA COc1ccc(CNc2cc(-c3ccccc3)ccc2OC)cc1Br 2894011 XZYCYKANNQVFIK-UHFFFAOYSA-N 398.300 5.745 0 50 GKAA CCCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2 2911901 GXULNDKHKCZHAB-DAMWEWLOSA-N 390.512 5.275 0 50 GKAA CCCCCc1nnc(NC(=O)c2ccc(-c3ccc(OC)cc3)cc2)s1 3208356 RORVAFGXXQSYRV-UHFFFAOYSA-N 381.501 5.199 0 50 GKAA CCOC(=O)c1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)cc1 4512677 HTKGDMFEOGQNGG-UHFFFAOYSA-N 383.831 5.337 0 50 GKAA c1ccc2c(c1)O[C@H](c1ccncc1)N1N=C(c3ccc4ccccc4c3)C[C@@H]21 4906272 GMMXTGPWIQNKIJ-UKILVPOCSA-N 377.447 5.477 0 50 GKAA CCOc1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 4993635 JPYBTXRPDWPCGC-UHFFFAOYSA-N 375.346 5.616 0 50 GKAA COC(=O)c1ccccc1Sc1nc(-c2ccccc2)nc2ccsc12 5675228 PTIREDDVYFMLJC-UHFFFAOYSA-N 378.478 5.296 0 50 GKAA S=c1[nH]nc(CCn2c3ccccc3c3ccccc32)n1C1CCCCC1 5858010 IJQULVXOXZHRAV-UHFFFAOYSA-N 376.529 5.796 0 50 GKAA O=C(c1cc(F)ccc1F)[C@H]1CCCN(Cc2cccc(C(F)(F)F)c2)C1 11720733 OLWUGPIWSFEMPD-AWEZNQCLSA-N 383.360 5.079 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C(=O)C4CCCC4)C3)c2)c1 12301475 OGUULJPRAIBVMF-JOCHJYFZSA-N 390.527 5.029 0 50 GKAA O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 13320422 PLQDSSMHQJBDMO-UHFFFAOYSA-N 397.611 5.987 0 50 GKAA C[C@@H](Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl 38252749 URFUZAZEKBBCEY-ZCFIWIBFSA-N 380.044 5.012 0 50 GKAA in-vitro CN(Cc1c(Cl)cccc1Cl)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125202 YDAQWDWIUDGSBR-OAQYLSRUSA-N 397.305 5.519 0 50 GKAA Cc1csc(-c2ccc(NC(=O)N(C)[C@@H](C)c3cc4ccccc4o3)cc2)n1 170616096 SAGDDPCVJOBDTM-HNNXBMFYSA-N 391.496 6.090 0 50 GKAA Cc1ccc(C(=O)Nc2cc3nn(-c4ccccc4)nc3cc2Cl)c(Cl)c1 1111727 QJSNRNUJXIXYKL-UHFFFAOYSA-N 397.265 5.288 0 50 GKAA COc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3C)o2)cc1Cl 1161315 OZYWGSVITFWVQE-UHFFFAOYSA-N 376.239 5.823 0 50 GKAA O=C(c1ccco1)N(c1ccccc1)[C@H](Cc1ccccc1)c1ccc(F)cc1 1199624 VBDGFJOCULXQGB-HSZRJFAPSA-N 385.438 6.050 0 50 GKAA COc1ccc(Br)cc1C(=O)Nc1cc(Cl)cc(Cl)c1 1209610 SRNPZQWZUDFFFR-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1F 1797499 MWFSJBSZYGQBPV-UHFFFAOYSA-N 388.438 6.131 0 50 GKAA Cc1cccc(N2CCN(c3cccc(C)c3)C2c2ccc(Cl)cc2Cl)c1 2054542 ZWGMFTCSMOWWNX-UHFFFAOYSA-N 397.349 6.636 0 50 GKAA COc1cccc(-c2coc3c(C)c4oc(=O)cc(-c5ccccc5)c4cc23)c1 2115026 WZOGQUJSRHNGRQ-UHFFFAOYSA-N 382.415 6.190 0 50 GKAA biogenic O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCc2ccccc2C1 2820417 KKKIYWRGJAGQGB-UHFFFAOYSA-N 386.882 5.411 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1 2991802 LPLQUCXWGDEGCL-UHFFFAOYSA-N 397.478 5.953 0 50 GKAA Clc1ccc(-c2csc3ncnc(Oc4ccc5ccccc5c4)c23)cc1 4183591 LOWOBLSXTSHRSY-UHFFFAOYSA-N 388.879 6.957 0 50 GKAA Oc1ccc(/C=C/c2ccc3cccc(OCc4ccccc4Cl)c3n2)cc1 4660137 AEJXYHWZCPJHLX-XYOKQWHBSA-N 387.866 6.343 0 50 GKAA Clc1ccc(-c2csc3nc(-c4ccccc4)c(-c4ccccc4)n23)cc1 5313453 AEHLLHCTTBFXEK-UHFFFAOYSA-N 386.907 7.050 0 50 GKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN12 5469958 LZBHSVAGOMLYBQ-YOEHRIQHSA-N 377.307 5.180 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3cn(C)nc3C)c3cccc(C)c3n2)cc1C 6789537 BQWJXQYXQRFOJD-UHFFFAOYSA-N 384.483 5.121 0 50 GKAA O=C(Nc1ccc(Oc2cccnc2)cc1)C1CCN(CC2CCCCC2)CC1 11665464 POZCOJFTWSNHHM-UHFFFAOYSA-N 393.531 5.105 0 50 GKAA Cc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)s1 12304178 VDWYWIHJZIJUFW-JOCHJYFZSA-N 397.632 5.498 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)[n+](C3CCCCC3)c(-c3ccccc3)c2)cc1 15770100 JLGZBVIJAURAEY-UHFFFAOYSA-N 390.550 7.480 0 50 GKAA Fc1cccc(CN2CCC[C@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c1F 19635614 IJCIJYGWMXGSKW-AWEZNQCLSA-N 389.396 5.013 0 50 GKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2c(Cl)cccc2Cl)c1 20608231 QMXBTLQBGCHKGD-UHFFFAOYSA-N 391.254 5.430 0 50 GKAA COc1cc(-c2ccc(C)s2)cc2c1OCCN(Cc1cccc(F)c1)C2 299795283 MOVVKXLDXIXYJV-UHFFFAOYSA-N 383.488 5.266 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc(C2CCCC2)n1 2325852552 KSROZTOFUJBUAM-UHFFFAOYSA-N 391.492 5.986 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1c(Cl)cccc1Cl 2325871580 QTMJVIJITOFTCO-IBGZPJMESA-N 385.294 5.448 0 50 GKAA COC(=O)[C@@H](C)Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 953516 IKHCYIRBISLOIB-MRXNPFEDSA-N 383.488 5.126 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1 1179297 QQLQEOXOSQXYRL-UHFFFAOYSA-N 398.743 5.714 0 50 GKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1ccccc1 1186283 ZOGHSVWYRWQDAM-UHFFFAOYSA-N 389.505 5.090 0 50 GKAA COc1cccc(C(=O)Nc2cc(-c3nc4cc(C)c(C)cc4o3)ccc2C)c1 1212940 XHBZVKGDMAAJDO-UHFFFAOYSA-N 386.451 5.681 0 50 GKAA O=C1O[C@@H](c2ccc(Br)cc2)C2(CCCC2)C(=O)C12CCCCC2 1440400 UZIUVMKALGBYFK-INIZCTEOSA-N 391.305 5.127 0 50 GKAA CCOP(=O)(Cc1ccc(CP(=O)(OCC)OCC)cc1)OCC 1737461 XTKQUBKFKSHRPS-UHFFFAOYSA-N 378.342 5.219 0 50 GKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCCC2)CCCC3)cc1 2190051 LYQAMOMUOOGEDA-UHFFFAOYSA-N 396.556 5.204 0 50 GKAA COc1ccc(OC)c(Nc2nc(-c3ccccc3F)nc3ccccc23)c1 2205449 KARBXNRTAMAYQS-UHFFFAOYSA-N 375.403 5.197 0 50 GKAA CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc4ccccc4c3)ccc12 2299574 WETQYCIEKUQNJM-UHFFFAOYSA-N 386.447 5.551 0 50 GKAA O=C(COc1ccc2ccccc2c1)NCCC(c1ccccc1)c1ccccc1 2747476 UCKSUHJVTJYCBT-UHFFFAOYSA-N 395.502 5.557 0 50 GKAA Cc1ccc2nsnc2c1NC(=O)c1ccc(-c2cccc(Cl)c2C)o1 6216645 GIAWLAPNYSKGKC-UHFFFAOYSA-N 383.860 5.474 0 50 GKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)cc1 12196922 ZGLHBGXXZMWRQQ-NQIIRXRSSA-N 380.831 5.184 0 50 GKAA C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 38231587 SQFQJKZSFOZDJY-CVGLIYDESA-N 394.643 7.251 0 50 GKAA in-vitro,metabolite Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5cccc(C(=O)O)c5)(C4)C2)C3)cc1 100497265 YMTISLCQXGXNOZ-LYBIEXDWSA-N 389.495 5.170 0 50 GKAA Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C=O)s3)cc2)cc1 225173207 MUQFSLMELVMDSR-UHFFFAOYSA-N 383.516 7.314 0 50 GKAA COc1cccc(-c2nc(C(=O)Nc3cccc(C)c3Cl)cs2)c1OC 225433304 MDUDTACRGKWFNA-UHFFFAOYSA-N 388.876 5.041 0 50 GKAA CC(C)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc([C@@H]2CCCO2)s1 1506398795 UPVSGIWNJPWPRH-IBGZPJMESA-N 382.529 5.174 0 50 GKAA C[C@@H]1CCCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799197 QQCWTRRIVUDQNF-MRXNPFEDSA-N 386.524 5.657 0 50 GKAA COc1cc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)c(OC)cc1O 2325852536 KECRSWMYDQXDQY-UHFFFAOYSA-N 391.854 5.945 0 50 GKAA Clc1ccc(-c2csc3ncnc(Oc4ccc5c(c4)OCO5)c23)cc1 632102 JVOOPUOXXQJPJV-UHFFFAOYSA-N 382.828 5.533 0 50 GKAA CSc1ccc(Cl)c(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 1064355 RKXAAYPTSRLYCU-UHFFFAOYSA-N 384.932 5.352 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccc(F)cc2)s1 1258025 VUWZTWAIATTZPI-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)CCc3ccccc3)c3ccccc3n2)o1 2754844 VVTPLLNBWDPVAI-QGZVFWFLSA-N 384.479 5.554 0 50 GKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1sc2ccccc2c1Cl 2842207 XJCQSXGLTSQDDA-UHFFFAOYSA-N 390.213 6.479 0 50 GKAA O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)Nc1ccccc1Cl 2984588 KNCJAWADPWNYFD-UHFFFAOYSA-N 379.843 5.734 0 50 GKAA Fc1ccccc1-n1ncc2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc21 20604380 GMTFHCQLLULNRQ-UHFFFAOYSA-N 391.755 5.899 0 50 GKAA CCC(C)(C)OCCC[C@]1(O)c2ccccc2Sc2ccc(Cl)cc21 44122749 RPSIKKZCODIWEH-NRFANRHFSA-N 376.949 6.026 0 50 GKAA CC(C)=C1[C@H]2CC[C@H]1C1=C2[C@H]2C(=C(C)C)[C@H]1[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12 101004188 GWBBNCMNRWNXGB-UPESVOFXSA-N 385.507 5.061 0 50 GKAA COc1cccc([C@@H]2CCCN2C(=O)c2cccc(-c3cc(C)cc(C)n3)c2)c1 299788296 TZNVLBGNGAOJKO-DEOSSOPVSA-N 386.495 5.351 0 50 GKAA Cc1ccc(Cc2cnc(NC(=O)c3ccc(Br)cc3)s2)cc1 625247 ZWFVBGZIHKOTTL-UHFFFAOYSA-N 387.302 5.057 0 50 GKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(COc2cccc(Cl)c2)o1 679949 WYIBEZAWRLELDG-CQSZACIVSA-N 399.849 5.633 0 50 GKAA O=C(Nc1ccc(Br)cn1)c1sc2cc(F)ccc2c1Cl 1002508 GKDZXLACXNMICF-UHFFFAOYSA-N 385.645 5.104 0 50 GKAA Cc1ccc2oc(C(=O)Nc3nnc(SCc4ccccc4)s3)c(C)c2c1 1128132 NLBTXGMIQXMGDQ-UHFFFAOYSA-N 395.509 5.446 0 50 GKAA O=C1S/C(=C/c2ccccc2C(F)(F)F)C(=O)N1c1ccc(Cl)cc1 2119645 VSDXKSGEJJXLEB-NTEUORMPSA-N 383.778 5.600 0 50 GKAA Cc1ccc([C@](O)(c2ccccc2)[C@@](O)(c2ccccc2)c2ccc(C)cc2)cc1 2165803 YOCSNHRJFCUGEU-VSGBNLITSA-N 394.514 5.475 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1nnc(CSc2ccc(Cl)cc2)s1 2331589 JOAFDNCQXKOPEE-UHFFFAOYSA-N 394.884 5.267 0 50 GKAA CCCCC(=O)N(c1nc(-c2ccccc2)c(CCC)s1)c1ccccc1F 2838825 UYBCQSQURJPYOQ-UHFFFAOYSA-N 396.531 6.757 0 50 GKAA CCCCSc1nc2c(c(=O)n1-c1ccccc1)C(C)(C)Cc1ccccc1-2 4652671 FHNMCTOAVZSKAD-UHFFFAOYSA-N 390.552 5.625 0 50 GKAA COc1ccc(OC)c(NC(=O)c2cc3cc4ccc(C)cc4nc3s2)c1 4885951 DGQIEHGFGKICLR-UHFFFAOYSA-N 378.453 5.027 0 50 GKAA COc1ccc(-c2ccc(C(=O)N3CCC[C@@H](c4ccccc4)CC3)cn2)cc1 71439475 FRYCUUBBDNHBLX-HXUWFJFHSA-N 386.495 5.167 0 50 GKAA O=C(C1CC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1 95524553 KSQKYBHTPPDMBW-HXUWFJFHSA-N 384.401 5.071 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 139768198 MTSJXIFTQHGXLS-LQOLNCQKSA-N 387.401 5.700 0 50 GKAA O=C(Nc1ccc2[nH]ccc2c1)[C@@H](Oc1ccc(F)c(F)c1)c1ccccc1 170626355 AKMTVPCXNGQEEC-NRFANRHFSA-N 378.378 5.205 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257355347 AHWOEMBXZXGDBQ-VVGDUVIPSA-N 396.659 7.619 0 50 GKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257358258 SMEROWZSTRWXGI-UPACSUOZSA-N 376.581 5.507 0 50 GKAA Cc1ccc(-c2[nH]c3ccccc3c2[C@H]2CCC(=O)N2CCCOC(C)C)cc1 334163615 YWZMXEWONXAXHU-JOCHJYFZSA-N 390.527 5.622 0 50 GKAA Cc1ccc(C(=O)CCC(=O)N[C@H]2CCC(C)(C)C[C@@H]2c2ccccc2)s1 1875329095 DJYPXKAISMJVFZ-MOPGFXCFSA-N 383.557 5.498 0 50 GKAA O=C(Nc1ccc(-c2noc(-c3cccs3)n2)cc1)c1cccc(Cl)c1 1086061 HVWNHYPALTZZOH-UHFFFAOYSA-N 381.844 5.371 0 50 GKAA O=C(NCc1ccccc1Cl)C1CCN(Cc2cccc3ccccc23)CC1 1179395 YNWQUVPMWVHMNO-UHFFFAOYSA-N 392.930 5.022 0 50 GKAA Cc1cccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c1 1182643 SDKGKSWCKLZBSU-UHFFFAOYSA-N 399.313 5.038 0 50 GKAA O=C1OC(c2ccccc2)=NC1=C1C=C(c2ccccc2)OC(c2ccccc2)=C1 2026761 IXOAARSBGMKNQN-UHFFFAOYSA-N 391.426 5.357 0 50 GKAA Cc1ccc(C)c(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 2078705 BRLIXSWAVMEEDG-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)c1sc2cccc(Cl)c2c1Cl 2088798 KUXGAGOFPMZGLG-UHFFFAOYSA-N 391.106 6.767 0 50 GKAA Clc1cccc(Cl)c1CSc1nnc(SCc2ccccc2)s1 2260363 STXYSNDNAOLCSG-UHFFFAOYSA-N 399.393 6.430 0 50 GKAA c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 2571295 PQNONPNCFJTPJQ-UHFFFAOYSA-N 398.529 7.023 0 50 GKAA c1ccc(CSc2ccc(-c3ccc(SCc4ccccc4)cc3)cc2)cc1 2836073 LLKQTWVVKGWCAW-UHFFFAOYSA-N 398.596 7.938 0 50 GKAA COc1ccc([C@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 2846735 PNNMBHBASGXGPN-AREMUKBSSA-N 393.486 5.882 0 50 GKAA CSc1ccccc1C(=O)Nc1ccc(CSc2ccccc2)cc1C 2879433 LLLWOYYNJOKBCY-UHFFFAOYSA-N 379.550 6.262 0 50 GKAA CCc1sc(Nc2c(Cl)cccc2Cl)nc1-c1ccc(Cl)cc1 3108485 DHMJLTXKSFZBSS-UHFFFAOYSA-N 383.731 7.076 0 50 GKAA CC1(C)Oc2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)cc2O1 4783829 VELZBXSAXBPWSB-UHFFFAOYSA-N 396.446 5.661 0 50 GKAA Cc1ccc(C)c(NC(=O)CCCCCCCCCC[C@H]2COCCO2)c1 4977194 OLKFJRYVAFTCJR-NRFANRHFSA-N 375.553 5.558 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3sccc3C)C2)n1 14992167 VFSOFEUHNODUGY-SFHVURJKSA-N 381.520 5.341 0 50 GKAA O=C(O)c1cccc(N2C(=O)c3cc4ccccc4c(-c4ccccc4)c3C2=O)c1 16133898 MFMLTGQVTHAILS-UHFFFAOYSA-N 393.398 5.006 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)cc1 20615266 NXGOBCXGFOHGML-UHFFFAOYSA-N 393.393 5.340 0 50 GKAA S=C1NC(C23CC4CC(CC(C4)C2)C3)=C[C@@H](c2ccc(Cl)cc2Cl)N1 50097615 XDYJTOAEOCFCDO-DEMYODCQSA-N 393.383 5.613 0 50 GKAA CCCCCCOc1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1 55292135 KOYJRKYBCPXUFH-UHFFFAOYSA-N 386.967 5.621 0 50 GKAA C/C(O)=C\[C@@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 102278059 CEVXCHCMAWNTAB-WIMDODNTSA-N 389.282 5.715 0 50 GKAA Brc1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1 114581983 RDSDKECSKZPOLF-UHFFFAOYSA-N 385.304 7.450 0 50 GKAA in-vitro CC(C)Cc1ccc([C@@H](C)CNC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1 222216932 HGZUHWKYYYSULF-PVUAYWKYSA-N 387.995 5.683 0 50 GKAA O=C(N[C@@H]1CCC[C@@H](c2cccc(Cl)c2)C1)c1cc(O)nc2ccccc12 1875340981 BHPOLRYGTJWISS-NVXWUHKLSA-N 380.875 5.050 0 50 GKAA Clc1ccc([C@H]2C[C@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1 631180 ZJUKRSHFBZPEKF-HZPDHXFCSA-N 379.678 5.385 0 50 GKAA O=C(Oc1cccc(Nc2ncnc3ccccc23)c1)c1ccccc1Cl 949622 RCXVWLCVTINCAH-UHFFFAOYSA-N 375.815 5.246 0 50 GKAA Cc1cc(C)cc(NC(=O)c2ccc(CSc3nc4ccccc4o3)cc2)c1 1114157 KNWIAAUFAODCON-UHFFFAOYSA-N 388.492 5.989 0 50 GKAA Brc1c(OCc2nc(-c3ccccc3)no2)ccc2ccccc12 1124177 NEVBBTUVVUHIPA-UHFFFAOYSA-N 381.229 5.231 0 50 GKAA COc1ccc(OC)c(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1 1217208 SCLPZASGAOAIIC-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)c(C)c2)csc1NC(=O)c1ccccc1F 1791605 BKHBXKSMARWUQA-UHFFFAOYSA-N 397.471 5.600 0 50 GKAA CCn1c2ccccc2c2cc(CNc3ccc(Br)c(C)c3)ccc21 2466102 CQKKGRODHHTJHH-UHFFFAOYSA-N 393.328 6.497 0 50 GKAA CCOC(=O)[C@H](Nc1cc2oc3ccccc3c2cc1OC)c1ccccc1 3251774 JCYYPDBUMUSURW-JOCHJYFZSA-N 375.424 5.311 0 50 GKAA Cc1cc(-c2noc(C(c3ccccc3)c3ccccc3)n2)c2ccccc2n1 4717613 PUGQNJAJHJEFRK-UHFFFAOYSA-N 377.447 5.773 0 50 GKAA CCc1sc(NC(=O)c2ccc(NC(=O)C(C)C)cc2)nc1-c1ccccc1 4723581 CDYNBLYFBMSKSV-UHFFFAOYSA-N 393.512 5.219 0 50 GKAA Cc1ccc(C)c(-c2cc(-c3nnc(S)n3CC(C)C)c3ccccc3n2)c1 17079373 GSOPIYKBLUVFDJ-UHFFFAOYSA-N 388.540 5.722 0 50 GKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1cccc(Cl)c1 17081637 FDMDVSRMXGPYSR-UHFFFAOYSA-N 398.940 5.684 0 50 GKAA Cc1cccc(C)c1-n1nnnc1[C@@H](Nc1ccccc1)c1ccccc1Cl 22203783 MQEGJZIFQJOXMW-FQEVSTJZSA-N 389.890 5.134 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCN(c2ccccc2)CC1 55242964 KPTQPTPKQCOGAA-UHFFFAOYSA-N 383.495 5.125 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2ccc([C@@H]3CCCO3)s2)cn1 952983264 PHIXCTYYLBEXNV-KRWDZBQOSA-N 396.468 5.048 0 50 GKAA COc1ccc2c(c1)CC[C@@H](Nc1ncnc3sc(-c4ccccc4)cc13)C2 2325854254 VGXIPBHICPHHGU-GOSISDBHSA-N 387.508 5.336 0 50 GKAA Cc1ccc(Nc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)cs2)cc1 1017799 ZHWLYDIPNMBASP-UHFFFAOYSA-N 385.492 6.114 0 50 GKAA Cc1ccc(-n2cc(-c3ccccc3)c3c(NCc4cccnc4)ncnc32)cc1 1110286 SDPWVUARKSHHGK-UHFFFAOYSA-N 391.478 5.403 0 50 GKAA COc1ccc(COc2ccc3c(=O)c(-c4ccccc4OC)coc3c2)cc1 1129448 MFRNQUFMSVXSOG-UHFFFAOYSA-N 388.419 5.056 0 50 GKAA biogenic O=c1cc(-c2ccc(Br)cc2)nc(-c2ccc(Cl)cc2Cl)o1 1182796 SSOBRTHNWIIYPB-UHFFFAOYSA-N 397.055 5.438 0 50 GKAA Cc1cccc(C(=O)N2c3c(C)cccc3[C@H](Nc3ccccc3C)C[C@@H]2C)c1 2067418 XWIFCXBXMIJLQW-GBXCKJPGSA-N 384.523 6.204 0 50 GKAA CCOc1ccc2c(c1)-c1c(sn(-c3ccc(C)cc3)c1=S)C(C)(C)N2 2372254 BBRDFOXSAWDNFE-UHFFFAOYSA-N 382.554 6.303 0 50 GKAA Cc1cccc(-c2nnc(NCC(=O)c3ccc(Cl)c(Cl)c3)s2)c1 2598269 RZRMTBHJRLVTKV-UHFFFAOYSA-N 378.284 5.115 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(C)c4)nc3c2)c(Cl)c1 2997688 JXKRQEMMVZHNMF-UHFFFAOYSA-N 390.870 6.326 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1ccccc1C(F)(F)F 6401723 ODJXIUVAQUSCDL-UHFFFAOYSA-N 395.475 5.317 0 50 GKAA CSc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C(C)(C)C)C4)cc1 11363904 GYPCRNKNEJGEEK-CYBMUJFWSA-N 384.570 5.525 0 50 GKAA Cc1c([C@@H](C)NCc2cccc(OCc3ccccc3)c2)cnn1-c1ccccc1 12476075 ALFHSBRLQQHFBI-HXUWFJFHSA-N 397.522 5.611 0 50 GKAA Cn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)c(Cl)c1 17078612 TUMLJHLIRZUFOS-UHFFFAOYSA-N 384.719 5.735 0 50 GKAA c1ccc2c(c1)C1CC3(CC4c5ccccc5C3c3ccccc34)C2c2ccccc21 71784977 GWLNLOGZSFTOJJ-UHFFFAOYSA-N 396.533 7.335 0 50 GKAA O=C(Nc1ccccc1Cl)[C@@H]1[C@@H]2Cc3ccccc3[C@H]2ON1c1ccccc1 245328133 RYPWPELNYBBKEN-YUXAGFNASA-N 390.870 5.013 0 50 GKAA C[C@@H]1CCCC[C@@H]1OC(=O)NCCCCCCNC(=O)O[C@H]1CCCC[C@H]1C 254700462 GSDPJKQTOQPSIY-ZRNYENFQSA-N 396.572 5.157 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257348510 GMYIQXIETNKRRM-IMOWXYLUSA-N 388.680 7.469 0 50 GKAA Cc1cc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)nc(C2CC2)n1 1776004159 HPLQQXRPHYDXSQ-UHFFFAOYSA-N 393.918 6.337 0 50 GKAA O=C(CSc1nc(C2CCCCC2)n(-c2ccccc2)n1)Nc1ccccc1 2325704772 ZKNCLYYKCDTYBR-UHFFFAOYSA-N 392.528 5.046 0 50 GKAA Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)c1 1006450 BWTVZHZAHIXBLB-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(Br)c1 1125109 IFCSTWJHPHWYIO-CYBMUJFWSA-N 376.294 5.153 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)o2)cc1 1144536 BIMIOTOMWNYXEW-UHFFFAOYSA-N 395.455 5.081 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Br)c1cccc2ccccc12 1186335 UZCBNCFRHGBFLR-UHFFFAOYSA-N 394.190 5.873 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1Cl 1189531 PUEOGQCFCLQOJC-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2cc(Cl)cc(Cl)c2)n1 1389613 NGSSSYCPVYBROR-UHFFFAOYSA-N 381.646 5.286 0 50 GKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCc2ccccc21 1460391 VQUOMYGBYJDLRK-UHFFFAOYSA-N 385.854 5.153 0 50 GKAA CSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2 2054767 WZSITMSOIAXCNX-UHFFFAOYSA-N 380.557 5.505 0 50 GKAA biogenic O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1cccc2ccccc12 2069182 RJXMDIOQFGZSTF-UHFFFAOYSA-N 398.849 6.554 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 2877742 XGMJUAGWWWNUIM-UHFFFAOYSA-N 397.927 6.202 0 50 GKAA COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2cccc3ccccc23)cc1 2955064 NSNUDPGEKKBSIG-DEOSSOPVSA-N 380.447 5.620 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3cccs3)cc(-c3cccnc3)nc12 6399464 RUKSIGHMTAAVOE-UHFFFAOYSA-N 393.899 5.250 0 50 GKAA COc1ccc([C@H](C)N(C)Cc2nc(-c3cc(C)c(OC)cc3C)oc2C)cc1 12583713 MTWVVMWVYZGCGN-KRWDZBQOSA-N 394.515 5.477 0 50 GKAA CCCCn1nc(C)c2c(C(=O)OC)cc(-c3ccc(Cl)cc3Cl)nc21 13961148 ZFONAUTYVGGEGU-UHFFFAOYSA-N 392.286 5.300 0 50 GKAA COc1cccc2c1O[C@@H](C1CCCCC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 39574337 PXNUSHKVIZZUSE-OFNKIYASSA-N 396.918 5.799 0 50 GKAA COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC 575624003 PEKZLFZZBGBOPJ-UHFFFAOYSA-N 387.439 5.491 0 50 GKAA in-vitro CC(C)c1cccc(N(CCO)Cc2cc3ccc(Br)cc3[nH]2)c1 1875359000 QEMVJVIFCRCVIX-UHFFFAOYSA-N 387.321 5.053 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc2ccccc2o1 841552 PVRWEHPOPASQNS-UHFFFAOYSA-N 384.460 6.270 0 50 GKAA O=C(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Br)cc1 1164717 ADQHBTYPTJIIIY-UHFFFAOYSA-N 398.325 5.994 0 50 GKAA Cc1ccc(-n2c(SC/C=C/c3ccccc3)nc3ccccc3c2=O)cc1 1759228 DBTXBAQHQFUCFL-JXMROGBWSA-N 384.504 5.500 0 50 GKAA O=c1c(-c2ccccc2Cl)coc2cc(OCc3ccc(Cl)cc3)ccc12 1770835 WPQYXLURZIEIIH-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA biogenic O=C(/C=C/c1ccc(F)cc1)NCCSCc1c(Cl)cccc1Cl 2814397 ZFFNDJZSTVFZDJ-RMKNXTFCSA-N 384.303 5.195 0 50 GKAA O=C(Nc1ccc(-c2ccccc2)cc1)c1sc2cccc(Cl)c2c1Cl 4832753 XFVQQAHPRVDZEU-UHFFFAOYSA-N 398.314 7.127 0 50 GKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@H](c1ccccc1)C2 4912584 ZWBZQYWHWKMKGK-LJQANCHMSA-N 393.527 5.617 0 50 GKAA CCc1c(-c2ccc(Cl)cc2)[nH]c(=S)n1-c1c(Cl)cccc1Cl 5313484 RQXCJBRDHOKECN-UHFFFAOYSA-N 383.731 6.724 0 50 GKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3cccc(OC)c3)s2)c1 13549161 LIDZYGBANSJGMJ-UHFFFAOYSA-N 398.488 5.037 0 50 GKAA Cc1ccc(NC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1Cl 17079041 FRERLUYKTLANAZ-UHFFFAOYSA-N 387.266 6.738 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1 20615420 XNCRRZOGHUXCAZ-UHFFFAOYSA-N 389.449 6.465 0 50 GKAA CCCCCC[C@@H](C)OC(=S)Oc1cc(Cl)nnc1-c1ccccc1 49588631 NOWABVOKXAGLOY-CQSZACIVSA-N 378.925 5.836 0 50 GKAA COC(=O)c1cc(-c2ccccc2Cl)n(Cc2cccc(Cl)c2C)n1 1875343173 SNJREPSHJFQVEM-UHFFFAOYSA-N 375.255 5.000 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(F)cc3)c2)cc1 813222 GJCFMWNBOHFGLF-UHFFFAOYSA-N 390.458 5.628 0 50 GKAA COc1ccc(-c2noc(-c3ccccc3C(=O)Nc3cccc(C)c3C)n2)cc1 1059183 JCOKJGQSEKZUGX-UHFFFAOYSA-N 399.450 5.281 0 50 GKAA CCOc1ccccc1[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2ncnn21 1131529 YOHOXIAXOLRZCY-DLBZAZTESA-N 389.286 5.130 0 50 GKAA CCCCOc1ccccc1NC(=O)[C@H](C)Oc1ccc(-c2ccccc2)cc1 1787246 CMAUFXJRSLGXGQ-IBGZPJMESA-N 389.495 5.939 0 50 GKAA Fc1cccc(Cl)c1CSc1nnc(-c2ccc(Cl)cc2Cl)o1 1948621 ZLRZZEWOCFICTR-UHFFFAOYSA-N 389.666 6.128 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c3occ(-c4ccc(F)cc4)c3cc12 2225241 CSQNRWTWRPIAKV-UHFFFAOYSA-N 398.433 6.553 0 50 GKAA COc1ccc(C(=O)c2ccccc2)c2c(O)ccc(C(=O)c3ccccc3)c12 2269692 KFXUIMHIDKSHLH-UHFFFAOYSA-N 382.415 5.016 0 50 GKAA COc1ccccc1C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 2877738 CUHLSCSFIKYISH-UHFFFAOYSA-N 392.402 5.014 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2ccc(Cl)c(C)c2)c(OC)c1 2985292 ANPBRWRDVMUWHV-SNAWJCMRSA-N 376.880 5.165 0 50 GKAA Brc1ccc(C2=NN(c3ccccc3)[C@H](c3cccs3)C2)cc1 4021029 OXRJNZPSRSCDCT-SFHVURJKSA-N 383.314 5.866 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C(=O)C4CCCC4)C3)c2)c1 12301477 OGUULJPRAIBVMF-QFIPXVFZSA-N 390.527 5.029 0 50 GKAA Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 25576810 QDQIMBMMYZDFDX-VPUSJEBWSA-N 390.486 6.391 0 50 GKAA Cc1cc(NC(=O)N2CCC[C@@H]2c2cc(C(C)C)no2)ccc1Br 35511473 QRZYREQXFKYXAE-MRXNPFEDSA-N 392.297 5.238 0 50 GKAA COc1ccc(C(C)C)cc1-c1c(-c2ccccc2)ncn1Cc1nnc(C)o1 65405619 IYIAKIPCYVFMDS-UHFFFAOYSA-N 388.471 5.089 0 50 GKAA CCc1ccc(CN(C(=O)c2cc(-c3ccc(C)cc3)on2)c2ccccn2)cc1 1775976243 PRIVSMGTJCVCJF-UHFFFAOYSA-N 397.478 5.454 0 50 GKAA O=C(NCc1ccc(Cl)cc1)N[C@H]1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306307 ZXIGUOKFGCNFJB-AEFFLSMTSA-N 396.840 5.494 0 50 GKAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)C1(C)C 1875330469 YQCBMIKOSHAVHW-XLIONFOSSA-N 376.525 6.140 0 50 GKAA CC(C)(C)Cc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1 987061 TWAISENNECLODI-UHFFFAOYSA-N 379.529 5.287 0 50 GKAA COc1cc(OC)c(NC(=O)C2c3ccccc3Oc3ccccc32)cc1Cl 1055152 IETYAMYFDRABES-UHFFFAOYSA-N 395.842 5.234 0 50 GKAA Cc1ccc(-c2nnc(S[C@H](C(=O)c3ccccc3)c3ccccc3)o2)cc1 1107353 WMEKAPXKGWIMJF-NRFANRHFSA-N 386.476 5.761 0 50 GKAA O=S(=O)(Nc1ccc(Oc2ccccc2)cc1)c1cc(Cl)ccc1Cl 1157200 HFLNUGYYRIKBLV-UHFFFAOYSA-N 394.279 5.587 0 50 GKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1 1204380 LKUCXRGQKNNUCD-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA Cc1ccc(C(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2C)cc1 2606413 LNNWMKJOMMCFAH-UHFFFAOYSA-N 384.431 5.339 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)n3nc(C)c(Br)c3n2)s1 2786825 KSMQSYGMNBTKDJ-UHFFFAOYSA-N 390.228 5.110 0 50 GKAA CC(C)(C)c1ccc(OCC(=O)Nc2ccc(F)cc2F)c(Br)c1 2848432 QFJNIWCCIMJHRR-UHFFFAOYSA-N 398.247 5.042 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c(Cl)c1 2960462 APRVZBGAPAFMOP-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cn1c(SCc2nc3ccccc3n2Cc2ccccc2)nc2ccccc21 2978675 WHKFHILJJFAUNX-UHFFFAOYSA-N 384.508 5.264 0 50 GKAA Cc1cc(C)c2nc(-c3ccc(Cl)cc3)cc(C(=O)N3CCCCC3)c2c1 3105349 RAKWAAOMJAGDLI-UHFFFAOYSA-N 378.903 5.798 0 50 GKAA Fc1ccccc1[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 6337054 BCKRGHLZGVAVNY-PXNSSMCTSA-N 384.863 5.783 0 50 GKAA CCCCc1ccc(-n2c(S)nnc2Cc2c(F)cccc2Cl)cc1 6390669 GBQSGVHCCWJQFM-UHFFFAOYSA-N 375.900 5.282 0 50 GKAA O=C(Oc1cccc2ccncc12)c1cn(CC2CCCCC2)c2ccccc12 95803977 FJGFHRZBBWREEK-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro 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](C)[C@]2(C)C(C)=O)C1 253502124 CYQDBDOFCYSROZ-UBZGGISMSA-N 386.576 5.722 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C(=O)CCC[C@]4(C)[C@@H]3CC[C@@]12C 257346675 DLLMWILXSWQKHZ-YLCVQQGDSA-N 386.664 7.677 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257348420 FLHHWKQCKYOIHT-DPQNAFKWSA-N 384.648 7.453 0 50 GKAA Cc1nn(C(F)F)cc1-c1cccc(C(=O)N(Cc2ccsc2)C2CC2)c1 299800911 WEMJEAWZDDZQKS-UHFFFAOYSA-N 387.455 5.120 0 50 GKAA Cc1ccc(SC2(CNC(=O)[C@@H]3Cc4c(F)cc(C)cc4N3)CCCC2)cc1 2325863393 IBOYUTYDFMJZFN-NRFANRHFSA-N 398.547 5.000 0 50 GKAA CC[C@@H](C)c1ccccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 1109474 INVZDTZUPKVUJQ-LLVKDONJSA-N 386.706 6.178 0 50 GKAA CC[C@H](C)c1ccccc1NC(=O)c1ccccc1I 1137919 ZZSDSZYPBQNONC-LBPRGKRZSA-N 379.241 5.057 0 50 GKAA c1ccc(CCN2CCC(N[C@H](Cc3ccccc3)c3ccccc3)CC2)cc1 4022665 DPCQZDOBXFSWBU-HHHXNRCGSA-N 384.567 5.267 0 50 GKAA S=C(Nc1ccccc1)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 4883504 DFOXXGOFQFVBQJ-OAQYLSRUSA-N 391.927 5.888 0 50 GKAA O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 100648090 KEIGXFCCOVMGHT-HZPDHXFCSA-N 388.250 5.241 0 50 GKAA CC[C@@H]1CCC2=NN(c3nc(-c4ccccc4)cs3)[C@](O)(C(F)(F)F)[C@H]2C1 251611517 LAORYDCCCIFVJH-UVBSCNOISA-N 395.450 5.063 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)N1CCCCC1 1174982 WJEHTDYEIDGREW-UHFFFAOYSA-N 392.286 5.264 0 50 GKAA CCCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 1179661 VVNDAVXXAOOVSV-DHDCSXOGSA-N 382.268 5.700 0 50 GKAA COc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1Cl 1180463 HABCGCGDRAOWOE-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA CCCCOC(=O)c1ccc(NC(=O)c2c(Cl)ccc(Cl)c2OC)cc1 1787719 DMOUAPVWDMRWJU-UHFFFAOYSA-N 396.270 5.211 0 50 GKAA CCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Br)cc12 2078802 SYAMWHOPUGPBKX-UHFFFAOYSA-N 398.300 5.930 0 50 GKAA Cc1cccc(C)c1OCc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 2206276 GYVDHSCVMBTSBG-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA O=C(C[C@@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccccc1 2870020 CBTWGMLRBWYTOI-HXUWFJFHSA-N 398.275 6.014 0 50 GKAA O=C1C[C@@H](c2ccc(F)c(F)c2)c2cc(Br)c3ccccc3c2N1 2940807 PVJNUAISJZNXCC-ZDUSSCGKSA-N 388.211 5.355 0 50 GKAA O=c1c(-c2ccc(F)cc2)coc2cc(OCc3c(F)cccc3Cl)ccc12 2976878 HSNPIQOZGQXDRR-UHFFFAOYSA-N 398.792 5.971 0 50 GKAA biogenic c1ccc2c(c1)O[C@H](c1ccncc1)N1N=C(c3ccc4ccccc4c3)C[C@H]21 4906274 GMMXTGPWIQNKIJ-ILBGXUMGSA-N 377.447 5.477 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1sc2cc(Cl)ccc2c1Cl 5582984 NEVMJXBEVKHZTM-UHFFFAOYSA-N 391.106 6.767 0 50 GKAA Clc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)cc1 5739418 POSXOANVMSYICF-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCC[C@@H](C)C2)sc2c1CCCCCC2 5979968 CWPSWBXERZHVIN-CQSZACIVSA-N 394.606 5.013 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC[C@@H](C)C1 5980015 SGXNIGUTWREWTA-CQSZACIVSA-N 388.558 5.021 0 50 GKAA CC[C@H](NCc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1)c1ccncc1 12305044 JBXLFRFEWNLODG-VWLOTQADSA-N 396.538 5.792 0 50 GKAA CCCCCn1c(C)c(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21 13476540 CNTCHEBQQFICNR-UHFFFAOYSA-N 385.507 6.533 0 50 GKAA in-vitro Cc1cc(O[C@@H](C)C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)ccc1Cl 17076891 WPMAEQSUSQHVPH-LZDPXWSZSA-N 375.940 5.137 0 50 GKAA C[C@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)C1 17077664 ILZDUUXMEGHOKV-GASCZTMLSA-N 379.891 5.068 0 50 GKAA O=C(Oc1ccnc2ccccc12)c1cn(CCCCCF)c2ccccc12 95803971 DGYDJIOQSQDDAR-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro Cc1ccccc1[C@@H]1c2ccccc2O[C@@]2(c3ccccc3)[C@H]1C2(Cl)Cl 254384414 VQHQHLXDOMVBQJ-FSSWDIPSSA-N 381.302 6.219 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H](C(C)(C)O)CC[C@H]32)C1 257350137 UZEXBXSWRSSIFN-YUNWAQRHSA-N 376.581 5.348 0 50 GKAA O=C(c1ccc(Cl)c2ccccc12)c1cn(CCCCCO)c2ccccc12 299817110 CYMQEAJNLISWKK-UHFFFAOYSA-N 391.898 5.842 0 50 GKAA in-vitro Cc1ccc(-c2nnc(COC(=O)c3sc4cccc(F)c4c3C)o2)cc1 914798699 VWLZMBXBWRPYFP-UHFFFAOYSA-N 382.416 5.064 0 50 GKAA Clc1ccccc1CN(Cc1nc2ccccc2[nH]1)Cc1ccccc1Cl 1875362688 PGCPDXYZKGPZIY-UHFFFAOYSA-N 396.321 6.072 0 50 GKAA Cc1cc(O)c(Br)cc1NC(=O)c1csc(C2CCCCC2)c1 2325839755 DIEQBUIOUXMSII-UHFFFAOYSA-N 394.334 5.825 0 50 GKAA Cc1nnc(-c2cccc(Nc3ccc(-c4cccc(F)c4F)cn3)c2)s1 2356149716 SDGMQAJYUSMPBS-UHFFFAOYSA-N 380.423 5.597 0 50 GKAA CCN(CC)c1ccc(NC(=O)COc2ccc(Cl)cc2Cl)c(C)c1 682953 VFZHBLARMMVXTB-UHFFFAOYSA-N 381.303 5.166 0 50 GKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccccc1Cl)c1ccccc1 1119099 VVZAWTSDEZEVCE-OAHLLOKOSA-N 378.859 5.083 0 50 GKAA C[C@@H](CC(=O)Nc1ccc(I)cc1)[C@@H](C)c1ccccc1 1142922 GNSQQKWHXYPRFJ-UONOGXRCSA-N 393.268 5.060 0 50 GKAA CCOC(=O)c1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 1145574 KZEFPMVLVDTGMV-UHFFFAOYSA-N 398.311 5.042 0 50 GKAA CC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2)c1ccccc1 1199877 LMEONIJVZDOJFR-HOTGVXAUSA-N 398.572 5.130 0 50 GKAA O=C(/N=c1\[nH]c2ccccc2n1Cc1ccccc1Cl)c1ccc(Cl)cc1 1208996 KKNJFFIJQYMFAF-UHFFFAOYSA-N 396.277 5.066 0 50 GKAA CC1(C)CC=C(c2ccccc2)c2cc(/C=C/c3ccc(C(=O)O)cc3)ccc21 1546405 VUODRPPTYLBGFM-CMDGGOBGSA-N 380.487 6.668 0 50 GKAA in-vitro C[C@H]1CCc2c(sc3ncnc(S[C@@H](C)C(=O)OC4CCCCC4)c23)C1 1778544 BAYPLAAPJSSORH-STQMWFEESA-N 390.574 5.173 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3cccc(Cl)c3)c2C)cc1 2736842 VFOAHJREUQQEDM-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CCOc1ccc(/C=C(\NC(=O)c2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1 3877125 FNHJLTAJKPMDBT-KQWNVCNZSA-N 397.478 5.198 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 4309616 AMPROBWNLJZHSM-FYYLOGMGSA-N 390.870 5.591 0 50 GKAA Cc1ccc(C(=O)[C@@H]2CN(c3ccccc3)C[C@@H]2C(=O)c2ccc(C)cc2)cc1 13398666 XWHXKKJAIPNYTI-PSWAGMNNSA-N 383.491 5.122 0 50 GKAA CCCC[C@H](CC)COC(=O)CCCCCC(=O)OC[C@@H](CC)CCCC 142034542 FPUZLBVWHHRQAA-SFTDATJTSA-N 384.601 6.456 0 50 GKAA c1ccc(COc2ccccc2-c2noc(-c3ccc4c(c3)CCOC4)n2)cc1 904463655 APKMRYQVDALCJP-UHFFFAOYSA-N 384.435 5.055 0 50 GKAA CCC[C@H](N[C@@H]1COc2cc(F)cc(F)c21)c1ccc(Oc2ccccc2)cc1 2325822135 FPZDTBBJXJWPKY-FCHUYYIVSA-N 395.449 6.322 0 50 GKAA Cc1ccc(-c2csc(NC(=O)Cc3ccc(Br)cc3)n2)s1 652017 WMJMWEJUPVXOMA-UHFFFAOYSA-N 393.331 5.124 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1cccs1 938759 OIVBTDUYVBXJKD-UHFFFAOYSA-N 377.490 6.045 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c1 1131132 ZYTAWAQRVZVUPO-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA Cc1ccc(-c2cn3c4ccccc4nc3n2CCCNC2CCCCC2)cc1 1835711 HVHJQZQLDLVPBN-UHFFFAOYSA-N 386.543 5.577 0 50 GKAA C1=C(c2ccc3ccccc3n2)[C@H](c2cccc3ccccc23)c2ccccc2N1 2072717 GGCDTWWXECUCFR-MUUNZHRXSA-N 384.482 6.987 0 50 GKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cnn2c(C(F)F)cc(C3CC3)nc12 2780496 FAYNKKQHNYMSIA-UHFFFAOYSA-N 397.212 5.103 0 50 GKAA COc1ccccc1-c1nnc(NC(=O)Nc2ccc(C(C)(C)C)cc2)s1 4725313 GSAUEJKSAPLDOE-UHFFFAOYSA-N 382.489 5.155 0 50 GKAA CCOc1ccc(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1 6771959 JRGSQTDQNPOVMZ-UHFFFAOYSA-N 395.459 5.092 0 50 GKAA Cc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc4ncccc34)C2)c1 14990391 HOFFSVWLLDFPOU-OAQYLSRUSA-N 382.511 5.313 0 50 GKAA CC(C)(C)c1cc(CN2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O 19359553 QIXFFUXBVCHGAC-UHFFFAOYSA-N 394.603 5.305 0 50 GKAA COc1cc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)ccc1F 19835665 BLHYROPNYHRDFS-KRWDZBQOSA-N 399.897 5.257 0 50 GKAA Cc1cc(N2CCN(C/C=C/c3ccccc3)CC2)nc2cc(Cl)ccc12 23633942 FOCGJCYOAKCVAE-VMPITWQZSA-N 377.919 5.032 0 50 GKAA Cc1cc(Br)c(O)c(NC(=O)c2csc(C3CCCCC3)n2)c1 2325839832 GPQOLKLKTWLNBL-UHFFFAOYSA-N 395.322 5.220 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 680859 DATUQEIWOFTRCR-NSHDSACASA-N 393.295 5.523 0 50 GKAA CCCN(CCC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 727183 ZPQXROZNXXEVJR-UHFFFAOYSA-N 390.574 5.203 0 50 GKAA CCN1C(=O)c2cccc3c(NC(=O)Cc4cccc5ccccc45)ccc1c23 954860 FKFCYWDPEWNWEB-UHFFFAOYSA-N 380.447 5.154 0 50 GKAA CCCCCOC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2387464 LGSIVUFKFQMBAC-UHFFFAOYSA-N 398.300 6.011 0 50 GKAA Cc1cc(-c2ccccc2)nc(SCC(=O)c2ccc(Br)cc2)n1 2886560 MGCWHSKKCHTHGG-UHFFFAOYSA-N 399.313 5.190 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4cccs4)ccc3Cl)oc2cc1C 2979518 LEBLHBIQLJSTLM-UHFFFAOYSA-N 382.872 6.079 0 50 GKAA Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(C)c1C 2998184 YMWUGJINEXDFOY-UHFFFAOYSA-N 396.295 5.235 0 50 GKAA CCc1cc2c(=O)c(Oc3c(F)cccc3Cl)c(C)oc2cc1OC(C)=O 2999098 CZOQFGNWXUNFKP-UHFFFAOYSA-N 390.794 5.174 0 50 GKAA COc1ccccc1-n1c(/C=C\c2ccccc2Cl)nc2ccccc2c1=O 4725237 NFZXEKJJGDVASO-PFONDFGASA-N 388.854 5.218 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)cc(Cl)c2OC3(C)C)cc1 5500041 YBTZOYWFTIGTRH-QGZVFWFLSA-N 377.271 5.282 0 50 GKAA Cc1ccc2cc(CNCc3cn(C)nc3C)c(-c3cccc(Cl)c3)nc2c1 12080286 XQUHMAAATYPTAC-UHFFFAOYSA-N 390.918 5.195 0 50 GKAA Cc1ccsc1CN1CCC(n2c([C@@H]3CCCO3)nc3ccccc32)CC1 12338163 RKGCMAUXOPENMQ-FQEVSTJZSA-N 381.545 5.095 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 13324964 FTXKQCOSCSNKAZ-HNNXBMFYSA-N 391.968 5.265 0 50 GKAA Cc1cc(O[C@@H](C)C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)ccc1Cl 17076893 WPMAEQSUSQHVPH-ZUEIMMHRSA-N 375.940 5.137 0 50 GKAA CN(Cc1c(F)cccc1Cl)N1C(=O)[C@H](c2ccccc2)c2ccccc21 71767410 ZWNKSKZJNRHFLT-OAQYLSRUSA-N 380.850 5.005 0 50 GKAA O=c1[nH]c2c(s1)[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1S2 245229114 NOUAOHKFTLZQIJ-ZMQVJYHMSA-N 383.460 5.108 0 50 GKAA CC(C)[C@@H](C)/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 1501007358 OILXMJHPFNGGTO-QTQNYSNZSA-N 398.675 7.411 0 50 GKAA Cc1cc(S(=O)(=O)Nc2cccc3ccccc23)c(C)cc1Br 1875322708 CDJOIEKEJIHTIL-UHFFFAOYSA-N 390.302 5.020 0 50 GKAA Cc1nc2ccc3nc(NC(=O)N4Cc5ccccc5[C@H]4C)sc3c2s1 1875327885 OJNYGEOLLUIWAX-SNVBAGLBSA-N 380.498 5.323 0 50 GKAA CC(C)Oc1cccc(/C=C/c2nc(-c3cc4c(nc3O)[C@@H](C)CCC4)no2)c1 2325863925 AHLDQVSFVAOTIN-NKSUMMKUSA-N 391.471 5.235 0 50 GKAA O=C(Nc1ccc(Cc2ccc(NC(=O)C3CCCC3)cc2)cc1)C1CCCC1 695651 SAATZABMTQCPDG-UHFFFAOYSA-N 390.527 5.535 0 50 GKAA O=S(=O)(c1ccc(-c2csc(-c3ccccc3)n2)cc1)N1CCCCCC1 702534 DRTSBNQAZHBBEK-UHFFFAOYSA-N 398.553 5.042 0 50 GKAA COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2c1CCCCC2 708834 FGSMWBCSZNHWOD-UHFFFAOYSA-N 397.418 5.075 0 50 GKAA Cc1cc(C)c(NC(=O)COc2ccc(C)cc2Br)c(Cl)c1 951487 HSIRURQIBUTTFL-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(-c2ccccc2Cl)o1 1115496 XPIMQBVVQJZLLB-UHFFFAOYSA-N 381.737 5.751 0 50 GKAA O=C(NC1(C(=O)O)CCCCCCC1)OCC1c2ccccc2-c2ccccc21 1433291 ZOPBLCNRXHNKHT-UHFFFAOYSA-N 393.483 5.093 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12 1902776 KPUYGZZBKAXPIU-UHFFFAOYSA-N 376.374 5.652 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1 2818199 SVNQZBIDFHOPHD-CPNJWEJPSA-N 381.834 5.667 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccccc1OC(F)F 2850296 HFQJZYDXKOKKAL-VIFPVBQESA-N 376.186 5.001 0 50 GKAA Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C(F)(F)F)c2)c1 2880918 PIGNSYZNAFHAAD-UHFFFAOYSA-N 398.384 5.518 0 50 GKAA CCCCCOc1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(C)s2)cc1 6635272 NXWRRDQIXNVGCW-UHFFFAOYSA-N 398.503 6.079 0 50 GKAA CSc1ccc(C(=O)[C@H]2CCCN(C(=O)Nc3ccc(C)cc3C)C2)cc1 12595429 VUZHKBCHBWCYGT-SFHVURJKSA-N 382.529 5.152 0 50 GKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)[C@@H](C)c1nccs1 14968406 KXXKFMZKGIFQOW-INIZCTEOSA-N 389.524 5.967 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)cc3)nc21 20603530 XSOBLUYZELJIGK-SNVBAGLBSA-N 391.443 5.038 0 50 GKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 20615252 DJNDYXWIMOMPAS-UHFFFAOYSA-N 399.441 5.093 0 50 GKAA O=C(Oc1cccc2ncccc12)c1cn(CC2CCCCC2)c2ccccc12 95726712 DDKMWXFYZXNBKO-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro C[C@H](c1ccc(-c2cnn3cc(-c4ccncc4)cnc23)cc1)N1CCCCC1 426389520 WCWKYBLKQYCQNJ-GOSISDBHSA-N 383.499 5.005 0 50 GKAA Cc1sc2ncnc(Oc3ccc(Br)cc3)c2c1-c1ccccc1 719395 IKWVLWCDGOIRPN-UHFFFAOYSA-N 397.297 6.222 0 50 GKAA COC(=O)c1ccc(Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 844717 ZXKXJTNHGMZMPJ-UHFFFAOYSA-N 389.842 5.480 0 50 GKAA COc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 995181 DQSLFIAVEIWNNH-UHFFFAOYSA-N 379.268 5.378 0 50 GKAA COC(=O)c1ccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1 1116698 NNFPGKMOWDJPHJ-UHFFFAOYSA-N 391.492 5.326 0 50 GKAA Cc1nn(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C)c1Cl 1143246 NEGHWDOHYXTZFX-UHFFFAOYSA-N 397.784 5.066 0 50 GKAA O[C@@H](CNc1ccc(Br)cc1)Cn1c2ccccc2c2ccccc21 2333905 BCVIZRKXFAIKJH-KRWDZBQOSA-N 395.300 5.030 0 50 GKAA Clc1ccc(CSc2nsc(SCc3ccc(Cl)cc3)n2)cc1 2577707 BZFSLWNLOURZHS-UHFFFAOYSA-N 399.393 6.430 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1Cl 2879540 JCDRJQRYXREKDN-UHFFFAOYSA-N 387.675 5.517 0 50 GKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2C)cc1 2960699 YPKSJRQMBFLRDS-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA CN(C)c1cccc(C2(c3ccccc3)c3ccccc3Oc3ccccc32)c1 3878868 NGQSBTOZIWBFSD-UHFFFAOYSA-N 377.487 6.241 0 50 GKAA Brc1ccc(N2N=C(c3cccnc3)C[C@H]2c2ccccc2)cc1 4020536 WKUJFBHGHFCELO-FQEVSTJZSA-N 378.273 5.200 0 50 GKAA CCOc1ccc(Cl)cc1CSc1nc(-c2ccccc2OCC)n[nH]1 6573752 QPPHVODAANUBNU-UHFFFAOYSA-N 389.908 5.215 0 50 GKAA CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1 8657900 SWXVTPFMCSJUME-UHFFFAOYSA-N 391.906 5.354 0 50 GKAA Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@@H](C)Nc3ccccc32)cc1 12437078 MBPXMMDTCJXAEM-JPYJTQIMSA-N 392.524 5.136 0 50 GKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1 13881944 NJCKWZGDGNSPHK-DYQNFANBSA-N 393.468 5.074 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cc1 20615412 KRNJQBOOMVXLQE-UHFFFAOYSA-N 397.400 5.482 0 50 GKAA CCn1ccc(CN(C)C(=O)c2ccc(COc3ccc4ccccc4c3)o2)c1 170611354 KRKCSRREDIFXJZ-UHFFFAOYSA-N 388.467 5.105 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]21C 257348000 ALAMGHJSLWPZHS-SJCGCBSPSA-N 382.676 8.440 0 50 GKAA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 1857525335 NYSCCTYGRPAGRC-DVUXGBAFSA-N 382.592 5.690 0 50 GKAA CC[C@@H](Oc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)c1ccccc1 1133237 PESLKHPSDDFENA-OAQYLSRUSA-N 393.870 5.633 0 50 GKAA COc1cccc([C@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)c1 1177839 JZPDNXRVGAOZBS-JOCHJYFZSA-N 392.405 5.057 0 50 GKAA Cc1ccc(OCc2ccccc2)c(/C=C2/N=C(c3ccccc3C)OC2=O)c1 2823285 WKJLPTUJWCIOIZ-PXLXIMEGSA-N 383.447 5.227 0 50 GKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1C(F)(F)F 2843044 XWZCVGSXDSLAEM-UHFFFAOYSA-N 394.245 5.884 0 50 GKAA CCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1 2843660 JBQOVKSOMAODDT-UHFFFAOYSA-N 399.947 5.102 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4c(ccc5ccccc54)o3)cc2)cc1 2876609 YDNQWUZYKCWYSF-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA Cc1ccc(NC(=O)c2ccccc2Cl)cc1NC(=O)c1ccccc1Cl 3124650 BGDSKZVWOJZQDX-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C(C)C)cc1 5498433 UFJAMOGBSPXGRZ-ICSRJNTNSA-N 391.298 5.528 0 50 GKAA Cc1c(CN2CCC(CCC(=O)Nc3ccccc3)CC2)[nH]c2ccccc12 12763283 IWMQASYWGUJEJR-UHFFFAOYSA-N 375.516 5.107 0 50 GKAA Cc1ccc(-c2nc(CN3CCCC[C@H]3c3nc4ccccc4[nH]3)c(C)o2)o1 19227290 WNKWQBRKESTFKB-IBGZPJMESA-N 376.460 5.155 0 50 GKAA CC(C)Cc1cc(Cn2cnc(-c3ccccc3)c2-c2cnn(C(C)C)c2)on1 65371060 OGVVIMARKQASMT-UHFFFAOYSA-N 389.503 5.229 0 50 GKAA c1ccc(Cn2cc(CNCCc3c[nH]c4ccccc34)c3ccccc32)cc1 248099788 HGDGEZXNXIOGAD-UHFFFAOYSA-N 379.507 5.503 0 50 GKAA FC(F)(F)c1cnc(-c2csc(Nc3ccccc3Cl)n2)c(Cl)c1 263640014 SWHLGNLHPQIMPP-UHFFFAOYSA-N 390.217 6.274 0 50 GKAA Cc1ccc([C@H]2CC(c3ccccc3F)=NN2C(=O)c2ccccc2F)cc1 328596846 AVEOIWROVQTTCV-JOCHJYFZSA-N 376.406 5.265 0 50 GKAA Cn1c(-c2ccccc2)c([C@@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334163302 NWVBWXRFHHSTLG-QHCPKHFHSA-N 380.491 5.709 0 50 GKAA Cc1ccc(Cc2nc(O)c3c(-c4cccc(Cl)c4)c(C)sc3n2)cn1 2325707223 KKZADRVDCKEKMN-UHFFFAOYSA-N 381.888 5.320 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 656465 SEYITMYWWUKESI-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)ccc1Oc1ccccc1)c1ccccc1 1133302 ILBRMURJCJHUJA-UHFFFAOYSA-N 382.872 5.259 0 50 GKAA Cc1cc(C)c(N2C(=O)C[C@@]3(CC3(c3ccccc3)c3ccccc3)C2=O)c(C)c1 1149198 QOIIYQWKHURKMW-AREMUKBSSA-N 395.502 5.252 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1Cl 1158070 FRPBCBGPSDMYLN-UHFFFAOYSA-N 393.693 5.478 0 50 GKAA Cc1c(Cl)cccc1NC(=O)COc1ccc(Br)cc1Cl 1171714 WEKIFGSFYFNEFF-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C(C)(C)C)C2 1174206 UQIMFJKBIJIYDM-GFCCVEGCSA-N 391.558 5.390 0 50 GKAA O=C(/C=C/Nc1ccccc1Br)c1ccc(Br)cc1 1199575 DFIUBMFWPNLPGW-MDZDMXLPSA-N 381.067 5.020 0 50 GKAA Cc1cc(OCC(=O)c2ccc(-c3ccccc3)cc2)c2c(C)c(C)c(=O)oc2c1 2811791 YTBBRSSRLLKEOO-UHFFFAOYSA-N 398.458 5.647 0 50 GKAA Cc1cccc(OCC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1C 2982093 NVVCLTCITVAXAW-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA O=C(Nc1ccccc1NC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1 4869080 IAFYTAVIBGKCPU-UHFFFAOYSA-N 375.211 5.091 0 50 GKAA CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccccc2)cc1 4904198 ZKOPICUJOZTLHU-UHFFFAOYSA-N 389.495 5.059 0 50 GKAA Cc1ccc(C)c(OCC(=O)Nc2ncc(Cc3ccccc3Cl)s2)c1 5017034 YOMOMLPQVSZNCD-UHFFFAOYSA-N 386.904 5.022 0 50 GKAA O=c1c2c3c(sc2[nH]c(=S)n1-c1ccc(Cl)cc1)CCCCCC3 17077118 YKNKQQYIDHMOFK-UHFFFAOYSA-N 376.934 5.422 0 50 GKAA COc1cc(NC(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)cc(OC)c1 64984912 FEEGTJMUUBQCOL-FQEVSTJZSA-N 388.895 5.506 0 50 GKAA C[C@H]1CCC[C@@H](C)N1CCNP(=O)(Oc1ccccc1)Oc1ccccc1 96027499 RDFWOECWYVABKX-KDURUIRLSA-N 388.448 5.105 0 50 GKAA CC(C)c1sc(Cl)nc1C(=O)N1CCCC[C@H]1c1nc2ccccc2[nH]1 253413215 UDPZDYZLCRCSAE-AWEZNQCLSA-N 388.924 5.164 0 50 GKAA C[C@]12CCC[C@@H]1[C@H]1[C@H](CC2)[C@]2(C)CC[C@@H](O)C[C@@H]2C[C@H]1OC(=O)c1ccccc1 257350493 XUOUHDBVBHWSFC-JYKPYHPLSA-N 396.571 5.616 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2cccs2)on1 2325852734 QNOSBGIQAMLPKY-UHFFFAOYSA-N 389.432 5.588 0 50 GKAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1131938 SDGUWRXDDNSWOZ-GOSISDBHSA-N 377.509 5.693 0 50 GKAA O=C(Nc1ccccc1F)c1sc2cc(Br)ccc2c1Cl 1150217 NZTAZBCTTRAEAA-UHFFFAOYSA-N 384.657 5.709 0 50 GKAA O=C(/C=C/c1cc(Br)cs1)Nc1ccc(Cl)cc1Cl 1205121 VADGREXJRPRWRH-DUXPYHPUSA-N 377.090 5.469 0 50 GKAA COc1ccccc1[C@@H](CCNCc1ccccc1)c1ccc(OC(C)C)cc1 1835660 MSYMTZURVQYITF-DEOSSOPVSA-N 389.539 5.794 0 50 GKAA biogenic O=C(Nc1cccc(F)c1)c1cc(-c2ccccc2Cl)nc2ccccc12 2082082 VRLBQLXOUAZBRJ-UHFFFAOYSA-N 376.818 5.947 0 50 GKAA Cc1nn2c(NC[C@@H]3CCCO3)cc(C(C)(C)C)nc2c1-c1ccc(Cl)cc1 2426967 BBDMYTUKEBDNPK-KRWDZBQOSA-N 398.938 5.247 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)Nc3ccccc3OC)cc2)cc1 2756367 MWKSRMZBYNWLDT-UHFFFAOYSA-N 375.468 5.479 0 50 GKAA O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1 3936873 LDGIHZJOIQSHPB-UHFFFAOYSA-N 398.502 6.378 0 50 GKAA aggregator,in-vitro Fc1ccc([C@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 4185709 SFDVZANXCHWUNS-VWLOTQADSA-N 381.450 6.259 0 50 GKAA CC(C)CCC[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 4683759 QYIXCDOBOSTCEI-KKFSNPNRSA-N 388.680 7.469 0 50 GKAA in-vitro CCCCN(CCCC)C(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 6389392 LZPNUBRIVBLQKH-UHFFFAOYSA-N 395.934 5.993 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccccc2Cl)cc1OC 35561641 ZFIBBFSYYMURPN-GOSISDBHSA-N 388.895 5.506 0 50 GKAA COc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 36352113 GUXKWUHIEXWOEM-GGAORHGYSA-N 390.870 5.591 0 50 GKAA CCOC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(C2CCCCC2)C1 71769331 WQYRLUGDFUKNQQ-HSZRJFAPSA-N 391.555 5.190 0 50 GKAA CC1=CC(C)(C)N(Cc2ccccc2)c2ccc(C(=S)N3CCCCC3)cc21 226074927 ANZYPBSDMAYMRQ-UHFFFAOYSA-N 390.596 6.050 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 252693164 BGSWILYBWIQYKQ-KBAYWNPVSA-N 394.555 5.536 0 50 GKAA biogenic CCOc1cc(CNc2ccc(OC)cc2)ccc1OCc1ccccc1F 409114033 KFSKICGSJQQBFL-UHFFFAOYSA-N 381.447 5.424 0 50 GKAA O=C([C@H]1C[C@@H]1c1ccccc1)N1CCCC[C@@H]1c1ncc(-c2cccc(F)c2)[nH]1 412174283 XQXYNFQAFWOPDC-RZUBCFFCSA-N 389.474 5.073 0 50 GKAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2cc3ccccc3s2)c1 2325851805 JVZBXUVTGJKHJD-UHFFFAOYSA-N 387.460 5.197 0 50 GKAA Cc1cc(NC(=O)CSCc2ccc(Cl)cc2)ccc1Br 1174659 PCQSIUCBZFOOND-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA Cc1ccccc1OCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O 1253952 SJTFQXIOMUEILD-UHFFFAOYSA-N 390.870 5.104 0 50 GKAA O=c1oc2cc(OCc3ccc(F)cc3F)c(Cl)cc2c2c1CCCC2 2841919 JSBSBCVOENCXFS-UHFFFAOYSA-N 376.786 5.182 0 50 GKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1ccc(C(C)(C)C)cc1 2970657 MSANKRUWRQPDSI-UHFFFAOYSA-N 384.483 5.279 0 50 GKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(Cl)c2ccc(Cl)cc2n1 5050983 TTXNJQLRBWBZFM-UHFFFAOYSA-N 375.299 5.240 0 50 GKAA CCCC[C@H](c1cc2ccccc2n1Cc1ccccc1)n1nnc2ccccc21 5310067 HOUXVICJBSOPQE-RUZDIDTESA-N 394.522 6.214 0 50 GKAA Cc1ccc([C@@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(-c3ccccc3)cc2)cc1 19879112 HQROCMGLMHNGDK-MHZLTWQESA-N 397.542 5.312 0 50 GKAA COc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN23)cc1 25781982 FRZRVBXZLHFDTA-GGAORHGYSA-N 390.870 5.591 0 50 GKAA CCOC(=O)c1ccc(/C=C/c2ccc3ccccc3c2)c(Br)c1 43763759 QLYOVXMZUZFGOL-CSKARUKUSA-N 381.269 5.949 0 50 GKAA O=C(Oc1ccc2ncccc2c1)c1cn(CC2CCCCC2)c2ccccc12 95726715 HFJHOGXZMSKPMS-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro O=C(Nc1ccccc1O[C@@H]1CCOC1)c1ccc(-c2ccccc2Cl)o1 119139456 OPCGUUPIUIYGDI-CQSZACIVSA-N 383.831 5.020 0 50 GKAA COc1cc(C)ccc1Oc1ccc(NC(=O)[C@H](C)c2ccccc2Cl)cn1 1875335181 VOLAGUNCKBTHET-OAHLLOKOSA-N 396.874 5.587 0 50 GKAA Cc1ncc(-c2cn(-c3nc(C)oc3-c3c[nH]c4ccccc34)c3ccccc23)o1 2332918205 PZFMREHORBSQNV-UHFFFAOYSA-N 394.434 6.039 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1 850560 ZUXCNJWBVOYZTB-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CC[C@@H](C)C2 951580 GBDOEAGXAUNMDL-GFCCVEGCSA-N 383.469 5.048 0 50 GKAA Cc1cc(C)c(C(=O)c2ccc(C(=O)Nc3cc(C)c(O)c(C)c3)cc2)c(C)c1 1093021 ZNHWPVQLEQUMBA-UHFFFAOYSA-N 387.479 5.418 0 50 GKAA CCc1ccc(Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)cc1 1144449 UFKKDUICYOCDRV-UHFFFAOYSA-N 378.453 5.231 0 50 GKAA COc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)c1 1273663 LRGBCWCWGPWPEG-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA Cc1ccc(Cl)cc1Nc1nc(Cl)nc(Nc2cc(Cl)ccc2C)n1 2282401 MNNNFUYXQRHDTP-UHFFFAOYSA-N 394.693 5.936 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(C)cc1)O2 6048345 FOGRDVGCAFALFO-ZCYQVOJMSA-N 384.479 5.636 0 50 GKAA Cc1ccc(-c2cn3c(-c4ccccc4)c(-c4ccccc4)nc3n2CCO)cc1 6668395 OGAMDZCQHDDAPI-UHFFFAOYSA-N 393.490 5.438 0 50 GKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(C)n2)c1 13595314 NFTWXSCLAVACGT-RUZDIDTESA-N 383.495 5.028 0 50 GKAA Cc1ccc(C(=O)N(Cc2ccc(OC[C@H]3CC=CCC3)cc2)C2CC2)cc1 14993404 XTIDNYIOZOHWHW-NRFANRHFSA-N 375.512 5.535 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2)nc1)C1CCN(C2CCCCCC2)CC1 20515944 XYWSSUNECQHCCC-UHFFFAOYSA-N 393.531 5.247 0 50 GKAA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)n1 118928042 PMKCDJNYYDXMLP-WJRKBPQNSA-N 382.592 5.690 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1cccc(C(F)(F)F)c1)N2 245296138 KWRGCTBNJCAWIA-CQTZQYROSA-N 387.401 5.700 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)O5 257349456 OGFCLNUXHJXAOM-QUWZSBPISA-N 386.664 7.629 0 50 GKAA Cc1nc(-c2cccc(C(=O)N3CCCC[C@@H]3c3cccnc3)c2)sc1C 299758228 PRYVGKKRWDJHHR-HXUWFJFHSA-N 377.513 5.189 0 50 GKAA COc1cc(-c2cccs2)cc2c1OCCN(Cc1cc(F)ccc1F)C2 299761057 UCQSNURXSRBTRC-UHFFFAOYSA-N 387.451 5.097 0 50 GKAA O=C1c2cc(Br)ccc2-c2c1cc(Br)c1ccccc21 642880861 MKVFJLDTIHCXBF-UHFFFAOYSA-N 388.058 5.576 0 50 GKAA CC(C)[C@@H](C)C=C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1857524271 DNVPQKQSNYMLRS-NXVQYWJNSA-N 396.659 7.331 0 50 GKAA COc1ccc(C2C3=C(CC(C)(C)C(=O)C3)OC3=C2CC(=O)C(C)(C)C3)cc1 643499 CWWBTKIETCIBIZ-UHFFFAOYSA-N 380.484 5.095 0 50 GKAA O=C(COc1ccc(Br)cc1Cl)Nc1ccc2ccccc2c1 1110398 LWTBFHDCCCCUSH-UHFFFAOYSA-N 390.664 5.273 0 50 GKAA CCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(CC)s1)c1ccccc1F 1148879 MQAQZEXAKTZAEX-UHFFFAOYSA-N 388.895 6.240 0 50 GKAA O=C(Nc1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1)c1cccs1 1165406 PTHOGHNYFPWGPY-UHFFFAOYSA-N 392.814 5.184 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 1212275 KXSRGUFGXCWUDW-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@@H]1C[C@H]1c1ccccc1 2764505 JCCSFSVTMZGLAX-DLBZAZTESA-N 397.881 5.083 0 50 GKAA C[C@H](NC(=O)C1c2ccccc2Oc2ccccc21)C12CC3CC(CC(C3)C1)C2 4179585 RXCBQXBLUMZWLZ-BTVKBFDZSA-N 387.523 5.645 0 50 GKAA CC(=O)N1[C@H](c2cnc(C)c(-c3ccccc3)c2)CC=C(C)[C@@H]1c1ccccc1 4709428 ILCPPIJCJMMCJQ-IZZNHLLZSA-N 382.507 6.038 0 50 GKAA CCCC(=O)N(c1ccc(C(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1 4978440 PNBSDNOBGOUXLK-UHFFFAOYSA-N 380.469 5.282 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)NCc3ccncc3)c2c1 6789031 AMXGXHJDTMEWMN-UHFFFAOYSA-N 381.479 5.152 0 50 GKAA Fc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)cc1 20604764 PNFRGGOQILGDEB-UHFFFAOYSA-N 375.300 5.385 0 50 GKAA CC(C)CCC[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 257357952 QYIXCDOBOSTCEI-IXQAJTQVSA-N 388.680 7.469 0 50 GKAA Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 641799 QSWHYNGGWKQIQM-UHFFFAOYSA-N 385.099 5.409 0 50 GKAA CN1[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2CC1(C)C 813344 KYSHZPJVXBNION-SFHVURJKSA-N 377.315 5.330 0 50 GKAA S=c1oc(-c2ccccc2Br)nn1CNc1ccccc1Cl 1064266 RLCVZDNHNBLGOW-UHFFFAOYSA-N 396.697 5.358 0 50 GKAA CC[C@@H](Oc1ccccc1)C(=O)Nc1cc2oc3ccccc3c2cc1OC 1141117 SMTHJDMPJXKNQC-LJQANCHMSA-N 375.424 5.391 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c(C)c1 1155288 FDGXDVJZULVDHI-UHFFFAOYSA-N 390.414 5.268 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3ccc(C)c(C)c3)c3cc(C)ccc3n2)cc1 2079385 AQBAIXHRJOEGEQ-UHFFFAOYSA-N 397.474 6.055 0 50 GKAA Cc1cc(Br)ccc1OC(=O)C(c1ccccc1)c1ccccc1 2134639 YCZPBVGQCGFZFE-UHFFFAOYSA-N 381.269 5.495 0 50 GKAA Cc1ccc2c(c1)N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)C[C@@H]2C 2269690 JCYSFEDCTPZAII-AWEZNQCLSA-N 383.944 6.796 0 50 GKAA CCCC(=O)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2667169 NKQGQPYKRCYODV-NSHDSACASA-N 378.514 5.018 0 50 GKAA CC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1C)c1ccccc1 2862829 QFERPWHAACXMAX-HXUWFJFHSA-N 386.495 5.688 0 50 GKAA CC(C)=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 3876073 AVSXSVCZWQODGV-DPAQBDIFSA-N 384.648 7.309 0 50 GKAA endogenous,in-man COc1cc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)ccc1O 4998331 COMUZDYXFIHANO-UHFFFAOYSA-N 396.490 5.564 0 50 GKAA Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccccc1)N(c1ccccc1)C3=O 5051004 DHBIQZMZJZHNTA-JOCHJYFZSA-N 381.431 5.160 0 50 GKAA Clc1ccccc1[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 6659352 VTOWGFHVIWDAPF-VWLOTQADSA-N 397.905 6.773 0 50 GKAA Cc1nc([C@@H](C)N(C)C(=O)c2ccc3nc(C4CCCCC4)oc3c2)c(C)s1 12111918 BFUYIHJBFUQXJJ-CYBMUJFWSA-N 397.544 5.782 0 50 GKAA Oc1cc(-c2cccnc2)cc2c1OCCN(Cc1ccc3ccccc3c1)C2 12455874 DIORISROQMFQCV-UHFFFAOYSA-N 382.463 5.002 0 50 GKAA Cc1cc([C@H]2CCCN2C(=O)Nc2ccc(SCc3ccco3)cc2)on1 95524805 FZRZJWGKNJSNSJ-GOSISDBHSA-N 383.473 5.237 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@@H]3CC[C@@]12C 257348706 IBDXZWQCLMSDKQ-HBGPATFYSA-N 386.664 7.079 0 50 GKAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)C1(C)C 1875330468 YQCBMIKOSHAVHW-PXNSSMCTSA-N 376.525 6.140 0 50 GKAA Cc1cc(C)c(C[C@@H](NC(=O)c2csc(C3CCCCC3)c2)C(=O)O)c(C)c1 2325840770 PLYGDNLQMQWXHB-HXUWFJFHSA-N 399.556 5.147 0 50 GKAA CC1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1 1109099 WJFGIYDNDFJDIA-UHFFFAOYSA-N 393.314 5.247 0 50 GKAA COc1cccc(-c2cc(C(F)(F)F)n3nc(C)c(-c4ccccc4)c3n2)c1 1109676 RVSGOFRUWVAOBA-UHFFFAOYSA-N 383.373 5.399 0 50 GKAA COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1OC 1118603 STXPJSUSUAHTSC-UHFFFAOYSA-N 388.463 5.333 0 50 GKAA O[C@H](c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl 1122941 PBBNOYZBUOWHHS-HXUWFJFHSA-N 383.278 5.473 0 50 GKAA COc1ccc(C2(C(=O)Nc3ccc(Cl)c(Cl)c3)CCCC2)cc1OC 1160975 CVJAMHDSHDCOPX-UHFFFAOYSA-N 394.298 5.461 0 50 GKAA CCOc1ccc(Nc2nc(-c3ccc(Br)cc3)cs2)cc1 1189587 LAXSLJCEEJYGRA-UHFFFAOYSA-N 375.291 5.715 0 50 GKAA CCCC(=O)Nc1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 1218928 LOPVXGFRKMBOEF-UHFFFAOYSA-N 393.668 5.649 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc2ccccc12 2271390 ZNBMOLYWJZRVHF-UQBPGWFLSA-N 392.502 6.432 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1cccc(N)c1)c1cccc(N)c1 2293247 HCQRKFMNRVNFMM-IBGZPJMESA-N 377.425 5.005 0 50 GKAA CC(C)c1cccc(C(C)C)c1N1C=[N+](c2c(C(C)C)cccc2C(C)C)CC1 2529855 SCEZRJLZOZKPBC-UHFFFAOYSA-N 391.623 7.373 0 50 GKAA in-vitro O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(c1ccccc1)c1ccccc1 2753397 LKABZABEEDCYHD-UHFFFAOYSA-N 377.312 5.153 0 50 GKAA COc1ccc([C@@H](NC(=O)Cc2cccc3ccccc23)c2ccccc2)cc1 2848393 LMVSQYZAYBTPQE-SANMLTNESA-N 381.475 5.297 0 50 GKAA CC(C)(C)c1cc(CN2CCCC[C@@H]2c2cccnc2)cc(C(C)(C)C)c1O 4982702 MFUNPNWIXSQHCJ-JOCHJYFZSA-N 380.576 6.109 0 50 GKAA O=S(=O)(c1ccc2oc3ccccc3c2c1)N1CCC(c2ccccc2)CC1 5946764 YZTLBWOEFYRPBV-UHFFFAOYSA-N 391.492 5.154 0 50 GKAA FC(F)(F)c1ccccc1[C@H]1CCN(Cc2cc[nH]n2)c2ccccc2S1 11789316 YGSNMXBRQVDLJP-GOSISDBHSA-N 389.446 5.672 0 50 GKAA COc1ccc(CN(C(=O)C2CCC2)C2CCCC2)cc1OCc1cccs1 11908864 BYPATAYESMTWLA-UHFFFAOYSA-N 399.556 5.407 0 50 GKAA CCn1c(SCc2ccc(Cl)cc2)nnc1-c1csc2c1CCCC2 17079577 QKDGGWJUUMVBNA-UHFFFAOYSA-N 389.977 5.851 0 50 GKAA CCCCCCc1c2c(c(CCCCCC)c3c1[C@@H]1C=C[C@H]3O1)[C@H]1C=C[C@@H]2O1 43763035 MRIPPQMFDPCVPP-URSFVKLHSA-N 378.556 7.297 0 50 GKAA Cc1cccc(SC2CCN(C(=O)c3ccc([C@@H]4CCCO4)s3)CC2)c1 91364873 OKLMCTIQIKPJNL-SFHVURJKSA-N 387.570 5.305 0 50 GKAA CC(=O)COC(=O)c1cc(-c2ccc(C3CCCCC3)cc2)nc2ccccc12 2079285 ITTDMGLZTAPSNP-UHFFFAOYSA-N 387.479 5.695 0 50 GKAA CCCCOc1ccc(C(=O)Nc2c(C)cc(Br)cc2C)cc1 2872930 KSXLQPCTJAOYQB-UHFFFAOYSA-N 376.294 5.497 0 50 GKAA CCC(=O)N[C@H](c1ccccc1Cl)c1c(OC(C)=O)ccc2ccccc12 2873328 PLBVEZOASOQKPG-JOCHJYFZSA-N 381.859 5.034 0 50 GKAA Oc1ccc(Br)cc1-c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 2876972 QHRWPVJUHHWJGT-UHFFFAOYSA-N 391.268 5.879 0 50 GKAA biogenic CC[C@@H](C)c1ccccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2988914 AZHSDNJJLBRMCO-JPYJTQIMSA-N 375.537 6.672 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)CCSc1ccccc1 2991774 CJQWQUZIMDDJCP-UHFFFAOYSA-N 393.577 6.408 0 50 GKAA Fc1ccc([C@@H]2Nc3ccccc3C(c3ccccc3)(c3ccccc3)O2)cc1 4185712 SFDVZANXCHWUNS-RUZDIDTESA-N 381.450 6.259 0 50 GKAA CC(C)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1 4343845 BMCOQLBJRKTNLQ-NLFFAJNJSA-N 385.532 6.786 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(F)cc2)cc1 4426143 SRRCRVCMDTXHRV-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA Cc1ccc(-n2c(/C=C/c3cn(C)c4ccccc34)nc3ccccc3c2=O)cc1 4733364 KXSMPIHVARWCOZ-DTQAZKPQSA-N 391.474 5.356 0 50 GKAA O=C(O)CCCCCC(=O)CCCCCCCCC(=O)CCCCCC(=O)O 4822915 UXMWWFJVGTWHIZ-UHFFFAOYSA-N 398.540 5.316 0 50 GKAA CCCCN(CCCC)C(=O)c1cccc(C(=O)N(CCCC)CCCC)c1 5419442 HKFAYUAUYZEZBF-UHFFFAOYSA-N 388.596 5.771 0 50 GKAA FC(F)C(F)(F)Oc1cccc(-c2n[nH]c(=S)n2CCc2ccccc2)c1 8516837 DARDDBOCVKAYEE-UHFFFAOYSA-N 397.397 5.087 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN[C@@H](C)c2cccs2)cc1 15003140 GHCYTFLLXIMCEV-KRWDZBQOSA-N 388.536 6.131 0 50 GKAA CC(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CCC(=O)[C@H]5CC[C@]43C)[C@@H]12 257350097 USIJSSKINMDISQ-PIDCYISRSA-N 384.648 7.287 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257356051 FKEDTKXWEOKYFM-NLCUXKGASA-N 390.608 5.596 0 50 GKAA CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)C(C)C)c2ccccc2)C[C@@H]1C 844604 PYIDLVKJNDPPQN-PGRDOPGGSA-N 378.516 5.198 0 50 GKAA CN1/C(=C/[C@@H]2CC(=O)N(c3cccc4ccccc34)C2=O)C(C)(C)c2ccccc21 937910 LXESODDMDGIADW-MMTNMYCKSA-N 396.490 5.031 0 50 GKAA aggregator CCOc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 939304 HGLBXXVAIMRVCC-UHFFFAOYSA-N 378.346 5.620 0 50 GKAA O=C(Nc1nc2ccc3ccccc3c2s1)c1cccc(Br)c1 947136 JASCZQYXPNTTNY-UHFFFAOYSA-N 383.270 5.464 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(CC)ccc4o3)c2)cc1 989574 YOQGKJSUKINVBM-UHFFFAOYSA-N 386.451 5.708 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cc(-c2ccccn2)nc2c(Cl)cccc12 1068257 QUWNMQDSZCLYIZ-UHFFFAOYSA-N 377.806 5.342 0 50 GKAA COc1cccc(CNc2cc(CSc3ccc(Cl)cc3)nc(C)n2)c1 1388905 ZLLOXKFTLMFIQW-UHFFFAOYSA-N 385.920 5.351 0 50 GKAA O=C(Nc1cccc(F)c1)c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1 2875234 LXQJDBNRPLLWIE-UHFFFAOYSA-N 383.728 6.010 0 50 GKAA C[C@]1(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1(Cl)Cl 2998160 FJNFZOHIRVTQHO-SNVBAGLBSA-N 380.115 5.247 0 50 GKAA COc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc1cccs1 4174155 QBJIOBGOIOKFHN-UHFFFAOYSA-N 383.557 5.250 0 50 GKAA CCCCCN(CCCCC)C[C@@H](O)c1cc2c(c3ccccc13)CCCC2 4760421 HEXZNDLJTGDXON-AREMUKBSSA-N 381.604 6.434 0 50 GKAA Cc1nc(NCc2ccccc2F)sc1-c1ccn(Cc2ccsc2)n1 12470507 FXEFDDQIXWVNMN-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3nc4ccccc4s3)C2)cc1 19335239 SDFJEQMIPPRAQC-INIZCTEOSA-N 382.554 5.113 0 50 GKAA Cc1cc(N[C@@H](C)c2ccccc2)n2nc(C)c(-c3ccccc3Cl)c2n1 27585564 OLUPFJMIVLOXHE-HNNXBMFYSA-N 376.891 5.840 0 50 GKAA FC(F)(F)c1cc(CNc2ccc(Oc3cccnc3)cc2)ccc1Cl 2325759397 GAIPJOGUTUMGGT-UHFFFAOYSA-N 378.781 6.158 0 50 GKAA COc1cc(Cl)ccc1NC(=O)Oc1ccc(Cl)cc1Br 641604 FEPPQRAJHVZALM-UHFFFAOYSA-N 391.048 5.375 0 50 GKAA COc1ccc(CCCC(=O)Nc2c(C)cc(Br)cc2C)cc1C 685626 WHVBQAQKYUCNRK-UHFFFAOYSA-N 390.321 5.344 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)cc1 885939 JHMVYFLUOGHARM-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA Cc1cc(NC(=O)c2cc(-c3ccc(Cl)cc3Cl)nc3ccccc23)no1 998649 NETRNMNKZXYAOV-UHFFFAOYSA-N 398.249 5.757 0 50 GKAA Cc1c(C)c2cc(Cl)c(OCc3cc4c(cc3Cl)OCO4)cc2oc1=O 1165285 MINXJXKPSHQSOH-UHFFFAOYSA-N 393.222 5.024 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc(NC(=O)c2ccccc2)cc1 1169154 FAZUGOFBAFRQJN-UHFFFAOYSA-N 396.446 5.110 0 50 GKAA CCOc1ccc(OC(=O)N[C@@H](c2ccccc2)C(Cl)(Cl)Cl)cc1 1232261 AFXGTOKQHYHJBU-HNNXBMFYSA-N 388.678 5.285 0 50 GKAA CCOc1cccc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)c1 1467864 ZDFORODGXUONJP-QGZVFWFLSA-N 396.284 5.475 0 50 GKAA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 1779181 QPICTFRDSKLYFW-NTCAYCPXSA-N 397.396 5.936 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1Cl 1797514 GZQNEBCUGKVESV-UHFFFAOYSA-N 390.866 6.255 0 50 GKAA CCOC(=O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C)ccc21 1808746 LEJNGTVEIZVFCC-UHFFFAOYSA-N 383.491 6.237 0 50 GKAA CCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Cl)cc12 2324326 CLVXVFPNPKJFSW-UHFFFAOYSA-N 397.902 6.301 0 50 GKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@H](Sc1ccccc1)c1ccccc1 2746885 UTOFDDXZSDBZQI-UZUQRXQVSA-N 391.511 6.027 0 50 GKAA Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1sc2ccccc2c1Cl 2767819 AOLNMTRBIVXNGO-UHFFFAOYSA-N 395.915 5.287 0 50 GKAA CC(C)CCOc1ccc(CSCCNC(=S)Nc2ccccc2)cc1 6690963 KHRAMBZGDHNYGN-UHFFFAOYSA-N 388.602 5.331 0 50 GKAA CCc1ccc(CNC(=O)c2sc3ncccc3c2-n2c(C)ccc2C)cc1 8610951 QLCXFGSDNKJHDA-UHFFFAOYSA-N 389.524 5.196 0 50 GKAA c1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@H]2[C@@H]3c2ccccc2)cc1 25760396 QKUHRMSTHCNTAR-YTUWVCBBSA-N 386.583 6.916 0 50 GKAA FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1 34660430 NODCQQSEMCESEC-UHFFFAOYSA-N 382.389 5.180 0 50 GKAA in-vitro CC1=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C)cc4)c(Cl)c3)C(=O)[C@@H]2C1 100744978 ARMZKORMJCUSJP-QZTJIDSGSA-N 381.859 5.286 0 50 GKAA CCC/C=C1\OC(=O)C2=C[C@H]3CC[C@]21[C@H]1C2=C(CC[C@H]31)/C(=C\CCC)OC2=O 138053058 UBBRXVRQZJSDAK-ZRFKOLDMSA-N 380.484 5.127 0 50 GKAA CCCCCC[C@H](C)OB(O[C@@H](C)CCCCCC)O[C@H](C)CCCCCC 169808267 CNZRYPUWXCLTAW-KMDXXIMOSA-N 398.481 8.098 0 50 GKAA CC(C)Oc1ccc2c(c1)[C@@H](NC(=O)[C@@H](OC(C)C)c1ccccc1)CCC2 2325828763 QONMPBJYSDIOHY-GOTSBHOMSA-N 381.516 5.134 0 50 GKAA C[C@@H](N[C@H](c1cccc(F)c1)c1cccc(Cl)c1)c1cc(C(F)(F)F)n[nH]1 2325829604 NUASGDLTQYUBMQ-ZMZPIMSZSA-N 397.803 5.661 0 50 GKAA O=C(Nc1ccc(I)cc1)c1ccc(-c2ccccc2)cc1 668160 WQOOSPHPMOSNPL-UHFFFAOYSA-N 399.231 5.211 0 50 GKAA Cc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 713756 KOKBKDKXOIBWGU-HXUWFJFHSA-N 393.284 5.529 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1 1135243 GZOGHZTYDJLRDK-UHFFFAOYSA-N 386.495 5.166 0 50 GKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)Cc4ccccc4)c3)oc2cc1C 1203963 XOHUSIBTUNEFDS-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA COc1cccc(-c2cc(C(=O)NCCCc3ccccc3)c3ccccc3n2)c1 2086295 PMUKTHVGFQDLLQ-UHFFFAOYSA-N 396.490 5.273 0 50 GKAA Cc1cc(Nc2ccc(N(C)C)cc2)n2ncc(-c3ccc(Cl)cc3)c2n1 2324877 MBMAIOCSLCUZNH-UHFFFAOYSA-N 377.879 5.168 0 50 GKAA Clc1ccc(CNCC[C@@H](Cc2ccccc2)c2ccc3c(c2)OCO3)cc1 2997451 GSHHIMAEHLLDTP-NRFANRHFSA-N 393.914 5.575 0 50 GKAA Fc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN21 6337046 BCKRGHLZGVAVNY-FXAWDEMLSA-N 384.863 5.783 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)[C@@H](C)c1ccon1 12429456 YSRHOIWDVICOPL-INIZCTEOSA-N 389.455 5.623 0 50 GKAA Cc1nc(NCc2cccc(F)c2)sc1-c1ccn(Cc2ccsc2)n1 12456329 WXHATJMTJRWQAZ-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA CN(C)[C@@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1 100032621 CNGITBDSARUMOB-AREMUKBSSA-N 394.563 7.170 0 50 GKAA Cc1cc(F)c2ncc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)cc2c1 2325822905 VQPSWDMHRCYPDF-UHFFFAOYSA-N 398.865 5.019 0 50 GKAA COc1ccc(-c2nc(-c3cccc(Cl)c3)[nH]c2-c2ccc(OC)cc2)cc1 826721 HIODXJJSHQJBLU-UHFFFAOYSA-N 390.870 6.081 0 50 GKAA Cc1nc2n(Cc3ccccc3)c3ccccc3n2c1C(=S)Nc1ccccc1 854900 OXPGTGDRVPONMF-UHFFFAOYSA-N 396.519 5.433 0 50 GKAA CCOc1cc(C(=O)Nc2ccc(Cl)cc2Cl)cc(OCC)c1OCC 1211904 DHJVBCFUHKALHR-UHFFFAOYSA-N 398.286 5.442 0 50 GKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4cc5ccccc5o4)cc3n2)cc1 1217954 AJLOOANZKITJNL-UHFFFAOYSA-N 382.423 5.036 0 50 GKAA Cc1ccc(COc2ccc3c(=O)c(Oc4cc(C)ccc4C)coc3c2)cc1 1774614 SSDJDBZTNUOGFP-UHFFFAOYSA-N 386.447 6.090 0 50 GKAA COc1cccc(-c2ccc(-c3noc(-c4ccc(Cl)cc4)n3)c(OC)n2)c1 2333921 RDYLSJRWGSETBW-UHFFFAOYSA-N 393.830 5.136 0 50 GKAA Cc1ccc(Nc2nc(Cl)nc(N(c3ccccc3)c3ccccc3)n2)cc1 2464456 VRBDMPFRHZFCNX-UHFFFAOYSA-N 387.874 6.047 0 50 GKAA biogenic Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cccs1 2761874 GZUXZOUDWLOATB-UHFFFAOYSA-N 380.300 5.169 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1ccc2[nH]ncc2c1 5032037 ZWZILDPHEZFMSZ-UHFFFAOYSA-N 383.451 5.905 0 50 GKAA Fc1ccc(Cn2ccc(NC(=S)Nc3ccc(Cl)c(Cl)c3)n2)cc1 13330896 UPVPWHBIADGPCM-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA FC(F)(F)c1cccc([C@H](NCc2nc(-c3cccs3)no2)C2CC2)c1 180062672 DWMFMTJZVSKRAQ-MRXNPFEDSA-N 379.407 5.058 0 50 GKAA 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)N2C[C@H](C)CC[C@H]12 253614922 JVKYZPBMZPJNAJ-NAZVTUIYSA-N 397.647 5.655 0 50 GKAA FC1(F)Oc2ccc(CNc3ccccc3Oc3ccc(Cl)cc3)cc2O1 1776007488 GFYBJFNKIYOAQG-UHFFFAOYSA-N 389.785 6.066 0 50 GKAA Cc1cc(C)c(C[C@H](NC(=O)c2csc(C3CCCCC3)c2)C(=O)O)c(C)c1 2325840769 PLYGDNLQMQWXHB-FQEVSTJZSA-N 399.556 5.147 0 50 GKAA CC[C@H](C)NC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 673152 IBWHYPHMSVNPHX-ZDUSSCGKSA-N 383.289 5.193 0 50 GKAA CC(=O)Nc1ccc(-n2sc3c(c2=S)-c2ccc(C)cc2NC3(C)C)cc1 680184 RDWUUYDTOMPRGG-UHFFFAOYSA-N 395.553 5.863 0 50 GKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1ccc(Cl)c(Cl)c1 1208598 RSQOQKUOUCUMTJ-UHFFFAOYSA-N 399.233 5.760 0 50 GKAA O=C(Nc1ccccc1OC(F)F)c1ccc(-c2cccc(Cl)c2Cl)o1 1263117 CNIQPTLWLUTLNP-UHFFFAOYSA-N 398.192 6.107 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4cc5ccccc5o4)ccc3o2)cc1C 2239035 FEPJVRCQTXCQLX-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA Cc1ccc(F)cc1NC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C 2749552 WYIJLSHBVIRIKZ-UHFFFAOYSA-N 385.442 5.548 0 50 GKAA CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1 3871023 AKJHMTWEGVYYSE-FXILSDISSA-N 391.555 6.862 0 50 GKAA investigational O=C(CCc1ccccc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 4156059 CIVWKLHAHVELOJ-UHFFFAOYSA-N 377.296 5.688 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](C)C(=O)O 8860411 ZECSOKFEQQDUCP-GDYZQIPQSA-N 375.553 5.721 0 50 GKAA in-vitro Cc1ccc(OCCCC(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1 9087604 WCWKDKJVUWICKL-UHFFFAOYSA-N 380.513 5.533 0 50 GKAA O=C(c1ccco1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 12001593 LBYUDYFXWCZXEC-UHFFFAOYSA-N 393.458 5.583 0 50 GKAA O=C(C1CCCCC1)N(Cc1cccc(OCCc2ccsc2)c1)C1CC1 12035378 ACMWPUPKARPCGN-UHFFFAOYSA-N 383.557 5.441 0 50 GKAA C[C@@H](CCN1CCOc2c(O)cc(-c3cccs3)cc2C1)c1ccccc1 14985994 RPRLWVVOMATCPW-KRWDZBQOSA-N 379.525 5.509 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 20603716 DYZDTIKUAQQWPG-UHFFFAOYSA-N 397.856 6.354 0 50 GKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN1Cc1ccoc1 95512378 NUWWXQUUOSXHMW-QHCPKHFHSA-N 385.467 5.031 0 50 GKAA CCN(CC)c1ccc2[nH]c(C)c(CN3C[C@@]4(C)C[C@H]3CC(C)(C)C4)c(=O)c2c1 135871450 JDYAKPKTPSINDH-CLOONOSVSA-N 395.591 5.083 0 50 GKAA CC(=O)N(c1nc(CN(C2CC2)[C@@H](C)c2ccc(Cl)cc2)cs1)C1CC1 172156532 MUXCYXBZMODOPA-ZDUSSCGKSA-N 389.952 5.037 0 50 GKAA COc1cccc(-c2[nH]c3ccccc3c2[C@H]2CCC(=O)N2Cc2ccccc2)c1 334163485 UOUBGLZERMMHII-HSZRJFAPSA-N 396.490 5.707 0 50 GKAA O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1Cl 1124174 WBYRHHSGTGEDGI-UHFFFAOYSA-N 375.815 5.309 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C(C)(C)C)C2 1174205 UQIMFJKBIJIYDM-LBPRGKRZSA-N 391.558 5.390 0 50 GKAA Cc1ccc([C@H](CC(=O)N[C@H](C)Cc2ccccc2)c2ccccc2)c(O)c1C 1317921 JTDNBHFWYNTDGV-NTKDMRAZSA-N 387.523 5.278 0 50 GKAA biogenic Cc1ccc(NC(=O)CCC(=O)OCc2ccc(Cl)cc2Cl)cc1C 1863321 KOQVMOHYDZHJRW-UHFFFAOYSA-N 380.271 5.072 0 50 GKAA O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccc(Cl)cc1Cl 1884873 NZAGTARCWQEYRI-LHHJGKSTSA-N 387.049 5.645 0 50 GKAA Cc1ccc(C(=O)[C@H](Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)cc1C 2092940 OEWXWTCAWFZETL-AREMUKBSSA-N 398.458 5.721 0 50 GKAA biogenic CC(C)COP(=O)(OCC(C)C)[C@@H](Nc1ccccc1)c1ccccc1 2290131 MZGBOEZQCVQTRV-OAQYLSRUSA-N 375.449 6.336 0 50 GKAA Cc1ccc(C)c(-c2c(C)sc(NC(=O)c3csc(C)c3C)c2C(N)=O)c1 2807706 NMMMOLCFOBEPNO-UHFFFAOYSA-N 398.553 5.370 0 50 GKAA Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2ccc(N)cc2)n1C 2835438 AWMYIHNHRMSXPQ-UHFFFAOYSA-N 380.561 5.271 0 50 GKAA Cc1ccc(N(Cc2ccc(F)cc2)C(=O)COc2ccc3ccccc3c2)cc1 4012295 OAKCBCWTRALHOU-UHFFFAOYSA-N 399.465 5.900 0 50 GKAA O=C(Nc1ccccc1Sc1ccccc1)c1ccccc1Br 4813493 YKBLGMNFNQHLAB-UHFFFAOYSA-N 384.298 5.853 0 50 GKAA CC(C)c1ccc(-c2nc3c(sc(=S)n3-c3ccccc3)c(=O)[nH]2)cc1 4939096 BAYPOEDANXZWFE-UHFFFAOYSA-N 379.510 5.295 0 50 GKAA O=C(CC[C@H]1CCCN(Cc2cc3ccccc3s2)C1)Nc1ccccc1F 12707764 DPMDJYBCTJMZQD-QGZVFWFLSA-N 396.531 5.671 0 50 GKAA C[C@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 13570548 QNNUHVJICMZNBP-SNVBAGLBSA-N 393.299 5.641 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C)s3)nc21 20604033 DMJDCBUAKABXHB-MRVPVSSYSA-N 399.463 5.481 0 50 GKAA Nc1c2c(nc3oc(-c4ccccc4)cc13)C[C@H](c1ccc(Cl)cc1)CC2=O 253495399 CFYYCDOQNAJWGX-HNNXBMFYSA-N 388.854 5.643 0 50 GKAA O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)Nc1ccc2nc[nH]c2c1 263587030 BFGJBDAFUUBGAK-QHCPKHFHSA-N 380.451 5.136 0 50 GKAA O=C(c1ccc(Cl)c2ccccc12)c1cn(CCCCCF)c2ccccc12 299817208 MJSLVWWUOKKZTQ-UHFFFAOYSA-N 393.889 6.819 0 50 GKAA in-vitro CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(N4CCCC4=O)cc3)ccc21 2325826451 BNACUSHIEOVXCR-UHFFFAOYSA-N 390.527 5.415 0 50 GKAA O=C(Nc1ncc(Cc2ccc(Cl)c(Cl)c2)s1)c1ccccc1Cl 636713 KNTQNHXXWMEMMU-UHFFFAOYSA-N 397.714 5.946 0 50 GKAA Fc1cccc(Cl)c1CSc1nnc(-c2ccc(Br)cc2)o1 843666 ORBIZBBERXGBCV-UHFFFAOYSA-N 399.672 5.584 0 50 GKAA COc1ccc(Br)cc1CNc1ccc(C)cc1Br 851047 AQCPMKOINMAOBY-UHFFFAOYSA-N 385.099 5.141 0 50 GKAA CCN1C(=O)c2cccc3c(NC(=O)c4ccc(Cl)cc4Cl)ccc1c23 934390 HAPDTJKWQVTFIC-UHFFFAOYSA-N 385.250 5.379 0 50 GKAA CC(=O)Oc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 939319 NKPSIHAACMIVTO-UHFFFAOYSA-N 392.329 5.146 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4ccc(F)cc4)ccc3Cl)oc2cc1C 989724 IWWAZKMZWCMWLD-UHFFFAOYSA-N 394.833 6.156 0 50 GKAA CCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(-c4ccccc4)cc3)ccc12 2258362 HHVNUNHGZXDHRB-UHFFFAOYSA-N 398.458 5.593 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cccc(Oc2cccc(C(F)(F)F)c2)n1 2526569 CWKFPEBMTGKLKX-UHFFFAOYSA-N 376.309 5.284 0 50 GKAA biogenic Cc1ccc(OCCCOc2cccc3ccc(C)nc23)c(Br)c1 2823905 OGVURSCOJHXAPZ-UHFFFAOYSA-N 386.289 5.462 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)nc2c1 2970068 DIROJQUBXSGHMO-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA O=C(O)c1ccc(Nc2nc(-c3ccccc3Cl)nc3ccccc23)cc1 3953513 FWJMLUNKCREYQI-UHFFFAOYSA-N 375.815 5.392 0 50 GKAA CC[C@H](C)c1ccc(-n2c(S)nnc2CSCc2ccccc2C)cc1 6394391 ZJBCFRZRYWEQMH-HNNXBMFYSA-N 383.586 5.811 0 50 GKAA COC(=O)c1ccc(Cl)c(NC(=O)C23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)c1 15746463 SCWNEIFPSHVLRS-SWOGZVPRSA-N 375.896 5.062 0 50 GKAA COc1cccc(CC(=O)c2cn(CCC3CCCCC3)c3ccccc23)c1 96024543 RPDBGECJZVHHKG-UHFFFAOYSA-N 375.512 6.046 0 50 GKAA in-vitro CCN(Cc1ccc2[nH]ccc2c1)[C@H](C)c1nc(O)c2c(C)c(C)sc2n1 253536282 QCDNGVUYONTVIQ-CYBMUJFWSA-N 380.517 5.078 0 50 GKAA CN(C(=O)C1(c2cccc(F)c2)CCCCC1)c1ccc(-c2ccccc2)nn1 472028243 USWOWVJRZKZTKB-UHFFFAOYSA-N 389.474 5.148 0 50 GKAA Brc1ccc(-c2csc3ncnc(NCc4cccnc4)c23)cc1 632040 RZRDIQDWBUHDGK-UHFFFAOYSA-N 397.301 5.128 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)N3CCN(c4cccc(C)c4C)CC3)sc2c1 997839 BDWLLSUHASYBQV-UHFFFAOYSA-N 398.959 5.442 0 50 GKAA Cc1c(O)ccc([C@]23CCC[C@@H]2C2(CCCC2)c2ccc(O)c(C)c2O3)c1O 1079803 QYRVEVBLKHVGPQ-HYBUGGRVSA-N 380.484 5.320 0 50 GKAA O=C(Nc1nccs1)c1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1 1108928 VPUHCVUTUDMOBY-UHFFFAOYSA-N 396.475 5.401 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Br)cc2F)c1 1185527 SQMVHBVDXCHXMM-UHFFFAOYSA-N 380.257 5.038 0 50 GKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccc(Cl)c1 1194402 MDZKSLFHOBZPJR-UHFFFAOYSA-N 391.901 5.559 0 50 GKAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 2979054 PLTFEUCCHYYMMY-GOSISDBHSA-N 377.509 5.526 0 50 GKAA CCOc1ccc([C@H](Nc2ccc(C)cc2)[P@@]2(=O)OCC[C@H](C)O2)cc1 3877401 LYMPIGUWBRSNLO-CPTIDLKLSA-N 375.405 5.523 0 50 GKAA C[C@H](Oc1ccccc1)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 5013452 NERXFSQKQQLWHR-JTQLQIEISA-N 394.283 5.237 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1C(=O)c1ccccc1 5899780 WPXASYYZTDBRKA-UHFFFAOYSA-N 384.357 5.580 0 50 GKAA CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118915862 WNRWZRXSDMQPIJ-JBULGKRFSA-N 396.619 5.998 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@H](O)CF 205685929 IXPSZMYVPAPSRW-NZRYSPDRSA-N 379.560 5.579 0 50 GKAA in-vitro CC(C)(C)[C@@H](NC(=O)c1cccc2ccccc12)c1nc(-c2ccccc2)no1 334162978 SWVCZXKZANNJSA-FQEVSTJZSA-N 385.467 5.407 0 50 GKAA Cn1c(C(=O)NC(C)(C)c2ccc(-c3ccno3)cc2)cc2cc(Cl)ccc21 2325877423 QRUCQCAAWMMOSB-UHFFFAOYSA-N 393.874 5.152 0 50 GKAA FC(F)(F)c1cccc(Oc2ncccc2CNC2CC3(CCCC3)C2)c1 2325878359 MILWLYHMNPKLSU-UHFFFAOYSA-N 376.422 5.705 0 50 GKAA Cc1ccc(C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1 637889 KKEFHHMXQCJZAV-UHFFFAOYSA-N 377.296 5.601 0 50 GKAA Ic1ccc(-c2noc(-c3ccc4ccccc4c3)n2)cc1 1061343 IPRNSLIBYDUAAP-UHFFFAOYSA-N 398.203 5.161 0 50 GKAA O=C(NCc1ccccc1)c1ccc(COc2ccc(Cl)cc2Cl)o1 1111925 VUHKJKZUMBOGEQ-UHFFFAOYSA-N 376.239 5.095 0 50 GKAA CCSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCC1)Cc1ccccc1-2 2071321 OPIQYYPDNVZHQL-UHFFFAOYSA-N 388.536 5.379 0 50 GKAA biogenic CCn1cc(-c2cc(C(=O)N[C@@H](C)CCCC(C)C)c3ccccc3n2)cn1 2808788 CZNOBEGWVFORED-KRWDZBQOSA-N 378.520 5.063 0 50 GKAA CCc1cccc(CC)c1NC(=O)CSc1nc2cc(Cl)ccc2s1 2862996 VLFKDMDQUFEFOR-UHFFFAOYSA-N 390.961 5.805 0 50 GKAA C[C@H](NC(=O)c1ccccc1NC(=O)Nc1cccc(Cl)c1)c1ccccc1 2868994 NWNFGDKEFOZJMN-HNNXBMFYSA-N 393.874 5.475 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)CSCc1cccc(Br)c1 2982154 FQPBPWCSRSCYNI-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA CCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910786 YJEYKDUDJXMCNV-QGZVFWFLSA-N 381.516 5.490 0 50 GKAA O=C(c1cccc(Cl)c1)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1 5028269 LYYOIZOHRWZURV-UHFFFAOYSA-N 388.854 5.029 0 50 GKAA COc1ccc2cc(CNCc3cccc(F)c3)c(-c3ccsc3)nc2c1 11786332 ZRTDOEYEWOBOKP-UHFFFAOYSA-N 378.472 5.401 0 50 GKAA S=C(Nc1ccn(Cc2ccccc2)n1)Nc1ccc(Cl)cc1Cl 13330388 WOKFFTDDSHUGFG-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA CCCCc1ccc(NC(=O)Nc2c(C)nn(Cc3ccc(C)cc3)c2C)cc1 13331380 MPGCWPAYDBMYTM-UHFFFAOYSA-N 390.531 5.843 0 50 GKAA Cc1cc2c(c(C(C)(C)C)c1)O[PH](=O)Oc1c(cc(C)cc1C(C)(C)C)C2 150398926 LVDRGWMJYXZLDB-UHFFFAOYSA-N 386.472 6.650 0 50 GKAA O=C1[C@H](c2c[nH]c3ccccc23)CC(c2ccccc2)=NN1Cc1ccccc1 754324 ONGJDKFPARZJFE-NRFANRHFSA-N 379.463 5.088 0 50 GKAA CCCOC(=O)c1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 1787726 UUXPDPRMXHGNGF-UHFFFAOYSA-N 398.846 5.123 0 50 GKAA Cc1ccc(-c2nnc3sc(COc4ccc(Cl)cc4Cl)nn23)cc1 2224502 PYWHCPADHDSOIU-UHFFFAOYSA-N 391.283 5.047 0 50 GKAA CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)CO1 2540058 FCOHEOSCARXMMS-UHFFFAOYSA-N 376.283 5.476 0 50 GKAA in-vitro CSc1ccc(Cl)c(C(=O)Nc2c(C)cc(Br)cc2C)c1 4842935 MQPLVFXOUXXOHO-UHFFFAOYSA-N 384.726 5.694 0 50 GKAA CCc1cc(-c2nnc(SCc3csc(-c4ccccc4)n3)n2C)cs1 6708698 MWDGHVDRKNVJMQ-UHFFFAOYSA-N 398.582 5.522 0 50 GKAA Cc1ccc(Cn2ccc(NC(=S)Nc3ccccc3C(F)(F)F)n2)cc1 6966067 QNNJRILGXHVGSX-UHFFFAOYSA-N 390.434 5.068 0 50 GKAA CC(C)Oc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1 8586716 VRDQMPGQULFGAQ-UHFFFAOYSA-N 388.492 6.003 0 50 GKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13320484 SNDBTZJPCSNOEN-JTQLQIEISA-N 386.776 5.871 0 50 GKAA CC(=O)c1cc(CN2CCC[C@@H](CCc3ccccc3C(F)(F)F)C2)n(C)c1 71681358 UMUHCQIZFLPQLS-KRWDZBQOSA-N 392.465 5.091 0 50 GKAA Brc1ccccc1-c1ccc(-n2c3ccccc3c3ccccc32)cc1 141909805 IPJQGEJRMPUZEW-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA CCCCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)cc1C(C)C 231422829 OGXWBKNOZYYZHX-QGZVFWFLSA-N 375.534 5.028 0 50 GKAA Cc1cc(CN2CCCC[C@@H]2[C@H]2CCCC[C@H]2O)nc(-c2ccc(Cl)cc2)n1 252492569 MPHYCIIMNNJIBX-YPAWHYETSA-N 399.966 5.011 0 50 GKAA Clc1cccc(Cl)c1CN1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21 1775973727 NEJSCVZHXGFWKA-PEYKTXOXSA-N 391.386 5.388 0 50 GKAA CC(=O)Nc1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1 666495 VZZDTRZUVYOZBU-UHFFFAOYSA-N 381.526 5.554 0 50 GKAA COc1cccc(C(=O)Nc2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1 817476 LRVDUXIXLKLBTN-UHFFFAOYSA-N 388.423 5.078 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3ccco3)cc(-c3ccccc3)nc12 993241 ZRZQDGWFLBXCAB-UHFFFAOYSA-N 376.843 5.387 0 50 GKAA C[C@@H](Oc1cccc(Cl)c1)c1nc(-c2ccc(Br)cc2)no1 1141148 GIKLYGRTIRAQIN-SNVBAGLBSA-N 379.641 5.293 0 50 GKAA CCOc1ccc(NC(=O)[C@@H]2CC2(c2ccccc2C)c2ccccc2C)cc1 1186919 ORCKLCYORFJRSS-DEOSSOPVSA-N 385.507 5.647 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1C 1209740 SXHMFCOAEGRKHP-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA O=C(/C=C/c1ccc(Br)cc1)NC(c1ccccc1)c1ccccc1 2115018 MEBNAMWKTJEDRN-DTQAZKPQSA-N 392.296 5.368 0 50 GKAA Cc1ccc([C@H](NC(=O)[C@H](c2ccccc2)C2CCCC2)c2ccccc2)cc1 2349430 YANTXYVDNIRXEZ-CLJLJLNGSA-N 383.535 6.175 0 50 GKAA CCCc1ccc(C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1 2931668 YHHMAILEJNEKCD-NTKDMRAZSA-N 384.523 6.231 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)oc2c1 2972534 PCCSKQLUKFVAIS-WLRTZDKTSA-N 388.854 6.109 0 50 GKAA CCC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1cccc(C)c1 3666960 PZMULTNJAJQBLJ-ALMXEBCXSA-N 381.519 6.257 0 50 GKAA CCOc1ccc(C2=NN(c3cccc(Cl)c3)[C@@H](c3ccccc3F)C2)cc1 4957758 SYFNARRGLRGDTH-HSZRJFAPSA-N 394.877 6.234 0 50 GKAA CSc1ccc2cc(CN[C@@H]3CCOC(C)(C)C3)c(OCC(C)C)nc2c1 12243308 KSGVVGXVQRNQNU-GOSISDBHSA-N 388.577 5.039 0 50 GKAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2csc3nc(-c4ccccc4)cn23)C1 12317115 YRYDELNMMBEYDH-OPAMFIHVSA-N 379.529 5.104 0 50 GKAA CC(C)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@]12C 12404012 HVYWMOMLDIMFJA-REBUVGRLSA-N 386.664 7.389 0 50 GKAA biogenic,in-vivo CCn1c(COc2ccc(C)c(C)c2)nnc1SCc1cccc(Cl)c1 17079205 QVOJVTSBTZGMJO-UHFFFAOYSA-N 387.936 5.440 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cc1C 20615135 BJTCBJIBNDVHNR-UHFFFAOYSA-N 375.444 5.256 0 50 GKAA Cc1nc(C(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)c(C)o1 71775581 YHMANUDIYNTJLS-UHFFFAOYSA-N 393.874 5.332 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(F)cc1)[C@@H]2O 253499522 PMEHFZAZGYAERC-ODHTVOOQSA-N 396.546 5.504 0 50 GKAA Cc1cc(C)c2c(-c3ccccc3)nc(SCc3csc(Cl)n3)n2n1 1875333870 OJBKJZQEFXRQBN-UHFFFAOYSA-N 386.933 5.415 0 50 GKAA CCc1c(-c2ccc(Cl)s2)nc2ccc(Br)cc2c1C(=O)O 647521 WOWNFZQDIRANMI-UHFFFAOYSA-N 396.693 5.640 0 50 GKAA O=C(N[C@@H](Nc1cccc2ccccc12)C(Cl)(Cl)Cl)c1cccs1 726101 SDSIQKMKDNLXHF-MRXNPFEDSA-N 399.730 5.440 0 50 GKAA COc1ccc(CSc2nnc(SCc3ccccc3F)s2)cc1 1088875 TYJIQXGYDQADFR-UHFFFAOYSA-N 378.519 5.270 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2[C@@H](C)CCC[C@@H]2C)cc1Cl 1124189 CFVAQVHQPJUWHS-HOTGVXAUSA-N 384.907 5.304 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc3ccccc3c2)c1 1136892 GBYPQKMCBCIRPZ-UHFFFAOYSA-N 396.874 5.249 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)c[nH]c1NC(=O)Nc1ccc(Cl)cc1 1389437 DAYPJOAJCKJOCW-UHFFFAOYSA-N 383.835 5.156 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1773700 DIRNLGXRVOINQR-UHFFFAOYSA-N 392.204 5.810 0 50 GKAA Cc1c(CCC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12 2137365 GMCMEYZNEXEIDX-UHFFFAOYSA-N 382.799 5.185 0 50 GKAA biogenic Cc1c(C(=O)Nc2ccc(N(C)C)cc2)c(-c2ccccc2)nn1-c1ccccc1 2743903 CMERIIZNWIPPAD-UHFFFAOYSA-N 396.494 5.166 0 50 GKAA CCc1ccc2oc(-c3ccc(NC(=O)c4ccc(C)cc4Cl)cc3)nc2c1 2987880 KEBXGBQEOVNGAA-UHFFFAOYSA-N 390.870 6.271 0 50 GKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1 4712910 ZJJZYZVTHYJNOT-FMSCCAQESA-N 398.506 5.687 0 50 GKAA COc1cc(CN(C)Cc2cccc3ccccc23)ccc1OCc1ccccc1 4986544 KGMZBUREXKZUEH-UHFFFAOYSA-N 397.518 6.059 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)NCc3cccnc3)c2c1 6789027 ZLKCTTNSDPXVKX-UHFFFAOYSA-N 381.479 5.152 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(/C=C/c2ccccc2Cl)s1 9329008 UTWWBHWDPDNRJS-CMDGGOBGSA-N 391.283 5.659 0 50 GKAA Fc1cccc(CNCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)c1 14974876 KZMUKWOUIZXTBQ-UHFFFAOYSA-N 392.455 5.121 0 50 GKAA Cc1c(Cl)cccc1NC(=O)NCCC(c1ccccc1)c1ccccc1 17077512 OIVLXNKQHYRYBU-UHFFFAOYSA-N 378.903 5.992 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 25572717 YKWOYOGIGNHSML-IFMALSPDSA-N 378.834 5.721 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@@]21C 84670801 RJNGJYWAIUJHOJ-KKFSNPNRSA-N 387.696 7.435 0 50 GKAA in-vitro CCOCc1ccc(N[C@@H](C)c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1 150977016 HHZWJNIRWZZGHD-LBPRGKRZSA-N 392.286 5.753 0 50 GKAA O=C(O[C@@]12CC[C@@H](C1)[C@@H]1CC[C@@H]3CC[C@@H]2[C@H]13)c1ccc(Br)cc1 216465117 PRAMQQSVETYUPR-AAJBWJRKSA-N 375.306 5.211 0 50 GKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(-c4ccc(F)c(F)c4)cc3)CC2)CC1 248211911 DOTCXRSWJCSMMA-CHDDOINTSA-N 396.565 8.512 0 50 GKAA Cc1ccc(Cc2ccccn2)cc1NCc1ccc(CN2CCCCC2)cc1 1775988344 KRCHLTCJJWJANS-UHFFFAOYSA-N 385.555 5.579 0 50 GKAA CC(C)(C)c1ccc(CN(C(=O)c2ccc(Cl)cc2)c2ccccn2)cc1 1857798812 BJTWZVHLFNUSDS-UHFFFAOYSA-N 378.903 5.880 0 50 GKAA Cc1cc(OC(=O)Nc2ccc(F)cc2F)c(Cl)cc1Br 641142 FJRTVCGFHYXOEO-UHFFFAOYSA-N 376.584 5.300 0 50 GKAA O=C(N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccco1 787635 VSCZBWCLUBMSGZ-GFCCVEGCSA-N 385.099 5.151 0 50 GKAA CCc1ccc([C@H](C)NS(=O)(=O)c2ccc3oc4ccccc4c3c2)cc1 1077887 PAZUXACKMGRSFT-HNNXBMFYSA-N 379.481 5.188 0 50 GKAA CCN(CC)c1ccc(NC(=O)CSc2cc(C)c3ccccc3n2)cc1 1108510 AYCQILZVNIWODF-UHFFFAOYSA-N 379.529 5.120 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(=O)Nc1cccc(Cl)c1)c1ccco1 1143238 XOQCDQNXUSQANA-UHFFFAOYSA-N 375.211 5.091 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc(OC)c4)nc3c2)c1 1210861 XMEMZHCMVCEIAN-UHFFFAOYSA-N 388.423 5.154 0 50 GKAA CC(C)(C)c1cc(C(=O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O 1237091 AWAARFMNDABSQC-UHFFFAOYSA-N 396.556 5.839 0 50 GKAA O=C(Nc1nnc(Cc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 2227452 QPVJMXSFMVYUSQ-UHFFFAOYSA-N 379.272 5.080 0 50 GKAA CC[C@@](C)(c1ccccc1)[C@H](OC(=O)c1cccc(C(=O)O)c1)c1ccccc1 3136885 KUZKJQKIQSRWRK-RDGATRHJSA-N 388.463 5.651 0 50 GKAA c1ccc(N[C@@H](c2ccccc2)[C@@H](c2ccccc2)n2nnc3ccccc32)cc1 5331905 NVNWNXYTWLXPKS-IZZNHLLZSA-N 390.490 5.874 0 50 GKAA CCn1c(SCc2ccc(F)cc2Cl)nnc1-c1ccc(Cl)cc1 13325520 WUYGNAXXQNGRCQ-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)cc1 20603713 VEWLXNFLJAJYPT-UHFFFAOYSA-N 391.465 6.263 0 50 GKAA c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)n2)cc1 28064418 XXAQABLAEGPJOZ-HXUWFJFHSA-N 387.533 6.227 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccccc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 100671644 WYGFRXFLYCUKSU-YADHBBJMSA-N 376.839 5.666 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 253609471 UCTLRSWJYQTBFZ-PGWAQCGGSA-N 384.648 7.309 0 50 GKAA biogenic O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1cscc1Cl 1875342798 HJUZGAUPAYTJBL-UHFFFAOYSA-N 389.267 5.246 0 50 GKAA Cc1cc(Br)c(F)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840579 HBLFIWYOEIBNRF-UHFFFAOYSA-N 396.325 6.258 0 50 GKAA Cc1ccccc1C[C@H](CO)CN[C@@H](C)c1ccc(Oc2ccccc2)cc1 2325841683 CZLGCUZBXRGFAD-SFTDATJTSA-N 375.512 5.289 0 50 GKAA O=C(Nc1ccc(Br)cc1)Oc1ccc(Nc2ccccc2)cc1 641607 FFGAUVXWQCTAIK-UHFFFAOYSA-N 383.245 5.804 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc4c(c3)OCO4)c2C)cc1 657046 OTRVNGAESVLYBU-UHFFFAOYSA-N 396.446 5.500 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4ccccc4F)c3)oc2c1 868810 VWUKEGHNGMTEGV-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA Cc1cc2c(cc1C)N(C(=O)CSc1nc3ccccc3[nH]1)C(C)(C)C[C@@H]2C 1174550 HFYIQGMCINFUHA-INIZCTEOSA-N 393.556 5.591 0 50 GKAA Cc1ccc(-c2csc3ncnc(Oc4ccc5ccccc5c4)c23)cc1C 1895362 WAXHIFNYWPXENA-UHFFFAOYSA-N 382.488 6.921 0 50 GKAA CCOc1cc(C(=O)Nc2ccccc2Cl)ccc1OCc1ccccc1 2836755 AYCKRMDKUSUMIP-UHFFFAOYSA-N 381.859 5.570 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NC(=O)c2ccco2)cc1 2970331 VYPRHIPZQAZUQD-UHFFFAOYSA-N 375.211 5.091 0 50 GKAA COc1ccc(-c2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2C)cc1 2979809 NAYUHWYORGFCBW-UHFFFAOYSA-N 393.295 5.686 0 50 GKAA Cc1cccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)c1 17138985 RNQNEARVRMNVHT-UHFFFAOYSA-N 379.272 5.464 0 50 GKAA CC[C@@H](NC(=O)c1sc(-c2cccnc2)nc1C)C12CC3CC(CC(C3)C1)C2 20607097 INFLPQJEIDANMU-YLSHDAJPSA-N 395.572 5.238 0 50 GKAA CC(C)C(=O)c1ccc(-c2cc(NCc3ccncc3)nc3[nH]ccc23)s1 72410311 DCEZFEYDVQLART-UHFFFAOYSA-N 376.485 5.137 0 50 GKAA O=C(c1ccco1)N1N=C(c2ccco2)C[C@H]1c1ccc(Cl)c(Cl)c1 170615643 XAGYQRICQKLTCF-HNNXBMFYSA-N 375.211 5.171 0 50 GKAA C[C@H]1CCCN(c2nc(-c3ccccc3)c3cc(Br)ccc3n2)C1 170618955 AWRSWAYFWPCBSP-AWEZNQCLSA-N 382.305 5.296 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1cccc(C(F)(F)F)c1)N2 245296145 KWRGCTBNJCAWIA-ROILNYFKSA-N 387.401 5.700 0 50 GKAA CC[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 409414176 QBDHHZLEIBPNSS-UXEUWZNESA-N 386.576 5.722 0 50 GKAA O=C(NC(c1ccccc1)c1ccccc1)C1c2ccccc2Oc2ccccc21 805658 KCVQNEQVUWDLTN-UHFFFAOYSA-N 391.470 5.830 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)NCCC(c1ccccc1)c1ccccc1 997013 QCJLCQZEUYBCNK-UHFFFAOYSA-N 393.914 5.366 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=S)NC(=O)C4CCCC4)cc3)sc2c1 1079259 RKVFIFJSVRKEIG-UHFFFAOYSA-N 395.553 5.275 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)c(Cl)c3)s2)cc1C 1246857 PYCNVELOULUKIB-UHFFFAOYSA-N 393.299 5.773 0 50 GKAA CCCCOC(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1 1910379 QTIYWYPNFJVXOJ-UHFFFAOYSA-N 381.501 5.271 0 50 GKAA CC(C)OC(=O)c1ccc(NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)cc1 2755020 JWLQHAKQMYFNPN-MRXNPFEDSA-N 399.556 5.717 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccccc1C(=O)NC1CCCCC1 2815573 AAJIKEQLFCPTKI-NTCAYCPXSA-N 382.891 5.054 0 50 GKAA O=C1OC(c2ccc(Cl)cc2)=N/C1=C/c1cccc(Oc2ccccc2)c1 2946167 YMTNEZOPOTVFHE-XSFVSMFZSA-N 375.811 5.477 0 50 GKAA COc1cccc2c1OC1(CCCCC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 4146202 MEHSIEASXOREMU-LJQANCHMSA-N 382.891 5.553 0 50 GKAA Cc1ccc(Sc2c(C)nn([S@@](=O)c3ccc4ccccc4c3)c2C)cc1 4146255 LGDUGKUAFKFVNK-HHHXNRCGSA-N 392.549 5.684 0 50 GKAA Clc1ccccc1[C@@]1(n2ccnc2)c2ccccc2CSc2sccc21 4529096 VWDROSGRURFAOC-NRFANRHFSA-N 394.952 6.044 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3F)C2)c(=O)o1 5488485 HJSQLYYMEUGKKG-IBGZPJMESA-N 381.428 5.151 0 50 GKAA CCCCCc1cc2c(=O)c(-c3nc(C)cs3)c(C(F)(F)F)oc2cc1O 6778277 HJSVWFITVBZQQL-UHFFFAOYSA-N 397.418 5.682 0 50 GKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2I 82048847 DHZJEYGWSNDRGN-USOAJAOKSA-N 398.328 5.239 0 50 GKAA in-vitro O=C(Oc1ccc2cnccc2c1)c1cn(CCCCCF)c2ccccc12 95803995 MNQAKSFPQIRIJA-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro Fc1cccc(-c2nc3n(n2)[C@@H](C(Cl)(Cl)Cl)Nc2ccccc2-3)c1 225402986 WWNSDRAUEDJZBY-HNNXBMFYSA-N 383.641 5.046 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 245380079 QLTHEAUBVAFHOR-RXVVDRJESA-N 380.900 5.952 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(Br)c(Cl)c1 671346 UDWVPFXHCBWWEI-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA Clc1ccc(-c2nc(Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1 752973 ZZGURSTYKQCGMD-UHFFFAOYSA-N 389.842 5.465 0 50 GKAA biogenic,in-vitro Cc1[nH]c2ccccc2c1C1=CC(c2ccccc2)=NN=C(c2ccccc2)C1 847468 ATGYLJWRECLQKW-UHFFFAOYSA-N 375.475 6.157 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)/C(=C/c1ccccc1)c1ccccc1 951509 MDMMZFMNUVGABN-XMHGGMMESA-N 377.871 5.836 0 50 GKAA O=C(c1cccc(Br)c1)N(Cc1ccccc1)Cc1ccccc1 1227107 NYQRXCFMAWYPJU-UHFFFAOYSA-N 380.285 5.292 0 50 GKAA CCCOC(=O)c1cccc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)c1 1776846 IZLKCSLTCVRHCL-CYBMUJFWSA-N 381.501 5.127 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Cc2ccccc2)s1 1835528 WHYILJGTSVXEJK-UHFFFAOYSA-N 379.272 5.080 0 50 GKAA Cc1cc(Br)c(OC(=O)Nc2ccccc2C(F)(F)F)cc1C 2167800 RCNHXWLWZRXKOD-UHFFFAOYSA-N 388.183 5.696 0 50 GKAA COC(=O)c1cc(-c2ccc(SC)cc2)n(-c2ccc(C(F)(F)F)cc2)n1 2540640 KSGGVVZMQIRRLK-UHFFFAOYSA-N 392.402 5.067 0 50 GKAA CC1(C)COP(=O)([C@@H](Nc2ccc(Cl)cc2)c2ccc(O)cc2)OC1 2810186 DYULQBDJAKGKSP-QGZVFWFLSA-N 381.796 5.422 0 50 GKAA Cc1ccc2nc(-c3cccc(NC(=O)/C=C/c4ccc(Cl)cc4)c3)oc2c1 2973320 WSQCRTDILHXXIX-XYOKQWHBSA-N 388.854 6.109 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1CCc1ccccc1 5050424 UYIYYMJXPLIZQU-CCEZHUSRSA-N 386.882 5.463 0 50 GKAA Nc1c(C(=O)c2ccc(F)cc2)sc2nc3c(c(-c4ccco4)c12)CCCC3 6756680 NZSAOIXYZOCCHI-UHFFFAOYSA-N 392.455 5.387 0 50 GKAA COc1ccc2nc3oc(C(=O)Nc4cccc(C(F)(F)F)c4)cc3cc2c1 8600280 ATVRDBUOKWWDTC-UHFFFAOYSA-N 386.329 5.261 0 50 GKAA O=C(NCCc1cccc(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 13320430 OGNMWVARSSUKPH-UHFFFAOYSA-N 377.193 5.376 0 50 GKAA COC(OC)c1ccc(Br)cc1Oc1ccc(Cl)c(C)c1C 44127118 SVRDJRPEQZUQGB-UHFFFAOYSA-N 385.685 5.803 0 50 GKAA CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)Cc1ccccc1 137591235 FSXSEGYVGKNUIN-QHCPKHFHSA-N 399.456 6.348 0 50 GKAA CC[C@H](C)Oc1cc(CNc2ccccc2N2C[C@H]3CC[C@H]2C3)ccc1OC 1875268875 YCBONRZCQMVQLI-IHPCNDPISA-N 380.532 5.473 0 50 GKAA O=C(Nc1cc(Cl)ccc1O)c1cccc2c(Br)cccc12 1066423 DLTGSPPBZXGBCD-UHFFFAOYSA-N 376.637 5.214 0 50 GKAA CCOc1ccc2nc(NC(=O)/C=C/c3c(F)cccc3Cl)sc2c1 1114881 OHCPEASXFMTALK-VQHVLOKHSA-N 376.840 5.139 0 50 GKAA O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 1143569 MOIVZPWYZBMOBK-UHFFFAOYSA-N 379.268 5.281 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)C(Cl)(Cl)Cl)c3C)nc2c1 1207624 CCZODWOCUUPEOJ-UHFFFAOYSA-N 383.662 5.420 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)ccc1Cl 1408144 HNXXSCXYELUUME-UHFFFAOYSA-N 391.858 5.209 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)sc2c1 2029726 YOGCVFSFLCDARP-UHFFFAOYSA-N 393.899 6.569 0 50 GKAA Cc1ccc(OC(=O)C(c2ccccc2)c2ccccc2)c(Br)c1 2134634 UTXHEHNCZSJVKU-UHFFFAOYSA-N 381.269 5.495 0 50 GKAA CCCCCCc1ccc(C(=O)Oc2ccc(C3=CC[C@@H](C)CC3)cc2)cc1 2837469 GEEVQGMPKHZJHG-HXUWFJFHSA-N 376.540 7.232 0 50 GKAA Cc1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1Cl 2874119 VHVKMPNKSKVCSW-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CC(C)COP(=O)(OCC(C)C)[C@H](Nc1ccccc1)c1ccc(F)cc1 2918303 UVUMVPUPXCSFJN-NRFANRHFSA-N 393.439 6.475 0 50 GKAA CC(C)CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCC3 2954009 GJGKCLNPTCNBCF-UHFFFAOYSA-N 384.570 5.133 0 50 GKAA Cc1ccc(-c2nc3ccc(C)cn3c2NC(=O)c2ccc(Cl)cc2)cc1 4815730 QSJQJHYVDFOSJG-UHFFFAOYSA-N 375.859 5.524 0 50 GKAA CN(C[C@@H](O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C1CCCCC1 4845026 UESXOBVFCVOXTG-LKUXSMQASA-N 397.603 5.159 0 50 GKAA C[C@@]1(c2ccncc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 5739217 MEEQXGJIRPPVHM-UNMCSNQZSA-N 393.849 5.291 0 50 GKAA Cc1cccc(-n2ncc3c2CCC[C@H]3NCc2ccccc2OC(F)F)c1C 11762994 MOUYMAXEHYVANZ-LJQANCHMSA-N 397.469 5.258 0 50 GKAA CN(C)C(C)(C)c1nnnn1[C@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12381202 KDNZZDWBTGESGU-HGPCXVNDSA-N 396.366 5.077 0 50 GKAA CCCCc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1 13331420 OXNIDUOFKBHFMT-UHFFFAOYSA-N 390.531 5.843 0 50 GKAA O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)nn1-c1ccccc1Cl 25781861 CDOZGROUQZFELR-UHFFFAOYSA-N 385.609 5.337 0 50 GKAA O=C1C[C@H](c2ccc(F)c(F)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587204 DIMPIKDIRGDSCV-QGZVFWFLSA-N 388.417 5.442 0 50 GKAA FC(F)(F)c1cc(-c2cccs2)n2ncc(-c3ccc(Cl)cc3)c2n1 759363 VQGCCSRYKCIOTI-UHFFFAOYSA-N 379.794 5.797 0 50 GKAA CN(C)CCn1c2ccccc2n2cc(-c3ccc(-c4ccccc4)cc3)nc12 821035 QBFYJZGFOCBRGO-UHFFFAOYSA-N 380.495 5.185 0 50 GKAA CSc1ccccc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 1073839 XYDVYXTYKMYWLZ-UHFFFAOYSA-N 376.506 5.938 0 50 GKAA CC[C@H](Sc1nc2ccc(N)cc2s1)C(=O)Nc1ccc(Cl)cc1 1111988 QZKYWRCMOWLQEM-AWEZNQCLSA-N 377.922 5.041 0 50 GKAA CCc1ccc([C@@H](C)NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 2105010 FVJUVUIMXKCMPJ-JPYJTQIMSA-N 375.537 5.960 0 50 GKAA Cc1ccc(C(=O)COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)cc1 2297485 GQFVWVITMRHWLL-UHFFFAOYSA-N 398.458 5.262 0 50 GKAA O=S(=O)(Nc1ccccc1Oc1ccccc1)c1cc(Cl)ccc1Cl 2772321 FMVXOGHOIXRRPB-UHFFFAOYSA-N 394.279 5.587 0 50 GKAA COc1ccc([C@H](NC(=O)Cc2ccc3c(c2)CCCC3)c2ccccc2)cc1 2878098 QCEBYLOKZKWTLR-AREMUKBSSA-N 385.507 5.022 0 50 GKAA CCCCCc1ccc(-c2ccc(C(=O)Nc3ccc4ccccc4c3)cc2)cc1 4005665 PZNMHSYSHWTAMY-UHFFFAOYSA-N 393.530 7.492 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO 4654958 FMVHVRYFQIXOAF-DOFZRALJSA-N 375.597 6.021 0 50 GKAA endogenous,in-man CCOc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN32)cc1 12276080 VUSRMDMMSZSLNN-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C(C)C)cc1 13616493 SMOXFKCJTZLQCB-ICSRJNTNSA-N 385.305 5.283 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(C(=O)O)cc4)c3n2)s1 20615273 XVDOYJORUWOSAG-UHFFFAOYSA-N 399.422 5.402 0 50 GKAA 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]3CC[C@@]21C 71774380 YXZVCZUDUJEPPK-NLCUXKGASA-N 390.608 5.596 0 50 GKAA biogenic,in-vitro COc1ccc(-c2cs/c(=N/Cc3ccccc3)n2-c2ccc(C)cc2)cc1 100341652 KJJYBENXVAMQQY-OCOZRVBESA-N 386.520 5.624 0 50 GKAA Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)NC(=O)c1ccncc1Cl 170646507 NGOQJJKGSJYECM-JTQLQIEISA-N 392.311 5.311 0 50 GKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccs3)=NN12 843653 PBPZWQVXKILORB-UWJYYQICSA-N 394.883 5.154 0 50 GKAA Cc1ccc(-c2noc(CN(C(=O)c3ccc(C(C)(C)C)cc3)C(C)C)n2)cc1 1079274 HOYZFRGJYLESOC-UHFFFAOYSA-N 391.515 5.393 0 50 GKAA O=C(c1cccs1)c1cn(CCOc2ccccc2Cl)c2ccccc12 1114937 GYAJWLBCAFVHPX-UHFFFAOYSA-N 381.884 5.666 0 50 GKAA aggregator O=c1c2ccccc2nc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1 1804760 HWXYJFSYLDUUAO-UHFFFAOYSA-N 396.874 5.471 0 50 GKAA COc1ccc(CSc2nnc(SCc3cccc(Cl)c3)s2)cc1 2508597 XVEYWJYARAZZEP-UHFFFAOYSA-N 394.974 5.785 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1)c1ccc(F)cc1 2854037 MESFDZQFUXEYRN-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA Cc1ccc(C(=O)CSc2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1 4050234 OTWPUHLLSSPLFV-UHFFFAOYSA-N 378.375 5.039 0 50 GKAA CN1C(c2ccc(Br)cc2)=NN=C(c2ccccc2)c2ccccc21 4574939 WSWYHLXWOLQJNO-UHFFFAOYSA-N 390.284 5.098 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2cccc(F)c2)cc1OC 5073961 JMFXEZJLWLEQDC-NRFANRHFSA-N 394.421 5.338 0 50 GKAA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1 6779811 LJUDTXPEYPVAHO-XBUKWRRESA-N 392.583 6.690 0 50 GKAA biogenic CC1=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C)cc4)c(Cl)c3)C(=O)[C@H]2C1 18118836 ARMZKORMJCUSJP-ROUUACIJSA-N 381.859 5.286 0 50 GKAA CCOc1ccc2ccccc2c1-c1nc2sc3c(c2c(=O)[nH]1)CCCC3 18144277 IJNZTCSQDCQGPF-UHFFFAOYSA-N 376.481 5.082 0 50 GKAA Clc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 25559773 NMNLHKNOQDKXRI-PXNSSMCTSA-N 385.250 5.829 0 50 GKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 25572870 RLWASFGQVCIKHC-GGAORHGYSA-N 392.861 6.030 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ncc(C)s1 169745219 LALGELPHLJBAEK-UHFFFAOYSA-N 388.209 5.508 0 50 GKAA CN(C)P1O[C@H]2CC[C@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655288 LDNJQMOJONDRRB-GKWRPGSXSA-N 379.525 5.992 0 50 GKAA C[C@H](N[C@@H](C)c1cc(F)ccc1-n1cccn1)c1ccc(OC(F)(F)F)cc1 2325728269 QGPFBNVXNRAHCZ-KBPBESRZSA-N 393.384 5.322 0 50 GKAA S=C(Nc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1 1071956 ZRSOPBGJVLSZEA-UHFFFAOYSA-N 392.915 5.547 0 50 GKAA Cc1c(NC(=O)/C=C/c2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1 1207511 CPKMGKAOJKMLGP-FMIVXFBMSA-N 389.842 5.504 0 50 GKAA CC(C)(C)c1cc(C(C)(C)C)c2[nH]c3c(C(C)(C)C)cc(C(C)(C)C)cc3c2c1 2164273 OVSGNPWPCZRNKI-UHFFFAOYSA-N 391.643 8.511 0 50 GKAA COCCSc1ccccc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 2865287 KOFKYKXXPWENDV-UHFFFAOYSA-N 389.826 5.350 0 50 GKAA CSc1ccccc1C(=O)Nc1ccccc1C(=O)N[C@H](C)c1ccccc1 2878189 BLIRSGOGBVNGMU-MRXNPFEDSA-N 390.508 5.152 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccc(Cl)cc1 2991643 CKVQOYDFVQLKBD-UHFFFAOYSA-N 397.927 5.958 0 50 GKAA CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C 3796232 VAPSMQAHNAZRKC-PQWRYPMOSA-N 399.575 5.101 0 50 GKAA biogenic,in-man COc1cc2c(cc1NC(=O)[C@H](C)Sc1ccc(C)cc1)oc1ccccc12 4832074 QUCRUGBSXPEIMP-HNNXBMFYSA-N 391.492 6.022 0 50 GKAA Cc1cc(NC(=O)[C@H](C)Sc2ccc(Cl)cc2)ccc1Br 5107064 NPBGFBAUFSBONK-NSHDSACASA-N 384.726 5.530 0 50 GKAA COc1cccc(F)c1-c1c(-c2ccccc2)ncn1Cc1cc(C2CC2)[nH]n1 67542286 AHKOSFXAWHUXPI-UHFFFAOYSA-N 388.446 5.014 0 50 GKAA CN(Cc1cc(C2CC2)on1)C(=O)Nc1ccc(SCc2ccco2)cc1 96136856 GLLXSFOSPFOEFF-UHFFFAOYSA-N 383.473 5.101 0 50 GKAA O[C@H](CN1CCc2sccc2[C@H]1c1cccs1)c1ccc(Cl)cc1 247800235 UVSZGDFFYYPRTA-APWZRJJASA-N 375.946 5.144 0 50 GKAA Cn1c(C(=O)Nc2cccc(CN3CCCCC3)c2)cc2ccc(Cl)cc21 952982521 YSCUQEJOPANZMR-UHFFFAOYSA-N 381.907 5.070 0 50 GKAA Clc1ccc(-c2csc3ncnc(Nc4ccc5c(c4)OCO5)c23)cc1 951374 HSXBINFIZIXNQC-UHFFFAOYSA-N 381.844 5.484 0 50 GKAA CCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)C[C@@H](c1ccccc1)C2 1076774 QXXRZWISEZPUOD-HNNXBMFYSA-N 380.875 5.009 0 50 GKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1cccs1)C2 1461211 GRZUFHMWDXLWDF-OAHLLOKOSA-N 385.529 5.567 0 50 GKAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1cc(Br)ccc1Cl 2056916 DKRQCXVGOHRCRR-UHFFFAOYSA-N 398.687 5.926 0 50 GKAA COc1ccc(Cl)cc1NC(=O)CCCOc1ccc(Cl)cc1Cl 2573596 MLDJERSZZDPAIU-UHFFFAOYSA-N 388.678 5.453 0 50 GKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccc(C)o1 2761581 JVCMPMBBBZQLNW-UHFFFAOYSA-N 391.448 5.509 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(Br)cc1Cl 2878236 DHFVGMPBIYWRIN-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CCOc1ccccc1OCCCOc1ccc(C(=O)c2ccccc2)cc1 2984044 YARLCXSGGZWHHL-UHFFFAOYSA-N 376.452 5.164 0 50 GKAA Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)C[C@@H]2c1ccccc1 4776926 OLANKQQHIMCNCM-HXUWFJFHSA-N 387.870 6.219 0 50 GKAA O=C(CCC1CCCCC1)Nc1ccccc1NC(=O)CCC1CCCCC1 4865474 RURMLRRXBLVJBF-UHFFFAOYSA-N 384.564 6.285 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N([C@@H]1CC[C@H](C)C1)CC2 5033065 ISLQETMKIRTGFE-YWBKXGLFSA-N 385.935 5.493 0 50 GKAA Cc1cc(SCC(=O)Nc2ccccc2C(F)(F)F)nc2ccccc12 11903130 ZQAAHYJLKCWTMX-UHFFFAOYSA-N 376.403 5.293 0 50 GKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1nccs1 20208261 JHXFNZPDVMOMHV-QHCPKHFHSA-N 389.524 5.171 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)s1 20615291 PVAICACQBJSDCP-UHFFFAOYSA-N 381.451 6.272 0 50 GKAA O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2 27645646 XLGSEOAVLVTJDH-UHFFFAOYSA-N 392.584 5.240 0 50 GKAA in-vivo CC[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 60272717 VMOPXFUKKSSVEI-NXSWCZIYSA-N 396.703 8.952 0 50 GKAA Cc1cccc(-c2ncc(CN[C@H](c3nc4ccc(C)cc4[nH]3)C(C)C)cn2)c1 67678383 GVKWRNPLLHEUSP-QFIPXVFZSA-N 385.515 5.124 0 50 GKAA Cc1cc(CN2CCCC[C@@H]2[C@H]2CCCC[C@@H]2O)nc(-c2ccc(Cl)cc2)n1 252492568 MPHYCIIMNNJIBX-VSKRKVRLSA-N 399.966 5.011 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 257348296 DCQBOIHKCBTVFH-SROCZHJCSA-N 397.647 5.943 0 50 GKAA Cc1sc(CCNC(=O)c2cc(Cl)cc(Cl)c2)nc1-c1ccccc1 1875316340 KIELFNPDWVPBEN-UHFFFAOYSA-N 391.323 5.398 0 50 GKAA Cc1cccc(NC[C@@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1 626694 DUOFLPNDGWGKFH-GOSISDBHSA-N 399.321 5.883 0 50 GKAA O=C(Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CCC2)c1ccccc1 970536 RJAXOKVYADTUQH-UHFFFAOYSA-N 396.899 5.395 0 50 GKAA O=C(NC(=S)Nc1cccc(-c2nc3ccccc3s2)c1)c1cccs1 1176594 FWXYOSWFCNWTLA-UHFFFAOYSA-N 395.534 5.152 0 50 GKAA CCOC(=O)c1c2ccc(OCc3c(F)cccc3Cl)cc2n2ccccc12 1398667 BUHVMGHJMMKZES-UHFFFAOYSA-N 397.833 5.641 0 50 GKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)cc1C 2081809 JXZPQQWKXCPYDQ-IBGZPJMESA-N 380.491 6.010 0 50 GKAA CC[C@@H](C)c1ccc(-c2nc3ccc(Br)cc3c(C(=O)O)c2C)cc1 2735561 YMJMVVCOCCXSSD-GFCCVEGCSA-N 398.300 6.184 0 50 GKAA in-vitro COc1ccc(O[C@@H](C)C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 2849465 LAWKNTKWSKIZNE-AWEZNQCLSA-N 391.423 5.009 0 50 GKAA Cc1cccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)c1C 8772164 MCWMIQXAUJKSPS-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)Nc2ccc(Br)cc2F)on1 64985103 LRGQBDAVMJRJFV-HNNXBMFYSA-N 396.260 5.069 0 50 GKAA CC(C)c1cccc(C(C)C)c1N1[CH]N(c2c(C(C)C)cccc2C(C)C)CC1 103613714 RONWFBAJPMMQNN-UHFFFAOYSA-N 391.623 7.626 0 50 GKAA O=C(c1ccco1)N1N=C(c2ccco2)C[C@@H]1c1ccc(Cl)c(Cl)c1 170615644 XAGYQRICQKLTCF-OAHLLOKOSA-N 375.211 5.171 0 50 GKAA CCCc1nc(C)c(C(=O)O[C@@H](c2nc3ccccc3o2)C(F)(F)F)s1 225553327 SGNYWNZMHJSBBJ-AWEZNQCLSA-N 384.379 5.006 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)[C@@]34C[C@H]5CC[C@@]3(C)[C@@]5(C)CO4)ccc21 229543526 CQQWTBCRJHASJV-ZXUWPDENSA-N 388.511 5.348 0 50 GKAA COC(=O)[C@@H](Nc1cccc(COc2ccccc2)c1C)c1ccc(F)cc1 1875268834 DMHPOENDEZRAFI-QFIPXVFZSA-N 379.431 5.039 0 50 GKAA C[C@@H](CN(C)S(=O)(=O)c1c(Cl)cccc1C(F)(F)F)C1CCCCC1 1875356458 LDRVHZQEZPFAID-LBPRGKRZSA-N 397.890 5.196 0 50 GKAA O=C(c1ccc(COc2ccccc2Br)cc1)N1CCCCCC1 673090 QNXITLDJDFGKTQ-UHFFFAOYSA-N 388.305 5.044 0 50 GKAA O[C@H](CNc1ccc(Br)cc1)Cn1c2ccccc2c2ccccc21 820879 BCVIZRKXFAIKJH-QGZVFWFLSA-N 395.300 5.030 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4C)nc3c2)cc1 989740 WQDJLQXGONLENI-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc4cccnc24)C3=O)cc1 1119870 CLVBVQJILIPRCB-UHFFFAOYSA-N 380.403 5.136 0 50 GKAA CC(C)N1C(=O)S/C(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1=O 1139368 XAEOXLZAQQKACJ-DHDCSXOGSA-N 381.375 5.410 0 50 GKAA O=S(=O)(Oc1ccccc1-c1ccccc1)c1cc(Cl)ccc1Cl 2079316 HBANGWXYONJMJH-UHFFFAOYSA-N 379.264 5.428 0 50 GKAA O=C(NC(c1ccccc1)c1ccccc1)c1sc2ccccc2c1Cl 2773512 ZYCZPFIHTNMSKD-UHFFFAOYSA-N 377.896 6.074 0 50 GKAA Cc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)ccc1Br 2998209 SIRBFYKFNNMLLF-UHFFFAOYSA-N 390.664 5.923 0 50 GKAA Cc1nn(C)cc1[C@H](C)NCc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 11843762 BMRCVRWWKJXFMI-KRWDZBQOSA-N 391.563 5.028 0 50 GKAA Cc1ccccc1Cn1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)n1 13331001 IRGPLXHMNREYEH-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA C[C@H](NC(=O)c1sc2cc(Br)ccc2c1Cl)c1ccncc1 16603163 WMPOXNSDQFGBQG-VIFPVBQESA-N 395.709 5.203 0 50 GKAA Clc1ccc(CN2CCN(Cc3ccc(Cl)cc3)C2c2ccncc2)cc1 19325845 RENIMLYCKYGHQU-UHFFFAOYSA-N 398.337 5.405 0 50 GKAA C[C@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)[C@@H](O)c1ccccc1 19872080 BJMUGVJXKMIWFB-GAJHUEQPSA-N 381.903 5.131 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3cccc(F)c3)C2)n1 20785472 NCLRZGJIQGFIEU-IBGZPJMESA-N 379.454 5.110 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)Nc2ccc(Br)cc2F)on1 64985105 LRGQBDAVMJRJFV-OAHLLOKOSA-N 396.260 5.069 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@]32C=C(O)CCC2)cc1 100671129 FVPAJTUVQGPZMX-UNMCSNQZSA-N 380.875 5.514 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C=CCC[C@]4(C)[C@@H]3C[C@@H](O)[C@]12C 253609767 HDXFKPPIKDSQGU-QHQHMAFLSA-N 388.592 5.372 0 50 GKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)[C@@H]5CC[C@]43C)[C@H]2C1 254513215 FEQYNZQKANKVBR-PUMXOPJISA-N 382.632 7.351 0 50 GKAA C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC[C@H]6CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 257348295 DCQBOIHKCBTVFH-SPAZHGMOSA-N 397.647 5.943 0 50 GKAA COC[C@H](C)N(Cc1cccc(OC)c1)Cc1c(F)ccc(Cl)c1Cl 1529172436 HOVFMRRCDMKLIF-ZDUSSCGKSA-N 386.294 5.178 0 50 GKAA COc1ccc(-c2nc(CSCc3ccc(-n4ccnc4)cc3C)co2)cc1 1875332152 MOCJPDVWQRLACK-UHFFFAOYSA-N 391.496 5.278 0 50 GKAA C1CCC(c2nc(NC[C@@]3(C4CC4)CCNC3)c3c4c(sc3n2)CCC4)CC1 1875339692 UQMQEMMVYZREJR-HSZRJFAPSA-N 396.604 5.029 0 50 GKAA Cc1nc(-c2ccccc2)oc1COC(=O)c1ccc(C2CCCCC2)cc1 1875342909 MQKDOUZYWFFIRX-UHFFFAOYSA-N 375.468 6.055 0 50 GKAA C(=C1CCC[C@@H]2C1=Nc1ccccc1S[C@H]2c1ccccc1)c1ccccc1 2049286251 UZGHVXQHRUPJIO-GJZUVCINSA-N 381.544 7.490 0 50 GKAA O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H]1CCc2c(Br)cccc21 2325860428 HXKIHWNPNONGSV-INIZCTEOSA-N 399.115 5.102 0 50 GKAA O=C1c2ccccc2N[C@@H](c2cccc(C(F)(F)F)n2)N1c1ccc(F)cc1 2325866968 GRCIBWCKCUMBJY-GOSISDBHSA-N 387.336 5.011 0 50 GKAA O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCC1=O)c1ccccc1 1120385 ZFSUELMARGAKJU-IRXDYDNUSA-N 375.295 6.109 0 50 GKAA CC[C@H](C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccccc1 2734169 FYDNIFWHHXEMOL-QFIPXVFZSA-N 398.531 6.609 0 50 GKAA CCc1cc(=O)oc2cc(C)cc(OCC(=O)c3ccc(-c4ccccc4)cc3)c12 2811768 XCDLPIYIQGBFPV-UHFFFAOYSA-N 398.458 5.593 0 50 GKAA COc1ccc2cc(CNCc3cccc(Cl)c3)c(-c3ccsc3)nc2c1 15002664 VCCXXBBWVONUBJ-UHFFFAOYSA-N 394.927 5.915 0 50 GKAA CN(C)c1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)n2C)cc1 17080331 JVQVANDWEVGCMD-UHFFFAOYSA-N 393.343 5.147 0 50 GKAA O=C(Nc1cccc2cccnc12)c1cn(CCCCCF)c2ccccc12 96024559 FIWJUBZDMCCWRU-UHFFFAOYSA-N 375.447 5.582 0 50 GKAA in-vitro CCCCOc1ccc(S(=O)(=O)Oc2cc(C)c(Cl)c(C)c2)cc1C 1875302367 MTKKCDUWDQNQHJ-UHFFFAOYSA-N 382.909 5.212 0 50 GKAA CCN(CC)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(CC)CC)cc2)cc1 640467 PGSGICAGUNHFPD-UHFFFAOYSA-N 396.535 5.025 0 50 GKAA O=C(Nc1cc(Cl)ccc1Cl)c1cccnc1Oc1ccc(Cl)cc1 970385 APIBHSUIDMOADR-UHFFFAOYSA-N 393.657 6.086 0 50 GKAA COc1ccc(CSc2nnc(SCc3ccc(F)cc3)s2)cc1 1088249 NOTQRNDULNYEJU-UHFFFAOYSA-N 378.519 5.270 0 50 GKAA CCCc1sc(NC(=O)c2ccccc2OC)nc1-c1cc(C)ccc1C 1172831 LGBYUJMYSSVAAX-UHFFFAOYSA-N 380.513 5.640 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)c(Cl)cc1Cl 2142427 TXIVHNSGTMLVLF-UHFFFAOYSA-N 384.477 6.598 0 50 GKAA CCCCOc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 2496889 KYXGAMKTWMOYRD-UHFFFAOYSA-N 395.506 6.733 0 50 GKAA Clc1ccc(-c2cn3c4ccccc4nc3n2CCNC2CCCCC2)cc1 4725912 VCQRQDWOGFCJGK-UHFFFAOYSA-N 392.934 5.532 0 50 GKAA C/C(=C\c1ccco1)CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(C)n1 20784636 FWHKNMWRERHRKF-YEXLONIWSA-N 383.495 5.515 0 50 GKAA CCc1ccc(C(=O)c2cn(CCC[C@H](C)O)c3ccccc23)c2ccccc12 95215362 QRNSSTWZDKYLOO-SFHVURJKSA-N 385.507 5.749 0 50 GKAA in-vitro CCCC[Sn](CCCC)(CCCC)c1occc1C=O 169794701 YLADFMBEILHNON-UHFFFAOYSA-N 385.136 5.148 0 50 GKAA Cc1cc(C)c(NC(=O)c2csc(C3CCCCC3)c2)cc1Br 2325839900 ISQYPGADCWTKQV-UHFFFAOYSA-N 392.362 6.427 0 50 GKAA Cc1cnc(Br)c(NC(=O)c2csc(C3CCCCC3)c2)c1 2325840328 XZCBUCNIDUZRJH-UHFFFAOYSA-N 379.323 5.514 0 50 GKAA CCSc1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 656239 AKNOFIBDFSVONX-UHFFFAOYSA-N 392.509 5.118 0 50 GKAA COc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccco1 677703 VNZGEKZRCOEYPT-UHFFFAOYSA-N 392.455 5.090 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccc(F)cc1 957040 DGUUYOZAMQQQCW-UHFFFAOYSA-N 388.467 5.858 0 50 GKAA O=P(Oc1ccccc1)(Oc1ccccc1)n1c(=S)oc2ccccc21 2512321 POSVXIWJQXSIIP-UHFFFAOYSA-N 383.365 6.078 0 50 GKAA in-vitro O=C(CCNc1ccc(C2CCCCC2)cc1)c1ccc(Br)cc1 2520609 VXOUNAPLHUEYBN-UHFFFAOYSA-N 386.333 6.182 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccccc3C(C)C)cc2)cc1 3105391 CUTDGXCFYSVLIV-UHFFFAOYSA-N 375.537 6.663 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)cc1OC 4027184 QSHBTIIFXSODCK-VXKWHMMOSA-N 397.559 5.173 0 50 GKAA biogenic CC(=O)CCc1ccc(OCCCCN2CCC(Cc3ccccc3)CC2)cc1 4833263 LRJHMPPFTZIUCU-UHFFFAOYSA-N 393.571 5.322 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NCc1ccccc1 5980031 ILYSKYBZRAFRDV-UHFFFAOYSA-N 396.537 5.078 0 50 GKAA COC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 681037 WEKVOTHRNGXAFE-UHFFFAOYSA-N 390.222 5.292 0 50 GKAA O=C(Cc1coc2ccc3ccccc3c12)Nc1ccccc1Br 702396 HCWWINWKBSJCIF-UHFFFAOYSA-N 380.241 5.530 0 50 GKAA CC(C)c1ccc(-c2csc(NC(=O)/C=C/c3cccs3)c2C(=O)O)cc1 707017 NUBTZHGLDVEDHX-MDZDMXLPSA-N 397.521 5.950 0 50 GKAA Cn1c(SCC(=O)c2ccccc2)nnc1-c1sc2ccccc2c1Cl 938560 YDKKYJCEFVDZFF-UHFFFAOYSA-N 399.928 5.325 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1F 1084451 HUJZAEAMHBXWAI-QHHAFSJGSA-N 389.051 5.547 0 50 GKAA Cc1c(C)c2cc(Cl)c(OCC(=O)c3ccc4ccccc4c3)cc2oc1=O 1164277 XCIYLENNOCUWHV-UHFFFAOYSA-N 392.838 5.478 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1cccc(Cl)c1C 1215367 WWIYMLMQHXQBLO-UHFFFAOYSA-N 395.673 6.171 0 50 GKAA O=C(c1ccccc1)c1ccccc1C(=O)N(c1ccccn1)C1CCCCC1 1794653 CKJYZLSWJLDBNT-UHFFFAOYSA-N 384.479 5.292 0 50 GKAA CCCCC(=O)Nc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1 2853584 QRXRKCFTULECPC-UHFFFAOYSA-N 399.705 6.028 0 50 GKAA Cc1ccc(C(=O)C[C@@H](SCc2c(C)c(C)c(C)c(C)c2C)C(=O)O)cc1 8302524 JWFSVTLJAVMRQO-JOCHJYFZSA-N 384.541 5.497 0 50 GKAA O=C(c1ccsc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(F)cc1 12075765 GGFWPAMVEUCSGM-OAQYLSRUSA-N 376.456 5.156 0 50 GKAA CC[C@]1(C)C[C@H]([C@H](CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1 101187281 CWHCPPKINMQAJH-QLBJFCOMSA-N 383.551 5.993 0 50 GKAA CN(Cc1ccccc1C(F)(F)F)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101357905 ZFFYFVNKOHWGIR-NRFANRHFSA-N 396.412 5.231 0 50 GKAA Cc1cc(CSc2ccccc2C(=O)Nc2ccc3oc(C)c(C)c3c2)on1 185401586 AQVHURNQTMIPEQ-UHFFFAOYSA-N 392.480 5.891 0 50 GKAA O=C(Nc1cc(-c2ccccc2F)on1)c1ncoc1-c1ccccc1Cl 225735135 WKNQQPOJHKCHMW-UHFFFAOYSA-N 383.766 5.041 0 50 GKAA O=C1C[C@@H](c2ccc(O)cc2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 263588763 YCISZHMDMKGNBR-IBGZPJMESA-N 386.426 5.008 0 50 GKAA COc1ccccc1C(=O)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 709724 CGHKWUHCOHCGKK-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA COc1ccccc1C(=O)Nc1cc(-c2nc3cc(C)ccc3o2)ccc1Cl 755788 HKJYZCCDUKZNIX-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA Cc1ccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2)cc1C 1145248 YKPGPUSSGNAWSL-UHFFFAOYSA-N 399.519 5.526 0 50 GKAA COc1cccc(COc2ccc3c(C)c(Cc4ccccc4)c(=O)oc3c2)c1 1152236 VCWJELXWRWOSTM-UHFFFAOYSA-N 386.447 5.280 0 50 GKAA biogenic Cc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)c(Cl)c1 1156642 RAHXQZWOQRHBQY-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(Nc1cccc(Br)c1)c1cccc(OCc2ccccc2)c1 1156981 TVOKKVKFUNNQAF-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA Cc1cc(C)c(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c(C)c1 2081543 MJGZGWGBOSOZNV-UHFFFAOYSA-N 394.518 6.696 0 50 GKAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)c1ccc(-c2ccccc2)cc1 2882117 BNPDAGMONRTCDW-UHFFFAOYSA-N 384.863 5.273 0 50 GKAA Fc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)[C@H](c3cccs3)C2)cc1 4491739 PJBQRNOOFAQKOR-SFHVURJKSA-N 390.405 6.262 0 50 GKAA Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc3ccccc23)c1 4840151 WPSOUZRASGVENL-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccccc1)C2 4910502 WHUHEFIVKUWOCG-GOSISDBHSA-N 379.500 5.506 0 50 GKAA Cc1cccc(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c1C 13330413 VMWSWRUBMRWARO-UHFFFAOYSA-N 386.524 5.510 0 50 GKAA O=C(O)c1cc(-c2ccc(Cl)cc2Cl)nc2onc(-c3ccccc3)c12 20615929 WWSPAHXDOALCCO-UHFFFAOYSA-N 385.206 5.562 0 50 GKAA FC(F)(F)c1ccccc1CC[C@@H]1CCCN(Cc2cncn2C2CC2)C1 72163101 VOQTZJWUFPDJDQ-INIZCTEOSA-N 377.454 5.082 0 50 GKAA O=C(Oc1ccc2ccncc2c1)c1cn(CCCCCF)c2ccccc12 95803996 NZHJAVLYBQIOHT-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro CCSc1ccccc1CN(C)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173607 JAQUOTFPBMZAJP-QHCPKHFHSA-N 388.536 5.324 0 50 GKAA O=C(c1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 725325606 CCHPKGYUIHSQIE-UHFFFAOYSA-N 390.552 5.102 0 50 GKAA Cc1ccncc1NC(=O)Cc1cc(Cl)cc(-c2ccc(C)c(F)c2F)c1 1875335446 KWOZOQHUQWBGBH-UHFFFAOYSA-N 386.829 5.478 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1cccc(NC(=S)Nc2ccccc2)c1 671856 BXBPADKODQZFHD-UHFFFAOYSA-N 381.888 5.401 0 50 GKAA C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C2CCCCC2)S1 1063622 WEHOXLDTFKLIBW-NSHDSACASA-N 386.348 5.651 0 50 GKAA COc1ccccc1C(=O)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 1153637 RLMIOIZVBUMZSO-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA O=c1c2c(nc3n1C[C@H](c1ccccc1)S3)-c1ccccc1CC21CCCC1 1182927 NHCBYGFIKNIRMX-LJQANCHMSA-N 386.520 5.125 0 50 GKAA Cc1ccc(C)c(NC(=O)c2c(Oc3ccc(F)cc3)nc(C)c(Cl)c2C)c1 2192403 GHVMWIJJHMYCPM-UHFFFAOYSA-N 398.865 6.152 0 50 GKAA COc1ccc(Cl)cc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 2992756 CVNWWEDAKIBFRT-QGOAFFKASA-N 398.289 6.181 0 50 GKAA CC(C)(C)c1cc(CCCOC(=O)CNc2ccccc2)cc(C(C)(C)C)c1O 4644750 AYDWGVUMYPJPTJ-UHFFFAOYSA-N 397.559 5.575 0 50 GKAA biogenic CCn1c(SCc2cccc(C)c2)nnc1[C@@H](C)Oc1cccc(Cl)c1 14090383 BTIXVNVAOFLZNM-OAHLLOKOSA-N 387.936 5.692 0 50 GKAA COc1ccc(-c2ccccc2NC(=O)[C@@H]2CCCN(C3CCCCC3)C2)cc1 15075756 VETFXSZOAQDQLO-HXUWFJFHSA-N 392.543 5.345 0 50 GKAA CCN(CC)CCNc1cc(-c2cc(Cl)ccc2Cl)nc2ccccc12 25560500 GKDRTJCFERIWEA-UHFFFAOYSA-N 388.342 5.962 0 50 GKAA Cc1ccc(N(C(=O)c2oc(-c3ccccc3)nc2C)C2CCCCC2)nc1 225457360 ZEHZXDIICQBIAT-UHFFFAOYSA-N 375.472 5.333 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=C[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C 248222611 IESQYBPJTJOIEI-OEGMOFDBSA-N 378.644 7.970 0 50 GKAA biogenic CCOc1ccccc1[C@H](CC(C)C)NC(=O)[C@@H]1C[C@H]1c1ccccc1OC 252670774 LQUYAEKVMMFPQZ-HBMCJLEFSA-N 381.516 5.101 0 50 GKAA O=C(NC1CCCCCC1)[C@H](Sc1ccc2ccccc2n1)c1ccccc1 334163582 XSXHCZZAHJADFZ-HSZRJFAPSA-N 390.552 5.907 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1 1857525390 VWKJCCARGYKAHQ-NVGLTVONSA-N 382.592 5.690 0 50 GKAA O=C(NC(=S)Nc1cccc2ccccc12)c1ccc(Cl)cc1Cl 641637 FQKUABDEHKGRGS-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA Cc1ccc2n1CCN(c1nc(-c3ccc(Br)cc3)cs1)[C@H]2C 717082 YEVPWMFZZWJJMA-ZDUSSCGKSA-N 388.334 5.264 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1C 997558 NRAMMBLOUHNIOB-UHFFFAOYSA-N 390.414 5.268 0 50 GKAA Cc1ccc(N[C@@H]2C[C@H](C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)cc1 2333810 AAKMQRFRNKSENC-FDDCHVKYSA-N 388.486 6.035 0 50 GKAA CCCOc1cccc(C(=O)Nc2ccc(-c3cc4ccccc4oc3=O)cc2)c1 2951110 YBJCMAFYRRHQAP-UHFFFAOYSA-N 399.446 5.501 0 50 GKAA Brc1ccc(-c2nnc(-c3ccccc3Br)s2)cc1 5034073 XXPPZVGAFLQMMO-UHFFFAOYSA-N 396.107 5.397 0 50 GKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccccc1 5312004 WHLIGEISVZNBIM-UHFFFAOYSA-N 392.553 5.689 0 50 GKAA C[C@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 13330085 CYONIZXZVFLBQM-QMMMGPOBSA-N 378.086 6.183 0 50 GKAA CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 13675378 SUFMHSFGODDLKI-NHCUHLMSSA-N 384.604 7.554 0 50 GKAA in-vitro CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 15202004 OWYXOXZSAKVGHJ-POGHRETGSA-N 396.659 7.619 0 50 GKAA CCOCc1ccc(N[C@H](C)c2nnc(-c3ccc(Cl)c(Cl)c3)o2)cc1 150977067 HHZWJNIRWZZGHD-GFCCVEGCSA-N 392.286 5.753 0 50 GKAA C[C@H]1CCCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)C1 1857799196 QQCWTRRIVUDQNF-INIZCTEOSA-N 386.524 5.657 0 50 GKAA Cc1ccc(Cc2nc(C(=O)OCc3cccc(OC(C)(C)C)c3)cs2)cc1 1875342721 DQSFSJPYXNITFJ-UHFFFAOYSA-N 395.524 5.577 0 50 GKAA CCC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccccc1OC 707130 PDMYFFWFBFXATM-SVTDKJBASA-N 397.518 5.957 0 50 GKAA COc1ccc(CN(Cc2ccccc2)C(=S)Nc2ccccc2)cc1OC 1183807 YJHNCWUFEUEGII-UHFFFAOYSA-N 392.524 5.103 0 50 GKAA Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C 1212740 VXRZRBFWQUXAPL-UHFFFAOYSA-N 375.255 5.826 0 50 GKAA c1ccc(Oc2cccc(CN3CCC(N4CCc5ccccc5C4)CC3)c2)cc1 2734449 ZXXBDTLGWFTBAV-UHFFFAOYSA-N 398.550 5.502 0 50 GKAA CCc1cc(Br)ccc1NC(=O)Nc1cc(Cl)ccc1OC 2858210 HRXSJMXVRIQJMR-UHFFFAOYSA-N 383.673 5.318 0 50 GKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2985950 WOFDRSDKCRRPST-SECBINFHSA-N 394.245 6.132 0 50 GKAA Cc1ccc([C@@H](CCNCc2ccc3c(c2)OCO3)[C@@H]2CCOC(C)(C)C2)cc1 2999347 SITWCUIJMOZYAD-FGZHOGPDSA-N 395.543 5.192 0 50 GKAA Clc1nc(NC2CCCCC2)nc(N(c2ccccc2)c2ccccc2)n1 3039796 QMYUQZVOWLVNIM-UHFFFAOYSA-N 379.895 5.739 0 50 GKAA biogenic CCN(CC)CCn1c2ccccc2n2cc(C34CC5CC(CC(C5)C3)C4)nc12 3833051 WTJCVTSKRCPGPQ-UHFFFAOYSA-N 390.575 5.099 0 50 GKAA CC(C)c1ccc2oc(-c3cc(NC(=O)c4cccnc4)ccc3Cl)nc2c1 4803629 TVAZEDFZMIYYRX-UHFFFAOYSA-N 391.858 5.919 0 50 GKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@@H](c1ccccc1Cl)C2 4912667 YQCDIYQZGZGPBS-HNNXBMFYSA-N 393.870 5.425 0 50 GKAA COC(=O)c1sc2cc(NC(=S)N3C[C@@H](C)C[C@H](C)C3)ccc2c1Cl 6399300 VDMMYDFYACGEGR-QWRGUYRKSA-N 396.965 5.016 0 50 GKAA CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccccc4Cl)cnn23)cc1 7572466 OKBCOPRKRPKWQK-UHFFFAOYSA-N 391.862 5.060 0 50 GKAA CC(C)Oc1cccc(C(=O)[C@H]2CCCN(Cc3cccc4cnccc34)C2)c1 14956999 HDIOFAAHJBTHLE-QFIPXVFZSA-N 388.511 5.117 0 50 GKAA Fc1ccc(-c2csc(=S)n2CN2CCC(c3ccccc3)CC2)cc1 19933421 ZJLOHKOFOBZEDR-UHFFFAOYSA-N 384.545 5.922 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCC(Sc2ccc(F)cc2)CC1 19939304 UXJFTKKVKSRMRC-UHFFFAOYSA-N 388.533 5.607 0 50 GKAA CC(=O)N(c1nc(CN(C2CC2)[C@H](C)c2ccc(Cl)cc2)cs1)C1CC1 172156536 MUXCYXBZMODOPA-CYBMUJFWSA-N 389.952 5.037 0 50 GKAA O=c1[nH]c([C@@H]2CSc3ccccc3O2)nc2scc(-c3ccc(F)cc3)c12 225663119 DTRGPBAHDSMQOO-HNNXBMFYSA-N 396.468 5.017 0 50 GKAA COc1ccc(/C=C2\C=C[C@@H]3CC[C@H]4[C@H](CC[C@@]5(C)CCC[C@@H]45)[C@]3(C)C2)cc1 257348663 HWNRHUBPDALSTP-CQUZBSDYSA-N 376.584 7.287 0 50 GKAA CCC(=O)c1ccc(C(C)C)cc1N[N+](=O)c1cc(C(C)C)ccc1C(=O)CC 334157458 GERFGVRCZJHAOW-UHFFFAOYSA-O 395.523 6.556 0 50 GKAA CCC[C@H](C)c1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1 1049198 RKKRZXHGBQENAJ-INIZCTEOSA-N 379.529 5.602 0 50 GKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)C(Cl)(Cl)Cl 1077797 KOGRQPABTRIBLI-UHFFFAOYSA-N 385.703 5.580 0 50 GKAA Cc1ccccc1N(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1 1079900 USRFDXMKVOCYJG-UHFFFAOYSA-N 389.879 5.183 0 50 GKAA CC(=O)Oc1ccc2ccccc2c1[C@H](NC(=O)C(C)C)c1ccc(Cl)cc1 1197113 JBDWROWPZBHKTP-JOCHJYFZSA-N 395.886 5.280 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 1226034 SGLZAGFSFINDMP-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1ccc(-c2csc3ncn(Cc4cccc(Cl)c4)c(=O)c23)cc1C 1778504 NGPZUFRMQZGLMG-UHFFFAOYSA-N 380.900 5.444 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Cl)c1 2311882 UROUMQPAZXHIPK-IIBYNOLFSA-N 376.887 5.932 0 50 GKAA Clc1ccccc1OCc1cccc(-c2nc3c4ccccc4ncn3n2)c1 2806536 NEIDZSXMUQSIPJ-UHFFFAOYSA-N 386.842 5.177 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(Cl)c(Cl)c1 2885240 BXLSVOLQAFWXFE-UHFFFAOYSA-N 378.683 5.658 0 50 GKAA O=c1oc2cc(OCc3ccc(F)cc3Cl)c(Cl)cc2c2c1CCC2 2905743 QCGFDDKQLOPHKL-UHFFFAOYSA-N 379.214 5.307 0 50 GKAA O=C(Nc1ccc(/C=C/c2ccccc2)cc1)c1ccc(COc2ccccc2)o1 5013749 ATWIDARSTVEDEJ-VAWYXSNFSA-N 395.458 6.281 0 50 GKAA COc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl 5027707 PKSMIXVRARBJHK-UHFFFAOYSA-N 380.315 5.613 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccccn3)c3cccc(Cl)c3n2)cc1 6283983 NHWMHLWGASISRR-UHFFFAOYSA-N 387.870 5.765 0 50 GKAA O=C(/C=C/c1cccc2ccccc12)Nc1ccc(Cl)cc1C(F)(F)F 6829884 LVOJWTSPQNBBEH-DHZHZOJOSA-N 375.777 6.164 0 50 GKAA Cc1c([C@@H](C)NCc2ccc(C(F)(F)F)cc2)cnn1-c1cccc(F)c1 12570431 ZZKPBWLSPKGOAU-CYBMUJFWSA-N 377.385 5.189 0 50 GKAA Sc1nnc(CSCc2ccccc2)n1-c1ccc(Cl)cc1Cl 17078052 NOEGCHISYYZWGR-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA CCOc1ccc2[nH]/c(=N/C(=O)Nc3ccc(Cl)c(Cl)c3)sc2c1 17162497 WWFMKGHCECLFDH-UHFFFAOYSA-N 382.272 5.068 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@]12C 257348513 GMYIQXIETNKRRM-WYEAUNGNSA-N 388.680 7.469 0 50 GKAA CC(C)c1cccc(C(=O)N2CCCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1 1775986742 RZBVVZWZGHYZLH-HXUWFJFHSA-N 381.907 5.707 0 50 GKAA Cc1cc([C@@H]2CCCN2C(=O)C2(c3ccc(Cl)c(Cl)c3)CCCC2)no1 2356149676 PSERDEGNEMKTSN-SFHVURJKSA-N 393.314 5.465 0 50 GKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(C(F)(F)F)c1 1024864 FPBVXTPQOMYESI-UHFFFAOYSA-N 398.595 5.683 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc2ccccc12 1207691 WUDRHOZWTRGHKY-UHFFFAOYSA-N 380.403 5.606 0 50 GKAA Cc1nc(Oc2cccc(C(F)(F)F)c2)c2cc(-c3ccccc3)sc2n1 1802725 HDNLHGIGGZMOQC-UHFFFAOYSA-N 386.398 6.478 0 50 GKAA CC(C)(C)c1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)cc(C(C)(C)C)c1 1863035 GWPSJILOOAICBZ-UHFFFAOYSA-N 386.535 7.168 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(c1ccccc1)c1ccccc1 2991436 GUDAWJUHWJVYPI-OAHLLOKOSA-N 386.278 6.126 0 50 GKAA CCCCSc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1 3003244 RQAPGUKBWWGVPH-UHFFFAOYSA-N 375.537 6.349 0 50 GKAA COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccc(C)cc4)nc23)cc1 6477741 IOERDVYWUVDJRF-UHFFFAOYSA-N 397.400 5.708 0 50 GKAA COc1cccc(-c2nc3cc(F)ccc3cc2CN[C@H]2CCOC(C)(C)C2)c1 12152685 WDNRJUGTJBFNPB-FQEVSTJZSA-N 394.490 5.097 0 50 GKAA O=C(CC[C@@H]1CCCN(Cc2sc3ccccc3c2Cl)C1)N1CCCC1 15079376 ONQJRSPXJULCRX-INIZCTEOSA-N 390.980 5.169 0 50 GKAA O=C1CC[C@@H](N2CCC(c3ccccc3)CC2)CCN1Cc1ccccc1Cl 20820516 WLAICGAQHYHKST-JOCHJYFZSA-N 396.962 5.101 0 50 GKAA Clc1cccc2ccc(N3CCC[C@H](c4nccn4CC4CCC4)C3)nc12 95500149 AXXVBUOLHJBYEI-SFHVURJKSA-N 380.923 5.269 0 50 GKAA CCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)Oc3cc(F)c(F)c(F)c3)CC2)CC1 248250493 SDAWLPKKYZMFEM-GARHLSDISA-N 382.466 6.422 0 50 GKAA in-vitro CC(C)(C)c1ccc(/C=C2\SC(=O)N(CNc3ccc(F)cc3)C2=O)cc1 334163442 SFGLWEHSMDCYAJ-PDGQHHTCSA-N 384.476 5.229 0 50 GKAA O=C1C[C@@H](c2ccsc2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415503 MBTZCZDETLWTJD-KRWDZBQOSA-N 376.456 5.364 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)Nc3cc(C)cc(C)c3)o2)c(OC)c1 673440 SZFLRHLHVSMVJF-UHFFFAOYSA-N 393.483 5.689 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1C(F)(F)F 1156591 LISLKPPIQWLOMW-UHFFFAOYSA-N 398.595 5.683 0 50 GKAA CCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc21 2732286 CHZSCZLJAULKMY-UHFFFAOYSA-N 384.199 5.208 0 50 GKAA CN(CC[C@@H](Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1)CC(=O)O 3996003 FDORQEIHOKEJNX-HSZRJFAPSA-N 393.458 5.019 0 50 GKAA in-vitro COc1ccc(NC(=O)C[C@@H](Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1 4064257 RTMADNHZXYVOOH-WOJBJXKFSA-N 381.516 5.088 0 50 GKAA biogenic O=C(Nc1ccc(Cl)cc1)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 4899228 QUQRQYOXKQGJDD-UHFFFAOYSA-N 388.924 5.303 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1ccc(Br)cc1 4997550 CWPYRSBSIVHAAQ-XOKHGSTOSA-N 385.367 5.545 0 50 GKAA COc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1c1ccc(Cl)cc1 5008097 HYORQRHOIGHIET-NRFANRHFSA-N 380.850 5.843 0 50 GKAA O=C(COc1ccccc1)Nc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1 17440360 RVFUZMFDLHVXAZ-UHFFFAOYSA-N 393.446 5.401 0 50 GKAA aggregator C[C@@H]1CN(CCCCOc2ccc(C(C)(C)c3ccccc3)cc2)C[C@@H](C)O1 20166882 CCOLCOPPEFRFIM-NHCUHLMSSA-N 381.560 5.281 0 50 GKAA O=C(Nc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1)c1ccccc1 1857799560 KPFUUAUNZJTSHN-UHFFFAOYSA-N 390.895 6.383 0 50 GKAA O=Cc1ncc(Br)cc1OCc1cc(Cl)cc2ccccc12 2325899505 ICQFQFKDCFZISA-UHFFFAOYSA-N 376.637 5.042 0 50 GKAA Oc1c(-c2nc3c4c5c(sc4ncn3n2)CCCCC5)ccc2ccccc12 894778 HIARVNWTCBGZFS-UHFFFAOYSA-N 386.480 5.134 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2Cl)cc1 1137781 IDLUHEZYFMWBBG-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA Cc1ccc(C(=O)N2c3c(C)cccc3[C@@H](Nc3ccccc3C)C[C@@H]2C)cc1 2250465 WJZMGOCXNWRIDY-RDPSFJRHSA-N 384.523 6.204 0 50 GKAA CCOc1ccc(C2=C(Cl)C=C(c3ccc(C)cc3)c3ccccc3O2)cc1 2254688 MUEPSDOOPLDBQU-UHFFFAOYSA-N 388.894 6.825 0 50 GKAA biogenic Cc1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccccc1Br 2846304 SFLFINUYEZWTIX-FQEVSTJZSA-N 380.285 5.277 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)c1ccc(CSc2ccccc2)cc1 2852675 SLZIADZJVRHJES-UHFFFAOYSA-N 375.537 6.663 0 50 GKAA COc1cc(NC(=S)Nc2ccccc2C(F)(F)F)c(OC)cc1Cl 2853848 UDMCKSKXFQXMPW-UHFFFAOYSA-N 390.814 5.185 0 50 GKAA O=C(c1ccco1)c1cn(CCOc2cccc3ccccc23)c2ccccc12 2876075 UEVFIJKMTMLYPQ-UHFFFAOYSA-N 381.431 5.698 0 50 GKAA Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3cccc(F)c3)c3cc(C)ccc32)cc1 5051528 WEFYLRFNYYBUNY-MBSDFSHPSA-N 388.486 6.035 0 50 GKAA FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2[C@H]2C[C@H]2c2ccccc2)c1 5593946 ZYUXKGDCCODIMB-STQMWFEESA-N 395.837 5.499 0 50 GKAA CSc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CC(C)C)cc1 11815610 VKBAKPNXVVEKJJ-HSZRJFAPSA-N 378.541 5.410 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)c(OC)c1 35561753 RZOQWSBYUMNACM-LJQANCHMSA-N 388.895 5.506 0 50 GKAA OCc1cn(-c2ccccc2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1 44672187 UQMDWGTWMYMVLH-UHFFFAOYSA-N 376.843 5.477 0 50 GKAA Cc1cccc(-c2ccccc2C(=O)N2CCC[C@H]2c2nc(C(C)C)no2)c1 219021267 ZPJPRSDCAQLDQT-FQEVSTJZSA-N 375.472 5.146 0 50 GKAA CN(C)CCN(Cc1ccc(Cl)cc1)Cc1cc2cc(Cl)ccc2[nH]1 2325853018 AKEIBMVXXNJBHB-UHFFFAOYSA-N 376.331 5.039 0 50 GKAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccc(Br)cc1 623498 ZUNAUNIOAOMADY-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA CCN(C(=O)c1sc2cc(Cl)ccc2c1Cl)c1ccc2c(c1)OCO2 648982 SIMIHVMKPBARDV-UHFFFAOYSA-N 394.279 5.604 0 50 GKAA COc1ccc(Br)cc1/C=C/C(=O)Nc1ccc2ccccc2c1 861618 ZPMURIGQXSWDNV-YRNVUSSQSA-N 382.257 5.263 0 50 GKAA aggregator Cc1sc2ncnc(SCC(=O)Nc3cccc(C(F)(F)F)c3)c2c1C 888541 KWJVGNYZINRTMM-UHFFFAOYSA-N 397.447 5.058 0 50 GKAA Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1 939916 GYTKZLMEBOUTJH-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA Cc1sc(NC(=O)c2ccccc2Cl)nc1-c1ccc(Cl)c(Cl)c1 1186139 HKRUHOQMEXFQGQ-UHFFFAOYSA-N 397.714 6.331 0 50 GKAA O=C(NCCC(c1ccccc1)c1ccccc1)c1ccccc1Br 2748664 XBLPJMVDOGWFRL-UHFFFAOYSA-N 394.312 5.401 0 50 GKAA O=C(CSc1nccc(-c2cccs2)n1)c1ccc(Cl)cc1Cl 2789535 ZAMVOKHFSHUGQH-UHFFFAOYSA-N 381.309 5.487 0 50 GKAA N=C1NC(=O)/C(=C/c2cc(Cl)ccc2OCc2cccc3ccccc23)S1 5102568 LHDMBXAIFIYFEH-ODLFYWEKSA-N 394.883 5.211 0 50 GKAA Cn1c(SCc2ccccc2Cl)nnc1-c1ccc(Cl)c(Cl)c1 13325433 ZCYPLBKDHHLBQL-UHFFFAOYSA-N 384.719 5.735 0 50 GKAA Cc1ccc(-n2cc(CN(C)[C@@H](C)c3ccncn3)c(-c3cccc(C)c3)n2)cc1 55153823 CNXGQIHDLFNBHR-FQEVSTJZSA-N 397.526 5.139 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257350522 YBFVORMYYORQQA-HUQBXZINSA-N 388.680 7.469 0 50 GKAA Cc1ccc(Oc2ccc(Cl)cc2CN=c2ccc3ncc[nH]c-3n2)cc1C 1776004956 UENTZSUMUOTZBB-UHFFFAOYSA-N 390.874 5.073 0 50 GKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3ccccc3c2)c1 678821 MRTZQBLXLOOUBI-CQSZACIVSA-N 378.497 5.186 0 50 GKAA CC(=O)c1c(C(C)=O)c(C)n(-c2nc(-c3ccc(C)c(C)c3)c(C)s2)c1C 807675 QSTKZQMKZVLIPJ-UHFFFAOYSA-N 380.513 5.548 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)nc2c1 1103525 HBBGWGLRTRGWHW-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 1119908 QWNNHGOXCDALJM-UHFFFAOYSA-N 386.407 5.093 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1cc(Br)ccc1Cl 1204171 YKEGOECNUCNQTQ-UHFFFAOYSA-N 379.468 5.662 0 50 GKAA CCCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccc(F)cc1 1797501 UAPATBYZYGBGFX-UHFFFAOYSA-N 388.438 6.131 0 50 GKAA O=C(O)c1ccccc1Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1CC2 2291761 SBAMHYKRIFKAES-UHFFFAOYSA-N 393.446 5.351 0 50 GKAA Clc1cc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl 2516091 WBHQEUPUMONIKF-UHFFFAOYSA-N 395.327 7.927 0 50 GKAA biogenic Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1cccs1 2852888 ZBKFWSSPIYZCLX-UHFFFAOYSA-N 375.540 5.150 0 50 GKAA CCCc1sc(NC(=O)c2ccccc2Cl)nc1-c1cc(C)ccc1C 2983131 SOQFXDGSBGAYIJ-UHFFFAOYSA-N 384.932 6.285 0 50 GKAA COc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccccc1OC)oc1ccccc12 4777387 LGQIQEYDMKLVDC-CQSZACIVSA-N 391.423 5.009 0 50 GKAA Cc1cc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)ccc1Cl 4819338 OXGCAIRXWIEJIW-UHFFFAOYSA-N 398.959 5.453 0 50 GKAA Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(Cc2cccc4cccnc24)CC3)c1 11786983 KSSFNNKCBSOWCF-QHCPKHFHSA-N 399.538 5.092 0 50 GKAA OCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(Cl)c2)o1 20779516 QJVAANAXQFKKPK-HSZRJFAPSA-N 392.886 5.054 0 50 GKAA C[C@@H](NC(=O)c1ccc2ncsc2c1)c1cc(Cl)ccc1OC(F)F 1875303396 STMHSYHGFWRSIS-SECBINFHSA-N 382.819 5.042 0 50 GKAA O=C(CSc1ccc(Br)cc1)Nc1ccc(Cl)c(Cl)c1 637709 UJHCLLYFEQVCCT-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CC[C@@H](C)C3)c1 727182 BBDCNVBMCASQLT-CQSZACIVSA-N 394.496 5.279 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1 848322 JVKUEXBDECAPQG-JXMROGBWSA-N 384.888 5.048 0 50 GKAA Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)n1 1052488 FJZAOSDGRPNXFU-UHFFFAOYSA-N 393.796 5.414 0 50 GKAA CC(C)(C)c1ccc(OCc2nc(-c3ccc(Br)cc3)no2)cc1 1116705 URFNKZWWENVZAP-UHFFFAOYSA-N 387.277 5.376 0 50 GKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Br)cc1 1173777 VRPNNJXBCIXNDA-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA Cc1cc(NC(=O)c2ccc3ccccc3c2)ccc1NC(=O)c1ccccc1 1209977 DSMIRFSOOFQMQC-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Cl)cc3)nc2c1-c1ccccc1 1821657 AHWAAPIIQOGWLZ-UHFFFAOYSA-N 387.792 6.044 0 50 GKAA Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 2741158 FXKAHVJMWDFQSS-UHFFFAOYSA-N 386.204 5.838 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)CSc4ccccc4)cc3)sc2c1 2957481 TZQZQFCNECSCNX-UHFFFAOYSA-N 390.533 6.003 0 50 GKAA COc1ccccc1CNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1 2979907 RUYZGIZDSTVHPK-UHFFFAOYSA-N 397.927 5.571 0 50 GKAA O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 2999390 VFOQHCQXMXKSGO-HXUWFJFHSA-N 383.278 5.760 0 50 GKAA CC(C)CC(=O)N[C@H](Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3051309 IVVHHQMBVRFMOJ-GFCCVEGCSA-N 392.541 5.264 0 50 GKAA COc1ccc(CNCC[C@H](c2ccccc2)[C@H]2CCOC(C)(C)C2)cc1OC 4027186 QSHBTIIFXSODCK-FCHUYYIVSA-N 397.559 5.173 0 50 GKAA biogenic O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)oc1ccccc12 4627664 HTXSUSLODBPQAX-UHFFFAOYSA-N 386.234 5.910 0 50 GKAA O=C(/C=C1\NC2(CCCC2)Cc2ccccc21)Nc1ccc(Cl)cc1Cl 4791086 DRGIHMOPZFWPIX-UNOMPAQXSA-N 387.310 5.432 0 50 GKAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc(OC)c1 5032546 BLRGRLRLFABAPM-DEOSSOPVSA-N 390.527 5.250 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1Cc1ccc(Cl)cc1 6789650 JERRFTGRXWYAKM-UHFFFAOYSA-N 375.950 5.010 0 50 GKAA O=C(c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)N1CCCCCC1 11819129 GHAJXXRUDVQKAA-UHFFFAOYSA-N 393.434 5.098 0 50 GKAA COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccnc2)cc1C 12299255 OSOQGBKGHPCHKO-RUZDIDTESA-N 383.495 5.028 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1cccc(O)c1 13760077 ZWSMMQKRRVRXBA-DOFZRALJSA-N 395.587 7.476 0 50 GKAA in-vitro COc1ccc(Br)cc1CN[C@H](Cc1ccccc1)c1ccccc1 19832388 BUTDVNHGOWMBSA-OAQYLSRUSA-N 396.328 5.531 0 50 GKAA O=C(Oc1ccc2cnccc2c1)c1cn(CC2CCCCC2)c2ccccc12 95726737 VUCVJQBQZRPWSK-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro CN(C)[C@H]([C]1[CH][CH][CH][C]1P(C1CCCCC1)C1CCCCC1)c1ccccc1 103614421 CNGITBDSARUMOB-SANMLTNESA-N 394.563 7.170 0 50 GKAA Cc1cc(C)c2nc(NC(=O)c3cc(C(F)(F)F)cnc3Cl)sc2c1 170603893 BIHSVRSSUCVOPD-UHFFFAOYSA-N 385.798 5.233 0 50 GKAA COc1cc(C)ccc1Oc1ccc(NC(=O)[C@@H](C)c2ccccc2Cl)cn1 1875335180 VOLAGUNCKBTHET-HNNXBMFYSA-N 396.874 5.587 0 50 GKAA CC(=O)Nc1ccc(C(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1 711117 NSFYTGQNYDUEEK-UHFFFAOYSA-N 380.447 5.777 0 50 GKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4F)c3)nc2c1 1145370 WQYAXIQERPABDU-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA O=C(CSc1nc2ccccc2o1)Nc1ccccc1Oc1ccccc1 1197166 HEPCBFWXYPIEDC-UHFFFAOYSA-N 376.437 5.351 0 50 GKAA Cc1ccc(C(=O)N2c3c(C)cccc3[C@H](Nc3ccccc3C)C[C@@H]2C)cc1 2250467 WJZMGOCXNWRIDY-GBXCKJPGSA-N 384.523 6.204 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 2982616 VFEMSONHKMBSIZ-LBPRGKRZSA-N 391.334 5.089 0 50 GKAA CCc1ccc2oc(-c3cc(NC(=O)c4cccc(F)c4)ccc3O)nc2c1 4837934 JRDWNDWGGACRIJ-UHFFFAOYSA-N 376.387 5.154 0 50 GKAA CC(C)c1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1 6347269 HATOFEYXVOHNCI-UHFFFAOYSA-N 384.936 5.517 0 50 GKAA CCCC[C@H](CC)COC(=O)CCCCCCC(=O)OC[C@@H](CC)CCCC 33986371 FTALILOVQKMLBH-VXKWHMMOSA-N 398.628 6.846 0 50 GKAA in-vitro Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C=C(c1ccc(-c3ccccc3)cc1)N2 100716844 IYGQPKKFNJJPIH-HSZRJFAPSA-N 398.897 5.963 0 50 GKAA Clc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100731125 FPSFHRDXOXPXAN-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1 1857523994 VUXZATVQMFSUCM-UHFFFAOYSA-N 377.227 5.707 0 50 GKAA Cc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Br)cc2)cc1 713755 KOKBKDKXOIBWGU-FQEVSTJZSA-N 393.284 5.529 0 50 GKAA O=c1c2ccccc2nc(-c2ccc(-c3ccccc3)cc2)n1-c1ccncc1 722104 QBRHJXVWVYIFJI-UHFFFAOYSA-N 375.431 5.115 0 50 GKAA Cc1ccccc1-c1nc2cc(NC(=O)c3cccc4ccccc34)ccc2o1 726843 XNTBSQWKNPMNIS-UHFFFAOYSA-N 378.431 6.209 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(Cl)c(Cl)c1 989873 GQECGENDXSYUKI-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1ccccc1)C3 1070821 DOUDQFBMVNBDFJ-KRWDZBQOSA-N 387.870 5.271 0 50 GKAA CC[C@]1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(Cl)cc2)N1 1123677 LRYSGUBYJVNLFJ-INIZCTEOSA-N 386.735 5.109 0 50 GKAA CC(=O)O[C@H]1c2cc(C)ccc2N[C@H](c2ccc(Br)cc2)C1(C)C 1137373 BCEDLRVDXGOYOM-MOPGFXCFSA-N 388.305 5.555 0 50 GKAA COc1ccccc1C(=O)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 1154955 TYHUFKQTNZHUMJ-UHFFFAOYSA-N 386.451 5.879 0 50 GKAA CCOc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1157058 VLXJPYXBUHPQKX-UHFFFAOYSA-N 384.737 5.656 0 50 GKAA Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O 1587011 PHEZJEYUWHETKO-UHFFFAOYSA-N 375.374 5.854 0 50 GKAA investigational O=C(CCCOc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1 1773615 IROAMQVTHYOBOD-UHFFFAOYSA-N 379.887 5.405 0 50 GKAA CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1 2332694 NUUKGBDGKNEGQS-UHFFFAOYSA-N 386.452 5.167 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(=O)c2cccs2)cc1 4694118 WLTPZYVPGVWNPG-UHFFFAOYSA-N 379.525 5.524 0 50 GKAA c1ccc(N[C@H](c2ccccc2)[C@H](c2ccccc2)n2nnc3ccccc32)cc1 5331982 NVNWNXYTWLXPKS-FTJBHMTQSA-N 390.490 5.874 0 50 GKAA CC(=O)c1cc(CN2CCC[C@H](C(=O)c3cccc4ccccc34)C2)cs1 11948986 WXLMSBPGECTQLP-IBGZPJMESA-N 377.509 5.199 0 50 GKAA O=C(c1cscn1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 12072693 PDULHGMVQGNHQQ-HXUWFJFHSA-N 393.899 5.066 0 50 GKAA Cc1ccc(OC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1 16193508 ZOFZSFIMJYRKSC-UHFFFAOYSA-N 396.402 5.677 0 50 GKAA CN1/C(=C\C(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2CC1(C)C 31853567 BWDIUTRPMNJSGP-WQRHYEAKSA-N 375.299 5.240 0 50 GKAA Cc1noc(-c2cc(Cl)ccc2OCc2coc(-c3cccc(F)c3)n2)n1 170613158 VJIGDEVVQGJCPO-UHFFFAOYSA-N 385.782 5.072 0 50 GKAA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@H]1O 245240046 NYSCCTYGRPAGRC-SISQSFBQSA-N 382.592 5.690 0 50 GKAA CC[C@H](CNc1cccc(OC[C@H]2CCCO2)c1)Oc1ccccc1[C@H](C)CC 248188398 IYBGVARKKAWXKX-KJXAQDMKSA-N 397.559 6.027 0 50 GKAA C[C@@H](CCC1CCCC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 1875343020 CQYWJFQGCLYGCY-IBGZPJMESA-N 387.527 5.628 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc(-c2ccccc2)on1 1891393925 UVFLGWPTAVRLGV-UHFFFAOYSA-N 397.459 5.871 0 50 GKAA Cc1cc(NC(=O)CCc2ccccc2)ccc1NC(=O)CCc1ccccc1 1213781 XOQDVSXGNRNHIZ-UHFFFAOYSA-N 386.495 5.138 0 50 GKAA CSc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCC1)Cc1ccccc1-2 1758895 IBHXRMRCYFSUIN-UHFFFAOYSA-N 388.536 5.298 0 50 GKAA biogenic CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccc(/C=C/c3ccccc3)cc2)cc1 2496152 NUCGVOIKWCUYDL-GLCJEOIMSA-N 383.535 6.798 0 50 GKAA O=C(CSCc1ccccc1)Nc1cc(Cl)ccc1Oc1ccccc1 2856123 ZDBJIGBRDHRBLB-UHFFFAOYSA-N 383.900 6.004 0 50 GKAA CCCCn1c2ccccc2n2cc(CN(C)C34CC5CC(CC(C5)C3)C4)nc12 4007239 PGFASMFJCWJHTA-UHFFFAOYSA-N 390.575 5.490 0 50 GKAA Cc1cccc(Nc2nc3cc(Cl)c(Cl)cc3nc2-n2nc(C)cc2C)c1 4623256 XETPZQHKFHTLBN-UHFFFAOYSA-N 398.297 5.791 0 50 GKAA CCOC(=O)c1c(NC(=O)CC23CC4CC(CC(C4)C2)C3)sc(C)c1CC 4650761 RBLMYYGQUIABQN-UHFFFAOYSA-N 389.561 5.341 0 50 GKAA O=C(Nc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1)c1ccco1 4681456 VLIVHYVMRSYCEF-UHFFFAOYSA-N 396.855 5.652 0 50 GKAA CCC[C@H](C)c1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 4740475 SEJKGFHKKWHQMR-MAUKXSAKSA-N 397.569 5.914 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)c3cc4ccccc4oc3=O)ccc21 4821300 JFSZUBAFBSXIDU-UHFFFAOYSA-N 382.419 5.173 0 50 GKAA COc1ccc(CN(C(=O)c2ccc(C)s2)C2CCCC2)cc1OC(C)C 12219013 AVUPVYRUJQCGHX-UHFFFAOYSA-N 387.545 5.437 0 50 GKAA Cc1ccc(-c2nc(CN3CCC(Oc4ccccc4F)CC3)c(C)o2)s1 12613356 FJDPUKLDTFVOFP-UHFFFAOYSA-N 386.492 5.202 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2)cc1 18241336 ZLTNRLFXWAVULJ-SFTDATJTSA-N 375.468 5.232 0 50 GKAA c1ccc(C(NCCNC(c2ccccc2)c2ccccc2)c2ccccc2)cc1 19371887 DTZDSNQYNPNCPK-UHFFFAOYSA-N 392.546 5.745 0 50 GKAA in-vitro COc1ccccc1-c1cc(C(F)(F)F)c2cnn(-c3ccc(F)cc3)c2n1 20604740 IZXVCFAYLSQAPP-UHFFFAOYSA-N 387.336 5.254 0 50 GKAA Cc1cc(NC2CCCC2)n2nc(C(F)(F)F)c(-c3ccc(F)cc3)c2n1 21799168 GNGCOCMIUHRINJ-UHFFFAOYSA-N 378.373 5.217 0 50 GKAA C[C@H](c1ccncn1)N(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 23158714 VIVDXQJMDBBGIL-GOSISDBHSA-N 389.547 5.118 0 50 GKAA O[C@@H](c1ccc(Br)cc1)[C@H](CN1CCCCCC1)c1ccccc1 23550009 QBTHZBCVENWEHX-RTWAWAEBSA-N 388.349 5.142 0 50 GKAA Cc1cc(NC(=O)N2CCC[C@@H]2c2cccc(F)c2)ccc1Br 36620352 WQMSKLGGLBLOPY-QGZVFWFLSA-N 377.257 5.266 0 50 GKAA C=CC(=O)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 1875367424 ZDDCYDAYSNWPHX-UHFFFAOYSA-N 393.240 5.535 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1cccc2ccccc12 805618 INLDPBQURJDSGM-UHFFFAOYSA-N 379.419 5.604 0 50 GKAA C[C@H](NC(=O)C[C@@H](c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1 987703 BVUPPEKHPNFPLW-JXFKEZNVSA-N 379.887 5.445 0 50 GKAA Cc1ccc(C)c(S(=O)(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 1108649 ZOIQSBFEJSQAOV-UHFFFAOYSA-N 394.521 5.381 0 50 GKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 2733761 ZIMOWECGHSTCBG-UHFFFAOYSA-N 379.366 5.062 0 50 GKAA CCCCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccccc2Cl)cc1 2906335 VTLHMPSLQAMIIQ-HSZRJFAPSA-N 390.914 6.454 0 50 GKAA Cc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1 3178291 WHOKDCUHUJXUPY-UHFFFAOYSA-N 398.529 7.273 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1 4011390 JEKQPZGODPLINH-ROHNOIKCSA-N 375.487 5.515 0 50 GKAA Cc1ccc(C)c(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1 4981066 QJFDLBHFUJRUFX-UHFFFAOYSA-N 386.539 5.205 0 50 GKAA COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@H](c3ccccc3)C2)cc1 8830255 PCWLUMZRHWTYSZ-QFIPXVFZSA-N 387.508 5.243 0 50 GKAA aggregator CSc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)cc1 11363903 GYPCRNKNEJGEEK-ZDUSSCGKSA-N 384.570 5.525 0 50 GKAA Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3NCc2c(C)nn(C(C)C)c2C)c1 12298290 QBZWQGIJWWMWKF-HSZRJFAPSA-N 391.563 5.051 0 50 GKAA CCn1c([C@H](Cc2ccccc2)NC(=O)c2cccc(C)c2)nc2ccccc21 16425320 HKNQGGIKABHEDJ-QFIPXVFZSA-N 383.495 5.078 0 50 GKAA Cc1csc(-c2ccc(NC(=O)N(C)[C@H](C)c3cc4ccccc4o3)cc2)n1 170616097 SAGDDPCVJOBDTM-OAHLLOKOSA-N 391.496 6.090 0 50 GKAA COCc1ccccc1NC(=O)N(Cc1ccccc1)[C@H]1CC(C)(C)OC1(C)C 225555182 JYPXBJWSGGXYBY-NRFANRHFSA-N 396.531 5.213 0 50 GKAA Cc1cc(C)cc(-n2nccc2-c2cc(Cl)cc(C)c2OC2CCNCC2)c1 1875329922 KXAFLNDDXYLGPQ-UHFFFAOYSA-N 395.934 5.249 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2NCC2CCCCC2)c2c1CCCN2 2325842069 NHEDZPUQJJXWJE-UHFFFAOYSA-N 377.532 5.598 0 50 GKAA C[C@@H]1C(=O)O[C@@H]2CC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]3(C)CC[C@H]1[C@]23C 2332925088 CYMYBAFVUCGPLA-IRZPUSGTSA-N 386.576 5.268 0 50 GKAA CCOc1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1 672705 VEWMLEACSXIVHO-UHFFFAOYSA-N 388.901 5.815 0 50 GKAA COc1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1OC 832691 UODYWMSQEBMYCS-UHFFFAOYSA-N 384.526 5.613 0 50 GKAA CC(=O)Oc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1C 1183730 XGKVATDOLRYMNQ-UHFFFAOYSA-N 396.748 5.366 0 50 GKAA O=C(CSc1nnc(-c2ccccc2)o1)n1c2c(c3ccccc31)CCCC2 1251723 FUNXTUGTSDPBLF-UHFFFAOYSA-N 389.480 5.003 0 50 GKAA O=C(Nc1ccccc1C(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1 1807045 GZKJVZAGXSGQHI-UHFFFAOYSA-N 392.458 5.858 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1 2065951 BJSQDUVVLCGRKR-CYFREDJKSA-N 398.550 6.576 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1CCCCCCC1 2742446 MFPCYBSUHQPORG-UHFFFAOYSA-N 381.303 5.800 0 50 GKAA CC(C)(C)[C@@](N=O)(c1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 4792972 WLPIJQQEZJMKMD-WIOPSUGQSA-N 386.495 5.866 0 50 GKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20604848 YBLOFYACDMZPLM-UHFFFAOYSA-N 387.336 5.259 0 50 GKAA O=C(CSC1=NC2(CCCCC2)NC2=C1CCCC2)c1ccc(Cl)cc1 23549960 CGYFEQYXMJSYOR-UHFFFAOYSA-N 388.964 5.746 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2c(F)cccc2Cl)cc1 37258153 JVEGSTOIUCGLCZ-UGKGYDQZSA-N 396.824 5.861 0 50 GKAA Cc1ccc(/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)o1 118913487 MFWNSDZRXMNLKW-NDQIGPPFSA-N 382.544 5.266 0 50 GKAA biogenic C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(F)cc1F 1875306240 YGCHFJFHBKSIPP-IBGZPJMESA-N 398.375 5.613 0 50 GKAA Cc1cccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 626399 AGGUALUYRKOXPW-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccccc1F 656452 VIFZFUWNUDPPMK-UHFFFAOYSA-N 389.835 5.247 0 50 GKAA CCc1ccc2oc(-c3cccc(NC(=O)c4ccc5c(c4)OCO5)c3)nc2c1 1120390 RNIXQTGLUOGYRM-UHFFFAOYSA-N 386.407 5.038 0 50 GKAA Cc1ccc(C(=O)[C@H]2CN(c3ccccc3)C[C@@H]2C(=O)c2ccc(C)cc2)cc1 1398598 XWHXKKJAIPNYTI-ZEQRLZLVSA-N 383.491 5.122 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 1752622 YSTJIRIUJXSPJO-UHFFFAOYSA-N 383.584 6.310 0 50 GKAA CC(C)Oc1ccc(-c2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1 2759956 YFDLMZXZPJKIMT-UHFFFAOYSA-N 397.478 5.014 0 50 GKAA CCCCCc1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 2851361 NKJRQBLNCDJJQB-IBGZPJMESA-N 397.569 5.743 0 50 GKAA CCOc1ccc(NC(=S)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1 2854903 JWISRXMLYCTCIH-UHFFFAOYSA-N 394.544 5.064 0 50 GKAA CCOC(=O)c1cnc2ccc(C)cc2c1Sc1cccc(C(F)(F)F)c1 4014182 JCJLRROIGYFDQG-UHFFFAOYSA-N 391.414 5.890 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 4309657 FPSFHRDXOXPXAN-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA C[C@]1(c2ccc(Cl)cc2)Oc2ccccc2[C@H]2CC(c3cccs3)=NN21 13616556 AXIJPJJWZKKPEQ-WIYYLYMNSA-N 380.900 5.818 0 50 GKAA CCCCC[C@@H](O)/C=C/[C@H]1C[C@H]2C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)C2(C)C 13650342 OHJIHGVLRDHSDV-PUYXBYOHSA-N 376.581 5.983 0 50 GKAA in-vitro O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CNc1cccc(Cl)c1 25557869 FMLIWDXPHLZCOK-OVCLIPMQSA-N 379.268 5.099 0 50 GKAA O=C(Nc1cc(F)cc(F)c1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875306002 OXUOPLQNGDRWQK-QGZVFWFLSA-N 384.348 5.743 0 50 GKAA CCc1cc2c(NC[C@H](c3ccccc3)c3c[nH]c4ccccc34)ncnc2s1 1875341305 OEWQHEBGRBAPLD-HXUWFJFHSA-N 398.535 5.979 0 50 GKAA CN(CC(=O)N1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccccc1 848815 WFJGDGPRDHUTGX-UHFFFAOYSA-N 394.927 5.601 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1cc2ccccc2o1 950492 XXTATJFWBBCGPI-UHFFFAOYSA-N 389.263 6.115 0 50 GKAA Cc1cccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c1 1865887 ZKQLRTZZWJYSMY-UHFFFAOYSA-N 375.311 5.951 0 50 GKAA C(=C/c1ccccc1)\CSc1nnc(Cc2cccs2)n1-c1ccccc1 2865823 QTQNGCQLPFUECN-YRNVUSSQSA-N 389.549 5.725 0 50 GKAA Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Nc3cc(C)on3)c2c1 2867743 LBUMKMIVJDQDNB-UHFFFAOYSA-N 377.831 5.412 0 50 GKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCCC[C@@H]1c1ccccn1 11937034 MKRQLSVNPDLXFT-JOCHJYFZSA-N 397.478 5.181 0 50 GKAA COc1ccc(N(Cc2ccc(F)cc2)C(=O)c2cccc3ccccc23)cc1 22017192 YQTNVYRCGPGKBM-UHFFFAOYSA-N 385.438 5.835 0 50 GKAA Clc1ccc(Oc2cccc(CN3CCCC[C@H]3c3cccnc3)c2)cc1 22023238 JAAOSCFGMDDFRQ-QHCPKHFHSA-N 378.903 6.255 0 50 GKAA CCOc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(CC)cc3)=NN21 25782127 IVWNHXWIRJEEMU-ZEQKJWHPSA-N 398.506 5.890 0 50 GKAA COc1ccc(C2(CNC(=O)c3cc4ccccc4o3)CCCCC2)cc1OC 33834142 GQBNMWDWPAYLFT-UHFFFAOYSA-N 393.483 5.082 0 50 GKAA CCOc1ccccc1CN1CCC[C@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 43022930 OCZBVWSYHBTDIZ-SFHVURJKSA-N 397.469 5.133 0 50 GKAA CCCOc1cc(Cl)c(CN[C@@H](C)c2nc3ccccc3[nH]2)cc1OCC 55402486 RHKYQGOLSBRNRJ-AWEZNQCLSA-N 387.911 5.255 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc21 71930741 QLRJTBKROYZPIP-UHFFFAOYSA-N 387.502 5.276 0 50 GKAA COc1cccc2c1O[C@@H](c1cccs1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 216142635 LXQMFEZSORFATG-UWJYYQICSA-N 396.899 5.652 0 50 GKAA CC(C)[C@@H](C)/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 257349308 NFXOUCCTSGUSAN-ZEYORIPOSA-N 398.675 7.699 0 50 GKAA C[C@H](NC(=O)N1CCC[C@@]1(C)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 1875305576 FPQGTCIGDSNNLF-XOBRGWDASA-N 394.412 5.626 0 50 GKAA Cc1sc2nc(SCCOc3ccccc3C(F)(F)F)nc(N)c2c1C 2325842670 FABZSXDDKRGDGJ-UHFFFAOYSA-N 399.463 5.080 0 50 GKAA Cc1oc(-c2ccccc2)c(C(=O)OCc2cc(C(F)(F)F)cs2)c1C 2325874681 WXRNBXHYUPKRBE-UHFFFAOYSA-N 380.387 6.001 0 50 GKAA C[C@@H]1C(=O)O[C@@H]2CC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]3(C)CC[C@@H]1[C@]23C 2332925087 CYMYBAFVUCGPLA-HKPLOKLDSA-N 386.576 5.268 0 50 GKAA COC(=O)c1ccccc1NC(=O)c1sc2cccc(Cl)c2c1Cl 625172 XSWGJYDDGSYCCZ-UHFFFAOYSA-N 380.252 5.247 0 50 GKAA Cc1cc(C(F)F)nc2sc(C(=O)c3ccc(Cl)cc3Cl)c(N)c12 657213 WUMZZNDZNNNXJP-UHFFFAOYSA-N 387.238 5.662 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)c1 989978 AYYHQSGHRMYDBY-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(C)cc1C)CC[C@H](C(C)(C)C)C2 1171464 UTKDMFHGYSBJRV-INIZCTEOSA-N 398.572 5.727 0 50 GKAA COC(=O)c1sccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 1198806 HFBJTFKOWRBBEL-KRWDZBQOSA-N 383.494 5.007 0 50 GKAA O=C(Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1)c1ccccc1F 2091237 HMLHCAYPAIWQIN-UHFFFAOYSA-N 380.488 6.249 0 50 GKAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1-c1ccc(Cl)cc1 2761523 CWSYLIJKIVSARK-UHFFFAOYSA-N 389.860 5.317 0 50 GKAA O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)c1cc(F)c(F)cc1Cl 2812170 SLOKKQXLOCWQBZ-LJQANCHMSA-N 392.232 5.791 0 50 GKAA CC(C)CC(=O)Nc1scc(-c2ccccc2)c1C(=O)NC1CCCCC1 2841951 WBXODFQBIMIPBM-UHFFFAOYSA-N 384.545 5.462 0 50 GKAA COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1c1ccccc1Cl 5073937 YKTYGBRIVCYLIV-OAQYLSRUSA-N 380.850 5.843 0 50 GKAA c1ccc(C[C@H]2CCCc3c(-c4ccccc4)cc(-c4ccccc4)nc32)cc1 5331723 SGTZLOGLISDCIB-XMMPIXPASA-N 375.515 7.078 0 50 GKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)C2CCCCC2)cc1 12039799 HHCJTGWQQFLWMU-UHFFFAOYSA-N 380.532 5.226 0 50 GKAA COc1ccc(-c2nc(CN(Cc3ccccc3)CC3CC3)c(C)o2)c(F)c1 12439481 GVKHEDPEYFYHGF-UHFFFAOYSA-N 380.463 5.210 0 50 GKAA CCCCCn1c([C@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 16361705 CJNCTEPIGWSYPC-IBGZPJMESA-N 375.516 5.364 0 50 GKAA O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 17986816 KEIGXFCCOVMGHT-HOTGVXAUSA-N 388.250 5.241 0 50 GKAA COc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)c2ccccc12 22859270 TXPPWUDNCLZVID-NOZRDPDXSA-N 378.560 5.077 0 50 GKAA CCCCCn1c(C(=O)c2cccc3ccccc23)ccc1-c1ccccc1F 71789386 YHTMLPYRGCDOAS-UHFFFAOYSA-N 385.482 6.869 0 50 GKAA in-vitro COc1cc(Br)cc(C)c1NC(=O)c1cncc(-c2ccccc2)c1 122480270 XOZHPOFMKMYQTN-UHFFFAOYSA-N 397.272 5.080 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253609472 UCTLRSWJYQTBFZ-QPFCOOJHSA-N 384.648 7.309 0 50 GKAA biogenic C[C@@H]1CCN(C)c2ccccc2N1C(=O)c1ccc(Cl)cc1C(F)(F)F 2325817632 IWJHDWWQASWGMV-GFCCVEGCSA-N 382.813 5.234 0 50 GKAA COc1ccc(Cl)cc1NC(=O)N[C@@H](Cc1ccccc1)c1ccccc1 641460 BHQVAIVFJMHHLM-IBGZPJMESA-N 380.875 5.454 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1F 649266 SBPQZGCBUUBUSO-UHFFFAOYSA-N 375.749 5.294 0 50 GKAA COc1ccc(Oc2coc3cc(OCc4ccc(C)cc4)ccc3c2=O)cc1 939357 FRBURVONQVOXLS-UHFFFAOYSA-N 388.419 5.481 0 50 GKAA biogenic O=C(O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)c1 940565 QEFZMXIGKOAQCI-UHFFFAOYSA-N 375.815 5.392 0 50 GKAA biogenic,in-vitro CCOC(=O)Oc1ccc2c(=O)c(Oc3cc(C)c(Cl)c(C)c3)coc2c1 950695 IMHMCPWTLYNEKD-UHFFFAOYSA-N 388.803 5.391 0 50 GKAA Cc1ccc(SCCNC(=S)Nc2ccc(Nc3ccccc3)cc2)cc1 2368179 RBNACEHFGHRTOG-UHFFFAOYSA-N 393.581 5.817 0 50 GKAA CCOC(=O)c1c(-c2ccc(OCC)cc2)csc1NC(=O)c1ccccc1 2865837 GLMRLRVOTVYGPK-UHFFFAOYSA-N 395.480 5.243 0 50 GKAA Cc1ccc(C2=CS/C(=C3\SC=C(c4ccc(C)cc4)S3)S2)cc1 3091298 VOEYIRHXTSQGEM-VXPUYCOJSA-N 384.616 7.687 0 50 GKAA Cc1cccc(-c2nc(CN3CCCC[C@H]3CCc3ccccn3)c(C)o2)c1 11662565 YMIVNLFHTRDMSO-QFIPXVFZSA-N 375.516 5.341 0 50 GKAA CC(=O)Nc1cc2c3c(c1)[C@@H](c1ccccc1)CCN3CC[C@H]2c1ccccc1 13582592 XDWKNTZVNDNTEZ-ZRZAMGCNSA-N 382.507 5.523 0 50 GKAA Fc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)cc1 19634798 WKNRHCOCDLFJNQ-HXUWFJFHSA-N 376.397 5.597 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4Cl)c3n2)cc1 20615307 QRNSXRQGDHEHFD-UHFFFAOYSA-N 397.856 6.354 0 50 GKAA c1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)cc1 55200069 KRTPTIFSWFXFSA-XMMPIXPASA-N 377.576 5.129 0 50 GKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1Cl 97272578 WULRLTJONVXUGX-HSZRJFAPSA-N 390.918 5.185 0 50 GKAA CCCOc1ccc(C(=O)NCc2ccc(OCc3ccccc3F)cc2)cc1 1775965032 QVOKMJIQBLBHEG-UHFFFAOYSA-N 393.458 5.124 0 50 GKAA CC(C)[C@@H]1C(=O)Nc2cc(Cl)ccc2N1C(=O)c1cccc(Cl)c1Cl 2325817578 CSSFMNBDYMTTMN-MRXNPFEDSA-N 397.689 5.270 0 50 GKAA CCC(CC)(CC)[C@H](NC(=O)c1nnc2c(F)cccc2c1O)c1ccccc1 2325842843 KFHUYVIXYKEYGI-OAQYLSRUSA-N 395.478 5.162 0 50 GKAA COc1ccc(NC(=O)Oc2ccc(OCc3ccccc3)cc2)c(Cl)c1 641564 SBWPMDYAXICVGZ-UHFFFAOYSA-N 383.831 5.539 0 50 GKAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(Cl)cc1Cl 676765 NPTKLYIRFNPHID-UHFFFAOYSA-N 389.307 5.202 0 50 GKAA CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 703458 BFNWUOVHRDSTPN-UHFFFAOYSA-N 382.412 5.418 0 50 GKAA O=C(CCc1nc(-c2ccccc2Cl)no1)Nc1ccc(Cl)c(Cl)c1 1062505 FCRSZQXKLOOGCH-UHFFFAOYSA-N 396.661 5.268 0 50 GKAA O=C(NC(=S)Nc1nc(-c2ccc3ccccc3c2)cs1)c1ccccc1 1158228 ZVGVODJJEVPGAR-UHFFFAOYSA-N 389.505 5.090 0 50 GKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1 2079507 CCWITSGJPKIVRH-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)c1 2308213 CPQCRNIADPDRDO-UHFFFAOYSA-N 395.502 6.861 0 50 GKAA O=C(Nc1ccc(I)cc1)c1ccccc1-c1ccccc1 2845100 LHJJTKMTZRWVMR-UHFFFAOYSA-N 399.231 5.211 0 50 GKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc(Cl)ccc1Cl 2978586 DBDBWLLKSZPNSJ-UHFFFAOYSA-N 392.669 6.691 0 50 GKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)OC2=O 4185589 FTVULSRTMZLZCU-YADHBBJMSA-N 399.874 5.193 0 50 GKAA Cc1nn2c(c1-c1ccc(Cl)cc1)N=C(c1ccco1)C[C@H]2c1ccccc1 4776925 OLANKQQHIMCNCM-FQEVSTJZSA-N 387.870 6.219 0 50 GKAA CCCCCC1CCC(c2ccc(NC(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)CC1 5860163 BJWTUGHLGJEZCU-HJLBWTBNSA-N 386.580 6.182 0 50 GKAA Cc1ccc(CSCc2nnc(S)n2-c2cccc3ccccc23)cc1 6400789 UFXHWAMYLSEQNU-UHFFFAOYSA-N 377.538 5.451 0 50 GKAA Cn1c(CCc2ccccc2)nnc1SCc1c(Cl)cccc1Cl 17077339 LBDHCFGEJMHSFA-UHFFFAOYSA-N 378.328 5.199 0 50 GKAA CO[C@@H](CNCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)c1cccs1 20910652 PLMNYDHJBQDLCJ-NRFANRHFSA-N 389.524 5.283 0 50 GKAA Cc1ccc(OC[C@H]2CCCN(C(=O)c3oc4cc(C)ccc4c3C)C2)cc1 92081205 NADNYLXDLYBODH-IBGZPJMESA-N 377.484 5.289 0 50 GKAA CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118915875 WDZHDVCCYZLFGX-LQDRYOBXSA-N 388.548 5.203 0 50 GKAA C[C@H](c1cccc2ccccc12)n1cc[n+]([C@H](C)c2cccc3ccccc23)c1 136321741 TWUJOVCGLVNMDF-NHCUHLMSSA-N 377.511 6.301 0 50 GKAA CCc1c(-c2ccc(C(=O)N(Cc3cccs3)CC(C)C)cc2)cnn1C 584886379 ICIPOZNZKOMWHC-UHFFFAOYSA-N 381.545 5.009 0 50 GKAA CC1CCN(c2nc(-c3ccccn3)nc3sc(-c4ccccc4)cc23)CC1 1857798960 HLBBSZIOIHZITO-UHFFFAOYSA-N 386.524 5.657 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Oc4ccccc4)cc3)no2)cc1C 1857800509 BJBSBOXJHMUOBG-UHFFFAOYSA-N 398.462 5.681 0 50 GKAA O=C(Nc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1)c1ccccc1 2325720348 UCNUTSZLLNQGCI-UHFFFAOYSA-N 389.455 5.945 0 50 GKAA Cc1ccc(C(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)cc1 625331 CBRHLZRZMIRLFG-UHFFFAOYSA-N 377.296 5.601 0 50 GKAA Cc1c(NC(=O)c2ccc(C)c3ccccc23)cccc1-c1nc2ncccc2o1 724214 ZRILHXHHSKJILM-UHFFFAOYSA-N 393.446 5.912 0 50 GKAA C[C@@H]1CN=C(N(C(=O)Nc2cccc(Cl)c2)c2ccc(F)c(Cl)c2)S1 1036967 WFUONJZPYMWRSB-SNVBAGLBSA-N 398.290 5.662 0 50 GKAA COc1c(Cl)cccc1NC(=O)CC1c2ccccc2Oc2ccccc21 1104782 BAWRQUFXUZRLFT-UHFFFAOYSA-N 379.843 5.615 0 50 GKAA CC(C)Oc1ccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 1151190 SBWWTVHSFMPZMK-UHFFFAOYSA-N 381.859 6.172 0 50 GKAA COc1ccc(C2=CC(c3cccs3)C=C(c3ccc(OC)cc3)O2)cc1 1214147 KNZJQJHJAVUQEZ-UHFFFAOYSA-N 376.477 5.961 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=O)COc1cc(C)c(Cl)c(C)c1 2764779 VHBLECCYTSLZCE-UHFFFAOYSA-N 375.896 5.280 0 50 GKAA CCOC(=O)/C=C(/c1ccccc1)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 5324749 XCDDNTLAYNLPRV-IAAPFODBSA-N 391.898 6.140 0 50 GKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1ccc(F)c(Cl)c1 13331266 KZZAPTBNBKBLLJ-UHFFFAOYSA-N 390.821 5.124 0 50 GKAA Cc1ccc(-n2cc(CN(C)[C@@H](C)c3ccon3)c(-c3ccc(F)cc3)n2)cc1 15074352 CMVDFWYNLSPDRT-KRWDZBQOSA-N 390.462 5.168 0 50 GKAA Cn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1cccs1 17079368 CNFWZQAQVFIAOW-UHFFFAOYSA-N 388.518 5.099 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1ccc(Br)cc1 23634271 CWPYRSBSIVHAAQ-COXVUDFISA-N 385.367 5.545 0 50 GKAA C[C@](O)(c1cccc(O[C@@H]2CCCCO2)c1)[C@@H](c1ccccc1)c1ccccn1 71767196 POFXGBRRNIAACZ-DSITVLBTSA-N 389.495 5.027 0 50 GKAA Cc1nc(-c2ccccc2NC(=O)N2C[C@H](C)O[C@H](c3ccsc3)C2)cs1 333071224 UYGVEWHMGHPPGZ-DJJJIMSYSA-N 399.541 5.174 0 50 GKAA Fc1ccc2[nH]cc(CCNc3ccnc4cc(OC(F)(F)F)ccc34)c2c1 2325762212 OPJNZXAGANFZBM-UHFFFAOYSA-N 389.352 5.408 0 50 GKAA CC(C)(CC(=O)OCc1cc(Br)cs1)CC(=O)c1ccccc1 2325874106 AXWBIQZCWFJGOB-UHFFFAOYSA-N 395.318 5.243 0 50 GKAA Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 639076 VAMWJGLSVQYARP-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc3ccccc3c2)c1 678822 MRTZQBLXLOOUBI-AWEZNQCLSA-N 378.497 5.186 0 50 GKAA COc1cc(C)c(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1C(C)C 1142678 DQFIPTPWPBWDDR-NDENLUEZSA-N 397.496 5.377 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Cl 1188167 HABMOHKFRXTWJN-UHFFFAOYSA-N 391.858 5.534 0 50 GKAA CCOc1ccc(Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1OCC 1432790 VZSIVGQDVPJYRU-UHFFFAOYSA-N 392.377 5.144 0 50 GKAA Cc1nc(Nc2ccc(Cl)cc2Cl)sc1C(=O)Nc1ccccc1 1636434 PTGGRWFHHILYEO-UHFFFAOYSA-N 378.284 5.754 0 50 GKAA Cc1ccc([C@@](O)(c2ccccc2)[C@@](O)(c2ccccc2)c2ccc(C)cc2)cc1 2165801 YOCSNHRJFCUGEU-HNRBIFIRSA-N 394.514 5.475 0 50 GKAA CC(=O)Oc1ccc(-c2csc(-c3cc4cc(Cl)ccc4oc3=O)n2)cc1 4384827 RNJHOCWNUFJHNL-UHFFFAOYSA-N 397.839 5.162 0 50 GKAA CC(C)(C)c1cc(CN2CCCC[C@H]2c2cccnc2)cc(C(C)(C)C)c1O 4982703 MFUNPNWIXSQHCJ-QFIPXVFZSA-N 380.576 6.109 0 50 GKAA Cc1cccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccc(Cl)cc2)c1 5061503 OTPMCDBXYLUDAL-RCCKNPSSSA-N 390.870 5.058 0 50 GKAA COc1ccccc1-c1ccnc2c(-c3ccc(Br)cc3)c(C)nn12 6759437 VEVGZQVXBVEPGD-UHFFFAOYSA-N 394.272 5.143 0 50 GKAA COc1cccc([C@H](C)N(C)Cc2nc(-c3ccc(OC)c(C)c3)oc2C)c1 11816629 SWSFJVLJSPXUAU-INIZCTEOSA-N 380.488 5.169 0 50 GKAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1cccc(F)c1)C2 15071879 IEGBEHOGUGUPKE-UHFFFAOYSA-N 377.459 5.204 0 50 GKAA Cc1ccc2c(c1)C(c1ccccc1)=NNC(c1ccc(Br)cc1)=N2 96463900 VZEJCVWRXOTJPC-UHFFFAOYSA-N 390.284 5.191 0 50 GKAA CCCCCCn1c(=O)c(C(=O)Nc2cccc(Cl)c2)c(O)c2ccccc21 100534644 ZAFWMQIAHFSLGV-UHFFFAOYSA-N 398.890 5.193 0 50 GKAA CC[C@H](C)n1ncc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)c1C1CC1 130915056 QZGPBFYGIWNSLY-STQMWFEESA-N 379.426 5.241 0 50 GKAA C[C@@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)O 299760437 HQVVOUBRPSEWJA-INIZCTEOSA-N 381.497 5.072 0 50 GKAA CCC[C@H](N[C@H](C)CC1C[C@@H]2CC[C@H](C1)N2)c1ccc(Oc2ccccc2)cc1 1875343558 NBNPBGJAJAQYJP-YCNAIHGWSA-N 392.587 6.219 0 50 GKAA CC1(C)CC[C@H](Cc2nc(COc3ccccc3Cl)no2)c2ccccc21 1875343652 PRBYSMXYDXZICE-OAHLLOKOSA-N 382.891 5.700 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NCc2ccccc2C)c2c(c1)[C@H](C)CCN2 1875357411 FVLYMJLLNMQNAJ-LJQANCHMSA-N 399.538 6.087 0 50 GKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2ccc(F)cc2)cc1 1875391039 XDWUZYJXUCPGJU-UHFFFAOYSA-N 390.867 5.383 0 50 GKAA Cc1cc(Br)c(OC(=O)Nc2cccc(Cl)c2Cl)cc1C 641120 ZKUDSNZTTRVHOJ-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA Cc1ccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1C 659154 MWIRDPXHWZLANP-UHFFFAOYSA-N 390.266 6.035 0 50 GKAA O=C(c1ccccc1)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 670948 STRKWAUNBWFNGP-UHFFFAOYSA-N 391.879 6.038 0 50 GKAA Cc1cc(O[C@@H](C)C(=O)Nc2cccc(Br)c2)cc(C)c1Cl 935624 YXNQQFBHNSYHIW-LBPRGKRZSA-N 382.685 5.125 0 50 GKAA O=c1c(OCc2c(F)cccc2Cl)c(-c2ccccc2)oc2ccccc12 937026 XRMVAOFQTZAJDB-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1-c1cccc(C)c1 1118344 PWBNLEGXIIAZJC-UHFFFAOYSA-N 394.544 5.128 0 50 GKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc(Br)cc3)sc2c1 1207236 SOFDTXSESWXHJN-UHFFFAOYSA-N 396.693 5.578 0 50 GKAA CSc1nc2c(c(=O)n1-c1ccc(C)cc1)C1(CCCC1)Cc1ccccc1-2 1844286 APGVYYOYBDQBGC-UHFFFAOYSA-N 388.536 5.298 0 50 GKAA CCc1cc(C(=O)Nc2sc([C@H](C)c3ccccc3)cc2C(=O)OC)cs1 2111504 HXXGPYMHCJSZSS-CYBMUJFWSA-N 399.537 5.563 0 50 GKAA CCCCCC(=O)N1c2ccc(OC)cc2-c2c(ssc2=S)C1(C)C 2274754 HZYXYJULRHHXGB-UHFFFAOYSA-N 393.599 6.377 0 50 GKAA O=C(O)c1cc(-c2cc(Cl)ccc2Cl)nc2ccc(Br)cc12 2770542 DPJGPKVYOKAOMT-UHFFFAOYSA-N 397.055 5.669 0 50 GKAA CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 4028456 VPAXJOUATWLOPR-FPGHNAPASA-N 380.484 5.150 0 50 GKAA endogenous,in-man O=C(Nc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 4902330 FCSRKPVDUOXADR-CIAFKFPVSA-N 396.490 5.171 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12 5048568 YHMZDFAYJXJKSV-UHFFFAOYSA-N 396.490 6.034 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1 17080921 BYQBLCSCHYQEOJ-UHFFFAOYSA-N 395.677 5.536 0 50 GKAA CN1CCCC[C@H]1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 38465932 JRECAXBHMULNJQ-MOVGKWKRSA-N 390.571 5.525 0 50 GKAA in-vitro C[C@H](NC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1)c1cc2ccccc2o1 117409588 QCEKTDNRMATHPN-JTQLQIEISA-N 394.315 5.020 0 50 GKAA C[C@H]1C[C@H](Sc2nnc(Cc3cccs3)n2C2CCCCC2)C[C@@H](C)O1 252477038 HDQFNXJKYNXXOT-JLVBRIDZSA-N 391.606 5.484 0 50 GKAA O=C(Nc1ccc2nc(C3CCC3)[nH]c2c1)C1(CN2CCCCCC2)CCCC1 2325827261 ANXOYBGNECHDCI-UHFFFAOYSA-N 394.563 5.205 0 50 GKAA Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)c1 706869 HQKUNBXGTYXVCF-UHFFFAOYSA-N 376.364 5.014 0 50 GKAA CC(=O)N(c1ccc(C)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21 844615 YUKLUADIJIYHQB-UQBPGWFLSA-N 398.506 5.528 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3n2)cc1 995309 RRJYUJPJARPJAP-UHFFFAOYSA-N 394.474 5.919 0 50 GKAA Cc1nn(C(=O)c2ccccc2Cl)c(C)c1Sc1ccc(Cl)cc1 2380235 GUXFJCQTPUXLAB-UHFFFAOYSA-N 377.296 5.646 0 50 GKAA FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2cncn2)c1 4216268 LXMQMMSGERCRSU-UHFFFAOYSA-N 379.385 5.137 0 50 GKAA in-vitro Cc1nn2c(NCc3ccccn3)cc(-c3ccccc3)nc2c1-c1ccccc1 7572453 GCBCXJJJZNPVRA-UHFFFAOYSA-N 391.478 5.379 0 50 GKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1 8914438 YAJVKKWSBGIRHK-UHFFFAOYSA-N 382.489 5.155 0 50 GKAA Cc1cc(NCCC(c2ccccc2)c2ccccc2)nc2cc(Cl)ccc12 19720817 JMBTYUYGWRKVGL-UHFFFAOYSA-N 386.926 6.831 0 50 GKAA COc1ccc([C@@H]2[C@@H]3C(c4ccc(Cl)cc4)=N[C@H](C4CCCCC4)N32)cc1 25504179 JXHDDTCKFBPDJD-USDJYLPVSA-N 380.919 5.483 0 50 GKAA CO[C@@H](C)c1cccc(-c2ccc(-c3nc(COc4ccccc4)no3)cn2)c1 72146676 ALOMIJPOKZZMIF-INIZCTEOSA-N 387.439 5.085 0 50 GKAA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118928011 NYSCCTYGRPAGRC-WJRKBPQNSA-N 382.592 5.690 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 169713136 KERLGLOAKOXKGR-REWPJTCUSA-N 390.870 5.591 0 50 GKAA C(=C/[Si](c1ccccc1)(c1ccccc1)c1ccccc1)\Sc1ccccc1 169837123 XTJJWPBKJBAMAD-QURGRASLSA-N 394.615 5.002 0 50 GKAA Cc1[nH]c(-c2ccc(-c3cccc(C(F)(F)F)c3)o2)nc1-c1ccc(F)cc1 958527417 KWTREIVEYDWFCX-UHFFFAOYSA-N 386.348 6.470 0 50 GKAA Cc1ccccc1C[C@@H](CO)CN[C@H](Cc1ccccc1Cl)c1ccoc1C 2325841598 AURKFUBTAQEPPL-NTKDMRAZSA-N 397.946 5.274 0 50 GKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccc(F)cc1F 642697 PRUKFWSOEUDUQQ-UHFFFAOYSA-N 376.584 5.300 0 50 GKAA Nc1c(C(=O)Nc2ccccc2C(F)(F)F)sc2nc3c(cc12)CCCC3 814739 AHRNITGNTQAWMZ-UHFFFAOYSA-N 391.418 5.028 0 50 GKAA Cc1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1-c1ccccc1 1200044 NBBBRUHQKWJZTL-UHFFFAOYSA-N 393.295 5.443 0 50 GKAA O=C1OC(c2cccs2)=N/C1=C/c1cn(Cc2ccccc2)c2ccccc12 2821813 RVFVWXXUANAJEI-CPNJWEJPSA-N 384.460 5.096 0 50 GKAA O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc(Br)cc1 2870233 SLPQIYLHCNTJFB-UHFFFAOYSA-N 394.268 6.033 0 50 GKAA Cc1ccc(NC(=O)COc2cc(C)ccc2C(C)C)c(Br)c1 2880506 NOORLQCXRZAACO-UHFFFAOYSA-N 376.294 5.207 0 50 GKAA CCc1cc2c(=O)c(-c3nc(C)cs3)c(C(C)C)oc2cc1OC(=O)C(C)C 4372088 NTBPKRSTZUACOT-UHFFFAOYSA-N 399.512 5.472 0 50 GKAA biogenic C[C@@H]1CSc2n1cc(-c1ccc(Cl)cc1)[n+]2-c1cccc(C(F)(F)F)c1 4528485 XTOOLRQNFKNPMY-GFCCVEGCSA-N 395.857 5.771 0 50 GKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)c1cccc(Cl)c1 4840049 CXNNOJGFKIPFIQ-UHFFFAOYSA-N 389.886 5.607 0 50 GKAA Clc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCCCC2)cc1 4854038 NVMORCVZGBHUMB-LJQANCHMSA-N 387.310 6.197 0 50 GKAA CO[C@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 4978188 LPQYDPWJQWPKNX-HBRISMIWSA-N 375.512 5.481 0 50 GKAA O=C(c1cc(-c2ccncc2)nc2ccc(Cl)cc12)N1CCc2ccccc2C1 5048620 HBLRNJJZAYVIRJ-UHFFFAOYSA-N 399.881 5.149 0 50 GKAA Cc1ccc(-c2ccc(C(=O)Nc3ccc(Br)cc3)o2)cc1Cl 5103298 GXTYUFATMVQGCE-UHFFFAOYSA-N 390.664 5.923 0 50 GKAA Cc1ccc(-c2csc3nc(-c4ccccc4)c(-c4ccccc4)n23)c(C)c1 5313472 GFFZZLSHVHMKGF-UHFFFAOYSA-N 380.516 7.014 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC[C@@H](OCc2ccccc2)C1 11816450 UNEKXDXLJXPBJW-LJQANCHMSA-N 396.918 5.485 0 50 GKAA O=C(CC[C@@H]1CCCN(Cc2cc3ccccc3s2)C1)Nc1ccccc1F 12707759 DPMDJYBCTJMZQD-KRWDZBQOSA-N 396.531 5.671 0 50 GKAA O=C(NCc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 13320444 VCYCVSXGEPTRRU-UHFFFAOYSA-N 397.611 5.987 0 50 GKAA Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(Nc3cccc(C)c3)n2)c1 36435099 XMOZWTZDMACVMS-UHFFFAOYSA-N 396.498 6.028 0 50 GKAA Brc1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2 45329806 WNXNWOBGPRKOJF-UHFFFAOYSA-N 397.315 6.812 0 50 GKAA in-vitro Clc1cccc(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1 55292141 UFLQUAHJJJTFSK-UHFFFAOYSA-N 392.930 5.241 0 50 GKAA CCc1ccc([C@@H]2CCCCCN2C(=O)c2sc(-c3ccccn3)nc2C)o1 170635264 KTDQFZRHYOYZEW-SFHVURJKSA-N 395.528 5.426 0 50 GKAA Cc1cc2cc(NC(=O)N3CCC(c4nc5cccc(C)c5o4)CC3)ccc2[nH]1 190180371 FMXYQZZVBPWXAQ-UHFFFAOYSA-N 388.471 5.337 0 50 GKAA Cc1ccc(/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)o1 1857524976 MFWNSDZRXMNLKW-IDPALYHZSA-N 382.544 5.266 0 50 GKAA C[C@H](CN(C)S(=O)(=O)c1c(Cl)cccc1C(F)(F)F)C1CCCCC1 1875356457 LDRVHZQEZPFAID-GFCCVEGCSA-N 397.890 5.196 0 50 GKAA Cc1ccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 868891 LMQWNIOPQMVKGF-UHFFFAOYSA-N 385.492 5.218 0 50 GKAA O=C(Nc1cccc2ncccc12)c1ccc(-c2ccc(Br)cc2)o1 1065345 QIGRSFJMGCEPRK-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA CC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 1175885 OHEWJOCEBKLGNC-UHFFFAOYSA-N 388.448 5.141 0 50 GKAA Cc1cc2nc(-c3ccc(C)c(NC(=O)c4cc5ccccc5o4)c3)oc2cc1C 1212092 QIRPANALJDXNGL-UHFFFAOYSA-N 396.446 6.419 0 50 GKAA Cc1ccccc1Cn1nc(C)c(NC(=O)C2CCC(C(C)(C)C)CC2)c1C 2760961 BSFYDQBXYMONAZ-UHFFFAOYSA-N 381.564 5.648 0 50 GKAA Cc1nnc(SCc2ccc(C(=O)Nc3cc(Cl)ccc3C)cc2)s1 2859463 LVYNCLLFUHKHJI-UHFFFAOYSA-N 389.933 5.353 0 50 GKAA COc1cccc2c1O[C@H](c1ccc(Cl)cc1)N1N=C(c3ccccc3)C[C@H]21 4281946 OXUTWAQDJGPUBG-NFBKMPQASA-N 390.870 5.591 0 50 GKAA Cc1ccccc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1 4993656 HLHNQNDGEXKHOE-BMRADRMJSA-N 388.470 6.018 0 50 GKAA Cc1ccc(-c2ccc(/C=C/c3cc(C(F)(F)F)nc(=O)[nH]3)o2)cc1Cl 5387279 FPKGAUURRLENKU-SNAWJCMRSA-N 380.753 5.181 0 50 GKAA Cc1ccc(C2=[N+]3CCCCCN3[C@@](O)(c3ccc(-c4ccccc4)cc3)C2)cc1 5682775 GDCDHXXPYJHSFM-MHZLTWQESA-N 397.542 5.114 0 50 GKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2cccs2)C1 11813963 AULYLHNSIAOXBE-GOSISDBHSA-N 391.492 5.276 0 50 GKAA Cc1ccc([C@@H]2CC(c3ccccc3F)=NN2C(=O)c2ccccc2F)cc1 328596847 AVEOIWROVQTTCV-QFIPXVFZSA-N 376.406 5.265 0 50 GKAA O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc(Cl)c1 682603 AEDPVGYONZPEBM-UHFFFAOYSA-N 387.870 5.123 0 50 GKAA Cc1ccc(N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)c(C)c1 1124969 DDWSTHYKSYOQRJ-UHFFFAOYSA-N 385.511 5.384 0 50 GKAA CCOc1ccc(-c2nc(N(C(=O)CC)c3ccc(C)cc3)sc2CC)cc1 1148963 UDSNJZYPDVIJEJ-UHFFFAOYSA-N 394.540 6.154 0 50 GKAA Cc1cc2c(cc1C)N(C(=O)CSc1nc3ccccc3[nH]1)C(C)(C)C[C@H]2C 1174549 HFYIQGMCINFUHA-MRXNPFEDSA-N 393.556 5.591 0 50 GKAA CCc1cc(C(=O)Nc2sc([C@@H](C)c3ccccc3)cc2C(=O)OC)cs1 2111502 HXXGPYMHCJSZSS-ZDUSSCGKSA-N 399.537 5.563 0 50 GKAA Cc1c(C)c2ccc(OCC(=O)c3ccc(-c4ccccc4)cc3)c(C)c2oc1=O 2295914 WEQSVGTYHLHBBA-UHFFFAOYSA-N 398.458 5.647 0 50 GKAA Cc1nc(CSc2ccc(Cl)cc2)cc(NCc2ccc(Cl)cc2)n1 3105889 ZDMPPRUPLNBDNL-UHFFFAOYSA-N 390.339 5.996 0 50 GKAA Cc1ccc(-c2c(C(=O)Nc3ccc(F)c(F)c3)oc(=O)c3ccccc23)cc1 4959061 RCLYCYJQIVHIOJ-UHFFFAOYSA-N 391.373 5.299 0 50 GKAA COc1cc2c(cc1NC(=S)Nc1ccc(F)cc1F)oc1ccccc12 5041293 WMUMVNWNAWKCCC-UHFFFAOYSA-N 384.407 5.682 0 50 GKAA O=C(NCCc1c[nH]c2ccccc12)c1sc2cc(Cl)ccc2c1Cl 13959791 UWHSCSRONFITNZ-UHFFFAOYSA-N 389.307 5.662 0 50 GKAA Cc1ccc(-c2nnc(SCC(=O)n3c4ccccc4c4ccccc43)o2)cc1 18144109 NPAPYOPZEVKCJN-UHFFFAOYSA-N 399.475 5.585 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC[C@H](O)[C@]4(C)[C@@H]3CC[C@@]12C 257348467 FVBJWENATSMJIB-UEEAMBKYSA-N 388.680 7.469 0 50 GKAA CCCC(=O)Oc1ccc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)cc1OC 804891 RNRXSUIBDROTTO-SFHVURJKSA-N 389.451 5.028 0 50 GKAA O=C(Nc1nc(-c2cccs2)cs1)c1ccc(C(=O)c2ccccc2)cc1 1196187 RNPXLQKWLRRLLY-UHFFFAOYSA-N 390.489 5.355 0 50 GKAA Cc1c(Cl)cccc1Nc1nc(-c2ccc(Cl)cc2)nc2ccccc12 1807528 IVMOGSLEURXTTG-UHFFFAOYSA-N 380.278 6.656 0 50 GKAA CCCCOC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 2374493 NTQILBFISZLRNT-UHFFFAOYSA-N 392.503 5.014 0 50 GKAA O=C1c2ccccc2N[C@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccccc1 2954780 GYGVONKGWJGJOL-FQEVSTJZSA-N 383.278 5.760 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl 2976643 PUZVWJPDHDZZNT-UONOGXRCSA-N 375.082 5.519 0 50 GKAA Cc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)c(C)c1 6400404 FGLDSOXYUJLHGE-UHFFFAOYSA-N 393.940 5.399 0 50 GKAA CCCCN(C)C(=O)c1ccc(OC2CCN(CC(C)(C)C)CC2)c(Cl)c1 12583913 BIEAWQHLVAZDQC-UHFFFAOYSA-N 394.987 5.101 0 50 GKAA OC1=C[C@@]2(CCC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 100671141 BMWODHDUVUFOMY-PZJWPPBQSA-N 384.838 5.345 0 50 GKAA Cc1ccccc1-c1cnc(NC(=O)c2cc(F)c(Cl)nc2Cl)s1 225450143 MZIALRBZYAXYIO-UHFFFAOYSA-N 382.247 5.212 0 50 GKAA Cc1ccc(Br)cc1NC(=O)c1csc(C2CCCCC2)c1 2325840706 MKGWUHBLBDZKSN-UHFFFAOYSA-N 378.335 6.119 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NC(=O)c2ccccc2)c2c(c1)[C@H](C)CCN2 2325843060 RZQSRDCHUDJJFR-QGZVFWFLSA-N 399.494 5.419 0 50 GKAA CC(C)C(=O)Nc1cccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1 1126832 HPHHYBBROXKCPS-UHFFFAOYSA-N 384.785 5.206 0 50 GKAA COc1ccc(Br)cc1C(=O)Nc1ccc(Cl)cc1Cl 1184168 JLKJTBMWRBGIOU-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA CCn1cc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(C)n1 2763526 JUCPYGBMMGVJEN-UHFFFAOYSA-N 376.485 5.049 0 50 GKAA Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2ccccc2Cl)c1 2976491 IDGMBCHSMSXQRS-FQEVSTJZSA-N 375.899 5.902 0 50 GKAA CN(C)C(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 6711799 PKXLPWYXKZGINO-UHFFFAOYSA-N 389.680 5.020 0 50 GKAA CCOC(=O)c1c(NC(=S)N2[C@@H](C)CCC[C@H]2C)sc2c1CCCCC2 17080713 IPZTYZCJZSTMQT-OKILXGFUSA-N 394.606 5.153 0 50 GKAA CC(C)(C)OC(=O)Nc1cc(OCc2ccccc2)ccc1Br 34264964 BZSHFDPWXSSQFF-UHFFFAOYSA-N 378.266 5.375 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257356270 HDXFKPPIKDSQGU-SUKQTNLISA-N 388.592 5.372 0 50 GKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(-c2ccc(Cl)cc2)o1 970715 IKOLBHUKYBLEDD-UHFFFAOYSA-N 380.856 5.976 0 50 GKAA COc1ccc2oc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)nc2c1 1065438 NWKHSOFDUGALRS-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA FC(F)(F)c1cc(-c2cccs2)nc(Nc2nc3ccccc3s2)n1 1853006 XQHBBJHFYFSAEA-UHFFFAOYSA-N 378.404 5.577 0 50 GKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)c1 2733709 KDPIZPLYPIOYJO-UHFFFAOYSA-N 383.373 5.423 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1cccc(Cl)c1Cl 2981992 XPBRELDIJFIFND-UHFFFAOYSA-N 383.706 5.889 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc1 2984850 BTEGQMKYAWHOFK-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA CCOc1cc2c(cc1OCC)[C@@H](c1ccc(O[C@@H](C)CC)cc1)CC(=O)N2 7342060 CPUNGPIQOVSEIK-MAUKXSAKSA-N 383.488 5.135 0 50 GKAA CC[C@H](C)CN1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12039111 CLVPDTFXZFHDDH-SIKLNZKXSA-N 386.543 5.431 0 50 GKAA Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc(OCC(C)C)cc2)cc1 12152571 UHEGFTGSCFGSLT-UHFFFAOYSA-N 388.511 5.267 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC[C@H](C(=O)c3cccs3)C2)c(C)o1 12304202 KOBSSTDCMIBBHB-HNNXBMFYSA-N 386.542 5.176 0 50 GKAA CC[C@@H](C)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 13330031 JXPSJRYKMPYKGT-OLZOCXBDSA-N 386.344 5.546 0 50 GKAA CCn1cc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cn1 20602945 FSDGDTOJSKIFQX-UHFFFAOYSA-N 399.420 5.504 0 50 GKAA O[C@H](c1ccc(Br)cc1)[C@H](CN1CCCCCC1)c1ccccc1 23550008 QBTHZBCVENWEHX-NHCUHLMSSA-N 388.349 5.142 0 50 GKAA O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1 43015507 WVSBGSNVCDAMCF-UHFFFAOYSA-N 382.463 6.253 0 50 GKAA in-vivo C[C@@H]1CC[C@]2(C[C@@H]3[C@H](C[C@@H]4[C@@H]5CC[C@@H]6CCCC[C@@H]6[C@@H]5[C@@H](O)C[C@@]34C)O2)OC1 253590178 CUKVYWXDZUNVHV-OGSHEMJLSA-N 388.592 5.158 0 50 GKAA CC[C@H](C)N1C(=O)CC[C@@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 334163139 MKQHINWKFGKIPO-HRAATJIYSA-N 376.500 5.316 0 50 GKAA O=C(Nc1c(-c2ccc(F)cc2)nc2ccccn12)c1cccc2ccccc12 2050024955 KJOYLTKZHGXDBO-UHFFFAOYSA-N 381.410 5.546 0 50 GKAA O=C1OC(c2ccccc2F)=N/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 1122381 FZVMVKBDBQRLQE-GZTJUZNOSA-N 399.830 5.568 0 50 GKAA O=C(Nc1nnc(C2CCCCC2)s1)c1sc2ccccc2c1Cl 1124827 OZPYHHHMAKQIMV-UHFFFAOYSA-N 377.922 5.706 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccc(C)c(Cl)c4)ccc3o2)cc1 1156249 VHFJFYHGJWNBKI-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc2ccccc12 1174959 RBSWNZLDCNJRBI-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA COc1ccccc1-c1coc2cc(OC/C=C/c3ccccc3)ccc2c1=O 2096264 PWJYLKWBHYXDGD-JXMROGBWSA-N 384.431 5.561 0 50 GKAA biogenic CCN(c1ccccc1Br)c1ccc(Cl)cc1Br 2173286 PCGATYLPGLMEBV-UHFFFAOYSA-N 389.518 6.023 0 50 GKAA O=C(OCc1ccc(Br)cc1)c1ccc2c(c1)-c1ccccc1C2=O 2751244 KYTJGZLFFZWLQQ-UHFFFAOYSA-N 393.236 5.018 0 50 GKAA COc1ccc(C2=NN(c3cccc(F)c3)[C@H](c3ccc(Cl)cc3)C2)cc1 4372827 XZKVRSONVAZJQA-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA O=C(Cn1c(-c2ccccc2)c(-c2ccccc2)[nH]c1=S)c1ccc(F)cc1 5647853 GPDFMBUARLCYEQ-UHFFFAOYSA-N 388.467 5.902 0 50 GKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)[C@H](C)c1cccs1 12304249 FOBYHRYTAYOFII-GFCCVEGCSA-N 380.435 5.923 0 50 GKAA COc1ccc(C(=O)C[C@H](Nc2ccc3ccccc3c2)c2ccncc2)cc1 16667584 LWWYCPVMMOWFRB-DEOSSOPVSA-N 382.463 5.670 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cc1 20615125 BICMNKAFBXUMEL-UHFFFAOYSA-N 379.407 5.029 0 50 GKAA Cc1ccccc1C(c1ccccc1C)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2 100259356 LOSJNRBXNQTUNT-ZEQRLZLVSA-N 397.562 5.907 0 50 GKAA in-vitro O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)c1cc2ccccc2o1 669315 URTDYJBHHDAKBG-UHFFFAOYSA-N 389.798 5.542 0 50 GKAA O=C(NCC1CCN(Cc2ccccc2Cl)CC1)Nc1cccc(Cl)c1 1070984 JNAIIZLBAXRHNN-UHFFFAOYSA-N 392.330 5.027 0 50 GKAA CCOc1ccc(-c2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1 1179187 LKNCOVMIYCQHAO-UHFFFAOYSA-N 396.516 5.545 0 50 GKAA Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1C 1179689 HMTZBYKCSBMCIE-WMTXZCIVSA-N 393.486 5.090 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(F)cc3)nc2c1)c1ccc2ccccc2c1 1210427 RWZIFLITBGPCJP-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Br)c1 1216073 RELKCMZJSDZKAE-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CC(C)(C)P(Cc1ccccc1CP(C(C)(C)C)C(C)(C)C)C(C)(C)C 2243419 SFCNPIUDAIFHRD-UHFFFAOYSA-N 394.564 8.844 0 50 GKAA Cc1cccc(-c2cc(OC(=O)c3ccccc3Cl)cc3sc(=O)oc23)c1 2834795 LITHGJAFKDBTHI-UHFFFAOYSA-N 396.851 5.703 0 50 GKAA biogenic O=C(NC1CCCCC1)c1cc2cc(Cc3ccccc3Cl)ccc2oc1=O 2875734 VXGFMBFKLIVMKC-UHFFFAOYSA-N 395.886 5.100 0 50 GKAA Cc1cccn2cc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3)nc12 4809637 LDQGNPZVTIPCQQ-UHFFFAOYSA-N 375.859 5.144 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1Cl 5068671 SUHUEOKUWLOXBS-UHFFFAOYSA-N 393.830 5.194 0 50 GKAA Fc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 13616434 BEZAKURSXPVWON-IFMALSPDSA-N 378.834 5.721 0 50 GKAA COc1cc(-c2cccnc2)cc2c1OCCN(C/C(C)=C/c1ccccc1)C2 14880172 CDADRYALVDPDQZ-CPNJWEJPSA-N 386.495 5.055 0 50 GKAA COc1ccc(-c2nc(CN(C)Cc3ccccc3C(F)(F)F)c(C)o2)cc1 15074694 ZFNRZXWSRQTRKP-UHFFFAOYSA-N 390.405 5.309 0 50 GKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccc(Cl)cc2Cl)s1 17124122 FWKOVWMCDXWXGQ-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA O=C(CC12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2)Nc1ccccc1Cl 18156255 HERUZYSMOFLUQD-ISVJADKWSA-N 379.931 6.207 0 50 GKAA CCCCCOc1ccc(COc2ccc(CC(=O)O)cc2Cl)cc1Cl 43190865 UHXWUWAQBIKGKE-UHFFFAOYSA-N 397.298 5.769 0 50 GKAA CCCSc1ccccc1N1CCN(CCC[C@@H](O)c2ccc(C)cc2)CC1 96026892 MZDFNTHUAJOEAM-HSZRJFAPSA-N 398.616 5.133 0 50 GKAA Fc1cccc([C@@H]2CC(c3ccsc3)=NN2C(=S)NCc2ccccc2)c1 170615196 FVORIBHDGKSPNT-FQEVSTJZSA-N 395.528 5.113 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)N3CCCC[C@H]3c3nc(C)no3)c2)c1 299789851 AOXNPUHOLSHOIG-FQEVSTJZSA-N 376.460 5.113 0 50 GKAA O=C(NC1CCCCC1)[C@@H](Sc1ccc2ccccc2n1)c1ccccc1 334162589 BJWKDVSJPDEQQX-QFIPXVFZSA-N 376.525 5.517 0 50 GKAA CCc1nnc(N2CCC[C@@H](CCCc3ccccc3)C2)n1Cc1ccccc1 2325841632 BUBRBTIMTJFVOB-JOCHJYFZSA-N 388.559 5.128 0 50 GKAA O=C(NC[C@H]1CC[C@@H](c2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866319 HFBPHKGKHAANHB-SZFLOTBDSA-N 382.935 5.469 0 50 GKAA O=C(OCC(=O)c1cccc2ccccc12)c1ccc2c(c1)-c1ccccc1C2=O 992877 MDCRONUYQRQNOM-UHFFFAOYSA-N 392.410 5.091 0 50 GKAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)c1ccccc1Br 1130672 CDHUMKKLFNSHMC-LBPRGKRZSA-N 391.334 5.089 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1 1212265 ARPCUCNNSGTWGV-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1cc(C=O)ccc1OCc1c(C)c(C)c(Br)c(C)c1C 1228839 BAHMGVBVCCMNPT-UHFFFAOYSA-N 377.278 5.083 0 50 GKAA O=C(Nc1ccc(N2CCCC2)c(Cl)c1)C(c1ccccc1)c1ccccc1 2126258 KGOKWHKOBGIAJW-UHFFFAOYSA-N 390.914 5.711 0 50 GKAA CCCCc1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 2877748 XZFOCIOKAMKTPK-GOSISDBHSA-N 383.542 5.353 0 50 GKAA Cc1ccc(CSCc2ccc(C(=O)NCCc3ccc(Cl)cc3)o2)cc1 2966621 QLARHKDMYITKJV-UHFFFAOYSA-N 399.943 5.647 0 50 GKAA CC(C)(C)c1cc([C@H](O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O 3877115 XHAYFDVWZGRSII-LJQANCHMSA-N 398.572 5.689 0 50 GKAA CC(C)COc1cccc(CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CC2)c1 12572978 RYCVBFBQKLDRIB-UHFFFAOYSA-N 391.433 5.545 0 50 GKAA CC(=O)O[C@H](C(=O)OC[C@]1(c2ccccc2)CCC(=C(C)C)C1)c1ccccc1 43198740 KYDWEXULNKMZFA-ZCYQVOJMSA-N 392.495 5.292 0 50 GKAA Cc1ccc2nc(-c3cnn(C(C)C)c3)c(C)c(C(=O)N(C)CC(C)C)c2c1 63848912 OHHNQRCGCBYASZ-UHFFFAOYSA-N 378.520 5.024 0 50 GKAA O=C(Nc1cccc(Cl)c1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875306047 QWTGJOBQWSZKPY-QGZVFWFLSA-N 382.813 6.118 0 50 GKAA C[C@@H](OC(=O)c1cc(O)cc(C(F)(F)F)c1)c1ccccc1Br 2325874619 ULZATCDSJFXJOJ-SECBINFHSA-N 389.167 5.092 0 50 GKAA O=C(Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1)c1ccccc1Cl 821756 FPBXZGSRRGIMEX-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA CC(C(=O)Nc1ccc(Br)cc1)(c1ccccc1)c1ccccc1 1172748 LHTSLZCEXFWVCS-UHFFFAOYSA-N 380.285 5.394 0 50 GKAA CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C 2243726 WOWBFOBYOAGEEA-UHFFFAOYSA-N 384.589 6.811 0 50 GKAA in-vitro CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)C1 2735874 PFNAAIWWLHWYAV-ZWKOTPCHSA-N 398.528 5.121 0 50 GKAA CCCc1ccc(Oc2cc(-n3nc(C)cc3C)nc(-c3ccccc3)n2)cc1 2810873 WDJZJHABVQXTPY-UHFFFAOYSA-N 384.483 5.691 0 50 GKAA CCCCOc1ccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cc1 2946453 QSKLEYFUFXVAKK-UHFFFAOYSA-N 394.496 5.432 0 50 GKAA O=C(O)[C@@H]1c2ccccc2C(=O)N(C2CCCCC2)[C@@H]1c1ccc(Cl)cc1 3883409 APWDGIQCCPTEDA-WOJBJXKFSA-N 383.875 5.038 0 50 GKAA CN(C)c1ccc([C@@H](CC(=O)c2ccc(Cl)cc2)[C@H]2CCCCC2=O)cc1 4755561 VNMIXYQKYVEQLC-NHCUHLMSSA-N 383.919 5.522 0 50 GKAA CCOC(=O)c1[nH]c2c(c1-c1ccccc1)C(=O)C[C@H](c1ccc(Cl)cc1)C2 4912639 RSUXVMLPXMHCNY-MRXNPFEDSA-N 393.870 5.425 0 50 GKAA COc1cc2c(cc1NC(=O)c1cc(Cl)ccc1Cl)oc1ccccc12 4978763 ZSBXPNWLVMOHGP-UHFFFAOYSA-N 386.234 6.154 0 50 GKAA CCC(=O)N(Cc1cc2ccc(C)cc2nc1-c1cccs1)C[C@@H]1CCCO1 15068887 ZKBNKVPAGDQMAQ-IBGZPJMESA-N 394.540 5.189 0 50 GKAA CCn1ncc(-c2cc(C(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)c1C 20602819 SONQFHJLMNUDGM-UHFFFAOYSA-N 395.457 5.226 0 50 GKAA Cc1c(C(=O)Nc2ccc(Br)cc2F)cccc1-c1ccccn1 165353510 FIUMHFRPRVXBGK-UHFFFAOYSA-N 385.236 5.211 0 50 GKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc3cccc(Cl)c3n2)cc1C 822815999 WZIIBOFYUGTPGF-UHFFFAOYSA-N 395.890 5.578 0 50 GKAA O=C(Cc1cccc2ccccc12)OCc1csc(-c2cc3ccccc3o2)n1 2325852885 XBPZHGDAHPQSQK-UHFFFAOYSA-N 399.471 5.995 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3ccccc3n2)o1 656966 FAGUDOJGIQQGOF-UHFFFAOYSA-N 376.843 5.387 0 50 GKAA CCc1sc(NC(=O)c2c(-c3ccccc3)noc2C)nc1-c1ccccc1 1134002 ULWSORXZQMYYMB-UHFFFAOYSA-N 389.480 5.588 0 50 GKAA Cn1c(Cc2cccc3ccccc23)nnc1SCc1ccc(Cl)cc1 1159779 MDRMEWQQABZIMJ-UHFFFAOYSA-N 379.916 5.505 0 50 GKAA Cc1ccc2nc(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)sc2c1 1181246 PFOLJVCZMJZAGZ-UHFFFAOYSA-N 394.521 5.214 0 50 GKAA COc1cc2c(cc1OC)-c1cc(-c3ccccc3)cc(-c3ccccc3)[n+]1CC2 2138707 XBHZTVAWJVANMP-UHFFFAOYSA-N 394.494 5.548 0 50 GKAA biogenic CCc1sc(-c2nc3c4c(C)c(C)sc4ncn3n2)cc1Br 2808680 OUUHEQFRYORPPQ-UHFFFAOYSA-N 393.335 5.009 0 50 GKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(OCc2ccccc2)cc1 2950962 UEYMEXKLCAWZGK-UHFFFAOYSA-N 387.357 5.417 0 50 GKAA COc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc1ccccc1 4657398 IJUOJXBZKAUDIN-UHFFFAOYSA-N 377.528 5.189 0 50 GKAA O=C(Nc1ccc(C(=O)N2CCCCC2)cc1)c1sc2ccccc2c1Cl 4749409 ZIDPYOFDFUKRMQ-UHFFFAOYSA-N 398.915 5.433 0 50 GKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)cc1 4911350 VJXFUEUZJUUDOP-KHPNHKCMSA-N 393.527 5.534 0 50 GKAA C[C@H](CNc1nc2ccccc2c2nc(-c3ccccc3)nn12)c1ccccc1 5055230 AQDLHOLQXQWQNO-QGZVFWFLSA-N 379.467 5.160 0 50 GKAA Cc1ccc(-n2c(CCn3c4c(c5ccccc53)CCCC4)n[nH]c2=S)cc1 5584165 MKIVBLOEALYQGQ-UHFFFAOYSA-N 388.540 5.315 0 50 GKAA CSc1ccc2cc(CNCCCn3ccnc3)c(-c3cccs3)nc2c1 12246587 PEVOFDCJRQEGFT-UHFFFAOYSA-N 394.569 5.062 0 50 GKAA Cc1cccc(OCc2nnc(SCc3ccc(F)cc3Cl)n2C)c1C 14126100 JPQNCVOQFQCVAY-UHFFFAOYSA-N 391.899 5.096 0 50 GKAA O=C(C1CCCCC1)N(Cc1cccc(OCc2ccccc2F)c1)C1CC1 14878753 LKCRDQLFDUAMCH-UHFFFAOYSA-N 381.491 5.476 0 50 GKAA C[C@@]12C(=O)N(c3ccc(Oc4ccc5ccccc5c4)cc3)C(=O)[C@H]1[C@H]1C=C[C@H]2C1 100806794 ZSKAQNWUVBHSQO-IKQGVXATSA-N 395.458 5.334 0 50 GKAA CCCCc1cc(=O)oc2c(C)c3c(cc12)C(=O)C[C@H](c1ccc(C)cc1)O3 888088283 GFWHHNKBPDGSOC-OAQYLSRUSA-N 376.452 5.459 0 50 GKAA C[C@H](c1ccc2c(c1)OCCO2)n1ccnc1-c1ccc(CC(F)(F)F)cc1 1857676607 VKDMHYAMCNDOPN-CQSZACIVSA-N 388.389 5.035 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1 997491 URZCJDZHZSISQI-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA COc1ccc(NC(=S)Nc2ccccc2Sc2ccccc2)c(OC)c1 1121487 JSXMUHFDTPJMFC-UHFFFAOYSA-N 396.537 5.664 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1 2065949 BJSQDUVVLCGRKR-YADARESESA-N 398.550 6.576 0 50 GKAA COc1cc(OC)cc(-c2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)[nH]2)c1 2814740 KVJXBQLCQJNUAV-UHFFFAOYSA-N 390.870 6.081 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Cl)c1 2987264 APUKYKPMBYZSOP-IIBYNOLFSA-N 391.902 6.324 0 50 GKAA COc1cc(C)ccc1OCCCOc1ccc(C(=O)c2ccccc2)cc1 4701910 SRCDUPQLYWNEPW-UHFFFAOYSA-N 376.452 5.083 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C2CCCCC2)cc1 6048145 OVBSBQHWACGNJH-LADGPHEKSA-N 376.500 5.535 0 50 GKAA C[C@@H](c1nccs1)N(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 23478922 XWTMDFIAOAWCAP-KRWDZBQOSA-N 394.588 5.784 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1 100708309 DLSXXFHEJHUUOX-UNMCSNQZSA-N 375.859 5.286 0 50 GKAA C[C@H](c1nc(O)c2c(-c3ccccc3)csc2n1)N1CC[C@H]2CCCC[C@H]2C1 253498825 VZLMWVKMALNKHM-NUJGCVRESA-N 393.556 5.637 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Cc3cccc(C(F)(F)F)c3)n2)c(F)c1 1875305635 WFSICBHJXWEBJJ-UHFFFAOYSA-N 394.393 5.517 0 50 GKAA Cc1nn(-c2ccccc2)c(Cl)c1COc1ccc(Oc2ccccc2)nc1 1875344508 GEPXDSNLYVPACL-UHFFFAOYSA-N 391.858 5.600 0 50 GKAA Nc1c(C(=O)c2ccccc2)sc2nc(C3CC3)cc(-c3cccs3)c12 755266 NYOIJHCCKSRENC-UHFFFAOYSA-N 376.506 5.715 0 50 GKAA Cc1ccccc1CSc1nnc(NC(=O)c2cccc3ccccc23)s1 1051579 DWKZJQMZXDHNMK-UHFFFAOYSA-N 391.521 5.544 0 50 GKAA COc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1065436 OKSNDWDMZPJYCY-UHFFFAOYSA-N 384.391 5.502 0 50 GKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccc(Br)o2)c2ccccc2)cc1 1165250 FTLXEHLCVZHOBB-IBGZPJMESA-N 399.240 5.132 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)CCCOc1ccc(Cl)cc1Cl 1766758 JYECDWQHDHTOJR-UHFFFAOYSA-N 380.315 6.223 0 50 GKAA C[C@@H](NC(=O)c1ccccc1NC(=O)Nc1ccc(Cl)cc1)c1ccccc1 2874782 COJGWCQALDPDBE-OAHLLOKOSA-N 393.874 5.475 0 50 GKAA Cc1ccc(C)c(NC(=O)C2CCC(C(=O)Nc3cc(C)ccc3C)CC2)c1 2883727 NLAMMUDPXWEDSY-UHFFFAOYSA-N 378.516 5.304 0 50 GKAA CCc1ccc(Nc2nnc(-c3cc4cc(Cl)ccc4oc3=O)s2)cc1 2938230 PUDMEUUFOBYFBT-UHFFFAOYSA-N 383.860 5.271 0 50 GKAA COc1cc(C)ccc1OCCOCCOc1c(C)cc(Cl)cc1Cl 2985168 FSTIGSFEYWSBQR-UHFFFAOYSA-N 385.287 5.093 0 50 GKAA COc1ccc(OC[C@@H](C)NCCC(c2ccccc2)c2ccccc2)cc1 4072725 ULNAOFARXKYFMY-HXUWFJFHSA-N 375.512 5.274 0 50 GKAA CCOc1ccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)cc1 4922225 KOIHQBARQVOKJJ-UHFFFAOYSA-N 392.524 5.243 0 50 GKAA Cc1c(-c2noc(-c3ccc(Cl)cc3)c2C)noc1-c1ccc(Cl)cc1 5678587 QISJOZXZMMVCCO-UHFFFAOYSA-N 385.250 6.587 0 50 GKAA COc1cccc([C@H]2CCCN2Cc2nc(-c3ccc(F)cc3F)oc2C)c1 12593851 CHGIOVWGGSAEOA-OAQYLSRUSA-N 384.426 5.274 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCN(c2ccccc2)CC1 55131930 BAIAFFXZSZEFCE-UHFFFAOYSA-N 381.907 5.016 0 50 GKAA Cn1ccc2c(NC(=O)c3ccc(NC(=O)Nc4ccccc4)cc3)cccc21 110495105 LVJJCIXMQGOKQI-UHFFFAOYSA-N 384.439 5.075 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253609470 UCTLRSWJYQTBFZ-JGXZXGIHSA-N 384.648 7.309 0 50 GKAA biogenic COc1cccc([C@@H]2CCN2C(=O)c2cccc(-c3nc(C)c(C)s3)c2)c1 299760516 VHQNRNCWCKSQQK-FQEVSTJZSA-N 378.497 5.023 0 50 GKAA O=C(c1cnc(-c2ccccc2)s1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822921 WSRYMAITIQJOBY-UHFFFAOYSA-N 398.915 5.147 0 50 GKAA CCCc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccc(Cl)cc1 877624 FZPQPDPMANJWJM-UHFFFAOYSA-N 386.904 5.677 0 50 GKAA Cc1ccc(N(Cc2c(F)cccc2Cl)S(=O)(=O)c2ccccc2)cc1 1057632 XJKWICCZMRKFQR-UHFFFAOYSA-N 389.879 5.183 0 50 GKAA O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)Sc2nc(-c3ccccc3)nn21 1454322 KBBHHQOAXIPBTF-AWEZNQCLSA-N 376.268 5.129 0 50 GKAA C[C@@H]1C[C@H](N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)c2ccccc2N1 2279376 TVVUJDXOTKHZLJ-CLOONOSVSA-N 398.550 6.576 0 50 GKAA CCc1ccc(-[n+]2c(-c3ccc(-c4ccccc4)cc3)cn3c2CCCCC3)cc1 2385245 MXNKRQCWNWFXQN-UHFFFAOYSA-N 393.554 6.388 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 2860110 YJKGERDQCCGGMS-UHFFFAOYSA-N 388.492 6.004 0 50 GKAA CCc1cccc(CC)c1NC(=O)CSc1cc(C)c2cccc(C)c2n1 2866586 PZCTUFGUTGXNJY-UHFFFAOYSA-N 378.541 5.707 0 50 GKAA CCCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc12 2960692 IHXDGIKBQQPITB-UHFFFAOYSA-N 377.223 5.272 0 50 GKAA Nc1c(-c2ccccc2)cc(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 3075597 QZJOSBQROVIVNH-UHFFFAOYSA-N 397.521 7.937 0 50 GKAA C[C@@H](c1ccco1)N(C(=O)COc1ccc(Cl)cc1Cl)c1ccccn1 4058119 JIWVIXUABSSILF-ZDUSSCGKSA-N 391.254 5.155 0 50 GKAA Cc1ccc(-c2nnc(COc3ccc(-c4cnc5ccccc5n4)cc3)o2)cc1 4842794 CBOFZCKSFQRPOP-UHFFFAOYSA-N 394.434 5.234 0 50 GKAA O=C(Oc1ccccc1)n1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21 13209908 ISVQSVPUDBVFFU-UHFFFAOYSA-N 375.133 5.409 0 50 GKAA in-vitro Cc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=O)c3ccco3)nc2n1 27408426 NMYGPIIGOPMXCK-UHFFFAOYSA-N 399.237 5.152 0 50 GKAA COc1ccc(C(=O)c2cn(CCC[C@@H](C)O)c3ccccc23)c2ccccc12 96024551 BMDREMSYCUDCJJ-QGZVFWFLSA-N 387.479 5.195 0 50 GKAA in-vitro CC(C)c1ccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)cc1 169772005 AWXMPDUKTIKBKX-OAQYLSRUSA-N 395.890 5.184 0 50 GKAA CN1CCC[C@@H](COC(=O)c2cccs2)[C@H]1c1ccc(C(F)(F)F)cc1 252667446 DCXDMCARLIRQIN-WMLDXEAASA-N 383.435 5.007 0 50 GKAA Cc1ccccc1-c1nc(COC(=O)[C@H]2CCC[C@@H]2Cc2ccccc2)c(C)o1 1875343403 HQPAVKGCPKULFQ-IRLDBZIGSA-N 389.495 5.661 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)ccc1Cl 1219034 CPUBFFBWQITRFR-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA Cc1ccc2c(c1)N(C(=O)c1sc3ccccc3c1Cl)C(C)(C)C[C@H]2C 2269689 JCYSFEDCTPZAII-CQSZACIVSA-N 383.944 6.796 0 50 GKAA COc1ccc(C2=NN(c3cccc(F)c3)[C@@H](c3ccc(Cl)cc3)C2)cc1 4372829 XZKVRSONVAZJQA-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA CC(C)(c1ccc(OC#N)cc1)c1cccc(C(C)(C)c2ccc(OC#N)cc2)c1 87492681 QODYBLNVIHQJIW-UHFFFAOYSA-N 396.490 6.058 0 50 GKAA CCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(OCCC)cc3)cc2)CC1 245189318 SQOVWURPHAPWGP-MEMLXQNLSA-N 394.555 7.159 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccccc1 626270 COOVDZCRPGFEGB-UHFFFAOYSA-N 386.476 5.739 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1c(Cl)cc(Cl)cc1Cl 710272 KFUXCMPTANTXQZ-UHFFFAOYSA-N 381.111 6.031 0 50 GKAA Cc1ccc2nc(-c3ccccc3)cc(C(=O)OCC(=O)c3ccccc3)c2c1 990834 ZPYXUAFSAWLMRC-UHFFFAOYSA-N 381.431 5.250 0 50 GKAA CCCc1sc(NC(=O)c2ccc(Cl)cc2)nc1-c1ccc(OC)cc1 1186558 IYEMXPYIZNPWOF-UHFFFAOYSA-N 386.904 5.677 0 50 GKAA CC1=C(O[C@H](C)C(=O)c2ccc(Cl)cc2)C(C)(C)[C@H](c2ccccc2)OC1=O 1438464 ZHEPZPAGKCQMNN-VFNWGFHPSA-N 398.886 5.526 0 50 GKAA O=C(NCCOc1ccccc1F)c1ccccc1SCc1ccc(F)cc1 2944584 PCERKSBIDOORLV-UHFFFAOYSA-N 399.462 5.066 0 50 GKAA CC[C@]1(C)C[C@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1 4027670 RZCWUQPCGKDIRD-JWQCQUIFSA-N 397.559 5.101 0 50 GKAA biogenic Cn1cc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21 4119152 QLVMMKVYYHBENK-FOCLMDBBSA-N 377.447 5.048 0 50 GKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4309597 SVPQGXZTUGEPQE-RXVVDRJESA-N 396.899 5.652 0 50 GKAA CC(=O)N(C)c1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 4524699 VRVFLJHJKZSJNV-UHFFFAOYSA-N 395.462 5.137 0 50 GKAA COc1ccc([C@@H](C)N(C)CCC(c2ccccc2)c2ccccc2)cc1OC 4728951 DQDBEVIQIOCIFE-HXUWFJFHSA-N 389.539 5.919 0 50 GKAA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1 4913461 QSQGCMKTAZNQHY-MRXNPFEDSA-N 396.314 5.137 0 50 GKAA COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(Cc3ccccc3)c2n1 20615590 SCVSWAGLKLKEBU-UHFFFAOYSA-N 397.400 5.482 0 50 GKAA Cc1nn(-c2ccc(Cl)c(Cl)c2)c(NC(=O)c2ccncc2Cl)c1C 170646515 ZCDNQQCDNAANRG-UHFFFAOYSA-N 395.677 5.097 0 50 GKAA O=C(O)c1cc(Br)cc(NC(=O)C2(CC3CCCC3)CCCC2)c1 2325817752 SPIOXHPXSMFASY-UHFFFAOYSA-N 394.309 5.227 0 50 GKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CC[C@@H](C)C2 722322 YBNAPKWABANKJM-CQSZACIVSA-N 392.524 5.627 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)c1sc2cccc(Cl)c2c1Cl 911661 IBCORCGYMFRPPY-UHFFFAOYSA-N 390.213 6.479 0 50 GKAA Cc1cccc(N(Cc2ccccc2Cl)S(=O)(=O)c2ccccc2)c1C 1111135 MQOWOBIUXXFBJM-UHFFFAOYSA-N 385.916 5.352 0 50 GKAA CC(C)c1ccccc1NC(=O)c1ccc(-c2ccc(Br)cc2)o1 1125550 QQUJUGHEDMNUNX-UHFFFAOYSA-N 384.273 6.085 0 50 GKAA Cc1ccc(CCC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)o1 1453229 SWWQBTCJBVTXJR-UHFFFAOYSA-N 395.311 5.513 0 50 GKAA CCCCCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2171132 XXXUALJFAUXZEI-UHFFFAOYSA-N 388.074 5.736 0 50 GKAA CCCCCCc1ccc([C@]2(C)CC(C)(C)N(C(C)=O)c3ccccc32)cc1 2496586 CKPQNSLCGYXEDA-SANMLTNESA-N 377.572 6.651 0 50 GKAA CC(=O)N[C@@H](c1ccccc1)c1c(OC(=O)c2ccccc2)ccc2ccccc12 2941415 YITKCAYDJXOQQT-VWLOTQADSA-N 395.458 5.285 0 50 GKAA O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1cccc(Cl)c1Cl 3069932 QPHDMIZLOLVXTN-UHFFFAOYSA-N 385.461 5.105 0 50 GKAA COc1cccc([C@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)c1OC 4031137 NRPDWDJCSSPFGU-GOSISDBHSA-N 382.460 5.260 0 50 GKAA CCc1ccc2oc(-c3cc(NC(=O)c4ccccc4F)ccc3O)nc2c1 4837933 MNPSZAOUDHZVPM-UHFFFAOYSA-N 376.387 5.154 0 50 GKAA CCCCC(=O)Nc1ccccc1NC(=O)C(c1ccccc1)c1ccccc1 4841803 SHJULUQKVWCZDT-UHFFFAOYSA-N 386.495 5.586 0 50 GKAA COc1ccccc1NC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1 4855761 IEISGZVRDMGGCQ-UHFFFAOYSA-N 396.446 5.353 0 50 GKAA CCc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O 36614396 INNVAFCCUUWNAL-JRFVFWCSSA-N 399.962 5.476 0 50 GKAA Cc1ccccc1[C@@H](N1C=[N+]([C@H](c2ccccc2C)C(C)(C)C)CC1)C(C)(C)C 86012697 MSACBYPQJZSFDT-JWQCQUIFSA-N 391.623 6.534 0 50 GKAA CSc1nc2n(n1)[C@H](c1ccc(Cl)c(Cl)c1)C=C(c1ccccc1)N2 100717298 UXAOVIYHPXGCHQ-INIZCTEOSA-N 389.311 5.363 0 50 GKAA CC(C)(C)Cc1nc2cc(NC(=O)c3cc(F)c4ncccc4c3)ccc2o1 1875289232 ZQOMVXXVOOFCRQ-UHFFFAOYSA-N 377.419 5.356 0 50 GKAA Cc1ccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)cc1 1875339948 DHXZSAXFNKFTRT-HXUWFJFHSA-N 386.539 5.238 0 50 GKAA CN(C(=O)CC12CCC(CC1)C2)[C@H](c1ccccc1)c1ccc(F)cc1Cl 2325817688 LSZSRMHWVMCNMT-AVBDTAHFSA-N 385.910 5.997 0 50 GKAA O=C(OCCCc1ccc(Cl)c(Cl)c1)c1cc2c(cc1O)CCCC2 2325853494 QZFMCHYRYHZFOP-UHFFFAOYSA-N 379.283 5.367 0 50 GKAA Cc1ccc(C(=O)[C@@H](C)Oc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1 993014 RLAATBNAOUKRBH-MRXNPFEDSA-N 393.870 5.551 0 50 GKAA COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC[C@H](C)C4)ncnc32)cc1 1447638 AUUUMGOHCATHKD-SFHVURJKSA-N 398.510 5.332 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 1766986 ANXUJICPEIVTRW-UHFFFAOYSA-N 387.439 5.321 0 50 GKAA C[C@H]1CCc2c(sc3ncnc(S[C@H](C)C(=O)OC4CCCCC4)c23)C1 1778546 BAYPLAAPJSSORH-QWHCGFSZSA-N 390.574 5.173 0 50 GKAA Cc1ccc2nc(Nc3cccc(C(F)(F)F)c3)nc(-c3ccccc3)c2c1 2028460 CMNNMKFXNUSXQF-UHFFFAOYSA-N 379.385 6.368 0 50 GKAA COc1ccccc1/C=C/c1nn2c(-c3ccc(C(C)(C)C)cc3)nnc2s1 4361484 WBYDKUUMUSLAJU-SDNWHVSQSA-N 390.512 5.329 0 50 GKAA CC(C)(C)c1ccc([C@@H](CC(=O)O)NC(=O)c2ccc(Cl)cc2Cl)cc1 4693892 CRCTWPVBMDBCCL-QGZVFWFLSA-N 394.298 5.237 0 50 GKAA CCCOC(=O)c1c(NC(=O)C(F)(F)F)sc(C)c1-c1ccc(C)cc1C 6783432 JMMKIMNUQWIAKS-UHFFFAOYSA-N 399.434 5.408 0 50 GKAA Cc1c([C@@H](C)NCc2ccccc2OC2CCCC2)cnn1-c1ccccc1 12372923 UVAPWNFLZJMHHI-GOSISDBHSA-N 375.516 5.353 0 50 GKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)C1(c2ccccc2)CCCC1 13124688 TVRAEBYFQWZCHE-UHFFFAOYSA-N 398.462 5.651 0 50 GKAA Fc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)c1 20149414 HDEBCFACFHJUJF-CQSZACIVSA-N 389.396 5.013 0 50 GKAA Cc1ccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc4ncccc34)C2)cc1 20996271 DARQBUSRZOOLPP-OAQYLSRUSA-N 382.511 5.313 0 50 GKAA CCc1ccc(-c2ccc(C(=O)Nc3ccccc3CN(CC)C(C)=O)o2)cc1 170643197 JVMPAWVJIFHKOI-UHFFFAOYSA-N 390.483 5.130 0 50 GKAA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)[C@@H]1O 245240042 NYSCCTYGRPAGRC-DSLYNFQQSA-N 382.592 5.690 0 50 GKAA CCCCN(Cc1sccc1C)C(=O)c1cccc(-c2cn(C)nc2C)c1 299782784 UBIOLAKIQKUUTE-UHFFFAOYSA-N 381.545 5.208 0 50 GKAA Cc1ccc(NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)cc1C(F)(F)F 328592434 IDYJWTNWDMJDCU-UHFFFAOYSA-N 397.303 5.254 0 50 GKAA CCC[C@H](OC(=O)c1nn(-c2cccc(C(C)C)c2)cc1O)c1ccccc1 1875343488 KVTKKIVOTSTQOF-NRFANRHFSA-N 378.472 5.400 0 50 GKAA CCCCOc1ccc(-c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)c(F)c1F 2088617643 QIMSNOAKQMKZHZ-WGSAOQKQSA-N 386.526 7.885 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(C(C)C)cc3)c3ccccc3n2)s1 996209 RJLQIADGPLXVMX-UHFFFAOYSA-N 386.520 6.647 0 50 GKAA Cc1ccc(COC(=O)c2[nH]c3c(c2C)C(=O)C[C@@H](c2ccc(F)cc2)C3)cc1 1071191 AGROIRNDJVMTNL-SFHVURJKSA-N 391.442 5.040 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1121325 MOXKDUKFWMTEMO-UHFFFAOYSA-N 392.204 5.808 0 50 GKAA O=C(Oc1cccc2cccnc12)c1cn(-c2ccccc2)nc1-c1ccccc1 1157604 UEORRJHSGMOQOJ-UHFFFAOYSA-N 391.430 5.307 0 50 GKAA CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1218218 ANRJFPYXMRBERK-UHFFFAOYSA-N 377.284 5.375 0 50 GKAA c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1 2386778 KUBONGDXTUOOLM-UHFFFAOYSA-N 381.545 5.163 0 50 GKAA biogenic,in-vitro CCc1cc2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2cc1OC(C)=O 2568415 ZCTZOWLKGZBSPI-UHFFFAOYSA-N 392.329 5.092 0 50 GKAA biogenic CC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1 2883218 HDWAVTNAYCCUCZ-UHFFFAOYSA-N 392.842 5.047 0 50 GKAA COc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1Cl 4542150 RFCXZZQXUSVZLI-UHFFFAOYSA-N 395.069 5.326 0 50 GKAA CC[C@@H](NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12)c1ccccc1 5048378 HSKDTZOGAJMLCN-JOCHJYFZSA-N 396.490 5.792 0 50 GKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCCC[C@H]1c1ccccn1 11937035 MKRQLSVNPDLXFT-QFIPXVFZSA-N 397.478 5.181 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCC(OCc2ccccc2)CC1 12299260 PXDHPKUOVGPVRC-UHFFFAOYSA-N 396.918 5.485 0 50 GKAA Cc1ccc(C)c(N2CCN(Cc3cccc(OCc4ccccc4)c3)CC2)c1 55292063 XHGLBMCYPDKEHP-UHFFFAOYSA-N 386.539 5.205 0 50 GKAA OC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@H]4CCC2)CCCC1 57381104 UTSUYWZQSWIKHP-DEOSSOPVSA-N 386.539 5.296 0 50 GKAA biogenic CCCC(CCC)CC(=O)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12 1875341244 MGYBDIRNIQHSSN-UHFFFAOYSA-N 394.490 6.711 0 50 GKAA Cc1cc(C)c2c(C)c(C(=O)NCc3ccc(Oc4ccccc4)cc3)oc2c1 2050024902 HDFKTEMSHJJTJG-UHFFFAOYSA-N 385.463 6.080 0 50 GKAA Cc1ccc(NC(=O)N[C@@H](C)CC(C)C)cc1NC(=O)N[C@H](C)CC(C)C 640955 PUUVKKSHOHVANY-DLBZAZTESA-N 376.545 5.107 0 50 GKAA Cc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1 848390 GVZPARQWVHCVTN-UHFFFAOYSA-N 376.403 5.313 0 50 GKAA COc1cccc(C(=O)Nc2ccc(Oc3cc(C)ccc3C(C)C)cc2)c1 991711 HJJROJGXYASCBE-UHFFFAOYSA-N 375.468 6.172 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)CSCC(=O)Nc1ccc2ccccc2c1 1028404 LRGIJUJHRQEZLI-UHFFFAOYSA-N 398.915 5.112 0 50 GKAA CCOc1ccccc1[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)Nc2ncnn21 1131531 YOHOXIAXOLRZCY-IRXDYDNUSA-N 389.286 5.130 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OCC 1132927 MJFKWLKTCURTCE-UHFFFAOYSA-N 377.440 5.529 0 50 GKAA CCCn1c2ccccc2c2nnc(SCc3c(F)cccc3Cl)nc21 1424503 AFWXJPPPRXOZQM-UHFFFAOYSA-N 386.883 5.474 0 50 GKAA O=c1c(-c2ccccc2Cl)coc2cc(OCCc3ccccc3)ccc12 1770839 UKDGUQKCBBHSBO-UHFFFAOYSA-N 376.839 5.735 0 50 GKAA CCn1c(SCc2c(Cl)cccc2Cl)nc2sc(C)c(C)c2c1=O 2522900 ANNMGJFJEVQTQX-UHFFFAOYSA-N 399.368 5.694 0 50 GKAA O=C(O)/C=C/c1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 2583036 MULOIKZCIBVDEJ-SDNWHVSQSA-N 385.419 5.145 0 50 GKAA COc1ccc(-c2nnc(SC(F)F)n2-c2ccc(F)c(Cl)c2)cc1 2841641 ALAYEAFENXFQBD-UHFFFAOYSA-N 385.798 5.050 0 50 GKAA CCSc1nnc2c(n1)O[C@H](c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2 2977338 IXWOHKREEDJDKZ-LJQANCHMSA-N 392.528 5.451 0 50 GKAA CCOc1ccc(C(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1 3655410 JLVMMBUQWNWFSM-UHFFFAOYSA-N 385.419 5.315 0 50 GKAA O=C(Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl)c1cccnc1 4487763 CMDGWTDTZLJAAL-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA Cc1c(Cl)cccc1NC(=O)CCCCC(=O)Nc1cccc(Cl)c1C 4542673 GROAXFNJDXAKDX-UHFFFAOYSA-N 393.314 5.748 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1cccc(F)c1)O2 6048351 HWULAMYDBFJQKH-UPVQGACJSA-N 388.442 5.467 0 50 GKAA CCn1cc(-c2cc(C(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)c(C)n1 20602822 OCSIEDFIVGTQIQ-UHFFFAOYSA-N 395.457 5.226 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C(C)C)nn(-c4ccc(F)cc4)c3n2)cc1 20603624 RMVUAFCQWSJAFP-UHFFFAOYSA-N 395.428 6.596 0 50 GKAA C[C@H](c1ccco1)N(C(=O)COc1ccc(Cl)cc1Cl)c1ccccn1 37868914 JIWVIXUABSSILF-CYBMUJFWSA-N 391.254 5.155 0 50 GKAA O[C@@H](CN1CCCCC1)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 96026469 KGOKBAVFMJKAAD-QFIPXVFZSA-N 381.907 5.151 0 50 GKAA O=C(Nc1cccc(-c2csc(-c3ccccc3Cl)n2)c1)c1ccco1 170537767 SYQNJLYEJVSLIU-UHFFFAOYSA-N 380.856 5.976 0 50 GKAA Fc1cccc(-c2nc3n(n2)[C@H](C(Cl)(Cl)Cl)Nc2ccccc2-3)c1 225402936 WWNSDRAUEDJZBY-OAHLLOKOSA-N 383.641 5.046 0 50 GKAA CC[C@@H](C)C(=O)Nc1cccc(C(=O)N(Cc2ccco2)Cc2cccs2)c1 822559371 XAYIPSQJEOGYMP-MRXNPFEDSA-N 396.512 5.168 0 50 GKAA O=C(NC1CCCCC1)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 1113648 OBDUVYVMUNWMNA-UHFFFAOYSA-N 390.527 5.200 0 50 GKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc(C)c(Cl)c4)nc3c2)c1 1166488 YKPVWHRBBBBOTE-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)nc2c1 1186343 HXAZMUWPLLKDPC-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA COc1cc(C=O)cc(Br)c1OCc1ccc(Cl)cc1Cl 1206968 LZHPBGNCZCKAKH-UHFFFAOYSA-N 390.060 5.156 0 50 GKAA COc1ccc(C(=O)c2cc3c(C)c(OC(C)=O)c4ccccc4c3s2)cc1 1225249 JFLOXIATQQVTNF-UHFFFAOYSA-N 390.460 5.528 0 50 GKAA O=c1cc(-c2ccccc2)c2ccc(OCc3c(F)cccc3Cl)cc2o1 1893471 HZHGCYKRYZHUDE-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3c(C)cccc3C)c2C)cc1 2081697 ZKIVYIDPPWKHIJ-UHFFFAOYSA-N 380.491 6.388 0 50 GKAA CCCOc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)cc1 2088309 HMVSYCCEFSEEIA-UHFFFAOYSA-N 388.511 5.707 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 2333223 HTJCKQBLIXHLTJ-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA O=C(Nc1nc2ccccc2s1)c1ccc(-c2cc(Cl)ccc2Cl)o1 2965053 YMEAWPIUFJRHPT-UHFFFAOYSA-N 389.263 6.115 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(CCCC)cc2)cc1 2983758 LHEOUTWZEAZTHD-UHFFFAOYSA-N 384.545 5.335 0 50 GKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1 2990702 QQQFJZCAPVUTSL-HXUWFJFHSA-N 385.246 5.774 0 50 GKAA CCCc1sc(NC(=O)c2cccs2)nc1-c1ccc(OC)c(OC)c1 5101176 JSGLFQFXQICLQP-UHFFFAOYSA-N 388.514 5.094 0 50 GKAA CCn1c(CC23CC4CC(CC(C4)C2)C3)nnc1SCc1ccc(F)cc1 17078746 AVGVFEKQALODCG-UHFFFAOYSA-N 385.552 5.488 0 50 GKAA CCn1c(CCC2CCCCC2)nnc1SCc1ccc(Cl)c(Cl)c1 17081441 NREPKDZATQKIPJ-UHFFFAOYSA-N 398.403 6.410 0 50 GKAA CCCC[C@@H](c1cccnc1)N(C)C(=O)Nc1ccc2c(c1)ncn2CCC 96180932 KBOCFMYHSUIXTO-FQEVSTJZSA-N 379.508 5.237 0 50 GKAA CN(CC(F)F)C(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2 225541746 WLDHRPJZJLFTSW-OWBHPGMISA-N 382.410 5.042 0 50 GKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)[C@@H]5CC[C@@]43C)[C@H]2C1 254513207 FEQYNZQKANKVBR-DDCKMBOASA-N 382.632 7.351 0 50 GKAA Cc1cc(OCc2ccccc2)nc(-c2ncc(C(F)(F)F)cc2Cl)n1 263640118 YGKPESHTGFUPEM-UHFFFAOYSA-N 379.769 5.098 0 50 GKAA Cc1cccc(CN(CCO)C(=S)Nc2c(C(C)C)cccc2C(C)C)c1 2325741682 OJUPSFAZQRQDBW-UHFFFAOYSA-N 384.589 5.433 0 50 GKAA COC(=O)c1cc(C(C)C)sc1NC(=O)Cc1c(Cl)cccc1Cl 648303 NLUIQGCVJGELAV-UHFFFAOYSA-N 386.300 5.146 0 50 GKAA Cc1ccc(C(=O)N2c3c(C)cccc3[C@@H](Nc3ccccc3C)C[C@H]2C)cc1 2250464 WJZMGOCXNWRIDY-YKSBVNFPSA-N 384.523 6.204 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)s1 2733944 JFKSKSKYRQUJOY-UHFFFAOYSA-N 387.430 6.039 0 50 GKAA O=C(Cc1ccc(-c2ccccc2)cc1)NC(c1ccccc1)c1ccccc1 2861495 RILPIDFJGWAFFY-UHFFFAOYSA-N 377.487 5.802 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(Cl)cc1)Nc1ccccc1-2 2918408 XQQMJJXYDKSXJP-SFHVURJKSA-N 398.919 5.587 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)cc1 20605375 IEYYJOQJEUJFAD-UHFFFAOYSA-N 385.364 5.808 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]21C 71775184 ALAMGHJSLWPZHS-ZUQCHCKRSA-N 382.676 8.440 0 50 GKAA CCCCN1[C@H]2CC[C@@H]1C[C@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2 100765939 HZEVDVGPBUFIAW-JKHIJQBDSA-N 385.498 5.866 0 50 GKAA in-vitro CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H]5C[C@]4(C=NO5)[C@H]3CC[C@@]21C 118915747 HDHGWPLBZGZAAW-ZIGALQMKSA-N 399.663 7.472 0 50 GKAA Fc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3cccs3)C2)cc1 225780961 HBPLPRJDVZDLRM-GOSISDBHSA-N 381.501 5.435 0 50 GKAA Cc1sc(C(=O)Nc2cc3c(cc2F)CCC(=O)N3)cc1-c1ccc(F)cc1 252572431 ZHWVOGGZNCLSPK-UHFFFAOYSA-N 398.434 5.139 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](OC(=O)c5cccnc5)CC[C@@]43C)[C@H]1CCC2=O 252694434 KNXPPCLGHUVEJL-JHGMGJGUSA-N 393.527 5.139 0 50 GKAA biogenic COC(=O)c1cc(-c2ccc(F)cc2)nc(-c2ccc(Br)cc2)c1 328579073 NKQNXMNZCVKVMI-UHFFFAOYSA-N 386.220 5.104 0 50 GKAA Cc1ccc(-c2noc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)n2)cc1 2325852388 CQALQQJRBBXQDI-UHFFFAOYSA-N 398.418 5.230 0 50 GKAA Cc1ccccc1-c1ccc(Cl)c(C(=O)NOCCOc2ccccc2)c1 2325866468 MEQDLBGQJWFNND-UHFFFAOYSA-N 381.859 5.056 0 50 GKAA O=C(Nc1ccccc1Cl)c1ccc(COc2ccc3c(c2)CCC3)cc1 649033 ZINJKFXCVSVFEX-UHFFFAOYSA-N 377.871 5.660 0 50 GKAA Nc1c(-c2nc(-c3ccccc3)cs2)c2ccccn2c1C(=O)c1ccccc1 708413 ODHNOPZGZPBZBN-UHFFFAOYSA-N 395.487 5.543 0 50 GKAA COc1ccc(CC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)cc1 903115 FXAZPHIXCUXOKU-UHFFFAOYSA-N 388.492 5.077 0 50 GKAA C[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)Nc2ccccc2)C1 970527 AUULJQQRPDHBAN-ZDUSSCGKSA-N 396.537 5.439 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Br)cc2C)c1 1158915 CDJMSTRBRSSNFS-UHFFFAOYSA-N 376.294 5.207 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(Cl)cc4)cc3)nc2c1 1169870 JPMNRFKLXLMQCB-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4cc5ccccc5o4)ccc3O)oc2cc1C 1208204 ZFEQYVHBMLFYSZ-UHFFFAOYSA-N 398.418 5.816 0 50 GKAA FC(F)(F)c1ccccc1NC(=S)Nc1ccc(Oc2ccccc2)cc1 2858301 YQFOVZJPOXJUBW-UHFFFAOYSA-N 388.414 6.307 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 2953873 NMNXDWNWYDXZMY-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA C[C@@H](Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)C(=O)OC1CCCCC1 4425346 LYCDBLVQPQEZCQ-MRXNPFEDSA-N 392.451 5.103 0 50 GKAA Cc1cc(C)cc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)c1 6963237 SIEJVYBEBONUCW-UHFFFAOYSA-N 384.936 5.319 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C)s1 169811531 GOFOMJMAFIFSDO-UHFFFAOYSA-N 387.221 6.113 0 50 GKAA COc1ccc([C@@H]2CCCCCN2C(=O)Nc2c(C)cccc2C(C)C)cc1 170620631 CKIBINFRWKCEMV-QFIPXVFZSA-N 380.532 6.276 0 50 GKAA CC1=C[C@@]2(C)C(=O)O[C@H](C)[C@@H]2[C@@H](C(=O)N(c2ccccc2)c2ccccc2)[C@@H]1C 1384883040 YAZULVZJEVCYLT-PBMSBOGISA-N 389.495 5.131 0 50 GKAA CCn1c2ccccc2c2cc(CN(C)C(=O)NC3(C(F)(F)F)CC3)ccc21 1875329525 AZCSDXZPIFLHTE-UHFFFAOYSA-N 389.421 5.051 0 50 GKAA O=C(NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2)c1cc2ccccc2o1 1101681 VJLCMSJYMCWZBK-UHFFFAOYSA-N 384.460 5.131 0 50 GKAA COc1ccccc1[C@H](CC(=O)Nc1nccs1)c1ccc(OC(C)C)cc1 1121066 RORGMWIACRVCRG-LJQANCHMSA-N 396.512 5.100 0 50 GKAA FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2[C@H]2C[C@@H]2c2ccccc2)c1 1311552 ZYUXKGDCCODIMB-OLZOCXBDSA-N 395.837 5.499 0 50 GKAA COc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NN1c1ccc(Cl)cc1 5008098 HYORQRHOIGHIET-OAQYLSRUSA-N 380.850 5.843 0 50 GKAA CCCN(Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C[C@@H]1CCCO1 12471663 WINAOSPMDROWPX-KRWDZBQOSA-N 382.426 5.060 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4C)CC3)ccc21 19781667 CXGGJWPTSKYBDB-UHFFFAOYSA-N 397.566 5.441 0 50 GKAA C[S@@](=O)Cc1ccc(Cl)c(NCc2ncc(-c3cccc(Cl)c3)o2)c1 117332120 LOXKBBOGNCFVIO-VWLOTQADSA-N 395.311 5.139 0 50 GKAA O=C(Nc1c(F)cc(F)cc1-c1ccccc1)c1ccn(-c2ccc(F)cc2)n1 124440931 SJYPXEQKOUCOPE-UHFFFAOYSA-N 393.368 5.209 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1cccc(OC)c1 949307 RHDHVIKIGXNSEU-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCCCC2 1081673 XCAXDQRYTMFPRM-UHFFFAOYSA-N 377.893 5.099 0 50 GKAA COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 1530598 BFPSDSIWYFKGBC-UHFFFAOYSA-N 380.871 5.868 0 50 GKAA aggregator,biogenic,world O=C(CSCc1ccc(Br)cc1)Nc1ccc(F)c(Cl)c1 2873844 LLRBYTRESIRWCR-UHFFFAOYSA-N 388.689 5.114 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1F)Nc1ccccc1-2 2912335 VBWMBEMVVMBQQE-SFHVURJKSA-N 382.464 5.073 0 50 GKAA Cc1ccc(SCCNC(=O)c2ccc(CSc3ccccc3)cc2)cc1 2986893 GPRBXGBLJBVXPY-UHFFFAOYSA-N 393.577 5.809 0 50 GKAA O[C@](c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 4566068 UKINYWKVNYJUIK-GDLZYMKVSA-N 386.494 6.791 0 50 GKAA Fc1ccc(C2=NN(c3cccc(Br)c3)[C@H](c3ccccc3)C2)cc1 4948391 GHZYPRMCACKRQH-NRFANRHFSA-N 395.275 5.944 0 50 GKAA COc1ccc(OC2CCN(Cc3nc(-c4cccc(C)c4)oc3C)CC2)cc1 11700528 GYPBYKDWAYVLJY-UHFFFAOYSA-N 392.499 5.010 0 50 GKAA S=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)c(Cl)c1 17076897 MZQPZEOFXOVXMH-UHFFFAOYSA-N 376.106 5.565 0 50 GKAA CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCC(=O)C(C)(C)C)C(C)(C)CCC1 35653303 XLPLFRLIWKRQFT-XUJYDZMUSA-N 398.587 6.676 0 50 GKAA Cc1ccccc1[C@H]1CCCN1C(=O)Nc1ccc(Br)cc1F 36620466 UHVQTBKVKBNUTQ-QGZVFWFLSA-N 377.257 5.266 0 50 GKAA FC(F)(F)c1cccc(Oc2ncccc2CNc2ncccc2Cl)c1 67472622 OBFYQNWOKVFJGQ-UHFFFAOYSA-N 379.769 5.553 0 50 GKAA CCc1cccc(Oc2ccc(NC(=O)Nc3c(C)noc3C3CC3)cn2)c1 137121510 RHQUJDHHUUGVDP-UHFFFAOYSA-N 378.432 5.254 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cc(C)ccn1 169745205 SHMPGQWVDZTZBX-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA O=c1[nH]c2c(s1)[C@H](c1ccc(C(F)(F)F)cc1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 245229111 NOUAOHKFTLZQIJ-IKOPJOCTSA-N 383.460 5.108 0 50 GKAA CC(C)[C@@H](Sc1ccccc1)C(=O)N1CC(C)(C)[C@H]1c1nccn1CC1CC1 2325828724 PJINDUGYIBMYMP-WOJBJXKFSA-N 397.588 5.020 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 634575 FEINQNJEPKTXAZ-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA C[C@H](Sc1ncnc2sc3c(c12)CC[C@@H](C)C3)C(=O)OCc1ccccc1 645422 BYLHQTYICVHVFS-KGLIPLIRSA-N 398.553 5.040 0 50 GKAA CC1(C)Cc2ccccc2C(c2sc3nc4c(cc3c2N)CCCCC4)=N1 719816 PGZSPHGFVINIEK-UHFFFAOYSA-N 375.541 5.320 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccccc1 793649 PBBPYRHQSWWHPD-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1OC 849017 OGBAQTYCGCPVBH-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA C[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)Nc2ccccc2)C1 970528 AUULJQQRPDHBAN-CYBMUJFWSA-N 396.537 5.439 0 50 GKAA O=C1C[C@H](c2ccccc2Cl)Cc2c1cnn2-c1nc2ccccc2s1 1132603 XLBRLXMENWKZMQ-GFCCVEGCSA-N 379.872 5.048 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)c1 1157757 VENXURYNBWAKJZ-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA Cc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 1195860 ZKANFNLNMBEIAC-UHFFFAOYSA-N 375.859 5.299 0 50 GKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 2079396 MXQSZOUMOJFZKG-UHFFFAOYSA-N 381.475 6.553 0 50 GKAA Cc1ccc2c(c1)-c1c(sn(-c3cccc4ccccc34)c1=S)C(C)(C)N2 2217339 LXYWEIHSRMEBEY-UHFFFAOYSA-N 388.561 7.058 0 50 GKAA Cc1nc(-c2ccc(NS(=O)(=O)c3cccc4ccccc34)cc2)cs1 2647500 VPHNFKMMPIMCHV-UHFFFAOYSA-N 380.494 5.073 0 50 GKAA CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)O)C1 2985480 ATTHJAOCLHVNJL-NSHDSACASA-N 391.920 5.503 0 50 GKAA COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C)c2)cc1 4865733 YFXRMBAPPRNXKX-UHFFFAOYSA-N 383.451 5.109 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(Cl)c2)C1 5916784 LWEYWTWFOFRAHD-GFCCVEGCSA-N 376.953 5.777 0 50 GKAA CCC1(CC)O[C@H]2c3cc(Cl)cc(Cl)c3O[C@H](C)N2c2ccccc21 6659349 VSEHTMHFOZBZBG-BLVKFPJESA-N 378.299 6.283 0 50 GKAA CN(Cc1cccc(C(F)(F)F)c1)Cc1nc(-c2ccc(Cl)cc2)no1 55342991 BXFBUKCIMCEUSP-UHFFFAOYSA-N 381.785 5.041 0 50 GKAA O=C(O[C@@]12CC[C@@H](C1)[C@@H]1CC[C@@H]3CC[C@@H]2[C@@H]13)c1ccc(Br)cc1 257357745 PRAMQQSVETYUPR-DYTZVHFPSA-N 375.306 5.211 0 50 GKAA CCC(CC)(C(=O)N1CCCc2occc2C1)c1ccc(Cl)c(Cl)c1 2325825066 BVGKFNQSIQUGEA-UHFFFAOYSA-N 380.315 5.619 0 50 GKAA CCCCCN(CCCCC)C[C@H](O)c1cc2c(c3ccccc13)CCCC2 1718638 HEXZNDLJTGDXON-SANMLTNESA-N 381.604 6.434 0 50 GKAA Cn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1Cl 2446941 UAIVHXGHYZXTEB-UHFFFAOYSA-N 384.719 5.735 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)NCCSc3ccccc3)cc2)cc1 3612333 CHAQRQUMJDYZEH-UHFFFAOYSA-N 393.577 5.809 0 50 GKAA Cc1c(C(c2ccccn2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C 4998391 CLMMZEVCTSRATG-UHFFFAOYSA-N 379.507 5.862 0 50 GKAA Fc1cccc(Cl)c1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 25781913 VHRFZXJWYYNVMM-SIKLNZKXSA-N 378.834 5.721 0 50 GKAA CCN(Cc1ccccc1)C1CCN(Cc2ccccc2C(F)(F)F)CC1 54991932 WFUFWYSHMPCTJL-UHFFFAOYSA-N 376.466 5.192 0 50 GKAA O=C(Oc1cccc2cccnc12)c1cn(Cc2ccc(F)cc2)c2ccccc12 96024585 ROHVURVXAOMRJY-UHFFFAOYSA-N 396.421 5.596 0 50 GKAA in-vitro O=C(Nc1nc(-c2ccccc2)ns1)c1cc(-c2ccccn2)ccc1Cl 165598303 SDRCMCYJUMHGPE-UHFFFAOYSA-N 392.871 5.173 0 50 GKAA CC(C)c1sc(Cl)nc1C(=O)N1CCCC[C@@H]1c1nc2ccccc2[nH]1 253413216 UDPZDYZLCRCSAE-CQSZACIVSA-N 388.924 5.164 0 50 GKAA CO[C@@H]1Cc2ccc(NC(=O)N3Cc4ccccc4C[C@@H]3c3ccccc3)cc2C1 752924397 AIXLWCFBHBVHOB-JWQCQUIFSA-N 398.506 5.132 0 50 GKAA Cc1cc(C)c(C(=O)c2ccc(C(=O)Nc3ccc(N(C)C)cc3)cc2)c(C)c1 753110 JRSQEYUNGBYEOR-UHFFFAOYSA-N 386.495 5.161 0 50 GKAA O=C(Nc1ccccc1Cl)c1cn(-c2ccccc2)nc1-c1cccs1 1110028 LQWHQHZTDKVPQA-UHFFFAOYSA-N 379.872 5.507 0 50 GKAA COc1cc(NC(=S)Nc2ccccc2Sc2ccccc2)cc(OC)c1 1121371 FDTMREJSFLZQKA-UHFFFAOYSA-N 396.537 5.664 0 50 GKAA COc1ccc2cc(Br)ccc2c1CC(=O)Nc1ccc(C)cc1 1136899 CNTVCRPKFZGYMU-UHFFFAOYSA-N 384.273 5.101 0 50 GKAA Cc1ccc(-c2csc(-c3nc(-c4ccc(C)cc4C)cs3)n2)c(C)c1 1898863 NZSWJUYZQXNAGO-UHFFFAOYSA-N 376.550 6.834 0 50 GKAA CCOc1ccc2nc(SCC(=O)Nc3ccc4ccccc4c3)sc2c1 2305770 XYFQEVMAEVADJK-UHFFFAOYSA-N 394.521 5.579 0 50 GKAA Cc1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1Cl 2415694 UNZODQBNLPSCAA-UHFFFAOYSA-N 381.888 5.610 0 50 GKAA S=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccc(Cl)c1Cl 2851898 MPMBJPBUNSNXIB-UHFFFAOYSA-N 389.307 6.595 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2cccc(F)c2)cc1OC 5073963 JMFXEZJLWLEQDC-OAQYLSRUSA-N 394.421 5.338 0 50 GKAA Cc1ccc(C2=CSC3=NNC(c4ccc(OC(F)F)cc4)=CN23)c(C)c1 5681557 HGQHFUSAHSPQRD-UHFFFAOYSA-N 385.439 5.125 0 50 GKAA O=Cc1ccc(Sc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)o1 6700665 FZEJFNTUCAPSNJ-UHFFFAOYSA-N 384.766 5.373 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN(CC1CC1)C[C@H]1CCCO1 12703836 UXQPNCNRUDPADQ-JOCHJYFZSA-N 376.500 5.194 0 50 GKAA Cc1ccc(Cn2c(COc3ccc4ccccc4c3)nc3ccccc32)cc1 13648447 QXQGBNVXEWMJHI-UHFFFAOYSA-N 378.475 6.125 0 50 GKAA O=c1c(-c2cccc3ccsc23)cc2c(n1CC1CC1)CCN(C1CCC1)C2 14745653 CGOIZTZXNZGZMB-UHFFFAOYSA-N 390.552 5.051 0 50 GKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20603225 DDWAPMAZJQZNDO-UHFFFAOYSA-N 387.792 6.126 0 50 GKAA Oc1ccc(C(=C(c2ccc(O)cc2)c2ccc(O)cc2)c2ccc(O)cc2)cc1 113047150 QQUZHNPGWNIYMK-UHFFFAOYSA-N 396.442 5.516 0 50 GKAA CCO[C@H]1C[C@H](NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)C1(CC)CC 1875343038 OBRFFOOXFPIRDH-QDGNXHRCSA-N 375.597 5.473 0 50 GKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3cccc(F)c3)cc12 623914 PBDSQBCKVSZWJL-UHFFFAOYSA-N 393.208 5.008 0 50 GKAA CC(C)(C)c1ccc(OCc2ccc(C(=O)OCC(F)(F)C(F)F)o2)cc1 654812 VYFOMZDYTPRZIB-UHFFFAOYSA-N 388.357 5.213 0 50 GKAA COc1ccc(Br)cc1C(=O)Nc1ccccc1-c1ccccc1 1124828 XWVSXGWHZOIQKB-UHFFFAOYSA-N 382.257 5.377 0 50 GKAA CC(C)N(c1ccccc1)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1 2582387 UFHWAMNVXINXNC-UHFFFAOYSA-N 389.524 5.360 0 50 GKAA CCOC(=O)c1c(NC(=O)c2c(Cl)cccc2Cl)sc2c1CCCC2 2922285 HHVMYDLLJHKGHP-UHFFFAOYSA-N 398.311 5.363 0 50 GKAA Cc1ccc(N[C@@H]2C[C@@H](C)N(C(=O)c3ccccc3C)c3c(C)cccc32)cc1 2992426 WKQCNSAZNDTQPH-HYBUGGRVSA-N 384.523 6.204 0 50 GKAA Cc1ccc(Cl)cc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 13330884 SBVNDRPJVMAAQQ-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)C[C@@H](c1ccccc1)CC2=O 253495672 NEKASRPRKJDKRO-CQSZACIVSA-N 388.854 5.643 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C=CCC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 253623584 MVUKDQDMGIMFPT-SPQBDHHPSA-N 379.632 6.460 0 50 GKAA Cc1noc(C2CC2)c1C(=O)Nc1ccc(-c2csc(C(F)(F)F)n2)cc1 794128073 XRMLUGXMAYQNRL-UHFFFAOYSA-N 393.390 5.255 0 50 GKAA COc1ccc2sc(C(=O)N[C@H]3C[C@H](c4cccc(Cl)c4)C3)c(C)c2c1 1875301386 HQBHJKKPYIJUCD-KOMQPUFPSA-N 385.916 5.548 0 50 GKAA Clc1ccc([C@@H](Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 608101 QXHHHPZILQDDPS-OAHLLOKOSA-N 387.719 5.863 0 50 GKAA biogenic,fda O=C(COc1cccc2ccccc12)Nc1ccc(Cl)cc1C(F)(F)F 1125633 ITMBHPVCOUOBRP-UHFFFAOYSA-N 379.765 5.530 0 50 GKAA COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2Cl)c(O)c1OC 1155647 NRSYVMZHFRLKEB-UHFFFAOYSA-N 398.768 5.139 0 50 GKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2C)cc1 1178756 ZNKIZTIUOHXQBK-CYBMUJFWSA-N 376.294 5.289 0 50 GKAA COc1ccc2oc(=O)c(-c3csc(Nc4ccc(Cl)cc4)n3)cc2c1 1299387 RVZODIUPKBTQOU-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)c1 2985826 WVBNQTDWDGXGJG-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCc2ccccc2C1 5048642 WJUWPSGPLNSQFI-UHFFFAOYSA-N 399.881 5.149 0 50 GKAA Cc1cc(Oc2c(C(F)(F)F)oc3cc(O)ccc3c2=O)cc(C)c1Cl 5488827 RGUMCBUBLAPRJJ-UHFFFAOYSA-N 384.737 5.580 0 50 GKAA Clc1cc(Br)ccc1-c1ccc(CNCc2cccnc2)o1 6716003 XREVQHPNAANSNJ-UHFFFAOYSA-N 377.669 5.047 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 17080920 YPLWNDINLJDDNC-UHFFFAOYSA-N 395.677 5.536 0 50 GKAA COc1ccccc1/C=C/CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 20203406 DMXOWLFPTBDTDC-QQOLHMHLSA-N 395.506 5.232 0 50 GKAA COc1ccccc1-c1cc(C(F)F)c2c(C)nn(-c3ccc(F)cc3)c2n1 20615494 TUEOHXKYKAKYQZ-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA CC[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 60272718 VMOPXFUKKSSVEI-YCHUFXCASA-N 396.703 8.952 0 50 GKAA C[C@@H]1[C@@H](N[C@@H]2c3ccccc3C(=O)N2[C@H](C)CCc2ccccc2)CCC[C@H]1C 248051507 BCZVUJXTCZOTIK-FIJNGQIUSA-N 390.571 5.577 0 50 GKAA COc1cccc([C@H]2CCN2C(=O)c2cccc(-c3nc(C)c(C)s3)c2)c1 299760517 VHQNRNCWCKSQQK-HXUWFJFHSA-N 378.497 5.023 0 50 GKAA CC(C)Oc1ccc(CCC(=O)N[C@H]2CCCc3c2[nH]c2ccccc32)cc1 409414574 MWCWDWOMNGLMBW-QFIPXVFZSA-N 376.500 5.082 0 50 GKAA CO[C@@H]1Cc2ccc(NC(=O)N3Cc4ccccc4C[C@H]3c3ccccc3)cc2C1 752924399 AIXLWCFBHBVHOB-RPBOFIJWSA-N 398.506 5.132 0 50 GKAA CCOc1ccc2c(=O)c(Oc3ccc(CC)cc3)c(C(F)(F)F)oc2c1 956070 SLTCBMZEMGQVLE-UHFFFAOYSA-N 378.346 5.565 0 50 GKAA C[C@H](Oc1ccc(Br)cc1)C(=O)N(Cc1ccccc1)C(C)(C)C 1115859 WYVKSYJOMOKNPC-HNNXBMFYSA-N 390.321 5.044 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1217892 IZGWVWWVWSKFQP-UHFFFAOYSA-N 377.284 5.050 0 50 GKAA Cc1cccc(OCCOc2ccc(C(=O)Nc3cccc(Cl)c3C)cc2)c1 1791552 MKHGNDPPYJWNIV-UHFFFAOYSA-N 395.886 5.667 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccc(C(C)(C)C)cc3)c2C(=O)O)cc1 2060181 HPJIZPQYDGHICF-UHFFFAOYSA-N 393.508 5.972 0 50 GKAA CCC[C@H](C)COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2171052 KVULUIJCSNOETL-LURJTMIESA-N 388.074 5.591 0 50 GKAA C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1-c1ccccc1 2849708 ZVLDPALHLVAIEI-OAHLLOKOSA-N 396.284 5.522 0 50 GKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2)c1 2867683 JLFBJGVCTHLZTI-UHFFFAOYSA-N 396.446 5.469 0 50 GKAA COc1ccc(/C=C/C(=O)NCCSCc2ccc(Cl)cc2Cl)cc1 2989217 UGDFVAVLNDKEOG-RUDMXATFSA-N 396.339 5.065 0 50 GKAA CCCCCC[C@@H]1C[C@@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 4190328 LELSJHVJXZQDIX-VLIAUNLRSA-N 392.952 6.289 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O 8681791 JKUDIEXTAYKJNX-DOFZRALJSA-N 389.580 6.113 0 50 GKAA in-vitro Cc1ccc2nc(OCc3cccc(F)c3)c(CN[C@@H](C)c3ccco3)cc2c1 12726683 YMBUWBQYLJEQKJ-KRWDZBQOSA-N 390.458 5.705 0 50 GKAA CCCCC[C@@H](C)NC(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC 17079788 HMYBLVPIEYHWDC-CQSZACIVSA-N 390.574 5.457 0 50 GKAA CC(=O)Nc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1 22078036 IGOFIECCQRWMJN-DEOSSOPVSA-N 387.527 5.191 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)c3c(n2)-c2cc(Cl)ccc2OC3)cc1 71785264 AUUHSRWSFMWNIF-UHFFFAOYSA-N 399.877 6.637 0 50 GKAA CCCC[Sn](CCCC)(CCCC)CSCCN 170009608 DYBMHPJDHUKXRF-UHFFFAOYSA-N 380.230 5.067 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@H]32)C1 253493628 UVIQSJCZCSLXRZ-CEXGRBETSA-N 391.555 5.969 0 50 GKAA CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O 888088154 XSMABFRQESMONQ-SFHVURJKSA-N 387.483 5.080 0 50 GKAA COc1ccc(Cl)cc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 1218160 JMHXZGYCUATKFH-FQEVSTJZSA-N 383.900 5.821 0 50 GKAA Cc1ccc(N[P@@](C)(=O)O[C@@H](c2ccc(Cl)cc2)C(F)(F)F)cc1C 1231930 NKZGWURQRRSGOV-LMKMVOKYSA-N 391.757 6.512 0 50 GKAA O=c1c(OCCc2ccccc2)c(-c2ccc(Cl)cc2)oc2ccccc12 1791337 RDRDVVNDDJTKPS-UHFFFAOYSA-N 376.839 5.735 0 50 GKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(Cl)cc2)sc2c1CCCC2 2056036 CFRFLTMOZVMXSD-FMIVXFBMSA-N 389.904 5.109 0 50 GKAA Cc1cc(Cl)ccc1OCC(=O)Nc1cc(C(F)(F)F)ccc1Cl 2142469 NWNFQAAVJUVMDC-UHFFFAOYSA-N 378.177 5.338 0 50 GKAA CC(=O)Nc1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 2312451 LLIQMUZQAJRYLR-NRFANRHFSA-N 376.481 5.117 0 50 GKAA CCCc1ccc(OCCNC(=O)[C@@H](Cc2ccccc2)c2ccccc2)cc1 2999733 PBFMAXLSNRHKHQ-VWLOTQADSA-N 387.523 5.161 0 50 GKAA CC[C@H](C)OC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc2c1CCCC2 673030 SNTDSXJNENEOJU-YLSINNKHSA-N 387.501 5.136 0 50 GKAA CCOc1ccc(-c2csc(NC(=O)c3ccco3)c2C(=O)OC(C)C)cc1 676101 NWRUZOYJAZZOBI-UHFFFAOYSA-N 399.468 5.224 0 50 GKAA c1ccc(-c2oc3ncn4nc(-c5ccncc5)nc4c3c2-c2ccccc2)cc1 708933 NUAQVAXROFWOBV-UHFFFAOYSA-N 389.418 5.267 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cccc5ccccc45)c3)nc2c1 726041 GFTNAFYAAOYHJS-UHFFFAOYSA-N 378.431 6.209 0 50 GKAA O=C1N(Nc2ccccc2)[C@H](c2ccc(Br)cc2)C12CCCCC2 1114523 PLRUFJPPMTZOML-GOSISDBHSA-N 385.305 5.310 0 50 GKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(C)c2ccccc12 1198859 XNQACLVWIDCWBS-UHFFFAOYSA-N 391.474 6.252 0 50 GKAA O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccccc1Cl 1782060 TZVKQFXAEANTAW-UHFFFAOYSA-N 376.795 5.333 0 50 GKAA biogenic O=C(Nc1cnn(Cc2ccc(F)cc2)c1)c1sc2ccccc2c1Cl 2767349 UGDNVKAQKDCZQY-UHFFFAOYSA-N 385.851 5.191 0 50 GKAA O=C(Cc1ccccc1)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2811503 FSTADVGMTVZYMN-UHFFFAOYSA-N 378.884 5.798 0 50 GKAA CCCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(C)=O)c2ccccc21 2996054 HFRAKQWXVBVJHP-CYFREDJKSA-N 392.543 5.876 0 50 GKAA CC[C@](C)(c1ccccc1)[C@H](OC(=O)c1cccc(C(=O)O)c1)c1ccccc1 3136886 KUZKJQKIQSRWRK-RCZVLFRGSA-N 388.463 5.651 0 50 GKAA CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 4027981 VPAXJOUATWLOPR-DRMXPCRNSA-N 380.484 5.150 0 50 GKAA endogenous,in-man COc1cccc(CN(C)C(=O)c2ccc3nc(C4CCCCC4)oc3c2)c1 14955394 LOVAQGWPXXIKNM-UHFFFAOYSA-N 378.472 5.156 0 50 GKAA Cc1sc(NC(=S)N[C@@H](C)c2ccccc2)nc1-c1ccc(Cl)cc1 17079209 LMGAWAXQMXMQPV-LBPRGKRZSA-N 387.961 5.820 0 50 GKAA O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)Nc1cccc2ccccc12 17080721 BLWWWXABANVRPI-UHFFFAOYSA-N 394.837 5.521 0 50 GKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1c2ccccc2C[C@H]1C 1875303085 UYYLZUMSAWPIBR-QGZVFWFLSA-N 387.545 5.047 0 50 GKAA COc1ccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 852956 GDSUUCHCBXITSQ-QGZVFWFLSA-N 382.467 5.017 0 50 GKAA CCc1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12 1114537 ZDBWVNRFUNDTSO-UHFFFAOYSA-N 396.446 5.445 0 50 GKAA CC1=Nc2ccccc2N=C(NC(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 1128416 WQYDOUFKOYQSSS-NRFANRHFSA-N 387.870 5.690 0 50 GKAA COc1ccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c(OC)c1 1138094 LIMZKBBHVDFICJ-XMHGGMMESA-N 393.870 5.537 0 50 GKAA CC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)c(C)oc2c1 1155980 AXDGMSYMTNPZCO-UHFFFAOYSA-N 386.403 5.486 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)cc1 1206961 VOSMZNMTMCRUIZ-UHFFFAOYSA-N 378.815 5.166 0 50 GKAA CC(C)CCNC[C@@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1820734 UFYSTLUSQSQEBD-MRXNPFEDSA-N 379.331 5.098 0 50 GKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)[C@@H](C(=O)O)C1 2735877 PFNAAIWWLHWYAV-MSOLQXFVSA-N 398.528 5.121 0 50 GKAA Cc1ccc(-c2cc(-c3ccccc3)nc(OCc3ccccc3Cl)n2)cc1 2865165 QPPGATFVWDNRAP-UHFFFAOYSA-N 386.882 6.351 0 50 GKAA OC(CSCc1ccc(Cl)cc1)(c1ccc(F)cc1)c1ccc(F)cc1 3128411 AFAQXUZINPNSSS-UHFFFAOYSA-N 390.882 5.788 0 50 GKAA CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1 4530583 NRVQIWQMLUFSOV-UHFFFAOYSA-N 382.612 6.607 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC(CC)CC)c3C)C2)cc1 4912744 GGDVRSADSUTHAN-IBGZPJMESA-N 381.516 5.391 0 50 GKAA O=C(Nc1ccc2oc(-c3c(F)c(F)c(F)c(F)c3F)nc2c1)c1ccco1 5716095 QXESZXWIFFYCAW-UHFFFAOYSA-N 394.255 5.036 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(Cl)ccc3n2)s1 8202086 MOBWWJMRYYANFE-UHFFFAOYSA-N 398.959 6.195 0 50 GKAA Cc1ncsc1CCCNC(=O)c1ccc2nc(C3CCCCC3)oc2c1 12591238 AQSNSDOFTIHKNL-UHFFFAOYSA-N 383.517 5.003 0 50 GKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN(C)[C@H](C)c1ccncn1 67643423 IYZRDABXKAETTP-QGZVFWFLSA-N 384.483 5.300 0 50 GKAA c1ccc(CNc2ncc(Cc3ccccc3)c(NCc3ccccc3)n2)cc1 71769167 WTQYCXZVSOCSMG-UHFFFAOYSA-N 380.495 5.292 0 50 GKAA CCC[C@@H]1[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)[C@@H](C)[C@@]1(C)O 229937872 LIBIPIXHWFBTLG-IOWAXREISA-N 392.370 6.182 0 50 GKAA CCc1cnc(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1 1440675479 ZDLFMNMLNUYGGG-UHFFFAOYSA-N 389.480 5.187 0 50 GKAA CC(C)(C)[C@H]1CN(C(=O)c2c(F)cccc2Cl)C[C@@H](c2ccccc2)O1 1857715149 DQPCUBFBJCVNQU-ZWKOTPCHSA-N 375.871 5.108 0 50 GKAA Cc1ccccc1C[C@@H](CO)CN[C@@H](C)c1ccc(Oc2ccccc2)cc1 2325841680 CZLGCUZBXRGFAD-LEWJYISDSA-N 375.512 5.289 0 50 GKAA O=C(CSc1nc2ccccc2o1)c1c(-c2ccccc2)cc2ccccn12 1109955 QGRDYMLAZAWIQQ-UHFFFAOYSA-N 384.460 5.723 0 50 GKAA O=C(Nc1nc(COc2ccc3ccccc3c2)cs1)c1ccccc1F 1124409 WRLVQXBZDACREB-UHFFFAOYSA-N 378.428 5.267 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)cc1 1206890 CCKHKBGLIMPYRT-UHFFFAOYSA-N 387.439 5.177 0 50 GKAA Cc1ccc(S[C@H](CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)cc1 2570982 IQRUXOCQSJAEKD-JOCHJYFZSA-N 382.525 5.861 0 50 GKAA Cc1cc2oc(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)c(C)c2cc1C 2843500 JSRHIIRFPLQEGK-UHFFFAOYSA-N 381.781 6.283 0 50 GKAA O=C1S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C(=O)N1c1ccccc1 4694923 QSNJJCWHNGNZDZ-PDGQHHTCSA-N 381.840 5.841 0 50 GKAA O=C(CCC(=O)c1ccc2c(c1)Cc1ccccc1-2)Nc1cccc(Cl)c1 4809806 YYIOYHQVVGWCEQ-UHFFFAOYSA-N 375.855 5.513 0 50 GKAA Sc1nnc(CSCc2c(Cl)cccc2Cl)n1-c1ccccc1 5757244 ZHTQOJVKTLITCV-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA Cc1cccc(-n2ncc3c2CCC[C@@H]3NCc2ccccc2OC(F)F)c1C 11763002 MOUYMAXEHYVANZ-IBGZPJMESA-N 397.469 5.258 0 50 GKAA COc1ccc(-c2nc(CN3CCCC[C@H]3c3cccnc3)c(C)o2)c(C)c1C 11820984 QNSFEGZVYCUVJJ-QFIPXVFZSA-N 391.515 5.398 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(CC1CCCCC1)CC2 49590037 GUOBFSYQCIFNOW-DEOSSOPVSA-N 399.962 5.885 0 50 GKAA Cc1cccc(C)c1NC(=O)c1ccc(CN(C)[C@@H](C)c2nccs2)cc1 65393955 IGBDWWHDAUBLLA-KRWDZBQOSA-N 379.529 5.205 0 50 GKAA Cc1ccc([C@]23CCCC[C@H]2C2(CCCCC2)c2ccc(C)cc2O3)c(O)c1 71769610 ANLZZJOGEVHUGL-AZGAKELHSA-N 376.540 6.689 0 50 GKAA O=C(Nc1nc(-c2ccccn2)nc2sccc12)c1cc2sccc2s1 1875362897 YCPLVMAPIXNSKH-UHFFFAOYSA-N 394.506 5.282 0 50 GKAA S=C(Nc1cccc(Br)c1)Nc1cccc(Br)c1 641748 QIUPJABVMBKYJD-UHFFFAOYSA-N 386.112 5.021 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(Cl)cc1 672213 RUUWQPDRCFWPCS-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)C1C(c2ccccc2)=C1c1ccccc1 840265 VSBFQKYMZCBHPV-UHFFFAOYSA-N 379.381 5.885 0 50 GKAA Cc1cc(C)c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1 998709 CDDZYJHISRXIGD-UHFFFAOYSA-N 389.282 6.134 0 50 GKAA COc1cccc(-c2cc(C(=O)NCc3ccco3)c3cc(C)cc(C)c3n2)c1 1140656 GULAGUWSCGQVKT-UHFFFAOYSA-N 386.451 5.050 0 50 GKAA O=C(CCc1ccccc1)Nc1ccc(-c2nc3cc4ccccc4cc3[nH]2)cc1 1163749 DGXPXRKIPSLKEG-UHFFFAOYSA-N 391.474 5.954 0 50 GKAA Cc1cc(C)c(OCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1 1179021 VKVMOJWRKXOABD-UHFFFAOYSA-N 393.097 5.935 0 50 GKAA Cc1cc2nc(-c3ccc(NC(=O)COc4ccccc4C)cc3)oc2cc1C 1219073 XIVXJXCPCREQEK-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc(Cl)cc1Cl 1806215 JAHKBMNMJVSWQL-UHFFFAOYSA-N 389.234 5.198 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)c1 6248499 OJGIAYSBMQBCOV-JTHBVZDNSA-N 396.918 5.799 0 50 GKAA Cc1cccc2c(C(=O)NCc3ccccn3)cc(-c3ccc(Cl)cc3)nc12 6401591 ZQMWFBWBDDQXHB-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA O=c1c(CN2CCc3c([nH]c4ccccc34)C2)coc2c(Cl)cc(Cl)cc12 23281862 RZYCUZWSAVBCFR-UHFFFAOYSA-N 399.277 5.139 0 50 GKAA O=C(OCc1ccc(Cl)cc1)c1c(C(F)(F)F)cnc(Cl)c1Cl 169805998 SOTHHLAXCCUQBS-UHFFFAOYSA-N 384.568 5.418 0 50 GKAA c1ccc(-c2csc(-c3cccc(-c4nc(-c5ccccn5)cs4)c3)n2)nc1 219038103 PCSRMCWWBQDSEY-UHFFFAOYSA-N 398.516 6.058 0 50 GKAA Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1 756261 MEOYCLBXIFPJAP-AVRDEDQJSA-N 392.524 5.136 0 50 GKAA Cc1nn2c3c(cnc2c1-c1ccc(Cl)cc1)C(=O)C[C@H](c1ccccc1)C3 1070820 DOUDQFBMVNBDFJ-QGZVFWFLSA-N 387.870 5.271 0 50 GKAA CCn1c(SCc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCCC3 2233866 JQBWIESZGODXCG-UHFFFAOYSA-N 390.961 5.302 0 50 GKAA CSc1ccccc1NC(=O)CSCc1ccc(Br)cc1 3017051 XNAGJUAGKDDNFK-UHFFFAOYSA-N 382.348 5.043 0 50 GKAA C[C@@H](c1ncc(C(F)(F)F)cc1Cl)c1n[nH]c(=S)n1-c1ccccc1 5720733 ILDUWYMUVCLNOM-VIFPVBQESA-N 384.814 5.149 0 50 GKAA CSc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)NCCC2=CCCCC2)cc1 12037702 MPJYYXWLRMMEOE-JOCHJYFZSA-N 398.616 5.017 0 50 GKAA Cc1oc(-c2cccc(F)c2F)nc1CN(C)Cc1ccccc1C(F)(F)F 55042248 OKDZCMRWNWSETE-UHFFFAOYSA-N 396.359 5.579 0 50 GKAA C[C@@H]1CC[C@]2(C[C@@H]3[C@H](C[C@@H]4[C@@H]5CC[C@@H]6CCCC[C@@H]6[C@@H]5[C@@H](O)C[C@]34C)O2)OC1 253590180 CUKVYWXDZUNVHV-XJBKHBGSSA-N 388.592 5.158 0 50 GKAA CC(C)[C@@H](C)/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 257349725 QOXPZVASXWSKKU-TVBXWGIPSA-N 398.675 7.411 0 50 GKAA C[C@@H](N[C@@H](c1cccc(F)c1)c1cccc(Cl)c1)c1cc(C(F)(F)F)n[nH]1 2325829601 NUASGDLTQYUBMQ-ADLMAVQZSA-N 397.803 5.661 0 50 GKAA O=C(C[C@@H](c1ccccc1)c1c(O)ccc2ccccc12)NCc1ccccc1 820733 KSQRZVWAUBZEGE-QHCPKHFHSA-N 381.475 5.384 0 50 GKAA COC(=O)c1ccccc1NC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12 995315 DEVAHVKGYHROIK-UHFFFAOYSA-N 396.446 5.249 0 50 GKAA Cc1ccc2nc(-c3cccnc3)cc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c2c1 1068242 XGXPGDFFPYJEEC-IBGZPJMESA-N 395.506 5.713 0 50 GKAA CCCCOc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1 1799812 ANJZZZUEQBQPJR-UHFFFAOYSA-N 380.440 5.109 0 50 GKAA Fc1ccc(CSc2nnc(-c3cccc(Cl)c3)n2-c2ccccc2)cc1 2523589 HVVUKKBKTNXDNO-UHFFFAOYSA-N 395.890 6.019 0 50 GKAA COc1cccc(C(=O)NC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 2846625 AWKWCQHLABOERP-UHFFFAOYSA-N 386.278 5.521 0 50 GKAA O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc2ccccc12 4086645 PEFPZNWCYIODNH-UHFFFAOYSA-N 377.494 5.236 0 50 GKAA Brc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 4352746 BSQFJBYJUQJNMZ-UHFFFAOYSA-N 389.296 5.486 0 50 GKAA in-vitro COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(Cl)c1O 4625016 KBZABMAPIOXDBW-UHFFFAOYSA-N 376.843 5.778 0 50 GKAA COc1ccc([C@H](CC(=O)NCc2ccccc2Cl)c2ccccc2)cc1 4844748 LOZAQRCNXFBITE-OAQYLSRUSA-N 379.887 5.187 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3ccccc3C)nc3c(Cl)cccc23)nc1 6401172 AENYRHGADPOTBP-UHFFFAOYSA-N 387.870 5.819 0 50 GKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C(=O)C4CCCC4)CC3)cc2)c1 12754701 DKDIZUDVBKFMSR-UHFFFAOYSA-N 390.527 5.029 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 25553245 DRMLZOPADVROSS-LJZKSZFPSA-N 398.675 7.987 0 50 GKAA 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[C@@]12C 257355553 BEQJXDZPPMABOO-ZDAIGOEISA-N 388.592 5.372 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 1775976255 KULRRXPNHLEEKF-RTBURBONSA-N 388.854 5.890 0 50 GKAA Cc1cc(C)c(S(=O)(=O)Nc2ccc3ccccc3c2)cc1Br 1875319347 YSNXNEKHVWCXSP-UHFFFAOYSA-N 390.302 5.020 0 50 GKAA CCOc1ccc(NC(=O)CCc2nc(-c3ccc(C(C)(C)C)cc3)no2)cc1 1058706 SVPZTPZZHQCNJJ-UHFFFAOYSA-N 393.487 5.004 0 50 GKAA CCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1OCC 1071759 IIEDGBKFJCIQRP-UHFFFAOYSA-N 387.785 5.409 0 50 GKAA COc1ccc(-c2coc3c(C)c4oc(=O)cc(-c5ccccc5)c4cc23)cc1 2101408 JMPUVZYOGOKRSI-UHFFFAOYSA-N 382.415 6.190 0 50 GKAA biogenic CCOc1cccc(C(=O)Nc2scc(-c3ccc(C)cc3)c2C(=O)OC)c1 2750498 TVXJIIVILRXEIO-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccc(OC(=O)c3ccccc3)cc2)cc1 3154682 HDLVHQFLNDMXIX-UHFFFAOYSA-N 389.451 5.337 0 50 GKAA CSc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3ccccc3[nH]2)cc1 4114720 ASBLIPBBLBCKOB-RCCKNPSSSA-N 385.492 5.213 0 50 GKAA O=C(Nc1c(-c2cccs2)nc2ccccn12)c1cccc(Br)c1 4754639 RSBGGWUCZVNIBJ-UHFFFAOYSA-N 398.285 5.078 0 50 GKAA CC[C@]1(C)C[C@H]([C@@H](CCNCc2ccc(F)cc2)c2ccc(C)cc2)CCO1 4815154 CWHCPPKINMQAJH-PZUNEJSGSA-N 383.551 5.993 0 50 GKAA Cc1ccc(C(=O)N/C(=C\c2ccccc2Cl)C(=O)Nc2ccccc2)cc1 6660460 HLPAZYARZPDRAL-QNGOZBTKSA-N 390.870 5.058 0 50 GKAA Cc1cccc(-c2nc(CN3CCCC[C@@H]3CCc3ccccn3)c(C)o2)c1 11662564 YMIVNLFHTRDMSO-JOCHJYFZSA-N 375.516 5.341 0 50 GKAA O=c1c2ccccc2nc(-c2ccc(-c3ccccc3)cc2)n1Cc1cccnc1 13637385 NVHVFITXPIZHCV-UHFFFAOYSA-N 389.458 5.174 0 50 GKAA CN(Cc1nc2ccccc2o1)C(=O)c1ccc2nc(C3CCCCC3)oc2c1 15071527 MZJMQXBNYOBJOM-UHFFFAOYSA-N 389.455 5.289 0 50 GKAA c1ccc(Oc2cccc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)c2)cc1 39769805 ICFIGWARIJACRJ-FTJBHMTQSA-N 390.571 5.708 0 50 GKAA CC(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)C)ccc5o4)cc3)nc2c1 223199069 BBRLCKVHBGQOCO-UHFFFAOYSA-N 396.490 7.550 0 50 GKAA CC(C)C[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 253397972 BUGUTLLRHIOHAD-CYBMUJFWSA-N 398.842 5.258 0 50 GKAA biogenic C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1CC=C2I 254704044 DHZJEYGWSNDRGN-UEFGCPDKSA-N 398.328 5.239 0 50 GKAA CSc1nnc2c(n1)O[C@@H](c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2 822481 WNMFZAKVNKYNDN-SFHVURJKSA-N 378.501 5.061 0 50 GKAA CCCC(=O)NC(=S)Nc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1 1138099 VYXLTHRMPYGOTK-UHFFFAOYSA-N 381.501 5.231 0 50 GKAA CCCC(=O)NC(=S)Nc1cccc(-c2nc3cc(C)cc(C)c3o2)c1C 1180011 XIHUKPPLYYSNGW-UHFFFAOYSA-N 381.501 5.033 0 50 GKAA COc1ccc(OCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1 1517327 LCJHETZVDMZGEQ-UHFFFAOYSA-N 397.883 5.557 0 50 GKAA Cc1cccc(C(=O)N2c3c(C)cccc3[C@@H](Nc3ccccc3C)C[C@@H]2C)c1 2067416 XWIFCXBXMIJLQW-RDPSFJRHSA-N 384.523 6.204 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1C 2738435 MYAJLRWEEMTGAW-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CC(=O)Nc1ccc2nc(SCc3ccc(Cl)c(Cl)c3)sc2c1 2836769 DGXRYPQLGFDUIP-UHFFFAOYSA-N 383.325 5.854 0 50 GKAA CCCCN(CCCC)C(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 3194422 KNVHXZUQQCCTNF-UHFFFAOYSA-N 375.516 5.582 0 50 GKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(Cc4cccc(C)n4)CC3)cc2)c1 11821270 AGHFNVNDQUNMNL-UHFFFAOYSA-N 399.538 5.216 0 50 GKAA CCCCN(Cc1ccccc1)[C@H]1CCC(=O)N(Cc2ccc(F)cc2)CC1 12213862 WABRJFVMGZTOFC-QHCPKHFHSA-N 382.523 5.009 0 50 GKAA Cc1ccc2nc([C@H]3CCCN3C(=O)c3ccc4oc(C(C)C)nc4c3)[nH]c2c1 12307366 DQDUDXUPZAUYOJ-LJQANCHMSA-N 388.471 5.113 0 50 GKAA CCN(CC)/C(Sc1ccccc1)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-] 13571480 BSSHFVDKNXCJFP-WYMLVPIESA-N 381.712 5.452 0 50 GKAA CC[C@H](C(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C)c1ccccc1 13765502 GLNVZQXUYKDTJH-WNOPAQSVSA-N 384.523 6.159 0 50 GKAA COc1ccc(-c2nc3cc(C)ccc3cc2CN(C)[C@H](C)c2ccon2)cc1 72435294 NBBAFZVUMZQFJN-QGZVFWFLSA-N 387.483 5.400 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2cnc([C@@H]3CCCO3)s2)cc1 132149775 KHFAPKAEAIHOSZ-SFHVURJKSA-N 396.468 5.048 0 50 GKAA Cn1nccc1C1C[C@@H]2CC[C@H](C1)N2c1nc(-c2ccccc2Cl)cs1 225779027 QRSMVZPIZZCTNU-GOOCMWNKSA-N 384.936 5.112 0 50 GKAA COc1ccc(C)nc1-c1cccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1 299755009 BNMBMXYFAKBSSP-NTKDMRAZSA-N 378.516 5.106 0 50 GKAA CCCN(Cc1ccccc1Cl)C(=O)c1cccc(-c2cnn(CC)c2)c1 299763306 QIMUWNDDUFLCAI-UHFFFAOYSA-N 381.907 5.276 0 50 GKAA Cc1ccsc1CN(C(=O)c1cccc(NC(=O)C(C)C)c1)C1CCCC1 952872826 DLPMUHWWAQTXQD-UHFFFAOYSA-N 384.545 5.236 0 50 GKAA CCOc1cc(C(=O)Nc2c(C)cc(C)cc2Cl)cc(OCC)c1OCC 951839 LXWZAMXVHHOXEA-UHFFFAOYSA-N 391.895 5.405 0 50 GKAA Cc1sc2ncnc(Sc3ccc4c(c3)OCCO4)c2c1-c1ccccc1 952973 IVAANPXOPWHMBT-UHFFFAOYSA-N 392.505 5.589 0 50 GKAA O=C(Nc1ccccc1)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 959512 XQVSLPPAKQXUFE-UHFFFAOYSA-N 386.234 5.465 0 50 GKAA O=C(Nc1ccc(COCC(F)(F)F)cc1)c1ccc2c3c(cccc13)CC2 1127645 NPCORWZZBNOJGF-UHFFFAOYSA-N 385.385 5.270 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1cccc(Cl)c1 1200784 ONQUXCGWZIZZLL-UHFFFAOYSA-N 383.687 6.023 0 50 GKAA Cc1ccc(-c2cc(C(=O)OCC(C)C)c3cc(Br)ccc3n2)cc1 2078803 MJHWXUFKUVNANE-UHFFFAOYSA-N 398.300 5.786 0 50 GKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Nc1cccc(Cl)c1Cl 2167871 ZIZGPJSOUMHQEG-UHFFFAOYSA-N 384.477 6.598 0 50 GKAA COc1cc(CNC2C3CC4CC(C3)CC2C4)ccc1OCc1ccc(F)cc1 2836791 FGWOJNIWUSWVON-UHFFFAOYSA-N 395.518 5.328 0 50 GKAA COc1ccc(Nc2ncccc2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 4622316 LQEDDKMDKHPUJM-UHFFFAOYSA-N 387.361 5.105 0 50 GKAA CSc1ccc(Cl)c(C(=O)NCCc2ccc3oc4ccccc4c3c2)c1 6668564 ZZQNFTPVSSPZOP-UHFFFAOYSA-N 395.911 5.934 0 50 GKAA COc1ccccc1/C=C/CN1CCC[C@@H](c2[nH]ncc2-c2ccc(F)cc2)C1 11911678 CXLZTINPHLPYFT-WWPOYFSUSA-N 391.490 5.117 0 50 GKAA O=C1[C@]2(C[C@@H]2c2ccccc2)CN(Cc2ccccc2)C[C@]12C[C@@H]2c1ccccc1 36496929 MXOGLMLNAHOAEG-KECVVUEUSA-N 393.530 5.419 0 50 GKAA CC[C@]1(CCCCCCCCCCCCCCC(=O)OC)OCC(C)(C)N1[O] 100078614 XVQIOHOXFFTSLD-HSZRJFAPSA-N 398.608 6.183 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccc(F)cc1)[C@@H]1c2ccccc2Oc2ccc(F)cc21 100671620 GFWZLBUJKQZGSQ-FGZHOGPDSA-N 378.374 5.291 0 50 GKAA O=C(Nc1ccccc1Cl)[C@@H]1[C@H]2Cc3ccccc3[C@H]2ON1c1ccccc1 245328132 RYPWPELNYBBKEN-BVYCBKJFSA-N 390.870 5.013 0 50 GKAA CCc1ccc(-c2nc(COC(=O)Cc3cccc4ccccc34)cs2)cc1 2325712819 KMZMIODNISQOOW-UHFFFAOYSA-N 387.504 5.812 0 50 GKAA O=C(OCc1ccccn1)c1ccc(COc2ccc(Cl)cc2Cl)cc1 672001 FYOXAXGIBFIXIT-UHFFFAOYSA-N 388.250 5.324 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1 1166512 ISEUZGICJXMANT-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Clc1ccccc1CSc1nnc(COc2ccc3c(c2)CCCC3)o1 1167931 DKNJGDSFRZRTSS-UHFFFAOYSA-N 386.904 5.473 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)COc1ccccc1 1211826 LVGYIVSZXKHNQG-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CC(C)Oc1ccc([C@H](CC(=O)N[C@H]2CCOC(C)(C)C2)c2ccccc2)cc1 1295724 TYLTWIVYGAQIHR-JTHBVZDNSA-N 395.543 5.070 0 50 GKAA biogenic O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(Cl)cc1 2669386 FHWXIKHPBWYPGD-UHFFFAOYSA-N 396.821 5.658 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc4ccc(Cl)cc4s3)sc2c1 2741669 KVODXMMPKMNHON-UHFFFAOYSA-N 393.320 6.379 0 50 GKAA c1ccc(CSc2nnc(-c3cc4ccccc4o3)n2-c2ccccc2)cc1 2884788 XFCSISJESKOJKP-UHFFFAOYSA-N 383.476 5.973 0 50 GKAA Clc1c(-c2ccccc2)cc(-c2ccccc2)c(Cl)c1-c1ccccc1 3075489 ZQBDQCKMIHCHLI-UHFFFAOYSA-N 375.298 7.994 0 50 GKAA C[C@]1(c2ccncc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 17281941 MEEQXGJIRPPVHM-IFMALSPDSA-N 393.849 5.291 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)C3CCCCC3)ccc12 20403913 YZYYWSFGCRVFNJ-UHFFFAOYSA-N 376.452 5.178 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)c3ncoc3-c3cccs3)cn2)c1C 170627129 RFBARZSISTVOSS-UHFFFAOYSA-N 391.452 5.460 0 50 GKAA CN(C)c1cccc2c1P(C(C)(C)C)[C@@H](P(=O)(C(C)(C)C)C(C)(C)C)O2 1772768987 TUYVJJFLJWCOEY-CPFIQGLUSA-N 397.480 6.294 0 50 GKAA Cc1cc(C(=O)OCC(=O)N(c2ccccc2)c2ccccc2)c2ccccc2n1 781755 GTMAFYKNJLXCER-UHFFFAOYSA-N 396.446 5.065 0 50 GKAA O=C(N[C@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 973363 ALXLXGYISPSVPA-CQSZACIVSA-N 395.138 5.558 0 50 GKAA O=S(=O)(NC(c1ccccc1)c1ccccc1)c1cc(Cl)ccc1Cl 1113772 LVDNJQNFSZQYIS-UHFFFAOYSA-N 392.307 5.061 0 50 GKAA Cc1cc(=O)oc2cc(Oc3ncnc4scc(-c5ccccc5)c34)ccc12 1236472 KXSGNKHKXPGGDJ-UHFFFAOYSA-N 386.432 5.565 0 50 GKAA CCOc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2NC3(C)C)cc1 2058096 MXMIFMXLGGHDGW-UHFFFAOYSA-N 382.554 6.303 0 50 GKAA CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N 2149445 VIOMIGLBMQVNLY-UHFFFAOYSA-N 379.375 5.998 0 50 GKAA CCn1c(SCc2ccc(C)cc2)nnc1-c1ccc(OC(F)F)cc1 2778437 OCQLMJUUYWHKMC-UHFFFAOYSA-N 375.444 5.167 0 50 GKAA CC1(C)CC(NC(=S)Nc2ccc(Oc3ccccc3)cc2)CC(C)(C)N1 4145015 QGSMKXPMWYGGRZ-UHFFFAOYSA-N 383.561 5.075 0 50 GKAA Cc1cc2c(cc1C)[n+](Cc1c(Cl)cccc1Cl)cn2Cc1ccccc1 4542253 HTAHSPPYSIUOPL-UHFFFAOYSA-N 396.341 5.949 0 50 GKAA Brc1cccc(N2N=C(c3cccs3)C[C@H]2c2cccs2)c1 4578213 WBKJRLKGUMZVKA-HNNXBMFYSA-N 389.343 5.928 0 50 GKAA CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@H]21 6203319 SSQJFGMEZBFMNV-VQTJNVASSA-N 386.576 6.224 0 50 GKAA in-vivo Cc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3cccc(C)c3n2)cc1C 6789493 LOWKIUZXYNADOQ-IAGOWNOFSA-N 386.539 5.945 0 50 GKAA Cc1ccsc1C(=O)[C@@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1 12570983 OHUBVPISARBQFN-OAHLLOKOSA-N 386.542 5.176 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccccc2F)c1C 13331258 ZTICORSJDCJZFN-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1cccc(Cl)c1C 13331260 KSILOBQECKHWNU-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](C)[C@@](C)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 169615664 CYQDBDOFCYSROZ-DROYBJRHSA-N 386.576 5.722 0 50 GKAA CCC(CC)(CC)[C@@H](NC(=O)c1nnc2c(F)cccc2c1O)c1ccccc1 2325842842 KFHUYVIXYKEYGI-NRFANRHFSA-N 395.478 5.162 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)NC(c1ccccc1)c1ccccc1 640807 IGFGGMIUKKOWOT-UHFFFAOYSA-N 386.278 5.278 0 50 GKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)c1cccc(F)c1 828386 YPGDUKCXLQQFKD-UHFFFAOYSA-N 387.526 6.241 0 50 GKAA COc1ccc(C)cc1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 1058937 AEDHNLAHCPWAGK-UHFFFAOYSA-N 377.509 5.857 0 50 GKAA CC(C)(C)c1ccc(OCc2ccc(C(=O)Nc3ccc(Cl)cn3)o2)cc1 1083424 MUEPSEUUGKWVTN-UHFFFAOYSA-N 384.863 5.457 0 50 GKAA CC[C@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 1168819 VHJFCNZZSHBCCX-HNNXBMFYSA-N 396.516 5.583 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccc(C)c3ccccc23)c1 1198862 HHOAGIVRYIVLAA-UHFFFAOYSA-N 394.474 5.961 0 50 GKAA Cc1ccc(C(=O)N[C@@H](Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 2672801 QDJMLAGRWHTMNZ-QGZVFWFLSA-N 385.722 5.150 0 50 GKAA CCCCc1cc(=O)oc2cc(O[C@H](C)C(=O)c3ccccc3)c(Cl)cc12 2811645 VSOJOCVYTXEVSV-CQSZACIVSA-N 384.859 5.439 0 50 GKAA CCCCCCc1ccc(C(=O)Oc2ccc(C3=CC[C@H](C)CC3)cc2)cc1 2837470 GEEVQGMPKHZJHG-FQEVSTJZSA-N 376.540 7.232 0 50 GKAA CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(F)cc3)c(Cl)cc12 2910576 VVPSGOTZKOUXLS-UHFFFAOYSA-N 388.822 5.190 0 50 GKAA O=C(/C=C/c1ccc(F)cc1)NCCSCc1ccc(Cl)c(Cl)c1 2991762 GWAXTEYCSMTINS-XBXARRHUSA-N 384.303 5.195 0 50 GKAA C[C@@H](NC(=O)c1cc(Br)ccc1Cl)C12CC3CC(CC(C3)C1)C2 4520404 DWCAEAAUUVGTIN-UZNLNLPZSA-N 396.756 5.437 0 50 GKAA COc1cc(CN[C@@H](C)c2ccccc2)cc(Cl)c1OCc1ccccc1 5027708 WBWFQGCNSJCFDP-KRWDZBQOSA-N 381.903 5.778 0 50 GKAA c1ccc(-c2csc3nc(C4CC4)nc(NCc4nnc(C5CC5)o4)c23)cc1 170601959 DBTPGBOOCYVQIJ-UHFFFAOYSA-N 389.484 5.108 0 50 GKAA CSc1ccc2nc(N[C@@H]3CCCN(Cc4cccs4)C3)cc(C)c2c1 1529185765 PQESZPQPQJGTNS-MRXNPFEDSA-N 383.586 5.403 0 50 GKAA Cc1cccc(C(=O)NC[C@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 1857798837 CUGBOGYRLXTFPR-HXUWFJFHSA-N 388.898 5.692 0 50 GKAA Cc1cccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 942760 KKUDDOGQFHDNQS-UHFFFAOYSA-N 378.405 5.174 0 50 GKAA COc1ccccc1-n1cnc2cc(Nc3nnc(C)c4ccccc34)ccc21 1026847 JEBGEGDSZKLPJM-UHFFFAOYSA-N 381.439 5.029 0 50 GKAA O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccc(Cl)cc1Cl 1201194 QXZOZDMSDIQQID-UHFFFAOYSA-N 382.250 5.789 0 50 GKAA COc1ccc(CNCC[C@H](c2ccc(OC(C)C)cc2)C(C)C)cc1OC 1899958 AKKNPBZYGGQDLY-QFIPXVFZSA-N 385.548 5.411 0 50 GKAA biogenic O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(-c2ccccc2)cc1 2061773 NNXDESYWZAIDHY-UHFFFAOYSA-N 375.777 6.278 0 50 GKAA CCCOc1c(Br)cc(C(=O)Nc2ccccc2F)cc1OCC 2140795 RCHNXPBXDJRXEY-UHFFFAOYSA-N 396.256 5.028 0 50 GKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccccc1Cl 2979588 BMTVFXCQRYYOLY-UHFFFAOYSA-N 393.217 5.139 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 4309615 AMPROBWNLJZHSM-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1(C)C 4686568 XPCIBMOVRSBQDM-UYAOXDASSA-N 380.463 5.255 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)Oc1ccc(-c2ccccc2)c(Cl)c1 4759352 ODXYWQISIDWFQM-UHFFFAOYSA-N 392.669 6.925 0 50 GKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1 4854266 ACNOLDSTSIOOBL-YLJYHZDGSA-N 384.863 5.783 0 50 GKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)/C=C/c1ccc(Cl)cc1 5093343 UZQQLPFPSUWSAD-FMIVXFBMSA-N 388.858 5.034 0 50 GKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@@H]1c1ccco1 13881942 NJCKWZGDGNSPHK-ZEEVCSHPSA-N 393.468 5.074 0 50 GKAA CC(C)c1nc2ccc(NC(=O)C[C@H](c3ccsc3)n3cccc3)cc2[nH]1 263587508 HOXWWVDWHLIJSP-LJQANCHMSA-N 378.501 5.168 0 50 GKAA c1ccc(Oc2ncnc3cc(NCc4ccc5ncccc5c4)ccc23)cc1 1875268865 UWVMRPJPKWOFPU-UHFFFAOYSA-N 378.435 5.582 0 50 GKAA O=C(N[C@@H]1CCC[C@@H]1CCc1ccccc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866757 YWVIEUUJNHJIND-OHUMZHCVSA-N 396.962 5.687 0 50 GKAA Cc1ccc(NC(=O)Nc2ccc(F)cc2)cc1NC(=O)Nc1ccc(F)cc1 641418 MIXVQQJCPJHCFO-UHFFFAOYSA-N 396.397 5.561 0 50 GKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccccc1 856833 PTLGSTJFEDOYDA-BJKOFHAPSA-N 393.571 5.804 0 50 GKAA O=C(COc1cccc2cccnc12)c1c(-c2ccccc2)cc2ccccn12 1110567 BFKKLLQSGVYKST-UHFFFAOYSA-N 378.431 5.416 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)[C@H]1COc2ccccc2O1 1139672 RDPXARRAUHIUDZ-JOCHJYFZSA-N 391.492 5.066 0 50 GKAA Cc1cc(C)c(NC(=O)COc2ccc3cc(Br)ccc3c2)c(C)c1 1141030 QZVCIAMFBHBIPG-UHFFFAOYSA-N 398.300 5.545 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc(C)c1-c1ccccc1 1801800 MORFQTVEKOJDGH-UHFFFAOYSA-N 399.899 5.806 0 50 GKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)cc1 2810419 RORZTGYKSKDUDA-UHFFFAOYSA-N 388.536 5.363 0 50 GKAA CC(C)(C)c1cc(CN2CCC(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O 2816548 IUERNOMATOUXHB-UHFFFAOYSA-N 393.615 6.442 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)[n+](-c3ncccn3)c(-c3ccccc3)c2)cc1 5490591 XYYJEMYEHFERSB-UHFFFAOYSA-N 386.478 5.754 0 50 GKAA CCOc1cc([C@@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(C)C 6819416 PIVITUJJNNRAHO-FQEVSTJZSA-N 375.468 5.500 0 50 GKAA CC(C)Oc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1 8569163 GKYMDEUMQDXWBG-UHFFFAOYSA-N 376.481 6.309 0 50 GKAA Cc1ccc2[nH]c(CN[C@@H](C)c3cnn(-c4cccc(F)c4)c3C)c(C)c2c1 12202345 WOEPFTBECBLAQL-INIZCTEOSA-N 376.479 5.269 0 50 GKAA CN1CCC(Oc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2)CC1 65365882 QVPFNRUSJCALRT-UHFFFAOYSA-N 386.495 5.079 0 50 GKAA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(CC)cc3)cc2)CC1 245189337 WLPXTIALVPOMAH-HZCBDIJESA-N 378.556 7.322 0 50 GKAA Fc1ccc(Sc2ccnc(-c3ncc(C(F)(F)F)cc3Cl)n2)cc1 261495046 WTSPSCOZOOLIEW-UHFFFAOYSA-N 385.773 5.501 0 50 GKAA O=C(N[C@@H]1CCC[C@@H](c2ccc(Cl)cc2)C1)c1cc(O)nc2ccccc12 1875341263 MWQGJOGSOIHMLN-NVXWUHKLSA-N 380.875 5.050 0 50 GKAA O=C(NCC1(c2ccc(Cl)cc2)CCCCC1)c1cc(O)nc2ccccc12 1875341270 NCCDUIDUCORGDP-UHFFFAOYSA-N 394.902 5.226 0 50 GKAA Clc1ccc([C@@H]2CCC[C@H]2NCCCCOc2ccccc2)cc1Cl 2325840888 WJGBYUGTZNYCED-GHTZIAJQSA-N 378.343 6.078 0 50 GKAA COc1ccc(/C=C/C(=O)N2c3ccccc3Sc3ccccc32)cc1OC 647298 KKVKZTFKPZJVGM-WYMLVPIESA-N 389.476 5.547 0 50 GKAA biogenic Cc1ccc(NC(=O)c2c(-n3c(C)cc(C=O)c3C)sc3c2CCCC3)cc1 654813 XGUDSEAEXOBPCW-UHFFFAOYSA-N 392.524 5.408 0 50 GKAA CC(=O)N1C[C@H](c2cnc(-c3ccccc3)c(C)c2)C=C(C)[C@@H]1c1ccccc1 678460 OWKLUUUEZDCPRP-AOYPEHQESA-N 382.507 5.690 0 50 GKAA O=C1C[C@@H](c2ccc(Cl)cc2)c2cc(Br)c3ccccc3c2N1 1082732 XESOEHWJIGWKHF-HNNXBMFYSA-N 386.676 5.730 0 50 GKAA CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1cccnc1 1103178 OSXJHWIDXWTBRD-DEOSSOPVSA-N 390.914 5.870 0 50 GKAA COc1cccc(-c2cc(C(=O)Nc3cc(C)ccc3OC)c3ccccc3n2)c1 1139776 RXVKWOIXBNITLY-UHFFFAOYSA-N 398.462 5.480 0 50 GKAA CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(Oc3ccccc3)cc1)CCC2 1165702 YDEKOIIEYSQHHI-UHFFFAOYSA-N 392.480 5.240 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc(CSc2ccccc2)cc1 1173036 ZLMRWFLZTHQCDX-UHFFFAOYSA-N 383.900 5.893 0 50 GKAA Cc1ccccc1CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1 1179240 KQRUXDWCNADBTK-UHFFFAOYSA-N 390.921 5.436 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2ccccc2)nc2ccccc12 2082000 LGPMCTVEKZKICW-UHFFFAOYSA-N 393.273 6.461 0 50 GKAA Cc1ccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)cc2)c(C)c1 2806345 ZLLSTUUMCGVFGA-UHFFFAOYSA-N 380.451 5.140 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccccc1NC(=O)c1cccc(C)c1 2826450 PFTOTPPIJKXTCF-UHFFFAOYSA-N 394.858 5.162 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 5042421 CQRYWRSWMOGSLB-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA CCN(Cc1ccccc1)C(=O)c1nc(-c2cccc(F)c2)n2c1CCCCC2 6868680 YJQAONKHNGRLKF-UHFFFAOYSA-N 391.490 5.078 0 50 GKAA O=C(C[C@@H](c1ccccc1)c1ccccc1Cl)N(Cc1cccnc1)C1CC1 95502602 PJONUJUEEGLRGB-QFIPXVFZSA-N 390.914 5.448 0 50 GKAA CN1CCCC[C@H](n2cc(C(=O)C34CC5CC(CC(C5)C3)C4)c3ccccc32)C1 95705070 HSCSEKGAOWTVDH-MOVGKWKRSA-N 390.571 5.697 0 50 GKAA in-vitro Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1 100702455 UEKKVOLFXSXNMK-GMAHTHKFSA-N 392.861 6.030 0 50 GKAA O=C(Nc1c[nH]nc1-c1ccccc1F)c1ccc(C2SCCCS2)cc1 170618618 WLIJOTSZTPQQOM-UHFFFAOYSA-N 399.516 5.337 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(F)c1)O2 216147599 HWULAMYDBFJQKH-LADGPHEKSA-N 388.442 5.467 0 50 GKAA O=C1C[C@H](c2cccc(O)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415492 LSXVLJGOOLLJCM-LJQANCHMSA-N 386.426 5.008 0 50 GKAA CC(=O)N1c2ccccc2CCc2ccc(NC(=O)CCC3CCCC3)cc21 717308 POIJSTBDYBZASE-UHFFFAOYSA-N 376.500 5.379 0 50 GKAA O=C(COc1ccc2ccccc2c1)Nc1ccc2oc(-c3cccnc3)nc2c1 986964 ONGLFCBJJNPFNN-UHFFFAOYSA-N 395.418 5.061 0 50 GKAA O=C(N[C@H](c1ccccc1)c1ccccc1Br)c1ccc(F)cc1 1114208 VDECAZNWVOECRD-LJQANCHMSA-N 384.248 5.108 0 50 GKAA Cc1ccc(NC(=O)c2ccc(Cl)c(NC(=O)Cc3ccccc3)c2)cc1 1169007 XKPXWEVKRFDJJV-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1c(Cl)cc(Cl)cc1Cl 2142431 QCMMADURHGRWCC-UHFFFAOYSA-N 385.461 6.565 0 50 GKAA CCCCCCc1cc2c3c(c(=O)oc2cc1O[C@@H](C)c1ccccc1)CCC3 2353818 BGYDNIDLOCRRKD-SFHVURJKSA-N 390.523 6.545 0 50 GKAA Cc1ccc(C)c(Cn2c([C@H](C)NC(=O)c3cccs3)nc3ccccc32)c1 2721352 DMKVDIBMOCIPAK-KRWDZBQOSA-N 389.524 5.254 0 50 GKAA O=C(Nc1ccccc1Cl)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 2769660 OYDFRIDLFUGZOJ-UHFFFAOYSA-N 398.800 5.240 0 50 GKAA CCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1)Nc1ccccc1-2 2911230 ZZRVYYDOFNDWAC-QGZVFWFLSA-N 384.892 5.197 0 50 GKAA CCOC(=O)Cn1c(/C=C/c2ccc(Cl)cc2Cl)nc2ccccc21 4002808 PQQLVBYEZSLESJ-CSKARUKUSA-N 375.255 5.077 0 50 GKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)c1 4309600 VMDBPNNUEHBEAV-IFMALSPDSA-N 395.289 6.236 0 50 GKAA O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCCN(CC2CCCCC2)C1 11937329 JKFKOVHKMBZIRR-FQEVSTJZSA-N 393.531 5.105 0 50 GKAA O=c1nc(SCc2ccccc2)[nH]c2sc3c(c12)CCc1ccccc1-3 17180399 KPVKCWLSZGXWMJ-UHFFFAOYSA-N 376.506 5.043 0 50 GKAA O=C(Nc1ccc(Br)cc1F)N1CCC[C@H]1c1ccc(F)cc1 36620916 ZYTZURCOZZTENZ-INIZCTEOSA-N 381.220 5.096 0 50 GKAA Cc1cccc(Nc2ccc(NC(=O)c3ccc(Br)cc3)nc2)c1 244168981 VCJUZDUTLLTHKN-UHFFFAOYSA-N 382.261 5.148 0 50 GKAA CC(=O)c1ccc(NC(=O)N2CCCC[C@@H]2c2cccc(C(F)(F)F)c2)cc1 469026721 OXJAJNCCBBAERE-LJQANCHMSA-N 390.405 5.667 0 50 GKAA CC(C)(C)c1cc(C(=O)Nc2ccc3c(cnn3C(F)F)c2)cc(Cl)n1 1875379534 VJQUZZFATYANCZ-UHFFFAOYSA-N 378.810 5.030 0 50 GKAA CC(C)Oc1ccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)cc1 648454 OWJIMHAIMOKKML-UHFFFAOYSA-N 383.451 5.336 0 50 GKAA Cc1ccc(-c2cc(C(=O)NC(C)C)c3cc(Br)ccc3n2)cc1C 648458 XESZIGXDJNANTH-UHFFFAOYSA-N 397.316 5.419 0 50 GKAA Cc1ccc(C(=O)NC(=S)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 980447 BHGSFJQQJLHDSU-UHFFFAOYSA-N 396.899 5.568 0 50 GKAA aggregator C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 1042242 QXVMBIKREMZRBT-MRVPVSSYSA-N 379.070 5.706 0 50 GKAA Cc1cc(OCCCC(=O)Nc2nnc(C3CCCCC3)s2)ccc1Cl 1787195 ZSKRMFIOSPKBRQ-UHFFFAOYSA-N 393.940 5.345 0 50 GKAA O=C(Nc1nc(-c2ccc(F)cc2F)cs1)c1cc(Cl)ccc1Cl 2748585 KGSMBCJZSLWURM-UHFFFAOYSA-N 385.222 5.647 0 50 GKAA Cc1cc(NC(=O)COc2ccc(-c3ccccc3)cc2)ccc1Br 2764896 PJJAKJKKKAYHQC-UHFFFAOYSA-N 396.284 5.442 0 50 GKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)Nc1cccc(F)c1 2851498 TXIILSHWWMXRHT-UHFFFAOYSA-N 388.446 5.485 0 50 GKAA Cc1cc(C(F)(F)F)n2nc(COc3ccccc3)c(-c3ccccc3)c2n1 2885132 XBYHDNGFRSGMJO-UHFFFAOYSA-N 383.373 5.303 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)c1ccc(C(C)(C)C)cc1 4363602 SLZUSGHQJJHBJA-UHFFFAOYSA-N 389.564 6.837 0 50 GKAA CCOc1cc(CNCc2cccnc2)ccc1OCc1ccccc1Cl 4413519 NMXZLHUKVAWSHI-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA C[C@@H]1CCO[P@](=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)O1 5672882 QAFHOWGDYORPLY-XHCCPWGMSA-N 378.408 5.997 0 50 GKAA Cc1nc(NCc2cccs2)sc1-c1ccn(Cc2ccccc2F)n1 12282716 BEDRTQRNBBMBGK-UHFFFAOYSA-N 384.505 5.176 0 50 GKAA CC(=O)N(c1nc(CN(CC2CCC2)[C@H](C)c2ccccc2)cs1)C1CC1 121104356 MUKFALDKMWWROQ-MRXNPFEDSA-N 383.561 5.022 0 50 GKAA COc1ccccc1[C@H]1CC(=O)Nc2cccc3c2c1cn3Cc1ccccc1 253398122 BYEVAPIRKYERLE-LJQANCHMSA-N 382.463 5.172 0 50 GKAA biogenic FC(F)(F)Oc1ccc2c(NCc3ccccc3N3CCCC3)ccnc2c1 1875270463 COVAGWFLJYMINV-UHFFFAOYSA-N 387.405 5.346 0 50 GKAA O=C(Nc1cccc(Cl)c1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875306046 QWTGJOBQWSZKPY-KRWDZBQOSA-N 382.813 6.118 0 50 GKAA CC1(C)CCC(C)(C)c2cc(C(=O)N=[S@@]3(=O)CCc4ccccc43)ccc21 2325817638 JDOJISHLUWKABW-HHHXNRCGSA-N 381.541 5.259 0 50 GKAA COc1ccccc1NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 752303 ZAJGZKARFLQIND-UHFFFAOYSA-N 389.561 5.866 0 50 GKAA Cc1cc(Br)cc(C)c1OC(=O)COc1ccccc1C(C)C 958615 CGCCSEGKRVKSJG-UHFFFAOYSA-N 377.278 5.174 0 50 GKAA Cc1ccc(C(=O)[C@H](C)Oc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1 993015 RLAATBNAOUKRBH-INIZCTEOSA-N 393.870 5.551 0 50 GKAA Cc1ccc([C@@H](CC(=O)Nc2nccs2)c2ccc(OC(C)C)cc2)cc1 2376677 XIHBFSAVJXGOHN-HXUWFJFHSA-N 380.513 5.399 0 50 GKAA O=C(Oc1ccc(-c2nccc(-c3ccccn3)n2)cc1)c1ccc(Cl)cc1 4050294 IRAMUADPCWSLSR-UHFFFAOYSA-N 387.826 5.078 0 50 GKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2Nc2ccccc2)n1 4708193 ZZZKTLFULQSXGW-UHFFFAOYSA-N 384.270 5.483 0 50 GKAA CN(Cc1nc2ccccc2[nH]1)Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 12316681 FZRAHXBJFOPBTF-UHFFFAOYSA-N 393.494 5.252 0 50 GKAA Cc1c(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cnn1C 20602874 ZOQAPSXEWKVGQU-UHFFFAOYSA-N 397.404 5.084 0 50 GKAA Fc1ccccc1N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1 22015984 PALCINUTVJGVDZ-OAQYLSRUSA-N 395.275 5.944 0 50 GKAA Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1 85224135 HNZUKQQNZRMNGS-UHFFFAOYSA-N 388.268 5.635 0 50 GKAA in-vitro Cc1ccc(OC[C@@H]2CCCN(C(=O)c3oc4cc(C)ccc4c3C)C2)cc1 92081204 NADNYLXDLYBODH-LJQANCHMSA-N 377.484 5.289 0 50 GKAA Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3cccc(C(F)(F)F)c3)c2cc1C 221550838 NZRABOQCKOZYBQ-UHFFFAOYSA-N 397.400 5.076 0 50 GKAA CCCCOc1cc(S(=O)(=O)Oc2cccc3ccccc23)ccc1Cl 1875302702 CUGSQCWJJDWJCD-UHFFFAOYSA-N 390.888 5.440 0 50 GKAA Cc1c([C@@H](C)NC(=O)c2cnn(C)c2Cc2ccccc2)sc2ccccc12 2325825325 MNOMLTHGOVNKRL-MRXNPFEDSA-N 389.524 5.025 0 50 GKAA O=c1c(Oc2ccccc2)coc2cc(OCc3ccc(Cl)cc3)ccc12 644084 AQUOCURDMWTQPE-UHFFFAOYSA-N 378.811 5.818 0 50 GKAA COc1ccc(-c2[nH]c(-c3ccc(NC(C)=O)cc3)nc2-c2ccccc2)cc1 863761 XGIAYGFGHFEREA-UHFFFAOYSA-N 383.451 5.378 0 50 GKAA Clc1ccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 891590 GBITUYQUBDLGRK-MRXNPFEDSA-N 386.886 5.662 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1C[C@@H]1c1ccccc1 996415 WOCRMJOCFLQUSI-CVEARBPZSA-N 399.313 5.315 0 50 GKAA O=C(Nc1cccc(Br)c1)c1ccc(-c2ccc(Cl)cc2)o1 1158563 VVPCLUOUWLUKMU-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA Cc1cc(I)ccc1NC(=O)c1cccc2ccccc12 1185097 KEFJSFHRGIAPHT-UHFFFAOYSA-N 387.220 5.005 0 50 GKAA O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1ccc(Cl)cc1 1977903 VNCAHARNQVVZPR-UHFFFAOYSA-N 376.795 5.333 0 50 GKAA O=c1c2c([nH]c(=S)n1CC1CCCC1)-c1ccccc1CC21CCCCC1 2069133 OAHYWVXRCNQVPS-UHFFFAOYSA-N 380.557 5.521 0 50 GKAA COc1cccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)c(O)c2)c1 2930398 QOPBVCUDDKWNPC-UHFFFAOYSA-N 388.423 5.078 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2)cc1 2979409 UPYMTEYSKGQGND-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1ccccc1NC(=O)CCc1ccc(-c2ccc(Br)cc2)o1 4542726 RZNJODUNTUWFSE-UHFFFAOYSA-N 384.273 5.589 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1F 13331628 RKQKUXCPFATCQJ-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA COc1cccc2c1O[C@H](C1CCCCC1)N1N=C(c3ccc(Cl)cc3)C[C@H]21 19833822 PXNUSHKVIZZUSE-NFBKMPQASA-N 396.918 5.799 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2onc(-c3ccccc3)c12 20605867 OQEGUJCERYXHMZ-UHFFFAOYSA-N 399.233 5.650 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](CC[C@@]12C)[C@]1(C)CCCC[C@@H]1C[C@H]3O 257348061 AYPVMJMMFIKSHY-QVCFGDLGSA-N 388.680 7.469 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45C[C@@H](CC[C@]4(C)[C@@H]3CC[C@]12C)O5 257349455 OGFCLNUXHJXAOM-HQQCZVPESA-N 386.664 7.629 0 50 GKAA CC(C)c1ccc2c(Cl)c(C(=O)OCc3nnc4ccccc4n3)sc2c1 1875336370 YFIGKCKKQCYLTH-UHFFFAOYSA-N 397.887 5.373 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1Cl 1141006 PMKDFQDFKJILFD-UHFFFAOYSA-N 382.822 5.292 0 50 GKAA O=c1oc2cc(OCc3ccc(Cl)cc3Cl)ccc2c2c1CCCC2 1904861 VPABGOUIOCUOSS-UHFFFAOYSA-N 375.251 5.558 0 50 GKAA CC[C@H](C)c1ccc([C@@H](CC)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1 2789284 BNMPHXCQZIQITG-VBKZILBWSA-N 397.902 5.841 0 50 GKAA Clc1cc(Cl)cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1 2899330 WPJYJEPREFQDER-UHFFFAOYSA-N 397.330 7.528 0 50 GKAA CN1CCCC[C@H]1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 3825191 URKVBEKZCMUTQC-FQEVSTJZSA-N 382.507 5.510 0 50 GKAA biogenic,in-vitro CC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1 4343846 BMCOQLBJRKTNLQ-NBGIEHNGSA-N 385.532 6.786 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 4427583 SGHPXDLMYHPLOH-FYYLOGMGSA-N 390.870 5.591 0 50 GKAA CCOC(=O)[C@H](C(=O)N(C1CCCCC1)C1CCCCC1)C1CCCCC1 4975484 WPOWCYDIRHDPPU-NRFANRHFSA-N 377.569 5.240 0 50 GKAA CCC[C@@H](NC(=S)Nc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 5041271 ZPMVJCWSOXXVKA-AIRYCRCHSA-N 386.561 5.087 0 50 GKAA O=C(CC[C@@H]1CCCN(Cc2ccc(Cl)s2)C1)Nc1ccccc1F 11934864 HHOVNNGBIJEGAR-AWEZNQCLSA-N 380.916 5.172 0 50 GKAA CN(Cc1c(F)cccc1Cl)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101358068 ZWNKSKZJNRHFLT-NRFANRHFSA-N 380.850 5.005 0 50 GKAA C[C@H](NC(=O)c1c(Cl)cccc1Cl)c1ncc(C(F)(F)F)cc1Cl 114025489 POMJMNBIQHBBDC-ZETCQYMHSA-N 397.611 5.552 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@@H]3C[C@H](O)[C@@]12C 257356271 HDXFKPPIKDSQGU-WWDZPRRFSA-N 388.592 5.372 0 50 GKAA CC(C)[C@@H](C)/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 257357883 QOXPZVASXWSKKU-CSCIOKRISA-N 398.675 7.411 0 50 GKAA O=C(c1ccc(-c2nccc3ncccc23)cc1)N1CCCC[C@@H]1c1ccccn1 2356149033 GLIZVFUIQLJHEA-HSZRJFAPSA-N 394.478 5.059 0 50 GKAA Cc1ccc(OC(=O)COc2ccc3ccccc3c2Br)c(C)c1 1113751 SLFZKKAEQBMHTQ-UHFFFAOYSA-N 385.257 5.204 0 50 GKAA CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 1123863 WUHYTYHWXMRNFN-UHFFFAOYSA-N 388.467 5.112 0 50 GKAA Cc1cccc(OCC(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c1 1173341 GGEBJBBDULGMOK-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA C/C=C/C(=O)N1c2ccc(OCC)cc2-c2c(ssc2=S)C1(C)C 1189141 BUOMSOBZOUBCQN-FNORWQNLSA-N 377.556 5.763 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3sc4cc(C)ccc4c3Cl)n2)cc1 1200127 KMHNNBWIYPYKSQ-UHFFFAOYSA-N 398.940 6.547 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 1212927 XVHLAOXDEIGMFA-UHFFFAOYSA-N 377.831 5.144 0 50 GKAA COc1ccccc1C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 1514864 XSPSEYSOOYFHDH-UHFFFAOYSA-N 379.268 5.378 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 2934129 ULDXKQOFZVEROJ-UHFFFAOYSA-N 386.451 5.750 0 50 GKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)nc2c1 2986644 SYBHDTSBHTVRMV-UHFFFAOYSA-N 390.870 6.524 0 50 GKAA COc1ccc(Nc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1 3041421 ORYFINIOJAGADP-UHFFFAOYSA-N 387.283 5.420 0 50 GKAA CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@@H]2O)C(C)(C)CCC1 5766341 JPWPYTMXSXYUPG-XKILHPSWSA-N 386.576 6.548 0 50 GKAA biogenic,in-vivo CCc1ccc(C2=NN3[C@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1 6123943 OSJQSNOWWRLMIW-TZIWHRDSSA-N 399.332 5.537 0 50 GKAA CC(=O)c1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)c1 12303561 PALOYKJVGKIIJH-JOCHJYFZSA-N 391.490 5.017 0 50 GKAA Cc1ncsc1CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C(C)(C)C 12386636 VYYYWLICGIYQLX-OAQYLSRUSA-N 381.545 5.038 0 50 GKAA Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(Br)cc3)nc21 13961010 ZRSWWDUZFYDQEP-UHFFFAOYSA-N 378.220 5.213 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCCC[C@H]1CCc1ccccn1 67871719 XKJBQWRPRBZNAO-IBGZPJMESA-N 395.934 5.686 0 50 GKAA CN1N=C2/C(=C/c3ccccc3)CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccccc1 252428189 SPPOYKISQNMIHA-YNLVEQEMSA-N 393.534 5.245 0 50 GKAA CC1=CC2(CCN(C(=O)C3(Nc4ccc(C)c(C)c4)CCCCC3)CC2)OCC1 1704298836 KOIYCMPICZZNMG-UHFFFAOYSA-N 396.575 5.146 0 50 GKAA CCC(CC)[C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 1488080 SNFYYXUGUBUECJ-FQEVSTJZSA-N 377.517 5.657 0 50 GKAA investigational Cc1ccc(/C=C/C(=O)Oc2ccc3c(=O)c(-c4ccccc4)coc3c2)cc1 1915245 FZFGGSZNVOPMAG-SDNWHVSQSA-N 382.415 5.387 0 50 GKAA COC(C(=O)Nc1ccc(Cl)cc1Cl)(c1ccccc1)c1ccccc1 2784872 FGDOKSJFKGEPNP-UHFFFAOYSA-N 386.278 5.522 0 50 GKAA Cc1cccc(C)c1OCC(=O)Nc1cccc(-c2nc3ccccc3s2)c1 2850646 MTRQHFGRZMOEFJ-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA CCCCOc1ccc(Nc2cc(-n3cccn3)nc(-c3ccccc3)n2)cc1 2865125 HDROIWQENFMFAZ-UHFFFAOYSA-N 385.471 5.252 0 50 GKAA CCCCOc1ccc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 2893777 DWRTZTCCOSEOBJ-UHFFFAOYSA-N 392.465 5.207 0 50 GKAA CC(C)Cc1c2c(nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c13)CCCC2 3001468 GPWGNPCUIPQQKS-UHFFFAOYSA-N 398.959 5.840 0 50 GKAA O=C(c1cccc2ccccc12)[C@@H]1CCCN(Cc2cccc3cnccc23)C1 11817495 COMNVYYZHKSBLL-JOCHJYFZSA-N 380.491 5.483 0 50 GKAA CC(C)CN1CCC(C(=O)Nc2ccc(-c3cc4ccccc4[nH]3)cc2)CC1 12314207 JPBLBQSFZYHTOW-UHFFFAOYSA-N 375.516 5.141 0 50 GKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(O)c2)c1 19795039 SMFHGHUHKGJYSZ-VWLOTQADSA-N 384.479 5.030 0 50 GKAA CC(C)[C@@H](C)/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 90711977 OILXMJHPFNGGTO-HBJJOGNZSA-N 398.675 7.411 0 50 GKAA O=C(Oc1cncc2ccccc12)c1cn(CCCCCF)c2ccccc12 95803993 XKNJEXJJFATFLE-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro CN(Cc1cccc(Cl)c1Cl)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173706 XCEBSZAPPXIVCV-FQEVSTJZSA-N 397.305 5.519 0 50 GKAA O=C(NC1(c2cccc(C(F)(F)F)c2)CCC1)c1ncoc1-c1cccs1 170640720 RFZLTXJXVQJLKM-UHFFFAOYSA-N 392.402 5.231 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257355346 AHWOEMBXZXGDBQ-UJQCMXHLSA-N 396.659 7.619 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccc(N(C)C)cc1 997068 CWJSXABPTXTTTP-UHFFFAOYSA-N 381.479 5.529 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccccc3F)c3ccccc3n2)s1 1073537 XQJNDWIMFOWWTD-UHFFFAOYSA-N 376.456 5.917 0 50 GKAA O=C(C[C@H](c1ccccc1)[C@@H]1CCCCC1=O)c1ccc(Br)cc1 1195406 LHRYLAMXYHUNRE-RBUKOAKNSA-N 385.301 5.565 0 50 GKAA O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2o1 1893465 GHAKAVFMBDHNRO-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA COc1ccc(-c2nnc(SC(F)F)n2-c2ccccc2C(C)C)cc1 2841727 AUDYWPXSONWTCS-UHFFFAOYSA-N 375.444 5.381 0 50 GKAA CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2Cc2ccccc2Cl)CO1 2860828 AZNHSEBXSRCQKW-UHFFFAOYSA-N 396.943 5.833 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCCC[C@@H]1c1nccs1 12592062 XMGWCIWWQYEQJB-OAQYLSRUSA-N 389.524 5.987 0 50 GKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@H]1O[C@H]2c1cccc(C(F)(F)F)c1 15022010 LQWXTPZEKJJKFX-KLHJMIIUSA-N 392.417 5.868 0 50 GKAA COc1cccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)c1 20605369 BBPXMESFGXELKU-UHFFFAOYSA-N 387.336 5.254 0 50 GKAA c1ccc(-c2ccc(-c3csc(-c4cc(-c5ccccc5)ccn4)n3)cc2)cc1 98071627 VMTLWMDKPVRQEX-UHFFFAOYSA-N 390.511 7.206 0 50 GKAA CC(C)CCC[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 256112347 UIMGHSAOLFTOBF-REBUVGRLSA-N 386.664 7.389 0 50 GKAA O=C(N[C@@H]1CC[C@H](Cc2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866489 MUMOLZWRIIZWHG-JHMKDJTOSA-N 382.935 5.297 0 50 GKAA O=C(c1cccc2cc(O)ccc12)N1CC[C@@H](c2cccc(C(F)(F)F)c2)C1 2325873512 JWRPYRCOWAJXRJ-MRXNPFEDSA-N 385.385 5.194 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Oc1ccccc1C(=O)OCCC(C)C 641454 LSSBLJDDPDHNOA-UHFFFAOYSA-N 391.851 5.162 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1ccccc1Br 723732 WYXUKHXMCDNFGC-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA COc1ccc(-c2csc3ncnc(Oc4cccc5cccnc45)c23)cc1 948523 YTBINUHCPHZIHI-UHFFFAOYSA-N 385.448 5.707 0 50 GKAA COC(=O)c1ccc(C)c(NC(=O)c2sc3cccc(F)c3c2Cl)c1 1056686 SCTOSPREXLYQHG-UHFFFAOYSA-N 377.824 5.041 0 50 GKAA O=C(COc1ccccc1Cl)Nc1ccc(-c2nc3ccccc3s2)cc1 1200546 VKNHUJFWOVRCRK-UHFFFAOYSA-N 394.883 5.634 0 50 GKAA Cc1ccc(-c2ccc(OCC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1 1779411 HRYSYQLTIGFDHU-UHFFFAOYSA-N 385.385 5.698 0 50 GKAA O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(Cl)c1 2062917 AHWFCQYLKBXWJH-UHFFFAOYSA-N 395.456 5.754 0 50 GKAA CN(C)c1ccccc1[C@@H](c1ccc(Cl)cc1)[C@]1(C)OC(=O)c2ccccc21 2166135 LBAQYUWVKQQMEZ-ISKFKSNPSA-N 391.898 5.624 0 50 GKAA CC(C)(c1cccc(-c2ccccc2O)c1)c1cccc(-c2ccccc2O)c1 2564436 TYVDNICDDQEMQA-UHFFFAOYSA-N 380.487 6.758 0 50 GKAA O=C(CSc1ccc(Br)cc1)Nc1cccc(Cl)c1Cl 2837121 VBPIALSYGFWPFD-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N[C@@H](C)[C@@H]3CCCO3)cc(-c3ccccc3)nc12 2867464 HXCPNLHYIOIFNZ-BTYIYWSLSA-N 394.902 5.161 0 50 GKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1nnc(-c2cccs2)s1 6281322 QVVGAGANDKXCAD-UHFFFAOYSA-N 393.921 5.026 0 50 GKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN23)c1 12194810 XZRJSZJWPKTUTQ-XLIONFOSSA-N 385.250 5.829 0 50 GKAA COc1ccccc1-c1cc(C(F)F)c2c(C)nn(-c3ccccc3F)c2n1 20615311 VXYJCBDEWXLLAR-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA C[C@H](Cc1cccnc1)OC(=O)[C@H]1CCCO[C@@H]1c1ccc(Cl)cc1Cl 170594816 GLAFRNPXZCLPDI-XVGQJIODSA-N 394.298 5.031 0 50 GKAA O=C(O)c1cc(Cl)cc2c1[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccc(F)c(F)c1)N2 245256093 NOBCPIABFOJRDO-VEGYWXPXSA-N 389.829 5.613 0 50 GKAA Cc1cccc(C(=O)NC[C@@H](c2ccccc2Cl)c2c[nH]c3ccccc23)c1 1857798836 CUGBOGYRLXTFPR-FQEVSTJZSA-N 388.898 5.692 0 50 GKAA CCCCCn1nc(-c2ccc(Oc3ccccc3)cc2)nc1CC(C)(C)OC 1875349103 MPZNYTIXVXEOCD-UHFFFAOYSA-N 393.531 5.895 0 50 GKAA O=C(c1cc(O)nc2ccccc12)N1CCC[C@H]1c1cc(Cl)cc(Cl)c1 2325869755 ZTXYUKBSJPCTIH-SFHVURJKSA-N 387.266 5.225 0 50 GKAA CCc1ccc(OCc2ccc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)o2)cc1 1083451 XJYKLSVEMHXMQA-INIZCTEOSA-N 393.458 5.542 0 50 GKAA CC(C)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1 1178719 HTKMXVVGBCFTFI-UHFFFAOYSA-N 399.288 5.115 0 50 GKAA COc1ccc(-c2noc(-c3cc(-c4ccccc4)nc4ccccc34)n2)cc1 3001080 DBRHXOXAEZAHDL-UHFFFAOYSA-N 379.419 5.627 0 50 GKAA O=C(Oc1cccc(-c2ccccc2)c1)c1ccc(/C=C/c2ccccc2)cc1 3129709 SVSLPBCDWYSZDB-CCEZHUSRSA-N 376.455 6.743 0 50 GKAA CC[C@](C)(OC(=O)c1ccc(Br)cc1)C(C)(C)c1ccccc1 3132602 DXAGXSFEDDTBTC-FQEVSTJZSA-N 375.306 5.752 0 50 GKAA COc1ccc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)c(F)c1 12713758 DXLFRNGZJBJBAD-INIZCTEOSA-N 389.474 5.332 0 50 GKAA Cc1cc(NC(=O)N2CCC[C@H]2c2cc(C(C)C)no2)ccc1Br 35511474 QRZYREQXFKYXAE-INIZCTEOSA-N 392.297 5.238 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(CC)c3)cc2)n1 72119349 UZJDICGGFRVDET-UHFFFAOYSA-N 390.491 5.167 0 50 GKAA C[C@H]1CCC[C@H](C)N1CCNP(=O)(Oc1ccccc1)Oc1ccccc1 96027500 RDFWOECWYVABKX-OALUTQOASA-N 388.448 5.105 0 50 GKAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1 100554694 DXWNEBLAIMZSMI-BSWISCRUSA-N 383.447 5.168 0 50 GKAA Cc1cc(C(=O)N2CCC(C)CC2)ccc1NCc1csc(C(C)(C)C)n1 170658310 QOHULTOJBXMRRC-UHFFFAOYSA-N 385.577 5.233 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1nccs1 971701 DJUZJFQZNIJOJW-UHFFFAOYSA-N 393.493 5.196 0 50 GKAA CC1=CC(C)(C)N(C(=O)CSc2nc3ccccc3o2)c2cc(C)ccc21 1154133 SBDLFUUWMBBFHX-UHFFFAOYSA-N 378.497 5.457 0 50 GKAA CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21 1628132 FYXWDSGGZAMYFZ-UHFFFAOYSA-N 391.585 6.252 0 50 GKAA in-man C[C@H]1C[C@H](N(C(=O)c2ccccc2Cl)c2ccccc2)c2ccccc2N1 1795154 YVVXFSUFBIJTJU-AOMKIAJQSA-N 376.887 5.932 0 50 GKAA CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)ccc1O 2220072 KRVSBZUFHJGKCY-OAQYLSRUSA-N 394.858 5.215 0 50 GKAA CCc1cc(=O)oc2cc(OCc3ccccc3Br)c(Cl)cc12 2994606 NHHFMAKBIBYMMU-UHFFFAOYSA-N 393.664 5.350 0 50 GKAA C[C@H](Oc1ccc(F)cc1)c1ccc(C(=O)[C@@H](C)Oc2ccc(F)cc2)cn1 6201069 UAIBXYCWQNAVSG-LSDHHAIUSA-N 383.394 5.150 0 50 GKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCOc2ccccc2C1 12112182 BRILHUQHGUSLTR-UHFFFAOYSA-N 388.389 5.063 0 50 GKAA Cc1ccc(C(=O)N(Cc2ccc(OC[C@@H]3CC=CCC3)cc2)C2CC2)cc1 14993407 XTIDNYIOZOHWHW-OAQYLSRUSA-N 375.512 5.535 0 50 GKAA O=C(CC[C@H]1CCCN(Cc2sc3ccccc3c2Cl)C1)N1CCCC1 15079378 ONQJRSPXJULCRX-MRXNPFEDSA-N 390.980 5.169 0 50 GKAA COc1ccc(C)cc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 951428 RXAZCRCNSCKNAY-UHFFFAOYSA-N 389.495 5.347 0 50 GKAA COc1cccc(OC)c1C(=O)Nc1ccc(OCc2ccccc2Cl)cc1 1141057 FPAYNJYPCOVVBV-UHFFFAOYSA-N 397.858 5.189 0 50 GKAA CCc1ccc(-n2nc3ccc(NC(=O)c4ccc(C)cc4Cl)cc3n2)cc1 1145887 BALRWPFQXBQIOJ-UHFFFAOYSA-N 390.874 5.197 0 50 GKAA CCc1ccc([C@H](C)NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 2105008 FVJUVUIMXKCMPJ-FDDCHVKYSA-N 375.537 5.960 0 50 GKAA C[C@H]1CCCN(CCCCOc2ccc3ccccc3c2Br)C1 2822120 GUTDENZXJUCIJA-INIZCTEOSA-N 376.338 5.493 0 50 GKAA CCCc1ccc(C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1 2931670 YHHMAILEJNEKCD-YADARESESA-N 384.523 6.231 0 50 GKAA Cc1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1Cl 3016905 OARFENXJGHGLGJ-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cccc2ccccc12 3086036 NWEBHAYEMWUSBA-UHFFFAOYSA-N 398.306 6.521 0 50 GKAA CC(=O)Oc1ccc(-c2csc(Nc3cccc(Cl)c3Cl)n2)cc1 5065197 HOTHJUAIQBCOFU-UHFFFAOYSA-N 379.268 5.786 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3cccc(C)c3n2)cc1C 6789495 LOWKIUZXYNADOQ-IRXDYDNUSA-N 386.539 5.945 0 50 GKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)C3C(C)(C)C3(C)C)C2)c1 11880490 KCACXCHPSKFDAU-IBGZPJMESA-N 391.559 5.149 0 50 GKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 12196322 SVPQGXZTUGEPQE-NQIIRXRSSA-N 396.899 5.652 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H]5C[C@]4(C=NO5)[C@H]3CC[C@@]21C 118915748 HDHGWPLBZGZAAW-VWHLHOJFSA-N 399.663 7.472 0 50 GKAA COc1ccc2oc([C@H](C)NC(=O)[C@@H]3CCCO[C@H]3c3ccccc3)c(C)c2c1 252514755 DHWRAXAIODYMCT-QUZZAMIASA-N 393.483 5.095 0 50 GKAA CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@](C)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 253612554 WDZHDVCCYZLFGX-VRGUFOAXSA-N 388.548 5.203 0 50 GKAA CC(C)[C@@H](C)/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 257357886 QOXPZVASXWSKKU-VTGSSTJASA-N 398.675 7.411 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3c(Cl)cccc23)c2ccccc21 299817146 HDEHWWPFRITSLL-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro Cc1cc(C(=O)OCc2ccccc2CC(C)C)nn1-c1ccc(Cl)cc1 1875343226 UQEHRDSTXJDLKK-UHFFFAOYSA-N 382.891 5.390 0 50 GKAA CC1(C)Cc2nc(CN3CCO[C@](C)(c4ccccc4)C3)sc2C(C)(C)C1 1875356144 HFMXXDJHOGLNHZ-QHCPKHFHSA-N 384.589 5.141 0 50 GKAA COc1ccc(I)c(OC)c1[C@H](c1ccccc1)C(C)C 641421 VDBHEJLFXNVFST-INIZCTEOSA-N 396.268 5.096 0 50 GKAA COc1ccc(CCCC(=O)Nc2ccc(Br)c(C)c2)cc1C 685630 GNLILCFKKOKSOA-UHFFFAOYSA-N 376.294 5.036 0 50 GKAA CCN(CC)C(=O)c1sc2nc(-c3ccccc3)cc(C(F)(F)F)c2c1N 908427 WNFBFNAOFCXDDM-UHFFFAOYSA-N 393.434 5.046 0 50 GKAA Cc1ccc(NC(=O)c2ccc(COc3cc(C)ccc3C(C)C)o2)c(C)c1 999783 IUSBQWSARFQVLD-UHFFFAOYSA-N 377.484 6.160 0 50 GKAA O=C(OC1CCCCC1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1781059 OQKZBKQZKXVUJS-UHFFFAOYSA-N 392.282 5.735 0 50 GKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1OC 2292856 GDQRIMDLFSTATI-OAQYLSRUSA-N 394.858 5.128 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccccc1-c1nc2ccccc2s1 2861775 WZRZYDHVUWCVOM-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA c1cc2cc(c1)-c1cccc(c1)CSCc1ccc(c3ccccc13)CSC2 4532749 LZKLITJQQHVKCX-UHFFFAOYSA-N 398.596 7.687 0 50 GKAA COc1cc(OC)c2c(C(F)(F)F)cc(-c3ccc4ccccc4c3)nc2c1 4541750 KVOAAWJPLSYANN-UHFFFAOYSA-N 383.369 6.091 0 50 GKAA COc1cc2c(cc1NC(=O)c1c(C)nn(C(F)F)c1C)oc1ccccc12 4652124 VZSVNAULYJTBMY-UHFFFAOYSA-N 385.370 5.055 0 50 GKAA Cc1ccc(Cn2nc(C)c(NC(=O)Nc3cc(Cl)ccc3C)c2C)cc1 13331388 NEGLDGUTKOSMJO-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1 68267183 WCIGMFCFPXZRMQ-UHFFFAOYSA-N 399.425 5.114 0 50 GKAA in-vitro Clc1ccc([C@H]2CN(c3ccc(-c4ccccc4)nn3)CCO2)cc1Cl 72431095 SBJOVQLQTCLLTN-LJQANCHMSA-N 386.282 5.028 0 50 GKAA C[C@H](NC(=S)N(Cc1c(F)cccc1F)C1CC1)c1cc2ccccc2o1 253392526 BECVVSXRFQBFGS-ZDUSSCGKSA-N 386.467 5.311 0 50 GKAA 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]3CC[C@@]12C 253537638 YXZVCZUDUJEPPK-FEOCOELRSA-N 390.608 5.596 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2N(C)c2ccccc2)c2c(c1)[C@@H](C)CCN2 2325841705 DKZQQWIAHNTWDA-SFHVURJKSA-N 385.511 5.934 0 50 GKAA COc1c(C(=O)N[C@H](C)c2ccc(Br)cc2)ccc2ccccc12 1159427 DETXTTHTFVZJOZ-CYBMUJFWSA-N 384.273 5.102 0 50 GKAA CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1 1164962 XFNJRWXHJDHJBD-UHFFFAOYSA-N 387.479 5.233 0 50 GKAA Cc1ccc(OCCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 1914128 WZKBGTRRNWKUHS-UHFFFAOYSA-N 385.813 5.773 0 50 GKAA CC(=O)O[C@H]1c2cc(C)ccc2N[C@H](c2ccc(Cl)cc2Cl)C1(C)C 2138507 QCQAYMYUDXYUKY-MOPGFXCFSA-N 378.299 6.099 0 50 GKAA COc1cc2c(cc1OCc1ccccc1)CN=C2Cc1ccc(C(C)=O)cc1 3122423 SCOCLVIAXISZAD-UHFFFAOYSA-N 385.463 5.022 0 50 GKAA C(=C/c1ccc2ccccc2n1)\c1ccc(/C=C/c2ccc3ccccc3n2)cc1 4016008 DJDHBLKJOAHWQU-HBKJEHTGSA-N 384.482 7.124 0 50 GKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc(C(=O)c2ccccc2)cc1 4725120 UMOALIWSKZJBQF-UHFFFAOYSA-N 391.426 6.069 0 50 GKAA CCC(CC)N1CCC[C@@H](C(=O)Nc2ccccc2-c2ccc(OC)cc2)C1 12195719 PIQBFBODJKOJST-LJQANCHMSA-N 380.532 5.201 0 50 GKAA O=C(O)c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1 13831230 YSGDXEKQTNMRQN-UHFFFAOYSA-N 398.502 6.378 0 50 GKAA in-vitro Cc1ccsc1CNc1nc(C)c(-c2ccn(Cc3ccccc3)n2)s1 14986474 JXWQPLZPPLENRX-UHFFFAOYSA-N 380.542 5.345 0 50 GKAA CC1(C)c2cc(Br)ccc2-c2ccc(I)cc21 34633349 LOXUVZPMEXKUEJ-UHFFFAOYSA-N 399.069 5.360 0 50 GKAA Cc1c(CS(C)(=O)=O)cccc1NCc1ccc(-c2ccccc2Cl)o1 116924997 OFBLTKQIHCRRLV-UHFFFAOYSA-N 389.904 5.065 0 50 GKAA CN(C)C(=O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1 1875357912 BMIHPJIMCWBFGU-UHFFFAOYSA-N 386.373 5.262 0 50 GKAA Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccccc1Cl 640868 DYJVSUWZJVXIHG-UHFFFAOYSA-N 375.049 5.675 0 50 GKAA COc1cc2c(cc1OC)C1(CCCCC1)CN(CCCc1ccccc1)C2 755137 BHSKJTRDRSIRGF-UHFFFAOYSA-N 379.544 5.354 0 50 GKAA O=C1c2cccc(Oc3ccc(Cl)cc3)c2C(=O)N1c1cccc2ccccc12 1146168 QZTFTZFIDJPGMC-UHFFFAOYSA-N 399.833 6.086 0 50 GKAA S=C(c1cn(CCOc2ccc(Cl)cc2)c2ccccc12)N1CCCC1 1155410 MISTZXDLYOAYTC-UHFFFAOYSA-N 384.932 5.145 0 50 GKAA COc1cc(SC)ccc1C(=O)Nc1ccc(OCc2ccccc2)cc1 1183203 FGXUWMDEUBMOSX-UHFFFAOYSA-N 379.481 5.248 0 50 GKAA CCOP(=O)(OCC)c1nc2ccccc2c(Nc2ccccc2)c1Cl 2701439 VDCSSFPKHGHAJD-UHFFFAOYSA-N 390.807 5.523 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 2850483 KWVAUUPNCRAMFL-ZIAGYGMSSA-N 376.294 5.369 0 50 GKAA CC(=O)c1cccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(O)c2)c1 19789220 DLXBXZOVDQFKKR-AREMUKBSSA-N 396.490 5.224 0 50 GKAA c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1 37866044 USWLOKMMUTWFMD-UHFFFAOYSA-N 392.487 5.996 0 50 GKAA in-vitro CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1 143177369 RUVJPNVFEJBXNA-UHFFFAOYSA-N 377.387 5.673 0 50 GKAA Cc1ccc(CN(C)C(=O)Nc2cccc(COCc3ccco3)c2)cc1F 252481857 CTYYZBRKFWHXNF-UHFFFAOYSA-N 382.435 5.108 0 50 GKAA Cc1c([C@H](C)NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)cnn1C(C)C 252523196 CAXLEUOBLTXRFX-INIZCTEOSA-N 394.494 5.015 0 50 GKAA Cc1sc(CCNC(=O)c2cccc(Cl)c2Cl)nc1-c1ccccc1 461495347 GBHGFULBAODFFR-UHFFFAOYSA-N 391.323 5.398 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccco1 888090863 XWZXVZILXCIYHO-ZKMPZPQNSA-N 379.544 5.843 0 50 GKAA CSc1ccc2c(C)cc(NC[C@@H]3CCCN(Cc4ccco4)C3)nc2c1 1704298186 GVSCTHNAEYQBPR-KRWDZBQOSA-N 381.545 5.182 0 50 GKAA COc1ccc(CC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1 692377 ASQDMJOZQAMDMR-UHFFFAOYSA-N 392.842 5.338 0 50 GKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 851336 ZBYBTAOQJQRRNB-PRHODGIISA-N 386.628 5.889 0 50 GKAA COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)c(C(F)(F)F)oc2c1 947505 CRHKJNXESHRJPA-UHFFFAOYSA-N 386.325 5.766 0 50 GKAA COc1cccc([C@@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)c1 1177840 JZPDNXRVGAOZBS-QFIPXVFZSA-N 392.405 5.057 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2)cc1 1188115 ORJCXODKGNCHNK-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA CCCCc1ccc(-c2csc(NC(=O)COc3ccc(C)c(C)c3)n2)cc1 2105357 CMFMWAQDKQXSQY-UHFFFAOYSA-N 394.540 5.787 0 50 GKAA COC(=O)c1c(NC(=O)[C@]2(C)CC2(Cl)Cl)sc(C)c1-c1ccccc1 2763053 IYTUSHSDADWFPI-KRWDZBQOSA-N 398.311 5.033 0 50 GKAA CC(C)(C)c1ccc2oc(-c3ccc(NC(=O)c4ccccc4F)cc3)nc2c1 2893038 LVIDUOWYZFNABI-UHFFFAOYSA-N 388.442 6.184 0 50 GKAA COc1ccccc1OCCCCOc1c(Cl)cc(Cl)cc1Cl 2985377 FEXMHOPNHXAPIT-UHFFFAOYSA-N 375.679 5.893 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)C12CC3CC(CC(C3)C1)C2 4021682 FNGNLSNEOJWXQY-UHFFFAOYSA-N 388.536 6.118 0 50 GKAA COc1cccc(-n2c(/C=C/c3ccc(C(C)C)cc3)nc3ccccc3c2=O)c1 4889254 ADHUAGZXBFZMKS-DTQAZKPQSA-N 396.490 5.688 0 50 GKAA CCC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(OC)c(OC)c3)=NN12 5591520 IDZWPEFKFRCPQU-UWJYYQICSA-N 386.879 5.027 0 50 GKAA CN(Cc1csc(-c2ccccc2)n1)Cc1nc(-c2cccc(Cl)c2)no1 19744157 JXKQMXUVQGRAPC-UHFFFAOYSA-N 396.903 5.146 0 50 GKAA O=C(Nc1ccc(Br)cc1F)N1CCC[C@@H]1c1ccccc1F 36620931 LVMASJFJKMAOCM-MRXNPFEDSA-N 381.220 5.096 0 50 GKAA Cc1nccc(-c2ccccc2)c1-c1nc(C(F)(F)F)cn1-c1ccccc1 72447035 YYURFKAKLKVOMU-UHFFFAOYSA-N 379.385 5.929 0 50 GKAA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2I 254704043 DHZJEYGWSNDRGN-CWTKERLFSA-N 398.328 5.239 0 50 GKAA CCc1ccc(CN(C)C(=O)c2cccc(-c3cn(C(F)F)nc3C)c2)cc1 299783422 UNGNPEMWWCHTQC-UHFFFAOYSA-N 383.442 5.088 0 50 GKAA O=C(CCCC(=O)Nc1ccc(F)c(Cl)c1)Nc1ccc(F)c(Cl)c1 656455 ILANSNQNZHYCAO-UHFFFAOYSA-N 387.213 5.019 0 50 GKAA CCOc1ccc2c(=O)c(Oc3ccc(OC)cc3)c(C(F)(F)F)oc2c1 703466 VHENIVNGCUZTIV-UHFFFAOYSA-N 380.318 5.011 0 50 GKAA O=C(/C=C/c1cccs1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 945442 KVNCUQKGIUJXJB-VOTSOKGWSA-N 394.443 5.466 0 50 GKAA Cc1ccccc1C(=O)Nc1cccc(O[C@@H](C)C(=O)c2cccc(Cl)c2)c1 993004 UHHDYBUISAGCOC-INIZCTEOSA-N 393.870 5.551 0 50 GKAA CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1 1002551 NQKFERYDSGELAX-FGZHOGPDSA-N 391.490 5.110 0 50 GKAA Cc1cc(C)c2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1cccnc1 1074293 UJDBQIGSKCXTDD-UHFFFAOYSA-N 398.578 6.113 0 50 GKAA C[C@@H]1CCCCN1C(=O)c1ccc(COc2ccccc2Br)cc1 1143512 BXNHJKBTBXFEHP-OAHLLOKOSA-N 388.305 5.043 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cc(Cl)c(Cl)cc1Cl 2493895 KTSMRXLYXOLLEW-UHFFFAOYSA-N 399.488 5.971 0 50 GKAA Cc1nn(Cc2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)o2)c(C)c1Cl 2762595 ULERPUFVVRHIFC-UHFFFAOYSA-N 398.677 5.354 0 50 GKAA Cc1cc(C(=O)Nc2scc(-c3ccc(CC(C)C)cc3)c2C(N)=O)c(C)o1 2789312 UGDBCYVEKAMAPS-UHFFFAOYSA-N 396.512 5.175 0 50 GKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1ccc2c(c1)OCO2 2858996 XNCFQHFMQFWUDK-UHFFFAOYSA-N 388.448 5.253 0 50 GKAA Cc1ccc(-c2nc3scc(-c4ccc(Br)cc4)c3c(=O)o2)cc1 2912331 UALZAYLEALCDNJ-UHFFFAOYSA-N 398.281 5.654 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(N2CCCCC2)cc1 2970506 CVMKJNJOJVZZJA-UHFFFAOYSA-N 393.314 5.310 0 50 GKAA C[C@]12CC[C@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 4026555 UYIFTLBWAOGQBI-BLXXFGQISA-N 376.496 5.123 0 50 GKAA in-man COc1ccc(CCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1Cl 4542054 CVNRSEJSFYMGMD-UHFFFAOYSA-N 377.871 5.491 0 50 GKAA Cc1ccc(NC(=O)c2ccccc2Cl)cc1NC(=O)c1ccc(Cl)cc1 4810693 NCFVMBJWJLFGFJ-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA COc1ccc2ncc3c(-c4ccccc4)nn(-c4ccc(C)c(C)c4)c3c2c1 4969928 AMQYDWJAYANDHC-UHFFFAOYSA-N 379.463 5.866 0 50 GKAA O=C1[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1C1CCCCC1 13154060 LIEUJQSFQRGXRZ-UEQSERJNSA-N 385.507 5.058 0 50 GKAA aggregator O=C(O)c1ccc(Sc2cccc(OCc3ccc4ccccc4n3)c2)cc1 45068704 VNKLFPHQSABWGE-UHFFFAOYSA-N 387.460 5.663 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(Cl)c2N(C)C)cc1Oc1ccncc1 170627081 HPIBYAKISZOQPQ-UHFFFAOYSA-N 381.863 5.154 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cccs3)C[C@@H]12 253508539 VBRMEHQXAMZRMQ-PPCVKAGHSA-N 386.601 5.506 0 50 GKAA O=C(Nc1nnc(-c2ccc(OC(F)F)cc2)s1)c1cccc2ccccc12 1775975025 BFHCRHIIPQSHEF-UHFFFAOYSA-N 397.406 5.212 0 50 GKAA Cc1cc(Br)ncc1NC(=O)c1csc(C2CCCCC2)c1 2325840575 GRTHGSPGVNTQGT-UHFFFAOYSA-N 379.323 5.514 0 50 GKAA COc1cccc(C[C@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1 852958 OTPWVDXGWFKWTA-QGZVFWFLSA-N 382.467 5.017 0 50 GKAA O=C(CSc1cccc2cccnc12)Nc1ccc(OC(F)(F)Cl)cc1 970045 WIUQZRYSLXVVPA-UHFFFAOYSA-N 394.830 5.134 0 50 GKAA Cc1c(OCc2c(F)cccc2Cl)ccc2c(C(F)(F)F)cc(=O)oc12 1164917 ZHHRKPLBOYPXMB-UHFFFAOYSA-N 386.728 5.492 0 50 GKAA CCCCc1ccc(-n2sc3c(c2=S)-c2cccc(C)c2NC3(C)C)cc1 2060918 LOAAJHUHYAFBJV-UHFFFAOYSA-N 394.609 7.247 0 50 GKAA COc1ccccc1[C@@]1(C)CCc2oc3ccc(Cl)cc3c2-c2oc(C)cc21 2070769 KNKJGTZJXYKLPX-XMMPIXPASA-N 392.882 6.915 0 50 GKAA biogenic Cc1ccc2nc(-c3ccccc3)cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c2c1 2079431 CYFKGPIDGLXLTF-GOSISDBHSA-N 395.458 5.638 0 50 GKAA CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCc1ccccc1-3 2297538 HWMIZGWLSRZVDI-UHFFFAOYSA-N 382.554 5.451 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1)c1ccccc1 2915638 ZOSLCPSZJMYIGP-UHFFFAOYSA-N 390.895 6.383 0 50 GKAA Cc1cc(C)c(CSc2nnc(-c3ccc(Cl)cc3Cl)o2)c(C)c1 2964615 YSXBRUKPJOFBRT-UHFFFAOYSA-N 379.312 6.261 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1ccc(N2CCCCC2)cc1 2969946 JRYAELSMBGUXHQ-VZUCSPMQSA-N 375.299 5.636 0 50 GKAA COc1cc(C)ccc1OCCCCOc1ccc(C)cc1Br 2985270 ANLJDFARBIBIKY-UHFFFAOYSA-N 379.294 5.313 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccccc2F)cc1 6048153 ATVYIZLNFPIXMI-LADGPHEKSA-N 388.442 5.467 0 50 GKAA CCCCCC(=O)N[C@@H](Sc1nc2ccccc2[nH]1)C(Cl)(Cl)Cl 7036573 JTYCCAXNQYGRIR-ZDUSSCGKSA-N 394.755 5.048 0 50 GKAA Cc1c([C@H](C)NCc2cccc(OCc3ccccc3)c2)cnn1-c1ccccc1 12476079 ALFHSBRLQQHFBI-FQEVSTJZSA-N 397.522 5.611 0 50 GKAA Clc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1CCCn1cccn1 19835438 PIQAXVNNAWKYRJ-QHCPKHFHSA-N 390.918 5.056 0 50 GKAA CCn1ncc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)c1C 20604136 AZDKOBNRALXGKT-UHFFFAOYSA-N 393.441 5.427 0 50 GKAA Nc1ccc(C2(c3ccc(N)c(F)c3)c3ccccc3-c3ccccc32)cc1F 44069239 RXNKCIBVUNMMAD-UHFFFAOYSA-N 384.429 5.492 0 50 GKAA in-vitro C1=C(c2ccccc2)[C@H]2c3ccccc3C=C(c3ccccc3)[C@H]2c2ccccc21 71785356 HKFMBGCYVMPPML-LOYHVIPDSA-N 382.506 7.662 0 50 GKAA CSc1ccc2c(C)cc(N3CCC[C@@H](c4nccn4C(C)C)C3)nc2c1 95525609 OHFFZHWKKYGSGM-QGZVFWFLSA-N 380.561 5.427 0 50 GKAA CCCCCCOc1ccc(CN2CCN3CCC[C@H]3[C@H]2C2CCCCC2)cc1 248241876 FGSAFUBNHSXEAM-IZZNHLLZSA-N 398.635 5.875 0 50 GKAA O=C(NCCc1ccc(Cl)c(Cl)c1)c1c[nH]nc1-c1ccc(Cl)cc1 2325822803 PSXRYQNIABOYDQ-UHFFFAOYSA-N 394.689 5.009 0 50 GKAA Cc1c(CCNC(=O)c2ccccc2F)c2ccccc2n1Cc1ccccc1 860649 KCUACXRXNJHOFW-UHFFFAOYSA-N 386.470 5.110 0 50 GKAA O=C(CSc1nc2ccccc2s1)Nc1ccc(Oc2ccccc2)cc1 1107355 NOUCHAOLTQCYNE-UHFFFAOYSA-N 392.505 5.819 0 50 GKAA Cc1ccc(C(=O)NC(=S)Nc2nc3cc(Cl)c(C)cc3s2)c(C)c1 1110209 YNJXWMQJVNZRNA-UHFFFAOYSA-N 389.933 5.002 0 50 GKAA Cc1ccc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)cc1 2805540 PYPYSKWMKBOEBW-UHFFFAOYSA-N 385.492 5.336 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)CSCc1ccccc1Br 2855988 FTNDLXSUFAJJLW-UHFFFAOYSA-N 392.362 5.753 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)C(Cl)(Cl)Cl)c3)oc2c1 2979230 UMBGPFYIDFTECV-UHFFFAOYSA-N 383.662 5.420 0 50 GKAA O=C(/C=C/c1ccc(-c2ccccc2Cl)o1)Nc1ccc(Cl)cc1Cl 4542951 MSNDRYQVXQNZIM-JXMROGBWSA-N 392.669 6.559 0 50 GKAA CCOc1cccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)c1O 4560214 RNNBMJLWLLBRES-UHFFFAOYSA-N 382.463 5.934 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc(NC(=O)c2cccs2)c1 5064174 FWTKUGQIIZTBSJ-UHFFFAOYSA-N 394.540 5.545 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1F)c1sc2cccc(F)c2c1Cl 6861923 WSDQQSVCJRQUTC-UHFFFAOYSA-N 391.748 6.104 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3C2CCCCC2)cc1 13616527 OCQDWNCHIIVUKH-GMAHTHKFSA-N 396.918 5.799 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccccc3)CCC[C@]21C 16949729 CBLMOOKPRRHEJH-ZONZVBGPSA-N 375.600 6.610 0 50 GKAA CC(C)n1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccs1 17078415 LTNSZSOBWHQSEW-UHFFFAOYSA-N 384.357 6.187 0 50 GKAA CCCCCn1cc(C(=O)c2ccc(CCC)c3ccccc23)c2ccccc21 43076218 AKGUMDFQXWZHHS-UHFFFAOYSA-N 383.535 7.168 0 50 GKAA in-vitro CCOC(=O)Nc1sc(NC(=O)c2cccc(F)c2)nc1-c1ccc(C)cc1 170623748 DSTMPRDQTMHFIE-UHFFFAOYSA-N 399.447 5.078 0 50 GKAA COC[C@@H]1C[C@H]1c1nc(-c2ccc(C(C)(C)C)cc2)nn1[C@H]1CCCSC1 1875348970 ISZIJOLVPCEDCC-YTQUADARSA-N 385.577 5.061 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc([C@@H]2CCCO2)n1 2325743460 BMZDGXWCGIVSSD-FQEVSTJZSA-N 393.464 5.180 0 50 GKAA COC(=O)c1ccccc1NC(=O)N1c2ccccc2Sc2ccccc21 719588 SEFPOGFGLQJCNQ-UHFFFAOYSA-N 376.437 5.308 0 50 GKAA aggregator,biogenic COc1ccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)cc1OC 1175281 RUUGDLUAHWTITM-UHFFFAOYSA-N 390.483 5.048 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ncc(C(F)(F)F)cc1Cl 1192327 HFQGMXKVRMIEAV-UHFFFAOYSA-N 384.572 5.705 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nnc(CSc2ccccc2)s1 2358028 ZCMUOKXWPVJINJ-UHFFFAOYSA-N 376.894 5.128 0 50 GKAA CC(C)N(Cc1ccccc1)C(=O)CCCOc1ccc(Cl)cc1Cl 2742532 ZLQGLOXLJVZYSF-UHFFFAOYSA-N 380.315 5.590 0 50 GKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc(C)cc(C)c1 2858525 TYCMCIWGBACTIS-UHFFFAOYSA-N 388.492 5.841 0 50 GKAA O=C(Nc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1ccccc1Cl 2957171 OKYUJZQDBSZTCU-UHFFFAOYSA-N 390.895 6.383 0 50 GKAA aggregator Cc1ccccc1NC(=O)c1cc(-c2ccccc2)nc2c(C)c(Cl)ccc12 4553942 YBUVZUOBDCSTSK-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CCCCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCCC)cc2)cc1 4774976 BGUPPTZHROQIDH-UHFFFAOYSA-N 398.503 5.975 0 50 GKAA CSc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)NCCC2=CCCCC2)cc1 12037705 MPJYYXWLRMMEOE-QFIPXVFZSA-N 398.616 5.017 0 50 GKAA CN(Cc1ccc(-c2nc(O)cc(C(F)F)n2)cc1)[C@@H]1CCCc2ccccc21 23129408 UHCPHOMBDIEYGJ-HXUWFJFHSA-N 395.453 5.296 0 50 GKAA CCOC(=O)c1sc(-c2ccc(OC(F)(F)F)cc2)nc1-c1ccccc1 219038766 GUKOZLZKNGHNLZ-UHFFFAOYSA-N 393.386 5.552 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccco5)CC[C@@]43C)[C@@H]1CCC2=O 257349030 KYSVLWJXZYLYCR-KQAHGGQMSA-N 384.516 5.417 0 50 GKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)OC1(C=C3)CCC(C(C)(C)C)CC1 2084329488 QHECYXREQOUYCO-UHFFFAOYSA-N 394.555 6.825 0 50 GKAA Cc1cc(Br)c(O)c(NC(=O)c2ccc(C3CCCCC3)cc2)c1 2325840074 OCGGWWQZZIUPRB-UHFFFAOYSA-N 388.305 5.763 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccccc3)cc12 634547 QBVYNVNLGVKWGT-UHFFFAOYSA-N 386.403 5.496 0 50 GKAA biogenic O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2ccc(F)cc2)o1 755337 USDSLOYNBCTBDI-UHFFFAOYSA-N 399.381 5.541 0 50 GKAA S=C(c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)N1CCCC1 1155195 VITJEUVCIRSDIC-UHFFFAOYSA-N 389.351 5.768 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1C 1157904 TZOKKOPFNWLTCU-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA O=C(Nc1cccc2c(NC(=O)C3CCCCC3)cccc12)C1CCCCC1 1158856 UORCTSSXPBCVHI-UHFFFAOYSA-N 378.516 5.877 0 50 GKAA Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccccc1 1174892 DGWJRFDRDKSZPH-UHFFFAOYSA-N 397.503 5.028 0 50 GKAA Cc1ccc(-c2ccc(OC(=O)c3ccccc3Br)c(C)c2)cc1 1861660 JHALGDRNHQLVPB-UHFFFAOYSA-N 381.269 5.952 0 50 GKAA Cc1ccc(SCC(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 2085058 UIUJICJZDNFBIK-UHFFFAOYSA-N 393.577 6.327 0 50 GKAA COc1cccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 3002416 LJZCAXCXSCGWDW-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA O=C1c2cccc3c(N4CCCC4)ccc(c23)C(=O)N1c1cccc2ccccc12 4820741 HXOJVNTUNFMMLI-UHFFFAOYSA-N 392.458 5.394 0 50 GKAA Cc1cccc(NC(=O)CCC2CCN(Cc3cccc4cnccc34)CC2)c1 12385979 KPSDZVCCGOTWFA-UHFFFAOYSA-N 387.527 5.174 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cc1 20615058 YUORJKXKFPVRPS-UHFFFAOYSA-N 379.410 5.401 0 50 GKAA CC(C)(C)c1ccc(-c2nc(Cl)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1 114583325 NLAAIBGZDQFCAO-UHFFFAOYSA-N 379.935 6.454 0 50 GKAA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)c1C 253503734 WNRWZRXSDMQPIJ-SDTZAJTQSA-N 396.619 5.998 0 50 GKAA C[C@H](CC(C)(C)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347387 GJBVUQWVQJNIPX-KEDHGVEWSA-N 376.625 5.803 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C 257348707 IBDXZWQCLMSDKQ-MTJUZFGLSA-N 386.664 7.079 0 50 GKAA CC(C)COc1ccc(NC(=S)Nc2ccc(-c3ccccn3)cc2)cc1 538444 WBZHNJKKIOZEEE-UHFFFAOYSA-N 377.513 5.592 0 50 GKAA in-man Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(Cl)cc1F 835145 ZPRKCQZAPHKVTG-UHFFFAOYSA-N 383.181 5.487 0 50 GKAA Cc1cccc(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 1003098 WGCRRKQEIPEPAK-UHFFFAOYSA-N 392.409 5.203 0 50 GKAA O=C(CSc1nc2ccccc2[nH]1)Nc1ccc(Oc2ccccc2)cc1 1113813 ZREXLLPBNHKSTF-UHFFFAOYSA-N 375.453 5.086 0 50 GKAA CCC(=O)Oc1ccc(NC(=O)CSCc2c(Cl)cccc2Cl)cc1 1136552 HWZKESYXQHALTN-UHFFFAOYSA-N 398.311 5.181 0 50 GKAA CN(C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(Cl)cc2)cc1 1162098 BWECZUBNWUITOH-OAQYLSRUSA-N 377.875 5.177 0 50 GKAA Cc1cc2nc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)oc2cc1C 1184973 MSNMNEKHDMZYFL-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)cc1 1202699 YJAHLQAOYRKPJL-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccccc1Br 1204624 PCLFAFOGRPMAHJ-UHFFFAOYSA-N 392.256 5.245 0 50 GKAA COc1ccccc1OCc1nc2ccccc2n1Cc1ccc(Cl)cc1 1452865 PFGKXWHZFYXEJW-UHFFFAOYSA-N 378.859 5.326 0 50 GKAA COc1cc(C(=S)NCc2ccc(C)cc2)ccc1OCc1ccc(C)cc1 2890272 YTZKZDLSORGBGV-UHFFFAOYSA-N 391.536 5.356 0 50 GKAA CC(=O)N[C@H](c1ccccc1)c1c(OC(=O)c2ccccc2)ccc2ccccc12 2941417 YITKCAYDJXOQQT-RUZDIDTESA-N 395.458 5.285 0 50 GKAA COc1ccccc1-c1c(C)nn2c(C(F)(F)F)cc(-c3ccccc3)nc12 3651644 WQVUVSXKFLGQJM-UHFFFAOYSA-N 383.373 5.399 0 50 GKAA CCCC[C@@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC 3860434 BJQHLKABXJIVAM-WOJBJXKFSA-N 390.564 6.433 0 50 GKAA endogenous,in-vitro Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@H]2C[C@H](C)Nc3ccccc32)cc1 4663527 MBPXMMDTCJXAEM-MBSDFSHPSA-N 392.524 5.136 0 50 GKAA Cc1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1Cl 4679892 VFNHPUXSUBDVIT-UHFFFAOYSA-N 386.307 6.717 0 50 GKAA C[C@H](NC(=O)Nc1ccc(Br)cc1)c1ccc(Cl)cc1Cl 13329905 CXMGLVPBPVPVRY-VIFPVBQESA-N 388.092 5.639 0 50 GKAA CC(C)Cc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1 14257146 OPXLCGCJFCENQF-UHFFFAOYSA-N 381.497 5.478 0 50 GKAA C[C@H](CCN1CCOc2c(O)cc(-c3cccs3)cc2C1)c1ccccc1 14985996 RPRLWVVOMATCPW-QGZVFWFLSA-N 379.525 5.509 0 50 GKAA Fc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)c1 20149415 HDEBCFACFHJUJF-AWEZNQCLSA-N 389.396 5.013 0 50 GKAA O=C(Nc1ccc2ccccc2c1)Nc1ccccc1SCCC(F)(F)F 22016145 WVEXAAYCCZLYJQ-UHFFFAOYSA-N 390.430 6.528 0 50 GKAA Cc1cnn([C@@H](C)Cn2cnc(-c3ccccc3)c2-c2ccc(Cl)nc2)c1 65398055 PKIMZCCVCUKOEU-INIZCTEOSA-N 377.879 5.032 0 50 GKAA CCn1ccnc1CN(C)Cc1cc2cccc(C)c2nc1-c1cccs1 72422861 SAIFIWGGMSURRH-UHFFFAOYSA-N 376.529 5.120 0 50 GKAA C[C@@H](NC(=O)N1CCC(C(F)(F)F)(C(F)(F)F)C1)c1cc2ccccc2o1 117409589 QCEKTDNRMATHPN-SNVBAGLBSA-N 394.315 5.020 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)CNC(=O)c1ccsc1 888090889 ZIDQLSGJUGCYQB-ZKMPZPQNSA-N 395.612 6.312 0 50 GKAA C[C@@H]1C[C@H]1[C@@H](NC(=O)c1cnoc1Cc1ccccc1)c1ccc(Cl)cc1 2325825628 XPMOSEOLXABSFQ-IQVOZAENSA-N 380.875 5.046 0 50 GKAA COc1ccc2cc(C(=O)Nc3ccccc3NCc3ccccc3C)n(C)c2c1 2325842399 XDIYUOQTSSODGY-UHFFFAOYSA-N 399.494 5.360 0 50 GKAA O=C(CCC(=O)c1cccc2ccccc12)Nc1cc(Cl)c(Cl)cc1O 2325874454 NDEFSOBASWPNAY-UHFFFAOYSA-N 388.250 5.454 0 50 GKAA COc1ccccc1C(=O)Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1C 756248 IOOQRTGQTISKGP-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CC(=O)N(Cc1ccccc1)Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1 1109321 AJKVLAABVBYOAX-UHFFFAOYSA-N 395.506 5.396 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccccc2C(C)(C)C)c(Br)c1 1118676 HZIAMIORNBBFEV-UHFFFAOYSA-N 376.294 5.073 0 50 GKAA O=C(Nc1ccc2c3c(cccc13)CC2)c1ccc(OCc2ccccc2)cc1 1154777 POOCNCCJXHYXAP-UHFFFAOYSA-N 379.459 5.770 0 50 GKAA CCOc1cccc(C(=O)Nc2nc(-c3ccc(C(C)(C)C)cc3)cs2)c1 2103288 IQMWSSNPEWUSAP-UHFFFAOYSA-N 380.513 5.759 0 50 GKAA Cc1cc(Cl)cc(C)c1Oc1c(F)c(N2CCCCC2)nc(F)c1Cl 2300536 CFUNYFOLIQYEOL-UHFFFAOYSA-N 387.257 6.066 0 50 GKAA CC[C@@](C)(c1ccccc1)[C@@](C)(CC)OC(=O)c1ccc(Br)cc1 3132604 WMSRUBHZRHNWHT-LEWJYISDSA-N 389.333 6.143 0 50 GKAA O=[S@@](c1ccccc1)[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1 4533190 PWHSAHSCUGZTCX-IXCJQBJRSA-N 382.528 6.368 0 50 GKAA Clc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 4837395 GHLJPSFJLPAPMK-IFMALSPDSA-N 395.289 6.236 0 50 GKAA CCCCc1nc(CN2CCC[C@@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)c[nH]1 12242427 FZUCPZHHDUOYEB-QGZVFWFLSA-N 397.954 5.175 0 50 GKAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 12563239 QTRIGFJYNKGEIO-FXSWLTOZSA-N 389.514 5.761 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC[C@H](c3nc4ccccc4o3)C2)c(C)o1 20294659 SDQBFVWNDISINJ-INIZCTEOSA-N 393.512 5.541 0 50 GKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(Br)nc(Cl)c21 169794182 XIWAAJIFPHPLFE-UHFFFAOYSA-N 387.825 6.476 0 50 GKAA in-vitro Brc1cccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)c1 196714291 DDBBDAMKFOHQJR-OAQYLSRUSA-N 377.285 5.805 0 50 GKAA COc1ccc(NC(=O)c2ccccc2SCc2ccc(F)cc2)cc1OC 1094720 HGSHHABFWYQDCM-UHFFFAOYSA-N 397.471 5.388 0 50 GKAA O=C(N1CCN(c2ccc(Cl)cc2)CC1)N(c1ccccc1)c1ccccc1 1110118 ZRWMMPJEIMTKBQ-UHFFFAOYSA-N 391.902 5.420 0 50 GKAA Cc1ccc(NC(=O)c2ccccc2NC(=O)Nc2cccc(Cl)c2)cc1 1175249 PBQOLIBCBXDNHN-UHFFFAOYSA-N 379.847 5.545 0 50 GKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3cccc4ccccc34)cc12 1226309 GKSFOFXUHXRKQI-UHFFFAOYSA-N 383.476 5.801 0 50 GKAA Cc1cc(-c2noc(-c3sc4ccccc4c3Cl)n2)c2ccccc2n1 1423959 ZMXIZBUGXPUGDT-UHFFFAOYSA-N 377.856 6.128 0 50 GKAA COc1ccccc1[C@H](CCN[C@H](C)c1ccccc1)[C@@H]1CCOC(C)(C)C1 2151439 LEYZFLIHBYLOSI-CEMLEFRQSA-N 381.560 5.725 0 50 GKAA biogenic O=C(c1sc(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F 2173350 TZBHEEUKXQGFHJ-UHFFFAOYSA-N 381.536 5.635 0 50 GKAA O=C(OC1c2ccccc2Oc2ccccc21)c1ccc(-c2ccccc2)cc1 2495469 ICDABUSTLZZTQN-UHFFFAOYSA-N 378.427 6.406 0 50 GKAA Cc1nc(-c2ccc(C(=O)Nc3ccc(Oc4ccccc4)cc3)cc2)cs1 2836895 RIPHRYCMPYATLZ-UHFFFAOYSA-N 386.476 6.163 0 50 GKAA Cc1ccc(C)c(NC(=O)COc2ccc(C(C)(C)C)cc2Br)c1 2849274 PWDNDBLNTPXRHB-UHFFFAOYSA-N 390.321 5.381 0 50 GKAA Cc1sc(Nc2cccc(Br)c2)nc1-c1ccc(Cl)cc1 2924536 VOJZPCRTGSZXAG-UHFFFAOYSA-N 379.710 6.278 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(Cc2ccccc2)CC1 2978011 UWURIYATPFLOMW-HNNXBMFYSA-N 392.326 5.242 0 50 GKAA Cc1ccc(-n2c(-c3ccc(Cl)cc3)cs/c2=N/Cc2ccccc2)cc1 100137896 SPIPLXQVPKKWIM-WJTDDFOZSA-N 390.939 6.269 0 50 GKAA OC1=C[C@]2(CCC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(F)cc3)=NN12 100671145 BMWODHDUVUFOMY-FPOVZHCZSA-N 384.838 5.345 0 50 GKAA CC(C)c1ccccc1NC(=O)CCN(C)Cc1ccc(C(F)(F)F)cc1 244898805 ZBXZUUWKYKVXNO-UHFFFAOYSA-N 378.438 5.289 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@@H](c3ccsc3)C2=C1O 409414604 XZFSLFZOFRMAJB-LJQANCHMSA-N 391.496 5.133 0 50 GKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(F)cc1F 1875306241 YGCHFJFHBKSIPP-LJQANCHMSA-N 398.375 5.613 0 50 GKAA O=C(C1C[C@@H]2CCC[C@H]2C1)N1Cc2cc(Cl)ccc2C[C@@H]1c1ccccc1 2325817745 RXZJRVWGWDDLDM-IUKKYPGJSA-N 379.931 5.792 0 50 GKAA CC[C@H]1c2ccccc2CN1c1nc2ccccc2c(=NCc2ccccc2)[nH]1 2325866339 HTUMZCFCUFWOKB-QHCPKHFHSA-N 380.495 5.135 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cc(Cl)ccc1Cl 865583 KBSJQGIOLSYSAE-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA O=C(CSc1cc(Cl)ccc1Cl)Nc1cccc(C(F)(F)F)c1 941259 FEXFWZDWOIJQFY-UHFFFAOYSA-N 380.218 5.743 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)CC(=O)c4ccccc4)cc3)sc2c1 948389 WCXQXVSNRLGNIC-UHFFFAOYSA-N 386.476 5.483 0 50 GKAA CCOc1ccc(CCNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1OCC 1119462 JNMAKAGOVDQCQU-UHFFFAOYSA-N 397.302 5.155 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(F)c(F)c(F)c(F)c1F 2755555 LBBNXSDTTPUWCQ-UHFFFAOYSA-N 379.284 5.427 0 50 GKAA CC[C@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(C(C)(C)C)cc2)s1 2828118 XIRXOYFVRQZHKZ-GOSISDBHSA-N 394.544 6.022 0 50 GKAA O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)nc2c1 2839613 HWARRBNHGPIIKB-UHFFFAOYSA-N 395.245 5.969 0 50 GKAA CC(C)(C)c1ccccc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 2850765 CEZBGWQXLWCBLN-UHFFFAOYSA-N 386.706 5.962 0 50 GKAA CC[C@@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc(OC)c(OC)c2)cc1 2858921 GMPNBOVHWZNVLT-DNVCBOLYSA-N 386.561 5.655 0 50 GKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)o1 2928677 YRWJTBVNRYFAAG-SBUREZEXSA-N 381.947 6.677 0 50 GKAA Fc1ccc(CNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1 4757711 ZXRJQUVTVUVZRP-UHFFFAOYSA-N 381.760 5.567 0 50 GKAA C[C@@H](CCC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1ccc(Cl)cc1 6175377 DVXHTNXGNXVSTD-ZDUSSCGKSA-N 379.287 5.377 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 12579783 YGFXFSWPHFPDKY-IFMALSPDSA-N 378.834 5.721 0 50 GKAA COc1ccc(-c2nc(CN3CCC[C@@H]3c3ccccc3OC)c(C)o2)cc1C 12596207 ZGTHYSWEKKPLCZ-OAQYLSRUSA-N 392.499 5.313 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccs4)nc32)cc1 20604671 GSQKMMPBMMDMSJ-UHFFFAOYSA-N 389.402 5.485 0 50 GKAA Fc1cccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25781753 GRBWMFCMLAPCGS-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA CC(C)c1ccc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)cc1 169772004 AWXMPDUKTIKBKX-NRFANRHFSA-N 395.890 5.184 0 50 GKAA Clc1ccc(CSc2nnc(-c3cccnc3)n2-c2ccccc2)cc1 907229 VTBNIIYUBFVGCC-UHFFFAOYSA-N 378.888 5.275 0 50 GKAA CCCc1ccc(-c2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1 1073890 NSJAONOAPSYJOU-UHFFFAOYSA-N 381.479 5.179 0 50 GKAA CC(=O)[C@H](C(=O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21 1156087 GFWZLBUJKQZGSQ-VXKWHMMOSA-N 378.374 5.291 0 50 GKAA O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2Cl)N1C1CCCCC1 2812402 FNHUNCKPPUDQBN-LJQANCHMSA-N 375.299 5.893 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1Br 4837942 IYEXMJRNIACFHM-UHFFFAOYSA-N 396.284 5.352 0 50 GKAA CC[C@H](NC(=O)c1cc(-c2ccccc2OC)nc2ccccc12)c1ccccc1 5048376 HSKDTZOGAJMLCN-QFIPXVFZSA-N 396.490 5.792 0 50 GKAA FC(F)(F)c1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 5515901 RFIAALLMCAOKHI-IFMALSPDSA-N 394.396 5.948 0 50 GKAA CC(C)CN1CCC(C(=O)Nc2cccc(-c3cc4ccccc4[nH]3)c2)CC1 19113680 YIZQMFXDQZYOEF-UHFFFAOYSA-N 375.516 5.141 0 50 GKAA Clc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@H]2[C@H]3c2ccccc2)cc1 25586330 JHQYJDJZYHYJDQ-QFDPPKTOSA-N 379.290 5.920 0 50 GKAA O=C(O)C[C@@](O)(c1ccccc1)c1ccccc1Sc1ccc(Cl)cc1 95918196 UQWMTROGNOVSJT-OAQYLSRUSA-N 384.884 5.202 0 50 GKAA COc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3cccs3)C[C@@H]21 169685732 ZVIHSYJZHVTOGN-UWJYYQICSA-N 398.434 5.277 0 50 GKAA Cc1ccccc1-c1nc(COC(=O)[C@@H]2CCC[C@@H]2Cc2ccccc2)c(C)o1 1875343402 HQPAVKGCPKULFQ-IFMALSPDSA-N 389.495 5.661 0 50 GKAA O=C(N[C@@H]1CC[C@@H](c2ccccc2F)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866472 MGMSJYVLZTXSNM-PSBWJHGTSA-N 386.898 5.361 0 50 GKAA O=C1C[C@H](c2ccc(F)cc2)Sc2nc(-c3cccc4ccccc34)nn21 957024 GVYPOMJEQSDSDF-GOSISDBHSA-N 375.428 5.115 0 50 GKAA C[C@@H](NC(=O)c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)cc1 1127518 HHMJBFBHRKPPND-MRXNPFEDSA-N 389.886 5.229 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(C)c(C)cc4o3)cc2)c1 1208544 FNFOVVYESWLWSD-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA CC(C)Oc1ccc([C@H](CC(=O)N[C@@H]2CCOC(C)(C)C2)c2ccccc2)cc1 1295726 TYLTWIVYGAQIHR-FYYLOGMGSA-N 395.543 5.070 0 50 GKAA biogenic Cc1cccc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1 2860877 BGFZIUCXMWCPKJ-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1[C@@H](c2ccccc2)C1(Cl)Cl 2976641 PUZVWJPDHDZZNT-KGLIPLIRSA-N 375.082 5.519 0 50 GKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1O[C@@H](C)c1ccccc1 2984202 JBYZVOQTCWNNEH-SZHLLGMXSA-N 399.446 5.180 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc2c1CCCC2 4700932 PDSMOJVAYWPKRB-UHFFFAOYSA-N 378.299 5.670 0 50 GKAA CC(=O)N1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccccc21 4991666 MTWHNSQOAGPXSG-UHFFFAOYSA-N 375.471 6.067 0 50 GKAA CCOc1ccccc1-c1nc(CN(C)Cc2cc3ccccc3s2)c(C)o1 19143651 VIUCNLWIWSJUBR-UHFFFAOYSA-N 392.524 5.895 0 50 GKAA Cc1cccc(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1 19361042 OCJYIGYOJCODJL-RUZDIDTESA-N 390.958 5.556 0 50 GKAA aggregator,biogenic,fda c1ccc(C(Nc2cccc3ncccc23)(c2ccccc2)c2ccccc2)cc1 71769257 KBYBXTXCAWAVCJ-UHFFFAOYSA-N 386.498 6.639 0 50 GKAA Cc1nc(-c2cccc(C(=O)N3CC[C@H](C(F)(F)F)C(C)(C)C3)c2)cs1 190650507 HROJGAZJKSCRIT-INIZCTEOSA-N 382.451 5.169 0 50 GKAA C[C@]12CC[C@@H](OC(=O)c3ccccc3)C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)C=CC[C@H]12 253615034 TYIHIKBNILWRFK-GXPHPUSFSA-N 378.556 6.421 0 50 GKAA O=C(Oc1ccccc1C(=O)Nc1ccccc1)c1ccc(Cl)cc1Cl 682315 QUEMPFJKFMJISD-UHFFFAOYSA-N 386.234 5.465 0 50 GKAA CCOc1ccc(-c2nc3cc(NC(=O)c4ccccc4F)ccc3o2)cc1 1209022 XKGAUAJCERMHLQ-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA Cc1ccc(-c2cccc(-c3ccc(C)cc3)c2I)cc1 2522193 WJZVPEGNZWPGJE-UHFFFAOYSA-N 384.260 6.242 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccc3)c(-c3ccccc3)c2)cc1 2531029 RQZVZXMZBKLHPE-UHFFFAOYSA-N 384.502 6.964 0 50 GKAA in-vitro CC(=O)Nc1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1 2862031 NRSVWDCPONCFOS-UHFFFAOYSA-N 377.391 5.531 0 50 GKAA CCOc1cccc(N[C@H](c2ccccc2)P2(=O)OCC(C)(C)CO2)c1 2895753 KDTWVMOPMXYFDZ-IBGZPJMESA-N 375.405 5.462 0 50 GKAA Cc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2F)n1 14981308 HWWAJPFBUCRRLP-XMMPIXPASA-N 389.449 5.297 0 50 GKAA Cc1ccccc1N1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 55543068 PQJGUBXTDYGELW-UHFFFAOYSA-N 394.603 5.618 0 50 GKAA CSc1ccc2cc(CN3CCC[C@@H](O)C3)c(-c3ccc(Cl)cc3)nc2c1 72472838 YGVQORYUCPEQIG-LJQANCHMSA-N 398.959 5.234 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1 101714928 XQIAPTDDLNFKGY-QDGJQWLKSA-N 389.495 5.312 0 50 GKAA C[C@@H](Nc1ccc2c(c1)CCCC(=O)N2)c1ncc(-c2ccc(Cl)cc2)o1 154660676 XTOAHVDEBLMRTB-CYBMUJFWSA-N 381.863 5.443 0 50 GKAA O=C(Oc1cccc2ccccc12)c1ccc(Cl)c(NC(=O)c2ccco2)c1 230510932 UCMXURIJKKLOKP-UHFFFAOYSA-N 391.810 5.558 0 50 GKAA CCN(CC)C(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCCCC2 708350 KKNCUHGLUXDFSC-UHFFFAOYSA-N 384.545 5.060 0 50 GKAA CC(=O)N(c1ccc(C)cc1)[C@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21 844612 YUKLUADIJIYHQB-CLOONOSVSA-N 398.506 5.528 0 50 GKAA COc1ccc(CNC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)cc1 1068356 YCQPOSSVBBFNHU-UHFFFAOYSA-N 382.463 5.149 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)COc4ccc(C)c(C)c4)cc3)nc2c1 1202083 JMEZMRHXQYXOAD-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Cc1ccc(C(=O)N2c3ccccc3-c3c(ssc3=S)C2(C)C)cc1 2066064 GAODXJLVWYRFDB-UHFFFAOYSA-N 383.563 6.410 0 50 GKAA Cc1ccc([C@H](CC(=O)Nc2nccs2)c2ccc(OC(C)C)cc2)cc1 2376680 XIHBFSAVJXGOHN-FQEVSTJZSA-N 380.513 5.399 0 50 GKAA CCN(CC)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 2493797 IVBBQCKVYCPJSZ-UHFFFAOYSA-N 382.305 5.419 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)[n+](-c3ccccn3)c(-c3ccccc3)c2)cc1 5332052 BSWIHZHPCONHAB-UHFFFAOYSA-N 385.490 6.359 0 50 GKAA CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccc(F)cc1 9594262 ILWJDCMRURYRNX-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA C[C@H](c1ccccc1)c1cc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)on1 12209894 UVGVMXLYLNVJNI-GOSISDBHSA-N 384.479 5.027 0 50 GKAA Cc1cc(NC(=O)/C=C\c2ccccc2)ccc1-c1cc2ccccc2oc1=O 13634860 WITARKHWKLHFRZ-KAMYIIQDSA-N 381.431 5.420 0 50 GKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccccc1)Nc1ccc(F)cc1 15837541 LWPLKSHDDCYAEI-WJDWOHSUSA-N 383.426 5.330 0 50 GKAA CCCCOP(=O)(OCCCC)[C@H](NCc1ccccc1)c1ccccc1 19781609 WOQSNAYZFTXHFP-QFIPXVFZSA-N 389.476 6.302 0 50 GKAA CC1CCC(N(C)C(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)CC1 170609715 ULPZWKSFFGQBEO-LQLZVOKPSA-N 382.386 5.148 0 50 GKAA S=C(Nc1ccccc1)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1ccccc1 253428983 RRARQQNOXLCNCX-OAQYLSRUSA-N 391.927 5.888 0 50 GKAA O=C([C@@H]1CCC[C@@H]1Cc1ccccc1)N1CC2(CCCC2)c2cccc(F)c21 2325817664 JVARIOSSXAUKFR-WOJBJXKFSA-N 377.503 5.643 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NCc2ccccc2C)c2c(n1)CCCC2 2325841786 FZFSCJDVWAGFNG-UHFFFAOYSA-N 385.511 5.442 0 50 GKAA CC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(C)cc1)c1ccccc12 752143 JUTHRYZKAIMDPT-UHFFFAOYSA-N 393.464 5.206 0 50 GKAA O=C(NCCOc1ccccc1-c1ccccc1)c1ccc2c3c(cccc13)CC2 2170842 WPYNTKNZQATNDV-UHFFFAOYSA-N 393.486 5.414 0 50 GKAA Cc1ccc(CSc2nc3c(c(Sc4ccccc4N)n2)CCCC3)cc1 2379979 ZDUCAIVWGVXUMA-UHFFFAOYSA-N 393.581 5.690 0 50 GKAA Clc1ccc(CS[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 3873371 AFNXATANNDIXLG-SFHVURJKSA-N 397.758 6.518 0 50 GKAA aggregator,biogenic,fda Cc1ccc(C(C)C)c(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1 4023839 LAPQEOWHIFTJKA-UHFFFAOYSA-N 376.378 5.093 0 50 GKAA CC[C@@]1(C)C[C@@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1 4951082 RZCWUQPCGKDIRD-DQEYMECFSA-N 397.559 5.101 0 50 GKAA biogenic Cc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)cc1C 7004123 QCVYWYMROVFZKW-UHFFFAOYSA-N 396.494 5.475 0 50 GKAA CN(C(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1 12404129 XABQSEYOSCWREL-UHFFFAOYSA-N 379.847 5.261 0 50 GKAA Cc1ccc(-n2cc(CN[C@@H](C)c3cnn(C)c3C)c(-c3cccc(C)c3)n2)cc1 15078434 QHBHAMIZFPVVIZ-IBGZPJMESA-N 399.542 5.049 0 50 GKAA c1ccc(-c2csc(N3N=C(c4cccs4)C[C@H]3c3ccccc3)n2)cc1 28064413 XXAQABLAEGPJOZ-FQEVSTJZSA-N 387.533 6.227 0 50 GKAA Cc1cccc(-c2ncc(CN[C@@H](c3nc4ccc(C)cc4[nH]3)C(C)C)cn2)c1 67678382 GVKWRNPLLHEUSP-JOCHJYFZSA-N 385.515 5.124 0 50 GKAA CCc1nc(C)c(C(=O)NCc2ccc3[nH]c(-c4ccccc4F)c(C)c3c2)o1 77407665 FGEHYQRBOILZDK-UHFFFAOYSA-N 391.446 5.071 0 50 GKAA CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 118915864 WNRWZRXSDMQPIJ-JGIXPTSTSA-N 396.619 5.998 0 50 GKAA Clc1cccc(-c2ccc(CN3CCN4CCC[C@H]4[C@H]3C3CCCCC3)o2)c1 825591131 KIAFMYDTDNKHLL-LADGPHEKSA-N 398.978 5.829 0 50 GKAA O=C(Nc1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl 640989 LCKJAQWZWBLMCY-UHFFFAOYSA-N 394.483 6.053 0 50 GKAA O=C(Nc1cc(F)ccc1F)Oc1ccc2cc(Br)ccc2c1 641117 QLVHJVKLCSEMSP-UHFFFAOYSA-N 378.172 5.491 0 50 GKAA COc1cc2c(C(=O)c3ccc(Br)cc3)c(C)oc2c2ccccc12 752611 CXMINPBJPKRYHS-UHFFFAOYSA-N 395.252 5.897 0 50 GKAA COc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc(Cl)cc4)c3)nc2c1 1065168 BWFHGYXBIAXTNI-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA O=C(Nc1ccc(Br)c2cccnc12)c1cccc2ccccc12 1099258 WAGIUQSPMPFYSZ-UHFFFAOYSA-N 377.241 5.403 0 50 GKAA Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(C)c1 1213879 AYBBLAGOHIFQOS-UHFFFAOYSA-N 375.255 5.826 0 50 GKAA CCCCOc1cccc(C(=O)Nc2cc(NC(=O)CCC)ccc2Cl)c1 1853320 SVSSVAPCYACGQE-UHFFFAOYSA-N 388.895 5.510 0 50 GKAA Cc1ccc(C(=O)N2c3ccc(C)cc3-c3c(ssc3=S)C2(C)C)cc1 2065923 IXVSFJSRFANHMB-UHFFFAOYSA-N 397.590 6.718 0 50 GKAA CC[C@@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(C(C)(C)C)cc2)s1 2828117 XIRXOYFVRQZHKZ-SFHVURJKSA-N 394.544 6.022 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2ccc(Cl)cc2C)c(OC)c1 2985367 RSUWCFMIEMFTSU-SNAWJCMRSA-N 376.880 5.165 0 50 GKAA CCCCCC1CCC(c2ccc(-c3ccc(SC(F)F)cc3)cc2)CC1 4548764 QWRYBBZUENVOIJ-UHFFFAOYSA-N 388.567 8.522 0 50 GKAA biogenic COc1cc2c(cc1NC(=O)c1ccc(OC(F)F)cc1)oc1ccccc12 4652158 JLUTXWLZSKPSKL-UHFFFAOYSA-N 383.350 5.448 0 50 GKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 5674328 YEYDWIGSWDCLSU-LADGPHEKSA-N 388.898 6.145 0 50 GKAA COc1ccc(CNc2nc(C)c(-c3ccn(Cc4ccsc4)n3)s2)cc1 14965613 ZKGQAPQYIDJZHA-UHFFFAOYSA-N 396.541 5.046 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@@H]3CC[C@@]21C 71775095 SSNYWUJVBUZUHH-XXHYQYCVSA-N 382.676 8.440 0 50 GKAA C[C@H]1CC(C)(C)N(Cc2ccccc2)c2ccc(C(=S)N3CCCCC3)cc21 226074775 RXWRQXVVHGRDBU-IBGZPJMESA-N 392.612 6.140 0 50 GKAA CSCc1nc(-c2ccc(-c3ccccc3)s2)n(CC2CC(F)(F)C2)n1 1875348104 XLCRRKJCHSWWFO-UHFFFAOYSA-N 391.512 5.582 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cc2cc(O)ccc2nc1C 2325842433 YBOHCLKBBRJNTB-UHFFFAOYSA-N 397.478 5.422 0 50 GKAA CCOc1ccc([C@H]2C[C@@H](c3ccc(-c4ccccc4)cc3)n3ncnc3N2)cc1 638069 UAJPVZXUSIODHE-RPWUZVMVSA-N 396.494 5.490 0 50 GKAA COc1cccc(C(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)c1 991710 NKRPMDQIMWVZAE-UHFFFAOYSA-N 398.256 5.502 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)c1 2053653 ADDKWFGLQRHHDI-UHFFFAOYSA-N 378.497 5.146 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc21 2298383 CAMDDIGKOLXJKG-UHFFFAOYSA-N 388.467 5.013 0 50 GKAA Clc1ccccc1CSc1nnc(-c2ccccc2)n1-c1ccccc1 2354417 XELNIWREOZZXAJ-UHFFFAOYSA-N 377.900 5.880 0 50 GKAA Cc1ccc(-c2cc(C(=O)Oc3ccc(Cl)cc3)c3cc(C)ccc3n2)cc1 2390253 RDGWXBBONXZHRQ-UHFFFAOYSA-N 387.866 6.391 0 50 GKAA COc1ccc(C2=NN(c3ccccc3Cl)[C@@H](c3ccc(F)cc3)C2)cc1 5073920 DJPBXUJXKWIQDQ-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc([C@H](C)CC)cc2)s1 5950071 WWGAJTQDSJSQJV-GFCCVEGCSA-N 376.547 5.420 0 50 GKAA Cc1ccoc1C(=O)n1c(C(C)(C)C)cs/c1=N\c1ccc(C(C)(C)C)cc1 6925296 JNFGODGQVOQSPE-FLFQWRMESA-N 396.556 5.967 0 50 GKAA O=C(Nc1cccc(-c2cscn2)c1)C1CCN(C2CCCCCC2)CC1 11812738 PTZFAEIXXRCBKE-UHFFFAOYSA-N 383.561 5.183 0 50 GKAA O=C(c1cc2ccccc2s1)N1CCC[C@](CO)(CCCc2ccccc2)C1 12298505 QMRDKPVFAGOZSG-XMMPIXPASA-N 393.552 5.139 0 50 GKAA CC(C)(C)c1cc(-c2csc(Nc3ccccc3)n2)cc(C(C)(C)C)c1O 17186128 OOKRRMBIHVGBDR-UHFFFAOYSA-N 380.557 6.854 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4cccc(C)c4)CC3)ccc21 19369763 HWPDJPDPHNEDDF-UHFFFAOYSA-N 397.566 5.441 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cccnc1OC 169745202 BSNRTYAWGFGXLZ-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA C[C@H](C(=O)Nc1ccc(F)c(Cl)c1)c1cccc(C(=O)c2ccccc2)c1 238791317 FZHFEYJMSPBJDE-AWEZNQCLSA-N 381.834 5.452 0 50 GKAA Cc1ccc(CN(C(=O)c2ccccc2OC(F)(F)C(F)F)C2CC2)s1 1506408709 WHOWCQFLVPUQJC-UHFFFAOYSA-N 387.398 5.098 0 50 GKAA O=C(Nc1ccccc1NC(=O)c1ccccc1Cl)c1ccccc1Cl 623255 NOBNYGYYOZKKPS-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1cc(C)c2c(N)c(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)sc2n1 1042438 UCBKUCPVFCLLHW-UHFFFAOYSA-N 399.825 5.420 0 50 GKAA Cc1ccc(COc2ccc(Br)cc2C(=S)N2CCCC2)cc1 1072592 KNXDWJUUVFCZDA-UHFFFAOYSA-N 390.346 5.108 0 50 GKAA C[C@H](NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)c1ccccc1 1114108 OUPPQOYJFGLKJI-INIZCTEOSA-N 396.446 5.122 0 50 GKAA CCOc1cc(C(=O)N(Cc2ccccc2)C(C)(C)C)cc(OCC)c1OCC 1120752 GHMGBQYAPJOHKE-UHFFFAOYSA-N 399.531 5.324 0 50 GKAA O=C(Nc1ccc(O)c(-c2nc3ccccc3o2)c1)c1cccc2ccccc12 1209919 FPPUKUDOEJNHFQ-UHFFFAOYSA-N 380.403 5.606 0 50 GKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1cccs1)C2 1461212 GRZUFHMWDXLWDF-HNNXBMFYSA-N 385.529 5.567 0 50 GKAA CCCOc1ccc(-c2csc3ncn(Cc4cccc(C)c4)c(=O)c23)cc1 1911973 REBGFXAWGOSJQO-UHFFFAOYSA-N 390.508 5.271 0 50 GKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)c(C)c1 2729706 WPLOCZHRCGJVRV-LJQANCHMSA-N 380.491 6.010 0 50 GKAA COc1ccc(C(=O)C[C@@H](Nc2ccc(C)c(Cl)c2)c2ccccc2)cc1 2944152 XBTUAHSPQMKSIN-JOCHJYFZSA-N 379.887 6.083 0 50 GKAA Brc1ccc(C2=NN3[C@H](C2)c2ccccc2OC32CCCC2)cc1 4743577 BOIGMACIYKOYLJ-GOSISDBHSA-N 383.289 5.263 0 50 GKAA Clc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccc(Cl)cc2)cc1 5379329 BDSMXLUZOSFQEI-FYYLOGMGSA-N 393.317 6.521 0 50 GKAA biogenic Cc1ccccc1-c1c[nH]nc1C1CCN(Cc2cccc3ncccc23)CC1 77358242 UJZYTSLVPSROSI-UHFFFAOYSA-N 382.511 5.313 0 50 GKAA CCSc1ccccc1NC(=O)N(Cc1ccsc1)C[C@@H]1CCCO1 96137196 PBZPVTZFLKCAIM-INIZCTEOSA-N 376.547 5.073 0 50 GKAA O=C(C[C@H]1[C@@H]2C[C@H]3C4C2C2C4[C@@H](C[C@@H]21)[C@@H]3CC(=O)c1ccccc1)c1ccccc1 257358247 SKBYWRUEZUKRPL-IBWQDCJUSA-N 396.530 5.543 0 50 GKAA COC(=O)c1ccc(Oc2ncnc3sc(C)c(-c4ccc(F)cc4)c23)cc1 632151 RUPWHLHEZFCWRB-UHFFFAOYSA-N 394.427 5.385 0 50 GKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1088481 UOKDZIVIBDKKLL-VGOFMYFVSA-N 390.508 5.776 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OC(=O)c3ccco3)cc12 1181896 COTKCUZZNQUBNU-UHFFFAOYSA-N 376.364 5.089 0 50 GKAA biogenic O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccc(F)cc2)o1 1185649 BTGXSCFHSBLPNO-UHFFFAOYSA-N 399.381 5.541 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 1210324 LIOJDQJUXPHCPG-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccccc1)c1c[nH]c2ccccc12 2495563 VQAOWPGJQREDJS-OAQYLSRUSA-N 386.432 6.322 0 50 GKAA CC1(C)CC(NC(=S)Nc2ccc(Nc3ccccc3)cc2)CC(C)(C)N1 2841037 KGFBDBKRBOHNFL-UHFFFAOYSA-N 382.577 5.026 0 50 GKAA O=C(Nc1cccc(F)c1)Nc1ccn(Cc2ccc(Cl)c(Cl)c2)n1 2852902 ZEVJHOJYSZVMIB-UHFFFAOYSA-N 379.222 5.021 0 50 GKAA Cc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 4724703 UYEJEISPCLHROU-WJDWOHSUSA-N 397.453 5.639 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)cc1OC 5073980 GEMARUXNGYWZLQ-OAQYLSRUSA-N 376.431 5.199 0 50 GKAA COc1ccc(CN2CCC[C@H](CCC(=O)Nc3ccccc3F)C2)c(C)c1C 15066372 QGFJKMOQTLKISF-LJQANCHMSA-N 398.522 5.082 0 50 GKAA CCc1cccc(CC)c1NC(=O)C1CCN(Cc2cccc(Cl)c2)CC1 16607188 KCRGZEOUAQSFBS-UHFFFAOYSA-N 384.951 5.316 0 50 GKAA CN(Cc1c(Cl)cccc1Cl)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101173656 YDAQWDWIUDGSBR-NRFANRHFSA-N 397.305 5.519 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccco5)CC[C@]43C)[C@H]1CCC2=O 257349029 KYSVLWJXZYLYCR-GVOHNIQESA-N 384.516 5.417 0 50 GKAA CCCC(=O)NC(=S)Nc1cc(-c2nc3cc(C)cc(C)c3o2)ccc1C 724327 NTALNRNTWWCOSD-UHFFFAOYSA-N 381.501 5.033 0 50 GKAA CC(C)(C)c1ccc([C@H]2CC(=O)c3cnc(NCc4ccccc4)nc3C2)cc1 987534 VHYQNWWYZQRRHI-LJQANCHMSA-N 385.511 5.299 0 50 GKAA O=C(COc1ccc2ccccc2c1Br)NC1CCCCCCC1 1124406 IZOZYASFZZIOBU-UHFFFAOYSA-N 390.321 5.210 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NS(=O)(=O)c1ccccc1 1208409 IHZYVFCLFATSFS-UHFFFAOYSA-N 398.871 5.257 0 50 GKAA Cc1ccc2oc(-c3cc(NC(=O)COc4ccccc4)ccc3Cl)nc2c1 1212072 AZNSNDUVNMPFPM-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)Nc3cc(C)cc(C)c3)c12 2855558 PQNDGPWBQDPBCM-UHFFFAOYSA-N 393.483 5.078 0 50 GKAA CCCc1ccc(Oc2c(C(F)(F)F)oc3c(C)c(OC)ccc3c2=O)cc1 4174191 LYEAVXDCZHAXOX-UHFFFAOYSA-N 392.373 5.874 0 50 GKAA biogenic Clc1ccc(-c2nnc(SCc3csc(-c4ccco4)n3)o2)cc1 4788781 UUWCBDXGCYLMPD-UHFFFAOYSA-N 375.862 5.399 0 50 GKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)NCc1ccccc1 4948096 IPBIEOKRVNDYCH-UHFFFAOYSA-N 394.559 5.439 0 50 GKAA CCOc1ccccc1-c1nc(CN2CCC[C@H]2c2ccc(F)cc2)c(C)o1 14966040 WXKZPZKFUJPXHJ-NRFANRHFSA-N 380.463 5.525 0 50 GKAA COc1ccccc1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(O)c1 19745849 PSFKBQPAOAJFHW-RUZDIDTESA-N 384.479 5.030 0 50 GKAA Fc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3c(F)cccc3F)C2)c(F)c1 20138497 RTJTTWQXCDMBIS-ZDUSSCGKSA-N 389.396 5.013 0 50 GKAA c1ccc(-c2ncn(C[C@@H](c3cccnc3)N3CCCC3)c2-c2ccco2)cc1 65424903 SVQPQWZWHNPOPK-NRFANRHFSA-N 384.483 5.042 0 50 GKAA C[C@H](Oc1ccc2ccccc2c1)c1nnc([C@@H]2CCC[C@H]3CCCC[C@@H]32)o1 1875342731 FHOSNXALVZPRDQ-DESBSMFKSA-N 376.500 6.437 0 50 GKAA FC(F)(F)Oc1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1 1875358014 GEQJPMDPRBKDIT-UHFFFAOYSA-N 399.290 6.458 0 50 GKAA Cc1ccc(C)c(-c2csc(NC(=O)c3ccoc3C)c2C(=O)OC(C)C)c1 668845 PUXWJMOVTVFOFQ-UHFFFAOYSA-N 397.496 5.751 0 50 GKAA COc1ccc(-c2nc(-c3cccc(OC)c3)[nH]c2-c2ccc(OC)cc2)cc1 706601 AYCXYTYRHKFITO-UHFFFAOYSA-N 386.451 5.437 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2 1081052 MZGBSPXXYNWTLG-UHFFFAOYSA-N 380.469 5.033 0 50 GKAA CCOP(=O)(OCC)[C@@H](Nc1ccccc1)c1cc(OC)ccc1OC 1829423 GZZZYZVMRMCPLQ-LJQANCHMSA-N 379.393 5.081 0 50 GKAA S=C(Nc1ccc(Cl)c(Cl)c1)NC(c1ccccc1)c1ccccc1 2167145 NYXJXGLOVNXBBP-UHFFFAOYSA-N 387.335 6.069 0 50 GKAA CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc(OC)c1 2222482 OMPLVFDOYOLUPN-UHFFFAOYSA-N 394.327 5.573 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1 2850486 KWVAUUPNCRAMFL-KBPBESRZSA-N 376.294 5.369 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 2850561 VTDTXKFMOAZNFI-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2C)cc1 2996793 GXJNMQOWUVJKRS-UHFFFAOYSA-N 385.467 5.579 0 50 GKAA COC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)O 5734876 VLADQLCDUQNNNZ-UHFFFAOYSA-N 384.601 7.046 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1cc(Cl)ccc1C 6401674 WVSBTROQOPCWTC-UHFFFAOYSA-N 375.950 5.260 0 50 GKAA CSc1ccccc1C(=O)N[C@@H]1CCCc2c1cnn2-c1cc(C)cc(C)c1 12090335 ULXHFUFHVKXIRX-HXUWFJFHSA-N 391.540 5.018 0 50 GKAA O=C(CCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@H]1C1CCCCC1 12459398 AYWPKPQKRHUKPF-XMMPIXPASA-N 392.568 5.868 0 50 GKAA S=C(Nc1cccc(Cl)c1)Nc1ccn(Cc2ccccc2Cl)n1 13330908 LOAPSXAZDMIQGP-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA Brc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 32236616 QLYUAISAKGDXCW-UHFFFAOYSA-N 387.280 6.240 0 50 GKAA in-vitro COc1ccc([C@@H]2Nc3ccccc3N=C3CC(C)(C)CC(O)=C32)cc1OC 100649414 AAUBMDGEUAQEBH-QFIPXVFZSA-N 378.472 5.575 0 50 GKAA CN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccc2ccccc2c1 170622911 FJBCQFCWBRJHPT-UHFFFAOYSA-N 397.356 5.185 0 50 GKAA C[C@]12CC[C@@H](O)C[C@@H]1C[C@@H](OC(=O)c1ccccc1)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12 257350491 XUOUHDBVBHWSFC-AVXQUFDWSA-N 396.571 5.616 0 50 GKAA Cc1ccc(-c2ccc(C(=O)Nc3ccc(OC[C@H]4CCCO4)cc3)cc2)o1 952968812 DHWGDPJJSCBRDK-OAQYLSRUSA-N 377.440 5.065 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1ccc(Cl)cc1 756372 XRDUFINCTNXQMM-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NC3CCC(C)CC3)cc(-c3cccnc3)nc12 1073651 NFSOUKXUSAGSIT-UHFFFAOYSA-N 393.918 5.567 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccoc3C)c2C(=O)OC)C1 1114878 ZUHPVINPHMQNKH-ZDUSSCGKSA-N 389.517 5.230 0 50 GKAA CCCCc1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1 1829156 IOWQQDVOMZUKHC-UHFFFAOYSA-N 380.582 6.938 0 50 GKAA CCOc1cccc2cc(C(=O)N[C@@H](C)c3ccc([C@H](C)CC)cc3)c(=O)oc12 2111709 YYPUISLFWKMWIS-CVEARBPZSA-N 393.483 5.196 0 50 GKAA Cc1ccc(C(=O)N2c3c(C)cccc3[C@H](Nc3ccccc3C)C[C@H]2C)cc1 2250466 WJZMGOCXNWRIDY-HYBUGGRVSA-N 384.523 6.204 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@@H](Nc1ccc2ccccc2c1)c1ccccc1 2469404 BUWLXIFADROBQO-HSZRJFAPSA-N 397.455 6.994 0 50 GKAA Cc1cc(C)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 2853345 JBHZGYHPYGRPGL-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)Nc1ccccc1-2 2914893 BNTBTLRMOISOBH-FQEVSTJZSA-N 392.528 5.551 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(Cl)cc1Cl 2976818 ZQSKGWDPIVEPQI-UHFFFAOYSA-N 383.706 5.889 0 50 GKAA COC(=O)c1ccc(Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1 3130152 MYGHYMHELIFWOV-UHFFFAOYSA-N 381.815 5.171 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 4309658 FPSFHRDXOXPXAN-UNMCSNQZSA-N 395.289 6.236 0 50 GKAA CC[C@@]1(C)C[C@](CCN(Cc2ccccc2F)C(C)=O)(c2ccccc2)CCO1 4907908 ODLOYKDADYCPNV-LOSJGSFVSA-N 397.534 5.481 0 50 GKAA Cc1cc(C)c(NC(=O)[C@H]2CCCCN2C23CC4CC(CC(C4)C2)C3)c(C)c1 4990161 MQBHDIRQAAYOCS-APNVUFTPSA-N 380.576 5.374 0 50 GKAA O=C(NC1CCCCCC1)c1cc(-c2ccccn2)nc2c(Cl)cccc12 6829963 QNFAMCJKPCYORP-UHFFFAOYSA-N 379.891 5.403 0 50 GKAA S=C(Nc1cc(Cl)cc(Cl)c1)Nc1ccn(Cc2ccccc2)n1 13330386 NFQZQNBRRINPBT-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA C[C@@H](NC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1)c1cccs1 14975958 UXFLUEVVRPGOIT-QGZVFWFLSA-N 397.588 5.196 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC([C@H](O)CC(C)C)CC1 20537445 SKWGECXBXVFUOP-XMMPIXPASA-N 392.543 5.422 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1 20615419 ZOIIDVVHHYOBPD-UHFFFAOYSA-N 393.412 6.292 0 50 GKAA CCN(Cc1ccc(-c2nc(O)cc(C(F)F)n2)cc1)C1CCCCCC1 23231671 NLQAVSULARPCDD-UHFFFAOYSA-N 375.463 5.332 0 50 GKAA C(=C\[Si](c1ccccc1)(c1ccccc1)c1ccccc1)\Sc1ccccc1 1501070003 XTJJWPBKJBAMAD-DQRAZIAOSA-N 394.615 5.002 0 50 GKAA Cc1ccc(C)c(N2CCN(Cc3ccc(-c4ccc(Cl)cc4)o3)CC2)c1 756650 KRLZFEOCONDAIE-UHFFFAOYSA-N 380.919 5.539 0 50 GKAA CCOc1cc(CO)c(Br)cc1OCc1cccc2ccccc12 1143665 BSUMHZDSYXHSBK-UHFFFAOYSA-N 387.273 5.072 0 50 GKAA Cc1cc(Br)ccc1NC(=O)/C=C/c1ccc(Cl)cc1Cl 1156256 YSTOTYYRIQALHB-XVNBXDOJSA-N 385.088 5.716 0 50 GKAA O=C(c1ccccc1)[C@@H](Sc1nc2ccccc2o1)c1ccc(Cl)cc1 1862591 WGLIADXLCOMFED-FQEVSTJZSA-N 379.868 6.198 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)cc1 2811351 NZBDQWZKDICXRS-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA CC[C@](C)(OC(=O)c1ccc(Br)cc1)[C@](C)(CC)c1ccccc1 3132607 WMSRUBHZRHNWHT-RTWAWAEBSA-N 389.333 6.143 0 50 GKAA CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1 4561142 ZNUMBJWSHANYMO-LLVKDONJSA-N 381.328 5.634 0 50 GKAA CC[C@@H](NC(=O)c1cc2cc(Cl)ccc2oc1=O)C12CC3CC(CC(C3)C1)C2 4651132 WOTATAYPCDVEDG-MNHKFAADSA-N 399.918 5.171 0 50 GKAA O=C(CSCc1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1 5102976 UNYYKXHLGITBSN-UHFFFAOYSA-N 395.955 5.802 0 50 GKAA CC(=O)c1cc(C(=O)c2ccc(Cl)cc2Cl)n2ccc3ccccc3c12 5613422 GOXRRGRAEYFEAC-UHFFFAOYSA-N 382.246 5.833 0 50 GKAA Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CN1CCCC[C@H]1CCCO 20352094 UZFWXETYXGFITF-QHCPKHFHSA-N 390.527 5.444 0 50 GKAA COc1ccc(OC)c2c(C)cc(NCc3cccc(C(F)(F)F)c3)nc12 23634537 NMFXOZOKALXOFY-UHFFFAOYSA-N 376.378 5.191 0 50 GKAA CCOc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccco3)C[C@@H]21 169711430 MVPJJWIRAPCMOL-AVRDEDQJSA-N 394.858 5.574 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)N[C@@H](C)C(=O)O 231934655 ZECSOKFEQQDUCP-UXZUXSPLSA-N 375.553 5.721 0 50 GKAA O=C(Nc1ccccc1)c1oc2ccccc2c1NC(=O)C1(c2ccccc2)CC1 1775975254 GEHUNLJZAYPONN-UHFFFAOYSA-N 396.446 5.355 0 50 GKAA COC[C@H](C)c1nc(-c2cccc(NC(C)(C)C)n2)nn1C1CCC(C)(C)CC1 1875349329 UDMXWWJOEVMZIH-INIZCTEOSA-N 399.583 5.442 0 50 GKAA CC1=C(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C(C)(C)CCC1 756622 MNIYEJYDLLSSRA-UHFFFAOYSA-N 380.498 5.744 0 50 GKAA Clc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)c(Cl)c1 852599 QEUPBOMAOJHTEO-UHFFFAOYSA-N 377.256 5.212 0 50 GKAA aggregator COc1ccc(-c2n[nH]c(C(F)(F)F)c2Oc2ccccc2C)c(O)c1C 1123414 NXOYFPLLDZRLAI-UHFFFAOYSA-N 378.350 5.219 0 50 GKAA O=C(CCc1ccccc1)NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 1131622 UFLKUEZTVXMILB-UHFFFAOYSA-N 387.719 5.093 0 50 GKAA Cc1cccc(N[C@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1218804 UMFAJPNKQKDJMX-OAHLLOKOSA-N 392.113 5.187 0 50 GKAA c1ccc(-c2ccccc2[C@@H](Nc2ccc3ccccc3c2)c2ccccc2)cc1 2173174 YZHYTUXLZSVDSB-LJAQVGFWSA-N 385.510 7.708 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3)sc2c1 2197368 RJZFVUWLHOUJMJ-INIZCTEOSA-N 388.492 5.678 0 50 GKAA Cc1ccc(C(C)(C)C[C@@H](C)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)o1 2928675 YRWJTBVNRYFAAG-HXOBKFHXSA-N 381.947 6.677 0 50 GKAA O=C(OC(c1ccccc1)c1ccccc1)C(O)(c1ccccc1)c1ccccc1 3123874 QZTGSZVHVLWGIR-UHFFFAOYSA-N 394.470 5.255 0 50 GKAA CCCCc1ccc(NC(=O)c2cc(-c3cccnc3)nc3ccc(C)cc23)cc1 6390460 VTLZRNUVRYKTCV-UHFFFAOYSA-N 395.506 6.200 0 50 GKAA Cc1ccc(-c2nc(CN3CCCC[C@@H]3CCc3ccccn3)c(C)o2)s1 14979109 ZRBIVJHCSZAPKH-LJQANCHMSA-N 381.545 5.402 0 50 GKAA CC(C)(C)CN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 20598981 WHGRAPOZMDBPJP-UHFFFAOYSA-N 391.515 5.191 0 50 GKAA CC[C@H](NC(=O)c1sc(-c2cccnc2)nc1C)C12CC3CC(CC(C3)C1)C2 20607099 INFLPQJEIDANMU-UVLALUNPSA-N 395.572 5.238 0 50 GKAA Fc1cc(-c2ccccc2NCc2csc([C@H]3CCCO3)n2)cc(F)c1F 134868642 MFCKOFVNBQMQDE-GOSISDBHSA-N 390.430 5.691 0 50 GKAA CN(C(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)s1)c1ccc(Cl)nn1 155641968 RZPIRDLQBITCNO-UHFFFAOYSA-N 398.702 5.442 0 50 GKAA CCCCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccccc2)cc1C(C)C 231422803 OGXWBKNOZYYZHX-KRWDZBQOSA-N 375.534 5.028 0 50 GKAA CCO[C@H](C)c1noc(CN(C2CC2)[C@H]2CCCC[C@H]2C2CCCCC2)n1 242302117 YPPNRAANYOZJAS-UXPWSPDFSA-N 375.557 5.271 0 50 GKAA Cc1cc(=O)c(-c2c(-c3ccc(C(C)C)cc3)oc3cc(C)oc(=O)c23)c(O)o1 888089292 SYAZITUKXLANLG-UHFFFAOYSA-N 392.407 5.119 0 50 GKAA CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 1772492472 SMYVCRCXPSLNDH-JGQZMGLOSA-N 388.592 6.090 0 50 GKAA FC1(F)CC(Cc2nc(Cc3cccs3)nn2-c2cccc3ccccc23)C1 1875347993 DZUNQDIHRKGHTO-UHFFFAOYSA-N 395.478 5.661 0 50 GKAA CCCc1sc(NC(=O)c2ccc(C)cc2)nc1-c1ccc(OCC)cc1 1176895 QTZFTHHBCRJNJF-UHFFFAOYSA-N 380.513 5.722 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1cccc(Cl)c1 1413976 OCWUQFVJNHCROO-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA COC(=O)c1ccccc1Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 2473115 XOQLGPYABGAZCJ-UHFFFAOYSA-N 381.435 5.341 0 50 GKAA Cc1cccc(CSc2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)c1 2872475 FAYWUFARRDFCCV-UHFFFAOYSA-N 397.569 5.689 0 50 GKAA O=C1c2ccccc2N[C@H](/C=C/c2ccccc2)N1c1cccc(C(F)(F)F)c1 2999279 MRYWIDJHVPAQQB-ARKBFRDHSA-N 394.396 5.817 0 50 GKAA CCCCc1cc(=O)oc2cc(OC(=O)c3ccc(Cl)cc3Cl)ccc12 4803431 IAXOGZVWQONXQL-UHFFFAOYSA-N 391.250 5.662 0 50 GKAA CCc1ccc(OCC(=O)N(Cc2ccco2)Cc2ccccc2Cl)cc1 6810637 SWIPQAAXTUPTIB-UHFFFAOYSA-N 383.875 5.103 0 50 GKAA Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c(OC(F)F)c1 8682734 BYZTYQQPRFCLCI-UHFFFAOYSA-N 377.243 5.712 0 50 GKAA CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)Nc1cccc2ccccc12 12654105 WNIDPUANDFNGHR-UHFFFAOYSA-N 386.455 5.252 0 50 GKAA Brc1ccc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)c1 16123693 GVLSPHCBVZUIKP-UHFFFAOYSA-N 397.356 6.496 0 50 GKAA Brc1ccc(-c2cc(Br)cc(Br)c2)cc1 57990101 PMLLBFUHDNYTAP-UHFFFAOYSA-N 390.900 5.641 0 50 GKAA in-vitro Cc1c(-c2csc(NC(=O)/C=C/c3cccs3)n2)oc2ccc(F)cc12 1775964923 LNGRYPMOQCRGNU-FNORWQNLSA-N 384.457 5.717 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3C)nc2c1 989707 WCFSUZSJSFLHOE-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA Cc1cc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1 1126445 JAUJUVXBJIFHNL-UHFFFAOYSA-N 383.373 5.303 0 50 GKAA Brc1ccc(Nc2nc(NCc3ccco3)c3ccccc3n2)cc1 1144923 WYDGHRZFSRBHSA-UHFFFAOYSA-N 395.260 5.341 0 50 GKAA CCc1cc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(F)cc2)c(O)cc1OC 1162375 PANJJXALZCJKFQ-UHFFFAOYSA-N 380.341 5.178 0 50 GKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)CC(C)C 1212332 DBMZOPHFYIQBDL-UHFFFAOYSA-N 379.572 5.842 0 50 GKAA Cc1ccc(C(=O)N[C@H](Nc2ccc(C)c(C)c2)C(Cl)(Cl)Cl)cc1 2672798 IWEBQKLKSVFMPD-KRWDZBQOSA-N 385.722 5.150 0 50 GKAA Cc1cccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1 3832986 BOTSQKOOPFWXQK-UHFFFAOYSA-N 386.498 7.386 0 50 GKAA O=C(c1cccnc1)N(Cc1ccccc1)[C@@H](CC1CCCCC1)c1ccccc1 4772942 MQAVOLVBDPJMAY-SANMLTNESA-N 398.550 6.436 0 50 GKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2C(=S)NCc2ccccc2)cc1 4995937 UDOURWWPOWOYQZ-LJQANCHMSA-N 395.528 5.113 0 50 GKAA COc1ccc(-c2c3c(nc4c2CCc2ccccc2-4)-c2ccccc2CC3)cc1 13282387 ZOBJUQJIDUDLJB-UHFFFAOYSA-N 389.498 6.288 0 50 GKAA Cc1ccc2c(c1)CCCN2C(=O)c1cc(C)nc2onc(-c3ccccc3)c12 13641830 AIRPBIBISBFFRA-UHFFFAOYSA-N 383.451 5.100 0 50 GKAA COc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccccc2)(C4)C3)c(OC)c1 17967373 LVYYLTRYRCQUOE-FLCJAFJVSA-N 391.511 5.181 0 50 GKAA COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC[C@@]5(C)CC[C@H]43)CC2=O)cc1 36370900 LTFRLNBDXHBWRH-YELUDSLRSA-N 392.583 6.690 0 50 GKAA Brc1ccc(-c2cccc(-c3ccc(Br)cc3)c2)cc1 140534167 XYRNOZKOAZFOOG-UHFFFAOYSA-N 388.102 6.546 0 50 GKAA in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(CO5)[C@H]3CC[C@@]12C 253614797 CAFQTADKAGPOOJ-LBUIXAIHSA-N 386.664 7.487 0 50 GKAA C[C@H](N[C@H](C)c1cc(F)ccc1-n1cccn1)c1ccc(OC(F)(F)F)cc1 2325728271 QGPFBNVXNRAHCZ-UONOGXRCSA-N 393.384 5.322 0 50 GKAA O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cccc(Br)c1 1062894 OOMYAFYUWGYQFE-UHFFFAOYSA-N 393.712 5.345 0 50 GKAA Cc1ccccc1C(=O)N[C@H](c1ccccc1)c1ccc(Br)cc1 1110345 APVXINFBIYKQRL-HXUWFJFHSA-N 380.285 5.277 0 50 GKAA O=C(OCc1ccc(Cl)cc1)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2079706 RDLIZBJFMYBWFE-UHFFFAOYSA-N 390.826 5.414 0 50 GKAA O=C(Nc1ccc(Cc2ccncc2)cc1)C(c1ccccc1)c1ccccc1 2340365 VDYMRBJAHHHLIJ-UHFFFAOYSA-N 378.475 5.443 0 50 GKAA CCOc1cc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]2)ccc1O 2342107 NIUMLXPYSSPZNB-UHFFFAOYSA-N 390.870 6.168 0 50 GKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc(SC)ccc1Cl 2763152 CTUMTDXWIRFUBO-UHFFFAOYSA-N 383.922 5.115 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](C)CCc1ccccc1 2773866 UDZVRFKKMZINGU-LJQANCHMSA-N 394.518 5.961 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccccc1C(F)(F)F 2856073 KUPOOEOAGNUVQQ-UHFFFAOYSA-N 386.373 5.928 0 50 GKAA O=C1CC(O)=Nc2c1sc1nc(-c3ccccc3)cc(-c3ccc(F)cc3)c21 5593959 PTTJXXYRXNBGJI-UHFFFAOYSA-N 388.423 5.944 0 50 GKAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2ccc3ncccc3c2)C1 12448052 CSXGMAPSJDKGQF-IBGZPJMESA-N 376.525 5.052 0 50 GKAA C[C@@H](Cc1cccc(C(F)(F)F)c1)N1CCN(c2cccc(Cl)c2)CC1 23280470 IQBOMOWUKJLGPO-HNNXBMFYSA-N 382.857 5.112 0 50 GKAA C[C@]12CCC[C@@H]1[C@@H]1[C@H](OC(=O)c3ccccc3)C[C@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1CC2 257350490 XUOUHDBVBHWSFC-AGVIUPFISA-N 396.571 5.616 0 50 GKAA Cn1c(C(=O)Nc2cccc3nc(C(F)F)sc23)cc2cc(Cl)ccc21 2325861987 FIXLYUWOBOOIMG-UHFFFAOYSA-N 391.830 5.631 0 50 GKAA COc1ccc(C[C@@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 852955 GDSUUCHCBXITSQ-KRWDZBQOSA-N 382.467 5.017 0 50 GKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc(C)c2C)cc1 971240 HKUIDQPLIXXSPC-UHFFFAOYSA-N 378.497 5.486 0 50 GKAA CC(=O)c1ccc(NC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)cc1 1139139 HCXNDBLVXNIHJW-UHFFFAOYSA-N 394.474 5.974 0 50 GKAA Cc1ccc(C(=O)NC(=S)Nc2cc(C(C)(C)C)cc(Cl)c2O)cc1C 1180966 QVQMEKYZLGQCJH-UHFFFAOYSA-N 390.936 5.087 0 50 GKAA C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)C1 1460259 RBXYFJRGBCZTCA-GJZGRUSLSA-N 379.891 5.068 0 50 GKAA Cc1ccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c(C)c1 1868356 YSXKEILPHPATMS-UHFFFAOYSA-N 390.870 6.326 0 50 GKAA COc1ccccc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2811374 PBHOMBOIDXKSTN-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA Cc1cccc(C)c1NC(=O)C1CCC(C(=O)Nc2c(C)cccc2C)CC1 2884949 YWCPCLSZHHRRKE-UHFFFAOYSA-N 378.516 5.304 0 50 GKAA Brc1c(-c2ccccc2)sc(-c2ccccc2)c1Br 3107470 YKJNGPDROKBLFB-UHFFFAOYSA-N 394.131 6.607 0 50 GKAA COc1cc2c(cc1NC(=O)c1cc(Cl)ccc1OC)oc1ccccc12 4184149 UTUTVMWVHWMDJZ-UHFFFAOYSA-N 381.815 5.509 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1 8739087 VLUQJKDETJZNAW-UHFFFAOYSA-N 379.268 5.134 0 50 GKAA C[C@@H](NC(=O)Nc1ccccc1Br)c1ccc(C(C)(C)C)cc1 13745418 RRHNYMLVFBBTET-CYBMUJFWSA-N 375.310 5.629 0 50 GKAA CC(C)c1nc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)co1 67886556 FDUMHFSQDZFXDI-UHFFFAOYSA-N 398.890 5.219 0 50 GKAA Brc1ccc(-c2ccc(-c3csc(-c4cnccn4)n3)cc2)cc1 84847185 RIFRAGFPWFOWGB-UHFFFAOYSA-N 394.297 5.697 0 50 GKAA O=C(Nc1c(-c2cccs2)nc2ccc(Cl)cn12)c1ccc(Cl)cc1 624113 LUIGTAXUAFMPQZ-UHFFFAOYSA-N 388.279 5.622 0 50 GKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 674990 BYSCMVRKHYQLKQ-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccccc1 793650 WUAYEOACBJPZDR-UHFFFAOYSA-N 393.240 5.510 0 50 GKAA CCOC(=O)c1ccc(Nc2ncnc3scc(-c4ccccc4)c23)cc1 951921 YUGYXFOPBDTPRB-UHFFFAOYSA-N 375.453 5.279 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(Cl)cc1 1040876 WQNSXOPXHSVWFF-UHFFFAOYSA-N 393.693 5.478 0 50 GKAA CCOc1ccccc1NC(=S)Nc1ccc(Br)c(Cl)c1 1119946 FSOHTZLXBSEDPY-UHFFFAOYSA-N 385.714 5.310 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C)c3ccccc3n2)o1 1200396 PCKRNLCVKDXRNQ-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA CC[C@@H](C)N(C(=O)C(C)(C)C)c1ccc(N(C(=O)C(C)(C)C)[C@H](C)CC)cc1 2519831 PILYYPOOKHLGJD-QZTJIDSGSA-N 388.596 6.042 0 50 GKAA CCCCC(=O)Nc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1OC 2821474 GPYVRPWXEYZBCY-UHFFFAOYSA-N 395.286 5.383 0 50 GKAA C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O 3881345 UYIFTLBWAOGQBI-BZDYCCQFSA-N 376.496 5.123 0 50 GKAA world Fc1ccc(/C=C/C2=NN(c3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)cc1 4031134 VTZIEUDMZRPDQQ-SAZGEIKLSA-N 378.397 6.125 0 50 GKAA CC(C)CCC[C@@H](C)CCOc1ccc(OCC[C@H](C)CCCC(C)C)cc1 5019611 KXBVZLQGEJXWDW-DNQXCXABSA-N 390.652 8.149 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(F)cc1)O2 6048347 OOWMDRIYPCNZQC-UPVQGACJSA-N 388.442 5.467 0 50 GKAA Fc1ccc(NC(=S)Nc2ccn(Cc3ccccc3Cl)n2)cc1Cl 13330837 ISNFYRNCOUTVAR-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA CSc1ccccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19832114 SAYNTFISQZSNQB-UHFFFAOYSA-N 388.536 5.219 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cc1 20603068 OVTSMHBHXUAYKL-UHFFFAOYSA-N 377.438 5.955 0 50 GKAA O=C(c1csc([C@H]2CCCO2)n1)N(Cc1ccc(Cl)c(Cl)c1)C1CC1 121370134 JXAVEGBTPGLLFW-MRXNPFEDSA-N 397.327 5.106 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC(=O)C[C@]4(C)[C@@H]3CC[C@]12C 257349803 RHEVDIMHCWCAIX-WJXCHTDVSA-N 386.664 7.677 0 50 GKAA Cc1nc2ccc(C(=O)Nc3ccc(NC(=O)C(C)C)c(Cl)c3)cc2s1 952966178 IEKRNGJVISSOKJ-UHFFFAOYSA-N 387.892 5.105 0 50 GKAA C[C@H](NC(=O)N1CCC[C@]1(C)c1ccc(C(F)(F)F)cc1)c1ccc(F)cc1 1875305575 FPQGTCIGDSNNLF-VBKZILBWSA-N 394.412 5.626 0 50 GKAA O=C(COc1nc2ccccc2s1)N1c2ccccc2CCc2ccccc21 852671 JYUNQGXBDIQVLU-UHFFFAOYSA-N 386.476 5.139 0 50 GKAA COc1ccc(C(=O)CSc2nc(-c3ccccc3)nc3c2CCCC3)cc1 938761 RIIKFMLPUWBJJH-UHFFFAOYSA-N 390.508 5.006 0 50 GKAA Cc1cc(C)cc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 940097 BBHGOGWYKOOQFU-UHFFFAOYSA-N 392.432 5.483 0 50 GKAA aggregator Cc1cc(C)cc(NC2=C(Cl)C(=O)N(c3cc(Cl)ccc3Cl)C2=O)c1 941288 SRCRPIKOIDWAOA-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3ccccc3n2)s1 1457168 CJCAUPWUAVJOQH-HZPDHXFCSA-N 378.541 5.644 0 50 GKAA Cc1ccc(Nc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1Br 1778449 CWUFUYCNNBKKCB-JTQLQIEISA-N 388.334 5.631 0 50 GKAA COP(=O)(OC)O/C(=C/Br)c1ccc(Cl)cc1Cl 2019813 LOOAGTDYKNUDBZ-UXBLZVDNSA-N 375.970 5.104 0 50 GKAA CCC(=O)N(CC[C@H](Cc1ccccc1)c1ccc(OC)cc1)Cc1ccco1 2347864 DAZDPMLXSMQZLJ-JOCHJYFZSA-N 391.511 5.443 0 50 GKAA O=C(COC(=O)c1ccc(Br)o1)c1ccc(C2CCCCC2)cc1 2766416 BZLZHVCUEJTNRB-UHFFFAOYSA-N 391.261 5.130 0 50 GKAA Brc1ccc(-c2csc(N3CC[C@H](c4ccccc4)C3)n2)cc1 2812098 VVPPEWSHABGJGH-INIZCTEOSA-N 385.330 5.567 0 50 GKAA O=C(OCc1ccccc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 2839448 YJVRJKXKDZMNPK-UHFFFAOYSA-N 390.826 5.414 0 50 GKAA CCCCOc1cccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c1 2999753 ROZCCYVBBJKOAO-UHFFFAOYSA-N 386.904 5.895 0 50 GKAA CC(C)CC(=O)N[C@@H](Nc1c(Cl)cccc1Cl)C(Cl)(Cl)Cl 3051310 IVVHHQMBVRFMOJ-LBPRGKRZSA-N 392.541 5.264 0 50 GKAA O=C(Nc1ncc(Cc2ccc(SC(F)F)cc2)s1)c1ccccc1 4746849 SHZFLEBNLKTZGU-UHFFFAOYSA-N 376.453 5.301 0 50 GKAA C[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21 4854216 AXIJPJJWZKKPEQ-RXVVDRJESA-N 380.900 5.818 0 50 GKAA CC(C)OC(=O)c1ccsc1NC(=O)c1sc2cccc(F)c2c1Cl 6389019 BXOMVAVVLGAKEC-UHFFFAOYSA-N 397.880 5.573 0 50 GKAA Cc1cc(Cl)ccc1OCCCc1nnc(S)n1-c1cccc(C)c1C 6401502 GLCPOXYSWIOWDK-UHFFFAOYSA-N 387.936 5.146 0 50 GKAA COC(=O)c1c(NC(=O)c2cc(Cl)cc(Cl)c2)sc2c1CCCCC2 6735030 QXZZDESMTNEQRY-UHFFFAOYSA-N 398.311 5.363 0 50 GKAA COc1ccccc1-c1cc(C(F)F)c2c(C)nn(Cc3ccccc3)c2n1 20615170 PERSLNKMFWGLJO-UHFFFAOYSA-N 379.410 5.401 0 50 GKAA Brc1ccc2c3ccc(Br)cc3c3nccnc3c2c1 147279102 PODXMJZWPPXECD-UHFFFAOYSA-N 388.062 5.461 0 50 GKAA CCCC[Sn](CCCC)(CCCC)[C@@H]1CCCC(=O)C1 169804940 TUGIUFUWQJLGCJ-UHFFFAOYSA-N 387.196 6.349 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C/c1ccc(F)cc1)[C@H]2O 253499526 PMEHFZAZGYAERC-SEHSWCOWSA-N 396.546 5.504 0 50 GKAA CC[C@H]1[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](CC)[C@@H]1O 822699292 UGLLVIZLFHSTBT-HGJUEJDCSA-N 378.343 5.792 0 50 GKAA CCOc1ccc(-n2c(N)c(C(=O)Nc3cc(C)ccc3C)sc2=S)cc1 1775976444 MLZYPGHZHMSGJN-UHFFFAOYSA-N 399.541 5.118 0 50 GKAA Cc1cccc(-c2ccc(C(=O)N3CCC[C@H]3c3cc(F)ccc3F)c(O)n2)c1 2325818698 SMBAZUKZLQVCDJ-NRFANRHFSA-N 394.421 5.018 0 50 GKAA Cc1ccc(N[C@@H](NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)cc1 825885 CNRPYCWHASQUNN-HNNXBMFYSA-N 387.694 5.030 0 50 GKAA Cc1ccc(CNC(=O)CSc2nc3cc(C(F)(F)F)ccc3s2)cc1 1089463 FAJMIEFDHRITKO-UHFFFAOYSA-N 396.459 5.032 0 50 GKAA CCOC(=O)c1ccccc1NC(=O)CSCc1c(Cl)cccc1Cl 1127048 LORWYFZJBPBZFU-UHFFFAOYSA-N 398.311 5.042 0 50 GKAA Cc1cc2ncn(C(=O)c3cc(-c4ccccc4)nc4ccccc34)c2cc1C 1218377 WZQGRTGWKANEBP-UHFFFAOYSA-N 377.447 5.557 0 50 GKAA CCCOc1ccc(-c2cc(C(=O)Nc3ccccn3)c3ccccc3n2)cc1 2103376 WBMULIJFJVWFDC-UHFFFAOYSA-N 383.451 5.338 0 50 GKAA O=C(Nc1nnc(-c2ccc(Cl)cc2)s1)Nc1ccc(Cl)cc1Cl 2352374 KSBFWJRAXFPHMB-UHFFFAOYSA-N 399.690 5.809 0 50 GKAA CC[C@@]1(C)C[C@](CCNCc2ccc(F)cc2)(c2ccccc2OC)CCO1 4821801 JNPXRELHFXVHQB-BJKOFHAPSA-N 385.523 5.231 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nnc(/C=C/c2ccccc2Cl)s1 4899293 JVGOPPPJXGBEIY-BJMVGYQFSA-N 391.283 5.659 0 50 GKAA Fc1ccc(C2=NN(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)C2)cc1 4948494 BLSGHCUSPVVHPY-OAQYLSRUSA-N 385.269 6.488 0 50 GKAA CC(C)(OC(=O)Nc1cccc2ccccc12)C(F)(F)[C@@H](F)C(F)(F)F 5481351 REVZXCMXLVDDKI-CYBMUJFWSA-N 379.300 5.703 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Cc2ccccc2F)s1 8743307 HTKFWSIUTFVWKL-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA CCn1cc(CN2CC[C@H](c3ccc(F)c(F)c3)Sc3ccccc32)c(C)n1 12243853 LHSKHQZUESHCGR-OAQYLSRUSA-N 399.510 5.733 0 50 GKAA Cc1ccc(-n2c(SCC(N)=O)nc(-c3ccccc3)c2-c2ccccc2)cc1 22289143 TZFXHSUEIXEXTK-UHFFFAOYSA-N 399.519 5.092 0 50 GKAA O=C(NCc1c(OC(=O)c2ccc(F)cc2)ccc2ccccc12)c1ccccc1 34132427 AEKRVQNABWJPJQ-UHFFFAOYSA-N 399.421 5.128 0 50 GKAA Cc1ccc(-n2cc(CN3CCC(F)(F)CC3)c(-c3cccc(C)c3)n2)cc1 72419868 UJMJRHGKUOWVRT-UHFFFAOYSA-N 381.470 5.387 0 50 GKAA Brc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1 145546314 BPMSGKUGXMWVBH-UHFFFAOYSA-N 387.280 6.240 0 50 GKAA Cc1ccc(NCc2cc(NC(=O)OC(C)(C)C)ccc2Br)cn1 1875332292 UMRKVVJXJNAHHP-UHFFFAOYSA-N 392.297 5.112 0 50 GKAA COc1cc(CNc2ccc(NC(C)=O)cc2)ccc1OCc1ccccc1C 624302 JLJWOSSYTSZTIY-UHFFFAOYSA-N 390.483 5.153 0 50 GKAA O=C(Nc1ncc(Cc2ccccc2)s1)C(c1ccccc1)c1ccccc1 625256 LXTQXHCHHRSMGJ-UHFFFAOYSA-N 384.504 5.505 0 50 GKAA CCOc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 643345 DMXQFYRSRQRSGZ-UHFFFAOYSA-N 377.284 5.375 0 50 GKAA Cc1cc(NC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)no1 674674 YREIXJRGIAVPQQ-UHFFFAOYSA-N 385.467 5.748 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)c1cc(-c2cccs2)nc2ccccc12 1218417 IHDGFUYVESPFKT-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA O=C(Cc1ccccc1)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1 1218720 JJFXVLSOPUWFJO-UHFFFAOYSA-N 377.296 5.222 0 50 GKAA CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1 2568244 YNZFFALZMRAPHQ-SYYKKAFVSA-N 376.581 5.657 0 50 GKAA biogenic,in-vivo O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 2582919 GXXAGPZCPKDNHU-UHFFFAOYSA-N 393.826 5.399 0 50 GKAA CCc1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2C(F)(F)F)cc1 2837148 XKJSZLCHCFHDMW-UHFFFAOYSA-N 386.826 5.048 0 50 GKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1c(F)c(F)c(F)c(F)c1F 2846377 DGTIXLRCYSILBW-UHFFFAOYSA-N 377.268 5.534 0 50 GKAA C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 2862620 XHAGSZFDBJHICU-GFCCVEGCSA-N 399.840 6.062 0 50 GKAA COc1ccc(Cl)cc1S(=O)(=O)N(C1CCCCC1)C1CCCCC1 3017427 RKHSSNOSEWBGLH-UHFFFAOYSA-N 385.957 5.005 0 50 GKAA O=c1[nH]c(-c2ccc(-c3ccc(Cl)cc3)o2)nc2sc3c(c12)CCCC3 4701821 CNQGEYWFERYZRI-UHFFFAOYSA-N 382.872 5.444 0 50 GKAA COc1ccc(-c2cnc3ccccc3n2)cc1NC(=O)c1ccc(Cl)cc1 4841885 OZWWVMOYDRSZGS-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)cc1N1CCCCC1)c1ccccc1Cl 4998958 KUNUOKRMDSYWIR-UHFFFAOYSA-N 397.950 5.573 0 50 GKAA C[C@H](NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1ccncc1 5048682 QZBCUEVUEXOQIT-ZDUSSCGKSA-N 393.899 5.503 0 50 GKAA Cn1c(SCc2csc(-c3ccccc3Cl)n2)nnc1-c1ccco1 5864802 FNGDHNXXXDYCDJ-UHFFFAOYSA-N 388.905 5.144 0 50 GKAA Cc1cc(C(F)F)nc2sc3c(c12)N[C@@H](c1ccc(Cl)cc1)NC3=O 6613242 OSUZFUAFEOIYGI-OAHLLOKOSA-N 379.819 5.050 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N3CCC(C)CC3)cc(-c3ccccn3)nc12 6921201 HGVOQLXRTVBKLV-UHFFFAOYSA-N 379.891 5.131 0 50 GKAA Cc1ccccc1-c1ccc(CN2CCC(CO)(C[C@H]3CCCCO3)CC2)cc1 15063648 SRAKATREZQLTIV-XMMPIXPASA-N 393.571 5.196 0 50 GKAA Cc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(C)c1 25583099 IMUPXHBWFQUCPJ-PXDATVDWSA-N 398.462 5.274 0 50 GKAA COc1cccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)c1 37867350 ZWNLYEVYCOXHJQ-UHFFFAOYSA-N 383.451 5.175 0 50 GKAA Brc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21 112990933 UIUSRIQSFHZPSQ-UHFFFAOYSA-N 395.299 6.793 0 50 GKAA in-vitro FC(F)(F)c1nc(Cl)ccc1CNc1ccccc1OCc1cscn1 170616072 XXWJGZHFBIOHPG-UHFFFAOYSA-N 399.825 5.401 0 50 GKAA Cc1ccccc1-c1nc(COC(=O)Cc2cc3c(ccc4ccccc43)o2)no1 2325852153 UUGMRHGQYSIVJQ-UHFFFAOYSA-N 398.418 5.230 0 50 GKAA O=C(N[C@@H]1CC[C@H](c2ccccc2F)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866471 MGMSJYVLZTXSNM-DKKFBQAASA-N 386.898 5.361 0 50 GKAA CCOc1ccc(/C=C/C(=O)Nc2nc(-c3ccc(C)cc3)cs2)cc1OC 946998 VCHAVYUDYFCFLD-XYOKQWHBSA-N 394.496 5.178 0 50 GKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1ccc2ccccc2c1 1094683 TWSLEBOJVAKTJU-UHFFFAOYSA-N 376.308 6.019 0 50 GKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1cccs1 1104436 FFSHYVUGIGKCOO-UHFFFAOYSA-N 382.510 5.193 0 50 GKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 1191689 VIUSTGIFDKVVTK-UHFFFAOYSA-N 381.435 5.113 0 50 GKAA CCOc1cccc2cc(C(=O)N[C@@H](C)c3ccc([C@@H](C)CC)cc3)c(=O)oc12 2111710 YYPUISLFWKMWIS-HOTGVXAUSA-N 393.483 5.196 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2115061 NOYGQZDIPVWKRB-QHCPKHFHSA-N 375.537 6.591 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](/C=C/c1ccccc1)Nc1ccccc1-2 2914638 ZPEFZVFYDZZLQQ-KQDNUWKFSA-N 390.512 5.275 0 50 GKAA O=C(NCCSCc1ccccc1Cl)C(c1ccccc1)c1ccccc1 2927374 HDAYBOIEUGAJJE-UHFFFAOYSA-N 395.955 5.522 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccc(C)c(C)c3)cc2)n1 64801400 BYWOFVLWTCWHMW-UHFFFAOYSA-N 390.491 5.221 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccccc2Cl)c(OC)c1 64984898 OYBICJDOXBGTME-LJQANCHMSA-N 388.895 5.506 0 50 GKAA CN(C(=O)OC(C)(C)C)C1CCC(NCc2cccc(-c3ccncc3)c2)CC1 97455250 RJSOJAALCCJCNJ-UHFFFAOYSA-N 395.547 5.016 0 50 GKAA COc1ccc(-c2c/c(=N\O)oc3cc4c(cc23)CCC2(CCCCC2)O4)cc1 138137006 TTYAXKDOZNUUFS-WJTDDFOZSA-N 391.467 5.426 0 50 GKAA Cc1cccc(NC(=O)N2[C@H](c3ccccc3)CC(=O)[C@H](C)[C@H]2c2ccccc2)c1 229978272 BUHGFSNVBGDUNT-QXWFJRNPSA-N 398.506 5.920 0 50 GKAA COC1=CC2=CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 257347439 HZGAVSXFQLVPQO-TVTFJFSBSA-N 398.675 8.168 0 50 GKAA O=C(c1cccc(-c2cccc(O)n2)c1)N(CCC1=CCCCC1)CC1CC1 426715798 BEKNXAWOFXEWCP-UHFFFAOYSA-N 376.500 5.197 0 50 GKAA CN1CCC(n2ncc3cc(-c4ccc(Oc5ccccc5)cc4)cnc32)CC1 2325824856 SZWTZGXOGXEZRL-UHFFFAOYSA-N 384.483 5.157 0 50 GKAA Cc1nc(NC(=O)Nc2ccc(Cl)cc2)sc1CC(Cl)(Cl)Cl 1051149 JASKFDWTAMVZLA-UHFFFAOYSA-N 399.130 5.662 0 50 GKAA O=C(C[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCC1=O)c1ccccc1 1120386 ZFSUELMARGAKJU-DLBZAZTESA-N 375.295 6.109 0 50 GKAA Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(C)c1 1140761 XANCEJWWUYCKLV-UHFFFAOYSA-N 395.528 5.382 0 50 GKAA Cc1c(NC(=O)c2ccc(Cl)c(Cl)c2)cccc1-c1nc2ncccc2o1 1208500 ALFISRWMDFTOHF-UHFFFAOYSA-N 398.249 5.757 0 50 GKAA CC1(C)c2c(c(-c3ccccc3)c3ccccc3c2-c2ccccc2)S1(=O)=O 1721962 RJLBMXKMGWZESF-UHFFFAOYSA-N 384.500 6.196 0 50 GKAA Clc1ccccc1OCc1ccc(-c2nc3c4ccccc4ncn3n2)cc1 2806432 CTJSIQCIGAUIMW-UHFFFAOYSA-N 386.842 5.177 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H](C)c4ccccc4)cc3)sc2c1 2988342 GWQWYJGGLWITSO-QGZVFWFLSA-N 386.520 6.404 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)cc1 4911952 LZXWLWAAIZUSIX-FQEVSTJZSA-N 393.527 5.535 0 50 GKAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccccc3OC)oc2C)c1 11933820 ZAEJNKLUJOLPRW-NRFANRHFSA-N 378.472 5.004 0 50 GKAA CC(=O)c1cccc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)c1 12612457 BXHRMWZSDINCCO-UHFFFAOYSA-N 398.934 5.174 0 50 GKAA Fc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCC(F)(F)F)cc1 19634794 WKNRHCOCDLFJNQ-FQEVSTJZSA-N 376.397 5.597 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(C)cc1)O2 216147401 FOGRDVGCAFALFO-UKILVPOCSA-N 384.479 5.636 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)c1cc(Cl)c(Cl)c(Cl)c1 220133461 IOWCPIIOOOTTRC-UHFFFAOYSA-N 384.473 6.215 0 50 GKAA O=C(c1cc(-c2cccnc2)nc2ccccc12)N1CCCC[C@@H]1c1ccccn1 426563166 TVMOVLIOMPLOME-XMMPIXPASA-N 394.478 5.059 0 50 GKAA Cc1cc(NC(=O)c2ccc(Cn3cccc3)cc2)ccc1NC(=O)C(C)(C)C 952972273 GDRALWPFIMSFAL-UHFFFAOYSA-N 389.499 5.082 0 50 GKAA O=C(N[C@@H](Sc1ccccc1)C(Cl)(Cl)Cl)c1cccc(Cl)c1 973362 ALXLXGYISPSVPA-AWEZNQCLSA-N 395.138 5.558 0 50 GKAA Cc1ccc2nc(N3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)sc2c1 988079 MDGLACLZXZCJQV-UHFFFAOYSA-N 378.840 5.212 0 50 GKAA CCOC(=O)c1ccc(NC(=O)CC2c3ccccc3Oc3ccccc32)cc1 1125046 STUIMIVYHHYRLL-UHFFFAOYSA-N 387.435 5.130 0 50 GKAA COc1ccccc1Oc1coc2cc(OCc3ccccc3C)ccc2c1=O 1132473 ICEAIJRPAHJMDA-UHFFFAOYSA-N 388.419 5.481 0 50 GKAA biogenic CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 1145065 XYEGLLYJJFDLAA-MRXNPFEDSA-N 392.455 5.063 0 50 GKAA Cc1ccc(N2C(=O)c3cccc(Oc4ccc(Cl)cc4)c3C2=O)c(C)c1 1166925 SDVYXYFTAWKKJA-UHFFFAOYSA-N 377.827 5.550 0 50 GKAA aggregator COC(=O)[C@@H]1CC(c2ccccc2)=C(c2ccccc2)C[C@H]1C(=O)c1ccccc1 1199000 HKRLJTSVUMUEAR-JWQCQUIFSA-N 396.486 5.680 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)cc1 1206264 HLWSDGNDVAGGCL-UHFFFAOYSA-N 387.439 5.177 0 50 GKAA Clc1ccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)cc2)cc1 2806805 JSYIXLBVBQTBBG-UHFFFAOYSA-N 386.842 5.177 0 50 GKAA O=C(Nc1ccc(Cl)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 2810385 MXMUXVAVKVJJFU-UHFFFAOYSA-N 391.833 5.584 0 50 GKAA O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccccc1 2971888 FLGLJNLPIBZDBO-QNGOZBTKSA-N 387.460 5.507 0 50 GKAA COc1ccc(-n2c(/C=C/c3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 4419844 SGFJTFRABDKNTP-OVCLIPMQSA-N 388.854 5.218 0 50 GKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@@H](c1ccccc1)C2 4912588 NMMPNXLSFSACHF-IBGZPJMESA-N 387.479 5.003 0 50 GKAA Oc1cccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)c1 5286170 RBKXBTCQWWYWIP-UHFFFAOYSA-N 381.262 6.423 0 50 GKAA O=C(CCC1CCCCC1)Nc1nnc(SCc2ccccc2Cl)s1 6668467 FLRTYSOSVFFJAW-UHFFFAOYSA-N 395.981 5.783 0 50 GKAA COc1ccc(C(=O)C[C@@H](Nc2ccc3ccccc3c2)c2ccncc2)cc1 16667583 LWWYCPVMMOWFRB-XMMPIXPASA-N 382.463 5.670 0 50 GKAA COc1cccc(-c2nc3cc(F)ccc3cc2CN[C@H](C)c2cccs2)c1 64093912 WPCLSMZSJAPWFB-OAHLLOKOSA-N 392.499 5.962 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@](C)(CCc1ccccc1)[Si](C)(C)C 169831405 ACLJINCIOUTCMZ-NQRVTCLYSA-N 388.668 6.722 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(c4cccnc4)=CC[C@@H]32)C1 1857524475 UVIQSJCZCSLXRZ-IRAXVNTPSA-N 391.555 5.969 0 50 GKAA FC(F)(F)c1ccnc(N2CCC(c3nc(-c4ccncc4)cs3)CC2)c1 1875256743 WHUZYBXGHCNPAK-UHFFFAOYSA-N 390.434 5.003 0 50 GKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(N4CCOC4=O)cc3)ccc21 2325757831 PXYOZSWAXBIGFQ-UHFFFAOYSA-N 392.499 5.245 0 50 GKAA CCOc1ccc([C@H]2C[C@H](c3ccc(-c4ccccc4)cc3)n3ncnc3N2)cc1 638075 UAJPVZXUSIODHE-DNQXCXABSA-N 396.494 5.490 0 50 GKAA Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 662476 VEOWIIWGSZYCNY-QFIPXVFZSA-N 398.911 5.436 0 50 GKAA COC(=O)c1cc(C(C)C)sc1NC(=O)Cc1ccc(Cl)c(Cl)c1 1002822 CMTYDFHSEXQFDE-UHFFFAOYSA-N 386.300 5.146 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)cc1 1200321 ZSTNGRUEOGHSPG-UHFFFAOYSA-N 380.447 5.665 0 50 GKAA O=C(Nc1ncc(Cc2cccc3ccccc23)s1)c1ccccc1Cl 1217367 DFSKOYHLJBUONA-UHFFFAOYSA-N 378.884 5.793 0 50 GKAA CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 1833685 ZNSUGEQEFLIXSX-UHFFFAOYSA-N 397.478 6.036 0 50 GKAA biogenic,in-vitro CC1(C)[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Cl)Cl 2032615 RLLPVAHGXHCWKJ-PKOBYXMFSA-N 391.294 6.113 0 50 GKAA biogenic,fda Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O[C@@H](C)C(=O)c1ccccc1 2312913 PMSKJEIGIASZKE-SFHVURJKSA-N 395.458 5.638 0 50 GKAA Cc1c2occ(-c3ccc(Br)cc3)c2cc2c3c(c(=O)oc12)CCC3 2331106 YBOXEHPQXLSKJC-UHFFFAOYSA-N 395.252 5.766 0 50 GKAA CCCSc1nnc2c(n1)O[C@@H](c1cc(C)ccc1C)Nc1ccccc1-2 2911916 BTDUVDZCDNUSOC-IBGZPJMESA-N 378.501 5.161 0 50 GKAA CC(C)(C)[C@H]1CCc2c(-c3nnc(S)n3Cc3ccccc3)csc2C1 6615456 XSWCGWMMVWNOSJ-HNNXBMFYSA-N 383.586 5.495 0 50 GKAA Cc1cccc2c(C(=O)NCc3ccco3)cc(-c3ccc(Cl)cc3)nc12 6789514 CULHUQXFQDRJSD-UHFFFAOYSA-N 376.843 5.387 0 50 GKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1cc2nccc(-c3cccs3)n2n1 13643820 UFWNEYJLEUWKGS-UHFFFAOYSA-N 389.267 5.017 0 50 GKAA CCc1c(-c2nnc(-c3cc(Br)ccc3Cl)o2)csc1C 17078382 CJAAUCRLRXIXOR-UHFFFAOYSA-N 383.698 5.752 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCCC[C@@H]1CCc1ccccn1 67871717 XKJBQWRPRBZNAO-LJQANCHMSA-N 395.934 5.686 0 50 GKAA COc1ccc(CO[C@H]2C(=O)[C@@H]3CCCC[C@@H]3CC=C3CC[C@H]2C3(C)C)cc1 1501069205 KNMKFVGBIOCROQ-QMBPOEKNSA-N 382.544 5.722 0 50 GKAA c1ccc(-c2cccc(C3=N[C@@H](c4ccccc4)[C@@H](c4ccccc4)O3)n2)cc1 1857523990 GEGIOXAHQGYSFZ-LOSJGSFVSA-N 376.459 6.008 0 50 GKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1ccco1 676373 NKLWJIYMNKVZSH-UHFFFAOYSA-N 383.469 5.345 0 50 GKAA Nc1c(C(=O)c2ccccc2)sc2nc(C(F)(F)F)c3c(c12)CCCC3 696046 ANCIQCQYMYIGFW-UHFFFAOYSA-N 376.403 5.007 0 50 GKAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(Cl)c2Cl)CC(=O)N1 709272 OCPWZUPWKPYBEI-HNNXBMFYSA-N 396.314 5.137 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccccc1Cl 865360 SNKHNUJHAOPTTQ-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA CCSc1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 998430 JRWRVANBHWMNBS-HNNXBMFYSA-N 387.555 5.122 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cccs2)sc(CC)c1-c1cccs1 1061047 BCDLCNCAEWYMNQ-UHFFFAOYSA-N 391.539 5.530 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)Nc3ccc(Cl)cc3F)o2)cc1 1083385 KJHFOKHYNGIVOR-UHFFFAOYSA-N 387.838 5.856 0 50 GKAA Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)c1 1154376 KWHRJFHYFGEZOE-UHFFFAOYSA-N 394.371 5.129 0 50 GKAA Cc1cc(Br)ccc1OCC(=O)Nc1cccc(Cl)c1Cl 1160055 AMOMQRRKBVKTQN-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA Cc1cc(NC(=O)c2cccc3ccccc23)ccc1NC(=O)c1ccccc1 1208718 ZQOZHGAZBTUAGJ-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccco3)nc2c1-c1ccc(Cl)cc1 1411089 KTXFEDNGXKGNOD-UHFFFAOYSA-N 377.753 5.637 0 50 GKAA CC(C)(C)c1cc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc(C(C)(C)C)c1 2023134 PVIXTEDJCFSPPE-UHFFFAOYSA-N 392.583 7.549 0 50 GKAA Brc1ccc(-c2nc(-c3ccccc3)cc(N3CCCCC3)n2)cc1 2496867 RZBIRHIOVSBJBW-UHFFFAOYSA-N 394.316 5.563 0 50 GKAA Cc1ccc2cccc(OCCCCOc3cccc(Br)c3)c2n1 2823694 XIVZYPVNZNCTAH-UHFFFAOYSA-N 386.289 5.544 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1 2852855 WZWKTTHRDCJKAU-NSHDSACASA-N 384.879 6.264 0 50 GKAA CCOc1cccc(N[C@@H](c2ccccc2)P2(=O)OCC(C)(C)CO2)c1 2895752 KDTWVMOPMXYFDZ-LJQANCHMSA-N 375.405 5.462 0 50 GKAA CCC[C@@H](C)c1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 4740476 SEJKGFHKKWHQMR-QAPCUYQASA-N 397.569 5.914 0 50 GKAA O=C1c2ccc(Oc3ccccc3)cc2Oc2ccccc2N1Cc1ccccc1 4743484 GPTWHCPKOWRIFD-UHFFFAOYSA-N 393.442 6.432 0 50 GKAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccccc3)[nH]2)cc1O 4813044 QWTCJAYOWJNLLF-UHFFFAOYSA-N 376.843 5.778 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 4854202 NOSGYGLPTRYOMJ-GHTZIAJQSA-N 396.899 5.652 0 50 GKAA CC(=O)[C@H](C(=O)c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21 100833007 PYEVAXSVSVWERE-NRFANRHFSA-N 376.452 5.510 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](C1CCCCC1)O2 216147501 SWGGVOQIXZZHIK-LADGPHEKSA-N 376.500 5.535 0 50 GKAA ClC(Cl)=Cn1sc(=Nc2ccccc2)nc1-c1ccc(Cl)cc1 334157804 KDWLNGJTKXATOT-UHFFFAOYSA-N 382.703 5.731 0 50 GKAA CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC 608359 ZOWYFYXTIWQBEP-UHFFFAOYSA-N 395.499 5.420 0 50 GKAA biogenic,world Cc1cccc(-c2cc(C(=O)N3CCCc4ccccc43)c3ccccc3n2)c1 671132 WQYLZKUBEXOBMX-UHFFFAOYSA-N 378.475 5.803 0 50 GKAA aggregator Cc1nc2sc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)c2c(C)c1Cl 974259 JSKMVFHDGTXEPV-UHFFFAOYSA-N 399.825 5.420 0 50 GKAA CCOC(=O)c1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 1141235 UBNZQCJSSUYUDP-UHFFFAOYSA-N 391.492 5.408 0 50 GKAA CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OC(C)=O 1154350 ONHLBCXWCIEFGZ-UHFFFAOYSA-N 394.320 5.106 0 50 GKAA Cc1ccc(Nc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1Br 1778451 CWUFUYCNNBKKCB-SNVBAGLBSA-N 388.334 5.631 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1C(=O)Cc1ccccc1 4694097 WWDBEEMXJBSVGF-UHFFFAOYSA-N 387.523 5.657 0 50 GKAA O=[S@](c1ccc2ccccc2c1)N(Cc1ccc(F)cc1)Cc1ccco1 4954611 YECYMJTTXAIBIY-MHZLTWQESA-N 379.456 5.297 0 50 GKAA C[C@@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)NC(C)(C)C 7259614 UYSXVXXNXVOEIK-OAHLLOKOSA-N 380.513 5.404 0 50 GKAA Clc1ccc(Cl)c(NCc2nc3ccccc3n2Cc2ccccc2)c1 13801300 DPHWQQFWMWEKQS-UHFFFAOYSA-N 382.294 6.004 0 50 GKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)c1 20604267 NNHARTPCEHIGFN-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCN(c2ccccc2)C[C@@H]1C 55099409 GHZNPXCTRGYORS-INIZCTEOSA-N 381.907 5.014 0 50 GKAA CSc1ccc2cc(CN3CCC(O)CC3)c(-c3ccc(Cl)cc3)nc2c1 72418291 GXBJVORCQWQJGK-UHFFFAOYSA-N 398.959 5.234 0 50 GKAA COc1ccc2cc(-c3oc4c(c(O)nc5ccccc54)c3CC(=O)O)ccc2c1 1857526543 LHYCTCLSSKUHGK-UHFFFAOYSA-N 399.402 5.143 0 50 GKAA CCOc1ccc(/C=C/C(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)cc1 848331 PSLLOGXIGODMLV-DHZHZOJOSA-N 398.915 5.438 0 50 GKAA C[C@@]12C(=O)N(c3ccccc3Cl)C(=O)[C@H]1C1c3ccccc3C2c2ccccc21 1180794 HCAGGONZRHMCBA-SGDKSWKTSA-N 399.877 5.127 0 50 GKAA COc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1212094 IZLRGLHGCQATLD-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OC(=O)c3ccc(Cl)cc3Cl)ccc12 1806213 CDHPIQNZFRKELS-UHFFFAOYSA-N 391.250 5.580 0 50 GKAA Cc1ccc(-c2csc3ncnc(N4CCC(Cc5ccccc5)CC4)c23)cc1 1895174 AJNWFDMTRSZOPK-UHFFFAOYSA-N 399.563 6.126 0 50 GKAA Cc1ccccc1C(=O)Nc1cc(-c2nc3ccccc3s2)ccc1Cl 2811455 BTYJDOPEMYUBKK-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA Cc1cccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)c1C 2830542 CASJLFGYADKVQN-UHFFFAOYSA-N 392.543 5.092 0 50 GKAA CCOC(=O)c1ccc2ccccc2c1-c1c(C(=O)OC)ccc2ccccc12 3131438 HGSXNDYYDQKBTE-UHFFFAOYSA-N 384.431 5.623 0 50 GKAA Oc1ccc(C(O)(c2ccccc2)c2ccc(O)c3ccccc23)c2ccccc12 4262322 OUYLDJXFDLBCTQ-UHFFFAOYSA-N 392.454 5.688 0 50 GKAA Cc1ccc(-n2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1 4541710 RFZBRFSCRBCSQD-UHFFFAOYSA-N 386.498 7.182 0 50 GKAA CCCCN(CCCC)CCSCC(=O)Nc1cc(Cl)ccc1Cl 4579038 MMIMTINEUHVWNH-UHFFFAOYSA-N 391.408 5.567 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)CSCc4ccccc4)cc3)nc2c1 4827698 YJKBYDGIVSVYNR-UHFFFAOYSA-N 388.492 5.675 0 50 GKAA Cc1nc(-c2ccc(Cl)cc2)sc1[C@@H](C)OC(=O)c1ccc(Cl)cc1 6921841 DYKSSILWJCXGPX-GFCCVEGCSA-N 392.307 6.343 0 50 GKAA Clc1cccc(NC(Nc2cccc(Cl)c2)C(Cl)(Cl)Cl)c1 33641135 YBURJPXOAHIWGT-UHFFFAOYSA-N 384.521 6.214 0 50 GKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(C)s2)C3)c1 55154256 LBDHRLNOVFNFEH-UHFFFAOYSA-N 395.524 5.135 0 50 GKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253537594 SMEROWZSTRWXGI-WYBHBDPUSA-N 376.581 5.507 0 50 GKAA O=C(OCc1cccc(-c2nc3ccccc3o2)c1)c1sccc1C(F)F 1875338360 VFNJZNPGCCXOQQ-UHFFFAOYSA-N 385.391 5.851 0 50 GKAA O=C(COc1ccccc1)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 623072 RAHSZFAYUVELTB-UHFFFAOYSA-N 398.487 5.399 0 50 GKAA CCOC(=O)c1cc(C)sc1NC(=O)C(c1ccccc1)c1ccccc1 714970 DCMBFPPYQLKJEX-UHFFFAOYSA-N 379.481 5.004 0 50 GKAA O=C(C[C@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 799652 LRXXVPOEWJTDEZ-OAQYLSRUSA-N 384.884 5.128 0 50 GKAA c1ccc(-c2[nH]c(-c3c[nH]c4ccccc34)nc2-c2cccc3ccccc23)cc1 828894 VFVPFSIATVMLPO-UHFFFAOYSA-N 385.470 7.045 0 50 GKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1 1004630 PUQLSWSTSKIKJL-JTQLQIEISA-N 397.327 5.339 0 50 GKAA O=C(Nc1cccc2ccccc12)c1ccc(-c2ccc(Br)cc2)o1 1153048 LENVMDXIJAAONS-UHFFFAOYSA-N 392.252 6.115 0 50 GKAA O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(Cl)cc1 1170888 GVZRCBDRLBCEMC-UHFFFAOYSA-N 395.871 5.156 0 50 GKAA CC(=O)c1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 1184747 TWNBUHSIZKZYAN-UHFFFAOYSA-N 396.855 5.516 0 50 GKAA Cc1cc(C)nc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 1200077 OMELAMATQBHWFK-UHFFFAOYSA-N 376.243 5.221 0 50 GKAA Cc1cc(OC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(C)c1Cl 1752619 YHIHOWBJUDTWRM-UHFFFAOYSA-N 378.177 6.240 0 50 GKAA CC(C)(C)c1ccc(-c2cc(C(=O)NC3=NCCS3)c3ccccc3n2)cc1 2759868 MLLAPZGKTSDBSE-UHFFFAOYSA-N 389.524 5.032 0 50 GKAA Brc1ccc(-c2noc(-c3ccccc3-c3ccccc3)n2)cc1 2845423 BVQPDNHAHHGJBA-UHFFFAOYSA-N 377.241 5.833 0 50 GKAA COc1ccc(Cl)cc1NC(=S)Nc1cc(Cl)c(Cl)cc1Cl 2858220 KXCHGGXJLGYLHX-UHFFFAOYSA-N 396.126 6.118 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3s2)c1 2969494 GHDLVPHVGLEDAK-UHFFFAOYSA-N 378.884 5.798 0 50 GKAA Cc1cc(OCCn2cc(C(=O)c3cccs3)c3ccccc32)ccc1Cl 3648674 SWZCNAGLCOTUOQ-UHFFFAOYSA-N 395.911 5.975 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2C)c(Cl)c1 6672167 QCZIEPBWFMSOJJ-UHFFFAOYSA-N 377.831 5.412 0 50 GKAA C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 13329853 IZJIXNXIOXBXRJ-VIFPVBQESA-N 377.193 5.895 0 50 GKAA O=C(Nc1ccccc1Cl)c1cccc(COc2ccc3c(c2)CCC3)c1 649025 QEJGFLNQYLNIOJ-UHFFFAOYSA-N 377.871 5.660 0 50 GKAA O=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ccc(Cl)cc2)CC1 669449 PUNKMMWHBDNKFT-CMDGGOBGSA-N 395.717 5.009 0 50 GKAA Cc1ccc(/C=C/C(=O)Nc2cccc(NC(=O)/C=C/c3ccc(C)cc3)c2)cc1 695632 PLAVLGKEOGRKMP-YXLFCKQPSA-N 396.490 5.607 0 50 GKAA Cc1cccc(-c2cc(C(=O)N3CCCC3)c3cc(Br)ccc3n2)c1 1002736 QEGFQCWJMANKSB-UHFFFAOYSA-N 395.300 5.209 0 50 GKAA COc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 1175444 BRFGLBIZGFWHSE-UHFFFAOYSA-N 383.451 5.109 0 50 GKAA COc1ccc([C@]2(C)CC(C)(C)N(C(=O)C(F)(F)F)c3ccccc32)cc1 1228901 MWCXRAKGPSLVSR-FQEVSTJZSA-N 377.406 5.079 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 2835624 MWKZOZMNPWKRFC-UHFFFAOYSA-N 392.886 5.998 0 50 GKAA Cc1ccccc1OC1CCN(Cc2nc(-c3cc(F)ccc3F)oc2C)CC1 12593735 RSPOOXLMRCPDOD-UHFFFAOYSA-N 398.453 5.280 0 50 GKAA CC(C)c1nc2cc(C(=O)N(C)Cc3csc(-c4ccccc4)n3)ccc2o1 23478697 LPBXAHDWGZOCQC-UHFFFAOYSA-N 391.496 5.347 0 50 GKAA O=C(Nc1ccc(C2CCCCC2)cc1)N[C@@H](c1ccccc1)c1cccnc1 1875336018 PYMMTFVJSGYNAR-DEOSSOPVSA-N 385.511 6.040 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Oc1ccc(OCc2ccccc2)cc1 640893 IZGVUVGNIJBWAF-UHFFFAOYSA-N 383.831 5.539 0 50 GKAA O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCCC1 1009405 BDEDTAFRAQLAGJ-UHFFFAOYSA-N 393.490 5.590 0 50 GKAA Cc1ccc(NC(=O)NCC2CCN(Cc3cc(C)ccc3Cl)CC2)c(C)c1 1069915 OGMPHYQPNSUBSE-UHFFFAOYSA-N 399.966 5.299 0 50 GKAA COc1cccc(OC)c1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1 1124560 HIRWIJFUOXJBKY-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)ccc1Cl 1208038 VHJFWNPMPHKNBU-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1ccccc1-n1c(-c2ccccc2Br)nc2ccccc2c1=O 1820516 ORCNAMUPVRYANZ-UHFFFAOYSA-N 391.268 5.124 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Nc3nc(-c4ccccc4)c(C)s3)sc2c1 2092686 IIBSQVMPQJTFHY-UHFFFAOYSA-N 398.940 6.547 0 50 GKAA Cc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1 3997863 QRSBFEMNNQHMCE-XMMPIXPASA-N 395.531 6.474 0 50 GKAA CC1CCC(NC(=O)CCc2cn(Cc3ccc(F)cc3)c3ccccc23)CC1 6858220 SSLNSGDZMBVFGP-UHFFFAOYSA-N 392.518 5.456 0 50 GKAA CCOC(=O)c1ccc(NC(=O)N2CCCCC[C@H]2c2ccc(C)s2)cc1 15867048 IKHUQFZYLSQTCO-SFHVURJKSA-N 386.517 5.382 0 50 GKAA Cc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3ccc(O)c(Cl)c3)C2)c1 20271729 MMLJEVDZXPTNKX-GOSISDBHSA-N 381.907 5.124 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 36371870 PMRDJYSYMUJMKE-JFFIQOMCSA-N 396.659 7.475 0 50 GKAA CCn1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc21 38891303 FHYBJLCZRQQVAM-UHFFFAOYSA-N 388.514 7.609 0 50 GKAA Cc1ccc(-c2nc(-c3cccc(-c4noc(-c5ccc(C)cc5)n4)c3)no2)cc1 219037301 KQUYRSDPHFADIQ-UHFFFAOYSA-N 394.434 5.737 0 50 GKAA Cc1cnc([C@@H](C)NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1 427060746 IDUILGRCNMCLGF-CYBMUJFWSA-N 390.430 5.628 0 50 GKAA O=c1c(-c2ccc(-c3ccccc3)cc2)c(C(F)(F)F)oc2cc(O)ccc12 1775965271 YTCKCIDPKZBUEN-UHFFFAOYSA-N 382.337 5.851 0 50 GKAA O=c1c2c3c(sc2ncn1Cc1cccc(Oc2ccccc2)c1)CCCC3 936987 VXHBZIADEOEDKZ-UHFFFAOYSA-N 388.492 5.177 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)/C=C/c4cccs4)cc3)sc2c1 1111929 MJDCZQWTSQZBFE-PKNBQFBNSA-N 376.506 5.985 0 50 GKAA CCc1ccc(NC(=O)COc2ccc3cc(Br)ccc3c2)cc1 1148966 GAPFBYCJXNMNOH-UHFFFAOYSA-N 384.273 5.182 0 50 GKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)cc1 1188674 WPMCWJYKAUXMGW-UHFFFAOYSA-N 390.508 5.440 0 50 GKAA Clc1ccc2c(NCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 1687237 SSXYXSMMVMVYEV-UHFFFAOYSA-N 383.282 5.614 0 50 GKAA in-vitro O=C(Oc1ccccc1-c1ccccc1OC(=O)c1ccccc1)c1ccccc1 1865176 QNJMYEFVCJJOPE-UHFFFAOYSA-N 394.426 5.792 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)Nc1cccc(Cl)c1Cl 2167873 RMNCASSNCRTMFW-UHFFFAOYSA-N 383.584 6.310 0 50 GKAA CCCCC(=O)Nc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 2857329 RXWUNPNCIHSSJF-UHFFFAOYSA-N 379.485 5.191 0 50 GKAA O=C(CC(=O)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 3148587 USNJUUHHKPWGHO-UHFFFAOYSA-N 392.069 5.268 0 50 GKAA Fc1cccc(Cl)c1[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN21 25781917 VHRFZXJWYYNVMM-DENIHFKCSA-N 378.834 5.721 0 50 GKAA CSC1=C(SC)SC(=C2SC(SC)=C(SC)S2)S1 32291068 LLLXUARUONPZIY-UHFFFAOYSA-N 388.742 6.778 0 50 GKAA in-vitro Cc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CC[C@H](C)C2 1049795 AYTWXDJFUJFLAX-ZDUSSCGKSA-N 394.496 5.279 0 50 GKAA CCOC(=O)c1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 1218410 WVIBBYDJJFEMNY-OAQYLSRUSA-N 391.492 5.335 0 50 GKAA O=C(Nc1cccc(OCc2ccccc2)c1)c1sc2ccccc2c1Cl 1300055 XTINPJKKPQXNGU-UHFFFAOYSA-N 393.895 6.386 0 50 GKAA O=C1c2ccccc2N[C@@H](c2c(Cl)cccc2Cl)N1Cc1ccccc1 2294361 VQNYYUJKRUVUGH-HXUWFJFHSA-N 383.278 5.760 0 50 GKAA aggregator O=C(CCCC(=O)Cc1cccc2ccccc12)Cc1cccc2ccccc12 2573717 LYIAJTCQDJFYAY-UHFFFAOYSA-N 380.487 6.087 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)Nc2ccc(OCc3ccccc3)cc2)cc1 2852843 WJKRMXIIUSSNJZ-SFHVURJKSA-N 390.552 6.588 0 50 GKAA Cc1cccc(NC(=O)COc2ccc(CNc3ccc(F)cc3)cc2Cl)c1 2868888 SFWMWEQYGDVXPQ-UHFFFAOYSA-N 398.865 5.417 0 50 GKAA CCCN(CCC)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCCC2 2904848 LAHNEICUEJFEOD-UHFFFAOYSA-N 398.572 5.532 0 50 GKAA O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccc(-c2ccccc2)cc1 3613121 BKYJGRWQXIRNSG-UHFFFAOYSA-N 398.487 5.339 0 50 GKAA S=c1n(CN2CCCCC2)nc(-c2ccc(Cl)cc2)n1Cc1ccccc1 4524406 FLVFGHSMMUSRQG-UHFFFAOYSA-N 398.963 5.226 0 50 GKAA CCc1ccc(C)n2c(C(=O)c3ccc(-c4ccccc4)cc3)cc(C(C)=O)c12 6124780 VBKCHTJKTVNLJC-UHFFFAOYSA-N 381.475 5.911 0 50 GKAA CN(Cc1cc(-c2ccccc2)no1)Cc1c[nH]nc1-c1cc2ccccc2o1 12305896 VTDIPZALWFJFNI-UHFFFAOYSA-N 384.439 5.110 0 50 GKAA COc1cc(-c2nc(CN3CCC[C@H]3c3ccccc3OC)c(C)o2)ccc1F 12458352 ZGRZRJYNNWFRAM-FQEVSTJZSA-N 396.462 5.143 0 50 GKAA FC(F)(F)c1cnc(NC[C@H]2CC(c3ccc(Cl)cc3)=NO2)c(Cl)c1 43804479 DPUYLHMIZOSZER-GFCCVEGCSA-N 390.192 5.012 0 50 GKAA CC(C)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@]12C 64219033 HVYWMOMLDIMFJA-AALSTEHBSA-N 386.664 7.389 0 50 GKAA biogenic CCC[C@@H](C(=O)c1ccc2c(c1)OCO2)N1C(C)(C)C(C)(C)C(C)(C)C1(C)C 86032668 YYVSREVRZKLLMM-KRWDZBQOSA-N 387.564 5.692 0 50 GKAA C[C@H](Nc1ccc2c(c1)CC(=O)N2)c1ncc(-c2ccc(Cl)cc2Cl)o1 152836354 LFVSHSFYCCFCFF-JTQLQIEISA-N 388.254 5.316 0 50 GKAA CC(C)CC[C@H](CCN[C@@H](C)c1ccc(Cl)cc1)[C@H]1CCOC(C)(C)C1 245327385 PGUXKYVXWOCCMQ-TYPHKJRUSA-N 380.016 6.638 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@H]3CC[C@@]12C 253614904 HDHGWPLBZGZAAW-LBUIXAIHSA-N 399.663 7.472 0 50 GKAA CN(C)c1nc(-c2ccccc2)c(NC(=O)c2ccccc2)c(-c2ccccc2)n1 766467 MZVIGBRDASXJTB-UHFFFAOYSA-N 394.478 5.129 0 50 GKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(=O)c2cccs2)c2ccccc21 851507 VWCPHYQVKIBCQL-IIBYNOLFSA-N 390.508 5.281 0 50 GKAA Cc1ccccc1C(=O)Nc1ccc(O[C@@H](C)C(=O)c2ccc(Cl)cc2)cc1 993044 FBFLKAQPENBKJE-INIZCTEOSA-N 393.870 5.551 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2cc(Cl)ccc2C)c2ccccc2)cc1 1146624 NNPILDUQUQQYKO-KGENOOAVSA-N 377.871 5.836 0 50 GKAA O=C(Nc1ccc(F)cc1)c1sc2cc(Br)ccc2c1Cl 1147336 DFMIKUXHBSKDPA-UHFFFAOYSA-N 384.657 5.709 0 50 GKAA CC(=O)N(CC[C@@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccco1 1321650 QZAKTTPJCPDBEO-BJKOFHAPSA-N 383.532 5.100 0 50 GKAA biogenic COc1ccc(C2(CNC(=O)C(c3ccccc3)c3ccccc3)CCCC2)cc1 2997593 NRYSGJWRKYLXMY-UHFFFAOYSA-N 399.534 5.455 0 50 GKAA biogenic CCCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 4515268 HWSJQAUHFKWBON-UHFFFAOYSA-N 394.496 5.432 0 50 GKAA CCCC(=O)Nc1cc(C)ccc1CCc1ccc(C)cc1NC(=O)CCC 5614658 NCKMOYFGHYATHC-UHFFFAOYSA-N 380.532 5.566 0 50 GKAA FC(F)(F)c1ccc(-c2noc(CN3CC=C(c4ccccc4)CC3)n2)cc1 12053677 BAAHZFJVWKPFIK-UHFFFAOYSA-N 385.389 5.045 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20605174 WDPSEERIUPLQSZ-UHFFFAOYSA-N 387.336 5.259 0 50 GKAA CSc1ccc2cc(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2c1 72418284 PDOKNTYBTGEBJQ-UHFFFAOYSA-N 384.932 5.109 0 50 GKAA C/C(=C\c1ccccc1)[C@@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2N1 170625858 GUDZBJBKUDFSSZ-IURSYISVSA-N 386.451 5.062 0 50 GKAA Cc1ccc(-c2nc(COC(=O)Cc3cc4c(ccc5ccccc54)o3)no2)cc1 2325852402 DLHUZGGJOZCCDR-UHFFFAOYSA-N 398.418 5.230 0 50 GKAA COC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1-c1ccc(C)cc1C 676023 FXRRWHRPHRKXMF-UHFFFAOYSA-N 383.469 5.281 0 50 GKAA COC(=O)c1ccc(NC(=O)c2sc3cccc(Cl)c3c2Cl)cc1 685810 GJYWZKVZUKXUOB-UHFFFAOYSA-N 380.252 5.247 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2 722375 WOWCIWNSKSJRLX-CYBMUJFWSA-N 384.545 5.418 0 50 GKAA CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 902197 TXUZVZSFRXZGTL-QPLCGJKRSA-N 387.523 5.702 0 50 GKAA world Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1C 939235 XOHBKUFCDPMGHI-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)c1 948945 UGNYMBRTKIXNSB-UHFFFAOYSA-N 392.451 5.688 0 50 GKAA CC(=O)c1ccc(OC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 991244 VUNZEOSGNMSADG-UHFFFAOYSA-N 395.458 5.940 0 50 GKAA Cc1cnc(NC(=O)c2cc(-c3ccncc3)nc3c(C)c(Cl)ccc23)s1 1068385 SAINVHDQMIHZDA-UHFFFAOYSA-N 394.887 5.276 0 50 GKAA CN(Cc1ccccc1)C(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1O 1123506 QAAJDKJKNQYHAB-HXUWFJFHSA-N 379.887 5.226 0 50 GKAA O=C(Nc1ccc2c3c(cccc13)CC2)c1cccc(OCc2ccccc2)c1 1146361 ZBXDNQOAHFNRIQ-UHFFFAOYSA-N 379.459 5.770 0 50 GKAA O=C(Nc1cc(-c2nc3ncccc3o2)ccc1Cl)c1cccc2ccccc12 1171448 NCAONNYPTUIQEA-UHFFFAOYSA-N 399.837 5.949 0 50 GKAA O=c1c2c(nc3n1C[C@@H](c1ccccc1)S3)-c1ccccc1CC21CCCC1 1182928 NHCBYGFIKNIRMX-IBGZPJMESA-N 386.520 5.125 0 50 GKAA COc1ccc(-c2nc(NC(=O)c3ccco3)sc2-c2ccccc2)cc1 1197307 KGHYVZSGAJOGFD-UHFFFAOYSA-N 376.437 5.331 0 50 GKAA CCOc1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 1761975 BTPOIQVKGCLSOM-UHFFFAOYSA-N 375.859 6.093 0 50 GKAA Cc1ccc2c(c1)NC(C)(C)c1sn(-c3ccc(Cl)c(F)c3)c(=S)c1-2 2092206 WACHXOWLDYHMIH-UHFFFAOYSA-N 390.936 6.697 0 50 GKAA Cc1ccc([C@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc1 2213031 NWCPGCYUKHAKBA-JOCHJYFZSA-N 389.476 6.644 0 50 GKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(F)cc1 2811436 LQBIQYBHOWQXDY-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA CCCCSc1cc2c(c(SCCCC)c1)C(=O)Nc1ccccc1O2 4721908 QSBUPKKSWSEIGQ-UHFFFAOYSA-N 387.570 6.829 0 50 GKAA O=C(NC[C@H]1CCCN(Cc2ccsc2)C1)c1ccc(-c2ccccc2)cc1 11844516 JNPWAIOYSXVXRU-LJQANCHMSA-N 390.552 5.057 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC[C@@H](C(=O)c3cccs3)C2)c(C)o1 12304201 KOBSSTDCMIBBHB-OAHLLOKOSA-N 386.542 5.176 0 50 GKAA Cc1ncc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2F)s1 14955175 PZDJEEXLVFQWDA-QFIPXVFZSA-N 377.488 5.220 0 50 GKAA COc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(Cl)cc1)O2 226947008 VJBVBAOVHYRPCC-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA CC(C)[C@@H](C)/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 257357885 QOXPZVASXWSKKU-MDDNICIZSA-N 398.675 7.411 0 50 GKAA Cc1noc(-c2ccccc2)c1NC(=O)c1c(F)cc(C(F)(F)F)cc1F 464354617 JMYKEHIGKOOUHY-UHFFFAOYSA-N 382.288 5.199 0 50 GKAA C[C@H]1CC[C@H](NC(=O)c2ccccc2SCc2csc(Cl)n2)CC1 2325898044 QICGCLKHBZUUPR-JOCQHMNTSA-N 380.966 5.397 0 50 GKAA c1ccc(Cn2c3c(c4ccccc42)CCc2c-3cnn2-c2ccccc2)cc1 755078 IXFPSKBHUNZRML-UHFFFAOYSA-N 375.475 5.641 0 50 GKAA COc1cc(C=O)cc(Br)c1OCc1c(Cl)cccc1Cl 1119157 XHKWKVLCJJWMQD-UHFFFAOYSA-N 390.060 5.156 0 50 GKAA CCCOC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCC2 2103079 BUFFSKKBKUYASN-UHFFFAOYSA-N 378.881 5.101 0 50 GKAA COc1cccc(CCC(=O)Nc2ccc(Oc3ccccc3)cc2)c1Cl 4542834 BVWWALPTMMUPHU-UHFFFAOYSA-N 381.859 5.712 0 50 GKAA CC(=O)COc1cccc2ccc(/C=C/c3ccc(Br)s3)nc12 5059759 LQKIIDYXHIWPNR-BQYQJAHWSA-N 388.286 5.197 0 50 GKAA Oc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 8656597 KNYSJJSMTXAWCM-UHFFFAOYSA-N 381.357 5.765 0 50 GKAA Brc1ccc(OCc2ccccc2)c(-c2nc3ccccc3[nH]2)c1 13230182 QQLDYVZWIRVTKD-UHFFFAOYSA-N 379.257 5.571 0 50 GKAA COc1cccc(OC)c1CNc1nc(C)c(-c2ccn(C3CCCC3)n2)s1 14983440 FCGYOOYZBNPQHK-UHFFFAOYSA-N 398.532 5.059 0 50 GKAA Cc1ccc(-n2cc(CN(C)Cc3cccnc3)c(-c3ccc(F)cc3)n2)cc1 55282885 QELQKKVCFRNZFP-UHFFFAOYSA-N 386.474 5.014 0 50 GKAA CC[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 60272721 VMOPXFUKKSSVEI-NLPOQJBZSA-N 396.703 8.952 0 50 GKAA COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(C)Cc1ccon1 72438227 JXSPSEJWBKYCGR-UHFFFAOYSA-N 393.874 5.184 0 50 GKAA CC(C)n1ccnc1[C@H]1CCCN(C(=O)c2ccccc2Oc2ccccc2)C1 95530420 GDNHWRBSMCXNOP-IBGZPJMESA-N 389.499 5.276 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@]4(C=NO5)[C@H]3CC[C@@]21C 118915749 HDHGWPLBZGZAAW-AYFGBMBNSA-N 399.663 7.472 0 50 GKAA O=C(c1ccc(-c2ccc3c(c2)CCO3)cc1)N1CCCC[C@@H]1c1cccnc1 426444603 MSIHXFVMHDEUPX-HSZRJFAPSA-N 384.479 5.051 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2ccccc2-c2nccn2C)cc1 824827538 HTIQJJSJZFZIKD-UHFFFAOYSA-N 399.450 5.140 0 50 GKAA C1CCC(c2nc(NC[C@]3(C4CC4)CCNC3)c3c4c(sc3n2)CCC4)CC1 1875339693 UQMQEMMVYZREJR-QHCPKHFHSA-N 396.604 5.029 0 50 GKAA O=C(N[C@H]1CCC[C@H](c2ccc(Cl)cc2)C1)c1cc(O)nc2ccccc12 1875341264 MWQGJOGSOIHMLN-RDJZCZTQSA-N 380.875 5.050 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1ccc(OC(C)C)cc1 2763132 FFRAXOLZXMODQW-UHFFFAOYSA-N 397.906 5.241 0 50 GKAA CCc1cccc(CC)c1NC(=O)COc1c(Cl)cc(Cl)cc1Cl 4542137 QREGYIDRJOYIOW-UHFFFAOYSA-N 386.706 5.789 0 50 GKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 4911147 HQUOVSTUKSJFHN-OAHLLOKOSA-N 399.918 5.769 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1ccc2nc(Cc3ccccc3)oc2c1 8611472 MFTUCXCUFWWKCG-UHFFFAOYSA-N 392.842 5.333 0 50 GKAA Cn1ccnc1[C@@H]1CCCCN1Cc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 11754049 KVNAGWWVWWKERW-QHCPKHFHSA-N 397.526 5.204 0 50 GKAA CC(C)c1ccc(-c2cc(C(=O)NCc3cccnc3)c3ccccc3n2)cc1 12949033 KLIMPRCVVDPRHS-UHFFFAOYSA-N 381.479 5.350 0 50 GKAA Cc1nn2c(NCc3cccnc3)cc(C(C)(C)C)nc2c1-c1ccc(F)cc1 21799278 YNLTWDJFAAWFRS-UHFFFAOYSA-N 389.478 5.148 0 50 GKAA Fc1cccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)c1 55132473 IMANVXMNEMAXJQ-HSZRJFAPSA-N 395.566 5.268 0 50 GKAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1Nc1ccccc1O 952245 BDUXQXHOQCPRQT-UHFFFAOYSA-N 377.227 5.168 0 50 GKAA COc1ccccc1OCCn1cc(C(=O)C2CCCCC2)c2ccccc21 1049444 YBEVTHGKOLVKQG-UHFFFAOYSA-N 377.484 5.492 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)cc1 1117175 CMMCOSJXYWFQQJ-UHFFFAOYSA-N 386.476 5.727 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)[C@@H]1CC2c3ccccc3C1c1ccccc12 1163479 SAIKMRGMBJIMCK-GSVIPDFHSA-N 393.408 5.941 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1 2930655 GKGAJVOMSBIOAN-UHFFFAOYSA-N 388.423 5.242 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)cc1 2999986 UYRDJUUQTNZINP-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA CCCCC1CCC(c2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)CC1 4645918 VLTYEMMBKCEHOQ-UHFFFAOYSA-N 377.450 7.111 0 50 GKAA O=C(OCc1cc(-c2ccc(Cl)cc2)on1)c1ccc(Cl)cc1Cl 5675878 TUFQOASTSSPYKE-UHFFFAOYSA-N 382.630 5.659 0 50 GKAA COc1ccc2c(c1)c(C(=O)N(C(C)C)C1CCOCC1)c(C)n2C1CCCC1 124812279 NFJZSLZJQIWDPD-UHFFFAOYSA-N 398.547 5.103 0 50 GKAA CC(C)[C@@H]1CC[C@H](C)C[C@H]1[C@]1([C@@H]2C[C@H](C)CC[C@@H]2C(C)C)OC[C@H](CCO)O1 242548467 LMHCQSYOFZFRMI-ZDXIWEEFSA-N 394.640 5.897 0 50 GKAA CCc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(Cl)cc2)cc1 252020406 YEYDWIGSWDCLSU-UPVQGACJSA-N 388.898 6.145 0 50 GKAA C[C@@H]1c2[nH]c3ccccc3c2[C@H](c2ccccc2Cl)CN1C(=O)[C@H]1CCCO1 252477270 LADZTZUUORFUCF-CFLQYTFWSA-N 394.902 5.035 0 50 GKAA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)n1 1857525427 PMKCDJNYYDXMLP-PPJOHWDSSA-N 382.592 5.690 0 50 GKAA Clc1cccc(N2CCN(CC(c3ccccc3)c3ccccc3)CC2)c1 753472 SHJGXBDKCHVIEW-UHFFFAOYSA-N 376.931 5.294 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1 989599 NWFNTDKTCWRXMM-UHFFFAOYSA-N 396.446 5.353 0 50 GKAA Cc1ccc(C)c(N(Cc2cccc(Cl)c2)S(=O)(=O)c2ccccc2)c1 1079754 GPIRBPWGMLJTOM-UHFFFAOYSA-N 385.916 5.352 0 50 GKAA Cc1ccc(SCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1131626 SDUOZONORFSTMG-UHFFFAOYSA-N 377.509 5.695 0 50 GKAA aggregator CCOC(=O)c1c(NC(=O)/C=C/c2ccccc2Cl)sc2c1CCCC2 1903807 FPDXSLWXPOYSJI-VAWYXSNFSA-N 389.904 5.109 0 50 GKAA O=c1oc(-c2cccc(Br)c2)nc2scc(-c3ccccc3)c12 2289325 CPBADLXIYQEIGK-UHFFFAOYSA-N 384.254 5.346 0 50 GKAA Clc1cc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl 2521551 UDMZPLROONOSEF-UHFFFAOYSA-N 395.327 7.927 0 50 GKAA biogenic,in-vitro CCCCc1ccc(NC(=S)NC(=O)c2cc3ccccc3cc2OC)cc1 2852064 BCTFTYLIHBDVDK-UHFFFAOYSA-N 392.524 5.318 0 50 GKAA Cc1ccc(C)c([C@H](NC(=O)COc2ccc(Cl)cc2)c2ccccc2)c1 2856916 HNHFSFDUBZCJAK-HSZRJFAPSA-N 379.887 5.241 0 50 GKAA CCc1ccccc1NC(=O)/C=C/c1cccc(OCc2ccc(Cl)cc2)c1 4542155 UTWWORADZDZSAV-NTCAYCPXSA-N 391.898 6.133 0 50 GKAA CCCCCc1ccc(OCCCC[n+]2cc(C)ccc2C)c(CCCCC)c1 6756699 XLQTXFFPGPMBMN-UHFFFAOYSA-N 396.639 6.916 0 50 GKAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCCC[C@@H]1c1nccs1 11818078 OANLTQOILXGJMP-GOSISDBHSA-N 395.528 5.699 0 50 GKAA O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC[C@@H](c2[nH]ncc2-c2cccc3ccccc23)C1 11911941 NVANLKPETRTQFR-JWRIFHQMSA-N 397.522 5.148 0 50 GKAA COc1cccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248256277 SRHBRLGFOSQQHF-GGAORHGYSA-N 390.870 5.591 0 50 GKAA CCCCN(Cc1ccncc1)C(=O)N[C@H](C)c1ccccc1C(F)(F)F 426701605 MOUGIKQSANVQCK-OAHLLOKOSA-N 379.426 5.173 0 50 GKAA CC(C)Oc1ccc([C@@H](C)NC2CCC(O)(c3cccnc3)CC2)cc1Cl 793553552 NRMQWMKSNVDKGP-IDMYKUQPSA-N 388.939 5.003 0 50 GKAA O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1cc(Cl)cc(Cl)c1F 1875303226 FVPXOLUHPPEYJS-UHFFFAOYSA-N 386.210 5.042 0 50 GKAA CCNC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CC[C@H](C(C)(C)C)C2 643873 AATRRLJPYZLXGO-INIZCTEOSA-N 398.572 5.210 0 50 GKAA CC[C@@H](NC(=O)c1c(-c2c(F)cccc2Cl)noc1C)c1ccc(C)cc1 649152 GOOHOEKCICBFPZ-QGZVFWFLSA-N 386.854 5.632 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Br)o1 989963 XEUTWRYEMRXDCI-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA Cc1oc2c(C)c(OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1F 1153193 NCBXLBUAVQTFNA-UHFFFAOYSA-N 390.410 5.920 0 50 GKAA CC(C)c1ccc(OCc2cccc(C(=O)Oc3ccccc3Cl)c2)cc1 2105544 AJDYTKLEZNEIJP-UHFFFAOYSA-N 380.871 6.262 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 2615795 YQUMQBKDQATKRN-UHFFFAOYSA-N 393.914 5.992 0 50 GKAA S=c1nc(-c2ccccc2)n(-c2ccc(Br)cc2)c2c1CCCC2 2847327 ZFPQCOYXPRXMKF-UHFFFAOYSA-N 397.341 5.910 0 50 GKAA COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(-c4ccccc4)nc23)cc1 2858950 ASSAFQWWVSBXKQ-UHFFFAOYSA-N 383.373 5.399 0 50 GKAA C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)N1C(=O)c2cccc3cccc1c23 2886418 KBWVGOKMRKZZSW-NSHDSACASA-N 385.250 5.134 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)cc1 2998820 AOCMVWWABOADMY-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA CC(=O)N1[C@H](c2ccccc2)C(C)=CC[C@@H]1c1cnc(C)c(-c2ccccc2)c1 4709434 ILCPPIJCJMMCJQ-FTJBHMTQSA-N 382.507 6.038 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cc1Cl 8571149 JKOXUEXSNQRNGQ-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 13320483 SNDBTZJPCSNOEN-SNVBAGLBSA-N 386.776 5.871 0 50 GKAA CC[C@@H](NC(=O)c1ccc(OCc2c(C)noc2C)cc1)c1ccc(C)cc1 20616356 AUVUESRERVXGQX-JOCHJYFZSA-N 378.472 5.060 0 50 GKAA CCOC(=O)C(C)(C)CCCCCC(=O)CCCCCC(C)(C)C(=O)OCC 113275977 LDURYVDWYUCWGK-UHFFFAOYSA-N 398.584 5.635 0 50 GKAA O=C(Nc1nc(C2CC2)cs1)c1csc(-c2cccc(C(F)(F)F)c2)n1 170613477 BGKAVVJAXKBQSI-UHFFFAOYSA-N 395.431 5.415 0 50 GKAA CN(C(=O)c1ccc(-n2ccnc2S)cc1)C(c1ccccc1)c1ccccc1 170646785 OHMQPCZDJRIZBZ-UHFFFAOYSA-N 399.519 5.023 0 50 GKAA CCOc1ccc([C@H]2CC(=O)c3c(nc4oc(-c5ccccc5)cc4c3N)C2)cc1 334160939 PGATUTQTVUGFQC-QGZVFWFLSA-N 398.462 5.388 0 50 GKAA CCOC(=O)C1=C(OP(=O)(OCC)OCC)CCCCCCCCCC1 1501069134 IFLXTIIHBHOBSN-UHFFFAOYSA-N 390.457 5.916 0 50 GKAA CSc1nnc2c(n1)O[C@H](c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2 822482 WNMFZAKVNKYNDN-GOSISDBHSA-N 378.501 5.061 0 50 GKAA COc1ccc([C@@H](C)NC(=O)c2csc(C)c2-c2ccccc2)cc1OC 1056593 HNJBDGJEENQNDL-CQSZACIVSA-N 381.497 5.232 0 50 GKAA CC(=O)c1cccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1 1138234 VGNPRNYLBFCKBL-UHFFFAOYSA-N 395.911 6.087 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cc(Cl)ccc1Cl 1185152 BEPWUWLFOOZYRR-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA O=C(CSc1cc(Cl)ccc1Cl)Nc1cccc(Br)c1 1453689 QBTIHYJJMWOCAB-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA Cc1c2occ(-c3ccc(-c4ccccc4)cc3)c2cc2c3c(c(=O)oc12)CCC3 2441798 XZVNEDKPIDYKKA-UHFFFAOYSA-N 392.454 6.670 0 50 GKAA Clc1ccc(Cc2nnc(SCc3ccc(Br)cc3)o2)cc1 4748382 GWDWBBJZVKZYOR-UHFFFAOYSA-N 395.709 5.369 0 50 GKAA CC(C)=CCC[C@H](C)CN1CCC(n2nccc2NC(=O)c2ccccc2)CC1 12571726 KIEJMXQYTIUZKW-FQEVSTJZSA-N 394.563 5.155 0 50 GKAA CCOc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccc(F)cc3C)C2)cc1 12586848 KISUAUUVANHVEN-IBGZPJMESA-N 398.522 5.164 0 50 GKAA Cc1c([C@@H](C)NCc2ccc3nsnc3c2)cnn1-c1cccc2ccccc12 55089949 USCLMIRYKSBDHV-OAHLLOKOSA-N 399.523 5.189 0 50 GKAA O=C(/C=C/c1ccccc1)N1N=C(c2cccc(Cl)c2)C[C@H]1c1ccccc1 253432966 QHKGOYPPZLRBFJ-NSFRLNINSA-N 386.882 5.731 0 50 GKAA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)n1 253534537 PMKCDJNYYDXMLP-RHPHCQTASA-N 382.592 5.690 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 257356268 HDXFKPPIKDSQGU-NLCUXKGASA-N 388.592 5.372 0 50 GKAA O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cccc(Oc2ccccc2)c1 629934 DPAQZBPYRAGUKS-UHFFFAOYSA-N 384.218 5.586 0 50 GKAA O=C(/C=C/c1ccco1)Nc1cc2ccccc2cc1NC(=O)/C=C/c1ccco1 1226036 LXSGFUZTWVDKFG-WGDLNXRISA-N 398.418 5.330 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)[n+](Cc3cccnc3)c(-c3ccccc3)c2)cc1 2570624 WZMFRMQVPSWNPQ-UHFFFAOYSA-N 399.517 6.418 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)oc2C)cc1 2862100 IZLPGRRLGYKDHP-UHFFFAOYSA-N 388.250 6.017 0 50 GKAA O=C(O)c1cc(Cl)c(Cl)cc1C(=O)Nc1ccc(Cl)cc1Cl 4819041 YGUIVRQRHALVLK-UHFFFAOYSA-N 379.026 5.251 0 50 GKAA COc1cc(CN[C@H](C)c2ccccc2)cc(Cl)c1OCc1ccccc1 5027709 WBWFQGCNSJCFDP-QGZVFWFLSA-N 381.903 5.778 0 50 GKAA O=C(Nc1ccc(Br)c(Cl)c1)c1ccc(Br)cc1 6494956 BFMAJNRDPGWVCB-UHFFFAOYSA-N 389.474 5.117 0 50 GKAA Cc1ccc(-n2ncc3c2CCC[C@@H]3NCc2cccc3cnccc23)cc1C 14969794 IZZDQYGSHLSOLY-DEOSSOPVSA-N 382.511 5.205 0 50 GKAA COc1ccc(-n2ncc([C@@H](C)NCc3ccccc3C(F)(F)F)c2C)cc1 55120429 OMWIDJDARSQZKW-CQSZACIVSA-N 389.421 5.059 0 50 GKAA C[C@@H](F)CCCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21 95803979 OMYXQSSFQLPJBR-MRXNPFEDSA-N 376.431 5.547 0 50 GKAA in-vitro CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(CC)ccc4o3)cc2)cc1 842367 XLQNPDPRVXIYDU-UHFFFAOYSA-N 386.451 5.708 0 50 GKAA CC(=O)N(CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccccc1 856822 KLYJIWGORYQXPF-ZEQRLZLVSA-N 379.544 5.414 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(C(=O)c2ccccc2)c1 1116121 OMYPPHKVGOLXGG-UHFFFAOYSA-N 381.884 5.302 0 50 GKAA CC[C@@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=O)OC)C1 1200823 ZXVTYUXJZJUIBW-LLVKDONJSA-N 392.908 5.347 0 50 GKAA CCCCOc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1 1813707 PJTOOCBSOKHKSW-UHFFFAOYSA-N 387.439 5.321 0 50 GKAA Cc1ccccc1-c1cc(C(=O)Nc2ccccc2C(C)C)c2ccccc2n1 2081539 ZKFYFAJPXIQFTP-UHFFFAOYSA-N 380.491 6.586 0 50 GKAA CCCCOc1ccc(C(=O)Oc2ccc(-c3cnc4ccccc4n3)cc2)cc1 2301777 ABGWJIZKSAWPTQ-UHFFFAOYSA-N 398.462 5.695 0 50 GKAA O=C(c1csc2nc(-c3ccccc3)cn12)N1CC[C@H](C2CCCCC2)C1 11664360 AHFXHYQLLAZAMB-SFHVURJKSA-N 379.529 5.105 0 50 GKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2cccc3cccnc23)C1 12297467 AXXYYFALLQKXAZ-LJQANCHMSA-N 376.525 5.052 0 50 GKAA Cc1ccc([C@H](Sc2ccccc2N)[C@@H]2COc3ccccc3C2=O)cc1 45027541 RPAZNTXRONZBQU-JPYJTQIMSA-N 375.493 5.302 0 50 GKAA CC(C)[C@@H](C)/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 257349305 NFXOUCCTSGUSAN-BCDVJQLDSA-N 398.675 7.699 0 50 GKAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1cccc(Br)c1 633804 GMWNZSAJMGZCJG-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA COc1cc(NC(=O)c2ccc(OCc3ccccc3)cc2)c(OC)cc1Cl 678476 DQMGVZFKUJGDJI-UHFFFAOYSA-N 397.858 5.189 0 50 GKAA O=C(Nc1ccc(Br)cc1F)c1ccc(-c2ccc(Cl)cc2)o1 1185067 ZSSNRMXZIZAXAC-UHFFFAOYSA-N 394.627 5.754 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 1185362 PFQKBBXIBFFQTP-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1C 1209882 KZRMFZPSLUCPLE-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccccc1)C(C)(C)C 2863010 GHVQSZSKPVBLRL-AWEZNQCLSA-N 380.315 5.588 0 50 GKAA O=C(Oc1cccc2ccccc12)c1cn(Cc2ccc(F)cc2)c2ccccc12 96024587 RCEKSVIFQKKFLS-UHFFFAOYSA-N 395.433 6.201 0 50 GKAA in-vitro Fc1cccc([C@H]2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)c1 170615195 CFCJMGKXKBJAIV-LJQANCHMSA-N 381.501 5.435 0 50 GKAA CC(C)[C@@H](C)/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 257349306 NFXOUCCTSGUSAN-CYEROIASSA-N 398.675 7.699 0 50 GKAA CC(C)CCC[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 257355016 IZVFFXVYBHFIHY-YPMDPXDNSA-N 386.664 7.389 0 50 GKAA Cc1c(-c2ccccc2)c(C(=O)Nc2ccccc2)n2c3ccccc3n(C)c12 1127898 NAXHJMKSHNRPDS-UHFFFAOYSA-N 379.463 5.659 0 50 GKAA O=C(Nc1ccccc1C(=O)N1CCCCC1)C(c1ccccc1)c1ccccc1 1176537 RKMNLLGNYAMYQS-UHFFFAOYSA-N 398.506 5.083 0 50 GKAA O=C(CCC(=O)c1ccc(-c2ccccc2)cc1)Nc1cccc(C(F)(F)F)c1 1186566 ZMBLTMHSSGPKLQ-UHFFFAOYSA-N 397.396 5.974 0 50 GKAA CC(=O)OC1=CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3OC(=O)c2ccccc2)[C@H]1C 1303728 PZMNGIFIOIFHAJ-BGTPIRGESA-N 382.500 5.141 0 50 GKAA Cc1ccc(NC2=C3CCCC=C3N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 1422806 BOIGHGNTBHOOTN-UHFFFAOYSA-N 399.321 6.391 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)[C@H](Sc1ccccc1)c1ccccc1 2084153 WKCMWFHXKMSQRC-LJQANCHMSA-N 387.426 6.178 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)cc1 2733621 DDWPMRAZTPXHBM-UHFFFAOYSA-N 381.401 5.977 0 50 GKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1nc2ccc(Cl)cc2s1 2736964 AWJMZTDIYPFPHS-SNVBAGLBSA-N 381.284 5.318 0 50 GKAA O=C(Nc1ccccc1Cl)c1ccn(COc2c(Cl)cccc2Cl)n1 2795495 FUCRTDZURPJMPL-UHFFFAOYSA-N 396.661 5.132 0 50 GKAA Cc1cccc(C)c1NC(=O)c1cccc(COc2cccc3ccccc23)c1 2836504 MNPGSUIITJOFHN-UHFFFAOYSA-N 381.475 6.288 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)cc1 2850484 KWVAUUPNCRAMFL-UONOGXRCSA-N 376.294 5.369 0 50 GKAA COc1ccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1OC 2870748 ZVMQENYKJKIIJK-UHFFFAOYSA-N 393.508 5.557 0 50 GKAA COc1ccc2nc(NC(=O)c3ccccc3CCc3ccccc3)sc2c1 2995700 OGELCUGIFHAHDC-UHFFFAOYSA-N 388.492 5.342 0 50 GKAA COc1cc(C)c(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1C(C)C 4779454 BTPJSEQICDZCIM-UHFFFAOYSA-N 388.316 5.235 0 50 GKAA O=C1c2ccccc2C2=C(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)[C@H]12 6864068 WTZRCYJMLMTFRC-LJAQVGFWSA-N 396.489 7.035 0 50 GKAA COc1ccc(-c2nsc(NC(=O)c3oc4cc(C)c(C)cc4c3C)n2)cc1 8614050 HVKOXAGPHQEJAW-UHFFFAOYSA-N 393.468 5.137 0 50 GKAA Cn1c(SCc2c(F)cccc2Cl)nnc1-c1csc2c1CCCC2 17080506 ATSOTFPEHLMJNR-UHFFFAOYSA-N 393.940 5.507 0 50 GKAA COc1ccc(-c2cs/c(=N\c3cc(C)ccn3)n2C2CCCCC2)cc1 102317789 FLNMLHXWTFJPSC-GYHWCHFESA-N 379.529 5.666 0 50 GKAA Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1 142284378 BYDMGWHTARYHKO-UHFFFAOYSA-N 387.280 6.240 0 50 GKAA CC(C)[C@@H](C)/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 257349727 QOXPZVASXWSKKU-YFEITJQJSA-N 398.675 7.411 0 50 GKAA O=C(N[C@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccccc1 2325825518 SLENNUYSHYOEMX-OAQYLSRUSA-N 398.289 5.448 0 50 GKAA c1ccc(-c2oc3ncn4nc(-c5cccnc5)nc4c3c2-c2ccccc2)cc1 846177 DRLANKVLAKOQRI-UHFFFAOYSA-N 389.418 5.267 0 50 GKAA Cc1ccc2c(C(=O)Nc3cc(F)ccc3F)cc(-c3ccncc3)nc2c1C 1068409 IRDCFPNHSNRGTM-UHFFFAOYSA-N 389.405 5.444 0 50 GKAA CSc1nc2c(c(=O)n1Cc1ccccc1)C1(CCCC1)Cc1ccccc1-2 1820159 ZKTTUOTVHBUTQV-UHFFFAOYSA-N 388.536 5.048 0 50 GKAA biogenic Cc1cc(C)c(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C)c1 2081574 HDYOAFATOADZAM-UHFFFAOYSA-N 380.491 6.388 0 50 GKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccccc1Oc1ccccc1 2755662 CNWFHLWXDGGATO-UHFFFAOYSA-N 395.886 6.238 0 50 GKAA CC(C)CC(=O)N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3051362 GXPGVJNNZAKIEM-LBPRGKRZSA-N 375.148 5.291 0 50 GKAA CC(C)(C)c1ccc(CNC(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)cc1 4844727 CCABQXIPCUTXMZ-DEOSSOPVSA-N 387.523 5.332 0 50 GKAA CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)[C@H]2C(C)(C)C)cc1 15074226 ZXRXZGRSZBBFGN-QHCPKHFHSA-N 375.516 5.272 0 50 GKAA Cc1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3cccc4cccnc34)C2)c1 20109595 FXSSBWLIKBWFES-JOCHJYFZSA-N 382.511 5.313 0 50 GKAA COc1ccc(C(=O)c2cn(CCC[C@H](C)O)c3ccccc23)c2ccccc12 96024553 BMDREMSYCUDCJJ-KRWDZBQOSA-N 387.479 5.195 0 50 GKAA in-vitro Cc1ccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1C 939915 ZOXLBARERFTONT-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2ccccc2)C1 970523 CKLSDLKWVIHTPF-OAHLLOKOSA-N 390.508 5.378 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(-c3nc4ccccc4[nH]3)ccc2C)cc1C 1148396 RDBHVDZAKAFBCH-UHFFFAOYSA-N 385.467 5.173 0 50 GKAA Cc1cc(NC(=O)COc2ccc(C(C)(C)C)cc2)ccc1Br 1158835 GOQPOINNJIXSCZ-UHFFFAOYSA-N 376.294 5.073 0 50 GKAA COc1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3Cl)o2)cc1 1387112 NRNVMJFTOZQGSK-UHFFFAOYSA-N 395.267 5.027 0 50 GKAA CCC[C@@H](C)COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O 2171051 KVULUIJCSNOETL-ZCFIWIBFSA-N 388.074 5.591 0 50 GKAA Fc1cccc(CSc2nnc(SCc3ccc(Cl)cc3)s2)c1 2370675 WLNNYVSHUYLFLK-UHFFFAOYSA-N 382.938 5.915 0 50 GKAA S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Nc2ccccc2)cc1 2841896 CDHWXTVLLJORMP-UHFFFAOYSA-N 386.524 5.441 0 50 GKAA biogenic Cc1cc(Cl)ccc1OCC(=O)Nc1c(C)cc(Br)cc1C 2998962 QDBIUNVRYDPWIS-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1 4863315 QTRIGFJYNKGEIO-QYOOZWMWSA-N 389.514 5.761 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ncccc1OCc1ccccc1 13234698 ZGRJWEGBJGKHAP-UHFFFAOYSA-N 387.361 5.323 0 50 GKAA CCCCc1ccc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)cc1 14227665 OVIMXMIYVRLTRO-UHFFFAOYSA-N 379.525 5.421 0 50 GKAA O=C(O)c1ccc(-c2ccc(-c3ccc(-c4ccc(C(=O)O)cc4)cc3)cc2)cc1 34616767 HKNHBZNRYLZPMH-UHFFFAOYSA-N 394.426 6.084 0 50 GKAA COc1ccc2[nH]c(C(=O)N3CCC[C@H](CCc4ccc(F)cc4)C3)c(C)c2c1 71752236 ZUUMBWHUXUKMIW-GOSISDBHSA-N 394.490 5.109 0 50 GKAA CC(=O)Oc1c(C(C)C)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1C(C)C 71770300 ABICTLVLWMHGSV-FYJGNVAPSA-N 391.467 5.203 0 50 GKAA CC(C)N1CCC(CCn2ccnc2-c2cccc(CC(F)(F)F)c2)CC1 1857695152 WOHSPUAMKFFADA-UHFFFAOYSA-N 379.470 5.165 0 50 GKAA O=C(Nc1ccc(F)cc1F)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875306143 VDRQEWPZKWOKTM-QGZVFWFLSA-N 384.348 5.743 0 50 GKAA CCOc1c(Br)cc(C(=O)Nc2ccc(C)c(Cl)c2)cc1OC 1065482 VLFAQEWKEDWYLN-UHFFFAOYSA-N 398.684 5.071 0 50 GKAA Cc1ccc(-n2c(SCc3ccccc3F)nnc2-c2ccncc2)cc1 1088252 VDJVAVQQGSUYSN-UHFFFAOYSA-N 376.460 5.069 0 50 GKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1113665 VVCMKBULJRUSLV-SECBINFHSA-N 378.177 5.418 0 50 GKAA COc1cc(C=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 1172088 RBRZYTZCDMGCRW-UHFFFAOYSA-N 390.060 5.156 0 50 GKAA CCOC(=O)Nc1cc(-c2cccs2)nc2ccc(Br)cc12 1209423 ICEUWFRMQUMYAW-UHFFFAOYSA-N 377.263 5.294 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ncc(Cc2ccc(Cl)cc2)s1 1220958 JGFYHFSZTJMOHN-UHFFFAOYSA-N 393.295 5.058 0 50 GKAA O=C(COc1cccc(Cl)c1)Nc1ncc(Cc2ccc(Cl)cc2)s1 1220962 VQLFVSWZZMLUIG-UHFFFAOYSA-N 393.295 5.058 0 50 GKAA O=C(c1ccc(F)cc1)c1cc2c3c(cc(C(=O)c4ccc(F)cc4)cc3c1)CC2 2165873 YYGHJSANFHYYIB-UHFFFAOYSA-N 398.408 5.679 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)[C@@H]1CC1(c1ccccc1)c1ccccc1 2360749 OQHIPNBLPSXNGM-KRWDZBQOSA-N 382.290 5.938 0 50 GKAA C[C@H](c1ccco1)N(C(=O)c1sc2ccccc2c1Cl)c1ccccn1 4134890 MNIQJOXXAVZJTK-CYBMUJFWSA-N 382.872 5.951 0 50 GKAA Cc1nn2c(C(=O)O)cc(-c3ccc(Cl)cc3Cl)nc2c1-c1ccccc1 20605299 UZNBFHJCXFJHNP-UHFFFAOYSA-N 398.249 5.377 0 50 GKAA CC1(C)CCC(C)(C)c2cc3c(cc21)Cc1cc2c(cc1-3)C(C)(C)CCC2(C)C 85221401 JFZKLFKSJQUIBS-UHFFFAOYSA-N 386.623 7.956 0 50 GKAA C[C@@]1(Cc2ccc(F)c(F)c2)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1 1875306217 XLYRSKXEYYIJSE-IBGZPJMESA-N 398.375 5.613 0 50 GKAA O=C(N[C@H]1CC[C@@H](Cc2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866490 MUMOLZWRIIZWHG-UDDWMFPDSA-N 382.935 5.297 0 50 GKAA O=C(Nc1ccccc1)[C@@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 754698 CPNPKFIVTVOEGT-DNQXCXABSA-N 396.490 5.572 0 50 GKAA O=C(COc1ccccc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1 1130765 MTZOUNFDPAUBIZ-UHFFFAOYSA-N 379.268 5.134 0 50 GKAA CC(C)Oc1ccc([C@@H](CCNCc2ccc(O)cc2)c2ccccc2)cc1 1774423 GZMRVEFNKBOYQH-VWLOTQADSA-N 375.512 5.491 0 50 GKAA biogenic COc1cc(Cl)c(C)cc1NC(=O)CCCOc1ccc(C(C)(C)C)cc1 1910566 QZDXEMVRNNNZGI-UHFFFAOYSA-N 389.923 5.752 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)Nc2cc(OC)c(Cl)cc2OC)cc1 2858919 ZIFXTJHJJHKPQK-LBPRGKRZSA-N 378.925 5.680 0 50 GKAA Cc1sc2ccc(NC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2[n+]1C 3129743 IOGSAMHAEBFDOF-UHFFFAOYSA-O 395.592 5.882 0 50 GKAA Cc1cc(-c2cc(C(=O)Nc3ccon3)c3cc(Cl)ccc3n2)c(C)s1 5048516 MJQMAIBRZQMECE-UHFFFAOYSA-N 383.860 5.474 0 50 GKAA c1ccc(C[C@@H](n2nnc3ccccc32)n2c3ccccc3c3ccccc32)cc1 5331717 XICDERXRENUQTD-AREMUKBSSA-N 388.474 5.829 0 50 GKAA Cc1nc(-c2ccc(Cl)cc2)sc1[C@H](C)OC(=O)c1ccc(Cl)cc1 6921842 DYKSSILWJCXGPX-LBPRGKRZSA-N 392.307 6.343 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1nnc(SCc2ccccc2Cl)s1 9008321 NDCDMFZTOQGIAN-UHFFFAOYSA-N 394.884 5.267 0 50 GKAA CC1=C(/C=C/C(=C/C=C/C(C)=C/C(=O)O)c2ccc(C)cc2)C(C)(C)CCC1 13815417 RQANARBNMTXCDM-DKOHIBGUSA-N 376.540 7.048 0 50 GKAA in-vitro CCOc1ccccc1-c1nc(CN2CCC[C@H]2c2ccccc2OC)c(C)o1 14957451 MKNQASDFMSSVJD-NRFANRHFSA-N 392.499 5.394 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)cc1 20604272 XLDSDWSSYDFGTH-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA COc1ccc([C@@H]2[C@@H]3C(c4ccc(Cl)cc4)=N[C@@H](C4CCCCC4)N32)cc1 36370610 JXHDDTCKFBPDJD-ZZOOTDKOSA-N 380.919 5.483 0 50 GKAA COc1ccc2[nH]c(C(=O)N3CCC[C@@H](CCc4ccc(F)cc4)C3)c(C)c2c1 71752237 ZUUMBWHUXUKMIW-SFHVURJKSA-N 394.490 5.109 0 50 GKAA CC[n+]1c(/C=C/Nc2ccccc2)sc(-c2ccccc2)c1-c1ccccc1 100302750 CPRQVGSGJMQBAJ-UHFFFAOYSA-O 383.540 6.472 0 50 GKAA C[C@H](CCCC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 257347921 YXJMBNZJWHFDLY-PAQMVLMSSA-N 389.624 5.298 0 50 GKAA O=C(Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1)c1ccco1 755336 YLJXOCIQQRJTNT-UHFFFAOYSA-N 396.855 5.652 0 50 GKAA O=C(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCC1=O)c1ccccc1 1120382 ZFSUELMARGAKJU-SJORKVTESA-N 375.295 6.109 0 50 GKAA CCOc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1Br 1170495 LARGREIDRJEAEN-UHFFFAOYSA-N 389.076 5.407 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)cc1 1208796 AQDCPJYZFQKSKC-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc(C)c3)nc2c1 1212613 UIXJLRGKLUAZRL-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CC(C)(C)c1ccc(-c2nc(Nc3cccc(C(=O)O)c3)c3ccccc3n2)cc1 1756694 FUNUMXBFOGEJLU-UHFFFAOYSA-N 397.478 6.036 0 50 GKAA CCOc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2N(C)C3(C)C)cc1 2067655 DQBKXNYIICGUQL-UHFFFAOYSA-N 396.581 6.327 0 50 GKAA CCn1cc([C@H](C)NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c(C)n1 2755281 QDQSAWYTPFCQLB-KRWDZBQOSA-N 398.510 5.226 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)CC1)Nc1ccccc1-2 2915898 BAZAGHRYZHBGOW-HNAYVOBHSA-N 382.533 5.308 0 50 GKAA CCCc1c(C(=O)OCC)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4911277 PNPHIEMCQVZPAY-MRXNPFEDSA-N 381.516 5.354 0 50 GKAA O=C(c1ccccc1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 4996208 WZRSWEJRKYDUOA-RUZDIDTESA-N 376.459 5.831 0 50 GKAA O[C@H](Cc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(F)cc1 16675695 UNVRHAYLRCDRFI-OAQYLSRUSA-N 380.850 5.153 0 50 GKAA Fc1cccc([C@@H]2CC(c3ccsc3)=NN2C(=S)Nc2ccccc2)c1 170615194 CFCJMGKXKBJAIV-IBGZPJMESA-N 381.501 5.435 0 50 GKAA CCC(=O)N(CC[C@@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccccc1 856834 PTLGSTJFEDOYDA-RPWUZVMVSA-N 393.571 5.804 0 50 GKAA Cc1ccc(Cl)cc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 1155644 CEZJFSJPFJDYDV-BBITVKMKSA-N 399.877 5.045 0 50 GKAA Cc1nc(C)c(-c2csc(Nc3cc(C(F)(F)F)ccc3Cl)n2)s1 1421776 IHHQKIPTHOECIO-UHFFFAOYSA-N 389.855 6.299 0 50 GKAA O=C(Nc1ccc2nc(SCc3ccc(F)cc3)sc2c1)c1ccccc1 2936117 VLVHTYBUGASGIU-UHFFFAOYSA-N 394.496 5.980 0 50 GKAA O=C(Nc1ccc2c(c1)ncn2C1CCCCC1)C12CC3CC(CC(C3)C1)C2 4191143 NTGBLFHZAKCNJI-UHFFFAOYSA-N 377.532 5.696 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccc(F)cc1)O2 25582957 OOWMDRIYPCNZQC-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1 100032424 VYCIHDBIKGRENI-UHFFFAOYSA-N 388.599 7.974 0 50 GKAA COc1ccccc1[C@H]1C[C@@H]1C(=O)Nc1ccc(C)cc1-c1nc2ccccc2[nH]1 110243517 CQJJITORTUQAOB-MSOLQXFVSA-N 397.478 5.289 0 50 GKAA CC[C@H](C)N1C(=O)CC[C@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 334163142 MKQHINWKFGKIPO-KKSFZXQISA-N 376.500 5.316 0 50 GKAA Cc1cc(C)c(C(=O)CSc2nnc(C)n2-c2cccc(C)c2C)c(C)c1 623999 AIIIDYIPJIUHQK-UHFFFAOYSA-N 379.529 5.093 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc(-c2ccccc2)cs1 680860 DATUQEIWOFTRCR-LLVKDONJSA-N 393.295 5.523 0 50 GKAA Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2cc(Cl)ccn2)c1 712775 MMYMHQOBFZDDHW-HXUWFJFHSA-N 376.887 5.297 0 50 GKAA COc1ccc(C(=O)CC(CC(=O)c2ccc(OC)cc2)c2cccs2)cc1 847470 LAOJAYNKLUMQRS-UHFFFAOYSA-N 394.492 5.395 0 50 GKAA Cc1ccc(C)c(NC(=O)c2ccc(Nc3nnc(C)c4ccccc34)cc2)c1 860962 KUKCOEFNLJNPKH-UHFFFAOYSA-N 382.467 5.551 0 50 GKAA O=C(Nc1ncc(Cc2ccc(Cl)cc2)s1)c1cccc2ccccc12 939475 DDFPMINTLWHBMZ-UHFFFAOYSA-N 378.884 5.793 0 50 GKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(C)c4ncccc34)cc12 958914 VTGVGLDNBWRULU-UHFFFAOYSA-N 398.491 5.504 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)c1 991706 ZLOSWNNZWXOQGE-UHFFFAOYSA-N 382.257 5.802 0 50 GKAA O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccs1 1094970 NWTLDKDEMYHJJE-UHFFFAOYSA-N 390.798 5.740 0 50 GKAA CCOc1ccc(C(=O)NC(=S)Nc2ccc3ccccc3c2)cc1Cl 1171899 YLOPOTFFOMVPDK-UHFFFAOYSA-N 384.888 5.019 0 50 GKAA Cc1cccc(N[C@@H](NC(=O)c2ccccc2Cl)C(Cl)(Cl)Cl)c1 1218805 UMFAJPNKQKDJMX-HNNXBMFYSA-N 392.113 5.187 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(C(F)(F)F)c1 1779637 UKCYVWQDVZUGDD-UHFFFAOYSA-N 398.409 6.234 0 50 GKAA O=C(C[C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 2591248 LRXXVPOEWJTDEZ-NRFANRHFSA-N 384.884 5.128 0 50 GKAA CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1 2750887 POPMMLJGRKTSRD-UHFFFAOYSA-N 386.278 5.849 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(C(C)C)cc1 2960469 RRTMEPCCNXKWQD-RVDMUPIBSA-N 396.490 6.579 0 50 GKAA Cc1cccc(OP(=O)(Nc2ccc(Cl)cc2)Oc2cccc(C)c2)c1 2963467 GRQNXYUWEFJJRR-UHFFFAOYSA-N 387.803 6.635 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(C)cc(C)c4o3)c2)cc1 2972659 WRRCJIJEZIEOMH-UHFFFAOYSA-N 390.870 6.326 0 50 GKAA COc1ccc(OC[C@H](C)NCCC(c2ccccc2)c2ccccc2)cc1 4072724 ULNAOFARXKYFMY-FQEVSTJZSA-N 375.512 5.274 0 50 GKAA CCCCCOC(=O)[C@@H](C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1 4105394 YTRRLRILJSLFDB-OAHLLOKOSA-N 391.870 5.248 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@@H](c1cccc(Cl)c1)N2 4151466 NBAJKPYUEOYRKT-ILWGZMRPSA-N 375.855 5.509 0 50 GKAA CCOc1cc(C(=S)N2CCCC2)ccc1OCc1ccccc1Cl 4833558 OSNOJLVZTZQTEZ-UHFFFAOYSA-N 375.921 5.089 0 50 GKAA COc1cccc(OCc2nc3ccccc3n2CCOc2ccccc2C)c1 6753118 NEFMTVDYDTZVHR-UHFFFAOYSA-N 388.467 5.011 0 50 GKAA CC(C)c1ccc2oc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)nc2c1 8590897 KTYMZUAOGFCNAV-UHFFFAOYSA-N 396.899 6.585 0 50 GKAA Cc1oc(-c2cccc(F)c2)nc1CN(C)Cc1cccc(C(F)(F)F)c1 12373404 IOIJXQZMZCLNGL-UHFFFAOYSA-N 378.369 5.440 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)cc1 20604583 WZZGGYZKMCCNGR-UHFFFAOYSA-N 381.401 5.782 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1C 20607995 BOIRMXJNRMQDFW-UHFFFAOYSA-N 391.418 5.092 0 50 GKAA COc1cccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Cl)cc4[C@H]3C2)c1 248187550 IXINHVQGGVHBQG-NQIIRXRSSA-N 396.899 5.652 0 50 GKAA Cc1ccc(/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)o1 1875390517 MFWNSDZRXMNLKW-TYAOCDFMSA-N 382.544 5.266 0 50 GKAA Cc1ccc(C)c(-c2cc(C(=O)NC3CC3)c3cc(Br)ccc3n2)c1 672942 DYCBGIHMOWIAOG-UHFFFAOYSA-N 395.300 5.173 0 50 GKAA CCN(CC)CC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 757960 TVDDTARAMCNXMY-UHFFFAOYSA-N 380.435 5.177 0 50 GKAA biogenic O=C(COc1cccc2ccccc12)N1c2ccccc2CCc2ccccc21 847505 GNUBRPMYIYQREU-UHFFFAOYSA-N 379.459 5.682 0 50 GKAA aggregator COc1cccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccccc2C)c1 1052606 DDQJHPDXNCEVOL-UHFFFAOYSA-N 385.419 5.233 0 50 GKAA O=C1C[C@@H](c2ccc(Cl)cc2)Sc2nc(-c3ccc(Cl)cc3)nn21 1128701 HBKXVYATKIKZQN-AWEZNQCLSA-N 376.268 5.129 0 50 GKAA O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1ccc(Cl)cc1 1151453 XHQWPMIHAJSGEL-UHFFFAOYSA-N 389.929 5.433 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1Cl 1207004 ILCNUUWSDZKLFA-UHFFFAOYSA-N 391.858 5.534 0 50 GKAA Cc1cc(Cl)ccc1O[C@H](C)c1nc(-c2ccc(Br)o2)no1 1421817 NDXCTZZEEIXNMJ-SECBINFHSA-N 383.629 5.194 0 50 GKAA Cc1ccc(C(=O)c2oc3ccc4c(C)cc(=O)oc4c3c2-c2ccccc2)cc1 2139646 LEXZKYBZXYCNBX-UHFFFAOYSA-N 394.426 6.054 0 50 GKAA biogenic CCOc1ccc(-n2sc3c(c2=S)-c2ccc(OC)cc2NC3(C)C)cc1 2197149 GHKXHNMOESPBHU-UHFFFAOYSA-N 398.553 6.003 0 50 GKAA COc1ccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 2226711 LIYQAPYXGSELKJ-UHFFFAOYSA-N 392.838 5.701 0 50 GKAA biogenic Cc1cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cs1 2755117 XFZJZWDBWUNGPE-UHFFFAOYSA-N 376.506 6.099 0 50 GKAA CCCOc1ccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)cc1 2870615 VEIFARQGQSZOOW-UHFFFAOYSA-N 399.541 5.180 0 50 GKAA c1csc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2cccc3ccccc23)c1 5777841 KCBLFJXAJJNGNV-XUZZJYLKSA-N 382.488 6.144 0 50 GKAA COc1ccc(Br)cc1CN[C@@H](Cc1ccccc1)c1ccccc1 19832387 BUTDVNHGOWMBSA-NRFANRHFSA-N 396.328 5.531 0 50 GKAA C[C@H](N[C@@H]1C[C@H]2CC[C@H]1C2)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 101845872 BAGQROZBNZFPGW-FTTAMNNJSA-N 384.007 6.345 0 50 GKAA O=C(Cc1ccccc1Cl)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1 170605870 GTSQYZIOUMOCPX-FQEVSTJZSA-N 379.891 5.026 0 50 GKAA CCOc1cc2c(cc1NCc1cccc(-c3ccccc3F)c1)O[C@@H](C)C2 1875268852 ODZDIBOOUYBSLS-INIZCTEOSA-N 377.459 5.827 0 50 GKAA O=C(NCc1ccc(F)cc1)N1CCCCC[C@H]1c1ccc(C(F)(F)F)cc1 1875306181 WTTRFTJWGNRJDR-IBGZPJMESA-N 394.412 5.671 0 50 GKAA S=C(c1cn(Cc2ccc(Br)cc2)c2ccccc12)N1CCCC1 1153117 XXIHGMHBTDFWTH-UHFFFAOYSA-N 399.357 5.223 0 50 GKAA CCOc1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1 2186883 RQSPTOZLKQKEOQ-UHFFFAOYSA-N 377.534 6.577 0 50 GKAA Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3ccccc3c2=O)cc1 2259908 XRUYIZMECFESHS-UHFFFAOYSA-N 392.911 5.640 0 50 GKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccccc3)=NN12 6832744 KSJPEQZRNDGLIS-NRFANRHFSA-N 395.934 5.084 0 50 GKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@H](NCc2ccc(O)c(Cl)c2)C1 12576012 MECPDPIYPBJETB-LJQANCHMSA-N 399.897 5.174 0 50 GKAA CCCOc1cccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)c1 13223407 ZZHUQUPFLIXKCX-UHFFFAOYSA-N 383.451 5.338 0 50 GKAA O=C1N/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)N1c1ccccc1 15013195 QDZSPPXSBRQPKJ-SFQUDFHCSA-N 396.855 5.182 0 50 GKAA Cn1c(SCc2ccccc2F)nnc1-c1ccc(OC2CCCC2)cc1 17078324 KZNPZOTUBCZSNN-UHFFFAOYSA-N 383.492 5.235 0 50 GKAA C[C@H](c1ccccn1)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 72411257 ZQKRPJYHBQMKJM-LJQANCHMSA-N 398.510 5.467 0 50 GKAA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253497744 DNVPQKQSNYMLRS-FSFUGARJSA-N 396.659 7.331 0 50 GKAA biogenic,in-vitro O=C(CCc1ccccc1)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 1052575 YRFADBNCZNPYQC-UHFFFAOYSA-N 390.430 5.324 0 50 GKAA O=C1C[C@H](c2cccc(F)c2)Sc2nc(-c3ccc(Cl)c(Cl)c3)nn21 1058154 MMKBNXUZWCEREE-CQSZACIVSA-N 394.258 5.268 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)c1 1172873 MSABGYMMXNTOSR-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA CC(C)CCNC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 1820733 UFYSTLUSQSQEBD-INIZCTEOSA-N 379.331 5.098 0 50 GKAA C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@H](Sc1ccccc1)c1ccccc1 2746887 UTOFDDXZSDBZQI-HXOBKFHXSA-N 391.511 6.027 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1OC[C@H]1CCCO1)c1ccc(Cl)cc1 4833545 AMRNIEYKBBWKPX-OAHLLOKOSA-N 399.796 5.169 0 50 GKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(CCCc3ccccc3)C2)c(C)c1 11753883 GSVAJSBTMNMUKN-QFIPXVFZSA-N 394.559 5.067 0 50 GKAA Cc1ccccc1Cn1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)n1 13329353 HVGWHLSZJJJVQF-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1cc(N[C@@H](C)c2nc(C)c(-c3ccc(Cl)cc3)o2)ccc1NC(C)=O 129999296 DOVLKEYROGQOLN-ZDUSSCGKSA-N 399.878 5.444 0 50 GKAA Cc1ccc(-c2nnc([C@H](C)Nc3ccc(OC4CCCC4)c(Cl)c3)o2)cc1 170592911 QHHPUDMFUUEEGE-HNNXBMFYSA-N 397.906 6.193 0 50 GKAA O=C(Cc1ccsc1)Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 1775975324 AAKXROMWORWBNI-UHFFFAOYSA-N 379.412 5.046 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)C(c4cccnc4)=CC[C@H]32)C1 1857524476 UVIQSJCZCSLXRZ-YZMONEBGSA-N 391.555 5.969 0 50 GKAA COc1ccccc1C(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 726840 NXOZATRTYYPXPY-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA O=S(=O)(c1ccc(Cl)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1 823758 RKKNTFZICDIQJW-UHFFFAOYSA-N 379.264 5.619 0 50 GKAA CCC(=O)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccccc1 856835 PTLGSTJFEDOYDA-DNQXCXABSA-N 393.571 5.804 0 50 GKAA COc1ccc2c(c1)-c1c(sn(-c3ccccc3OC)c1=S)C(C)(C)N2 984996 HHKQDVCGVZQQNM-UHFFFAOYSA-N 384.526 5.613 0 50 GKAA Cc1ccccc1-c1nc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)no1 1086064 VMFIIFZFUNGSMT-UHFFFAOYSA-N 389.842 5.618 0 50 GKAA O=C(Nc1ccc(Br)cc1)c1ccc(-c2cccc(Cl)c2)o1 1172852 OYCYKATZRSXGGX-UHFFFAOYSA-N 376.637 5.615 0 50 GKAA COc1ccccc1C(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 1205849 RADULSPWSGEFFM-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(C)c(C)c1 1777885 UTYVERIGHZJFRF-UHFFFAOYSA-N 379.481 5.461 0 50 GKAA COc1ccc([C@]2(C)CC(C)(C)N(C(=O)c3ccccc3)c3ccccc32)cc1 2250550 IHVZPDLVIGKKEV-SANMLTNESA-N 385.507 5.830 0 50 GKAA O=c1c2ccccc2nc(SCc2cccc(Cl)c2Cl)n1C1CC1 2802881 QAZORKGIDCREGH-UHFFFAOYSA-N 377.296 5.331 0 50 GKAA COCc1nn2c(C(F)(F)F)cc(-c3ccc(C)cc3)nc2c1-c1ccccc1 2884391 OCVFNNNUXITEJD-UHFFFAOYSA-N 397.400 5.537 0 50 GKAA Cc1ccc(-n2cnc3cc(C(=O)NCCC4=CCCCC4)ccc32)cc1Cl 3025710 YEDCMCPPQIBGQC-UHFFFAOYSA-N 393.918 5.608 0 50 GKAA Oc1ccc(-c2nnc(Nc3ccc(OC(F)(F)F)cc3)c3ccccc23)cc1 3620935 KKYIOGHELRCBRX-UHFFFAOYSA-N 397.356 5.645 0 50 GKAA CCC(=O)Oc1cccc2ccc(/C=C/c3cc4c(cc3Cl)OCO4)nc12 4914431 QZJOHSVDPXXJSM-VQHVLOKHSA-N 381.815 5.103 0 50 GKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)c(Cl)c1 11995067 SAHSWGQZETYHCQ-FXAWDEMLSA-N 385.250 5.829 0 50 GKAA CN(Cc1ccc(F)cc1)C(=O)c1csc2nc(-c3cccc(Cl)c3)cn12 12445197 IHYOBSORJIFUDS-UHFFFAOYSA-N 399.878 5.128 0 50 GKAA COc1cc([C@H]2CCN(CC3CC3)c3ccccc3S2)cc(OC)c1OC 14987781 BVNBOLHFLLUABN-HXUWFJFHSA-N 385.529 5.166 0 50 GKAA O=C1CC[C@H](CCNCc2cccc(C(F)(F)F)c2)N1CCC1=CCCCC1 15068840 PLADMFDMLXCKBO-HXUWFJFHSA-N 394.481 5.067 0 50 GKAA Cc1nc[nH]c1CN1CCc2c([nH]c3ccccc23)[C@H]1c1cccc(Cl)c1 20271280 TVPPPNSBHVMOKX-JOCHJYFZSA-N 376.891 5.001 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3ccccc3)cc(C(F)F)c12 20603937 WANZVXPVGWEAKO-UHFFFAOYSA-N 383.829 6.046 0 50 GKAA FC(F)(F)c1cc(-c2ccc(Br)cc2)nc2onc(C3CC3)c12 20605790 KBYJUQUTFBYNKQ-UHFFFAOYSA-N 383.167 5.549 0 50 GKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12 20615287 MCRFHBFIISJVTM-UHFFFAOYSA-N 397.356 5.171 0 50 GKAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1 101887433 LFBAZESJCHVKCG-ZCVTWQBDSA-N 387.479 5.222 0 50 GKAA Cc1n[nH]c(C)c1[C@H](C)Cc1nc(-c2ccc(OCc3ccccc3)cc2)no1 170606738 DLGKAAULQCOAKC-OAHLLOKOSA-N 388.471 5.002 0 50 GKAA CC(=O)N1N=C(c2cccc(F)c2)C[C@H]1c1cc2cccc(C)c2nc1Cl 170615629 KUBVCHNCPIGRHV-IBGZPJMESA-N 381.838 5.033 0 50 GKAA O=C(NC(CC1CCCC1)CC1CCCC1)c1ccc(NC(=O)C2CC2)s1 2325853611 WQDZPZUBJDTRGM-UHFFFAOYSA-N 388.577 5.356 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)cc1Cl 1166461 PWMHWVUFPQIIOD-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA CO[C@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1ccccc1 1174512 ITOVYDZBXIMYKK-NRFANRHFSA-N 388.492 5.598 0 50 GKAA Cc1ccc2ccccc2c1Cn1c([C@H](O)c2ccccc2)nc2ccccc21 1175911 WGCCKUJWCAFTRB-RUZDIDTESA-N 378.475 5.628 0 50 GKAA OC(CCC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1 1736745 XRTGYBHBFOYLOB-UHFFFAOYSA-N 394.514 5.639 0 50 GKAA CCOC(=O)c1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1 2060884 FXFHDAQGBPYIQA-UHFFFAOYSA-N 396.537 5.773 0 50 GKAA COc1cccc(OCc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc2)c1 2763360 ITKCQGJRBKKGMK-XMMPIXPASA-N 387.479 5.082 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1 4146218 KKJBWYAGHOQEEX-UKILVPOCSA-N 384.479 5.636 0 50 GKAA FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccccn4)n3)cc2)nc1 4710493 LTUYKQZBUJIVSE-UHFFFAOYSA-N 384.317 5.005 0 50 GKAA O=C(COc1ccc(Br)cc1)Nc1ccc2c(c1)oc1ccccc12 5046893 NITSZQGAYWEOCT-UHFFFAOYSA-N 396.240 5.366 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)nc2c1 5072988 KMIHMQIOKNGMMF-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1cc(F)ccc1NC(=O)CC[C@@H]1CCCN(CCCc2ccccc2)C1 14959168 OEPBULLRAAFDIX-NRFANRHFSA-N 382.523 5.198 0 50 GKAA Cc1oc(-c2cccc(F)c2)nc1CN(C)Cc1ccc(C(F)(F)F)cc1 55042347 JTTBBZPHVFLXMT-UHFFFAOYSA-N 378.369 5.440 0 50 GKAA S=C(Nc1ccccc1)Nc1ccc(NC(=S)Nc2ccccc2)cc1 627087 CUUPMTYGTPOVMV-UHFFFAOYSA-N 378.526 5.304 0 50 GKAA COc1cccc(C[C@@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)c1 852957 OTPWVDXGWFKWTA-KRWDZBQOSA-N 382.467 5.017 0 50 GKAA O=C(CSc1ncnc2scc(-c3ccccc3)c12)Nc1ccc(F)cc1 904223 GFSZFUUBKHIQQF-UHFFFAOYSA-N 395.484 5.228 0 50 GKAA Cc1ccccc1N[C@@H]1C[C@@H](C)N(C(=O)c2cccc(F)c2)c2c(C)cccc21 1760038 ZKYFNNANEGSSCH-WZONZLPQSA-N 388.486 6.035 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)OCCOc1ccc(Cl)cc1Cl 2161822 MZUWETXFKRIJLT-UHFFFAOYSA-N 395.069 5.928 0 50 GKAA C[C@@H]1C[C@@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1 2345556 YUIKJRARMVTDTA-OPAMFIHVSA-N 376.887 5.932 0 50 GKAA C[C@@H](Sc1ccc(Cl)cc1)[C@@H](Nc1ccccn1)n1nnc2ccccc21 2818003 NVLUTUJGFBVEMF-VLIAUNLRSA-N 395.919 5.271 0 50 GKAA Cc1cc(C)cc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)c1 2853766 KJOLIKARBBMTDO-UHFFFAOYSA-N 392.911 6.486 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cl 2857215 QHBDNAHLRMIEEN-UHFFFAOYSA-N 398.595 5.927 0 50 GKAA CC1(C)Oc2ccc(NC(=O)c3ccccc3SCc3ccccc3)cc2O1 2873768 JNHPIKGXGJPTJK-UHFFFAOYSA-N 391.492 5.739 0 50 GKAA O=C(/C=C/c1ccc(F)cc1)NCCSCc1ccc(Cl)cc1Cl 2990124 OREIMEDYGWEGLS-FPYGCLRLSA-N 384.303 5.195 0 50 GKAA CCCOc1ccc2c(=O)c(-c3ccc(OC)cc3)c(C(F)(F)F)oc2c1C 2996407 BKCSTSPLPTYHAL-UHFFFAOYSA-N 392.373 5.585 0 50 GKAA COc1ccc(-c2nc3ccc(Cl)cn3c2Nc2ccc(Cl)cc2)cc1 4632342 NUVZAKWWEQJCQI-UHFFFAOYSA-N 384.266 6.060 0 50 GKAA CCCC[C@H](CC)CP(=O)(C[C@H](CC)CCCC)C[C@H](CC)CCCC 4792496 RKJGHINMWRVRJW-SMIHKQSGSA-N 386.645 8.999 0 50 GKAA Cc1ccccc1NC(=O)c1cccc(NC(=O)Cc2ccc(Cl)cc2)c1 4809712 KZKDRBIFBLOWNC-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O 15120527 ZBHUUXLHDOUMKM-REZTVBANSA-N 390.479 6.106 0 50 GKAA biogenic,in-vitro CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)cc3)nc21 20603461 PBCJDHLYCAZRTH-LLVKDONJSA-N 375.444 5.338 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)cc1 101357049 UKZAULQFFAGULB-CLOONOSVSA-N 390.527 5.288 0 50 GKAA Cc1ccc(C)c(NC(=O)N2CCSC[C@@H]2c2cccc(C(F)(F)F)c2)c1 170600027 AYOACHZODIJWLH-GOSISDBHSA-N 394.462 5.644 0 50 GKAA CC(C)(C)c1nc2ccc(NC(=O)N3CCC[C@@H]3c3ccncc3)cc2s1 174169025 JRTQDOBJIZYKKG-QGZVFWFLSA-N 380.517 5.358 0 50 GKAA Fc1cccc(Cl)c1COc1cccc(-c2nccn2C2CCOCC2)c1 1857697269 MUUOVKGTIZYVAG-UHFFFAOYSA-N 386.854 5.273 0 50 GKAA CC(=O)c1cccc(NC(=O)c2c(C)c(-c3ccc(C)cc3)nc3ccccc23)c1 656423 GXOXAZAIIYRQNU-UHFFFAOYSA-N 394.474 5.974 0 50 GKAA CCN(CC)c1ccc(Nc2nc(-c3c(C)nc4sccn34)cs2)cc1 753705 DQENEWSWLJLWIC-UHFFFAOYSA-N 383.546 5.418 0 50 GKAA CC(=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 854718 SRAZXBTYKBZEAE-UHFFFAOYSA-N 389.238 5.412 0 50 GKAA COC(=O)c1ccc(NC(=O)[C@]2(C)CC3c4ccccc4C2c2ccccc23)cc1 866645 WKACWIGWSKWQMV-QGPIEZSZSA-N 397.474 5.099 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc1C 994656 YCWRRPSVSJVBDI-UHFFFAOYSA-N 395.506 5.837 0 50 GKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2 1080594 BLKBFRWEZKDRDP-QGZVFWFLSA-N 383.463 5.112 0 50 GKAA CCOc1ccc(-c2[nH]nc(C(F)(F)F)c2Oc2ccccc2)c(O)c1C 1159136 NXUBRZLAJRFVCV-UHFFFAOYSA-N 378.350 5.301 0 50 GKAA CSc1cccc(NC(=O)OCCOc2ccc(-c3ccccc3)cc2)c1 1753731 OZLOAWFDNRFWBV-UHFFFAOYSA-N 379.481 5.703 0 50 GKAA Cc1c(OCc2c(Cl)cccc2Cl)ccc2c3c(c(=O)oc12)CCCC3 1797622 QGRRMWGFNICRMD-UHFFFAOYSA-N 389.278 5.866 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)CC)C2 2091327 LOIICXBUZIWBKN-INIZCTEOSA-N 399.556 5.718 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)cc1C 2789307 SICFXQLPRLECHH-UHFFFAOYSA-N 376.500 5.064 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(C(=O)C3(C)CCCCC3)C2)n1 11971854 BOPPHIZHLNEYLF-IBGZPJMESA-N 395.522 5.268 0 50 GKAA CCOc1ccccc1-c1nc(CN(C)Cc2cccc3ccccc23)c(C)o1 12586834 VNTHSLVFWJCMLB-UHFFFAOYSA-N 386.495 5.834 0 50 GKAA Cc1ccc(-c2nc(CN3CCC(OCc4ccccc4)CC3)c(C)o2)s1 14976484 JDGJWKLUDOTELV-UHFFFAOYSA-N 382.529 5.201 0 50 GKAA CCC(=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 36371710 QXHDOQVAGZXDIH-RRXPGZDWSA-N 386.620 6.322 0 50 GKAA O=C1[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C(=O)N1C1CCCCC1 101674762 LIEUJQSFQRGXRZ-NVPYSNMXSA-N 385.507 5.058 0 50 GKAA aggregator Cc1ccccc1CN(C(=O)c1ccc(-c2n[nH]c3cccc(C)c23)cc1)C(C)C 534651793 SFRUXRZDBGDDLN-UHFFFAOYSA-N 397.522 5.898 0 50 GKAA FC(F)(F)c1cccc(NC(=S)NCc2ccccc2C(F)(F)F)c1 745646914 IYZYFMOYKYQSSZ-UHFFFAOYSA-N 378.341 5.211 0 50 GKAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccccc1Br 958619 KISQPRNROGEWFB-UHFFFAOYSA-N 382.257 5.134 0 50 GKAA Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccccc1Cl 1049308 KHHPEBNUYGIESJ-UHFFFAOYSA-N 394.725 5.190 0 50 GKAA O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cc2ccccc2o1 1101343 ZNZGCNOCQAZNMQ-UHFFFAOYSA-N 388.814 5.072 0 50 GKAA Cc1cc(Br)ccc1OCC(=O)Nc1ccccc1C(C)(C)C 1159758 NKEHSDDVCXIPDW-UHFFFAOYSA-N 376.294 5.073 0 50 GKAA CSc1ccccc1NC(=O)c1cccc(COCC(F)(F)C(F)F)c1 2761413 SKOXRZVIWBQIQD-UHFFFAOYSA-N 387.398 5.078 0 50 GKAA CC(C)Oc1ccc(-c2cc(C(=O)NCc3ccncc3)c3ccccc3n2)cc1 2763921 DPOPOBWPGCHZGH-UHFFFAOYSA-N 397.478 5.014 0 50 GKAA COCCn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 4625624 HRPSNAQZWMUTPF-UHFFFAOYSA-N 393.490 5.783 0 50 GKAA C=CC(=O)Oc1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1C(C)(C)C 6069677 IORUEKDKNHHQAL-UHFFFAOYSA-N 394.555 6.286 0 50 GKAA in-vitro CCn1cc(CN2CC[C@@H](c3ccc(F)c(F)c3)Sc3ccccc32)c(C)n1 12243852 LHSKHQZUESHCGR-NRFANRHFSA-N 399.510 5.733 0 50 GKAA c1ccc(-n2ncc3c2CCC[C@@H]3NCc2ccc(C3CCCC3)s2)nc1 12315298 HGYPYGQRNIMVBC-IBGZPJMESA-N 378.545 5.154 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)C1(O)c1ccc(F)cc1 13468133 FTGMSKYZJVDEFA-PIYXRGFCSA-N 389.514 5.714 0 50 GKAA Cc1cc(NC(=O)N2CCC[C@H]2c2cccc(F)c2)ccc1Br 36620353 WQMSKLGGLBLOPY-KRWDZBQOSA-N 377.257 5.266 0 50 GKAA CCOc1ccc(NC(=O)CC23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)cc1 100650535 ZYSHCCBUAVMJBD-SNEKZUEESA-N 392.337 5.148 0 50 GKAA CC1(C)C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@H]2C1(C)OCCO1 257358745 WDCUHMWYABUBIT-QFOBONEFSA-N 386.576 5.534 0 50 GKAA CC(C)n1ccnc1-c1cccc(C(=O)N2CCCCC[C@H]2c2ccco2)c1 299797855 SXUXMFLKDATZAV-FQEVSTJZSA-N 377.488 5.482 0 50 GKAA CCCC[C@H](NC(=O)N(C)Cc1ccc(Cl)cc1Cl)c1cccnc1 534643532 LXAGWIWNKQATNR-SFHVURJKSA-N 380.319 5.461 0 50 GKAA CC(C)Oc1cccc(/C=C/c2nc(-c3cc4c(nc3O)[C@H](C)CCC4)no2)c1 2325863924 AHLDQVSFVAOTIN-AUECHBEKSA-N 391.471 5.235 0 50 GKAA Cc1cccc(C)c1OC1CCN(C(=O)c2ccc(-c3ccsc3)cc2)CC1 2325875921 FVCMAPDMIBJMDZ-UHFFFAOYSA-N 391.536 5.716 0 50 GKAA Nc1c(-c2cccs2)nc2ccc(-c3ccc(CN4CCCCC4)cc3)cn12 2325879237 NIQVGXFLOLMPFP-UHFFFAOYSA-N 388.540 5.298 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CSC2CCCCC2)cc1 709291 FUKRXVOTOFBZNR-UHFFFAOYSA-N 383.513 5.276 0 50 GKAA CCc1ccc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 950700 OGZQWPPYUZWTMV-UHFFFAOYSA-N 392.451 5.633 0 50 GKAA COc1ccc2c(Cl)c(C(=O)Nc3ccc4c(c3)OCO4)sc2c1Cl 1056129 TYYLDXUDGYWMJF-UHFFFAOYSA-N 396.251 5.198 0 50 GKAA CCOc1ccc(NC(=S)NCC(c2ccccc2)c2ccccc2)cc1 1438388 ZBMWPDQOFOKXQL-UHFFFAOYSA-N 376.525 5.204 0 50 GKAA O=C(CCSc1nc2ccccc2s1)Nc1ccccc1C(F)(F)F 2773254 JDPJYEWGDMRRFK-UHFFFAOYSA-N 382.432 5.436 0 50 GKAA Cc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1 2893029 JGQGXGLMAKDLBO-UHFFFAOYSA-N 375.311 5.951 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)Nc1ccccc1-2 2914892 BNTBTLRMOISOBH-HXUWFJFHSA-N 392.528 5.551 0 50 GKAA c1ccc(-c2ccc(Oc3ncnc4sc(-c5ccccc5)cc34)cc2)cc1 3238048 ORHHGORSNWGDFR-UHFFFAOYSA-N 380.472 6.818 0 50 GKAA Cc1ccccc1NC(=O)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 5112009 JVWWXYXUTLHZCP-UHFFFAOYSA-N 398.550 5.702 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1OC 5918272 HSSWVMXIGFZDAO-VGOFRKELSA-N 392.480 5.008 0 50 GKAA CCOc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)cc1 12194783 UYHBDYPRCZCUBN-DENIHFKCSA-N 394.858 5.574 0 50 GKAA Cn1nc(C2CC2)c2c(C(F)(F)F)cc(-c3ccc(OC(F)F)cc3)nc21 13961013 OCLWIHBIFDAEIR-UHFFFAOYSA-N 383.320 5.133 0 50 GKAA Cc1[nH]c2ccccc2c1C(c1cccc2c1OCO2)c1c(C)[nH]c2ccccc12 22023097 OSCGEELKFQCYTA-UHFFFAOYSA-N 394.474 6.175 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)C[C@]4(C)[C@H]3CC[C@]21C 257349040 LBFOECKXTQFXNG-PTNFYILZSA-N 384.648 7.453 0 50 GKAA CC(C)C[C@@H](NC(=O)N(Cc1ccccn1)C1CCCCC1)c1cccnc1 534589131 RIHYCCNPEDWZQX-JOCHJYFZSA-N 380.536 5.108 0 50 GKAA Cc1ccc(Oc2ccc(C(=O)Nc3ccc4oc(C(C)C)nc4c3)cc2)nc1 1875288902 KHZRGKDHWUOTBN-UHFFFAOYSA-N 387.439 5.699 0 50 GKAA O=C(Nc1ncc(Cc2ccccc2)s1)c1sc2ccccc2c1Cl 636705 MFQRRUXFDGDWBE-UHFFFAOYSA-N 384.913 5.854 0 50 GKAA Cc1ccc(C)c(NC(=O)c2sc3nc(C(F)(F)F)cc(C)c3c2N)c1 689088 IHFUCJUVLVNQSH-UHFFFAOYSA-N 379.407 5.075 0 50 GKAA O=C(Nc1ccccc1)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 1119168 HLQGQHOJAZMUBT-UHFFFAOYSA-N 384.479 5.389 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3ccc(C(C)=O)cc3)c3ccccc3n2)cc1 2298158 BIAVUUDONNSSQY-UHFFFAOYSA-N 397.430 5.332 0 50 GKAA Clc1cccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)cc2)c1 2806931 MZHACGQESVFGQX-UHFFFAOYSA-N 386.842 5.177 0 50 GKAA CCCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2 2840764 VDIBPCXCOYICBR-UHFFFAOYSA-N 377.351 5.721 0 50 GKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)N(C)C1CCCCC1 2868192 YNNHTXRSVCCZEK-UHFFFAOYSA-N 392.930 6.268 0 50 GKAA C=COCn1c2ccc(Br)cc2c2cc(Br)ccc21 2874957 NYKDPMFGGWGYRH-UHFFFAOYSA-N 381.067 5.437 0 50 GKAA O=C(Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(Cl)c2Cl)o1 4682368 HBHFXYSYKXYIIA-UHFFFAOYSA-N 384.621 6.298 0 50 GKAA CC[C@@H](C)c1ccc([C@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)cc1 6953359 BEVLOSIZMHUTQF-OLZOCXBDSA-N 381.372 6.555 0 50 GKAA COc1ccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c2ccccc12 11839043 BPFWDHSYOCIYLU-INIZCTEOSA-N 389.474 5.332 0 50 GKAA O=C(c1cc2ccccc2s1)N1CCC[C@@](CO)(CCCc2ccccc2)C1 12298504 QMRDKPVFAGOZSG-DEOSSOPVSA-N 393.552 5.139 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccc(C)cc2)c1C 13331392 CWUGIVGPRKQILN-UHFFFAOYSA-N 398.894 5.163 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20605002 BACHPFUCRWLRRR-UHFFFAOYSA-N 377.366 5.615 0 50 GKAA Cc1c([C@H](C)NCc2ccc3nsnc3c2)cnn1-c1cccc2ccccc12 55089952 USCLMIRYKSBDHV-HNNXBMFYSA-N 399.523 5.189 0 50 GKAA C/C(O)=C\[C@@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 102278049 CEVXCHCMAWNTAB-KALAYHLKSA-N 389.282 5.715 0 50 GKAA Cc1[nH]c2ccccc2c1CC(=O)N1CCCC[C@@H]1c1nc(-c2ccccc2)c[nH]1 170605868 XKEYIFRTBKEVDR-HSZRJFAPSA-N 398.510 5.163 0 50 GKAA O=C(CCSc1nc(-c2cccs2)cc(C(F)(F)F)n1)c1ccccc1 220966734 WRSOHBBSLZVAJS-UHFFFAOYSA-N 394.443 5.589 0 50 GKAA Cc1ccccc1[C@@H]1c2ccccc2O[C@]2(c3ccccc3)[C@H]1C2(Cl)Cl 230070951 VQHQHLXDOMVBQJ-BHIFYINESA-N 381.302 6.219 0 50 GKAA Cc1ccc(-c2csc3ncnc(-n4cnc5cc(C)c(C)cc54)c23)cc1C 628760 SWVAZQCBFUGWDP-UHFFFAOYSA-N 384.508 5.931 0 50 GKAA CC1=CC(C)(C)N(C(=O)CSc2nnc(-c3ccccc3)o2)c2ccccc21 902656 LXRANVJVIIVFGH-UHFFFAOYSA-N 391.496 5.057 0 50 GKAA O=C(Nc1cccc2ccccc12)[C@H]1CC2c3ccccc3C1c1ccccc12 1022532 JLOIJOCARPRUNE-QWJQGLKASA-N 375.471 6.076 0 50 GKAA COc1ccccc1OCc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)o1 1083458 CQTSVMKCFPZCRF-UHFFFAOYSA-N 392.238 5.426 0 50 GKAA S=C(NCCc1ccc(Cl)cc1)Nc1ccc(Oc2ccccc2)cc1 1144474 SLAVCHIYTYCVNQ-UHFFFAOYSA-N 382.916 5.661 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 4673186 RRZDFEGNNJIGOW-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA S=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)Nc1cccc2ccccc12 13330959 IQISDKVMLXOYFZ-UHFFFAOYSA-N 392.915 5.547 0 50 GKAA O=C(NC1CCCCC1)c1cc(NCc2ccc(F)cc2)nc2ccccc12 20255879 NWBYPWIKQQJPBC-UHFFFAOYSA-N 377.463 5.049 0 50 GKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2ccc(C)cc2)cc1 1875391037 JFAFSBRVFPHJOD-UHFFFAOYSA-N 386.904 5.552 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3OC)c3ccccc3n2)cc1 1113204 YRWWAOFLOYSGOD-UHFFFAOYSA-N 396.490 6.034 0 50 GKAA COc1c(C(=O)Nc2ccc(OCc3ccccc3)cc2)ccc2ccccc12 1141007 YKBJZERHZYMDDE-UHFFFAOYSA-N 383.447 5.680 0 50 GKAA Cc1cc(NC(=O)c2cc(Cl)ccc2Cl)ccc1NC(=O)c1ccco1 1205109 LOJKIFDJWOAJAE-UHFFFAOYSA-N 389.238 5.399 0 50 GKAA CC1=C(O[C@@H](C)C(=O)c2ccc(Cl)cc2)C(C)(C)[C@H](c2ccccc2)OC1=O 1438462 ZHEPZPAGKCQMNN-BTYIYWSLSA-N 398.886 5.526 0 50 GKAA CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1 1543563 MQNYRKWJSMQECI-QFIPXVFZSA-N 380.491 6.091 0 50 GKAA biogenic,in-vivo CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccccc1)c1ccc(Cl)cc1 1756630 OHOPXSOPNHRYEI-IBGZPJMESA-N 381.840 6.494 0 50 GKAA CCCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1-c1ccc(C)cc1 2102501 IHXXHBDDJUZUQG-UHFFFAOYSA-N 397.496 5.752 0 50 GKAA CC(C)COP(=O)(OCC(C)C)[C@H](Nc1ccccc1)c1ccccc1 2290130 MZGBOEZQCVQTRV-NRFANRHFSA-N 375.449 6.336 0 50 GKAA Cc1ccc([C@H](C)NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1C 2867507 AFHODGLQRZTKKA-SFHVURJKSA-N 381.479 5.405 0 50 GKAA CCOc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1Cl 2979601 AIJSUEHLGMJKNV-UHFFFAOYSA-N 378.177 5.663 0 50 GKAA C[C@H]1CCO[P@@](=O)(C2(Nc3ccc(Cl)c(Cl)c3)CCCCC2)O1 3149492 VUFSEIDNUJEDPV-MYODQAERSA-N 378.236 6.084 0 50 GKAA CCCCCC[C@@H]1C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 4190330 LELSJHVJXZQDIX-JLTOFOAXSA-N 392.952 6.289 0 50 GKAA Cc1ccccc1-c1cn[nH]c1C1CCN(Cc2nc3ccccc3nc2C)CC1 11910256 AEAVRZOSLANAQJ-UHFFFAOYSA-N 397.526 5.016 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)Cc1nccs1 12315818 DBAQLMOUIVWECW-UHFFFAOYSA-N 391.496 5.531 0 50 GKAA Cc1ccsc1CN1CCC(n2c([C@H]3CCCO3)nc3ccccc32)CC1 12338164 RKGCMAUXOPENMQ-HXUWFJFHSA-N 381.545 5.095 0 50 GKAA Cc1ccc2[nH]c(C3CCN(C(=O)c4oc5ccc(C)cc5c4C)CC3)nc2c1 12445733 ISBXLMIPSVCVJR-UHFFFAOYSA-N 387.483 5.254 0 50 GKAA CC(C)Cc1cc(C(=O)N2CCCC(c3ccccc3)(c3ccccc3)C2)no1 91643574 BYOJXAGMSJVVPA-UHFFFAOYSA-N 388.511 5.095 0 50 GKAA CCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(OCC)cc3)cc2)CC1 245189259 HXLYEYFZHOXJOP-MXVIHJGJSA-N 380.528 6.769 0 50 GKAA C[C@@]12C=CC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OC(=O)c4ccccc4)CC[C@]3(C)[C@@H]1CC2 253615036 TYIHIKBNILWRFK-QLCYRNLMSA-N 378.556 6.421 0 50 GKAA O=C(CSc1ccccc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 649212 ABFBBRICTVDANN-UHFFFAOYSA-N 379.325 5.455 0 50 GKAA COc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4ccccc34)c2)cc1 1180235 XYIYWCJUELUVIQ-UHFFFAOYSA-N 396.446 5.353 0 50 GKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)c1 1182730 QHVXVCIRPOGPPW-ASJRZHAZSA-N 388.920 5.086 0 50 GKAA CCCOc1ccc(/C=C/C(=O)Nc2cc(C)c(Cl)cc2OC)cc1OC 1910550 LSYPHJWVPQBQGM-VQHVLOKHSA-N 389.879 5.106 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(Cl)cc1 2311836 MEPJCQOWCCADRL-IIBYNOLFSA-N 376.887 5.932 0 50 GKAA Cc1ccccc1C(=O)N[C@@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2688137 QIAFEACEVZOERP-OAHLLOKOSA-N 392.113 5.187 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1ccc(CSc2ccccc2)cc1 2838157 WJXJSQWHQYBTFD-UHFFFAOYSA-N 375.537 6.356 0 50 GKAA Cc1ccc(OCCCCOc2cccc3cccnc23)c(Br)c1 2994652 GNMSENGXSYWRLG-UHFFFAOYSA-N 386.289 5.544 0 50 GKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(C)cc4)=NN32)cc1 4311611 KLQZPKLIYCUYQS-ZCYQVOJMSA-N 384.479 5.636 0 50 GKAA CC[C@H]1CCc2c(sc3nc(C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1 6707714 RJFQVHLNFMREAV-NSHDSACASA-N 376.884 5.063 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN(C)Cc1cccc2ncccc12 11880057 PIMATXOOJKIHGB-UHFFFAOYSA-N 377.875 5.484 0 50 GKAA Cc1nn(-c2ccccc2F)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20615475 FHYOFDOSDLNLFG-UHFFFAOYSA-N 377.366 5.615 0 50 GKAA CCCCCCC(C)(C)c1ccc([C@@H]2C[C@@H](O)CC[C@H]2CCCO)c(O)c1 26177749 YNZFFALZMRAPHQ-KAGYGMCKSA-N 376.581 5.657 0 50 GKAA biogenic,in-vitro Cc1nc(-c2cc(Cl)cc(Cl)c2)cc(-c2cc(Cl)cc(Cl)c2)n1 139037492 XTGFEBOHSVVMNP-UHFFFAOYSA-N 384.093 6.733 0 50 GKAA Cc1cccc(-c2nc(-c3cccc(-c4noc(-c5cccc(C)c5)n4)c3)no2)c1 219037378 NXPSQCQOXXITDN-UHFFFAOYSA-N 394.434 5.737 0 50 GKAA CCCC[C@@H](NC(=O)N(C)Cc1ccc(Cl)cc1Cl)c1cccnc1 534643531 LXAGWIWNKQATNR-GOSISDBHSA-N 380.319 5.461 0 50 GKAA O=C(c1ccc(Br)cc1)N(Cc1ccccc1)Cc1ccccc1 752587 QGFITKYCMNUESD-UHFFFAOYSA-N 380.285 5.292 0 50 GKAA COc1cccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)c1 1184447 ZBUPMJTZEDYGES-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA Cc1c(NC(=O)c2ccc(F)cc2)cccc1-c1nc2cc(Cl)ccc2o1 1212568 GGQPQZGUSVZCMS-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1ccc(Cl)cc1 2056923 ZZYVCCCDKUBASY-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4cccc5ccccc45)c3)oc2c1 2765533 IZJZNQZLELNIET-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA CCCCc1cc(=O)oc2c(C)c(OCC(=O)Nc3c(C)cccc3C)ccc12 2840477 BORMGSVKHLYZPR-UHFFFAOYSA-N 393.483 5.078 0 50 GKAA Cc1ccccc1N[C@H](c1ccccc1F)P(=O)(OC(C)C)OC(C)C 2864900 NZRFSPNKJXIAHT-FQEVSTJZSA-N 379.412 6.288 0 50 GKAA COc1ccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1Cl 2989839 IZFNIAIJSLPHFR-QGOAFFKASA-N 398.289 6.181 0 50 GKAA Clc1cccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2c2ccccc2)c1 4118622 CIELYSQVXXJVBF-VWLOTQADSA-N 382.894 6.849 0 50 GKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC 4725702 YIIRNXFPKCFNHS-SFHVURJKSA-N 382.460 5.260 0 50 GKAA O=C(c1ccccc1)[C@@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)c1ccccc1 5126259 KIDVPEDAEIFUPE-QHCPKHFHSA-N 398.487 5.153 0 50 GKAA CC[C@H]1CCCCN1C(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC 5984886 WFUZFVWNQKIACU-HNNXBMFYSA-N 388.558 5.163 0 50 GKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2cccc(Cl)c2C)c1C 8571156 KWYWIIPILHWQAY-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA OCC1(Cc2ccccc2C(F)(F)F)CCN(C/C=C/c2ccccc2)CC1 11770229 PVHCKAJGOVDBNA-RMKNXTFCSA-N 389.461 5.036 0 50 GKAA Cc1nn(C)cc1-c1cc(C(F)(F)F)c2c(C3CC3)nn(-c3ccccc3)c2n1 13961090 BVDTUPXFMQMOBM-UHFFFAOYSA-N 397.404 5.026 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@H]2c2ccccc2Cl)c(OC)c1 64984899 OYBICJDOXBGTME-IBGZPJMESA-N 388.895 5.506 0 50 GKAA Cc1cc(O)ccc1NC(=O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 170636319 HKPRXVZWVSPALS-UHFFFAOYSA-N 387.357 5.764 0 50 GKAA COC(=O)c1c(NC(=O)CC(c2ccccc2)c2ccccc2)sc(C)c1C 670609 FJZWLLISCLGPGI-UHFFFAOYSA-N 393.508 5.312 0 50 GKAA O=C(CCc1ccccc1)Nc1nc(-c2ccc(Br)cc2)cs1 946956 VZTIAPFPCJTTEM-UHFFFAOYSA-N 387.302 5.144 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)cc1C 2330670 WXSORLNIVRFTND-UHFFFAOYSA-N 380.517 5.763 0 50 GKAA CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1cccc2ccccc12 2774599 DSHGLPSRHOVHTM-SFHVURJKSA-N 378.522 5.959 0 50 GKAA CSc1ccc(S(=O)(=O)Nc2ccccc2Sc2ccccc2)cc1 2869469 SGNDTRHPAVCUGP-UHFFFAOYSA-N 387.551 5.361 0 50 GKAA CC(C)Oc1ccccc1NC(=O)c1ccccc1SCc1ccc(F)cc1 2942556 JCAVNGVDZJMTRB-UHFFFAOYSA-N 395.499 6.158 0 50 GKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1 2990701 QQQFJZCAPVUTSL-FQEVSTJZSA-N 385.246 5.774 0 50 GKAA CC(C)c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4OC[C@@H]32)cc1 4343848 BMCOQLBJRKTNLQ-CPJSRVTESA-N 385.532 6.786 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCCC[C@H]1c1nccn1C 11819100 ORAIISYBKYHHSH-QFIPXVFZSA-N 386.499 5.264 0 50 GKAA COc1ccc2ccccc2c1CN(CCc1ccccc1)Cc1ccccc1 19634700 IEFDAFNVSOHURZ-UHFFFAOYSA-N 381.519 6.093 0 50 GKAA C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)N[C@H](c2ccccc2)c2ccc3[nH]cnc3c2)o1 252444475 KNSLOEKPQSXQAP-LPCOEXGXSA-N 397.478 5.198 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349897 SFRHQVIYMXPVMD-KTDNJTAZSA-N 386.664 7.677 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3cccs3)C2=C1O 409414181 QMFRKQAKZFATII-HXUWFJFHSA-N 391.496 5.133 0 50 GKAA CCOc1ccc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)c2ccccc12 1775970963 ARADOZQODKQDOV-UHFFFAOYSA-N 397.279 5.313 0 50 GKAA Cn1c(C(=O)O[C@@H]2c3ccccc3CCCCC2(F)F)ccc1-c1ccccc1 2325817724 PVTPIHHBCJERIY-JOCHJYFZSA-N 395.449 5.952 0 50 GKAA CCCC[C@@H](CC)CSc1nc2ccccc2c(=O)n1-c1cccc(OC)c1 2325867554 ZTZZBPIBOXAOKA-QGZVFWFLSA-N 396.556 5.703 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)c1ccccc1 626861 XHSKMMBVAUBKLY-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA O=c1c2c(-c3ccccc3)csc2ncn1Cc1ccc(Cl)cc1Cl 1778425 WFDJCQOCSWQSOZ-UHFFFAOYSA-N 387.291 5.480 0 50 GKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@H](CC)C3)cs1 2111466 WQBGNOYRSHZEKM-LBPRGKRZSA-N 391.558 5.316 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 2651237 RKHPPUAXPCLEMS-UHFFFAOYSA-N 380.753 5.575 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)sc2c1 2950674 MIRTXHUSZMFVJB-UHFFFAOYSA-N 391.748 5.811 0 50 GKAA C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@H]1CC[C@@H]2O 4521753 UYIFTLBWAOGQBI-LNUJRPSNSA-N 376.496 5.123 0 50 GKAA in-vitro S=C(Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)NC1CC1 5051518 FVTOYTVFTCJODW-UHFFFAOYSA-N 396.519 5.413 0 50 GKAA CC[C@H](C)N(C(=O)C(C)(C)C)c1ccc(N(C(=O)C(C)(C)C)[C@H](C)CC)cc1 6223986 PILYYPOOKHLGJD-HDICACEKSA-N 388.596 6.042 0 50 GKAA Cc1ccccc1-c1ccc(CN2CCC(CO)(C[C@@H]3CCCCO3)CC2)cc1 15063647 SRAKATREZQLTIV-DEOSSOPVSA-N 393.571 5.196 0 50 GKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(CC(C)(C)C)CC2)c1 15074296 ACHPHDTZJDCHGG-UHFFFAOYSA-N 380.532 5.059 0 50 GKAA O=C(Nc1ccccc1)Nc1nnc(CSCc2ccc(Cl)cc2)s1 17159490 BKHLZNGNGSZPBN-UHFFFAOYSA-N 390.921 5.269 0 50 GKAA O=c1c2c(oc3ccccc13)Oc1oc3ccccc3c(=O)c1C2c1ccccc1 227173296 FWJVQNPJRCTBPQ-UHFFFAOYSA-N 394.382 5.185 0 50 GKAA Cc1ccc(OC2CCN(C(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1 2325875897 FGTSZNZUFHZAIM-UHFFFAOYSA-N 377.509 5.407 0 50 GKAA O=C(Nc1ccccc1)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 837043 OHQKJBACPAUXFT-ZDUSSCGKSA-N 393.101 5.270 0 50 GKAA CC[C@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1 1160973 VVKQQMZGRPBCQH-KRWDZBQOSA-N 394.525 5.196 0 50 GKAA CO[C@@](F)(C(=O)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(F)(F)F 2192118 NCMJCEODLBBSIV-KRWDZBQOSA-N 396.446 5.480 0 50 GKAA Cc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1Cl 4542138 FHUQWGKTAUSUBG-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA Clc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@H]2CCCO2)s1 12581165 HJPXAPQFGYCZRA-LJQANCHMSA-N 397.028 5.037 0 50 GKAA O=C1/C(=C/c2ccccc2)[C@H](NC2CCCCC2)c2cc(Br)ccc21 138600977 JGWQWVVSCQBAFC-NNVROAHOSA-N 396.328 5.692 0 50 GKAA CCOc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccccc4[C@H]3C2)cc1 248382276 WJKXCLMSYAMXOX-VWNXMTODSA-N 388.442 5.467 0 50 GKAA O=C(NC[C@H]1CC[C@H](c2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866316 HFBPHKGKHAANHB-CJFIXGCPSA-N 382.935 5.469 0 50 GKAA C[C@@H](c1ccco1)N(C(=O)COc1ccc(Cl)c(Cl)c1)c1ccccn1 636500 LYAGAPVAVBYRTA-ZDUSSCGKSA-N 391.254 5.155 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccncc3)c2C(=O)OC(C)C)c(C)c1 651566 GUYLNYVBGZHNNR-UHFFFAOYSA-N 394.496 5.244 0 50 GKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccc(C(C)C)cc1 692607 WECGDYJEARKMQR-UHFFFAOYSA-N 399.494 5.679 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)N1c2ccccc2Sc2ccccc21 780067 ZNQYFBUFAHCDOO-UHFFFAOYSA-N 376.437 5.293 0 50 GKAA O=S(=O)(Nc1ccc(Oc2ccccc2Cl)cc1)c1ccccc1F 953496 XSWMYKWJFNOREW-UHFFFAOYSA-N 377.824 5.072 0 50 GKAA Cc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)cc1 1104448 COUXXLJGHBVABC-UHFFFAOYSA-N 396.537 5.501 0 50 GKAA O=C(NCc1ccccc1Cl)c1ccc(COc2ccccc2Cl)cc1 1142318 WKSOLZCGTGFAJT-UHFFFAOYSA-N 386.278 5.502 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 1158202 ZYGFTTANDXHDQF-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA Cc1ccc2nc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 1162025 QSASOMYEQDMWFO-SNVBAGLBSA-N 381.284 5.318 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1 1185366 XLVKTJYLKBNKHM-UHFFFAOYSA-N 380.658 6.468 0 50 GKAA O=C(CSc1ccc(Cl)cc1)N(Cc1ccccc1)Cc1ccccc1 1189657 ZHGNSQASVIVNFX-UHFFFAOYSA-N 381.928 5.661 0 50 GKAA CCCCOc1cccc(-c2cc(C(=O)n3nc(C)cc3C)c3ccccc3n2)c1 2103378 SPPXXWSAIIWDSK-UHFFFAOYSA-N 399.494 5.583 0 50 GKAA CC(=O)c1sc2nc3ccccc3n2c1C(=O)c1ccc(C(C)(C)C)cc1 5351042 LIKUQELMCAXCRZ-UHFFFAOYSA-N 376.481 5.280 0 50 GKAA Cc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccc(C)cc2)cc1 12194533 PYSRIEIFSXOLOL-ISKFKSNPSA-N 388.898 6.199 0 50 GKAA CC[C@H](C)c1ccc(S(=O)(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)cc1 13330033 JXPSJRYKMPYKGT-STQMWFEESA-N 386.344 5.546 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccccc1 15769929 BGNAHOLCDGYRKF-UHFFFAOYSA-N 380.467 5.474 0 50 GKAA Sc1nnc(CSCc2ccccc2)n1-c1cc(Cl)ccc1Cl 17078050 CXIYHLHDRFGDKQ-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA C[Si](C)(C)CCOCn1c(C=O)cc(Br)c1-c1ccccc1 198487512 MODBBDGCMGORRW-UHFFFAOYSA-N 380.358 5.042 0 50 GKAA CCn1cc(CCOc2cc3ccccc3cc2C(=O)Nc2ccccc2C)cn1 253429533 NORYCPMSSJHIGB-UHFFFAOYSA-N 399.494 5.238 0 50 GKAA CCOc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)cc1C(C)(C)C 2325871257 DWFOLWWAVKUVLB-UHFFFAOYSA-N 381.925 5.145 0 50 GKAA COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1 591057 DCRZYADKQRHHSF-UHFFFAOYSA-N 395.430 5.188 0 50 GKAA O=C1[C@@H](c2c[nH]c3ccccc23)CC(c2ccccc2)=NN1Cc1ccccc1 754323 ONGJDKFPARZJFE-OAQYLSRUSA-N 379.463 5.088 0 50 GKAA CC(C)Oc1cccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)c1 1073911 QJTWNVQNEYDUDF-UHFFFAOYSA-N 386.451 5.212 0 50 GKAA O=C(Nc1ccc(N2CCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl 1078793 KUQBNSXQKAFCBG-UHFFFAOYSA-N 391.323 6.061 0 50 GKAA O=C1C[C@H](c2cccc(Cl)c2)c2cc(Br)c3ccccc3c2N1 1082726 KMWHCCQMJLTFDW-OAHLLOKOSA-N 386.676 5.730 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1nc2ccc(Br)cc2s1 1217537 NYQVATVJHFBCOA-UHFFFAOYSA-N 382.670 5.356 0 50 GKAA O=c1c2c3c(sc2ncn1Cc1c(Cl)ccc(Cl)c1Cl)CCCC3 1915520 FBHMBHRUWHHJKL-UHFFFAOYSA-N 399.730 5.345 0 50 GKAA Cc1ccc(OCCCOc2ccc3oc(-c4ccco4)cc(=O)c3c2)cc1 1978224 ZQRMVXKINNKBJD-UHFFFAOYSA-N 376.408 5.209 0 50 GKAA CCCSc1nnc2c(n1)O[C@@H](c1cccc(Cl)c1)Nc1ccccc1-2 2187844 CSZROCMTBLSHSA-KRWDZBQOSA-N 384.892 5.197 0 50 GKAA CCOc1cc(C(=O)Nc2ccc(CC)cc2)ccc1OCc1ccccc1 2836814 XKZROZCYXUMZLU-UHFFFAOYSA-N 375.468 5.479 0 50 GKAA C[C@H]1CCc2c(C(=O)Nc3ncc(Cc4ccc(F)cc4)s3)csc2C1 2859494 DCOGVUSQJBVDPD-LBPRGKRZSA-N 386.517 5.312 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1 2937517 OZGLCMCATVJTBJ-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)c1ccc(Cl)c(Cl)c1 2986844 RDTWYJPPUZPAPB-UHFFFAOYSA-N 399.273 5.629 0 50 GKAA O=C(/C=C/c1ccccc1)n1c(SC/C=C/c2ccccc2)nc2ccccc21 4813198 UGBJFXIWJPMXCH-CFYUHYMKSA-N 396.515 6.195 0 50 GKAA CC1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Br)cc3)=NN21 5499961 ZCYRAOLSRQCVRN-INIZCTEOSA-N 391.696 5.382 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)cc1 20604219 LVHJETAUPQKIAH-UHFFFAOYSA-N 375.444 5.202 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@H]1c1ccccc1Cl 35561769 ISTHXDQAUNARAS-SFHVURJKSA-N 386.879 5.260 0 50 GKAA CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 118916093 VWKJCCARGYKAHQ-ZCLXWSKNSA-N 382.592 5.690 0 50 GKAA O=C(Nc1cccc(Oc2ccccc2)c1)N1CCO[C@@H](c2ccccc2F)C1 170620692 BFYDAVZEPOVOJG-JOCHJYFZSA-N 392.430 5.223 0 50 GKAA FC(F)(F)c1cccc(-c2ccc(CN[C@@H]3CCO[C@@]4(CCSC4)C3)o2)c1 180962424 OMNQRHHYCDRHTL-APWZRJJASA-N 397.462 5.110 0 50 GKAA Cc1ccccc1C[C@@H](CO)CN[C@@H](Cc1ccccc1Cl)c1ccoc1C 2325841597 AURKFUBTAQEPPL-DVECYGJZSA-N 397.946 5.274 0 50 GKAA Cc1c(OCc2ccc(C(=O)O)cc2)ccc2c(-c3ccccc3)cc(=O)oc12 622162 RJHRYKLWXYURLL-UHFFFAOYSA-N 386.403 5.046 0 50 GKAA biogenic Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)c3ccccc3)ccc12 634068 DJVSAUGXMAAMLE-UHFFFAOYSA-N 398.458 5.262 0 50 GKAA biogenic Cc1cc(Cl)ccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 1169117 IYNGSTLTWJRYPV-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Br 1197558 SBHVCXKBFFQPAP-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)[C@H](C(=O)O)C1 2743941 KMYUZYSMWREZBT-QZTJIDSGSA-N 398.528 5.121 0 50 GKAA CCOc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1OC(F)F 2798265 DHDZKGSCEZBJCO-UHFFFAOYSA-N 376.186 5.246 0 50 GKAA O=C(NCc1ccccc1F)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867646 MGTUFWHMPAIUSI-UHFFFAOYSA-N 391.833 5.019 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2F)cc1OC 5073964 XFOXREVTSKXOPJ-NRFANRHFSA-N 394.421 5.338 0 50 GKAA CC(C)C[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 5908262 HEJHROXTSAOEQC-AZUAARDMSA-N 375.299 5.909 0 50 GKAA COc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc(SC)cc1)C2 12213430 STAABBJBMFASTJ-UHFFFAOYSA-N 397.565 5.540 0 50 GKAA O=C(c1ccc2sccc2c1)N1CCC[C@H]1c1nc2cc(Cl)ccc2[nH]1 91769234 HRKHKNLJSQTFQE-KRWDZBQOSA-N 381.888 5.408 0 50 GKAA Cc1nnc(-c2ccccc2C(=O)N[C@H]2C[C@@H]3CCC(C)(C)c4cccc2c43)o1 332834498 VWZBUIRECZGZOT-YWZLYKJASA-N 387.483 5.075 0 50 GKAA Cc1cccnc1Oc1ccc(C(=O)Nc2ccc3oc(C(C)C)nc3c2)cc1 1875289160 VRVBOSPYSWEPAV-UHFFFAOYSA-N 387.439 5.699 0 50 GKAA CC(C)[C@@H](NC(=O)N(C)Cc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 1875305908 MDNMCNCVNZSLQX-GOSISDBHSA-N 398.856 5.898 0 50 GKAA CC(C)n1cc2cc(NC(=O)[C@H](C)Oc3ccc(-c4ccccc4)cc3)ccc2n1 1875317701 IRQZJXUIHZWBKA-SFHVURJKSA-N 399.494 5.690 0 50 GKAA Cc1nn(C(=O)c2cccs2)c(C)c1Sc1ccc(Br)cc1 624214 NYBVYECTYZMDMS-UHFFFAOYSA-N 393.331 5.164 0 50 GKAA O=C(COc1ccccc1Cl)Nc1cccc(Cl)c1N1CCCCC1 1065315 CQHDBEGLPRCLIR-UHFFFAOYSA-N 379.287 5.001 0 50 GKAA O=c1oc2ccccc2cc1-c1csc(Nc2ccccc2Br)n1 1201834 DNKCVTNIGCKLPL-UHFFFAOYSA-N 399.269 5.423 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C=C/c1ccc(C)cc1 1937460 RTXDKBJBVFFAOT-BUHFOSPRSA-N 391.492 5.552 0 50 GKAA COc1ccc(-c2cc(=O)oc3c(C)c(OC/C=C/c4ccccc4)ccc23)cc1 2106985 MFHYPVRBQHGFGH-RMKNXTFCSA-N 398.458 5.869 0 50 GKAA biogenic Cc1ccccc1-c1cc(C(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1 2867670 BSMIMDABUFQVKD-UHFFFAOYSA-N 399.519 5.798 0 50 GKAA aggregator COc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 3002375 FPDBEQLUZBQJRJ-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA CCOc1ccc([C@H](Nc2ccc(C)cc2)[P@]2(=O)OCC[C@H](C)O2)cc1 3877404 LYMPIGUWBRSNLO-FTVBGQFJSA-N 375.405 5.523 0 50 GKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1 4091281 QWLNTRSQVQSGSY-CQSZACIVSA-N 384.545 5.330 0 50 GKAA O=C1OC(c2ccccc2)=N/C1=C\c1cc(Cl)ccc1OCc1ccccc1 4701969 KWYDUFSSJPKNOS-ZHZULCJRSA-N 389.838 5.264 0 50 GKAA CCCCCCc1cc(Cl)c(O)c(C(=O)c2cc(Cl)c(Cl)[nH]2)c1O 13310842 VPAMZQVPJOAFJG-UHFFFAOYSA-N 390.694 5.740 0 50 GKAA in-vitro Cc1ccc(NC(=O)c2cc(-c3ccco3)nc3onc(-c4ccccc4)c23)nc1 13641191 KZTRMPYMNBHSAW-UHFFFAOYSA-N 396.406 5.106 0 50 GKAA FC(F)(F)c1ccccc1CN1CCN(Cc2ccc3ccccc3c2)CC1 19841204 YPJNEHHSURJROB-UHFFFAOYSA-N 384.445 5.176 0 50 GKAA O=C(CNCc1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21 55111482 SYFJSJZFNCQBDL-UHFFFAOYSA-N 380.900 5.259 0 50 GKAA biogenic CC(C)C[C@H](NC(=O)N(Cc1ccccn1)C1CCCCC1)c1cccnc1 534589133 RIHYCCNPEDWZQX-QFIPXVFZSA-N 380.536 5.108 0 50 GKAA CC1(C)C2CCC1(Cn1ccc3ccn(Cc4ccccc4F)c3c1=O)CC2 1875357501 JRYPOIQLFIQVNV-UHFFFAOYSA-N 378.491 5.207 0 50 GKAA COc1ccccc1NC(=O)Cn1cc(C(=O)C2CCCCC2)c2ccccc21 1064505 SQFZFBDMLTVCQI-UHFFFAOYSA-N 390.483 5.052 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)c1 1143317 ZNXHQAHIHJTJLI-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c(C)c1 1167856 MWIGZNPADPDIRB-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA O=C(NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1cccs1 1186174 GJHBJRSOYPTERV-UHFFFAOYSA-N 388.901 5.321 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c1 1505411 NZFHSRYDKUIRLW-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA O=C(Nc1cc(Cl)cc(Cl)c1)c1sc2cccc(Cl)c2c1Cl 2088906 KUIYKPOVMXFXHC-UHFFFAOYSA-N 391.106 6.767 0 50 GKAA Cc1ccc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1Cl 2485732 UHDOKQRRBNOVNX-UHFFFAOYSA-N 376.912 7.183 0 50 GKAA Cc1sc(NC(=O)c2cccc(F)c2)nc1-c1ccc(Cl)cc1Cl 2982041 IQQBCHUAVRIGGR-UHFFFAOYSA-N 381.259 5.817 0 50 GKAA CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C 4215835 RFWTZQAOOLFXAY-BZDYCCQFSA-N 384.560 6.131 0 50 GKAA in-man CC[C@@H](C)c1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)cc1 6953357 BEVLOSIZMHUTQF-CHWSQXEVSA-N 381.372 6.555 0 50 GKAA Cc1cc(Cl)ccc1NC(=S)NCCC(c1ccccc1)c1ccccc1 8689993 QYPFEEGOPZCOIC-UHFFFAOYSA-N 394.971 6.157 0 50 GKAA aggregator O=C([C@H]1CC=CCC1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1 11873623 PYAODQKUQVWJMZ-NRFANRHFSA-N 398.506 5.096 0 50 GKAA CC[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)cc1 13330167 SWFVRXVEOLJFMB-CQSZACIVSA-N 378.708 5.076 0 50 GKAA CCCCCn1c(C(=O)c2cccc3ccccc23)ccc1-c1cccc(F)c1 71789390 XQUANBUHYCRKEK-UHFFFAOYSA-N 385.482 6.869 0 50 GKAA in-vitro O=C(Nc1cc(F)ccc1Oc1ccccc1)c1csc([C@H]2CCCO2)n1 129637019 WHLUNVKRMCVMRJ-GOSISDBHSA-N 384.432 5.178 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(OC)nc1 169745899 AQCIPEPGPSRRJQ-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA CN(C(=O)c1ccc(NC(=O)C2C(C)(C)C2(C)C)cc1Cl)c1ccccc1 230510779 BYVVACLYSQZONR-UHFFFAOYSA-N 384.907 5.237 0 50 GKAA S=C(Nc1ccccc1)N1N=C(c2cccc(Cl)c2)C[C@H]1c1ccccc1 253428982 RRARQQNOXLCNCX-NRFANRHFSA-N 391.927 5.888 0 50 GKAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)cn1 253534552 VWKJCCARGYKAHQ-NRSTUNFKSA-N 382.592 5.690 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](OC(=O)c5ccco5)CC[C@]43C)[C@@H]1CCC2=O 257349028 KYSVLWJXZYLYCR-AOMLDWFSSA-N 384.516 5.417 0 50 GKAA COc1ccccc1C1(O)[C@H](C)[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@H]1C 824810206 TXRUHFDOQBKINN-PIYXRGFCSA-N 387.523 5.241 0 50 GKAA c1ccc2c(c1)C[C@@H]1OC(C3(C4=N[C@@H]5c6ccccc6C[C@@H]5O4)CCCCC3)=N[C@H]21 1857775514 RPTWHOHESXOONM-MYDTUXCISA-N 398.506 5.126 0 50 GKAA O=C(Nc1nc(-c2c(F)cccc2F)cs1)c1cccc(Br)c1 1875303944 SUVNOLRXUKCJKI-UHFFFAOYSA-N 395.228 5.103 0 50 GKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccc(F)cc3)cc12 623936 XGRJDSYZWLIPHB-UHFFFAOYSA-N 393.208 5.008 0 50 GKAA biogenic CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4F)nc3c2)cc1 1194092 FHOKLDGLVXEVPM-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA Cc1cc(OCc2cccc(C(F)(F)F)c2)c2c3c(c(=O)oc2c1)CCCC3 1902795 ISRIJVAJJCGRRS-UHFFFAOYSA-N 388.385 5.578 0 50 GKAA Nc1c(-c2ccccc2)cnc2c(-c3ccccc3)c(COc3ccccc3)nn12 2881973 AFKHABGDESMZRJ-UHFFFAOYSA-N 392.462 5.225 0 50 GKAA CCC[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(OC)c(OC)c3)=NN21 5591428 IDZWPEFKFRCPQU-LAUBAEHRSA-N 386.879 5.027 0 50 GKAA O=C(O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12 6745293 GSBAVONRPNJJOH-NSHDSACASA-N 375.852 5.547 0 50 GKAA in-vivo CC(C)c1csc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)n1 12195574 IILNVTLCZBSFEO-INIZCTEOSA-N 389.540 5.037 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 13381998 HSUBMQNOTXTJKH-IFMALSPDSA-N 378.834 5.721 0 50 GKAA Fc1ccc(-n2ncc3c(C(F)F)cc(C45CC6CC(CC(C6)C4)C5)nc32)cc1 20604210 NWJYWYLEYQXJLD-UHFFFAOYSA-N 397.444 5.965 0 50 GKAA CCc1ncc(-c2c(-c3ccccc3)ncn2[C@@H](C)CCCC(C)(C)O)cn1 65535343 VPCWJAJWFSASNH-KRWDZBQOSA-N 378.520 5.072 0 50 GKAA CCCC[C@H](CC)COB(OC[C@H](CC)CCCC)OC[C@H](CC)CCCC 169808262 DLVYHYUFIXLWKV-SMIHKQSGSA-N 398.481 7.670 0 50 GKAA O=c1n(Cc2ccc(C3CCCCC3)cc2)c2ccccc2n1-c1ccccn1 2325863364 GMGWIYSLFQUWKS-UHFFFAOYSA-N 383.495 5.283 0 50 GKAA O=C(Nc1ccccc1OC(F)F)c1cccc2c(Br)cccc12 1113030 NMCWVHMMLVAFCH-UHFFFAOYSA-N 392.199 5.456 0 50 GKAA COc1ccccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1 1144439 BMHSHMGQOAJQOS-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA OCc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1 1145724 LCKYDZRETGCGLG-UHFFFAOYSA-N 396.495 5.481 0 50 GKAA O=C(Nc1ccccc1)c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1 1219122 DVEJUFQCECJTJY-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA c1ccc(COc2ccc(CNC(c3ccccc3)c3ccccc3)cc2)cc1 2177937 QUFUABQHBYFNQH-UHFFFAOYSA-N 379.503 6.145 0 50 GKAA COC(=O)c1cc(-c2ccc(C(C)(C)C)cc2)nc2ccc(Br)cc12 2760394 MULPOSBJTMRHGX-UHFFFAOYSA-N 398.300 5.748 0 50 GKAA O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1cccs1 2980131 SSVOVHCTNIDTQV-UHFFFAOYSA-N 391.279 5.560 0 50 GKAA CCOc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)c2ccccc12 5061291 SYPGNIGWZNGQDX-UHFFFAOYSA-N 376.481 5.082 0 50 GKAA CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1 5314255 GQBHYWDCHSZDQU-UHFFFAOYSA-N 393.659 8.858 0 50 GKAA in-vitro Cc1ccccc1-c1cc(C(=O)NC2CCCCCC2)c2cccc(Cl)c2n1 6789861 WSQHTUCVUUJUKL-UHFFFAOYSA-N 392.930 6.316 0 50 GKAA Cc1ncsc1CCOc1cccc(CN(C(=O)C2CCCCC2)C2CC2)c1 12041447 OSNMKZCWKUVUBA-UHFFFAOYSA-N 398.572 5.144 0 50 GKAA COc1ccc(-c2nc(CN3CCCC[C@@H]3c3cccnc3)c(C)o2)cc1C 12297747 QXWKQSLUKJXAQU-OAQYLSRUSA-N 377.488 5.089 0 50 GKAA Cc1nnc(S[C@H](C(=O)c2c(C)[nH]c3ccccc23)c2ccccc2)s1 13535654 RGBOLPRIYVVLJQ-IBGZPJMESA-N 379.510 5.353 0 50 GKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3c(Cl)cccc3Cl)sc21 20616634 JNQLEYHTEMREQK-UHFFFAOYSA-N 394.205 5.213 0 50 GKAA c1ccc(CCCn2ccnc2CN[C@@H]2CC3(CCC3)Oc3ccccc32)cc1 164346047 XAAZFXYXNGMBEU-JOCHJYFZSA-N 387.527 5.052 0 50 GKAA Clc1ccc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)cc1 253405200 ICWFQJZSFUDVOC-UHFFFAOYSA-N 387.874 5.101 0 50 GKAA Cc1ccc(Oc2ccccc2CN[C@@H]2CCSc3c(F)cccc32)cc1 1776004954 UDLJGFFSXGWMKG-OAQYLSRUSA-N 379.500 6.253 0 50 GKAA Cc1ccc(C)c(-c2nc(NC(=S)NC(=O)c3ccccc3C)sc2C)c1 655247 SCLLPCYOOPESGV-UHFFFAOYSA-N 395.553 5.171 0 50 GKAA C[C@H]1C[C@@H](N(C(=O)c2ccccc2Cl)c2ccccc2)c2ccccc2N1 1795148 YVVXFSUFBIJTJU-KSFYIVLOSA-N 376.887 5.932 0 50 GKAA Cc1cc(OCc2ccc(Cl)cc2Cl)c2c3c(c(=O)oc2c1)CCCC3 1808402 RARAGNDEBXRJBY-UHFFFAOYSA-N 389.278 5.866 0 50 GKAA Cc1ccc(-[n+]2c(-c3ccc(-c4ccccc4)cc3)cn3c2CCCCC3)cc1 2385243 NHHMTWXADGIWBP-UHFFFAOYSA-N 379.527 6.134 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccc(Cl)cc2)C1 2558442 PGDACKXOKLZAAW-LBPRGKRZSA-N 376.953 5.777 0 50 GKAA CC(C)(C)C1CCC(OC(=O)c2ccc(COc3ccccc3Cl)o2)CC1 2750412 DCZVRGQHRXYGLK-UHFFFAOYSA-N 390.907 6.274 0 50 GKAA CCOc1ccc(Nc2nc(-c3sc(NC(=O)CC)nc3C)cs2)cc1 2878837 VYXJIBAEDVOXLT-UHFFFAOYSA-N 388.518 5.066 0 50 GKAA CCCCCCC1CCC(C(=O)OC23CCC(c4ccccc4)(CC2)CC3)CC1 2898473 VLIRLFNGKHEZSJ-UHFFFAOYSA-N 396.615 7.351 0 50 GKAA O=C(CSc1nnc(-c2ccccc2Cl)o1)c1ccc2c(c1)CCCC2 4841213 LJKMMALWUYHYQC-UHFFFAOYSA-N 384.888 5.244 0 50 GKAA Cc1ccc(OCc2nnc(NC(=O)Nc3cccc(Cl)c3)s2)cc1C 9170075 PKUMGHOUAGUDQS-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA COC(=O)[C@H](C)Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 953515 IKHCYIRBISLOIB-INIZCTEOSA-N 383.488 5.126 0 50 GKAA Cc1ccccc1Cn1cc(NC(=O)[C@@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cn1 2763593 ZEPXTBQRNBEYFR-XZOQPEGZSA-N 387.527 5.280 0 50 GKAA Cc1cc(C)cc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2C)c1 2856757 DXWVGNTVGXINPC-UHFFFAOYSA-N 384.479 6.289 0 50 GKAA CCOc1cc(CNCc2ccncc2)ccc1OCc1ccccc1Cl 4413584 YHCJVAFTIWMAPJ-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA O=C(O)C[C@H](NC(=O)c1sc2ccccc2c1Cl)c1cccc(Cl)c1 4686718 NAPIXIIIRNHHKB-ZDUSSCGKSA-N 394.279 5.154 0 50 GKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCC4)c3C)C2)cc1 4911298 OSLDJUQZPNPLSC-GOSISDBHSA-N 379.500 5.288 0 50 GKAA CC(C)c1ccc(C2=CC3=C(c4ccc(Cl)cc4Cl)CC(=O)NC3=N2)cc1 5498586 KQGQFIWTIFFRFI-UHFFFAOYSA-N 397.305 5.844 0 50 GKAA Cc1nc(-c2ccccc2)sc1C(=O)CSc1ccc(Cl)cc1Cl 6187347 NBKUDKWGOGDQQP-UHFFFAOYSA-N 394.348 6.400 0 50 GKAA Cc1n[nH]c(C)c1CN(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 11839473 MFVYFUGVPFPAOW-UHFFFAOYSA-N 391.563 5.107 0 50 GKAA COc1ccc(-c2nc(CN(C)[C@H](C)c3nc(C)cs3)c(C)o2)c(C)c1C 12710466 YOVNWSJLJVZYRG-OAHLLOKOSA-N 385.533 5.233 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3sc(-c4cccnc4)nc3C)n2)cc1 20607107 JRKZGRVVJMSSBD-UHFFFAOYSA-N 392.509 5.198 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1 38190213 RVYRVPOBLIJZMR-VIDNYMPJSA-N 394.603 6.207 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccc(F)cc1)C1c2ccccc2Sc2ccccc21 100833010 PYEVAXSVSVWERE-OAQYLSRUSA-N 376.452 5.510 0 50 GKAA Cc1ccccc1-c1noc(-c2cccc(-c3nc(-c4ccccc4C)no3)c2)n1 219040362 UYAOCZOXQBLOKF-UHFFFAOYSA-N 394.434 5.737 0 50 GKAA C[C@@H](c1ccc2c(c1)OCCO2)n1ccnc1-c1ccc(CC(F)(F)F)cc1 1857676605 VKDMHYAMCNDOPN-AWEZNQCLSA-N 388.389 5.035 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(F)cc1 753340 JQYREBXPZWEONB-VGSWGCGISA-N 390.458 5.183 0 50 GKAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)C1 1460258 RBXYFJRGBCZTCA-HUUCEWRRSA-N 379.891 5.068 0 50 GKAA Brc1ccc(-c2noc(-c3ccc(-c4ccccc4)cc3)n2)cc1 2325841 KKZMZRWSMQQUOR-UHFFFAOYSA-N 377.241 5.833 0 50 GKAA CN(C(=O)c1cccc(COc2ccccc2Br)c1)c1ccccc1 2750199 YGQCXKCWZSGPEX-UHFFFAOYSA-N 396.284 5.305 0 50 GKAA CCCCCOc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)n[nH]2)cc1 4517589 HHEKINVOCSMFSM-UHFFFAOYSA-N 383.879 5.551 0 50 GKAA Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(Br)o4)c3)[nH]c2c1 8558701 CLLSKQQUJUEZSX-UHFFFAOYSA-N 396.244 5.146 0 50 GKAA Cc1ccc2c(c1)CN(Cc1c(C)nc3sccn13)C[C@@H](c1ccsc1)O2 15000643 LBPBWCKXRBAMRM-FQEVSTJZSA-N 395.553 5.210 0 50 GKAA c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)cc1 36352116 NJHHGLDTMGJTMC-RSXGOPAZSA-N 376.459 6.082 0 50 GKAA Cc1nccn1CCCn1cnc(-c2ccccc2)c1-c1cccc2cnccc12 65503392 UIWLFEDACDAQJO-UHFFFAOYSA-N 393.494 5.361 0 50 GKAA FC(F)(F)c1ccc(Nc2nc(-c3ccc(Cl)cc3)c3ccccc3n2)cc1 170612413 OELTXPKZBAJGRY-UHFFFAOYSA-N 399.803 6.713 0 50 GKAA Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc(C)c1Cl 1218699 QMKVGQLTKORVLM-UHFFFAOYSA-N 392.204 5.647 0 50 GKAA CCCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 2869666 FIOBOUOEJNBRSW-UHFFFAOYSA-N 386.451 5.926 0 50 GKAA O=c1cc(-c2ccccc2)c2ccc(OCc3ccc(F)cc3Cl)cc2o1 2882772 GNSDVQDXDOERIR-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA Cc1ccc(OCCNC(=O)c2ccccc2SCc2ccccc2)cc1C 3002812 VPIOHQWJRLXXKC-UHFFFAOYSA-N 391.536 5.405 0 50 GKAA Clc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 4309656 KRSSOOBCZGVTKZ-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA COc1ccc(C2=NN(c3cccc(F)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 4612878 MNUAPQRCXNXUTB-HSZRJFAPSA-N 376.431 5.199 0 50 GKAA CN(C)c1ccc([C@H](CC(=O)c2ccc(Cl)cc2)[C@H]2CCCCC2=O)cc1 4755562 VNMIXYQKYVEQLC-RTWAWAEBSA-N 383.919 5.522 0 50 GKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 7072919 CTMKLIGNXKFLID-GFCCVEGCSA-N 385.813 5.890 0 50 GKAA CC(C)Oc1ccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1 8086357 RILZUQIXVWEFAB-UHFFFAOYSA-N 380.513 5.103 0 50 GKAA C[C@@H](c1ccccc1)c1cc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)on1 12209887 UVGVMXLYLNVJNI-SFHVURJKSA-N 384.479 5.027 0 50 GKAA Fc1ccc(-c2cc(-c3ccc(F)cc3)pc(-c3ccc(F)cc3)c2)cc1 71784997 NBSAGIASDUYNCD-UHFFFAOYSA-N 378.333 7.685 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C)[C@@](C)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 169615666 CYQDBDOFCYSROZ-RQHCHKDDSA-N 386.576 5.722 0 50 GKAA CC(C)CCC[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 256112346 UIMGHSAOLFTOBF-RACBGXLOSA-N 386.664 7.389 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257348386 FFLCKIGPXUHXHP-JJNAEWCJSA-N 398.675 7.843 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C)c(C)c1 715492878 PJEJUKDOTQEELI-UHFFFAOYSA-N 395.219 6.360 0 50 GKAA CCc1ccc(-n2c(N)c(C(=O)Nc3cc(C)ccc3C)sc2=S)cc1 1775977762 WMRUURJJGLCZQX-UHFFFAOYSA-N 383.542 5.282 0 50 GKAA O=C(COc1nc2ccccc2s1)N1c2ccccc2Sc2ccccc21 835935 GHZWZUWOWRAETO-UHFFFAOYSA-N 390.489 5.505 0 50 GKAA CCOc1ccccc1Nc1nc(-c2ccccc2Cl)nc2ccccc12 1770450 ABJLQIHSSRVULX-UHFFFAOYSA-N 375.859 6.093 0 50 GKAA Cc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccnc2)cc1 2865778 HBYIPRNHSRLSPW-RMKNXTFCSA-N 384.508 5.443 0 50 GKAA FC(F)(F)c1cccc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)c1 2898129 GLCBPZOMMPSPLO-UHFFFAOYSA-N 396.437 7.240 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2cccc3ccccc23)c2ccccc2)cc1 2987814 SUUCZDXLOJJJOK-HKOYGPOVSA-N 379.459 6.028 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc(OCc4ccccc4F)ccc23)cc1 4747356 IWDJGAHUSHPNIW-UHFFFAOYSA-N 376.383 5.187 0 50 GKAA biogenic Fc1ccc(C2=NN3[C@H](c4ccccc4Cl)Oc4ccccc4[C@H]3C2)cc1 4954234 IARWOUGKXQDMNM-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA CCN(CC)c1ccc2c(c1)Oc1cc(C)cc(C)c1[C@]21OC(=O)c2ccccc21 5316462 XUFBVJQHCCCPNM-AREMUKBSSA-N 399.490 5.718 0 50 GKAA in-vitro COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1cccs1)CC2 19732610 ZQAJHSHGWFMOBD-JOCHJYFZSA-N 399.943 5.566 0 50 GKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c12 20615606 JDJSWBKHNSCJIU-UHFFFAOYSA-N 389.327 5.693 0 50 GKAA Fc1ccc([C@@H]2c3ccccc3O[C@]3(c4cccs4)[C@H]2C3(Cl)Cl)cc1 230024192 PALWPSFPQWNCGL-CEXWTWQISA-N 391.294 6.111 0 50 GKAA Cc1cccc(-c2nc3cc(C)ccc3cc2CNCc2ccc3c(c2)OCO3)c1 299787974 UIYIPUJPQCVQRQ-UHFFFAOYSA-N 396.490 5.537 0 50 GKAA O=C(CCc1ccccc1)[C@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 1506420147 VZILPRFRKJWORC-QFIPXVFZSA-N 387.479 5.001 0 50 GKAA C[C@H](NC(=O)c1ccc2ncsc2c1)c1cccc(OCc2ccccc2)c1 1875324624 GBMBTAZWKWOVLA-INIZCTEOSA-N 388.492 5.366 0 50 GKAA O=C(Nc1ccc(Br)cc1Br)c1ccc(Cl)cc1 627143 GXQZLBWRBXCUTM-UHFFFAOYSA-N 389.474 5.117 0 50 GKAA CC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3cc(C)ccc3C)cc12 645703 OEAWMUJCFIKLHI-UHFFFAOYSA-N 391.876 5.015 0 50 GKAA O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccc(-c2ccccc2)cc1 779047 RAJQCZYPRPNCOB-UHFFFAOYSA-N 398.487 5.920 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)c1ccc2ccccc2c1 830094 SCTBHBFDCHAQBR-UHFFFAOYSA-N 379.419 5.604 0 50 GKAA O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccc(Br)cc12 999570 WFZKVEGQXDACGM-UHFFFAOYSA-N 397.055 5.669 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1 2571121 WCPMDFWXUJATQO-UHFFFAOYSA-N 377.391 5.531 0 50 GKAA CC(=O)c1ccc(COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 2862739 DNMJLKNYMDHVEZ-UHFFFAOYSA-N 395.458 5.770 0 50 GKAA CC1(C)Oc2ccc(Br)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 4309637 ICFNXJLZRMYOMN-INIZCTEOSA-N 391.696 5.382 0 50 GKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)C1 4651950 IAJMHXAPLGFHOT-ZWKOTPCHSA-N 398.528 5.121 0 50 GKAA COc1ccccc1CN1CCOc2c(cc(-c3ccc(C)s3)cc2OC)C1 15067363 MSFGSTUECBZPPM-UHFFFAOYSA-N 395.524 5.135 0 50 GKAA Cc1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl 17081383 NSMVXWYFJOBYRO-UHFFFAOYSA-N 397.828 5.021 0 50 GKAA CCCCn1ccnc1[C@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1 95531073 UAXNPTSNOBNSKU-SFHVURJKSA-N 379.504 5.066 0 50 GKAA CC(C)[Si](C(C)C)(C(C)C)n1cc(Br)c(Br)c1 195978806 NQHDLISQTHAFET-UHFFFAOYSA-N 381.228 6.037 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC=C2I 254498836 GRWGYUOEHBHMFM-UEFGCPDKSA-N 384.345 6.348 0 50 GKAA O=C(Nc1ccc(Cl)cc1)C1(c2ncc(C(F)(F)F)cc2Cl)CC1 263640051 VACXFAUCBZMDIE-UHFFFAOYSA-N 375.177 5.078 0 50 GKAA Cc1nc(COc2ccccc2)sc1C(=O)N1CCC12CCC(C)(C)CC2 2325828607 MJNZULODWYBUMX-UHFFFAOYSA-N 384.545 5.215 0 50 GKAA Nc1nc2ccccc2nc1NCc1cccc(Oc2cccc3ccccc23)c1 2325852964 ZUOJKBUDDLQZIH-UHFFFAOYSA-N 392.462 5.770 0 50 GKAA CCN(C(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1C(F)(F)F 1753529 UFHWZLVPMDTZLX-UHFFFAOYSA-N 376.300 5.783 0 50 GKAA CC(C(=O)Nc1ccc(CN2CCCCC2)cc1)(c1ccccc1)c1ccccc1 2840958 NVCLJBNICLDDBM-UHFFFAOYSA-N 398.550 5.617 0 50 GKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)COc4ccccc4C)cc3)o2)cc1 2879827 LSKRDAOGCUXOKC-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA COc1ccccc1-c1cc(C(=O)NCCC2=CCCCC2)c2ccccc2n1 5048895 GMSVLIOPWBSTQC-UHFFFAOYSA-N 386.495 5.531 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3CCCC3)c3ccc(Cl)c(C)c3n2)cc1 6489950 IPGIVZHNNSXEPF-UHFFFAOYSA-N 378.903 5.662 0 50 GKAA Cc1c(Cl)c(Br)cc2c(C(=O)O)cc(-c3ccccc3)nc12 8548687 IFECUCRWOSPRGT-UHFFFAOYSA-N 376.637 5.324 0 50 GKAA CC(=O)c1cc(CN2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)cs1 12228228 ABRWXEOFKBRZFP-MRXNPFEDSA-N 395.446 5.064 0 50 GKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(F)c(Cl)c2)c1C 13331422 JCVSQORBTVDOPG-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(Cc4ccccc4)CC3)ccc21 19805707 ZIKJLFILVMIKRK-UHFFFAOYSA-N 383.539 5.132 0 50 GKAA O=C(N[C@H]1CCC[C@@H](c2cccc(Cl)c2)C1)c1cc(O)nc2ccccc12 1875340983 BHPOLRYGTJWISS-WBVHZDCISA-N 380.875 5.050 0 50 GKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2cccc(C)c2)cc1 1875391053 XCXFXTFOHVRZMD-UHFFFAOYSA-N 386.904 5.552 0 50 GKAA CCC(CC)[C@@H](c1ccc(Cl)cc1)N(C)C(=O)[C@H]1CC=Cc2ccccc21 2325817766 UQMVKAOYHGCVIU-GOTSBHOMSA-N 381.947 6.476 0 50 GKAA COc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1OC 780068 CLFFXYSIZLJRIW-UHFFFAOYSA-N 378.453 5.539 0 50 GKAA Cc1ccc(-c2nn(CNc3ccccc3Br)c(=S)o2)cc1 1022874 ATTBGSXOQKBMDL-UHFFFAOYSA-N 376.279 5.013 0 50 GKAA COc1ccccc1[C@@H](CC(=O)Nc1nccs1)c1ccc(OC(C)C)cc1 1121067 RORGMWIACRVCRG-IBGZPJMESA-N 396.512 5.100 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1131519 INGOLPLMGHSHNI-UHFFFAOYSA-N 394.430 5.535 0 50 GKAA Cc1cccc(OCCn2c(-c3ccc(Cl)cc3)nc3ccccc3c2=O)c1 1157887 GOXORHVSKLDCBU-UHFFFAOYSA-N 390.870 5.104 0 50 GKAA CCOc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1 1192778 FYLIACFQBGQMAW-UHFFFAOYSA-N 391.254 5.608 0 50 GKAA O=C(Nc1ccccc1)c1cccc(NC(=O)c2cc3ccccc3cc2O)c1 1229018 NIDVWHVHDBUQQV-UHFFFAOYSA-N 382.419 5.050 0 50 GKAA CCc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@@H](C)C4)cc1 4342002 KAQCHRGQXZOYEC-CYBMUJFWSA-N 397.569 5.109 0 50 GKAA FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2ccnc2)c1 4552356 XXQXSLUGWUBGBQ-UHFFFAOYSA-N 378.397 5.742 0 50 GKAA CN1c2ccccc2C(C)(C)[C@@]12C=Nc1c(ccc3cc(C(C)(C)C)ccc13)O2 4707558 CRIZDYIZFVFMNR-SANMLTNESA-N 384.523 6.356 0 50 GKAA O=C(NCCc1csc(-c2ccccc2)n1)c1cccc(Cl)c1Cl 478040654 KZWPNBJTNTWAGB-UHFFFAOYSA-N 377.296 5.089 0 50 GKAA COc1ccc(-c2nc(C)sc2CNC(=O)c2ccc(C)cc2)cc1Cl 1857797680 MWMLTZIWFWBYRL-UHFFFAOYSA-N 386.904 5.019 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1cc(Br)cc2cccnc12 787449 AFTOCULHBQIOLT-UHFFFAOYSA-N 376.641 5.295 0 50 GKAA O=c1oc2cc(OCc3ccccc3C(F)(F)F)ccc2cc1-c1ccccn1 1094870 VAVYSVLDAXNWBU-UHFFFAOYSA-N 397.352 5.453 0 50 GKAA biogenic CCCC(=O)Nc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 1124288 BGETWHRMTMTLEC-MRXNPFEDSA-N 382.504 5.129 0 50 GKAA CCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(Cl)cc12 2079452 SNWIWMKGWXFBLQ-UHFFFAOYSA-N 383.875 5.911 0 50 GKAA CC1(C)Cc2c(c(=S)nc(-c3ccccc3)n2CCc2ccccc2)CO1 2251813 YMXHLLRUMAJSKQ-UHFFFAOYSA-N 376.525 5.374 0 50 GKAA O=C(C[C@H](Nc1cccc2c1-c1ccccc1C2)c1ccccc1)c1ccccc1 2464447 QDGQYMSQCLIEBB-SANMLTNESA-N 389.498 6.684 0 50 GKAA Nc1c(C(=O)C23CC4CC(CC(C4)C2)C3)sc2nc(-c3ccncc3)ccc12 4718517 ZQMUHKFCUKXGIG-UHFFFAOYSA-N 389.524 5.340 0 50 GKAA O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccc(-c2ccccc2F)o1 4810608 YBCCCYNUHYDRIH-UHFFFAOYSA-N 383.728 6.010 0 50 GKAA COC(C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1)OC 5355636 IMOCVVFVODRJKG-UHFFFAOYSA-N 396.510 5.594 0 50 GKAA Cc1nc(NCc2cccs2)sc1-c1ccn(C2Cc3ccccc3C2)n1 11910317 GUPBEFGGXSJBHI-UHFFFAOYSA-N 392.553 5.329 0 50 GKAA Cc1ccccc1C(=O)NCc1cccnc1Oc1cccc(C(F)(F)F)c1 67884313 MHVFUIGXTBNYII-UHFFFAOYSA-N 386.373 5.131 0 50 GKAA O=C(/C=C/c1ccccc1Cl)Nc1ccccc1SCc1ccccn1 96027597 JBNKHOXFELOAET-OUKQBFOZSA-N 380.900 5.679 0 50 GKAA Clc1ccc([C@H]2CCC[C@@H]2NCCCCOc2ccccc2)cc1Cl 2325840889 WJGBYUGTZNYCED-NQIIRXRSSA-N 378.343 6.078 0 50 GKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1ccccc1 950701 PNOMTGFDLXZNEP-UHFFFAOYSA-N 392.794 5.458 0 50 GKAA CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(C)cc3)s2)cc1 2338022 NUXMMPMKVGHFBM-UHFFFAOYSA-N 382.489 5.336 0 50 GKAA Cc1c(C)c(C)c(CSCCC(=O)c2ccc3ccccc3c2)c(C)c1C 2531696 OECKTEZTIFXOKC-UHFFFAOYSA-N 376.565 6.888 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)[C@H](Sc1ccccc1)c1ccccc1 2740696 VBTLMDMNKJDSMW-LJQANCHMSA-N 388.319 6.466 0 50 GKAA CCn1cc(-c2cc(C(=O)N[C@H](C)CCCC(C)C)c3ccccc3n2)cn1 2808789 CZNOBEGWVFORED-QGZVFWFLSA-N 378.520 5.063 0 50 GKAA Fc1ccc(-n2c(SCCOc3ccccc3)nnc2-c2ccccc2)cc1 2837139 ALFMEYVXCONIBT-UHFFFAOYSA-N 391.471 5.245 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2ccc(C)cc2Cl)c(OC)c1 2985785 XZOCZPLHCCHHGD-SNAWJCMRSA-N 376.880 5.165 0 50 GKAA CC[C@@](C)(OC(=O)c1ccc(Br)cc1)C(C)(C)c1ccccc1 3132603 DXAGXSFEDDTBTC-HXUWFJFHSA-N 375.306 5.752 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 3860325 UCTLRSWJYQTBFZ-DDPQNLDTSA-N 384.648 7.309 0 50 GKAA endogenous,in-man CCC[C@H](C)c1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 4740477 SEJKGFHKKWHQMR-YJBOKZPZSA-N 397.569 5.914 0 50 GKAA CC[C@@H](C)Oc1c(Br)cc(-c2nc3ccccc3s2)cc1OC 4828605 AFONVRHZWBTUNG-LLVKDONJSA-N 392.318 5.912 0 50 GKAA O=C(Nc1ccc2c(c1)oc1ccccc12)c1sc2ccccc2c1Cl 5092215 FJLNKSDKDWBLBW-UHFFFAOYSA-N 377.852 6.706 0 50 GKAA O=c1c(Cc2ccc(Cl)cc2Cl)c(O)ccn1Cc1ccc(Cl)cc1 5763504 CDDVFLGZHCTJKG-UHFFFAOYSA-N 394.685 5.153 0 50 GKAA O=C(c1ccc(Cl)cc1)[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN12 13616311 ZTBVZQBHQWLJDJ-REWPJTCUSA-N 388.854 5.093 0 50 GKAA O=S(=O)(Nc1ccccc1Sc1ccccc1)c1ccc(Cl)s1 14223146 GENCNGHUCBWCOK-UHFFFAOYSA-N 381.931 5.354 0 50 GKAA Cc1cc2oc(=O)cc(CN[C@H](c3cccs3)C(C)(C)CO)c2cc1C(C)C 242317046 YWWKWRHJKGUNGI-JOCHJYFZSA-N 399.556 5.136 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4C=CCC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]12C 253609762 HDXFKPPIKDSQGU-BKPBOHNASA-N 388.592 5.372 0 50 GKAA O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccc(F)cc1 724023 RMXDLYRFRWDWPZ-UHFFFAOYSA-N 385.394 5.081 0 50 GKAA CC(C)C(=O)N1c2ccccc2[C@@H](N(C(=O)C(C)C)c2ccccc2)C[C@@H]1C 844606 PYIDLVKJNDPPQN-AVRDEDQJSA-N 378.516 5.198 0 50 GKAA CC(C)c1cc(C(N)=O)c(NC(=O)/C(=C/c2ccccc2)c2ccccc2)s1 1012088 RGYFKCZTEHZGMM-QGOAFFKASA-N 390.508 5.150 0 50 GKAA Cc1ccc(NC(=O)Nc2ccc(C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1 1054365 ZPHINLJKDOIANS-UHFFFAOYSA-N 388.471 5.900 0 50 GKAA Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCc4ccccc4)c3)o2)cc1 1125104 NYZPKESYLYPYOK-UHFFFAOYSA-N 383.451 5.283 0 50 GKAA O=C(CCc1ccccc1)Nc1nnc(SCc2cccc(Cl)c2)s1 1128411 CRAWBEMBNWLSEB-UHFFFAOYSA-N 389.933 5.055 0 50 GKAA Cc1oc2c(C)c(OC(=O)C(C)C)ccc2c(=O)c1-c1nc2ccccc2s1 1160161 QXQKFBOPEIBBHZ-UHFFFAOYSA-N 393.464 5.248 0 50 GKAA biogenic FC(F)(F)c1cc(-c2cccs2)nc2c(-c3ccc(Cl)cc3)cnn12 1163500 QYUFUOPSPKGONI-UHFFFAOYSA-N 379.794 5.797 0 50 GKAA CCC(CC)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(CC)CC)cc2)cc1 2748502 JWFASYADTFOVHK-UHFFFAOYSA-N 394.559 6.027 0 50 GKAA O=C(NCc1cccs1)c1ccc(COc2cc(Cl)ccc2Cl)o1 2761286 GAYFGKALSHHDBN-UHFFFAOYSA-N 382.268 5.157 0 50 GKAA Cc1cc(C)c(CSc2nnc(Cc3cccc4ccccc34)n2C)c(C)c1 2835137 CHMJSRSJYGKXLK-UHFFFAOYSA-N 387.552 5.777 0 50 GKAA Cc1ccc(NCCC(=O)c2ccc(-c3ccccc3)cc2)cc1Br 4622405 XMKQERDQNRXQJC-UHFFFAOYSA-N 394.312 6.109 0 50 GKAA Cc1cc(C)c(C2=NN(c3ccccc3F)[C@H](c3cccc(Cl)c3)C2)c(=O)[nH]1 4625725 FYXKNOJIIQEJJU-FQEVSTJZSA-N 395.865 5.140 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccncc2)cc1 4854043 GXWXUVHDWZHDTI-PZJWPPBQSA-N 396.277 5.631 0 50 GKAA Cc1ccc([C@H](Nc2cccc(C(F)(F)F)c2)[P@@]2(=O)OCC[C@H](C)O2)cc1 5060744 IPQXNSMHILAWLJ-NPBIKYGYSA-N 399.349 6.143 0 50 GKAA COc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NN1c1ccccc1Cl 5073935 YKTYGBRIVCYLIV-NRFANRHFSA-N 380.850 5.843 0 50 GKAA Cc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 15837646 COUARROGFQMQFJ-VKAVYKQESA-N 379.463 5.500 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCC[C@@H](COc2ccccc2F)C1 19791347 CYERHLGACCRSJA-MRXNPFEDSA-N 386.492 5.142 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3C2CCCCC2)cc1OC 19834251 ZACJYNVPGLPOSQ-RDPSFJRHSA-N 392.499 5.154 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20615389 LWUIEWWSDHVDHL-UHFFFAOYSA-N 397.356 5.201 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)C1[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]12)C3(Cl)Cl 101655490 BFBWEKPADQPKTF-DDHJBXDOSA-N 393.141 5.788 0 50 GKAA O=C(O)c1cc(Cl)cc2c1[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccc(F)c(F)c1)N2 217675924 NOBCPIABFOJRDO-ZNCOZUBASA-N 389.829 5.613 0 50 GKAA Cc1ccccc1C1(CNc2ccc([S@](=O)C(F)(F)F)cc2)CCCCC1 2325817742 RJGAQRGVJFOXGR-MHZLTWQESA-N 395.490 5.936 0 50 GKAA Cc1sc(-c2n[nH]c3ccccc23)nc1-c1ccc(NC(=O)C(C)(C)C)cc1 2325839772 DNQZUJLYTKSOMJ-UHFFFAOYSA-N 390.512 5.646 0 50 GKAA Cc1ccccc1[C@H]1C[C@H](NC(=O)NCC2CC(c3ccc(Cl)cc3)C2)C1 2325866667 VRLFGVMSFNFTFL-CHAJWKHYSA-N 382.935 5.387 0 50 GKAA CC[C@@H](C)OC(=O)c1c(NC(=O)/C=C/c2ccc(C)o2)sc2c1CCCC2 673028 SNTDSXJNENEOJU-XZHRJIJLSA-N 387.501 5.136 0 50 GKAA C[C@H]1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(F)cc2)S1 1044058 TWTNZYABDOSOSR-JTQLQIEISA-N 398.290 5.662 0 50 GKAA O=C1C=C(c2ccccc2)O[C@@H](c2ccc(OCc3ccccc3F)cc2)O1 1070602 PQHRKAWREOHOBJ-HSZRJFAPSA-N 376.383 5.018 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)NCc3ccc(Cl)cc3)o2)cc1 1083409 QUWBIARWNDYHMC-UHFFFAOYSA-N 383.875 5.395 0 50 GKAA CC(=O)c1cccc(NC(=O)[C@H]2CC2(c2ccc(C)cc2)c2ccc(C)cc2)c1 1149326 KNCMLJFUJXYBEI-XMMPIXPASA-N 383.491 5.451 0 50 GKAA COc1ccc(OCc2nc3ccccc3n2Cc2ccccc2Cl)cc1 1164783 VJEABSQWDOARMA-UHFFFAOYSA-N 378.859 5.326 0 50 GKAA O=C(NC(=S)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 1177696 XYCUKDLJXKAHIV-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA CC(C)(C)c1cc(C(=O)Nc2nsc(-c3ccccc3)n2)cc(C(C)(C)C)c1 1908467 ROTGKBMPGHYCGH-UHFFFAOYSA-N 393.556 6.052 0 50 GKAA O=c1oc2cc(OCc3cccc(Oc4ccccc4)c3)ccc2c2c1CCCC2 1962590 SNFLWAOJPNVSLA-UHFFFAOYSA-N 398.458 6.043 0 50 GKAA Cc1ccc(C(C)C)c(OC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc23)c1 2078928 GTSOSKRBKFYWLZ-UHFFFAOYSA-N 395.502 6.861 0 50 GKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N[C@@H](C)c3ccc(C)c(C)c3)c2c1 2867457 GHYCFJCMURWTAM-IBGZPJMESA-N 395.506 5.713 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2ccc3ccccc3c2)c2ccccc2)cc1 2989392 VUPSCYFEFPCLJS-KOEQRZSOSA-N 379.459 6.028 0 50 GKAA CC(C)CCC[C@H](C)CCOc1ccc(OCC[C@H](C)CCCC(C)C)cc1 5019605 KXBVZLQGEJXWDW-PSWAGMNNSA-N 390.652 8.149 0 50 GKAA Cc1ccc(C)c(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1 6965516 VWPADLULCIQMLC-UHFFFAOYSA-N 388.899 5.150 0 50 GKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccsc2)C1 12430833 ORRMGRRTABDYTM-SFHVURJKSA-N 391.492 5.276 0 50 GKAA Cc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1C 13331502 REOLJMUYFFZYPR-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA O[C@H](CN[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@@H]2CC[C@H]2CCCC[C@H]21)COc1ccccc1 22034233 YZKAOVPFSARZJY-HEIXCMBMSA-N 397.603 5.037 0 50 GKAA COc1cc(NC(=O)N2CCCCC[C@@H]2c2ccccc2Cl)cc(OC)c1 35561759 QIVBQBPGUVXIFG-HXUWFJFHSA-N 388.895 5.506 0 50 GKAA Cc1nc2n(n1)[C@H](c1ccccc1Cl)C=C(c1ccc(-c3ccccc3)cc1)N2 100716848 IYGQPKKFNJJPIH-QHCPKHFHSA-N 398.897 5.963 0 50 GKAA C[C@H]1[C@@H]2[C@@H](C[C@@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)N2C[C@H](C)CC[C@H]12 257348297 DCQBOIHKCBTVFH-STMGFCRYSA-N 397.647 5.943 0 50 GKAA CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)no1 334162994 TWVVQOPEYQYOAW-MRXNPFEDSA-N 390.270 5.171 0 50 GKAA O=C(c1ccc(-c2cscn2)cc1)N1CCC(Oc2ccc(Cl)cc2)CC1 2325822792 PKSJPQNOYLXWMI-UHFFFAOYSA-N 398.915 5.147 0 50 GKAA Cc1ccc([C@@H](CC(=O)c2ccc(Br)cc2)[C@@H]2CCCCC2=O)cc1 624348 IARYZFYJKFMXML-VQTJNVASSA-N 399.328 5.873 0 50 GKAA COc1ccc(Cl)cc1NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 935617 PCQKBQCLWXPBCG-OAHLLOKOSA-N 381.859 5.422 0 50 GKAA CCOc1cccc(C(=O)Nc2cccc(-c3nc4cc(C)c(C)cc4o3)c2)c1 989984 MTPZXAYCGIWSMY-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA COc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 1142629 IBTQTESMVXMDOG-UHFFFAOYSA-N 396.368 5.080 0 50 GKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(Cl)ccc1O 2850458 BIVUBUDGNYTANW-UHFFFAOYSA-N 381.042 5.023 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)c(C)c1 2855779 XKHXUNBTKUZCDP-UHFFFAOYSA-N 388.511 5.673 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1ccc(CSc2ccc(C)cc2)cc1 2886090 IGUSDILDFPZHCE-UHFFFAOYSA-N 389.564 6.664 0 50 GKAA CC[C@H](C(=O)Nc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1)c1ccccc1 4828811 LIVKCDWBRFGWSX-QFIPXVFZSA-N 397.478 5.844 0 50 GKAA COc1ccccc1-c1cc(C(=O)Nc2ccncc2)c2cc(Cl)ccc2n1 5048478 YIHSUBSCPWEGDI-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nnc(-c4ccc(C)cc4)o3)c2)cc1 5059747 MICLZMYUEIWPJX-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@H]3C(C)C)cc1 25558837 BEJDFYNKSDSVQO-ICSRJNTNSA-N 375.299 5.827 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3C(=O)C[C@]12C 36371871 PMRDJYSYMUJMKE-VJYNODMZSA-N 396.659 7.475 0 50 GKAA Clc1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccc3c(c2)OCO3)cc1 39959748 OHVUOPUSKDQZRH-QGZVFWFLSA-N 382.872 5.486 0 50 GKAA Fc1cc([C@@H]2OCC[C@@H]2c2nc(-c3cccc(Cl)c3)no2)ccc1Cl 225564940 SLTKSDVPVCMXQS-BBRMVZONSA-N 379.218 5.428 0 50 GKAA CN(C(=O)[C@@H]1C[C@H]1c1ccccc1F)[C@H](c1ccccc1)c1ccc(F)cc1 242302150 YPXDJTMKAURTHK-QZNHQXDQSA-N 377.434 5.316 0 50 GKAA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)n1 245240369 PMKCDJNYYDXMLP-SISQSFBQSA-N 382.592 5.690 0 50 GKAA CC(=O)Nc1cccc(Oc2nnc(-c3ccc(Cl)cc3)c3ccccc23)c1 1215940 RQZRLQUQMMCHKU-UHFFFAOYSA-N 389.842 5.701 0 50 GKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(Cl)c(Cl)c1 1216205 ZDNXSNHSBLFTRJ-UHFFFAOYSA-N 385.222 5.647 0 50 GKAA COc1cccc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)c1 2092157 NHBLVYMMZNXZDJ-AREMUKBSSA-N 385.507 5.830 0 50 GKAA CCCCOc1ccc(-c2nnc(NC(=O)Nc3ccccc3F)s2)cc1 2324764 RGCZRHUMFWRBSG-UHFFFAOYSA-N 386.452 5.167 0 50 GKAA c1csc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc3ccccc23)c1 19834335 KCBLFJXAJJNGNV-ZJSXRUAMSA-N 382.488 6.144 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2cc(-c3ccccc3)nn12 20606902 UQQJNMAQXDWRLE-UHFFFAOYSA-N 398.249 5.157 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccccc1OC 169811483 OSIQUECDJCZFED-UHFFFAOYSA-N 397.191 5.751 0 50 GKAA CC1(C)C(=O)CC[C@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3(C)OCCO3)CC[C@H]12 257358743 WDCUHMWYABUBIT-AJIACIRYSA-N 386.576 5.534 0 50 GKAA Cc1ccc(OC2CCN(C(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1C 2325876163 LYNSLMBTJZKCFF-UHFFFAOYSA-N 391.536 5.716 0 50 GKAA COc1ccc(-c2noc(-c3c(-c4ccccc4Cl)noc3C)n2)cc1OC 1069578 NOZBTDUSECHJNH-UHFFFAOYSA-N 397.818 5.038 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OCC 1132729 VIRRBFRVNAJWLO-UHFFFAOYSA-N 387.785 5.409 0 50 GKAA Cc1cc(C)c(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1 1141288 RKQFOOSYWHBMFF-UHFFFAOYSA-N 375.312 5.902 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(F)cc3F)c2C)cc1 1200770 YFGRBLSOWHWHFZ-UHFFFAOYSA-N 388.417 6.049 0 50 GKAA O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1Cc1cccc(Cl)c1 1778440 CCPIKXQYOYZAKO-UHFFFAOYSA-N 387.291 5.480 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1cccc(C(F)(F)F)c1 2970752 VYGHLRVAJSMULU-UHFFFAOYSA-N 378.177 5.338 0 50 GKAA COc1cc(C)ccc1OCCCCOc1ccc(C(=O)c2ccccc2)cc1 2994668 KJNFPIXJZDVEEB-UHFFFAOYSA-N 390.479 5.473 0 50 GKAA Cc1ccc(S(=O)(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1 3148906 SBCQQYLMOXWKOL-UHFFFAOYSA-N 387.913 5.640 0 50 GKAA O=C(Nc1ccc(Br)cc1Cl)c1ccc(Br)cc1 6260068 GDYKTJFWVDHHSB-UHFFFAOYSA-N 389.474 5.117 0 50 GKAA COc1ccccc1-c1nc(CN2CCC[C@@H](c3cccc(C)c3)C2)c(C)o1 19884836 QQUIKEOGZJYBSM-HXUWFJFHSA-N 376.500 5.347 0 50 GKAA CC(=O)Nc1ccc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc1 39552657 ISCOZNFRBJKIMT-KRWDZBQOSA-N 398.510 5.143 0 50 GKAA CCCCCC[C@H](C)OC(=S)Oc1cc(Cl)nnc1-c1ccccc1 49588633 NOWABVOKXAGLOY-AWEZNQCLSA-N 378.925 5.836 0 50 GKAA Cc1csc([C@@H](C)N(C)Cc2nc(NC3CCCCC3)c3ccccc3n2)n1 64058483 DPPRUZYQRWEWBR-MRXNPFEDSA-N 395.576 5.332 0 50 GKAA Cc1ccc(-c2cc(-c3ccc(C)cc3)n3nc(-c4ccccc4)cc3n2)cc1 252501549 UHFHLTRIKRSPGT-UHFFFAOYSA-N 375.475 6.347 0 50 GKAA Cc1c(C(=O)Nc2cnccc2Oc2ccccc2)oc2ccc(Cl)cc12 499641504 PEFYQKYURNGUMF-UHFFFAOYSA-N 378.815 5.834 0 50 GKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(F)cc1 1875274029 ZZJXLNSEILPWFF-UHFFFAOYSA-N 379.435 5.955 0 50 GKAA O=c1cccc(N2CCC[C@H](CCCc3ccccc3)C2)n1Cc1ccccc1 2325841180 HKTAPYDTOHJVHT-QHCPKHFHSA-N 386.539 5.136 0 50 GKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CCCCC3)cs1 650816 SYVWGFHOCIKJBV-UHFFFAOYSA-N 377.531 5.070 0 50 GKAA Cc1cc(C(F)(F)F)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c12 663255 IVBZXXAPLONTLA-UHFFFAOYSA-N 385.798 5.111 0 50 GKAA COc1ccc(Cl)cc1Nc1nc(-c2c(C)nc3cc(C)ccn23)cs1 888743 KMAWOTVBUZVCHJ-UHFFFAOYSA-N 384.892 5.480 0 50 GKAA Cc1cccc(NC2=C(Cl)C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c1C 939914 WJFLSMZHHKCEAF-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA O=C(NCc1ccccc1F)c1cc(-c2ccccn2)nc2ccc(Cl)cc12 1074191 QIANNWSRKDFJNT-UHFFFAOYSA-N 391.833 5.019 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 1143628 UKMFGBMDAWMNMV-UHFFFAOYSA-N 385.678 5.638 0 50 GKAA CC[C@@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3ccccc23)c1 1181175 SZQNVBJLDVMCLV-CQSZACIVSA-N 378.497 5.186 0 50 GKAA COc1cc(OC)c(NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 2774107 NJQQVATZQJBBBE-HOTGVXAUSA-N 387.907 5.397 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](/C=C/c1ccccc1)Nc1ccccc1-2 2914614 ZPEFZVFYDZZLQQ-JKIKYLSZSA-N 390.512 5.275 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccccc2Cl)o1 4542745 XKTMHVYSQUVUJI-UHFFFAOYSA-N 389.838 6.645 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccncc3)c3cccc(C)c3n2)cc1C 6789522 WAJAVBQRXKQCGX-UHFFFAOYSA-N 381.479 5.152 0 50 GKAA Fc1ccc(-n2cc(CNCc3cccnc3)c(-c3ccccc3Cl)n2)cc1 11821829 CJJBGCQDKPSUFN-UHFFFAOYSA-N 392.865 5.017 0 50 GKAA COc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)cc1 20604382 TVYFENBBADFLNO-UHFFFAOYSA-N 387.336 5.254 0 50 GKAA C[C@@H]1[C@@H]2C[C@@H]([C@@H]1C)[C@H]1SC(=C3S[C@H]4[C@@H]5C[C@H]([C@@H](C)[C@H]5C)[C@H]4S3)S[C@H]21 104209999 XCJRLKAOGYBSEJ-NHLPBMFSSA-N 396.712 6.391 0 50 GKAA C[C@@H]1CC[C@]2(C[C@@H]3[C@H](C[C@@H]4[C@@H]5CC[C@@H]6CCCC[C@@H]6[C@@H]5[C@H](O)C[C@@]34C)O2)OC1 253590173 CUKVYWXDZUNVHV-DJZOLWCGSA-N 388.592 5.158 0 50 GKAA CCCC(=O)N[C@H](c1ccc(Cl)cc1)c1c(OC(C)=O)ccc2ccccc12 1197054 YAODJCCQMKNRCT-HSZRJFAPSA-N 395.886 5.424 0 50 GKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1cccc(C(F)(F)F)c1 3182859 VOJXAHMFLDEOGN-UHFFFAOYSA-N 398.595 5.683 0 50 GKAA CC(=O)n1cc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)c2ccccc21 5495876 HXEBYSVBXPIGQC-URXFXBBRSA-N 397.434 5.137 0 50 GKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1 6123934 OSJQSNOWWRLMIW-PZJWPPBQSA-N 399.332 5.537 0 50 GKAA Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 6184315 BOAKXRAJCFCQOK-UHFFFAOYSA-N 397.950 5.357 0 50 GKAA Cc1ccc([C@@H]2CCCCCN2C(=O)Nc2ccccc2Br)s1 15867035 KMAPXNAEUKOHMK-INIZCTEOSA-N 393.350 5.968 0 50 GKAA Cc1ccc(-c2nn(-c3ccc(F)cc3)c(-c3ccc(C)cc3)c2Cl)cc1 17077093 NCJPZLFHJIIJBO-UHFFFAOYSA-N 376.862 6.616 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 20602806 GWFJSABIWOFYCZ-UHFFFAOYSA-N 399.828 5.996 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 28294644 MNWQQAUCHKJBHS-WUXPCJCZSA-N 380.572 6.645 0 50 GKAA COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@H]4[C@H]5CCC[C@@]5(C)CC[C@H]43)CC2=O)cc1 36370898 LTFRLNBDXHBWRH-HTZQOUNBSA-N 392.583 6.690 0 50 GKAA CCCCCN1C[C@H](C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21 64857878 FBVTVRJFZOOCER-NRFANRHFSA-N 377.915 6.470 0 50 GKAA in-vitro CC(C)c1cccc(NC(=O)c2cc3n(n2)C[C@@H](c2ccc(Cl)cc2)OC3)c1 169759746 JWPCAKLOCXPUCL-NRFANRHFSA-N 395.890 5.184 0 50 GKAA COc1cc(Cl)c(S(=O)(=O)Oc2ccc(C(C)C)c(C)c2)cc1Cl 1875302892 LGMLRQGWRBNEGE-UHFFFAOYSA-N 389.300 5.202 0 50 GKAA CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(CC)oc2cc1OC(C)C 630396 ZTFQBMXTSMUZNL-UHFFFAOYSA-N 380.440 5.101 0 50 GKAA biogenic CC[C@@H](C(=O)Nc1ccccc1C(=O)Nc1ccc(OC)cc1)c1ccccc1 1056900 PIRXHBCQGYIKLO-HXUWFJFHSA-N 388.467 5.080 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccccc2F)n1-c1ccccc1Cl 4755600 RDPMRZUBANUVKA-BUHFOSPRSA-N 376.818 5.349 0 50 GKAA COc1cccc2ccc(/C=C/c3ccc(OC(C)=O)c(Br)c3)nc12 4998373 YKAMFPSWMHWRPH-RMKNXTFCSA-N 398.256 5.102 0 50 GKAA O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCC2CCC2)cc1)C1CC1 11869041 VBDWQMPMIBGGPV-UHFFFAOYSA-N 386.495 5.219 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)c2ccsc2)C1 11953652 ABGJUAGELMXALQ-FQEVSTJZSA-N 375.493 5.150 0 50 GKAA Cc1scc(-c2nnc(SCc3cccc(C(F)(F)F)c3)n2C)c1C 13330627 SFMSGCYAZZRCRY-UHFFFAOYSA-N 383.464 5.472 0 50 GKAA COc1ccc(-n2nc(C3CC3)c3c(C(F)(F)F)cc(-c4ccco4)nc32)cc1 20604356 FXMZJYYWVLVZJZ-UHFFFAOYSA-N 399.372 5.585 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)s1 20604581 FFUQOIJCOIMFBX-UHFFFAOYSA-N 387.430 5.844 0 50 GKAA CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O 52509463 PURKAOJPTOLRMP-UHFFFAOYSA-N 392.499 5.081 0 50 GKAA biogenic,fda COc1ccc(CO[C@H]2C(=O)[C@@H]3CCCC[C@@H]3C/C=C3/CC[C@H]2C3(C)C)cc1 104308437 KNMKFVGBIOCROQ-JUKUVREKSA-N 382.544 5.722 0 50 GKAA O=C(Nc1cccc(-c2ncco2)c1)N1CCC(Oc2ccccc2Cl)CC1 152297645 KPJLDQHNIKZJPK-UHFFFAOYSA-N 397.862 5.070 0 50 GKAA O=C(NC1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccccc1)N2 247720786 AIYKUVWKDYXMEH-OJDBHETBSA-N 386.539 5.656 0 50 GKAA C[C@H](CCCC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347920 YXJMBNZJWHFDLY-DXPMPJQYSA-N 389.624 5.298 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C 257355918 DNVPQKQSNYMLRS-CKPJIONBSA-N 396.659 7.331 0 50 GKAA O=C(Nc1cccc(Cl)c1)Oc1ccc(Cl)cc1C(=O)c1ccccc1 640598 ZLZUSHUXSLSBIF-UHFFFAOYSA-N 386.234 5.835 0 50 GKAA CC(C)c1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)cc1 692334 OCCRXPYJSWLNNP-UHFFFAOYSA-N 386.451 5.636 0 50 GKAA CCC(=O)Oc1ccc(C(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 4841105 ZDVJAANORHKQRG-UHFFFAOYSA-N 389.407 5.162 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)NCc3cccs3)c2c1 6401220 LWATVCGHHWDGJA-UHFFFAOYSA-N 386.520 5.819 0 50 GKAA CC(C)(C)c1cc(-n2c(-c3cccnc3)nc3ccccc32)cc(C(C)(C)C)c1O 12381562 XZRWTOVBKBEMBL-UHFFFAOYSA-N 399.538 6.388 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccccc4[C@H]3C2)cc1 248380084 OVBSBQHWACGNJH-VWNXMTODSA-N 376.500 5.535 0 50 GKAA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 253497731 DNVPQKQSNYMLRS-ALJMNPRBSA-N 396.659 7.331 0 50 GKAA biogenic,in-vitro COc1cc(Br)ccc1[C@H]1CCCN1c1nc2ccc(F)cc2o1 1875307059 JHNRNKCXMYNKGQ-OAHLLOKOSA-N 391.240 5.080 0 50 GKAA CCC[C@H](c1nc(-c2nc(C)cs2)nn1[C@H](C)C1CCOCC1)C(C)C 1875347657 BDZHFUINCFEGMK-WBVHZDCISA-N 376.570 5.237 0 50 GKAA CN(C(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1)c1ccccc1 1083452 DOCDQHWUAFHNRM-UHFFFAOYSA-N 376.239 5.442 0 50 GKAA O=C(Nc1nnc(-c2cccc(F)c2)s1)Nc1ccc(Cl)cc1Cl 2357175 FKOPIGKXOMSUDP-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA C[C@H]1CSc2n1cc(-c1ccc(Cl)cc1)[n+]2-c1cccc(C(F)(F)F)c1 2597800 XTOOLRQNFKNPMY-LBPRGKRZSA-N 395.857 5.771 0 50 GKAA CC(C)(C)c1ccc(C(=O)N[C@H](CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1 3626830 DJXVSMAWZRFGJL-HXUWFJFHSA-N 381.516 5.227 0 50 GKAA Fc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1Cl 4948397 RGLGHPJXDRAWHM-NRFANRHFSA-N 385.269 6.488 0 50 GKAA C[C@@H]1C(C2=NN=C(c3ccc(Cl)cc3)[C@@H]2C)=NN=C1c1ccc(Cl)cc1 5675639 WNFRVPGJIFLLMJ-RYUDHWBXSA-N 383.282 5.283 0 50 GKAA Clc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN32)c(Cl)c1 11995068 SAHSWGQZETYHCQ-YLJYHZDGSA-N 385.250 5.829 0 50 GKAA Brc1ccc(C2(c3ccccc3)c3ccccc3-c3ccccc32)cc1 113477821 OOKRYIPMHLUQHU-UHFFFAOYSA-N 397.315 6.812 0 50 GKAA in-vitro Cc1sc(C(=O)Nc2cc3c(cc2F)NC(=O)CC3)cc1-c1ccc(F)cc1 163219727 YTSAHKBUURVUGF-UHFFFAOYSA-N 398.434 5.139 0 50 GKAA CCOC(=O)CCc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1F 725239242 KJRJDICFDBZZQL-UHFFFAOYSA-N 392.591 5.695 0 50 GKAA CC1=CC2(CCN(C(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)OCC1 1704305490 WUCVISBNAMMXIO-UHFFFAOYSA-N 377.484 5.129 0 50 GKAA COc1ccc([C@H](O)Cc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1 998187 RRNYILYRONZFGH-JOCHJYFZSA-N 392.886 5.023 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1cccnc1Oc1ccc(Cl)cc1 1063440 DWMBKDOJSNBXIV-UHFFFAOYSA-N 393.657 6.086 0 50 GKAA COc1cc(OC)cc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c1 1072846 HIOVLRZPRXBLBZ-UHFFFAOYSA-N 397.283 5.353 0 50 GKAA O=C(NC1CCCCC1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1 1123576 XEGAPGXSKLFVOS-UHFFFAOYSA-N 391.298 5.308 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 1202358 PSIJUUAXAFRKBX-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA O=C(c1ccccc1)c1cc(C(=O)c2ccc(F)cc2)n2c1ccc1ccccc12 2529440 LYFAVWOIEHWPNR-UHFFFAOYSA-N 393.417 5.694 0 50 GKAA CCCCOP(=O)(OCCCC)[C@@H](Nc1ccccc1)c1ccccc1F 2824749 ICRLQGZHUNLQER-OAQYLSRUSA-N 393.439 6.763 0 50 GKAA O=C(NCCC1=CCCCC1)c1cc(-c2ccncc2)nc2ccc(Cl)cc12 2867556 AZJIDQLEOCBDHN-UHFFFAOYSA-N 391.902 5.571 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1 2970537 DJFFRMHRIDPSJF-UHFFFAOYSA-N 399.277 5.427 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccc(Cl)c(Cl)c2)n1-c1ccccc1 5003015 QVAAIQAOWYTSQP-ACCUITESSA-N 393.273 5.863 0 50 GKAA COc1cc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc(OC)c1 5032542 BLRGRLRLFABAPM-XMMPIXPASA-N 390.527 5.250 0 50 GKAA O=C1N=C(SCC(=O)c2ccccc2)N(c2ccccc2)/C1=C/c1ccccc1 5571982 COVXPQSAWQCLEK-LTGZKZEYSA-N 398.487 5.046 0 50 GKAA CCOc1ccccc1-c1nc2sc(-c3ccccc3OCC)nc2s1 6790990 RPAAFZQQJFBHRC-UHFFFAOYSA-N 382.510 5.884 0 50 GKAA Cc1oc(-c2cccc3ccccc23)nc1CN(C)Cc1cccc2ncccc12 14970697 OBIDYRHGRNMNSS-UHFFFAOYSA-N 393.490 5.983 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3ccccc3n2)s1 18213485 CJCAUPWUAVJOQH-IYBDPMFKSA-N 378.541 5.644 0 50 GKAA Cc1ccc(NC(=O)c2ccc([C@@H]3CCCN3C(=O)c3ccoc3C)s2)cc1 20256415 UZHYCUBTVVVKEN-SFHVURJKSA-N 394.496 5.188 0 50 GKAA O[C@](CNCc1ccc(Cl)cc1Cl)(c1ccccc1)c1ccc(F)cc1 20365961 IIIMYUBGOIQKHP-OAQYLSRUSA-N 390.285 5.158 0 50 GKAA C[C@H](N[C@@H](C)c1ccccc1Br)c1ccccc1Br 36945581 IVHPEUYIDISHIW-RYUDHWBXSA-N 383.127 5.623 0 50 GKAA in-vitro COc1ccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)cc1 43083295 FMSKBXOZPSNOHZ-GOSISDBHSA-N 381.907 5.118 0 50 GKAA FC(F)(F)c1cccc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)c1 55542918 HJHAWNUNTJZSRX-UHFFFAOYSA-N 388.355 5.046 0 50 GKAA O=C1C[C@@H](c2cccc(O)c2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415491 LSXVLJGOOLLJCM-IBGZPJMESA-N 386.426 5.008 0 50 GKAA CC(C)(NC(=O)c1cn(CCCCCF)c2ccccc12)c1ccc(F)cc1 1775953765 LZQKZUXWKOPJGX-UHFFFAOYSA-N 384.470 5.585 0 50 GKAA CCC[C@@H](N[C@@H](C)CC1C[C@@H]2CC[C@H](C1)N2)c1ccc(Oc2ccccc2)cc1 1875343559 NBNPBGJAJAQYJP-YTCBMDHJSA-N 392.587 6.219 0 50 GKAA Cc1oc(-c2ccccc2)cc1C(=O)NCCc1nc(-c2ccccc2)oc1C 2325864047 FMTFHSNLUGJEQO-UHFFFAOYSA-N 386.451 5.191 0 50 GKAA Clc1cc(Cl)c(CN(CCc2ccccc2)[C@@H]2CCOC2)cc1Cl 2325870155 LJCXHNLQRXAQEI-MRXNPFEDSA-N 384.734 5.480 0 50 GKAA Cc1ccc(NC(=O)COc2cc(C)c(Br)cc2C(C)C)cc1C 674699 ISNDZCPDHZDJDC-UHFFFAOYSA-N 390.321 5.515 0 50 GKAA Cc1ccc(-c2csc(NC(=O)COc3cc(C)ccc3C(C)C)n2)cc1 947003 UMFSBXAVWNGXOU-UHFFFAOYSA-N 380.513 5.568 0 50 GKAA O=C(Nc1cccc(F)c1)Nc1cccc(NC(=O)Nc2cccc(F)c2)c1 1226035 GMNHXCRLMWRTKE-UHFFFAOYSA-N 382.370 5.253 0 50 GKAA CCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1 1779238 ILSAHWJSSCFYBK-DHZHZOJOSA-N 389.879 5.188 0 50 GKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(-c3ccccc3Cl)s2)cc1 2824423 JQLFFDUVVQHXRV-UHFFFAOYSA-N 386.908 5.800 0 50 GKAA CCC(=O)Nc1oc2c(sc3ccccc32)c(=O)c1-c1ccc(OC)cc1 5452010 OGMSAMHUTKYUCI-UHFFFAOYSA-N 379.437 5.032 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccs2)cc1 5673487 QDHTWZIMHLUENP-DENIHFKCSA-N 376.481 5.389 0 50 GKAA COC[C@@H]1CCCN(Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)C1 12055162 QSGYHQDBFLOTGH-LJQANCHMSA-N 376.500 5.175 0 50 GKAA Cc1ccc(C2=NN3[C@H](C(C)C)Oc4ccc(Br)cc4[C@H]3C2)cc1 13616495 SMOXFKCJTZLQCB-QUCCMNQESA-N 385.305 5.283 0 50 GKAA CC(C)CCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 1772492421 IOEZMRYFCFCRIR-SHNLOOGUSA-N 388.592 5.946 0 50 GKAA CN(Cc1ccc(Cl)cc1F)C(=O)C1(Cc2cccc(Cl)c2)CCCC1 1875346399 CNUFHROKRAWOLJ-UHFFFAOYSA-N 394.317 5.894 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NCC(F)(F)F)c2c(c1)[C@H](C)CCN2 2325843227 ZMADJKCDAFJXQB-CYBMUJFWSA-N 377.410 5.141 0 50 GKAA O=C(Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1)c1cccc(Cl)c1 839033 KDPAHOBDKUDNEF-UHFFFAOYSA-N 390.826 5.591 0 50 GKAA O=C1C[C@@H](c2ccc(OCc3ccccc3)cc2)c2ccc3ccccc3c2N1 862359 GSSZOYJIZCGLIJ-DEOSSOPVSA-N 379.459 5.893 0 50 GKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2)c1ccc(F)cc1 1215880 NCNDBHXAMFNGTB-UHFFFAOYSA-N 394.471 5.271 0 50 GKAA CCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Cl)cc12 2578219 KVSFFPZMXAZBBB-UHFFFAOYSA-N 381.903 6.601 0 50 GKAA Cc1ccc(CSCCNC(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1 2983673 OICISLRYLGXMSK-HNNXBMFYSA-N 379.978 5.179 0 50 GKAA C[C@H](NC(=O)Nc1cccc(Br)c1)c1ccc(Cl)cc1Cl 13329969 DZODKLHEUZPQJM-VIFPVBQESA-N 388.092 5.639 0 50 GKAA CN1c2ccccc2N(C)C1c1ccc(N(c2ccccc2)c2ccccc2)cc1 86033092 YUDZJTFIRBVGFN-UHFFFAOYSA-N 391.518 6.741 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cc(F)cc2c1NCCC2 2325843045 RLUFGGRDGSVJAD-UHFFFAOYSA-N 389.474 5.357 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)N(Cc1ccccc1)Cc1ccccc1 640532 MCCYMQIZALQLHM-UHFFFAOYSA-N 385.294 6.228 0 50 GKAA Cc1cc(C(F)(F)F)n(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)n1 1424287 JIMILKAXDCFKHA-UHFFFAOYSA-N 396.319 5.122 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1 2452206 LPFPEFZXYIGJTG-UHFFFAOYSA-N 390.464 5.118 0 50 GKAA CC(C)(C)c1cc([C@@H]2SCC(=O)N2Cc2ccccc2)cc(C(C)(C)C)c1O 3099522 UJGMLUWOEDCNPM-QFIPXVFZSA-N 397.584 5.761 0 50 GKAA Fc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2Cl)cc1 5073997 MGXNAEZPAPPGJA-NRFANRHFSA-N 385.269 6.488 0 50 GKAA O=C(Nc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 6671917 USZQPZNWYGRSFR-UHFFFAOYSA-N 384.523 5.394 0 50 GKAA CCn1c(CCc2ccccc2)nnc1SCc1ccc(F)cc1Cl 6961573 RCCDFBAJVOBQQZ-UHFFFAOYSA-N 375.900 5.168 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3C2CCCCC2)cc1 19913193 OVBSBQHWACGNJH-UPVQGACJSA-N 376.500 5.535 0 50 GKAA CCCCc1nc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)c[nH]1 55182586 LRPVEPDPDSOSRE-KRWDZBQOSA-N 387.531 5.250 0 50 GKAA C[C@H](F)CCCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21 95803978 OMYXQSSFQLPJBR-INIZCTEOSA-N 376.431 5.547 0 50 GKAA in-vitro CCc1[nH]c2cc(C)c(Oc3ccc(OC(F)(F)F)cc3)cc2c(=O)c1C 116840606 ASLRWALDQPYSPM-UHFFFAOYSA-N 377.362 5.398 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 974555 QRAPJTYOLZKYQC-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1C[C@H]1c1ccccc1 996414 WOCRMJOCFLQUSI-JKSUJKDBSA-N 399.313 5.315 0 50 GKAA Cc1ccc(NC(=O)c2ccccc2NC(=O)Cc2ccc(Cl)cc2)cc1C 1119092 XWFIGWGVFQJCFB-UHFFFAOYSA-N 392.886 5.390 0 50 GKAA O=C(N[C@H](c1ccccc1)c1ccc(Br)cc1)c1cccc(F)c1 1143426 WDMFLPNLZAEQIA-LJQANCHMSA-N 384.248 5.108 0 50 GKAA Fc1ccc(C2=NN(c3ccccc3)[C@H](c3ccc(Cl)cc3Cl)C2)cc1 5073967 SPSKATNVXSNGNC-NRFANRHFSA-N 385.269 6.488 0 50 GKAA Cc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(C)c1 6271762 IMUPXHBWFQUCPJ-OFVILXPXSA-N 398.462 5.274 0 50 GKAA COc1ccc(F)c(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)c1 12714900 OGCQVYFBRYNWDM-UHFFFAOYSA-N 397.475 5.039 0 50 GKAA CCCN(Cc1nc(-c2cccc(C(F)(F)F)c2)oc1C)C[C@H]1CCCO1 14968596 LKBPHJZYTPCTPL-QGZVFWFLSA-N 382.426 5.060 0 50 GKAA CSc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3cccc(F)c3)C2)cc1 14986399 OEFBLVIDTGUVOV-GOSISDBHSA-N 381.520 5.317 0 50 GKAA CC(C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(Cl)cc3)nc21 20603946 HRTLLXUQCUZJFJ-UHFFFAOYSA-N 381.835 5.293 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3cccc(F)c3F)cc12 109285653 ACOZWOWFVAYHQF-UHFFFAOYSA-N 387.386 5.065 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cccc(C)n1 169745224 USKQYZHWJZDNCM-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1 677323 JGDJWEJLGNCCFR-UHFFFAOYSA-N 386.451 5.782 0 50 GKAA Brc1ccccc1-c1nc2c3c4c(sc3ncn2n1)CCCCC4 1000367 QGIGGRBKYURXAH-UHFFFAOYSA-N 399.317 5.037 0 50 GKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)CCc3ccccc3)c3ccccc3n2)o1 1019020 VVTPLLNBWDPVAI-KRWDZBQOSA-N 384.479 5.554 0 50 GKAA CCCN(CCC)C(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCC2 1218963 JCCQRZVLRUKRPN-UHFFFAOYSA-N 384.545 5.060 0 50 GKAA CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)C1 2743940 KMYUZYSMWREZBT-ZWKOTPCHSA-N 398.528 5.121 0 50 GKAA COc1cc(OC)c(NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cc1Cl 2774106 NJQQVATZQJBBBE-CVEARBPZSA-N 387.907 5.397 0 50 GKAA CC(C)c1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1Cl 3004497 CIOIXSRXWRZQTR-UHFFFAOYSA-N 387.104 6.132 0 50 GKAA CCOC(=O)c1[nH]c2c(c1CCC1CCCCC1)C(=O)C[C@@H](c1cccs1)C2 4911857 UTDKSHGWIYBXSI-INIZCTEOSA-N 399.556 5.679 0 50 GKAA O=C1Nc2ccc(F)cc2C1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12 5013704 CHIYGUBHIOTBIK-UHFFFAOYSA-N 381.410 5.075 0 50 GKAA O=C(Nc1cccc(Cl)c1N1CCCCC1)c1cc(Cl)ccc1Cl 5051045 JIHHPYAEWSPWRZ-UHFFFAOYSA-N 383.706 5.889 0 50 GKAA Cc1cccc(CSCc2nnc(NC(=O)Nc3ccc(F)cc3)s2)c1 9008530 XVNPMAYYGAEEDG-UHFFFAOYSA-N 388.493 5.063 0 50 GKAA COc1ccc(-c2nc(CN(C)[C@H](C)c3cccs3)c(C)o2)c(OC)c1C 14970968 QTOCLDNQEHJPSW-CQSZACIVSA-N 386.517 5.230 0 50 GKAA c1ccc(CN(Cc2ccccc2)Cn2c3ccccc3c3ccccc32)cc1 19791118 UASZOYKBIBQHHT-UHFFFAOYSA-N 376.503 6.454 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c2nc(-c3cccs3)cc(C(F)F)c12 20615207 AEOKLFILPCXCJI-UHFFFAOYSA-N 389.858 6.108 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@H]1c1ccc(Cl)cc1 64984940 INOQSHSCZKWICH-SFHVURJKSA-N 386.879 5.260 0 50 GKAA CC(C)c1cc(C(=O)N2CCC[C@@H](CCc3ccccc3C(F)(F)F)C2)[nH]n1 71524111 DOLZPNLMWVSWDW-HNNXBMFYSA-N 393.453 5.037 0 50 GKAA Clc1cccc2ccc(N3CCC[C@@H](c4nccn4CC4CCC4)C3)nc12 95500150 AXXVBUOLHJBYEI-GOSISDBHSA-N 380.923 5.269 0 50 GKAA O=C(O[C@@]12CC[C@H]3CC[C@@H]([C@H]4CC[C@H]1C4)[C@H]2C3)c1ccc(Br)cc1 257358793 WLSCSYCXKYIVEJ-GUKGUFNQSA-N 389.333 5.601 0 50 GKAA CCO[C@@H]1C[C@@H](NC(=O)C23CC4(C)CC(C)(CC(C)(C4)C2)C3)C1(CC)CC 1875343039 OBRFFOOXFPIRDH-SMZPFAEDSA-N 375.597 5.473 0 50 GKAA CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(OC(F)(F)F)cc3)CC2)CC1 2088617622 CEYKVAXXLKVHOH-IFSQOONMSA-N 396.537 8.246 0 50 GKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(N=S(C)(C)=O)cc3)ccc21 2325827153 XBJRJWXYUNDGTH-UHFFFAOYSA-N 398.572 5.647 0 50 GKAA CC[C@H](C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1 1121713 CCAZSASALFRQEB-NRFANRHFSA-N 383.451 5.536 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccccc1Br 1181455 RNYKXSDVJXMXAC-UHFFFAOYSA-N 391.652 5.318 0 50 GKAA C[C@@H]1C[C@H](N(C(=O)c2ccccc2Cl)c2ccccc2)c2ccccc2N1 1795157 YVVXFSUFBIJTJU-ZHRRBRCNSA-N 376.887 5.932 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)O)cc(-c3ccc(Br)cc3)nc12 2526024 XWTCJMYTDLEKRK-UHFFFAOYSA-N 376.637 5.324 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2cccc(Cl)c2)C1 2558445 LWEYWTWFOFRAHD-LBPRGKRZSA-N 376.953 5.777 0 50 GKAA Cc1ccc2c(c1)[C@H](c1c(C)n(C)n(-c3ccccc3)c1=O)c1ccccc1O2 4143599 LVJCZHLMMCQZHH-XMMPIXPASA-N 382.463 5.079 0 50 GKAA Cc1c(C(c2ccncc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C 4998349 YEAXHMFRJCAKOR-UHFFFAOYSA-N 379.507 5.862 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)Nc2ccccc2)C1 11958002 YXMDTLFPJIFNHR-QFIPXVFZSA-N 384.479 5.480 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c2c1 17993366 VTYJVOGSIGIAFH-HDICACEKSA-N 386.539 5.945 0 50 GKAA Cc1cccc(C)c1-n1nnnc1[C@H](Nc1ccccc1)c1ccc(Cl)cc1 22203775 NVQWRYXMGCEETM-HXUWFJFHSA-N 389.890 5.134 0 50 GKAA Cc1ccc(NC(=O)Cn2ccc(=O)c3cc(Oc4ccccc4)ccc32)c(C)c1 225654010 OXMSDWDCXFBYNQ-UHFFFAOYSA-N 398.462 5.049 0 50 GKAA COCCC[C@@H]1CCCCN1C(=O)c1cccc(-c2ccccc2SC)c1 299791386 FISFXXAXLJCNKP-FQEVSTJZSA-N 383.557 5.497 0 50 GKAA Cc1ccc(C(=O)CCC(=O)N[C@@H]2CCC(C)(C)C[C@H]2c2ccccc2)s1 1875329097 DJYPXKAISMJVFZ-RBUKOAKNSA-N 383.557 5.498 0 50 GKAA Cc1cccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)c1 673017 XGFMFXZBGFMIJL-UHFFFAOYSA-N 382.419 5.191 0 50 GKAA Cc1c(C(=O)Nc2nnc(SCc3ccccc3F)s2)oc2ccccc12 1142338 QDXZXPVGIWQPHO-UHFFFAOYSA-N 399.472 5.276 0 50 GKAA CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 1532125 VAIZTNZGPYBOGF-CYBMUJFWSA-N 383.366 5.003 0 50 GKAA biogenic,in-vitro CC(=O)Nc1cccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1 2867727 KRNDHXBSWCLGBX-UHFFFAOYSA-N 385.423 5.014 0 50 GKAA COC(=O)c1c(NC(=O)CCc2ccccc2)sc(C)c1-c1ccccc1 2872128 RLJRCHUGKZQNKA-UHFFFAOYSA-N 379.481 5.081 0 50 GKAA CCc1cc(=O)oc2cc(OCc3cccc(Br)c3)c(Cl)cc12 4833554 NZJQGOUDIVPZAQ-UHFFFAOYSA-N 393.664 5.350 0 50 GKAA CCOc1ccc(-c2csc(NC(=O)CCCOc3ccccc3C)n2)cc1 9087865 JHAVYEOOMNQNCF-UHFFFAOYSA-N 396.512 5.315 0 50 GKAA COc1ccc(-c2nc(CN(C)Cc3cccc(C(F)(F)F)c3)c(C)o2)cc1 11815662 MLUBWYNVMVXLAC-UHFFFAOYSA-N 390.405 5.309 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@@H]2CCCN(Cc3cccc(F)c3)C2)n1 20785468 NCLRZGJIQGFIEU-LJQANCHMSA-N 379.454 5.110 0 50 GKAA Cc1ccc(N2CCOC2=O)cc1NC(=O)c1ccc(-c2ccc(F)cc2)s1 175246639 IAYKLLDIBIESMO-UHFFFAOYSA-N 396.443 5.072 0 50 GKAA CCCC[Sn](CCCC)(CCCC)COCCCCO 206550852 RWGIICVHCKXXJY-UHFFFAOYSA-N 393.200 5.164 0 50 GKAA CC(C)=C/C=C\[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC[C@H]12)CO[C@]4(O)C[C@]3(C)O 2332926199 IBUCSLMTZXQXRS-VAMNIIEYSA-N 386.576 5.004 0 50 GKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)o1 677898 INLRNOTWXWTYRE-UHFFFAOYSA-N 387.866 6.413 0 50 GKAA CCOc1ccc(-c2cc(C(=O)NCCc3ccccc3)c3ccccc3n2)cc1 996040 NQKFUWSRXAHQDH-UHFFFAOYSA-N 396.490 5.273 0 50 GKAA biogenic Cc1ccc2nc(NC(=O)c3sc4cccc(Cl)c4c3Cl)sc2c1 1062008 QIKMEXRCADFHBG-UHFFFAOYSA-N 393.320 6.379 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Nc3ccc(Cl)cc3Cl)n2)cc1 1123221 CPXWRDFWVODCFF-UHFFFAOYSA-N 378.284 5.819 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)nn1Cc1cc(Cl)ccc1Cl 2520662 AFQBXGZNXISBJK-UHFFFAOYSA-N 375.255 5.082 0 50 GKAA CCCCOc1c(Cl)cc(C(=O)Nc2ccc(NC(C)=O)cc2)cc1Cl 2855423 ZQXLYAONZDQPSU-UHFFFAOYSA-N 395.286 5.383 0 50 GKAA Cc1cccc(-c2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)c1 2868598 RRODJVTXUFMUKJ-UHFFFAOYSA-N 385.492 5.218 0 50 GKAA CCOc1ccccc1OCCCOc1ccc(Cl)cc1Br 2985032 PLLOWYGUSLNMBZ-UHFFFAOYSA-N 385.685 5.349 0 50 GKAA Brc1ccc(-c2csc(Nc3cccc4ccccc34)n2)cc1 3177269 APPGDUDQEYEQGA-UHFFFAOYSA-N 381.298 6.469 0 50 GKAA biogenic Brc1ccc(C2=NN(c3ccccc3)[C@@H](c3cccs3)C2)cc1 4021030 OXRJNZPSRSCDCT-GOSISDBHSA-N 383.314 5.866 0 50 GKAA CC(C)[C@@H](C)/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 4097813 OILXMJHPFNGGTO-ZAUYPBDWSA-N 398.675 7.411 0 50 GKAA in-vitro O=C(CCCOc1ccc(Cl)cc1Cl)Oc1cccc(Cl)c1Cl 4992247 FSHJRDDWNOKDOA-UHFFFAOYSA-N 394.081 6.065 0 50 GKAA Cc1ccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)cc1 5050029 FRKCGLROLPXYPB-UHFFFAOYSA-N 375.472 5.674 0 50 GKAA C[C@@H]1C[C@@H]1C(=O)N1C[C@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@H]1C 252457536 PWDFWLXWUXDPRO-KJWYOANISA-N 378.903 5.512 0 50 GKAA CCCCCc1ccc(OC(=O)[C@H]2CC[C@@H]([C@H]3CC[C@H](CCC)CC3)CC2)cc1 1857777599 QDZHKLQGOIWETL-ZKXXNWRKSA-N 398.631 7.738 0 50 GKAA CC(C)Oc1cccc(-c2cc(C(=O)Nc3ccncc3)c3ccccc3n2)c1 648216 SKADUYPXQKEGFT-UHFFFAOYSA-N 383.451 5.336 0 50 GKAA in-vitro CC[C@@H](C)C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 692804 GEVFGUDAKITLLH-MRXNPFEDSA-N 397.478 5.446 0 50 GKAA COc1cccc(OC)c1C(=O)Nc1cc(-c2nc3ccccc3o2)ccc1C 1063640 QYOSTFXAOVSRQZ-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA biogenic Cc1c(O)ccc([C@@]23CCC[C@@H]2C2(CCCC2)c2ccc(O)c(C)c2O3)c1O 1079804 QYRVEVBLKHVGPQ-YKSBVNFPSA-N 380.484 5.320 0 50 GKAA O=C(CSc1nc2ccccc2n1Cc1ccccc1)c1ccc(F)cc1 1111662 LWBCEEFPZPQCBV-UHFFFAOYSA-N 376.456 5.199 0 50 GKAA O=C(Oc1cccc(-c2cnc3ccccc3n2)c1)c1ccc(Cl)cc1Cl 2079057 YHYSQRISISYERP-UHFFFAOYSA-N 395.245 5.823 0 50 GKAA COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1F 4199443 AEVXTBIXYOCVNH-OAQYLSRUSA-N 380.850 5.843 0 50 GKAA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)Nc2ccccc2)cc1 4724768 PYOTXVJVEPUUQB-MSUUIHNZSA-N 379.463 5.500 0 50 GKAA O=c1oc2ccccc2c2c1C(c1ccccc1)c1c(c3ccccc3oc1=O)O2 4834316 PEWKLAOLUAHLOK-UHFFFAOYSA-N 394.382 5.185 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3cc(Cl)ccc3n2)s1 6614131 FBIBHSOHGUQHOY-UHFFFAOYSA-N 393.899 5.250 0 50 GKAA Cc1ccsc1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 11937796 WQOJFDSINWSVDQ-UHFFFAOYSA-N 383.605 5.108 0 50 GKAA COc1cc(CNc2ccccc2NC(=O)OC(C)(C)C)ccc1OC(C)C 225647350 XXNYTVVNLNPZAW-UHFFFAOYSA-N 386.492 5.442 0 50 GKAA COCC1(CNCc2cccc(Oc3cccc(C(F)(F)F)c3)c2)CCC1 1506395927 PQQFXUXGZJXXJW-UHFFFAOYSA-N 379.422 5.404 0 50 GKAA Cc1ccc(Oc2ccc(Cl)cc2CNc2ccnc(N(C)C)n2)cc1C 1776004867 OXXCZQIMYQZLKP-UHFFFAOYSA-N 382.895 5.217 0 50 GKAA COc1ccc(-c2cc3ccc(OCc4ccc(F)cc4F)cc3oc2=O)cc1 1078877 FMQGYKWHXYLSHH-UHFFFAOYSA-N 394.373 5.326 0 50 GKAA COC(=O)[C@H]1CC(c2ccccc2)=C(c2ccccc2)C[C@H]1C(=O)c1ccccc1 1198999 HKRLJTSVUMUEAR-RPBOFIJWSA-N 396.486 5.680 0 50 GKAA Cc1nc(SCc2ccc(Cl)cc2Cl)nc(O)c1Cc1ccccc1 2350402 FDHQSXVBWGOTGG-UHFFFAOYSA-N 391.323 5.681 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)Oc1cc(Cl)ccc1Cl 4760300 BIJGVJURYFBKEP-UHFFFAOYSA-N 384.568 6.277 0 50 GKAA O=C(Nc1ccc(Cl)cc1)[C@@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1 4956604 XLJYVXKBSGBOFL-QZTJIDSGSA-N 389.282 5.153 0 50 GKAA O=C(Cc1ccccc1)Nc1cccc(-c2nc3c(ccc4ccccc43)o2)c1 5063759 JVJRPNKHFRHGKF-UHFFFAOYSA-N 378.431 5.829 0 50 GKAA CCCCCOc1ccc(C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)cc1 6635285 ICYYXZJGDRILSD-UHFFFAOYSA-N 397.500 5.035 0 50 GKAA O=C(CCNc1ccc(Cl)c(Cl)c1)c1ccc(C2CCCCC2)cc1 6863226 RCVGKSVNUNKQNX-UHFFFAOYSA-N 376.327 6.726 0 50 GKAA C[C@@H]1CCCCN1C(=O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1 20606869 NEGLCUIUAGSGNP-GFCCVEGCSA-N 393.434 5.120 0 50 GKAA CN(Cc1cc(Cl)ccc1Cl)N1C(=O)[C@@H](c2ccccc2)c2ccccc21 101358032 DOCLWKQRKVHLER-NRFANRHFSA-N 397.305 5.519 0 50 GKAA CCc1ccc([C@H]2CCCCCN2C(=O)c2sc(-c3ccccn3)nc2C)o1 170635265 KTDQFZRHYOYZEW-GOSISDBHSA-N 395.528 5.426 0 50 GKAA CC(=O)Nc1cccc(Oc2ncnc3scc(-c4ccc(C)cc4)c23)c1 628277 HMZZFOVSCIUKIC-UHFFFAOYSA-N 375.453 5.417 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c1ccc1ccccc12 638872 XAUUBXCFULIFHT-UHFFFAOYSA-N 377.827 5.154 0 50 GKAA O=C(Nc1ccc(Cl)cn1)c1ccc(COc2cccc3ccccc23)cc1 673128 VCSWTRQWZTYWKX-UHFFFAOYSA-N 388.854 5.720 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C(C)=O)c1-c1ccccc1 855394 XRKXBOVEHVOALI-UHFFFAOYSA-N 393.464 5.047 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1 1155241 ZMESBSMIEAMLFH-UHFFFAOYSA-N 389.842 6.306 0 50 GKAA Cc1cc(OCCOC(=O)Nc2c(Cl)cccc2Cl)cc(C)c1Cl 1753766 NMQUKUPZUJQNIR-UHFFFAOYSA-N 388.678 5.891 0 50 GKAA CCCOc1ccc(NC(=O)c2c(-c3c(F)cccc3Cl)noc2C)cc1 2240295 AZGRLFOBYIOXIY-UHFFFAOYSA-N 388.826 5.484 0 50 GKAA Brc1ccc(-c2ccc(-c3ccc(Br)cc3)cc2)cc1 2564523 VAIPJQIPFPRJKJ-UHFFFAOYSA-N 388.102 6.546 0 50 GKAA in-vitro O=C(NCc1ccc(Cl)cc1)/C(=C/c1ccccc1Cl)c1ccccc1 4819506 UCGMIUPZXLXPON-XSFVSMFZSA-N 382.290 5.850 0 50 GKAA Cc1ccc(O)c([C@@H](CC(=O)NCc2ccccc2Cl)c2ccccc2)c1 5059481 BPOKFAKORYVHMA-IBGZPJMESA-N 379.887 5.192 0 50 GKAA CC(C)(C)C(=O)Nc1cccc(NC(=O)c2sc3ccccc3c2Cl)c1 12138530 OKAKZXHEZSHNJT-UHFFFAOYSA-N 386.904 5.792 0 50 GKAA COc1ccc(-c2cs/c(=N\c3ccccc3)n2CCc2ccccc2)cc1 100787778 ZCNBCCXCKBSEDU-IZHYLOQSSA-N 386.520 5.700 0 50 GKAA O=C(O)c1ccc2c(c1)nc(/C=C/c1cc(Cl)cs1)n2-c1ccccc1 1777683189 DTINRIFDOJBIMY-VQHVLOKHSA-N 380.856 5.609 0 50 GKAA CC[C@@H](C)Oc1cc(CNc2ccccc2N2C[C@H]3CC[C@H]2C3)ccc1OC 1875268874 YCBONRZCQMVQLI-HOJAQTOUSA-N 380.532 5.473 0 50 GKAA C[C@]1(Cc2ccc(F)c(F)c2)CCCN1C(=O)Nc1cccc(C(F)(F)F)c1 1875306218 XLYRSKXEYYIJSE-LJQANCHMSA-N 398.375 5.613 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)Nc1ccc(CN(CC)CC)cc1 2325863075 UMILNPPTPKSECV-UHFFFAOYSA-N 378.516 5.870 0 50 GKAA O=c1n(Cc2ccc(C3CCCC3)cc2)ccn1-c1ccc(Br)cc1 2325863258 BRBDJCYMGBVZQT-UHFFFAOYSA-N 397.316 5.107 0 50 GKAA O=C(Nc1ccccc1C(=O)NCc1ccco1)c1ccc(-c2ccccc2)cc1 639849 VQKWLBNRGGWDBS-UHFFFAOYSA-N 396.446 5.129 0 50 GKAA CC(=O)Nc1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 834948 OFSGUWYEVRUWRR-UHFFFAOYSA-N 381.229 5.369 0 50 GKAA O=C(Nc1cccc(-c2csc(NCc3ccccc3)n2)c1)c1ccccc1 888683 FABBEEVREGJVSW-UHFFFAOYSA-N 385.492 5.675 0 50 GKAA O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccccc1Br 1054984 GKPMYUZZHZMCKV-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA COc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)n1C 1077050 IAOLNMLBEGJPOO-UHFFFAOYSA-N 380.300 5.090 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)Cc4ccccc4)ccc3o2)cc1Cl 1146376 RFXSKMNHYTVMQV-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc4ccccc4c3)ccc12 1153611 BNWVANKGMOFWOH-UHFFFAOYSA-N 386.447 5.469 0 50 GKAA Cc1sc2ncnc(SCC(=O)c3ccc(Br)cc3)c2c1C 1177289 RRKRUAVPWCQJLT-UHFFFAOYSA-N 393.331 5.046 0 50 GKAA CCCCOC(=O)c1ccc(OC(=O)Nc2cccc(Cl)c2Cl)cc1 2173750 PJZJVQVHWBZKDI-UHFFFAOYSA-N 382.243 5.561 0 50 GKAA CC1(C)COP(=O)([C@H](Nc2ccc(Cl)cc2)c2ccc(O)cc2)OC1 2810185 DYULQBDJAKGKSP-KRWDZBQOSA-N 381.796 5.422 0 50 GKAA Cc1ccc(N(Cc2cccs2)C(=O)[C@H](C)Oc2ccc(Cl)c(C)c2)cc1 8586665 GLYXEFARIOPJHB-KRWDZBQOSA-N 399.943 6.019 0 50 GKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1ccncc1 17080440 MPBQWSSHIUWGBS-UHFFFAOYSA-N 393.541 5.084 0 50 GKAA CC(C)CCC[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 59106580 IZVFFXVYBHFIHY-HJFHXHLKSA-N 386.664 7.389 0 50 GKAA CN(C)C(=O)C[C@H]1CCc2cc(OCc3ccc(-c4ccccc4)cc3)ccc2C1 116541717 IUSJPOYRHUNWNA-NRFANRHFSA-N 399.534 5.516 0 50 GKAA Fc1cc([C@H]2OCC[C@H]2c2nc(-c3cccc(Cl)c3)no2)ccc1Cl 225564846 SLTKSDVPVCMXQS-CZUORRHYSA-N 379.218 5.428 0 50 GKAA 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[C@]12C 257355552 BEQJXDZPPMABOO-LFXIAIQGSA-N 388.592 5.372 0 50 GKAA COc1cccc(-c2[nH]c3ccccc3c2[C@@H]2CCC(=O)N2Cc2ccccc2)c1 334163486 UOUBGLZERMMHII-QHCPKHFHSA-N 396.490 5.707 0 50 GKAA O=C(O)[C@@H](CCCc1ccccc1)Oc1ccccc1OCc1ccccc1 498051099 QCCNGXAHIGEJIA-HSZRJFAPSA-N 376.452 5.121 0 50 GKAA Cc1ccc(Nc2ncc(-c3ccc(Cl)c(OC(F)(F)F)c3)cn2)cc1 1775997622 MSULNMVSAKONMP-UHFFFAOYSA-N 379.769 5.748 0 50 GKAA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(F)cc1 1875305930 MZCFTXXAEBYQSL-LJQANCHMSA-N 380.385 5.474 0 50 GKAA CC(C)N(C(=O)Cn1c(COc2ccccc2)nc2ccccc21)c1ccccc1 857498 LEXLBOPEEBBGSW-UHFFFAOYSA-N 399.494 5.057 0 50 GKAA COc1ccc(CNC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1 1078365 ADSNWTZMTUTNKW-UHFFFAOYSA-N 377.509 5.226 0 50 GKAA CCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3F)c(Cl)c2)C1=O 1104127 QAUVWZLHTKKFBS-YVLHZVERSA-N 391.851 5.114 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)CSCc1ccccc1Br 1170002 AYVVEONDNYWECE-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA O=C(COc1cccc2c(OCC(=O)c3ccccc3)cccc12)c1ccccc1 1406978 VSYVWMUMNCMTRV-UHFFFAOYSA-N 396.442 5.363 0 50 GKAA CCc1ccc(-c2cc(C(=O)NC[C@@H]3CCCO3)c3cccc(Cl)c3n2)cc1 1459191 CRTIONKAMFIRQO-KRWDZBQOSA-N 394.902 5.026 0 50 GKAA CCOc1cc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)ccc1O 2220070 KRVSBZUFHJGKCY-NRFANRHFSA-N 394.858 5.215 0 50 GKAA Cc1nc2cc(NC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc2s1 2271398 VSLURDKWHJYALP-UHFFFAOYSA-N 380.557 6.452 0 50 GKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1F 2851252 GBDFPLASSDGWJB-SECBINFHSA-N 388.689 5.361 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1OC 2867764 VJQITKIXPCLOJR-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA COc1cccc(OC)c1OCCCCOc1c(C)cc(Cl)cc1Cl 2986996 MTAQPYGMFPBGLN-UHFFFAOYSA-N 385.287 5.557 0 50 GKAA COc1ccc([C@@H]2CCN(Cc3cccc(C)n3)c3ccccc3S2)cc1C 11783230 HCZMXHJKAGMLRU-QHCPKHFHSA-N 390.552 5.951 0 50 GKAA Fc1ccccc1Cn1ccc(NC(=S)Nc2cc(Cl)ccc2Cl)n1 13329359 JZUNUAMFUUYVMG-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(C)s2)C3)cc1 14954343 VHDWJDYFGYRJFF-UHFFFAOYSA-N 395.524 5.135 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@@H]5CC=C6C=CCC[C@]6(C)[C@H]5CC[C@]34C)N2C1 253623583 MVUKDQDMGIMFPT-MSSCTFIDSA-N 379.632 6.460 0 50 GKAA C[C@H](C(=O)Nc1cc(Cl)cc(Cl)c1)N1C(=O)c2cccc3cccc1c23 1059288 HAPJSAAEZQWSJX-LLVKDONJSA-N 385.250 5.134 0 50 GKAA Nc1ccc(-c2ccc(N3C(=O)c4cccc5c(Cl)ccc(c45)C3=O)cc2)cc1 1204240 COTJAYMPEFEVQJ-UHFFFAOYSA-N 398.849 5.543 0 50 GKAA O=C(Nc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1)c1ccccc1F 2867204 BTAGLBXZXLBZCD-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA Cc1ccc([C@@H](CCNCc2ccc3c(c2)OCO3)[C@H]2CCOC(C)(C)C2)cc1 2999345 SITWCUIJMOZYAD-FCHUYYIVSA-N 395.543 5.192 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccccc2OC)[C@@H]2CCOC(C)(C)C2)cc1 4027189 DBOUKUPGIYVACZ-IFMALSPDSA-N 397.559 5.173 0 50 GKAA biogenic COc1ccc(/C=C/C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1 4712909 ZJJZYZVTHYJNOT-ISCXVPHLSA-N 398.506 5.687 0 50 GKAA CCN(CC)[C@H](C)CCCNP(=O)(Oc1ccccc1)Oc1ccccc1 6891387 KDGBSOXNRBWLFN-LJQANCHMSA-N 390.464 5.353 0 50 GKAA Cc1ccc(C)c(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)c1 6965444 ATXZVMPLUBSRDW-UHFFFAOYSA-N 384.936 5.319 0 50 GKAA Cc1ccc(Cn2ccc(NC(=S)Nc3cccc(Cl)c3Cl)n2)cc1 13330860 ZDOCZNFHZVUTSQ-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)Cc1ccccc1Cl 13786127 BEWVWNGYSGPFME-BEDYVLDCSA-N 391.942 5.726 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 16952254 GPXIDAWDPZQTOS-AFAKZROOSA-N 384.648 7.597 0 50 GKAA CC[C@H](C)N(C(=O)c1ccccc1C(=O)N([C@@H](C)CC)[C@H](C)CC)[C@@H](C)CC 17079386 NKNQWASGLFAYAL-LWYYNNOASA-N 388.596 5.765 0 50 GKAA Cc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1Cl 19812591 ZLSQHFOTCCOYBT-UHFFFAOYSA-N 390.914 5.459 0 50 GKAA COc1ccc2c(c1)[C@@H]([C@@H](C(C)=O)C(=O)c1ccc(F)cc1)c1ccccc1O2 36108137 OYEXVKZVJRZALD-PKTZIBPZSA-N 390.410 5.160 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@]12C 43758328 TTXJJFWWNDJDNR-FSTQJMPUSA-N 382.632 7.373 0 50 GKAA Cc1noc2ccc(-c3c(-c4ccccc4)ncn3C[C@H](C)n3ccnc3)cc12 65403595 ATILAKHANSHOJW-INIZCTEOSA-N 383.455 5.124 0 50 GKAA CC(C)(C)OC(=O)Nc1cccc(Nc2nc(Cl)ncc2C(F)(F)F)c1 145387167 LEKSPBMQHCLAEB-UHFFFAOYSA-N 388.777 5.239 0 50 GKAA CCCC[C@H](CC)COB(OC[C@@H](CC)CCCC)OC[C@@H](CC)CCCC 169808258 DLVYHYUFIXLWKV-HJOGWXRNSA-N 398.481 7.670 0 50 GKAA Cc1nc(-c2ccccc2)c(NC(=O)c2c(F)cc(C(F)(F)F)cc2F)s1 463707644 PBPZGOCRHDISKI-UHFFFAOYSA-N 398.356 5.668 0 50 GKAA Cc1sc2nc(-c3cccnc3)nc(Nc3ccc([C@H](C)N)cc3)c2c1C 1875359944 UJXBPDAONBROBB-ZDUSSCGKSA-N 375.501 5.133 0 50 GKAA CCCCCCOc1cccc(CNc2ccc(C)c(OCCCCCO)c2)c1 2325875382 PPVLLJKPZVAHEJ-UHFFFAOYSA-N 399.575 6.108 0 50 GKAA S=C(Nc1ccc(Br)cc1)Nc1ccc(Br)cc1 641746 RQVXFYAPGIMASB-UHFFFAOYSA-N 386.112 5.021 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)c3ccccc3n2)cc1 859795 UZCFLHVRIKXPGC-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(C)cc(C)c4o3)ccc2C)cc1 1152289 HWGHUODXBWTYFN-UHFFFAOYSA-N 386.451 5.681 0 50 GKAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)C[C@H]21 1204138 CFQPOWRJAPPJEW-OAQYLSRUSA-N 398.462 5.238 0 50 GKAA biogenic CC(C)Oc1ccc(CNCC[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1 2101956 AQHXOJGUVWTVFI-VWLOTQADSA-N 381.560 5.481 0 50 GKAA biogenic Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)O[C@H](C)C(=O)c1ccccc1 2312914 PMSKJEIGIASZKE-GOSISDBHSA-N 395.458 5.638 0 50 GKAA CCCCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OC)c1 2846029 AKYFKJGOZDEYIR-UHFFFAOYSA-N 396.300 5.066 0 50 GKAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(C)cc1Br 2855090 MAIPJEZPRIEQQJ-UHFFFAOYSA-N 385.714 5.228 0 50 GKAA COc1cccc(OC)c1OCCCCn1c2ccccc2c2ccccc21 2990864 DNPCZQCZYQLLLC-UHFFFAOYSA-N 375.468 5.671 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 4906285 YGFXFSWPHFPDKY-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA COc1ccc(C(=O)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1 5073030 HVSMCUWONYICPL-UHFFFAOYSA-N 394.814 5.115 0 50 GKAA Cc1ccc(C)c(NC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)c1 6787913 YDWROZWCDQLKCF-UHFFFAOYSA-N 387.870 5.819 0 50 GKAA O=C(C1CCC1)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 12149217 QBOXNAVDLIIEBJ-UHFFFAOYSA-N 383.557 5.441 0 50 GKAA CC(C)Oc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)cc1 12705152 RACBDFLDLNZJBH-IBGZPJMESA-N 398.522 5.244 0 50 GKAA Fc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1 13330433 CWLRYFJONGKYFW-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA CCCCOc1ccc2c(c1)Oc1cc(O)ccc1[C@@]21OC(=O)c2ccccc21 22053742 UMLSFGLXYOSGJH-XMMPIXPASA-N 388.419 5.139 0 50 GKAA in-vitro COC(=O)c1ccc(NC(=O)N2CCCCC[C@H]2c2ccc(Cl)cc2)cc1 35561740 NCIZOYSSBAAWFQ-IBGZPJMESA-N 386.879 5.276 0 50 GKAA CCCc1cc(C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C2CCCCC2)no1 95523102 DATRJRRMFFFMPM-QHCPKHFHSA-N 391.515 5.428 0 50 GKAA COc1ccccc1[C@@H]1C[C@H]1C(=O)Nc1ccc(C)cc1-c1nc2ccccc2[nH]1 110243520 CQJJITORTUQAOB-ZWKOTPCHSA-N 397.478 5.289 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(F)c2)cc1 248382275 WJKXCLMSYAMXOX-UPVQGACJSA-N 388.442 5.467 0 50 GKAA O=C(Nc1nccs1)[C@@H](Sc1ccc2ccccc2n1)c1ccccc1 334162611 CMSSBRSIXLSSDU-SFHVURJKSA-N 377.494 5.163 0 50 GKAA CC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1Br 704122 UMQXRVBMVQYHNN-UHFFFAOYSA-N 375.243 5.086 0 50 GKAA O=C(NCCC1=CCCCC1)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 1073697 HIUYWXXNDDLCSD-UHFFFAOYSA-N 391.902 5.571 0 50 GKAA Cc1ccc(C(=O)[C@@H]2CN(c3ccccc3)C[C@H]2C(=O)c2ccc(C)cc2)cc1 1398597 XWHXKKJAIPNYTI-DNQXCXABSA-N 383.491 5.122 0 50 GKAA Cc1cc(OC(=O)Nc2c(Cl)cccc2Cl)c(Cl)c(C)c1Cl 1753732 MEUWHEUIWIKFNB-UHFFFAOYSA-N 379.070 6.528 0 50 GKAA CCc1cccc(C)c1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 1768769 MHPUKETVEZXQCJ-UHFFFAOYSA-N 387.523 5.901 0 50 GKAA COc1ccc(CNCC[C@@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)cc1 4808936 AKQUMANZBQUAEU-REWPJTCUSA-N 385.523 5.303 0 50 GKAA CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1 6717791 HEKAIDKUDLCBRU-UHFFFAOYSA-N 399.519 5.995 0 50 GKAA investigational Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1ccco1 12593264 VNSSZPJKXKBICO-UHFFFAOYSA-N 379.410 5.009 0 50 GKAA CCn1c(SCc2cccc(Br)c2)nnc1C1CCCCC1 17077689 OPGOLWYNNSPRBY-UHFFFAOYSA-N 380.355 5.401 0 50 GKAA CCCn1nc(C)c2c(C(F)(F)F)cc(-c3ccc(Cl)c(Cl)c3)nc21 20605830 MPOHXBWVTXLAJJ-UHFFFAOYSA-N 388.220 6.142 0 50 GKAA COc1ccc([C@@H]2C=C(c3ccc(-c4ccccc4)cc3)Nc3ncnn32)cc1 101084404 GKMQPALIGRTFDM-QHCPKHFHSA-N 380.451 5.010 0 50 GKAA CN(Cc1ccccc1Cl)C(=O)Nc1ccccc1-c1ncc2n1CCCC2 225522851 RLWVYICPWRGZPP-UHFFFAOYSA-N 394.906 5.204 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCC(=O)[C@]4(C)[C@@H]3CC[C@]12C 257350658 YZAKUXKVXMKKGC-MJJQCPEFSA-N 386.664 7.677 0 50 GKAA CCO[C@@H](c1ccc2c(c1)CN(C(=O)[C@H]1CC=CCC1)CCO2)C1CCCCC1 299775749 IRGUMWWMZOXVSI-GBXCKJPGSA-N 397.559 5.422 0 50 GKAA COc1ccc(-c2csc(NC(=O)c3ccccc3)c2C(=O)OC(C)C)cc1 668994 DPPBMYVZWPPCHD-UHFFFAOYSA-N 395.480 5.241 0 50 GKAA CC(=O)N1C[C@H](c2cnc(-c3ccccc3)c(C)c2)C=C(C)[C@H]1c1ccccc1 678467 OWKLUUUEZDCPRP-RSXGOPAZSA-N 382.507 5.690 0 50 GKAA CCC(=O)N(CC[C@@H](c1ccccc1)[C@H]1CCOC(C)(C)C1)Cc1ccccc1 856832 PTLGSTJFEDOYDA-ZEQRLZLVSA-N 393.571 5.804 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)NC1CCCCC1 1003956 MAKNLIIFMCXOME-UHFFFAOYSA-N 386.495 5.084 0 50 GKAA CCc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1 1071460 USFQTWXSRUTIAI-UHFFFAOYSA-N 392.409 5.149 0 50 GKAA COc1ccc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1 1186511 FLVUIQLNMAHQQK-UHFFFAOYSA-N 386.476 5.738 0 50 GKAA O=Cc1cn(CCCOc2ccccc2Cl)c2ccc(Br)cc12 2178254 AILAINQKYBFIKG-UHFFFAOYSA-N 392.680 5.339 0 50 GKAA CCc1ccccc1NC(=O)c1c(Oc2ccc(F)cc2)nc(C)c(Cl)c1C 2192402 YXNMCBCBEMMZKL-UHFFFAOYSA-N 398.865 6.098 0 50 GKAA CCCCCCc1ccc(-c2ncc(-c3ccc(Br)cc3)cn2)cc1 2494279 KGBKQWZOVQOSRB-UHFFFAOYSA-N 395.344 6.696 0 50 GKAA CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1Nc1ccc(Cl)cc1 3469647 GWPBNFLZHYKTPG-UHFFFAOYSA-N 375.255 5.909 0 50 GKAA CCCc1nc(N(CCC)CCC)c2sc(=S)n(-c3ccccc3)c2n1 3629015 XCISQLHXVHIKGH-UHFFFAOYSA-N 386.590 5.790 0 50 GKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN21 4853965 PDHQBASMXKWODR-NZQKXSOJSA-N 388.854 5.093 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2OC32CCCC2)cc1 5894603 ZORMMXJRPLBHJU-SFHVURJKSA-N 391.273 5.946 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)C1CCOCC1 12056640 JAYZXUSBPCTLMJ-UHFFFAOYSA-N 378.472 5.053 0 50 GKAA O=C1CC[C@H](N2CCC[C@@H](c3ccccc3)C2)CCN1Cc1ccccc1Cl 14984352 KTSHULMOZSFPSP-IRLDBZIGSA-N 396.962 5.101 0 50 GKAA COc1ccc(F)c(-c2nc(CN3CCC[C@@H](c4ccccc4)C3)c(C)o2)c1 20534571 MWYHHZQJYKGZMG-GOSISDBHSA-N 380.463 5.177 0 50 GKAA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)/C(=C/c3ccc(F)cc3)C[C@H]12 20607838 VTBAPUUHNSNVFF-OJDLWFJTSA-N 392.514 5.745 0 50 GKAA C[C@H]1C(C2=NN=C(c3ccc(Cl)cc3)[C@H]2C)=NN=C1c1ccc(Cl)cc1 25585868 WNFRVPGJIFLLMJ-VXGBXAGGSA-N 383.282 5.283 0 50 GKAA CCN(CC)CCOC(=O)c1ccccc1Nc1cccc(Cl)c1Cl 96026958 IEOMJUUTNGAKJE-UHFFFAOYSA-N 381.303 5.236 0 50 GKAA Cc1ccc(C(C)C)c(Oc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c1 100648054 LFBAZESJCHVKCG-DODAUVCRSA-N 387.479 5.222 0 50 GKAA CCCC[C@@H](CC)CN1CN(C[C@H](CC)CCCC)CC(C)(NCC(C)C)C1 101174115 OJLULESONDKAAN-DNQXCXABSA-N 395.720 5.999 0 50 GKAA CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 263615662 DNVPQKQSNYMLRS-RBTLGCLTSA-N 396.659 7.331 0 50 GKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)c2ccccc2Cl)cc1 637816 QQNUGZJKIFNWSW-JOCHJYFZSA-N 398.911 5.436 0 50 GKAA CCOc1ccc(NC(=O)[C@H]2CC2(c2ccccc2C)c2ccccc2C)cc1 1186918 ORCKLCYORFJRSS-XMMPIXPASA-N 385.507 5.647 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1 1210595 BSXWVXFSYZFFGQ-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1 1212979 UMYYWFLRZHTFID-UHFFFAOYSA-N 378.815 5.166 0 50 GKAA CCc1ccccc1NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2 1214108 BIVPVLZOGZCSAR-UHFFFAOYSA-N 396.537 5.365 0 50 GKAA CC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@@H](C(C)C)C1)Cc1ccco1 1321647 QZAKTTPJCPDBEO-RPWUZVMVSA-N 383.532 5.100 0 50 GKAA biogenic CCOC(=O)c1ccccc1-c1csc(Nc2ccc(Cl)c(Cl)c2)n1 1389419 YUGZCIFBTDNZNA-UHFFFAOYSA-N 393.295 6.037 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Nc3cccc(OC)c3)c3ccccc3n2)cc1 2738429 RPTKKHLWMMVIQC-UHFFFAOYSA-N 398.462 5.561 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@@H](C)CCc1ccccc1 2773865 UDZVRFKKMZINGU-IBGZPJMESA-N 394.518 5.961 0 50 GKAA C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1F 2851251 GBDFPLASSDGWJB-VIFPVBQESA-N 388.689 5.361 0 50 GKAA CCCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 2951137 KKFIWBLBDUDETR-UHFFFAOYSA-N 390.414 5.675 0 50 GKAA Clc1ccc(OCCOc2cccc3cccnc23)c(Br)c1 2985623 HEMJTVNWIDVVRN-UHFFFAOYSA-N 378.653 5.109 0 50 GKAA COc1ccc(CNCC[C@H](c2ccc(F)cc2)[C@H]2CCOC(C)(C)C2)cc1 4808938 AKQUMANZBQUAEU-NZQKXSOJSA-N 385.523 5.303 0 50 GKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1cccc(C)c1 4948088 NTTTYIQZEJEBOM-UHFFFAOYSA-N 394.559 6.070 0 50 GKAA CC[C@H](C)c1ccc([C@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)cc1 6954633 BEVLOSIZMHUTQF-STQMWFEESA-N 381.372 6.555 0 50 GKAA Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cccc(Cl)c1 17078611 KXLGQYBGMHMKRN-UHFFFAOYSA-N 384.719 5.735 0 50 GKAA CC(C)c1ncc(CN2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)cn1 71614120 MXYBYEURVNATAU-SFHVURJKSA-N 391.481 5.464 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC[C@H]2O 245238161 FBKABQAUROQJTI-QTSKSODFSA-N 376.581 5.302 0 50 GKAA biogenic CCCc1c(C(=O)OC[C@@H]2CCc3ccccc3C2)cnn1-c1ccccc1C 1875343089 PLKYEIKBJDHRGR-LJQANCHMSA-N 388.511 5.095 0 50 GKAA Cc1ccc(-n2c(SCc3ccccc3F)nc3ccccc3c2=O)cc1 633417 WAGGFMLISAALTN-UHFFFAOYSA-N 376.456 5.126 0 50 GKAA CCCc1c2c(nn1-c1cc(Cl)ccc1OC)C[C@H](c1ccccc1)CC2=O 1080640 XCSLDEIABVQKEM-INIZCTEOSA-N 394.902 5.400 0 50 GKAA O=C(Nc1ccccc1C(=O)Nc1ccccc1Cl)c1ccccc1Cl 1081643 CUOULEQFVMNUKI-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccc(Br)o2)c2ccccc2)cc1 1165249 FTLXEHLCVZHOBB-LJQANCHMSA-N 399.240 5.132 0 50 GKAA CCCCn1nc(NC(=O)c2cccc(Cl)c2)c2cc3cccc(C)c3nc21 2352320 IDWHILMZJKAYCR-UHFFFAOYSA-N 392.890 5.599 0 50 GKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cccc(OCc2ccccc2)c1 2950521 CQLJTWPKYDZNTK-UHFFFAOYSA-N 387.357 5.417 0 50 GKAA COc1ccc([C@@]2(C)CCc3oc4ccc(Cl)cc4c3-c3oc(C)cc32)cc1 3846785 AKQYTWNPENOPLR-XMMPIXPASA-N 392.882 6.915 0 50 GKAA biogenic C(=C/[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1)\c1ccccc1 4117040 GHXVAYRIKTYMOM-DBVVVMIYSA-N 389.498 6.460 0 50 GKAA CCCCc1ccc(NC(=O)CN(Cc2ccccc2)Cc2ccccc2)cc1 4783874 KGRCYCAXQGOMMZ-UHFFFAOYSA-N 386.539 5.670 0 50 GKAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccc(F)c(OC)c3)oc2C)c1 12297855 JMHZNMKZNYWJIX-NRFANRHFSA-N 396.462 5.143 0 50 GKAA Brc1ccc2nc(Nc3ccccn3)nc(-c3ccccc3)c2c1 17950653 SKFAMBINCZOSEZ-UHFFFAOYSA-N 377.245 5.198 0 50 GKAA COC[C@@H](C)Oc1ccc(CN(C(=O)/C=C/c2cccs2)C2CCCC2)cc1 20918777 OHEGBGLZKLDQEY-KAUXGEHWSA-N 399.556 5.146 0 50 GKAA CC(C)c1cccc(C(C)C)c1NCCNc1c(C(C)C)cccc1C(C)C 33799789 RVMDHNMIJJBYQG-UHFFFAOYSA-N 380.620 7.704 0 50 GKAA in-vitro C[S@](=O)Cc1cccc(NCc2ccc(-c3ccc(Cl)c(Cl)c3)o2)c1 134196546 XHCSTPVHPHNYRI-RUZDIDTESA-N 394.323 5.744 0 50 GKAA Cc1ccc([C@H](O)c2ccccn2)cc1NCc1csc(-c2cccs2)n1 225836322 LMWRTXIFMCAQJD-FQEVSTJZSA-N 393.537 5.269 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC(=O)C[C@]4(C)[C@H]3CC[C@@]12C 257349802 RHEVDIMHCWCAIX-PVPGFBABSA-N 386.664 7.677 0 50 GKAA Cc1cc([C@@H]2CCCCN2C(=O)c2cccc(-c3ccc(Cl)cn3)c2)no1 299799222 DUHFLPSBZUPFFK-FQEVSTJZSA-N 381.863 5.066 0 50 GKAA CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(Cl)c(O)c(Cl)c3)ccc21 1875357363 DPLAXILJWWYFOX-UHFFFAOYSA-N 392.326 6.300 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc3ccccc3c2)n2ccc3ccccc3c12 632563 JUNZPXBEPPIEFE-UHFFFAOYSA-N 393.442 5.653 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 1209675 ANKVIRSPZKQTRA-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA Cc1sc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nc1-c1ccc(C(C)C)cc1 2737962 WRLKXLRPWMGSRF-DLBZAZTESA-N 386.517 5.071 0 50 GKAA O=c1oc2cc(OCc3c(F)cccc3F)c(Cl)cc2c2c1CCCC2 2857405 JQFWGIZHVKYPAK-UHFFFAOYSA-N 376.786 5.182 0 50 GKAA CC(C)(C)[C@@H](OP(=O)(Oc1ccccc1)Oc1ccccc1)C(F)(F)F 2900689 LIZRIFAIQWEYEC-MRXNPFEDSA-N 388.322 6.246 0 50 GKAA O=C(CSc1nc2ccccc2[nH]1)Nc1nc2c(ccc3ccccc32)s1 2937215 AXCQKUJQLQBFQT-UHFFFAOYSA-N 390.493 5.057 0 50 GKAA FC(F)(F)c1nc(Nc2cccc(Br)c2)sc1-c1ccccc1 3878406 ALOGVHAADVTNDY-UHFFFAOYSA-N 399.235 6.335 0 50 GKAA CC1CCN(C[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1 4309413 RILSXAOQULQQMZ-KRWDZBQOSA-N 391.342 5.194 0 50 GKAA Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C)c(Cl)c2)cc1Cl 4542676 KDUNDRLGWWASQF-UHFFFAOYSA-N 393.314 5.748 0 50 GKAA O=C(O)CCCCCCCCCCNC(=O)Nc1cccc(C(F)(F)F)c1 4765311 NXLPOPASLUYJHK-UHFFFAOYSA-N 388.430 5.422 0 50 GKAA COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCCCC2)cc1Cl 5068809 CKHIYCUXWDPOBD-UHFFFAOYSA-N 379.287 5.245 0 50 GKAA CSc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3ccc(F)cc3)C2)cc1 15003818 RZYVGFWEPYTLIZ-GOSISDBHSA-N 381.520 5.317 0 50 GKAA FC(F)(F)c1ccccc1-n1c(S)nnc1CSCc1ccccc1 17077953 PEHOAZBVXYUWKI-UHFFFAOYSA-N 381.448 5.008 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCC[C@@H](c2nc3ccccc3o2)C1 20917895 YVZDBPRCBQRKGS-OAHLLOKOSA-N 379.485 5.232 0 50 GKAA O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)NC1CCCCC1 55390954 JGYVDNKABBHFIK-UHFFFAOYSA-N 391.540 5.285 0 50 GKAA Cc1ccc(NC(=O)N(C)[C@@H](C)c2ccccc2)c(-c2nc(C3CC3)no2)c1 175058611 USONTFMCTVMQPI-HNNXBMFYSA-N 376.460 5.147 0 50 GKAA CN(C)P1O[C@H]2CC[C@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1 605655290 LDNJQMOJONDRRB-IUGJHFLASA-N 379.525 5.992 0 50 GKAA O=C(NC1(c2ccccc2)CC1)c1ccccc1SCc1cn2ccccc2n1 2325820652 XFGBEGUQFMRSLU-UHFFFAOYSA-N 399.519 5.046 0 50 GKAA CC[C@@H](Oc1cc(Cl)ccc1Cl)C(=O)N[C@H](C)c1cccc(OC)c1 648388 MIICWRACPJRLMF-SJKOYZFVSA-N 382.287 5.037 0 50 GKAA O=C(COc1ccc2ccccc2c1Br)Oc1ccc(Cl)cc1 676623 OAECHWSXZYLYSW-UHFFFAOYSA-N 391.648 5.240 0 50 GKAA Cc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccccc2Cl)cc1 1194219 NZAOISNWEHHZRD-UHFFFAOYSA-N 375.859 5.299 0 50 GKAA Cc1ccc2nc(-c3cccc(NC(=O)c4ccc5ccccc5c4)c3)oc2c1 1208886 DITFQMQIGXTHMQ-UHFFFAOYSA-N 378.431 6.209 0 50 GKAA O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1)c1ccc(F)cc1 2849297 GCNCEGAAUPGRFZ-IBGZPJMESA-N 384.248 5.108 0 50 GKAA Cc1cccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)c1 4542706 IZCJXSMIQCVMFJ-UHFFFAOYSA-N 384.273 5.589 0 50 GKAA Cc1ccccc1NC(=O)c1ccc(NC(=O)c2cccc3ccccc23)cc1 4855135 FSNPLBBDQLLMFY-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA c1ccc2c(c1)O[C@H](C1CCCCC1)N1N=C(c3ccc4ccccc4c3)C[C@H]21 5740239 QGBHNCUEROOZSZ-AOYPEHQESA-N 382.507 6.290 0 50 GKAA CC1=CC(C)(C)Nc2cc(/C(Cl)=C(\Cl)c3cnc(Cl)nc3)ccc21 16809844 PBDONFBXKWMQPD-FOCLMDBBSA-N 380.706 6.041 0 50 GKAA CC(=O)c1cccc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)n2)c1 19837614 PAURTWYSGJPDCE-AREMUKBSSA-N 395.506 5.222 0 50 GKAA Fc1ccccc1-n1ncc2c(C(F)(F)F)cc(-c3ccc(Cl)s3)nc21 20605354 ICXQPXSJPIFAHA-UHFFFAOYSA-N 397.784 5.960 0 50 GKAA COc1cccc(-c2cc(C(F)(F)F)c3c(C)nn(Cc4ccccc4)c3n2)c1 20616844 FTRUINSJCIZHPV-UHFFFAOYSA-N 397.400 5.482 0 50 GKAA C[C@@H]1Cc2ccccc2N1C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 221967757 FVZLSTRGHJGDBP-OJYSUCSVSA-N 388.349 5.088 0 50 GKAA C[C@@H](c1nc(O)c2c3c(sc2n1)C[C@H](C)CC3)N1CC[C@H]2CCCC[C@H]2C1 253529417 DUPBYVGQDLXOTE-QXSJWSMHSA-N 385.577 5.095 0 50 GKAA O=C(Cc1c(F)cccc1Cl)Nc1ccc(Oc2ccc(F)cc2F)nc1 1875335056 QVSQHEQBPIVIGF-UHFFFAOYSA-N 392.764 5.126 0 50 GKAA Oc1nc(Cc2cccc(C(F)(F)F)c2)nc2sc(C(F)(F)F)cc12 1875338180 PCXSHMKOLZIGAH-UHFFFAOYSA-N 378.297 5.025 0 50 GKAA Cc1cc(O[C@H](C)C(=O)Nc2cccc(Br)c2)cc(C)c1Cl 935625 YXNQQFBHNSYHIW-GFCCVEGCSA-N 382.685 5.125 0 50 GKAA CCOc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1 989557 GLDGCPUMTBKTEX-UHFFFAOYSA-N 394.858 5.243 0 50 GKAA O=C1C[C@@H](c2cccc(F)c2)SC(N(c2ccccc2)c2ccccc2)=N1 1058169 WNEMCPIYTGLFFT-FQEVSTJZSA-N 376.456 5.725 0 50 GKAA CCOc1cc(C=O)cc(Br)c1OCc1c(F)cccc1Cl 1147913 QXCWFNHRKQGODL-UHFFFAOYSA-N 387.632 5.032 0 50 GKAA Cc1cc(OCc2nc(Cc3ccc(Cl)cc3Cl)no2)ccc1Cl 1179353 GLCGTMIWKDEYBH-UHFFFAOYSA-N 383.662 5.508 0 50 GKAA CCOc1ccccc1NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1 2874729 ZPSFDDRQJUKYCD-UHFFFAOYSA-N 375.346 5.616 0 50 GKAA CCCCCC1CCC(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)CC1 3997494 UDZQIABKVDIALT-UHFFFAOYSA-N 399.600 6.650 0 50 GKAA O=c1c2ccccc2nc(SCc2ccccc2)n1-c1ccc(Cl)cc1 4616824 WYECVCVLZHIBLF-UHFFFAOYSA-N 378.884 5.331 0 50 GKAA Clc1cccc(-c2nc(-c3cccc4ccccc34)c(-c3ccccc3)[nH]2)c1 4713531 RZHFCIBSCFCYEE-UHFFFAOYSA-N 380.878 7.217 0 50 GKAA CCN(CC)c1ccc2cc(-c3nnc(-c4ccc(Cl)cc4)o3)c(=O)oc2c1 4754822 GUQCXAWUPHTUID-UHFFFAOYSA-N 395.846 5.010 0 50 GKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(F)cc1)C2 4910698 SOTLXBBRCAPBCP-KRWDZBQOSA-N 397.490 5.645 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2F)cc1 4948418 NBIPPCUYUUOLGG-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA Cc1c(Cc2ccccc2)c(=S)oc2cc3c(cc12)CCC1(CCCCC1)O3 9577318 XMLXNHPOTPHAOO-UHFFFAOYSA-N 390.548 7.089 0 50 GKAA FC(F)(F)c1cc(NC(=S)Nc2cccc(Cl)c2Cl)ccc1Cl 13736922 QIVXRPCHGODIJF-UHFFFAOYSA-N 399.652 6.475 0 50 GKAA Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccc(O)c(Cl)c3)C2)c1 20271731 MMLJEVDZXPTNKX-SFHVURJKSA-N 381.907 5.124 0 50 GKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccc(F)cc3)cc(C(F)F)c12 20615140 CCMXODYPEWZCMM-UHFFFAOYSA-N 391.418 5.313 0 50 GKAA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(F)cc1)[C@@H]2O 118913492 PMEHFZAZGYAERC-VFAPJLIGSA-N 396.546 5.504 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C 257348702 IANFNNPXOUVDGW-JFDBKMBYSA-N 388.680 7.469 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4cc5ccccc5o4)c3)oc2c1 706642 RKQIBFFEUHQDQG-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA CCOc1cccc(-c2cc(C(=O)N3C[C@@H](C)C[C@H](C)C3)c3ccccc3n2)c1 999515 WXSMPQVNAJHCGM-ROUUACIJSA-N 388.511 5.419 0 50 GKAA CCc1ccc(OCc2ccc(C(=O)N3c4ccc(F)cc4CC[C@H]3C)o2)cc1 1083450 XJYKLSVEMHXMQA-MRXNPFEDSA-N 393.458 5.542 0 50 GKAA O=C(Nc1ccc(Cl)c(Br)c1)c1ccc(Cl)cc1Cl 1163883 KQOOPWLUGPAKEL-UHFFFAOYSA-N 379.468 5.662 0 50 GKAA CC(C)c1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccccc1 1298440 MNLRFQXOLRBURQ-UHFFFAOYSA-N 388.467 5.080 0 50 GKAA Cc1ccc(COc2ccc3c(=O)c(-c4ccccc4Cl)coc3c2)cc1 1770837 PKRYAIWMSGOHCA-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA biogenic CCCCOc1cccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1 2315472 HJFIRHVYAFWTAC-UHFFFAOYSA-N 387.439 5.321 0 50 GKAA biogenic Cc1ccc(NC(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 2760059 OURQFDAOKILHNH-UHFFFAOYSA-N 385.492 6.430 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)cc1 2879365 JOSGRZVUOZPCRF-UHFFFAOYSA-N 391.492 5.311 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1)c1cccs1 2979140 LFHGEGLUDLFOIV-UHFFFAOYSA-N 389.263 6.115 0 50 GKAA Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3cc(Cl)ccc3n2)s1 6846756 VJHDBPHCURAMGM-UHFFFAOYSA-N 382.872 5.448 0 50 GKAA COc1ccc2cc(CN(C)Cc3ccon3)c(-c3ccc(Cl)cc3)nc2c1 72418426 IHEBABMLGCQFTH-UHFFFAOYSA-N 393.874 5.184 0 50 GKAA C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C=C12 252694435 KOTBZCSHVIMQNP-UWQCAWALSA-N 385.592 5.201 0 50 GKAA biogenic CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)N[C@@H](C)c1cccc(OC)c1 648384 MIICWRACPJRLMF-SJCJKPOMSA-N 382.287 5.037 0 50 GKAA O=C(Nc1ccc(Br)cc1)c1ccc(COc2ccccc2)cc1 1127653 SAGFQUJAQJLZMZ-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4cccc(C)c4C)c3)nc2c1 1167482 KDKLLBDIERYNFS-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA O=C(CSc1ccc(Cl)cc1Cl)Nc1ccc(Br)cc1 1453690 QMNHARLHBDKFOW-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Cl)c1 2311884 UROUMQPAZXHIPK-IERDGZPVSA-N 376.887 5.932 0 50 GKAA Cc1cccc(C(=O)Nc2c(C)nn(Cc3cccc(C(F)(F)F)c3)c2C)c1 2800068 JSGSLTHMSSSSQU-UHFFFAOYSA-N 387.405 5.128 0 50 GKAA Cc1ccc(C(C)C)c(OCCOCCOc2cccc3ccc(C)nc23)c1 2823365 BXUBHYNLQJZWAK-UHFFFAOYSA-N 379.500 5.449 0 50 GKAA O=S(=O)(Oc1ccc2ccccc2c1)c1cc(Cl)c(Cl)cc1Cl 2979366 IACNFGAEKXILIE-UHFFFAOYSA-N 387.671 5.568 0 50 GKAA CC(=O)c1ccc(OC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 3005154 SXRFPRQJHJVXPG-UHFFFAOYSA-N 381.431 5.632 0 50 GKAA Cn1cc([C@H](CC(=O)c2ccc(C3CCCCC3)cc2)C(=O)O)c2ccccc21 3107942 DMSMXAUCEQPFBK-NRFANRHFSA-N 389.495 5.667 0 50 GKAA CCOc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OCC(CC)CC)c3C)C2)cc1 4912748 UNGTZOJRVVGOIJ-SFHVURJKSA-N 397.515 5.228 0 50 GKAA COCc1ccc(CN2CC[C@H](c3cccc(F)c3)Sc3ccccc32)o1 12152292 YHXMDNMZBLRROU-OAQYLSRUSA-N 383.488 5.809 0 50 GKAA COc1cccc(CN2CCOc3c(cc(-c4ccc(C)cc4)cc3OC)C2)c1 14978513 NOTCHZCISLCBQE-UHFFFAOYSA-N 389.495 5.074 0 50 GKAA CCCCC[C@@H](CC)OC(=O)CCCCCCCCCCCCCCC(C)C 138603283 QAOJADINKLMTRR-RUZDIDTESA-N 396.700 9.006 0 50 GKAA Brc1ccc2c(c1)-c1ccccc1C2(c1ccccc1)c1ccccc1 218641046 AXVLLFWWMWDULG-UHFFFAOYSA-N 397.315 6.812 0 50 GKAA in-vitro C[C@H](C(=O)Nc1nc(-c2ccccc2C(F)(F)F)cs1)c1ccccc1 1875391409 CTJVBOPLPZDRDG-LBPRGKRZSA-N 376.403 5.571 0 50 GKAA Cc1ccc(C[C@@H](c2nc3ccccc3[nH]2)[C@H](C)c2nc3ccccc3[nH]2)cc1 662797 WQKUPEGKMDLING-PKOBYXMFSA-N 380.495 5.878 0 50 GKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc2ccccc12 722917 HRIHWXYLTBZCPY-UHFFFAOYSA-N 378.435 5.134 0 50 GKAA CCOc1cccc(-c2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)c1 1179387 IZOQXNNHBBISPO-UHFFFAOYSA-N 396.516 5.545 0 50 GKAA Cc1cc(C)c2c(N)c(C(=O)N(Cc3ccccc3)c3ccccc3)sc2n1 1422305 IXFVBYZQHBKHEZ-UHFFFAOYSA-N 387.508 5.342 0 50 GKAA CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1 1543566 BIAVGWDGIJKWRM-FQEVSTJZSA-N 382.463 5.489 0 50 GKAA investigational COc1cc2c(cc1NC(=O)c1cc(SC)ccc1Cl)oc1ccccc12 2814154 BHBHGTHVPPVMSB-UHFFFAOYSA-N 397.883 6.222 0 50 GKAA C[C@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)[C@H](O)c1ccccc1 19872084 BJMUGVJXKMIWFB-SBUREZEXSA-N 381.903 5.131 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)c1cccnc1NCCc1ccccc1 20407023 CGFSMNRSALVFLW-UHFFFAOYSA-N 385.389 5.007 0 50 GKAA Cc1ccc([C@@H](Sc2ccccc2N)[C@H]2COc3ccccc3C2=O)cc1 45027544 RPAZNTXRONZBQU-FDDCHVKYSA-N 375.493 5.302 0 50 GKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@H](c3cccnc3)[C@H]1[C@H]2C 245312910 YQRAOGFHOGQIAY-YKIDYYDRSA-N 392.499 5.236 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 253524962 MNWQQAUCHKJBHS-DKFDVFDGSA-N 380.572 6.645 0 50 GKAA Cc1ccc(-c2c([C@H]3CCC(=O)N3Cc3ccccc3)c3ccccc3n2C)cc1 334163646 ZPWGUCOMNHJWJQ-XMMPIXPASA-N 394.518 6.017 0 50 GKAA Cc1oc2cc(OCc3ccccc3)ccc2c(=O)c1Oc1ccccc1F 706795 PKYICRZVNLQUOA-UHFFFAOYSA-N 376.383 5.612 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)c1 861644 UIXDZYQRZKNOMI-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1Cl 1201929 IDPWCLUFXLRUJC-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA Cc1ccc(OCCCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1 1773352 XUOYOSXYJFWDLQ-UHFFFAOYSA-N 395.499 5.282 0 50 GKAA C[C@]1(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)CC1(Cl)Cl 2091408 RLYFWEUAQWMGPT-CYBMUJFWSA-N 396.126 5.639 0 50 GKAA COC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C)c1-c1ccc(OC)cc1 2102268 KQIJQZPLBMMWAP-UHFFFAOYSA-N 395.480 5.079 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N(Cc1ccccc1)C(C)(C)C 2863011 GHVQSZSKPVBLRL-CQSZACIVSA-N 380.315 5.588 0 50 GKAA CCCCc1nnc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)s1 2877749 XZFOCIOKAMKTPK-SFHVURJKSA-N 383.542 5.353 0 50 GKAA O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cc2ccccc2cc1O 2880038 UATKFYZKOGOQRU-UHFFFAOYSA-N 391.430 5.408 0 50 GKAA Cc1c(C(=O)c2ccc(Cl)c(Cl)c2)oc2ccc(Br)cc12 3134523 WFJXGULLLXDFRX-UHFFFAOYSA-N 384.056 6.042 0 50 GKAA O=C(CCc1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccccc1Cl 4542882 ZLEABSUDBKWNSG-UHFFFAOYSA-N 393.792 6.190 0 50 GKAA C/C(=C\c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)[N+](=O)[O-] 71769479 PEDOADQHWFZFKP-NBVRZTHBSA-N 375.424 5.482 0 50 GKAA CC(C)CCC[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 257355015 IZVFFXVYBHFIHY-VRNHVQBUSA-N 386.664 7.389 0 50 GKAA CC[C@H]1[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@@H](CC)[C@@H]1O 822699282 UGLLVIZLFHSTBT-GCFHALSMSA-N 378.343 5.792 0 50 GKAA Cc1cc(C)c(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)cc1Br 1875324645 HCDQHTLDPAHSLW-UHFFFAOYSA-N 397.334 5.131 0 50 GKAA CC[C@@H](Nc1cn(C)nc1C1CCCC1)c1ccc(Oc2ccccc2)cc1 2325822126 FFGCMJZEYDBYTQ-JOCHJYFZSA-N 375.516 6.433 0 50 GKAA COc1cccc(-n2sc3c(c2=S)-c2ccc(OC)cc2NC3(C)C)c1 993768 DWYVPHAHKCCNQZ-UHFFFAOYSA-N 384.526 5.613 0 50 GKAA CCC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1 1145161 STGCMBTYWKBNJI-UHFFFAOYSA-N 386.407 5.063 0 50 GKAA Cc1ccc(Cl)cc1N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 1155645 CEZJFSJPFJDYDV-BWWMBTDCSA-N 399.877 5.045 0 50 GKAA COc1ccccc1-c1nnc(SCc2ccccc2F)n1-c1ccccc1 1159924 JNIZSTWYCDEVAZ-UHFFFAOYSA-N 391.471 5.374 0 50 GKAA O=C(Nc1cccc2ccccc12)c1ccc(-c2ccc(Cl)cc2Cl)o1 1185983 BMHVROGQKXLCSG-UHFFFAOYSA-N 382.246 6.659 0 50 GKAA CCOc1cc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc(OCC)c1OCC 1190868 FWWJYZACEHSUJR-UHFFFAOYSA-N 398.286 5.442 0 50 GKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(Cl)cc1Cl 2856253 XNSQYKITHXWCFS-UHFFFAOYSA-N 392.669 6.691 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1-c1ccccc1 2873130 HRCOHTCDEABCRM-UHFFFAOYSA-N 385.891 6.018 0 50 GKAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1 4545808 MQPGZTQJCFSVRX-QGZVFWFLSA-N 396.556 5.010 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(C(C)C)cc1 13331509 HKXXOYQRDJIJHL-UHFFFAOYSA-N 396.922 5.969 0 50 GKAA Cc1ccc2c(c1)[C@]1(c3ccccc3)Nc3ccc(C)cc3[C@@]1(c1ccccc1)N2 13541732 YSMFJUCYOMAZSW-HNRBIFIRSA-N 388.514 6.342 0 50 GKAA CCN(C(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl)c1ncccc1C 225595733 DWADPWKYQXWWGU-UHFFFAOYSA-N 379.074 5.065 0 50 GKAA O=S(=O)(Oc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Cl 226855910 RVGZAGQJBZPLKP-UHFFFAOYSA-N 387.671 5.568 0 50 GKAA COc1ccc2oc([C@H](C)NC(=O)[C@H]3CCCO[C@H]3c3ccccc3)c(C)c2c1 252514753 DHWRAXAIODYMCT-NVVBAYIOSA-N 393.483 5.095 0 50 GKAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1ccc(-c2ccc(C)c(C)n2)cc1 534654448 LKGWCYQKGGSCKD-XMMPIXPASA-N 387.527 5.764 0 50 GKAA C[C@H](Oc1ccc(Cl)nc1)c1nc(-c2ccnc(SC(C)(C)C)c2)no1 1875259465 JFNFNNVFZFTPEA-NSHDSACASA-N 390.896 5.211 0 50 GKAA CCC1CCC2(CC1)S[C@H](C)C(=O)N2c1ccc(Oc2ccccc2)cc1 1875281687 QDUXSROUCRPIIR-GBFLJEJBSA-N 381.541 6.244 0 50 GKAA CC(C)c1ccc(-c2csc(N3CCN(c4ncccc4Cl)CC3)n2)cc1 2325866485 MSDJWQRHENVEFA-UHFFFAOYSA-N 398.963 5.309 0 50 GKAA COc1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc(OC)c1OC 809292 PWMSYGNENFVGRM-UHFFFAOYSA-N 386.451 5.437 0 50 GKAA O=C(COC(=O)C(c1ccccc1)c1ccccc1)c1ccc2ccccc2c1 987252 UCQUIBLCYAYJAV-UHFFFAOYSA-N 380.443 5.398 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccccc2Cl)n2ccc3ccccc3c12 2544918 WFHAIJQEQNSNDQ-UHFFFAOYSA-N 377.827 5.154 0 50 GKAA Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(F)cc2)c1Sc1ccccc1 2718555 WNBQUWTYQPMJJQ-UHFFFAOYSA-N 384.476 5.456 0 50 GKAA O=c1[nH]c(/C=C/c2cn(Cc3ccccc3)c3ccccc23)nc2ccccc12 4725801 JPVOAIFXXMKYEK-CCEZHUSRSA-N 377.447 5.097 0 50 GKAA CCOC(=O)[C@@H](C(=O)N(C1CCCCC1)C1CCCCC1)C1CCCCC1 4975485 WPOWCYDIRHDPPU-OAQYLSRUSA-N 377.569 5.240 0 50 GKAA Cc1cc(SCC(=O)c2cccs2)n2nc(C)c(-c3ccccc3)c2n1 5562370 KPJSSYRKHIOJOK-UHFFFAOYSA-N 379.510 5.050 0 50 GKAA aggregator Cn1c([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccs2)nc2ccccc21 20598437 GYRFZQLAHJRTCA-QHCPKHFHSA-N 398.535 5.264 0 50 GKAA Cc1ccc(C)c(N2CCN([C@H](C)Cc3cccc(C(F)(F)F)c3)CC2)c1 23280970 HNUKQBODNWIOSY-GOSISDBHSA-N 376.466 5.075 0 50 GKAA CN1CCc2ccccc2[C@@]12C[C@H](c1ccccc1)c1c(ccc3ccccc13)O2 71769188 AQKKAFOHJNMXGQ-YWEHKCAJSA-N 391.514 6.095 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@]32C=C(O)CCC2)cc1 100671128 FVPAJTUVQGPZMX-RBBKRZOGSA-N 380.875 5.514 0 50 GKAA COc1cc(C(=S)N2CCCC2)ccc1OCc1ccc(Cl)c(Cl)c1 1154697 AWWLIYOUUAKQJI-UHFFFAOYSA-N 396.339 5.352 0 50 GKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1216710 JRXJRENQPZEWMN-UHFFFAOYSA-N 382.419 6.110 0 50 GKAA CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1 2584042 VEUHZFXQNDHKGQ-UHFFFAOYSA-N 389.607 7.248 0 50 GKAA Clc1ccccc1-c1ccc(-c2nn3c(-c4ccccc4)nnc3s2)o1 2849491 QGFWTJNBUYCAGK-UHFFFAOYSA-N 378.844 5.433 0 50 GKAA COc1ccc(-c2nc3ccccc3n2CCCOc2ccccc2)cc1OC 12621353 VZAIMRIMVCPQBX-UHFFFAOYSA-N 388.467 5.190 0 50 GKAA CC[C@@H](C)c1ccc(S(=O)(=O)N[C@H](C)c2ccc(Cl)cc2Cl)cc1 13330035 JXPSJRYKMPYKGT-CHWSQXEVSA-N 386.344 5.546 0 50 GKAA O=C(NC1CCCCC1)c1cc(-c2ccco2)nc2onc(-c3ccccc3)c12 13641567 BOYFQIYIXYDNFK-UHFFFAOYSA-N 387.439 5.212 0 50 GKAA CCOC(=O)Cn1nc(C2CC2)c2c(C(F)F)cc(-c3ccc(CC)cc3)nc21 20615249 LJLSEFAZPCIWJX-UHFFFAOYSA-N 399.441 5.039 0 50 GKAA Cc1c2c(c(Br)c3c1OC1(CCCCC1)O3)OC1(CCCCC1)O2 43199247 BFWAKAUCRDBLCR-UHFFFAOYSA-N 395.293 5.621 0 50 GKAA CC(C)n1ncc2cc(CNc3ncccc3O[C@H](C)c3ccccc3)cnc21 170596932 ADBDINMFKNMTOM-QGZVFWFLSA-N 387.487 5.159 0 50 GKAA C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257358255 SMEROWZSTRWXGI-BNWXYIIPSA-N 376.581 5.507 0 50 GKAA CC[C@@H](C)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1Cl 1857799941 PJCVHYOPWZRGDS-OAHLLOKOSA-N 376.891 5.951 0 50 GKAA O=C(NCc1ccc(Cl)cc1)N1CCC[C@H]1c1ccccc1C(F)(F)F 1875305974 OKZWRTTZCLJSLB-KRWDZBQOSA-N 382.813 5.406 0 50 GKAA CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(C)cc1 2450705 SIQVBAAQIFGEIL-UHFFFAOYSA-N 378.328 5.873 0 50 GKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@H](Sc1ccccc1)c1ccccc1 2746886 UTOFDDXZSDBZQI-SBUREZEXSA-N 391.511 6.027 0 50 GKAA CCCCCN(CCCCC)C(=O)c1ccccc1C(=O)Nc1ccccc1 4948092 KEFCITPRTYOURP-UHFFFAOYSA-N 380.532 5.762 0 50 GKAA C[C@]1(c2ccncc2)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(F)cc3)=NN21 5739413 MEEQXGJIRPPVHM-RBBKRZOGSA-N 393.849 5.291 0 50 GKAA COc1cccc2c1O[C@H](c1ccc(Cl)cc1)N1N=C(c3ccccc3)C[C@@H]21 12193239 OXUTWAQDJGPUBG-NZQKXSOJSA-N 390.870 5.591 0 50 GKAA Clc1ccc(Cn2c(CNc3ccc(Cl)cc3)nc3ccccc32)cc1 13590564 VAQCFPLKORLYOL-UHFFFAOYSA-N 382.294 6.004 0 50 GKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12 25781915 VHRFZXJWYYNVMM-KNQAVFIVSA-N 378.834 5.721 0 50 GKAA CCOc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc(CC)cc3)=NN12 25782125 IVWNHXWIRJEEMU-BVAGGSTKSA-N 398.506 5.890 0 50 GKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)nc1C(F)(F)F 170610492 QEVUTVMTSKCFCN-UHFFFAOYSA-N 383.782 5.130 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(CO5)[C@@H]3CC[C@@]12C 253614796 CAFQTADKAGPOOJ-CETGEMKLSA-N 386.664 7.487 0 50 GKAA FC(F)(F)Oc1cccc(NC(=S)N2CCC[C@@H]2/C=C/c2ccccc2)c1 2325853645 XNGHAVFLQFMFIH-FMQWLBJXSA-N 392.446 5.460 0 50 GKAA CCN(CC)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)cc1 636866 VZIMJUVKKGFECS-ZDUSSCGKSA-N 381.303 5.246 0 50 GKAA COc1ccc(C(=O)c2ccccc2)c(OC(=O)Nc2ccc(Cl)cc2)c1 640655 PPUOBUIIIIHLLQ-UHFFFAOYSA-N 381.815 5.191 0 50 GKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)c1ccc(COc2cccc(Cl)c2)o1 679948 WYIBEZAWRLELDG-AWEZNQCLSA-N 399.849 5.633 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc(Cl)cc1 865362 LNVFHDBOBFWMEI-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA CCCc1cc(=O)oc2cc(OCC(=O)c3ccc(Cl)cc3)c(Cl)cc12 1154413 NKNOJMZFMPKLEZ-UHFFFAOYSA-N 391.250 5.314 0 50 GKAA Cc1cc2nc(-c3cccc(NC(=O)COc4ccccc4)c3C)oc2cc1C 1183727 HTXXRENORKBBTN-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA CCOc1ccc(/C=C2/N=C(c3sc4ccccc4c3Cl)OC2=O)cc1 1190274 YBBBAEMQNFGMMH-RVDMUPIBSA-N 383.856 5.298 0 50 GKAA Cc1cccc(NC(=O)Oc2c(C)cc(Br)cc2Br)c1 1226911 KBIOJKDJTLXPSV-UHFFFAOYSA-N 399.082 5.439 0 50 GKAA O=C(CCCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1 2170489 YNBOJRVTRIXYSJ-UHFFFAOYSA-N 376.840 5.284 0 50 GKAA O=C(OCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 2817979 QKCVTHNUBUZFKI-UHFFFAOYSA-N 388.854 5.550 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)c1ccccc1CCc1ccccc1 2880917 NYMNJSCDKOQXBC-UHFFFAOYSA-N 377.487 6.391 0 50 GKAA COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\c1ccc(F)cc1 4614603 FTNXVQNAQGHYNL-BZZOAKBMSA-N 388.398 5.065 0 50 GKAA O=C(Nc1ccc(Nc2ccc(Cl)nn2)cc1)Nc1cccc2ccccc12 17079556 CYDNMJZDOPIZPP-UHFFFAOYSA-N 389.846 5.671 0 50 GKAA CCc1cccc(CC)c1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 20030410 OANJNOTYEXPFGF-UHFFFAOYSA-N 398.550 5.622 0 50 GKAA Cc1nc(-c2cccc(NC(=O)N3CCC[C@@H]3c3c(C)noc3C)c2)cs1 95517683 XDGPBZVPRMRTRJ-GOSISDBHSA-N 382.489 5.092 0 50 GKAA C[S@](=O)Cc1cccc(NC(=O)c2ccc(-c3cccc(Cl)c3)s2)c1 115263194 ORYIBXQHEJHFQI-RUZDIDTESA-N 389.929 5.199 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ncc(C)cc1C 195855592 GGRYRLPMKLOVNG-UHFFFAOYSA-N 396.207 5.755 0 50 GKAA O=C(Nc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 247746873 RCPQMDPRNBTMPV-YVQVFXEXSA-N 394.518 6.235 0 50 GKAA Cc1ccc(C(=O)CCC(=O)N[C@@H]2CCC(C)(C)C[C@@H]2c2ccccc2)s1 1875329098 DJYPXKAISMJVFZ-RTBURBONSA-N 383.557 5.498 0 50 GKAA COc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccccc1 822167 FPLOSDWESHEBRX-UHFFFAOYSA-N 399.562 6.110 0 50 GKAA CCCc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1 1074071 MQWJLSKNHKHEFZ-UHFFFAOYSA-N 381.479 5.179 0 50 GKAA Cc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2C(=O)c1ccncc1 1181318 DGXRQIWEGJHSIM-UHFFFAOYSA-N 384.551 5.805 0 50 GKAA CCCC(=O)Nc1ccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)cc1 1217599 UAEMDBHDOLLGTR-UHFFFAOYSA-N 386.495 5.370 0 50 GKAA O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1cccs1 1746130 CRFVJCBJZQFFAZ-UHFFFAOYSA-N 396.562 6.217 0 50 GKAA C(=C/c1ccccc1)\CSc1nnc(COc2ccccc2)n1-c1ccccc1 2865542 RTQIXZFELVGZRC-JLHYYAGUSA-N 399.519 5.652 0 50 GKAA COc1ccc(-c2c(C)oc3c(C)c(OCc4ccccc4)ccc3c2=O)cc1 2995830 WWCGJMIEEHLBKS-UHFFFAOYSA-N 386.447 5.664 0 50 GKAA CCCCc1ccc(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)cc1 4542132 HRLRRXMRYMARAX-UHFFFAOYSA-N 386.706 6.007 0 50 GKAA O=C(NC12CC3CC(CC(C3)C1)C2)[C@H](Sc1ccccc1)c1ccccc1 4652364 FEBMTBCAYYMSQQ-SOSWSAFESA-N 377.553 5.605 0 50 GKAA Cc1ccc(-n2cc(CN(C)[C@@H](C)c3ccon3)c(-c3cccc(C)c3)n2)cc1 11817829 CVZLOEGCIQPHNP-IBGZPJMESA-N 386.499 5.337 0 50 GKAA C=Cc1ccc(C(=O)N(C)CC2CCN(CCc3ccc(Cl)cc3)CC2)cc1 11843597 CLYXRYUKYCKHSH-UHFFFAOYSA-N 396.962 5.010 0 50 GKAA c1ccc2c(c1)oc1ccc([C@@H]3O[C@@H]4CCCC[C@H]4c4cc5c(cc43)OCO5)cc12 15024552 HYOKLNPNENTUES-USUFYUJYSA-N 398.458 6.461 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCC([C@@H](O)CC(C)C)CC1 20537447 SKWGECXBXVFUOP-DEOSSOPVSA-N 392.543 5.422 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)[C@@H](C)[C@H](C)O2 2325841812 GZEKRLARKGSPBJ-ROUUACIJSA-N 386.495 5.744 0 50 GKAA Clc1ccc(OCc2nc3ccccc3n2C[C@H]2CC2(Cl)Cl)cc1 1128782 ODTSHEOXBDAVJT-GFCCVEGCSA-N 381.690 5.463 0 50 GKAA O=C(C[C@H](c1ccccc1)[C@H]1CCCCC1=O)c1ccc(Br)cc1 1195402 LHRYLAMXYHUNRE-RTBURBONSA-N 385.301 5.565 0 50 GKAA CSc1ccccc1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2998150 OONLHBIUGVEMJT-UHFFFAOYSA-N 379.325 5.698 0 50 GKAA CCc1ccc(OCCNC(=O)c2ccccc2SCc2ccccc2)cc1 3000177 FUGBPSJCFKIHQY-UHFFFAOYSA-N 391.536 5.350 0 50 GKAA CCC(=O)Oc1ccc2ccccc2c1-c1c(OC(=O)CC)ccc2ccccc12 3014623 IPEHZCHJXQABOX-UHFFFAOYSA-N 398.458 6.291 0 50 GKAA CC(C)c1nn(-c2ccc(F)cc2)c2nc(-c3ccccc3)cc(C(F)F)c12 20615083 XVRGUMJHODVXDA-UHFFFAOYSA-N 381.401 6.288 0 50 GKAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)[nH]1 20864734 LXGTUAZTMPWXSD-RUZDIDTESA-N 384.527 5.218 0 50 GKAA Fc1cccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN23)c1 25781757 GRBWMFCMLAPCGS-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA O=C(OCC[C@@H]1CCc2ccccc21)c1cc(-c2ccccc2)cc(Cl)c1O 1875342991 BWAOARIXQYBDHJ-SFHVURJKSA-N 392.882 5.990 0 50 GKAA CCC[C@@H](NCc1cnn(-c2ccccc2)n1)c1ccc(Oc2ccccc2)cc1 2325822226 LAMZANXGKZZMBQ-RUZDIDTESA-N 398.510 5.691 0 50 GKAA COc1ccc(CN(Cc2ccc(OC)cc2)Cc2cccc3[nH]ccc23)cc1 2325852446 GCXNSIUKDIZGLA-UHFFFAOYSA-N 386.495 5.388 0 50 GKAA CCOc1ccc(NC(=O)c2ccccc2NC(=O)c2ccccc2Cl)cc1 973025 LMIAUVVXEMXMSY-UHFFFAOYSA-N 394.858 5.243 0 50 GKAA COc1cc(CNc2ccc(C(=O)O)cc2)ccc1OCc1ccccc1Cl 1112283 VAZCMSUVFGJUFT-UHFFFAOYSA-N 397.858 5.238 0 50 GKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)nc2c1 1145572 MTEZIUUVMVKHNY-UHFFFAOYSA-N 396.446 6.617 0 50 GKAA CC(C)c1ccc2oc(-c3ccc(NC(=O)COc4ccccc4)cc3)nc2c1 1154925 VWMOMHDEAKEURJ-UHFFFAOYSA-N 386.451 5.636 0 50 GKAA CCCC(=O)Nc1cccc(NC(=O)c2cc(Br)ccc2Cl)c1 1203990 PCGFNFRXCAVHLO-UHFFFAOYSA-N 395.684 5.093 0 50 GKAA Cc1c(OCc2ccc(Cl)cc2)ccc2c(-c3ccccc3)cc(=O)oc12 1904298 XOQWSMHCHIUEOJ-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)cc2C)c(C)c1 2054375 UAICBZGFGWGWFM-UHFFFAOYSA-N 384.545 5.011 0 50 GKAA CCCOC(=O)c1c(NC(=O)C2CCC2)sc(C)c1-c1ccc(OC)cc1 2088700 PGPKTUMDJAGOMZ-UHFFFAOYSA-N 387.501 5.038 0 50 GKAA Cc1ccc(-c2csc(-c3cc4cc(Cl)cc(Cl)c4oc3=O)n2)cc1 2837392 CAXDBFLILMVVTO-UHFFFAOYSA-N 388.275 6.199 0 50 GKAA O=C(NCCSCc1ccco1)c1ccc(CSc2ccccc2)cc1 2987929 RMFUBZUPYPMQEA-UHFFFAOYSA-N 383.538 5.235 0 50 GKAA COc1cccc(OCCCCOc2ccc(Br)cc2Cl)c1 2991256 VDNFFVACNIYSTK-UHFFFAOYSA-N 385.685 5.349 0 50 GKAA Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C 3831531 PBJUNZJWGZTSKL-MRXNPFEDSA-N 375.559 5.045 0 50 GKAA biogenic,fda CCCCC(CCCC)OC(=O)CCCCC(=O)OC(CCCC)CCCC 4521109 VXQKWLPFTKRXCQ-UHFFFAOYSA-N 398.628 7.131 0 50 GKAA COc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 4715857 ZGLHBGXXZMWRQQ-GHTZIAJQSA-N 380.831 5.184 0 50 GKAA CCOc1c(Cl)cc(C(=O)Nc2nc3ccc(OC)cc3s2)cc1Cl 4813949 RGZXANWYJFDZDL-UHFFFAOYSA-N 397.283 5.263 0 50 GKAA CCO/C=C(C)\C=C\C1=C/C(=C/c2sc3ccccc3[n+]2CC)CC(C)(C)C1 4951035 XPDVBUHZHCJFCC-KDSVOXNMSA-N 394.604 6.835 0 50 GKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccccc3)=NN12 100702800 PDHQBASMXKWODR-REWPJTCUSA-N 388.854 5.093 0 50 GKAA Cn1c(C(=O)O)ccc1-c1ccccc1-c1cccc(-c2ccc(Cl)cc2)c1 1875353409 RQOUDNSCTVFQGM-UHFFFAOYSA-N 387.866 6.378 0 50 GKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@H](c1ccc(OC)cc1)CC3=O 2084329505 WWSMLIZGNHVMDG-IBGZPJMESA-N 392.451 5.159 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CCCCC2 722387 GDVQJCPYKDIUIQ-UHFFFAOYSA-N 384.545 5.562 0 50 GKAA Cc1c(O)ccc([C@@]23CCC[C@H]2C2(CCCC2)c2ccc(O)c(C)c2O3)c1O 1079802 QYRVEVBLKHVGPQ-RDPSFJRHSA-N 380.484 5.320 0 50 GKAA CSc1nc2ccc(NC(=O)c3ccc(Br)cc3F)cc2s1 1200541 UPLSQPKDMUFCJJ-UHFFFAOYSA-N 397.294 5.172 0 50 GKAA COc1ccc(CNCC[C@H](c2ccc(OC)cc2)c2ccccc2OC)cc1 1832002 OJPCZQJSRIQTSG-HSZRJFAPSA-N 391.511 5.024 0 50 GKAA biogenic Cc1cc(Cl)c(OCCCCOc2ncnc3ccccc23)c(Cl)c1 2981135 GFWJZQOVROKHMQ-UHFFFAOYSA-N 377.271 5.483 0 50 GKAA COc1cc(C)ccc1OCCCOc1cc(C)c(Br)cc1C 2986967 XIGXOVYEUYJOSX-UHFFFAOYSA-N 379.294 5.231 0 50 GKAA CN(C)c1ccc(/N=c2\cc(-c3ccccc3)cc(-c3ccccc3)s2)cc1 3846790 FDUOSLZNNRGWJT-OCEACIFDSA-N 382.532 6.381 0 50 GKAA CCOc1cc(CNCc2ccncc2)cc(Cl)c1OCc1ccccc1 4661539 QYGPILBDWYCUGF-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H]([C@@H]1CC=C(C)C[C@@H]1C)Nc1ccccc1-2 5017593 SLFIGCWGIXPCBH-RZQQEMMASA-N 396.560 5.554 0 50 GKAA Cc1[nH]c2c(-c3cccc4ccccc34)c(Cc3ccccc3)nn2c(=O)c1Cl 5034936 IJUMKDCOYPTZEW-UHFFFAOYSA-N 399.881 5.395 0 50 GKAA COc1cccc([C@H]2CCCN2Cc2nc(-c3ccccc3OC)oc2C)c1 11933821 ZAEJNKLUJOLPRW-OAQYLSRUSA-N 378.472 5.004 0 50 GKAA COc1cc(-c2nc(CN(C)Cc3nc4ccccc4s3)c(C)o2)ccc1F 12458553 XUHRFKOHPLRFPJ-UHFFFAOYSA-N 397.475 5.039 0 50 GKAA Cc1ccc(C)c(NC(=O)N2CCC[C@@H](C(=O)c3cccc(OC(C)C)c3)C2)c1 12707904 REJFAPBRKCGRMN-HXUWFJFHSA-N 394.515 5.217 0 50 GKAA CSc1cccc(NC(=O)N2CCC(CCC(=O)Nc3ccccc3)CC2)c1 15065519 QRVHVAIVDUGMGZ-UHFFFAOYSA-N 397.544 5.071 0 50 GKAA O=C(c1ccccc1)N1CN(C2CCCCC2)Cc2c1sc1c2CCCC1 19607749 MMBOSBNWBRCMAA-UHFFFAOYSA-N 380.557 5.380 0 50 GKAA Cc1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc4cccnc34)C2)c1 20109596 FXSSBWLIKBWFES-QFIPXVFZSA-N 382.511 5.313 0 50 GKAA CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3ccc(CC)cc3)=NN12 25582078 URTQTUCJQNJLTB-TZIWHRDSSA-N 399.332 5.681 0 50 GKAA C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@@H](C)CN2 299848919 OYNIUJOJEWHJPN-UVIITNNMSA-N 395.631 6.092 0 50 GKAA CCOc1cc(CN(CCc2ccccc2)Cc2ccccc2)ccc1OC 823364520 BXBNAHZRFITWBL-UHFFFAOYSA-N 375.512 5.339 0 50 GKAA CO[C@@H]1CCC[C@@]12CCCN(C(=O)C1(c3ccc(Cl)cc3)CCCCC1)C2 1704338965 AUFXKBXGFTXYIW-IRLDBZIGSA-N 389.967 5.350 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2N(C)Cc2ccccc2)c2c(c1)[C@H](C)CCN2 2325842883 MASPXGPNKYBTRZ-LJQANCHMSA-N 399.538 5.803 0 50 GKAA O[C@H](CSc1nc2ccccc2s1)Cn1c2ccccc2c2ccccc21 643927 NEMJODRQAPOCKO-HNNXBMFYSA-N 390.533 5.557 0 50 GKAA O=C(Nc1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccco1 989814 GQCGZUNQGLJNCZ-UHFFFAOYSA-N 383.201 5.103 0 50 GKAA CC(C)Oc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCC2)cc1 1132971 AGOPCROZIQHZQS-UHFFFAOYSA-N 392.421 5.345 0 50 GKAA O=C(Nc1ccc2ccccc2c1)c1ccc(-c2ccc(Cl)cc2Cl)o1 1172366 FDMAGGQFPFIBBL-UHFFFAOYSA-N 382.246 6.659 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(Br)c1 1217011 NIFVCTKENWYTJI-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(C(C)C)cc1 1218270 WXOKNJDMMLUUTA-UHFFFAOYSA-N 389.282 6.333 0 50 GKAA Cc1cccc(OCCCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)c1 1773741 KIVJPGYSFAGKBO-UHFFFAOYSA-N 395.499 5.282 0 50 GKAA CCCOc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 2050791 GIJWDOOCGPCGKE-UHFFFAOYSA-N 388.492 6.004 0 50 GKAA Cc1ccc(SCC(=O)Nc2ccc(CSc3ccccc3)cc2)cc1 2938862 CLUHUMFISTVXNL-UHFFFAOYSA-N 379.550 6.018 0 50 GKAA Cc1sc(NC(=O)c2oc3ccccc3c2C)nc1-c1ccc(Cl)cc1 6375853 YMOQPYPRYQRPJJ-UHFFFAOYSA-N 382.872 6.079 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N1CCC[C@@H]1c1cccs1 8747931 BVUYJWWPTOTKEA-CQSZACIVSA-N 390.867 5.481 0 50 GKAA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 43760006 JBSSIYVUAQDIMG-OUORASCTSA-N 394.643 7.539 0 50 GKAA Cc1cccc2[nH]c(CCn3cnc(-c4ccccc4)c3-c3cccnc3)nc12 67803563 NNOZSTIZIQMYBC-UHFFFAOYSA-N 379.467 5.040 0 50 GKAA CN1CCC[C@H](COC(=O)c2ccccc2F)[C@H]1c1ccc(C(F)(F)F)cc1 252676311 WSPOOGDTPZVEJW-DNVCBOLYSA-N 395.396 5.084 0 50 GKAA O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)[C@@H]1C[C@H]1c1cccc(F)c1 1775975317 AACTXVIKHIACFS-VQTJNVASSA-N 399.425 5.285 0 50 GKAA CCC[C@@H](CC1CCCCC1)C(=O)N1[C@H]2CC[C@H]1CC(Oc1ccccc1)C2 1875343178 FLGBINCRYYPOSU-FKBYEOEOSA-N 383.576 5.974 0 50 GKAA Cc1cc(Br)cc(Cl)c1NC(=O)CCSC1CCCC1 2325700259 REDKWYHKPVJPKT-UHFFFAOYSA-N 376.747 5.415 0 50 GKAA O=C(Nc1ccccc1)Nc1cc2ccccc2cc1NC(=O)Nc1ccccc1 755497 VGMUMQLKLQHBIL-UHFFFAOYSA-N 396.450 6.128 0 50 GKAA Cc1ccc(OCC(=O)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)c(C)c1 1152249 KYHAPRDBRYJMPI-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA CC[C@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)OCc1ccccc1 1778518 MSWPGAGXJVSYLQ-INIZCTEOSA-N 398.553 5.184 0 50 GKAA Cc1ccc(OCCCOc2ccc(C(=O)Nc3ccccc3C)cc2)cc1 1791543 DKHRTOOORQJFKS-UHFFFAOYSA-N 375.468 5.404 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(C)C)c3ccccc3n2)cc1 2104969 ISOWMEPOSNGJGX-UHFFFAOYSA-N 380.491 6.586 0 50 GKAA CSc1ccc(Cl)c(C(=O)NCCOc2cc(C)ccc2C(C)C)c1 2186882 PXIUEQMHXTWAKT-UHFFFAOYSA-N 377.937 5.303 0 50 GKAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccc(-c2ccccc2)cc1 2296640 ONXWYUMBATXZKD-UHFFFAOYSA-N 396.442 5.210 0 50 GKAA CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1 4477948 IBVUWOBSESRAEG-RSYZFUPGSA-N 389.514 5.906 0 50 GKAA COC(=O)CCCCc1ccc(Cc2ccc(CCCCC(=O)OC)cc2)cc1 4788018 HKNQPGGRQFGWHP-UHFFFAOYSA-N 396.527 5.049 0 50 GKAA c1ccc2c(c1)nnn2[C@@H](CCN1CCCC1)n1c2ccccc2c2ccccc21 5332238 BDHJPBSVSRVKPS-VWLOTQADSA-N 395.510 5.072 0 50 GKAA CCOc1ccc(-c2nc(CN(C)[C@H](C)c3cccc(OC)c3)c(C)o2)cc1 11815760 MJYGSRPOMVJXQN-MRXNPFEDSA-N 380.488 5.250 0 50 GKAA c1ccc2c(c1)n(C13CC4CC(CC(C4)C1)C3)c[n+]2C12CC3CC(CC(C3)C1)C2 34573619 GXJNIOOTRCOEHH-UHFFFAOYSA-N 387.591 5.779 0 50 GKAA CCCCOc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)cc1 245189279 KUGCJLPLXFNRDB-MEMLXQNLSA-N 394.555 7.159 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 248237322 CPAUUYSBSATDDQ-MNBKNYRUSA-N 386.620 6.466 0 50 GKAA C[C@H](NC(=O)Nc1cccc(C(F)F)c1)c1ccccc1Oc1ccccc1 1875317662 HIQFFWFZULTXSJ-HNNXBMFYSA-N 382.410 6.299 0 50 GKAA CCOc1ccc2c(=O)c(Oc3ccc(Br)cc3)c(C)oc2c1C 1110235 HMSDKNOFCOTIIG-UHFFFAOYSA-N 389.245 5.363 0 50 GKAA O=c1cc(C(F)(F)F)c2ccc(OCc3ccc(Br)cc3)cc2o1 1165155 OYQVJRKBTAURET-UHFFFAOYSA-N 399.162 5.153 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Cl 1189007 WCYASYVYMLJJBP-UHFFFAOYSA-N 393.830 5.194 0 50 GKAA CC[C@H](C)c1ccccc1NC(=S)NC(=O)COc1cc(C)ccc1C(C)C 2832937 FQXVOCKWTHUWRN-KRWDZBQOSA-N 398.572 5.524 0 50 GKAA Clc1ccccc1-c1cncnc1[C@@H]1CCCN(CCCc2ccccc2)C1 11788645 KYUODJOBGUGVRY-HXUWFJFHSA-N 391.946 5.609 0 50 GKAA C[C@@H](c1ccon1)N(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 12440363 XOGFRTRFLOUKDP-KRWDZBQOSA-N 378.520 5.316 0 50 GKAA S=C(Nc1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2Cl)n1 13329365 BSZOKDCWBVEEGX-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA S=C(Nc1ccn(Cc2ccccc2Cl)n1)Nc1ccccc1Cl 13330910 VVCLUSRHTGDWJL-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)c1ccc(Cl)cc1 16697335 PZRMZYBRURTRTJ-SFHVURJKSA-N 389.879 5.039 0 50 GKAA in-vitro CC(=O)O[C@@H]1CCCC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3C[C@@H](C)[C@]4(C)C(C)=O)[C@@]21C 253502296 BMCREEPJVHSYOD-FDNYILNBSA-N 386.576 5.722 0 50 GKAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257349545 OVZXSGDUHWBYCD-GLDYVZGISA-N 388.636 7.015 0 50 GKAA Cc1cc([C@H]2CCCCN2C(=O)c2cccc(-c3ccc(Cl)cn3)c2)no1 299799226 DUHFLPSBZUPFFK-HXUWFJFHSA-N 381.863 5.066 0 50 GKAA Cc1nnc(-c2ccccc2-c2ccc(C(=O)N[C@H](C)C3CCCC3)cc2)o1 426383073 GQLPKHBGXUTIGU-OAHLLOKOSA-N 375.472 5.021 0 50 GKAA O=C(N[C@H]1CCC[C@H](c2cccc(Cl)c2)C1)c1cc2ccc(F)cc2nc1O 1875341617 ZSAJLOGICOLHIC-KSSFIOAISA-N 398.865 5.189 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(F)c(Cl)c1 634765 GKGNVKJXAMXTJY-UHFFFAOYSA-N 383.181 5.487 0 50 GKAA Cc1ccc(C(C)C)c(OCc2nc3c4c5c(sc4ncn3n2)CCCC5)c1 846149 DDQAEJNSDQDOQI-UHFFFAOYSA-N 392.528 5.229 0 50 GKAA Cc1cccc(NC2=C(Cl)C(=O)N(c3cccc(Cl)c3Cl)C2=O)c1C 941353 OGEPZFKLRRBUHC-UHFFFAOYSA-N 395.673 5.046 0 50 GKAA S=C(Nc1ccc2c(c1)OCO2)Nc1cc(Cl)c(Cl)cc1Cl 1119869 DLULGHMUKCNHHP-UHFFFAOYSA-N 375.664 5.184 0 50 GKAA Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3ccc(F)c(Cl)c3)cc12 1122062 YGVSDMSSMLRDFV-UHFFFAOYSA-N 385.851 5.440 0 50 GKAA COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1Cl 1183373 ONXMMCXQHHWVMJ-UHFFFAOYSA-N 396.899 5.142 0 50 GKAA Cc1ccc(NC(=O)Oc2cc(C)c(Cl)cc2Br)cc1Cl 1560689 CVAHAZIUPABOLM-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA COc1cccc(-c2ccc(-c3noc(-c4ccccc4Cl)n3)c(OC)n2)c1 2855468 REKLYRWKUQLPLX-UHFFFAOYSA-N 393.830 5.136 0 50 GKAA S=C(Nc1ccccc1Oc1ccccc1)Nc1cccc(Cl)c1Cl 2859183 LUOBQRLHFTYMLA-UHFFFAOYSA-N 389.307 6.595 0 50 GKAA C[C@@H](CCc1ccccc1)NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2991553 PGEIFQJOOAWORK-WMZHIEFXSA-N 375.537 5.658 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4521212 YZXZAUAIVAZWFN-KQFPAPQFSA-N 394.596 5.775 0 50 GKAA in-vitro O=C(Nc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@H]1C[C@@H]1c1ccccc1 4902327 FCSRKPVDUOXADR-YSFYHYPLSA-N 396.490 5.171 0 50 GKAA COc1ccc(CN(C(=O)c2sccc2C)C2CCCC2)cc1OC(C)C 11783960 VUTCFMJFFNPSPU-UHFFFAOYSA-N 387.545 5.437 0 50 GKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccccc2F)cc1 11997664 YEYDJEPMOZKQRN-UHFFFAOYSA-N 392.474 5.098 0 50 GKAA CCCCc1nc2cc(C(=O)N[C@H](c3ccncc3)c3ccccc3C)ccc2o1 12434941 QSKFJPIXGLUITN-XMMPIXPASA-N 399.494 5.393 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1 19761807 OBKZIWKGFXKOHR-UHFFFAOYSA-N 376.887 5.151 0 50 GKAA ClC1(Cl)c2cc(Br)ccc2-c2ccc(Br)cc21 71784989 LGHZLUBSADXXPT-UHFFFAOYSA-N 392.905 5.871 0 50 GKAA CNc1nc(CN2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)cs1 72171125 UDTYSMPDIJYGPK-HNNXBMFYSA-N 383.483 5.048 0 50 GKAA CCCOc1ccc(C(=O)N(Cc2cccc3ccccc23)c2ccccn2)cc1 1857799231 RXJTYFOBEVDGKG-UHFFFAOYSA-N 396.490 5.871 0 50 GKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1cccc3ccccc13)CC[C@H](C)C2 722321 YBNAPKWABANKJM-AWEZNQCLSA-N 392.524 5.627 0 50 GKAA Cc1ccc(NC(=O)CSc2nc(C)cc(-c3ccc(Cl)cc3)n2)cc1 1058283 SMDZPNFHXNAZOH-UHFFFAOYSA-N 383.904 5.145 0 50 GKAA Cc1cc(C)c(C(=O)c2ccc(C(=O)Nc3cncc4ccccc34)cc2)c(C)c1 1120765 JGUGHONIPACVKU-UHFFFAOYSA-N 394.474 5.643 0 50 GKAA Cc1sc(NC(=O)c2cccc(Br)c2)nc1-c1ccc(F)cc1 1125197 BVSBQPAETFCODF-UHFFFAOYSA-N 391.265 5.272 0 50 GKAA O=c1c(-c2ccccc2Cl)coc2cc(OCc3ccccc3Cl)ccc12 1770831 YYHSXQIGORHKIS-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA biogenic c1ccc(COc2ccc(OCCn3c4ccccc4c4ccccc43)cc2)cc1 2992922 QBKJMBLRGRAXCK-UHFFFAOYSA-N 393.486 6.453 0 50 GKAA CCCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)N(C(C)=O)c2ccccc21 2996053 HFRAKQWXVBVJHP-NTKDMRAZSA-N 392.543 5.876 0 50 GKAA CC[C@H]1CCCCN1S(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 3662503 SLLVYVDIXLFMIR-IBGZPJMESA-N 379.610 6.010 0 50 GKAA CCN(Cc1ccccc1)C(=O)c1ccccc1-c1nc(-c2cccc(C)c2)no1 4810977 YCYZDEQGYBHOEU-UHFFFAOYSA-N 397.478 5.374 0 50 GKAA CCOc1ccccc1NC(=O)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 4833852 WGFCTARKIBXNKH-UHFFFAOYSA-N 385.423 5.055 0 50 GKAA O=c1oc2ccccc2c2c1[C@H](c1ccccn1)c1c(ccc3ccccc13)N2 4983283 RTDQLYUARQWYEQ-JOCHJYFZSA-N 376.415 5.578 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccc(Cl)c(Cl)c1 5172332 JUGAPPHYJLKVCE-UHFFFAOYSA-N 399.233 5.760 0 50 GKAA Cc1ccccc1CN1CCC[C@H]1c1ccc(C(=O)Nc2ccncc2)s1 20482002 IBGBEJNBYOCNGS-IBGZPJMESA-N 377.513 5.041 0 50 GKAA Cc1c(Cc2ccccc2)sc(NC(=O)Nc2ccc(Cl)cc2)c1C(N)=O 672000 KTRSPXGLTHIVGM-UHFFFAOYSA-N 399.903 5.044 0 50 GKAA O=C(Nc1cnn(Cc2ccc(Cl)cc2Cl)c1)c1cccc2ccccc12 689049 NJBVNMIEOGKKDN-UHFFFAOYSA-N 396.277 5.644 0 50 GKAA CC[C@H]1CCCCN1C(=O)c1cnn2c(C(F)F)cc(-c3ccc(C)cc3)nc12 815346 PFFZKFSZCZIACL-INIZCTEOSA-N 398.457 5.047 0 50 GKAA CCc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 950699 VAVSANSORQHFSY-UHFFFAOYSA-N 392.432 5.428 0 50 GKAA O=C(Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1)c1cccs1 950709 LVGXNUJREYTQOH-UHFFFAOYSA-N 398.823 5.519 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3o2)c(O)c1 1206064 MUHLAQLYCCSEFS-KPKJPENVSA-N 390.826 5.506 0 50 GKAA COc1ccc(-n2cc(-c3ccccc3)c3c(N4CCC[C@@H](C)C4)ncnc32)cc1 1447639 AUUUMGOHCATHKD-GOSISDBHSA-N 398.510 5.332 0 50 GKAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccncc3)nc3ccc(Cl)cc23)C1 1460380 DNFOGIMMHPNALM-HUUCEWRRSA-N 379.891 5.068 0 50 GKAA COc1cc(Cl)cc2c1OC1(C=C2)c2ccccc2N(C)c2ccccc21 2074754 IJRGVKLXQWOMIE-UHFFFAOYSA-N 375.855 5.779 0 50 GKAA O=C(c1cccc(COc2ccc(Cl)cc2Cl)c1)N1CCCCCC1 2836411 RDIYXGYWZYNYKG-UHFFFAOYSA-N 378.299 5.589 0 50 GKAA COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12 3517104 ZFNBHNBOSNZGGD-UHFFFAOYSA-N 397.228 5.004 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccnc3)nc2c1 4844774 WKGIHMAPLXLARP-UHFFFAOYSA-N 395.871 5.274 0 50 GKAA O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCCN(Cc2cccc3cnccc23)C1 11997312 NPIQXULHMUPMHF-IBGZPJMESA-N 398.428 5.349 0 50 GKAA c1csc(CN2CCCCC[C@H]2c2cc(-c3ccc4c(c3)OCO4)on2)c1 12185733 PZGGVQZFKNEXNR-SFHVURJKSA-N 382.485 5.249 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@](C)(Cc1ccccc1)c1ccccc1 43762745 VWISIDIVAIFMGB-JOXZGHKQSA-N 378.556 6.191 0 50 GKAA O=Cc1ccc(-c2cc(-c3ccc(C=O)cc3)nc(-c3ccc(C=O)cc3)c2)cc1 1911936372 UCTJKKQHECFBMA-UHFFFAOYSA-N 391.426 5.520 0 50 GKAA C[C@@H](COc1ccc(F)cc1)NC(=O)c1cc(-c2ccccc2)cc(Cl)c1O 2325866441 LBBZKVCLFMPEKG-AWEZNQCLSA-N 399.849 5.049 0 50 GKAA Brc1nc(-c2ccccc2)nc(-c2ccccc2)c1Br 690073 GSCMITZZYYFEGP-UHFFFAOYSA-N 390.078 5.336 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1)c1ccccc1 793646 CFOGVAVKQOQTNR-UHFFFAOYSA-N 383.234 6.054 0 50 GKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccs2)c2ccccc2)C[C@H]1C 887804 QOQHHUHARCNNOT-IIBYNOLFSA-N 390.508 5.281 0 50 GKAA CC(C)(C)c1ccc(OC(=O)c2ccccc2N2C(=O)c3ccccc3C2=O)cc1 991728 DCQXXFWZTKSLOA-UHFFFAOYSA-N 399.446 5.004 0 50 GKAA O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1 1104788 SKRRVQTWUPWGQW-UHFFFAOYSA-N 377.387 5.173 0 50 GKAA Cc1cccc(NC(=O)COc2cccc(CNc3ccc(Cl)cc3)c2)c1 1109156 BDBYHXIMZMWVKP-UHFFFAOYSA-N 380.875 5.278 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)c4ccc(C)c(Cl)c4)cc3)nc2c1 1166868 VCSCNZFKTYGMNC-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA COC(=O)c1ccc(C)c(NC(=O)c2ccc(CSc3ccccc3)cc2)c1 1166887 ZUHLMGBFMDHRLB-UHFFFAOYSA-N 391.492 5.326 0 50 GKAA COc1ccc(CN2CCCC[C@H]2c2cccnc2)cc1OCc1ccccc1 1193420 DZEAWTMYCXLWJR-QHCPKHFHSA-N 388.511 5.396 0 50 GKAA Cc1ccc([C@H](CC(=O)N[C@@H](C)Cc2ccccc2)c2ccccc2)c(O)c1C 1317918 JTDNBHFWYNTDGV-YADARESESA-N 387.523 5.278 0 50 GKAA biogenic CCOc1cc(C(=O)Nc2cccc(Cl)c2)ccc1OCc1ccccc1 2835474 VGNIJXAPURFBQB-UHFFFAOYSA-N 381.859 5.570 0 50 GKAA Brc1cc(Br)c2cccnc2c1OCc1ccccc1 3217560 GLRLAIQRBWDBGX-UHFFFAOYSA-N 393.078 5.339 0 50 GKAA O=C1C[C@@H](c2ccc(Cl)cc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21 4834154 SYMVAEPLXAMSBO-CQMMPMSNSA-N 399.947 5.277 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCCN(C(=O)CCC(F)(F)F)C1 12757855 FQJQSRKTGAOJNK-IBGZPJMESA-N 389.417 5.117 0 50 GKAA FC(F)(F)c1cccc(-c2cn[nH]c2[C@H]2CCCN(Cc3ccoc3)C2)c1 20783171 GDNUZQOSNYFVSX-INIZCTEOSA-N 375.394 5.068 0 50 GKAA O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCCCCF)c2ccccc12 73069265 COYHGVCHRRXECF-UHFFFAOYSA-N 382.523 5.480 0 50 GKAA in-vitro Cc1onc(-c2ccccc2)c1C(=O)N1CCCC[C@@H]1CCc1cccs1 952974181 NLXFFVFHKPKPHU-GOSISDBHSA-N 380.513 5.339 0 50 GKAA O=C(NCCCCc1ccccc1)N[C@H]1CCC[C@H](c2ccc(Cl)cc2)C1 2325866511 NRSFICLHLINQAG-UNMCSNQZSA-N 384.951 5.688 0 50 GKAA O=C(Nc1cccc2ccccc12)N1CCN(c2cccc(C(F)(F)F)c2)CC1 734118 ZDBDWTFTEAQSDJ-UHFFFAOYSA-N 399.416 5.213 0 50 GKAA CCc1cc(=O)oc2c(C)c(OC(=O)c3ccc(Cl)cc3Cl)ccc12 954876 CNFXBENVSJFNCN-UHFFFAOYSA-N 377.223 5.190 0 50 GKAA C[C@H](CC(=O)Nc1ccc(I)cc1)[C@@H](C)c1ccccc1 1142923 GNSQQKWHXYPRFJ-ZIAGYGMSSA-N 393.268 5.060 0 50 GKAA COc1cccc(Oc2ccc(N3C(=O)c4cccc5cccc(c45)C3=O)cc2)c1 1143338 QEINVJSRCOAKEF-UHFFFAOYSA-N 395.414 5.441 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)cc4)ccc3o2)cc1Cl 1185771 HDLOEAJBFWHKJP-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Cl)cc2C)c1 2836489 KVTFBXPPOPZRLK-UHFFFAOYSA-N 395.286 5.058 0 50 GKAA Cc1oc2cc(OCc3ccccc3)ccc2c(=O)c1-c1c(F)cccc1Cl 2836537 HKWMAGZEBLMAHN-UHFFFAOYSA-N 394.829 6.140 0 50 GKAA O=C(Nc1ccccc1)C(Nc1ccccc1)(Nc1ccccc1)C(F)(F)F 3124364 IRFQVAXXBBKPAL-UHFFFAOYSA-N 385.389 5.108 0 50 GKAA CCOc1cc(CNC23CC4CC(CC(C4)C2)C3)ccc1OCc1cccs1 4174170 XZQVUONXUBGCNO-UHFFFAOYSA-N 397.584 5.784 0 50 GKAA S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccn(Cc2ccccc2)n1 13330484 PIJCQMDUGPYPEL-UHFFFAOYSA-N 377.300 5.047 0 50 GKAA Cc1cc(C(=O)Nc2nc(C(C)(C)C)cs2)c2c(-c3ccccc3)noc2n1 13641245 XUBGQKGKZNPUBK-UHFFFAOYSA-N 392.484 5.205 0 50 GKAA O=c1c2ccccc2nc(/C=C\c2ccccc2O)n1-c1cccc2ccccc12 13775393 VKXILWCFRYPHSV-MSUUIHNZSA-N 390.442 5.415 0 50 GKAA O=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2C[C@@H]1CC[C@H]2OC(=O)Nc1ccccc1 245240524 ZDOATINBKFYDSR-HRQSHJORSA-N 394.471 5.431 0 50 GKAA aggregator C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc(F)cc1)[C@@H]2O 390834858 IUDYMYPCMLHUKY-PDQRKMNRSA-N 378.487 5.442 0 50 GKAA O=C(Nc1cc(F)cc(F)c1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875306001 OXUOPLQNGDRWQK-KRWDZBQOSA-N 384.348 5.743 0 50 GKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc(C2CCCC2)cc1 1875343767 UEACUMXKIKYODR-UHFFFAOYSA-N 385.463 5.962 0 50 GKAA CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1 2558051 YREQHYQNNWYQCJ-UHFFFAOYSA-N 376.496 6.372 0 50 GKAA biogenic,in-man CCOC(=O)c1c(NC(=O)c2c(-c3ccccc3)noc2C)sc(C)c1CC 2740319 ICZZVLRRAWCUFQ-UHFFFAOYSA-N 398.484 5.011 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(=O)n2-c2cccc(C(F)(F)F)c2)cc1 2816793 KMUBXTLWKFPQPV-UHFFFAOYSA-N 380.369 5.380 0 50 GKAA CCCC(=O)N(c1nc(-c2ccccc2)c(CCC)s1)c1ccccc1C 2838869 PLVJEULFNHVOIE-UHFFFAOYSA-N 378.541 6.536 0 50 GKAA CCCCCc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1 2857933 CXHHBFMHRVYFQL-UHFFFAOYSA-N 379.529 5.432 0 50 GKAA C/C=C/c1ccc(OCCOc2ccc(C(=O)c3ccccc3)cc2)c(OC)c1 2983744 XDUGXEGHPOJGMT-XVNBXDOJSA-N 388.463 5.417 0 50 GKAA O=C(c1ccccc1)c1nc2scc(-c3ccccc3)n2c1-c1ccccc1 5297789 USYVCFDPTKEPEJ-UHFFFAOYSA-N 380.472 5.961 0 50 GKAA COc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)[nH]2)cc1 13284642 ACOYROSALACEJG-UHFFFAOYSA-N 395.289 6.726 0 50 GKAA CCOc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 13331626 LHIVHIJGXVARND-UHFFFAOYSA-N 398.894 5.244 0 50 GKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(Cc1ccoc1)CC2 22023295 GDJYQGRQSNHDQF-JOCHJYFZSA-N 383.875 5.098 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 43758598 AHWOEMBXZXGDBQ-ZTUKSKMJSA-N 396.659 7.619 0 50 GKAA FC(F)(F)c1cccc(N2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1 55543142 FMQCJQMKCRYBLJ-UHFFFAOYSA-N 389.248 5.334 0 50 GKAA CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1 1848442402 FAJJFIBJWHMGHG-RUZDIDTESA-N 375.943 6.835 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)[C@@H]3CC[C@@](C)(C(=O)O)C3(C)C)cc2)c1C 629878 DJSQHDSOHDWBAC-CYFREDJKSA-N 395.499 5.561 0 50 GKAA COc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1 1062573 IIDVHQYDEWRQCD-UHFFFAOYSA-N 378.497 5.165 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 1158268 RRMNBTTWGCWUHJ-UHFFFAOYSA-N 385.813 5.808 0 50 GKAA COc1cccc(Nc2nc(-c3ccc(OC)c(Br)c3)cs2)c1 1203103 NGKLMBOWYMDPJO-UHFFFAOYSA-N 391.290 5.333 0 50 GKAA COc1ccc([C@@]2(C)CC(C)(C)N(C(=O)C(F)(F)F)c3ccccc32)cc1 1228900 MWCXRAKGPSLVSR-HXUWFJFHSA-N 377.406 5.079 0 50 GKAA Clc1ccc(NC(Nc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 1670660 PMXQUZTWAXOIDB-UHFFFAOYSA-N 384.521 6.214 0 50 GKAA Cc1ccc([C@@](O)(c2ccccc2)[C@](O)(c2ccccc2)c2ccc(C)cc2)cc1 2165805 YOCSNHRJFCUGEU-NSOVKSMOSA-N 394.514 5.475 0 50 GKAA CC(C)(C)c1cc(/C=C2/N=C(c3ccccc3)OC2=O)cc(C(C)(C)C)c1O 2572856 PKBNOIGJYHBNNM-XMHGGMMESA-N 377.484 5.332 0 50 GKAA O=C(c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccccc1)Cc1ccccc1 2773564 VNDQUAZXFQWVNT-UHFFFAOYSA-N 391.339 5.225 0 50 GKAA CC[C@H](C)c1ccc([C@@H](CC)NC(=S)Nc2ccc(OC)c(OC)c2)cc1 2858922 GMPNBOVHWZNVLT-HNAYVOBHSA-N 386.561 5.655 0 50 GKAA COc1ccc(C(=O)Nc2cc(-c3nc4cc(OC)ccc4o3)ccc2C)cc1 4703804 SVOSEYGIMZKKNU-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA Cc1ccc(S(=O)(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 4797787 DGPUSUIIDRLHAV-UHFFFAOYSA-N 398.527 5.761 0 50 GKAA O=C1CC[C@@H](CCNCc2cccc(C(F)(F)F)c2)N1CCC1=CCCCC1 15068838 PLADMFDMLXCKBO-FQEVSTJZSA-N 394.481 5.067 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3C[C@H](C)O[C@H](C)C3)c3cc(C)ccc3n2)cc1 18189887 DDKPNPQXUYRBJK-HDICACEKSA-N 388.511 5.022 0 50 GKAA C[C@]12CC[C@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@H]1CC[C@@H]2O 27645123 UYIFTLBWAOGQBI-GCSUUFGQSA-N 376.496 5.123 0 50 GKAA in-vitro O=C1[C@]2(C[C@@H]2c2ccccc2)CN(Cc2ccccc2)C[C@]12C[C@H]2c1ccccc1 36496931 MXOGLMLNAHOAEG-GUDIABFTSA-N 393.530 5.419 0 50 GKAA c1csc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)c1 100727360 RNLUYTDUBMGOTP-URXFXBBRSA-N 382.488 6.144 0 50 GKAA Cc1ccc(C)c(-n2ncc(NC(=O)c3ccc(F)cc3C(F)(F)F)c2C)c1 151840800 SWIQEGVWVFTALN-UHFFFAOYSA-N 391.368 5.208 0 50 GKAA CCOc1ccc(S(=O)(=O)Nc2c(CC)cccc2CC)c2ccccc12 2325879035 FZWGJKXCFDMRIR-UHFFFAOYSA-N 383.513 5.164 0 50 GKAA CCc1ccc(-c2nc(NC(=S)NC(=O)c3ccccc3C)sc2C)cc1 654409 GGRUBNMHPQPRNF-UHFFFAOYSA-N 395.553 5.116 0 50 GKAA COc1ccc([C@H]2C(=O)C[C@H](c3c(-c4ccccc4)cc4ccccn34)C2=O)cc1 1109109 DVTNDEKOUSLUQW-VWNXMTODSA-N 395.458 5.024 0 50 GKAA O=C(NC1C2CC3CC(C2)CC1C3)c1sc2cc(Cl)ccc2c1Cl 1122126 MRUAAHTYSACBRU-UHFFFAOYSA-N 380.340 5.763 0 50 GKAA CCc1cccc(C)c1NC(=O)CSCc1ccccc1Br 1148623 JWZWUJIOUZZHBM-UHFFFAOYSA-N 378.335 5.192 0 50 GKAA O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(Cl)cc1 1208682 QDERWBMVBNYATN-UHFFFAOYSA-N 396.277 5.644 0 50 GKAA CC1(C)C[C@H](n2c(=S)[nH]c3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1 1252196 FYOXBDIIJPHVCM-MRXNPFEDSA-N 396.556 5.071 0 50 GKAA Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c3c(c(=O)oc12)CCCC3 1808409 PDODLXLEOFCFOK-UHFFFAOYSA-N 389.278 5.866 0 50 GKAA C[C@@H](SCc1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1 2855508 FJUNWXCXWMYUGN-QGZVFWFLSA-N 379.550 6.098 0 50 GKAA Fc1ccc(/C=C/c2nc3ccccc3n2CCCCOc2ccccc2)cc1 4872896 LUDLJJWLXALQDN-SAPNQHFASA-N 386.470 6.205 0 50 GKAA O=C(c1cccs1)N(Cc1cccc(OCc2ccccc2F)c1)C1CC1 14958159 ZBORSTBMEJSCJU-UHFFFAOYSA-N 381.472 5.271 0 50 GKAA Cc1ncc(CN2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)s1 19836869 MSDMSECZCXWOFN-OAQYLSRUSA-N 376.525 5.213 0 50 GKAA C[C@@H](c1ccncn1)N(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 96879115 VIVDXQJMDBBGIL-SFHVURJKSA-N 389.547 5.118 0 50 GKAA Cc1ccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)cc1 640933 LNDPWHCNQRWZRC-UHFFFAOYSA-N 393.053 5.559 0 50 GKAA CCC[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1C(=O)Nc1ccccc1OC 707129 PDMYFFWFBFXATM-GINFMSJVSA-N 397.518 5.957 0 50 GKAA Cc1nc(SCC(=O)c2ccc(Cl)cc2)c2c3c(sc2n1)CCCC3 715660 KXGNKDKNVISNLM-UHFFFAOYSA-N 388.945 5.507 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(F)cc3F)c3ccccc3n2)s1 994497 HQVXSCJFTPNOAO-UHFFFAOYSA-N 380.419 5.802 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1nc(-c2ccccc2)cs1 1151631 PWWVAYHCDKFOLQ-UHFFFAOYSA-N 384.504 5.971 0 50 GKAA Cc1cc(C)c(NC(=O)CSCC(=O)Nc2ccc3ccccc3c2)c(C)c1 1153012 AKYFWNAETYPNSR-UHFFFAOYSA-N 392.524 5.075 0 50 GKAA COc1ccccc1OC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12 1173027 HSDMYUNSVFEPJJ-UHFFFAOYSA-N 383.447 5.746 0 50 GKAA O=C(Oc1c(Cc2ccccc2)c(=O)oc2ccccc12)c1cc2ccccc2o1 1177207 AYHJXNBCBGNCOH-UHFFFAOYSA-N 396.398 5.349 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Nc3cccc(C)c3)c2C(N)=O)C1 2764400 JFNMMDDUSLIZNL-CQSZACIVSA-N 399.560 5.341 0 50 GKAA Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2cc(Cl)ccc2C)c1 3462995 UNIWXMFSNRRLDE-QFIPXVFZSA-N 389.926 6.210 0 50 GKAA CCN(C(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)c1ccccc1 4820297 HYBYXCYWARRKCI-UHFFFAOYSA-N 378.859 5.259 0 50 GKAA O=C(NC[C@@H](O)c1ccccc1)c1ccc(CSc2ccc(Cl)cc2)cc1 5090980 KOFUFQHRULXDRK-OAQYLSRUSA-N 397.927 5.096 0 50 GKAA COc1cccc2cc(-c3nc4ccccc4[nH]3)/c(=N/c3cccc(C)c3)oc12 17130841 AZNNBONKLSEZOT-IZHYLOQSSA-N 381.435 5.526 0 50 GKAA CCCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c1 38140504 LKIBBHRAGQJTCE-UHFFFAOYSA-N 387.439 5.239 0 50 GKAA Oc1cc(-c2cccc3c2Sc2ccccc2S3)cc2c1OCCNC2 67675351 HYQYHGPABOLAPL-UHFFFAOYSA-N 379.506 5.157 0 50 GKAA C[C@H](NCc1nc2ccccc2n1C(F)F)c1nc2ccccc2n1C(F)F 275502470 VLIVCSIUIZLBGL-NSHDSACASA-N 391.372 5.027 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2ccc([C@@H]3CCCO3)s2)cc1 952985617 WVTDPJJPOYNIKE-IBGZPJMESA-N 395.480 5.653 0 50 GKAA COc1ccc(OC2CCN(C(=O)c3ccc(-c4ccsc4)cc3)CC2)cc1 2325876058 JLEFMFNNRFGAPB-UHFFFAOYSA-N 393.508 5.107 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)cc1 990979 DLDPDZITFKVMAJ-UHFFFAOYSA-N 377.465 5.268 0 50 GKAA COc1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl 1011781 XQFPUQNGLCBZNM-NVNXTCNLSA-N 380.252 5.243 0 50 GKAA Cc1nnc(NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)s1 1061945 JPESGOCVIGKDRY-UHFFFAOYSA-N 381.567 5.018 0 50 GKAA COc1ccc(CCCC(=O)Nc2ccc(Br)c(C)c2C)cc1C 1128342 UAKDWWMJMXVIPU-UHFFFAOYSA-N 390.321 5.344 0 50 GKAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@]3(C)C2=O)cc1C 1179687 HMTZBYKCSBMCIE-ZHOCGLOVSA-N 393.486 5.090 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(Br)cc1 1192938 QGGXNWOMISOVGK-UHFFFAOYSA-N 392.636 5.285 0 50 GKAA Cc1cccc(OCCCOc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1 1791545 IPWWAOHPTMXATP-UHFFFAOYSA-N 379.431 5.234 0 50 GKAA COc1cc(CNc2ccc(Br)cc2)ccc1OCc1ccccc1 2845645 INKYNBQFZWNHLY-UHFFFAOYSA-N 398.300 5.649 0 50 GKAA Cc1ccc(CSc2nnc(-c3ccccc3O)n2-c2ccccc2)c(C)c1 2862221 KKQSIPHODOFLOG-UHFFFAOYSA-N 387.508 5.549 0 50 GKAA O=C(c1ccc(-c2cccc(C(F)(F)F)c2)nc1)c1cccc(C(F)(F)F)c1 4038234 ZNUSTZBJDRGDQC-UHFFFAOYSA-N 395.302 6.017 0 50 GKAA Cc1ccc(C)c(NC(=O)COc2c(Cl)cc(Cl)c(Cl)c2Cl)c1 4541771 RWBBNFWJKVMXIB-UHFFFAOYSA-N 393.097 5.935 0 50 GKAA Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 9592573 ZYOGEURCUCABOE-UHFFFAOYSA-N 397.356 5.113 0 50 GKAA COc1ccccc1NC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccc(C)cc1)(C3)C2 12563294 QARVKNZCPZTFQD-VINFYQEGSA-N 375.512 5.480 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C=CCC[C@]4(C)[C@H]3C[C@H](O)[C@@]12C 257356269 HDXFKPPIKDSQGU-SPVSNWJBSA-N 388.592 5.372 0 50 GKAA CCc1ccc(-c2n[nH]c(SC[C@@]3(c4ccccc4)CCCCO3)n2)cc1 1875279499 POTVPGCWMQSGIK-JOCHJYFZSA-N 379.529 5.222 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCc1ccc(Cl)cc1 997363 SYUNXAPRXVDQDA-UHFFFAOYSA-N 395.673 5.540 0 50 GKAA O=C(Cc1ccccc1)Nc1cccc2c(NC(=O)Cc3ccccc3)cccc12 1155492 OJUSZSPEIVTFKZ-UHFFFAOYSA-N 394.474 5.202 0 50 GKAA CC(=O)[C@H](C(=O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 1156048 DSIRTSPYAAKFHY-VXKWHMMOSA-N 394.829 5.805 0 50 GKAA Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)C1CCCCC1 1445859 HBOPYPHXZUUGOK-UHFFFAOYSA-N 397.359 5.134 0 50 GKAA Cc1ccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2ccncc2)cc1 1785827 NSBBPQOKLHGYFR-VMPITWQZSA-N 384.508 5.443 0 50 GKAA O[C@H](c1ccccc1)c1cc2cc(Br)cc(Br)c2o1 4050510 JQTKEBYWPXCVTM-CQSZACIVSA-N 382.051 5.040 0 50 GKAA CCCCc1ccc(NC(=O)c2sc3ccccc3c2Br)cc1 4542606 DETBDJPHYDBDHL-UHFFFAOYSA-N 388.330 6.259 0 50 GKAA O=c1[nH]c(SCc2cccc3ccccc23)nc2sc3c(c12)CCCC3 5237642 COAVHUJYSMLZEZ-UHFFFAOYSA-N 378.522 5.309 0 50 GKAA CC(=O)c1cccc(CN[C@@H](C)c2cnn(-c3cccc4ccccc34)c2C)c1 11840242 WISSCKMNMDHFDU-KRWDZBQOSA-N 383.495 5.387 0 50 GKAA CC(C)=CCC[C@H](C)CN1CCC(n2nccc2NC(=O)C2CCCC2)CC1 12763007 PQQSODSHSPUXBC-IBGZPJMESA-N 386.584 5.031 0 50 GKAA O=C(Oc1cccc2ccccc12)c1nn(CCCCCF)c2ccccc12 96032876 FNMFGMMHNFDPNT-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro Cc1cc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2cc(-c3ccncc3)no2)ccc1F 252485619 HANIVYPRWPTLNJ-ACDBMABISA-N 377.463 5.095 0 50 GKAA c1ccc(Oc2cccc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)c2)cc1 584904407 ICFIGWARIJACRJ-CLJLJLNGSA-N 390.571 5.708 0 50 GKAA O=C(NCc1cccc(F)c1)NC1(c2ccc(C(F)(F)F)cc2)CCCC1 1875305847 KGRPBSZYYZMNRU-UHFFFAOYSA-N 380.385 5.113 0 50 GKAA Oc1ccc(CCNc2nc(Cl)nc3scc(-c4ccccc4)c23)cc1 1875346665 KTSWJEQVEJFPOY-UHFFFAOYSA-N 381.888 5.372 0 50 GKAA COc1ccc(CNc2ccc(Br)cc2C)cc1Br 647168 AOWSOXRLBKYPDJ-UHFFFAOYSA-N 385.099 5.141 0 50 GKAA O=C(Oc1ccc(Cl)c(OC(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1 827847 OEZYQIHDCDPESD-UHFFFAOYSA-N 388.753 5.057 0 50 GKAA CCOc1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl 1060974 QBOAKKSMUKFZCL-UHFFFAOYSA-N 390.917 5.080 0 50 GKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@H]3CCCc4ccccc43)c2c1 1073522 LXYBWXLYTWSRDI-QFIPXVFZSA-N 393.490 5.413 0 50 GKAA CC(C)Oc1cccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 1140450 WCGGTNZNTPHBHA-UHFFFAOYSA-N 381.859 6.172 0 50 GKAA COc1ccc2nc(NC(=O)c3ccccc3Oc3ccccc3)sc2c1 1182584 MCBCKMJYRJOSAR-UHFFFAOYSA-N 376.437 5.350 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4C)c3C)nc2c1 1219000 QOILYTGQXFNPFO-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA COc1ccc(-c2cccc(C(=O)Nc3ccc4c(c3)oc3ccccc34)c2)cc1 2311598 RZTGQLWZVYDWCV-UHFFFAOYSA-N 393.442 6.514 0 50 GKAA biogenic CCOc1cc2oc(C(F)(F)F)c(Oc3ccc(F)cc3)c(=O)c2cc1CC 2546717 KZYTXMFICYEKOP-UHFFFAOYSA-N 396.336 5.704 0 50 GKAA COc1ccc(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCCCC2)cc1 2841748 ABPJMKQRLNOWHZ-UHFFFAOYSA-N 392.326 5.634 0 50 GKAA CCN(CC)c1ccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C)c1 2850712 YHZDFKVDXFICAS-AWEZNQCLSA-N 395.330 5.554 0 50 GKAA C[C@H](SCc1ccccc1)C(=O)Nc1ccccc1Sc1ccccc1 2855507 FJUNWXCXWMYUGN-KRWDZBQOSA-N 379.550 6.098 0 50 GKAA O=c1oc(-c2cccc3c(Br)cccc23)nc2ccc(Cl)cc12 2880931 XPDUIUHLWSBKLR-UHFFFAOYSA-N 386.632 5.424 0 50 GKAA Brc1ccccc1OCCCOc1ccccc1Br 2885618 YFBWWJPTYPMKFP-UHFFFAOYSA-N 386.083 5.060 0 50 GKAA Cc1c(Cl)cccc1NC(=O)[C@@]1(C)CC2c3ccccc3C1c1ccccc12 2976863 UDCKKXDXSPPEGK-QNAFOZIXSA-N 387.910 6.274 0 50 GKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)[C@@H](C(=O)O)C1 4651946 IAJMHXAPLGFHOT-MSOLQXFVSA-N 398.528 5.121 0 50 GKAA O=C(Oc1ccc(Cl)cc1)c1nc(SCc2ccccc2)ncc1Cl 4820729 CKVKZRYFVODASA-UHFFFAOYSA-N 391.279 5.295 0 50 GKAA Fc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 4854264 ACNOLDSTSIOOBL-FXAWDEMLSA-N 384.863 5.783 0 50 GKAA Clc1ccc(Cl)c(/N=c2\scc(-c3ccccc3)n2-c2ccccc2)c1 12377003 DORODRJKRRDLHA-FLFQWRMESA-N 397.330 6.745 0 50 GKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1ccc(OC)cc1 17081547 CEXBDZYOTHADAD-UHFFFAOYSA-N 398.509 5.019 0 50 GKAA COc1cc(CN(Cc2ccccn2)Cc2sccc2C)cc(Cl)c1O 55575736 CKKPQIZVVLTKAG-UHFFFAOYSA-N 388.920 5.022 0 50 GKAA CCCCCC[C@]1(CCCCCCCCCCC(=O)O)OCC(C)(C)N1[O] 100406582 BCSQTDYXKYRTKX-JOCHJYFZSA-N 384.581 6.095 0 50 GKAA in-vitro Cc1ccc(-c2ccc(C(=O)Nc3ccc(OC[C@@H]4CCCO4)cc3)cc2)o1 952968800 DHWGDPJJSCBRDK-NRFANRHFSA-N 377.440 5.065 0 50 GKAA CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CCC(=O)C[C@@H]1CC3 1501008851 AUNLIRXIJAVBNM-BOEKRLAFSA-N 382.632 7.661 0 50 GKAA CC(C)c1ccc(-c2nc(C(=O)NCc3cccc4cc[nH]c34)cs2)cc1 1875387126 PYIUXETZIZPEEB-UHFFFAOYSA-N 375.497 5.345 0 50 GKAA Cc1c(Br)ccc(NC(=O)c2csc(C3CCCCC3)c2)c1C 2325840166 RRSNEDWSIOYNPX-UHFFFAOYSA-N 392.362 6.427 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2 970529 DKXODSAKMJKSQY-UHFFFAOYSA-N 394.496 5.423 0 50 GKAA O=C(c1ccco1)N(CC[C@H](c1ccccc1)c1ccco1)Cc1ccco1 1126164 IBHYCAXRPIWWLS-HXUWFJFHSA-N 375.424 5.330 0 50 GKAA COc1ccc(-c2nc3ccccc3n2Cc2ccccc2Cl)cc1OC 1145322 HYHGXWHOHNNBNE-UHFFFAOYSA-N 378.859 5.422 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NC(=O)COc1ccccc1C 1167762 WRGNVNARAOOQBH-UHFFFAOYSA-N 377.509 5.613 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1nc(-c2ccccc2)cs1 1279662 FOTJBRPEYFCENS-UHFFFAOYSA-N 393.295 5.443 0 50 GKAA Brc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 1601548 JQAGNDRJKSDTEU-UHFFFAOYSA-N 385.304 7.450 0 50 GKAA in-vitro CCCOc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)cc3)s2)cc1 1774298 CPZPUTKQPXVLQF-UHFFFAOYSA-N 386.904 5.428 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(NC(=O)c2ccco2)cc1 4704000 FFYQEBGCXOZJDP-UHFFFAOYSA-N 378.472 5.077 0 50 GKAA Cc1ccsc1C(=O)[C@H]1CCCN(Cc2nc(-c3cccs3)oc2C)C1 12570989 OHUBVPISARBQFN-HNNXBMFYSA-N 386.542 5.176 0 50 GKAA COc1ccc([C@@H](C)N(C)Cc2nc(-c3ccc(OC)c(C)c3)oc2C)cc1 12710963 SLOXJPVEQWLWOV-MRXNPFEDSA-N 380.488 5.169 0 50 GKAA FC(F)Oc1ccc(-c2noc(-c3ccc(OC(F)F)cc3)c2Cl)cc1 13640887 SHSBMCMZBTXCOZ-UHFFFAOYSA-N 387.716 5.865 0 50 GKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2cccc3cnccc23)C1 15074592 RNCCLBXRJOACFL-LJQANCHMSA-N 376.525 5.052 0 50 GKAA COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2sccc2C)C3)c1 55343354 XOPXRQZPOHSWDQ-UHFFFAOYSA-N 395.524 5.135 0 50 GKAA Cc1csc([C@H](C)N(C)Cc2nc(NC3CCCCC3)c3ccccc3n2)n1 64058484 DPPRUZYQRWEWBR-INIZCTEOSA-N 395.576 5.332 0 50 GKAA COc1cccc(-c2nc3cc(F)ccc3cc2CN[C@@H](C)c2cccs2)c1 64093911 WPCLSMZSJAPWFB-HNNXBMFYSA-N 392.499 5.962 0 50 GKAA COc1ccc(-c2csc3ncnc(SC[C@H](O)c4ccccc4)c23)cc1 117406532 YTWWVRMULUBVOL-SFHVURJKSA-N 394.521 5.193 0 50 GKAA O[C@H](C[C@@H]1CCCCCN1c1nc(C(F)F)nc2ccccc12)c1ccco1 229880327 VRVKLUNCBCOGEH-WMLDXEAASA-N 387.430 5.033 0 50 GKAA O=C(NCc1ccccc1)[C@H](Sc1ccc2ccccc2n1)c1ccccc1 334160383 CLANKKBPKVHFDD-HSZRJFAPSA-N 384.504 5.385 0 50 GKAA COCc1cc(NCc2cc(Cl)ccc2Oc2ccc(C)c(C)c2)ncn1 1776004518 LJDGXSSTJHSMOK-UHFFFAOYSA-N 383.879 5.298 0 50 GKAA CC[C@@]1(c2ccc(Cl)cc2Cl)NC(=S)N(c2ccc(Cl)cc2)N1 1123676 LRYSGUBYJVNLFJ-MRXNPFEDSA-N 386.735 5.109 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCC(=O)c1ccccc1 1138629 VSFOGJCGDVIBQN-UHFFFAOYSA-N 384.431 5.284 0 50 GKAA C[C@@H](CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 1151599 GHTJIKMXPKYWKG-INIZCTEOSA-N 377.871 5.703 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Br)o1 1157912 JCTPPSUMMQHRPG-UHFFFAOYSA-N 383.654 5.071 0 50 GKAA Cc1cccc(C)c1NC(=S)NC(=O)/C=C/c1ccc(Cl)cc1Cl 1180743 KVCRLRWUYTXLGV-VQHVLOKHSA-N 379.312 5.137 0 50 GKAA O=C(COc1ccc(Cl)cc1)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1185794 DGUUAPGHUBJEMN-UHFFFAOYSA-N 396.805 5.305 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ncccc3Cl)c3ccccc3n2)s1 1200323 FAEMDDSOBXWUDD-UHFFFAOYSA-N 379.872 5.572 0 50 GKAA c1ccc(Oc2cccc(-c3nc(-c4cccs4)c(-c4ccccc4)[nH]3)c2)cc1 2343892 KOJAWJKERPFKES-UHFFFAOYSA-N 394.499 7.265 0 50 GKAA COc1cccc([C@H]2CN(c3ccc(Cl)cc3)N=C2c2cccs2)c1OC 4948472 DXFRLOBGWSBXSE-QGZVFWFLSA-N 398.915 5.427 0 50 GKAA COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1Cl 5073960 YYMFHWGBNARGDA-OAQYLSRUSA-N 397.305 6.358 0 50 GKAA C[C@H]1CCO[P@@](=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)O1 5676325 QAFHOWGDYORPLY-PPHZAIPVSA-N 378.408 5.997 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCCCCC2)sc2c1CCCCCC2 6595169 JTNUWQRKNCWYSD-UHFFFAOYSA-N 394.606 5.157 0 50 GKAA CCN(CC)CCN(C)Cc1cc2oc(C)c(-c3ccccc3)c2cc1OC 22077770 IQXOPWCXSZXVIE-UHFFFAOYSA-N 380.532 5.190 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757694 OWYXOXZSAKVGHJ-DYZKWEPQSA-N 396.659 7.619 0 50 GKAA CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257347719 RKTOVXAWWQDSMX-WWCHJENQSA-N 388.636 7.157 0 50 GKAA COCC1(N(C)C(=O)c2ccc(-c3cc(C)c4ccc(C)c(C)c4n3)cc2)CC1 534633460 JJXOZPVFWBCERY-UHFFFAOYSA-N 388.511 5.078 0 50 GKAA CC(C)(C)[C@H]1CN(C(=O)c2ccc(Cl)cc2F)C[C@@H](c2ccccc2)O1 1857718298 SAFONUNQJBVRRA-RBUKOAKNSA-N 375.871 5.108 0 50 GKAA Cc1ccc([C@H](c2noc(-c3cccc(Br)c3O)n2)C(C)C)cc1 1875336092 RVPCUIMRYJKNFG-MRXNPFEDSA-N 387.277 5.301 0 50 GKAA Cc1ccccc1OCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 848895 FUSXDPMAHLOLII-UHFFFAOYSA-N 399.446 5.094 0 50 GKAA CCc1ccc(N2Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4=O)cc1 2546341 APJFRFSOCIEQHA-UHFFFAOYSA-N 377.443 5.928 0 50 GKAA O=C(CCc1ccc(-c2ccccc2C(F)(F)F)o1)Nc1ccc(F)cc1F 4542879 ZDTABSIOTJRQAU-UHFFFAOYSA-N 395.327 5.815 0 50 GKAA O=C(Nc1ccc(F)cc1)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2 4694575 ZGUPAOQFOMFPLP-UHFFFAOYSA-N 392.474 5.233 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccc(F)c2)cc1 4715909 GSZYCJOQZHGZME-UNMCSNQZSA-N 396.824 5.861 0 50 GKAA CCc1ccc(Oc2c(C(F)(F)F)oc3cc(O)c(CC)cc3c2=O)cc1 5444934 STTUITRVYZXQBW-UHFFFAOYSA-N 378.346 5.435 0 50 GKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c(C)c1 6271764 AXYUDNSNKSZYPX-UGKGYDQZSA-N 394.927 6.261 0 50 GKAA COc1ccc(-c2nc(CN3CCCC[C@@H]3c3nccs3)c(C)o2)cc1C 12209258 RAXLAMZOOWDFLO-GOSISDBHSA-N 383.517 5.151 0 50 GKAA Cn1c(Cc2ccc(Cl)cc2)nnc1SCc1cccc(C(F)(F)F)c1 13325444 SMGKDUKEDITUSF-UHFFFAOYSA-N 397.853 5.370 0 50 GKAA COc1ccc(/C=C/C(=O)N(Cc2ccc(OCC3CCC3)cc2)C2CC2)cc1 15005075 QXBXHVYESLEKMC-CXUHLZMHSA-N 391.511 5.079 0 50 GKAA C[C@@H](Nc1cc(Br)ccc1Cl)c1ccc(Cl)cc1Cl 109959564 IILUHQCBLSCDGV-MRVPVSSYSA-N 379.512 6.582 0 50 GKAA C1=C(c2ccccc2)c2ccccc2[C@@H]2C=C(c3ccccc3)[C@@H]3CCCC[C@H]3[C@@H]12 216352202 IUIOSELIDULZPF-TZZSCHNBSA-N 388.554 7.735 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C 257348705 IANFNNPXOUVDGW-ZHVPZNAMSA-N 388.680 7.469 0 50 GKAA FC(F)(F)c1ccc(-c2ccc(CNc3cccc(C(F)(F)F)c3)cc2)nc1 263639701 FAWFPCBYTIOKNY-UHFFFAOYSA-N 396.334 6.398 0 50 GKAA FC(F)(F)c1cnc(-c2csc(-c3cccc(Cl)c3)n2)c(Cl)c1 263640005 SLZGVVVFODVUMX-UHFFFAOYSA-N 375.202 6.198 0 50 GKAA COc1ccc(Br)cc1[C@H]1CC(=O)Nc2c1ccc1ccccc21 708314 SJBAVHNLLMFRMI-INIZCTEOSA-N 382.257 5.085 0 50 GKAA COC(=O)c1ccc(Nc2nc(C)nc3sc(-c4ccccc4)cc23)cc1 951856 QIPUCZQYONPZRB-UHFFFAOYSA-N 375.453 5.197 0 50 GKAA CCOc1ccc(-c2cc(C(=O)NCc3ccco3)c3cc(C)ccc3n2)cc1 1012179 WMCDRFIAOIWIAL-UHFFFAOYSA-N 386.451 5.132 0 50 GKAA Cc1oc2cc(OCc3ccccc3F)ccc2c(=O)c1Oc1ccccc1 1157905 OVYAGHATEOBVJL-UHFFFAOYSA-N 376.383 5.612 0 50 GKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1oc2ccccc2c1Cl 2348142 QORNNSIJFVUEDN-UHFFFAOYSA-N 389.798 5.542 0 50 GKAA CCCC(=O)N[C@H](c1ccccc1Cl)c1c(OC(C)=O)ccc2ccccc12 2870330 DCZIZMPVJZNXNL-HSZRJFAPSA-N 395.886 5.424 0 50 GKAA COc1cc(C=O)ccc1OCCCOc1cccc(Oc2ccccc2)c1 2987077 HLMCMFNUCAJJKO-UHFFFAOYSA-N 378.424 5.148 0 50 GKAA CCOC(=O)c1c(Br)sc(-c2ccccc2)c1-c1ccccc1 2999066 ZVVRGOIKZDUDOI-UHFFFAOYSA-N 387.298 6.021 0 50 GKAA Fc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@@H]3c3ccccc3)n2)cc1 4010475 AIFGUAMFAWKBQN-HSZRJFAPSA-N 399.494 6.305 0 50 GKAA CC(C)=C[C@H]1[C@H](C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1(C)C 4686570 XPCIBMOVRSBQDM-AZUAARDMSA-N 380.463 5.255 0 50 GKAA CCC(=O)N(Cc1ccc(OC2CCCCCC2)c(OC)c1)Cc1ccccn1 11880800 LUASEYCCJIWMJK-UHFFFAOYSA-N 396.531 5.131 0 50 GKAA CCOc1ccc([C@H](Nc2ccc(C)cc2)[P@@]2(=O)OCC[C@@H](C)O2)cc1 13468388 LYMPIGUWBRSNLO-KVYOAWSJSA-N 375.405 5.523 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4ccc(C)s4)nc32)cc1 20603140 HLKRRHYORYUWCL-UHFFFAOYSA-N 385.439 5.712 0 50 GKAA COc1cccc(-c2ccc(C(=O)N3CCC[C@H](c4ccccc4)CC3)cn2)c1 71589524 FWWCGNNVOWQBQL-FQEVSTJZSA-N 386.495 5.167 0 50 GKAA c1ccc(S[C@@H]2[C@@H]3CC[C@@H]4[C@@H]3[C@@H]3[C@H](CC[C@@H]23)[C@H]4Sc2ccccc2)cc1 257359114 YMRRKFFMOFJVIH-VATBRQMMSA-N 378.606 6.620 0 50 GKAA C[C@@]1(c2ccc(C(F)(F)F)cc2)CCCN1C(=O)NCc1cccc(Cl)c1 1875279465 KDHNLSRJCCALPJ-IBGZPJMESA-N 396.840 5.580 0 50 GKAA CCCc1cc2c(=S)c(-c3ccc4c(c3)OCCO4)c(C)oc2cc1OC 630494 IXVNCDCOMZPCTK-UHFFFAOYSA-N 382.481 5.870 0 50 GKAA biogenic C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(OCc2ccccc2)cc1 1140966 WGABCWCRFFJKFA-MRXNPFEDSA-N 381.859 5.325 0 50 GKAA CC(C)Oc1ccc(CNCC[C@@]2(c3ccccc3)CCOC(C)(C)C2)cc1 2101954 AQHXOJGUVWTVFI-RUZDIDTESA-N 381.560 5.481 0 50 GKAA biogenic O=C1c2ccccc2N[C@H](c2c(Cl)cccc2Cl)N1Cc1ccccc1 2294360 VQNYYUJKRUVUGH-FQEVSTJZSA-N 383.278 5.760 0 50 GKAA aggregator C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCCCC2)cc1 2850494 WTVRJXXCGVZEAA-CQSZACIVSA-N 393.314 5.390 0 50 GKAA COc1ccccc1C1(c2ccccc2OC)c2ccccc2Nc2ccccc21 3880280 PWUYHKLTOJPAOE-UHFFFAOYSA-N 393.486 6.144 0 50 GKAA COc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3)c2C(=O)O)cc1 4865534 PNAZKTVNVPPPIP-UHFFFAOYSA-N 387.844 5.028 0 50 GKAA O=C(NCC12CC3CC(CC(C3)C1)C2)c1sc2cccc(F)c2c1Cl 6861918 DCTNQOKWYKBKBS-UHFFFAOYSA-N 377.912 5.640 0 50 GKAA C/C=C(\C)CN1CCC(C(=O)Nc2ccc(Oc3ccccc3F)cc2)CC1 12057022 QUZNZRRDGIWWJI-IJUHEHPCSA-N 382.479 5.235 0 50 GKAA COc1cccc([C@@H]2CCCN2Cc2nc(-c3ccc(F)cc3F)oc2C)c1 12593848 CHGIOVWGGSAEOA-NRFANRHFSA-N 384.426 5.274 0 50 GKAA COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)c1cnoc1C 17081503 FHNBCQUKFIQGSD-UHFFFAOYSA-N 398.484 5.048 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SC[C@H](O)CO 27645633 UUOPRYPOAXYNLX-NZRYSPDRSA-N 394.621 5.745 0 50 GKAA in-vitro FC(F)(F)c1cccc(-c2ccc(CN[C@H]3CCO[C@@]4(CCSC4)C3)o2)c1 180962442 OMNQRHHYCDRHTL-LPHOPBHVSA-N 397.462 5.110 0 50 GKAA O=C(OC12CC3CC(CC(C3)C1)C2)c1cn(CC2CCCCC2)c2ccccc12 498050239 IRHHGOJSBHKJPL-UHFFFAOYSA-N 391.555 6.347 0 50 GKAA CSc1ccc(C=C(NC(=O)c2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1 2049286325 YBIOIMORGSGCNP-UHFFFAOYSA-N 399.519 5.521 0 50 GKAA COc1ccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(OC)c1 650224 ZBAAZFZDRLSOIT-OAQYLSRUSA-N 379.481 5.176 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4ccccc4Cl)ccc3O)oc2cc1C 817466 QBZSYLPYTUAQDM-UHFFFAOYSA-N 392.842 5.723 0 50 GKAA CC[C@H](C)C(=O)N1c2ccc(OC)cc2-c2c(ssc2=S)C1(C)C 856744 MPJLGALDSJCEPA-JTQLQIEISA-N 379.572 5.842 0 50 GKAA CCOc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)cc1 997556 ALQFTYXBOAJCPX-GOSISDBHSA-N 396.490 5.792 0 50 GKAA O=C(Nc1ccccc1N1CCOCC1)c1cc2sc3ccccc3c2s1 1061063 RTEBWEFNKVPRJB-UHFFFAOYSA-N 394.521 5.205 0 50 GKAA CC(C)(C)[C@H]1CC=C2C(=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)C1 1422864 VAWMKCNQDSNMFL-HNNXBMFYSA-N 394.465 6.018 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccc(Br)cc3)n2)c(C)c1 1510112 XEEFWCGLPGOWHY-UHFFFAOYSA-N 387.302 5.442 0 50 GKAA CCOc1ccc(-c2c(C)sc3ncn(Cc4cccc(C)c4)c(=O)c23)cc1 1892835 XTMHTWKPLGKGAJ-UHFFFAOYSA-N 390.508 5.189 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12 2081506 GQJCXPVWZRYJPB-UHFFFAOYSA-N 396.490 6.034 0 50 GKAA Cc1ccc2c(c1)[C@@]1(c3ccccc3)Nc3ccc(C)cc3[C@@]1(c1ccccc1)N2 2362276 YSMFJUCYOMAZSW-VSGBNLITSA-N 388.514 6.342 0 50 GKAA O=C(Nc1ccc(Br)cc1)[C@@H](Sc1ccccc1)c1ccccc1 2951464 FBJBUMJZJMYRSP-IBGZPJMESA-N 398.325 5.921 0 50 GKAA COc1cc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)ccc1O 4155088 GXZXADANKQZZEF-UHFFFAOYSA-N 396.490 6.160 0 50 GKAA CC(=O)Nc1cccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)c1 5063750 HSDWYQIJDIFDSH-UHFFFAOYSA-N 377.391 5.531 0 50 GKAA Cc1oc(-c2cc(F)cc(F)c2)nc1CN1CCC[C@H](OCc2ccccc2)C1 12584609 PXBAILQTWZAPIG-NRFANRHFSA-N 398.453 5.109 0 50 GKAA O=C(O)c1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1 12651121 PWMITERXCIMRAY-UHFFFAOYSA-N 380.447 5.184 0 50 GKAA CC(C)=C1[C@H]2CC[C@H]1C1=C2[C@H]2C(=C(C)C)[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]21 101004196 GWBBNCMNRWNXGB-CVGMDECQSA-N 385.507 5.061 0 50 GKAA Cc1nc(C)c(-c2csc(NC(=O)c3scnc3C3CCCC3)n2)s1 184046865 MHQIIQBJYOSLPE-UHFFFAOYSA-N 390.559 5.250 0 50 GKAA CCN(Cc1ccc2[nH]ccc2c1)C(=O)Nc1ccc(OC(C)C)c(OC)c1 252495028 OLDWECYNUSZBKQ-UHFFFAOYSA-N 381.476 5.018 0 50 GKAA CO[C@H](CC(C)C)c1nc([C@@H](Oc2ccc(Br)cc2)C(C)C)no1 1875331602 PKGOPGZDEJDOAO-CVEARBPZSA-N 397.313 5.342 0 50 GKAA Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3cccc(C)c3n2)cc1 991101 PPHFIEXVRWSXLL-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA Cc1cccc(C(=O)N[C@H](Oc2ccccc2Cl)C(Cl)(Cl)Cl)c1 1480436 HOEWRTXSWMATQZ-OAHLLOKOSA-N 393.097 5.154 0 50 GKAA COc1ccc(NC(=O)Oc2ccc(-c3ccccc3)cc2Br)cc1 1640177 QVDZCNKMYJZCLR-UHFFFAOYSA-N 398.256 5.736 0 50 GKAA O=C(O)c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1 2521387 HIMUWSIFPIZKES-UHFFFAOYSA-N 390.433 5.824 0 50 GKAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1sc2ccccc2c1Cl 2970550 IXQYCONOXWNYAN-UHFFFAOYSA-N 375.880 6.378 0 50 GKAA O=C(c1cccs1)c1cn(CCOc2ccc(Cl)cc2)c2ccccc12 3648675 ZWEURFXBRYWTGQ-UHFFFAOYSA-N 381.884 5.666 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)cc1 4427581 SGHPXDLMYHPLOH-JTHBVZDNSA-N 390.870 5.591 0 50 GKAA CC[C@H](C)Oc1c(Br)cc(-c2nc3ccccc3s2)cc1OC 4828607 AFONVRHZWBTUNG-NSHDSACASA-N 392.318 5.912 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)NCc3ccccn3)c2c1 6079468 STZATFWNJVBCOU-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA Cc1ccc(-c2c(C(F)(F)F)nn3c(NCc4ccccn4)cc(C)nc23)cc1 21799418 DMRWZGDZLKDQQZ-UHFFFAOYSA-N 397.404 5.039 0 50 GKAA Clc1ccc2c(-c3ccccc3)cc(N3CCN(c4ccccc4)CC3)nc2c1 225781653 SDPYHPKFUYJQKI-UHFFFAOYSA-N 399.925 5.882 0 50 GKAA COc1ccc([C@H]2CCCN2C(=O)Nc2nc3sc(C)cc3s2)cc1C 2325828053 XNCGOSVBLBDQBF-CQSZACIVSA-N 387.530 5.352 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)c1ccccc1CCc1ccccc1 953126 DVNGOEOLGKRMGF-UHFFFAOYSA-N 379.887 5.695 0 50 GKAA Cc1cc(-c2nc3ccccc3s2)ccc1NC(=O)c1cc2ccccc2o1 1049628 FQDUPADBRUKIQL-UHFFFAOYSA-N 384.460 6.270 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc(N)c2C(=O)Nc2ccccc2Cl)C1 2558449 VXXBOOJHYJJELW-LBPRGKRZSA-N 376.953 5.777 0 50 GKAA CCCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(C)c1-c1ccccc1 2763705 DTBIYOKOBYLEBL-UHFFFAOYSA-N 394.496 5.934 0 50 GKAA O=C(/C=C/c1ccccc1Cl)NCCSCc1c(F)cccc1Cl 2816101 SBVANRYXLAJLBG-CMDGGOBGSA-N 384.303 5.195 0 50 GKAA COc1ccccc1OCCCn1cc(C(=O)c2ccccc2)c2ccccc21 2847127 JXDKWHDQHDUMOC-UHFFFAOYSA-N 385.463 5.350 0 50 GKAA Brc1ccc(N2N=C(c3cccnc3)C[C@@H]2c2ccccc2)cc1 4020537 WKUJFBHGHFCELO-HXUWFJFHSA-N 378.273 5.200 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)c3cc(Cl)ccc3Cl)ccc21 4983036 JHGQLHQPSAQCJH-UHFFFAOYSA-N 383.278 6.374 0 50 GKAA Cc1ccc(-n2nc(C)c(C3SCc4cc(C)c(C)cc4CS3)c2O)cc1 6199521 UDJVOANVOPLBKB-UHFFFAOYSA-N 396.581 5.990 0 50 GKAA C[C@H](NC1CCN(c2ccc(NC(=O)C3CCCC3)cc2)CC1)c1cccs1 14975961 UXFLUEVVRPGOIT-KRWDZBQOSA-N 397.588 5.196 0 50 GKAA Brc1ccc([C@@H]2CC(c3cccs3)=NN2c2ccccc2)cc1 39959749 XRWUFQZNXCGKOK-SFHVURJKSA-N 383.314 5.866 0 50 GKAA CC(=O)O[C@H](CCCN(C)C)c1ccccc1Sc1ccc(Cl)cc1 96028088 UMNNCTPCTPTJHZ-LJQANCHMSA-N 377.937 5.437 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C 257348703 IANFNNPXOUVDGW-PRQLEWBPSA-N 388.680 7.469 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2ccc([C@H]3CCCO3)s2)cn1 952983278 PHIXCTYYLBEXNV-QGZVFWFLSA-N 396.468 5.048 0 50 GKAA CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 1772492473 SMYVCRCXPSLNDH-KQAJCJRLSA-N 388.592 6.090 0 50 GKAA COc1cccc(-c2cc(Cn3ccnc3-c3c(C)ccc4ncccc34)on2)c1 1857692998 CZDQZLYMTPFHFY-UHFFFAOYSA-N 396.450 5.119 0 50 GKAA O=C(NCCCCc1ccc(Cl)cc1Cl)N[C@H]1C[C@H](c2ccccc2)C1 2325866383 JAZGXHMIOKENIP-UAPYVXQJSA-N 391.342 5.562 0 50 GKAA Cc1ccc2nc(-c3ccccn3)cc(C(=O)N[C@@H]3CCCc4ccccc43)c2c1 1073525 LXYBWXLYTWSRDI-JOCHJYFZSA-N 393.490 5.413 0 50 GKAA CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC 1574926 NGIFHAUKQGDVSR-UHFFFAOYSA-N 397.471 5.115 0 50 GKAA in-man O=C(CCNc1ccc(Oc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 2522067 MZACCJKMRXXIRJ-UHFFFAOYSA-N 393.486 6.831 0 50 GKAA CCc1cc(Br)ccc1NC(=S)Nc1cc(Cl)ccc1OC 2855405 XIXLNJKLJAUFKI-UHFFFAOYSA-N 399.741 5.482 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)c3ccccc3)n2)cc1 2875491 FEUCUUJXQBJFKT-UHFFFAOYSA-N 388.414 5.446 0 50 GKAA O=C(CCc1ccccc1)Nc1cccc(-c2csc(-c3ccccc3)n2)c1 4820861 RYFVSYYOBYWJMR-UHFFFAOYSA-N 384.504 6.048 0 50 GKAA O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc(-c2ccc(Cl)cc2)on1 4880531 YNZKKFNBXQFRKW-UHFFFAOYSA-N 382.725 5.146 0 50 GKAA CC(=O)n1cc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)c2ccccc21 5495866 HXEBYSVBXPIGQC-XUZZJYLKSA-N 397.434 5.137 0 50 GKAA COc1cccc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)c1 5746013 PUJHNCPSFPVMJH-UHFFFAOYSA-N 397.858 5.189 0 50 GKAA c1csc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc3ccccc23)c1 5777856 KCBLFJXAJJNGNV-URXFXBBRSA-N 382.488 6.144 0 50 GKAA O=C(CC[C@H]1CCCN(Cc2cc3ccccc3o2)C1)Nc1ccccc1F 12710575 LTMDIRPJABLZRZ-QGZVFWFLSA-N 380.463 5.203 0 50 GKAA Clc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1 20388172 CSNXNWMSPFEWTQ-OAQYLSRUSA-N 379.916 5.426 0 50 GKAA Cc1c(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cnn1C 20615415 NLBGTKLBMVVCLO-UHFFFAOYSA-N 397.404 5.026 0 50 GKAA CCCC[C@H](CC)COC(=O)[C@H]1CC=CC[C@H]1C(=O)OC[C@@H](CC)CCCC 32152136 SVVBLKNHJWTATO-MYGLTJDJSA-N 394.596 6.088 0 50 GKAA in-vitro CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@@H]4CCCC[C@H]4C3=O)cc2)cc1 95496424 ZJWKSAIALILKEX-NHCUHLMSSA-N 377.484 5.456 0 50 GKAA COc1ccc([C@H]2CCCN2C(=O)CCn2c(C)ccc2C)c2ccccc12 253414148 WPKCYKYAQPDYRZ-JOCHJYFZSA-N 376.500 5.021 0 50 GKAA Clc1ccc(-n2nc(Cc3ccccc3)nc2-c2cscn2)cc1Cl 1875348830 DIRDWBFGVSXIOZ-UHFFFAOYSA-N 387.295 5.288 0 50 GKAA CC(C)c1ccccc1NC(=O)CSCc1ccc(Br)cc1 1059100 KVNXSDDUIRTEOM-UHFFFAOYSA-N 378.335 5.444 0 50 GKAA O=S(=O)(Nc1ccc2c3c(cccc13)CC2)c1cc(Cl)ccc1Cl 1112387 NEKXCOKEFMMNRZ-UHFFFAOYSA-N 378.280 5.046 0 50 GKAA O=C(NC1CCCC1)c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 2744868 DKTWDSXQUPZBQT-UHFFFAOYSA-N 385.294 5.881 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1 2982522 YCNSLGNODBPZOT-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1cc(C)c(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c(C)c1 4992438 GLZNJWSUAYYKKV-UHFFFAOYSA-N 376.500 5.153 0 50 GKAA CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)S(=O)(=O)c1cccc(N)c1 5193439 VYJVIHHSUCRCLI-PMACEKPBSA-N 396.641 5.692 0 50 GKAA CCN1C=CC(=C/C=C/C=C/c2cc[n+](CC)c3ccccc23)c2ccccc21 6350970 MLENNECRNUHQQS-UHFFFAOYSA-N 379.527 6.154 0 50 GKAA Clc1cccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c1Cl 19320026 RDRNCKNZDZAKLY-UHFFFAOYSA-N 397.349 6.010 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccccc3OC)nc21 20615381 RIUFGGHBVDCFGK-SNVBAGLBSA-N 391.443 5.038 0 50 GKAA COc1ccc(-c2cs/c(=N\Cc3cnccc3C)n2-c2ccccc2)cc1 102317771 PUAKVZOGOCZPJZ-BZZOAKBMSA-N 387.508 5.019 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H](C)[C@](C)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 118915809 CYQDBDOFCYSROZ-WHWNEZJHSA-N 386.576 5.722 0 50 GKAA c1ccc(CCCn2ccnc2CN[C@H]2CC3(CCC3)Oc3ccccc32)cc1 164346168 XAAZFXYXNGMBEU-QFIPXVFZSA-N 387.527 5.052 0 50 GKAA C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)N[C@H](c2ccccc2)c2ccc3[nH]cnc3c2)o1 252444474 KNSLOEKPQSXQAP-ACVOAUMPSA-N 397.478 5.198 0 50 GKAA COC1=Cc2ccc3c(c2CC1)CC[C@]1(C)[C@@H]3CC[C@H]1[C@H](C)CC[C@H](C)C(C)C 257348597 HGMNCWQJFNALQH-KKYWTPOSSA-N 394.643 7.775 0 50 GKAA Clc1ccc(Cn2c[n+](CCCOc3ccccc3)c3ccccc32)cc1 261490716 QWAYFKMPKRUKAU-UHFFFAOYSA-N 377.895 5.100 0 50 GKAA Cc1nc(-c2ccc(F)c(F)c2)sc1C(=O)N1C[C@@H](C)Cc2ccccc21 2325776560 YPTOHWWWCAQADS-LBPRGKRZSA-N 384.451 5.236 0 50 GKAA Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)NCc3ccncc3)c2c1 650794 MNNKVVHFZRCLLJ-UHFFFAOYSA-N 395.506 5.659 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2c(C)cccc2C(C)C)cc1Br 942037 HCOFLNHLHICHCK-PKNBQFBNSA-N 388.305 5.541 0 50 GKAA COc1ccc(CCNC(=O)c2ccc(CSc3ccc(C)cc3)cc2)cc1 1057058 PPUPUPZDVDUAAW-UHFFFAOYSA-N 391.536 5.268 0 50 GKAA CCCc1ccc(Oc2c(-c3ccc(O)c(C)c3O)n[nH]c2C(F)(F)F)cc1 1172070 ZAGHEVXJIBLVKR-UHFFFAOYSA-N 392.377 5.560 0 50 GKAA Cc1cc(OCc2nc(-c3ccc(Br)cc3)no2)ccc1Cl 1179344 NOSBLJPPEYUDTF-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Br)o1 1208062 GXILFRGBQLXBBY-UHFFFAOYSA-N 383.201 5.103 0 50 GKAA CCCCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(Cl)cc3)ccc12 2125646 MMCFKNSFCLOTQP-UHFFFAOYSA-N 384.859 5.359 0 50 GKAA biogenic CCC(=O)N(CC[C@@H](c1ccco1)c1ccccc1OC)Cc1cccs1 2156735 YGXGUKLXHMRBFR-LJQANCHMSA-N 383.513 5.311 0 50 GKAA biogenic CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccccc2C(F)(F)F)c1 4740449 VRPSMGUDWDTLGB-UHFFFAOYSA-N 378.394 5.332 0 50 GKAA CCc1ccc(-c2c[n+]3c(n2-c2ccc(-c4ccccc4)cc2)CCCCC3)cc1 5569378 BJBRCTQUMQRRBA-UHFFFAOYSA-N 393.554 6.388 0 50 GKAA Cc1cc(Cl)ccc1C(=O)[C@@H]1CCCN(Cc2c(C)nn(C(C)C)c2C)C1 11934263 NBGOVIVPRQQPBO-GOSISDBHSA-N 387.955 5.138 0 50 GKAA Cc1ccc(NC(=O)N(C)C[C@@H]2CCCN(CCc3ccccc3C)C2)c(C)c1 12431472 RVIBWKZOXNMDGN-QFIPXVFZSA-N 393.575 5.030 0 50 GKAA COc1ccc(CN2CCC3(C=Cc4ccccc43)CC2)cc1Br 23279629 RKKSYHVNOAVIJD-UHFFFAOYSA-N 384.317 5.018 0 50 GKAA Cc1ccc(-c2noc([C@@H]3CCO[C@@H]3c3ccc(Cl)c(F)c3)n2)cc1F 170606715 QJCNJDJOCAIMIT-CXAGYDPISA-N 376.790 5.222 0 50 GKAA Cc1ccc(-c2[nH]c3ccccc3c2[C@@H]2CCC(=O)N2CCCOC(C)C)cc1 334163616 YWZMXEWONXAXHU-QFIPXVFZSA-N 390.527 5.622 0 50 GKAA O=C(c1cc(-c2ccc(Cl)cc2)on1)N(Cc1cccs1)c1ccccn1 1857798667 VOWOZXCDGPGZDY-UHFFFAOYSA-N 395.871 5.299 0 50 GKAA CC(C)(C)c1ccc(N[C@@H]2C=C[C@@](C)(c3cccc(Br)c3)CC2)cc1 2325817684 LOBYPMKOGNFACA-FYYLOGMGSA-N 398.388 6.835 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3cc(C)ccc3C)c3ccccc3n2)cc1 995151 YMCYIIKIBWXHNB-UHFFFAOYSA-N 382.463 5.780 0 50 GKAA O=C(Nc1ncc(Cc2ccc(F)cc2)s1)c1ccc(-c2ccc(F)cc2)o1 1060100 IQHKGKWARFVMDT-UHFFFAOYSA-N 396.418 5.524 0 50 GKAA O=C(Nc1cccc2ccccc12)c1cn(-c2ccccc2)nc1-c1cccnc1 1108711 ULPZXMGLCHXFJL-UHFFFAOYSA-N 390.446 5.340 0 50 GKAA COc1ccc(C[C@H](c2nc3ccccc3[nH]2)[C@@H](C)c2nc3ccccc3[nH]2)cc1 1205658 CYYBFUSTFOYCEL-APWZRJJASA-N 396.494 5.578 0 50 GKAA Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(F)cc3F)cc12 2759712 DISYLZQSIRUWPD-UHFFFAOYSA-N 390.433 5.837 0 50 GKAA O=C(CCSc1ccccc1)NCCSCc1c(F)cccc1Cl 2815337 BSIXOSOHDYEKJY-UHFFFAOYSA-N 383.941 5.011 0 50 GKAA CCOc1cc(-c2nc3ccccc3s2)cc(Br)c1OC(C)=O 2879309 IUUACFLRBNYSSZ-UHFFFAOYSA-N 392.274 5.050 0 50 GKAA Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)cc1 2913581 ARLFSZJEHZVUMN-UHFFFAOYSA-N 380.509 5.918 0 50 GKAA COc1ccc(NC(=O)C[C@@H](Cc2ccccc2)[C@H]2CCOC(C)(C)C2)cc1 4064259 RTMADNHZXYVOOH-VQTJNVASSA-N 381.516 5.088 0 50 GKAA biogenic O=C(O)c1ccccc1C(=O)O[C@@H]1CCCCCc2ccc(cc2)CCCC1 4533112 BRYOPFOFPIEBGP-HXUWFJFHSA-N 380.484 5.440 0 50 GKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccc(Cl)cc1 4956602 XLJYVXKBSGBOFL-ROUUACIJSA-N 389.282 5.153 0 50 GKAA c1ccc(-c2[nH]c(-c3ccc4c(c3)OCO4)nc2-c2cccc3ccccc23)cc1 5491466 FUOXDNWWXCMIBV-UHFFFAOYSA-N 390.442 6.293 0 50 GKAA CCOC(=O)c1cc(F)c(Cl)cc1Oc1ccc(Br)cc1F 44126845 BXZCTRUKYKMMLT-UHFFFAOYSA-N 391.595 5.350 0 50 GKAA O=C(Nc1ccccc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@@H](c1ccccc1)N2 169620794 RCPQMDPRNBTMPV-HFHBXGEPSA-N 394.518 6.235 0 50 GKAA O=C([C@H]1C[C@@H]1c1ccccc1)N1CCCC[C@H]1c1ncc(-c2cccc(F)c2)[nH]1 412174284 XQXYNFQAFWOPDC-URVUXULASA-N 389.474 5.073 0 50 GKAA CCOc1cccc(-c2cccc(C(=O)N3CCCC[C@H]3CCCOC)c2)c1 426399234 NWSQPGNDABYDSK-QFIPXVFZSA-N 381.516 5.174 0 50 GKAA O=C(O)[C@H]1C[C@@H](c2ccc(OCc3coc(-c4cccc(Cl)c4)n3)cc2)C1 888093636 CKHBCGLGTCFXEE-IYBDPMFKSA-N 383.831 5.152 0 50 GKAA O=C(N[C@@H]1CC[C@@H](Cc2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866487 MUMOLZWRIIZWHG-BZNRXQDOSA-N 382.935 5.297 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc2c(c1)OCO2 828382 BHSQYQUQOZJMJA-UZLBHIALSA-N 386.451 5.008 0 50 GKAA O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)c1ccc2ccccc2c1 992880 WLXDXKDRAMAXAD-UHFFFAOYSA-N 394.426 5.111 0 50 GKAA Cc1cc(Br)ccc1OCc1nc(-c2ccc(Cl)cc2)no1 1160332 BKJJVHDQCZZYJM-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1ccc(Br)o1 1219049 MRZAWDKWSCZYRK-UHFFFAOYSA-N 399.269 5.571 0 50 GKAA Cc1ccc(N[P@](C)(=O)O[C@@H](c2ccc(Cl)cc2)C(F)(F)F)cc1C 1231929 NKZGWURQRRSGOV-IVCQMTBJSA-N 391.757 6.512 0 50 GKAA CC(C)c1ccc(Nc2nc(Cl)nc(Nc3ccc(C(C)C)cc3)n2)cc1 2308331 NXXMZLKFJPHBRX-UHFFFAOYSA-N 381.911 6.259 0 50 GKAA Cc1ccc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)cc1 2351486 OUJUUCWRJQBJOM-UHFFFAOYSA-N 375.472 5.674 0 50 GKAA CC(C)(C)c1ccc(OCc2ccc(S(=O)(=O)Cc3ccccc3)cc2)cc1 2862678 MPJJJYKCZMWKKI-UHFFFAOYSA-N 394.536 5.537 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4cc(C)cc(C)c4o3)c2)c(Cl)c1 2946649 KVKKSWGYXCSAIM-UHFFFAOYSA-N 390.870 6.326 0 50 GKAA COc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1 4023138 BCOAQHQEKHGLOY-UHFFFAOYSA-N 380.491 6.455 0 50 GKAA biogenic Cc1cc(C)c(C2=NN(c3ccccc3F)[C@@H](c3cccc(Cl)c3)C2)c(=O)[nH]1 4625727 FYXKNOJIIQEJJU-HXUWFJFHSA-N 395.865 5.140 0 50 GKAA Cc1c(NC(=O)Cc2ccc(Cl)cc2)cccc1-c1nc2ncccc2o1 5739537 DWRCBQPADZMDFI-UHFFFAOYSA-N 377.831 5.033 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)N3CCc4ccccc43)c2c1 6789018 CMCSGWLWJJBYQP-UHFFFAOYSA-N 392.502 6.030 0 50 GKAA O=C(Nc1c(F)cc(F)cc1Br)c1ccc(-c2ccccc2)cc1 13331589 UZYKUKPPYSJFOJ-UHFFFAOYSA-N 388.211 5.647 0 50 GKAA CCCCCCOc1ccc(CN2CCN3CCC[C@@H]3[C@@H]2C2CCCCC2)cc1 39408737 FGSAFUBNHSXEAM-FTJBHMTQSA-N 398.635 5.875 0 50 GKAA CC(=O)N1CCC[C@H](Cn2cnc(-c3ccccc3)c2-c2ccc(Cl)cc2)C1 65503838 UQMGEYSYXDGMBJ-SFHVURJKSA-N 393.918 5.129 0 50 GKAA CN(C)c1ccc(NC(=O)N2CC=C(c3cccs3)CC2)c(C(F)(F)F)c1 172242844 ONSRXROIVMKBPY-UHFFFAOYSA-N 395.450 5.154 0 50 GKAA Cc1c(OCC(=O)c2ccc3ccccc3c2)ccc2c3c(c(=O)oc12)CCCC3 622105 PEYFVLJRJSQZGL-UHFFFAOYSA-N 398.458 5.395 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)[C@H]3CC[C@@](C)(C(=O)O)C3(C)C)cc2)c1C 629875 DJSQHDSOHDWBAC-DVECYGJZSA-N 395.499 5.561 0 50 GKAA O=C(c1ccccc1)[C@@H](Sc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1 652185 IPKIAEQEURBQOR-NRFANRHFSA-N 396.475 5.222 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1C[C@H]1c1ccccc1 996416 WOCRMJOCFLQUSI-HOTGVXAUSA-N 399.313 5.315 0 50 GKAA O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)Nc1ccc(Cl)cc1 1071014 RIMGFCWXGHNJCG-FQEVSTJZSA-N 389.886 5.775 0 50 GKAA O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccc(F)cc1 1111711 RAGCQTWWHXEBBP-UHFFFAOYSA-N 389.455 5.048 0 50 GKAA CCC(=O)NC(=S)Nc1ccc(-c2nc3cc([C@@H](C)CC)ccc3o2)cc1 1124392 VKCWESPNMITUFH-ZDUSSCGKSA-N 381.501 5.231 0 50 GKAA CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2CC)cc1 2541810 PWELPDRCQHNJCN-UHFFFAOYSA-N 394.544 5.038 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCCc1ccccc1 2774024 UZHXADHIAUIAOS-UHFFFAOYSA-N 389.282 5.319 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccco1)Nc1ccccc1-2 2918601 NTPDNBWUSVOCHQ-KQDNUWKFSA-N 394.500 5.258 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)c1cc(-c2ccccc2)nc2ccccc12 2922066 NFZJTFJQWQYOMM-UHFFFAOYSA-N 393.273 6.461 0 50 GKAA Cc1[nH]c2ccccc2c1C(c1ccc(O)cc1O)c1c(C)[nH]c2ccccc12 4985910 WGRFFLPOVAZMAB-UHFFFAOYSA-N 382.463 5.857 0 50 GKAA CCOc1ccc(NC(=O)Nc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1 6784060 SDPZKWGIXRYTHP-UHFFFAOYSA-N 398.532 5.049 0 50 GKAA CC(C)(C)C(=O)NCCCc1nc2ccccc2n1Cc1cccc2ccccc12 12381309 WBUBOKBARDGPSS-UHFFFAOYSA-N 399.538 5.333 0 50 GKAA CC(C)(C)[C@@H](Cn1ccnc1)NCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 12437515 VVEFBIZFDJSTDE-HSZRJFAPSA-N 399.542 5.145 0 50 GKAA Fc1ccc(Cn2ccc(NC(=S)Nc3cccc(Cl)c3Cl)n2)cc1 13330892 KDCITBSNWRSSFF-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA O=C(O)c1ccc(-c2ccc3cc(O)c(C45CC6CC(CC(C6)C4)C5)cc3c2)cc1 13815425 VCQGNUWOMLYNNG-UHFFFAOYSA-N 398.502 6.378 0 50 GKAA in-vitro COc1cc(CN2CCC[C@@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)ccc1F 42453688 BLHYROPNYHRDFS-QGZVFWFLSA-N 399.897 5.257 0 50 GKAA Cc1cc(C2(c3ccc(O)c(C)c3)c3ccccc3-c3ccccc32)ccc1O 44075829 NUDSREQIJYWLRA-UHFFFAOYSA-N 378.471 6.078 0 50 GKAA in-vitro COc1cc(Br)ccc1[C@@H]1CCCN1c1nc2ccc(F)cc2o1 1875307058 JHNRNKCXMYNKGQ-HNNXBMFYSA-N 391.240 5.080 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1 842354 HKLYIJLHOMQQAT-UHFFFAOYSA-N 394.858 5.243 0 50 GKAA O=C(COC(=O)c1ccc(OCc2ccccc2)cc1)c1ccc2ccccc2c1 992885 YYKYMRJTPDOZNM-UHFFFAOYSA-N 396.442 5.459 0 50 GKAA Cc1c(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)oc2ccccc12 1177069 YEWKCGPQWILIEP-UHFFFAOYSA-N 386.476 5.120 0 50 GKAA CCOC(=O)c1cccc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c1 1183586 DHYSYCDTJZXDBI-OAQYLSRUSA-N 391.492 5.335 0 50 GKAA Cc1cc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)o2)ccc1Cl 2808131 CRMQCAPAXXLXOM-UHFFFAOYSA-N 390.830 5.078 0 50 GKAA COc1cc(C(=O)Nc2ccc(C)cc2)ccc1OCc1ccc(Cl)cc1 2978970 ANSUPHKOTUFUGK-UHFFFAOYSA-N 381.859 5.488 0 50 GKAA Fc1ccccc1CN(Cc1cccnc1)C[C@@H]1CCCN(C2CCCCC2)C1 15067397 ZFJJZZJUVRJRFD-QFIPXVFZSA-N 395.566 5.268 0 50 GKAA Cc1cc(Cl)ccc1NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1 19813171 HEONQQNRIPGYCO-UHFFFAOYSA-N 390.914 5.459 0 50 GKAA Clc1ccc([C@@H]2CN(c3ccc(-c4ccccc4)nn3)CCO2)cc1Cl 72431094 SBJOVQLQTCLLTN-IBGZPJMESA-N 386.282 5.028 0 50 GKAA O=C(Nc1ccccc1OCC(F)(F)F)N1CC=C(c2cccs2)CC1 118010342 PHMUICUJFDGVMX-UHFFFAOYSA-N 382.407 5.010 0 50 GKAA Cc1nc(-c2cccc(C(=O)N3CC[C@@H](C(F)(F)F)C(C)(C)C3)c2)cs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c1nnc(CNc2ccc(Oc3nc4ccccc4s3)c(Cl)c2)s1 435894845 XOFNUKKRIKWAFY-UHFFFAOYSA-N 388.905 5.514 0 50 GKAA CC[C@H](C)Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1Cl 1857799940 PJCVHYOPWZRGDS-HNNXBMFYSA-N 376.891 5.951 0 50 GKAA CC[C@H](C)c1nc(-c2ccn3cncc3c2)n(Cc2ccc(C(F)(F)F)cc2)n1 1875348288 MGPRUOVBVRFTBX-AWEZNQCLSA-N 399.420 5.173 0 50 GKAA COc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c1 1167566 YDPAIUPOZGINGY-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA CC(=O)[C@H](C(=O)c1ccccc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 1178392 WYGFRXFLYCUKSU-VXKWHMMOSA-N 376.839 5.666 0 50 GKAA CCc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3O)nc2c1 1208002 REDLVJZQSFGUDC-UKTHLTGXSA-N 384.435 5.415 0 50 GKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)Oc1ccc(Cl)c(Cl)c1 2156472 XYRVEHNPRFKMBV-UHFFFAOYSA-N 385.461 6.565 0 50 GKAA c1ccc2[nH]c(SCCCCCCSc3nc4ccccc4[nH]3)nc2c1 2665577 ZINPCBJWUBPCAL-UHFFFAOYSA-N 382.558 5.884 0 50 GKAA CCOc1ccccc1OCCCCOc1ccc(Cl)cc1Br 2985611 PQZRUWMXGMQKGU-UHFFFAOYSA-N 399.712 5.739 0 50 GKAA OC(c1ccccc1)(c1ccccc1)c1nc2ccccc2n1-c1ccccc1 3876722 VRSLVUOLVKVAQQ-UHFFFAOYSA-N 376.459 5.310 0 50 GKAA CCc1ccc2oc(-c3cc(NC(=O)c4ccc(OC)cc4)ccc3O)nc2c1 4837937 OWFQTWPCMCXEMP-UHFFFAOYSA-N 388.423 5.024 0 50 GKAA Cc1c([C@H](C)NCc2c(F)cccc2Cl)cnn1-c1ccc(F)cc1F 11839756 YPTSTCMTQAOLNX-NSHDSACASA-N 379.813 5.102 0 50 GKAA Cc1cccc(-n2cc(CNCc3ccc(C)o3)c(-c3cccc(F)c3)n2)c1 12718505 DCKKOEAEZKMCRQ-UHFFFAOYSA-N 375.447 5.178 0 50 GKAA C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2I 85344718 DHZJEYGWSNDRGN-JJJXKZEHSA-N 398.328 5.239 0 50 GKAA COc1ccc(C(=O)c2cn(CC3CCCCC3)c3ccccc23)c2ccccc12 96024614 LMENRXZOUBANKQ-UHFFFAOYSA-N 397.518 6.614 0 50 GKAA in-vitro C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1cc(F)cc(F)c1 1875306086 RWYKAVRANKWTPX-LJQANCHMSA-N 398.375 5.613 0 50 GKAA CCC[C@@H](N[C@H](C)CC1C[C@@H]2CC[C@H](C1)N2)c1ccc(Oc2ccccc2)cc1 1875343556 NBNPBGJAJAQYJP-FGWKMNFCSA-N 392.587 6.219 0 50 GKAA Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1C 1154684 VZKGPCVLROYFFK-UHFFFAOYSA-N 394.430 5.445 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1sc(C)c(C)c1C(=O)OC(C)C 1200739 JVKHLKRKUOKBFU-UHFFFAOYSA-N 398.484 5.146 0 50 GKAA Cc1sc(CCc2nc(-c3ccccc3)c(C)s2)nc1-c1ccccc1 2666549 XTDIYFYSFRNGKB-UHFFFAOYSA-N 376.550 6.336 0 50 GKAA CC[C@@H](C)OC(=O)c1c(NC(=O)c2cc(C)c(C)s2)sc2c1CCCC2 2731115 KSSYMDCAZAGLJI-GFCCVEGCSA-N 391.558 5.513 0 50 GKAA O=C1c2ccccc2N[C@@H](/C=C/c2ccccc2)N1c1cccc(C(F)(F)F)c1 2999281 MRYWIDJHVPAQQB-QZMUEMGWSA-N 394.396 5.817 0 50 GKAA Cc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1C 4858587 NYRLKDPAKCWFFK-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)cc1 6230589 FRZRVBXZLHFDTA-GMAHTHKFSA-N 390.870 5.591 0 50 GKAA CN(Cc1ccc(F)cc1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 11878619 VKSATPZZMXJLBW-UHFFFAOYSA-N 387.458 5.021 0 50 GKAA O=C(CC[C@H]1CCCN(Cc2ccc(Cl)s2)C1)Nc1ccccc1F 11934865 HHOVNNGBIJEGAR-CQSZACIVSA-N 380.916 5.172 0 50 GKAA Cc1cccc(OC[C@@H]2CCCN(Cc3nc(-c4ccsc4)oc3C)C2)c1 20916840 QRTGOAHQJXNXEJ-GOSISDBHSA-N 382.529 5.311 0 50 GKAA O=C(Nc1ccc(Br)cc1)N(C1=NCCCCC1)C1CCCCC1 25757645 SCUYEGLTFPEIJU-UHFFFAOYSA-N 392.341 5.588 0 50 GKAA FC(F)(F)c1ccccc1CC[C@H]1CCCN(Cc2cncn2C2CC2)C1 72163102 VOQTZJWUFPDJDQ-MRXNPFEDSA-N 377.454 5.082 0 50 GKAA Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C 118901245 KOHMUAMPZUHGNV-UHFFFAOYSA-N 388.891 5.267 0 50 GKAA in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@](C)(CCc1ccccc1)[Si](C)(C)C 169831408 ACLJINCIOUTCMZ-SPHCQZIESA-N 388.668 6.722 0 50 GKAA Cc1cc2oc(=O)cc(CN[C@@H](c3cccs3)C(C)(C)CO)c2cc1C(C)C 242317047 YWWKWRHJKGUNGI-QFIPXVFZSA-N 399.556 5.136 0 50 GKAA C[C@H](c1cccs1)N(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)O 299760438 HQVVOUBRPSEWJA-MRXNPFEDSA-N 381.497 5.072 0 50 GKAA CSc1cccc(CN(C(=O)c2cccc(NC(=O)C(C)C)c2)C(C)C)c1 1506402406 RSPBXYAPVDUCFF-UHFFFAOYSA-N 384.545 5.054 0 50 GKAA COc1ccccc1N1C(=O)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 1209055 ANQJAAOKKRGWMK-NVNXTCNLSA-N 380.252 5.243 0 50 GKAA O=C(Nc1ncc(Cc2cc(Cl)ccc2C(F)(F)F)s1)c1ccccc1 2879173 ZOLRXGZGQGRFNX-UHFFFAOYSA-N 396.821 5.658 0 50 GKAA COc1cc(SC)ccc1C(=O)NCCC(c1ccccc1)c1ccccc1 2999359 NSSDFHHCPFEMNG-UHFFFAOYSA-N 391.536 5.369 0 50 GKAA C[C@@H]1CCO[P@@](=O)(C2(Nc3ccc(Cl)c(Cl)c3)CCCCC2)O1 3149493 VUFSEIDNUJEDPV-SPSFWMDKSA-N 378.236 6.084 0 50 GKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccccc3F)cc2o1 3214456 NQMQFJCWWXQDLV-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA Cc1ccc(C(=O)C[C@@H](Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)cc1 4593270 OQFHJHRFDYXGEB-OAQYLSRUSA-N 399.412 6.320 0 50 GKAA CC(C)c1nc(C(=O)N2CCC[C@@H](C(=O)c3cccc4ccccc34)C2)cs1 11713597 MQQQPGJFPFKIPH-QGZVFWFLSA-N 392.524 5.155 0 50 GKAA CC[C@@H](C)CN1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 12039106 CLVPDTFXZFHDDH-DENIHFKCSA-N 386.543 5.431 0 50 GKAA COc1ccc2oc([C@H](C)NC(=O)Nc3ccc4c(c3)OC(C)(C)O4)c(C)c2c1 170622292 KFHSUPIEFKWZBQ-ZDUSSCGKSA-N 396.443 5.140 0 50 GKAA COc1ccc(/C=C2\C=C[C@@H]3CC[C@@H]4[C@@H]5CCC[C@]5(C)CC[C@@H]4[C@@]3(C)C2)cc1 257348666 HWNRHUBPDALSTP-ZWADULKBSA-N 376.584 7.287 0 50 GKAA CC(=O)N1CC2=Nc3cccc4c3c(cn4C(C)C)[C@H](c3ccccc3)C2=C1O 409413502 FUNVDLVAEKAGQR-NRFANRHFSA-N 385.467 5.072 0 50 GKAA O=C(Nc1nc(-c2cccc(Cl)c2)cs1)c1cccc(C(F)(F)F)c1 1875303529 CDXMHJANLDJTDM-UHFFFAOYSA-N 382.794 5.735 0 50 GKAA CC(C)CCc1ccc(S(=O)(=O)Nc2ccccc2Oc2ccncc2)cc1 1875335659 BGTCEVISXIZTIE-UHFFFAOYSA-N 396.512 5.263 0 50 GKAA CC(C)(C)c1ccc([C@H](NCc2cnc(O)c3ccccc23)C(F)(F)F)cc1 1875357532 KSJVIJNSBDELNQ-IBGZPJMESA-N 388.433 5.631 0 50 GKAA CC(C)[C@@H]1N(C(=O)Nc2cnn(-c3ccccc3F)c2)CC12CCCCCC2 2325828742 PWOWCNAADSAHKP-FQEVSTJZSA-N 384.499 5.224 0 50 GKAA Cc1nn(C(=O)c2ccccc2Br)c(C)c1Sc1ccccc1 633935 FVKMJTIZTHJLPL-UHFFFAOYSA-N 387.302 5.102 0 50 GKAA Cc1ccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc3c2CCC3)cc1 708357 WFNKNYLTEFVVHM-UHFFFAOYSA-N 390.508 5.358 0 50 GKAA O=C(NCc1ccccc1)c1ccccc1C(=O)Nc1cccc2ccccc12 753789 TVLDXCXBIMDHHU-UHFFFAOYSA-N 380.447 5.022 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O)cc2)cc1 991649 GEKMGXOSWJZGLZ-NHCUHLMSSA-N 393.483 5.382 0 50 GKAA CCOc1ccccc1NC(=O)c1cc(-c2ccncc2)nc2c(C)cccc12 1068254 YFFUZUJCPJNTPI-UHFFFAOYSA-N 383.451 5.256 0 50 GKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)C(c2ccccc2)c2ccccc2)c1 1141046 JPWPDVBDYKEWDJ-UHFFFAOYSA-N 392.886 5.459 0 50 GKAA Cc1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c(C)c1 2081992 ZVRFHYJECSFLHF-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CC1CCN(c2nc(-c3ccc(Br)cc3)nc3ccccc23)CC1 2333747 OYTWSAZMJYQRPN-UHFFFAOYSA-N 382.305 5.296 0 50 GKAA Cc1ccc(-c2c(C)sc(NC(=O)C(F)(F)F)c2C(=O)OC(C)C)cc1 2763781 DAVSQPHBIYHVQP-UHFFFAOYSA-N 385.407 5.098 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 2984477 ORDAZWKGFCMULW-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA CSc1ncc(Cl)c(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)n1 6697336 DXZKIPWTBQBQQJ-UHFFFAOYSA-N 383.087 5.064 0 50 GKAA CCC(CC)N1CCC[C@H](C(=O)Nc2ccccc2-c2ccc(OC)cc2)C1 12195726 PIQBFBODJKOJST-IBGZPJMESA-N 380.532 5.201 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1C 36294595 HZMLAMXVETUEJZ-UHFFFAOYSA-N 381.519 7.038 0 50 GKAA in-vivo CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@]4(C=NO5)[C@H]3CC[C@@]21C 118915750 HDHGWPLBZGZAAW-LOPHSMOUSA-N 399.663 7.472 0 50 GKAA C[C@H](c1nc(O)c2c(-c3ccccc3)csc2n1)N1CC[C@@H]2CCCC[C@H]2C1 253498826 VZLMWVKMALNKHM-RYRKJORJSA-N 393.556 5.637 0 50 GKAA CCC[C@@H](c1nc(-c2nc(C)cs2)nn1[C@@H](C)C1CCOCC1)C(C)C 1875347654 BDZHFUINCFEGMK-DOTOQJQBSA-N 376.570 5.237 0 50 GKAA COc1ccc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc1 669831 IMRVLTUPOQPAEC-UHFFFAOYSA-N 376.525 5.204 0 50 GKAA CCN(C(=O)COc1ccc2ccccc2c1Br)c1ccccc1 676484 GOMJKDQXDFFYCX-UHFFFAOYSA-N 384.273 5.034 0 50 GKAA Cc1cc(C)c(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)c(C)c1 946513 YGTVROWSHFUEAY-UHFFFAOYSA-N 391.323 6.294 0 50 GKAA O=C(c1csc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 999745 ONQYXJNDMVJGBK-UHFFFAOYSA-N 391.323 5.171 0 50 GKAA O=c1oc2cc(-n3nc4ccc5ccccc5c4n3)ccc2cc1-c1ccccc1 2066760 ZHMDPDYBWDMLGE-UHFFFAOYSA-N 389.414 5.347 0 50 GKAA COc1ccc([C@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)cc1OC 4725703 YIIRNXFPKCFNHS-GOSISDBHSA-N 382.460 5.260 0 50 GKAA CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccccc1 5311598 SHBRHTOZDXPONS-UHFFFAOYSA-N 378.526 5.381 0 50 GKAA O=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(F)ccc1F 12204315 VCLYLPPJNVPEKT-QFIPXVFZSA-N 380.438 5.110 0 50 GKAA CCCCc1nc(CN2CCC[C@H](c3[nH]ncc3-c3ccc(Cl)cc3)C2)c[nH]1 12242428 FZUCPZHHDUOYEB-KRWDZBQOSA-N 397.954 5.175 0 50 GKAA Cc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN(Cc3ccc(C)s3)C2)n1 20776599 QBWWMUQCYLVMKC-SFHVURJKSA-N 381.520 5.341 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3ccc(Cl)cc23)c2ccccc21 71746331 ZFJGDZVHMJACQT-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro COC(=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 253609754 FELXMWLVJDZDPZ-WLIQEFDMSA-N 388.592 5.804 0 50 GKAA COc1ccc(C(=O)Nc2nc(-c3oc4ccc(F)cc4c3C)cs2)cc1 1775965147 VTINHZAWRLTZHY-UHFFFAOYSA-N 382.416 5.265 0 50 GKAA COc1cccc([C@@H](C)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 649047 SORJMUBSFDTIEW-SNVBAGLBSA-N 380.296 5.708 0 50 GKAA COc1cccc(OC)c1C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 692512 HOCQVFZOLCKPAQ-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA COc1ccccc1-c1coc2cc(OCc3ccccc3F)ccc2c1=O 728012 BUMNPRADYLMQRI-UHFFFAOYSA-N 376.383 5.187 0 50 GKAA biogenic Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(Cl)cc1Cl 1060344 IKCKIBXBKIFQIF-UHFFFAOYSA-N 396.277 6.097 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1OC1CCCCC1)c1ccc(F)cc1 1084498 CYDKZIUCKHDXQC-UHFFFAOYSA-N 381.369 5.808 0 50 GKAA Cc1ccc(C(=O)Nc2nnc(SCc3ccc(Cl)cc3)s2)cc1 1156258 GJCRUBRNFCRLET-UHFFFAOYSA-N 375.906 5.045 0 50 GKAA COc1cccc(C(=O)Nc2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)c1 1208269 HCLHJPHSRVZEKL-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA Cc1cccc(C(=O)N[C@@H](Oc2ccccc2Cl)C(Cl)(Cl)Cl)c1 1480437 HOEWRTXSWMATQZ-HNNXBMFYSA-N 393.097 5.154 0 50 GKAA CC(C)OP(=O)(OC(C)C)[C@H](Nc1ccccc1)c1c[nH]c2ccccc12 2495560 VQAOWPGJQREDJS-NRFANRHFSA-N 386.432 6.322 0 50 GKAA CCCCc1ccc(Oc2cc(N3CCOCC3)nc(-c3ccccc3)n2)cc1 2865122 GCPBTETUJAPPJH-UHFFFAOYSA-N 389.499 5.115 0 50 GKAA c1ccc(CN2CCC(NCCC(c3ccccc3)c3ccccc3)CC2)cc1 4022964 NYJKZVLCWQMQDM-UHFFFAOYSA-N 384.567 5.463 0 50 GKAA N=C(N)SCc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1 4724980 GZUGQLGJPDNUSC-UHFFFAOYSA-N 384.508 5.333 0 50 GKAA COC(=O)c1ccccc1Nc1ccc2ccc(Cc3ccccc3)c(O)c2n1 5929293 FRIJKOCRLPJVKM-UHFFFAOYSA-N 384.435 5.061 0 50 GKAA COc1ccc(Cl)cc1-c1nnc(SCc2ccc(Cl)cc2)n1C 14084372 CQLGJYKVBBMQFV-UHFFFAOYSA-N 380.300 5.090 0 50 GKAA COc1ccc(NC(=O)CC23C[C@@H]4C[C@H](C2)CC(c2ccccc2)(C4)C3)cc1 16320143 OIDQJUJRNASSQO-VINFYQEGSA-N 375.512 5.562 0 50 GKAA O=C(c1cc(Br)ccc1Cl)N(C1CCCCC1)C1CCCCC1 17081617 ZCKWMRVHYNGLFI-UHFFFAOYSA-N 398.772 6.210 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cc(-c3ccccc3Cl)on2)on1 33269962 LBYMMBZKDDCTIM-QGZVFWFLSA-N 385.851 5.084 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4cccc(C)c4C)CC3)ccc21 55543235 SSEHMMVQOUIWKE-UHFFFAOYSA-N 397.566 5.753 0 50 GKAA O=C(Nc1cccc2ccccc12)c1nn(CCCCCF)c2ccccc12 96024616 XBSWUIWDRFCAGZ-UHFFFAOYSA-N 375.447 5.582 0 50 GKAA in-vitro CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](c3ccccc3)[C@H]1[C@@H]2C 101120537 XPNCKFMJHYMAMG-OLUVOFJCSA-N 391.511 5.841 0 50 GKAA Nc1c(C(=O)Nc2ccc(O)cc2)sc2nc(-c3ccc(Cl)cc3)ccc12 144198059 SCIZKGYHKPMVJA-UHFFFAOYSA-N 395.871 5.157 0 50 GKAA C[C@@H]1CCC[C@H](N[C@@H]2c3ccccc3C(=O)N2[C@H](C)CCc2ccccc2)[C@@H]1C 248051519 BCZVUJXTCZOTIK-PDERJYMOSA-N 390.571 5.577 0 50 GKAA COc1ccc(-c2n[nH]cc2-c2cc(OC/C=C/c3ccccc3)ccc2O)cc1 888089054 FSMSWEALHMANHP-VMPITWQZSA-N 398.462 5.550 0 50 GKAA CCC[C@H](Nc1cnn(CC(C)(C)O)c1)c1ccc(Oc2ccccc2)cc1 2325822437 XOGOKGDUJQWHCF-QFIPXVFZSA-N 379.504 5.400 0 50 GKAA Fc1cccc(-c2ccc(Nc3ccc(OCCn4ccnc4)cc3)nc2)c1F 2356138322 LZDNPMRNPPZBPA-UHFFFAOYSA-N 392.409 5.046 0 50 GKAA CC(C)c1ccc(/C=C/C(=O)Nc2ccc(I)cc2)cc1 1227326 KKIXFIJZXPXTGE-LFYBBSHMSA-N 391.252 5.067 0 50 GKAA CCCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccco1 2101311 YCSANYDGOQAFPF-UHFFFAOYSA-N 389.860 5.481 0 50 GKAA Cc1cc2c(cc1C)-c1c(sn(-c3cccc(Cl)c3)c1=S)C(C)(C)N2 2371978 PNONRPFWJNYTTG-UHFFFAOYSA-N 386.973 6.866 0 50 GKAA CC(C)Cn1c(-c2ccc(COc3ccc(C(C)(C)C)cc3)o2)n[nH]c1=S 2793165 DHQKYGQRCHTSFM-UHFFFAOYSA-N 385.533 5.733 0 50 GKAA COc1ccc(-c2nnc(SCc3ccccc3)n2Cc2ccccc2)cc1 2859378 AFRXDQCAGPORFS-UHFFFAOYSA-N 387.508 5.294 0 50 GKAA O=C(Nc1ccccc1Cl)c1csc(-c2ccccc2)c1-c1ccccc1 2998324 VWWDOYWGHRPOIZ-UHFFFAOYSA-N 389.907 6.988 0 50 GKAA COc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(OC)cc3)c2O)cc1 3107096 SJUMCYUQRULPRQ-UHFFFAOYSA-N 382.459 6.410 0 50 GKAA O=C(Nc1ccc(OC(F)(F)Cl)cc1F)c1ccc(C(F)(F)F)cc1 3617932 XFHOIJQQRNEOEG-UHFFFAOYSA-N 383.675 5.265 0 50 GKAA COP(=O)(OC)[C@H](Nc1cc(Cl)cc(Cl)c1)c1c[nH]c2ccccc12 4947659 SPJLKMANYYGOMK-KRWDZBQOSA-N 399.214 6.071 0 50 GKAA COc1ccc(Br)cc1C(=O)Nc1ccc2c(c1)oc1ccccc12 5068952 SYAIVMLMLKOWMW-UHFFFAOYSA-N 396.240 5.609 0 50 GKAA CC(C)(C)c1ccc(-c2cc(C(=O)O)c3ccc(Br)cc3n2)cc1 6563547 JYWYHUPQVZWETH-UHFFFAOYSA-N 384.273 5.660 0 50 GKAA Cc1ccc(C)c(-n2cc(CNCc3cccc(C)n3)c(-c3ccccc3)n2)c1 11821752 PGWCRVRIWAKILR-UHFFFAOYSA-N 382.511 5.149 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccc(Cl)cc3)on2)on1 33269977 UUYOGXAJZFBTHB-KRWDZBQOSA-N 385.851 5.084 0 50 GKAA Cc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)cc2)cc1 526056032 GDGPZMCYMYJWJY-FQEVSTJZSA-N 380.488 5.000 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3 1501008974 VUKORTMHZDZZFR-VOTLPYSXSA-N 384.648 7.453 0 50 GKAA O=C(NCc1ccc(Cl)cc1)N[C@H]1CCC[C@H]1c1ccccc1C(F)(F)F 1875306310 ZXIGUOKFGCNFJB-WMZOPIPTSA-N 396.840 5.494 0 50 GKAA O=c1cccc(N2CCC[C@@H](CCCc3ccccc3)C2)n1Cc1ccccc1 2325841179 HKTAPYDTOHJVHT-HSZRJFAPSA-N 386.539 5.136 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)NCC(C)(C)N1C[C@H](C)C[C@@H](C)C1 2325863111 WCBXOYWDHGWAFW-QZTJIDSGSA-N 384.564 5.262 0 50 GKAA O=C(CC1CCCCC1)Nc1ccccc1SCc1cn2ccccc2n1 2325895248 KOLVDAAUNMOPIQ-UHFFFAOYSA-N 379.529 5.536 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1NC(=O)c1ccco1 678613 AOLPKZUNAGPCSY-UHFFFAOYSA-N 387.222 5.955 0 50 GKAA Cc1cc(Br)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)c1 690367 QEMVEJNYRBLXMT-UHFFFAOYSA-N 393.325 5.569 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c2ccccc12 724213 QZGWHXKNPZMOCU-UHFFFAOYSA-N 379.419 5.604 0 50 GKAA Cc1cc2nc(-c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)oc2cc1C 989869 XNKMNZOPKCWDFP-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(F)c(F)c1 1025161 DXMJAFCXPUXXHU-UHFFFAOYSA-N 383.181 5.487 0 50 GKAA O=C(N[C@@H](c1ccccc1)c1ccc(Br)cc1)c1cccc(F)c1 1143423 WDMFLPNLZAEQIA-IBGZPJMESA-N 384.248 5.108 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4cccc(C)c4)nc3c2)c1 1156549 FZOMQJHAACYFFY-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)Nc2ccccc2)cc1 1225503 HLPAZYARZPDRAL-RCCKNPSSSA-N 390.870 5.058 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccccc1OCC 1768333 NFOKQBLNHZJWNI-UHFFFAOYSA-N 395.480 5.243 0 50 GKAA CCc1ccc(Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1 2953527 DEDOBJHEWHGCGH-UHFFFAOYSA-N 382.872 5.876 0 50 GKAA Cc1ccc(NC(=O)c2ccc(-c3ccccc3C(F)(F)F)o2)cc1Cl 4542029 UWLOXGXSPWMGGP-UHFFFAOYSA-N 379.765 6.180 0 50 GKAA COc1ccc(-c2ccc(C(=O)Nc3cccc(Cl)c3C)o2)cc1Cl 4543229 GKDQYKHJKVYMCT-UHFFFAOYSA-N 376.239 5.823 0 50 GKAA CC(C)(C)c1ccc(C(=O)C[C@@H](Nc2ccc(F)cc2)c2ccccc2)cc1 4753565 NYLNPTWTAXENAG-HSZRJFAPSA-N 375.487 6.549 0 50 GKAA Cc1ccccc1-n1c(/C=C/c2c(C)[nH]c3ccccc23)nc2ccccc2c1=O 4785225 CBTLLNFRHYPWMM-FOCLMDBBSA-N 391.474 5.654 0 50 GKAA aggregator CCC(CC)C(=O)Nc1cccc(C(=O)Nc2nc(-c3ccccc3)cs2)c1 4814264 QOAVSBMMGCLJRV-UHFFFAOYSA-N 393.512 5.437 0 50 GKAA O=C(c1sccc1Cl)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1 11665438 BESKCWXZOVJYDS-LJQANCHMSA-N 393.899 5.066 0 50 GKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)[C@H](C)c1nccs1 12749888 OJIGVYPHHHLYST-LLVKDONJSA-N 381.423 5.318 0 50 GKAA O=C(CSc1nc2ccccc2n1-c1ccccc1)c1ccc(F)cc1F 13000164 XVDHXYHFMLJQSP-UHFFFAOYSA-N 380.419 5.279 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2[C@@H](C)CCC[C@H]2C)c2cccc(Cl)c2n1 18083263 WIOJSSMHSAOOAV-CALCHBBNSA-N 392.930 6.267 0 50 GKAA COc1ccccc1[C@H](Nc1ccccn1)P(=O)(OC(C)C)OC(C)C 19873655 YJBJKHQQXSQNOX-LJQANCHMSA-N 378.409 5.244 0 50 GKAA C[C@H](OC(=O)c1ccc(CC(C)(C)C)cc1)c1nc2ccccc2n1C(F)F 1875343929 YNSYOGPZGVBFSB-AWEZNQCLSA-N 386.442 5.938 0 50 GKAA Cc1ccc2c(C)c(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)oc2c1 2050024894 GPSBVAVRNSUUHS-UHFFFAOYSA-N 398.487 6.579 0 50 GKAA CCOC(=O)c1c(NC(=O)Nc2ccccc2)sc(-c2ccccc2)c1C 1156640 LIDXBYRZIUWUKS-UHFFFAOYSA-N 380.469 5.544 0 50 GKAA Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@]3(C)C2=O)cc1C 1179688 HMTZBYKCSBMCIE-APHRQVLFSA-N 393.486 5.090 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)s2)sc2c1CC[C@H](C)C2 1226019 BPLDNRJHSMFTPT-VIFPVBQESA-N 383.922 5.017 0 50 GKAA CC[C@@H](C(=O)Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccccc1 2734170 FYDNIFWHHXEMOL-JOCHJYFZSA-N 398.531 6.609 0 50 GKAA Cc1cccc(-n2c(S)nnc2-c2cccc(OC(F)(F)C(F)F)c2)c1C 2792243 YOYIJBQSFBRJKN-UHFFFAOYSA-N 397.397 5.077 0 50 GKAA COc1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2Cl)cc1 2991381 FUWVNQAEVWIMBE-UHFFFAOYSA-N 378.896 5.121 0 50 GKAA Oc1cccc2ccc(/C=C/c3ccc(-c4cccc(Br)c4)o3)nc12 4180383 WPSUEEKNHNGJLB-MDZDMXLPSA-N 392.252 6.133 0 50 GKAA CCc1ccc(-c2cn3c4ccccc4nc3n2CCNC2CCCCC2)cc1 4855357 KUJQKELRURGTHV-UHFFFAOYSA-N 386.543 5.441 0 50 GKAA COc1ccc(C(=O)Nc2cc(-c3nc4ccccc4s3)ccc2Cl)cc1 5046743 GFHJONRBTHWSPA-UHFFFAOYSA-N 394.883 5.878 0 50 GKAA CCc1ccc(-c2cc(C(=O)n3cccn3)c3ccc(Cl)c(C)c3n2)cc1 6489964 PDNLCQASSUWQJV-UHFFFAOYSA-N 375.859 5.311 0 50 GKAA COc1ccc(CN(C(=O)c2ccccc2OC)C2CCCC2)cc1OC(C)C 11999752 LNJYINNBBFNRGY-UHFFFAOYSA-N 397.515 5.076 0 50 GKAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3nc(C(C)C)cs3)C2)c1 20992730 MDPUOPODOUVKFU-GOSISDBHSA-N 386.561 5.149 0 50 GKAA Cc1ccc(/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)o1 1857524977 MFWNSDZRXMNLKW-NVGKPHBLSA-N 382.544 5.266 0 50 GKAA Cc1c(OCC(=O)c2ccc3ccccc3c2)ccc2c3c(c(=O)oc12)CCC3 622090 XPQOVIOOLRRZDU-UHFFFAOYSA-N 384.431 5.005 0 50 GKAA Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2cccc(Cl)c2Cl)o1 677883 ZWOCSAQEADYQPQ-UHFFFAOYSA-N 380.658 6.468 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1OC 849020 RFPYEELXWQICQN-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA CCOC(=O)c1cnc2c(Cl)c(Cl)ccc2c1Nc1cccc(O)c1 952246 PNFBIQPHEOULIM-UHFFFAOYSA-N 377.227 5.168 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1c(C)cc(Br)cc1C 1157430 VWGIPENCHQVIDU-UHFFFAOYSA-N 384.273 5.480 0 50 GKAA CC[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C(C)(C)C)C2)c1ccccc1 1199880 LMEONIJVZDOJFR-CVEARBPZSA-N 398.572 5.130 0 50 GKAA COc1ccc(CSc2nnc(SCc3cccc(F)c3)s2)cc1 1300273 QJQTXJXMOQOZBI-UHFFFAOYSA-N 378.519 5.270 0 50 GKAA O=C(Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1)c1cccs1 1410528 XPJXTFLHXMWDLB-UHFFFAOYSA-N 389.263 6.115 0 50 GKAA Cc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1C 2318623 PUMJTIREETUPSW-UHFFFAOYSA-N 393.299 5.773 0 50 GKAA CC1(C)Cc2nc3sc4c(NCc5ccccc5)ncnc4c3cc2CS1 2873851 KSNDFSGLYLKNFM-UHFFFAOYSA-N 392.553 5.420 0 50 GKAA CSc1ccc(/C=C(/NC(=O)c2ccc(C)cc2)c2nc3ccccc3[nH]2)cc1 4599954 YBIOIMORGSGCNP-PXLXIMEGSA-N 399.519 5.521 0 50 GKAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4912162 UPDRCYMJUONCCQ-INIZCTEOSA-N 387.907 5.482 0 50 GKAA COC(=O)c1sccc1NC(=O)c1cc(-c2cccs2)nc2ccccc12 5021167 MVSRNCZQRYIUBO-UHFFFAOYSA-N 394.477 5.064 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)n2)cc1 5332092 WYIVZJJEFMSEFS-UHFFFAOYSA-N 383.494 7.750 0 50 GKAA CCc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 5674335 YEYDWIGSWDCLSU-ISKFKSNPSA-N 388.898 6.145 0 50 GKAA COc1ccc(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)c(OC)c1 14949994 NVRSQYQHZWQAER-UHFFFAOYSA-N 392.499 5.047 0 50 GKAA CC(=O)c1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)c1 15061623 DITIHUCFGROQBL-JOCHJYFZSA-N 391.490 5.017 0 50 GKAA CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@H]2c2cccs2)cc1 15867074 LRYJTDQQBXIXKO-SFHVURJKSA-N 386.517 5.003 0 50 GKAA CCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@H]3C(C)C)cc1 25582024 OSJQSNOWWRLMIW-FPOVZHCZSA-N 399.332 5.537 0 50 GKAA COc1cc(NC(=O)N2CCCCC[C@H]2c2ccccc2Cl)cc(OC)c1 35561760 QIVBQBPGUVXIFG-FQEVSTJZSA-N 388.895 5.506 0 50 GKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C(=O)O)c(C(F)(F)F)cnc21 169794188 LKEOFBNRUAFEDP-UHFFFAOYSA-N 386.490 5.777 0 50 GKAA in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 253498985 BGSWILYBWIQYKQ-DKFDVFDGSA-N 394.555 5.536 0 50 GKAA biogenic FC(F)(F)c1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1C(F)(F)F 1875358335 RPOWVEBPJYMMMR-UHFFFAOYSA-N 399.290 6.704 0 50 GKAA CCc1cccc(CC)c1NC(=O)CCCC(=O)Nc1c(CC)cccc1CC 656271 PBEZDSCYQABSBX-UHFFFAOYSA-N 394.559 5.684 0 50 GKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2cccs2)c2ccccc21 851506 VWCPHYQVKIBCQL-HRAATJIYSA-N 390.508 5.281 0 50 GKAA COc1cccc(-c2nc(=S)c3c(n2CCc2ccccc2)CCCC3)c1 1061612 YVOMPVBGEYHCOS-UHFFFAOYSA-N 376.525 5.410 0 50 GKAA COc1ccc(NC(=O)c2ccc(CSC3CCCCC3)cc2)cc1OC 1084497 FMZGRUSOOIABAJ-UHFFFAOYSA-N 385.529 5.522 0 50 GKAA CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(COc3ccccc3)c2)c1 1165448 BXIFTZYMANKGJL-UHFFFAOYSA-N 388.467 5.112 0 50 GKAA NC(=O)[C@](F)(Cl)c1c(F)c(F)c(F)c(-c2ccccc2)c1-c1ccccc1 2963043 AYEBZXMPWXFDKP-FQEVSTJZSA-N 393.767 5.284 0 50 GKAA Cc1ccc(NC(=O)/C=C/c2sc3ccccc3c2Br)c(C)c1 4542803 VAQYXTLGFZUMPK-MDZDMXLPSA-N 386.314 5.933 0 50 GKAA c1ccc(C[C@H](Nc2ccccc2)[C@H](Cc2ccccc2)Nc2ccccc2)cc1 5331687 YKJGRMFQAJPWSB-NSOVKSMOSA-N 392.546 6.433 0 50 GKAA CCn1ncc(/C=C2\C(=O)N(c3c(Cl)cccc3Cl)c3ccccc32)c1C 12413638 HXALKEHDBXTOCZ-WJDWOHSUSA-N 398.293 5.737 0 50 GKAA O=C(CCc1cccs1)N1CCc2c([nH]c3ccccc23)[C@@H]1C1CCCCC1 12459397 AYWPKPQKRHUKPF-DEOSSOPVSA-N 392.568 5.868 0 50 GKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1C 17044658 APVVKEIOQDKWOW-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA Cc1ccccc1CN1CCC[C@@H]1c1ccc(C(=O)Nc2ccncc2)s1 20481999 IBGBEJNBYOCNGS-LJQANCHMSA-N 377.513 5.041 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1 95915245 QKUYZJOTWYRWNF-CQSZACIVSA-N 392.362 5.835 0 50 GKAA in-vitro COc1ccc(-c2cnc(-c3ccc(-c4ncc(-c5ccccc5)o4)cc3)o2)cc1 196255513 CBQBGGPOCNKHID-UHFFFAOYSA-N 394.430 6.339 0 50 GKAA CC(C)[C@H]1N(C(=O)Nc2cnn(-c3ccccc3F)c2)CC12CCCCCC2 2325828743 PWOWCNAADSAHKP-HXUWFJFHSA-N 384.499 5.224 0 50 GKAA O=C(Cc1ccccc1)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1 848288 GTPOBEYHPHNYRT-UHFFFAOYSA-N 377.296 5.222 0 50 GKAA O=C(Nc1ccccc1OC(F)F)c1sc2cc(Cl)ccc2c1Cl 1122905 WXJLGJZJDREUAG-UHFFFAOYSA-N 388.222 6.062 0 50 GKAA Cc1cccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)c1 2079322 AZKSWXSAUQWXOS-UHFFFAOYSA-N 387.866 6.391 0 50 GKAA CCCCCOC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2577097 FWINGXXSRNBHPQ-UHFFFAOYSA-N 398.300 6.011 0 50 GKAA COc1cc(C)ccc1OCCCCOc1ccc(Br)cc1Cl 2984155 FWKWXWRHEPTSDI-UHFFFAOYSA-N 399.712 5.658 0 50 GKAA Cc1ccc(C(=O)O/C(=C/c2nc3ccccc3n2C)c2ccc(C)cc2)cc1 4512328 IEVMDUPNMZCGTD-XQNSMLJCSA-N 382.463 5.545 0 50 GKAA Cc1ccc(C2=CSc3nc(-c4cccc(C)c4)c(Br)n3N2)cc1 5298020 MWPPKBVKJMBEEN-UHFFFAOYSA-N 398.329 5.577 0 50 GKAA FC(F)(F)c1cnc(NC[C@H]2CC(c3ccccc3Cl)=NO2)c(Cl)c1 43804507 KSOQLMXDBMMVNF-SNVBAGLBSA-N 390.192 5.012 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)cn1 253508556 VWKJCCARGYKAHQ-UOWGQROCSA-N 382.592 5.690 0 50 GKAA CCC[C@H](Nc1cnn(-c2ccncc2)c1)c1ccc(Oc2ccccc2)cc1 2325822252 MMKPPVLDDDJMQD-DEOSSOPVSA-N 384.483 6.013 0 50 GKAA COc1ccc([C@@H]2C=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 783557 ZZXCINIXCYUYKC-QFIPXVFZSA-N 392.405 5.057 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1cc(Cl)ccc1Cl 1116632 DBUBJKDDBBPOSC-UHFFFAOYSA-N 378.683 5.658 0 50 GKAA CCOc1ccccc1NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)oc1C 1123704 ABTWETWYWIMAFK-UHFFFAOYSA-N 390.266 6.213 0 50 GKAA Brc1ccc(-c2nc(-c3cccs3)c(-c3cccs3)[nH]2)cc1 1158687 KQQBMSSYMBPMGN-UHFFFAOYSA-N 387.327 6.296 0 50 GKAA CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1ccco1 1165422 RFZZMCOZKZBOHF-HSZRJFAPSA-N 379.887 6.068 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(COc3ccc(Cl)cc3C)s2)cc1 1168721 KNVMTYVCIUBBFO-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA COc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1 1215739 UOHDYSKYSBDIRN-UHFFFAOYSA-N 385.448 5.598 0 50 GKAA CCCNC(=O)c1c(NC(=O)c2ccccc2)sc2c1CC[C@H](C(C)(C)C)C2 2182360 YSRQEPWLWMVPFX-INIZCTEOSA-N 398.572 5.291 0 50 GKAA CCCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O 4754588 OAWQROHSZJHVRU-DHDCSXOGSA-N 382.268 5.700 0 50 GKAA CC[C@@H](C)c1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)ccc2OC)cc1 14256405 SJGVXTIDSXNQFE-OAHLLOKOSA-N 375.534 5.307 0 50 GKAA Brc1ccc2c(c1)C1(CCOCC1)c1cc(Br)ccc1-2 15021336 VJAHYEYQWMPHQQ-UHFFFAOYSA-N 394.106 5.289 0 50 GKAA in-vitro CC(C)(C)C1CCC(NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)CC1 17076857 QXSLGKVADQFPMA-ADKAHSJRSA-N 375.622 6.234 0 50 GKAA Cc1cccc(OC2CCN(Cc3nc(-c4ccccc4F)oc3C)CC2)c1 20543289 LDQLEUURVBIIPA-UHFFFAOYSA-N 380.463 5.141 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCCC[C@]4(C)[C@H]3CC[C@@]12C 257349670 QBZBEYWVFAUILL-JSUBHTINSA-N 386.708 8.888 0 50 GKAA FC(F)(F)c1cnc(-c2csc(-c3ccccc3Cl)n2)c(Cl)c1 263640031 UIKRAKMIWFZDFD-UHFFFAOYSA-N 375.202 6.198 0 50 GKAA CCOCCOCc1cccc(NCc2ccc(CN3CCCCC3)cc2)c1C 1775988345 LRNGVBUQOXFDLD-UHFFFAOYSA-N 396.575 5.146 0 50 GKAA N[C@@H](CCNC(=O)Nc1cccc(-c2cccc(Cl)c2)c1)Cc1ccccc1 2325866384 JBKQWOODOZOCLO-NRFANRHFSA-N 393.918 5.089 0 50 GKAA CCn1c(Cc2ccccc2)nnc1SCc1ccc(Cl)cc1Cl 664312 PSBSJXFQHPXRLP-UHFFFAOYSA-N 378.328 5.488 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 1178742 IUANPKBAFMZLTM-UHFFFAOYSA-N 375.378 5.070 0 50 GKAA Cc1cccc(C)c1NC(=S)NC(=O)c1ccc(-c2ccc(Cl)cc2)o1 1191171 RMRURLKSCPDSBO-UHFFFAOYSA-N 384.888 5.344 0 50 GKAA CCn1c(SCc2ccc(F)cc2)nc2scc(-c3ccccc3)c2c1=O 1803392 WWQNZOMNTNJATL-UHFFFAOYSA-N 396.512 5.576 0 50 GKAA Cc1cccc2c(C(=O)OCC(C)C)cc(-c3ccc(Br)cc3)nc12 2307735 TZIXBXIAVRRHPJ-UHFFFAOYSA-N 398.300 5.786 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C)cc4)nc3c2)cc1 2998314 YPMUPEQBNNRVSP-UHFFFAOYSA-N 386.451 5.844 0 50 GKAA CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3cc(C(C)(C)C)ccc13)O2 4707555 CRIZDYIZFVFMNR-AREMUKBSSA-N 384.523 6.356 0 50 GKAA Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)Cc1ccc(Cl)cc1 9190322 AQLJMQOVHHZFCB-UHFFFAOYSA-N 377.831 5.033 0 50 GKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@H]1c1ccco1 13881945 NJCKWZGDGNSPHK-KKCRYAIESA-N 393.468 5.074 0 50 GKAA FC(F)(F)c1nc2ccc(Oc3ccc4nc(C(F)(F)F)[nH]c4c3)cc2[nH]1 16431356 DPSFDFCZVXTRAF-UHFFFAOYSA-N 386.255 5.269 0 50 GKAA Clc1ccc(-c2ccc(CN3CCN4CCC[C@@H]4[C@@H]3C3CCCCC3)o2)cc1 22587871 WQNYQIKLPXBRNE-VWNXMTODSA-N 398.978 5.829 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3cccc(Cl)c23)c2ccccc21 71789400 LZLCJWHUCAXUOX-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro O=C(C[C@H](c1ccccc1)c1ccccc1Cl)N(Cc1cccnc1)C1CC1 95502601 PJONUJUEEGLRGB-JOCHJYFZSA-N 390.914 5.448 0 50 GKAA O=C1CCCC[C@@H]1[C@@H]1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1 164580368 ROCBGWYRBGOKJX-MOPGFXCFSA-N 398.528 5.080 0 50 GKAA Cc1ccc(N2C(=O)[C@H]3[C@H](c4ccccc4)C=C[C@@H](c4ccccc4)[C@H]3C2=O)cc1 245238233 HAJKZJDPNDOFGP-OJJQZRKESA-N 393.486 5.238 0 50 GKAA O[C@H](CN[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@@H]2CC[C@@H]2CCCC[C@H]21)COc1ccccc1 299872885 YZKAOVPFSARZJY-IFKJRSRSSA-N 397.603 5.037 0 50 GKAA Cc1ccc(-n2cc(NC(=O)c3coc(-c4ccccc4Cl)n3)cn2)c(C)c1 1875338286 RNNSHKARVDVQGA-UHFFFAOYSA-N 392.846 5.050 0 50 GKAA C(=C1CCC[C@H]2C1=Nc1ccccc1S[C@@H]2c1ccccc1)c1ccccc1 2049286250 UZGHVXQHRUPJIO-BKMJKUGQSA-N 381.544 7.490 0 50 GKAA O=C(N[C@H]1CC[C@@H](c2ccccc2F)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866473 MGMSJYVLZTXSNM-ZAWLATJESA-N 386.898 5.361 0 50 GKAA Cc1ccccc1C(=O)NC(=S)Nc1ccc(Oc2ccc(Cl)cc2)cc1 724567 KTIPQBFSRMIJBI-UHFFFAOYSA-N 396.899 5.568 0 50 GKAA aggregator O=C(Nc1nnc(C2CCCCC2)s1)C1c2ccccc2Oc2ccccc21 1113019 XTQPBBGBLFMGDX-UHFFFAOYSA-N 391.496 5.462 0 50 GKAA COc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1Cl 1216774 DFDKNVIGPOOPDN-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)c1cc(Br)ccc1Cl 2849732 BQDFEYBTJRMLAB-UHFFFAOYSA-N 386.676 6.022 0 50 GKAA C/C=C/c1ccc(OCCOCCOc2cccc(Cl)c2Cl)c(OC)c1 2991217 HOUQVMACBMWMID-HWKANZROSA-N 397.298 5.510 0 50 GKAA CCCC[C@]1(O)C[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@@H]1C 4109022 UJRIBUDZMNUBLS-JDGBCZCZSA-N 383.532 5.037 0 50 GKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccccc2Cl)CC1 4725524 QAWQSMIOTAXZHK-UHFFFAOYSA-N 398.978 5.381 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4ccc(Cl)cc4)ccc3O)oc2cc1C 4837948 QZZPEKLTRPAXHB-UHFFFAOYSA-N 392.842 5.723 0 50 GKAA CCCC[C@@H](c1cc2ccccc2n1Cc1ccccc1)n1nnc2ccccc21 5309738 HOUXVICJBSOPQE-VWLOTQADSA-N 394.522 6.214 0 50 GKAA CSCc1ccc(C(=O)N2CCC[C@@H](C(=O)c3ccc4ccccc4c3)C2)o1 15068940 CQWTZZFAIWFLMR-LJQANCHMSA-N 393.508 5.031 0 50 GKAA CCCCOc1ccc2c(c1)Oc1cc(O)ccc1[C@]21OC(=O)c2ccccc21 22053747 UMLSFGLXYOSGJH-DEOSSOPVSA-N 388.419 5.139 0 50 GKAA in-vitro CC(C)c1ccc(-c2cs/c(=N\C(=O)c3ccccc3)n2-c2ccccc2)cc1 100931109 PUVPEFAWYBURAR-QPLCGJKRSA-N 398.531 6.070 0 50 GKAA C[C@@H]1C=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@@H]21 101714436 YXDAVHZJKJSZKJ-URZJWIJPSA-N 389.495 5.478 0 50 GKAA CCc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3ccccc3n2)cc1 995148 TTZOCDGAZHFINW-UHFFFAOYSA-N 380.491 5.703 0 50 GKAA Cc1cc(C)cc(NC(=O)COc2ccc3cc(-c4ccccc4)c(=O)oc3c2)c1 1237145 LBQITWVFVXSALF-UHFFFAOYSA-N 399.446 5.094 0 50 GKAA CC(=O)c1cccc(Nc2nc(-c3ccc(C(C)(C)C)cc3)nc3ccccc23)c1 1904924 RYMTZQPHKWCXAQ-UHFFFAOYSA-N 395.506 6.541 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)OCCOc1ccc(Cl)cc1Cl 2171702 JTZRWIAEEYJLPE-UHFFFAOYSA-N 395.069 5.928 0 50 GKAA Cc1c(Br)cc(C(=O)Nc2cc(Cl)ccc2Cl)c(C)c1C 2703508 FJUQHOOGMKSUIA-UHFFFAOYSA-N 387.104 5.933 0 50 GKAA Cc1ccc(-c2csc(N3N=C(c4ccccc4)C[C@H]3c3ccccc3)n2)cc1 3997861 QRSBFEMNNQHMCE-DEOSSOPVSA-N 395.531 6.474 0 50 GKAA CCOc1ccc(C2=NN(c3ccccc3Cl)[C@@H](c3ccccc3F)C2)cc1 4006156 LPNGJVSUWDCWQL-HSZRJFAPSA-N 394.877 6.234 0 50 GKAA CCOc1ccc(Br)cc1-c1noc(-c2ccc(Cl)cc2)n1 4820431 XXEJHJAJGDQSGG-UHFFFAOYSA-N 379.641 5.218 0 50 GKAA CC(C)(C)c1cc(CN2CCN(c3ccccc3F)CC2)cc(C(C)(C)C)c1O 55542844 HJNPRHAFFABGEM-UHFFFAOYSA-N 398.566 5.449 0 50 GKAA CC(C)(C)c1cc(CN2CCN(c3ccccc3)CC2)cc(C(C)(C)C)c1O 55542859 JIOUJNZGCFJASH-UHFFFAOYSA-N 380.576 5.309 0 50 GKAA CCc1ccc(C(=O)c2cn(CCCCCO)c3ccccc23)c2ccccc12 71746321 YKJSXHMELGMWOB-UHFFFAOYSA-N 385.507 5.751 0 50 GKAA in-vitro OC1=C2C(=Nc3ccccc3S[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21 100089115 CBNQODWBEWQUED-HSZRJFAPSA-N 385.444 5.666 0 50 GKAA CC(C)CCC[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 245219477 PESKGJQREUXSRR-ZMZYEZTESA-N 386.664 7.677 0 50 GKAA COc1ccccc1C[C@@H](C)N(C)C(=O)c1cccc(-c2cc(C)cc(C)n2)c1 299785230 RAGOSJARMLKKDZ-LJQANCHMSA-N 388.511 5.077 0 50 GKAA Cc1ccc(NC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)cc1 999946 CUMISIFOWXQVMW-UHFFFAOYSA-N 388.290 5.525 0 50 GKAA Nc1c(C(=O)Nc2ccc3ccccc3c2)sc2nc3c(cc12)CCCCC3 1010047 KSOLAGYMXZLXFZ-UHFFFAOYSA-N 387.508 5.553 0 50 GKAA O=C(CCCc1ccccc1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 1120986 DJTVYOKNBSUUBN-UHFFFAOYSA-N 383.451 5.365 0 50 GKAA OCc1c(F)c(F)c(-n2nc(-c3ccccc3)cc2-c2ccccc2)c(F)c1F 1182365 UXEYRWRAHDEGMM-UHFFFAOYSA-N 398.359 5.255 0 50 GKAA O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccc(-c2ccccc2)o1 1217722 SQGLNPPMFPXSPA-UHFFFAOYSA-N 381.391 5.402 0 50 GKAA CC(=O)N(CC[C@]1(c2ccc(C)cc2)CCO[C@H](C(C)C)C1)Cc1ccco1 1321649 QZAKTTPJCPDBEO-ZEQRLZLVSA-N 383.532 5.100 0 50 GKAA biogenic O=C(Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1)c1ccccc1 2749913 RKNFOVMFGLFMKE-UHFFFAOYSA-N 379.485 5.067 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C1 2798104 VNRVGUMNKQAVBT-CYBMUJFWSA-N 392.528 5.253 0 50 GKAA COP(=O)(OC)[C@H](Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 2870078 PHCKGQHYZYQFCB-HNNXBMFYSA-N 393.729 5.955 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2953121 PNYLCGFYZQOPSN-UHFFFAOYSA-N 393.486 6.036 0 50 GKAA Cc1ccc(C(=O)N/C(=C/c2ccc(Cl)cc2)c2nc3ccccc3[nH]2)cc1 3877025 XDNXKEBLXFRTMT-KGENOOAVSA-N 387.870 5.453 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)cc1 5063711 BJWBRKXAKRKZQC-UHFFFAOYSA-N 376.239 5.823 0 50 GKAA CCCC[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccc4ccccc34)=NN12 5591149 UVWIZQWWJMKJEP-UPVQGACJSA-N 390.914 6.553 0 50 GKAA O=C(Nc1ccccc1)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1 13548477 NCVYOWNCWSDLSZ-UHFFFAOYSA-N 379.272 5.080 0 50 GKAA Cc1ccc(-c2nc(CN3CCCC[C@H]3CCc3ccccn3)c(C)o2)s1 14979111 ZRBIVJHCSZAPKH-IBGZPJMESA-N 381.545 5.402 0 50 GKAA Cc1oc(-c2cccs2)nc1CN1CCC(Sc2ccc(F)cc2)CC1 20909301 YHIOEIZBMUCTLR-UHFFFAOYSA-N 388.533 5.607 0 50 GKAA CC1=C(/C=C/C2=C3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CCC2)C[C@@H](O)CC1 33820658 ZPZNWLRQHDLNNV-QVEMQNNUSA-N 384.648 7.763 0 50 GKAA in-vitro Cc1ccc(C(=C(c2ccc(C)cc2)c2ccc(C)cc2)c2ccc(C)cc2)cc1 111345433 KNBCWMJBIJTDTC-UHFFFAOYSA-N 388.554 7.928 0 50 GKAA CC(C)[C@H](C)/C=C\[C@H](C)[C@@H]1CCC2=C3C=C[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]21C 257347456 IESQYBPJTJOIEI-AAKFQPRUSA-N 378.644 7.970 0 50 GKAA CC1(CNc2nc(C3CCCCC3)nc3sc4c(c23)CCC4)CCNCC1 1875339514 MWMXNCFCAUJKTQ-UHFFFAOYSA-N 384.593 5.029 0 50 GKAA Cc1cc([C@@H]2CCCN2c2ncnc3scc(-c4ccc(Cl)cc4)c23)no1 2325703159 HZRATYMSGKGJIA-KRWDZBQOSA-N 396.903 5.650 0 50 GKAA COc1ccc(CNc2ccc(Br)c(C)c2)cc1Br 647166 DMMDXDYWKFGNQX-UHFFFAOYSA-N 385.099 5.141 0 50 GKAA O=C(CCCC(=O)Nc1ccc2ccccc2c1)Nc1ccc2ccccc2c1 762971 CFTWHPMOGNHMQN-UHFFFAOYSA-N 382.463 5.741 0 50 GKAA Cc1nc2ccc(NC(=O)[C@@H](Sc3ccccc3)c3ccccc3)cc2s1 953003 YZYHWXKIAZFAHT-NRFANRHFSA-N 390.533 6.077 0 50 GKAA O=C(Nc1ccc(Oc2ccc(Br)cc2)cc1)c1ccccc1F 991708 ZZIQFDHRVPPDMK-UHFFFAOYSA-N 386.220 5.633 0 50 GKAA Cc1ccc(C(=O)COc2ccc(NC(=O)c3ccccc3Cl)cc2)cc1C 992979 ZDECKDUKCKEVJL-UHFFFAOYSA-N 393.870 5.471 0 50 GKAA CCn1nc(C)c(NC(=O)c2sc3c(Cl)c(OC)ccc3c2Cl)c1C 1052266 BWLUTXJMWYHCCU-UHFFFAOYSA-N 398.315 5.302 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(F)c(F)c3)c2C)cc1 1112833 FOJIICCSAKTIHN-UHFFFAOYSA-N 388.417 6.049 0 50 GKAA Cc1cc2nc(-c3cccc(NC(=O)c4ccc(Cl)cc4)c3)oc2cc1C 1208018 WDJWVTNNYLPDGA-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(Nc1ccccc1Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1F 2100565 NZJKKCFUFLDXIM-UHFFFAOYSA-N 379.284 5.427 0 50 GKAA O=C(Nc1cccc(Br)c1)C1c2ccccc2Oc2ccccc21 2322235 CTXTZRVJGGHRQE-UHFFFAOYSA-N 380.241 5.325 0 50 GKAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 2862619 XHAGSZFDBJHICU-LBPRGKRZSA-N 399.840 6.062 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(c5cccnc5)[C@@]4(C)CC[C@@H]32)C1 3809191 UVIQSJCZCSLXRZ-UBUQANBQSA-N 391.555 5.969 0 50 GKAA biogenic,world Fc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4661056 BEZAKURSXPVWON-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA Cc1ccc(-c2nnc(-c3ccc(NC(=O)COc4cccc(C)c4)cc3)o2)cc1 4813927 PABRXRDXKHZRPP-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA Cc1nc(-c2ccccc2)sc1C(=O)CSc1cccc(Cl)c1Cl 6187384 WWGNDHWHMHXOHF-UHFFFAOYSA-N 394.348 6.400 0 50 GKAA CSc1ccc(-c2nc(CN3CCCC[C@@H]3c3ccccn3)c(C)o2)cc1 11938485 JOEKFLCLAPXXOA-OAQYLSRUSA-N 379.529 5.494 0 50 GKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 12193788 KLQZPKLIYCUYQS-NOZRDPDXSA-N 384.479 5.636 0 50 GKAA Cc1cc(C)n(-c2cccc(CN(C)Cc3nc(-c4ccsc4)oc3C)c2)n1 15070694 KDOXGEXIAATEHL-UHFFFAOYSA-N 392.528 5.146 0 50 GKAA Cc1ccc2nc(-c3cnn(C(C)C)c3)cc(C(=O)N3CCCCCC3)c2c1 63846522 POSANCWVADKGAY-UHFFFAOYSA-N 376.504 5.004 0 50 GKAA CCCCNC(=O)OC[C@]12CO[C@H](CCc3ccccc3)[C@@H](C(C)=C[C@H]1C)[C@H]2C 252694008 HAXPIHGDJPFPIL-AVVQQZOASA-N 399.575 5.379 0 50 GKAA biogenic O=C(/C=C/c1ccccc1)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1ccccc1 253432967 QHKGOYPPZLRBFJ-WOOPDLCSSA-N 386.882 5.731 0 50 GKAA O=C(Nc1cccnc1)c1ccc(Oc2ncnc3sc4ccccc4c23)cc1 440684338 VBJLFYATUTZKEQ-UHFFFAOYSA-N 398.447 5.284 0 50 GKAA Cc1ccc(-c2nc(Cc3ccccc3)nn2-c2ccc(F)cc2)c2ncccc12 1875348383 OYJKQOVLRDYUEB-UHFFFAOYSA-N 394.453 5.521 0 50 GKAA O=C(COc1cccc2ccccc12)Oc1ccc(Cl)cc1Br 1122550 KTURXHFIWRQLPN-UHFFFAOYSA-N 391.648 5.240 0 50 GKAA CC(C)Cc1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 1142621 JJEWTCPMSXNAKY-GOSISDBHSA-N 383.542 5.209 0 50 GKAA Cc1c(C)c2ccc(OC(=O)c3ccc(Cl)cc3Cl)c(C)c2oc1=O 1145504 UDBBGHKYCWJKEG-UHFFFAOYSA-N 377.223 5.244 0 50 GKAA COc1ccc(CNC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1 1151238 XZJDQTUCQBSBCM-RCCKNPSSSA-N 377.871 5.206 0 50 GKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccccc3F)s2)c1 2199153 DJNYDTZOPJREMX-UHFFFAOYSA-N 386.452 5.167 0 50 GKAA Cc1ccc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)c2ccccc12 2752393 FZPHQCLXWOGLCB-UFWORHAWSA-N 383.781 5.424 0 50 GKAA C[C@@H](NC(=O)c1sc2cccc(F)c2c1Cl)c1ccc(C(C)(C)C)cc1 6824239 YRZWLPHDFSDRIU-GFCCVEGCSA-N 389.923 6.482 0 50 GKAA CC[C@H](C)c1ccc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)cc1 6954631 BEVLOSIZMHUTQF-QWHCGFSZSA-N 381.372 6.555 0 50 GKAA O=C(CCC1CCN(CCCC(F)(F)F)CC1)Nc1ccccc1Cl 12430882 ADQAZQQTURHZMY-UHFFFAOYSA-N 376.850 5.113 0 50 GKAA CC1(C)Cc2c(cnn2-c2cccc(F)c2)[C@@H](NCc2ccc(O)c(Cl)c2)C1 12576016 MECPDPIYPBJETB-IBGZPJMESA-N 399.897 5.174 0 50 GKAA O=C(c1sc2ccccc2c1Cl)N1CCN(C/C=C/c2ccccc2)CC1 19782266 LEVUCLUGMBGBKJ-RMKNXTFCSA-N 396.943 5.026 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](OC(=O)c5cccnc5)CC[C@@]43C)[C@H]1CCC2=O 252694433 KNXPPCLGHUVEJL-BOUDZANMSA-N 393.527 5.139 0 50 GKAA biogenic C[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2ccccc2)C1 970522 CKLSDLKWVIHTPF-HNNXBMFYSA-N 390.508 5.378 0 50 GKAA Cc1nc(Oc2ccc(F)cc2)c(C(=O)NCc2ccccc2)c(C)c1Cl 1072425 LESYSLVVWIDZKU-UHFFFAOYSA-N 384.838 5.213 0 50 GKAA CCOc1ccccc1NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1 1095245 CJLNEBSHDPRNFJ-UHFFFAOYSA-N 376.239 5.904 0 50 GKAA CCC(CC)c1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1 1127708 ZVSLFFDDGWXVIW-UHFFFAOYSA-N 390.896 5.311 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)c3cccc(Br)c3)ccc21 2825278 JSMXIGRFSZDHSM-UHFFFAOYSA-N 393.284 5.829 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 2857479 JFTHMGSGZKXTMO-UHFFFAOYSA-N 378.884 5.798 0 50 GKAA CCOC(=O)c1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1 2858249 BIEPEBALLRSGSX-UHFFFAOYSA-N 392.480 5.465 0 50 GKAA CN(C(=O)CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1ccccc1 2887642 PMRBBDQFJNRIDT-UHFFFAOYSA-N 399.519 5.499 0 50 GKAA O=Cc1cn(Cc2nc(C(c3ccccc3)c3ccccc3)no2)c2ccccc12 4087548 QHOKMQSERXDLKC-UHFFFAOYSA-N 393.446 5.065 0 50 GKAA CCC[C@H](NC(=S)Nc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2 5041270 ZPMVJCWSOXXVKA-KNBKFLTOSA-N 386.561 5.087 0 50 GKAA O=C1CC[C@@H]2CN(Cc3ccc4ccccc4c3)CC[C@@H]2N1CC1CCCCC1 11870077 UJQAVEYAHPUVQE-RPBOFIJWSA-N 390.571 5.233 0 50 GKAA O=C(c1ccc2oc(Cc3ccccc3)nc2c1)N1CCC[C@H](c2ccccc2)C1 14978385 WEOXWSIYBUUKCA-QFIPXVFZSA-N 396.490 5.438 0 50 GKAA CCn1cc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cn1 20602999 JZWXIVNELYNBHI-UHFFFAOYSA-N 397.404 5.258 0 50 GKAA Fc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25781782 IMPWOEKZLDEBLF-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA Cc1cc(-n2cnc3ccccc32)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1 27585663 OEPXAQKJAKMNDV-UHFFFAOYSA-N 393.372 5.062 0 50 GKAA CC1=C[C@H](C)[C@@]2(COC(=O)Nc3ccccc3)CO[C@@H](c3cccnc3)[C@H]1[C@@H]2C 101155235 YQRAOGFHOGQIAY-GUOPZPTHSA-N 392.499 5.236 0 50 GKAA 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](C)[C@]2(C)C(C)=O)C1 253502123 CYQDBDOFCYSROZ-OCKKBMHSSA-N 386.576 5.722 0 50 GKAA Clc1cc(I)c(OCc2ccccc2)c2ccccc12 261494939 VMFZGZQKZCFJNA-UHFFFAOYSA-N 394.639 5.677 0 50 GKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3C)cc12 623650 ABIFRDKFCRJVNX-UHFFFAOYSA-N 389.245 5.178 0 50 GKAA biogenic O=C(Nc1ncc(Cc2cccc3ccccc23)s1)c1ccc(Cl)cc1 852518 OAZXCQNTNVCZCF-UHFFFAOYSA-N 378.884 5.793 0 50 GKAA Cc1ccc(SCC(=O)Nc2ccc(NC(=O)c3cccs3)cc2)cc1 1125399 JWLIUIVMXYSIFS-UHFFFAOYSA-N 382.510 5.040 0 50 GKAA O=Cc1ccc(-c2ccc(C(=O)OCc3ccccc3Cl)c(Cl)c2)o1 1132615 CRFJSHRJECTEQC-UHFFFAOYSA-N 375.207 5.423 0 50 GKAA CSc1nnc2c(n1)O[C@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 1190576 MOWJMHSJKUWPFS-OAHLLOKOSA-N 391.283 5.070 0 50 GKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1F 1739806 NMKSTKIEBAIEPL-UHFFFAOYSA-N 397.016 5.390 0 50 GKAA O=C(Sc1nc2ccccc2s1)N1c2ccccc2Sc2ccccc21 1822726 CHFGWRYBAAQOTN-UHFFFAOYSA-N 392.530 6.811 0 50 GKAA CCOC(=O)c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1 2087890 PXXXYEWWGRAIKO-UHFFFAOYSA-N 375.453 5.279 0 50 GKAA Fc1ccc(NC(=S)N(CCc2ccccc2)Cc2ccccc2)cc1Cl 2752117 IQVAUYNHPXQFBU-UHFFFAOYSA-N 398.934 5.921 0 50 GKAA O=C(Nc1cccc(Cl)c1)C1CCC(C(=O)Nc2cccc(Cl)c2)CC1 2890755 PFTAGJRTIMNUCW-UHFFFAOYSA-N 391.298 5.377 0 50 GKAA CCOc1ccccc1Nc1nc(-c2cc3cc(Cl)ccc3oc2=O)cs1 2956294 LOXGKYREMDMQKM-UHFFFAOYSA-N 398.871 5.712 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC12CC3CC(CC(C3)C1)C2 6087888 DEQIXJNRXIWYOK-UHFFFAOYSA-N 388.870 5.141 0 50 GKAA CCCCOP(=O)(OCCCC)[C@@H](NCc1ccccc1)c1ccccc1 19781608 WOQSNAYZFTXHFP-JOCHJYFZSA-N 389.476 6.302 0 50 GKAA Cc1nn(-c2ccc(F)cc2)c2nc(-c3ccc(Cl)cc3)cc(C(F)F)c12 20605335 ULNIOFCTFPXUGQ-UHFFFAOYSA-N 387.792 6.126 0 50 GKAA CCc1ccc(CN(C)Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)nc1 20780433 BSJGRFSBBHAABL-UHFFFAOYSA-N 389.421 5.258 0 50 GKAA CC1=C(C)[C@]2(C)[C@@]1(C)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169615841 UJVFFLNHADFBKQ-USZNOCQGSA-N 380.957 6.195 0 50 GKAA FC(F)(F)c1cnc(-c2csc(-c3ccc(Cl)cc3)n2)c(Cl)c1 263639751 HIHJNPDSUCTPJE-UHFFFAOYSA-N 375.202 6.198 0 50 GKAA Cc1cc2nnc(SCC(=O)Nc3cccc4ccccc34)n2c2ccccc12 628318 WPPSPBKAOWPBHN-UHFFFAOYSA-N 398.491 5.075 0 50 GKAA Cc1ccc(NC(=O)N[C@H](C)CC(C)C)cc1NC(=O)N[C@@H](C)CC(C)C 640954 PUUVKKSHOHVANY-SJORKVTESA-N 376.545 5.107 0 50 GKAA Cc1ccccc1NC(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 1174958 DPMFSNHSGNGTIL-UHFFFAOYSA-N 379.847 5.545 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)/C=C/c4ccccc4)ccc3O)oc2cc1C 1208090 VRZVJORBAUZXOY-DHZHZOJOSA-N 384.435 5.469 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)N(C)CCOC(=O)Nc1cccc(Cl)c1 1588512 YMJJHAFRKFPPMS-UHFFFAOYSA-N 396.274 5.014 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)Oc1ccc(C(C)(C)C)cc1Br 1741591 ANGOYDAMEYWUDK-UHFFFAOYSA-N 396.712 6.319 0 50 GKAA Cn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1Cl 2619512 KQBFQUPGBHEPNI-UHFFFAOYSA-N 384.719 5.735 0 50 GKAA CC(C)(C)c1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 2824374 JLURQDFIKJIQNF-UHFFFAOYSA-N 386.908 5.800 0 50 GKAA CC[C@@H](C)c1ccc(NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1 5949806 OGXMCAAAWQRISR-GFCCVEGCSA-N 388.558 5.346 0 50 GKAA CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CCCCCC2 5979987 NAHCZLFYCVLPGL-UHFFFAOYSA-N 394.606 5.203 0 50 GKAA Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC[C@@H]1CCc1ccccn1 11938519 WLCDGMBPWBWDOQ-OAQYLSRUSA-N 395.934 5.686 0 50 GKAA CC(=O)c1cccc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c1 12027354 QNRKVCHSPBZWAV-JOCHJYFZSA-N 387.527 5.187 0 50 GKAA O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@H]1C1CCCCC1 12303236 JPSIRIAMYLYUHW-XMMPIXPASA-N 376.500 5.400 0 50 GKAA COc1ccc(NC(=O)CC[C@@H]2CCCN(C/C=C/c3ccccc3)C2)c(C)c1 12709190 GWQDCZANXKIOBJ-FLVSMNSFSA-N 392.543 5.148 0 50 GKAA Cc1ccsc1CN1CCC[C@H]1c1ccc(C(=O)N2CCC(F)CC2)s1 23399720 CIQAEDBKMMEPOX-INIZCTEOSA-N 392.565 5.029 0 50 GKAA CNc1nc(CN2CCC[C@H](CCc3cccc(C(F)(F)F)c3)C2)cs1 72171124 UDTYSMPDIJYGPK-OAHLLOKOSA-N 383.483 5.048 0 50 GKAA C[C@@H]1C[C@H](N2CSC(=S)N([C@H]3C[C@@H](C)CC(C)(C)C3)C2)CC(C)(C)C1 105276964 ODNFMXWLLCNLGE-BDXSIMOUSA-N 382.683 5.967 0 50 GKAA Brc1ccc2c(c1)c1ccccc1n2-c1cccc(-c2ccccc2)c1 221941275 NSRPRPVECXNOLB-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro Cc1cccc(C)c1NC(=O)[C@@H](c1ccc(Cl)cc1)N1C(=O)C[C@@H]1C(C)(C)C 1772769698 VMEGTLZRJHDQCE-WIYYLYMNSA-N 398.934 5.284 0 50 GKAA Cc1ccc(/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)o1 1875390518 MFWNSDZRXMNLKW-WPXLZMRASA-N 382.544 5.266 0 50 GKAA O=C(Nc1cccc(Br)c1)Nc1cc(Cl)c(Cl)cc1Cl 640882 CNUKSQACCYCEFP-UHFFFAOYSA-N 394.483 6.053 0 50 GKAA Cc1ccccc1NC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12 650501 AQIZMZUKERFYOV-UHFFFAOYSA-N 397.503 5.337 0 50 GKAA aggregator CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=S)Nc1ccccc1 835770 NTTRZNYEMJRFJN-UHFFFAOYSA-N 396.537 5.709 0 50 GKAA O=S(=O)(Nc1ccccc1F)c1ccc(Oc2ccccc2Cl)cc1 1132595 ALZPCRMBABLFCV-UHFFFAOYSA-N 377.824 5.072 0 50 GKAA COc1cc(C=O)c(Br)cc1OCc1ccc(Cl)cc1Cl 1214710 KOOOEVHEAMOMJO-UHFFFAOYSA-N 390.060 5.156 0 50 GKAA CCCOc1ccc(C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)cc1 2785292 GDSFHSQNADQZJH-UHFFFAOYSA-N 380.513 5.776 0 50 GKAA Fc1ccc([C@@H]2CC(c3cccs3)=NN2c2cc(Cl)ccc2Cl)cc1 4725710 OTUDETUUPZJCPS-KRWDZBQOSA-N 391.298 6.550 0 50 GKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(C[C@H]1CC=CCC1)C2 12209442 KXGOHKLMTDUCGL-INIZCTEOSA-N 392.524 5.220 0 50 GKAA Cc1oc(-c2ccc(F)cc2)nc1CN(C)Cc1ccc(C(F)(F)F)cc1 55360151 HDYQXIRYTYPNLC-UHFFFAOYSA-N 378.369 5.440 0 50 GKAA COc1cc(OC)c(C(=O)CCC(=O)O)cc1CCCCCC1CCCCC1 71770725 IHSFHFBCKIDYGT-UHFFFAOYSA-N 390.520 5.435 0 50 GKAA Cc1ccnc(-c2ccc(NCc3ncc(-c4cccc(Cl)c4)o3)cc2)n1 170627366 YPMHYMXNAKIYGY-UHFFFAOYSA-N 376.847 5.373 0 50 GKAA O=S(=O)(c1cc(Cl)cc(Cl)c1)c1cnc2cc(F)ccc2c1Cl 232314103 ILDHICFRYXPPMS-UHFFFAOYSA-N 390.650 5.167 0 50 GKAA C[C@@H]1C[C@@H]1C(=O)N1C[C@@H](c2ccccc2Cl)c2c([nH]c3ccccc23)[C@H]1C 252457537 PWDFWLXWUXDPRO-KNCCTNLNSA-N 378.903 5.512 0 50 GKAA O=C(N[C@H]1CCC[C@@H](c2cccc(Cl)c2)C1)c1cc2ccc(F)cc2nc1O 1875341616 ZSAJLOGICOLHIC-KDOFPFPSSA-N 398.865 5.189 0 50 GKAA CC(C)(C)c1cc(C=C2N=C(c3ccccc3)OC2=O)cc(C(C)(C)C)c1O 2040932849 PKBNOIGJYHBNNM-UHFFFAOYSA-N 377.484 5.332 0 50 GKAA c1ccc(OCCn2c(Cc3cccc4ccccc34)nc3ccccc32)cc1 724003 LDHAGUKWEAEQBT-UHFFFAOYSA-N 378.475 5.859 0 50 GKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(C)cc2)c2ccccc2)C[C@@H]1C 828878 GCYCCLLYGCJMGL-UQBPGWFLSA-N 398.506 5.528 0 50 GKAA Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2cccc4cccnc24)C3=O)cc1C 1154518 MCZCKHQWVUWRQM-UHFFFAOYSA-N 394.430 5.445 0 50 GKAA Cc1c(C(=O)NC(=S)Nc2cc(Cl)ccc2Cl)oc2ccccc12 1175153 FMQZMYFLVNSOEX-UHFFFAOYSA-N 379.268 5.175 0 50 GKAA Cc1ccc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1773336 JDHZGYLKDOGDFN-UHFFFAOYSA-N 375.468 5.372 0 50 GKAA C1=C(c2ccc3ccccc3n2)[C@@H](c2cccc3ccccc23)c2ccccc2N1 2072716 GGCDTWWXECUCFR-NDEPHWFRSA-N 384.482 6.987 0 50 GKAA Brc1ccc(-c2cc(-c3ccccc3)nc(N3CCCCC3)n2)cc1 2963919 BNWDAHMJXXPZHV-UHFFFAOYSA-N 394.316 5.563 0 50 GKAA Cc1c(OCc2ccccc2)ccc2c(=O)c(-c3ccccc3Cl)coc12 4754923 LZJYDNKJNDIIBR-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA Cc1cc(Br)c(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C 4795854 GZIUXFSKTGQVIQ-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@H](c1ccccc1)C2 4912592 NMMPNXLSFSACHF-LJQANCHMSA-N 387.479 5.003 0 50 GKAA Cc1ccc(-n2cc(CN[C@H](C)c3cnn(C)c3C)c(-c3cccc(C)c3)n2)cc1 15078432 QHBHAMIZFPVVIZ-LJQANCHMSA-N 399.542 5.049 0 50 GKAA COc1ccccc1/N=c1\oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 17130806 UZEQTAHKDVWNJL-RWEWTDSWSA-N 388.398 5.065 0 50 GKAA CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)Cc1ccccc1 137591315 FSXSEGYVGKNUIN-HSZRJFAPSA-N 399.456 6.348 0 50 GKAA Cc1cc(C(=O)Nc2cnc(C(C)(C)C)nc2)c(C)n1[C@@H](C)c1ccccc1 170594198 TUWAQQFEWBTZCH-INIZCTEOSA-N 376.504 5.054 0 50 GKAA O=C(NCc1cccc2cccnc12)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 170598087 HCAVTPBSNSHPMN-UHFFFAOYSA-N 398.306 5.202 0 50 GKAA CC(C)Oc1ccc(-c2nc(C(=O)N3CCC[C@H]3c3ccco3)cs2)cc1 170629004 LYNLLEZGFQDMQE-SFHVURJKSA-N 382.485 5.168 0 50 GKAA Cc1ccc(-c2nc(-c3ccc(F)cc3)sc2NC(=O)c2ccco2)cc1 1857799195 QPCMNKPIBOHXHI-UHFFFAOYSA-N 378.428 5.770 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)N(Cc1ccccc1)Cc1ccccc1 640535 ITJZEPDILNRMBR-UHFFFAOYSA-N 385.294 6.228 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl 943916 PCSSLSCFXOZMCD-UHFFFAOYSA-N 378.177 5.338 0 50 GKAA CC(C)c1ccccc1Oc1coc2cc(OC(=O)c3ccco3)ccc2c1=O 954156 CELKYISFAWOPCX-UHFFFAOYSA-N 390.391 5.521 0 50 GKAA CSc1ccc(Cl)c(C(=O)Nc2ccc3c(c2)ncn3C2CCCCC2)c1 1076358 NVXVJEVWLNVOLE-UHFFFAOYSA-N 399.947 6.169 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)C1 1113905 AFVZGVQWOLFZEW-CYBMUJFWSA-N 385.533 5.032 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1cccc(NC(=O)c2ccccc2)c1 1166046 UMUASONRMWRVFL-SDNWHVSQSA-N 376.843 5.244 0 50 GKAA CCCCC(=O)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 2250098 NIIDPCNFKHDZJQ-UHFFFAOYSA-N 397.569 5.850 0 50 GKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1ccccc1Cl 2993213 FAUXGVXYMOEESK-UHFFFAOYSA-N 392.669 6.691 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N 4727111 RYPZZPNDDFNOND-UHFFFAOYSA-N 380.300 5.363 0 50 GKAA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(Cl)cc2Cl)CC(=O)N1 4913456 QSQGCMKTAZNQHY-INIZCTEOSA-N 396.314 5.137 0 50 GKAA O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1ccccc1Cl 17016011 FHSQWUNDCMNCKN-UHFFFAOYSA-N 396.324 5.390 0 50 GKAA O=C(Nc1ccc(Br)cc1F)N1CCC[C@@H]1c1cccc(F)c1 36619710 UFGFFFONLJGXRE-MRXNPFEDSA-N 381.220 5.096 0 50 GKAA O=C(Nc1ccc(Br)cc1F)N1CCC[C@H]1c1ccccc1F 36620930 LVMASJFJKMAOCM-INIZCTEOSA-N 381.220 5.096 0 50 GKAA FC(F)(F)c1ccccc1Nc1nc(-c2ccccc2)c2ccc(Cl)cc2n1 225494589 YATVVOQBYPSSQN-UHFFFAOYSA-N 399.803 6.713 0 50 GKAA O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C(c1ccccc1)c1ccccc1 678927 MHDNVMFUWHCOLJ-UHFFFAOYSA-N 398.890 5.124 0 50 GKAA O=C(N[C@@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccco1 787637 VSCZBWCLUBMSGZ-LBPRGKRZSA-N 385.099 5.151 0 50 GKAA CC(=O)N(c1ccc(C)cc1)[C@@H]1C[C@@H](C)N(C(=O)c2ccccc2)c2ccccc21 844613 YUKLUADIJIYHQB-KBMIEXCESA-N 398.506 5.528 0 50 GKAA COc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2ccc(F)cc2)cc1 957002 ACTJLBIOEPLTIY-UHFFFAOYSA-N 389.382 5.064 0 50 GKAA CC(=O)Oc1ccc2ccccc2c1[C@@H](NC(=O)C(C)C)c1ccc(Cl)cc1 1197111 JBDWROWPZBHKTP-QFIPXVFZSA-N 395.886 5.280 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC/C=C/c3ccccc3)ccc12 2110530 YYXQRZRZWZNSOO-NTEUORMPSA-N 396.486 6.093 0 50 GKAA biogenic CCCOc1ccc(C(=O)Nc2nc(-c3cc(C)ccc3C)c(C)s2)cc1 2738108 MLLREDQJHLTLBO-UHFFFAOYSA-N 380.513 5.776 0 50 GKAA Cc1ccc2nc(-c3ccncc3)cc(C(=O)N[C@H](C)c3ccc(C)c(C)c3)c2c1 2867458 GHYCFJCMURWTAM-LJQANCHMSA-N 395.506 5.713 0 50 GKAA CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)OC[C@H](CC)CCCC 3860432 BJQHLKABXJIVAM-BGYRXZFFSA-N 390.564 6.433 0 50 GKAA endogenous,in-vitro O=C([C@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCCCCC1 4745258 RPXBDMVRKRLROV-QFIPXVFZSA-N 392.543 5.094 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)c(Cl)c1 4749161 BKFUPLUEXNBQEO-UHFFFAOYSA-N 377.831 5.412 0 50 GKAA CCOC(=O)c1[nH]c2c(c1Cc1ccccc1C)C(=O)C[C@@H](c1cccs1)C2 4911842 UPBICJBJTPRMGO-INIZCTEOSA-N 393.508 5.065 0 50 GKAA c1ccc(C[C@@H]2CCCc3c(-c4ccccc4)cc(-c4ccccc4)nc32)cc1 5331702 SGTZLOGLISDCIB-DEOSSOPVSA-N 375.515 7.078 0 50 GKAA CCOC(=O)Cc1ccc(NC(=O)N2CCCCC[C@@H]2c2cccs2)cc1 15867073 LRYJTDQQBXIXKO-GOSISDBHSA-N 386.517 5.003 0 50 GKAA O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccc(Cl)cc1)CCCCC3 17077119 VLNHJVOAXBUHPQ-UHFFFAOYSA-N 376.934 5.091 0 50 GKAA Sc1nnc(CSCc2ccccc2)n1-c1ccc(Cl)c(Cl)c1 17078051 NVVOQIUQVLROKR-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA COc1cc(CNCCc2ccccc2)cc(Cl)c1OCc1ccccc1 20500889 BTPKXYVSPCTESF-UHFFFAOYSA-N 381.903 5.260 0 50 GKAA C[C@H](N[C@H](C)c1ccccc1Br)c1ccccc1Br 36945582 IVHPEUYIDISHIW-TXEJJXNPSA-N 383.127 5.623 0 50 GKAA in-vitro CC1=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C)cc4)c(Cl)c3)C(=O)[C@H]2C1 100744975 ARMZKORMJCUSJP-MSOLQXFVSA-N 381.859 5.286 0 50 GKAA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)n1 147168810 PMKCDJNYYDXMLP-XPAVLPSQSA-N 382.592 5.690 0 50 GKAA CC(C)(C)c1ccc(N[C@H]2C=C[C@](C)(c3cccc(Br)c3)CC2)cc1 2325817686 LOBYPMKOGNFACA-GMAHTHKFSA-N 398.388 6.835 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc3ccccc3c12 632556 RWMITRFMZVTNTP-UHFFFAOYSA-N 377.827 5.154 0 50 GKAA CCOC(=O)c1cc(C)sc1NC(=O)c1c(OCC)ccc2ccccc12 689165 NMIJDLQBVJZWBP-UHFFFAOYSA-N 383.469 5.037 0 50 GKAA COc1ccc(OC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc1 959358 UUXOIKUBXUEWDR-UHFFFAOYSA-N 376.452 5.006 0 50 GKAA CC(=O)[C@H](C(=O)c1ccc(F)cc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 1156050 DSIRTSPYAAKFHY-FCHUYYIVSA-N 394.829 5.805 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc2c(Cl)cccc2s1 1231062 YLCXCXHCPGREJU-UHFFFAOYSA-N 387.675 5.274 0 50 GKAA CCCCOc1ccc(NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 1787828 KKTLWDYMROGSOT-UHFFFAOYSA-N 384.863 5.735 0 50 GKAA CCCCOc1ccc(Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 2072435 ZRFQRJCCNNBVNP-UHFFFAOYSA-N 395.506 6.733 0 50 GKAA O=C(c1ccco1)N(Cc1ccccc1)[C@H](Cc1ccccc1)c1cccs1 2466012 LXXGGYCGFQWPDH-OAQYLSRUSA-N 387.504 5.968 0 50 GKAA O=C(Nc1cccc(Oc2c(F)c(F)c(F)c(F)c2F)c1)c1cccc(F)c1 2556317 DQRCGXICIILJMX-UHFFFAOYSA-N 397.274 5.566 0 50 GKAA Cc1cccc(NC(=O)CSc2nccc(-c3ccc4ccccc4c3)n2)c1C 2805442 ZFTUPBQHWIXCJM-UHFFFAOYSA-N 399.519 5.644 0 50 GKAA O=C(Cc1ccc(Br)cc1)Nc1ccccc1Sc1ccccc1 2876441 NOMDKXVYHQXDAF-UHFFFAOYSA-N 398.325 5.782 0 50 GKAA COc1ccc(/C=C/C(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1 4712912 ZJJZYZVTHYJNOT-JEAUDRDUSA-N 398.506 5.687 0 50 GKAA Cc1cc(OCc2c(Cl)cccc2Cl)c2c3c(c(=O)oc2c1)CCC3 4746082 INXJCENEFHVMKZ-UHFFFAOYSA-N 375.251 5.476 0 50 GKAA C[C@@H](NC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 4749605 YDJDHMMHLUUGTB-OPAMFIHVSA-N 391.492 5.126 0 50 GKAA CCCCN(CC)C(=O)CSc1c2c(nc3ccc(Cl)cc13)CCCC2 4923840 RXYMQDBBPUMZQC-UHFFFAOYSA-N 390.980 5.508 0 50 GKAA Cc1nc2cc(N(Cc3cccc(O)c3)Cc3ccnc(Cl)c3)ccc2o1 225671012 KDSSOHDYXQUNDO-UHFFFAOYSA-N 379.847 5.097 0 50 GKAA C[C@H]1CCCCN1C(=O)c1ccc(NCc2cc(Br)cs2)cc1 253417492 FMSUMHTYCSEVDP-ZDUSSCGKSA-N 393.350 5.137 0 50 GKAA CCCCOc1ccc(S(=O)(=O)Oc2cc(Cl)ccc2Cl)cc1C 1875302356 MHYUDKQOYWPKOT-UHFFFAOYSA-N 389.300 5.248 0 50 GKAA Clc1cc(Cl)c(CN(CCc2ccccc2)[C@H]2CCOC2)cc1Cl 2325870154 LJCXHNLQRXAQEI-INIZCTEOSA-N 384.734 5.480 0 50 GKAA O=C(c1ccc(-c2ccsc2)cc1)N1CCC(Oc2cccc(F)c2)CC1 2325876024 IOQOVXJDNMYCRF-UHFFFAOYSA-N 381.472 5.238 0 50 GKAA CCn1c(SCc2ccc3ccccc3c2)nnc1-c1ccc(Cl)cc1 2128478 RLNJWEIQSOMROU-UHFFFAOYSA-N 379.916 6.064 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCC(N4CCCCCC4)CC3)ccc21 2322108 WMWPBEDQVMRHLO-UHFFFAOYSA-N 389.587 5.655 0 50 GKAA COc1ccc(Cl)cc1Nc1nc(-c2ccc(Br)cc2)cs1 2561877 GUNRHHPBBKZVQN-UHFFFAOYSA-N 395.709 5.978 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1OC1CCCCC1)c1ccc(Cl)cc1 2997850 KOFXJOZXGQWVJA-UHFFFAOYSA-N 397.824 6.323 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)cc1 3000149 FHZNSOKGNYDQKQ-UHFFFAOYSA-N 390.414 5.675 0 50 GKAA CC(C)CCCCCOP(OCCCCCC(C)C)Oc1ccccc1 5758475 GPKQLHLOONCFDY-UHFFFAOYSA-N 382.525 7.758 0 50 GKAA Cn1c(S)nnc1-c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 17079047 VYPIIKGTYMEVSC-UHFFFAOYSA-N 387.295 5.293 0 50 GKAA CN(CCOc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1 55392583 OLOCIKCWZBQPDQ-UHFFFAOYSA-N 393.530 5.989 0 50 GKAA CO[C@H](C)c1ccc(-c2ccc(-c3nc(COc4ccccc4)no3)cn2)cc1 72156983 VLGLQDDIHBHRNQ-MRXNPFEDSA-N 387.439 5.085 0 50 GKAA Cc1sc2nc(C3CCOCC3)nc(O)c2c1-c1ccc(Cl)cc1Cl 408006748 AIOVIZMXNQEQIO-UHFFFAOYSA-N 395.311 5.573 0 50 GKAA Cc1sc2nc(CCCc3ccsc3)nc(O)c2c1-c1ccc(F)cc1 1776003598 ZYLMBALGJQMASU-UHFFFAOYSA-N 384.501 5.748 0 50 GKAA Cc1nc(C)c(C(=O)Nc2csc(C(c3ccccc3)c3ccccc3)n2)o1 1875247161 YBFDRACLJAMCNJ-UHFFFAOYSA-N 389.480 5.180 0 50 GKAA Fc1ccc(OC2(c3nc([C@@H]4Cc5ccc(F)cc54)no3)CCCCC2)cc1 1875343849 WQDMKWKEHFEZSW-LJQANCHMSA-N 382.410 5.274 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2c(C)cccc2C)cc1 1128929 DFDWOPWTZNGAMX-UHFFFAOYSA-N 380.513 5.025 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)c(C)c1 1158832 KFFIINJUIMMBIH-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c1 1210500 KGVLHDVNZLCDII-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA CCCC[C@@H](CC)C(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC 2990686 PAQKWUIIWVFBSJ-MRXNPFEDSA-N 398.503 5.111 0 50 GKAA C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)c1ccc(Cl)cc1 4593555 VALICHUNZRPDOA-AWEZNQCLSA-N 393.870 5.195 0 50 GKAA Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)/C=C/c1ccc(Cl)cc1 4758668 YOTURGHVOVHVEJ-YRNVUSSQSA-N 389.842 5.504 0 50 GKAA COc1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl 4866130 VLHGOUMOSFJIGU-UHFFFAOYSA-N 385.794 5.834 0 50 GKAA CCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)cc1 5952134 HSWDTTQJQLKCSM-UHFFFAOYSA-N 388.880 5.291 0 50 GKAA CCc1cc2c(=O)c(-c3ccc4ccccc4c3)c(C(F)(F)F)oc2cc1O 6273918 DIVSVMBCKLQHAH-UHFFFAOYSA-N 384.353 5.900 0 50 GKAA O=C(c1ccccc1)c1cnc(Nc2nc3ccccc3o2)nc1-c1ccccc1 9111644 VKPKFLJYFJEYCK-UHFFFAOYSA-N 392.418 5.259 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccc(F)cc4)c3n2)cc1C 20604253 BGQVMWZQMSNGQM-UHFFFAOYSA-N 381.401 6.089 0 50 GKAA Cc1cccc2c(C(=O)N3CCCCCC3)cc(-c3cnn(C(C)C)c3)nc12 63869293 CMJOPHLVSRXNRD-UHFFFAOYSA-N 376.504 5.004 0 50 GKAA CC(C)CCC[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 253537578 QYIXCDOBOSTCEI-KRTKEWGUSA-N 388.680 7.469 0 50 GKAA in-vitro Cn1cccc1CNC(=O)c1ccc(F)cc1-c1ccc(Cl)c(Cl)c1 464991978 JDKVWSDDCYENMT-UHFFFAOYSA-N 377.246 5.068 0 50 GKAA COCc1csc(/C=C(\Cl)c2nc(O)c3c4c(sc3n2)CCCC4)c1 849242371 ZGSWONSUJNIFBQ-QPEQYQDCSA-N 392.933 5.221 0 50 GKAA O=C(c1cc2c(C3CC3)cccc2[nH]1)N(Cc1c(F)cccc1F)C1CCCC1 1875317645 GPZBJEZVMHMSDL-UHFFFAOYSA-N 394.465 5.909 0 50 GKAA CN(Cc1ccccc1N(C)C)C(=O)c1cccc(Oc2ccc(Cl)cc2)c1 1875343423 IJMXQLDIMYECIB-UHFFFAOYSA-N 394.902 5.471 0 50 GKAA CCCCCN(C)c1ccc(F)cc1CN1C[C@@H](C(C)(C)C)Nc2ccccc21 2325817809 ZBSXMPQRXUFFSI-DEOSSOPVSA-N 397.582 6.299 0 50 GKAA COc1ccc(Cl)cc1Nc1nc(-c2ccc(OC)c(OC)c2)cs1 643750 KEKGHJJQDUYKKF-UHFFFAOYSA-N 376.865 5.233 0 50 GKAA CC(C)(Oc1ccccc1Cl)C(=O)Nc1ccc(Cc2ccncc2)cc1 1063909 RTDWWXGBDGJYSN-UHFFFAOYSA-N 380.875 5.122 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4cccc(F)c4)ccc3o2)cc1Cl 1172929 IIRIUKNAVBRNCQ-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA CC(C)COc1ccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)cc1 1206435 SFNOOVPCEKYVAO-UHFFFAOYSA-N 387.439 5.177 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(Cl)cc1 1215406 WOVZUKGCFQECPS-UHFFFAOYSA-N 381.646 5.863 0 50 GKAA O=C(Cc1ccccc1)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1 1218982 UJBDCIJAWPILQL-UHFFFAOYSA-N 399.277 5.427 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)cc1 4854196 QLTHEAUBVAFHOR-GHTZIAJQSA-N 380.900 5.952 0 50 GKAA Clc1nc(Nc2cccc3ccccc23)nc(Nc2cccc3ccccc23)n1 39241934 JWHUFJNEBAPEIS-UHFFFAOYSA-N 397.869 6.319 0 50 GKAA CCc1ccc(C2=NN3[C@H](c4ccc(Cl)cc4)Oc4ccccc4[C@H]3C2)cc1 252020407 YEYDWIGSWDCLSU-VWNXMTODSA-N 388.898 6.145 0 50 GKAA C[C@H](N[C@H]1CCSC1)C12C[C@H]3C[C@@H](CC(c4ccc(Cl)cc4)(C3)C1)C2 584904358 DEVFWHKOGTUAHO-IJTTXFHNSA-N 376.009 5.662 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1ccc(C(=O)c2ccccc2)cc1 640609 XIPFYXZTLOGDHM-UHFFFAOYSA-N 386.234 5.835 0 50 GKAA COc1ccc(OC)c(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)c1 996967 VBVJJFSBVRPWPD-UHFFFAOYSA-N 388.423 5.073 0 50 GKAA COc1ccc(NC(=O)c2ccc(CSCc3ccccc3)cc2)cc1Cl 1110269 YXJYRAZJBANCPT-UHFFFAOYSA-N 397.927 6.034 0 50 GKAA Clc1ccc(OCCCn2c3ccccc3c3ccccc32)c2ccccc12 2992046 OTGPODBFZVVTPZ-UHFFFAOYSA-N 385.894 7.070 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)c1cnc(-c2ccc(Cl)cc2)s1 3029466 KIRNJWBSETUFJB-UHFFFAOYSA-N 375.880 6.362 0 50 GKAA COc1ccc(CNCC[C@H](c2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1OC 4027185 QSHBTIIFXSODCK-FGZHOGPDSA-N 397.559 5.173 0 50 GKAA biogenic Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(CC1CC1)C[C@@H]1CCCO1 14953557 XGOKGAMYHJFVJL-SFHVURJKSA-N 394.437 5.060 0 50 GKAA c1ccc(C2=NC3(CCCCCCCCCCC3)N3[C@@H]2[C@H]3c2ccccc2)cc1 25760391 QKUHRMSTHCNTAR-SSDKUHEVSA-N 386.583 6.916 0 50 GKAA Cc1cnn([C@@H](C)C2CC2)c1NC(=O)N(Cc1ccco1)Cc1cccs1 96151015 RIRMQNXVAUEFIL-HNNXBMFYSA-N 384.505 5.051 0 50 GKAA Cc1ccc(NC(=O)C2CC2)cc1NC(=O)c1ccc(Cl)c(C(F)(F)F)c1 128245232 QKMQEJVCXMTRQO-UHFFFAOYSA-N 396.796 5.268 0 50 GKAA CC1(C)Cc2nc(CN3CCO[C@@](C)(c4ccccc4)C3)sc2C(C)(C)C1 1875356143 HFMXXDJHOGLNHZ-HSZRJFAPSA-N 384.589 5.141 0 50 GKAA C[C@H](N[C@H](c1cccc(F)c1)c1cccc(Cl)c1)c1cc(C(F)(F)F)n[nH]1 2325829603 NUASGDLTQYUBMQ-VOJFVSQTSA-N 397.803 5.661 0 50 GKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 865384 HBJMELPAZPPYOU-UHFFFAOYSA-N 378.431 6.209 0 50 GKAA Cc1ccc(-c2cc(C(=O)O[C@H](C)C(=O)c3ccccc3)c3ccccc3n2)cc1 991984 LWQQQMAGLYQYBS-GOSISDBHSA-N 395.458 5.638 0 50 GKAA COc1ccc(C)cc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 1145711 WTNJBXVELDOXEB-XDJHFCHBSA-N 377.871 5.836 0 50 GKAA Cc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cc(Cl)ccc2Cl)cc1 1149452 KSIJXGGRVNEZLD-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA Clc1ccc(-c2nnc(NCc3nc4ccccc4[nH]3)c3ccccc23)cc1 1216251 FODWZPZHMQJPAZ-UHFFFAOYSA-N 385.858 5.439 0 50 GKAA C[C@H](OC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)c1ccccc1 2079484 TUXYQRZLMMLZNG-KRWDZBQOSA-N 381.431 5.330 0 50 GKAA CC[C@H](C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 2311643 DKNUKARCOUKTJE-NRFANRHFSA-N 382.463 6.141 0 50 GKAA COc1cc2c(cc1NC(=O)CCOc1cccc(C)c1)oc1ccccc12 4725377 DIHFUIRTOHLETJ-UHFFFAOYSA-N 375.424 5.311 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3ccc(Cl)cc3)C2)c(=O)o1 13122647 MYARBVKHZWNBII-IBGZPJMESA-N 397.883 5.665 0 50 GKAA CCc1cc(Br)ccc1NC(=O)c1c(-c2ccccc2)noc1C 13325773 JBSIUMHAMUQTPS-UHFFFAOYSA-N 385.261 5.227 0 50 GKAA Clc1cccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1 55292403 KNDHXRQGLSJNES-UHFFFAOYSA-N 392.930 5.241 0 50 GKAA CCCCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2cc(O)ccc21 71746276 HNBLEUDMHIXXJB-UHFFFAOYSA-N 385.507 6.484 0 50 GKAA in-vitro O=C1c2ccccc2[C@H]2OC(c3ccccc3)(c3ccccc3)c3ccccc3N12 252500434 SVQPPIHQBQJZGX-AREMUKBSSA-N 389.454 5.668 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)Nc1ccc(N=c2cc[nH]cc2)cc1 2325863046 SAVQNMHASLNLJR-UHFFFAOYSA-N 385.467 5.588 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1ccc(OC(C)C)cc1 869317 MLGXVLDETFCHAM-UHFFFAOYSA-N 388.826 5.482 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c3ccccc3n2)cc1 995297 AVBFGEPJASDZCA-UHFFFAOYSA-N 396.446 5.234 0 50 GKAA COc1cc(C(=O)Nc2ccccc2F)ccc1OCc1ccc(Cl)cc1 1102684 GPEUIWYADYDNAT-UHFFFAOYSA-N 385.822 5.319 0 50 GKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)CSc2ccc(Cl)cc2)c1 1127644 CXQFFWJDIKGRMJ-UHFFFAOYSA-N 383.300 5.073 0 50 GKAA Cc1c(Cl)cccc1Nc1nc(-c2ccccc2Cl)nc2ccccc12 1756722 YDSZRWNTAFWYBO-UHFFFAOYSA-N 380.278 6.656 0 50 GKAA O=C(c1ccccc1)c1cc(C(=O)c2ccccc2)cc(C(=O)c2ccccc2)c1 2146866 FDSRSUAVHPFWGT-UHFFFAOYSA-N 390.438 5.380 0 50 GKAA in-vitro CCn1c2ccccc2c2cc(NC(=O)[C@@]34CC[C@@](C)(C(=O)C3)C4(C)C)ccc21 2375897 XZTZLKSAWJKMOV-LOSJGSFVSA-N 388.511 5.538 0 50 GKAA Cc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc3ccccc3c2=O)cc1C 2816026 JTSCJFKBGGLBKG-UHFFFAOYSA-N 395.289 5.976 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2cc(Cl)cc(Cl)c2OC)c(C)c1 2857505 DBSPMMXJFYDMMU-UHFFFAOYSA-N 381.303 5.409 0 50 GKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@@H](c1ccc(F)cc1)C2 4910431 GHFQWLOBRYPVQT-MNQCNDSGSA-N 383.463 5.110 0 50 GKAA C[C@@H]1CCc2c(C(=O)Nc3c(F)cc(F)cc3Br)csc2C1 6523321 MOUOMNBPAHLPSE-MRVPVSSYSA-N 386.261 5.166 0 50 GKAA Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN(C)[C@H](C)c1cccs1 12469758 ZNCJBTHXFAJLBG-GFCCVEGCSA-N 380.435 5.923 0 50 GKAA C(=C/c1ccccc1)\CN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 19536431 VFNJIMLXPQEYRD-XYOKQWHBSA-N 384.523 5.310 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccs1)O2 25582896 JAKARRLCNQEAFL-DENIHFKCSA-N 376.481 5.389 0 50 GKAA Cc1oc(-c2ccco2)nc1COc1cccc2ccc(N3CCCCC3)nc12 67642270 LFYVFDWDGDCZJX-UHFFFAOYSA-N 389.455 5.361 0 50 GKAA Brc1cccc2c1-c1ccccc1C2(c1ccccc1)c1ccccc1 95830646 PBWATBVKPGTOTB-UHFFFAOYSA-N 397.315 6.812 0 50 GKAA in-vitro CC1(C)[C@H]2C[C@H]1[C@@H]1C(N)=C(c3ccccc3)[P@@](=O)(Cc3ccccc3)[C@@H]1C2 169538184 IRGYKPHHAIGJOT-OEKBOXOOSA-N 377.468 5.942 0 50 GKAA CCCC[Sn](CCCC)(CCCC)COCCCCN 206549240 RFBCYWOPKHPXBC-UHFFFAOYSA-N 392.216 5.130 0 50 GKAA CCc1cccc(CC)c1NS(=O)(=O)c1cc(C(C)C)c(C)cc1OC 1875317567 CYWVOZBEGJNGHM-UHFFFAOYSA-N 375.534 5.053 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccccc2Cl)cc1)c1ccccc1Cl 623251 RBZRXGYGGLSDQF-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA CCCc1ccc(OCc2ccc(C(=O)Nc3nc4ccccc4s3)o2)cc1 1002477 MAPISHNSOPDYPZ-UHFFFAOYSA-N 392.480 5.673 0 50 GKAA CC(=O)c1cccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)c1 1140259 KAJZOAYOBPLDAV-UHFFFAOYSA-N 380.447 5.665 0 50 GKAA Cc1cccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)c1 1185397 UPKFCMADHLFICR-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA aggregator O=S(=O)(Nc1ccc(OCc2ccccc2)cc1)c1ccc2ccccc2c1 1217360 LEMYTZGYTUAYJB-UHFFFAOYSA-N 389.476 5.220 0 50 GKAA Cc1ccc(C(=O)[C@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1C 1847764 GMUVCAKTBCLQCY-JOCHJYFZSA-N 378.855 5.738 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)COc1ccc(C(C)C)cc1Br 2837107 VFFJITZTCVJOPL-UHFFFAOYSA-N 396.712 5.552 0 50 GKAA CC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc3cc(Cl)ccc3c12 3131455 KVPLQSNMULSLJI-UHFFFAOYSA-N 383.234 5.228 0 50 GKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c(C)c1 6271759 AXYUDNSNKSZYPX-SIKLNZKXSA-N 394.927 6.261 0 50 GKAA CCc1ccc(-c2cc(C(=O)NC3CCCCC3)c3cc(Cl)ccc3n2)s1 6710281 LRVDMIOESMEODR-UHFFFAOYSA-N 398.959 6.242 0 50 GKAA Cc1oc(-c2ccc(F)cc2F)nc1CN(C)Cc1ccc(C(F)(F)F)cc1 55154673 FZNVSXBYJYZABM-UHFFFAOYSA-N 396.359 5.579 0 50 GKAA Cc1ncsc1CN(Cc1ccccc1)Cc1nc(-c2ccsc2)oc1C 64626474 YHRGYCOLJSTFBP-UHFFFAOYSA-N 395.553 5.679 0 50 GKAA CC(C)n1c(SCc2ccccn2)nnc1-c1ccc(Cl)cc1Cl 119234518 BBKMJLHHEIOFDR-UHFFFAOYSA-N 379.316 5.520 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1c3ccccc3C[C@H]1[C@H](c1cccc(Cl)c1)N2 229964817 NBAJKPYUEOYRKT-HJNYFJLDSA-N 375.855 5.509 0 50 GKAA c1ccc(CSc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)cc1 706604 XPURBIACEWOBOC-UHFFFAOYSA-N 382.492 5.320 0 50 GKAA CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccoc3C)c2C(=O)OC)C1 1114879 ZUHPVINPHMQNKH-CYBMUJFWSA-N 389.517 5.230 0 50 GKAA O=C(CCC1CCCCC1)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 1125360 YCMVYMNYHFGPJM-UHFFFAOYSA-N 375.472 5.703 0 50 GKAA CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC(=O)c1ccc(C)cc1 1193040 DEHUPZFLWPMYMK-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA O=C(OCc1cc(-c2ccccc2Cl)on1)c1ccc(Cl)cc1Cl 1394130 PXBYQVZRGVRMNF-UHFFFAOYSA-N 382.630 5.659 0 50 GKAA Cc1ccc([C@@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)s1 2810821 RRWUMKFGTJQKBA-DEOSSOPVSA-N 395.483 6.498 0 50 GKAA CCCOc1cc(Br)c(CN[C@@H](C)c2ccccc2)cc1OCC 2845492 JKPWOEQRJSGOTI-HNNXBMFYSA-N 392.337 5.487 0 50 GKAA O=C(Nc1ccc(Br)cc1)Nc1nc2c(s1)CCCCCC2 8609749 GCOIHUYVYBJGBL-UHFFFAOYSA-N 380.311 5.209 0 50 GKAA Cc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)c(Cl)c3)s2)cc1 8837912 DOZNBXLZOOENQA-UHFFFAOYSA-N 379.272 5.464 0 50 GKAA Cc1cccc(-c2ccc(NC(=O)C3CCN(C4CCSCC4)CC3)cc2)c1 19743093 NGPAMBNPQFWGMS-UHFFFAOYSA-N 394.584 5.208 0 50 GKAA CSc1ccc(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@@H]42)cc1 22078017 BNXOGEFXUVQPRS-QHCPKHFHSA-N 376.569 5.955 0 50 GKAA Cc1oc2c(C)c3o/c(=N\N)cc(-c4ccccc4)c3cc2c1-c1ccccc1 30822706 XTWYPDIPGIMTDC-QYQHSDTDSA-N 380.447 5.904 0 50 GKAA O=C(Nc1ccc(Br)cc1F)N1CCC[C@H]1c1cccc(F)c1 36619709 UFGFFFONLJGXRE-INIZCTEOSA-N 381.220 5.096 0 50 GKAA Cc1c(O)cccc1C(=O)N1CCC[C@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 91713827 MTRRJPBTZUQETB-QFIPXVFZSA-N 399.490 5.103 0 50 GKAA O=[S@@](Cc1cn2cc(Cl)cc(Cl)c2n1)Cc1cccc2ccccc12 170643310 XBEKLFPFDSGIBR-RUZDIDTESA-N 389.307 5.243 0 50 GKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@@]4(C)[C@@H]3CC[C@@]12C 257358897 XAVRSHOUEXATJE-CNGGBCMRSA-N 382.588 6.607 0 50 GKAA CCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 1772492474 SMYVCRCXPSLNDH-SHNLOOGUSA-N 388.592 6.090 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)[C@H]1C[C@@H]1c1cccs1 1857799331 WWQLZRWLOJSPCD-HOTGVXAUSA-N 376.506 5.767 0 50 GKAA Cc1ccccc1Nc1ccccc1NC(=O)c1cc(F)cc2c1NCCC2 2325842863 KXXVBOJQXPMVIV-UHFFFAOYSA-N 375.447 5.488 0 50 GKAA Clc1ccc(NCc2nn3c4c(c(-c5ccccc5)cn24)CCCC3)cc1 623050 PZERHYSPBBNZKC-UHFFFAOYSA-N 376.891 5.405 0 50 GKAA COc1cc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(OC)cc1Cl 940053 CWJQQFDJJWAZSO-GQCTYLIASA-N 386.662 5.316 0 50 GKAA COc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1 990831 QDWOMEADNZNOIH-NRFANRHFSA-N 380.827 5.130 0 50 GKAA Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1cccc(C(F)(F)F)c1 1398610 DBSSPSRTCHYLKI-UHFFFAOYSA-N 397.809 5.372 0 50 GKAA CCCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)c1ccoc1C 2102915 QYXOYIZPTGLAFE-UHFFFAOYSA-N 383.469 5.444 0 50 GKAA CC1=C(C)C[C@H](C(=O)Nc2nc(-c3ccc(C)c(C)c3)c(C)s2)[C@@H](C(=O)O)C1 2735876 PFNAAIWWLHWYAV-ROUUACIJSA-N 398.528 5.121 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2O[C@@H]3C(C)C)cc1 4309667 SMOXFKCJTZLQCB-AZUAARDMSA-N 385.305 5.283 0 50 GKAA Cc1ccc(S(=O)(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@H]2C)cc1 4794746 MEOYCLBXIFPJAP-GCJKJVERSA-N 392.524 5.136 0 50 GKAA CCCCc1cc(=O)oc2cc(OCC(=O)c3ccc(C)cc3)c(Cl)cc12 4813773 LMRQDWUBZNCLLZ-UHFFFAOYSA-N 384.859 5.359 0 50 GKAA CC[C@@]1(C)C[C@](CCNCc2ccc(F)cc2)(c2ccc(OC)cc2)CCO1 4833767 KHNRMMLORMRALV-BJKOFHAPSA-N 385.523 5.231 0 50 GKAA Cc1ccc([C@H](CC(=O)NCc2ccco2)c2ccc(OC(C)C)cc2)cc1 4933607 JURVIZJDXIEMTH-QHCPKHFHSA-N 377.484 5.214 0 50 GKAA CN(C)C(=O)c1cc(-c2ccccc2Cl)nc2ccc(Br)cc12 6711801 DPZIKHAAFWCDIR-UHFFFAOYSA-N 389.680 5.020 0 50 GKAA OC(Cc1nc2ccccc2n1-c1ccccc1)(c1ccccc1)c1ccccc1 8643187 IYJPHOYJFQBRHW-UHFFFAOYSA-N 390.486 5.504 0 50 GKAA CSc1ccc(C(=O)[C@H]2CCCN(Cc3cccc4cccnc34)C2)cc1 12764323 SQLFIYPEQDIOQS-FQEVSTJZSA-N 376.525 5.052 0 50 GKAA Fc1ccccc1Cn1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)n1 13330443 AUVVRDIEARHFHH-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA O=C(O)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1 39959763 ILAPAFBLFPIIBL-UHFFFAOYSA-N 390.548 6.357 0 50 GKAA c1ccc(C[Si](Cc2ccccc2)(Cc2ccccc2)c2ccccc2)cc1 169817303 RLVDYATYYCHCQC-UHFFFAOYSA-N 378.591 5.688 0 50 GKAA CCOC[C@@H]1CCCN1Cc1ccccc1OCc1c(F)cccc1Cl 823318485 SYRAQNCMUFDTSO-KRWDZBQOSA-N 377.887 5.059 0 50 GKAA O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccccc1 640919 NMTBHMKWCSWMOC-UHFFFAOYSA-N 379.026 5.251 0 50 GKAA CCOc1cccc2c1NC(C)(C)c1sn(-c3ccc(F)cc3)c(=S)c1-2 984977 OPNQVWBJYNLXQX-UHFFFAOYSA-N 386.517 6.134 0 50 GKAA Cc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1C 990041 BRSIDMIIAYXFFA-UHFFFAOYSA-N 382.423 5.036 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc2ccccc2c1 995740 CGSAIMPAPOEXPP-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1ccccc1-c1ccccc1 2845369 RLNQGNNASBKCRJ-UHFFFAOYSA-N 379.459 6.185 0 50 GKAA C[C@H](Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1cccc(Cl)c1 2845688 BXBQORCTPLZNFQ-ZDUSSCGKSA-N 385.872 5.304 0 50 GKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(CC)cc2)CC1 4725522 WAVRVKNMAHYRHY-UHFFFAOYSA-N 392.587 5.290 0 50 GKAA Cc1ccccc1CSCCNC(=O)CCSc1ccc(Cl)cc1 4872216 VFVXLTQEHGYYDW-UHFFFAOYSA-N 379.978 5.180 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4911440 ZNGXSVGJTSHNOL-XFHNUULXSA-N 385.891 5.235 0 50 GKAA OC1=NC(=S)S/C1=C/c1cn(Cc2ccccc2Cl)c2ccccc12 6971864 UBTMRWUYUZADRO-RQZCQDPDSA-N 384.913 5.672 0 50 GKAA C[C@@H]1CC2=C(N=C(S)N[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 8672215 FFYCJYXISQRSOH-LVCAJSQLSA-N 382.479 5.663 0 50 GKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)c2ccc(F)cc2)cc1 15070298 JAKUDGPDUPSKDJ-UHFFFAOYSA-N 392.474 5.098 0 50 GKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)C1CCN(Cc2ccoc2)CC1 20514935 SNQAEAOGNJVGAT-UHFFFAOYSA-N 399.494 5.279 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC([C@@H](O)c3cccs3)CC2)c(C)o1 20999743 BXRPLUXDVZXXKF-GOSISDBHSA-N 388.558 5.027 0 50 GKAA O=C(c1cccc2ccccc12)c1cn(CCC[C@H](O)CF)c2ccccc12 71746301 HTFNNXALSQKDIS-SFHVURJKSA-N 375.443 5.136 0 50 GKAA in-vitro C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1CC=C2I 85344720 DHZJEYGWSNDRGN-BBNZPBLFSA-N 398.328 5.239 0 50 GKAA CSc1ccc2nc(N3CCC(c4nc(C(C)C)no4)CC3)cc(C)c2c1 1529099171 SFWIEGPDSNCVBJ-UHFFFAOYSA-N 382.533 5.156 0 50 GKAA CC(C)CNC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 651987 IBMCGNHLIKDXNT-UHFFFAOYSA-N 383.289 5.050 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1 1109863 JDIKEEIFVIKJLC-UHFFFAOYSA-N 397.862 5.646 0 50 GKAA CCC(=O)N(CC[C@H](c1ccco1)c1ccccc1OC)Cc1ccccc1 1133389 YRNZRXCWBOAHNB-NRFANRHFSA-N 377.484 5.249 0 50 GKAA biogenic O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 2582921 VWTRRFPVEGOECO-UHFFFAOYSA-N 393.826 5.399 0 50 GKAA CC(C)(C)c1ccc(Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 2680168 GAUIRBYORLHINR-UHFFFAOYSA-N 393.943 7.053 0 50 GKAA COc1ccc(-n2sc3c(c2=S)-c2cc(OC)ccc2NC3(C)C)cc1 2896090 KYTVAXWJBZJEFB-UHFFFAOYSA-N 384.526 5.613 0 50 GKAA aggregator COc1ccc(-c2cc([C@H]3CCCCCN3C(=O)c3ccccc3F)on2)cc1 12119707 YSATYHXVPJEWME-OAQYLSRUSA-N 394.446 5.247 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)/C=C\c1ccccc1 13634864 HWWAMBQGLOAJRM-WQLSENKSSA-N 388.854 6.109 0 50 GKAA COc1ccc(CN2CCOc3c(O)cc(-c4cccs4)cc3C2)c(C)c1C 15071430 XDHHURWIDBBCHM-UHFFFAOYSA-N 395.524 5.141 0 50 GKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccco3)cc(C(F)(F)F)c12 20604840 WBJRJXPMVYVREH-UHFFFAOYSA-N 391.780 5.720 0 50 GKAA COc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248248363 NOSGYGLPTRYOMJ-NQIIRXRSSA-N 396.899 5.652 0 50 GKAA COc1ccc([C@@H]2CCCN2C(=O)Nc2nc3sc(C)cc3s2)cc1C 2325828052 XNCGOSVBLBDQBF-AWEZNQCLSA-N 387.530 5.352 0 50 GKAA Cc1csc(-c2cc3ccc(OC/C=C/c4ccccc4)cc3oc2=O)n1 1799157 GLHGZRJQHNTVEC-VMPITWQZSA-N 375.449 5.317 0 50 GKAA FC(F)(F)c1nc(Nc2cc(Cl)ccc2Cl)sc1-c1ccccc1 2062177 WRTLOCUTQMJIOM-UHFFFAOYSA-N 389.229 6.879 0 50 GKAA Cc1c(C)c2cc3c(-c4ccc(Br)cc4)coc3c(C)c2oc1=O 2115342 VRNUWGXSCKPYIJ-UHFFFAOYSA-N 383.241 5.894 0 50 GKAA biogenic CCOc1ccc(C(=O)Nc2ccc(Sc3ccc(Cl)cc3)cc2)cc1 2544845 ADHKIXCHNKNXQC-UHFFFAOYSA-N 383.900 6.142 0 50 GKAA O=C(Nc1cc(Cl)ccc1Oc1ccccc1)c1cc2ccccc2oc1=O 2886104 OCKNKCQKEZLVBS-UHFFFAOYSA-N 391.810 5.491 0 50 GKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)c4ccc5ccccc5c4)c3)nc2c1 2934977 CSUZKFNUIHJHPL-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)cc1 2983630 JAKVYNBESNFGLM-UHFFFAOYSA-N 396.434 5.011 0 50 GKAA CC[C@]1(C)C[C@](CCN(Cc2ccccc2F)C(C)=O)(c2ccccc2)CCO1 4907903 ODLOYKDADYCPNV-JWQCQUIFSA-N 397.534 5.481 0 50 GKAA CCCCCC[C@]1(C)Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 5502445 FZKULYFBGDSOKG-GMAHTHKFSA-N 382.935 6.570 0 50 GKAA Clc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4Cl)=NN23)cc1 5739529 POSXOANVMSYICF-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c(C)c1 8369645 KHYSOWCCGACAII-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA Cc1cc2cc(C(=O)N3CCC[C@@H](C(=O)c4ccc(Cl)cc4)C3)ccc2o1 11720091 ADHLACCATQCJRZ-QGZVFWFLSA-N 381.859 5.130 0 50 GKAA COc1cccc(CCNCc2cc3ccc(F)cc3nc2-c2ccsc2)c1 20599175 JVARDMSYQDTRKJ-UHFFFAOYSA-N 392.499 5.443 0 50 GKAA C[Si](C)(c1ccccc1)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl 169816659 FJDZCXRFMNVWOE-UHFFFAOYSA-N 384.593 5.776 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@H]3CC[C@@]21C 257349930 SSNYWUJVBUZUHH-IOLWKGLLSA-N 382.676 8.440 0 50 GKAA O=C(c1ccc(-c2nccc3ncccc23)cc1)N1CCCC[C@H]1c1ccccn1 2356149034 GLIZVFUIQLJHEA-QHCPKHFHSA-N 394.478 5.059 0 50 GKAA COc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccccc3)c1)CC2 1227293 QAPXPEDYZFAZMP-UHFFFAOYSA-N 375.468 5.054 0 50 GKAA biogenic C1=C(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)/C1=C/c1ccccc1 2143317 DUOLVCQVQGYWKL-SZXQPVLSSA-N 382.506 7.778 0 50 GKAA O=C(Nc1nc(-c2cccs2)cs1)C1c2ccccc2Oc2ccccc21 2761735 RRMRIQLYFFGEFO-UHFFFAOYSA-N 390.489 5.748 0 50 GKAA Cc1cccc(C)c1NC(=O)CCc1ccc(-c2ccc(Br)cc2)o1 4542703 BBWAWWOFLMGUHM-UHFFFAOYSA-N 398.300 5.897 0 50 GKAA Brc1ccc([C@H]2CC(c3ccncc3)=NN2c2ccccc2)cc1 4566711 NHZCIBWBEMEUFD-HXUWFJFHSA-N 378.273 5.200 0 50 GKAA Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2cccc3ccccc23)CC1 4810698 OHRFEXLETNMCPX-UHFFFAOYSA-N 379.891 5.156 0 50 GKAA Cc1ccc(NC(=O)C2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1C 4917770 NKJNNNCZFNJHBH-UHFFFAOYSA-N 392.543 5.092 0 50 GKAA CC(C)(C)c1cs/c(=N\c2ccc(Cl)cc2)n1C(=O)c1cccs1 6262768 PUAJHHDKRBQZBV-JZJYNLBNSA-N 376.934 5.483 0 50 GKAA Cc1ccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)s1 12304175 VDWYWIHJZIJUFW-QFIPXVFZSA-N 397.632 5.498 0 50 GKAA CC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)n1)C(C)(C)C 35330865 NJQAVBPPWNSBBC-UHFFFAOYSA-N 395.552 8.239 0 50 GKAA Cc1c([C@@H](C)NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)cnn1C(C)C 252538937 NJUMCSUVFXWLFV-MRXNPFEDSA-N 394.494 5.015 0 50 GKAA Cc1nc2ccc(Cl)cn2c1CNCC[C@H](c1ccccc1)c1ccco1 952974614 MSGVCVQGURKNID-LJQANCHMSA-N 379.891 5.201 0 50 GKAA O=C(O)/C=C/c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Cl)c1 1848442432 MRAYHSJAPVEIDR-DAFODLJHSA-N 392.065 5.977 0 50 GKAA Cc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1 641858 RFKCOSGRKIRLOB-UHFFFAOYSA-N 393.053 5.559 0 50 GKAA Cc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(Br)c1 940173 JBLYIJMJQAXDIA-QPJJXVBHSA-N 385.088 5.716 0 50 GKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3O)nc2c1 1208532 DNFSZZQOJQBHAR-UHFFFAOYSA-N 398.418 5.816 0 50 GKAA CCOc1cc(C(=O)Nc2cccc3ccccc23)cc(OCC)c1OCC 1211684 ZHIVDRZVDIUSML-UHFFFAOYSA-N 379.456 5.288 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c(OC)c1 1512431 MRBYWQDIZPCLHU-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Nc3cccc(CC)c3)c3ccccc3n2)cc1 2082453 WZXBMDQDQMSAOR-UHFFFAOYSA-N 396.490 6.115 0 50 GKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O 3986227 CHILCFMQWMQVAL-UHFFFAOYSA-N 383.675 5.336 0 50 GKAA in-vitro Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCOc2ccccc2C1 12387261 BRHKDBFYBFFNBR-UHFFFAOYSA-N 388.389 5.063 0 50 GKAA Cc1nc(C(C)C)sc1[C@H](C)N(C)C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 221976945 RCVXHAVDISNHEE-BFHYXJOUSA-N 391.503 5.398 0 50 GKAA CCc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 309594309 UAFXOKATUHOSTR-UHFFFAOYSA-N 387.435 5.308 0 50 GKAA Cc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 1123826 FTPRBIMRQKLWFC-UHFFFAOYSA-N 381.431 5.250 0 50 GKAA COc1ccccc1COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1 1156026 BWUISUYEWZDCIF-UHFFFAOYSA-N 386.447 5.280 0 50 GKAA biogenic COc1ccc(NC(=O)C[C@@H](c2ccccc2)c2ccc(OC(C)C)cc2)cc1 1321633 NYQZDJBSIDBENP-DEOSSOPVSA-N 389.495 5.643 0 50 GKAA biogenic CCCOc1cccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)c1 1854221 HLKCKRWKDAIAGJ-UHFFFAOYSA-N 388.492 6.004 0 50 GKAA O[C@H](c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 1926830 YBZKKZHQNTYVIG-HXUWFJFHSA-N 383.278 5.473 0 50 GKAA C[C@@H](Sc1ccc(Cl)cc1)C(=O)NCCSc1ccc(Cl)cc1 2979227 IMCIWGGRSLLYMS-GFCCVEGCSA-N 386.369 5.383 0 50 GKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)Nc1ccccc1F 4542705 UXXJJWVPLCREKB-UHFFFAOYSA-N 388.236 5.420 0 50 GKAA C[C@H]1CCc2c(C(=O)Nc3c(F)cc(F)cc3Br)csc2C1 6525669 MOUOMNBPAHLPSE-QMMMGPOBSA-N 386.261 5.166 0 50 GKAA Cc1cc(-c2nnc(SCc3csc(-c4ccccc4C)n3)n2C)cs1 17081608 JAGAFNYGTJXBSU-UHFFFAOYSA-N 398.582 5.576 0 50 GKAA C/C(=C\c1ccco1)CN1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(C)n1 20784633 FWHKNMWRERHRKF-AZBDZEDCSA-N 383.495 5.515 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(F)cc21 38190551 GFWZLBUJKQZGSQ-YADHBBJMSA-N 378.374 5.291 0 50 GKAA C[C@H](CCCC(N)=O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C 257347919 YXJMBNZJWHFDLY-BKLINZSGSA-N 389.624 5.298 0 50 GKAA C[C@@H](NC(=O)Nc1cccc(C(F)F)c1)c1ccccc1Oc1ccccc1 1875317663 HIQFFWFZULTXSJ-OAHLLOKOSA-N 382.410 6.299 0 50 GKAA COc1cc2cnc3c(c(Cc4ccccc4)nn3-c3ccccc3)c2cc1OC 967860 PEWFNMCLKSQIOA-UHFFFAOYSA-N 395.462 5.182 0 50 GKAA biogenic,in-vitro Cc1ccc(NC(=O)COc2ccc(C(C)C)cc2Br)cc1C 1140080 DIDPCPDFSMWLSN-UHFFFAOYSA-N 376.294 5.207 0 50 GKAA Cc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 1685337 PGXGLRHPAXEYGB-UHFFFAOYSA-N 386.447 5.051 0 50 GKAA CCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 1773468 UTGDSZMJFSVKDY-UHFFFAOYSA-N 385.813 5.719 0 50 GKAA O=C(NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1 3215456 HFZSWCMOODLAFR-UHFFFAOYSA-N 387.870 5.123 0 50 GKAA CC(C)n1c2ccccc2c2nnc(SCc3c(F)cccc3Cl)nc21 4690175 ATFGECDZHAVUDM-UHFFFAOYSA-N 386.883 5.645 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 4911396 PXXJSBRNLLOBDA-IBGZPJMESA-N 393.527 5.678 0 50 GKAA COc1ccccc1Oc1c(F)c(F)c(/C=C/CN2CCCCC2)c(F)c1F 5013635 KUBWAKOOWXPAKK-BQYQJAHWSA-N 395.396 5.543 0 50 GKAA CCCCc1ccc(-n2c(S)nnc2CSCc2ccccc2C)cc1 6390658 AUWWCDYXPAAIRQ-UHFFFAOYSA-N 383.586 5.640 0 50 GKAA C1=Cc2ccccc2C(NC2c3ccccc3C=Cc3ccccc32)c2ccccc21 59062599 OFFKQRRCBWRRFP-UHFFFAOYSA-N 397.521 7.123 0 50 GKAA COc1cc(C)ccc1-c1c(-c2ccccc2)ncn1[C@@H](C)Cc1cnccn1 65424820 ABRBCRCFAGZHIE-SFHVURJKSA-N 384.483 5.128 0 50 GKAA c1ccc(-c2ccc(-c3nc(-c4ccccc4)c(-c4ccccc4)s3)cc2)cc1 219036514 FFPDDQXVOZIWKR-UHFFFAOYSA-N 389.523 7.811 0 50 GKAA CC(C)[C@@H](Oc1ccc(Br)cc1)c1noc(C2(F)CCCC2)n1 1875331659 RODIKVJSBNIJJZ-CQSZACIVSA-N 383.261 5.347 0 50 GKAA Cc1ccc([C@H](CC(=O)c2cccc(Br)c2)[C@H]2CCCCC2=O)cc1 624366 WQEREVXFBCSOMD-UXHICEINSA-N 399.328 5.873 0 50 GKAA COc1cc(C(=O)NC2CCCCCCCCCCC2)cc(OC)c1OC 729769 XPRZPAVEZZWNAQ-UHFFFAOYSA-N 377.525 5.116 0 50 GKAA Clc1ccc(C[C@@H](Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 891594 GBITUYQUBDLGRK-INIZCTEOSA-N 386.886 5.662 0 50 GKAA COC(=O)Oc1ccc2c(=O)c(Oc3ccc(C)cc3)c(C(F)(F)F)oc2c1 958109 XYMWPFBKNWEDLG-UHFFFAOYSA-N 394.301 5.058 0 50 GKAA Cc1cccc(-c2nc3cc(NC(=O)COc4ccc(Cl)cc4)ccc3o2)c1 1172782 MRFGYUNRXARATC-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 1178856 STBHPCMRWHPKDV-UHFFFAOYSA-N 393.217 5.139 0 50 GKAA COc1ccc(Cl)cc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 1218159 JMHXZGYCUATKFH-HXUWFJFHSA-N 383.900 5.821 0 50 GKAA CCCCOc1cccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)c1 2291960 FCKXIRYSFTWMHL-UHFFFAOYSA-N 387.439 5.321 0 50 GKAA CCOC(=O)c1ccc(NCc2ccccc2Oc2ccc(F)c(F)c2)cc1 4051473 TULYSOSAWCLLGG-UHFFFAOYSA-N 383.394 5.546 0 50 GKAA Cc1ccccc1Oc1cc(C(=O)O)c(C(=O)O)cc1Oc1ccccc1C 5711974 ANTPATJASNSOLQ-UHFFFAOYSA-N 378.380 5.284 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3nc4ccccc4[nH]3)c3ccccc3n2)cc1C 8550799 YCUKOAFHJMWKRO-UHFFFAOYSA-N 392.462 5.647 0 50 GKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2ccc3ncccc3c2)C1 12448051 CSXGMAPSJDKGQF-LJQANCHMSA-N 376.525 5.052 0 50 GKAA COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@@H](C)CCC[C@H]1C 17079379 YDWRILHQRGVLMC-OKILXGFUSA-N 388.558 5.161 0 50 GKAA Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1 35859742 AZEXWHKOMMASPA-UHFFFAOYSA-N 392.462 5.276 0 50 GKAA in-vivo Cc1cnn([C@H](C)C2CC2)c1NC(=O)N(Cc1ccco1)Cc1cccs1 96151016 RIRMQNXVAUEFIL-OAHLLOKOSA-N 384.505 5.051 0 50 GKAA CCCC[C@@H](CC)CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O 140694816 BCCJBKCZGVYYHQ-CYBMUJFWSA-N 388.305 5.415 0 50 GKAA CCCC[Sn](/C=C/c1ccccc1)(CCCC)CCCC 169747740 SENXCDRAXNPDOK-UHFFFAOYSA-N 393.203 7.088 0 50 GKAA CC1CCN(c2cccc(NC(=O)N3CC[C@H](C(F)(F)F)C3(C)C)c2)CC1 252502863 UWAGCVPPZJZHHZ-KRWDZBQOSA-N 383.458 5.118 0 50 GKAA C[C@@H]1Cc2ccccc2N1C(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 1000888 NTXFENPVTGZMPE-QGZVFWFLSA-N 389.495 5.748 0 50 GKAA COc1ccc(NC(=O)[C@@]2(C)CC3c4ccccc4C2c2ccccc23)c(OC)c1 1121840 UPHGGEIIAQAKNA-QVKCHMKDSA-N 399.490 5.330 0 50 GKAA COc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1F 1195417 ADHKPBALUJPCKI-UHFFFAOYSA-N 392.455 6.494 0 50 GKAA CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1Cl)CC[C@@H](C)C2 1195955 PXNQMKTVKKAVFB-LLVKDONJSA-N 376.909 5.127 0 50 GKAA CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C 1892655 HNODNXQAYXJFMQ-LQUSFLDPSA-N 396.571 6.815 0 50 GKAA in-vitro CCCOc1ccc(-c2csc3ncn(Cc4ccccc4C)c(=O)c23)cc1 1912009 YGAMKKAWDBRWAT-UHFFFAOYSA-N 390.508 5.271 0 50 GKAA CCc1cc2c(-c3ccccc3)cc(=O)oc2cc1OCc1ccccc1OC 2204815 WWAHDPNQUIHSAN-UHFFFAOYSA-N 386.447 5.610 0 50 GKAA biogenic Cc1cccc(CSc2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)c1 2260044 XRMLQZBUBWLCMC-UHFFFAOYSA-N 392.911 5.640 0 50 GKAA CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(/C=C/c3ccccc3)cc2)cc1 2496149 NUCGVOIKWCUYDL-LCCNJJIFSA-N 383.535 6.798 0 50 GKAA CCOC(=O)c1ccc(NC(=S)Nc2ccccc2-c2ccccc2)cc1 2857020 BWPUZHLSVUSKGP-UHFFFAOYSA-N 376.481 5.339 0 50 GKAA COc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(-c2ccccc2Cl)o1 4542172 MSFASECOKCPQBT-DHZHZOJOSA-N 388.250 5.914 0 50 GKAA O=C(Nc1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1)c1cccnc1 4603311 DFFZNVKEFWCUKV-UHFFFAOYSA-N 385.757 5.074 0 50 GKAA CCOC(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)c1ccccc1S2 5005453 MXXWSSAXGRCAMD-UHFFFAOYSA-N 396.493 5.760 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2)cc1)/C(=C/c1ccco1)c1ccccc1 5107527 HXBCFYKNXATYFB-HKOYGPOVSA-N 381.431 6.251 0 50 GKAA CCCC[C@]1(O)C[C@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H]1C 13574171 UJRIBUDZMNUBLS-YABBVRICSA-N 383.532 5.037 0 50 GKAA COc1cccc2c1OCCCN(Cc1nc(-c3ccccc3Cl)oc1C)C2 14948489 NKMLVGBRXVVOEV-UHFFFAOYSA-N 398.890 5.097 0 50 GKAA COc1cc(C)ccc1-c1c(-c2ccccc2)ncn1[C@H](C)Cc1cnccn1 65424823 ABRBCRCFAGZHIE-GOSISDBHSA-N 384.483 5.128 0 50 GKAA Cc1c(Cl)cccc1NCN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O 334163166 NDPQSMAZCLJXDW-BIMFAPAISA-N 384.888 5.311 0 50 GKAA Cc1cc(OC(=O)Nc2cc(Cl)ccc2Cl)c(C)cc1Br 640896 YZLGTMYANMOMFW-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA COc1ccc(Oc2coc3cc(OCc4cccc(C)c4)ccc3c2=O)cc1 703393 STNJDDOXOPSVNU-UHFFFAOYSA-N 388.419 5.481 0 50 GKAA c1ccc(Oc2cccc(CSc3nnc4c(n3)[nH]c3ccccc34)c2)cc1 829351 GOUOSXCAVIWXIL-UHFFFAOYSA-N 384.464 5.591 0 50 GKAA COc1cc(NC(=O)c2c(-c3ccccc3Cl)noc2C)c2ncccc2c1 1138442 QBBZDMJXFIUUTJ-UHFFFAOYSA-N 393.830 5.113 0 50 GKAA Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3ccc(F)cc3)c3ccc(C)cc32)cc1 2059434 VYUJSNPJDQYXJO-MBSDFSHPSA-N 388.486 6.035 0 50 GKAA CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O 3874840 YAWWQIFONIPBKT-FQEVSTJZSA-N 399.314 5.562 0 50 GKAA biogenic,in-vitro CCOc1ccc([C@H](Nc2ccc(C)cc2)P2(=O)Oc3ccccc3O2)cc1 3877421 HPISDPZVKMVOKK-JOCHJYFZSA-N 395.395 6.169 0 50 GKAA C(=C/[C@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1)\c1ccccc1 4117041 GHXVAYRIKTYMOM-BDMVNMLNSA-N 389.498 6.460 0 50 GKAA C/C=C/c1ccc(OCCCCOc2ccccc2Br)c(OC)c1 4701939 IFZGTDLZIMJAQC-FPYGCLRLSA-N 391.305 5.729 0 50 GKAA CCCCc1ccc(NC(=S)Nc2sc(C)c(C)c2C(=O)OC)cc1 5946371 UVIXXVAZQGPITJ-UHFFFAOYSA-N 376.547 5.303 0 50 GKAA CO[C@H](c1ccc2c(c1)CN(C(=O)c1ccsc1)CCO2)C1CCCCC1 12326353 VYOHVAFHFRJYPC-NRFANRHFSA-N 385.529 5.051 0 50 GKAA Fc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)cc1 13616626 ACNOLDSTSIOOBL-PXNSSMCTSA-N 384.863 5.783 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(/C=C/c3ccccc3Cl)s2)cc1C 17057333 DIXPSMFXWHFHGE-CSKARUKUSA-N 384.892 5.623 0 50 GKAA Cc1ccc2nc(-c3ccc(C)s3)cc(C(=O)N3CCc4ccccc43)c2c1 17078542 YCIRMSYZULIXKZ-UHFFFAOYSA-N 384.504 5.783 0 50 GKAA C[C@@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)[C@@H](O)c1ccccc1 19872078 BJMUGVJXKMIWFB-UZUQRXQVSA-N 381.903 5.131 0 50 GKAA COc1cccc(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)c1 42915167 TWIHFUGPPGEEDD-GOSISDBHSA-N 381.907 5.118 0 50 GKAA Clc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@H]2[C@@H]3c2ccccc2)cc1 230068293 JHQYJDJZYHYJDQ-MGLHCMEQSA-N 379.290 5.920 0 50 GKAA O=S(=O)(c1ccc(F)c(Cl)c1)c1cnc2cc(Cl)ccc2c1Cl 232314121 UKMUOIVMBWZQDQ-UHFFFAOYSA-N 390.650 5.167 0 50 GKAA C[C@@H]1c2[nH]c3ccccc3c2[C@@H](c2ccccc2Cl)CN1C(=O)[C@H]1CCCO1 252477271 LADZTZUUORFUCF-WIBUTAKZSA-N 394.902 5.035 0 50 GKAA O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1sccc1Cl 1875255626 QKKKYRXWPZZZEN-UHFFFAOYSA-N 389.267 5.246 0 50 GKAA O=C(Oc1ccccc1Cl)c1ccc(COc2ccc(Cl)cc2Cl)o1 652213 PQWYYOPXJIMOTB-UHFFFAOYSA-N 397.641 6.038 0 50 GKAA COc1ccc(Cl)cc1NC(=O)N1c2ccccc2Sc2ccccc21 1151201 FOADHRLZIWGMCH-UHFFFAOYSA-N 382.872 6.183 0 50 GKAA Cc1cc(OCC(=O)Nc2cccc3ccccc23)cc(C)c1Br 1159818 PMWSNLKXWQHZOZ-UHFFFAOYSA-N 384.273 5.237 0 50 GKAA C[C@@H]1C[C@@H](N(C(=O)c2ccc(C(C)(C)C)cc2)c2ccccc2)c2ccccc2N1 2279374 TVVUJDXOTKHZLJ-KBMIEXCESA-N 398.550 6.576 0 50 GKAA O=C(NCCCCc1ccccc1)c1ccccc1SCc1ccc(F)cc1 4520441 JUVXKBIQPCBEEQ-UHFFFAOYSA-N 393.527 5.871 0 50 GKAA COc1cccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)c1 5612099 TWLXYYSTPFJSLI-FQEVSTJZSA-N 393.464 5.020 0 50 GKAA biogenic O=c1cc(-c2ccccc2)oc2cc(OCc3c(F)cccc3Cl)cc(O)c12 6230908 YTUYDLDLDVQIME-UHFFFAOYSA-N 396.801 5.537 0 50 GKAA biogenic Cc1ccc(CNC(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)cc1 6788213 OPRRTTCQBBZMEN-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA O=C(c1cccs1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12091079 BBRNBFLEKWFDAU-NRFANRHFSA-N 376.456 5.156 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCCC[C@H]1CCc1cccc(O)c1 12586806 SJNYHXZYHUBYLG-IBGZPJMESA-N 382.529 5.404 0 50 GKAA Cc1ccc(C)c(NC(=O)N2CCC[C@H](C(=O)c3cccc(OC(C)C)c3)C2)c1 12707909 REJFAPBRKCGRMN-FQEVSTJZSA-N 394.515 5.217 0 50 GKAA C[C@@]1(c2ccncc2)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(F)cc3)=NN21 17281937 MEEQXGJIRPPVHM-IRLDBZIGSA-N 393.849 5.291 0 50 GKAA ClC(Cl)=C(Nc1nc2ccccc2s1)Nc1nc2ccccc2s1 19799909 DUCDPSQWMIHERN-UHFFFAOYSA-N 393.324 6.034 0 50 GKAA CC(C)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@]12C 253498267 HVYWMOMLDIMFJA-RFHASLCFSA-N 386.664 7.389 0 50 GKAA in-vitro COc1cc2ccccc2cc1C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 990016 AYEWLERBCIOJHJ-UHFFFAOYSA-N 394.430 5.909 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)[C@H]1CC2c3ccccc3C1c1ccccc12 1163480 SAIKMRGMBJIMCK-LVIWNVNYSA-N 393.408 5.941 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1sc2ccccc2c1C 1168479 DAVXMGUSZUUGMM-UHFFFAOYSA-N 398.487 6.579 0 50 GKAA CCOC(=O)c1c(NC(=O)/C=C/c2cccc3ccccc23)sc(C)c1C 1835064 IFRRAXPZYAKGPF-OUKQBFOZSA-N 379.481 5.347 0 50 GKAA CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccccc2)CCCC1 1889413 YDMKLNVDRGIRBS-UHFFFAOYSA-N 378.560 6.567 0 50 GKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1 2134811 MQKSBVWCRNRCSB-UHFFFAOYSA-N 381.328 5.418 0 50 GKAA O=S(=O)(Nc1cc2c3c(oc2c2ccccc12)CCCC3)c1ccccc1 2184788 MCDNKILIPMQVJI-UHFFFAOYSA-N 377.465 5.266 0 50 GKAA O=C(COc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1ccccc1 2552333 OTQOEZHYVLJZAE-UHFFFAOYSA-N 390.822 5.375 0 50 GKAA CC(C)C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1 2851755 RQKLWADSKRWTHW-UHFFFAOYSA-N 389.933 5.086 0 50 GKAA Clc1ccc(OCCCOc2cccc3cccnc23)c(Br)c1 2985924 BNXNBWCCWUEHPO-UHFFFAOYSA-N 392.680 5.499 0 50 GKAA CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12 3950145 CSMVOZKEWSOFER-UHFFFAOYSA-N 378.491 5.106 0 50 GKAA investigational c1ccc(C(CC2SCCCS2)(c2ccccc2)c2ccccc2)cc1 4530436 DHHIYPAYFRGGDB-UHFFFAOYSA-N 376.590 6.607 0 50 GKAA COc1ccc([C@H](C)N(C)CCC(c2ccccc2)c2ccccc2)cc1OC 4728950 DQDBEVIQIOCIFE-FQEVSTJZSA-N 389.539 5.919 0 50 GKAA Cc1c(C(=O)OC2CCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(C(C)(C)C)cc1)C2 4910944 QWNKINHAKGZCKX-QGZVFWFLSA-N 393.527 5.633 0 50 GKAA COc1ccc(COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1 6457711 JNAFBFVWKSKGLK-UHFFFAOYSA-N 380.487 6.204 0 50 GKAA c1ccc2c(c1)oc1ccc([C@@H]3O[C@H]4CCCC[C@H]4c4cc5c(cc43)OCO5)cc12 6668289 HYOKLNPNENTUES-YZKRRQQXSA-N 398.458 6.461 0 50 GKAA COc1ccc2cc(CNCc3ccccc3OC)c(-c3ccsc3)nc2c1 12047439 FBFZTAAJISSLOI-UHFFFAOYSA-N 390.508 5.270 0 50 GKAA CCc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nccn2CC)cc1 12305693 INZGPAASKOCGEL-VWLOTQADSA-N 384.527 5.094 0 50 GKAA Clc1cccc(Cl)c1Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1 17191978 SEVVTEVRVLVAQW-UHFFFAOYSA-N 397.330 7.528 0 50 GKAA CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1ccncc1 20149581 PNGSZPMPNJDNBD-VWLOTQADSA-N 383.495 5.109 0 50 GKAA FC(F)(F)c1cccc(-c2cn[nH]c2[C@@H]2CCCN(Cc3ccoc3)C2)c1 20783168 GDNUZQOSNYFVSX-MRXNPFEDSA-N 375.394 5.068 0 50 GKAA Cc1ccc(C2=NNc3cc(Cl)c(Cl)cc3N2O)c(Br)c1 25760654 INQBDESOVORBAP-UHFFFAOYSA-N 387.064 5.047 0 50 GKAA CCOc1ccccc1N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1 55543466 KKYNSNNOPHEHEL-UHFFFAOYSA-N 388.511 5.200 0 50 GKAA O=C(COc1ccccc1-c1ccnn1-c1ccccc1)c1ccc(Cl)cc1 71785263 XWHWIYFJKLMMRD-UHFFFAOYSA-N 388.854 5.454 0 50 GKAA Cc1ncc(C(=O)Nc2nc(-c3cccc(F)c3)cs2)c(Cl)c1Cl 153850313 YEQCQOUQIDNLIU-UHFFFAOYSA-N 382.247 5.212 0 50 GKAA O=C(CSc1ccc2ccccc2c1)N(CCC(F)(F)F)CC(F)(F)F 225744363 QMEIRDCRIYUPQI-UHFFFAOYSA-N 395.368 5.275 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cc(Cl)cc(Cl)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247377585 INPSTTSVKOBIOZ-IDZPTIGZSA-N 388.294 5.988 0 50 GKAA CC(C)Oc1ccc([C@H](C)NC2CCC(O)(c3cccnc3)CC2)cc1Cl 793553553 NRMQWMKSNVDKGP-XQQGARBVSA-N 388.939 5.003 0 50 GKAA O=C(Nc1ccc(Cl)cc1)N1CCCC[C@@H]1c1cccc(C(F)(F)F)c1 1875305947 NOHJPFLLMRCTRG-QGZVFWFLSA-N 382.813 6.118 0 50 GKAA O=C(Nc1ccccc1)[C@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1 754699 CPNPKFIVTVOEGT-ZEQRLZLVSA-N 396.490 5.572 0 50 GKAA COc1cc(OC)c(NC(=O)c2sc3ccccc3c2Cl)cc1Cl 1055355 BEUSVOATFZBXCY-UHFFFAOYSA-N 382.268 5.478 0 50 GKAA O=C(/C=C/c1ccco1)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1 1145632 IYBZCSGXOWZJLV-BQYQJAHWSA-N 399.233 6.047 0 50 GKAA CO[C@@H](C(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1)c1ccccc1 1174511 ITOVYDZBXIMYKK-OAQYLSRUSA-N 388.492 5.598 0 50 GKAA C[C@@H]1CCc2c(sc3ncnc(S[C@H](C)C(=O)OC4CCCCC4)c23)C1 1778547 BAYPLAAPJSSORH-CHWSQXEVSA-N 390.574 5.173 0 50 GKAA CCC(=O)Oc1ccc([C@@H](CC)[C@H](CC)c2ccc(OC(=O)CC)cc2)cc1 2169521 HZLYMVNJKHJFRO-FGZHOGPDSA-N 382.500 6.005 0 50 GKAA biogenic Brc1ccc(-c2nc(NCc3ccccc3)c3ccccc3n2)cc1 2452321 NUDDCPCLQBLAFA-UHFFFAOYSA-N 390.284 5.671 0 50 GKAA O=C(Nc1ccccc1F)c1cc(-c2ccccc2Cl)nc2ccccc12 2738557 GBTASVXPSPXNHL-UHFFFAOYSA-N 376.818 5.947 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO 4654969 RCRCTBLIHCHWDZ-DOFZRALJSA-N 378.553 5.029 0 50 GKAA endogenous,in-man O=C(c1ccco1)N1N=C2/C(=C/c3ccccc3)CCC[C@H]2[C@@H]1c1ccccc1 5042934 TYNBZYIPYMNZDL-JSQQYZCHSA-N 382.463 5.716 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCCC[C@H]2C)sc2c1CCCCCC2 5979966 LFPUQKJUSAWUSP-CQSZACIVSA-N 394.606 5.155 0 50 GKAA CC(C)CCC[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 43758308 PESKGJQREUXSRR-DQRMMFKPSA-N 386.664 7.677 0 50 GKAA C[C@@H](Nc1ccc2c(c1)CC(=O)N2)c1ncc(-c2ccc(Cl)cc2Cl)o1 152836458 LFVSHSFYCCFCFF-SNVBAGLBSA-N 388.254 5.316 0 50 GKAA Cc1cnc([C@H](C)NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)s1 427060749 IDUILGRCNMCLGF-ZDUSSCGKSA-N 390.430 5.628 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CCC2=C3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 1501008973 DJNCIOAUQVURTQ-VACKPZRQSA-N 384.648 7.453 0 50 GKAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1)Nc1cc(Cl)cc(Cl)c1 640663 DXRFSGCSFCQRCI-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA Cc1ccc(NC(=O)/C=C/c2cccs2)c(NC(=O)/C=C/c2cccs2)c1 656444 YVLYHNUZNCXUAB-AMMQDNIMSA-N 394.521 5.422 0 50 GKAA CCN(CC)c1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1 759588 KOFAFVNKDXUFHL-UHFFFAOYSA-N 377.517 5.356 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1cccc(Br)c1 832885 MJNYUTKENWWJIL-UHFFFAOYSA-N 392.256 5.245 0 50 GKAA O=C(NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc2ccccc2o1 1065430 JNFWXELAFXFWRH-UHFFFAOYSA-N 384.460 5.640 0 50 GKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 1850376 RLLPVAHGXHCWKJ-HKUYNNGSSA-N 391.294 6.113 0 50 GKAA biogenic,fda Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)Nc1cccc2ccccc12 2764637 GWYNRGSAPQDTEU-UHFFFAOYSA-N 388.446 5.485 0 50 GKAA Cc1cccc(-c2nnc(SCc3ccc(F)cc3)n2-c2ccccc2)c1 2854918 UCVUWMSLLSKDQO-UHFFFAOYSA-N 375.472 5.674 0 50 GKAA CCOc1ccc(NC[C@@H](O)CN2c3ccccc3Sc3ccccc32)cc1 2979974 IOTQCHCYDGUCGP-GOSISDBHSA-N 392.524 5.161 0 50 GKAA c1ccc(CCN2CCC(N(CCc3ccccc3)Cc3ccccc3)CC2)cc1 4022917 YMKUIZVLGJSNOS-UHFFFAOYSA-N 398.594 5.438 0 50 GKAA COc1ccccc1-c1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1 8769682 WMLNLMNTIPDHAD-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA CCSc1nnc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)s1 668631 DJEBZDAHWUNMNF-UHFFFAOYSA-N 398.538 5.179 0 50 GKAA CC[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 683739 QKDHUDWRGGWWED-INIZCTEOSA-N 384.892 5.025 0 50 GKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 851335 ZBYBTAOQJQRRNB-PELKAZGASA-N 386.628 5.889 0 50 GKAA Cc1ccc(Sc2nc(S(=O)(=O)c3ccc(C)cc3)c(Cl)s2)cc1 1117614 PSCGELGPPPBORV-UHFFFAOYSA-N 395.958 5.397 0 50 GKAA O=C1N/C(=C\c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)N1c1ccccc1 1163007 LBSNJUNCEYLEOB-WJDWOHSUSA-N 399.233 5.351 0 50 GKAA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1csc2ccccc12 2767702 BZEJCIKKIOOOOW-UHFFFAOYSA-N 389.320 6.191 0 50 GKAA CC1=C(C)C[C@@H](C(=O)Nc2nc(-c3ccc(C)cc3C)c(C)s2)[C@H](C(=O)O)C1 4651948 IAJMHXAPLGFHOT-QZTJIDSGSA-N 398.528 5.121 0 50 GKAA COc1ccc(Nc2ccc(NC(=S)Nc3cccc(Cl)c3C)cc2)cc1 4702289 AVYJDQFQVJOIRX-UHFFFAOYSA-N 397.931 6.210 0 50 GKAA Cc1ccc(-n2nc3cc(C)c(NC(=O)c4oc5ccccc5c4C)cc3n2)cc1 5094128 NXQZHWOBMRJVRS-UHFFFAOYSA-N 396.450 5.344 0 50 GKAA Cc1ccc2cccc(OCCOCCOc3ccccc3-c3ccccc3)c2n1 8657051 YZZLGTUGMSMBRF-UHFFFAOYSA-N 399.490 5.685 0 50 GKAA c1cc(-c2nc3cc4c(cc3cc2CNCC2CCCCC2)OCO4)cs1 12098628 LHWYRJGXCWBCDR-UHFFFAOYSA-N 380.513 5.362 0 50 GKAA CCc1nc(C)c(CN2CC[C@@H](c3ccc(F)cc3F)Sc3ccccc32)[nH]1 12242561 DKTGBNIRNPLHBL-FQEVSTJZSA-N 399.510 5.802 0 50 GKAA Clc1ccc(CNc2nc3ccccc3n2CCOc2ccccc2)cc1 22215763 YBXKGWAJKFLLGF-UHFFFAOYSA-N 377.875 5.381 0 50 GKAA CCOC(=O)CSC1=Nc2ccc(Cl)cc2[C@H](c2ccccc2)S1 71770331 ZLBCBZBBVKYJLL-KRWDZBQOSA-N 377.918 5.460 0 50 GKAA COCc1cccc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)ccn2)c1 1875316789 GUQKRHZCUGMQGM-UHFFFAOYSA-N 386.373 5.166 0 50 GKAA O=C(C1C[C@@H]2CCC[C@H]2C1)N1Cc2cc(Cl)ccc2C[C@H]1c1ccccc1 2325817743 RXZJRVWGWDDLDM-BSRJHKFKSA-N 379.931 5.792 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccc(OC)cc3)nc3ccccc23)cc1 677355 BUSHRBIGTDWFQV-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA CCOc1ccc(-c2nnc(Nc3ccc(NC(C)=O)cc3)c3ccccc23)cc1 1130078 IICFKJWNLXEJLH-UHFFFAOYSA-N 398.466 5.398 0 50 GKAA CCc1cc2c(=O)c(Oc3ccccc3F)c(C(F)(F)F)oc2cc1OC 1145125 LARPOWPFBZQNEZ-UHFFFAOYSA-N 382.309 5.314 0 50 GKAA Cc1ccc(OCc2nnc(NC(=O)Nc3ccc(Cl)cc3)s2)c(C)c1 1213645 UCBIYRUSSOFPDE-UHFFFAOYSA-N 388.880 5.031 0 50 GKAA Cc1cc(C)c2oc(-c3ccc(NC(=O)c4cccc(Cl)c4)cc3)nc2c1 1414001 HFGQHWHXXILAFX-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA CCCCCC[C@H]1C[C@@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 4190329 LELSJHVJXZQDIX-XOBRGWDASA-N 392.952 6.289 0 50 GKAA Cc1cccc(OCC(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)c1 6747486 WIHBLYJAZXXACI-UHFFFAOYSA-N 391.511 5.493 0 50 GKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCc4ccccc4)c3C)C2)cc1 6819394 RFHUFBQYMPQSNH-HXUWFJFHSA-N 387.479 5.155 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1 20615401 AYZSWTIALZCALO-UHFFFAOYSA-N 375.422 6.211 0 50 GKAA CC1(C)C[C@H](c2ccccc2)N(C(=O)Nc2ncc(C3CCOCC3)s2)C1 333398479 NKSVUVCDHFBTSQ-QGZVFWFLSA-N 385.533 5.042 0 50 GKAA O=C(NC1CCCCCC1)[C@@H](Sc1ccc2ccccc2n1)c1ccccc1 334163583 XSXHCZZAHJADFZ-QHCPKHFHSA-N 390.552 5.907 0 50 GKAA Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1 1772572722 VPVLPCIBKVWFDT-UHFFFAOYSA-N 384.483 5.124 0 50 GKAA O=C(c1ccccc1)n1c(-c2ccc(Br)cc2)nc2ccccc21 2134791418 ILUPRUJALLSVFU-UHFFFAOYSA-N 377.241 5.154 0 50 GKAA O=C(NC1CCCCC1)c1ccc(COc2ccccc2Br)cc1 648433 ITBCCBHEVNHDLO-UHFFFAOYSA-N 388.305 5.091 0 50 GKAA Cc1ccc(C)c(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)c1 1068334 BRJYOAQIQPWQMY-UHFFFAOYSA-N 396.446 5.500 0 50 GKAA O=C(Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2)c1cccs1 1104432 NZFWNQLRQGLNHQ-UHFFFAOYSA-N 396.537 5.583 0 50 GKAA Cc1nn(-c2c(Cl)cc(Cl)cc2Cl)c(C)c1Oc1ccccc1O 1192096 WGXFETUUETVXAD-UHFFFAOYSA-N 383.662 5.947 0 50 GKAA CC(C)(C)C(=O)CSc1nnc(SCc2cccc3ccccc23)s1 1827051 ASXIJKNRALZDRN-UHFFFAOYSA-N 388.583 5.691 0 50 GKAA CCCCCCc1cc2c3c(c(=O)oc2cc1O[C@H](C)c1ccccc1)CCC3 2353820 BGYDNIDLOCRRKD-GOSISDBHSA-N 390.523 6.545 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cc(Cl)cc(Cl)c1 2570218 DGPJOCWOLICRDG-UHFFFAOYSA-N 393.097 6.098 0 50 GKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1Cl 2979721 RPUQVJOHJUWEFC-UHFFFAOYSA-N 392.669 6.691 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)c(C)c2)cc1 2989866 TUBZBYGYBBIHCW-UHFFFAOYSA-N 388.467 5.288 0 50 GKAA Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3ccccc3C)c3c(C)cccc32)cc1 2992425 WKQCNSAZNDTQPH-YKSBVNFPSA-N 384.523 6.204 0 50 GKAA Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(Cl)cc2Cl)c1Cl 3135093 HLYVGABZJVXOSC-UHFFFAOYSA-N 395.673 5.404 0 50 GKAA CCCCN(CCCC)C(=O)c1ccc(C(=O)N(CCCC)CCCC)cc1 4591357 HXPYLBGGQHBDKJ-UHFFFAOYSA-N 388.596 5.771 0 50 GKAA CSc1ccc2cc(CN[C@H]3CCOC(C)(C)C3)c(OCC(C)C)nc2c1 12243309 KSGVVGXVQRNQNU-SFHVURJKSA-N 388.577 5.039 0 50 GKAA CCCc1ccc([C@@H](C)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13320529 XPLXMAYDLWJOCU-GFCCVEGCSA-N 384.829 6.194 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 13324962 FTXKQCOSCSNKAZ-OAHLLOKOSA-N 391.968 5.265 0 50 GKAA Oc1ccccc1-c1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1 17139121 VOWFXPLWGSIPCJ-UHFFFAOYSA-N 381.357 5.765 0 50 GKAA Fc1ccc(-c2cn[nH]c2[C@H]2CCCN(Cc3cccc(F)c3F)C2)c(F)c1 20997127 ZQAXWPGQNXKPDE-AWEZNQCLSA-N 389.396 5.013 0 50 GKAA Cc1cc(C)c2[nH]c(C(=O)N(C)Cc3nc(-c4ccccc4)cs3)c(C)c2c1 91644182 NZACHOBRMNGEKA-UHFFFAOYSA-N 389.524 5.489 0 50 GKAA Clc1ccc(-c2cs/c(=N\Cc3cccnc3)n2-c2ccccc2)cc1 102317777 JVVXFKGZTAZZND-FLFQWRMESA-N 377.900 5.355 0 50 GKAA O=C(Cc1ccccc1Cl)N1CCCC[C@@H]1c1nc(-c2ccccc2)c[nH]1 170605871 GTSQYZIOUMOCPX-HXUWFJFHSA-N 379.891 5.026 0 50 GKAA CC(C)n1c(O)nc2ccc(C(=O)N(C)[C@@H](C)c3cccc4ccccc34)cc21 1875330155 QGMAIRIGRSQWGX-INIZCTEOSA-N 387.483 5.309 0 50 GKAA O=C(NCc1cc2cc(Cl)ccc2[nH]1)/C(=C\c1ccccc1)c1ccccc1 653330 CJTYJXASHONKTH-XKZIYDEJSA-N 386.882 5.678 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1nnc(C2CCCCC2)s1 987060 WDTKEKPFVVOBIB-UHFFFAOYSA-N 391.540 5.747 0 50 GKAA CC(=O)N(C)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 1181633 YOLDJMVPGQGDDZ-QFIPXVFZSA-N 390.508 5.141 0 50 GKAA Cc1cc(C)c(S(=O)(=O)Nc2c(Cl)cc(Cl)c3cccnc23)c(C)c1 1233335 WEEAMFWSTMJEPV-UHFFFAOYSA-N 395.311 5.268 0 50 GKAA Clc1ccc(CSc2nnc(SCc3cccc(Cl)c3)s2)cc1 1770018 PFEWMPGIFSXUPM-UHFFFAOYSA-N 399.393 6.430 0 50 GKAA Clc1ccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1 2495086 NDCHOZNNVSQVJC-UHFFFAOYSA-N 378.884 6.999 0 50 GKAA CC(C)N1C(=O)S/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C1=O 4472223 JGRYIUHFGZKTKE-NTEUORMPSA-N 379.890 5.529 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1c(Cl)cccc1Cl 4857530 ORAMOMMSCMKGID-VAWYXSNFSA-N 394.261 5.258 0 50 GKAA O=[S@@](c1ccc2ccccc2c1)N(Cc1ccc(F)cc1)Cc1ccco1 4954612 YECYMJTTXAIBIY-HHHXNRCGSA-N 379.456 5.297 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCCC2)cc1OC 5670889 JQUKMDJZTONGFY-SFHVURJKSA-N 398.890 5.171 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN1CCCC[C@H]1c1nccs1 12592068 XMGWCIWWQYEQJB-NRFANRHFSA-N 389.524 5.987 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 20603566 UDBAWHNMKIXBDY-GFCCVEGCSA-N 389.471 5.647 0 50 GKAA CCc1cc([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2Cc2ccc(Cl)cc2)ccc1O 20607619 INNVAFCCUUWNAL-GMKZXUHWSA-N 399.962 5.476 0 50 GKAA Clc1ccc(C2=N[C@H](c3ccc(Cl)cc3)N3[C@@H]2[C@H]3c2ccccc2)cc1 25586342 JHQYJDJZYHYJDQ-NWSVULJOSA-N 379.290 5.920 0 50 GKAA c1ccc(-c2csc(N3N=C(c4cccs4)C[C@@H]3c3ccncc3)n2)cc1 28707495 PPKPILYWRLEESI-LJQANCHMSA-N 388.521 5.622 0 50 GKAA COc1cc(NC(=O)N2CCCCC[C@H]2c2cccc(C)c2)cc(OC)c1OC 64984839 IXXPBVMVZGSRQO-IBGZPJMESA-N 398.503 5.170 0 50 GKAA CC(C)c1ncc(CN2CCC[C@H](CCc3cccc(C(F)(F)F)c3)C2)cn1 71614118 MXYBYEURVNATAU-GOSISDBHSA-N 391.481 5.464 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccnc(F)c1 169747733 YGKPEWRENKJYRP-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA CO[C@@](C(=O)O[C@@H]1C(C)=CC[C@H]2C[C@H]1C2(C)C)(c1ccccc1)C(F)(F)F 253592377 ULOPZIMUBRORNQ-TVKQPGBESA-N 382.422 5.015 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257355348 AHWOEMBXZXGDBQ-ZNQRFCFSSA-N 396.659 7.619 0 50 GKAA CC(C)(C)c1ccc(O)c(NC(=O)COC(c2ccccc2)c2ccccc2)c1 1875256238 FGAYSEMEADYMGC-UHFFFAOYSA-N 389.495 5.434 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2ccccc2)no1 2325852831 VDADWGUPLLCYRB-UHFFFAOYSA-N 383.403 5.527 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1cccc(Cl)c1Cl 2325871572 QNZIJZAMEPWLJN-IBGZPJMESA-N 385.294 5.448 0 50 GKAA CCOc1ccc([C@@H]2C[C@@H](c3ccc(-c4ccccc4)cc3)n3ncnc3N2)cc1 638073 UAJPVZXUSIODHE-ZEQRLZLVSA-N 396.494 5.490 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Cl)cccc1Cl 1042282 RGIGZTSDGTYXTH-QMMMGPOBSA-N 379.070 5.706 0 50 GKAA Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)c2ccccc2C)cc1 1072653 UHEBHGPLIHQCCY-UHFFFAOYSA-N 385.916 5.352 0 50 GKAA COc1cccc(NC(=S)Nc2cc(Cl)ccc2Oc2ccccc2)c1 1112069 APQMSJXNPAOPIN-UHFFFAOYSA-N 384.888 5.950 0 50 GKAA CCc1ccc2oc(-c3cc(NC(=O)c4ccc(F)cc4)ccc3O)nc2c1 1207991 UOROYWRDMPMHOH-UHFFFAOYSA-N 376.387 5.154 0 50 GKAA Cc1cc(OCc2ccc(Cl)cc2)c2c(-c3ccccc3)cc(=O)oc2c1 1797547 FSXZZLCRVFRXPL-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA CCCCc1ccc(-n2sc3c(c2=S)-c2cc(C)ccc2NC3(C)C)cc1 2070244 ZMISZTIEIKOXBK-UHFFFAOYSA-N 394.609 7.247 0 50 GKAA Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=S)NC1CCCC1 2853079 AYYVQDRLKVXNLL-UHFFFAOYSA-N 397.375 5.084 0 50 GKAA COP(=O)(OC)[C@@H](Nc1cc(Cl)cc(Cl)c1)c1cccc(O)c1 2870250 IIQCHFQALZADQE-OAHLLOKOSA-N 376.176 5.296 0 50 GKAA O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(Cl)c(Cl)c1 2999941 DWXVOOOMRAVHOT-UHFFFAOYSA-N 378.255 5.677 0 50 GKAA CCCCCC[C@H]1C[C@](C)(c2csc(Nc3ccccc3Cl)n2)OC1=O 4190332 LELSJHVJXZQDIX-VBKZILBWSA-N 392.952 6.289 0 50 GKAA O=C([C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1)N1CCCCCC1 4745264 RPXBDMVRKRLROV-JOCHJYFZSA-N 392.543 5.094 0 50 GKAA O=C(c1ccccc1)c1nc2scc(-c3ccc(F)cc3)n2c1-c1ccccc1 5297764 IYJCVAGNDXESOJ-UHFFFAOYSA-N 398.462 6.100 0 50 GKAA Cc1ccc(C2=[N+]3CCCCCN3[C@](O)(c3ccc(-c4ccccc4)cc3)C2)cc1 5682767 GDCDHXXPYJHSFM-HHHXNRCGSA-N 397.542 5.114 0 50 GKAA COc1ccc(NC(=O)CC[C@H]2CCCN(C/C=C/c3ccccc3)C2)c(C)c1 12709196 GWQDCZANXKIOBJ-MOVYNIQHSA-N 392.543 5.148 0 50 GKAA CCOC(=O)Cn1nc(C)c2c(C(F)F)cc(-c3cccc4ccccc34)nc21 20615201 ZEVZHSHGSBNORH-UHFFFAOYSA-N 395.409 5.061 0 50 GKAA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2OC(=O)CCC1CCCC1 242687667 UOACKFBJUYNSLK-HIILVWPSSA-N 396.571 6.131 0 50 GKAA Cn1c(-c2ccccc2)c([C@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334163301 NWVBWXRFHHSTLG-HSZRJFAPSA-N 380.491 5.709 0 50 GKAA CCOc1ccc(-c2csc3ncn(CCCc4ccccc4)c(=O)c23)cc1 958887 UNPDYFRJUXPCJT-UHFFFAOYSA-N 390.508 5.157 0 50 GKAA CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc(-c3ccccc3)cc2)c1 1141260 RTXFZOWWQAUWSH-UHFFFAOYSA-N 378.859 5.608 0 50 GKAA CC(C)Oc1ccc([C@@H](CC(=O)Nc2nccs2)Cc2ccccc2)cc1 2236250 OMTIYJSOUQVELR-LJQANCHMSA-N 380.513 5.285 0 50 GKAA Cc1ccc(-c2csc3nc(-c4ccc(-c5ccccc5)cc4)oc(=O)c23)cc1 2294399 XLOQJMMJGGVYQB-UHFFFAOYSA-N 395.483 6.559 0 50 GKAA COc1cccc(/C=C/C(=O)Nc2ccc(Oc3ccccc3)cc2)c1Cl 4542762 AYEDMODDRHFWFU-XNTDXEJSSA-N 379.843 5.793 0 50 GKAA CCN(Cc1ccccc1)Cc1nc(C(c2ccccc2)c2ccccc2)no1 12315947 VPBFQUDRLOVQIC-UHFFFAOYSA-N 383.495 5.272 0 50 GKAA Cn1ncc2c(C(=O)NC3CCCCCCCCCCC3)cc(C3CC3)nc21 20606967 NNVUSSXYAYWBOH-UHFFFAOYSA-N 382.552 5.249 0 50 GKAA O=C(c1cc(-c2cccs2)on1)N1CCC(c2nc3ccccc3s2)CC1 32622509 CISJUHNFIBSZLR-UHFFFAOYSA-N 395.509 5.033 0 50 GKAA CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118915874 WDZHDVCCYZLFGX-WQCLFZALSA-N 388.548 5.203 0 50 GKAA Cc1cc(O)ccc1NC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C 170636322 YGIVJMGTSIYSQE-UHFFFAOYSA-N 392.402 5.404 0 50 GKAA CSc1cccc(CN(C)C(=O)c2cccc(-c3cn[nH]c3C(C)C)c2)c1 299777421 MXYQOZLLQQKSEY-UHFFFAOYSA-N 379.529 5.194 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)c2ccccc12)N1CC2(C1)CC2(F)F 888100374 FMJTUXQBBTXVBU-UHFFFAOYSA-N 394.421 5.292 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1c(F)cccc1F 1139345 OONXDYPWXXXOSV-UHFFFAOYSA-N 385.222 5.647 0 50 GKAA Cc1ccc(-c2noc(COc3ccc(Cl)cc3Br)n2)cc1 1212086 PGXVJHFPNWDZTI-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCCCC2)n1 2314872 IQPDFYWMXXJBQJ-UHFFFAOYSA-N 391.968 5.220 0 50 GKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1ccccc1 2844389 XVLVZLPVUCMXJF-UHFFFAOYSA-N 386.451 5.879 0 50 GKAA CCOc1ccccc1OCCCCOc1ccc(C)cc1Br 2984123 QNPXQBQUJDPTPU-UHFFFAOYSA-N 379.294 5.394 0 50 GKAA O=C(c1cn(CCOc2ccc(Cl)cc2)c2ccccc12)C1CCCCC1 3655928 YWDUKJCXOWKMPT-UHFFFAOYSA-N 381.903 6.137 0 50 GKAA C[C@H]1CC2=C(NC(=S)N[C@@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1 4497936 PADDBNBWCSSZHO-IUPYPOTJSA-N 382.479 5.251 0 50 GKAA FC(F)(F)c1cccc(N2CCN(C3CCC(c4ccccc4)CC3)CC2)c1 4981168 KYNCNXSGBDVDKN-UHFFFAOYSA-N 388.477 5.554 0 50 GKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)cc1 12617481 BDLCHTBVAQIDHY-NQIIRXRSSA-N 380.900 5.952 0 50 GKAA FC(F)(F)COc1ccc(Br)cc1C12CC3CC(CC(C3)C1)C2 16159469 VVQQXCFHILHKTG-UHFFFAOYSA-N 389.255 5.858 0 50 GKAA Cc1nn(Cc2ccc(Cl)cc2)c2nc(-c3ccco3)cc(C(F)(F)F)c12 20615592 KFOBFGYSROUKSV-UHFFFAOYSA-N 391.780 5.720 0 50 GKAA Brc1ccc([C@@H](SCCN2CCCC2)c2ccccc2)cc1 96026417 NWCVMDHJOUQBLY-IBGZPJMESA-N 376.363 5.368 0 50 GKAA CCCC[Sn](CCCC)(CCCC)CC(=O)OCC 195835156 FZSMFBPOVGYFEA-UHFFFAOYSA-N 377.157 5.399 0 50 GKAA Cc1ccc(NC(=O)c2csc(C3CCCCC3)c2)c(Br)c1 2325839740 CSLKPEUYXRZMFY-UHFFFAOYSA-N 378.335 6.119 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cc2ccccc2o1 1175942 OUSWAVQIALZZPU-UHFFFAOYSA-N 399.686 5.520 0 50 GKAA CCC[C@H]1CCc2c(sc(NC(=O)Nc3cccc(Cl)c3)c2C(N)=O)C1 1200577 HBDQZQUPBUVEGG-NSHDSACASA-N 391.924 5.049 0 50 GKAA Fc1ccc(COc2ccc(-c3cnc(Nc4ccc(F)cc4)s3)cc2)cc1 2570702 QPPYSQHTZQGMIH-UHFFFAOYSA-N 394.446 6.411 0 50 GKAA Cc1ccccc1COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2811888 FYJSWNXDKFLAGX-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA COc1cc(C)ccc1OCCOCCOc1c(Cl)cc(C)cc1Cl 2987026 VEJUKLSMNNCWEK-UHFFFAOYSA-N 385.287 5.093 0 50 GKAA CCc1ccc([C@@H](C)NC(=O)c2ccccc2SCc2ccc(F)cc2)cc1 2999916 BOVLRXJWOVYTON-QGZVFWFLSA-N 393.527 6.171 0 50 GKAA CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCC)cc2)cc1 4775436 YJKHKWZTQFMCKD-UHFFFAOYSA-N 396.535 5.121 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1 5177251 BFGQLLASWSAPRQ-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA C/C(=C\c1ccccc1)CN1CCOc2c(O)cc(-c3cccs3)cc2C1 14989487 BQQRWJGPXPZMPR-SFQUDFHCSA-N 377.509 5.419 0 50 GKAA CCC[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(OC)c(OC)c3)=NN12 19879715 IDZWPEFKFRCPQU-UTKZUKDTSA-N 386.879 5.027 0 50 GKAA C[C@@H](Nc1ccc(NC(=O)c2snnc2C(C)(C)C)cc1)c1ccccc1 170607948 FGBWARFNLJHKCO-CQSZACIVSA-N 380.517 5.261 0 50 GKAA O=C(Nc1nnc(Cc2ccccc2)s1)c1sc2ccccc2c1Cl 804728 WNNWHHPTJLCNQT-UHFFFAOYSA-N 385.901 5.249 0 50 GKAA Cc1c(CCNC(=S)Nc2ccccc2)c2ccccc2n1Cc1ccccc1 867640 XRGUNBSYHNYHBQ-UHFFFAOYSA-N 399.563 5.527 0 50 GKAA O=C(COc1cc(Cl)ccc1Cl)Nc1nc(-c2ccccc2)cs1 942412 LTRSCSRMNBFZNM-UHFFFAOYSA-N 379.268 5.134 0 50 GKAA O=P(Oc1ccccc1)(Oc1ccccc1)N1CCN(c2ccccc2)CC1 1840512 GMNAYUIHIHJRTH-UHFFFAOYSA-N 394.411 5.075 0 50 GKAA O=C(Nc1ccc(-c2cc3ccccc3oc2=O)cc1)c1cccc2ccccc12 2055685 QIWOSWXNNYOFGW-UHFFFAOYSA-N 391.426 5.866 0 50 GKAA CCCOc1ccccc1NC(=O)c1c(-c2c(F)cccc2Cl)noc1C 2071986 NBDHORVYSNPDCQ-UHFFFAOYSA-N 388.826 5.484 0 50 GKAA Nc1c(C(=O)c2ccc(Cl)cc2Cl)sc2nc(-c3ccccc3)ccc12 2505822 ZCROJCWCJFDHFD-UHFFFAOYSA-N 399.302 6.083 0 50 GKAA CC(C)OC(=O)c1ccc(NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)cc1 2755021 JWLQHAKQMYFNPN-INIZCTEOSA-N 399.556 5.717 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)[C@@H](Sc1ccccc1)c1ccccc1 2774021 WQSHLRPXMSSDIC-IBGZPJMESA-N 388.319 6.466 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1cccc(Cl)c1 2979727 CDCROOFTSXKGIN-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Cl)c1 2987266 APUKYKPMBYZSOP-IERDGZPVSA-N 391.902 6.324 0 50 GKAA CC[C@](C)(c1ccccc1)[C@@H](OC(=O)c1cccc(C(=O)O)c1)c1ccccc1 3136888 KUZKJQKIQSRWRK-WIOPSUGQSA-N 388.463 5.651 0 50 GKAA O=C(NC1CCCCC1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 5073041 INUADVSRRVLGHS-UHFFFAOYSA-N 390.571 5.204 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)N3CCCCCC3)cc(-c3ccccc3)nc12 6527092 HWGKZNSWLHLXEZ-UHFFFAOYSA-N 378.903 5.880 0 50 GKAA CC1=Nc2cccc(C(=O)N3CCC(Oc4ccc(Cl)cc4)CC3)c2C1(C)C 2325822575 CECKNOPCDZLJNU-UHFFFAOYSA-N 396.918 5.407 0 50 GKAA Cc1nc(Sc2ccc3c(c2)OCCO3)c2cc(-c3ccccc3)sc2n1 952986 JVQNSAKEHHBXIQ-UHFFFAOYSA-N 392.505 5.589 0 50 GKAA Cc1cc(C)c(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1C 1074777 VOMVKPVJBZOJTC-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA CCc1ccc(-c2cc(C(=O)N3C[C@@H](C)O[C@H](C)C3)c3cc(C)ccc3n2)cc1 1459187 DDKPNPQXUYRBJK-QZTJIDSGSA-N 388.511 5.022 0 50 GKAA CCOc1cccc2c1NC(C)(C)c1sn(-c3ccc(C)c(C)c3)c(=S)c1-2 1814933 MYONWOCQNAGYFL-UHFFFAOYSA-N 396.581 6.611 0 50 GKAA Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)cc1C 2081810 JXZPQQWKXCPYDQ-LJQANCHMSA-N 380.491 6.010 0 50 GKAA O=C(Nc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1)c1ccccc1 2734534 XPGHTJPQBNZJOD-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1cccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4s3)c2)c1 2811458 RZOBEYWSGDZOHG-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA Cc1ccc2[nH]c(SCC(=O)Nc3ccc(/C=C/c4ccccc4)cc3)nc2c1 2939662 JONKCNFAKIXDJJ-CMDGGOBGSA-N 399.519 5.773 0 50 GKAA O=C(Nc1cccc(C(=O)c2ccccc2)c1)c1ccc(-c2ccccc2)cc1 2992818 NKWSBOJOXLMIID-UHFFFAOYSA-N 377.443 5.837 0 50 GKAA COc1ccccc1[C@H](CCN[C@@H](C)c1ccccc1)[C@@H]1CCOC(C)(C)C1 4120543 LEYZFLIHBYLOSI-KSEOMHKRSA-N 381.560 5.725 0 50 GKAA biogenic O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1c(F)c(F)c(F)c(F)c1F 4652596 FGSJAEMCURZRSL-UHFFFAOYSA-N 390.522 5.595 0 50 GKAA CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(OCCN2CCCC2)cc1 4887782 GZJPIRRWLBXFSZ-DQEYMECFSA-N 381.560 5.857 0 50 GKAA CCCCc1nc2cc(C(=O)N[C@@H](c3ccncc3)c3ccccc3C)ccc2o1 12434940 QSKFJPIXGLUITN-DEOSSOPVSA-N 399.494 5.393 0 50 GKAA Cc1ccc(C(=O)[C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(C)cc4)=NN23)cc1 13151811 POAOKVLBUMZPNR-RDGATRHJSA-N 382.463 5.056 0 50 GKAA aggregator c1csc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN23)c1 100727355 RNLUYTDUBMGOTP-QPPBQGQZSA-N 382.488 6.144 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45C[C@@H](CC[C@]4(C)[C@@H]3CC[C@@]12C)O5 257349457 OGFCLNUXHJXAOM-ZDSZTMLKSA-N 386.664 7.629 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)cc1Cl 1875303461 ZIYANYZEXPKHGF-UHFFFAOYSA-N 389.883 5.547 0 50 GKAA O=C(c1ccoc1C(F)(F)F)N(Cc1ccc(Cl)cc1)c1ccccc1 1875347937 ZBUHKUXPDJNLLH-UHFFFAOYSA-N 379.765 5.799 0 50 GKAA CCc1nnc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)s1 994993 AYOBOBYAVONSTL-UHFFFAOYSA-N 394.887 5.221 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@@H]1C[C@@H]1c1ccccc1 996413 WOCRMJOCFLQUSI-HZPDHXFCSA-N 399.313 5.315 0 50 GKAA CC[C@@H](C(=O)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1)c1ccccc1 1121716 CCAZSASALFRQEB-OAQYLSRUSA-N 383.451 5.536 0 50 GKAA COc1cc(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)c(OC)cc1Cl 1124739 XFIUBNLISRZJLQ-ZDUSSCGKSA-N 391.895 5.061 0 50 GKAA CN(C)c1ccccc1[C@@H](c1ccc(Cl)cc1)[C@@]1(C)OC(=O)c2ccccc21 2166134 LBAQYUWVKQQMEZ-VWNXMTODSA-N 391.898 5.624 0 50 GKAA C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccccc1-c1ccccc1 2849707 ZVLDPALHLVAIEI-HNNXBMFYSA-N 396.284 5.522 0 50 GKAA Cc1oc(-c2ccc(F)cc2)cc1-c1nn2c(Cc3ccccc3)nnc2s1 2861149 CLHBKTJNSCXDBH-UHFFFAOYSA-N 390.443 5.151 0 50 GKAA O=C(NC(=S)Nc1cccc2c(O)cccc12)c1ccc(-c2ccccc2)cc1 2886587 UHYSRTRNHRDMOQ-UHFFFAOYSA-N 398.487 5.339 0 50 GKAA Fc1ccc(-n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)cc1 4322966 RMQKVHRCKBYPMZ-UHFFFAOYSA-N 397.413 5.491 0 50 GKAA aggregator COc1cc(C)ccc1OCCCOc1ccc(Cl)cc1Br 4702000 NENTZXKBGKOAIP-UHFFFAOYSA-N 385.685 5.267 0 50 GKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(F)cc1 17078103 ZEKLZYPRUSDDMT-UHFFFAOYSA-N 382.485 5.169 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc(-c3ccc(Cl)cc3)on2)no1 33269787 KMJWZJJLJMVXPY-KRWDZBQOSA-N 385.851 5.084 0 50 GKAA Cc1ccc2cc(C3(O)CCN(Cc4c(F)ccc(C)c4Cl)CC3)ccc2n1 67713402 LRBDSWHACODMGA-UHFFFAOYSA-N 398.909 5.128 0 50 GKAA Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1 72190302 MOCNGNGLTRMQQH-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro CCCCCn1c2ccccc2c2cc(C(=O)c3cccc4ccccc34)ccc21 97758838 FJMMDJDPNLZYLA-UHFFFAOYSA-N 391.514 7.369 0 50 GKAA in-vitro CC(C)CCC[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 257357656 PESKGJQREUXSRR-QVVJGMRVSA-N 386.664 7.677 0 50 GKAA O=C(Nc1nnc(-c2cc(Cl)cc(Cl)c2)s1)c1cccc(Cl)c1 1875303508 BKBAKXONBFDKFX-UHFFFAOYSA-N 384.675 5.418 0 50 GKAA O=C([C@H]1CCC[C@@H]1Cc1ccccc1)N1CC2(CCCC2)c2cccc(F)c21 2325817662 JVARIOSSXAUKFR-UXHICEINSA-N 377.503 5.643 0 50 GKAA Cc1cccc(Cc2cnc(NC(=O)c3sc4ccccc4c3Cl)s2)c1 625305 HIKYEPDYGGBYOU-UHFFFAOYSA-N 398.940 6.163 0 50 GKAA CSc1ccc(NC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 641457 CMHDGMOLQXIASB-UHFFFAOYSA-N 396.899 5.937 0 50 GKAA CC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccccc2)c2ccccc21 825994 JTPBHSOTKJMPKR-MHECFPHRSA-N 384.479 5.220 0 50 GKAA CC[C@]1(C)Cc2c(sc3nc(SC)nc(NC4CCCCC4)c23)CO1 1051063 SHBRGKWPRHHTBA-LJQANCHMSA-N 377.579 5.399 0 50 GKAA CCOc1ccc2nc(SCC(=O)Nc3cccc(Cl)c3C)sc2c1 1230611 UCPDCEGVNDQJHZ-UHFFFAOYSA-N 392.933 5.388 0 50 GKAA COc1ccc2oc(-c3cccc(NC(=O)c4ccc(C)c(Cl)c4)c3)nc2c1 2860475 JRLXHKLTZGXBFM-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA COc1ccc(CCNC(=O)c2ccc(-c3ccccc3Cl)o2)cc1Cl 4542909 FEJRGJGDFROYCG-UHFFFAOYSA-N 390.266 5.235 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1cccc(C)n1 5327472 PQHUOVXNALHCHS-UHFFFAOYSA-N 395.482 5.177 0 50 GKAA O=C(CSc1ccc(Cl)cc1)N1c2ccccc2Sc2ccccc21 6720703 YBHJZOUZDMVGGO-UHFFFAOYSA-N 383.925 6.262 0 50 GKAA O=C(CC[C@@H]1CCCN(Cc2cc3ccccc3o2)C1)Nc1ccccc1F 12710572 LTMDIRPJABLZRZ-KRWDZBQOSA-N 380.463 5.203 0 50 GKAA CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccc(F)cc1 13325446 XMRWNIFTHJYKEU-UHFFFAOYSA-N 382.291 5.703 0 50 GKAA COc1ccc(-c2nc(CN3CC[C@@H](c4ccccc4F)C3)c(C)o2)cc1C 19794527 AMYMYIFVKLJKAL-GOSISDBHSA-N 380.463 5.096 0 50 GKAA Cn1nc(C(F)(F)F)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)sc21 20615786 ZETWSMDWKFFGNN-UHFFFAOYSA-N 394.205 5.213 0 50 GKAA Cc1ccccc1-c1noc(-c2cccnc2N(C)Cc2ccc(Cl)cc2)n1 20898157 UPXOUZSANIXDTQ-UHFFFAOYSA-N 390.874 5.397 0 50 GKAA Brc1ccc(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1 95871169 RUWZBENSISVWOW-UHFFFAOYSA-N 394.312 5.302 0 50 GKAA Cc1ccc(C2=NN3[C@H](c4ccc(F)cc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100702457 UEKKVOLFXSXNMK-GGAORHGYSA-N 392.861 6.030 0 50 GKAA C[C@H](Cc1cccnc1)OC(=O)[C@H]1CCCO[C@H]1c1ccc(Cl)cc1Cl 253369659 GLAFRNPXZCLPDI-FMEYXAORSA-N 394.298 5.031 0 50 GKAA C[C@@H](Cc1ccccc1C(F)(F)F)OC(=O)c1nc2ccccc2cc1C1CC1 1875343925 YKDBGUVWSLRRFB-AWEZNQCLSA-N 399.412 5.919 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1cc(-c2ccccc2)n[nH]1 2325852598 MDCLWOQSFGZQBH-UHFFFAOYSA-N 382.419 5.262 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Oc1ccc(Cl)cc1C(=O)c1ccccc1 641014 AHXQJFJFDDXXEE-UHFFFAOYSA-N 386.234 5.835 0 50 GKAA COc1ccc(OC)c(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)c1 643754 OLSWLPQHQXFRLQ-UHFFFAOYSA-N 381.284 5.878 0 50 GKAA CCOc1ccc(/C=C/C(=O)NC(c2ccccc2)c2ccccc2)cc1OC 957866 WVGOUQXJYMOHBD-BMRADRMJSA-N 387.479 5.013 0 50 GKAA Cc1cccc(NC(=O)c2ccc(COc3ccc(Cl)cc3Cl)o2)n1 1083403 QKFZDNJFVZIPAI-UHFFFAOYSA-N 377.227 5.121 0 50 GKAA O=S(=O)(Nc1cccc2ccccc12)c1cc(Cl)c(Cl)cc1Cl 1121715 AKMSZQYFDGIFSI-UHFFFAOYSA-N 386.687 5.601 0 50 GKAA Cc1ccc(NC(=O)Oc2c(C)cc(Cl)cc2Br)cc1Cl 2142474 DDEYZBHUKIAWGD-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA Cc1ccc(SCCC(=O)NCCSCc2c(F)cccc2Cl)cc1 2853589 QXDHFUHJGQUOPH-UHFFFAOYSA-N 397.968 5.319 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1Cl 2856559 IFIRDPWJWXCSRD-FPYGCLRLSA-N 385.703 5.173 0 50 GKAA CC(C)(C)c1ccccc1OCCCCCCOc1ccccc1C(C)(C)C 2880619 SHKILWVPAIUKLL-UHFFFAOYSA-N 382.588 7.300 0 50 GKAA CC(=O)c1cccc(NC(=O)[C@@H]2CC2(c2cccc(C)c2)c2cccc(C)c2)c1 3058402 ANMUSYJVXJMNTI-DEOSSOPVSA-N 383.491 5.451 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccccc2)n1-c1c(Cl)cccc1Cl 4724894 NBLBKICVHFRTPM-BUHFOSPRSA-N 393.273 5.863 0 50 GKAA c1ccc(Cn2c3ccccc3n3cc(-c4ccc(-c5ccccc5)cc4)nc23)cc1 8462780 ACPQXXOLOFGXLX-UHFFFAOYSA-N 399.497 6.671 0 50 GKAA Clc1ccc(Oc2cccc(CN3CCN(Cc4ccccc4)CC3)c2)cc1 19537546 GPASZUMSMXWPEE-UHFFFAOYSA-N 392.930 5.450 0 50 GKAA CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1F)C12CC3CC(CC(C3)C1)C2 20573083 CNKAKFXQPMYLPA-IPAUSASBSA-N 378.919 5.986 0 50 GKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@@H](c5ccccc5)C4=O)cc3)sc2c1 100758770 NWRXTKUUEZGRLA-IBGZPJMESA-N 398.487 5.319 0 50 GKAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1cccc(-c2ccccn2)c1C 165456854 HDYOXANNPJQTTA-UHFFFAOYSA-N 382.467 5.112 0 50 GKAA COc1ccc(-c2csc3nc(Cl)nc(NCc4ccc(O)cc4)c23)cc1 1875388216 RGIGCCMBDYCBBQ-UHFFFAOYSA-N 397.887 5.338 0 50 GKAA CCCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 724659 AVAZFQJDVMZBRE-UHFFFAOYSA-N 381.501 5.231 0 50 GKAA CC(C)C(=O)N(c1ccccc1)[C@H]1C[C@@H](C)N(C(=O)C(C)C)c2ccccc21 844607 PYIDLVKJNDPPQN-GCJKJVERSA-N 378.516 5.198 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc1 995734 ITPBCEUXGJCADE-UHFFFAOYSA-N 396.446 5.445 0 50 GKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)Nc1ccccc1Cl)c1nc3ccccc3nc12 1020363 KGCLEUZLBHIHJM-PKTZIBPZSA-N 391.902 5.251 0 50 GKAA CCCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2472657 WHINTWVGUOTCJI-FQEVSTJZSA-N 392.528 5.667 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12 2994365 FHOCHPLKFKQHFY-UHFFFAOYSA-N 387.273 5.395 0 50 GKAA COc1cc(OC)cc(-c2n[nH]c(SCc3ccc(Cl)cc3Cl)n2)c1 6603391 UISABKUQTDHPDS-UHFFFAOYSA-N 396.299 5.088 0 50 GKAA COc1cccc(OC[C@@H]2CCCN(Cc3nc(-c4ccsc4)oc3C)C2)c1 12387202 ZXYOUCOCVSIOHK-QGZVFWFLSA-N 398.528 5.011 0 50 GKAA Clc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2nccs2)c1 20388166 CSNXNWMSPFEWTQ-NRFANRHFSA-N 379.916 5.426 0 50 GKAA COc1ccccc1-c1ccc(C(=O)N2CCC[C@H](c3ccccc3)CC2)cn1 71757201 FYKQLTJFHKQJHA-FQEVSTJZSA-N 386.495 5.167 0 50 GKAA CC1(C)CN(C(=O)c2ccc(COc3ccc(F)cc3)o2)CC[C@H]1C(F)(F)F 170611551 BZNYLGDYIDCGQN-QGZVFWFLSA-N 399.384 5.048 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@H]2O)cn1 253508551 VWKJCCARGYKAHQ-KRKUMSBFSA-N 382.592 5.690 0 50 GKAA CCCCCOCc1nc([C@@H](Oc2ccc(Br)cc2)C(C)C)no1 1875331860 XFBVJSHVMIXOIG-KRWDZBQOSA-N 397.313 5.315 0 50 GKAA CCOC(=O)c1c(NC(=O)c2sc3ccccc3c2Cl)sc(C)c1C 623357 GLUKTLWCQCAZMY-UHFFFAOYSA-N 393.917 5.662 0 50 GKAA O=C(COc1ccc(Cl)cc1)Oc1ccc2ccccc2c1Br 673879 TWFLWUNYAUNZRE-UHFFFAOYSA-N 391.648 5.240 0 50 GKAA O=C(CSCc1ccccc1)Nc1cccc(-c2nc3ccccc3s2)c1 1170779 HIZRMDQPJYGHAN-UHFFFAOYSA-N 390.533 5.835 0 50 GKAA CCCc1sc(NC(=O)c2ccco2)nc1-c1ccc(Cl)c(Cl)c1 1186195 YGNTVLKROAECPT-UHFFFAOYSA-N 381.284 5.915 0 50 GKAA Cc1c(OCc2ccccc2Cl)ccc2c(-c3ccccc3)cc(=O)oc12 1904294 GDFYDIVSLZLJAV-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)c1cnc(Nc2ccccc2Cl)s1 3029470 JAEVAIMHUIWXPA-UHFFFAOYSA-N 390.895 6.438 0 50 GKAA CCc1ncc(-c2c(-c3ccccc3)ncn2[C@H](C)CCCC(C)(C)O)cn1 65535346 VPCWJAJWFSASNH-QGZVFWFLSA-N 378.520 5.072 0 50 GKAA Cc1c(O)cccc1C(=O)N1CCC[C@@H](C(=O)c2ccc(-c3ccccc3)cc2)C1 91713828 MTRRJPBTZUQETB-JOCHJYFZSA-N 399.490 5.103 0 50 GKAA Cc1ccc(C)c([C@@H]2Nc3c(C(=O)O)cc(Cl)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@H]23)c1 245255406 HKGKAEGOUSTERL-QIAMGOSJSA-N 381.903 5.952 0 50 GKAA O=C(NCCCCc1c[nH]c2ccccc12)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866204 DFZPWXJBIFNNHY-KESTWPANSA-N 395.934 5.389 0 50 GKAA COc1cc2ncnc(N[C@H](C)c3ccc4nc(C5CC5)[nH]c4c3)c2cc1Cl 2325878334 LLZGIGJFEBFEOG-LLVKDONJSA-N 393.878 5.219 0 50 GKAA Cc1cc(C=O)c(C)n1-c1sc2c(c1C(=O)Nc1ccccc1)CCCC2 655872 HYGLTQMBQMYREW-UHFFFAOYSA-N 378.497 5.099 0 50 GKAA Cc1ccccc1NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12 710390 CNQUFRFCWIVOSG-UHFFFAOYSA-N 391.521 5.398 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1ccc2c(c1)OCO2 809540 CBUFEQKBJPNBRS-UHFFFAOYSA-N 392.798 5.129 0 50 GKAA O=C(Nc1ccc(Cl)cc1F)c1cc(-c2cccs2)nc2ccccc12 998548 BOFWNKINBMWOEE-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA CCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O 1180818 LNYYJXDETAJDSC-PDGQHHTCSA-N 387.888 5.365 0 50 GKAA CC[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 1288620 JEKQPZGODPLINH-ZKGSSEMHSA-N 375.487 5.515 0 50 GKAA NC(=O)c1c(NC(=O)c2cc(Cl)ccc2Cl)sc2c1CCCCCC2 2754448 KFHTXVOTJCTWAT-UHFFFAOYSA-N 397.327 5.065 0 50 GKAA CCSc1nnc2c(n1)O[C@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2906534 MUDYKTMMXUOLMS-LJQANCHMSA-N 378.501 5.277 0 50 GKAA Cn1nc(-c2ccccc2)c(COC(=O)c2ccc(Cl)c(Cl)c2)c1Cl 3135092 ZOPJTKBNKUPBSP-UHFFFAOYSA-N 395.673 5.404 0 50 GKAA CCC(=O)Oc1cccc2ccc(/C=C/c3cc(OC)c(OC)cc3Cl)nc12 5013596 ZBGBZRNRBSAOEQ-PKNBQFBNSA-N 397.858 5.391 0 50 GKAA Cc1ccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN32)cc1 12617485 BDLCHTBVAQIDHY-WIYYLYMNSA-N 380.900 5.952 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3C2CCCCC2)cc1OC 19834249 ZACJYNVPGLPOSQ-GBXCKJPGSA-N 392.499 5.154 0 50 GKAA COc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 36352128 SGHPXDLMYHPLOH-GMAHTHKFSA-N 390.870 5.591 0 50 GKAA COCC1(C(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)CCC1 71755427 LGITXVVFJXMOPD-UHFFFAOYSA-N 396.918 5.230 0 50 GKAA CO[C@H](C)c1cccc(-c2ccc(-c3nc(COc4ccccc4)no3)cn2)c1 72146677 ALOMIJPOKZZMIF-MRXNPFEDSA-N 387.439 5.085 0 50 GKAA O=C1C[C@@H](C2CCCCC2)c2cn(Cc3cccc(F)c3)c3cccc(c23)N1 409415403 FWOWJAUSKZMPHY-IBGZPJMESA-N 376.475 5.835 0 50 GKAA O=C(O)c1ccccc1Nc1ccc(Sc2ccc(C(F)(F)F)cc2)cc1 1875391403 UCPDIIVAIWJTTB-UHFFFAOYSA-N 389.398 6.298 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c2cccc(Cl)c2n1 1459706 QWNIDHMMCRKRHK-HOTGVXAUSA-N 392.930 5.982 0 50 GKAA Cc1ccc(-c2csc3nc(-c4ccc(C(C)(C)C)cc4)oc(=O)c23)cc1 1829463 YFQXJGGFNQHSTM-UHFFFAOYSA-N 375.493 6.189 0 50 GKAA CCOC(=O)c1ccccc1NC(=O)c1sc2cc(F)ccc2c1Cl 2762858 LEOZWWZPUWZBMB-UHFFFAOYSA-N 377.824 5.123 0 50 GKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)(C)C)cc1)Nc1ccccc1-2 2977339 IXWOHKREEDJDKZ-IBGZPJMESA-N 392.528 5.451 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)c4cccc(Cl)c4Cl)c3)nc2c1 2982772 GKFNHDBVWFEZCJ-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=P(NC(=S)Nc1ccccc1)(Oc1ccccc1)Oc1ccccc1 3086393 RYNIACVAJBDLIM-UHFFFAOYSA-N 384.397 5.239 0 50 GKAA Cc1ccc2[nH]c(-c3ccc(NC(=O)c4ccc(Br)o4)cc3)nc2c1 4755676 NRJMINXWYAJLMA-UHFFFAOYSA-N 396.244 5.146 0 50 GKAA O=C(c1ccccc1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 4996207 WZRSWEJRKYDUOA-VWLOTQADSA-N 376.459 5.831 0 50 GKAA CSc1ccc(C(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3C)C2)cc1 11912237 UTQYQNWIBIWJSH-SFHVURJKSA-N 391.540 5.127 0 50 GKAA CSc1ccccc1C(=O)[C@H]1CCCN(Cc2cccc3cccnc23)C1 12297468 AXXYYFALLQKXAZ-IBGZPJMESA-N 376.525 5.052 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)n1 64800800 BYZSBNBQLPSJQJ-UHFFFAOYSA-N 399.857 5.005 0 50 GKAA COc1ccc(CCNc2ncnc3cc(-c4ccc(Cl)cc4)sc23)cc1 2325706955 UCBCOYXKIZMFNR-UHFFFAOYSA-N 395.915 5.675 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2ccccc2CNc2cccc(C)c2C)cc1 1134895 LREYOGNZAUPBHO-UHFFFAOYSA-N 380.513 5.025 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1 1143682 CICIDPUMGXQICG-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA COc1ccc(/C=C(/C(=O)Nc2cc(Cl)ccc2OC)c2ccccc2)cc1 1150555 HTYRYJRVAQEPMY-XSFVSMFZSA-N 393.870 5.537 0 50 GKAA CCOc1ccc(N2C(=O)S/C(=C\c3ccc(Cl)cc3Cl)C2=O)cc1 1209871 SFZWAIYCUHALTN-SXGWCWSVSA-N 394.279 5.633 0 50 GKAA Cc1ccc(NC(=O)OC2CCCCC2)cc1NC(=O)Nc1ccccc1O 1233402 UPZQGLKPUCVXJD-UHFFFAOYSA-N 383.448 5.226 0 50 GKAA CC(=O)O[C@@H]1c2cc(C)ccc2N[C@@H](c2ccc(Cl)cc2Cl)C1(C)C 2138506 QCQAYMYUDXYUKY-RBUKOAKNSA-N 378.299 6.099 0 50 GKAA CCCCOP(=O)(OCCCC)[C@H](Nc1ccccc1)c1ccc(C)cc1 2388949 PTLVCXQQFITKIL-QFIPXVFZSA-N 389.476 6.932 0 50 GKAA CCc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)c1 2867508 XTIYQQZYIUTPGU-UHFFFAOYSA-N 381.479 5.728 0 50 GKAA Clc1cc(Br)c(Cl)c(Br)c1Br 3122458 VMDXHIDUWUOGDU-UHFFFAOYSA-N 383.692 5.281 0 50 GKAA Cc1ccc(C)c(NC(=O)/C=C/c2cccc(OCc3ccc(Cl)cc3)c2)c1 4542161 OEFFUZQTZZEGSZ-JLHYYAGUSA-N 391.898 6.188 0 50 GKAA Fc1ccccc1CSc1nnc(COc2ccc(Cl)cc2Cl)o1 4701333 QEEOGEOQDPYGLZ-UHFFFAOYSA-N 385.247 5.387 0 50 GKAA O=C(Nc1ccccc1C(=O)Cc1ccccc1)c1ccc(Cl)c(Cl)c1 4717702 CYLZEHILXWDPKJ-UHFFFAOYSA-N 384.262 5.671 0 50 GKAA Cc1ccc(CNC(=O)c2cc(-c3cccnc3)nc3ccc(Cl)cc23)cc1 6788206 AAMPLFKSUGNPRN-UHFFFAOYSA-N 387.870 5.189 0 50 GKAA CC(C)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccccc3)=NN12 6832867 KSJPEQZRNDGLIS-OAQYLSRUSA-N 395.934 5.084 0 50 GKAA CC(C)COc1ccc(CN(Cc2ccncc2)C(=O)CC2CCCC2)cc1 14995833 RHFIBOGXGHBDMC-UHFFFAOYSA-N 380.532 5.226 0 50 GKAA Cn1/c(=N\C(=O)C(c2ccccc2)c2ccccc2)sc2cc(Cl)ccc21 100317212 PQABENLANAUARN-ZNTNEXAZSA-N 392.911 5.153 0 50 GKAA C[C@@H]1CCCCN1C(=O)c1ccc(NCc2cc(Br)cs2)cc1 253417490 FMSUMHTYCSEVDP-CYBMUJFWSA-N 393.350 5.137 0 50 GKAA O=C1C[C@@H](c2ccc(F)c(F)c2)c2cn(Cc3ccccc3)c3cccc(c23)N1 263587203 DIMPIKDIRGDSCV-KRWDZBQOSA-N 388.417 5.442 0 50 GKAA COc1cccc([C@H](C)NC(=O)c2sc3cc(Cl)ccc3c2Cl)c1 649046 SORJMUBSFDTIEW-JTQLQIEISA-N 380.296 5.708 0 50 GKAA O=C(Nc1ccc(Br)cc1)[C@@H]1CC1(c1ccccc1)c1ccccc1 754413 POIIRAODHHPJHZ-FQEVSTJZSA-N 392.296 5.394 0 50 GKAA Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)c(Cl)c1 948648 BRTMVPIHTWUCGD-UHFFFAOYSA-N 381.266 5.611 0 50 GKAA Cc1cccc(C)c1OCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 1147477 UFRDDUMWJDHJSP-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA COc1ccc(CN(CC[C@H](Cc2ccccc2)c2ccco2)C(C)=O)cc1 1161910 AIFUSGRWVHLYES-JOCHJYFZSA-N 377.484 5.053 0 50 GKAA biogenic Brc1ccc(Cn2c(-c3ccccc3)nnc2-c2ccccc2)cc1 2394100 FOTQAEVXXYOACG-UHFFFAOYSA-N 390.284 5.423 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)C(C)(C)C 2825668 NJXLOQNWAPSZRG-UHFFFAOYSA-N 383.542 5.131 0 50 GKAA COc1ccc(Cl)cc1NC(=O)COc1c(Cl)cc(Cl)cc1Cl 4542151 POLZOTICSWZYLM-UHFFFAOYSA-N 395.069 5.326 0 50 GKAA COc1ccc(OC)c(NC(=O)Oc2cc(Cl)c(Cl)cc2Cl)c1 4795799 BIMLGUZZXWGNPE-UHFFFAOYSA-N 376.623 5.275 0 50 GKAA CCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1cccs1 4841899 CRSLUYWIWXHSQM-UHFFFAOYSA-N 383.513 5.024 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2)cc1OC 5073979 GEMARUXNGYWZLQ-NRFANRHFSA-N 376.431 5.199 0 50 GKAA CCOC(=O)c1ccsc1NC(=O)c1sc2cccc(F)c2c1Cl 6402215 ZWEAXJPLKKSKGW-UHFFFAOYSA-N 383.853 5.184 0 50 GKAA CCc1noc(C)c1C(=O)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccc1C 11874362 PALPILGDLFLOQD-XMMPIXPASA-N 399.494 5.123 0 50 GKAA O=C(Nc1ccc(-c2cc3ccccc3[nH]2)cc1)C1CCN(Cc2ccoc2)CC1 12584768 WVIYVLWMWQTVEB-UHFFFAOYSA-N 399.494 5.279 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@@]12C 14925436 TTXJJFWWNDJDNR-ULLWIETESA-N 382.632 7.373 0 50 GKAA CC(C)Oc1ccc(-c2nc(C(=O)N3CCC[C@@H]3c3ccco3)cs2)cc1 170629002 LYNLLEZGFQDMQE-GOSISDBHSA-N 382.485 5.168 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253609469 UCTLRSWJYQTBFZ-BRPDRAKFSA-N 384.648 7.309 0 50 GKAA biogenic O=C(N[C@@H]1COc2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1 476159130 QBAHCDZLBATALD-LJQANCHMSA-N 383.369 5.236 0 50 GKAA CCc1cc2c(N[C@H](C)Cc3ccc(F)c(Br)c3)ncnc2s1 1875341491 UZUAACXFVFQSPZ-SNVBAGLBSA-N 394.313 5.198 0 50 GKAA Cc1ccccc1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2 722374 WOWCIWNSKSJRLX-ZDUSSCGKSA-N 384.545 5.418 0 50 GKAA O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1ccccc1 756617 PXVVMDDXMGQYHK-UHFFFAOYSA-N 376.506 5.841 0 50 GKAA O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccccc1-c1ccccc1 802869 OBLDQQBOKKOPHG-UHFFFAOYSA-N 378.431 5.106 0 50 GKAA CCCCc1ccc(-c2csc3c2C(=O)N[C@@H](c2cnn(CC)c2C)N3)cc1 2113098 AHLYZWZSAKSSGP-HXUWFJFHSA-N 394.544 5.137 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccccc2)nc2ccccc12 2312365 WWIDKIQGWWRDSV-UHFFFAOYSA-N 392.380 6.173 0 50 GKAA CCOc1cc2c(cc1OCC)[C@@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2 4913808 XEEWAVHJRVMPDC-GFCCVEGCSA-N 380.271 5.265 0 50 GKAA C[C@@H](NC(=O)c1cncc(Br)c1)c1ccc(-c2ccccc2)cc1 5696632 FFJYJYSZDVKMTN-CQSZACIVSA-N 381.273 5.002 0 50 GKAA Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCc1cccs1 12582884 VDTKDTFLSJTAQH-UHFFFAOYSA-N 395.478 5.477 0 50 GKAA CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(Br)cc1 13320081 PDVCBCJRRRPGBS-UHFFFAOYSA-N 388.334 5.328 0 50 GKAA O=C(NC1CCCC1)c1cc(-c2cccs2)nc2onc(-c3ccccc3)c12 13641607 FPNNNCBISCAORJ-UHFFFAOYSA-N 389.480 5.291 0 50 GKAA Sc1nnc(CSCc2ccccc2)n1-c1cccc(Cl)c1Cl 17078048 OWBOMIRZIHSPNG-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccnc(OC)c1 169811573 UCHQMWVWLUINRX-UHFFFAOYSA-N 398.179 5.146 0 50 GKAA Cc1ccc(F)c([C@H](C)OC(=O)c2ccc(-c3nc4ccccc4s3)o2)c1 1875338171 OWFXHVUETPJATN-ZDUSSCGKSA-N 381.428 5.922 0 50 GKAA O=C(NCC1CC(c2ccc(Cl)cc2)C1)N[C@H]1C[C@H](c2ccc(F)cc2)C1 2325866465 MAXGYSMJAQQTEB-HKUYVRILSA-N 386.898 5.218 0 50 GKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(Br)cc1 754396 CPKHQODSHDTWHQ-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA Cc1cc(C)c2c(-n3cccc3)c(C(=O)Oc3ccc(Cl)cc3)sc2n1 1079419 HRZYMHYECAZOJN-UHFFFAOYSA-N 382.872 5.576 0 50 GKAA CCOc1cc(C(=O)Nc2cccc3c2CCCC3)cc(OCC)c1OCC 1120920 JZDLGYZDFDWPHM-UHFFFAOYSA-N 383.488 5.014 0 50 GKAA CCOc1cc(O)c(-c2n[nH]c(C(F)(F)F)c2-c2ccccc2)cc1CC 1154454 HGQJHETWPCMSPL-UHFFFAOYSA-N 376.378 5.429 0 50 GKAA COc1ccccc1NC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12 1200853 BDLXAOIDMWQFIG-UHFFFAOYSA-N 382.463 5.780 0 50 GKAA CCOC(=O)c1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 2049931 WIGAUBXJEGILDT-UHFFFAOYSA-N 395.462 5.731 0 50 GKAA Cc1ccc(C(C)(C)C[C@H](C)N[C@H](c2ccccc2)c2ccc(Cl)cc2)o1 2928681 YRWJTBVNRYFAAG-GAJHUEQPSA-N 381.947 6.677 0 50 GKAA O=C(CSCc1ccccc1Cl)Nc1ccc(Cl)c(C(F)(F)F)c1 2982578 XCWWFLALSKCQBQ-UHFFFAOYSA-N 394.245 5.884 0 50 GKAA COc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)cc1 4715858 ZGLHBGXXZMWRQQ-RXVVDRJESA-N 380.831 5.184 0 50 GKAA COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)Cc1ccc(Cl)cc1 4871437 JEKUBSSDQMYIGX-UHFFFAOYSA-N 392.842 5.338 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccc(OC)cc23)cc1 4962649 SWRWYIPFAYYWDP-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA COc1cc2c(cc1NC(=O)[C@H](C)Oc1cccc(Cl)c1)oc1ccccc12 4986070 LAYXHFGQLVVTRV-ZDUSSCGKSA-N 395.842 5.654 0 50 GKAA Cc1ccc([C@H](Nc2cccc(C(F)(F)F)c2)[P@]2(=O)OCC[C@H](C)O2)cc1 5060752 IPQXNSMHILAWLJ-XWPFZBMNSA-N 399.349 6.143 0 50 GKAA CCn1ccnc1CN(C)Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1 12306608 YDAHVNIOBORWJV-UHFFFAOYSA-N 399.542 5.005 0 50 GKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cccs1)C2 14991690 JKGKYPJZEKTRIM-UHFFFAOYSA-N 394.521 5.125 0 50 GKAA Cc1sc(NC(=S)N[C@H](C)c2ccccc2)nc1-c1ccc(Cl)cc1 17079208 LMGAWAXQMXMQPV-GFCCVEGCSA-N 387.961 5.820 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)s1 20603335 KPTQRTNJJXBPJL-UHFFFAOYSA-N 399.463 5.345 0 50 GKAA CCN(C(=O)Nc1ccc(SC(F)(F)F)cc1)[C@H]1CCOC(C)(C)C1 96140378 XOJBEOGALGDBED-ZDUSSCGKSA-N 376.444 5.110 0 50 GKAA CSc1nc2n(n1)[C@@H](c1ccc(Cl)c(Cl)c1)C=C(c1ccccc1)N2 100717295 UXAOVIYHPXGCHQ-MRXNPFEDSA-N 389.311 5.363 0 50 GKAA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)Cc1ccccc1 101159633 KLOBRRLODJPCDR-XUJYPJAKSA-N 385.551 5.708 0 50 GKAA O=C(c1c(Cl)cccc1Cl)N1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 263639609 ADRNKNURQCSXOY-OCAPTIKFSA-N 394.142 5.196 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc(C)c2c1NCCC2 2325841809 GYFZVEDFVGKEMQ-UHFFFAOYSA-N 385.511 5.526 0 50 GKAA CC(C)c1cc(I)ccc1NC(=O)c1ccccc1Cl 1163324 IAUWXCWWCFZMGT-UHFFFAOYSA-N 399.659 5.320 0 50 GKAA COC(=O)c1sccc1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 1198804 HFBJTFKOWRBBEL-QGZVFWFLSA-N 383.494 5.007 0 50 GKAA Cc1cccc(OCC(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1 1208541 LVRIJKPZZNJYBE-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CC1(C)COC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)=N1 2420564 FNYZOQPFZBDCEP-UHFFFAOYSA-N 378.259 5.197 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 3080851 WAZDJPLMHHXAAF-UHFFFAOYSA-N 378.471 6.864 0 50 GKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccccc1C(F)(F)F 4542136 AJEUNMWFJSLGPQ-UHFFFAOYSA-N 398.595 5.683 0 50 GKAA COc1cc(C)c(CN2CCCn3c4c(c5cc(C)ccc53)CCC[C@H]42)cc1C 5032536 DPDJHAFHOGTPNB-XMMPIXPASA-N 388.555 5.858 0 50 GKAA CC[C@H](C)c1ccc(NC(=S)Nc2sc3c(c2C(=O)OC)CCC3)cc1 5949845 OGXMCAAAWQRISR-LBPRGKRZSA-N 388.558 5.346 0 50 GKAA Cc1ncsc1C(=O)N1N=C2/C(=C/c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1 13881943 NJCKWZGDGNSPHK-IFFNPIFZSA-N 393.468 5.074 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H](OC(=O)c3ccccc3)CC[C@H]12 253498085 DIYGODQITXZLQE-GJUHORKJSA-N 396.571 5.616 0 50 GKAA CC(C)CCC[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 257357951 QYIXCDOBOSTCEI-FKKBDONISA-N 388.680 7.469 0 50 GKAA O=C(Nc1scnc1-c1ccccc1)c1c(F)cc(C(F)(F)F)cc1F 463601011 SCSMJBFCWWAXFV-UHFFFAOYSA-N 384.329 5.359 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@@H]1c1c(Cl)cccc1Cl 2325871581 QTMJVIJITOFTCO-LJQANCHMSA-N 385.294 5.448 0 50 GKAA CCn1c([C@@H](O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21 707701 RQQRFZXFDYFUBN-FQEVSTJZSA-N 380.532 5.439 0 50 GKAA Cc1cccc2sc(NC(=O)c3cccc(NC(=O)c4ccccc4)c3)nc12 1049276 VARMXRDQXQXFAW-UHFFFAOYSA-N 387.464 5.109 0 50 GKAA CCOc1ccc(C(=O)Nc2ccccc2[C@@H](C)CC)cc1Br 1126749 QYTYVGNPHGZVFM-ZDUSSCGKSA-N 376.294 5.614 0 50 GKAA O=C1N/C(=C/c2ccc(Sc3ccccc3)o2)C(=O)N1c1cccc(Cl)c1 1132892 VNBXTDZFRFAFDY-SFQUDFHCSA-N 396.855 5.182 0 50 GKAA COc1ccc(CNCC[C@@]2(c3ccc(C)cc3)CCO[C@@H](C(C)C)C2)cc1 1815759 WLQFTMKJBMLBJR-JWQCQUIFSA-N 381.560 5.256 0 50 GKAA biogenic CSc1nc2c(c(=O)n1CC1CCCC1)C1(CCCC1)Cc1ccccc1-2 1875068 UUEOQTLQBBCXQT-UHFFFAOYSA-N 380.557 5.190 0 50 GKAA biogenic COc1ccc(C(=O)N2c3ccccc3[C@@](C)(c3ccccc3)CC2(C)C)cc1 2058110 UASNZFSRFTUSDM-AREMUKBSSA-N 385.507 5.830 0 50 GKAA NC(=S)Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 2513358 KVQGKQHSRBXFOD-UHFFFAOYSA-N 380.516 6.343 0 50 GKAA C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@H](Sc1ccccc1)c1ccccc1 2746884 UTOFDDXZSDBZQI-GAJHUEQPSA-N 391.511 6.027 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1ccc(F)c(Cl)c1 2928720 VPKNULXQHCJGTR-UHFFFAOYSA-N 395.861 6.821 0 50 GKAA Cc1oc2c(C)c(OCc3ccccc3)ccc2c(=O)c1-c1ccccc1Cl 2995592 RWGUZIUHLBPFNA-UHFFFAOYSA-N 390.866 6.309 0 50 GKAA Cc1[nH]c2ccccc2c1C(c1ccc(N(C)C)cc1)c1c(C)[nH]c2ccccc12 4007974 MXLFNKPVXKBMJF-UHFFFAOYSA-N 393.534 6.512 0 50 GKAA biogenic CC[C@H](c1ccc(OCCN2CCCC2)cc1)[C@@H](CC)c1ccc(OC)cc1 4887784 GZJPIRRWLBXFSZ-LOSJGSFVSA-N 381.560 5.857 0 50 GKAA Cc1ccc(CN2CCC(C(=O)Nc3cccc(-c4cccc(F)c4)c3)CC2)o1 11933199 DLLWTDLMRDSSAG-UHFFFAOYSA-N 392.474 5.245 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)cc1 13846024 ZLTNRLFXWAVULJ-NHCUHLMSSA-N 375.468 5.232 0 50 GKAA C[C@@H](NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1)c1ccccc1 17078977 LCGOSYNEIDBGOP-QGZVFWFLSA-N 386.524 5.132 0 50 GKAA COc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(O)c2)c1 19795040 SMFHGHUHKGJYSZ-RUZDIDTESA-N 384.479 5.030 0 50 GKAA COc1ccc(Cc2c(C)[nH]c3ccc(OCCC(C)C)cc3c2=S)cc1 22034399 DBTDECZVAHFCQR-UHFFFAOYSA-N 381.541 6.230 0 50 GKAA COc1ccc([C@@H]2[C@@H]3C(c4ccc(Cl)cc4)=N[C@H](c4ccc(F)cc4)N32)cc1 25504163 ASWVDDFSQPDGNE-LLHIKROWSA-N 392.861 5.415 0 50 GKAA O=C(O)CCCC[C@H](CCSCc1ccccc1)SCc1ccccc1 43208701 ZYRLHJIMTROTBO-OAQYLSRUSA-N 388.598 6.257 0 50 GKAA investigational CSc1ccc2c(C)cc(N3CCC[C@H](c4nccn4C(C)C)C3)nc2c1 95525608 OHFFZHWKKYGSGM-KRWDZBQOSA-N 380.561 5.427 0 50 GKAA CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 118915865 WNRWZRXSDMQPIJ-HDIHEKMASA-N 396.619 5.998 0 50 GKAA CC1(C)CC(=O)C([C@@H]2C[C@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1 834755 ABRCJYCWTUTXKV-OXJNMPFZSA-N 394.511 5.609 0 50 GKAA CCN(c1cccc(C)c1)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 2840658 NYIUKHQRXOLUHP-UHFFFAOYSA-N 378.708 5.170 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Cl)c1 2987265 APUKYKPMBYZSOP-KKSFZXQISA-N 391.902 6.324 0 50 GKAA Oc1c(-c2ccccc2)cc(-c2ccc(-c3ccccc3)cc2)cc1-c1ccccc1 3075557 MKOICNIXFMUWQE-UHFFFAOYSA-N 398.505 8.060 0 50 GKAA Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(C2CCCCC2)c1 5765105 AKNMPWVTPUHKCG-UHFFFAOYSA-N 392.583 7.401 0 50 GKAA CCOc1ccc(-c2nc(CN3CCC[C@@H]3c3cccc(OC)c3)c(C)o2)cc1 12573576 YUPAMTGQBKYBNA-HSZRJFAPSA-N 392.499 5.394 0 50 GKAA COc1cccc(-c2nc3cc(F)ccc3cc2CNCc2ccc(F)cc2)c1 14979857 GKUIHXUESHOQOE-UHFFFAOYSA-N 390.433 5.478 0 50 GKAA C(=C/c1ccccc1)\CN1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1 19632930 ANMCKKHPKMNDQU-KPKJPENVSA-N 398.550 5.097 0 50 GKAA COc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3ccccc3)C[C@@H]21 19800543 XUADVRZGBOSBDR-NZQKXSOJSA-N 390.870 5.591 0 50 GKAA Cc1cc(/C(=C/Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1 29046739 VMAKIACTLSBBIY-BOPFTXTBSA-N 388.254 5.382 0 50 GKAA in-man CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 39942621 AHWOEMBXZXGDBQ-DSDGKQBJSA-N 396.659 7.619 0 50 GKAA CN(Cc1ccc(Cl)cc1Cl)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125056 WQXAGDAEHIVAHQ-OAQYLSRUSA-N 397.305 5.519 0 50 GKAA CCOc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2)c2ccccc12 1775971436 SEROBODIERBPEV-UHFFFAOYSA-N 378.449 5.159 0 50 GKAA O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)[C@@H]1C[C@@H]1c1cccc(F)c1 1775975318 AACTXVIKHIACFS-WOJBJXKFSA-N 399.425 5.285 0 50 GKAA Cc1ccc(-c2ncc(CNc3ccc4c(c3)CCCC(=O)N4)s2)cc1C 1875322681 AQJTZKUCSKQAIX-UHFFFAOYSA-N 377.513 5.314 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(OC)c1 851739 ZCCUPOACSYTFRT-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA Cc1ccc2nc(-c3ccc(N4C(=O)C[C@H](c5ccccc5)C4=O)cc3)sc2c1 1121003 NWRXTKUUEZGRLA-LJQANCHMSA-N 398.487 5.319 0 50 GKAA CC(C)=C[C@@H]1[C@H](C(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)C1(C)C 1427356 XTFNNCQVXAXZOU-OXQOHEQNSA-N 396.918 5.769 0 50 GKAA CSc1nc2c(c(=O)n1-c1ccccc1)C1(CCCCC1)Cc1ccccc1-2 2176596 IQTPXJIEFXDOLW-UHFFFAOYSA-N 388.536 5.379 0 50 GKAA biogenic CC(C)(C)P(c1ccc2ccccc2c1-c1cccc2ccccc12)C(C)(C)C 2243420 QGBQGMHXBSLYLZ-UHFFFAOYSA-N 398.530 8.364 0 50 GKAA COc1ccc([C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 2846736 PNNMBHBASGXGPN-SANMLTNESA-N 393.486 5.882 0 50 GKAA CCSc1nnc2c(n1)O[C@H](c1ccc3ccccc3c1)Nc1ccccc1-2 2906398 KPSWJFWLQAFNQY-HXUWFJFHSA-N 386.480 5.307 0 50 GKAA Cc1cc2nc(-c3cccc(NC(=O)c4cccc5ccccc45)c3)oc2cc1C 5541737 WVTPWTXHFFKHIR-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA CSc1ccc(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4s3)C2)cc1 19335236 SDFJEQMIPPRAQC-MRXNPFEDSA-N 382.554 5.113 0 50 GKAA CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1ccccn1 20918681 XZSIHFATLFRFAS-RUZDIDTESA-N 383.495 5.109 0 50 GKAA CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)CCC(=O)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C 25723914 YZXZAUAIVAZWFN-RBFKZVKLSA-N 394.596 5.775 0 50 GKAA O=C(O)c1cc(-c2cc(F)c(Cl)cc2Cl)nn1-c1ccc(Cl)cc1 25781766 PSZSLSNDHZFUEO-UHFFFAOYSA-N 385.609 5.337 0 50 GKAA Cc1oc(-c2ccc(Cl)c(Cl)c2)nc1C(=O)Nc1ccc(O)cc1F 124411086 DRVSUCKIAGHPHD-UHFFFAOYSA-N 381.190 5.054 0 50 GKAA CCCC[n+]1c(C)c2ccc(/C=C3/Sc4ccccc4N3CC)ccc-2c1C 145628870 BGQYQYRWPJLWBK-UHFFFAOYSA-N 389.588 6.426 0 50 GKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1cccc(Cl)c1N1CCCC1 1075913 FXRMLLAZTYURQP-UHFFFAOYSA-N 399.705 5.508 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl 1124260 JTWUZUFBJCVATC-JTQLQIEISA-N 388.678 5.370 0 50 GKAA COc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)cc1O 1177005 ZPEQMWVRDJWJFO-UHFFFAOYSA-N 378.378 5.403 0 50 GKAA Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 1467699 SWWRZFRVXCHXRG-UHFFFAOYSA-N 380.494 5.073 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)[C@H](Sc1ccccc1)c1ccccc1 2115059 NOYGQZDIPVWKRB-HSZRJFAPSA-N 375.537 6.591 0 50 GKAA CCCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1 2189897 MQHKONJLXJPWOJ-JOCHJYFZSA-N 376.431 5.386 0 50 GKAA OC(c1ccccc1)(c1ccccc1)c1nc2ccccc2n1Cc1ccccc1 5043329 YYINFPLORRSQPA-UHFFFAOYSA-N 390.486 5.369 0 50 GKAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1cccc(Cl)c1 14978773 DJKYNYLVBXMJOT-UHFFFAOYSA-N 394.902 5.086 0 50 GKAA C[C@H](CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)NCc1ccccc1 33895255 KSLAABIUMTXJJJ-MRXNPFEDSA-N 393.433 5.157 0 50 GKAA Cc1ccc2c(C(=O)N3CCCC[C@H]3C)cc(-c3cnn(C(C)C)c3)nc2c1 63855669 QHKAKRJOBCPMNK-QGZVFWFLSA-N 376.504 5.002 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccc(C)cc4)CC3)ccc21 71930838 YMBFUFGCSBVCBU-UHFFFAOYSA-N 383.539 5.445 0 50 GKAA C/C(=C\c1ccccc1)[C@H]1CC(c2c(O)cc(C)oc2=O)=Nc2ccccc2N1 170625859 GUDZBJBKUDFSSZ-IZLCOFNUSA-N 386.451 5.062 0 50 GKAA Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21 204141615 GQXFSXMUBDPXBG-UHFFFAOYSA-N 395.299 6.793 0 50 GKAA in-vitro Cc1ccccc1C[C@H](CO)CN[C@@H](Cc1ccccc1Cl)c1ccoc1C 2325841596 AURKFUBTAQEPPL-CYFREDJKSA-N 397.946 5.274 0 50 GKAA CCn1cc(CN(C)C(=O)c2sc3cccc(Cl)c3c2Cl)c(C)n1 649036 KPQGRVKYQYTWCE-UHFFFAOYSA-N 382.316 5.005 0 50 GKAA Nc1c(C(=O)NCc2ccccc2Cl)sc2nc(-c3cccs3)ccc12 660312 JQBQSTCZHRVLKX-UHFFFAOYSA-N 399.928 5.190 0 50 GKAA O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)c1cccc2ccccc12 678493 VTXNTZPDFZJIRW-UHFFFAOYSA-N 389.505 5.090 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccccc3Cl)c3ccccc3n2)cc1 853553 XULOUSDDVTUPGH-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(Br)s1 1056447 PKJWVTKIMCDBEF-UHFFFAOYSA-N 384.604 5.435 0 50 GKAA CCc1cc(=O)oc2c(C)c(OCC(=O)c3ccc(Cl)c(Cl)c3)ccc12 2840648 LSVJONKKSDQRTK-UHFFFAOYSA-N 391.250 5.232 0 50 GKAA CSc1cccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c1 2875295 RDHYDKOIWHPOKX-UHFFFAOYSA-N 379.550 6.262 0 50 GKAA O=C1S/C(=C\c2ccc(Br)cc2)C(=O)N1c1ccc(Cl)cc1 2916102 FFQPQPTZJJQIOF-ZROIWOOFSA-N 394.677 5.343 0 50 GKAA Cc1cc(Cl)cc(C)c1OCCOCCn1c2ccccc2c2ccccc21 2992028 HLINUBUGYYLBJN-UHFFFAOYSA-N 393.914 6.160 0 50 GKAA C[C@H](Sc1ccc(Cl)cc1)[C@H](Nc1ccccn1)n1nnc2ccccc21 4525140 NVLUTUJGFBVEMF-VBKZILBWSA-N 395.919 5.271 0 50 GKAA Cc1ccc([C@H](Nc2cccc(C(F)(F)F)c2)[P@@]2(=O)OCC[C@@H](C)O2)cc1 6432009 IPQXNSMHILAWLJ-PEQUMZMZSA-N 399.349 6.143 0 50 GKAA COc1ccc(-c2ccccc2NC(=O)[C@H]2CCCN(CC(C)(C)C)C2)cc1 14964451 CYTMGDNATAILEF-IBGZPJMESA-N 380.532 5.059 0 50 GKAA CCOc1cccc(-c2cc(C(=O)N3C[C@@H](C)C[C@@H](C)C3)c3ccccc3n2)c1 17838304 WXSMPQVNAJHCGM-HDICACEKSA-N 388.511 5.419 0 50 GKAA Fc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 25781784 IMPWOEKZLDEBLF-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA COc1cc(F)c(NC(=O)c2cc(-c3ccccc3)ccc2Cl)cc1OC 110306133 QAMFWJCNTMWQNC-UHFFFAOYSA-N 385.822 5.416 0 50 GKAA C1=CC([Sn](C2C=CC=C2)(C2C=CC=C2)C2C=CC=C2)C=C1 169816809 DALBETQCQNVFGS-UHFFFAOYSA-N 379.091 5.420 0 50 GKAA Cn1c(-c2ccc(F)cc2)c([C@@H]2CCC(=O)N2Cc2ccccc2)c2ccccc21 334162971 KQBNAZLIIOEHPW-QHCPKHFHSA-N 398.481 5.848 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)c2ccc([C@H]3CCCO3)s2)cc1 952985624 WVTDPJJPOYNIKE-LJQANCHMSA-N 395.480 5.653 0 50 GKAA O=C(Cc1ccsc1)Nc1c(C(=O)Nc2ccc(F)cc2)oc2ccccc12 1775976083 JBFSBMBHEWMZAJ-UHFFFAOYSA-N 394.427 5.067 0 50 GKAA CC(C)n1ncc2ccc(NC(=O)CCc3ccc(Br)s3)cc21 2325862166 LLLBTXAFVWCTKZ-UHFFFAOYSA-N 392.322 5.013 0 50 GKAA CCOc1cc2oc(C)c(Oc3cnn(-c4ccccc4)c3)c(=O)c2cc1CC 632981 VJNWYGVQECNDPY-UHFFFAOYSA-N 390.439 5.041 0 50 GKAA COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1OC(F)F 652873 IATJORQYHOKRSX-UHFFFAOYSA-N 385.366 5.341 0 50 GKAA Cc1ccc(NC(=O)CCc2ccc(-c3ccc(Br)cc3)o2)c(C)c1 4542701 BJHAOEKFVJUUHV-UHFFFAOYSA-N 398.300 5.897 0 50 GKAA COc1cc2c(cc1NC(=O)COc1cccc(C)c1C)oc1ccccc12 4722118 DDPRWPJMYXHTCD-UHFFFAOYSA-N 375.424 5.229 0 50 GKAA O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ncc(Cc2ccccc2)s1 5048020 FBEPJYOVRUHTAN-MDZDMXLPSA-N 388.414 5.405 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccc(Cl)cc3)C2)c(=O)o1 13122648 MYARBVKHZWNBII-LJQANCHMSA-N 397.883 5.665 0 50 GKAA CCCCCn1c([C@@H]2CC(=O)N(c3ccc(C)cc3C)C2)nc2ccccc21 16361707 CJNCTEPIGWSYPC-LJQANCHMSA-N 375.516 5.364 0 50 GKAA Cc1cccc(NC(=O)N2[C@H](c3ccccc3)CC(=O)[C@@H](C)[C@H]2c2ccccc2)c1 229978281 BUHGFSNVBGDUNT-VPHKFGTKSA-N 398.506 5.920 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349669 QBZBEYWVFAUILL-DNDKEACUSA-N 386.708 8.888 0 50 GKAA CCN(CC1CCOCC1)C(=O)c1ccc(-c2ccc(F)cc2Cl)cc1 584899723 JIERSCJAEZWMEZ-UHFFFAOYSA-N 375.871 5.035 0 50 GKAA Cc1c([C@@H](C)NCC(C)(C)c2ccc(OCC(C)C)cc2)cnn1C(C)(C)C 1875357640 OYFQVWOQCQTLRO-GOSISDBHSA-N 385.596 5.610 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NCCc1ccc(F)cc1 1150413 MYULPQDKQGYBDR-UHFFFAOYSA-N 393.245 5.068 0 50 GKAA CCNC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CC[C@H](C(C)(C)C)C2 1172515 WIMOFXBGTPLINM-HNNXBMFYSA-N 398.572 5.210 0 50 GKAA Cc1cc(Cn2c(C)nc3ccccc32)c(C)cc1Cn1c(C)nc2ccccc21 1201602 BLDAQIRKIICGFT-UHFFFAOYSA-N 394.522 5.716 0 50 GKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2C)c1 1208840 IRQDNCGRRNNCHJ-UHFFFAOYSA-N 386.451 5.763 0 50 GKAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 1787272 YKKMKKVHGMLKJG-OAHLLOKOSA-N 385.385 5.778 0 50 GKAA Oc1ccc(-c2cc(-c3ccccc3)c3cc(Br)ccc3n2)cc1 2290270 IHSQDMJPNGOVJE-UHFFFAOYSA-N 376.253 6.037 0 50 GKAA CCN(CC)C(=S)SCC(=O)N1c2cc(C)c(C)cc2C(C)=CC1(C)C 2989838 CJCCAENYQFLOIC-UHFFFAOYSA-N 390.618 5.192 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(F)c2)n2c(nc3ccccc32)N1 4632154 YBIDUUCWECDALA-QFIPXVFZSA-N 398.441 5.103 0 50 GKAA CCOc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3C)sc2c1 4838320 VIGUJYRSUUGMJV-UHFFFAOYSA-N 392.933 5.388 0 50 GKAA CCCC[C@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3cccc4ccccc34)=NN21 5591083 UVWIZQWWJMKJEP-LADGPHEKSA-N 390.914 6.553 0 50 GKAA CCC(CC)N1CCC(C(=O)Nc2cccc(-c3cccc(OC)c3)c2)CC1 15079929 URAXJTQHAGDONB-UHFFFAOYSA-N 380.532 5.201 0 50 GKAA Fc1cccc(CN(Cc2cccnc2)C[C@@H]2CCCN(C3CCCCC3)C2)c1 55132470 IMANVXMNEMAXJQ-QHCPKHFHSA-N 395.566 5.268 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4ccccc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100720454 YKWOYOGIGNHSML-IRLDBZIGSA-N 378.834 5.721 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCC(=O)C[C@]4(C)[C@H]3CC[C@]12C 257349804 RHEVDIMHCWCAIX-WWOXBVGCSA-N 386.664 7.677 0 50 GKAA CC[C@@H](C)N1C(=O)CC[C@@H]1c1c(-c2cccc(OC)c2)n(C)c2ccccc12 334163141 MKQHINWKFGKIPO-IIBYNOLFSA-N 376.500 5.316 0 50 GKAA O=C(Nc1nc(-c2cc(F)ccc2F)cs1)c1cccc(Br)c1 1875253421 JUFPSORYLKBPEY-UHFFFAOYSA-N 395.228 5.103 0 50 GKAA Clc1ccc(Oc2ncnc3c2oc2ccccc23)cc1Br 1875341687 CQCMMLRXYZROCT-UHFFFAOYSA-N 375.609 5.584 0 50 GKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1 868376 PSANVAJEVASZQB-UHFFFAOYSA-N 376.843 5.963 0 50 GKAA c1ccc(-c2oc3ncn4nc(-c5cccs5)nc4c3c2-c2ccccc2)cc1 1000356 GIAYNSKZEJIGED-UHFFFAOYSA-N 394.459 5.933 0 50 GKAA C[C@H](CC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1ccccc1 1151600 GHTJIKMXPKYWKG-MRXNPFEDSA-N 377.871 5.703 0 50 GKAA O=C(COc1ccccc1)Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1 1153735 LCSATDVYNWDLAL-UHFFFAOYSA-N 378.815 5.166 0 50 GKAA Cc1ccc(CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 1250210 GHICCNBBAKITCE-UHFFFAOYSA-N 392.915 5.583 0 50 GKAA O=c1oc2cc(OCc3ccc(Cl)c(Cl)c3)ccc2c2c1CCCC2 1808408 ZHVDQMAMILGYOY-UHFFFAOYSA-N 375.251 5.558 0 50 GKAA CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccc(Br)cc12 2870982 KIENPNVYYUBZKF-UHFFFAOYSA-N 390.664 5.494 0 50 GKAA CCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCc1ccccc1 3040588 ASXJNNKBBXTMMR-UHFFFAOYSA-N 380.491 5.437 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(F)cc1)O2 6048366 OOWMDRIYPCNZQC-VWNXMTODSA-N 388.442 5.467 0 50 GKAA Oc1cccc(CC[C@@H]2CCCCN2Cc2cc(CN3CCCC3)cs2)c1 952870336 WTUDODNVZQSIER-NRFANRHFSA-N 384.589 5.037 0 50 GKAA C[C@H]1CCCC[C@H]1NC(=O)[C@@H](c1cccc(Br)c1)C1CCCCC1 1875336470 FWRYUBLDUJENCO-CWFSZBLJSA-N 392.381 5.808 0 50 GKAA CCOc1ccc(CCNc2ncnc3sc4c(c23)CCCC4)cc1OCC 1135190 NEUSOKMLLIEMSY-UHFFFAOYSA-N 397.544 5.022 0 50 GKAA Cc1ccc(C)c(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 1214407 OCCYBPNBEVRAIL-UHFFFAOYSA-N 375.255 5.826 0 50 GKAA Oc1ccccc1-c1ccc2cc(Br)cc(Br)c2n1 1395345 QRGPKNOZEUPVIL-UHFFFAOYSA-N 379.051 5.132 0 50 GKAA C[C@@H]1C[C@@H](N(C(=O)c2ccccc2Cl)c2ccccc2)c2ccccc2N1 1795151 YVVXFSUFBIJTJU-OPAMFIHVSA-N 376.887 5.932 0 50 GKAA COc1ccccc1[C@H](CCNCc1ccco1)c1ccc(OC(C)C)cc1 1829761 WOMOOTSCJMEEFY-JOCHJYFZSA-N 379.500 5.387 0 50 GKAA biogenic Cc1ccc2nc(-c3ccc(NC(=O)Cc4ccc(Cl)cc4)cc3)sc2c1 2969794 YWWGYUGHJHCNNT-UHFFFAOYSA-N 392.911 6.106 0 50 GKAA CC[C@@](C)(OC(=O)c1ccc(Br)cc1)[C@](C)(CC)c1ccccc1 3132605 WMSRUBHZRHNWHT-NHCUHLMSSA-N 389.333 6.143 0 50 GKAA CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 3995983 DMZCCFMMPHJWQY-BKWLFHPQSA-N 387.608 5.245 0 50 GKAA in-vitro CC(=O)c1sc(N2N=C(c3cccs3)C[C@H]2c2ccc(F)cc2)nc1C 4380754 HRCPIWQUZCLHSQ-INIZCTEOSA-N 385.489 5.210 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(Cl)c1Cl 4993579 WESXBSZQZZWUAN-UHFFFAOYSA-N 397.371 5.413 0 50 GKAA COc1cc(/C=C/c2ccc3ccccc3n2)c(Br)cc1OC(C)=O 5065545 VZBFTLLLXMACRK-CSKARUKUSA-N 398.256 5.102 0 50 GKAA Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2cccc(Cl)c2)n1 13330346 HRAQTOBTWSEAPI-UHFFFAOYSA-N 395.290 5.186 0 50 GKAA Cc1cccc(C(=O)Nc2cc(NC(=O)c3ccccc3Cl)ccc2C)c1 13956494 RDBPAAJTQMYLNJ-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA O=C(Nc1ccc(-c2cccc(F)c2)cc1)[C@H]1CCCN(C2CCSCC2)C1 14958716 VOZJVNCMLYMYDY-IBGZPJMESA-N 398.547 5.039 0 50 GKAA CCCCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc21 20608055 BUIMRBNSQAFPDG-UHFFFAOYSA-N 397.397 5.079 0 50 GKAA Cc1nn(C)c(C)c1CN(C(=O)Nc1ccccc1Oc1ccccc1)C1CC1 827873041 XLPUMEVNFBIUKP-UHFFFAOYSA-N 390.487 5.026 0 50 GKAA O=C(NCc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccccc1C(F)(F)F 1875305975 OKZWRTTZCLJSLB-QGZVFWFLSA-N 382.813 5.406 0 50 GKAA C[C@@H](Sc1nccc(-c2ccc(Br)cc2)n1)C(=O)c1ccccc1 1875341873 LRHIHJCRIFOEOU-CYBMUJFWSA-N 399.313 5.270 0 50 GKAA CC(C)c1oc(-c2ccccc2)nc1C(=O)OC[C@@H]1CCc2ccccc2C1 1875342666 BRJQFULCEIUULV-QGZVFWFLSA-N 375.468 5.427 0 50 GKAA COC(=O)c1c(NC(=O)C2CCC2)sc(C)c1-c1ccc(C(C)(C)C)cc1 651904 NTJHGYVJMSLTKN-UHFFFAOYSA-N 385.529 5.546 0 50 GKAA CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1CC1 2060057 BUCMHUVJPOITGC-UHFFFAOYSA-N 391.492 5.607 0 50 GKAA C[C@@H]1C[C@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1 2345558 YUIKJRARMVTDTA-ZHRRBRCNSA-N 376.887 5.932 0 50 GKAA COc1cc(OC)c(NC(=O)C(c2ccccc2)c2ccccc2)cc1Cl 3350576 MLIQIYHXSIXQSY-UHFFFAOYSA-N 381.859 5.128 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2cccs2)cc1 4310013 UBOFBYIAIZNMQI-PXNSSMCTSA-N 384.863 5.783 0 50 GKAA Ic1ccc(/C=C\c2nccc3c2[nH]c2ccccc23)cc1 4757715 AYCZKPRCQOSKFE-YFHOEESVSA-N 396.231 5.491 0 50 GKAA COc1cc(/C=C/c2ccc3cccc(OC)c3n2)c(Cl)cc1OC(C)=O 4998343 QAHWWHJZXAGBHV-CSKARUKUSA-N 383.831 5.001 0 50 GKAA Fc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4cccs4)=NN32)c1 6321615 UKOHEWLQXWXKOR-FXAWDEMLSA-N 384.863 5.783 0 50 GKAA Cc1ccc(-c2nnc(NC(=O)Nc3ccc(Cl)cc3Cl)s2)cc1 9301234 YDTTUXLKBBQRHA-UHFFFAOYSA-N 379.272 5.464 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)/C=C\c3ccccc3)cc2)cc1 12381683 CFIRTTQWECLCHK-NVMNQCDNSA-N 398.506 5.888 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(CSCc3ccccc3F)s2)cc1 17057888 WPJDFLLPVIEDIF-UHFFFAOYSA-N 388.493 5.063 0 50 GKAA CCC[C@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25760594 XFQLIUQBMLJTPW-QUCCMNQESA-N 375.299 6.053 0 50 GKAA CCOc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc(CC)cc3)=NN21 25782123 IVWNHXWIRJEEMU-JYFHCDHNSA-N 398.506 5.890 0 50 GKAA CCOc1ccc(C2=NN3[C@H](c4ccccc4F)Oc4ccccc4[C@H]3C2)cc1 248375429 ATVYIZLNFPIXMI-VWNXMTODSA-N 388.442 5.467 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257355345 AHWOEMBXZXGDBQ-SBQNRIHWSA-N 396.659 7.619 0 50 GKAA COc1ccc2ccccc2c1CCNCCc1c(OC)ccc2ccccc12 1772493179 XGRVMAVBNRCFFI-UHFFFAOYSA-N 385.507 5.385 0 50 GKAA COc1ccc(Cc2noc([C@@H](Cc3ccccc3)CC(C)C)n2)cc1OC 1875343123 RIYBITMMHWWUEM-LJQANCHMSA-N 380.488 5.050 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2COc2ccccc2)c2c(c1)[C@H](C)CCN2 2325842919 MZCCJYBRWNDVRI-GOSISDBHSA-N 386.495 5.745 0 50 GKAA Cc1ccc(C(=O)c2ccccc2)c(NC(=O)Nc2cccc3ccccc23)c1 633065 VKJHLBRNZMHMHC-UHFFFAOYSA-N 380.447 6.023 0 50 GKAA COc1ccc(OC)c(-c2csc(N3CCC(c4ccccc4)CC3)n2)c1 643456 CYLSGKWNAAQZAL-UHFFFAOYSA-N 380.513 5.211 0 50 GKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccccc4F)c3n2)cc1 649077 LGOHNNZKSYWNBC-UHFFFAOYSA-N 396.372 5.034 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1 657112 RBUIWMBXMBCDFK-UHFFFAOYSA-N 380.803 5.003 0 50 GKAA COc1cc(/C=C/C(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1 953813 UNRHTOAEGZXWNB-RIYZIHGNSA-N 393.870 5.580 0 50 GKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1cccc(Cl)c1 980429 ZLLSTMLDHIZOBJ-UHFFFAOYSA-N 393.217 5.139 0 50 GKAA CC[C@H](C)c1ccccc1OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl 1109475 INVZDTZUPKVUJQ-NSHDSACASA-N 386.706 6.178 0 50 GKAA CC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1 1298551 GDVDYYYSVMRZIW-UHFFFAOYSA-N 388.467 5.080 0 50 GKAA Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)NC1CCCCCC1 2082066 NIKWNLUFODJKOS-UHFFFAOYSA-N 392.930 6.316 0 50 GKAA O=c1oc2cc(OCc3cccc4ccccc34)c(Cl)cc2c2c1CCCC2 5235492 LNFCHYJOWBESNK-UHFFFAOYSA-N 390.866 6.057 0 50 GKAA CCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 5486571 LRKCWFYHHUSIOT-UYVJDWJCSA-N 378.343 5.792 0 50 GKAA C[C@H]1CCO[P@](=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)O1 5676317 QAFHOWGDYORPLY-UZTOHYMASA-N 378.408 5.997 0 50 GKAA O=C(CC1CCCC1)N(Cc1cccc(OCc2ccccc2F)c1)C1CC1 11872064 XYAWJPLUFIKCCF-UHFFFAOYSA-N 381.491 5.476 0 50 GKAA COc1cc(-c2nc(CN(Cc3ccccc3)CC3CC3)c(C)o2)ccc1F 12051799 YYGXZVAGHFCSCM-UHFFFAOYSA-N 380.463 5.210 0 50 GKAA COc1ccc([C@H](C)N(C)Cc2nc(-c3ccc(OC)c(C)c3)oc2C)cc1 12710970 SLOXJPVEQWLWOV-INIZCTEOSA-N 380.488 5.169 0 50 GKAA Brc1ccc2c(c1)c1c3n2CCN(Cc2ccccc2)[C@@H]3CCC1 55031720 IWUMSIWXCHHAQK-HXUWFJFHSA-N 381.317 5.297 0 50 GKAA biogenic c1ccc(-c2ccc(-c3noc([C@H]4CC[C@H](Nc5ncccn5)CC4)n3)cc2)cc1 1775986779 YJTFPBWCWUYGAR-MEMLXQNLSA-N 397.482 5.332 0 50 GKAA Brc1ccc(-c2nn3cc(-c4ccccc4)c4c3n2CCCC4)cc1 636639 YBIMJJLVNZBYIW-UHFFFAOYSA-N 392.300 5.569 0 50 GKAA COc1ccc(C(=O)Nc2nc(-c3ccc(CC(C)C)cc3)cs2)c(OC)c1 655983 ZDTSGIZUBRCYQP-UHFFFAOYSA-N 396.512 5.278 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(OCc2ccccc2)cc1 947773 CHIGZQCNPQYRFX-UHFFFAOYSA-N 384.435 5.481 0 50 GKAA COc1cc(/C=C/C(=O)N[C@H](C)c2ccccc2)ccc1OCc1ccccc1 953805 GEZZVDGAYQOLRG-JRJUITNWSA-N 387.479 5.165 0 50 GKAA CC(=O)c1cccc(NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c1 1115090 QERAMIXOUXEQPM-UHFFFAOYSA-N 380.447 5.665 0 50 GKAA C[C@@H]1CC2=C(NC(=S)N[C@@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1 4497938 PADDBNBWCSSZHO-DWLVHXLISA-N 382.479 5.251 0 50 GKAA CCCCC[C@@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1 5821029 XMQKDOCUWFCMEJ-YPAWHYETSA-N 388.548 5.788 0 50 GKAA in-vitro COc1ccc(CN[C@H](C)c2cnn(-c3cccc(F)c3)c2C)c2ccccc12 11839045 BPFWDHSYOCIYLU-MRXNPFEDSA-N 389.474 5.332 0 50 GKAA CSc1ccccc1C(=O)[C@H]1CCCN(C(=O)Nc2ccc(C)c(C)c2)C1 11873416 GKNPJXDNMNLIJL-KRWDZBQOSA-N 382.529 5.152 0 50 GKAA O=C(CCc1nnc(-c2ccc(-c3ccccc3)cc2)o1)N1CCCCCCC1 12000141 WQZDYNCUJSKYLG-UHFFFAOYSA-N 389.499 5.129 0 50 GKAA Cc1ncsc1CCCNCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1 12301702 FSEJVTIRPFWTQF-UHFFFAOYSA-N 388.540 5.231 0 50 GKAA CCOc1ccc(-c2nc(CN3CCCC[C@@H]3c3nccs3)c(C)o2)cc1 12385624 GYLGIHHWJKGKGS-LJQANCHMSA-N 383.517 5.232 0 50 GKAA Cc1cccc(CSc2nnc(COc3ccc(C(C)(C)C)cc3)n2C)c1 17078009 LKCWJUJRIMTXNR-UHFFFAOYSA-N 381.545 5.292 0 50 GKAA CC(C)[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(-c2ccccc2)no1 1506417364 IYAALXRMGXZOSS-HSZRJFAPSA-N 385.467 5.219 0 50 GKAA c1ccc(-c2nc(NCc3cc(C4CCCC4)on3)c3ccsc3n2)nc1 1875339320 FEZFPQYBGJVCQP-UHFFFAOYSA-N 377.473 5.011 0 50 GKAA Cc1cc(Cl)c(-c2nc(-c3ccccc3OCC3CCCC3)no2)cc1C 2325817776 VWEHZNAQIPKBIN-UHFFFAOYSA-N 382.891 6.243 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc(Cl)ccc1Cl 632251 SEKRPJSPFULZMU-UHFFFAOYSA-N 381.646 5.863 0 50 GKAA CC[C@H](C)C(=O)Nc1ccc(-c2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 692808 GEVFGUDAKITLLH-INIZCTEOSA-N 397.478 5.446 0 50 GKAA O=C(Nc1nnc(CCc2ccccc2)s1)c1sc2ccccc2c1Cl 815477 PCFHSXURSXMQQD-UHFFFAOYSA-N 399.928 5.444 0 50 GKAA C[C@@H](Oc1ccc(Br)cc1)c1nc(-c2ccc(Cl)cc2)no1 1116880 KHVYIOWMYGWDRA-SNVBAGLBSA-N 379.641 5.293 0 50 GKAA Cc1nc(NCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 1142850 LLNMJFRPNLOECQ-UHFFFAOYSA-N 390.512 5.011 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 1212230 FVDRDZNZJHZZEE-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA CCOc1ccc(NC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 1411729 AEDBYXCCDIQFGA-UHFFFAOYSA-N 376.239 5.904 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Cl)c(Cl)c1 2056729 YIEDXDRNCIACBH-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA C1=C2C(c3ccccc3)=C(c3ccccc3)C(c3ccccc3)=C2c2ccccc21 2518983 FFICFPJEIOITOM-UHFFFAOYSA-N 380.490 7.619 0 50 GKAA COc1ccc(/C=C(/C(=O)NCCSC2CCCCC2)c2ccccc2)cc1 2818243 GGYCWEMCDZEQMW-PTGBLXJZSA-N 395.568 5.418 0 50 GKAA CC(=O)Nc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 2862123 BHWQVOGUZXAQBV-UHFFFAOYSA-N 378.284 5.819 0 50 GKAA O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccccc1-c1ccccc1 2869730 CFKMRCGCHYNTHF-UHFFFAOYSA-N 393.442 5.971 0 50 GKAA COc1cccc(Oc2ccc(-c3ccc(Oc4cccc(OC)c4)cc3)cc2)c1 3158706 GZOVLTNHLUGBMU-UHFFFAOYSA-N 398.458 6.955 0 50 GKAA biogenic Clc1ccc(-c2ccc([C@@H]3CC(c4ccccc4)=NN3c3ccccc3)o2)cc1 4158720 ISLBLCJIGPATEU-QHCPKHFHSA-N 398.893 6.956 0 50 GKAA CCOc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc(F)cc4)=NN23)cc1 12276078 VUSRMDMMSZSLNN-VWNXMTODSA-N 388.442 5.467 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN(C)[C@H](C)c1ccon1 12429455 YSRHOIWDVICOPL-MRXNPFEDSA-N 389.455 5.623 0 50 GKAA CC(C)c1ccc([C@@H]2CC(=O)c3cc4c(-c5ccccc5)nc(N)n4nc3C2)cc1 169681380 UENROUVBEUBQEK-IBGZPJMESA-N 396.494 5.015 0 50 GKAA Oc1nc(CN2CC[C@H]3CCCC[C@H]3C2)nc2sc(-c3ccccc3)cc12 253500479 JIGRSGHUWHGBCZ-WBVHZDCISA-N 379.529 5.076 0 50 GKAA Cc1ccc(S(=O)(=O)c2nc(C)sc2SCc2cccc(C)c2)cc1 1857800230 PWBZCLRIMDNYIX-UHFFFAOYSA-N 389.567 5.193 0 50 GKAA CCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1c2ccccc2C[C@@H]1C 1875303084 UYYLZUMSAWPIBR-KRWDZBQOSA-N 387.545 5.047 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1cnn(Cc2c(Cl)cccc2Cl)c1 1115232 OUIYJEBWTORNRI-UHFFFAOYSA-N 395.677 5.536 0 50 GKAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3ccccn3)nc3c(Cl)cccc23)C1 1459739 ILZDUUXMEGHOKV-HUUCEWRRSA-N 379.891 5.068 0 50 GKAA C[C@H]1C[C@H](C)CN(C(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)C1 1459812 WHTJUEZQSBSNAX-HOTGVXAUSA-N 378.903 5.673 0 50 GKAA COc1c(Cl)ccc(Cl)c1C(=O)NC1CCCCCCCCCCC1 1787716 ZKKHPIXZQSJLLF-UHFFFAOYSA-N 386.363 6.405 0 50 GKAA Cc1nnc(Nc2ccc3c(c2)nc(C)n3Cc2ccccc2)c2ccccc12 2296422 AQCAMPKAFYAOON-UHFFFAOYSA-N 379.467 5.388 0 50 GKAA CC[C@@H](C)c1ccc([C@@H](CC)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1 2789283 BNMPHXCQZIQITG-JLTOFOAXSA-N 397.902 5.841 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(Cl)c(Cl)c2)c1 2985511 NEVFYPWPTLPDCT-UHFFFAOYSA-N 397.327 5.299 0 50 GKAA C[C@H](Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)C(=O)OC1CCCCC1 4425341 LYCDBLVQPQEZCQ-INIZCTEOSA-N 392.451 5.103 0 50 GKAA CCCCN(CC)C(=O)Nc1ccc(C)c(NC(=O)N(CC)CCCC)c1 4776123 KVIANUJNAYSNBT-UHFFFAOYSA-N 376.545 5.303 0 50 GKAA CCCCCCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O 5502477 QVGKRHKGPQGZMS-UHFFFAOYSA-N 379.481 5.898 0 50 GKAA C[C@H](CCC(=O)Nc1cccc(Cl)c1)CC(=O)Nc1cccc(Cl)c1 6795398 BVHLXIPMSORKCE-CYBMUJFWSA-N 379.287 5.377 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCCC[C@@H]1CCc1cccc(O)c1 12586800 SJNYHXZYHUBYLG-LJQANCHMSA-N 382.529 5.404 0 50 GKAA Cc1cccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)c1 13329369 PQRWYEQIFWTULA-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(OC)cc3)nc21 20603532 XSOBLUYZELJIGK-JTQLQIEISA-N 391.443 5.038 0 50 GKAA CCCC[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccc4ccccc34)=NN12 25572969 UVWIZQWWJMKJEP-VWNXMTODSA-N 390.914 6.553 0 50 GKAA COc1ccc2ccccc2c1CN1CCN2CCC[C@@H]2[C@@H]1C1CCCCC1 33546765 MWLFQZZXBICIMK-NOZRDPDXSA-N 378.560 5.077 0 50 GKAA CN1CCc2ccccc2[C@]12C[C@H](c1ccccc1)c1c(ccc3ccccc13)O2 71769189 AQKKAFOHJNMXGQ-UFHPHHKVSA-N 391.514 6.095 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cccc(C(F)(F)F)c1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]21 141876309 MTSJXIFTQHGXLS-QVSQXXKZSA-N 387.401 5.700 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(F)nc1 169794540 VLMHLVKGRNNZQF-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[P@](=O)(NC(C)(C)C)c1ccc(N(C)C)cc1 263621510 GPRZNBVSDQKTAI-SCYNSUNISA-N 394.540 5.437 0 50 GKAA CCOC(=O)c1ccc(NC(=O)Nc2ccc(Nc3ccccc3)cc2)cc1 640924 UZIHOTVZCOOSDZ-UHFFFAOYSA-N 375.428 5.251 0 50 GKAA Cc1cc2nc3n(c2cc1C)C(=O)[C@@H]1C2c4ccccc4C(c4ccccc42)[C@H]31 843933 WYWPGAHRWQEBNN-STTLMXHVSA-N 376.459 5.298 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2C)cc1Br 943526 DCUGKUURPNJILU-VQHVLOKHSA-N 380.669 5.071 0 50 GKAA O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(N2CCCC2)cc1 1138917 PJICEGPBOBJAAP-UHFFFAOYSA-N 399.705 5.265 0 50 GKAA O=C(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1cccc(Cl)c1 1782063 LYNKXMICPDXFOZ-UHFFFAOYSA-N 376.795 5.333 0 50 GKAA biogenic O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1ccc(Br)cc1 2868703 GMGUKBZRXQUVRL-UHFFFAOYSA-N 395.252 5.037 0 50 GKAA O=c1oc2cc(OCc3ccccc3Br)ccc2c2c1CCCC2 2995512 PUIFXNAFDCXQRE-UHFFFAOYSA-N 385.257 5.013 0 50 GKAA c1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccncc3)c(-c3ccccc3)c2)cc1 4114522 DBJXPZYJXLRNPZ-UHFFFAOYSA-N 399.517 6.418 0 50 GKAA O=C(CCc1ccc(-c2ccc(Cl)cc2)o1)Nc1c(Cl)cccc1Cl 4541814 FWPGNKNYOSCFPM-UHFFFAOYSA-N 394.685 6.478 0 50 GKAA COC(=O)c1c(NC(=S)NC2CCCCCCC2)sc2c1CC[C@H](C)C2 6202340 NQUGOYNDRXXRBQ-ZDUSSCGKSA-N 394.606 5.059 0 50 GKAA Cc1ccc(/N=c2\scc(-c3ccc(Br)cc3)n2C)cc1Cl 15746310 XLRQXNAZBDFCQL-JZJYNLBNSA-N 393.737 5.710 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc(-c2cc3ccccc3oc2=O)c(Cl)c1 16400038 PVQTVVFPSSXJOW-UHFFFAOYSA-N 389.838 5.295 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4F)c3n2)cc1 20615484 LWHVLPLNUKNZSX-UHFFFAOYSA-N 385.364 5.862 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3cc(Cl)ccc23)c2ccccc21 71746322 AICJARHUOUQZSH-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro O=C(Nc1ccc2cc[nH]c2c1)N1CCO[C@H](c2ccc(Cl)c(Cl)c2)C1 194302785 ZDUUXLQBAIBLNX-SFHVURJKSA-N 390.270 5.080 0 50 GKAA C1=C(c2ccccc2)c2ccccc2[C@@H]2C=C(c3ccccc3)[C@@H]3CCCC[C@@H]3[C@@H]12 253588580 IUIOSELIDULZPF-YSSKZCQZSA-N 388.554 7.735 0 50 GKAA FC(F)(F)c1cccc(-c2cnc(-c3ncc(C(F)(F)F)cc3Cl)[nH]2)c1 263639827 KSONDMXJAKVLEO-UHFFFAOYSA-N 391.702 5.830 0 50 GKAA CN(C(=O)c1cc(-c2cccc(Cl)c2)no1)[C@H]1CCCC[C@H]1C(F)(F)F 408516961 HBRXBLSHKOEXGA-HIFRSBDPSA-N 386.801 5.188 0 50 GKAA C[C@H]1CCc2c(sc3ncnc(S[C@@H](C)C(=O)OCc4ccccc4)c23)C1 645421 BYLHQTYICVHVFS-KBPBESRZSA-N 398.553 5.040 0 50 GKAA Cc1ccc(OCC(=O)Oc2ccc(C(C)(C)C)cc2)c(Br)c1 672587 MNDAHWYYCDQVIP-UHFFFAOYSA-N 377.278 5.039 0 50 GKAA Cc1ccc(C)c(OCC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)c1 1109286 OMWUYLXVUWACFK-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA COc1ccc(-c2nc3cc(NC(=O)c4ccc(Cl)cc4)ccc3o2)cc1 1158522 PXUOZNZMZOKQNZ-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA Nc1c(C(=O)c2ccccc2)sc2nc(-c3ccccc3)c3c(c12)CCCC3 2072521 KYYLXTLSSDAORU-UHFFFAOYSA-N 384.504 5.655 0 50 GKAA CC(=O)c1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 2814010 LKNZHFHYGSEXNN-UHFFFAOYSA-N 399.425 5.133 0 50 GKAA COc1c(Cl)cc(Cl)cc1C(=O)Nc1ccc(CN2CCCCC2)cc1 2841090 NPKDDVMQSKZDNJ-UHFFFAOYSA-N 393.314 5.240 0 50 GKAA CC(C)(C)c1nnc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1 4522773 KNVXXUYZHQCJPS-UHFFFAOYSA-N 388.496 5.303 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCCC[C@@H]2C)sc2c1CCCCCC2 5979964 LFPUQKJUSAWUSP-AWEZNQCLSA-N 394.606 5.155 0 50 GKAA CSc1ccc(CN2CCC[C@@H](CCC(=O)Nc3ccccc3F)C2)cc1 12112176 HHTPTPCWCRDADW-KRWDZBQOSA-N 386.536 5.179 0 50 GKAA COc1ccccc1-c1nc(CN2CCC[C@H](c3cccc(C)c3)C2)c(C)o1 19884838 QQUIKEOGZJYBSM-FQEVSTJZSA-N 376.500 5.347 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)cc1 20602816 SJWWYODWIOSTBJ-UHFFFAOYSA-N 393.437 5.710 0 50 GKAA CC1=C2CC[C@H]3[C@@H]4CC[C@@H](C(=O)c5ccc(F)cc5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 25666339 WNGRBEAUTJGOIR-ZCQFWUSASA-N 380.547 6.978 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccc(F)cc1)[C@@H]1c2ccccc2Oc2ccc(Cl)cc21 36008634 DSIRTSPYAAKFHY-FGZHOGPDSA-N 394.829 5.805 0 50 GKAA C[C@H](Cn1cccn1)n1cnc(-c2ccccc2)c1-c1cnc2ccccc2c1 65406345 JBIQQAGBUOHVEF-GOSISDBHSA-N 379.467 5.223 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(C=NO5)[C@H]3CC[C@]12C 253614905 HDHGWPLBZGZAAW-QWGCIYLDSA-N 399.663 7.472 0 50 GKAA O=C(C[C@H](c1ccsc1)n1cccc1)Nc1nc(-c2cccs2)cs1 263587378 GGAPMUWDKWYKNW-OAHLLOKOSA-N 385.539 5.353 0 50 GKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC[C@@H](C)O 575419602 YYWKDWHNOALABR-BSBZWLAMSA-N 385.592 5.961 0 50 GKAA in-vitro Cc1ccc(-c2cc(C(=O)OC[C@@H](C)C(C)C)c3cnn(C(C)C)c3n2)cc1 1875341214 LEHJKCZRQSRVOQ-QGZVFWFLSA-N 379.504 5.437 0 50 GKAA CC[C@H](NCc1cn(C2CCCCC2)nc1C)c1ccc(OC2CCCC2)cc1 1875357591 MTNWRJBQJNKJFU-VWLOTQADSA-N 395.591 6.259 0 50 GKAA CSCCCCCCC(=O)Nc1cc(Br)c(F)cc1Cl 2325853639 XGOPYBUMMINTDX-UHFFFAOYSA-N 382.726 5.494 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4ccccc4F)ccc3O)oc2cc1C 817465 FZOCVMRLSUTCME-UHFFFAOYSA-N 376.387 5.209 0 50 GKAA COc1cccc(C(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)c1 828039 QTZNEYBVTZQBIX-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA Cc1cc(C)nc(SCC(=O)N2c3ccccc3Sc3ccccc32)n1 856950 OPDQVFVHGUEYLL-UHFFFAOYSA-N 379.510 5.015 0 50 GKAA biogenic CCOc1cccc(-c2cc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c3ccccc3n2)c1 999516 WXSMPQVNAJHCGM-QZTJIDSGSA-N 388.511 5.419 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)COc4ccccc4)c3C)nc2c1 1212916 DUGKNEUQEJXPMB-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA COc1ccc(NC(=O)C[C@H](c2ccccc2)c2ccc(OC(C)C)cc2)cc1 1321634 NYQZDJBSIDBENP-XMMPIXPASA-N 389.495 5.643 0 50 GKAA biogenic O=C1CSC2=NC3=C(CCc4ccccc43)[C@H](c3cccc4ccccc34)N12 1411864 CFAFOWJFQKLIQR-QHCPKHFHSA-N 382.488 5.183 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1cc(C(F)(F)F)ccc1Cl 1446617 AMADTSPKSQEMIH-UHFFFAOYSA-N 398.595 5.683 0 50 GKAA CC(C)COC(=O)c1cc(-c2ccc(Br)cc2)nc2ccccc12 2078788 VPCXUCFHDZOZGV-UHFFFAOYSA-N 384.273 5.477 0 50 GKAA O=C(NCCSC1CCCCC1)c1ccc(CSc2ccccc2)cc1 2817287 XOSKHBKLHNKMKX-UHFFFAOYSA-N 385.598 5.775 0 50 GKAA COc1ccc(Br)cc1CNc1cc(-c2ccccc2)ccc1OC 2894003 MCBQYQZQQONLFG-UHFFFAOYSA-N 398.300 5.745 0 50 GKAA CCN(CC)CCNc1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12 4541726 YQIOMUZCWRPRCV-UHFFFAOYSA-N 375.560 5.953 0 50 GKAA O=C(Nc1ccccc1NC(=O)[C@@H]1C[C@@H]1c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1 4902332 FCSRKPVDUOXADR-GXRSIYKFSA-N 396.490 5.171 0 50 GKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc2c(s1)CC[C@@H](CC)C2 6489858 UCIQSUCBUBTEGB-GFCCVEGCSA-N 391.558 5.316 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC(C)CC1 6844329 XWUYNMIXABZFHE-UHFFFAOYSA-N 388.558 5.021 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(O)cc4)nc32)cc1 20604701 VWPBWTBWBOCVET-UHFFFAOYSA-N 399.372 5.129 0 50 GKAA COc1ccc(C2=C(Oc3cccc(C)c3)c3ccc(OC)cc3[S@]2=O)cc1 248004834 VCLMFABCCMMMHP-MUUNZHRXSA-N 392.476 5.038 0 50 GKAA FC(F)(F)c1cnc(Sc2nc(Cl)cc(C(F)(F)F)n2)c(Cl)c1 261494896 QULKGNXBIVRLPX-UHFFFAOYSA-N 394.127 5.367 0 50 GKAA CO[C@@H]1CCC[C@@]12CCCN(c1cc(C)nc3ccc(C(F)(F)F)cc13)C2 1704353008 IINLIHCRALCKQW-UXHICEINSA-N 378.438 5.348 0 50 GKAA O=C(Nc1ccc2[nH]c(-c3ccc(Cl)cn3)nc2c1)c1csc(Cl)c1 1875343056 OQANKBFRYVNYPG-UHFFFAOYSA-N 389.267 5.246 0 50 GKAA Cc1ccc([C@@H](CC(=O)N[C@H](C)Cc2ccccc2)c2ccccc2)c(O)c1C 1317919 JTDNBHFWYNTDGV-DVECYGJZSA-N 387.523 5.278 0 50 GKAA biogenic Cc1cccc(C(=O)Nc2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1 2029452 JVVOAQXHGISYMH-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(=O)n2-c2c(Cl)cccc2Cl)cc1 2248739 CVENUOFHWFWRND-UHFFFAOYSA-N 381.262 5.668 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 4650862 LGVNWHPVQNIFTG-UHFFFAOYSA-N 387.936 5.908 0 50 GKAA CC[C@@](C)(c1ccccc1)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 4788659 IBQFNHDYONCBIR-DHLKQENFSA-N 388.463 5.651 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1)c1cccc(I)c1 5091165 BVYBXSNXHBJKMR-UHFFFAOYSA-N 399.231 5.211 0 50 GKAA Cn1c(Cc2ccc(Cl)cc2)nnc1SCc1cccc2ccccc12 10299835 NBWAXQAFBSEQJC-UHFFFAOYSA-N 379.916 5.505 0 50 GKAA CC(=O)Nc1ccc(CN2CCCCC[C@H]2c2cc(-c3cccs3)on2)cc1 12185585 VURMILXEHPHQJE-FQEVSTJZSA-N 395.528 5.479 0 50 GKAA COc1cc(OC)c(NC(=O)c2ccc(-c3ccccc3Cl)o2)cc1F 120623506 VUYNVQIJCKOMTJ-UHFFFAOYSA-N 375.783 5.009 0 50 GKAA COc1ccc(C2=C(Oc3cccc(C)c3)c3ccc(OC)cc3[S@@]2=O)cc1 248004822 VCLMFABCCMMMHP-NDEPHWFRSA-N 392.476 5.038 0 50 GKAA CCC[C@@H](OC(=O)c1nn(-c2cccc(C(C)C)c2)cc1O)c1ccccc1 1875343489 KVTKKIVOTSTQOF-OAQYLSRUSA-N 378.472 5.400 0 50 GKAA CCC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1OC 707128 PDMYFFWFBFXATM-DMDCLOPFSA-N 397.518 5.957 0 50 GKAA Cc1cc(Cl)ccc1OCc1nc(-c2ccc(Br)cc2)no1 1124462 GRNCOKUPTVTKJU-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(C(=O)Nc3cccc4ccccc34)c2)cc1 1186739 PAUQMBPBMYRNKA-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA COc1cc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc(OC)c1OC 1219768 HQRXJYKGUASHGB-UHFFFAOYSA-N 392.480 5.498 0 50 GKAA O=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(Cl)cc2)cc1 1470258 SBKJJZTZCRRQFP-UHFFFAOYSA-N 388.854 5.584 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(C)nn(-c4ccccc4)c3n2)cc1C 2733882 IZINWVSPJXNKPU-UHFFFAOYSA-N 381.401 6.032 0 50 GKAA COc1ccc([C@H]2Nc3ccc(Br)cc3[C@H](c3ccccc3)O2)cc1 2834568 ZBUDZWZSXNSUKI-SFTDATJTSA-N 396.284 5.688 0 50 GKAA O=C(C[C@@H](NCc1ccc(Cl)cc1)C(=O)O)c1ccc(C2CCCCC2)cc1 4118415 RVYGDARILBXHBS-OAQYLSRUSA-N 399.918 5.204 0 50 GKAA Brc1ccc(-c2noc(C(c3ccccc3)c3ccccc3)n2)cc1 4591147 QYGOHBRFMDULNH-UHFFFAOYSA-N 391.268 5.679 0 50 GKAA CCC(=O)Oc1ccc([C@@H](CC)[C@@H](CC)c2ccc(OC(=O)CC)cc2)cc1 12418873 HZLYMVNJKHJFRO-SZPZYZBQSA-N 382.500 6.005 0 50 GKAA biogenic CCCC[C@@H](CC)COC(=O)CCCCCCC(=O)OC[C@H](CC)CCCC 33986372 FTALILOVQKMLBH-FGZHOGPDSA-N 398.628 6.846 0 50 GKAA in-vitro Brc1ccc([C@H](SCCN2CCCC2)c2ccccc2)cc1 96026418 NWCVMDHJOUQBLY-LJQANCHMSA-N 376.363 5.368 0 50 GKAA Brc1ccc(-n2nc(-c3ccoc3)nc2CC2=CCCCC2)cc1 1875348017 FVUJQUHFVVPZPO-UHFFFAOYSA-N 384.277 5.333 0 50 GKAA Cc1cc(C)c(C)c(OCC(=O)Nc2ccc(OCc3ccccc3)cc2)c1 1118937 CYHNIQKXQWEGQI-UHFFFAOYSA-N 375.468 5.208 0 50 GKAA CCc1ccccc1NC(=O)COc1ccc2ccccc2c1Br 1123951 KBWATDBTOFSURO-UHFFFAOYSA-N 384.273 5.182 0 50 GKAA Cc1cc(NC(=O)c2cc(-c3ccc(OC(C)C)cc3)nc3ccccc23)no1 2762656 WBZRHYRXZZAKOM-UHFFFAOYSA-N 387.439 5.238 0 50 GKAA Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1sc2ccccc2c1Cl 2766920 ZYJUBPJCFSKWKD-UHFFFAOYSA-N 395.915 5.669 0 50 GKAA O=C(NCCSc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 2801071 FLQAPDUMMGXSLX-UHFFFAOYSA-N 375.708 5.561 0 50 GKAA CCC[C@H](C)c1nnc(NC(=O)C2c3ccccc3Oc3ccccc32)s1 2865450 JOHHXPAXPIQBIF-ZDUSSCGKSA-N 379.485 5.318 0 50 GKAA CCOC(=O)c1cnc2c(C)cccc2c1Nc1ccc(OC(F)(F)F)cc1 4054105 APNRLEKVVMSYBM-UHFFFAOYSA-N 390.361 5.362 0 50 GKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4911142 HQUOVSTUKSJFHN-HNNXBMFYSA-N 399.918 5.769 0 50 GKAA CC(=O)OCC[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 5283637 HLUAZEGAGONKFG-UHFFFAOYSA-N 394.494 5.538 0 50 GKAA CC(C)c1ccc(COc2ccc3occ(-c4cc5ccccc5o4)c3c2)cc1 253407130 JOERKLNBYRJESD-UHFFFAOYSA-N 382.459 7.548 0 50 GKAA biogenic CCOc1ccc(Nc2nc(-c3ccc(CC)cc3)c(CC(=O)O)s2)cc1 658167 IMXQVGFAHUPQJW-UHFFFAOYSA-N 382.485 5.142 0 50 GKAA O=C(CCc1ccccc1)Nc1ccc2oc(-c3ccccc3Cl)nc2c1 1130883 FFGMTJCIMPKPAS-UHFFFAOYSA-N 376.843 5.720 0 50 GKAA CCOc1ccc(C(=S)N2CCC(Cc3ccccc3)CC2)cc1OCC 1426979 TUJUGJWVLOVYBV-UHFFFAOYSA-N 383.557 5.114 0 50 GKAA COc1ccc(OCCCC(=O)Oc2ccc(OCc3ccccc3)cc2)cc1 1904162 KZLHFGRQLZJVAM-UHFFFAOYSA-N 392.451 5.039 0 50 GKAA CCCCCOC(=O)[C@H](C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1 4105395 YTRRLRILJSLFDB-HNNXBMFYSA-N 391.870 5.248 0 50 GKAA C[C@@H]1CCCN(C(=O)CSc2c3c(nc4cc(Cl)ccc24)CCCC3)C1 4901451 XHABMOLYNWHYSL-CQSZACIVSA-N 388.964 5.118 0 50 GKAA CSc1cccc(NC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)c1 13331492 BCDJFAZXDITJQN-UHFFFAOYSA-N 380.517 5.223 0 50 GKAA CC(=O)Nc1ccc(OCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1 45068627 AGKVTABMPOKHLN-UHFFFAOYSA-N 383.394 5.048 0 50 GKAA O=C(NCc1cccc(Cl)c1)N1CCC[C@H]1c1ccccc1C(F)(F)F 1875306097 SAACGAHRTSJQFG-KRWDZBQOSA-N 382.813 5.406 0 50 GKAA O=C(NC[C@@H]1CC[C@@H](c2ccccc2)C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866318 HFBPHKGKHAANHB-KREFBHGWSA-N 382.935 5.469 0 50 GKAA O=C(Nc1ccc(Cl)cn1)c1cccc(COc2cccc3ccccc23)c1 998900 WHMQSUNPJKYUTQ-UHFFFAOYSA-N 388.854 5.720 0 50 GKAA CCOc1ccc(-n2c(SCc3ccccc3)nnc2-c2cccnc2)cc1 1088898 RSGDCMSTLDPCKX-UHFFFAOYSA-N 388.496 5.020 0 50 GKAA O=C(N[C@@H](c1ccccc1)c1ccccc1Br)c1ccc(F)cc1 1114198 VDECAZNWVOECRD-IBGZPJMESA-N 384.248 5.108 0 50 GKAA O=C(Nc1ccc(Br)cc1)c1c2c(nc3ccccc13)CCCC2 1155694 KFWRHUILUFLZBJ-UHFFFAOYSA-N 381.273 5.128 0 50 GKAA O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1Sc1ccc(Cl)cc1 2505814 SOPCTZKGMWETOI-UHFFFAOYSA-N 390.895 6.156 0 50 GKAA O=C(CCNc1ccc(-c2ccccc2)cc1)c1ccc(Br)cc1 2870201 QHWSQDSQGDRONJ-UHFFFAOYSA-N 380.285 5.801 0 50 GKAA CCCOc1cccc(C(=O)Nc2nnc(SCc3ccccc3C)s2)c1 2872330 WXOVRIAXFHCYCF-UHFFFAOYSA-N 399.541 5.180 0 50 GKAA CCOc1ccccc1OCCOCCOc1c(C)cc(Cl)cc1Cl 2984772 POEHQYSQOYZAET-UHFFFAOYSA-N 385.287 5.175 0 50 GKAA CCOC(=O)c1ccc(NC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)cc1 4891256 IMVSRABGNPTTCZ-UHFFFAOYSA-N 384.520 5.124 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccc(C)c(F)c3)cc2)n1 64801410 MERPJIPTFYXXMX-UHFFFAOYSA-N 394.454 5.052 0 50 GKAA Cc1cc(C)c(NC(=O)CNC(=O)c2csc(C3CCCCC3)c2)c(C)c1 2325840512 CXTOCJWBQKAJQN-UHFFFAOYSA-N 384.545 5.090 0 50 GKAA O=C(c1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1)c1cccs1 643465 UQDPSPYBLDAJTQ-UHFFFAOYSA-N 377.799 5.163 0 50 GKAA O=C(/C=C/c1cccs1)Nc1cccc(NC(=O)/C=C/c2cccs2)c1 673495 ODPIMKJIKXXFIG-GFULKKFKSA-N 380.494 5.113 0 50 GKAA CC(C)Oc1ccccc1-c1cc(C(=O)O)c2cc(Br)ccc2n1 685698 WCOKPTKINORRTP-UHFFFAOYSA-N 386.245 5.150 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 935612 RKUJZBDKBOOHDO-MRXNPFEDSA-N 395.886 5.730 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1 990010 MVBFKAZQEGFKNW-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA CCC[C@H](C)c1nnc(NC(=O)c2c(-c3ccccc3Cl)noc2C)s1 1049158 ZYQGJWCQJBIZMV-JTQLQIEISA-N 390.896 5.311 0 50 GKAA CC(=O)Nc1ccc2nc(SCc3c(C)cc(C)c(C(C)=O)c3C)sc2c1 1126048 JJJZECSWNIZTKW-UHFFFAOYSA-N 398.553 5.675 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3nc4cc(C(C)C)ccc4o3)c2)cc1 1154841 QLVMMBSAZJCUJI-UHFFFAOYSA-N 386.451 5.879 0 50 GKAA O=C(CSc1ccc(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl 1205717 AIJAJNXPAIXEDH-UHFFFAOYSA-N 381.111 6.031 0 50 GKAA O=C(Cn1c(SCc2ccccc2)nc2ccccc21)Nc1ccc(F)cc1 1440509 QIJHXBUOCMHVLL-UHFFFAOYSA-N 391.471 5.106 0 50 GKAA CCc1ccc([C@H](C)NC(=O)c2ccccc2SCc2ccc(F)cc2)cc1 2999917 BOVLRXJWOVYTON-KRWDZBQOSA-N 393.527 6.171 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(nc3ccccc32)N1 4742043 OZGZDEOGMTZXBQ-QFIPXVFZSA-N 398.441 5.103 0 50 GKAA Cc1cccc(-n2cc(CN(C)[C@@H](C)c3ccon3)c(-c3cccc(F)c3)n2)c1 12057211 WYWWSFHVSWCUOF-KRWDZBQOSA-N 390.462 5.168 0 50 GKAA CC(C)c1csc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)n1 12314224 FCMUMQWFRIPPAN-GOSISDBHSA-N 398.551 5.395 0 50 GKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3cccs3)cc(C(F)F)c12 20602760 SPNUNUDFCNPRGD-UHFFFAOYSA-N 389.858 6.108 0 50 GKAA COc1cc(-c2ccc(SC)cc2)cc2c1OCCN(Cc1ccccc1)C2 55284253 HJEBIZVXWFEEHX-UHFFFAOYSA-N 391.536 5.479 0 50 GKAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCCC[C@H]1c1cccnc1 95385029 YMSIOYCYPIBNBO-DEOSSOPVSA-N 394.478 5.059 0 50 GKAA biogenic CCN(Cc1ccc(C(=O)N(C)C)cc1)C(=O)C[C@H](C)c1ccc(C(C)C)cc1 119594658 SKXAWYQHZOKFHF-IBGZPJMESA-N 394.559 5.054 0 50 GKAA CC(C)(C)OC(=O)Nc1ccc(Br)c(OCc2ccccc2)c1 409444194 TWGHCNIJISVYCZ-UHFFFAOYSA-N 378.266 5.375 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2nccc(C)c2c1 2325842122 OSZBTLOATDRXOF-UHFFFAOYSA-N 381.479 5.716 0 50 GKAA Cc1cccc(C)c1N(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1 1079368 INLOPAAHHQESCQ-UHFFFAOYSA-N 385.916 5.352 0 50 GKAA CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Oc3ccc(OC)cc3)ccc21 1112686 SZARPCVOYDXJTE-INIZCTEOSA-N 388.467 5.229 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC 1159361 KXAAVHRLQFMYLS-UHFFFAOYSA-N 384.435 5.171 0 50 GKAA CCOC(=O)c1c(-n2cccc2)c2ccccc2n1Cc1ccc(Cl)cc1 1400594 QODQVGMZWGIRFR-UHFFFAOYSA-N 378.859 5.310 0 50 GKAA Clc1ccc(CSc2nnc(SCc3ccccc3)s2)cc1Cl 1805369 KGKYQEZICXBNRZ-UHFFFAOYSA-N 399.393 6.430 0 50 GKAA COc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1 4811057 JBOZAMBUQYKIHA-UHFFFAOYSA-N 377.528 5.333 0 50 GKAA O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1cccc(Cl)c1Cl 5949168 TXUJZPSOBGXQIS-UHFFFAOYSA-N 399.233 5.760 0 50 GKAA Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@H]2C)cc1 12285434 MEOYCLBXIFPJAP-XMSQKQJNSA-N 392.524 5.136 0 50 GKAA CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)C1 12359362 NJLYZISHBSABMZ-UHFFFAOYSA-N 390.615 7.936 0 50 GKAA Cc1oc(-c2cc(F)ccc2F)nc1CN(C)Cc1cccc(C(F)(F)F)c1 12704951 RWDWUCVKOCFRJF-UHFFFAOYSA-N 396.359 5.579 0 50 GKAA CCC[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 19798940 LZBHSVAGOMLYBQ-PBHICJAKSA-N 377.307 5.180 0 50 GKAA CC[C@H](NC(=O)c1ccc(OCc2c(C)noc2C)cc1)c1ccc(C)cc1 20616357 AUVUESRERVXGQX-QFIPXVFZSA-N 378.472 5.060 0 50 GKAA CC[C@H](F)CCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21 96024516 KHHVRLVERWQVQC-KRWDZBQOSA-N 376.431 5.547 0 50 GKAA in-vitro CCCC[C@@H](CC)CP(=O)(C[C@H](CC)CCCC)C[C@H](CC)CCCC 100964747 RKJGHINMWRVRJW-WXFUMESZSA-N 386.645 8.999 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@@]12C 257349086 LJSXUKQWGACPQQ-JAFXXSQISA-N 388.680 7.613 0 50 GKAA Cc1ccc(CSc2ccccc2NC(=O)N2CCC[C@@](C)(O)CC2)cc1 299786427 XIHCXYZAJYWLHP-JOCHJYFZSA-N 384.545 5.056 0 50 GKAA CC(C)[C@H]1COC(c2cccc3c2oc2c(C4=N[C@@H](C(C)C)CO4)cccc23)=N1 1772768979 RDRRYQTYNUBTGN-WOJBJXKFSA-N 390.483 5.189 0 50 GKAA O=C(NCc1cccc(Cl)c1)N1CCC[C@@H]1c1ccccc1C(F)(F)F 1875306098 SAACGAHRTSJQFG-QGZVFWFLSA-N 382.813 5.406 0 50 GKAA COc1ccc(Oc2coc3cc(OCc4ccc(F)cc4)ccc3c2=O)cc1 942572 VKMZDPMBXDRBJW-UHFFFAOYSA-N 392.382 5.312 0 50 GKAA biogenic O=C(NCC1(c2ccccc2)CCCC1)c1ccc(NC(=O)c2ccccc2)cc1 1109489 YTLLNAQKWBSCAW-UHFFFAOYSA-N 398.506 5.181 0 50 GKAA COc1ccc2c(c1)[C@@H]([C@H](C(C)=O)C(=O)c1ccc(F)cc1)c1ccccc1O2 1110313 OYEXVKZVJRZALD-GOTSBHOMSA-N 390.410 5.160 0 50 GKAA Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)ccc1Br 1192012 WCYHTTNDAGQXEC-UHFFFAOYSA-N 394.268 5.634 0 50 GKAA O=C(NCc1ccc(Cl)cc1Cl)/C(=C\c1ccccc1)c1ccccc1 2749410 NFUFGCYXIYTWJD-MOSHPQCFSA-N 382.290 5.850 0 50 GKAA COc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@@H](c3cccs3)C2)c1 5055143 RNZOHZBLIKWNBH-LJQANCHMSA-N 396.899 5.402 0 50 GKAA O=C(Nc1ccccc1Br)NC(c1ccccc1)c1ccccc1 13746051 IJOGJBNZZIXIHU-UHFFFAOYSA-N 381.273 5.360 0 50 GKAA O=C(Nc1ccc(Cl)cc1)[C@H]1CC=CC[C@H]1C(=O)Nc1ccc(Cl)cc1 18029460 XLJYVXKBSGBOFL-HDICACEKSA-N 389.282 5.153 0 50 GKAA O=C1[C@]2(C[C@H]2c2ccccc2)CN(Cc2ccccc2)C[C@@]12C[C@@H]2c1ccccc1 38199320 MXOGLMLNAHOAEG-QEFMBMMRSA-N 393.530 5.419 0 50 GKAA COc1ccc([C@@H]2C[C@@H]3CC[C@H](C2)N3Cc2nc(-c3ccco3)oc2C)cc1 102012019 CYDGAVSVEPHMNN-REPLKXPHSA-N 378.472 5.162 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cncc(F)c1 169822260 JVQSRANXWHNNRM-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA Nc1c2c(nc3oc(-c4ccccc4Cl)cc13)C[C@H](c1ccccc1)CC2=O 253495671 NEKASRPRKJDKRO-AWEZNQCLSA-N 388.854 5.643 0 50 GKAA CSCC[C@H](NC(=O)Nc1cccc2ccccc12)c1nc2ccccc2[nH]1 263587998 NVGZUXFSGZMANG-FQEVSTJZSA-N 390.512 5.332 0 50 GKAA Cc1c(Br)cncc1NC(=O)c1csc(C2CCCCC2)c1 2325840561 GEKFDGOXSXXGNM-UHFFFAOYSA-N 379.323 5.514 0 50 GKAA COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1cccs1 689023 ZXBUNMMSJVCQCW-UHFFFAOYSA-N 393.489 5.669 0 50 GKAA Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)n1c(C)nc2ccccc21 898153 YPTKBDONQUXQLH-UHFFFAOYSA-N 386.238 5.303 0 50 GKAA c1ccc(Oc2cccc(CSc3nnc4sc5ccccc5n34)c2)cc1 949149 DUTWNTQSLXXYOS-UHFFFAOYSA-N 389.505 6.029 0 50 GKAA Cc1cc(OCc2nc(-c3ccc(Cl)cc3)no2)ccc1Br 1096041 ZCYLSWSEONZYRJ-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1 1180490 NTJNMYWJIRQDPT-UHFFFAOYSA-N 380.658 6.468 0 50 GKAA CCOC(=O)c1cnc(-c2ccccc2)nc1Oc1ccc(Cl)c(Cl)c1 1386416 FNZTWTLUGJRICZ-UHFFFAOYSA-N 389.238 5.419 0 50 GKAA Cc1cccc(C(=O)Nc2ccc3oc(-c4ccc(Cl)c(Cl)c4)nc3c2)c1 2052778 GQRXKRZINAYXOH-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1ccc(N[C@@H]2C[C@@H](C)N(C(=O)c3ccc(F)cc3)c3ccc(C)cc32)cc1 2059433 VYUJSNPJDQYXJO-WZONZLPQSA-N 388.486 6.035 0 50 GKAA O=C(Nc1ccc(Nc2ccccc2)cc1)C(c1ccccc1)c1ccccc1 2132055 UYZZFJFLXAJFEW-UHFFFAOYSA-N 378.475 6.201 0 50 GKAA O=C(Nc1ccc(-c2ccccc2)cc1)c1ccccc1NC(=O)C(F)(F)F 2821145 COWUYQMDZVSCKH-UHFFFAOYSA-N 384.357 5.107 0 50 GKAA S=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2cccc(Cl)c2)CC1 2856840 VSEDDWPWYTUSQG-UHFFFAOYSA-N 392.955 5.505 0 50 GKAA CCCSc1nnc2c(n1)O[C@H](c1cc(C)ccc1C)Nc1ccccc1-2 2911914 BTDUVDZCDNUSOC-LJQANCHMSA-N 378.501 5.161 0 50 GKAA CCC[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1cccc(C)c1 3666961 PZMULTNJAJQBLJ-XWPUUTJGSA-N 381.519 6.257 0 50 GKAA Cc1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2cccc(Cl)c2)cc1 5061462 CHRPCIRKGACBLG-KGENOOAVSA-N 390.870 5.058 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)s1 20602992 HOLOSZNRVUHPNI-UHFFFAOYSA-N 399.441 6.412 0 50 GKAA O=C(Nc1ccc(OC(F)F)cc1)N(Cc1ccccn1)C1CCCCC1 96151737 MTINGTJJBHZLBA-UHFFFAOYSA-N 375.419 5.050 0 50 GKAA Clc1ccc(-c2cs/c(=N/Cc3ccccc3)n2-c2ccccc2)cc1 100396441 KYGWERWILNLPLH-ZNTNEXAZSA-N 376.912 5.960 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C(=O)CCC[C@]4(C)[C@H]3CC[C@]12C 257346672 DLLMWILXSWQKHZ-MCFZVKJISA-N 386.664 7.677 0 50 GKAA CCCCOC(=O)c1cc([C@H]2C[C@@H]3CCCC[C@@H]3C2)c2cc(F)cc(F)c2n1 261508542 ULVMZIWQQKNVAW-MUJYYYPQSA-N 387.470 6.154 0 50 GKAA O=C(Nc1cc2c(cc1C(=O)O)CCC2)OCC1c2ccccc2-c2ccccc21 1857783425 NUAVBQSPGIOWTE-UHFFFAOYSA-N 399.446 5.235 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2O)n([C@H](C)c2ccc(C(C)C)cc2)n1 1875342738 FNBOXIPLHDMAOW-MRXNPFEDSA-N 378.472 5.165 0 50 GKAA CN(C(=O)CC12CCC(CC1)C2)[C@@H](c1ccccc1)c1ccc(F)cc1Cl 2325817689 LSZSRMHWVMCNMT-HESYMAFGSA-N 385.910 5.997 0 50 GKAA O=c1c(Oc2ccc(Cl)cc2)coc2cc(OCc3ccccc3)ccc12 625524 AVMYYWPJULBZRD-UHFFFAOYSA-N 378.811 5.818 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc(-c3ccccc3)cc2)n2ccc(C)cc12 626867 GCULIHARWYBTLP-UHFFFAOYSA-N 383.447 5.322 0 50 GKAA Clc1ccc(Cc2noc(COc3cccc4ccccc34)n2)c(Cl)c1 1204823 IAKUBHJVSDIDKV-UHFFFAOYSA-N 385.250 5.699 0 50 GKAA COc1ccccc1Oc1c(F)c(F)c(Oc2ccccc2OC)c(F)c1F 1232062 FUDIGUGQVGDUQP-UHFFFAOYSA-N 394.320 5.845 0 50 GKAA O=C(Nc1ccc(Cl)cc1)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 1699077 BOIQMNIPQPPTKS-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA O=C(CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1)c1ccc(Cl)cc1 4842659 ZXGZVFWGBSAUIA-UHFFFAOYSA-N 388.920 5.166 0 50 GKAA CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)S(=O)(=O)c1cccc(N)c1 5193367 VYJVIHHSUCRCLI-WOJBJXKFSA-N 396.641 5.692 0 50 GKAA Cc1ccccc1NC(=O)N[C@@H](C)c1cnn(-c2cccc3ccccc23)c1C 15069209 PNQQDKKTYVATPV-KRWDZBQOSA-N 384.483 5.525 0 50 GKAA c1ccc(CN2CCN(Cc3ccccc3)C2c2ccc3ccccc3c2)cc1 19324682 MTIIEENGLXBWRB-UHFFFAOYSA-N 378.519 5.856 0 50 GKAA Cc1nc(-c2ccccn2)sc1C(=O)NCC1(c2ccc(Cl)cc2)CCC1 170620447 GNJNEDJWJXHXHZ-UHFFFAOYSA-N 397.931 5.019 0 50 GKAA C[C@@H](Nc1ccc(Oc2ccc(Cl)nn2)cc1)c1ccc(C(F)(F)F)cc1 170626491 IPWRRYWEKSJPFO-GFCCVEGCSA-N 393.796 6.114 0 50 GKAA Cc1ccccc1C(=O)NNc1nc(-c2ccccc2)c2ccc(Cl)cc2n1 253433418 WQNPYIADJZIBKJ-UHFFFAOYSA-N 388.858 5.016 0 50 GKAA Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2 602170 GIUZEIJUFOPTMR-UHFFFAOYSA-N 394.862 5.134 0 50 GKAA in-vitro CCC[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)Nc1ccccc1OC 707127 PDMYFFWFBFXATM-ASSXEAPQSA-N 397.518 5.957 0 50 GKAA CC(=O)c1cccc(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c1 1051406 XJIGZBPCRQZRDP-UHFFFAOYSA-N 375.493 5.742 0 50 GKAA Cc1ccc(C)c(-c2csc(NC(=O)CCCc3ccccc3)c2C(N)=O)c1 1088178 BOXDPWCIDVIQLK-UHFFFAOYSA-N 392.524 5.092 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(F)c(Cl)c1 1957353 QREDLVPLLLRQCL-UHFFFAOYSA-N 376.642 5.584 0 50 GKAA COc1ccc(NC(=O)/C=C/c2cccc(Oc3ccccc3)c2)c(OC)c1 2521027 GOEXZGBZBRDOOT-SDNWHVSQSA-N 375.424 5.148 0 50 GKAA CCc1cccc(CC)c1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 2740232 RNULQRGINILWBX-QHCPKHFHSA-N 375.537 6.284 0 50 GKAA Cc1ccc(-c2csc(NC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1 2764780 ORJUJYDBANPHEK-UHFFFAOYSA-N 398.487 5.995 0 50 GKAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(Br)cc1 4037720 JQEZRJCWMSUTRI-UHFFFAOYSA-N 382.257 5.134 0 50 GKAA FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1 4266401 QBDAEJRHUCSSPR-UHFFFAOYSA-N 385.414 5.989 0 50 GKAA COc1cccc(-c2ccccc2NC(=O)C2CCN(CCC(C)C)CC2)c1 11879840 KNLCAXXCNBRHQQ-UHFFFAOYSA-N 380.532 5.059 0 50 GKAA CC(=O)c1ccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)nc1 12651097 HSUMLJTXYCMQJM-UHFFFAOYSA-N 378.475 5.688 0 50 GKAA Cc1ccccc1SC1CCN(C(=O)c2ccc3nc(C4CC4)oc3c2)CC1 12711179 VSLYFTVNCAZKOB-UHFFFAOYSA-N 392.524 5.411 0 50 GKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccccc2)s1 17056502 JECRLDQBAOSMRP-CQSZACIVSA-N 382.489 5.275 0 50 GKAA O=C(Nc1nnc(-c2ccccc2Cl)s1)Nc1ccc(Cl)cc1Cl 17147733 PKKXZUROOFXUJY-UHFFFAOYSA-N 399.690 5.809 0 50 GKAA CCCCCn1cc(C(=O)Cc2ccccc2Br)c2ccccc21 28461369 CGQRVOHECAULLB-UHFFFAOYSA-N 384.317 6.019 0 50 GKAA in-vivo CCOc1ccc(C2=NN3[C@H](c4cccs4)Oc4ccccc4[C@H]3C2)cc1 248380458 QDHTWZIMHLUENP-KNQAVFIVSA-N 376.481 5.389 0 50 GKAA CCc1cc(F)ccc1-c1cc(Cl)cc(CC(=O)Nc2cnccc2C)c1 1875335405 HHEGLDWZMHOEHA-UHFFFAOYSA-N 382.866 5.593 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccccc1F 705559 IFGDJZISQXLZNK-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA COc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccs1 1132900 YSRRUIOGYYCOSS-UHFFFAOYSA-N 392.480 5.941 0 50 GKAA O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1 1151176 XMPDIDFIPKDAFG-UHFFFAOYSA-N 378.038 5.340 0 50 GKAA COc1ccc(CSc2nnc(SCc3cccc(OC)c3)s2)cc1 1301117 CYTBXNFVLDBFLA-UHFFFAOYSA-N 390.555 5.140 0 50 GKAA CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1ccc(C(F)(F)F)cc1 1392824 ANAZYJPIJZLXRQ-UHFFFAOYSA-N 390.361 5.183 0 50 GKAA CCOc1cccc(C(=O)Nc2scc(-c3cccc(C)c3)c2C(=O)OC)c1 2102504 ZYOFLJRGIQVRRJ-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA CCc1c(C)nc2c(-c3ccccc3)c(C)nn2c1Nc1ccc(NC(C)=O)cc1 2326036 QCFGOUOVPANQNN-UHFFFAOYSA-N 399.498 5.278 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccc(C(F)(F)F)cc1 2871928 ZVVARNUWPKXTBN-UHFFFAOYSA-N 377.790 5.370 0 50 GKAA CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccccc2Br)cc1 2982615 VFEMSONHKMBSIZ-GFCCVEGCSA-N 391.334 5.089 0 50 GKAA c1ccc(CCN2CCC(N[C@@H](Cc3ccccc3)c3ccccc3)CC2)cc1 4022664 DPCQZDOBXFSWBU-MHZLTWQESA-N 384.567 5.267 0 50 GKAA CC[C@]1(C)C[C@@](CCNCc2ccc(OC)cc2)(c2ccc(OC)cc2)CCO1 4951077 RZCWUQPCGKDIRD-RPBOFIJWSA-N 397.559 5.101 0 50 GKAA biogenic O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCC[C@H](c2[nH]ncc2-c2cccc3ccccc23)C1 11911942 NVANLKPETRTQFR-UYOCQKMUSA-N 397.522 5.148 0 50 GKAA CCCCc1ccc(NC(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1 13324956 OTULEUPDXGXXEK-UHFFFAOYSA-N 391.968 5.094 0 50 GKAA Cc1ccccc1-c1cn[nH]c1[C@H]1CCCN(C(=O)CCCc2cccs2)C1 20586487 FNCHZNJVNAKFAJ-SFHVURJKSA-N 393.556 5.176 0 50 GKAA CCC[C@@H](N[C@H]1COc2cc(F)cc(F)c21)c1ccc(Oc2ccccc2)cc1 2325822138 FPZDTBBJXJWPKY-YADHBBJMSA-N 395.449 6.322 0 50 GKAA CC(C)c1ccccc1OCC(=O)Oc1ccc(OCc2ccccc2)cc1 958614 LMRPIDYQPAQOCZ-UHFFFAOYSA-N 376.452 5.373 0 50 GKAA O=C(COC(=O)c1ccc(Br)cc1)c1ccc(-c2ccccc2)cc1 972480 HXKKSGFQMVDJIM-UHFFFAOYSA-N 395.252 5.156 0 50 GKAA biogenic Cc1nc(-c2ccc(NC(=O)c3sc(-c4ccccc4)nc3C)cc2)cs1 1068344 GVEUKRLUGLXGKL-UHFFFAOYSA-N 391.521 5.803 0 50 GKAA CCn1c(SCc2c(F)cccc2Cl)nc2sc(C)c(C)c2c1=O 2396678 FJOGAJSRXVFZHT-UHFFFAOYSA-N 382.913 5.180 0 50 GKAA CCC(CC)(C(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1 2546577 HIXPOVWJQLHPIZ-UHFFFAOYSA-N 379.287 5.377 0 50 GKAA CCn1cc(-c2cc(C(=O)NC(C)(C)CC(C)(C)C)c3ccccc3n2)cn1 2808436 WYOKFSBHKFEYEI-UHFFFAOYSA-N 378.520 5.063 0 50 GKAA O=C1CS[C@@H](c2ccc(Cl)c(Cl)c2)N1CC12CC3CC(CC(C3)C1)C2 4012158 ZTMYAIXIZRSNCZ-MMVGZCIASA-N 396.383 5.784 0 50 GKAA Oc1cccc(-c2nc(-c3ccccc3)c(-c3ccc(-c4ccccc4)cc3)[nH]2)c1 4418643 XHMSXBORPNATCE-UHFFFAOYSA-N 388.470 6.783 0 50 GKAA Cc1c(Cl)cccc1NC(=S)Nc1nn(Cc2ccccc2)cc1Cl 13329409 GFXJHZAEUPLHAW-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA Cc1oc(-c2ccccc2Cl)nc1CN1CCCN(c2ccccc2)CC1 20455794 PKNCTCQKNNPCRZ-UHFFFAOYSA-N 381.907 5.016 0 50 GKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3cccs3)cc(C(F)(F)F)c12 20615182 XELBEEQXBNXRHK-UHFFFAOYSA-N 397.447 5.316 0 50 GKAA Cc1ncc(-c2c(-c3ccccc3)ncn2CCSc2ccccn2)s1 65420469 KTWTWEDQASTEAF-UHFFFAOYSA-N 378.526 5.169 0 50 GKAA CCCCCCn1c(=O)c(C(=O)Nc2c(C)cccc2C)c(O)c2ccccc21 100658473 MGJWTCZEHCQJET-UHFFFAOYSA-N 392.499 5.157 0 50 GKAA 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](C)[C@]2(C)C(C)=O)C1 409413412 CYQDBDOFCYSROZ-AWGNIQOWSA-N 386.576 5.722 0 50 GKAA CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c2ccc(-c3cccnc3)cc21 1772572748 BELIZDRKUICBJC-UHFFFAOYSA-N 397.522 5.797 0 50 GKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@H](C)C2 1123681 RJKIYRHXEGKFOF-ZDUSSCGKSA-N 398.572 5.727 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1ccccc1 2820113 XSEFYLDFHLGDAZ-UHFFFAOYSA-N 397.521 5.323 0 50 GKAA Cc1ccccc1N(C(=O)C1CCCCC1)c1nc(-c2ccccc2)c(C)s1 2838826 LCNMACSKZWKBDD-UHFFFAOYSA-N 390.552 6.672 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(C)cc2)sc(C)c1-c1ccccc1 2982036 AZJMLLWWPSPPHJ-UHFFFAOYSA-N 379.481 5.461 0 50 GKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 4911764 KBKGYCXQGWBLLU-OGVSOVDVSA-N 399.918 5.625 0 50 GKAA Cc1ccc(OCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c(C)c1 5017037 MRWNIUIKTJAYEJ-UHFFFAOYSA-N 386.904 5.022 0 50 GKAA O=C([C@@H]1CC=CCC1)N1CCC[C@@H]2CN(Cc3cc4ccccc4s3)CC[C@@H]21 23380317 MVXYJICCKWAGFT-UZKOGDIHSA-N 394.584 5.071 0 50 GKAA 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[C@]12C 43758803 BEQJXDZPPMABOO-KPXNCWNRSA-N 388.592 5.372 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)c3c(F)cccc3Cl)cc2)n1 64800773 BOHLAJCRAWENCC-UHFFFAOYSA-N 399.857 5.005 0 50 GKAA Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCC[C@H]2c2cccn2C)c1 248103320 FHVSZSPDDLNBLU-ZEQRLZLVSA-N 387.527 5.159 0 50 GKAA CCc1cc(=O)oc2cc(OCc3ccc(Br)cc3)c(Cl)cc12 1157111 SUIVEIBDZHCZRE-UHFFFAOYSA-N 393.664 5.350 0 50 GKAA Cc1ccc(-c2csc(NC(=O)C(c3ccccc3)c3ccccc3)n2)cc1 1203837 GSUYNHDZDBAAGR-UHFFFAOYSA-N 384.504 5.889 0 50 GKAA Cc1ccc2oc(-c3cccc(NC(=O)Cc4ccc(Cl)cc4)c3C)nc2c1 1413855 SFQQYMIHZVZSBZ-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA COc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 1461216 DSZFLAMTAKIXGV-KRWDZBQOSA-N 395.499 5.124 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(Cl)c1Cl 1714916 HSLMYIVKVUHENS-UHFFFAOYSA-N 383.584 6.310 0 50 GKAA Cc1ccc(C(=O)[C@@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1C 1847766 GMUVCAKTBCLQCY-QFIPXVFZSA-N 378.855 5.738 0 50 GKAA Cc1ccc(OC(=O)c2cc(-c3ccc(Cl)cc3)nc3c(C)cccc23)cc1 2577068 VBCXUCRUNQGYTL-UHFFFAOYSA-N 387.866 6.391 0 50 GKAA O=C(Nc1ccccc1Br)[C@H](Sc1ccccc1)c1ccccc1 2856434 VUSGDDZEWQARGL-LJQANCHMSA-N 398.325 5.921 0 50 GKAA O=c1oc2cc(OCc3ccc(F)cc3Cl)c(Cl)cc2c2c1CCCC2 2898907 DOVQIPUJOKBETE-UHFFFAOYSA-N 393.241 5.697 0 50 GKAA C=C1S[C@](c2ccc(C)cc2)(C(F)(F)F)NC(=O)N1c1ccc(C)cc1 3145502 DHGHULONYVYMFQ-GOSISDBHSA-N 378.419 5.453 0 50 GKAA COC(=O)CCCCCc1ccc(Cc2ccc(CCCCC(=O)O)cc2)cc1 4533110 YRNNSCIBLLDYTO-UHFFFAOYSA-N 396.527 5.351 0 50 GKAA CCOc1c(Cl)cc(C(=O)Nc2nc3ccc(C)cc3s2)cc1Cl 4813565 RHUNKZHZKLTWEO-UHFFFAOYSA-N 381.284 5.563 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)on2)no1 33269779 GZXKOOAJFJBJCD-KRWDZBQOSA-N 385.851 5.084 0 50 GKAA Cc1cccc(-n2cc(CN(C)Cc3cccnc3)c(-c3cccc(F)c3)n2)c1 55072912 DUUVKCRLXATAJP-UHFFFAOYSA-N 386.474 5.014 0 50 GKAA CN(Cc1cc(Cl)ccc1Cl)N1C(=O)[C@H](c2ccccc2)c2ccccc21 71767404 DOCLWKQRKVHLER-OAQYLSRUSA-N 397.305 5.519 0 50 GKAA O=C(Nc1nc(-c2cccc(Br)c2)cs1)Oc1ccccc1 91358823 TUESBQKXFVYGKJ-UHFFFAOYSA-N 375.247 5.184 0 50 GKAA aggregator CC1=C(C)[C@@]2(C)[C@@]1(C)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 169615840 UJVFFLNHADFBKQ-BJDJZHNGSA-N 380.957 6.195 0 50 GKAA Cn1c(C(=O)O[C@H]2CCC[C@@H]2Cc2ccc(Cl)cc2)ccc1-c1ccccc1 1875343433 IMKUQKNUIUFYRM-XXBNENTESA-N 393.914 5.914 0 50 GKAA CCOC(=O)c1c(NC(=O)c2cc3ccccc3o2)sc2c1CCCCC2 952930 OCEYIQPMOGZKAJ-UHFFFAOYSA-N 383.469 5.192 0 50 GKAA O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 1680138 ZQXZUOJNJXNUEO-UHFFFAOYSA-N 386.450 5.739 0 50 GKAA O=C(NCCc1nc(-c2ccccc2)cs1)c1ccc(-c2ccccc2)cc1 2192759 MNMMBLAZSJRQOB-UHFFFAOYSA-N 384.504 5.450 0 50 GKAA COP(=O)(OC)[C@@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 2810205 QTIHLFLVOPICHC-QGZVFWFLSA-N 398.321 5.783 0 50 GKAA Clc1ccc(OCCOc2ccc(Br)cc2)c2ncccc12 2862862 UDFMMPQFQUJWTI-UHFFFAOYSA-N 378.653 5.109 0 50 GKAA Cc1cccc(-c2nc3cc(NC(=O)c4cccc(Cl)c4Cl)ccc3o2)c1 2925166 XQGJWBXDMTVZDU-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA c1ccc(N(c2ccccc2)c2nc(Cn3nnc4ccccc43)cs2)cc1 5589707 IKEVYKXDWYXUFG-UHFFFAOYSA-N 383.480 5.406 0 50 GKAA Cc1cccc(C)c1-n1nnnc1[C@H](Nc1ccccc1)c1ccccc1Cl 22203785 MQEGJZIFQJOXMW-HXUWFJFHSA-N 389.890 5.134 0 50 GKAA COc1ccc(NC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 22239153 LECBMAREDDABNW-ATVHPVEESA-N 395.462 5.200 0 50 GKAA Oc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cscn1)C2 67713849 CCKKYKASGFUJOD-UHFFFAOYSA-N 394.521 5.125 0 50 GKAA CCCCc1nc2cc(C(=O)N3CCC[C@@H]3c3cc(C(C)C)on3)ccc2o1 95497568 SOKXJFFDZQDKKI-GOSISDBHSA-N 381.476 5.259 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](C)[C@](C)(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 409413413 CYQDBDOFCYSROZ-OVYVPSBWSA-N 386.576 5.722 0 50 GKAA Cc1cc(C)c(S(=O)(=O)Oc2c(Cl)cc(Cl)c3cccnc23)c(C)c1 1875323016 RWBJHCMJMZICOM-UHFFFAOYSA-N 396.295 5.235 0 50 GKAA COc1ccc(NC(=O)N2c3ccccc3Sc3ccccc32)cc1Cl 780072 YENBRNDFZRUJME-UHFFFAOYSA-N 382.872 6.183 0 50 GKAA O=C(/C=C/c1ccccc1Cl)Nc1ncc(Cc2ccccc2Cl)s1 848301 CCWMQHYRKCXUTR-MDZDMXLPSA-N 389.307 5.693 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2cc3ccccc3cc2OC)c1 1142445 OPRWOYAMSLAJSL-UHFFFAOYSA-N 396.874 5.493 0 50 GKAA CCc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)c(Br)c1 1148447 HXWMBLCCUZWELV-UHFFFAOYSA-N 393.668 5.294 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)Nc1c(Cl)cc(Cl)cc1Cl 2142491 OUMBVHQIWMEVCC-UHFFFAOYSA-N 384.477 6.598 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1cccc(COCC(F)(F)C(F)F)c1 2762633 AKZBJILOLCTPEU-UHFFFAOYSA-N 389.776 5.318 0 50 GKAA Cc1ccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1 4419841 HWTQUTJYTOEDRE-NTCAYCPXSA-N 377.447 5.346 0 50 GKAA Cc1ccc(-n2cc(CN(C)Cc3cc(C)no3)c(-c3cccc(C)c3)n2)cc1 12458138 NBIKRRZIGRGXJM-UHFFFAOYSA-N 386.499 5.085 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)cc1 17080879 DPBOHQSQHAQXQG-QGZVFWFLSA-N 395.506 6.371 0 50 GKAA COc1ccccc1[C@@H]1c2[nH]c3ccccc3c2CCN1Cc1cccc(O)c1 19771701 WFKQQUMQMKTUJD-RUZDIDTESA-N 384.479 5.030 0 50 GKAA Fc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccccc4F)c3n2)cc1 20605391 SSILCFZNXPQTFM-UHFFFAOYSA-N 375.300 5.385 0 50 GKAA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]2O)n1 245240367 PMKCDJNYYDXMLP-DSLYNFQQSA-N 382.592 5.690 0 50 GKAA Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Nc3cccc(C)c3C)o2)c1 657074 YALPKXZEJUGVRC-UHFFFAOYSA-N 377.484 6.160 0 50 GKAA CCn1c2ccccc2c2cc(CN3CC=C(c4ccc(F)cc4)CC3)ccc21 756591 KYPCEXPKUWZXJG-UHFFFAOYSA-N 384.498 6.243 0 50 GKAA Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 859851 VRSUHFNDHOZSLJ-UHFFFAOYSA-N 394.283 5.083 0 50 GKAA Cc1ccc(C)c(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)c1 937366 DFDWYCHDELTEDG-UHFFFAOYSA-N 377.296 5.986 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)cc1 991651 GEKMGXOSWJZGLZ-RTWAWAEBSA-N 393.483 5.382 0 50 GKAA Cc1ccc2oc(-c3ccc(C)c(NC(=O)COc4ccccc4C)c3)nc2c1 1204115 ZSXVWTINQNZMOF-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA COc1ccccc1NC(=O)Oc1ccc(-c2ccccc2)cc1Br 1640176 YTEZUGJXLSWMCF-UHFFFAOYSA-N 398.256 5.736 0 50 GKAA CCc1ccccc1NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C 2054774 FFXWJXRAJIIXEM-UHFFFAOYSA-N 387.589 6.420 0 50 GKAA O=C(CCNc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 2521068 BMUZEHITTRVDTE-UHFFFAOYSA-N 386.278 6.471 0 50 GKAA O=C(c1ccco1)N(C(=O)c1ccco1)c1cc(C(F)(F)F)ccc1Cl 2759044 VSVOMFWMTRVETO-UHFFFAOYSA-N 383.709 5.032 0 50 GKAA CC[C@H](C)c1ccc([C@H](CC)NC(=S)Nc2ccc(OC)c(OC)c2)cc1 2858924 GMPNBOVHWZNVLT-KXBFYZLASA-N 386.561 5.655 0 50 GKAA CC(C)CCC[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 4404494 QYIXCDOBOSTCEI-NWKZBHTNSA-N 388.680 7.469 0 50 GKAA endogenous,in-man O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1-c1cccc(Cl)c1 5047820 ZSVBMTHRBHBLSD-OUKQBFOZSA-N 393.273 5.863 0 50 GKAA Clc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2cccc(Cl)c2)cc1 12311675 LSWZBKGKVWBYMK-IFMALSPDSA-N 395.289 6.236 0 50 GKAA Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1 13329367 CPQZEJSVJXBKTO-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA Cc1cccc(CSCc2nnc(NC(=O)Nc3ccccc3F)s2)c1 16944895 XXTHCESIXRBIPA-UHFFFAOYSA-N 388.493 5.063 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@@H]1c1ccc(Cl)cc1 64984941 INOQSHSCZKWICH-GOSISDBHSA-N 386.879 5.260 0 50 GKAA CO[C@@H](C)c1cccc(NCc2nnc(-c3ccc(Cl)cc3Cl)o2)c1 133715098 NIGASIHXNOZPLX-NSHDSACASA-N 378.259 5.363 0 50 GKAA OCc1ccc(-c2cc(-c3ccc(CO)cc3)cc(-c3ccc(CO)cc3)c2)cc1 216214059 KIMHSAOJBYOCOQ-UHFFFAOYSA-N 396.486 5.165 0 50 GKAA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)c1C 253503732 WNRWZRXSDMQPIJ-NLFCFTPJSA-N 396.619 5.998 0 50 GKAA CCCC[C@H](c1cccnc1)N(C)C(=O)c1ccc(-c2noc(C3CC3)n2)cc1 952970234 JXJDYHBJSMVSLN-HXUWFJFHSA-N 390.487 5.013 0 50 GKAA CC1(C)[C@@H](C(=O)Nc2nc(-c3ccc(F)cc3)cs2)[C@@H]1C=C(Cl)Cl 1775976576 RYQRTJSEVKBKSR-SMDDNHRTSA-N 385.291 5.479 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(Cl)cc1 677431 FBOYQNVHFFYIHR-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA Cc1nn(-c2ccccc2)c(C)c1CC(=O)N(c1ccccc1)c1ccccc1 753773 ZHGCPRLNQRQDAB-UHFFFAOYSA-N 381.479 5.397 0 50 GKAA O=C(Nc1cccc2ncccc12)c1ccc(-c2nnc(-c3ccccc3)o2)cc1 991663 YEMNIPQWXPJICC-UHFFFAOYSA-N 392.418 5.204 0 50 GKAA Cc1cc(Br)c(NC(=O)CSc2ccc(Cl)cc2)cc1C 1145715 KKCNFLWEBXBJSK-UHFFFAOYSA-N 384.726 5.450 0 50 GKAA O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1ccccc1Cl 2060239 SKMHZVHJIGXNTA-UHFFFAOYSA-N 395.911 5.764 0 50 GKAA CC[C@H](C)OC(=O)c1c(NC(=O)c2cc(C)c(C)s2)sc2c1CCCC2 2731116 KSSYMDCAZAGLJI-LBPRGKRZSA-N 391.558 5.513 0 50 GKAA CSc1ccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)s2)cc1 2845125 YFDQKPPIPZCYLE-UHFFFAOYSA-N 383.542 5.477 0 50 GKAA CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2C(=O)c1ccccc1 4347718 ZKURGBYDCVNWKH-UHFFFAOYSA-N 389.524 5.262 0 50 GKAA in-vitro C[C@H]1CC2=C(N=C(S)N[C@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 8672212 FFYCJYXISQRSOH-CCTYPNJASA-N 382.479 5.663 0 50 GKAA O=C1CC[C@@H](N2CC[C@@H]3CCCC[C@H]3C2)CCN1Cc1ccc2ccccc2c1 14960753 DOFQGSKQSATEIK-ZKMPZPQNSA-N 390.571 5.233 0 50 GKAA COc1ccccc1[C@@H](c1ccccn1)[C@@](C)(O)c1ccc(Cl)cc1Cl 71767201 YGKHPCYFXJLQFE-SFTDATJTSA-N 388.294 5.437 0 50 GKAA CCCCCn1cc(C(=O)c2cc(Cl)cc3ccccc23)c2ccccc21 71789397 VKNIMOHMAKMHOE-UHFFFAOYSA-N 375.899 6.869 0 50 GKAA in-vitro C[C@H]1[C@@H]2[C@H]3OC[C@]1(COC(=O)c1ccccc1)[C@H](C)C[C@]2(C)Oc1ccccc13 229872567 WIFNCGJZNHYSGP-QNOKBNDLSA-N 392.495 5.045 0 50 GKAA biogenic COc1ccc(N=c2nc(-c3ccc(C)cc3)n(Cc3ccccc3)s2)cc1 334157790 GEGVHVYVELHFKH-UHFFFAOYSA-N 387.508 5.209 0 50 GKAA Cc1ccc([C@@H](CC(=O)c2cccc(Br)c2)[C@@H]2CCCCC2=O)cc1 624368 WQEREVXFBCSOMD-VQTJNVASSA-N 399.328 5.873 0 50 GKAA CC(C)C(=O)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1 1122823 WMWKHERZAWZJAD-UHFFFAOYSA-N 382.847 5.447 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1ccc(F)c(F)c1 2290548 MYMSTPQVDBDRRE-UHFFFAOYSA-N 379.406 6.307 0 50 GKAA O=Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C=O)o5)o4)o3)o2)o1 2519627 FWDRFDGPJGJWQF-UHFFFAOYSA-N 388.331 5.945 0 50 GKAA COc1ccc([C@H]2CCCN2C(=O)Nc2ccc(Br)c(C)c2)cc1 36620527 JLFMEOAOGJACQS-GOSISDBHSA-N 389.293 5.135 0 50 GKAA CC(C)(C)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 55104561 NCPVEZRBHNDCIV-UHFFFAOYSA-N 378.519 7.127 0 50 GKAA Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1 100765373 VMAKIACTLSBBIY-GZTJUZNOSA-N 388.254 5.382 0 50 GKAA in-vitro Fc1ccc(NCc2cc3cc(Cl)ccc3nc2Cl)cc1C(F)(F)F 1875305190 LKMVMUGYKMZJSC-UHFFFAOYSA-N 389.179 6.312 0 50 GKAA COc1ccccc1NC(=O)c1ccc(COc2ccc(C(C)(C)C)cc2)o1 652225 RBSDVWVKQTUBGE-UHFFFAOYSA-N 379.456 5.417 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1cccc(C(F)(F)F)c1 1057815 PJRMTIMLXUWCQJ-UHFFFAOYSA-N 377.790 5.370 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1cccc2c(Br)cccc12 1088477 KOZFKFKQOLQQMW-UHFFFAOYSA-N 390.664 5.517 0 50 GKAA CCCN1C(=O)S/C(=C\c2ccccc2OCc2ccccc2Cl)C1=O 1181749 ZGFFDBCJBJQWJZ-PDGQHHTCSA-N 387.888 5.365 0 50 GKAA COc1ccc(OC)c(NC(=O)c2ccc(CSCc3ccccc3)cc2)c1 1219243 QGGHLXCBAGDPBT-UHFFFAOYSA-N 393.508 5.390 0 50 GKAA O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1807046 GGIKJLZDFDWKGJ-UHFFFAOYSA-N 377.443 5.837 0 50 GKAA CCOc1cc2c3c(c1)[C@@]1(Nc4ccccc4S1)C(=O)N3C(C)(C)C[C@H]2C 2241950 ZCCJQTFZEZPWFV-DMZKTXOQSA-N 380.513 5.088 0 50 GKAA O=C(Nc1ccc(-c2noc(Cc3ccc(Cl)cc3)n2)cc1)c1cccs1 2849115 YQCQBEIBDDTEDA-UHFFFAOYSA-N 395.871 5.295 0 50 GKAA CC[C@H]1CCc2sc(C(=O)NCc3csc(-c4ccccc4)n3)cc2C1 6489685 ZUIVSWFTHQFILE-AWEZNQCLSA-N 382.554 5.317 0 50 GKAA CC(=O)c1cccc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)c1 11840240 WISSCKMNMDHFDU-QGZVFWFLSA-N 383.495 5.387 0 50 GKAA CCCCc1ccc(NC(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)cc1 13331468 AOUJBHRBKITDSH-UHFFFAOYSA-N 390.531 5.843 0 50 GKAA COc1cc(-c2nc(CN(C)[C@H](C)c3nc(C)sc3C)c(C)o2)ccc1F 19840759 JHVVUJBCSJKHTA-LLVKDONJSA-N 389.496 5.064 0 50 GKAA Cc1ccccc1NC(=O)c1ccccc1C(=O)OCC(Cl)=C(Cl)Cl 34132377 AVHVRFCORWYUFS-UHFFFAOYSA-N 398.673 5.290 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@@]21C 39942581 DNVPQKQSNYMLRS-SUVXHSRTSA-N 396.659 7.331 0 50 GKAA CC(C)(C)c1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O 55543409 YPVJVJLDWRDRHV-UHFFFAOYSA-N 398.566 5.449 0 50 GKAA Fc1ccc(CN2CCC[C@@]3(CCN(c4nc5ccccc5s4)C3)C2)cc1F 72146492 DLPUMOOQMLOVSO-JOCHJYFZSA-N 399.510 5.067 0 50 GKAA O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc(Cl)cc1 100721453 WEXRIKFVZKFHIT-UHFFFAOYSA-N 398.673 5.208 0 50 GKAA CCc1ccc(N(C(C)=O)c2nc(CSCC(=O)C(C)(C)C)cs2)cc1 170652020 QADQTTLHPUROCC-UHFFFAOYSA-N 390.574 5.239 0 50 GKAA CCCCc1ccc(-c2ccc(-c3nc(-c4ccccc4O)cs3)cc2)cc1 219039778 MUEMCIAKEVGOCG-UHFFFAOYSA-N 385.532 7.192 0 50 GKAA Cc1cc(C)cc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c1 1120047 LXOGMGXIHRNZSZ-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA COc1ccc(C(=O)Nc2cccc(-c3nc4ncccc4o3)c2C)cc1Cl 1152153 CWFRRJKBYNAGAD-UHFFFAOYSA-N 393.830 5.113 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1ccc(-c2ccccc2)cc1 1183898 LNXWMBLJTVNCDA-UHFFFAOYSA-N 382.419 5.451 0 50 GKAA COc1ccc2c(c1)-c1c(sn(-c3ccc(C)c(C)c3)c1=S)C(C)(C)N2 2054795 SIBMWCUBPPBCOC-UHFFFAOYSA-N 382.554 6.221 0 50 GKAA Cc1ccccc1-c1cc(C(=O)Nc2cccc3ccccc23)c2ccccc2n1 2081510 UQSOJKSHWZIJED-UHFFFAOYSA-N 388.470 6.616 0 50 GKAA O=C(CCCC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12 2746851 QIMHOUAJGAMQKR-UHFFFAOYSA-N 382.463 5.741 0 50 GKAA Cc1ccc(C)c(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 2922142 GYPALSFXRFBPSG-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CSc1cccc(CN[C@H]2CCCc3c2cnn3-c2cccc(C)c2C)c1 12431024 AADDJWQPMVTQBM-NRFANRHFSA-N 377.557 5.378 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1ccc(F)cc1F 13331507 FAJULHLZTKXVSM-UHFFFAOYSA-N 390.821 5.124 0 50 GKAA CCn1c(SCc2csc(-c3ccccc3)n2)nnc1-c1ccc(F)cc1 17081087 AXVDDVSDQGVQTA-UHFFFAOYSA-N 396.516 5.520 0 50 GKAA Clc1ccc(-c2ccc(CN3CCN(C/C=C/c4ccccc4)CC3)o2)cc1 19608807 SDGBJAQSJNNCAO-QPJJXVBHSA-N 392.930 5.431 0 50 GKAA Cc1ccccc1[C@H]1C(CN2CCOCC2)=C(c2ccccc2)Oc2ccccc21 19720874 VMBFBNLJKLPKBG-AREMUKBSSA-N 397.518 5.263 0 50 GKAA CCCCCOC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12 51326014 RDXSNZCRELIMSU-UHFFFAOYSA-N 380.492 5.019 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)/C(=C/c3cccs3)C[C@H]12 253508544 VBRMEHQXAMZRMQ-REVWBJKLSA-N 386.601 5.506 0 50 GKAA Cc1cc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc(C)c1Cl 1776003843 CWPYRFHINKFTTM-KRWDZBQOSA-N 379.887 5.505 0 50 GKAA CCc1ccc(-c2nc(-c3cccc(CF)c3)n([C@@H]3CCOC3(C)C)n2)cc1 1875349089 MITYPOUDMMXNCJ-HXUWFJFHSA-N 379.479 5.384 0 50 GKAA Cc1ccccc1C[C@H](CO)CN[C@H](C)c1ccc(Oc2ccccc2)cc1 2325841682 CZLGCUZBXRGFAD-RTWAWAEBSA-N 375.512 5.289 0 50 GKAA CC(=O)c1ccc(NC(=O)c2ccc(C(=O)c3c(C)cc(C)cc3C)cc2)cc1 712810 RPYOKDRZXGNIFB-UHFFFAOYSA-N 385.463 5.298 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc(Br)o1 1085261 RNGKQOZTGDZDFB-UHFFFAOYSA-N 399.269 5.571 0 50 GKAA Cc1ccccc1Cn1cc(NC(=O)[C@H]2C[C@H]2c2ccc(C(C)(C)C)cc2)cn1 2763592 ZEPXTBQRNBEYFR-GOTSBHOMSA-N 387.527 5.280 0 50 GKAA O=C(CCc1ccc(-c2ccc(Br)cc2)o1)Nc1ccc(F)cc1 4542708 CTFXPHRNUBZSAL-UHFFFAOYSA-N 388.236 5.420 0 50 GKAA CCCCOC(=O)c1ccc(NC(=O)Cc2coc3c(C)c(C)ccc23)cc1 6809894 NLZDMZWEJHXTJF-UHFFFAOYSA-N 379.456 5.188 0 50 GKAA Cc1ccc(Cn2cc(NC(=S)Nc3ccccc3C(F)(F)F)cn2)cc1 6966054 GAFOXYYTZUDZBZ-UHFFFAOYSA-N 390.434 5.068 0 50 GKAA COc1ccc(-c2nc(CN(Cc3ccccc3)CC3CC3)c(C)o2)cc1OC 12480984 LOJCWZWOMDXMRD-UHFFFAOYSA-N 392.499 5.079 0 50 GKAA Cc1ccc2c(c1)CN(Cc1c(C)nc3sccn13)C[C@H](c1ccsc1)O2 15000640 LBPBWCKXRBAMRM-HXUWFJFHSA-N 395.553 5.210 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4cccc(OC)c4)CC3)ccc21 23280962 ZEKGDSWHPYSPLN-UHFFFAOYSA-N 399.538 5.145 0 50 GKAA Cc1cccnc1CN1CCN(Cc2cccc3c2sc2ccccc23)CC1 670448410 NTJPLZFQKJWDBI-UHFFFAOYSA-N 387.552 5.076 0 50 GKAA O=C(Nc1ncc(-c2ccc(Cl)cc2)s1)c1cccc(Br)c1 1875303930 SKHUYMKWAZRHDB-UHFFFAOYSA-N 393.693 5.478 0 50 GKAA CCC(CC)[C@H](c1ccc(Cl)cc1)N(C)C(=O)[C@H]1CC=Cc2ccccc21 2325817768 UQMVKAOYHGCVIU-XZOQPEGZSA-N 381.947 6.476 0 50 GKAA Cc1ccccc1NC[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 626735 RLRNSUKZCMTOAH-KRWDZBQOSA-N 399.321 5.883 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nc2ccc(Br)cc2s1 694993 NCHTTZGLKYCIOA-UHFFFAOYSA-N 382.670 5.356 0 50 GKAA Cc1c(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)oc2ccccc12 1178709 KJJHXBVINOFRMG-UHFFFAOYSA-N 379.268 5.175 0 50 GKAA O=C(Nc1ccc(Cl)cc1)Nc1nc(-c2cccc3ccccc23)cs1 1402789 NFQICMKRROERJD-UHFFFAOYSA-N 379.872 6.261 0 50 GKAA Clc1ccc(-c2csc(-c3nc(-c4ccc(Cl)cc4)cs3)n2)cc1 2208106 JWOACAKORFMHDO-UHFFFAOYSA-N 389.332 6.907 0 50 GKAA Brc1ccc(Nc2nc(-c3ccc4ccccc4c3)cs2)cc1 2899233 RJRZWYHUQGNMGU-UHFFFAOYSA-N 381.298 6.469 0 50 GKAA CCCc1cc(=O)oc2cc(OCc3c(F)cccc3Cl)c(Cl)cc12 2910943 HHJGCKWERAFZRY-UHFFFAOYSA-N 381.230 5.770 0 50 GKAA COc1cccc2cc(-c3nc(Nc4cccc(C)c4)sc3C)c(=O)oc12 2956365 JIXICMZFOSHANM-UHFFFAOYSA-N 378.453 5.286 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1Cl 3770711 HZVFJQYEWJLEIP-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA Fc1ccc([C@H]2CC(c3cccs3)=NN2c2cc(Cl)ccc2Cl)cc1 4725711 OTUDETUUPZJCPS-QGZVFWFLSA-N 391.298 6.550 0 50 GKAA O=C1Nc2ccccc2Oc2cc(Oc3ccc(Br)cc3)ccc21 4743482 FWIRVLZCGGFOAK-UHFFFAOYSA-N 382.213 5.599 0 50 GKAA Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 5683727 QDQIMBMMYZDFDX-AHKZPQOWSA-N 390.486 6.391 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1 11957998 YXMDTLFPJIFNHR-JOCHJYFZSA-N 384.479 5.480 0 50 GKAA CN(Cc1cccc(Cl)c1Cl)N1C(=O)[C@H](c2ccccc2)c2ccccc21 44125253 XCEBSZAPPXIVCV-HXUWFJFHSA-N 397.305 5.519 0 50 GKAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1ccc(Nc2ccccc2)cc1 657171 LFUUUISICZOMAU-INIZCTEOSA-N 380.875 5.798 0 50 GKAA Cc1ccccc1C(=O)Nc1ccc(O[C@H](C)C(=O)c2ccc(Cl)cc2)cc1 993045 FBFLKAQPENBKJE-MRXNPFEDSA-N 393.870 5.551 0 50 GKAA O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)c1cccs1 1025545 QVXMDOCMLUHZFW-UHFFFAOYSA-N 391.521 5.030 0 50 GKAA COc1ccc2nc(NC(=O)c3oc4cc(C)c(Cl)cc4c3C)sc2c1 1064361 WGUPSJNMFKIBOI-UHFFFAOYSA-N 386.860 5.574 0 50 GKAA COc1ccc(-c2oc3ccccc3c(=O)c2OCc2ccc(F)cc2)cc1 1978347 FOWYJRAQHUBNQF-UHFFFAOYSA-N 376.383 5.187 0 50 GKAA CCCCOc1ccc(NC(=O)NC(CC)(C(F)(F)F)C(F)(F)F)cc1 3189015 UMFAVILLCBEMNW-UHFFFAOYSA-N 386.336 5.260 0 50 GKAA biogenic CC(C)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@]12C 12404013 HVYWMOMLDIMFJA-RACBGXLOSA-N 386.664 7.389 0 50 GKAA biogenic,in-vivo CC[C@H](NC(=O)Nc1cc(Cl)ccc1OC)C12CC3CC(CC(C3)C1)C2 17077115 ZWZOSGQARGQSCT-BAMAOYLXSA-N 376.928 5.465 0 50 GKAA Clc1ccc(C2N(Cc3ccccc3)CCN2Cc2ccccc2)c(Cl)c1 19300223 UMSYERURQVWEAN-UHFFFAOYSA-N 397.349 6.010 0 50 GKAA Cc1cc([C@H]2CCCN2C(=O)c2ccc3nc(C4CCCCC4)oc3c2)on1 95524904 IXNHKNYKRWNNDV-GOSISDBHSA-N 379.460 5.149 0 50 GKAA O=C(c1ccnc(-c2ccc(OCc3ccccc3)c(Cl)c2)c1)N1CCCC1 96131455 AOFOUJVZXKWNPW-UHFFFAOYSA-N 392.886 5.217 0 50 GKAA C[C@@]12C=CC[C@@H]1[C@H]1CC[C@H]3C[C@H](OC(=O)c4ccccc4)CC[C@]3(C)[C@@H]1CC2 247661841 TYIHIKBNILWRFK-LKIHVOCSSA-N 378.556 6.421 0 50 GKAA 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[C@@]12C 257355554 BEQJXDZPPMABOO-ZZCPELBFSA-N 388.592 5.372 0 50 GKAA Brc1ccccc1-c1ccc2c3ccccc3n(-c3ccccc3)c2c1 675082137 DUNRZHFGIQTWFF-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro O=C(c1cccc(COc2cc(Cl)ccc2Cl)c1)N1CCCCCC1 672037 SOXNUZKUJRWBNL-UHFFFAOYSA-N 378.299 5.589 0 50 GKAA COc1ccc(C)cc1NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 674334 SWNRYXUXALUGMX-UHFFFAOYSA-N 377.284 5.294 0 50 GKAA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N(C)C4CCCCC4)c3n2)cc1 815352 FJCFBIUKSOIAQD-UHFFFAOYSA-N 398.457 5.047 0 50 GKAA O=C(Nc1ccc(F)cc1)c1cc(-c2ccncc2)nc2c(Cl)cccc12 1068337 XWOOMOWJHXLQDM-UHFFFAOYSA-N 377.806 5.342 0 50 GKAA O=C(/C=C/c1ccccc1)Nc1ncc(Cc2cccc(Cl)c2Cl)s1 1750960 HOSQUYRYXSQLKW-MDZDMXLPSA-N 389.307 5.693 0 50 GKAA C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(Br)c1 1787248 SRLSJNRRAPHGAF-OAHLLOKOSA-N 396.284 5.522 0 50 GKAA Cc1cccc(NC(=O)c2c(C)c(-c3ccc(Cl)cc3)nc3ccccc23)c1 2734331 PTCKIPMAIFGFSF-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1 2743148 IJUPLNCDGLNAHF-UHFFFAOYSA-N 398.846 5.226 0 50 GKAA Cc1ccccc1Cn1nc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C 4651349 HQCKSNWPLJJQHK-UHFFFAOYSA-N 391.559 5.402 0 50 GKAA O=C(c1cccnc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccc(Cl)c1 12057579 CJEYGRYMNXUKPC-QFIPXVFZSA-N 387.870 5.004 0 50 GKAA Cc1ccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)cc1 13330827 VQLVFXNOOGSBAM-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA CC(C)(C)C1CCC(NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)CC1 17076858 QXSLGKVADQFPMA-LXPRWKDFSA-N 375.622 6.234 0 50 GKAA COc1cccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)c1 20615575 BLWQFTUVPCLTBH-UHFFFAOYSA-N 387.336 5.254 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN1CCc2ccccc2C1 22077659 MNBLLUSDWPBUFY-UHFFFAOYSA-N 383.491 5.975 0 50 GKAA C/C(=C\CC[C@H](C)CC1SCCCS1)COCOCC[Si](C)(C)C 169831872 HDCTZRDZQGQLMZ-WENWWWKYSA-N 390.731 6.264 0 50 GKAA O=C(O)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1cccc(C(F)(F)F)c1)N2 245296143 KWRGCTBNJCAWIA-GPQGAXSRSA-N 387.401 5.700 0 50 GKAA CCn1ccnc1[C@H]1CCCCN1C(=O)Nc1ccccc1-c1csc(C)n1 373843260 KCIGGNULYHRNKI-LJQANCHMSA-N 395.532 5.094 0 50 GKAA O=C(Nc1cccc(NC(=O)c2cc3ccccc3o2)c1)c1cccc(Cl)c1 878102 DWBPSGLGFNILQK-UHFFFAOYSA-N 390.826 5.591 0 50 GKAA CC[C@H](Sc1nc2ccccc2s1)C(=O)Nc1nc2ccccc2s1 1021559 AEXHCTPUTHDHNV-ZDUSSCGKSA-N 385.539 5.415 0 50 GKAA O=C(c1ccccc1)c1cccc(NC(=O)c2ccc3c4c(cccc24)CC3)c1 1125319 PVSBUBGXDRZOIH-UHFFFAOYSA-N 377.443 5.422 0 50 GKAA COc1ccc2c(=O)c(-c3ccccc3Cl)c(C(F)(F)F)oc2c1OC 1183869 SXDYPJUDNNLWIX-UHFFFAOYSA-N 384.737 5.149 0 50 GKAA CCOc1ccccc1Nc1nc(-c2ccc(Cl)cc2)nc2ccccc12 1808635 PDNAOGDBTJMGGH-UHFFFAOYSA-N 375.859 6.093 0 50 GKAA C=Cc1ccc(COc2ccc3c(=O)c(-c4ccccc4OC)c(C)oc3c2)cc1 2145720 SNDJAYCWIFROPO-UHFFFAOYSA-N 398.458 5.999 0 50 GKAA biogenic COc1ccc(C2N(c3ccc(C)cc3)CCN2c2ccc(C)cc2)cc1OC 2285743 KVJMSTAWTCFCDU-UHFFFAOYSA-N 388.511 5.346 0 50 GKAA CC(C)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 2557432 HVYWMOMLDIMFJA-SHYRXIFHSA-N 386.664 7.389 0 50 GKAA endogenous COc1ccc(C(F)(F)F)cc1NC(=S)Nc1ccc(F)c(Cl)c1 2754008 LWUMQMSEQNXWQK-UHFFFAOYSA-N 378.778 5.315 0 50 GKAA Cc1ccc([C@H]2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)s1 2810822 RRWUMKFGTJQKBA-XMMPIXPASA-N 395.483 6.498 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1Cl 2995166 ZTFHKVWXQCLEGP-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(C(C)(C)C)cc12 4542459 BHEHPLBTUKLDMG-UHFFFAOYSA-N 383.875 5.298 0 50 GKAA CCC[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 5469693 LZBHSVAGOMLYBQ-WMLDXEAASA-N 377.307 5.180 0 50 GKAA Clc1ccccc1[C@@H]1Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1 6659353 VTOWGFHVIWDAPF-RUZDIDTESA-N 397.905 6.773 0 50 GKAA Cc1ccc(-n2cc(CN(C)Cc3nccs3)c(-c3cccc(C)c3)n2)cc1 15074548 GEYVIGQZJQBFOC-UHFFFAOYSA-N 388.540 5.245 0 50 GKAA Oc1ccc(-c2cc(C(F)(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1 20604286 VPMBVTJAZDIGNB-UHFFFAOYSA-N 395.384 5.689 0 50 GKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12 20604586 TWZLOOMPZGTLMY-UHFFFAOYSA-N 383.373 5.179 0 50 GKAA CCOc1ccc(NC(=S)N[C@@H](Cc2ccccc2)c2ccccc2)cc1 640431 DTTHRUFYGCMDQT-QFIPXVFZSA-N 376.525 5.356 0 50 GKAA O=C(Nc1ccc(-c2nc3cccnc3o2)cc1)c1cccc(Cl)c1Cl 986904 CPBXPWMRLZPVJS-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccc(F)cc1 1147516 SDXFLBFTKIVCEK-UHFFFAOYSA-N 387.501 5.227 0 50 GKAA CCCCOc1cccc(-c2nnc(NC(=O)Nc3ccc(C)cc3)s2)c1 2343838 CRSHOWARIAYYQD-UHFFFAOYSA-N 382.489 5.336 0 50 GKAA COc1ccc(C(=O)C[C@H](Nc2ccc(Cl)cc2)c2ccccc2)cc1OC 2876662 RNMUQROMCMMODW-FQEVSTJZSA-N 395.886 5.783 0 50 GKAA CC(C)=CCN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 15070718 AYBIMSCLAQWTPV-UHFFFAOYSA-N 389.499 5.112 0 50 GKAA COc1ccccc1[C@@H](Nc1ccccn1)P(=O)(OC(C)C)OC(C)C 19873653 YJBJKHQQXSQNOX-IBGZPJMESA-N 378.409 5.244 0 50 GKAA Cn1c([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccs2)nc2ccccc21 20598436 GYRFZQLAHJRTCA-HSZRJFAPSA-N 398.535 5.264 0 50 GKAA CC(C)=C1[C@H]2CC[C@H]1C1=C2[C@H]2C(=C(C)C)[C@H]1[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]21 101004192 GWBBNCMNRWNXGB-MLCRFTHKSA-N 385.507 5.061 0 50 GKAA c1ccc(Oc2ccc(CNCc3ccc(Oc4ccccc4)cc3)cc2)cc1 164880575 BKLFLFKZOAWDRS-UHFFFAOYSA-N 381.475 6.561 0 50 GKAA Cc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3ccccc3S2)cc1 593228 VYXLFPRLEWYYTI-HXUWFJFHSA-N 377.465 5.320 0 50 GKAA CC1CCN(C(=S)c2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1 666931 FJGJAJYOOQOCFB-UHFFFAOYSA-N 382.960 5.750 0 50 GKAA Clc1ccc(-c2csc3ncnc(N4CCN(C5CCCC5)CC4)c23)cc1 1155973 MRZFQALXKGLFST-UHFFFAOYSA-N 398.963 5.076 0 50 GKAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccccc1C(F)(F)F 1787271 YKKMKKVHGMLKJG-HNNXBMFYSA-N 385.385 5.778 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)c(C)c1 2857277 ZIXYKYCSFDEEDN-UHFFFAOYSA-N 388.511 5.673 0 50 GKAA CCCc1ccc(OCCNC(=O)[C@H](Cc2ccccc2)c2ccccc2)cc1 2999734 PBFMAXLSNRHKHQ-RUZDIDTESA-N 387.523 5.161 0 50 GKAA Cc1ccc(Nc2c(-c3ccccc3O)nc3ccc(Br)cn23)cc1 4733923 JRHYHKCDYPLQOM-UHFFFAOYSA-N 394.272 5.521 0 50 GKAA CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(C(=O)C(C)C)C2 14882073 YCCPUHUVVFMWTA-UHFFFAOYSA-N 395.524 5.344 0 50 GKAA CCCCOc1ccccc1[C@H]1CC(=O)Nc2cc(OCC)c(OCC)cc21 17078322 BXSLKGARFGYQQU-QGZVFWFLSA-N 383.488 5.137 0 50 GKAA Cc1ccc2c(C(=O)N3CCC[C@H]3C)cc(-c3cnc(C(C)C)nc3)nc2c1C 63857361 JZIYHNDPWKGAAF-MRXNPFEDSA-N 388.515 5.057 0 50 GKAA C[C@@H](Sc1nnc(-c2ccccc2Cl)o1)c1noc(-c2ccccc2)n1 170610426 XGFFXZFPJMQSGX-LLVKDONJSA-N 384.848 5.293 0 50 GKAA C[C@@H]1C[C@H](N2CSC(=S)N([C@H]3C[C@H](C)CC(C)(C)C3)C2)CC(C)(C)C1 247875563 ODNFMXWLLCNLGE-OWSLCNJRSA-N 382.683 5.967 0 50 GKAA Cc1nc(-c2ccccc2NC(=O)N2C[C@@H](C)O[C@H](c3ccsc3)C2)cs1 333071229 UYGVEWHMGHPPGZ-YJYMSZOUSA-N 399.541 5.174 0 50 GKAA Clc1cccc(-c2ccc(CN3CCN4CCC[C@@H]4[C@H]3C3CCCCC3)o2)c1 825591130 KIAFMYDTDNKHLL-ISKFKSNPSA-N 398.978 5.829 0 50 GKAA O=C(NCC[C@H]1C[C@H]2CC[C@H]1O2)Nc1ccc(Oc2ccc(Cl)cc2)cc1 2325863641 QSMGHWDVUHQZLC-VHKYSDTDSA-N 386.879 5.211 0 50 GKAA Cc1sc2ncnc(SCC(=O)c3ccc(Cl)c(Cl)c3)c2c1C 2375751 SUMUTLYHEIIZNG-UHFFFAOYSA-N 383.325 5.590 0 50 GKAA O=C(Nc1ccc(F)c(Cl)c1)c1cccc2c(Br)cccc12 2999287 GWPBZRWCRWAKKO-UHFFFAOYSA-N 378.628 5.647 0 50 GKAA CN(C(=O)c1csc2nc(-c3ccccc3)cn12)[C@@H]1CCCc2ccccc21 12317734 WDJXRENTQYZYIG-HXUWFJFHSA-N 387.508 5.212 0 50 GKAA COc1cccc(OC[C@H]2CCCN(Cc3nc(-c4ccsc4)oc3C)C2)c1 12387203 ZXYOUCOCVSIOHK-KRWDZBQOSA-N 398.528 5.011 0 50 GKAA CC[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(Cl)cc1 13330169 SWFVRXVEOLJFMB-AWEZNQCLSA-N 378.708 5.076 0 50 GKAA O=C(Nc1ccc(Br)cc1F)N1CCC[C@@H]1c1ccc(F)cc1 36620917 ZYTZURCOZZTENZ-MRXNPFEDSA-N 381.220 5.096 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C[C@]1(O)c1ccc(F)cc1 245232008 NTQGEZJOMVFLMK-XPNIBREUSA-N 375.487 5.468 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1ccccc1Br 1074019 CZLCXTGZRDOFON-UHFFFAOYSA-N 388.689 5.114 0 50 GKAA CCOC(=O)c1ccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 1218411 WVIBBYDJJFEMNY-NRFANRHFSA-N 391.492 5.335 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c2cccc(Cl)c2n1 1459707 QWNIDHMMCRKRHK-HZPDHXFCSA-N 392.930 5.982 0 50 GKAA Cc1cc(Cl)cc(C)c1OCCOCCOc1c(C)cc(Cl)cc1C 2931642 PJZNWSJBENGOQI-UHFFFAOYSA-N 383.315 5.701 0 50 GKAA CC(C)(C)c1ccc(Oc2c(C(F)(F)F)oc3cc(O)ccc3c2=O)cc1 5444101 QHISRQYOGVXAHK-UHFFFAOYSA-N 378.346 5.607 0 50 GKAA biogenic c1cc(-c2nc3cc4c(cc3cc2CNC2CCCCCC2)OCO4)cs1 12132889 JITPMAVYXJBXHZ-UHFFFAOYSA-N 380.513 5.504 0 50 GKAA CCc1nc(C)c(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2ccccc2C)[nH]1 20864730 LXGTUAZTMPWXSD-VWLOTQADSA-N 384.527 5.218 0 50 GKAA COc1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(Cl)cc2)cc1OC 35561639 VUUSNBRWWFVOJL-GOSISDBHSA-N 388.895 5.506 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 43757696 LJNASASDNLCNOS-FZMWYMCSSA-N 394.643 7.395 0 50 GKAA C/C(O)=C\[C@]1(C)Oc2ccc(Cl)cc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 102278055 CEVXCHCMAWNTAB-OUFALPRKSA-N 389.282 5.715 0 50 GKAA Cc1ccc(/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)o1 248021034 MFWNSDZRXMNLKW-YXBVLTHZSA-N 382.544 5.266 0 50 GKAA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45C[C@@H](CC[C@]4(C)[C@H]3CC[C@@]12C)O5 257349454 OGFCLNUXHJXAOM-AYFGBMBNSA-N 386.664 7.629 0 50 GKAA CCOc1ccc(OCc2cccc(C(=O)NCc3ccc(Cl)cc3)c2)cc1 1002859 IGOYIGAPSYUPPI-UHFFFAOYSA-N 395.886 5.248 0 50 GKAA CCOc1cc(C(=O)Nc2ccccc2C(C)(C)C)cc(OCC)c1OCC 1120234 SQMKESUNDVMBDC-UHFFFAOYSA-N 385.504 5.433 0 50 GKAA O=C(CCC(=O)OC(c1ccccc1)c1ccccc1)Nc1ccccc1Cl 1136503 XJDSCGSQHIAPEI-UHFFFAOYSA-N 393.870 5.392 0 50 GKAA O=C(Nc1ccccc1)[C@@H]1CC1(c1ccc(Cl)cc1)c1ccc(Cl)cc1 1146412 BGMMCONZJRJQKK-FQEVSTJZSA-N 382.290 5.938 0 50 GKAA CCc1ccc([C@H](C)NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)cc1 2105012 FVJUVUIMXKCMPJ-MBSDFSHPSA-N 375.537 5.960 0 50 GKAA O=C(Nc1cc(Cl)c(Cl)cc1Cl)C(c1ccccc1)c1ccccc1 2132400 OIKYBQDXXVQXHQ-UHFFFAOYSA-N 390.697 6.417 0 50 GKAA Cc1ccc(OCC(=O)Oc2ccc(-c3ccccc3)cc2)c(Br)c1 2134398 DPUIGXLVVBUYOS-UHFFFAOYSA-N 397.268 5.409 0 50 GKAA Cc1ccc(C(O)(c2ccc(C)cc2)C(O)(c2ccccc2)c2ccccc2)cc1 2173529 SKENUMRDZMMSNY-UHFFFAOYSA-N 394.514 5.475 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(Cl)c4Cl)cc3)oc2c1 2927878 AOGVKBNQGXMHLR-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA Cc1nccn1-c1cc(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)cnn12 5209147 FUZYHZZSGKJHGP-UHFFFAOYSA-N 385.858 5.211 0 50 GKAA Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)c2c(C)nn(-c3ccccc3)c2n1 8598954 XIYCBXUNCHCUJJ-UHFFFAOYSA-N 384.483 5.413 0 50 GKAA O=c1cc(O)c2sc3nc(-c4cccs4)cc(-c4cccs4)c3c2[nH]1 8868458 ZZAIXNUGEDHPDY-UHFFFAOYSA-N 382.491 5.300 0 50 GKAA C[C@H](c1ccon1)N(C)Cc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 12440361 XOGFRTRFLOUKDP-QGZVFWFLSA-N 378.520 5.316 0 50 GKAA COc1ccc(OP(=O)(Oc2ccccc2)Oc2ccc(OC)cc2)cc1 22017588 VHTUYVCYOSGTCY-UHFFFAOYSA-N 386.340 5.349 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@@]4(CO5)[C@@H]3CC[C@]12C 253614795 CAFQTADKAGPOOJ-BWDWWUJNSA-N 386.664 7.487 0 50 GKAA O=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H]1CCc2c(Br)cccc21 2325860429 HXKIHWNPNONGSV-MRXNPFEDSA-N 399.115 5.102 0 50 GKAA CCOc1cc([C@@H]2CC(=O)Nc3ccc4ccccc4c32)c(Cl)cc1OC 804363 BRUMIKFXPAFTJP-INIZCTEOSA-N 381.859 5.375 0 50 GKAA O=C(CCc1ccccc1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1129378 IGNLPSDKZWEWNM-UHFFFAOYSA-N 376.843 5.720 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(OC)cc4)nc3c2)c1 1208493 OMKJVGABZBDTMZ-UHFFFAOYSA-N 388.423 5.154 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 1217343 OXNMWXTYHZLPMW-UHFFFAOYSA-N 395.673 6.171 0 50 GKAA Fc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccccc4)c3n2)cc1 2741154 XKVIVJZZVICCPR-UHFFFAOYSA-N 379.385 6.042 0 50 GKAA CCc1cccc(C)c1NC(=O)c1cc(-c2ccccn2)nc2c(C)cc(C)cc12 2867502 JCPPBRFGORZQFE-UHFFFAOYSA-N 395.506 6.037 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1scc2c(=O)oc3ccccc3c12 4180239 AOJUKYNIZAVFSN-UHFFFAOYSA-N 393.508 5.553 0 50 GKAA COc1ccccc1OCCn1c([C@@H](C)Oc2ccccc2)nc2ccccc21 5235829 HEFSLCUPEJLWKP-GOSISDBHSA-N 388.467 5.264 0 50 GKAA COc1cc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2ccco2)ccc1F 11879695 WKBGCXVHXYQBRO-HSZRJFAPSA-N 376.431 5.056 0 50 GKAA O=C1OCCCCCCC/C=C\CCCCCCCOC(=O)C23CC1(C2)C3 71786944 CRKLDTRBIGYJJV-UPHRSURJSA-N 376.537 5.494 0 50 GKAA Cc1[nH]c2ccccc2c1CC(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1 170605869 XKEYIFRTBKEVDR-QHCPKHFHSA-N 398.510 5.163 0 50 GKAA FC(F)(F)c1cccc(-c2ccc(CN[C@H]3CCO[C@]4(CCSC4)C3)o2)c1 180962408 OMNQRHHYCDRHTL-QFBILLFUSA-N 397.462 5.110 0 50 GKAA CSc1ccc2c(C)cc(NC[C@H]3CCCN(Cc4ccco4)C3)nc2c1 1704298194 GVSCTHNAEYQBPR-QGZVFWFLSA-N 381.545 5.182 0 50 GKAA O=C(COc1ccc(C2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1 637667 QEIAYPNWHOYCCL-UHFFFAOYSA-N 378.299 6.059 0 50 GKAA C[C@@H](NC(=O)C[C@H](c1ccccc1)c1cc(Cl)ccc1O)c1ccccc1 987706 BVUPPEKHPNFPLW-OXQOHEQNSA-N 379.887 5.445 0 50 GKAA Cc1ccc(-c2cc(C(=O)O[C@@H](C)C(=O)c3ccccc3)c3ccccc3n2)cc1 991983 LWQQQMAGLYQYBS-SFHVURJKSA-N 395.458 5.638 0 50 GKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccccc1Cl)c1ccccc1 1119096 VVZAWTSDEZEVCE-HNNXBMFYSA-N 378.859 5.083 0 50 GKAA Cc1cc(Br)ccc1OCc1nc(-c2ccccc2Cl)no1 1160087 NXXCJGXTLPWJJD-UHFFFAOYSA-N 379.641 5.040 0 50 GKAA CC(C)CC(=O)N[C@H](Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl 2666958 DRODYZOYVTXNNJ-LBPRGKRZSA-N 392.541 5.264 0 50 GKAA O=C(NCCOc1cccc(Cl)c1Cl)c1ccccc1-c1ccccc1 2862765 VXZCFVBRCKMCDU-UHFFFAOYSA-N 386.278 5.469 0 50 GKAA CCc1cc(=O)oc2cc(OCc3ccc(Cl)c(Cl)c3)c(Cl)cc12 2910780 CHEJQVUKWFRDPB-UHFFFAOYSA-N 383.658 5.895 0 50 GKAA Cc1cc2nn(-c3ccccc3)nc2cc1NC(=O)c1cccc(Cl)c1Cl 2970685 XRTWHKPNNXXZIZ-UHFFFAOYSA-N 397.265 5.288 0 50 GKAA CC[C@@H]1CCc2c(sc3nc(C)n(-c4ccc(F)c(Cl)c4)c(=O)c23)C1 6706969 RJFQVHLNFMREAV-LLVKDONJSA-N 376.884 5.063 0 50 GKAA CC(=O)c1cc(CN[C@@H]2CC(C)(C)Cc3c2cnn3-c2ccc(F)cc2)cs1 12315002 YKUATVBUOCFDMY-LJQANCHMSA-N 397.519 5.079 0 50 GKAA CC[C@H](NC(=O)Nc1cc(Cl)c(OC)cc1OC)c1ccc(Cl)cc1 13330210 JCMVHSRIODTJLV-AWEZNQCLSA-N 383.275 5.283 0 50 GKAA O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc(Cl)ccc1Cl 995370 REWMDWIZDIEBFM-UHFFFAOYSA-N 399.302 6.522 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1c(Cl)cccc1Cl 1042283 RGIGZTSDGTYXTH-MRVPVSSYSA-N 379.070 5.706 0 50 GKAA COc1ccc(C(=O)CSc2nc3cc(C(F)(F)F)ccc3s2)cc1 1148843 UBBVTJNCRVFCIW-UHFFFAOYSA-N 383.416 5.299 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1 1156830 BQHIPKBBEKCNHT-UHFFFAOYSA-N 390.414 5.268 0 50 GKAA O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1Cl 1386417 OQCKAZARIUTXKW-UHFFFAOYSA-N 377.252 5.300 0 50 GKAA CCSc1nc2c(c(=O)n1C1CCCC1)C1(CCCCC1)Cc1ccccc1-2 1800244 WTZYIDRMWUJBIY-UHFFFAOYSA-N 394.584 5.895 0 50 GKAA biogenic Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2ccccc2Cl)c1 2976492 IDGMBCHSMSXQRS-HXUWFJFHSA-N 375.899 5.902 0 50 GKAA CCCc1ccc(C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)cc1 6636483 YTAWGFRREZNORT-UHFFFAOYSA-N 378.541 6.447 0 50 GKAA CC(C)n1cc(CN2CCC[C@@H](C(=O)c3ccc(-c4ccccc4)cc3)C2)cn1 11813641 WCAYVWTXCIEJMQ-XMMPIXPASA-N 387.527 5.226 0 50 GKAA C[C@@H](NCc1ccc(OCc2ccc(Cl)cc2)cc1)[C@H](O)c1ccccc1 19872082 BJMUGVJXKMIWFB-HXOBKFHXSA-N 381.903 5.131 0 50 GKAA Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C2CC2)n1 1776002847 HQHYAZDJHAJXIU-UHFFFAOYSA-N 399.907 5.077 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)N(c1ccccn1)C1CCCCC1 921493 XUUHFXRGXQPVCG-UHFFFAOYSA-N 379.287 5.133 0 50 GKAA CCCCOc1cccc(C(=O)NC(=S)Nc2cccc3ccccc23)c1 2053652 OXYHPUATUCOJIO-UHFFFAOYSA-N 378.497 5.146 0 50 GKAA COc1cccc(OCc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc2)c1 2763359 ITKCQGJRBKKGMK-DEOSSOPVSA-N 387.479 5.082 0 50 GKAA FC(F)(F)c1cc(C(F)(F)F)c2ccc(Nc3ccc(Cl)cc3)nc2n1 3041425 QSQZKYACMGZWSX-UHFFFAOYSA-N 391.702 6.064 0 50 GKAA O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CSc1ccccc1 3133623 RQHFJJPCVJUFAQ-UHFFFAOYSA-N 378.880 6.610 0 50 GKAA O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H](Sc1ccccc1)c1ccccc1 4652363 FEBMTBCAYYMSQQ-NIRMEOIISA-N 377.553 5.605 0 50 GKAA Cc1cc(C)n(-c2nc3cc(Cl)c(Cl)cc3nc2NCc2ccccc2)n1 4745187 HXNBMKKKVDJMQM-UHFFFAOYSA-N 398.297 5.351 0 50 GKAA O=C1C[C@H](c2ccc(Cl)cc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21 4834155 SYMVAEPLXAMSBO-KLXDDXCJSA-N 399.947 5.277 0 50 GKAA CC(=O)c1cc(CN2CCC[C@@H](C(=O)c3cccc4ccccc34)C2)cs1 11948976 WXLMSBPGECTQLP-LJQANCHMSA-N 377.509 5.199 0 50 GKAA Cc1cccc(-c2cnc(C)nc2[C@H]2CCCN(C(=O)c3ccc(C)s3)C2)c1 14889059 PACSMJINTRWGSB-IBGZPJMESA-N 391.540 5.150 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1cccc(F)c1)O2 25582976 HWULAMYDBFJQKH-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA Cc1ccc(Cn2c[n+](Cc3ccc(Br)cc3)c3ccccc32)cc1 252508260 XILFBSYHMIAMCR-UHFFFAOYSA-N 392.320 5.096 0 50 GKAA Cc1ccc(C[C@H](c2nc3ccccc3[nH]2)[C@@H](C)c2nc3ccccc3[nH]2)cc1 662792 WQKUPEGKMDLING-MJGOQNOKSA-N 380.495 5.878 0 50 GKAA CC[C@@H](C(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccccc1 692766 HXEGYXMOFXUWLA-OAQYLSRUSA-N 383.451 5.536 0 50 GKAA CCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1 1807769 LFCVXVRQMCBPDT-UHFFFAOYSA-N 389.879 5.095 0 50 GKAA COc1ccccc1OCCCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1903353 IVBHTXUGVNDJIB-UHFFFAOYSA-N 387.785 5.165 0 50 GKAA CCCCc1ccc2nc(NC(=O)c3ccc(Br)o3)sc2c1 2177837 VZEYKHUSXMMBQZ-UHFFFAOYSA-N 379.279 5.247 0 50 GKAA CCOC(=O)c1ccc(COc2cccc(-c3cnc4ccccc4n3)c2)cc1 2844570 ICVDUWZCXRWCSZ-UHFFFAOYSA-N 384.435 5.053 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 2860601 SHDRMARRYGZEEW-UHFFFAOYSA-N 386.520 6.513 0 50 GKAA CCCOC(=O)c1ccc(NC(=O)c2cccc(OCc3ccccc3)c2)cc1 2968639 AWLVTIGNUCMZAF-UHFFFAOYSA-N 389.451 5.085 0 50 GKAA O=C(NCc1ccc(F)cc1)c1ccc(CSCc2cccc(Cl)c2)o1 3056376 GAWDFMYYDZYTIK-UHFFFAOYSA-N 389.879 5.436 0 50 GKAA COc1ccc(C2=NN(c3cccc(Cl)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 4372947 MMGUPZDLRDVIIP-HSZRJFAPSA-N 392.886 5.713 0 50 GKAA Cc1ccc(-c2nc3ccccc3c(C(=O)OCC(=O)c3ccccc3)c2C)cc1 4510433 JHCIVDMMHYBDCL-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA CC(C)=C[C@H]1[C@@H](C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1(C)C 4686574 XPCIBMOVRSBQDM-ICSRJNTNSA-N 380.463 5.255 0 50 GKAA C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](OC(=O)c3ccccc3)CC[C@H]12 1857524662 DIYGODQITXZLQE-QEWLDHQHSA-N 396.571 5.616 0 50 GKAA O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc2c(c1)OCO2 656557 OLZGFQSITIKVQK-UHFFFAOYSA-N 393.251 5.098 0 50 GKAA O=C(Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccco1 831520 LOCKJZIFPXWXFE-UHFFFAOYSA-N 375.211 5.091 0 50 GKAA O=C(c1ccc(CSc2ccc(Cl)cc2)cc1)N1CCc2ccccc2C1 1171383 FNABENFXSBPYAN-UHFFFAOYSA-N 393.939 5.831 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)cc1 2736914 ZXFNAPKMGROECE-UHFFFAOYSA-N 384.545 5.056 0 50 GKAA CC(=O)c1cccc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 2853790 XLVPHOIJSVFFSM-UHFFFAOYSA-N 390.283 5.571 0 50 GKAA Cc1ccccc1C1(c2ccccc2C)C[C@H]1C(=O)Nc1cccc(Cl)c1 2976944 WAGQVHJLZGQKNJ-QFIPXVFZSA-N 375.899 5.902 0 50 GKAA Cc1cc(C)c2c(-n3cccc3)c(NC(=O)Nc3ccc(Cl)cc3)sc2n1 4052804 XYEIUKGVJAZQHR-UHFFFAOYSA-N 396.903 6.001 0 50 GKAA CCCCCC[C@@H](C)Nc1cccc2c(N[C@H](C)CCCCCC)cccc12 4759799 IHBDCHNRDUFLIV-FGZHOGPDSA-N 382.636 8.381 0 50 GKAA CSc1cccc(NC(=O)CSCc2ccc(Br)cc2)c1 4813490 QISWBHONOLWSKU-UHFFFAOYSA-N 382.348 5.043 0 50 GKAA C[C@H](CCC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccccc1Cl 6416334 INFOHHHSMCGDRC-CYBMUJFWSA-N 379.287 5.377 0 50 GKAA COc1ccc(-c2nc(CN3CCC[C@H](c4ccccc4)C3)c(C)o2)cc1OC 15072688 KBUOETHZDPGIJY-FQEVSTJZSA-N 392.499 5.047 0 50 GKAA Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1ccsc1)C2 55283704 VJIGYBPDAFESRE-UHFFFAOYSA-N 394.521 5.125 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257348423 FLHHWKQCKYOIHT-XOUMLWLCSA-N 384.648 7.453 0 50 GKAA O=C(Nc1ccc(Br)cc1)[C@H]1CC1(c1ccccc1)c1ccccc1 754414 POIIRAODHHPJHZ-HXUWFJFHSA-N 392.296 5.394 0 50 GKAA O=C(CSCc1c(Cl)cccc1Cl)Nc1cccc2ccccc12 1127032 BBEOOAIQUVIISH-UHFFFAOYSA-N 376.308 6.019 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)Cc4ccc(Cl)cc4)ccc3o2)cc1C 1158328 UDIZMBGJDHCRNG-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA Cc1c(NC(=O)c2ccc(Br)o2)cccc1-c1nc2ccccc2o1 1167674 OMYOTJFITVMPPJ-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCC2 1886774 WKZNQAMSFKVFHO-UHFFFAOYSA-N 398.311 5.363 0 50 GKAA CC(C)Oc1ccc([C@H](CC(=O)Nc2nccs2)Cc2ccccc2)cc1 2236248 OMTIYJSOUQVELR-IBGZPJMESA-N 380.513 5.285 0 50 GKAA Cc1nnc(SCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)s1 2773628 JNTFUSBVFNPKAN-UHFFFAOYSA-N 391.905 5.023 0 50 GKAA Cc1cccc(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c1C 2817408 NLJOTFNEPVHTQC-UHFFFAOYSA-N 381.928 6.501 0 50 GKAA Cc1ccc(N[C@@H]2C[C@H](C)N(C(=O)c3ccccc3C)c3c(C)cccc32)cc1 2992428 WKQCNSAZNDTQPH-GBXCKJPGSA-N 384.523 6.204 0 50 GKAA O=C(c1ccco1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 5042932 TYNBZYIPYMNZDL-SWXHDSEASA-N 382.463 5.716 0 50 GKAA CC(=O)c1cccc(CN[C@H]2CC(C)(C)Cc3c2cnn3-c2ccccc2C)c1 12027358 QNRKVCHSPBZWAV-QFIPXVFZSA-N 387.527 5.187 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Nc1c(C)nn(Cc2ccccc2C)c1C 13331428 PQELYXMJLOCUHO-UHFFFAOYSA-N 398.894 5.163 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN[C@H](C)Cc3cccs3)ccc2c1 23130492 OCFPHCZODLGNAC-OAHLLOKOSA-N 377.513 5.021 0 50 GKAA CCOC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 43758826 OVZXSGDUHWBYCD-NFSSNQGUSA-N 388.636 7.015 0 50 GKAA COC(=O)c1sc2ccc(OCc3ccc4ccccc4n3)cc2c1Cl 45068874 MUELGYOMSIXINI-UHFFFAOYSA-N 383.856 5.469 0 50 GKAA COc1cc(-c2ccccc2C)cc2c1OCCN(Cc1ccc(C)s1)C2 55310529 GMTXHMQTFKWQEM-UHFFFAOYSA-N 379.525 5.435 0 50 GKAA Cc1cc(C(=O)N(Cc2ccsc2)C[C@H]2CCCO2)c2ccc(C)c(C)c2n1 77470976 HOPRDASHMFVQDD-LJQANCHMSA-N 394.540 5.043 0 50 GKAA Cc1cccc(N(C)C(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccccc23)n1 170631508 UBQROCSZDMQOHQ-UHFFFAOYSA-N 387.458 5.273 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccs2)cc1 248380459 QDHTWZIMHLUENP-UGKGYDQZSA-N 376.481 5.389 0 50 GKAA O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)c1cccc(Br)c1 629402 ICPFQRSSHRYTHI-UHFFFAOYSA-N 398.285 5.078 0 50 GKAA CCOC(=O)c1ccc(NC(=O)CSCc2ccc(Cl)cc2Cl)cc1 1063994 ACHLUEOWXULAHI-UHFFFAOYSA-N 398.311 5.042 0 50 GKAA CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1I 1137917 ZZSDSZYPBQNONC-GFCCVEGCSA-N 379.241 5.057 0 50 GKAA Cc1ccc(NC(=O)COc2cc(C)c(Br)c(C)c2)cc1Cl 1159823 KYVZIPQJAWYMHN-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(Br)cc2C)cc1 1178757 ZNKIZTIUOHXQBK-ZDUSSCGKSA-N 376.294 5.289 0 50 GKAA CCOC(=O)[C@@H](Cc1cccc(Cl)c1Cl)Sc1nc2ccccc2[nH]1 1183648 ARADTKCLUDHUFK-OAHLLOKOSA-N 395.311 5.136 0 50 GKAA CCCCOc1ccccc1NC(=O)[C@@H](C)Oc1ccc(-c2ccccc2)cc1 1787245 CMAUFXJRSLGXGQ-LJQANCHMSA-N 389.495 5.939 0 50 GKAA COc1ccc(CSCC(=O)Nc2ccccc2Sc2ccccc2)cc1 2853332 RWMRGTBDORKEQF-UHFFFAOYSA-N 395.549 5.718 0 50 GKAA CCOc1ccc(-c2nc(CN3CCC[C@H]3c3cccc(OC)c3)c(C)o2)cc1 12573584 YUPAMTGQBKYBNA-QHCPKHFHSA-N 392.499 5.394 0 50 GKAA COc1cc(CN2CCc3c([nH]c4ccccc34)C2)ccc1OCc1ccccc1 23281835 JTOFJOOPUSRCNI-UHFFFAOYSA-N 398.506 5.314 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccc(C(F)(F)F)cc2)[C@H]3CCC1 55447672 LPYCRSDEHJIWIV-QFIPXVFZSA-N 398.472 6.252 0 50 GKAA Cc1ccc2c(C(=O)N3CCC[C@@H]3C)cc(-c3cnc(C(C)C)nc3)nc2c1C 63857359 JZIYHNDPWKGAAF-INIZCTEOSA-N 388.515 5.057 0 50 GKAA Cc1ccc2nc(Nc3ccc(Cl)c(Cl)c3)nc(-c3ccccc3)c2c1 170612411 NEIQUGHWZPKMPC-UHFFFAOYSA-N 380.278 6.656 0 50 GKAA Cc1ccc2nc([C@H]3CCCN3C(=O)C3CCC(c4ccccc4)CC3)[nH]c2c1 463576597 OCHJNQXRIVFWAU-YABDQXBESA-N 387.527 5.509 0 50 GKAA CCOC[C@H]1CCCN1Cc1ccccc1OCc1c(F)cccc1Cl 823318486 SYRAQNCMUFDTSO-QGZVFWFLSA-N 377.887 5.059 0 50 GKAA OCc1ccc(CNCc2cc(F)ccc2Oc2ccc(F)c(Cl)c2)cc1 1875316675 AAVRYNRGMYMDJW-UHFFFAOYSA-N 389.829 5.193 0 50 GKAA Cc1ccc(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)cc1 645445 OAMUSPXLCOGKBP-UHFFFAOYSA-N 378.405 5.174 0 50 GKAA aggregator O=C(/C=C/c1cccc2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1 671367 SRQNSWRBGADJPX-ISLYRVAYSA-N 392.458 5.744 0 50 GKAA CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)Nc2nnc(-c3cccs3)s2)cc1 680087 ZDLNJJRVRWXJSD-HUUCEWRRSA-N 383.542 5.306 0 50 GKAA COc1ccc(OC)c(NC(=O)c2ccc(CSc3ccc(C)cc3)cc2)c1 1073186 CANKRJRTISSBBO-UHFFFAOYSA-N 393.508 5.557 0 50 GKAA COc1ccc(Cl)cc1NC(=S)Nc1ccc(Oc2ccccc2)cc1 1121973 ZRQKMKBYRUWURF-UHFFFAOYSA-N 384.888 5.950 0 50 GKAA COc1cccc(NC(=O)c2c(NC(=O)c3ccc(C)cc3)sc(C)c2C)c1 1129594 XDZBPYYJBKYHDH-UHFFFAOYSA-N 394.496 5.187 0 50 GKAA CCOc1cc(C(=O)Nc2cccc(Cl)c2Cl)cc(OCC)c1OCC 1200556 LVEXUQJQRZQEIS-UHFFFAOYSA-N 398.286 5.442 0 50 GKAA O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1ccccc1F 2079124 DIHYMWSONIBICB-UHFFFAOYSA-N 376.214 6.177 0 50 GKAA O=C(CCCCCCC(=O)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1 2133652 BFXHLEVONUGLTH-UHFFFAOYSA-N 393.314 5.911 0 50 GKAA CCCc1ccc(C(=O)N2c3ccccc3[C@@H](Nc3ccccc3)C[C@@H]2C)cc1 2931666 YHHMAILEJNEKCD-CYFREDJKSA-N 384.523 6.231 0 50 GKAA O=C(COc1ccc(-c2ccccc2)cc1)Nc1nc(-c2ccccc2)cs1 2973029 IZEJMGOXOWIJRU-UHFFFAOYSA-N 386.476 5.495 0 50 GKAA Cc1c(C(=O)OC2CCCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccccc1)C2 4910497 WHUHEFIVKUWOCG-SFHVURJKSA-N 379.500 5.506 0 50 GKAA CC[C@H](C)c1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 7079987 CTMKLIGNXKFLID-LBPRGKRZSA-N 385.813 5.890 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)c(Cl)c1 13331487 FYJUQKJHYDZLGU-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA CC[C@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccccc2)s1 17056506 JECRLDQBAOSMRP-AWEZNQCLSA-N 382.489 5.275 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1 17080878 OZEXIIUVEAFOSX-UHFFFAOYSA-N 395.503 6.641 0 50 GKAA COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccoc1)C2 20272776 QEULJOUTGSGLSA-UHFFFAOYSA-N 391.492 5.565 0 50 GKAA CCn1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccc(C(C)C)cc3)nc21 20605659 VUJBDAXIFBBDCV-UHFFFAOYSA-N 393.434 5.283 0 50 GKAA Cc1ccc(CN(Cc2cccnc2)C[C@H]2CCCN(C3CCCCC3)C2)o1 55227354 RFFAIKRKDUOESG-JOCHJYFZSA-N 381.564 5.030 0 50 GKAA O=C(C[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@H]2[C@@H]2[C@@H]1C[C@@H]([C@H]24)[C@@H]3CC(=O)c1ccccc1)c1ccccc1 257358248 SKBYWRUEZUKRPL-JVGWOQACSA-N 396.530 5.543 0 50 GKAA Cc1ccc(NC2(C(=O)N[C@@H](CC(C)C)c3cccnc3)CCCCC2)cc1 670462936 WWMXYXNPQIHYGV-QFIPXVFZSA-N 379.548 5.408 0 50 GKAA CC[C@H]1C(O)[C@H](CC)[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 822699296 UGLLVIZLFHSTBT-ZRNYENFQSA-N 378.343 5.792 0 50 GKAA Cc1cc(C(=O)Nc2ccccc2NCC(F)(F)F)c2c(c1)[C@@H](C)CCN2 2325843228 ZMADJKCDAFJXQB-ZDUSSCGKSA-N 377.410 5.141 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccc(Cl)cc1 634783 GMJZXMRBBZAUBL-UHFFFAOYSA-N 379.218 5.026 0 50 GKAA Cc1c(C(=O)N[C@H](C)c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1 668425 PSGZFJOLAKJHMT-GOSISDBHSA-N 381.479 5.339 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)/C=C/c3ccco3)cc2)cc1 843734 TVXPCRZDZOYXEU-CCEZHUSRSA-N 388.467 5.481 0 50 GKAA COc1ccc(-c2cc(C(=O)NCc3ccc(C)cc3)c3ccccc3n2)cc1 995241 IMLAFRMCGPOCHF-UHFFFAOYSA-N 382.463 5.149 0 50 GKAA COc1ccc([C@H](C)NC(=O)c2sc3ccccc3c2Cl)cc1OC 1052156 YBJOGZZVCGNUFU-NSHDSACASA-N 375.877 5.063 0 50 GKAA Cc1ccc(-c2oc3ccccc3c(=O)c2OCC(=O)OC2CCCCC2)cc1 1978289 GPGRWFRZNLJWNH-UHFFFAOYSA-N 392.451 5.023 0 50 GKAA Cc1ccc(/C=C/C(=O)Nc2scc(-c3ccccc3)c2C(=O)OC(C)C)o1 2760306 XRRLWFWOKDLVLM-VAWYXSNFSA-N 395.480 5.534 0 50 GKAA Cc1cc(C)nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)n1 3856139 OEMXIVZLLJTTAJ-UHFFFAOYSA-N 393.899 5.407 0 50 GKAA COc1ccc(CNCC[C@H](c2ccccc2OC)[C@H]2CCOC(C)(C)C2)cc1 4027192 DBOUKUPGIYVACZ-UNMCSNQZSA-N 397.559 5.173 0 50 GKAA biogenic O[C@@](c1ccccc1)(c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12 4566067 UKINYWKVNYJUIK-LJAQVGFWSA-N 386.494 6.791 0 50 GKAA Cc1ccc(-n2c(/C=C/c3ccccc3Cl)nc3ccccc3c2=O)c(C)c1 5047823 GRTSFLLHTBRIOB-WYMLVPIESA-N 386.882 5.826 0 50 GKAA CCCCCC[n+]1c(C(C)(C)C)cc(-c2ccccc2)c2c1-c1ccccc1CC2 5308731 NSYDFNZWKBIWOZ-UHFFFAOYSA-N 398.614 7.285 0 50 GKAA Cc1cc(C)cc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)c1 8335835 RSYKEWBWORUZHA-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA Fc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1 12196031 GSZYCJOQZHGZME-IFMALSPDSA-N 396.824 5.861 0 50 GKAA COc1cccc([C@H]2CCCN2Cc2nc(-c3ccc(F)c(OC)c3)oc2C)c1 12297856 JMHZNMKZNYWJIX-OAQYLSRUSA-N 396.462 5.143 0 50 GKAA CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCO[C@@]4(C)CC[C@@H]32)C1 45789070 OMFVWZWXALLAAE-ZYODCECPSA-N 375.597 5.055 0 50 GKAA in-vitro CC[C@@H](C)n1ncc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)c1C1CC1 130915275 QZGPBFYGIWNSLY-CHWSQXEVSA-N 379.426 5.241 0 50 GKAA O[C@H](CN[C@@H]1CC[C@@H]2[C@@H]1CC[C@H]1[C@H]2CC[C@H]2CCCC[C@H]21)COc1ccccc1 299872884 YZKAOVPFSARZJY-HFMHVMNASA-N 397.603 5.037 0 50 GKAA FC(F)(F)Oc1ccccc1/C=C/c1nc(-c2cnc3ccsc3c2)no1 1776002725 ABSONLOIPPPSAG-AATRIKPKSA-N 389.358 5.415 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Br)cc1F 1122784 HJOPWBHPJFLFLU-UHFFFAOYSA-N 386.648 5.038 0 50 GKAA O=C(Nc1ccc2c3c(cccc13)CC2)c1cc(Br)ccc1Cl 1216714 WERFGOXBHRUQAH-UHFFFAOYSA-N 386.676 5.607 0 50 GKAA COc1ccccc1CNc1cc(CSc2ccc(Cl)cc2)nc(C)n1 1388884 BBGKPWLXJBFAPJ-UHFFFAOYSA-N 385.920 5.351 0 50 GKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccc(F)cc3)cc2o1 1799829 GEDJJYADBOMTLP-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA O=C(OCc1c(Cl)cc(Cl)cc1Cl)c1ccc(Cl)cc1Cl 3069151 DKLGNOVUCLIDFA-UHFFFAOYSA-N 384.473 6.311 0 50 GKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4911450 FLQMWERPUQZCMW-KRWDZBQOSA-N 399.918 5.626 0 50 GKAA CC[C@H](C)N(C(=O)c1ccccc1C(=O)N([C@H](C)CC)[C@H](C)CC)[C@H](C)CC 6002969 NKNQWASGLFAYAL-WTGUMLROSA-N 388.596 5.765 0 50 GKAA Cc1cccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3ccccc3n2)c1 9015699 VAUJUBZDJPZPPG-UHFFFAOYSA-N 396.494 5.185 0 50 GKAA O=C(c1ccc(Oc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2ccsc2)C1 12430832 ORRMGRRTABDYTM-GOSISDBHSA-N 391.492 5.276 0 50 GKAA Brc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccco4)=NN32)cc1 19893759 ZWFKIXZXLGPQOX-FXAWDEMLSA-N 395.256 5.284 0 50 GKAA CCc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccccc4F)c3n2)cc1 20615148 CDDVIDBYWXACIG-UHFFFAOYSA-N 381.401 6.035 0 50 GKAA FC(F)(F)c1cccc(N2CCN(Cc3cccc(Cl)c3Cl)CC2)c1 55543126 AQHSROQGEDSKEX-UHFFFAOYSA-N 389.248 5.334 0 50 GKAA C[C@@H](NCc1nc2ccccc2n1C(F)F)c1nc2ccccc2n1C(F)F 275502468 VLIVCSIUIZLBGL-LLVKDONJSA-N 391.372 5.027 0 50 GKAA CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 1775976571 RYQRTJSEVKBKSR-FZMZJTMJSA-N 385.291 5.479 0 50 GKAA Cc1cccc(NC[C@H](O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)c1 626693 DUOFLPNDGWGKFH-SFHVURJKSA-N 399.321 5.883 0 50 GKAA Cc1ccc(-c2nnc(S[C@@H](C(=O)c3ccccc3)c3ccccc3)o2)cc1 1107354 WMEKAPXKGWIMJF-OAQYLSRUSA-N 386.476 5.761 0 50 GKAA Cc1ccc(S[C@H](C)C(=O)Nc2ccc(Br)c(Cl)c2)cc1 1118070 NUPZRKVEVWKAQI-LLVKDONJSA-N 384.726 5.530 0 50 GKAA COc1cc(OC)c(NC(=O)[C@H](C)Oc2ccc(C(C)(C)C)cc2)cc1Cl 1125578 OPAOFIMKBRPLSQ-ZDUSSCGKSA-N 391.895 5.061 0 50 GKAA COc1cc(CN2CCCC[C@H]2c2cccnc2)ccc1OCc1ccccc1 1193397 RPBNMMZXDHWKHD-QHCPKHFHSA-N 388.511 5.396 0 50 GKAA CCC(=O)Nc1ccc(NC(=O)c2cccc3c(Br)cccc23)cc1 1204186 TVRZZEANOYBTRG-UHFFFAOYSA-N 397.272 5.203 0 50 GKAA CCOc1cccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1218415 LRBRCLWIEJMADQ-UHFFFAOYSA-N 377.284 5.375 0 50 GKAA Cc1ccc(NC(=O)CSCc2c(C)c(C)c(C)c(C)c2C)cc1Cl 2522064 WFRWVEPURPEZJG-UHFFFAOYSA-N 375.965 6.062 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc3ncn4nc(-c5ccccc5O)nc4c23)C1 2798103 VNRVGUMNKQAVBT-ZDUSSCGKSA-N 392.528 5.253 0 50 GKAA CCOc1ccccc1N1CCN(C(=S)Nc2ccc([C@H](C)CC)cc2)CC1 2853101 AJAHHLWYPDJFOW-GOSISDBHSA-N 397.588 5.118 0 50 GKAA CC(C)CC(=O)N[C@H](Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl 3051361 GXPGVJNNZAKIEM-GFCCVEGCSA-N 375.148 5.291 0 50 GKAA CCCCCC[C@H](C)Nc1cccc2c(N[C@H](C)CCCCCC)cccc12 4759794 IHBDCHNRDUFLIV-SZPZYZBQSA-N 382.636 8.381 0 50 GKAA O=C(O)c1cccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c1 4821458 HEGRSKYIGLUYRG-UHFFFAOYSA-N 399.475 5.196 0 50 GKAA O=C(C(c1ccccc1)c1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1 30822696 YYSSGECOOPLVHA-UHFFFAOYSA-N 395.506 5.101 0 50 GKAA COc1cc(NC(=O)c2cc(-c3ccc(F)cc3)c(C)s2)ccc1NC(C)=O 121472616 UJVYXDIKGJHTFJ-UHFFFAOYSA-N 398.459 5.082 0 50 GKAA O=C1CCCC[C@H]1[C@@H]1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1 164580125 ROCBGWYRBGOKJX-OALUTQOASA-N 398.528 5.080 0 50 GKAA Cc1ccc(-c2ccncc2)cc1N[C@H]1CCc2ccc(Br)cc21 1875349973 VMOCLYZWZIDFFH-FQEVSTJZSA-N 379.301 5.919 0 50 GKAA Cc1ccc(NC(=O)c2ccc(-c3cccc(Cl)c3Cl)o2)cc1Cl 1138386 PMSDNCATAXMZJF-UHFFFAOYSA-N 380.658 6.468 0 50 GKAA Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Br)c(C)c2)c1 1156518 CAJDUQSZRTZLOO-UHFFFAOYSA-N 376.294 5.207 0 50 GKAA O=C(Nc1ccc2ccccc2c1)c1cc2cc(Cl)cc(Cl)c2oc1=O 1157895 VTBJQXUUWBNMCE-UHFFFAOYSA-N 384.218 5.505 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1ccccc1Cl 1180676 ZKXUPQHRHZIDMD-SOFGYWHQSA-N 385.703 5.173 0 50 GKAA COc1cc(Cl)cc2c1O[C@]1(C=C2)c2ccccc2-c2ccccc2N1C 2024253 CGGJMJZNSUVYDG-HSZRJFAPSA-N 375.855 5.724 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccccc2)sc(C)c1-c1ccc(F)cc1 2101246 YFIQBMWZAKQQAG-UHFFFAOYSA-N 383.444 5.292 0 50 GKAA O=c1c2c3c(sc2nc(SCc2ccccc2)n1-c1ccccc1)CCC3 2495068 RFJRJPMQBJXIPW-UHFFFAOYSA-N 390.533 5.228 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3s2)cc1 2949667 KQCZIMJNKUNRAX-UHFFFAOYSA-N 378.884 5.798 0 50 GKAA COc1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3C(F)(F)F)C2)cc1 4031154 QUWMLQRKJPYULP-JOCHJYFZSA-N 396.412 6.070 0 50 GKAA CC1CCN(c2nc3ccc(C(=O)NCc4ccccc4Cl)cc3s2)CC1 5144967 KFNWDIHKTWITJH-UHFFFAOYSA-N 399.947 5.116 0 50 GKAA aggregator Clc1ccccc1-c1cncnc1[C@H]1CCCN(CCCc2ccccc2)C1 11788646 KYUODJOBGUGVRY-FQEVSTJZSA-N 391.946 5.609 0 50 GKAA O=C(Nc1nnc(CSc2ccc(Cl)cc2)s1)Nc1ccccc1F 17180568 VEAYDEHZQAJYRC-UHFFFAOYSA-N 394.884 5.267 0 50 GKAA Cc1ccc2oc(C(=O)N(Cc3cccs3)c3ncccc3C)c(C)c2c1 28251751 CGVFLYLQDFOVBT-UHFFFAOYSA-N 376.481 5.662 0 50 GKAA O=C(O)c1ccccc1-c1c(-c2ccccc2)ncn1CCNc1ccccc1 65455508 FLRVVUKHOJBKNH-UHFFFAOYSA-N 383.451 5.027 0 50 GKAA CC(=O)O[C@@H](CCCN(C)C)c1ccccc1Sc1ccc(Cl)cc1 96028087 UMNNCTPCTPTJHZ-IBGZPJMESA-N 377.937 5.437 0 50 GKAA COc1cc(N[C@H](C)c2nc(C)c(-c3ccc(Cl)cc3)o2)ccc1NC(C)=O 129999118 DOVLKEYROGQOLN-CYBMUJFWSA-N 399.878 5.444 0 50 GKAA O=c1c(Oc2ccccc2Cl)coc2cc(OCc3ccc(F)cc3)ccc12 950708 ONXPQACCZNZJBA-UHFFFAOYSA-N 396.801 5.957 0 50 GKAA O=C(CSc1nc2ccccc2s1)NC(c1ccccc1)c1ccccc1 973489 XUDHEKCITIMRFH-UHFFFAOYSA-N 390.533 5.294 0 50 GKAA O=C(Nc1ccccc1OC(F)(F)C(F)F)c1ccc(Cl)cc1Cl 1159444 WXOYKCVFNNNEOK-UHFFFAOYSA-N 382.140 5.482 0 50 GKAA CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O 1186270 ZKOFKZRFPPWZEG-ZDLGFXPLSA-N 382.872 5.009 0 50 GKAA Clc1ccc(CNCC[C@@H](c2ccccc2)c2ccc3c(c2)OCO3)cc1 1798341 LEGHNZNZFBQOLP-NRFANRHFSA-N 379.887 5.381 0 50 GKAA biogenic CCc1ccc(NC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)cc1 2082457 YNPZLFZNWSJQMI-UHFFFAOYSA-N 380.491 6.333 0 50 GKAA Nc1c(C(=O)C2CC2)sc2nc(-c3ccc(F)cc3)cc(-c3ccccc3)c12 2207947 DCMPMSSNQWLGAK-UHFFFAOYSA-N 388.467 5.944 0 50 GKAA Cc1cc(Cl)cc(C)c1OCCCCCOc1c(C)cc(Cl)cc1C 2885651 NJWPMSDLEJAFCH-UHFFFAOYSA-N 381.343 6.855 0 50 GKAA Clc1ccc(-c2noc(-c3cc(-c4ccccc4)nc4ccccc34)n2)cc1 3000318 KVVZMZUGNICMOM-UHFFFAOYSA-N 383.838 6.272 0 50 GKAA CC1(C)COC(c2ccc(CN3CCc4ccccc4C3)cc2)(C(C)(C)C)OC1 3199940 DYHZUZDRHDVUTF-UHFFFAOYSA-N 393.571 5.517 0 50 GKAA Cc1cc(C)c2c(-n3cccc3)c(NC(=O)Nc3ccc(F)cc3)sc2n1 4052811 UXXXFRQPNWPAQG-UHFFFAOYSA-N 380.448 5.487 0 50 GKAA Brc1cccc(N2C[C@@H](c3ccccc3)C(c3cccs3)=N2)c1 4179082 IIKQJIJBTVEQBZ-KRWDZBQOSA-N 383.314 5.519 0 50 GKAA COc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1OC 4614460 FBOOABNBHJFPOZ-UHFFFAOYSA-N 379.481 5.248 0 50 GKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@@H]3CC(c4ccco4)=NN32)c1 4715860 XZRJSZJWPKTUTQ-FXAWDEMLSA-N 385.250 5.829 0 50 GKAA O[C@@H](COc1ccc2ccccc2c1)CN(Cc1ccccc1)Cc1ccccc1 5091721 YFZMIWFKEZNJHP-AREMUKBSSA-N 397.518 5.282 0 50 GKAA Cc1nc(-c2ccccc2)sc1C(=O)COc1ccc(Cl)c2ccccc12 6187308 CWXKFWQZVTYSCU-UHFFFAOYSA-N 393.895 6.187 0 50 GKAA Cc1ccsc1C(=O)N(Cc1ccncc1)Cc1ccc(OCC(C)C)cc1 12152605 RKZUJFUNCSKQTE-UHFFFAOYSA-N 394.540 5.329 0 50 GKAA C[C@H](NC(=O)Nc1ccccc1Br)c1ccc(C(C)(C)C)cc1 13745420 RRHNYMLVFBBTET-ZDUSSCGKSA-N 375.310 5.629 0 50 GKAA Cc1cc(N[C@H](C)c2ccccc2)n2nc(C)c(-c3ccccc3Cl)c2n1 27585558 OLUPFJMIVLOXHE-OAHLLOKOSA-N 376.891 5.840 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)n1 64801241 IHGPCBYRVQIJPK-UHFFFAOYSA-N 396.882 5.258 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CNCc3ccc(F)cc3)CCC[C@@]21C 230191393 LCFXIWMDHGFFFS-PFBJBMPXSA-N 393.590 6.749 0 50 GKAA O=C(C[C@H](c1cccc2ccccc12)n1cccc1)Nc1ccc2nc[nH]c2c1 263587029 BFGJBDAFUUBGAK-HSZRJFAPSA-N 380.451 5.136 0 50 GKAA O=C(Cc1cc2c(ccc3ccccc32)o1)OCc1csc(-c2ccccc2)n1 1875353474 UOBUEJXFAXYYTL-UHFFFAOYSA-N 399.471 5.995 0 50 GKAA Cc1cc(OCC(=O)c2ccc3ccccc3c2)c2c3c(c(=O)oc2c1)CCCC3 622111 CHPWRJGFWWLCLS-UHFFFAOYSA-N 398.458 5.395 0 50 GKAA COC(=O)c1c(C)oc2cc(Br)c(OCc3ccccc3F)cc12 623663 SFSMJFCPDKLOCW-UHFFFAOYSA-N 393.208 5.008 0 50 GKAA biogenic O=C(Cc1ccc(Br)cc1)Nc1cc(C(F)(F)F)ccc1Cl 862264 YDJKFAAQTNXNEK-UHFFFAOYSA-N 392.602 5.303 0 50 GKAA COc1ccccc1-n1sc2c(c1=S)-c1cc(C)c(C)cc1NC2(C)C 984994 YMOMBOVLMWOEPM-UHFFFAOYSA-N 382.554 6.221 0 50 GKAA O=C(NCc1ccco1)c1cccc(COc2ccc(Cl)cc2Cl)c1 1142193 AMPOCLHOAFAMCM-UHFFFAOYSA-N 376.239 5.095 0 50 GKAA CC(C)c1ccc(-c2nc(Nc3cccc(Cl)c3)sc2CC(=O)O)cc1 1176504 RPOGYHBSNIYPMJ-UHFFFAOYSA-N 386.904 5.958 0 50 GKAA Cc1cc(OCC(=O)Nc2cccc(Cl)c2Cl)ccc1Br 1215882 GUYNPVVKPCBDTE-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CCCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2 2911904 GXULNDKHKCZHAB-JWHUVLAVSA-N 390.512 5.275 0 50 GKAA C[C@@H](NC(=O)C1c2ccccc2Oc2ccccc21)C12CC3CC(CC(C3)C1)C2 4179587 RXCBQXBLUMZWLZ-KRGUIMPISA-N 387.523 5.645 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2ccccc2Cl)cc1 5073945 GZLYIUFGNCCSTO-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA CC[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 60272723 VMOPXFUKKSSVEI-YFDFESTOSA-N 396.703 8.952 0 50 GKAA Oc1cc(-c2ccc(Cl)cn2)cc2c1OCCN(C/C=C/c1ccccc1)C2 67886590 IETSIJVGSCZHFL-QPJJXVBHSA-N 392.886 5.015 0 50 GKAA COc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1ccc(C)cc1-c1nc2ccccc2[nH]1 110243523 CQJJITORTUQAOB-ROUUACIJSA-N 397.478 5.289 0 50 GKAA COc1ccc(-c2cc(C)nc3c(-c4cccc(Br)c4)cnn23)cc1 334160851 NPRANSMWNZSNOC-UHFFFAOYSA-N 394.272 5.143 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(=O)C(C)(C)C)cc12 637193 CJENTUQSBKLOTI-UHFFFAOYSA-N 380.440 5.271 0 50 GKAA biogenic O=C(Nc1ccc(Br)cc1)N(Cc1ccccc1)Cc1ccccc1 640484 MZROMVVPYOBXDS-UHFFFAOYSA-N 395.300 5.683 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1Cl 1042440 SXSMCMNJOATJHZ-UHFFFAOYSA-N 380.218 5.743 0 50 GKAA CCc1noc(C)c1C(=O)Nc1nc(-c2ccc(Cl)cc2Cl)cs1 1054428 GJGKXTOKIGYDGX-UHFFFAOYSA-N 382.272 5.228 0 50 GKAA O=C(Nc1ccccc1OCc1ccccc1)c1ccccc1Br 1464253 GUDNKWQRZXGLHY-UHFFFAOYSA-N 382.257 5.280 0 50 GKAA Cc1cc(C)cc(NC(=O)c2cccc(COc3cccc4ccccc34)c2)c1 2750323 ZBPHCNUTKHZJCS-UHFFFAOYSA-N 381.475 6.288 0 50 GKAA COc1ccc(Br)cc1-c1noc(-c2ccc(C(C)(C)C)cc2)n1 2890567 RRRRCIOLNOGMTR-UHFFFAOYSA-N 387.277 5.472 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H](c1ccc(Cl)cc1)Nc1ccccc1-2 2918407 XQQMJJXYDKSXJP-GOSISDBHSA-N 398.919 5.587 0 50 GKAA COc1cc(/C=C/c2ccc3cccc(O)c3n2)ccc1OCc1ccccc1 4755423 FMSPSCVUPXPCTL-JLHYYAGUSA-N 383.447 5.698 0 50 GKAA CCc1ccc([C@@H]2CC(=O)c3c([nH]c(C(=O)OC4CCC(C)CC4)c3C)C2)cc1 4911355 VJXFUEUZJUUDOP-YHDJDMAPSA-N 393.527 5.534 0 50 GKAA O=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1c(F)cccc1Cl 12455012 MKGOTGFKWMROLD-QFIPXVFZSA-N 396.893 5.625 0 50 GKAA Cc1cc(C)c(OCCOc2cccc3ccc(C)nc23)c(Br)c1 13285149 CSLJWSSWGNKBBB-UHFFFAOYSA-N 386.289 5.380 0 50 GKAA Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1 13330880 RVIMPQIQOYRGPA-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1cc(-c2cccs2)cc2c1OCCN(Cc1ccccc1Cl)C2 14950460 JHHJQZHVUJJJRD-UHFFFAOYSA-N 385.916 5.472 0 50 GKAA Cc1ccc(-n2cc(CN(C)[C@H](C)c3ccncn3)c(-c3cccc(C)c3)n2)cc1 55153824 CNXGQIHDLFNBHR-HXUWFJFHSA-N 397.526 5.139 0 50 GKAA CCC[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)c1ccc(F)cc1 101343553 IBVUWOBSESRAEG-KEVKATSASA-N 389.514 5.906 0 50 GKAA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 1857525336 NYSCCTYGRPAGRC-PPJOHWDSSA-N 382.592 5.690 0 50 GKAA CCOc1cc2c(cc1NCc1cccc(-c3ccccc3F)c1)O[C@H](C)C2 1875268853 ODZDIBOOUYBSLS-MRXNPFEDSA-N 377.459 5.827 0 50 GKAA CC[C@@H](C)n1nc(-c2cc3ccccc3cn2)nc1-c1ccc2ccccc2n1 1875349314 TUKLDJGQDNKGAB-MRXNPFEDSA-N 379.467 5.680 0 50 GKAA Cc1ccc(S(=O)(=O)[C@H](CC(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 637812 DGFWBBXGSANCRO-JOCHJYFZSA-N 398.911 5.436 0 50 GKAA O=C(Nc1ccc(C(=O)OCc2c(F)cccc2Cl)cc1)c1ccccc1 1116245 DXSQYKDPCLGLAT-UHFFFAOYSA-N 383.806 5.088 0 50 GKAA COc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)o2)cc1 1132538 XVWOUJMZTXNWGG-UHFFFAOYSA-N 390.266 5.235 0 50 GKAA Cc1cc2c(cc1C)-c1c(sn(-c3ccc(C(C)C)cc3)c1=S)C(C)(C)N2 1903359 FCZWEXSOGDYTLL-UHFFFAOYSA-N 394.609 7.336 0 50 GKAA CCc1ccc([C@@H](C)NC(=O)[C@H](Sc2ccccc2)c2ccccc2)cc1 2105006 FVJUVUIMXKCMPJ-WZONZLPQSA-N 375.537 5.960 0 50 GKAA CCC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CC)CC[C@@H]12 3875781 JQIYNMYZKRGDFK-RUFWAXPRSA-N 384.516 5.180 0 50 GKAA biogenic,in-man COc1cccc(NC(=O)/C=C/c2sc3ccccc3c2Br)c1 4542802 XIPINPYDAONTRU-MDZDMXLPSA-N 388.286 5.324 0 50 GKAA O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccc(-c2ccc(F)cc2)o1 5092806 KNWWICRIVCJUPB-UHFFFAOYSA-N 399.381 5.541 0 50 GKAA COc1cccc(-c2n[nH]cc2C(=O)Nc2cc(-c3ccccc3)c(C)c(C)n2)c1 1857721926 NADXICALIVVIOE-UHFFFAOYSA-N 398.466 5.016 0 50 GKAA O=C(c1cc(O)nc2ccccc12)N1CCC[C@@H]1c1cc(Cl)cc(Cl)c1 2325869754 ZTXYUKBSJPCTIH-GOSISDBHSA-N 387.266 5.225 0 50 GKAA CCOc1cccc(C(=O)Nc2cc(-c3nc4ncccc4o3)ccc2Cl)c1 678247 LXVXCTLAUHBROT-UHFFFAOYSA-N 393.830 5.194 0 50 GKAA Cc1ccc(-c2nc(NC(=O)c3cccnc3)sc2-c2ccccc2)cc1C 1109466 ASYYIQYARYZTDM-UHFFFAOYSA-N 385.492 5.741 0 50 GKAA COc1cc(OC)c(NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1Cl 1125580 OPAOFIMKBRPLSQ-CYBMUJFWSA-N 391.895 5.061 0 50 GKAA CCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 1199525 UNSYCXAZFBZECU-UHFFFAOYSA-N 393.295 5.768 0 50 GKAA COc1ccc(-c2nnc(Nc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 1241577 BTKHCOIOELZMTJ-UHFFFAOYSA-N 395.384 6.068 0 50 GKAA Cc1ccc(C(=O)CCSCCSCCC(=O)c2ccc(C)cc2)cc1 2520637 SYPDRRAVZMXPSU-UHFFFAOYSA-N 386.582 5.616 0 50 GKAA CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21 2572463 SSQJFGMEZBFMNV-WOJBJXKFSA-N 386.576 6.224 0 50 GKAA in-vivo COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccc(C)c(C)c1 2765811 MMCVALFFAFKYQD-UHFFFAOYSA-N 383.444 5.210 0 50 GKAA CC(C)SCCCCCCOc1ccc(I)cc1 2880474 OQEPUOIVEXUAKP-UHFFFAOYSA-N 378.319 5.372 0 50 GKAA C[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(Br)cc1 3003785 RNOYFCGTPAQMFA-MRXNPFEDSA-N 394.312 5.458 0 50 GKAA COc1cccc(CNC23CC4CC(CC(C4)C2)C3)c1OCc1ccccc1F 4653398 XHUOVHUTIIWKRG-UHFFFAOYSA-N 395.518 5.472 0 50 GKAA Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4910522 CMKSJKSSOKXEBI-CRPOECCBSA-N 399.918 5.625 0 50 GKAA O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H]1CCCN(C2CCSCC2)C1 12385874 OCUVRPXZFSUWNZ-IBGZPJMESA-N 383.532 5.283 0 50 GKAA Cc1ccc2nc(-c3ccc(F)cc3)c(CN[C@@H]3CCOC(C)(C)C3)cc2c1 15066630 IWZHEXOWZIHZPL-OAQYLSRUSA-N 378.491 5.397 0 50 GKAA C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]12 17987965 YXDAVHZJKJSZKJ-NPFVIJTESA-N 389.495 5.478 0 50 GKAA Cc1ccc(OC(=O)C23CC4CC(CC(C4)C2)C3)c(CCc2ccccc2)n1 22016430 XLGPCPTYZWWTHD-UHFFFAOYSA-N 375.512 5.297 0 50 GKAA CC[C@H](C)CN1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 39360222 CLVPDTFXZFHDDH-UGKGYDQZSA-N 386.543 5.431 0 50 GKAA CCCC[C@H](NCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(=O)O 262722535 WLOCMUMQKIMDQA-SFHVURJKSA-N 381.394 5.231 0 50 GKAA O=C(NCc1ccc(F)cc1)N1CCCCC[C@@H]1c1ccc(C(F)(F)F)cc1 1875306182 WTTRFTJWGNRJDR-LJQANCHMSA-N 394.412 5.671 0 50 GKAA Clc1ccc2c(c1)OCCC[C@H]2NCc1ccc2oc3ccccc3c2c1 2325878161 GTXPOZQDYCOSDW-HXUWFJFHSA-N 377.871 6.243 0 50 GKAA CCc1ccccc1NC(=O)COc1ccc(Br)cc1C(C)(C)C 944895 CUOATHPNRGZQPU-UHFFFAOYSA-N 390.321 5.327 0 50 GKAA CCOc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OCC)c1OCC 995149 ZSVMCMHZUHYPNK-UHFFFAOYSA-N 398.286 5.442 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2cccc(-c3nnc(-c4ccccc4)o3)c2)c1 1108565 PEKXAIMZRLKBJP-UHFFFAOYSA-N 399.450 5.038 0 50 GKAA Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2ccc(C(C)C)cc2)CC1 2562100 GTQNFNQOFNKVTM-UHFFFAOYSA-N 387.980 5.291 0 50 GKAA COc1ccccc1NC(=O)c1ccc(COc2cccc3ccccc23)cc1 2752935 NGEBHCLEAVAEDL-UHFFFAOYSA-N 383.447 5.680 0 50 GKAA CC[C@H](C)c1ccc([C@H](CC)NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1 2789286 BNMPHXCQZIQITG-XOBRGWDASA-N 397.902 5.841 0 50 GKAA CC(C)Oc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 2998158 VZVPMENZXXQBJW-UHFFFAOYSA-N 393.870 5.611 0 50 GKAA O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cccc(Br)c1 4786404 QVZBSXOZSJDLBD-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA CC(=O)Oc1cccc2ccc(/C=C/c3ccc(OCc4ccccc4)cc3)nc12 4845356 OFRFWQFBYRVSGD-GXDHUFHOSA-N 395.458 5.910 0 50 GKAA COc1ccc(/C=C/c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C)cc1 5008765 DQNXHVHGZDHUHM-DTQAZKPQSA-N 378.495 6.024 0 50 GKAA O=C(OCc1cc(-c2ccc(Cl)cc2)on1)c1cccc(C(F)(F)F)c1 5671051 NDDCNLGAJNJNFX-UHFFFAOYSA-N 381.737 5.371 0 50 GKAA CSc1cccc(CN[C@@H]2CCCc3c2cnn3-c2cccc(C)c2C)c1 12431023 AADDJWQPMVTQBM-OAQYLSRUSA-N 377.557 5.378 0 50 GKAA Cc1cccc(NC(=O)CCC2CCN(C(=O)CCCc3cccs3)CC2)c1 12471467 VBIVRZMRBWEFAM-UHFFFAOYSA-N 398.572 5.037 0 50 GKAA CN1CCc2ccccc2[C@@]12C[C@@H](c1ccccc1)c1c(ccc3ccccc13)O2 101358580 AQKKAFOHJNMXGQ-CUBQBAPOSA-N 391.514 6.095 0 50 GKAA Cc1cc(=O)c(C2=Nc3ccccc3S[C@@H](c3ccc(F)cc3)C2)c(O)o1 137703660 IJBXQWBQSIRVMP-LJQANCHMSA-N 381.428 5.151 0 50 GKAA CCCC[C@H](CC)COC(=O)[C@@H]1CC=CC[C@H]1C(=O)OC[C@H](CC)CCCC 248291072 SVVBLKNHJWTATO-CIAFKFPVSA-N 394.596 6.088 0 50 GKAA in-vitro CCCCC[C@@H]1OC[C@@]2(COC(=O)NC3CCCCC3)[C@@H](C)C=C(C)[C@H]1[C@@H]2C 252679434 MIQXWLSSVRFKLI-LPVXIZACSA-N 391.596 5.859 0 50 GKAA COCCC[C@H]1CCCCN1C(=O)c1cccc(-c2ccccc2SC)c1 299791388 FISFXXAXLJCNKP-HXUWFJFHSA-N 383.557 5.497 0 50 GKAA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(F)cc1 1875305929 MZCFTXXAEBYQSL-IBGZPJMESA-N 380.385 5.474 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cc2ccccc2o1 841546 KFIMOBLSENKRBT-UHFFFAOYSA-N 388.810 6.147 0 50 GKAA CCC(=O)NC(=S)Nc1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 1179612 POEBTHQFHZINFZ-UHFFFAOYSA-N 394.283 5.025 0 50 GKAA O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1 1182322 FTNHOLUAZRMCEM-UHFFFAOYSA-N 399.277 5.427 0 50 GKAA COC(=O)c1ccc(Oc2nc(-c3ccccc3)cc(-c3ccc(C)cc3)n2)cc1 1188140 DNRJQJSKWXBGRB-UHFFFAOYSA-N 396.446 5.698 0 50 GKAA COc1cccc(-n2c(-c3ccccc3)nc(=S)c3c2CC(C)(C)OC3)c1 2245074 KJHXZCNCUAHHRS-UHFFFAOYSA-N 378.497 5.129 0 50 GKAA Cc1ccc([C@@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2315429 YWJOVLXUXLSVDO-MHZLTWQESA-N 391.514 6.033 0 50 GKAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c(C)n1 2755280 QDQSAWYTPFCQLB-QGZVFWFLSA-N 398.510 5.226 0 50 GKAA Cc1ccc(C)c([C@@H](NC(=O)COc2ccc(Cl)cc2)c2ccccc2)c1 2856917 HNHFSFDUBZCJAK-QHCPKHFHSA-N 379.887 5.241 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)cc1Cl 2976087 RKPKJSAFQZDHEJ-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA COc1ccc(-c2cn3c(C)c(C(=O)Nc4cc(C)cc(C)c4)sc3n2)cc1 8611155 LTRJELCQISIBIM-UHFFFAOYSA-N 391.496 5.249 0 50 GKAA Fc1ccc([C@H]2CCCN2Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 12574531 WQIMFLMJIANBMI-QGZVFWFLSA-N 391.368 5.232 0 50 GKAA Cc1ccc(OCCSc2nc3ccccc3n2CCC(=O)O)c(C(C)C)c1 13576117 YFEYAVVREMGIFK-UHFFFAOYSA-N 398.528 5.114 0 50 GKAA FC1CCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CC1 72429511 XMBPOKYOGNTIOB-UHFFFAOYSA-N 389.474 5.279 0 50 GKAA O=[S@](Cc1cn2cc(Cl)cc(Cl)c2n1)Cc1cccc2ccccc12 170643312 XBEKLFPFDSGIBR-VWLOTQADSA-N 389.307 5.243 0 50 GKAA Cc1ccc(S(=O)(=O)[C@@H](CC(=O)c2ccccc2)c2ccc(Cl)cc2)cc1 637809 DGFWBBXGSANCRO-QFIPXVFZSA-N 398.911 5.436 0 50 GKAA Cn1c(SCCc2ccccc2)nnc1-c1sc2ccccc2c1Cl 938558 QAIBSHKCBRGYDH-UHFFFAOYSA-N 385.945 5.685 0 50 GKAA CCCN(CCC)C(=O)c1cc(-c2ccc(OC)cc2OC)nc2ccccc12 995215 HFAAJLHJCCNFEP-UHFFFAOYSA-N 392.499 5.181 0 50 GKAA Cc1ccc2nc(NC(=O)[C@H](C)Oc3ccc(Cl)cc3Cl)sc2c1 1162026 QSASOMYEQDMWFO-JTQLQIEISA-N 381.284 5.318 0 50 GKAA COc1cc(CN2CCCC[C@@H]2c2cccnc2)ccc1OCc1ccccc1 1193403 RPBNMMZXDHWKHD-HSZRJFAPSA-N 388.511 5.396 0 50 GKAA O=C(Nc1cccc(Br)c1)c1ccccc1CCc1ccccc1 2881153 UNEKBZPVLIGVGQ-UHFFFAOYSA-N 380.285 5.487 0 50 GKAA COc1ccc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cl 2950960 KWZIGDXUWSXAGW-UHFFFAOYSA-N 397.702 5.639 0 50 GKAA Cc1ccccc1C1(c2ccccc2C)C[C@@H]1C(=O)Nc1cccc(Cl)c1 2976945 WAGQVHJLZGQKNJ-JOCHJYFZSA-N 375.899 5.902 0 50 GKAA CCCOc1ccc(Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1 2984761 ADBPFQNKRNEEFX-UHFFFAOYSA-N 378.453 5.449 0 50 GKAA Cc1cc(C(F)F)nc2sc3c(c12)N[C@H](c1ccc(Cl)cc1)NC3=O 6613247 OSUZFUAFEOIYGI-HNNXBMFYSA-N 379.819 5.050 0 50 GKAA O=C(Nc1ccc(Br)c(Cl)c1)Nc1ccc(Cl)cc1Cl 13321284 XYJTVWMHJASCMP-UHFFFAOYSA-N 394.483 6.053 0 50 GKAA C[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1Cl 13329851 IZJIXNXIOXBXRJ-SECBINFHSA-N 377.193 5.895 0 50 GKAA CSCc1ccc(C(=O)N2CCC[C@H](C(=O)c3ccc4ccccc4c3)C2)o1 15068942 CQWTZZFAIWFLMR-IBGZPJMESA-N 393.508 5.031 0 50 GKAA CCCCn1nc(NC(=O)c2cccc(Cl)c2)c2cc3ccccc3nc21 17016857 AEDJBYVLDFGVLZ-UHFFFAOYSA-N 378.863 5.290 0 50 GKAA CCC(CC)CN1CCC(C(=O)Nc2ccccc2-c2cccc(OC)c2)CC1 19228006 ZWCZEIYDLXFWRI-UHFFFAOYSA-N 394.559 5.449 0 50 GKAA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3C=C[C@]12C 253609790 KRBPSZPEGAZZAB-LZIWUBSKSA-N 386.576 5.580 0 50 GKAA COCC[C@@H]1CCCN(C(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)C1 426548536 PKDVMBOOVGJJHL-HNNXBMFYSA-N 375.871 5.035 0 50 GKAA COc1ccc(Cl)cc1NC(=O)COc1cc(Cl)c(Cl)cc1Cl 640792 UDGPHUWYKVYZRH-UHFFFAOYSA-N 395.069 5.326 0 50 GKAA CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 945146 SVPSHDZDTAZLAZ-UHFFFAOYSA-N 380.440 5.444 0 50 GKAA C[C@@H]1C[C@@H](C)CN(C(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)C1 1459811 WHTJUEZQSBSNAX-HZPDHXFCSA-N 378.903 5.673 0 50 GKAA CCOC(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 2858870 CRGOICAWWDJWIH-UHFFFAOYSA-N 386.757 5.180 0 50 GKAA O=C(Nc1cccc(C(=O)N2CCCCC2)c1)C(c1ccccc1)c1ccccc1 2882862 XDWGHZAFKJHOHY-UHFFFAOYSA-N 398.506 5.083 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CNc1cccc(Cl)c1C 2928722 NPHKFDDXZZPQNO-UHFFFAOYSA-N 391.898 6.991 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1C(F)(F)F 2999122 YYMAZBXRXNCFIF-UHFFFAOYSA-N 379.765 5.773 0 50 GKAA CCOc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3CC)c3ccccc3n2)cc1 4903342 ZSCJDEXMOJDEGP-IBGZPJMESA-N 388.511 5.705 0 50 GKAA O=C(CCC1CCN(C/C=C/c2ccccc2)CC1)Nc1ccccc1Cl 11838433 WTPASCGZPRNQIH-RMKNXTFCSA-N 382.935 5.484 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN3CCCC[C@H]3c3ccccn3)ccc2c1 12430313 CMJLYRSPJYHRDQ-DEOSSOPVSA-N 398.510 5.361 0 50 GKAA COc1cc(-c2nc(CN3CCC[C@@H]3c3ccccc3OC)c(C)o2)ccc1F 12458351 ZGRZRJYNNWFRAM-HXUWFJFHSA-N 396.462 5.143 0 50 GKAA Cc1oc(-c2ccsc2)nc1CN1CCC(Oc2ccc(Cl)cc2)CC1 19757289 KZLJZRCCVNLRNS-UHFFFAOYSA-N 388.920 5.408 0 50 GKAA Cc1nn(-c2ccccc2F)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20603222 ILLWNKGFBRABPR-UHFFFAOYSA-N 397.356 5.201 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C4CC4)c3n2)cc1 20608015 LMKMYNTWXCFPJC-UHFFFAOYSA-N 391.418 5.037 0 50 GKAA CCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1 36294592 FRMYAMAGHYHNKF-UHFFFAOYSA-N 381.519 7.120 0 50 GKAA in-vivo CC1=CC[C@@H]2C(=O)N(c3ccc(Oc4ccc(C(C)(C)C)cc4)cc3)C(=O)[C@H]2C1 100819543 ZHPHBZCWGGOMDX-VXKWHMMOSA-N 389.495 5.622 0 50 GKAA Brc1ccc2c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c2c1 142326724 WNJONVVVRMCDDZ-UHFFFAOYSA-N 398.303 7.213 0 50 GKAA in-vitro O=C(O)c1cc(Cl)cc2c1[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]1[C@H](c1ccc(F)c(F)c1)N2 230043639 NOBCPIABFOJRDO-NXWZKTEDSA-N 389.829 5.613 0 50 GKAA O=C(C[C@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]5[C@@H](C[C@H]1[C@@H]5[C@H]24)[C@@H]3CC(=O)c1ccccc1)c1ccccc1 257358250 SKBYWRUEZUKRPL-LSYLMJOGSA-N 396.530 5.543 0 50 GKAA CC(=O)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@]12C 1848443663 NYJPQNDSCIEILZ-GUDARHDESA-N 386.620 6.322 0 50 GKAA CC(C)[C@H](NC(=O)N(C)Cc1cccc(Cl)c1)c1ccc(C(F)(F)F)cc1 1875305909 MDNMCNCVNZSLQX-SFHVURJKSA-N 398.856 5.898 0 50 GKAA Cc1c(NC(=O)c2csc(C3CCCCC3)c2)cccc1N1C(=O)CCC1=O 2325763660 DJMKYNONYVDRDU-UHFFFAOYSA-N 396.512 5.010 0 50 GKAA CCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)c1ccccc1F 656862 ZXDMTIGIQFTKTG-UHFFFAOYSA-N 387.407 5.122 0 50 GKAA C[C@@]12C(=O)N(c3ccccc3Cl)C(=O)[C@@H]1C1c3ccccc3C2c2ccccc21 1180792 HCAGGONZRHMCBA-YQDNHFOKSA-N 399.877 5.127 0 50 GKAA O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 1776344 SVZWZRDNTNXSTO-UHFFFAOYSA-N 391.470 5.633 0 50 GKAA CCCCCc1ccc(OCCCC[n+]2ccccc2C)c(CCCCC)c1 4567065 MDCBYWYOWYEYRK-UHFFFAOYSA-N 382.612 6.607 0 50 GKAA CC(=O)Oc1cccc2ccc(/C=C/c3ccc(-c4ccc(Cl)cc4)o3)nc12 4906207 RDNLWSDKSOEBIA-VAWYXSNFSA-N 389.838 6.244 0 50 GKAA CC(C)CCC[C@H](C)CCOc1ccc(OCC[C@@H](C)CCCC(C)C)cc1 5019607 KXBVZLQGEJXWDW-ZEQRLZLVSA-N 390.652 8.149 0 50 GKAA CC(C)c1nc2cccnc2n1C1CCN(Cc2cc3ccccc3s2)CC1 11967079 DURCENILNBZWKB-UHFFFAOYSA-N 390.556 5.607 0 50 GKAA OCC1(Cc2cccc(C(F)(F)F)c2)CCN(Cc2ccccc2Cl)CC1 12583168 USSNMLXXCRDXGD-UHFFFAOYSA-N 397.868 5.176 0 50 GKAA Cc1ccc2cc(CN(C(=O)c3cccc(Cl)c3)C3CC3)c(N(C)C)nc2c1 14980781 GOPMTABXSKVSIZ-UHFFFAOYSA-N 393.918 5.067 0 50 GKAA CCn1c2ccccc2c2cc(CN(CCN(C)C)Cc3ccccc3)ccc21 19636339 AWQBVAUVTFRSOC-UHFFFAOYSA-N 385.555 5.378 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21 20604055 BRZRFBVRGKZPPB-JTQLQIEISA-N 379.407 5.111 0 50 GKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccccc4)nc32)c1 20604495 SZTDUYMJXIEBCC-UHFFFAOYSA-N 395.434 5.356 0 50 GKAA O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1c1ccc(Oc2cccc3ccccc23)cc1 100554697 DXWNEBLAIMZSMI-DODAUVCRSA-N 383.447 5.168 0 50 GKAA C[C@](O)(c1cccc(O[C@@H]2CCCCO2)c1)[C@H](c1ccccc1)c1ccccn1 101357404 POFXGBRRNIAACZ-SDHSZQHLSA-N 389.495 5.027 0 50 GKAA COc1cccc(COc2ccc3c(=O)c(-c4ccccc4OC)coc3c2)c1 1131715 HXDJKVWBPWQRCL-UHFFFAOYSA-N 388.419 5.056 0 50 GKAA biogenic CCOc1ccccc1Nc1nc(-c2cc(C)ccc2C)c(CC(=O)O)s1 1175119 OYLLZHCNUUOXOO-UHFFFAOYSA-N 382.485 5.196 0 50 GKAA CCOc1cc(C(=O)Nc2ccc(C)c(Cl)c2)cc(OCC)c1OCC 1189402 WVWSMWVGWVSALO-UHFFFAOYSA-N 377.868 5.097 0 50 GKAA CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)Cc1ccccc1 2060374 GJYRIHISKGCYAH-UHFFFAOYSA-N 399.899 5.426 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)NCCSCc3ccco3)cc2)cc1 2875331 BXHSICAYSSTRCE-UHFFFAOYSA-N 397.565 5.544 0 50 GKAA COC(=O)CCCCCCCCCCNC(=O)c1cc(F)c(F)cc1Cl 4614923 BIOKLMXHEFBUGO-UHFFFAOYSA-N 389.870 5.032 0 50 GKAA C[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(=O)NC(C)(C)C 7259613 UYSXVXXNXVOEIK-HNNXBMFYSA-N 380.513 5.404 0 50 GKAA Brc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1 9069542 CYDCXRNSUAEPEB-UHFFFAOYSA-N 377.245 5.198 0 50 GKAA O=C(O)c1cccc2c1N[C@H](c1cc(Cl)cc(Cl)c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@@H]21 247377606 INPSTTSVKOBIOZ-ZZFAQSIGSA-N 388.294 5.988 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CCC2=C3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257348342 DRMLZOPADVROSS-AIWFSASISA-N 398.675 7.987 0 50 GKAA c1ccc(S[C@H]2[C@H]3CC[C@H]4[C@H]3[C@@H]3[C@@H]2CC[C@H]3[C@@H]4Sc2ccccc2)cc1 257359113 YMRRKFFMOFJVIH-OSMSODGMSA-N 378.606 6.620 0 50 GKAA O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)[C@H]1C[C@@H]1c1cccc(F)c1 1775975316 AACTXVIKHIACFS-UXHICEINSA-N 399.425 5.285 0 50 GKAA O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@@H]1C[C@@H]1c1cccc(F)c1 1775977185 RYIWTRHGTREURK-NHCUHLMSSA-N 399.425 5.285 0 50 GKAA O=S(=O)(Nc1ccc2oc3c(c2c1)CCCC3)c1cccc2ccccc12 950311 ULBRLZFDNLZRFI-UHFFFAOYSA-N 377.465 5.266 0 50 GKAA Cc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc4ccccc34)c2)c1 1176803 FVCYUPXHNBPQGO-UHFFFAOYSA-N 380.447 5.653 0 50 GKAA Cc1ccc(-c2csc(NC(=O)CCCOc3ccc(Cl)cc3)n2)cc1 1773659 GSCQYZDYXZVIEV-UHFFFAOYSA-N 386.904 5.570 0 50 GKAA COc1ccc(-c2nnc(Oc3cccc(NC(C)=O)c3)c3ccccc23)cc1 2276805 ARVLQWSSDPCJGO-UHFFFAOYSA-N 385.423 5.056 0 50 GKAA COc1ccc(-c2cc(C(=O)Oc3ccc(C)cc3)c3cc(C)ccc3n2)cc1 2328905 KWGHYOIMLMBLNR-UHFFFAOYSA-N 383.447 5.746 0 50 GKAA Cc1sc(NC(=O)c2sc3ccccc3c2Cl)nc1-c1ccccc1 2749148 UFSAXCMUTQUCNO-UHFFFAOYSA-N 384.913 6.239 0 50 GKAA CCN(CC)c1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1 2811562 HOPHVHSAMUEEJY-UHFFFAOYSA-N 390.712 5.559 0 50 GKAA COc1ccc([C@H](CC(=O)c2ccc(C)cc2)Nc2ccc(Cl)cc2)cc1 2884885 INEAANOWKXCWFW-QFIPXVFZSA-N 379.887 6.083 0 50 GKAA Clc1ccc(-c2nnc(-c3cc(-c4ccccc4)nc4ccccc34)o2)cc1 2892963 GJQPUKVZKHONBH-UHFFFAOYSA-N 383.838 6.272 0 50 GKAA Clc1cccc(OCCCCn2c3ccccc3c3ccccc32)c1Cl 2992122 MWVBAPDECAQHBA-UHFFFAOYSA-N 384.306 6.961 0 50 GKAA O[C@H]1Cc2ccccc2-c2ccccc2[C@H](O)Cc2ccccc2-c2ccccc21 3075567 VBACXCCADBDZTK-HNRBIFIRSA-N 392.498 5.886 0 50 GKAA CCOc1ccc(C2=NN3[C@H](C2)c2ccccc2O[C@@H]3c2ccc(C)cc2)cc1 4146221 KKJBWYAGHOQEEX-ILBGXUMGSA-N 384.479 5.636 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3cccs3)cc(-c3ccccc3)nc12 6527107 AJHHSARKLLQPIO-UHFFFAOYSA-N 392.911 5.855 0 50 GKAA C[C@H](NC(=O)c1sc2cccc(F)c2c1Cl)c1ccc(C(C)(C)C)cc1 6763499 YRZWLPHDFSDRIU-LBPRGKRZSA-N 389.923 6.482 0 50 GKAA Cc1oc(-c2ccc(F)cc2)nc1CN(C)Cc1cccc(C(F)(F)F)c1 11714239 WUZUYPZXKZJMQL-UHFFFAOYSA-N 378.369 5.440 0 50 GKAA Cc1ccc(CN(C)Cc2nc(C(c3ccccc3)c3ccccc3)no2)cc1 12762836 UCGKBEZLXWPTQI-UHFFFAOYSA-N 383.495 5.190 0 50 GKAA CC(=O)N1C(c2ccccc2)=Nc2ccc3ccccc3c2[C@@H]1c1ccccc1 22205928 BBIHENZHZRBKEX-VWLOTQADSA-N 376.459 5.870 0 50 GKAA CO[C@@H](C)c1ccc(-c2ccc(-c3nc(COc4ccccc4)no3)cn2)cc1 72156982 VLGLQDDIHBHRNQ-INIZCTEOSA-N 387.439 5.085 0 50 GKAA C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4c[nH]c5nccc-5c4)cc3c21 1857570971 LCQSLPADLYHOIN-HNNXBMFYSA-N 390.450 5.084 0 50 GKAA O=C(N[C@@H]1CCC[C@@H](c2cccc(Cl)c2)C1)c1cc2ccc(F)cc2nc1O 1875341618 ZSAJLOGICOLHIC-RDTXWAMCSA-N 398.865 5.189 0 50 GKAA COc1ccc(NC(=O)c2ccc(COc3cccc4ccccc34)cc2)cc1 673166 ZZVJXAGFHKJYOR-UHFFFAOYSA-N 383.447 5.680 0 50 GKAA O=S(=O)(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc2ccccc2c1 1026608 UBXDBFOJJZHTFS-UHFFFAOYSA-N 395.480 5.072 0 50 GKAA C[C@@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccccc1 1063757 OBNKLXCMXWYASJ-GFCCVEGCSA-N 393.792 6.110 0 50 GKAA Cc1ccccc1Cn1cc(NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cn1 2763594 ZEPXTBQRNBEYFR-PKTZIBPZSA-N 387.527 5.280 0 50 GKAA COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1F 4199442 AEVXTBIXYOCVNH-NRFANRHFSA-N 380.850 5.843 0 50 GKAA Brc1ccc([C@@H]2CC(c3ccncc3)=NN2c2ccccc2)cc1 4566710 NHZCIBWBEMEUFD-FQEVSTJZSA-N 378.273 5.200 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO 4654971 DCPCOKIYJYGMDN-HUDVFFLJSA-N 378.553 5.029 0 50 GKAA endogenous,in-man Cc1c(C(=O)OC2CCC(C)CC2)[nH]c2c1C(=O)C[C@H](c1ccc(F)cc1)C2 4910438 GHFQWLOBRYPVQT-CRPOECCBSA-N 383.463 5.110 0 50 GKAA C[C@@H](Oc1ccc(F)cc1)C(=O)c1ccc([C@@H](C)Oc2ccc(F)cc2)nc1 6202075 UAIBXYCWQNAVSG-HUUCEWRRSA-N 383.394 5.150 0 50 GKAA Oc1cc(-c2cccs2)cc2c1OCCN(Cc1ccc3ccccc3c1)C2 14989110 NYWPEQRAHSXGIK-UHFFFAOYSA-N 387.504 5.669 0 50 GKAA COc1ccccc1CNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12 17081050 NWZLDOQVIICXDT-UHFFFAOYSA-N 396.490 5.457 0 50 GKAA Cc1ccc2oc(C(=O)NC[C@H](c3cccs3)N3CCCCC3)c(C)c2c1 28293262 PXSITLVAWQGVJE-GOSISDBHSA-N 382.529 5.068 0 50 GKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)CCc1ccccc1 828391 ZETPGSWDRUSIGL-UHFFFAOYSA-N 397.590 6.421 0 50 GKAA O=C(Nc1cccc(-c2csc(NCc3ccco3)n2)c1)c1ccccc1 888673 QJCPUJLNKCWFEV-UHFFFAOYSA-N 375.453 5.268 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(NC(=O)[C@H]3CC=CC[C@H]3C(=O)O)cc2)cc1 991648 GEKMGXOSWJZGLZ-LEWJYISDSA-N 393.483 5.382 0 50 GKAA Cc1ccc(C(=O)Nc2cc(-c3nc4ccccc4o3)ccc2C)c(Cl)c1 1138892 BYGIMMPTPLQXOQ-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(O)Cc1sc(Nc2ccc(Cl)cc2Cl)nc1-c1ccccc1 1178103 SGWOWIZGYJHAQF-UHFFFAOYSA-N 379.268 5.488 0 50 GKAA O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(-c2cccc(Cl)c2)o1 1208298 KUQAELJCMOMBAI-UHFFFAOYSA-N 380.856 5.976 0 50 GKAA O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl 1210869 JSJDWSWBDHICIN-UHFFFAOYSA-N 399.277 5.176 0 50 GKAA CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCc3cccc(F)c3)cc12 1799064 SPCWLBRLZPSUOX-UHFFFAOYSA-N 390.410 5.995 0 50 GKAA biogenic O=c1c(-c2ccc(Cl)cc2)coc2cc(OCc3ccccc3F)ccc12 1915171 AZZJAXQRWGGBNW-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA biogenic COc1ccc(CNCCc2ccc(Cl)cc2)cc1OCc1ccccc1 2770618 BZKFKMJKMGZZKC-UHFFFAOYSA-N 381.903 5.260 0 50 GKAA CC[C@@H](Sc1nc2ccccc2s1)C(=O)Nc1cccc2ccccc12 2774600 DSHGLPSRHOVHTM-GOSISDBHSA-N 378.522 5.959 0 50 GKAA O=C(O)c1c(Oc2ccc(Cl)cc2)c(-c2ccccc2)nc2ccccc12 4091456 JNVWYYOEZYFXMH-UHFFFAOYSA-N 375.811 6.046 0 50 GKAA Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4911208 PWFZBJCOZLSFNH-KRWDZBQOSA-N 381.516 5.346 0 50 GKAA Cc1nn(Cc2ccccc2)c2nc(-c3ccc4c(c3)OCO4)cc(C(F)F)c12 20615062 MUPNTVUZKYSDIY-UHFFFAOYSA-N 393.393 5.121 0 50 GKAA Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)C3CCCCC3)ccc12 55393862 AXYHTZILPCIDPN-UHFFFAOYSA-N 390.479 5.486 0 50 GKAA Cc1c(NC(=O)c2ccccc2SC(F)F)cnn1-c1cccc(Cl)c1 151992724 RRTQKYMRTCJLLC-UHFFFAOYSA-N 393.846 5.401 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)NCc1cc(C)nc(N2CCCC2)c1 2325863049 SFPGEUHAVJATLN-UHFFFAOYSA-N 391.515 5.009 0 50 GKAA O=C(Nc1ccccc1Cl)Nc1ccc(Cl)cc1C(=O)c1ccccc1 640626 NVPGQVUGVWMOQM-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA CCOc1c(Cl)cc(C(=O)Nc2ccc(Br)cc2)cc1Cl 692788 TXVJXVLRIBBVJT-UHFFFAOYSA-N 389.076 5.407 0 50 GKAA O[C@@H](CNC1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 758192 JAEHRJLXQLQEPU-KRWDZBQOSA-N 391.342 5.385 0 50 GKAA Cc1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1Cl 1139528 GTINDIJQFABTBK-UHFFFAOYSA-N 382.630 5.314 0 50 GKAA CC(C)(C)[C@@H]1CC=C2C(=C(Nc3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)C1 1422865 VAWMKCNQDSNMFL-OAHLLOKOSA-N 394.465 6.018 0 50 GKAA Cc1ccc(N2C3=[N+](CCCCC3)C[C@@]2(O)c2ccc(-c3ccccc3)cc2)cc1 1909475 LGWLGGJAFGWMQU-HHHXNRCGSA-N 397.542 5.312 0 50 GKAA Cc1ccc(-n2c(SCc3ccccc3)nc3c([nH]c4ccccc43)c2=O)cc1 2720685 KFVAWUIWMVABQG-UHFFFAOYSA-N 397.503 5.468 0 50 GKAA CCCOc1ccc(C(=O)Nc2nc(-c3ccc(C(C)C)cc3)c(C)s2)cc1 2738128 JLUXIHWAUDOIJS-UHFFFAOYSA-N 394.540 6.283 0 50 GKAA Cc1cc(OCc2nnc(SC/C=C/c3ccccc3)n2C)ccc1Cl 2863215 PVDQEXZZNAXSSG-RMKNXTFCSA-N 385.920 5.161 0 50 GKAA Fc1cccc(CSc2nnc(-c3ccccc3Cl)n2-c2ccccc2)c1 2865530 IFEQRVPCUCZLSI-UHFFFAOYSA-N 395.890 6.019 0 50 GKAA CC(=O)Nc1ccc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)cc2)cc1 2868417 PRWOSSLEJYVCJL-UHFFFAOYSA-N 385.423 5.014 0 50 GKAA O=C(O)c1ccccc1-c1ccc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)o1 2882063 MQOXUDREGVJRPV-UHFFFAOYSA-N 393.782 5.212 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC[C@@H](c3nc4ccccc4o3)C2)c(C)o1 20294655 SDQBFVWNDISINJ-MRXNPFEDSA-N 393.512 5.541 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)c3c(=O)[nH]c(=S)n(C(C)C)c3n2)s1 20603316 NWJWUMKLSMHZRA-UHFFFAOYSA-N 385.436 5.091 0 50 GKAA CCCn1nc(C)c2c(C(F)(F)F)cc(-c3cccc(OC(F)F)c3)nc21 20615642 AEFPFUZPEUARDB-UHFFFAOYSA-N 385.336 5.437 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN(C)CCc1ccccc1 22077752 FWOCJOZGUIKRAJ-UHFFFAOYSA-N 385.507 6.091 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN3Cc3scnc3C)c2)c1 95524530 LIMWSMMMIZILRC-NRFANRHFSA-N 391.540 5.030 0 50 GKAA O=C(Nc1nc(-c2ccc(O)cc2)cs1)c1ccc(-c2ccccc2F)o1 170636287 NCTMIASNSBTOLP-UHFFFAOYSA-N 380.400 5.167 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C(=O)CCC[C@]4(C)[C@H]3CC[C@@]12C 257346674 DLLMWILXSWQKHZ-XLDSYAJBSA-N 386.664 7.677 0 50 GKAA Cc1sc(NC(=O)CCCOc2ccc(F)cc2)nc1-c1ccc(F)cc1 1875257645 JWUHFFFWECEQJV-UHFFFAOYSA-N 388.439 5.194 0 50 GKAA Cc1cc(Br)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1 674992 SDBPANWSAJJZMA-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CC(C)c1ccc(/C=C/C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1 1164618 DSFDBBQLHMUDTD-DTQAZKPQSA-N 384.479 5.714 0 50 GKAA Cc1cc(OCC(=O)Nc2ccccc2-c2ccccc2)ccc1Br 1217009 CPVVQOXXQUTAHW-UHFFFAOYSA-N 396.284 5.442 0 50 GKAA Cc1ccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)cc1 1797475 YHDFJDDGMMOSKZ-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c(OC)c1 2296195 QPJPVLQOQCFPLQ-OAQYLSRUSA-N 394.858 5.128 0 50 GKAA CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1cccc(C)c1 2841368 IDPPQMNVNOVGHJ-UHFFFAOYSA-N 394.544 5.128 0 50 GKAA C[C@H]1CC2=C(N=C(S)N[C@@H]2c2ccc(F)cc2)/C(=C/c2ccc(F)cc2)C1 8672214 FFYCJYXISQRSOH-ZSWMVCLDSA-N 382.479 5.663 0 50 GKAA COc1ccc(-c2nc(CN(C)Cc3cccc4cnccc34)c(C)o2)cc1C 11946517 QIBSHUPEVUKMPI-UHFFFAOYSA-N 387.483 5.147 0 50 GKAA Cc1ccc(-c2cc(C(=O)N(Cc3cccc(F)c3)c3ccccn3)no2)cc1 1857798659 USFQMIVUOQETDW-UHFFFAOYSA-N 387.414 5.031 0 50 GKAA CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)Nc2nnc(-c3cccs3)s2)cc1 680090 ZDLNJJRVRWXJSD-GJZGRUSLSA-N 383.542 5.306 0 50 GKAA Cc1cccc(C(=O)Nc2cc(-c3nc4cc(C)ccc4o3)ccc2Cl)c1 1157596 GQTVMLBOHZJSRN-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA Cc1oc2c(C)c3oc(=O)c(CCC(=O)O)c(C)c3cc2c1-c1ccccc1 2140388 UODLKUHOWBRKDI-UHFFFAOYSA-N 376.408 5.149 0 50 GKAA biogenic Brc1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1 4011742 KFSWJSAWJQGHTF-OAQYLSRUSA-N 377.285 5.805 0 50 GKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c1 4091284 QWLNTRSQVQSGSY-AWEZNQCLSA-N 384.545 5.330 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC12CC3CC(CC(C3)C1)C2 4833976 JJDOJOZNVFXLBE-UHFFFAOYSA-N 375.940 5.220 0 50 GKAA CC(=O)c1ccc(OCCCOc2ccc(OCc3ccccc3)cc2)cc1 8730025 BBGXSLZJTXHEAA-UHFFFAOYSA-N 376.452 5.316 0 50 GKAA Cc1ccc(C)c(-n2cc(CN(C)[C@H](C)c3ccon3)c(-c3ccccc3)n2)c1 12372815 IQWDKNARKURKBI-LJQANCHMSA-N 386.499 5.337 0 50 GKAA CC(=O)n1cc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccco4)=NN23)c2ccccc21 25559745 HXEBYSVBXPIGQC-QPPBQGQZSA-N 397.434 5.137 0 50 GKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(CC1CCCCC1)CC2 49590039 GUOBFSYQCIFNOW-XMMPIXPASA-N 399.962 5.885 0 50 GKAA Fc1ccc(CN(Cc2ccncc2)Cc2c(Cl)cncc2Cl)cc1 55384093 XWNGJGZKBPKWCH-UHFFFAOYSA-N 376.262 5.125 0 50 GKAA C[C@@H]1C[C@H]2[C@H](C[C@]3(C)CC=C4C(C)(C)C=C[C@@]4(C)[C@]23O)[C@H]1OCc1ccccc1 71786751 DSBFCZZJLVCCHG-WWLRYJKDSA-N 392.583 5.918 0 50 GKAA CCNc1nc(C)cc(Nc2ccc(NC(=O)Nc3cccc(F)c3C)cc2)n1 72117806 RORMPTLFRVPTOX-UHFFFAOYSA-N 394.454 5.052 0 50 GKAA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O 147161190 NYSCCTYGRPAGRC-SXEPHAAPSA-N 382.592 5.690 0 50 GKAA CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349547 OVZXSGDUHWBYCD-ZDLNYPESSA-N 388.636 7.015 0 50 GKAA CO[C@@H]1CCC[C@]12CCCN(C(=O)C(C)(C)Oc1cc(C)ccc1C(C)C)C2 1704344581 UCYGLFCLEDKVPQ-ZJSXRUAMSA-N 387.564 5.084 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1Cl 641891 ZEHJLRRSCGCZIF-UHFFFAOYSA-N 381.111 6.031 0 50 GKAA Cc1c(Cl)cccc1NC(=O)CCCC(=O)Nc1cccc(Cl)c1C 671442 XBFCYYFOXWTEAT-UHFFFAOYSA-N 379.287 5.358 0 50 GKAA O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1ccc(F)cc1 865376 OWVDFWOWMYWXTA-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA CC(=O)c1cccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)c1 1149434 RTJKPQSFTMDEPV-RCCKNPSSSA-N 375.855 5.722 0 50 GKAA COc1ccc(-c2cc(C(=O)Nc3ccc(N(C)C)cc3)c3ccccc3n2)cc1 1194655 NHKKTMYCKBWCGU-UHFFFAOYSA-N 397.478 5.229 0 50 GKAA Cc1cc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccco4)c3)oc2cc1C 1218969 POXVIANSBLBVNR-SOFGYWHQSA-N 392.842 6.010 0 50 GKAA Cc1ccc(-c2cc(C(F)(F)F)n3nc(C)c(Br)c3n2)cc1C 2786630 MXAIEAZDOFEJFI-UHFFFAOYSA-N 384.199 5.103 0 50 GKAA O=S(=O)(Nc1cc(Cl)ccc1Oc1ccccc1)c1ccc(F)cc1 2852487 DDWLXAXXOQVXNI-UHFFFAOYSA-N 377.824 5.072 0 50 GKAA O=C(Cc1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 2970304 GKMHHZBMOPPJGK-UHFFFAOYSA-N 381.703 5.559 0 50 GKAA CCCCOc1ccc(OC(=O)Nc2cc(Cl)c(OC)cc2OC)cc1 3086122 MSHNXPRDROXDSY-UHFFFAOYSA-N 379.840 5.147 0 50 GKAA Cc1noc2nc(-c3cccs3)cc(C(=O)N[C@@H]3CCCc4ccccc43)c12 13642087 NTCFVILSZVYAKQ-QGZVFWFLSA-N 389.480 5.067 0 50 GKAA Fc1ccc(Cn2c(-c3cccc(Br)c3)nc3ccccc32)cc1 37868087 DUBFPJBJSZXBPG-UHFFFAOYSA-N 381.248 5.653 0 50 GKAA Cc1cc(CN(C)C(=O)c2ccc(Oc3cccc(Cl)c3Cl)cc2)no1 170638983 KBNYTKZGAXGZOX-UHFFFAOYSA-N 391.254 5.354 0 50 GKAA CSc1ccccc1NC(=O)c1oc2cc(Br)ccc2c1C 334163002 UGOUJEFXSGDWLM-UHFFFAOYSA-N 376.275 5.478 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1noc(-c2ccccc2F)c1C 1775988637 MILSYNLJKRUHQB-UHFFFAOYSA-N 377.375 5.005 0 50 GKAA Cc1nc(-c2cnn(-c3ccccc3OC(F)(F)F)c2)[nH]c1-c1ccccc1 1875391421 BIVRBIXMZRPOAG-UHFFFAOYSA-N 384.361 5.136 0 50 GKAA Cc1cc(C)cc([C@H]2C[C@@H]2C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2050024906 HGNCPCCDVWOYRP-RTWAWAEBSA-N 398.531 6.322 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2ccc3ccccc3c2)cc1Br 943528 PSZRBZHZOPCPJM-YRNVUSSQSA-N 382.257 5.263 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 991938 GWOPCGTUFSOPRC-UHFFFAOYSA-N 395.462 5.421 0 50 GKAA Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)c(C)cc1Br 1067069 VMQCNGUTQSJHPJ-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA CCOC(=O)c1c(NC(=O)Nc2ccccc2Cl)sc2c1CCCC2 1131577 GUKQRDRWYCFLGM-UHFFFAOYSA-N 378.881 5.101 0 50 GKAA CCOc1ccccc1N(C(=O)CC)c1nc(-c2ccccc2)c(CC)s1 1140762 TUNAPAVWILLVIW-UHFFFAOYSA-N 380.513 5.846 0 50 GKAA COc1ccc(C(=O)Nc2ccc3oc(-c4cccc(Cl)c4)nc3c2)cc1 1154283 GODCYBCIRLVTJX-UHFFFAOYSA-N 378.815 5.409 0 50 GKAA O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccccc1 1770854 HJQMVWYOGJWPDE-UHFFFAOYSA-N 376.795 5.333 0 50 GKAA COc1ccccc1OCCCCOc1ccc(Br)cc1Cl 2984083 LJPLTDPXJVDCSZ-UHFFFAOYSA-N 385.685 5.349 0 50 GKAA COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=S)Nc2ccccc2)cc1 4192419 VSCRELJCJBYLFS-IBGZPJMESA-N 393.537 5.305 0 50 GKAA Cc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1 4725811 NRCIVLRXSIPAOZ-BUHFOSPRSA-N 377.447 5.346 0 50 GKAA O=C(OCC12CC3CC(CC(C3)C1)C2)c1ccc(NC(=O)C2CCCC2)cc1 4779440 WNWGWPLLABOHKT-UHFFFAOYSA-N 381.516 5.189 0 50 GKAA Sc1nnc(CSCc2ccc(Cl)cc2Cl)n1-c1ccccc1 5757246 OWUAXEYAYNEVJI-UHFFFAOYSA-N 382.341 5.296 0 50 GKAA C[C@H](Oc1ccc(Cl)c(Cl)c1)c1nnc(S)n1Cc1ccccc1 6851200 ADNFLIIWVYGYCB-NSHDSACASA-N 380.300 5.062 0 50 GKAA CCCN(Cc1nc(-c2ccc(OC)c3ccccc23)oc1C)C[C@H]1CCCO1 12465133 DICIFEOBPLMBEF-GOSISDBHSA-N 394.515 5.203 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)F)cc(-c4ccc(C)cc4)nc32)cc1 20603144 JYPSPYCMAMWDKM-UHFFFAOYSA-N 377.438 6.009 0 50 GKAA O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc2ccccc2c1 59316979 JSJUBNHZCFKUKY-UHFFFAOYSA-N 376.348 6.485 0 50 GKAA CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)/C=C\C(=O)O[C@@H]1C[C@@]3(C)CC[C@@H]1C3(C)C)C2 252695345 YPIKPWSXZOTIDY-VZSKEDAQSA-N 388.548 5.059 0 50 GKAA CC(C)OC(=O)CSc1nnc(SCc2cccc3ccccc23)s1 633514 XARSOLKRYBYGFT-UHFFFAOYSA-N 390.555 5.027 0 50 GKAA Cc1ccc(NC(=O)N[C@@H](C)CC(C)C)cc1NC(=O)N[C@@H](C)CC(C)C 640952 PUUVKKSHOHVANY-IRXDYDNUSA-N 376.545 5.107 0 50 GKAA O=C(Nc1cccc(CCc2ccccn2)c1)c1ccc2c3c(cccc13)CC2 1160368 JYYSJBQHSHMIEJ-UHFFFAOYSA-N 378.475 5.371 0 50 GKAA CCOc1ccc2nc(SCC(=O)Nc3cccc(SC)c3)sc2c1 1230585 SCBCIJJGPHFLJH-UHFFFAOYSA-N 390.555 5.148 0 50 GKAA Cn1c(SCc2ccccc2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1796217 MBACDPDALIBSLD-UHFFFAOYSA-N 388.536 5.108 0 50 GKAA biogenic CC(C)(C)Oc1ncc(-c2cc(F)cc(Br)c2)c(OC(C)(C)C)n1 2027082 YTTJQLIPUULMPX-UHFFFAOYSA-N 397.288 5.400 0 50 GKAA O=c1oc2ccccc2cc1-c1nc(-c2ccc(Br)cc2)cs1 2346773 VDCYXTDWTWIEHJ-UHFFFAOYSA-N 384.254 5.346 0 50 GKAA O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccc(Cl)cc1Cl 2508545 QDTMBTZTNZTGQA-UHFFFAOYSA-N 385.461 5.105 0 50 GKAA CCOc1ccccc1N1CCN(C(=S)Nc2ccc([C@@H](C)CC)cc2)CC1 2853102 AJAHHLWYPDJFOW-SFHVURJKSA-N 397.588 5.118 0 50 GKAA Cc1ccc(NC(=O)Cc2ccccc2)cc1NC(=O)c1ccccc1Cl 4840518 CHXWEYQIOOYTPP-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA Fc1ccccc1N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1 22015989 PALCINUTVJGVDZ-NRFANRHFSA-N 395.275 5.944 0 50 GKAA Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)Nc5c(C)cc(C)cc5C)(C4)C2)C3)cc1 101353801 DUCWTXGOYNEJES-AZZUFQGZSA-N 387.567 6.397 0 50 GKAA Cc1cc(NC(=O)c2cc(F)c(Cl)cc2Cl)n(-c2ccccc2F)n1 116922319 PRTHMZNBDQCYBF-UHFFFAOYSA-N 382.197 5.018 0 50 GKAA O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(OC2CCCC2)cc1 684538 SDCCAHNOCQYMSV-WQRHYEAKSA-N 384.273 5.263 0 50 GKAA Cn1c2ccccc2n2c(C(=S)Nc3ccccc3)c(-c3ccccc3)cc12 1149348 OGYHYFSWDSROTJ-UHFFFAOYSA-N 381.504 5.886 0 50 GKAA CC(C)c1ccc2oc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nc2c1 1164860 DOBHTRTXAPAYIR-UHFFFAOYSA-N 396.446 6.617 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(Cl)c(Cl)cc1Cl 2167889 FZEOTHWLZYTDBY-UHFFFAOYSA-N 383.584 6.310 0 50 GKAA O=C(Cc1ccc(Cl)cc1)NCc1ccc(-c2nc3ccccc3s2)cc1 2865921 HYWMGAKCQWZDCC-UHFFFAOYSA-N 392.911 5.476 0 50 GKAA C[C@H](SCc1ccccc1)C(=O)Nc1ccc(OCc2ccccc2)cc1 2979053 PLTFEUCCHYYMMY-SFHVURJKSA-N 377.509 5.526 0 50 GKAA CCCc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1cc(C)ccc1C 2979333 UUPTYCSCCCOJRS-UHFFFAOYSA-N 380.513 5.640 0 50 GKAA Cc1cccc(Cc2c(C)nc3nc(SCc4ccccc4F)nn3c2C)c1 3042599 OURBQNSGAKPWNH-UHFFFAOYSA-N 392.503 5.072 0 50 GKAA aggregator COc1cccc([C@@H]2CC(c3cccs3)=NN2c2ccc(F)cc2)c1OC 4031136 NRPDWDJCSSPFGU-SFHVURJKSA-N 382.460 5.260 0 50 GKAA COc1ccccc1NC(=O)c1ccccc1NC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C 4686587 WGBVGEACRNRQHE-UTKZUKDTSA-N 392.499 5.124 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc2oc(-c3ccncc3)nc2c1 5065028 ZIVPRZHIIYNXJL-UHFFFAOYSA-N 387.483 5.435 0 50 GKAA CCN(CC)c1ccc2c(c1)Oc1cc(C)cc(C)c1[C@@]21OC(=O)c2ccccc21 5316465 XUFBVJQHCCCPNM-SANMLTNESA-N 399.490 5.718 0 50 GKAA in-vitro CCc1ccc(-c2cc(C(=O)Nc3cc(C)ccn3)c3cc(C)ccc3n2)cc1 6283965 IWPNYKOEYAGTSI-UHFFFAOYSA-N 381.479 5.728 0 50 GKAA COC(=O)c1ccccc1NC(=O)/C(=C/c1ccccc1Cl)c1ccccc1 6421308 RHCVWSMVMMKVOE-XDJHFCHBSA-N 391.854 5.306 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1ccc(Cl)cc1Cl 6511374 QSPOUTFUJQRROY-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1 95915246 QKUYZJOTWYRWNF-AWEZNQCLSA-N 392.362 5.835 0 50 GKAA in-vitro COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C 257356053 FKEDTKXWEOKYFM-SUKQTNLISA-N 390.608 5.596 0 50 GKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 1775976574 RYQRTJSEVKBKSR-RISCZKNCSA-N 385.291 5.479 0 50 GKAA O=C(c1ccc(-c2ccsc2)cc1)N1CCC(Oc2ccc(Cl)nc2)CC1 2325875817 COMRAOWCXSWJEX-UHFFFAOYSA-N 398.915 5.147 0 50 GKAA Cc1cc(C)c2nc(-c3ccccn3)cc(C(=O)Nc3cccc(Cl)c3)c2c1 1073483 ITZMXWFPOXBJKD-UHFFFAOYSA-N 387.870 5.819 0 50 GKAA O=C(Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1)Nc1ccccc1F 1261439 FNURWUFLIXJMEZ-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA CCOC(=O)c1c(-c2ccccc2Cl)csc1NC(=O)Cc1ccccc1 2101299 JIXYDVVEWXPDGV-UHFFFAOYSA-N 399.899 5.426 0 50 GKAA Cc1cccc(N2CCN(C(=O)c3ccccc3Oc3ccccc3)CC2)c1C 2856625 YFNFRPDBTSNTIQ-UHFFFAOYSA-N 386.495 5.058 0 50 GKAA Cc1cc(Br)ccc1NC(=O)c1cccc(OCc2ccccc2)c1 2998075 VVMGUBFZIODZFK-UHFFFAOYSA-N 396.284 5.589 0 50 GKAA O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 2999389 VFOQHCQXMXKSGO-FQEVSTJZSA-N 383.278 5.760 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)c1sc2cc(Cl)ccc2c1Cl 4426720 MYXJUJPYOIHQNU-UHFFFAOYSA-N 390.213 6.479 0 50 GKAA C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C12CC3CC(CC(C3)C1)C2 4576731 DGNHRZZZQRSEFB-HIGJEIRPSA-N 375.940 5.219 0 50 GKAA COc1cc(CNC2CCCC2)c(Br)cc1OCc1ccccc1 5013874 BFKAICFFJPFIJW-UHFFFAOYSA-N 390.321 5.069 0 50 GKAA Cc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4cccnc4)nc32)cc1C 8613704 CTXBEQIAVIBSDV-UHFFFAOYSA-N 382.389 5.427 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2ccsc2)C1 11953645 ABGJUAGELMXALQ-HXUWFJFHSA-N 375.493 5.150 0 50 GKAA O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Nc1ccc(Cl)cc1 18190355 QDKBLRRHDLNCGN-UHFFFAOYSA-N 381.262 6.246 0 50 GKAA COc1ccccc1-c1nc2cc(Cl)ccc2cc1CN(C)Cc1ccno1 72418017 LHOPNEMSHODTGZ-UHFFFAOYSA-N 393.874 5.184 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)no1 219789441 AGQWMDRZKRDAQP-OAQYLSRUSA-N 377.488 5.135 0 50 GKAA COc1cccc(-c2cc(C(=O)Nc3ccccc3Cl)c3ccccc3n2)c1 995754 OCVAINQKKOWHGC-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA CC(=O)O[C@@H]1c2cc(C)ccc2N[C@@H](c2ccc(Br)cc2)C1(C)C 1142553 BCEDLRVDXGOYOM-RBUKOAKNSA-N 388.305 5.555 0 50 GKAA Cc1cccc(C(=O)Nc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)c1 1185079 IYAKTUUZTVEQHM-UHFFFAOYSA-N 378.859 5.082 0 50 GKAA aggregator Cc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1 1221198 CFYBGNRCUYAXNX-UHFFFAOYSA-N 377.296 5.601 0 50 GKAA O=C(COC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)cc1 1849143 DCFAAWUAGIPOSW-UHFFFAOYSA-N 385.246 5.700 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(C)C)c3ccccc3n2)cc1C 2081492 MZNHDXVBOYMJLI-UHFFFAOYSA-N 394.518 6.894 0 50 GKAA COc1cc(C=O)ccc1OCCCCOc1c(Cl)cc(C)cc1Cl 2985760 ZXQDTJCIJFSWSA-UHFFFAOYSA-N 383.271 5.361 0 50 GKAA OCCCNC(Nc1ccc(Cl)cc1)=C(c1ccccc1)c1ccccc1 3073899 SOTLVGQCTAICOY-UHFFFAOYSA-N 378.903 5.141 0 50 GKAA CC[C@@H](C)c1ccc(-n2c(S)nnc2Cc2c(F)cccc2Cl)cc1 6394179 KEFDPMQTDLAXDC-GFCCVEGCSA-N 375.900 5.453 0 50 GKAA C[C@@H]1[C@H](c2ccccc2)N(C)[C@@H](c2ccccc2)[C@@H](C)C1(O)Cc1ccccc1 13756326 XYXSWNLJRUZOJN-FJIJVGMHSA-N 385.551 5.660 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 36371861 FFLCKIGPXUHXHP-HMXYPGLDSA-N 398.675 7.843 0 50 GKAA Cc1ccc2c(c1)c1c3n2CCCN(Cc2ccccc2C(F)(F)F)[C@H]3CCC1 55447667 CUKXSKHIDWFMDP-QFIPXVFZSA-N 398.472 6.252 0 50 GKAA CC(C)(C)c1ccc(C(=O)N2CCC[C@@H](c3nccn3CC3CCC3)C2)cc1 95372879 YVQWYNUKBNJKIU-HXUWFJFHSA-N 379.548 5.001 0 50 GKAA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(NC(=O)OC(C)(C)C)cnc21 170009342 BQMBVTAXFFTLRB-UHFFFAOYSA-N 389.616 6.407 0 50 GKAA O=C(Nc1ccc(OCc2cccc(F)c2)c(F)c1)c1cncc2ccccc12 170621055 HAZAUPKMBUXVNF-UHFFFAOYSA-N 390.389 5.344 0 50 GKAA 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](C)[C@]2(C)C(C)=O)C1 253503520 CYQDBDOFCYSROZ-HFZUQMIGSA-N 386.576 5.722 0 50 GKAA C[C@@H](NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1cncc(F)c1 476764267 HHYPNXJDMQWQDR-CYBMUJFWSA-N 388.364 5.398 0 50 GKAA CCCOc1ccc(C2CCC([C@H]3CC[C@H](CCC)CC3)CC2)c(F)c1F 2088617654 WGONOKAJJBMHGL-RTWGARKQSA-N 378.547 7.634 0 50 GKAA COc1cc(OC)c(NC(=O)Nc2cccc(Cl)c2Cl)cc1Cl 641591 XNPYPZICYMXAKL-UHFFFAOYSA-N 375.639 5.308 0 50 GKAA O=C(Nc1ccc(Cn2cccn2)cc1)/C(=C/c1ccccc1)c1ccccc1 1012094 PPOIQGFHTXTGNO-HKOYGPOVSA-N 379.463 5.111 0 50 GKAA Cc1ccc(CCC(=O)Nc2ncc(Cc3cccc(Cl)c3Cl)s2)o1 1052570 QLKITFYXOLTMTC-UHFFFAOYSA-N 395.311 5.513 0 50 GKAA O=C(Nc1ccc(Cl)cc1)c1cccnc1Nc1cccc(C(F)(F)F)c1 1076185 VIIGWLSOTUPDSY-UHFFFAOYSA-N 391.780 5.750 0 50 GKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCCCC1)CC[C@H](C)C2 1170412 GJSJOERKWZJJMA-HNNXBMFYSA-N 396.556 5.060 0 50 GKAA Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccco1 1207178 LIVLOKHIUIWYQI-UHFFFAOYSA-N 376.456 5.390 0 50 GKAA CCOc1cccc([C@@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)c1 1467865 ZDFORODGXUONJP-KRWDZBQOSA-N 396.284 5.475 0 50 GKAA C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)Nc1cccc(Br)c1 1787247 SRLSJNRRAPHGAF-HNNXBMFYSA-N 396.284 5.522 0 50 GKAA Brc1ccc(-c2csc(N3CC[C@@H](c4ccccc4)C3)n2)cc1 2812099 VVPPEWSHABGJGH-MRXNPFEDSA-N 385.330 5.567 0 50 GKAA O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc(Cl)cc1 4036900 RLTNHVYGUGSWKJ-UHFFFAOYSA-N 390.822 5.375 0 50 GKAA biogenic CC1CCN(C(=O)c2ccccc2C(=O)c2ccc(-c3ccccc3)cc2)CC1 4832520 VCMZAEPYXMUWPS-UHFFFAOYSA-N 383.491 5.457 0 50 GKAA CCOc1ccc(-c2nc(CN(C)[C@@H](C)c3cccc(OC)c3)c(C)o2)cc1 11815759 MJYGSRPOMVJXQN-INIZCTEOSA-N 380.488 5.250 0 50 GKAA Cc1ccc(CNCc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2C)o1 11933605 XFXHNDIAKMXXRW-UHFFFAOYSA-N 393.437 5.317 0 50 GKAA O=C(CC(CC(=O)c1cccs1)c1ccccc1C(=O)O)c1cccs1 16552275 AHLWTFJNALXKHM-UHFFFAOYSA-N 384.478 5.137 0 50 GKAA Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1CCC(=O)O 95641931 PNGZPTUFKSLWEZ-UHFFFAOYSA-N 387.888 5.368 0 50 GKAA Cc1ccc(NC(=O)N(C)[C@H](C)c2ccccc2)c(-c2nc(C3CC3)no2)c1 175058622 USONTFMCTVMQPI-OAHLLOKOSA-N 376.460 5.147 0 50 GKAA Cc1[nH]c2ccccc2c1C(=O)[C@H](C)OC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2 221952872 DHVCEDHMROZWJV-PLZCCLBXSA-N 399.918 5.169 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1ccc2c(c1)OCO2 671355 LRXQGJDVANDQEV-UHFFFAOYSA-N 382.419 5.191 0 50 GKAA Cc1nn(-c2ccccc2)c(Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1 704898 HMWCNYSAOONDKG-UHFFFAOYSA-N 379.769 5.105 0 50 GKAA Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1ccccc1C 989725 YUGIZCHXWYWCAV-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)COc1cc(C)c(Br)c(C)c1 1159834 WOTSFLYBCGKWRF-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA CC[C@@H](Sc1nc2ccccc2[nH]1)C(=O)Nc1nc(-c2ccccc2)cs1 1160974 VVKQQMZGRPBCQH-QGZVFWFLSA-N 394.525 5.196 0 50 GKAA CSc1nnc2c(n1)O[C@@H](c1c(Cl)cccc1Cl)Nc1ccccc1-2 1190578 MOWJMHSJKUWPFS-HNNXBMFYSA-N 391.283 5.070 0 50 GKAA O=C(Cc1ccccc1)Nc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1 1203394 BMNXIKWXIPXPKM-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA O=c1c(-c2ccc(Cl)cc2)coc2cc(OCc3ccc(F)cc3)ccc12 1770236 XIFDILZPOSCRAZ-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA biogenic COC(=O)c1ccc2nc(C)cc(Nc3ccc(OCc4ccccc4)cc3)c2c1 3953584 HVKLDIUWOJDBLA-UHFFFAOYSA-N 398.462 5.652 0 50 GKAA CCCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@H](c1ccc(N(C)C)cc1)C2 4794613 LUXXZUSPZKDIOM-GOSISDBHSA-N 396.531 5.039 0 50 GKAA CCOc1ccccc1C(=O)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1 4820736 JINLAJLJLPYXDL-UHFFFAOYSA-N 386.403 5.078 0 50 GKAA Cc1ccc(-c2nc3ccc(Cl)cc3o2)cc1NC(=O)c1ccccc1F 4984862 VVVLCOODOBRASL-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA Cc1ccccc1CSCc1nnc(S)n1-c1ccc(F)c(Cl)c1 6401688 OXOZAEWUNNLTGF-UHFFFAOYSA-N 379.913 5.090 0 50 GKAA Cc1nn(Cc2ccccc2F)c(C)c1NC(=O)Nc1ccc(C(C)C)cc1 13331271 QBZOVYMFFGNOIC-UHFFFAOYSA-N 380.467 5.455 0 50 GKAA Clc1ccc(-c2c[nH]nc2[C@H]2CCCN(Cc3cc4ccccc4[nH]3)C2)cc1 42915179 FTHYATDYVXDUAN-SFHVURJKSA-N 390.918 5.591 0 50 GKAA Cc1ccccc1C(c1ccccc1C)N1[C@H]2CC[C@@H]1C[C@](O)(c1ccccc1)C2 584567018 LOSJNRBXNQTUNT-GPNILKFXSA-N 397.562 5.907 0 50 GKAA in-vitro CC(C)=C/C=C\[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC[C@H]12)CO[C@@]4(O)C[C@@]3(C)O 2332926200 IBUCSLMTZXQXRS-XHACFYSZSA-N 386.576 5.004 0 50 GKAA Cc1ccc2oc(-c3ccc(Cl)c(NC(=O)c4ccccc4C)c3)nc2c1 1154810 QQJYXACKAYIUBF-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3ccc(C)cc3)nc2c1 1212945 UMHJGSICLVVGGX-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA Cc1ccc([C@@H](CC(=O)N[C@@H](C)Cc2ccccc2)c2ccccc2)c(O)c1C 1317916 JTDNBHFWYNTDGV-CYFREDJKSA-N 387.523 5.278 0 50 GKAA biogenic Cc1ccc(-c2coc3cc4oc(=O)c(Cc5ccccc5)c(C)c4cc23)cc1 2087461 AWLFMYMGOUBSPG-UHFFFAOYSA-N 380.443 6.414 0 50 GKAA biogenic S=C(NCCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1Cl 2769571 AZOXLVHFBKXWTE-UHFFFAOYSA-N 394.971 5.459 0 50 GKAA Brc1ccc(-c2noc(COc3ccc4ccccc4c3)n2)cc1 2873847 XBQLDETZXUBWLO-UHFFFAOYSA-N 381.229 5.231 0 50 GKAA CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(Cl)c3C)n2)s1 2998751 JATUPHDRWJSURU-UHFFFAOYSA-N 378.910 5.239 0 50 GKAA CCOc1ccc(C2=NN(c3ccccc3Cl)[C@H](c3ccccc3F)C2)cc1 4006155 LPNGJVSUWDCWQL-QHCPKHFHSA-N 394.877 6.234 0 50 GKAA O=C(c1sccc1Cl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11665437 BESKCWXZOVJYDS-IBGZPJMESA-N 393.899 5.066 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)cc1 19925435 HHNNRSPFQWGYEA-UHFFFAOYSA-N 392.842 5.799 0 50 GKAA Cc1ccccc1-c1cn[nH]c1[C@@H]1CCCN(C(=O)CCCc2cccs2)C1 20586485 FNCHZNJVNAKFAJ-GOSISDBHSA-N 393.556 5.176 0 50 GKAA C[C@H](Nc1ccc2c(c1)CCCC(=O)N2)c1ncc(-c2ccc(Cl)cc2)o1 154660600 XTOAHVDEBLMRTB-ZDUSSCGKSA-N 381.863 5.443 0 50 GKAA CCOc1ccccc1-c1nnc(SCc2c(Cl)cccc2OC)o1 225794359 DVLQNFLEHWLTNY-UHFFFAOYSA-N 376.865 5.090 0 50 GKAA CN1C/C(=C/c2ccccc2)C2=NN(c3ccccc3)[C@H](c3ccccc3)[C@H]2C1 245255269 GTJXVFHOQFLCHN-ROBMTMRUSA-N 379.507 5.249 0 50 GKAA O=C(NCCCCc1ccccc1)N[C@H]1CCC[C@@H](c2ccc(Cl)cc2)C1 2325866509 NRSFICLHLINQAG-IRLDBZIGSA-N 384.951 5.688 0 50 GKAA Clc1ccc([C@H]2C[C@@H](c3ccc(Cl)cc3Cl)n3ncnc3N2)cc1 631177 ZJUKRSHFBZPEKF-CVEARBPZSA-N 379.678 5.385 0 50 GKAA O=C(Cn1c(-c2ccccc2)nnc1-c1ccccc1)c1ccc2ccccc2c1 1099278 VYSVOTQEKJZUGI-UHFFFAOYSA-N 389.458 5.648 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(OC)cc3)c3ccccc3n2)cc1 1164531 SCQPWOMWOXYCMA-UHFFFAOYSA-N 382.463 5.725 0 50 GKAA COC(=O)N(c1ccccc1)P(=O)(Oc1ccccc1)Oc1ccccc1 2810216 WWOWYDVZGHNQLO-UHFFFAOYSA-N 383.340 5.526 0 50 GKAA CCOc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)cc1 4286126 OITRLPNRUFTYHB-UHFFFAOYSA-N 394.518 6.845 0 50 GKAA O=[S@](c1ccccc1)[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1 4533193 PWHSAHSCUGZTCX-XCZPVHLTSA-N 382.528 6.368 0 50 GKAA COc1ccc(C2=NN(c3ccc(Cl)cc3)[C@H](c3ccccc3F)C2)cc1 5073971 KWBQBTWQBXIUSY-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA CCCC[C@H](CC)C(=O)OCC1CCC(COC(=O)[C@H](CC)CCCC)CC1 5821724 WZCWEBVKSPNNNN-JQBYJRRVSA-N 396.612 6.312 0 50 GKAA O=C(C1CC1)N(Cc1ccc(OC2CCCCCCC2)cc1)Cc1cccnc1 12185696 PIWAMTGEWKVENG-UHFFFAOYSA-N 392.543 5.512 0 50 GKAA CCOc1ccccc1CN1CCC[C@@H](c2n[nH]cc2-c2ccc(F)c(F)c2)C1 43022933 OCZBVWSYHBTDIZ-GOSISDBHSA-N 397.469 5.133 0 50 GKAA O=C1[C@H](c2ccccc2)c2ccccc2N1N(Cc1ccccc1)c1ccccc1 44124965 XIWAHDGGHWYYSJ-AREMUKBSSA-N 390.486 5.787 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C 257347993 AHWOEMBXZXGDBQ-MJYPLZPKSA-N 396.659 7.619 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)NCc1ccc(N=c2cc[nH]cc2)cc1 2325862963 OVJPWJIZKXFCDK-UHFFFAOYSA-N 399.494 5.266 0 50 GKAA COc1ccc(-c2c(C)nn3c(-c4cccs4)cc(C(F)(F)F)nc23)cc1 759206 RNRFFXARELEIDI-UHFFFAOYSA-N 389.402 5.461 0 50 GKAA CC(=O)N(CC[C@]1(Cc2ccccc2)CCOC(C)(C)C1)Cc1ccccc1 797633 UVMSLDKUWXADKG-RUZDIDTESA-N 379.544 5.243 0 50 GKAA Cc1cc(OC(=O)Nc2ccccc2)c(C(C)C)cc1I 1123665 QQYAADZLAUQDQF-UHFFFAOYSA-N 395.240 5.334 0 50 GKAA COc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OC4CCCCCC4)c3C)C2)cc1 1461215 DSZFLAMTAKIXGV-QGZVFWFLSA-N 395.499 5.124 0 50 GKAA O=C(Nc1ccc(-c2ccc(Cl)cc2)cc1)c1sc2ccccc2c1Cl 2069149 ZJULLCNRXDRFBZ-UHFFFAOYSA-N 398.314 7.127 0 50 GKAA Cc1cc(O)c(C(C)(C)C)cc1S(=O)(=O)c1cc(C(C)(C)C)c(O)cc1C 2165921 WXWMNIHSZVPJOL-UHFFFAOYSA-N 390.545 5.142 0 50 GKAA CCCCc1ccc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 2858381 IEIBBDSWMFCNOT-UHFFFAOYSA-N 388.316 5.145 0 50 GKAA CCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2906535 MUDYKTMMXUOLMS-IBGZPJMESA-N 378.501 5.277 0 50 GKAA CCOc1ccc(NC(=O)/C(=C/c2ccccc2Cl)c2ccccc2)cc1 2929989 KKWQDULQHCGYRM-LTGZKZEYSA-N 377.871 5.918 0 50 GKAA CCCCOC(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 2969004 LZIUPJCFOHHEGF-UHFFFAOYSA-N 387.888 5.764 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccc1Cl 2978707 VQXDHOLAMXCEPY-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(Oc3c(F)c(F)c(F)c(F)c3F)c2)cc1 3123117 AKRZEEXSIIGLFV-UHFFFAOYSA-N 393.311 5.735 0 50 GKAA CSc1cccc(NC(=O)NCCC(c2ccccc2)c2ccccc2)c1 13320053 SHWHJFDCMKHYDR-UHFFFAOYSA-N 376.525 5.752 0 50 GKAA CCCCc1nc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)c[nH]1 55182587 LRPVEPDPDSOSRE-QGZVFWFLSA-N 387.531 5.250 0 50 GKAA CN(C(=O)C1(C(C)(C)c2ccccc2)CCCCC1)c1ccc(Cl)cc1F 2325817683 LGCIDMCEDVJDKP-UHFFFAOYSA-N 387.926 6.370 0 50 GKAA COc1cc(/C=C/c2ccccc2)ccc1OC(=O)c1c(OC)cccc1OC 643698 HQOONVZOGKECMN-OUKQBFOZSA-N 390.435 5.102 0 50 GKAA biogenic CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2cccc3ccccc23)CC1 753778 GFEPYHCOWDNXRB-UHFFFAOYSA-N 381.516 5.707 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3)sc2c1 839025 NOZBJJPOTXENPR-UHFFFAOYSA-N 384.460 6.270 0 50 GKAA O=C(Nc1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1)c1ccco1 1169707 PYGRQSVPRSBJEO-UHFFFAOYSA-N 396.446 5.303 0 50 GKAA Cc1cc(OCC(=O)Nc2c(C)cc(Br)cc2C)ccc1Cl 1208425 AWXLGNXRVWQUHX-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA O=C(Nc1ccc(-c2ccc(NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 1646596 GSPPYQYDYGNLGX-UHFFFAOYSA-N 392.458 5.858 0 50 GKAA CC(=O)c1ccc(NC(=S)Nc2ccccc2Sc2ccccc2)cc1 2852931 BEDHAEDEPTUKTH-UHFFFAOYSA-N 378.522 5.849 0 50 GKAA O=C(Nc1ccccc1Br)[C@@H](Sc1ccccc1)c1ccccc1 2856433 VUSGDDZEWQARGL-IBGZPJMESA-N 398.325 5.921 0 50 GKAA COc1cc(C)ccc1OCCCCOc1cc(C)c(C)cc1Br 2984205 WXFSEUUENHLZIY-UHFFFAOYSA-N 393.321 5.621 0 50 GKAA O=C(/C=C/c1cccc2ccccc12)Nc1cc(Cl)c(Cl)cc1Cl 2984879 VIPIRENJDZAJSP-CMDGGOBGSA-N 376.670 6.452 0 50 GKAA CCCCCc1ccc(OCCCC[n+]2ccc(C)cc2)c(CCCCC)c1 4530584 OIZJTWMKTCNXRJ-UHFFFAOYSA-N 382.612 6.607 0 50 GKAA C(=C/c1ccc2cccc(OCc3ccccc3)c2n1)\c1ccc2c(c1)OCO2 4660109 XPAKQUHPTQLTQB-FMIVXFBMSA-N 381.431 5.713 0 50 GKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 4853967 PDHQBASMXKWODR-NFBKMPQASA-N 388.854 5.093 0 50 GKAA CC1=C(C(=O)OC2CCCCCCC2)[C@H](c2c(F)cccc2Cl)CC(=O)N1 4916717 YZLLLXHVHGREGS-OAHLLOKOSA-N 393.886 5.013 0 50 GKAA O=C(CSc1cccc(Cl)c1)Nc1cc(C(F)(F)F)ccc1Cl 5014007 YOWKYSRHRPZHHV-UHFFFAOYSA-N 380.218 5.743 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)/C=C/c4ccccc4)c3)oc2c1 5046878 WRAOWAZDUGEHHP-XYOKQWHBSA-N 388.854 6.109 0 50 GKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2ccccc2)c1 6248511 SRHBRLGFOSQQHF-FYYLOGMGSA-N 390.870 5.591 0 50 GKAA COc1cccc2c1O[C@H](c1cccs1)N1N=C(c3ccc(Cl)cc3)C[C@@H]21 25581845 LXQMFEZSORFATG-LAUBAEHRSA-N 396.899 5.652 0 50 GKAA OC(COc1ccc(-c2ccccc2)cc1)COc1ccc(-c2ccccc2)cc1 32151266 SWSSHWKHGNWTHJ-UHFFFAOYSA-N 396.486 5.839 0 50 GKAA N[C@H](CCNC(=O)Nc1cc(-c2ccccc2)ccc1Cl)Cc1ccccc1 2325866289 GVJUXKDSDUOGHQ-HXUWFJFHSA-N 393.918 5.089 0 50 GKAA O=C(N[C@H]1CCC[C@@H]1CCc1ccccc1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866758 YWVIEUUJNHJIND-PRTQVNTJSA-N 396.962 5.687 0 50 GKAA Cc1cc(OCC(=O)Nc2ccc(Br)c(Cl)c2)ccc1Cl 676905 BIVUOVKEVPVQLJ-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA O=C(Nc1cccc(NC(=O)c2cccc3ccccc23)c1)c1ccc(F)cc1 824714 YCPKRJDNKFXPGS-UHFFFAOYSA-N 384.410 5.484 0 50 GKAA CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)Cc1ccccc1 835751 OKOZTZUYHYXAAS-UHFFFAOYSA-N 379.481 5.081 0 50 GKAA Cc1ccc(C)c(Oc2coc3cc(OC(=O)c4cccs4)ccc3c2=O)c1 948944 SHIGFKRBLGOBHQ-UHFFFAOYSA-N 392.432 5.483 0 50 GKAA COc1ccc(-c2noc(COc3ccc(C4CCCCC4)cc3)n2)cc1OC 1067149 OQLCNUUIFWLOSI-UHFFFAOYSA-N 394.471 5.381 0 50 GKAA COc1cc(Br)ccc1NC(=O)c1ccc(Cl)cc1Cl 1135602 ZMZFEUFXGUGCJK-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA CCCN1C(=O)S/C(=C\c2ccccc2OCc2ccc(Cl)cc2)C1=O 1181456 RUIDZUOIBVRKGL-PDGQHHTCSA-N 387.888 5.365 0 50 GKAA Cc1cc(I)ccc1NC(=O)c1ccc2ccccc2c1 1185577 LHPRASMHFQOUCH-UHFFFAOYSA-N 387.220 5.005 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=S)Nc4cccnc4)cc3)sc2c1 1421063 UNUASVWAXFPFKA-UHFFFAOYSA-N 376.510 5.476 0 50 GKAA COc1ccc(-c2oc3ccccc3c(=O)c2OCCCc2ccccc2)cc1 1978331 WWTDRXKHMADCRH-UHFFFAOYSA-N 386.447 5.480 0 50 GKAA CCOc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1 2910207 ZJCIGGJMMCSLKV-UHFFFAOYSA-N 388.492 5.923 0 50 GKAA CCCCP(=O)(CCCC)CCCCP(=O)(CCCC)CCCC 4091429 AACWFWJILLHECE-UHFFFAOYSA-N 378.518 7.693 0 50 GKAA Clc1ccc(N[C@@H](c2ccccc2Cl)c2nnnn2-c2ccccc2)cc1 4189994 LGXCSMGDHQMONB-IBGZPJMESA-N 396.281 5.171 0 50 GKAA Oc1ccc(Br)cc1-c1nc(-c2ccccc2)c(-c2cccs2)[nH]1 4813023 XINCWTCJQGGLFL-UHFFFAOYSA-N 397.297 5.940 0 50 GKAA Cc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1C 6788768 SFSGRUFAJUMZPO-UHFFFAOYSA-N 393.940 5.399 0 50 GKAA Oc1ccc(Cl)cc1-c1nc2ccc(/C=C/c3ccc(Cl)cc3)cc2[nH]1 13230040 IKNGDSTUJPRFHW-OWOJBTEDSA-N 381.262 6.413 0 50 GKAA Fc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25781788 IMPWOEKZLDEBLF-IFMALSPDSA-N 378.834 5.721 0 50 GKAA Cc1cc(Cl)c(Cl)cc1S(=O)(=O)Oc1cc(C)c(Cl)c(C)c1 1775971224 KRDWPMMUYXHFEZ-UHFFFAOYSA-N 379.692 5.340 0 50 GKAA CC(C)(CNC(=O)C1(c2ccc(Cl)cc2)CC1)c1coc(-c2ccccc2)n1 1875316218 BIJHDJWTABVFHR-UHFFFAOYSA-N 394.902 5.121 0 50 GKAA CC(C)(C)c1ccc(N[C@H]2C=C[C@@](C)(c3cccc(Br)c3)CC2)cc1 2325817687 LOBYPMKOGNFACA-JTHBVZDNSA-N 398.388 6.835 0 50 GKAA CN1[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2CC1(C)C 813342 KYSHZPJVXBNION-GOSISDBHSA-N 377.315 5.330 0 50 GKAA Cc1cc(C)c(CSc2nnc(NC(=O)CCc3ccccc3)s2)c(C)c1 1156559 JCZARSKFIORHBD-UHFFFAOYSA-N 397.569 5.327 0 50 GKAA CC(C)C(=O)Nc1cccc(NC(=O)c2ccc(COc3ccccc3)cc2)c1 1165479 VNRVJTJTZODAGO-UHFFFAOYSA-N 388.467 5.112 0 50 GKAA Brc1ccc(-c2ccc(-c3ccc(Br)cc3)s2)cc1 1701422 NSEMERYXZLFBKN-UHFFFAOYSA-N 394.131 6.607 0 50 GKAA Cn1c(SC/C=C/c2ccccc2)nnc1-c1sc2ccccc2c1Cl 1747947 RFGKBISWJNRSCV-JXMROGBWSA-N 397.956 6.156 0 50 GKAA COc1cc(C(=O)Oc2ccc(-c3ccc(C)cc3)cc2C)cc(OC)c1OC 2775526 YHJHUPZYRISKCZ-UHFFFAOYSA-N 392.451 5.215 0 50 GKAA O=C(Nc1ccc2c(c1)Cc1ccccc1-2)c1c(F)c(F)c(F)c(F)c1F 2845957 SPNBKBCZRMVNRS-UHFFFAOYSA-N 375.296 5.206 0 50 GKAA COc1ccc(/C=C/C(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 2991742 LMZDKNJOMVBLLJ-RVDMUPIBSA-N 389.520 5.948 0 50 GKAA Cc1cccc(-c2cc(I)cc(-c3cccc(C)c3)c2)c1 3123634 ACLBRZHDFMBTNI-UHFFFAOYSA-N 384.260 6.242 0 50 GKAA O=C(Nc1ccccc1F)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 4845604 HDHWMAYFOGKRPP-UHFFFAOYSA-N 399.381 5.541 0 50 GKAA CCCCC[C@H](O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1 5820905 XMQKDOCUWFCMEJ-VSKRKVRLSA-N 388.548 5.788 0 50 GKAA in-vitro Cc1c([C@@H](C)NCc2cccc(OC3CCCC3)c2)cnn1-c1cccc(F)c1 12709345 BQVOHRUWRJGUIN-QGZVFWFLSA-N 393.506 5.492 0 50 GKAA Cc1cc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)ccc1O 67674415 XHMUCJZSAMAKEP-UHFFFAOYSA-N 395.886 5.121 0 50 GKAA CC(C)N(C(=O)c1oc2ccccc2c1COc1ccccc1)C1CCOCC1 121635509 HMBTUPQJIJPFJY-UHFFFAOYSA-N 393.483 5.041 0 50 GKAA CC1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CCC(=O)[C@@H]5CC[C@@]43C)[C@@H]2C1 254513219 FEQYNZQKANKVBR-WIADSHRHSA-N 382.632 7.351 0 50 GKAA COc1ccc(/C=C2\C=C[C@@H]3CC[C@@H]4[C@@H]5CCC[C@]5(C)CC[C@H]4[C@]3(C)C2)cc1 257348665 HWNRHUBPDALSTP-MUBLDJBQSA-N 376.584 7.287 0 50 GKAA COc1ccc(CSc2nnc(SCc3ccc(OC)cc3)s2)cc1 827191 UDLMBXIYIDCCSA-UHFFFAOYSA-N 390.555 5.140 0 50 GKAA CCSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccc(Cl)cc1 1061587 ONKHQYJLJFTYFV-UHFFFAOYSA-N 397.880 5.079 0 50 GKAA Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccccc1Cl 1150585 RLRVMYUBNJGMSB-UHFFFAOYSA-N 391.858 5.209 0 50 GKAA CC(=O)c1ccc(N2C(=O)c3ccc(Oc4ccc(C)c(C)c4)cc3C2=O)cc1 1153423 KVVXSVLXEYIIGM-UHFFFAOYSA-N 385.419 5.099 0 50 GKAA O=C(Nc1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1)c1ccccc1 1154003 GDEVIBAHYIQQKX-UHFFFAOYSA-N 375.321 5.889 0 50 GKAA O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)NCc1ccccc1 1154090 KGYQOQHTUJKWJJ-ACCUITESSA-N 382.257 5.039 0 50 GKAA O=C(Nc1ccc(Br)cc1F)c1sc2ccccc2c1Cl 1184661 ZYQVMYUXPUHUBP-UHFFFAOYSA-N 384.657 5.709 0 50 GKAA CCOc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1 1194830 ODWLOQJGHVSZDG-UHFFFAOYSA-N 394.858 5.243 0 50 GKAA Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)ccc1NC(=O)c1ccccc1 1210976 ZGFRCQHIFKUWRS-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA CCCCc1ccc(-c2csc3c2C(=O)N[C@H](c2cnn(CC)c2C)N3)cc1 2113100 AHLYZWZSAKSSGP-FQEVSTJZSA-N 394.544 5.137 0 50 GKAA Cc1cccc(-c2cc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3n2)c1 4646540 XBLMHHXQBSMCLG-UHFFFAOYSA-N 390.845 6.255 0 50 GKAA CCOc1cc([C@H]2CC(=O)Nc3c2ccc2ccccc32)ccc1OC(C)C 6819417 PIVITUJJNNRAHO-HXUWFJFHSA-N 375.468 5.500 0 50 GKAA CCOc1cc2c(cc1OCC)[C@H](c1ccc(O[C@H](C)CC)cc1)CC(=O)N2 7342057 CPUNGPIQOVSEIK-QAPCUYQASA-N 383.488 5.135 0 50 GKAA COc1ccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2ccco2)c(F)c1 12029438 LYZCDRRWCPSTPQ-QHCPKHFHSA-N 376.431 5.056 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1c(F)cc(F)cc1Br 13321256 UWRGIESYOGORAO-UHFFFAOYSA-N 395.125 5.390 0 50 GKAA Clc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2CCCn2cccn2)c1 15077053 RTLQLTJRPOQCBA-QHCPKHFHSA-N 390.918 5.056 0 50 GKAA O=C(Oc1cccc2ccncc12)c1cn(CCCCCF)c2ccccc12 95803997 FHGAUDJAEICVMC-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CCCCC[C@]4(C)[C@@H]3CC[C@]12C 257349671 QBZBEYWVFAUILL-MLPMFOHNSA-N 386.708 8.888 0 50 GKAA O=C(Nc1nc(SCc2ccccc2)ns1)c1ccc(Cl)cc1Cl 1857800859 XIIJBTDETPWENZ-UHFFFAOYSA-N 396.324 5.390 0 50 GKAA Cc1cc(OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)ccc1C(C)C 946951 BMPACUBTSMBVJG-UHFFFAOYSA-N 385.813 5.808 0 50 GKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccccc3)sc3c2CCCC3)c1 1188498 XDNMLCFYGZDHAY-UHFFFAOYSA-N 390.508 5.440 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)COc1ccc(C(C)(C)c2ccccc2)cc1 1768799 CEVVKINPVMWDGJ-UHFFFAOYSA-N 393.914 5.992 0 50 GKAA O=C(OC1CCCCC1)c1cccc(COc2ccccc2Br)c1 2750956 AJYMBMOAWQNFSU-UHFFFAOYSA-N 389.289 5.518 0 50 GKAA O=C(Nc1ccccc1)C(Nc1ccccc1)(c1ccccc1)c1ccccc1 2765755 SAAAVTGRNYPWBR-UHFFFAOYSA-N 378.475 5.681 0 50 GKAA Brc1ccc(N2N=C(c3ccccn3)C[C@@H]2c2ccccc2)cc1 4021525 PMHBEYZGSFEKTQ-HXUWFJFHSA-N 378.273 5.200 0 50 GKAA CC(=O)c1sc(N2N=C(c3cccs3)C[C@@H]2c2ccc(F)cc2)nc1C 4380756 HRCPIWQUZCLHSQ-MRXNPFEDSA-N 385.489 5.210 0 50 GKAA O=C(CCc1ccc(-c2ccc(Cl)cc2)o1)Nc1ccccc1C(F)(F)F 4541817 KDBVDBDOXCDBRJ-UHFFFAOYSA-N 393.792 6.190 0 50 GKAA O=C(NCCc1ccc2oc3ccccc3c2c1)Nc1ccc(Cl)c(Cl)c1 4769749 FPPSTENSZCPWIN-UHFFFAOYSA-N 399.277 6.257 0 50 GKAA Cc1nc2c(-c3ccccc3)c(C)nn2c(N2CCCC2)c1Cc1ccccc1 5574283 MRHYWPXNPWVSCM-UHFFFAOYSA-N 382.511 5.204 0 50 GKAA Cc1cc(Cl)ccc1C(=O)[C@H]1CCCN(Cc2c(C)nn(C(C)C)c2C)C1 11934264 NBGOVIVPRQQPBO-SFHVURJKSA-N 387.955 5.138 0 50 GKAA Clc1cccc([C@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccco4)=NN32)c1 12194815 XZRJSZJWPKTUTQ-YLJYHZDGSA-N 385.250 5.829 0 50 GKAA CCC(=O)N(Cc1ccco1)Cc1cc2ccc(Cl)cc2nc1N1CCCC1 15070519 MMFXBCCWRWALEH-UHFFFAOYSA-N 397.906 5.020 0 50 GKAA CC(C)(C)OC(=O)N[C@H](CC(=O)OCc1ccccc1)c1ccc(Cl)cc1 16697337 PZRMZYBRURTRTJ-GOSISDBHSA-N 389.879 5.039 0 50 GKAA in-vitro COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2cc(-c3ccccc3)nn12 20605844 GWEAAYLEMKCGSI-UHFFFAOYSA-N 398.249 5.157 0 50 GKAA OCCCCn1cnc(-c2ccccc2)c1-c1ccc2cccc(Cl)c2n1 65404767 XOEYQNNAHCFTRU-UHFFFAOYSA-N 377.875 5.191 0 50 GKAA CC1(C)CC2=Nc3ccccc3N[C@@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 100682485 BIKBXVDGYLXILG-FQEVSTJZSA-N 386.417 6.577 0 50 GKAA CCSc1ccccc1NC(=O)c1oc2cc(Br)ccc2c1C 334162110 JQWMDRUYNPJAHJ-UHFFFAOYSA-N 390.302 5.868 0 50 GKAA O=C(Nc1cccc(Br)c1)OCC1c2ccccc2-c2ccccc21 701006908 JUNFLJPISLNUEL-UHFFFAOYSA-N 394.268 5.810 0 50 GKAA Cc1ccccc1C1(CNc2ccc([S@@](=O)C(F)(F)F)cc2)CCCCC1 2325817741 RJGAQRGVJFOXGR-HHHXNRCGSA-N 395.490 5.936 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)Oc1ccc(C(=O)OCc2ccccc2)cc1 641650 QPEVKJDKMUWYFA-UHFFFAOYSA-N 395.842 5.616 0 50 GKAA Cc1nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2c(C)c1Cl 974261 AZGDSQOVTOCZJB-UHFFFAOYSA-N 395.709 5.142 0 50 GKAA Cn1cnc2cc(Nc3nnc(-c4ccc(Cl)cc4)c4ccccc34)ccc21 1205208 GOCJSTHCXSMVRF-UHFFFAOYSA-N 385.858 5.581 0 50 GKAA Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1nc2ccc(Cl)cc2s1 2736963 AWJMZTDIYPFPHS-JTQLQIEISA-N 381.284 5.318 0 50 GKAA O=C1OC(c2ccc(Br)cc2)=N/C1=C/c1ccc(Cl)cc1Cl 2821081 RGZCWBZYJBWWQT-VGOFMYFVSA-N 397.055 5.100 0 50 GKAA COCCSc1ccccc1C(=O)Nc1ccc(OCc2ccccc2)cc1 2865303 ISSMQKILYRDAAJ-UHFFFAOYSA-N 393.508 5.256 0 50 GKAA Cc1ccc(SCc2ccc(C(=O)Nc3c(C)cc(C)cc3C)cc2)cc1 2886606 XZPKMGPTISUYDV-UHFFFAOYSA-N 375.537 6.465 0 50 GKAA O=C(c1ccc(Cl)c(Cl)c1)c1cnc(Nc2ccccc2Cl)s1 3029473 MJOAVHYPOIJRTM-UHFFFAOYSA-N 383.687 6.078 0 50 GKAA CC(C)(C)c1cc([C@@H](O)CSc2nc3ccccc3[nH]2)cc(C(C)(C)C)c1O 3877116 XHAYFDVWZGRSII-IBGZPJMESA-N 398.572 5.689 0 50 GKAA Cc1cc(C)c2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1 5749731 YCLVJCGEGKCGCM-UHFFFAOYSA-N 390.870 5.946 0 50 GKAA Cc1cc(C(c2ccccc2O)c2cc(C)c(O)c(C)c2C)c(C)c(C)c1O 44069244 CLAQXRONBVEWMK-UHFFFAOYSA-N 376.496 5.834 0 50 GKAA in-vitro C[C@@H]1CCC[C@@H](C)N1CCNP(=O)(Oc1ccccc1)Oc1ccccc1 96027501 RDFWOECWYVABKX-RTBURBONSA-N 388.448 5.105 0 50 GKAA FC(F)(F)c1cccc([C@H](NCc2noc(-c3ccsc3)n2)C2CC2)c1 180054212 PPGKYALJYPBBOP-MRXNPFEDSA-N 379.407 5.058 0 50 GKAA COc1cc(-c2ccnc3c2c(C)nn3-c2ccc(C(F)(F)F)cc2)ccc1O 215969162 YBRHGNCGFMRGSV-UHFFFAOYSA-N 399.372 5.129 0 50 GKAA Cc1oc2cc(OCC(=O)c3ccccc3)ccc2c(=O)c1Oc1ccccc1 627901 GZLAAOINYVJLOL-UHFFFAOYSA-N 386.403 5.155 0 50 GKAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3[C@@H](C)CC23CCCCC3)cc1 658471 LDAHAXRSFTWXIK-IBGZPJMESA-N 383.557 5.396 0 50 GKAA Cc1cccc(Oc2coc3cc(OC(=O)c4ccc(F)cc4)ccc3c2=O)c1 942757 HDZDFARTYMIZEW-UHFFFAOYSA-N 390.366 5.252 0 50 GKAA Cc1ccc(C(=O)Nc2sc3c(c2C(=O)N2CCC(C)CC2)CCCC3)cc1 1081007 UWVFYZCLIKFVBS-UHFFFAOYSA-N 396.556 5.060 0 50 GKAA O=C(Nc1ccc(N2CCCCC2)c(Cl)c1)c1ccc(-c2ccc(F)cc2)o1 1185353 WZZXTVNAGIMECV-UHFFFAOYSA-N 398.865 5.982 0 50 GKAA O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1 1205817 HLCZHUZYVDXMTF-UHFFFAOYSA-N 393.217 5.139 0 50 GKAA Cc1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 1230393 VTHBIRHSLKGCDY-UHFFFAOYSA-N 377.815 5.085 0 50 GKAA Cc1ccc(-c2csc3ncnc(SCc4nc5ccccc5[nH]4)c23)cc1 2427858 BNYODNPSMJEXPG-UHFFFAOYSA-N 388.521 5.835 0 50 GKAA Cc1nn(-c2ccccc2)c2nc(-c3ccc(F)cc3)cc(C(F)(F)Cl)c12 2733641 GUSKTJGLJIJPBA-UHFFFAOYSA-N 387.792 5.823 0 50 GKAA CCc1cc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc2cc1OC(C)C 2918177 VGSQMLOWNGXWCC-UHFFFAOYSA-N 376.374 5.828 0 50 GKAA O=C(NC1CCCCCCC1)c1cccc(C(=O)NC2CCCCCCC2)c1 4614377 NCIKZMVLTSUHEF-UHFFFAOYSA-N 384.564 5.372 0 50 GKAA FC(F)(F)c1cccc(N2N=C(/C=C/c3ccccc3)C[C@H]2c2ccccc2)c1 4747454 ZSCCAQFRTCVVOB-NSFRLNINSA-N 392.424 6.726 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)c1 6248505 IXINHVQGGVHBQG-GHTZIAJQSA-N 396.899 5.652 0 50 GKAA CSc1ccc(CN2CCC[C@H](c3[nH]ncc3-c3cccc(F)c3)C2)cc1 14986400 OEFBLVIDTGUVOV-SFHVURJKSA-N 381.520 5.317 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(=O)[nH]c(=S)n(C4CCCC4)c3n2)s1 20603500 QUOZOYOZGWHUSQ-UHFFFAOYSA-N 393.484 5.544 0 50 GKAA CC[C@H](C)n1c(=S)[nH]c(=O)c2c(C(F)F)cc(-c3ccc(C)c(C)c3)nc21 20603569 UDBAWHNMKIXBDY-LBPRGKRZSA-N 389.471 5.647 0 50 GKAA c1cc(-c2nc(-c3ccncc3)cs2)cc(-c2nc(-c3ccncc3)cs2)c1 84847104 BAIVNAOKZPUEIV-UHFFFAOYSA-N 398.516 6.058 0 50 GKAA O=C(Oc1ccc2cccnc2c1)c1cn(CCCCCF)c2ccccc12 95803974 JZXVQWGAJSFTPF-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro CCCCC[C@H]1CC[C@H](CC[C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 248258770 LQQUELXLCCXQAX-CHDDOINTSA-N 376.575 8.406 0 50 GKAA Cc1cc(C)c2oc(C(=O)NCc3ccc(Oc4ccccc4)cc3)c(C)c2c1 2050024869 FHLYUUVZUHQIAT-UHFFFAOYSA-N 385.463 6.080 0 50 GKAA O=C(Nc1nc(-c2ccccc2)cs1)c1sc2cc(F)ccc2c1Cl 629273 FXRUMLDLSXLXEA-UHFFFAOYSA-N 388.876 6.070 0 50 GKAA CCc1ccc(-c2cc(C(=O)N=c3[nH]c4ccccc4[nH]3)c3ccccc3n2)cc1 995225 CSXCSAKPBKNOEI-UHFFFAOYSA-N 392.462 5.015 0 50 GKAA O=S(=O)(Nc1ccc(F)cc1)c1ccc(Oc2ccccc2Cl)cc1 1100352 ZPMFVZCEPMLCBX-UHFFFAOYSA-N 377.824 5.072 0 50 GKAA COc1cccc(OCCn2cc(C(=O)c3cccs3)c3ccccc32)c1 1116718 QBRDJRVUFGKSFA-UHFFFAOYSA-N 377.465 5.021 0 50 GKAA O=C(Cc1ccccc1)Nc1ccccc1C(=O)Nc1c(Cl)cccc1Cl 1125541 YLVRDSPABWHSSD-UHFFFAOYSA-N 399.277 5.427 0 50 GKAA CC[C@H](C)c1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)C)cc3)nc2c1 1133364 RTIYIOXDSHBROY-AWEZNQCLSA-N 395.528 5.477 0 50 GKAA CN(C)c1ccccc1[C@H](c1ccc(Cl)cc1)[C@@]1(C)OC(=O)c2ccccc21 2166130 LBAQYUWVKQQMEZ-UPVQGACJSA-N 391.898 5.624 0 50 GKAA O=C(OCc1ccc(Br)cc1)c1c2c(nc3ccccc13)CCCC2 2190825 BGRFRCXXLYTNLQ-UHFFFAOYSA-N 396.284 5.233 0 50 GKAA O=C(Nc1ccc(F)cc1F)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 2749108 MCUJCPLYPPHPKU-UHFFFAOYSA-N 394.808 6.086 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F 2824130 XHCWMSLBMLVBIK-UHFFFAOYSA-N 392.204 5.808 0 50 GKAA CC(=O)Nc1ccc2nc(SCc3ccccc3Br)sc2c1 2835647 PRRPKQXYKZEJRP-UHFFFAOYSA-N 393.331 5.310 0 50 GKAA CCCCc1ccc(NC(=O)CCc2ccc(-c3ccc(Cl)cc3)o2)cc1 4541830 RTBBSAAMRBIZBC-UHFFFAOYSA-N 381.903 6.514 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@H]32)C1 5138064 UVIQSJCZCSLXRZ-BTYQNFPSSA-N 391.555 5.969 0 50 GKAA biogenic CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1cccc(F)c1)O2 6048368 HWULAMYDBFJQKH-VWNXMTODSA-N 388.442 5.467 0 50 GKAA Cc1noc(C)c1COc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 14824675 VBHCOTHJJUGQOW-UHFFFAOYSA-N 391.254 5.430 0 50 GKAA Cc1ccc(-n2cc(CN(C)Cc3nccs3)c(-c3ccc(F)cc3)n2)cc1 15074722 SMCXDDWICJPEPX-UHFFFAOYSA-N 392.503 5.075 0 50 GKAA O=C(c1ccc(-c2ccccc2)s1)N1CCC(O)(c2ccc(Cl)cc2)CC1 36366398 RLVUJAXMLOMLLU-UHFFFAOYSA-N 397.927 5.192 0 50 GKAA Cc1ccccc1-n1ncc(C(=O)Nc2ccc3ncccc3c2)c1C(F)(F)F 130490660 CKVSJFLEDKMYJP-UHFFFAOYSA-N 396.372 5.000 0 50 GKAA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]2O)n1 253534536 PMKCDJNYYDXMLP-IQSVNFOPSA-N 382.592 5.690 0 50 GKAA CCCCCC[C@@H](C)OB(O[C@H](C)CCCCCC)O[C@H](C)CCCCCC 254488276 CNZRYPUWXCLTAW-WXFUMESZSA-N 398.481 8.098 0 50 GKAA O=C(O)c1cccc(-c2ccccc2CNC(=O)c2cc3ccsc3s2)c1 1875349665 HTYZKTOVDIOVJQ-UHFFFAOYSA-N 393.489 5.258 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc2c(c1)OCO2 828381 BHSQYQUQOZJMJA-JXFKEZNVSA-N 386.451 5.008 0 50 GKAA Cc1sc(NC(=O)c2ccccc2Cl)c(C(=O)NC2CCCCC2)c1C 1056411 LRRYWDORKIDMQF-UHFFFAOYSA-N 390.936 5.333 0 50 GKAA CCc1ccc(-c2cc(C(=O)NC[C@H]3CCCO3)c3cccc(Cl)c3n2)cc1 1459190 CRTIONKAMFIRQO-QGZVFWFLSA-N 394.902 5.026 0 50 GKAA CCCCCc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2C)cc1 2221814 CYRMKLRTUTUHKA-UHFFFAOYSA-N 392.495 5.713 0 50 GKAA biogenic C(=C/c1ccccc1)\CSc1nnc(-c2cccs2)n1Cc1ccco1 2446267 WTLYYRSFALIVHM-WEVVVXLNSA-N 379.510 5.453 0 50 GKAA CCOc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc(F)cc4)=NN32)cc1 4310006 VUSRMDMMSZSLNN-LADGPHEKSA-N 388.442 5.467 0 50 GKAA O=C(NC(=S)Nc1ccccc1)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 16399750 XLMXXHLTZUSSIU-ISVJADKWSA-N 390.552 5.038 0 50 GKAA CCOc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)cc1 17078984 WQUBRPSKRDPMJT-UHFFFAOYSA-N 386.542 5.167 0 50 GKAA COc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccccc4F)c3n2)cc1 20603219 QOBJFBXYPUDVMJ-UHFFFAOYSA-N 383.373 5.481 0 50 GKAA COc1cccc(Sc2ccnc(-c3ncc(C(F)(F)F)cc3Cl)n2)c1 261495032 RFPOZIROXOHJSS-UHFFFAOYSA-N 397.809 5.371 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1Cl 1207222 VPOCJBPPPRLJNB-UHFFFAOYSA-N 379.268 5.378 0 50 GKAA CC(C)Oc1ccc([C@@H](CC(=O)N[C@@H]2CCOC(C)(C)C2)c2ccccc2)cc1 1295725 TYLTWIVYGAQIHR-GGAORHGYSA-N 395.543 5.070 0 50 GKAA biogenic O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(F)(F)F 1886744 QQXTVFRDLNYOCE-UHFFFAOYSA-N 392.204 5.810 0 50 GKAA CCn1c(SCc2cccc3ccccc23)nc2sc(C)c(C)c2c1=O 2264212 RXIBFCKYNSBYQY-UHFFFAOYSA-N 380.538 5.540 0 50 GKAA Cc1ccc([C@H](NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1 2315428 YWJOVLXUXLSVDO-HHHXNRCGSA-N 391.514 6.033 0 50 GKAA Cc1ccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)c(C)c1 2729705 WPLOCZHRCGJVRV-IBGZPJMESA-N 380.491 6.010 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1F 2749198 YFOPSMIXPITNNB-UHFFFAOYSA-N 376.642 5.584 0 50 GKAA CCCCC(=O)Nc1ccc(C(=O)Nc2nc3ccc(OCC)cc3s2)cc1 2864870 BDWINHUUYPYAMB-UHFFFAOYSA-N 397.500 5.076 0 50 GKAA CCOc1ccc(C2=Cc3cc(OC)c(OC)cc3C(=C(Cl)Cl)O2)cc1 2931868 DSLWFHAJTHDSQN-UHFFFAOYSA-N 393.266 5.735 0 50 GKAA Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)/C=C/c1ccc(Cl)cc1 2935524 IFOWYMPAOWAARD-UKTHLTGXSA-N 388.854 6.109 0 50 GKAA CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 2991007 KVYZWQPJFKSKMI-UHFFFAOYSA-N 396.434 5.011 0 50 GKAA C[C@H]1CCO[P@](=O)(C2(Nc3ccc(Cl)c(Cl)c3)CCCCC2)O1 3149490 VUFSEIDNUJEDPV-DAOPMYJZSA-N 378.236 6.084 0 50 GKAA COc1ccc(C(=O)Nc2cccc(Cl)c2Cl)cc1Br 4713976 BOXLPLDGGXOSCT-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA COc1ccccc1OC1CCN(Cc2nc(-c3sccc3C)oc2C)CC1 15069657 SWTTYSOPLHWFTO-UHFFFAOYSA-N 398.528 5.072 0 50 GKAA Cc1ccc(NC(=O)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1 17076748 PHBZPKKNTDSVFN-UHFFFAOYSA-N 375.259 5.191 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccncc2)cc1 100706659 GXWXUVHDWZHDTI-FPOVZHCZSA-N 396.277 5.631 0 50 GKAA O=C(Nc1cccnc1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2 244695574 JOYZLNMKYZNWTJ-ANQYZOQNSA-N 395.506 5.630 0 50 GKAA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 1857525391 VWKJCCARGYKAHQ-QHXRMRAOSA-N 382.592 5.690 0 50 GKAA COc1ccc(Cc2c(Cl)nc(SC)nc2Oc2cccc(F)c2)cc1 1875391036 HAESJMHECIRSGM-UHFFFAOYSA-N 390.867 5.383 0 50 GKAA O=C(COc1cccc(Br)c1)Oc1ccc(-c2ccccc2)cc1 959354 BLJOQLIMUSXZEC-UHFFFAOYSA-N 383.241 5.101 0 50 GKAA CCCCOC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2312997 AJMLALAUJODVHB-UHFFFAOYSA-N 384.273 5.621 0 50 GKAA CCCOc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)cc1 2992889 AMMHCCAPYWCRBQ-UHFFFAOYSA-N 388.467 5.288 0 50 GKAA CCc1ccc(OCC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1 3672629 ATEAEWLIBKSDEC-UHFFFAOYSA-N 375.424 5.175 0 50 GKAA O=C1Nc2ccccc2Oc2cc(Oc3ccccc3)cc(Oc3ccccc3)c21 4743915 YTJIAXUBXFKRQN-UHFFFAOYSA-N 395.414 6.629 0 50 GKAA biogenic CC[C@H](NC(=O)c1csc(C)c1-c1ccccc1)c1ccc(C(C)C)cc1 5674003 CTKPMXUPTCYULN-QFIPXVFZSA-N 377.553 6.728 0 50 GKAA COc1ccccc1[C@H](CCN[C@@H](C)c1ccccc1)[C@H]1CCOC(C)(C)C1 6166378 LEYZFLIHBYLOSI-ILWGZMRPSA-N 381.560 5.725 0 50 GKAA biogenic O=C(c1ccccc1F)N(Cc1cccc(OCCc2ccsc2)c1)C1CC1 12150194 MSAUHCBANXDOOA-UHFFFAOYSA-N 395.499 5.314 0 50 GKAA COc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 12192410 ZWGDBUNMHUYOIW-FYYLOGMGSA-N 390.870 5.591 0 50 GKAA CCc1ccc(C(=O)c2cn(CCCCC(=O)O)c3ccccc23)c2ccccc12 71746308 PKGSQKIUCYVUDF-UHFFFAOYSA-N 399.490 5.843 0 50 GKAA in-vitro CCCC[C@H](CC)CN1C(=O)c2cccc3c(Br)ccc(c23)C1=O 140694990 BCCJBKCZGVYYHQ-ZDUSSCGKSA-N 388.305 5.415 0 50 GKAA CC(C)c1cccc(NC(=O)c2cc3n(n2)C[C@H](c2ccc(Cl)cc2)OC3)c1 169759747 JWPCAKLOCXPUCL-OAQYLSRUSA-N 395.890 5.184 0 50 GKAA C[C@H](Oc1ccc2ccccc2c1)c1nnc([C@@H]2CCC[C@@H]3CCCC[C@H]32)o1 1875342732 FHOSNXALVZPRDQ-FBRLZHCOSA-N 376.500 6.437 0 50 GKAA O=C1c2ccccc2N[C@H](c2ccc(Br)cc2)N1Cc1ccccc1 997018 QYSZYRIZSHPFTC-FQEVSTJZSA-N 393.284 5.216 0 50 GKAA COc1ccc(NC(=S)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 1109680 DNLJEHRKXQGOAW-UHFFFAOYSA-N 384.888 5.950 0 50 GKAA CC(=O)Nc1ccc(Oc2nnc(-c3ccc(Cl)cc3)c3ccccc23)cc1 1215391 VCBBGJWFKULNPL-UHFFFAOYSA-N 389.842 5.701 0 50 GKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3ccc(Cl)cc3)cc2o1 2256960 RZTZSIOMNYTRAV-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA Cc1ccccc1Cn1cc(NC(=S)Nc2ccc(Cl)cc2Cl)cn1 2798296 ULCDHPKMZPZIBA-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1ccc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)cc1OC 2855556 GLDWIHWXYMCVJP-UHFFFAOYSA-N 380.469 5.305 0 50 GKAA Cc1oc(-c2ccccc2Cl)cc1-c1nn2c(-c3ccccc3)nnc2s1 2860797 LPTWJPCLFIPWCT-UHFFFAOYSA-N 392.871 5.742 0 50 GKAA CCCc1cc(=O)oc2c(C)c(OCc3ccccc3Br)ccc12 2996322 UXTHVFIOYZKVTG-UHFFFAOYSA-N 387.273 5.395 0 50 GKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 4910426 MTGFEMCBTYFBCW-MRXNPFEDSA-N 399.918 5.769 0 50 GKAA Cc1ccc(Nc2cc(C(=O)NCc3cccs3)c3ccccc3n2)c(C)c1 4911120 GEUTTWQRSHZHNA-UHFFFAOYSA-N 387.508 5.587 0 50 GKAA CCOc1cc2c(cc1OCC)[C@H](c1cccc(Cl)c1Cl)CC(=O)N2 4986608 ZHZWSEIARWSIRK-LBPRGKRZSA-N 380.271 5.265 0 50 GKAA O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCCC[C@H]1c1nccs1 11818079 OANLTQOILXGJMP-SFHVURJKSA-N 395.528 5.699 0 50 GKAA CCC[C@@H](c1nc(-c2nc(C)cs2)nn1[C@H](C)C1CCOCC1)C(C)C 1875347655 BDZHFUINCFEGMK-NVXWUHKLSA-N 376.570 5.237 0 50 GKAA O=C(Nc1nc(-c2ccccc2)cs1)C1c2ccccc2Oc2ccccc21 650194 MKABONFQPZQDSG-UHFFFAOYSA-N 384.460 5.686 0 50 GKAA O=C(Nc1cccc(-c2cn3ccccc3n2)c1)c1ccc(Br)cc1 704976 VDOJJHRXJIKTBJ-UHFFFAOYSA-N 392.256 5.016 0 50 GKAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1cccc(Cl)c1Cl 1123065 VKTOHVLNEXGOFJ-UHFFFAOYSA-N 389.307 5.202 0 50 GKAA O=C1N(c2ccc(Cl)c(Cl)c2)[C@@H](c2ccccc2Cl)N2CCCN12 1161725 MPUHEVSXHXCJDI-INIZCTEOSA-N 382.678 5.208 0 50 GKAA CC(=O)Nc1cccc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c1 1180609 VQURJULEQOADGL-NRFANRHFSA-N 376.481 5.117 0 50 GKAA Cc1ccc(SCC(=O)Nc2cccc(-c3nnc(-c4ccco4)o3)c2)cc1 2846244 QKMXEWQYLCMSPT-UHFFFAOYSA-N 391.452 5.036 0 50 GKAA COc1c(C)cc(Br)cc1C(=O)Nc1ccc2c3c(cccc13)CC2 2860896 FFCYANJPSMQVID-UHFFFAOYSA-N 396.284 5.270 0 50 GKAA Cc1ccc(NC(=S)NCCOc2ccccc2Cc2ccccc2)c(C)c1 2870260 LCDJEFFBZAPCPA-UHFFFAOYSA-N 390.552 5.260 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccc(F)c2)n2c(nc3ccccc32)N1 4632155 YBIDUUCWECDALA-JOCHJYFZSA-N 398.441 5.103 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)Nc1nc2ccccc2s1 4845793 ASAFVSRSCFTWRX-UHFFFAOYSA-N 395.487 6.072 0 50 GKAA Cc1cccc2sc(NC(=O)CCCOc3ccc(Cl)cc3Cl)nc12 9016157 XXWUYWZRCSNHAT-UHFFFAOYSA-N 395.311 5.709 0 50 GKAA CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2csc3nc(-c4cccc(F)c4)cn23)C1 11936108 KGXRVKCPEMFRCE-OPAMFIHVSA-N 397.519 5.243 0 50 GKAA CC(=O)O[C@@H](C(=O)OC[C@]1(c2ccccc2)CCC(=C(C)C)C1)c1ccccc1 43198738 KYDWEXULNKMZFA-NOZRDPDXSA-N 392.495 5.292 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C(=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257349898 SFRHQVIYMXPVMD-RJUBHSFDSA-N 386.664 7.677 0 50 GKAA O=C(c1ccc(-c2ccc3occc3c2)cc1)N1CCCC2(CCOCC2)C1 426661882 ARGDLLDJYVYZLE-UHFFFAOYSA-N 375.468 5.133 0 50 GKAA c1ccc(C(c2ccccc2)c2cccc(C3=N[C@H](c4ccccc4)CO3)n2)cc1 1857523961 PUSBILBZRCBYNW-VWLOTQADSA-N 390.486 5.780 0 50 GKAA C[C@H](Oc1ccc2ccccc2c1)c1nnc([C@@H]2CCC[C@@H]3CCCC[C@@H]32)o1 1875342733 FHOSNXALVZPRDQ-KCOOCBJMSA-N 376.500 6.437 0 50 GKAA O=C(Cc1cncc2ccccc12)N1CCC[C@H]1c1cc(Cl)ccc1Cl 2325871778 ZGDCSHVXKCWCNG-FQEVSTJZSA-N 385.294 5.448 0 50 GKAA O=C(c1cnn2c(-c3ccccc3)cc(-c3ccccc3)nc12)N1CCCCCC1 721071 FCCISPLISCEDCP-UHFFFAOYSA-N 396.494 5.080 0 50 GKAA O=C(Nc1ccc2oc(-c3cccc(F)c3)nc2c1)c1ccc2ccccc2c1 1208325 CMBNUIQHOJRGNI-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA Cc1cccnc1-n1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1=O 1210815 OJUHMSHSNOLHIS-UHFFFAOYSA-N 382.250 5.063 0 50 GKAA Cc1ccccc1N1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O 1231793 BJPXAYFILLTVLH-MMEFYLPPSA-N 393.486 5.238 0 50 GKAA biogenic O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1cc(Cl)ccc1Cl 2143188 RDHWTZYIWZEVDJ-UHFFFAOYSA-N 399.488 5.971 0 50 GKAA O=C(CSCCSCC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 2534648 VNMIMCJHHWECDE-UHFFFAOYSA-N 399.364 5.525 0 50 GKAA CCc1ccc(N[C@@H](CC(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 3170713 FLJZLNKBAHGBNX-DEOSSOPVSA-N 389.495 5.692 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2cccc(Cl)c2)cc1 4310000 HSUBMQNOTXTJKH-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA C1=C\c2ccc(cc2)CSCc2ccc(s2)CSCc2ccc/1cc2 4532750 OVEOABSJVQENCT-UPHRSURJSA-N 380.603 7.099 0 50 GKAA COc1cc2c(cc1NC(=O)CCOc1ccccc1C)oc1ccccc12 4725397 RJAMTHRNVBSRIV-UHFFFAOYSA-N 375.424 5.311 0 50 GKAA COc1cccc(C2=NN(C(=O)c3ccccc3Cl)[C@H](c3cccs3)C2)c1 5055142 RNZOHZBLIKWNBH-IBGZPJMESA-N 396.899 5.402 0 50 GKAA CCCOc1ccc(-c2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)cc1 9350145 PBSYKJBHVMJGJT-UHFFFAOYSA-N 382.489 5.255 0 50 GKAA COc1cc(-c2cccnc2)cc2c1OCCN(CC[C@H](C)c1ccc(C)o1)C2 11785617 HSKJKEVYUWMKKH-KRWDZBQOSA-N 392.499 5.047 0 50 GKAA CC1(C(=O)N2CCC[C@@H](C(=O)c3cccc(C(F)(F)F)c3)C2)CCCCC1 11933263 WNEMWIULIRBSAT-MRXNPFEDSA-N 381.438 5.097 0 50 GKAA C[C@H](c1ccccc1)n1c(-c2cccc(Br)c2)nc2ccccc21 12383937 KJMQTYFKIABGCZ-OAHLLOKOSA-N 377.285 6.075 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccccc4F)CC3)ccc21 55543511 GVMNXQSJPINVFE-UHFFFAOYSA-N 387.502 5.276 0 50 GKAA Clc1ccc(C2=NN3[C@H](c4ccncc4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100706662 GXWXUVHDWZHDTI-CTNGQTDRSA-N 396.277 5.631 0 50 GKAA COc1ccc(C)cc1-c1csc(NC(=O)c2ccc(Cl)nc2Cl)n1 122364674 DVPZPGZMAYTLFJ-UHFFFAOYSA-N 394.283 5.081 0 50 GKAA CN(Cc1nc2ccccc2s1)C(=O)N[C@H]1CCC(C)(C)c2ccccc21 170601097 AEMFVZYESQUSGX-KRWDZBQOSA-N 379.529 5.250 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]21C 257347998 ALAMGHJSLWPZHS-IOVSUQBWSA-N 382.676 8.440 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC/C2=C(\Br)CO 257348932 KBGGDQJZJSJYGG-UEKZOJJRSA-N 397.397 5.031 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257350367 WSSZZUWWCXSGKJ-BPFHQQDMSA-N 386.664 7.677 0 50 GKAA COc1ccc(CN2CCN3CCC[C@@H]3[C@H]2C2CCCCC2)c2ccccc12 824645548 TXPPWUDNCLZVID-ILBGXUMGSA-N 378.560 5.077 0 50 GKAA O=C(CSc1cccc2cccnc12)Nc1cc(C(F)(F)F)ccc1Cl 1010043 OFOCRSOHGRTHCB-UHFFFAOYSA-N 396.821 5.638 0 50 GKAA CC(=O)Nc1cccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)c1 1073791 KGADBVCFKKJEHR-UHFFFAOYSA-N 387.464 5.174 0 50 GKAA Cc1ccc(C(=O)N[C@H](Nc2ccc(C)cc2C)C(Cl)(Cl)Cl)cc1 2672804 LDLMAYKGORPCFD-KRWDZBQOSA-N 385.722 5.150 0 50 GKAA Cc1cccc(-c2cc(C(=O)Nc3c(C)cccc3C(C)C)c3ccccc3n2)c1 2757230 XKXASXVTGQTWTM-UHFFFAOYSA-N 394.518 6.894 0 50 GKAA O=C(Nc1nnc(SCc2ccccc2Cl)s1)c1cccc(Cl)c1 2844429 OVNFAOSMWLNZKF-UHFFFAOYSA-N 396.324 5.390 0 50 GKAA CCCc1sc(NC(=O)c2ccccc2Cl)nc1-c1ccc(Cl)cc1 2971747 HVAGDCQPALFPQS-UHFFFAOYSA-N 391.323 6.322 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(Cl)c1 2976148 GFLWWWZMFUMWDN-UHFFFAOYSA-N 392.911 6.486 0 50 GKAA Clc1c(Cl)c(Cl)c2c(c1Cl)C(Cl)(Cl)C2(Cl)Cl 3075497 JATPHMVVYDEPKY-UHFFFAOYSA-N 379.712 6.575 0 50 GKAA COc1ccc(/C=C/C2=NN(c3ccccc3)[C@@H](c3ccc(OC)cc3)C2)cc1 4011680 UZCMWXUQALROOB-BPWUHNBSSA-N 384.479 5.725 0 50 GKAA CC(C)(C)N(Cc1ccccc1)C(=O)c1cc(Br)ccc1Cl 4834401 VIFSJOCRSSBNNI-UHFFFAOYSA-N 380.713 5.543 0 50 GKAA O=C(c1ccccc1)N(c1ccccc1)n1c(-c2ccccc2)csc1=S 5491246 VSPQZPOHOAEXCC-UHFFFAOYSA-N 388.517 6.056 0 50 GKAA O=C(Nc1cccc(Cl)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 9876890 HGJYQPKMDMBTRQ-UHFFFAOYSA-N 384.694 5.001 0 50 GKAA C[C@@H](NC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 13330083 CYONIZXZVFLBQM-MRVPVSSYSA-N 378.086 6.183 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)F)cc(-c4cccc(OC)c4)nc32)cc1 20602844 XRWQZJAQVHLVCC-UHFFFAOYSA-N 395.409 5.351 0 50 GKAA CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1F 34947163 WYNZPDDTQGVCLZ-UHFFFAOYSA-N 385.482 6.869 0 50 GKAA in-vivo CCCn1cc([C@H]2CC(=O)N(c3cccc4ccccc34)C2=O)c2ccccc21 101153839 BHSPYRDLGWWUQU-HXUWFJFHSA-N 382.463 5.252 0 50 GKAA O=c1oc2cc(OCc3ccc(C(F)(F)F)cc3)ccc2cc1-c1ccccn1 1088802 OEDRELLWWHFUIC-UHFFFAOYSA-N 397.352 5.453 0 50 GKAA CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OCc1ccc(C)cc1 1104093 HQRDQHWQEHMANG-MOSHPQCFSA-N 397.496 5.029 0 50 GKAA CC(C)C(=O)Nc1ccc(NC(=O)c2cccc(COc3ccccc3)c2)cc1 1122350 DAKBWUZZBDCUSH-UHFFFAOYSA-N 388.467 5.112 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1Cl 1148166 OFOVTGFFAKXHFM-UHFFFAOYSA-N 380.753 5.575 0 50 GKAA Cc1cc(OCC(=O)Nc2cccc(Cl)c2C)cc(C)c1Br 1160207 VXKMKJZNLSFAHY-UHFFFAOYSA-N 382.685 5.045 0 50 GKAA Cc1ccccc1OCC(=O)Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1 1204230 PBRXDODCGGYMEH-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA O=C(c1ccccc1F)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2092205 NAGSDSFTABMKJR-UHFFFAOYSA-N 389.373 6.288 0 50 GKAA Cc1cc(C)c2c(n1)sc1c(N3CCC(Cc4ccccc4)CC3)ncnc12 2405118 CROUEFUDAFJXFI-UHFFFAOYSA-N 388.540 5.315 0 50 GKAA CCC[C@@H](C)c1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 4740474 SEJKGFHKKWHQMR-CRAIPNDOSA-N 397.569 5.914 0 50 GKAA C[C@H](NC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccc2c(c1)OCO2 4749608 YDJDHMMHLUUGTB-AOMKIAJQSA-N 391.492 5.126 0 50 GKAA Cc1ccc(C(=O)[C@@H](NC(=O)c2cccs2)Nc2cccc(Cl)c2C)cc1 4833978 YMANLVADHZSHIC-HXUWFJFHSA-N 398.915 5.069 0 50 GKAA O=C(c1ccc(Cl)cc1)[C@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12 4853933 ZTBVZQBHQWLJDJ-NFBKMPQASA-N 388.854 5.093 0 50 GKAA CC(C)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 11872338 DJBPBBBPATZDOC-SANMLTNESA-N 387.523 5.155 0 50 GKAA Cc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3cccc(C(F)(F)F)c3)C2)o1 12150975 FBWJNHHXRKMOQI-MRXNPFEDSA-N 389.421 5.377 0 50 GKAA Cc1ccc([C@H]2CCCCCN2C(=O)NCc2cc(-c3ccccc3)on2)o1 170634768 JJNWIHPMPRWPQT-LJQANCHMSA-N 379.460 5.070 0 50 GKAA Brc1ccc(-c2c[nH]c(-c3ccc(Br)cc3)n2)cc1 1775975315 HDTDQRVWIREOLI-UHFFFAOYSA-N 378.067 5.269 0 50 GKAA CC(C)[C@@H](C)C=C[C@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524273 DNVPQKQSNYMLRS-XONMFKKSSA-N 396.659 7.331 0 50 GKAA CCOc1ccc([C@@H]2C[C@H](c3ccc(-c4ccccc4)cc3)n3ncnc3N2)cc1 638077 UAJPVZXUSIODHE-BJKOFHAPSA-N 396.494 5.490 0 50 GKAA Cc1ccc(NC(=O)N(C(C)C)C(C)C)cc1NC(=O)N(C(C)C)C(C)C 640541 FWOFKKANXLTBFD-UHFFFAOYSA-N 376.545 5.296 0 50 GKAA O=C(c1ccc(Br)cc1)c1cnc(Nc2ccccc2Cl)s1 1399957 PFDAGLSMZKVGBH-UHFFFAOYSA-N 393.693 5.534 0 50 GKAA COc1ccccc1-c1coc2cc(OCc3ccccc3Cl)ccc2c1=O 1780170 SLSVYSBTTJSWOC-UHFFFAOYSA-N 392.838 5.701 0 50 GKAA biogenic Cc1noc(-c2ccc(OCc3ccccc3)cc2O)c1-c1ccccc1Cl 2857363 ICFATSOZWUYBRD-UHFFFAOYSA-N 391.854 6.255 0 50 GKAA COc1ccc(NC(=O)c2c(NC(=O)C3CCCCC3)sc3c2CCC3)cc1 2860609 WGWXVMIFGMLBNG-UHFFFAOYSA-N 398.528 5.017 0 50 GKAA O=C(Nc1ccc(Br)cc1F)c1ccc(-c2cccc(Cl)c2)o1 2970850 JTQPVPRUCXIDTM-UHFFFAOYSA-N 394.627 5.754 0 50 GKAA CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(OCCN2CCCC2)cc1 4887785 GZJPIRRWLBXFSZ-JWQCQUIFSA-N 381.560 5.857 0 50 GKAA Cc1ccc(-c2nnc(NC(=O)c3ccc(OCC(C)C)cc3)s2)cc1C 5013284 WZNAAAJOLHTNSM-UHFFFAOYSA-N 381.501 5.109 0 50 GKAA Cc1ccc([C@]2(O)C[N+]3=C(CCCCC3)N2c2ccc(-c3ccccc3)cc2)cc1 5683746 HQROCMGLMHNGDK-HHHXNRCGSA-N 397.542 5.312 0 50 GKAA COc1cc2c(cc1OC)[C@H](c1cccc(Cl)c1)N(Cc1ccoc1)CC2 22023294 GDJYQGRQSNHDQF-QFIPXVFZSA-N 383.875 5.098 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cccc(C)c1C 715481172 RUGWEPFHHCKNHI-UHFFFAOYSA-N 395.219 6.360 0 50 GKAA Cc1cccc(NC(=S)NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 650670 QQWDAWMYSJWQJP-UHFFFAOYSA-N 397.503 5.337 0 50 GKAA Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(C(F)(F)F)c1 659174 SMPJAIHDXYRPIW-UHFFFAOYSA-N 380.753 5.575 0 50 GKAA COc1cccc(NC(=O)COc2ccc(C(C)(C)c3ccccc3)cc2)c1 711004 PFCZODNVHQLLSE-UHFFFAOYSA-N 375.468 5.039 0 50 GKAA O=C(Nc1ccccc1NC(=O)c1cccs1)c1ccc(C(F)(F)F)cc1 1075615 ADKNPOVSNXUEIS-UHFFFAOYSA-N 390.386 5.272 0 50 GKAA O=C(CSc1ccccc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1133020 TWORMOGGMIQWRS-UHFFFAOYSA-N 387.464 5.134 0 50 GKAA Cc1cc(C)c(NC(=O)[C@@H](C)Oc2ccc(-c3ccccc3)cc2)c(Cl)c1 1787273 MNGCBLYRXGOOAY-QGZVFWFLSA-N 379.887 6.030 0 50 GKAA Cc1cccc(OP(=O)(Nc2ccc(C(C)C)cc2)Oc2cccc(C)c2)c1 1839720 DUMIMYFZVKUXLZ-UHFFFAOYSA-N 395.439 7.105 0 50 GKAA CCOc1ccc(C2=CN3C(=NN2)SC(C)=C3c2ccc(OCC)cc2)cc1 2271028 IFNYCLKKUSLZBI-UHFFFAOYSA-N 393.512 5.094 0 50 GKAA Cc1ccc(NC(=O)CCSCCC(=O)Nc2ccc(C)c(C)c2)cc1C 2748742 DUPVEBWDOYBBAE-UHFFFAOYSA-N 384.545 5.011 0 50 GKAA c1ccc(-c2nc(N3CCCCCC3)c3cc(-c4ccccc4)sc3n2)cc1 3267661 RBMMEUFCEUUUDQ-UHFFFAOYSA-N 385.536 6.406 0 50 GKAA Cc1ccc(OCC(=O)Nc2c(C(=O)c3ccccc3)oc3ccccc23)cc1C 3655523 NZNWPKPNFPSTEP-UHFFFAOYSA-N 399.446 5.298 0 50 GKAA Cc1ccc2c(NC(=O)c3cc(Br)ccc3Cl)cccc2n1 6662233 ZJSLXSWZXIISGM-UHFFFAOYSA-N 375.653 5.211 0 50 GKAA Cc1ccc(NC(=O)c2sc3nc(C(F)(F)Cl)cc(C)c3c2N)c(C)c1 6787811 BIWUYMPRBYHEPS-UHFFFAOYSA-N 395.862 5.344 0 50 GKAA Cc1nn(C)cc1[C@@H](C)NCc1cn(C)nc1-c1ccc(C2CCCCC2)cc1 11843761 BMRCVRWWKJXFMI-QGZVFWFLSA-N 391.563 5.028 0 50 GKAA C[C@H](Nc1ccc(Oc2ccc(Cl)nn2)cc1)c1ccc(C(F)(F)F)cc1 170626490 IPWRRYWEKSJPFO-LBPRGKRZSA-N 393.796 6.114 0 50 GKAA O=C(N[C@@H](CC(F)(F)F)c1ccc(Cl)cc1)c1cnc(O)c2ccccc12 253536959 VTVLTFZPRPKZQI-INIZCTEOSA-N 394.780 5.017 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@H](O)CCC[C@]4(C)[C@H]3CC[C@]12C 257348512 GMYIQXIETNKRRM-POBUXQGNSA-N 388.680 7.469 0 50 GKAA Cc1cc(NC(=O)c2csc(C3CCCCC3)c2)c(F)cc1Br 2325840654 KGXQCDMLQABLFB-UHFFFAOYSA-N 396.325 6.258 0 50 GKAA COc1ccc(I)c(OC)c1[C@@H](c1ccccc1)C(C)C 641423 VDBHEJLFXNVFST-MRXNPFEDSA-N 396.268 5.096 0 50 GKAA Cc1ccc(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)cc1F 648868 ZUUUWPOESIBVIW-UHFFFAOYSA-N 396.372 5.034 0 50 GKAA O=C(O)[C@H](Sc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 944017 SGUROLTYKJSAER-OAQYLSRUSA-N 387.460 5.927 0 50 GKAA Cc1sc2ncnc(SCC(=O)Nc3ccccc3)c2c1-c1ccccc1 947663 WNYXSKGGOVKHTK-UHFFFAOYSA-N 391.521 5.398 0 50 GKAA Cc1cc(=O)oc2cc(NC(=S)Nc3ccccc3-c3ccccc3)ccc12 1120377 JUGWNQHRYMRTDD-UHFFFAOYSA-N 386.476 5.577 0 50 GKAA Cc1nc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)cs1 1207215 MJWKYFFHCJWVGJ-UHFFFAOYSA-N 380.494 5.073 0 50 GKAA CCC(CC)COC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccccc1Cl)C2 1425714 WLKXZPJOCMSQQO-HNNXBMFYSA-N 387.907 5.482 0 50 GKAA CCCCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCCC3 2179060 SKWWKOPDZAXNKG-UHFFFAOYSA-N 376.591 5.734 0 50 GKAA CC(C)(C)[C@@H]1CCc2c(C(=O)Nc3cc(C(F)(F)F)ccc3F)csc2C1 2749650 JQEDGLFLHVSBHE-LLVKDONJSA-N 399.453 6.309 0 50 GKAA CCCCOc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1 2797393 ZXABUYVGOUWQLU-UHFFFAOYSA-N 379.323 5.437 0 50 GKAA C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1nc2ccc(F)cc2s1 2850530 NDZNZLXFRFJMJT-MRVPVSSYSA-N 385.247 5.148 0 50 GKAA COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(F)c1 2868884 IBEQIYBEGFYSKC-UHFFFAOYSA-N 378.428 5.363 0 50 GKAA Cc1c(Cl)ccc2c(C(=O)NCc3ccccc3)cc(-c3ccccc3)nc12 4553954 VFSWAGSJTRNBFZ-UHFFFAOYSA-N 386.882 5.794 0 50 GKAA O=C(c1cccnc1)N(Cc1ccccc1)[C@H](CC1CCCCC1)c1ccccc1 4772943 MQAVOLVBDPJMAY-AREMUKBSSA-N 398.550 6.436 0 50 GKAA CC[C@](C)(c1ccccc1)[C@@H](OC(=O)c1ccccc1C(=O)O)c1ccccc1 4788666 IBQFNHDYONCBIR-WIOPSUGQSA-N 388.463 5.651 0 50 GKAA CC(C)(C)[C@](N=O)(c1ccccc1)[C@@H](NC(=O)c1ccccc1)c1ccccc1 4792976 WLPIJQQEZJMKMD-DHLKQENFSA-N 386.495 5.866 0 50 GKAA O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2cccc(Cl)c2)c1 5012424 HDXDAQTZTOZDPW-UHFFFAOYSA-N 378.859 5.164 0 50 GKAA CC1CCN(c2nc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3s2)CC1 5144986 DXEOOHFCYFUUNT-UHFFFAOYSA-N 399.947 5.116 0 50 GKAA aggregator Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(F)c3)C2)c(=O)o1 5488491 MLZQMLBZBHCNEE-LJQANCHMSA-N 381.428 5.151 0 50 GKAA c1ccc(-c2ncn([C@@H]3CN4CCC3CC4)c2-c2cnc3ccccc3c2)cc1 65405252 YEZAFGDYOSQIEO-HSZRJFAPSA-N 380.495 5.032 0 50 GKAA Brc1cccc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1 145089277 KWXFBIBEVROWEF-UHFFFAOYSA-N 383.288 7.576 0 50 GKAA c1ccc(CC[Si](CCc2ccccc2)(c2ccccc2)c2ccccc2)cc1 169816677 OQISRWPVZCPIJK-UHFFFAOYSA-N 392.618 5.735 0 50 GKAA FC(F)(F)c1ccccc1-c1ccc(-c2nc(Cl)c(-c3ccccc3)[nH]2)o1 1875365553 YSZLBKPOTLFITQ-UHFFFAOYSA-N 388.776 6.676 0 50 GKAA O=C(COc1ccc2ccccc2c1Br)Oc1ccccc1Cl 674852 BIYDETWQYDLLGC-UHFFFAOYSA-N 391.648 5.240 0 50 GKAA CCCCc1ccc(-c2c(C)sc(NC(=O)c3ccco3)c2C(=O)OC)cc1 2102039 YYXZWMOTBQBLLT-UHFFFAOYSA-N 397.496 5.698 0 50 GKAA Fc1cccc(CSc2nnc(-c3cccc(F)c3)n2-c2ccccc2)c1 2155024 WDPOHKGAZVMAME-UHFFFAOYSA-N 379.435 5.505 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N(c1ccccc1)c1ccccc1 2991435 GUDAWJUHWJVYPI-HNNXBMFYSA-N 386.278 6.126 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Br 2999057 UCLPVAGDPRKKQN-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccoc2)CC1 14977168 VGNCQRVENNXYPJ-UHFFFAOYSA-N 394.446 5.062 0 50 GKAA CN(Cc1ccccc1)C(=O)CCC1CCN(Cc2cc3ccccc3o2)CC1 15071024 HTRRHUWSFAEASP-UHFFFAOYSA-N 390.527 5.084 0 50 GKAA c1ccc(-c2cnc(-c3ccncc3)nc2[C@@H]2CCCN(Cc3ccoc3)C2)cc1 20363412 DRAJYWBASQCLFI-JOCHJYFZSA-N 396.494 5.178 0 50 GKAA COc1cccc2c(N)c(C(=O)c3ccc(-c4ccc(F)cc4F)cc3)oc12 38964753 HXPCUOWZUAJESC-UHFFFAOYSA-N 379.362 5.200 0 50 GKAA CCN(CC)C(=O)c1ccc(CNCc2ccc(Cl)c(C(F)(F)F)c2)cc1 236814982 HMEFAUVZPDJCFL-UHFFFAOYSA-N 398.856 5.131 0 50 GKAA O=C(CCc1ccccc1)[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 1506420146 VZILPRFRKJWORC-JOCHJYFZSA-N 387.479 5.001 0 50 GKAA COc1cc(Cl)ccc1NC(=O)Oc1cc(Cl)c(Cl)cc1Cl 641602 WDQMMXKWVVKFFS-UHFFFAOYSA-N 381.042 5.920 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc2c(c1)OCO2 828379 BHSQYQUQOZJMJA-OXJNMPFZSA-N 386.451 5.008 0 50 GKAA O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ncc(Cc2ccccc2)s1 848396 XMIOJZCJFCJPBJ-VQHVLOKHSA-N 389.307 5.693 0 50 GKAA S=C(Nc1ccccc1)N(Cc1ccccc1)C[C@H]1OCCc2ccccc21 1060891 DXFCBEJDLRQIJN-HSZRJFAPSA-N 388.536 5.200 0 50 GKAA COP(=O)(OC)[C@H](Nc1cccc(C(F)(F)F)c1)c1c[nH]c2ccccc12 2810204 QTIHLFLVOPICHC-KRWDZBQOSA-N 398.321 5.783 0 50 GKAA Cc1ccc(-c2nc(Oc3cccc(Cl)c3)nc(-c3ccc(C)cc3)n2)cc1 2952407 SGIXWSYZUZLGIP-UHFFFAOYSA-N 387.870 6.268 0 50 GKAA CC[C@@H](C)c1ccccc1OCc1nnc(NC(=O)Nc2ccc(C)cc2)s1 8771011 FAMXEIVPGFNKQH-OAHLLOKOSA-N 396.516 5.583 0 50 GKAA COc1ccc2nc(NC(=O)CC(c3ccccc3)c3ccccc3)sc2c1 8995774 TTYDOSICQCZCJJ-UHFFFAOYSA-N 388.492 5.466 0 50 GKAA CC(C)C[C@H](O)C1CCN(C(=O)c2ccc3nc(C4CCCCC4)oc3c2)CC1 12304159 FJBLYSKCNLNUSE-NRFANRHFSA-N 398.547 5.135 0 50 GKAA O=C(c1ccccc1)[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN12 13616612 PBPZWQVXKILORB-DYESRHJHSA-N 394.883 5.154 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccc(C(C)(C)C)cc2)cc1 245237970 AHQUEEFYLUZOTG-AHWVRZQESA-N 396.534 6.535 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=C[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257348422 FLHHWKQCKYOIHT-NMKYZEFUSA-N 384.648 7.453 0 50 GKAA O=C(Nc1ccccc1)[C@@H]1CC=CC[C@@H]1C(=O)N(c1ccccc1)c1ccccc1 754700 CPNPKFIVTVOEGT-RPWUZVMVSA-N 396.490 5.572 0 50 GKAA CC[C@@H](C)c1ccccc1NC(=S)NC(=O)c1ccccc1Br 1130670 CDHUMKKLFNSHMC-GFCCVEGCSA-N 391.334 5.089 0 50 GKAA CC[C@@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C(C)(C)C)C2)c1ccccc1 1199878 LMEONIJVZDOJFR-JKSUJKDBSA-N 398.572 5.130 0 50 GKAA COc1ccc(OC)c(NP(=O)(Oc2ccccc2)Oc2ccccc2)c1 1866002 CONMEXINTHCECT-UHFFFAOYSA-N 385.356 5.382 0 50 GKAA Cc1ccc([C@@H](Nc2ccccc2)P(=O)(OCC(C)C)OCC(C)C)cc1 2213030 NWCPGCYUKHAKBA-QFIPXVFZSA-N 389.476 6.644 0 50 GKAA O=C(/C=C/c1ccccc1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21 2217474 JISUWXTUODWXAA-JLHYYAGUSA-N 397.421 6.548 0 50 GKAA aggregator CCCCCOc1ccc(-c2n[nH]c(=O)cc2NC2CCCCCCC2)cc1 2506165 NLHGQJFHQXWIBE-UHFFFAOYSA-N 383.536 5.531 0 50 GKAA Cc1cccc(OP(=O)(NCc2ccccc2)Oc2cccc(C)c2C)c1C 2592899 VBEHUTDTUOLSBD-UHFFFAOYSA-N 395.439 6.276 0 50 GKAA CCCC[C@H](CC)COC(=O)c1ccc(C(=O)OC[C@@H](CC)CCCC)cc1 4284396 RWPICVVBGZBXNA-PMACEKPBSA-N 390.564 6.433 0 50 GKAA biogenic CC(C)(C)c1ccc(C2=N/C(=C\c3cccc(Br)c3)C(=O)O2)cc1 4588271 IJWZDJHVEHRDKJ-ATVHPVEESA-N 384.273 5.091 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@H](C1CCCCC1)O2 6048343 SWGGVOQIXZZHIK-UPVQGACJSA-N 376.500 5.535 0 50 GKAA Cc1ccc([C@@H](CC(=O)Nc2ccc(C)cc2C)N2Cc3ccccc3C2=O)cc1 8592668 MOEVOGKAAMPQCE-XMMPIXPASA-N 398.506 5.338 0 50 GKAA C[C@@H](c1ccccc1)c1nnc(NC(=O)Nc2ccc(Cl)cc2Cl)s1 13570547 QNNUHVJICMZNBP-JTQLQIEISA-N 393.299 5.641 0 50 GKAA CCCCOc1ccccc1[C@@H]1CC(=O)Nc2cc(OCC)c(OCC)cc21 17078321 BXSLKGARFGYQQU-KRWDZBQOSA-N 383.488 5.137 0 50 GKAA CCCCn1c(=N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21 19953400 PZKLJNVDZRNWEZ-UHFFFAOYSA-N 378.303 5.108 0 50 GKAA CCCCCCSc1ccc([C@H](SCCN(C)C)c2ccccc2)cc1 33641200 PJNBLGOVCNGKJM-HSZRJFAPSA-N 387.658 6.743 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCN(c4ccccc4C)CC3)ccc21 55543638 UNCFJKUQAFHABF-UHFFFAOYSA-N 383.539 5.445 0 50 GKAA CC(C)c1cc([C@@H]2CCCN2C(=O)c2ccc3[nH]c4c(c3c2)CCCC4)no1 219789367 AGQWMDRZKRDAQP-NRFANRHFSA-N 377.488 5.135 0 50 GKAA COc1ccc(C2=NN3[C@H](C4CCCCC4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 248249077 OCQDWNCHIIVUKH-GGAORHGYSA-N 396.918 5.799 0 50 GKAA O=C(CC(c1ccccc1)c1ccccc1)Nc1ccccc1Br 682231 ZGKPMMRKLGJYCL-UHFFFAOYSA-N 380.285 5.610 0 50 GKAA COc1cccc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3Cl)cc2)c1 991712 YAMRAKGNPFGZPR-UHFFFAOYSA-N 388.250 6.047 0 50 GKAA CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(OCc3ccccc3)c2)c1 1142272 LFSFRBBBKUBDIY-UHFFFAOYSA-N 388.467 5.112 0 50 GKAA CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Cl)c(C)c2)c1 1142364 YJFMSGQPKQZLLF-UHFFFAOYSA-N 395.286 5.058 0 50 GKAA O=C1OC(c2cccs2)=N/C1=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1 1193677 CJGJDAWGLPENLU-UVTDQMKNSA-N 389.354 5.371 0 50 GKAA CCOc1ccccc1-n1sc2c(c1=S)-c1cc(C)ccc1NC2(C)C 1833001 RHCWQWPWUUMMNI-UHFFFAOYSA-N 382.554 6.303 0 50 GKAA Cc1cc(OCc2ccc(C(=O)Nc3ccc(Cl)cn3)o2)ccc1Cl 2764087 KKQVCVSXYMAOPD-UHFFFAOYSA-N 377.227 5.121 0 50 GKAA O=C(NC(=O)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)c(Cl)c1 4542213 AAZSCGGXIXCKCQ-UHFFFAOYSA-N 378.042 5.262 0 50 GKAA O=C(NCc1ccccc1)c1ccc(CN2CCC(Cc3ccccc3)CC2)cc1 5073049 QLTRKOGBHRURAQ-UHFFFAOYSA-N 398.550 5.071 0 50 GKAA Cc1cc(O)c(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)cc1C 5094332 BFIDWLTWYNFKJO-UHFFFAOYSA-N 386.245 5.284 0 50 GKAA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 5758784 UCTLRSWJYQTBFZ-XMVWLVNMSA-N 384.648 7.309 0 50 GKAA endogenous,in-man Cc1c(Cl)cccc1N[C@H](c1ccc(F)cc1)c1nnc(-c2ccccc2)o1 6916626 XRIJJROKNNOEDA-HXUWFJFHSA-N 393.849 6.039 0 50 GKAA aggregator O=C(c1ccc2nc(C3CCCCC3)oc2c1)N1CCC(c2ccncc2)CC1 12306687 MMIWJMZOKCGWQB-UHFFFAOYSA-N 389.499 5.290 0 50 GKAA Cn1c(SCc2csc(-c3ccc(F)cc3)n2)nnc1-c1ccccc1 17078134 QTEZRBXGBXBXQY-UHFFFAOYSA-N 382.489 5.037 0 50 GKAA Cc1cccc(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccco4)nc32)c1C 20605600 CPTMBCDIRFROGP-UHFFFAOYSA-N 399.422 5.258 0 50 GKAA Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccc(Br)cc1F 36620465 UHVQTBKVKBNUTQ-KRWDZBQOSA-N 377.257 5.266 0 50 GKAA CCCN(CCC)CP12(OC(C)(C)C(C)(C)O1)OC(C)(C)C(C)(C)O2 55028036 QNWKNFIBTXBDLO-UHFFFAOYSA-N 377.506 5.487 0 50 GKAA COc1ccc2cc(CN(C)[C@@H](C)c3ccon3)c(-c3cccc(C)c3)nc2c1 72408509 MQUKVCCRKVXCOE-KRWDZBQOSA-N 387.483 5.400 0 50 GKAA CCC[C@H](C(=O)c1ccc2c(c1)OCO2)N1C(C)(C)C(C)(C)C(C)(C)C1(C)C 86032675 YYVSREVRZKLLMM-QGZVFWFLSA-N 387.564 5.692 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@@]12C 257348709 IBDXZWQCLMSDKQ-WEZFJHSXSA-N 386.664 7.079 0 50 GKAA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCCc1ccc(Cl)cc1 649575 DOUXSSZBGRRNNV-UHFFFAOYSA-N 393.245 5.068 0 50 GKAA CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccc(C)cc2)c2ccccc2)C[C@@H]1C 828877 GCYCCLLYGCJMGL-DFBJGRDBSA-N 398.506 5.528 0 50 GKAA O=C(NC(=S)Nc1cc(Cl)ccc1Cl)c1cccc2ccccc12 1175752 RLPDNIJIGJQDRO-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA Cc1ccc(N2C(=O)c3ccc(-c4nc5cc(C)ccc5o4)cc3C2=O)c(C)c1 1178581 DJDFSCROVMXOCV-UHFFFAOYSA-N 382.419 5.221 0 50 GKAA Cc1ccc(CSCC(=O)NCCSCc2c(F)cccc2Cl)cc1 2815595 JYPXVGJFVMNVBT-UHFFFAOYSA-N 397.968 5.070 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc(OCc4c(F)cccc4F)ccc23)cc1 2855994 VMFTXXJIVLETLX-UHFFFAOYSA-N 394.373 5.326 0 50 GKAA biogenic CCOC(=O)c1sc(=S)sc1SCC(=O)c1ccc(Cl)cc1 3134642 FAUJULXEZZQLRA-UHFFFAOYSA-N 390.960 5.344 0 50 GKAA CC(C)(C)c1ccc([C@H](CC(=O)O)NC(=O)c2ccc(Cl)c(Cl)c2)cc1 4653248 YDRDYAFMMYSUES-KRWDZBQOSA-N 394.298 5.237 0 50 GKAA Cc1nc(SCc2ccccc2)nc(O)c1Cc1ccc(OC(C)C)cc1 4884422 XXKHSMIJTQGASN-UHFFFAOYSA-N 380.513 5.161 0 50 GKAA COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2c2ccccc2F)cc1 4948416 NBIPPCUYUUOLGG-QFIPXVFZSA-N 380.850 5.843 0 50 GKAA COCC[C@H]1CCCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C 12193152 BVRUKSMTZUIYQH-QGZVFWFLSA-N 382.426 5.060 0 50 GKAA Cc1nc(-c2cccnc2)sc1C(=O)NC(c1ccccc1)c1ccccc1 16625398 NXZUXCLLGCPQSX-UHFFFAOYSA-N 385.492 5.033 0 50 GKAA O=C1CC[C@H](N2CCC(c3ccccc3)CC2)CCN1Cc1ccccc1Cl 20820513 WLAICGAQHYHKST-QFIPXVFZSA-N 396.962 5.101 0 50 GKAA Cc1ccc(-c2noc([C@H]3CCO[C@H]3c3ccc(Cl)c(F)c3)n2)cc1F 170606718 QJCNJDJOCAIMIT-GUYCJALGSA-N 376.790 5.222 0 50 GKAA Cc1ccc(C)c([C@@H]2Nc3c(C(=O)O)cc(Cl)cc3[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]23)c1 245255408 HKGKAEGOUSTERL-YAMSMFKTSA-N 381.903 5.952 0 50 GKAA O=C(Nc1cccc(CN(Cc2cccnc2)C2CC2)c1)c1ccccc1Cl 809763508 OCHXFSXKEOHYDY-UHFFFAOYSA-N 391.902 5.152 0 50 GKAA COc1ccc(NC(=O)Oc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 640500 GYOCUQFKAMGQII-UHFFFAOYSA-N 381.815 5.191 0 50 GKAA S=C(Nc1ccc(Cl)cc1Cl)Nc1ccccc1Oc1ccccc1 1110837 OHTSFNLUSYGGAD-UHFFFAOYSA-N 389.307 6.595 0 50 GKAA Cc1cccc(N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)c1C 1130580 WHMZCIYEKLKNET-UHFFFAOYSA-N 385.511 5.384 0 50 GKAA CC(C)OP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)C 1624287 OPYDNGQRKKKKNC-UHFFFAOYSA-N 384.497 6.530 0 50 GKAA CCCCCCc1ccc(Nc2cc(-n3cccn3)nc(-c3ccccc3)n2)cc1 2865126 SJGPRSKKIUIIMD-UHFFFAOYSA-N 397.526 6.196 0 50 GKAA CC(C)c1ccc(NC(=O)COc2ccc(Br)cc2Cl)cc1 2874387 YSDGLABXPBPDFI-UHFFFAOYSA-N 382.685 5.243 0 50 GKAA Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc5ccccc5c4)c3)oc2c1 2933973 DPDOQDXXTSUOBP-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA Cc1oc2ccc(OC(=O)c3cc4ccccc4o3)cc2c1C(=O)OC(C)C 4029625 UJMLUADGRZQHCU-UHFFFAOYSA-N 378.380 5.272 0 50 GKAA biogenic CCc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(OC)cc2)cc1 5041278 CLTMTRYWKAFOMU-SFQUDFHCSA-N 382.463 5.127 0 50 GKAA CN(C)Cc1cc(-c2ccccc2)ccc1OCC(=O)Nc1ccc(Cl)cc1 12449985 HQYWXMMMOIOFQI-UHFFFAOYSA-N 394.902 5.086 0 50 GKAA CN1CCCC[C@@H]1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 38465931 JRECAXBHMULNJQ-FMSQDJPCSA-N 390.571 5.525 0 50 GKAA in-vitro CC1(CCC(=O)NCc2cccnc2Oc2cccc(C(F)(F)F)c2)CC1 67869251 BOPGBLWCVJVYHM-UHFFFAOYSA-N 378.394 5.089 0 50 GKAA CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC(=O)C[C@]4(C)[C@@H]3CC[C@]21C 257349041 LBFOECKXTQFXNG-SMZDFBOSSA-N 384.648 7.453 0 50 GKAA CC(C)N(CCc1c[nH]c2ccccc12)C(=O)c1ccc([C@H]2CCCO2)s1 1506398801 UPVSGIWNJPWPRH-LJQANCHMSA-N 382.529 5.174 0 50 GKAA O=C(N[C@H]1CCC[C@H](c2cccc(Cl)c2)C1)c1cc(O)nc2ccccc12 1875340982 BHPOLRYGTJWISS-RDJZCZTQSA-N 380.875 5.050 0 50 GKAA Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2cc(Cl)ccn2)c1 712774 MMYMHQOBFZDDHW-FQEVSTJZSA-N 376.887 5.297 0 50 GKAA COc1ccc(Oc2coc3cc(OC(=O)C4CCCCC4)ccc3c2=O)cc1 940503 AIWZSEWAXNIRJB-UHFFFAOYSA-N 394.423 5.080 0 50 GKAA biogenic COc1ccc(Oc2coc3cc(OCc4ccccc4F)ccc3c2=O)cc1 957170 CYHLVXLINNAJHG-UHFFFAOYSA-N 392.382 5.312 0 50 GKAA biogenic CC(C)c1ccc(/C=C/C(=O)Nc2cccc(-c3nc4ncccc4o3)c2)cc1 1154881 FHYVYNJCXQEMSQ-JLHYYAGUSA-N 383.451 5.665 0 50 GKAA O=C(CCNc1ccc(C2CCCCC2)cc1)c1ccc(-c2ccccc2)cc1 2520608 ZVTCPULKRAUZSS-UHFFFAOYSA-N 383.535 7.086 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccc(-c2nc3ccccc3[nH]2)cc1 2843762 KFNKJHAGNXEASI-UHFFFAOYSA-N 377.447 5.564 0 50 GKAA O=C(c1ccccc1)c1oc2ccccc2c1CSc1ccccc1Cl 3133642 HHWCBNANLHLNRN-UHFFFAOYSA-N 378.880 6.610 0 50 GKAA c1ccc(C(Sc2nc3ccccc3o2)(c2ccccc2)c2ccccc2)cc1 5515754 GNSPGLYPQGUBBH-UHFFFAOYSA-N 393.511 6.912 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 5761087 OIMXTYUHMBQQJM-HSVWHVBGSA-N 392.627 7.459 0 50 GKAA biogenic,in-vitro Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2c(F)cccc2Cl)cc1 25782164 JVEGSTOIUCGLCZ-SIKLNZKXSA-N 396.824 5.861 0 50 GKAA Fc1ccc(C(Br)(c2ccc(F)cc2)c2ccc(F)cc2)cc1 63926149 DYMCGODRYMABQY-UHFFFAOYSA-N 377.203 5.791 0 50 GKAA C[C@H](Sc1nnc(-c2ccccc2Cl)o1)c1noc(-c2ccccc2)n1 170610425 XGFFXZFPJMQSGX-NSHDSACASA-N 384.848 5.293 0 50 GKAA CC(C)(C)OC(=O)c1ccc(Br)cc1Oc1cnc2[nH]ccc2c1 218257286 QTUZSJSEZUZNAS-UHFFFAOYSA-N 389.249 5.073 0 50 GKAA CC(C)Oc1ccc2c(c1)[C@@H](NC(=O)[C@H](OC(C)C)c1ccccc1)CCC2 2325828764 QONMPBJYSDIOHY-XZOQPEGZSA-N 381.516 5.134 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1cc2ccccc2o1 942102 GFDFYOSDQIMFNC-UHFFFAOYSA-N 391.448 5.590 0 50 GKAA Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)NCCCc1ccccc1 2736503 WZJVKOYWWWLLBQ-UHFFFAOYSA-N 380.491 5.573 0 50 GKAA CCc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1 2963441 MYQUAOCBKKLRBC-UHFFFAOYSA-N 389.338 6.205 0 50 GKAA O[C@]1(c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=C2CCCCCC2=N1 5714981 KVHOMNBSDVGMQH-QFIPXVFZSA-N 386.322 6.401 0 50 GKAA CC[C@H](C)N(C(=O)c1ccccc1C(=O)N([C@H](C)CC)[C@H](C)CC)[C@@H](C)CC 6115881 NKNQWASGLFAYAL-XLLXOSNRSA-N 388.596 5.765 0 50 GKAA O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1cc3ccccc3o1)CC2 11870266 XXBVAEZMBZFPHC-JOCHJYFZSA-N 392.543 5.042 0 50 GKAA O=C(CCc1ccc(F)cc1)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 20607952 JEJTWYQJYBLNIF-UHFFFAOYSA-N 384.520 5.321 0 50 GKAA c1ccc(C2=Nc3ccccc3N=C(N3CCC(c4ccccc4)CC3)C2)cc1 101362141 DASLMGINVBEYEJ-UHFFFAOYSA-N 379.507 6.121 0 50 GKAA O=S(=O)(Nc1ccc(Br)cc1)c1ccc(C2CCCCC2)cc1 786474 PDGCLBINEQJXLO-UHFFFAOYSA-N 394.334 5.298 0 50 GKAA Cc1ccc(NC(=O)COc2cc(C)ccc2C(C)(C)C)c(Br)c1 939716 ZFSLOPCFPRGNOE-UHFFFAOYSA-N 390.321 5.381 0 50 GKAA C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(Br)c1 1125107 IFCSTWJHPHWYIO-ZDUSSCGKSA-N 376.294 5.153 0 50 GKAA CCc1ccc2oc(-c3cccc(NC(=O)c4cc5ccccc5o4)c3)nc2c1 1216677 GJSACOGJRXDKLL-UHFFFAOYSA-N 382.419 6.056 0 50 GKAA Cc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)cc1C 1307618 UBCVEFAGIRTCNI-UHFFFAOYSA-N 393.299 5.773 0 50 GKAA CN(C)c1ccc(C(=O)O[C@H](C(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 1851733 WQUCXRRRPFZSGN-QFIPXVFZSA-N 393.870 5.187 0 50 GKAA Cc1cccc(C(=O)N2c3c(C)cccc3[C@@H](Nc3ccccc3C)C[C@H]2C)c1 2067415 XWIFCXBXMIJLQW-YKSBVNFPSA-N 384.523 6.204 0 50 GKAA CCCOc1ccc(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(C)s2)cc1 2105405 JOESAOOOORQTIE-UHFFFAOYSA-N 386.904 5.813 0 50 GKAA c1ccc(CC2CCN(c3ncnc4sc(-c5ccccc5)cc34)CC2)cc1 3267609 YDJQVDAHGUKRIJ-UHFFFAOYSA-N 385.536 5.817 0 50 GKAA CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(NC(=O)C(C)(C)C)ccc3[nH]2)cc1 5125848 DOMVOPQXBIYHQT-UHFFFAOYSA-N 392.503 5.199 0 50 GKAA O=C1c2ccccc2C(=O)N1CCC=C1c2ccccc2Sc2ccccc21 5685320 AILZRQCCDJRZTH-UHFFFAOYSA-N 383.472 5.269 0 50 GKAA Cc1ccc(-c2cn3c(n2)sc2cc(C(=O)NC4CCCCC4)ccc23)cc1 6748673 OFVYOPIPMDZWSX-UHFFFAOYSA-N 389.524 5.587 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)Nc1cccc(Cl)c1 8275238 OYVIILYBLLITGH-UHFFFAOYSA-N 389.286 5.499 0 50 GKAA O=c1[nH]c(CSCc2ccccc2)nc2c1C1(CCCC1)Cc1ccccc1-2 13549025 AAYOLRYSTQLMEP-UHFFFAOYSA-N 388.536 5.238 0 50 GKAA Cc1ccccc1C(=O)Nc1ccnn1C1CCN(C2CCCCCCC2)CC1 15072321 GBEJWMCMCHAMHH-UHFFFAOYSA-N 394.563 5.194 0 50 GKAA COC(=O)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 169557001 BBAOKSZCULLDIW-UHFFFAOYSA-N 380.447 5.616 0 50 GKAA O=c1[nH]c([C@H]2CSc3ccccc3O2)nc2scc(-c3ccc(F)cc3)c12 225663146 DTRGPBAHDSMQOO-OAHLLOKOSA-N 396.468 5.017 0 50 GKAA Cn1cc(CNCc2nc(-c3ccccc3F)cs2)c(C2CCCCC2)n1 253432086 WEYORLMIELKRKH-UHFFFAOYSA-N 384.524 5.020 0 50 GKAA CCCC[C@H](CC)COC(=O)[C@@H]1CCCC[C@@H]1C(=O)OC[C@H](CC)CCCC 256078337 DIMOQAGSNHTROK-ZDNVTZCJSA-N 396.612 6.312 0 50 GKAA C[C@@H](CC(=O)c1ccccc1F)C(=O)N1Cc2ccccc2-c2ccccc2C1 463630514 RPCRCIPXNZGCSX-KRWDZBQOSA-N 387.454 5.244 0 50 GKAA Cc1ccc2c(C)c(C(=O)N3C[C@H](C4CC4)O[C@H](c4ccccc4)C3)oc2c1 1529168302 AAGVFMROHKIJJH-FCHUYYIVSA-N 375.468 5.042 0 50 GKAA Cc1c(Cl)cccc1NC(=O)Oc1cccc2c(Cl)cc(Cl)nc12 640914 AGPJIQYHKCQQJU-UHFFFAOYSA-N 381.646 6.114 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCC2)c(Cl)c1 666703 SLQWLZZTGTXMCD-UHFFFAOYSA-N 379.287 5.245 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(F)cc1 753337 JQYREBXPZWEONB-HTAPYJJXSA-N 390.458 5.183 0 50 GKAA COc1cccc(-c2cc(C(=O)Nc3ncccc3Cl)c3ccccc3n2)c1 994634 CRJYHKDIJRMBFT-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA Cc1ccccc1C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1 1051404 RXIZMQLCSOHCRM-UHFFFAOYSA-N 376.403 5.313 0 50 GKAA CC(C)(C)C(=O)COC(=O)c1ccc2nc3c(nc2c1)-c1cccc2cccc-3c12 1145557 SODRSYOBKBRDPR-UHFFFAOYSA-N 396.446 5.202 0 50 GKAA CC1(C)Nc2ccccc2-c2c1sn(-c1ccc(Cl)c(Cl)c1)c2=S 2055963 ZSPHWPWCUDTKSU-UHFFFAOYSA-N 393.364 6.903 0 50 GKAA Cc1ccc2c(c1)-c1c(sn(-c3ccc(C)c(Cl)c3)c1=S)C(C)(C)N2 2080872 DSSHLRGKNANUPV-UHFFFAOYSA-N 386.973 6.866 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)cc1 2997976 NLFSFGHJWYWHOJ-UHFFFAOYSA-N 381.472 5.549 0 50 GKAA CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cc1 2998532 LHGSBMAFGRGTIL-UHFFFAOYSA-N 381.328 5.418 0 50 GKAA COc1ccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3C2CCCCC2)cc1 6680800 OCQDWNCHIIVUKH-FYYLOGMGSA-N 396.918 5.799 0 50 GKAA COc1ccccc1Nc1nc(-c2ccc(F)cc2)c2c(n1)-c1ccccc1OC2 6780829 XIXRUMMLKSUSPJ-UHFFFAOYSA-N 399.425 5.594 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3Cl)c2C)cc1C 13331501 FRWZWSKNKYVVII-UHFFFAOYSA-N 382.895 5.462 0 50 GKAA O=C(c1cnn2c(-c3ccco3)ccnc12)N(C1CCCCC1)C1CCCCC1 13644544 HOAWMOLSKIJNCQ-UHFFFAOYSA-N 392.503 5.097 0 50 GKAA Cc1ccc(-n2cc(CN(C)[C@H](C)c3ccon3)c(-c3ccc(F)cc3)n2)cc1 15074351 CMVDFWYNLSPDRT-QGZVFWFLSA-N 390.462 5.168 0 50 GKAA Cc1ccc([C@@H]2CCCN2C(=O)Nc2ccc(Br)cc2F)cc1 36620441 RRUCDZZUJXVRAI-KRWDZBQOSA-N 377.257 5.266 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(OC)cc1 169811505 LIILCIIZVMZTSC-UHFFFAOYSA-N 397.191 5.751 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)c1 248256279 SRHBRLGFOSQQHF-GMAHTHKFSA-N 390.870 5.591 0 50 GKAA CC(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4C=C(OC5CCCC5)CC[C@@]4(C)[C@@H]3CC[C@]12C 257358899 XAVRSHOUEXATJE-XCEYXQIPSA-N 382.588 6.607 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CCC2=C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1501008969 DJNCIOAUQVURTQ-NYUKMLQLSA-N 384.648 7.453 0 50 GKAA COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl 1124258 JTWUZUFBJCVATC-SNVBAGLBSA-N 388.678 5.370 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc2oc(-c3ccncc3)nc2c1 1156769 CABCMZDKAZIQPG-UHFFFAOYSA-N 395.871 5.274 0 50 GKAA Cc1cc(C)cc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 1181216 GPOFARZDAQAOMQ-UHFFFAOYSA-N 384.888 5.344 0 50 GKAA CCOC(=O)c1c(NC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CCC2 1776653 IAXARBRITJAJJX-JLHYYAGUSA-N 383.513 5.189 0 50 GKAA CC(=O)Nc1ccc(Nc2cc(C(C)C)nc3c(-c4ccccc4)c(C)nn23)cc1 2217835 WSOQWJBBKSJLPY-UHFFFAOYSA-N 399.498 5.530 0 50 GKAA COc1ccc([C@H](CCN(Cc2ccccc2)C(C)=O)Cc2ccccc2)cc1 2219357 MOYXATQMBACQMN-RUZDIDTESA-N 387.523 5.460 0 50 GKAA O=C(Nc1ccc(F)cc1)Nc1nnc(Cc2ccc(Cl)c(Cl)c2)s1 2353284 NYHIOITWNMTKQX-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA CCC(=O)N(c1nc(-c2ccc(Cl)cc2)c(C)s1)c1ccc(C)cc1C 2838760 SGDLPBHNXOEIMO-UHFFFAOYSA-N 384.932 6.463 0 50 GKAA Cc1cc(OC(=O)c2ccccc2)c2ccccc2c1OC(=O)c1ccccc1 3107539 BVVDINJVWBJRHY-UHFFFAOYSA-N 382.415 5.587 0 50 GKAA Cc1cc(Cl)cc(Cl)c1OCCOCCOc1cccc2cccnc12 4701929 DQQDLIWJENIMSZ-UHFFFAOYSA-N 392.282 5.324 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c2cccc(Cl)c2n1 18062729 QWNIDHMMCRKRHK-IYBDPMFKSA-N 392.930 5.982 0 50 GKAA CCc1nccc(-c2c(-c3ccccc3)ncn2[C@H](C)CCCC(C)(C)O)n1 65494843 DGJHBCHLERYFBJ-QGZVFWFLSA-N 378.520 5.072 0 50 GKAA O=C(Oc1ccc2ncccc2c1)c1cn(CCCCCF)c2ccccc12 95803973 OGDLFTUKGSPKPV-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro Cc1ccc(-c2nnc([C@@H](C)Nc3ccc(OC4CCCC4)c(Cl)c3)o2)cc1 170592909 QHHPUDMFUUEEGE-OAHLLOKOSA-N 397.906 6.193 0 50 GKAA 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[C@]12C 257348085 BEQJXDZPPMABOO-RBWQBWNCSA-N 388.592 5.372 0 50 GKAA CC(=O)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1 498051293 JCCHXWBQBMZHCX-UHFFFAOYSA-N 399.578 7.954 0 50 GKAA COc1ccc2c(c1)CN(C(=O)Nc1ccc(OC(C)C)cc1C(F)(F)F)C2 888094000 UPTNIBIKWBPUDU-UHFFFAOYSA-N 394.393 5.049 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1ccc2c(c1)[C@@H](C)[C@@H](C)O2 2325841813 GZEKRLARKGSPBJ-ZWKOTPCHSA-N 386.495 5.744 0 50 GKAA Fc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1 1071976 QYVIFUTZWPNVQI-UHFFFAOYSA-N 395.865 5.520 0 50 GKAA aggregator COc1ccc(-c2noc([C@H](C)Oc3ccc(Cl)cc3Cl)n2)cc1OC 1154794 MDRIPUYZGYBKIL-JTQLQIEISA-N 395.242 5.201 0 50 GKAA CC(=O)N1[C@H](c2ccccc2)C(C)=CC[C@@H]1c1cnc(-c2ccccc2)c(C)c1 1187290 GYHREDZDIXWCRT-RSXGOPAZSA-N 382.507 6.038 0 50 GKAA O=C(Nc1ccc(Br)cc1)C1c2ccccc2Oc2ccccc21 1189031 MVYDNTUMRJCDPO-UHFFFAOYSA-N 380.241 5.325 0 50 GKAA COc1cccc(-c2cc(C(=O)N[C@@H](C)c3ccccc3)c3ccccc3n2)c1 1217509 CWLODHHVHVKOHU-KRWDZBQOSA-N 382.463 5.401 0 50 GKAA COc1cccc(-c2cc(C(=O)N[C@H](C)c3ccccc3)c3ccccc3n2)c1 1217510 CWLODHHVHVKOHU-QGZVFWFLSA-N 382.463 5.401 0 50 GKAA O=c1c2c([nH]c(=S)n1Cc1ccccc1)-c1ccccc1CC21CCCCC1 2335136 UWPFHAXPTCEHGP-UHFFFAOYSA-N 388.536 5.379 0 50 GKAA CC[C@H](C)c1ccccc1OCCOc1ccc(C=O)cc1Br 2866741 SLYLNSAQJCBCGZ-AWEZNQCLSA-N 377.278 5.233 0 50 GKAA CCC(=O)N[C@@H](c1ccccc1Cl)c1c(OC(C)=O)ccc2ccccc12 2873327 PLBVEZOASOQKPG-QFIPXVFZSA-N 381.859 5.034 0 50 GKAA CN1c2ccccc2-c2ccccc2[C@]12C=Cc1cc(Br)ccc1O2 2907752 WFMCNCFIESBCCL-JOCHJYFZSA-N 390.280 5.825 0 50 GKAA Fc1ccc(C2=NN(c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)C2)cc1 4948493 BLSGHCUSPVVHPY-NRFANRHFSA-N 385.269 6.488 0 50 GKAA CCCCCC1CCC(c2ccc(NC(=O)N(C)C3CCCCC3)cc2)CC1 5860115 BIYGRHRFLODIPL-UHFFFAOYSA-N 384.608 7.337 0 50 GKAA COc1ccc(-c2nc(CN(C)[C@@H](C)c3nc(C)cs3)c(C)o2)c(C)c1C 12710462 YOVNWSJLJVZYRG-HNNXBMFYSA-N 385.533 5.233 0 50 GKAA Clc1ccc(-c2cs/c(=N\c3ccccc3)n2-c2ccccc2)cc1Cl 16309885 JUPKCYNSUZQYGH-FLFQWRMESA-N 397.330 6.745 0 50 GKAA OC(CNCc1ccccc1F)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 20365335 DFZDGPPLFSPOKR-UHFFFAOYSA-N 390.285 5.158 0 50 GKAA COc1cc2c(cc1OC)[C@@H](c1cccc(Cl)c1)N(C1CCC(C)CC1)CC2 22023275 MHNDOIQKQODLFA-XWKHCGOCSA-N 399.962 5.883 0 50 GKAA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253497746 DNVPQKQSNYMLRS-HADGMIGRSA-N 396.659 7.331 0 50 GKAA biogenic,in-vitro COc1cc(C)c(C(C)C)cc1S(=O)(=O)Nc1cccc(Cl)c1Cl 1775971137 GYEKSWPWSNQQIS-UHFFFAOYSA-N 388.316 5.235 0 50 GKAA Cc1cc(C)cc(OCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 1148221 HDNXCEAULHRONK-UHFFFAOYSA-N 381.859 5.767 0 50 GKAA CC(=O)Nc1ccc(NC(=O)c2ccccc2SCc2ccccc2)cc1 1163647 ULBZPIABQYSTJP-UHFFFAOYSA-N 376.481 5.190 0 50 GKAA S=C(NCCC(c1ccccc1)c1ccccc1)Nc1cccc(Cl)c1 1169929 VCGXWLPGCSGFOR-UHFFFAOYSA-N 380.944 5.849 0 50 GKAA O=C(O[C@@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl 2171003 RBBPJKWQRCKVGF-HXUWFJFHSA-N 385.246 5.774 0 50 GKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCCCC2)c1 4715940 AWZFIPBHPZDISP-HXUWFJFHSA-N 382.891 5.553 0 50 GKAA O=C(Nc1ccccc1)N(Cc1nc(-c2ccccc2)no1)C1CCCCC1 4775974 AHZVWYDJJSKGFJ-UHFFFAOYSA-N 376.460 5.103 0 50 GKAA CCOc1cc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)ccc1O 4953428 QSTVDVVZTQSTQO-UHFFFAOYSA-N 382.463 5.934 0 50 GKAA Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3F)C2)c(=O)o1 5488494 HJSQLYYMEUGKKG-LJQANCHMSA-N 381.428 5.151 0 50 GKAA CSc1cccc(NC(=O)Nc2c(C)nn(Cc3cccc(C)c3)c2C)c1 13331653 BWHQPWSEQJMSOV-UHFFFAOYSA-N 380.517 5.223 0 50 GKAA Cc1nn(C)c(Cl)c1-c1c(-c2ccccc2)ncn1[C@@H](C)Cc1ccccn1 65394991 CDUXEBGLNNJXII-HNNXBMFYSA-N 391.906 5.111 0 50 GKAA COc1ccccc1CN1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 67678984 KJWNGAOGDSQZTF-UHFFFAOYSA-N 395.886 5.116 0 50 GKAA CC(C)c1cncnc1NCc1cccnc1Oc1cccc(C(F)(F)F)c1 67787168 VEPHPXQMZPGQCR-UHFFFAOYSA-N 388.393 5.418 0 50 GKAA O=C(Nc1cnn(C2CCCC2)c1)N1CCC[C@H]1c1cc(F)ccc1Cl 2325829068 ZNQLLLWNONNFDP-SFHVURJKSA-N 376.863 5.160 0 50 GKAA CCOCCOCc1cccc(NC(=O)c2cc(C)cc3c2NCC[C@H]3C)c1C 2325842867 LIKKXOIUEKKKIY-QGZVFWFLSA-N 396.531 5.028 0 50 GKAA Cc1ccc(S(=O)(=O)N2c3ccccc3[C@H](Nc3ccccc3)C[C@@H]2C)cc1 973125 MEOYCLBXIFPJAP-PGRDOPGGSA-N 392.524 5.136 0 50 GKAA COc1ccccc1NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 1058569 WULMRPYXZGFIRL-UHFFFAOYSA-N 395.764 5.880 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3F)c2)cc1 1068892 MCTBCTFKAFUOTJ-UHFFFAOYSA-N 390.458 5.628 0 50 GKAA CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 1121640 VMOYVGRHFBJLJJ-UHFFFAOYSA-N 392.204 5.808 0 50 GKAA C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccccc1 1143988 JDFRJCBGPDLQAZ-HNNXBMFYSA-N 378.859 5.083 0 50 GKAA Cc1cccc(N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1C 1182947 JVPNIHZZHXYEMZ-UHFFFAOYSA-N 398.550 5.174 0 50 GKAA CCCCc1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1 2081480 QVUSIGASDFAWRH-UHFFFAOYSA-N 394.518 6.805 0 50 GKAA CC1=CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1 2101853 VPAXJOUATWLOPR-NRYAXDJKSA-N 380.484 5.150 0 50 GKAA endogenous,in-man Cc1occc1-c1nnc2sc(-c3ccc(-c4ccccc4Cl)o3)nn12 2706903 RSVBOQLFDRWDBH-UHFFFAOYSA-N 382.832 5.335 0 50 GKAA CC(C)=C[C@@H]1[C@@H](C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)C1(C)C 4686572 XPCIBMOVRSBQDM-QUCCMNQESA-N 380.463 5.255 0 50 GKAA CCc1ccc([C@H]2CC(=O)c3c([nH]c(C(=O)OCC4CCCCC4)c3C)C2)cc1 4911948 LZXWLWAAIZUSIX-HXUWFJFHSA-N 393.527 5.535 0 50 GKAA CC(C)Cc1ccc2c(C(=O)c3ccc(Br)cc3)c(N)sc2n1 5845091 KCIVGJPZDMDVAQ-UHFFFAOYSA-N 389.318 5.071 0 50 GKAA CC(C)[C@@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 13616659 WKUNOVDTPDXJHL-PBHICJAKSA-N 377.307 5.036 0 50 GKAA CCC/C=C1\OC(=O)C2=C1CC[C@@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21 14695963 UBBRXVRQZJSDAK-VDOVLEBVSA-N 380.484 5.127 0 50 GKAA endogenous,in-man Fc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)c(F)c1 20166518 FXHQJZNHNXASDA-CQSZACIVSA-N 389.396 5.013 0 50 GKAA CC[C@@H](C)n1c(=S)[nH]c(=O)c2c(C(F)(F)F)cc(-c3ccccc3)nc21 20604052 BRZRFBVRGKZPPB-SNVBAGLBSA-N 379.407 5.111 0 50 GKAA Cc1ccc2c(Cl)c(C(=O)Nc3ccc(-n4nc(C)cc4C)cc3)sc2c1 20607287 VDZZAXKWHQUMBP-UHFFFAOYSA-N 395.915 5.918 0 50 GKAA CC(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1 39383435 BKTRENAPTCBBFA-UHFFFAOYSA-N 380.487 6.758 0 50 GKAA in-vitro CC(C)n1c([C@@H](C)NC2CCN(Cc3cccc(F)c3)CC2)nc2ccccc21 170591535 NBAABOUCCWNHHT-GOSISDBHSA-N 394.538 5.072 0 50 GKAA Cc1ccccc1CN(Cc1cccnc1)C(=O)c1cc2c(C)cc(F)cc2[nH]1 170629541 KUNNYGWNGKLBCO-UHFFFAOYSA-N 387.458 5.161 0 50 GKAA CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C(=O)c5ccc(F)cc5)CC[C@H]34)[C@]2(C)CC1 257347858 WNGRBEAUTJGOIR-WJAGAATRSA-N 380.547 6.978 0 50 GKAA CC(C)n1ccnc1-c1cccc(C(=O)N2CCCCC[C@@H]2c2ccco2)c1 299797861 SXUXMFLKDATZAV-HXUWFJFHSA-N 377.488 5.482 0 50 GKAA O=C(Nc1ccc(F)cc1F)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875306142 VDRQEWPZKWOKTM-KRWDZBQOSA-N 384.348 5.743 0 50 GKAA Cc1nn(-c2ccccc2)c(C)c1NC(=O)c1ccc(Sc2ccccc2)cc1 1875345007 RZIZWADEEWXNMJ-UHFFFAOYSA-N 399.519 5.893 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2ccccc2c1 1207741 PSRXRPNPLCQGSE-UHFFFAOYSA-N 382.394 6.039 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccccc1C)Nc1ccccc1-2 2882464 XZFLZBWIEVOPDA-IBGZPJMESA-N 378.501 5.242 0 50 GKAA O=c1oc2ccccc2c2c1[C@@H](c1ccncc1)c1c(ccc3ccccc13)N2 4173602 OTPDUIMBFVVOKJ-NRFANRHFSA-N 376.415 5.578 0 50 GKAA CCCCCCOc1cccc(N2C(=O)C[C@@H](Cc3ccc(Cl)cc3)C2=O)c1 4754161 VKMHRBBETHOSIT-GOSISDBHSA-N 399.918 5.421 0 50 GKAA Fc1ccc(CSCc2nnc(S)n2-c2cccc3ccccc23)cc1 6403007 XGTAYOIIRYCEPC-UHFFFAOYSA-N 381.501 5.282 0 50 GKAA CCOc1ccc(C(=O)N(Cc2ccc(C(C)C)cc2)Cc2ccco2)cc1 6747463 ZDZXYLXQIPBSDR-UHFFFAOYSA-N 377.484 5.644 0 50 GKAA FC(F)(F)c1cnc(NC[C@@H]2CC(c3ccc(Cl)cc3)=NO2)c(Cl)c1 43804476 DPUYLHMIZOSZER-LBPRGKRZSA-N 390.192 5.012 0 50 GKAA CC(C)=C1CC[C@](COC(=O)[C@@]23CC[C@@H](CC2=O)C3(C)C)([Si](C)(C)C)C1 216505908 GLFOHFPXHKVDLN-BULFRSBZSA-N 376.613 5.524 0 50 GKAA Cc1nnc(-c2ccccc2-c2ccc(C(=O)N[C@@H](C)C3CCCC3)cc2)o1 426383067 GQLPKHBGXUTIGU-HNNXBMFYSA-N 375.472 5.021 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCC[C@@H]1c1nc2ccccc2[nH]1 479985576 UVTHQJGMUHEVNY-JOCHJYFZSA-N 398.466 5.724 0 50 GKAA COc1cccc(-c2nc(COC(=O)Cc3ccc4ccccc4c3)cs2)c1 2325704396 VRJGJWUNBWQRRK-UHFFFAOYSA-N 389.476 5.258 0 50 GKAA Cc1cccc(-c2nc(CC(=O)OCc3c(C)oc4ccccc34)cs2)c1 2325852923 YLAUJGUYDOWECR-UHFFFAOYSA-N 377.465 5.459 0 50 GKAA CCOc1ccccc1Nc1nc(-c2sc(NC(=O)CC)nc2C)cs1 888720 ZNDHWIRRSGUUEU-UHFFFAOYSA-N 388.518 5.066 0 50 GKAA Cc1c(C(=O)OCC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(F)cc1)C2 1080595 BLKBFRWEZKDRDP-KRWDZBQOSA-N 383.463 5.112 0 50 GKAA O=C(CSc1ncnc2sc3c(c12)CCC3)c1ccc(Cl)c(Cl)c1 1108933 BFAUPHZMEDZRNW-UHFFFAOYSA-N 395.336 5.462 0 50 GKAA CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)Nc3ccccc3)c2C(N)=O)C1 1113903 AFVZGVQWOLFZEW-ZDUSSCGKSA-N 385.533 5.032 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)sc2c1 1180549 JNLYOLACGWICOH-UHFFFAOYSA-N 388.448 5.253 0 50 GKAA CC1=C(O[C@@H](C)C(=O)c2ccc(Cl)cc2)C(C)(C)[C@@H](c2ccccc2)OC1=O 1438461 ZHEPZPAGKCQMNN-YCRPNKLZSA-N 398.886 5.526 0 50 GKAA Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4Cl)o3)NC2=S)c1 2784672 CGSUNMDDIFGOGE-PDGQHHTCSA-N 394.883 5.171 0 50 GKAA O=C(C[C@H](Nc1ccc2ccccc2c1)c1cccnc1)c1ccc(Cl)cc1 5127380 UJCVFPUTKYSTBR-QHCPKHFHSA-N 386.882 6.314 0 50 GKAA O=C(CCc1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1F 12073287 BIXGPZLRNXPWCU-DEOSSOPVSA-N 388.442 5.007 0 50 GKAA c1ccc2[nH]c(CN3CCC(n4c(C5CCC5)nc5cccnc54)CC3)cc2c1 12454614 ZWJHEJWTYHYGQG-UHFFFAOYSA-N 385.515 5.017 0 50 GKAA c1ccc(-c2c3ccc(c2-c2ccccc2)CCCCCCCCCCCC3)cc1 71775027 LBLVJZWFAHWLKV-UHFFFAOYSA-N 396.618 9.020 0 50 GKAA O=C1[C@H]2C[C@@H](c3ccccc3)CC[C@H]2C(=O)N1c1ccc2c(c1)oc1ccccc12 226415584 TVKUNMSQSOAJAT-WTOYTKOKSA-N 395.458 5.659 0 50 GKAA O=C(OCc1ccc(Sc2ccccc2)cc1)c1cnnc(-c2ccccc2)c1 1875338320 TZZMJDUACOMRPP-UHFFFAOYSA-N 398.487 5.652 0 50 GKAA CC(=O)CSc1nc(-c2ccccc2)c(NC(=O)c2ccc(C)cc2)s1 2050024785 OSBJRRVPPRJPOH-UHFFFAOYSA-N 382.510 5.052 0 50 GKAA Cc1ccccc1CNc1ccccc1NC(=O)c1cnc2c(F)cccc2c1 2325841672 CPFJFRULVGEJOK-UHFFFAOYSA-N 385.442 5.547 0 50 GKAA CCC(=O)Oc1ccc(/C(CC)=C(\CC)c2ccc(OC(=O)CC)cc2)cc1 608323 VZMLEMYJUIIHNF-QURGRASLSA-N 380.484 6.048 0 50 GKAA in-man O=C(Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2oc1=O 1208519 KEHAOFUCJBQCPF-UHFFFAOYSA-N 398.443 5.322 0 50 GKAA C[C@@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(C(C)(C)C)cc1 2065950 BJSQDUVVLCGRKR-NTKDMRAZSA-N 398.550 6.576 0 50 GKAA Clc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1 2283368 SBWILTSWVMTIGK-UHFFFAOYSA-N 389.867 6.243 0 50 GKAA CC(C)COC(=O)c1cc(-c2ccccc2)nc2ccc(Br)cc12 2577096 WVZKDZSRSVCKQT-UHFFFAOYSA-N 384.273 5.477 0 50 GKAA COc1cccc(NC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)oc2C)c1 2861436 KXIZPMRMYSHZES-UHFFFAOYSA-N 376.239 5.823 0 50 GKAA CCc1cc2c(=O)c(-c3nc(C)cs3)c(C)oc2cc1OCc1ccccc1 2877702 QIVZDBAQNWRGTD-UHFFFAOYSA-N 391.492 5.675 0 50 GKAA CO[C@@H](C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccccc1 4978190 LPQYDPWJQWPKNX-OIBAJTQMSA-N 375.512 5.481 0 50 GKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1Cc1ccc(Cl)cc1 17078633 CYVCBJHPHHNIMP-UHFFFAOYSA-N 384.913 5.489 0 50 GKAA CCc1ccc(-c2cc(C(F)(F)F)c3cnn(-c4ccc(F)cc4)c3n2)cc1 20604750 SLUGQBSHGIDTQF-UHFFFAOYSA-N 385.364 5.808 0 50 GKAA CCN(C(=O)c1cccc(NC(=O)c2cccs2)c1)c1ccc2[nH]ccc2c1 170607595 ATHKUOGNKLIBKL-UHFFFAOYSA-N 389.480 5.148 0 50 GKAA FC(F)(F)Oc1ccc(-c2noc(-c3cccn3Cc3ccccc3)n2)cc1 263617016 LRWAFHXJNSHAKI-UHFFFAOYSA-N 385.345 5.152 0 50 GKAA Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc(F)cc3)cs2)c(C)c1 643402 WJWGXKZDQGLFOW-UHFFFAOYSA-N 386.517 5.605 0 50 GKAA Cc1ccc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1Br 674489 ZGDJYBIZXMMOPV-UHFFFAOYSA-N 382.257 5.802 0 50 GKAA O=C(COc1ccc(Cl)cc1Cl)Nc1nc(-c2ccccc2)cs1 725496 XALWDVIJDMJHIH-UHFFFAOYSA-N 379.268 5.134 0 50 GKAA COC(=O)Oc1ccc2c(=O)c(Oc3ccc(-c4ccccc4)cc3)coc2c1 947502 JOPAYDKVUAMANX-UHFFFAOYSA-N 388.375 5.398 0 50 GKAA Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl 996669 CSUQUVFXCUYWOY-SNVBAGLBSA-N 392.204 5.727 0 50 GKAA CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1 1002552 NQKFERYDSGELAX-FCHUYYIVSA-N 391.490 5.110 0 50 GKAA CCC(CC)C(=O)Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1 1049038 LEDFGRBCQABGGS-UHFFFAOYSA-N 389.293 5.076 0 50 GKAA COc1cc(C(=O)NCc2cccc3ccccc23)ccc1OCc1ccccc1 1111349 CLQYFTFPGNIFKP-UHFFFAOYSA-N 397.474 5.357 0 50 GKAA aggregator CCc1ccc(Nc2nc(-c3cc4cc(OC)ccc4oc3=O)cs2)cc1 1157562 OQZGOAUKUJCWHM-UHFFFAOYSA-N 378.453 5.231 0 50 GKAA CC(C)c1cc(Br)ccc1NC(=O)COc1ccc(Cl)cc1 1162112 ZGJJSJXCVGHXLP-UHFFFAOYSA-N 382.685 5.243 0 50 GKAA CCOc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)[nH]2)ccc1O 1176994 WJVBBFCBBLHSDI-UHFFFAOYSA-N 392.405 5.793 0 50 GKAA O=c1oc2ccccc2cc1-c1csc(Nc2ccccc2C(F)(F)F)n1 1184734 UPTVVNFGPSTVTF-UHFFFAOYSA-N 388.370 5.679 0 50 GKAA Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 1461213 FINYNTFFMMSJNJ-OAHLLOKOSA-N 385.891 5.379 0 50 GKAA CCCCOc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1 2934954 JIWDCLJMCMHTSV-UHFFFAOYSA-N 388.467 5.370 0 50 GKAA Cc1cc(OC(=O)C2CCCCC2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 2986650 MEJYTNZFVRRMLL-UHFFFAOYSA-N 390.479 5.486 0 50 GKAA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)/C=C/C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C 4521515 HTJZKHLYRXPLLS-NGHDTEGZSA-N 392.580 5.551 0 50 GKAA in-vitro COC(=O)c1c(NC(=S)N2CCCCCC2)sc(C)c1-c1ccccc1 6824917 QGILIRFKLSBBHP-UHFFFAOYSA-N 388.558 5.083 0 50 GKAA CCn1c(SCc2csc(-c3ccc(C)cc3)n2)nnc1-c1cccnc1 17080441 GANFJVZUSUSIRA-UHFFFAOYSA-N 393.541 5.084 0 50 GKAA COc1ccccc1[C@@H](c1ccccn1)[C@](C)(O)c1ccc(Cl)cc1Cl 71767200 YGKHPCYFXJLQFE-LEWJYISDSA-N 388.294 5.437 0 50 GKAA O=c1oc2ccccc2c(-c2cnn(-c3ccc(Cl)cc3)c2)c1-c1ccccc1 71785272 ZUYJFMJELCAJAE-UHFFFAOYSA-N 398.849 5.966 0 50 GKAA CC[C@H](C)N(C(=O)c1ccccc1C(=O)N([C@@H](C)CC)[C@H](C)CC)[C@H](C)CC 101704867 NKNQWASGLFAYAL-FGYAAKKASA-N 388.596 5.765 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H]4CC=CC[C@@]4(C)[C@H]3CC[C@@]21C 257348361 DWWLKKOAXHJOTL-NGKANQSMSA-N 380.660 8.216 0 50 GKAA FC(F)(F)c1cnc(-c2csc(Nc3ccc(Cl)cc3)n2)c(Cl)c1 263639844 LSWNRSUXEGAPHF-UHFFFAOYSA-N 390.217 6.274 0 50 GKAA CC(C)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@@]12C 2080749294 HVYWMOMLDIMFJA-VFJQOGCFSA-N 386.664 7.389 0 50 GKAA O=C(c1ccc(-c2ccsc2)cc1)N1CCC(Oc2cncc(Cl)c2)CC1 2325875797 CBJOCZAUIGVMGY-UHFFFAOYSA-N 398.915 5.147 0 50 GKAA CC(C)[C@H]1Oc2ccc(Br)cc2[C@@H]2CC(c3cccs3)=NN21 843658 WKUNOVDTPDXJHL-WMLDXEAASA-N 377.307 5.036 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1 1212277 LRXNYLFRUHWMBY-UHFFFAOYSA-N 396.805 5.548 0 50 GKAA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 1850374 RLLPVAHGXHCWKJ-MJGOQNOKSA-N 391.294 6.113 0 50 GKAA biogenic,fda Fc1ccccc1CSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2 2094398 RLWNCFIYSZHGGI-UHFFFAOYSA-N 394.475 5.045 0 50 GKAA biogenic COc1ccc([C@H](Nc2ccccc2)P(=O)(OC(C)C)OC(C)C)cc1 2290009 GMHJKLKSBBMHBE-HXUWFJFHSA-N 377.421 5.849 0 50 GKAA Cc1nn(Cc2c(F)cccc2Cl)c(C)c1NC(=O)[C@@H]1C[C@@H]1c1ccccc1 2764507 JCCSFSVTMZGLAX-IAGOWNOFSA-N 397.881 5.083 0 50 GKAA Cc1cc(C)c2c(-n3cccc3)c(NC(=O)Nc3ccccc3C)sc2n1 4052810 ZXFJMGDPDWIUNC-UHFFFAOYSA-N 376.485 5.656 0 50 GKAA O=C(/C=C/c1cc(-c2ccccc2)cs1)Nc1ccccc1Br 4542095 OSVFNBGLMFCHKI-ZHACJKMWSA-N 384.298 5.830 0 50 GKAA CC[C@@H]1CCCCN1C(=S)Nc1sc(-c2ccccc2)cc1C(=O)OC 5984614 WFUZFVWNQKIACU-OAHLLOKOSA-N 388.558 5.163 0 50 GKAA Cc1cccc(-c2nc(CNC(=O)C34CC5C[C@](C)(C3)C[C@@](C)(C5)C4)cs2)c1 17080707 KQIKSPGRTXALGX-MDQWUCQQSA-N 394.584 5.731 0 50 GKAA O[C@H](c1ccc(Br)cc1)[C@@H](CN1CCCCCC1)c1ccccc1 23550006 QBTHZBCVENWEHX-LEWJYISDSA-N 388.349 5.142 0 50 GKAA CC(C)c1nccc(-c2c(-c3ccccc3)ncn2[C@H](C)Cc2ccncc2)n1 65419234 IRHQSDUXPHCVLT-GOSISDBHSA-N 383.499 5.329 0 50 GKAA COc1cc(-c2nc(CN3CCC(c4ccccc4)CC3)c(C)o2)ccc1F 67967360 BBRUSNPIZJCIOK-UHFFFAOYSA-N 380.463 5.177 0 50 GKAA CNc1ccnc(NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)n1 71721289 GCSUPHTZIZAUDP-UHFFFAOYSA-N 377.879 5.241 0 50 GKAA CC1(C)CC2=Nc3ccccc3N[C@H](c3ccc(C(F)(F)F)cc3)C2=C(O)C1 100682490 BIKBXVDGYLXILG-HXUWFJFHSA-N 386.417 6.577 0 50 GKAA Cc1cccc(Oc2ccc(NC(=O)Nc3c(C)noc3C3CC3)cn2)c1C 122087953 BAKSBTSTCOZYPU-UHFFFAOYSA-N 378.432 5.309 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cccc(F)n1 169811585 REDITYHAUYWHPX-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA CC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](Cc3csc4ccccc34)C2)c1C 170596903 YIWSSUVHKLPKRW-QGZVFWFLSA-N 394.540 5.144 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4CC=CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 257349628 PMRDJYSYMUJMKE-AEHQTPETSA-N 396.659 7.475 0 50 GKAA CC(C)(C)c1ccc(N[C@@H]2C=C[C@](C)(c3cccc(Br)c3)CC2)cc1 2325817685 LOBYPMKOGNFACA-GGAORHGYSA-N 398.388 6.835 0 50 GKAA Cc1cccc2c(C(=O)OCC(=O)c3ccccc3)cc(-c3ccccc3)nc12 634995 BEQGQSABZPXBFU-UHFFFAOYSA-N 381.431 5.250 0 50 GKAA COc1ccc(Cl)cc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 857664 ZCIVILXERWFWQF-UHFFFAOYSA-N 397.887 5.310 0 50 GKAA O=C1C[C@H](c2ccc(OCc3ccccc3)cc2)c2ccc3ccccc3c2N1 862358 GSSZOYJIZCGLIJ-XMMPIXPASA-N 379.459 5.893 0 50 GKAA CCc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C(N)=O)s1 1053598 HVOZYRQOWCBIAO-UHFFFAOYSA-N 390.917 5.044 0 50 GKAA CCCC(=O)Nc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1113537 TXMQUVHRWCYAAL-UHFFFAOYSA-N 388.467 5.257 0 50 GKAA Cc1ccc2cccc(Oc3nc(C)nc4sc(-c5ccccc5)cc34)c2n1 1895969 HGUKQJMZRXFWDS-UHFFFAOYSA-N 383.476 6.316 0 50 GKAA O=C(COc1ccccc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 2747286 WWBJMBDVYDNAMH-UHFFFAOYSA-N 379.268 5.134 0 50 GKAA CC(=O)N(c1ccc(C)cc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1 2957633 OYZUUUQULNGSDK-UHFFFAOYSA-N 384.504 6.470 0 50 GKAA O=C(NC1c2ccccc2-c2ccccc21)N(c1ccccc1)c1ccccc1 2987636 SRBUESUQDXVDKX-UHFFFAOYSA-N 376.459 6.304 0 50 GKAA O=C(/C=C/c1ccc(-c2ccccc2)cc1)NCCOc1ccc(Cl)cc1 3073527 QVWIMEQAEUDVPR-OVCLIPMQSA-N 377.871 5.215 0 50 GKAA biogenic Cc1cccc(-c2nnc(-c3ccc(NC(=O)CCc4ccccc4)cc3)o2)c1 4826338 HPJTVYXMBVKFNZ-UHFFFAOYSA-N 383.451 5.283 0 50 GKAA Cc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)cc(Cl)c2O[C@@H]3C(C)C)cc1 5682744 BEJDFYNKSDSVQO-AZUAARDMSA-N 375.299 5.827 0 50 GKAA Cc1oc(-c2ccc3ccccc3c2)nc1CN(CC1CC1)C[C@@H]1CCCO1 12703831 UXQPNCNRUDPADQ-QFIPXVFZSA-N 376.500 5.194 0 50 GKAA CC(C)c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)n1C(C)C 17079051 YTCGALNVIPSJBW-UHFFFAOYSA-N 387.336 5.020 0 50 GKAA CC(=O)Nc1ccc(CN[C@H](C)c2cnn(-c3cccc4ccccc34)c2C)cc1 39552656 ISCOZNFRBJKIMT-QGZVFWFLSA-N 398.510 5.143 0 50 GKAA CCc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)nc1 67774868 ZGTPLZGOAWLVQF-UHFFFAOYSA-N 394.902 5.065 0 50 GKAA Cc1ccc(C(=O)NCc2cccnc2Oc2cccc(C(F)(F)F)c2)cc1 67884468 IFOVXUVHNQPYFG-UHFFFAOYSA-N 386.373 5.131 0 50 GKAA O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(Cl)c(Cl)c1)[C@H]1C=C[C@H]2C1=C1CCCCC1 100736856 FAKJIRFROJOYFJ-LSOMNZGLSA-N 388.294 5.176 0 50 GKAA CCCCCc1ccc(OC(=O)c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1 245189295 NSTGOKYXHMLIQL-AQYVVDRMSA-N 378.556 7.322 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257355344 AHWOEMBXZXGDBQ-LLPNZQFFSA-N 396.659 7.619 0 50 GKAA 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[C@]12C 257355551 BEQJXDZPPMABOO-BLFDKZMLSA-N 388.592 5.372 0 50 GKAA C[C@H]1CCc2c(sc3ncnc(SCC(=O)c4ccc(Cl)cc4)c23)C1 952367 AJBWKBBSQOCZNH-NSHDSACASA-N 388.945 5.445 0 50 GKAA Cc1cccc(-c2nc3cc(NC(=O)c4ccc(Br)o4)ccc3o2)c1 1204262 ZNNSHYDJVYAELU-UHFFFAOYSA-N 397.228 5.411 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2CCC(C)CC2)c2cccc(Cl)c2n1 1459709 MXNFTHLRXMOILT-UHFFFAOYSA-N 378.903 5.736 0 50 GKAA Cc1ccc(C)c(CSc2nnc(SCc3ccc(Cl)cc3)s2)c1 2261726 VTTNMUCEOROUOH-UHFFFAOYSA-N 393.002 6.393 0 50 GKAA CC(C)(C)c1ccc2c(c1)N=c1cc3c(cc1O2)=Nc1cc(C(C)(C)C)ccc1O3 2271736 YJGWNXOWGMEYHO-UHFFFAOYSA-N 398.506 6.396 0 50 GKAA CCOC(=O)c1c(C)nc2ccc(OC(F)(F)F)cc2c1-c1ccccc1 2689637 XLAYFTRDTMJWRX-UHFFFAOYSA-N 375.346 5.286 0 50 GKAA Cc1cc(NC(=O)c2ccc(C(C)C)cc2)c(C)cc1I 2858673 VOQBFRSGTCVAKZ-UHFFFAOYSA-N 393.268 5.284 0 50 GKAA Cc1cc(C)c(CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1 2878032 KMZLBTCGCXKODM-UHFFFAOYSA-N 393.343 5.183 0 50 GKAA COc1ccc(-c2cc(=O)oc3cc(OCc4ccc(F)cc4)ccc23)cc1 4701016 FGVBFZMGQHHTIX-UHFFFAOYSA-N 376.383 5.187 0 50 GKAA biogenic Brc1ccc2c(c1)[C@H]1CC(c3cccs3)=NN1C1(CCCC1)O2 4854291 PJBZLJFOGKRILT-OAHLLOKOSA-N 389.318 5.324 0 50 GKAA O=C(/C=C/c1ccco1)Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1 4865552 LDKIFMQAZPNYCJ-VOTSOKGWSA-N 390.483 5.086 0 50 GKAA CCOc1ccc(C2=NN(c3cccc(F)c3)[C@@H](c3ccc(OC)cc3)C2)cc1 4957751 SYNRZFXKZXLILC-XMMPIXPASA-N 390.458 5.589 0 50 GKAA CCc1ccc(-n2c(S)nnc2CSCc2ccc(F)cc2Cl)cc1 6395156 JBUQBVZEVNXWCF-UHFFFAOYSA-N 393.940 5.344 0 50 GKAA Cc1ccc(-c2cc(C(=O)N3CCCCCC3)c3cc(Cl)ccc3n2)s1 6846750 PBQZEMSRFMZVJR-UHFFFAOYSA-N 384.932 5.941 0 50 GKAA O=C(O)c1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1 11953522 AQSNYZANMRDLGJ-UHFFFAOYSA-N 376.033 5.033 0 50 GKAA O=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1 12757852 FQJQSRKTGAOJNK-LJQANCHMSA-N 389.417 5.117 0 50 GKAA CC[C@H](NC(=O)Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(C(C)C)cc1 13320446 IXLPPARQLPREKH-KRWDZBQOSA-N 398.856 6.755 0 50 GKAA COc1ccc(C)cc1NC(=O)Nc1c(C)nn(Cc2ccccc2Cl)c1C 13331622 VRIUPVYHYIEPQI-UHFFFAOYSA-N 398.894 5.163 0 50 GKAA COc1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1O[C@H]2c1cccc(C(F)(F)F)c1 15022007 LQWXTPZEKJJKFX-XERREHJYSA-N 392.417 5.868 0 50 GKAA CSc1cccc2c(C)cc(N3CCN(c4cc(C)ccc4C)CC3)nc12 16667650 RFCDTZGMSDEUMC-UHFFFAOYSA-N 377.557 5.209 0 50 GKAA Fc1ccc(C(CCCN2CCN3CCCC[C@@H]3C2)c2ccc(F)cc2)cc1 19782316 BDBNCAYIESYZJS-HSZRJFAPSA-N 384.514 5.047 0 50 GKAA Cc1nn(Cc2cccc(Cl)c2)c2nc(-c3ccccc3)cc(C(F)F)c12 20602762 PJMBCWVHJKVMMW-UHFFFAOYSA-N 383.829 6.046 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cc(-c3cccc(Cl)c3)on2)on1 33269970 LBMYFVDNMHGUIE-QGZVFWFLSA-N 385.851 5.084 0 50 GKAA Oc1cc(-c2cccc(Cl)c2)cc2c1OCCN(CCCC(F)(F)F)C2 67713323 DQEBNGJTPFLILA-UHFFFAOYSA-N 385.813 5.250 0 50 GKAA FC(F)(F)[C@H]1CN(Cc2ccc(-c3cccc(Cl)c3Cl)o2)CCO1 71777151 XIVVBISVIMWUEV-CQSZACIVSA-N 380.193 5.017 0 50 GKAA CCCC[Sn](C=C1CCCCC1)(CCCC)CCCC 169836040 FUIPAINMEZYLIR-UHFFFAOYSA-N 385.224 7.265 0 50 GKAA C/C=C(\C)[C@@H]1C(C)=C[C@]2(C)C[C@H](C)CC[C@H]2[C@@H]1C(=O)C1=C/C(=C/C(C)C)NC1=O 205919810 TXVWNUBEANXHMB-FXVWVMPXSA-N 395.587 5.753 0 50 GKAA COc1ccc(C(=O)c2ncc(C(F)(F)F)cc2-c2ccccc2OC)cc1 263639742 GYFLCTMWGYNIAV-UHFFFAOYSA-N 387.357 5.016 0 50 GKAA FC(F)(F)c1cccc(Oc2cccc(-c3nccn3C3CCOCC3)c2)c1 1857725867 QISYFSMCMXILKK-UHFFFAOYSA-N 388.389 5.713 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c1ccc1cc(C)ccc12 637495 NZKIESWZCKKZJQ-UHFFFAOYSA-N 391.854 5.462 0 50 GKAA CC(C)Cn1c(SCc2ccc(Cl)cc2Cl)nc2ccccc2c1=O 2077447 MVSRPMKPILUEBO-UHFFFAOYSA-N 393.339 5.652 0 50 GKAA Cc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1 2079472 COJGCVNFXAIBEF-UHFFFAOYSA-N 395.458 5.558 0 50 GKAA CCOC(=O)c1cc([C@@H](C)c2ccccc2)sc1NC(=O)c1csc(C)c1 2760399 DMECOTVQGDYIOR-AWEZNQCLSA-N 399.537 5.699 0 50 GKAA O=C(Nc1scc(-c2ccc(-c3ccccc3)cc2)c1C(=O)O)c1ccco1 2840756 GEKNBNVZCPJWNM-UHFFFAOYSA-N 389.432 5.626 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)COc4ccc(C)c(C)c4)ccc3o2)cc1 2998361 FSYRTWINHFRXQQ-UHFFFAOYSA-N 386.451 5.438 0 50 GKAA O=C(CCc1ccccc1)Nc1ccc(NC(=O)c2cccs2)c(Cl)c1 4806911 NCPOQVGYRIUEBC-UHFFFAOYSA-N 384.888 5.225 0 50 GKAA CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)CNCc1ccccc1 6365195 CBLMOOKPRRHEJH-KWXIBIRDSA-N 375.600 6.610 0 50 GKAA CCn1c(SCc2cccc(C)c2)nnc1-c1ccc(Cl)c(Cl)c1 13325470 JZWLPMNQWZECRW-UHFFFAOYSA-N 378.328 5.873 0 50 GKAA Cc1ccccc1Cn1nc(C)c(NC(=O)Nc2ccc(C(C)C)cc2)c1C 13331419 ISRSHVDMSMNSNC-UHFFFAOYSA-N 376.504 5.624 0 50 GKAA CSc1ccccc1C(=O)[C@@H]1CCCN(Cc2nc3ccccc3s2)C1 20452866 ZOLKQYYEBVVPTR-OAHLLOKOSA-N 382.554 5.113 0 50 GKAA CCCc1ccc(-c2ccc(C(=O)Oc3ccc(Br)cc3)cc2)nc1 37868864 ZLGODQZDLHXUAD-UHFFFAOYSA-N 396.284 5.683 0 50 GKAA Cc1cc(C)n(CCc2c(-c3ccccc3)ncn2[C@@H](C)CCCC(C)(C)O)n1 65387346 FQJFVOQREZHDRJ-IBGZPJMESA-N 394.563 5.108 0 50 GKAA CCCCc1cc(=O)oc2cc(C)c3c(c12)O[C@@H](c1ccc(OC)cc1)CC3=O 2084329506 WWSMLIZGNHVMDG-LJQANCHMSA-N 392.451 5.159 0 50 GKAA O=C(Nc1ccccc1Cl)c1ccccc1-c1nc(-c2ccccc2F)no1 1060169 QRKVQZHQFMQYHI-UHFFFAOYSA-N 393.805 5.448 0 50 GKAA C[C@H](c1ccccc1)[C@H](C)CC(=O)Nc1ccc(I)cc1 1142928 GNSQQKWHXYPRFJ-KGLIPLIRSA-N 393.268 5.060 0 50 GKAA Cc1cccc(N2CCN(Cc3ccc(OCc4ccccc4)cc3)CC2)c1C 1226249 AKGVOEWUXFQISV-UHFFFAOYSA-N 386.539 5.205 0 50 GKAA COc1ccc(OCCCC(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1 1778279 PUPKUUPBKCHBPP-UHFFFAOYSA-N 396.512 5.233 0 50 GKAA Cn1c(=O)c(Sc2ccccc2)c(Sc2ccccc2)c2ccccc21 2381296 JVUODXWYGJNKAZ-UHFFFAOYSA-N 375.518 5.841 0 50 GKAA O=C(Oc1ccccc1)c1ccc(-c2ccc(C(=O)Oc3ccccc3)cc2)cc1 2819977 HVSDTPCELAXJRF-UHFFFAOYSA-N 394.426 5.792 0 50 GKAA CCOc1cc(C(=O)Nc2cccc(C)c2C)ccc1OCc1ccccc1 2835801 GLGPYGFIVIFBDR-UHFFFAOYSA-N 375.468 5.533 0 50 GKAA CCn1c(COc2ccccc2)nnc1SCc1cccc2ccccc12 2874667 NXOLACUTKSBAMZ-UHFFFAOYSA-N 375.497 5.323 0 50 GKAA CCCCc1ccc(-n2nc3ccc(NC(=O)c4ccccc4F)cc3n2)cc1 2960476 GJMKIRAIXRWENT-UHFFFAOYSA-N 388.446 5.155 0 50 GKAA CCOC(=O)c1cc(CC)sc1NC(=O)c1cc2c(s1)CC[C@H](CC)C2 6489857 UCIQSUCBUBTEGB-LBPRGKRZSA-N 391.558 5.316 0 50 GKAA COC(=O)c1c(NC(=S)N2CCCC[C@H]2C)sc(C)c1-c1ccccc1 6824919 SGWYZSMFMRUAAR-CYBMUJFWSA-N 388.558 5.081 0 50 GKAA Cc1cc2c(=O)n(CCC(c3ccccc3)c3ccccc3)c(=S)[nH]c2s1 17080271 UJRHSGBYLICEOF-UHFFFAOYSA-N 392.549 5.651 0 50 GKAA FC(F)(F)c1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccccc3)=NN12 20605915 RFIAALLMCAOKHI-IRLDBZIGSA-N 394.396 5.948 0 50 GKAA Fc1ccc(C2=NN3[C@H](c4cccc(F)c4)Oc4ccc(Cl)cc4[C@H]3C2)cc1 100739714 GSZYCJOQZHGZME-IRLDBZIGSA-N 396.824 5.861 0 50 GKAA O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@H]1C[C@@H]1c1cccc(F)c1 1775977188 RYIWTRHGTREURK-RTWAWAEBSA-N 399.425 5.285 0 50 GKAA Cc1cc2nc(-c3cc(NC(=O)c4ccccc4)ccc3Cl)oc2cc1C 989712 OKKJAWQXAKUZMX-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA CC(C)c1ccc(NC(=O)CSCc2ccc(Br)cc2)cc1 1063419 BRHQNZPLRCHUQR-UHFFFAOYSA-N 378.335 5.444 0 50 GKAA Cc1ccc2oc(-c3ccc(NC(=O)c4cc5ccccc5o4)cc3O)nc2c1 1100059 VXWMHBGPXYJVIA-UHFFFAOYSA-N 384.391 5.507 0 50 GKAA CCCC(=O)Nc1ccccc1NC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1 1124289 BGETWHRMTMTLEC-INIZCTEOSA-N 382.504 5.129 0 50 GKAA Cc1ccc(Cl)cc1NC1=C2CCCC=C2N(c2cc(Cl)ccc2C)C1=O 1422859 SKOYLKCIYDMJNB-UHFFFAOYSA-N 399.321 6.391 0 50 GKAA O=C(COC(=O)c1ccccc1C(F)(F)F)c1ccc(-c2ccccc2)cc1 2967193 MXQWJVFMKWQEPV-UHFFFAOYSA-N 384.353 5.412 0 50 GKAA O=P(Nc1cccc(Cl)c1Cl)(Oc1ccccc1)Oc1ccccc1 2986745 PFTLKSKQDDAINX-UHFFFAOYSA-N 394.194 6.671 0 50 GKAA C[C@@H](Oc1ccccc1)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1 5013453 NERXFSQKQQLWHR-SNVBAGLBSA-N 394.283 5.237 0 50 GKAA Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CN1CCC(F)(F)CC1 72447732 IPLZIZXYVNKJMP-UHFFFAOYSA-N 384.426 5.673 0 50 GKAA Brc1cccc2c1C1(c3ccccc3-c3ccccc31)c1ccccc1-2 142452674 ZTISECWDPWDTAH-UHFFFAOYSA-N 395.299 6.793 0 50 GKAA Cc1csc(Nc2nccc(-c3cnc(-c4ccc(Cl)cc4)s3)n2)n1 221596194 PMKVLJABWXMDMY-UHFFFAOYSA-N 385.905 5.429 0 50 GKAA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253497749 DNVPQKQSNYMLRS-IQIUSUMBSA-N 396.659 7.331 0 50 GKAA biogenic,in-vitro CC(C)(C)C1CCC2(CC1)Nc1ccccc1-c1nc(-c3cccs3)nn12 408525759 BKNDERNPZQZHDD-UHFFFAOYSA-N 378.545 5.988 0 50 GKAA CC(C)[C@H](NC[C@H](O)CO[C@@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1 1875343912 YECLEOKSKADBIN-JHVJFLLYSA-N 396.358 5.419 0 50 GKAA Cc1cc(C)cc([C@@H]2C[C@H]2C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2050024904 HGNCPCCDVWOYRP-LEWJYISDSA-N 398.531 6.322 0 50 GKAA CCOc1ccc(-c2c(C)sc(NC(=O)c3ccccc3)c2C(=O)OC)cc1 937354 SAOQNEFWNPYVCJ-UHFFFAOYSA-N 395.480 5.161 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc3oc(-c4ccccc4C)nc3c2)cc1 1156694 WXUGRXJJFDKOMX-UHFFFAOYSA-N 386.451 5.383 0 50 GKAA COc1ccc(COc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)cc1 1183839 XTCROICSHAWLDS-UHFFFAOYSA-N 388.419 5.056 0 50 GKAA biogenic O=C(Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1)C(Cl)(Cl)Cl 1185953 JPJVOSMKNKYRDZ-UHFFFAOYSA-N 390.053 5.457 0 50 GKAA CC(C)Cc1ccc2c(N)c(C(=O)c3ccc(Br)cc3)sc2n1 1192419 BGWODCWMGZTUPT-UHFFFAOYSA-N 389.318 5.071 0 50 GKAA Cc1ccccc1-c1cc(C(=O)N2CCC[C@@H](C)C2)c2cccc(Cl)c2n1 1459710 QDEUDBCDQJCGEE-OAHLLOKOSA-N 378.903 5.736 0 50 GKAA COc1ccccc1-c1cc(C(=O)Nc2cccnc2Cl)c2ccccc2n1 2760214 OSAMVWFIOKMSME-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccccc1F)O2 6048373 PEJJIBRLRZSBPT-VWNXMTODSA-N 388.442 5.467 0 50 GKAA O=C(Nc1cccc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c1)[C@H]1C[C@@H]1c1ccccc1 6340785 XRLPIGVOYUNFSX-YCAMKHIRSA-N 396.490 5.171 0 50 GKAA CCCCc1ccc(-c2csc3c2C(=O)N[C@H](c2cn(CC)nc2C)N3)cc1 6890865 ZIQHGYTYVPNIFJ-FQEVSTJZSA-N 394.544 5.137 0 50 GKAA Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CN(C)[C@@H](C)c1cccs1 12304251 FOBYHRYTAYOFII-LBPRGKRZSA-N 380.435 5.923 0 50 GKAA CCOC(=O)c1ccc(NC(=O)N2CCCCC[C@@H]2c2ccc(C)s2)cc1 15867047 IKHUQFZYLSQTCO-GOSISDBHSA-N 386.517 5.382 0 50 GKAA O=C(Nc1cnccn1)c1cc(-c2ccc(Cl)cc2)nc2c(Cl)cccc12 17080754 JNKMNPFLFDMBHI-UHFFFAOYSA-N 395.249 5.251 0 50 GKAA Cc1ccc(NC(=O)c2ccc([C@H]3CCCN3C(=O)c3ccoc3C)s2)cc1 20256417 UZHYCUBTVVVKEN-GOSISDBHSA-N 394.496 5.188 0 50 GKAA Clc1cc(Cl)c(I)c(Br)c1Cl 65356625 LRBZRQDUZQLBJK-UHFFFAOYSA-N 386.241 5.014 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@@H]5CCCCO5)CC[C@@]43C)[C@H]1CC[C@H]2CO 257358812 WPTDETXWCXSTFC-PMZOHARJSA-N 388.592 5.470 0 50 GKAA O=C(NC1CCC(c2ccccc2)CC1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866315 HESPWBDDBWUYTR-LWTZCFAVSA-N 382.935 5.612 0 50 GKAA Cc1ccc(C(=O)Nc2ccc3oc(-c4cccc(F)c4)nc3c2)c(Cl)c1 1155064 BIPCSZRWRDMEJM-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA CCCc1sc(NC(=O)c2ccc(OC)cc2)nc1-c1ccc(OCC)cc1 1184146 AIQUMFMPTAYLAW-UHFFFAOYSA-N 396.512 5.422 0 50 GKAA Cc1c(NC(=O)c2cccc(Cl)c2Cl)cccc1-c1nc2ncccc2o1 1208217 DDTONHRNIFSKSU-UHFFFAOYSA-N 398.249 5.757 0 50 GKAA CCn1c(SCc2ccc(Cl)cc2Cl)nc2sc(C)c(C)c2c1=O 2396808 XAOGRQHAGXALSZ-UHFFFAOYSA-N 399.368 5.694 0 50 GKAA CSc1ccc(Cl)c(C(=O)NCCOc2cc(C(C)C)ccc2C)c1 2943265 CQIIGBMHAQTTIL-UHFFFAOYSA-N 377.937 5.303 0 50 GKAA Cc1cc(O[C@H](C)C(=O)Nc2nnc(C3CCCCC3)s2)cc(C)c1Cl 3016826 VORMKGAIZFKJBB-CYBMUJFWSA-N 393.940 5.262 0 50 GKAA Cc1ccc(-c2nnc(OCc3nc4ccccc4n3C)c3ccccc23)cc1 4550762 NKUSJCRAWUTATK-UHFFFAOYSA-N 380.451 5.071 0 50 GKAA CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccccc1 4935193 HMIPOAIIYUYUKO-UHFFFAOYSA-N 382.891 5.003 0 50 GKAA Clc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2c2ccc(Cl)cc2)cc1 5379342 BDSMXLUZOSFQEI-JTHBVZDNSA-N 393.317 6.521 0 50 GKAA biogenic Cc1ccc(-c2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)o1 12457542 OIGXFVNUKQBADS-QGZVFWFLSA-N 379.485 5.498 0 50 GKAA Cc1ccccc1NC(=O)N[C@H](C)c1cnn(-c2cccc3ccccc23)c1C 15069207 PNQQDKKTYVATPV-QGZVFWFLSA-N 384.483 5.525 0 50 GKAA CC[C@H](C)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)cc1 17080880 DPBOHQSQHAQXQG-KRWDZBQOSA-N 395.506 6.371 0 50 GKAA COc1cccc(-c2cc(C(F)F)c3c(C)nn(Cc4ccc(C)cc4)c3n2)c1 20615173 UALFXWPCQFKWJI-UHFFFAOYSA-N 393.437 5.710 0 50 GKAA O=C(Nc1cccc(-c2cc3ccccc3[nH]2)c1)[C@@H]1CCCN1Cc1ccco1 95508641 SRGWJHRNNDDOMU-QHCPKHFHSA-N 385.467 5.031 0 50 GKAA CCOc1ccc2c(c1)[C@@H]1CC(c3ccccc3)=NN1[C@@H](c1cccs1)O2 216147109 JAKARRLCNQEAFL-SIKLNZKXSA-N 376.481 5.389 0 50 GKAA Cc1ccc(C(=O)N2N[C@H](c3ccccc3)[C@H]3[C@@H]2[C@@H](C(C)C)CC[C@H]3C)cc1 248164261 QOEWZNWAJNTLTO-MWFZDGHISA-N 376.544 5.384 0 50 GKAA O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCC(Cc2ccccc2)CC1 1875302469 RRMAMBVRWAEEJW-UHFFFAOYSA-N 399.943 5.137 0 50 GKAA Cc1ccc(SC2(CNC(=O)[C@H]3Cc4c(F)cc(C)cc4N3)CCCC2)cc1 2325863394 IBOYUTYDFMJZFN-OAQYLSRUSA-N 398.547 5.000 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)N(Cc1ccccc1)Cc1ccccc1 640534 GFTWLOULAOIFTD-UHFFFAOYSA-N 385.294 6.228 0 50 GKAA CC(=O)N(CC[C@@]1(Cc2ccccc2)CCOC(C)(C)C1)Cc1ccccc1 797632 UVMSLDKUWXADKG-VWLOTQADSA-N 379.544 5.243 0 50 GKAA COC(=O)Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1770988 DNVZRFNWXPZNBU-UHFFFAOYSA-N 398.720 5.277 0 50 GKAA Cc1cc(OC(=O)Nc2cccc(Cl)c2Cl)cc(C)c1Br 2167878 JDIAUJSHSFWONF-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4cccc5ccccc45)c3)nc2c1 2498264 MXHOEIBPZJYNBK-UHFFFAOYSA-N 392.458 6.517 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)c3ccccc3n2)cc1 2737206 UCXLDBREHQUMSC-UHFFFAOYSA-N 386.882 6.370 0 50 GKAA Clc1cccc(Cl)c1OCCOCCOc1cccc2cccnc12 2984795 BNVFALSHXCICHG-UHFFFAOYSA-N 378.255 5.016 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCCCC2)cc1 4854036 NVMORCVZGBHUMB-IBGZPJMESA-N 387.310 6.197 0 50 GKAA COc1ccc(I)cc1/C=C/c1ccc2ccccc2n1 5065753 OFROLFNLCHGLBM-JXMROGBWSA-N 387.220 5.018 0 50 GKAA COc1cc(OC)cc(C(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)c1 5106524 VOCCLYANKDWSMJ-UHFFFAOYSA-N 383.831 5.402 0 50 GKAA O=C(O)CCCCCCCCNC(=O)OCC1c2ccccc2-c2ccccc21 77868361 LWISAKTUHDLUTN-UHFFFAOYSA-N 395.499 5.340 0 50 GKAA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)n1 147168947 PMKCDJNYYDXMLP-SXEPHAAPSA-N 382.592 5.690 0 50 GKAA CCOC(=O)Nc1sc(NC(=O)c2ccccc2F)nc1-c1ccc(C)cc1 170623750 UQKGYMXNVPTUET-UHFFFAOYSA-N 399.447 5.078 0 50 GKAA CC(=O)c1ccc(-n2c(C)cn(Cc3ccc(C4CCCCC4)cc3)c2=O)cc1 2325863293 CTTOKPGVFGBTAX-UHFFFAOYSA-N 388.511 5.246 0 50 GKAA CCOc1ccccc1Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1 633703 GRVNERQFWCADGX-UHFFFAOYSA-N 394.452 5.067 0 50 GKAA COc1cc(Cl)ccc1NC(=O)Oc1cc(C)c(C)cc1Br 640843 RHAUSUILSPLUGQ-UHFFFAOYSA-N 384.657 5.339 0 50 GKAA COc1cc(-c2nnc3ccc4ccccc4n23)ccc1OCc1ccccc1 858530 CLINBAWCGVARPV-UHFFFAOYSA-N 381.435 5.137 0 50 GKAA CCCc1sc(N(C(=O)CC)c2ccccc2F)nc1-c1ccc(OC)cc1 1148952 SSLYDRZDWTWQPG-UHFFFAOYSA-N 398.503 5.985 0 50 GKAA CCCN(CCC)C(=O)c1c(NC(=O)c2ccco2)sc2c1CCCCC2 1188287 KVFDGSZALFVGBY-UHFFFAOYSA-N 388.533 5.125 0 50 GKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1ccc(-c2ccccc2)cc1 2982335 KWOAZNDJKISRJK-UHFFFAOYSA-N 391.430 5.809 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c(Cl)c1 2986182 APBHSRQSQVSSPP-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA Cc1cc(Br)cc(C)c1NC(=O)c1ccc(-c2ccccc2)cc1 2999547 QBGCVNBRVAHHNW-UHFFFAOYSA-N 380.285 5.985 0 50 GKAA COc1cccc2c1O[C@@H](c1ccc(Cl)cc1)N1N=C(c3ccccc3)C[C@H]21 4281947 OXUTWAQDJGPUBG-OFNKIYASSA-N 390.870 5.591 0 50 GKAA O=C(Nc1ccccc1)/C(Cl)=C(Cl)\C(Cl)=C(/Cl)Br 4827871 OZKDIWHLPXMWTN-FKJILZIQSA-N 389.891 5.356 0 50 GKAA Fc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=NN1c1ccccc1Cl 4948399 RGLGHPJXDRAWHM-OAQYLSRUSA-N 385.269 6.488 0 50 GKAA CCC(CC)(C(=O)Nc1cccc(Cl)c1)C(=O)Nc1cccc(Cl)c1 6202961 VLCGHVGEJCZCKN-UHFFFAOYSA-N 379.287 5.377 0 50 GKAA CC(=O)c1cccc(OCCCOc2ccc(OCc3ccccc3)cc2)c1 8730024 DZBMFXXUQRGTRP-UHFFFAOYSA-N 376.452 5.316 0 50 GKAA COc1cccc([C@@H](C)N(C)Cc2nc(-c3ccc(OC)c(C)c3)oc2C)c1 11816628 SWSFJVLJSPXUAU-MRXNPFEDSA-N 380.488 5.169 0 50 GKAA COc1cccc([C@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc(C)n2)c1 13595312 NFTWXSCLAVACGT-VWLOTQADSA-N 383.495 5.028 0 50 GKAA Cc1ccccc1CNc1nc(C)c(-c2ccn(Cc3ccsc3)n2)s1 14952007 UCEKXTRVMDHHKY-UHFFFAOYSA-N 380.542 5.345 0 50 GKAA CO[C@H](CNCc1c[nH]nc1-c1ccc(-c2ccccc2)cc1)c1cccs1 20910657 PLMNYDHJBQDLCJ-OAQYLSRUSA-N 389.524 5.283 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1ccc(C)cn1 169745195 MVOHAZAWWAXIDR-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA CCn1ncc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)c1C 1857525032 WNRWZRXSDMQPIJ-NGMAHUGNSA-N 396.619 5.998 0 50 GKAA CC(=O)N1c2ccccc2C(COc2cc3ccccc3cc2C=O)=CC1(C)C 1857526066 GJYZWFYSCAVMTG-UHFFFAOYSA-N 385.463 5.260 0 50 GKAA O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1C(=O)N1CCC12CCCC2 1875343583 NYSIILIQUALKDB-UHFFFAOYSA-N 388.294 5.383 0 50 GKAA Cc1ccc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1F 660285 HVRQMVWEZSKGLR-UHFFFAOYSA-N 383.473 5.307 0 50 GKAA C[C@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1ccccc1 1063756 OBNKLXCMXWYASJ-LBPRGKRZSA-N 393.792 6.110 0 50 GKAA CC1(C)C[C@](C)(c2ccc(Cl)cc2)c2ccccc2N1C(=O)c1cccnc1 1103177 OSXJHWIDXWTBRD-XMMPIXPASA-N 390.914 5.870 0 50 GKAA CCC(=O)NC(=S)Nc1ccc(-c2nc3cc([C@H](C)CC)ccc3o2)cc1 1124390 VKCWESPNMITUFH-CYBMUJFWSA-N 381.501 5.231 0 50 GKAA COc1ccc(OCc2nc3ccccc3n2Cc2cccc3ccccc23)cc1 1179760 DYOYQKDTFLJFIL-UHFFFAOYSA-N 394.474 5.825 0 50 GKAA Cc1cc(C)cc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 1187659 DRGPOPFCWVVLHJ-UHFFFAOYSA-N 375.255 5.826 0 50 GKAA Cc1cc(OCC(=O)Nc2cc(Cl)cc(Cl)c2)ccc1Br 1216190 MUCACTACXRBAKX-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CCCCC3)c1 2186030 TWMHGQMSXAYPIR-UHFFFAOYSA-N 396.556 5.204 0 50 GKAA Cc1ccccc1Cn1cc(NC(=O)[C@@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)cn1 2763595 ZEPXTBQRNBEYFR-DHIUTWEWSA-N 387.527 5.280 0 50 GKAA O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1cccc(Cl)c1Cl 2982674 GPDAVTSCWAHISC-UHFFFAOYSA-N 384.222 5.449 0 50 GKAA COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1O[C@H](C)c1ccccc1 2984204 JBYZVOQTCWNNEH-VKZJTJHYSA-N 399.446 5.180 0 50 GKAA CC[C@@H](C(=O)Nc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cc1)c1ccccc1 4828812 LIVKCDWBRFGWSX-JOCHJYFZSA-N 397.478 5.844 0 50 GKAA COc1ccccc1-c1cc(C(F)F)c2c(C3CC3)nn(-c3ccccc3)c2n1 20615417 VCEKRIYJIDUMCE-UHFFFAOYSA-N 391.421 5.911 0 50 GKAA COc1cc2c(-c3ccccc3)c(C)oc2cc1CN(C)CCc1ccccn1 22077712 MMBDZXYVSOKBKG-UHFFFAOYSA-N 386.495 5.486 0 50 GKAA CC1(C)CN(C(=O)c2ccc(COc3ccc(F)cc3)o2)CC[C@@H]1C(F)(F)F 170611550 BZNYLGDYIDCGQN-KRWDZBQOSA-N 399.384 5.048 0 50 GKAA C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 253614923 JVKYZPBMZPJNAJ-QICRCJNVSA-N 397.647 5.655 0 50 GKAA COc1ccc(NC(=O)[C@@H](C)N[C@@H](C)c2ccc3ccccc3c2)cc1Cl 2325720498 STYOSQBCPCPRFB-LSDHHAIUSA-N 382.891 5.180 0 50 GKAA Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccccc4Cl)c3)nc2c1 753243 WBRJSCSPKWLZSN-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C1N(Nc2ccccc2)[C@@H](c2ccc(Br)cc2)C12CCCCC2 1114521 PLRUFJPPMTZOML-SFHVURJKSA-N 385.305 5.310 0 50 GKAA Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C 1201081 PKZZFCHAEUDFRB-UHFFFAOYSA-N 388.492 5.598 0 50 GKAA Cc1ccc(N[P@](C)(=O)O[C@H](c2ccc(Cl)cc2)C(F)(F)F)cc1C 1231931 NKZGWURQRRSGOV-PUAOIOHZSA-N 391.757 6.512 0 50 GKAA Cc1ccc(Cc2ccc(CCc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1 1670095 XQTBAZPCJMCIHJ-UHFFFAOYSA-N 390.570 7.270 0 50 GKAA c1ccc(C2=C(CN3CCCCC3)[C@H](c3ccccc3)c3ccccc3O2)cc1 2478676 GWYDJCJGEAPHBM-AREMUKBSSA-N 381.519 6.108 0 50 GKAA O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccc(Br)o1 2861854 JDQYCVDWNOVBFL-UHFFFAOYSA-N 399.269 5.571 0 50 GKAA Cc1cc(Br)cc(C)c1NC(=O)CSc1ccc(Cl)cc1 2998052 CILJNBZYWOQOFQ-UHFFFAOYSA-N 384.726 5.450 0 50 GKAA O=c1[nH]c(-c2ccc(-c3cccc(Cl)c3)o2)nc2sc3c(c12)CCCC3 4663893 QKIUJNLZKAKRIH-UHFFFAOYSA-N 382.872 5.444 0 50 GKAA COC(=O)CCc1ccc(CCCCCCc2ccc(CCC(=O)O)cc2)cc1 4788027 SKJFSUOYFQNHID-UHFFFAOYSA-N 396.527 5.155 0 50 GKAA COc1ccc(-c2cc(-c3ccc(C)cc3)nc(N3CCCCC3)n2)cc1OC 5008536 VDUXGAYBQKEWJF-UHFFFAOYSA-N 389.499 5.127 0 50 GKAA CC[C@@H]1CCc2sc(C(=O)NCc3csc(-c4ccccc4)n3)cc2C1 6489362 ZUIVSWFTHQFILE-CQSZACIVSA-N 382.554 5.317 0 50 GKAA CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC[C@@H](O)CF 205685944 IXPSZMYVPAPSRW-HUDVFFLJSA-N 379.560 5.579 0 50 GKAA in-vitro COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C/C(=C\c1ccc(F)cc1)[C@@H]2O 247974094 VTBAPUUHNSNVFF-UTSZRGJHSA-N 392.514 5.745 0 50 GKAA O=S(=O)(Cc1csc(-c2c(Cl)cccc2Cl)n1)c1ccccc1 328591253 LCAYKDKNSJGIPK-UHFFFAOYSA-N 384.309 5.091 0 50 GKAA Cc1cc(-c2cc(C(=O)Nc3nc4c(s3)CCCC4)no2)ccc1OC(C)C 1857799512 HRDWDBFKTOWTSY-UHFFFAOYSA-N 397.500 5.025 0 50 GKAA COC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)c1ccc(C)o1 657157 VNEWMRMHNCISSL-UHFFFAOYSA-N 375.833 5.009 0 50 GKAA COc1cc(NC(=O)C(c2ccccc2)c2ccccc2)c(OC)cc1Cl 755616 YPSZUBFVJMZYSS-UHFFFAOYSA-N 381.859 5.128 0 50 GKAA CC(C)(C)c1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 1150700 LEHGZSQDNONGHV-MRXNPFEDSA-N 383.542 5.308 0 50 GKAA COc1ccc(-c2nnc(NC(=O)Nc3ccc(C(C)(C)C)cc3)s2)cc1 1179347 FAIOYHHZITWYGT-UHFFFAOYSA-N 382.489 5.155 0 50 GKAA COc1ccc(Cl)cc1C(=O)Nc1cccc(-c2nc3cc(C)ccc3o2)c1 1212908 SGNWGXBXDPCOON-UHFFFAOYSA-N 392.842 5.718 0 50 GKAA CC(C)Oc1ccc([C@H](CCNCc2ccc(O)cc2)c2ccccc2)cc1 1774425 GZMRVEFNKBOYQH-RUZDIDTESA-N 375.512 5.491 0 50 GKAA biogenic CCOc1ccc2c(c1)-c1c(sn(-c3ccc(CC)cc3)c1=S)C(C)(C)N2 2069162 HNDGIFLHDFJXHJ-UHFFFAOYSA-N 396.581 6.557 0 50 GKAA CCSc1nc2c(c(=O)n1C1CCCC1)C1(CCCC1)Cc1ccccc1-2 2095494 ZDBFANQONCZNPE-UHFFFAOYSA-N 380.557 5.505 0 50 GKAA biogenic Cc1ccc2c(Cl)c(C(=O)Nc3ccccc3Oc3ccccc3)sc2c1 2764829 PQGSUQKGWIFARL-UHFFFAOYSA-N 393.895 6.908 0 50 GKAA O=C(Nc1ccc(Cl)cc1Cl)c1ccc(NC(=O)c2cccs2)cc1 2970732 ZJRDHGASDVUXLK-UHFFFAOYSA-N 391.279 5.560 0 50 GKAA S=C(c1cn(CCCOc2ccccc2Cl)c2ccccc12)N1CCCC1 2994064 SWIKWUNCFCZIBR-UHFFFAOYSA-N 398.959 5.535 0 50 GKAA O=C(Oc1cccc2cccnc12)c1cn(CCCCCF)c2ccccc12 95705077 MBOCMBFDYVSGLJ-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro O=C(Nc1ccccc1-c1nc(-c2ccccc2)no1)[C@H]1C[C@H]1c1cccc(F)c1 1775975310 AACTXVIKHIACFS-PMACEKPBSA-N 399.425 5.285 0 50 GKAA COC(=O)c1c(NC(=O)c2ccc(Cl)cc2Cl)sc2c1CC[C@H](C)C2 636807 NHYIRPCCIPUIOG-VIFPVBQESA-N 398.311 5.219 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1ccccc1C(=O)Nc1cccc(Cl)c1 752205 XNRMLYWEKMWUBG-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA Cc1ccccc1C(=O)N[C@@H](c1ccccc1)c1ccc(Br)cc1 1110344 APVXINFBIYKQRL-FQEVSTJZSA-N 380.285 5.277 0 50 GKAA COc1ccc2nc(CCCCc3nc4ccc(OC)cc4s3)sc2c1 2106331 DLUKFRIPKCXAFI-UHFFFAOYSA-N 384.526 5.489 0 50 GKAA CCOC(=O)c1c(C)n(CC)c2ccc(OC(=O)c3ccccc3Cl)cc12 2280569 NTGYRPXURBOEJT-UHFFFAOYSA-N 385.847 5.019 0 50 GKAA CCn1c2ccccc2c2cc(CN3CCC(Cc4ccccc4)CC3)ccc21 2485450 YOCTUDLMVHXKMH-UHFFFAOYSA-N 382.551 6.269 0 50 GKAA Cc1nn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc2c1Cl 2787639 BDBGYPJLQQDVMH-UHFFFAOYSA-N 390.590 5.139 0 50 GKAA O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cccc2ccccc12 2980347 USNHVEPXLUYQLU-UHFFFAOYSA-N 380.472 6.369 0 50 GKAA O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl 6511434 MJBVDYZCHAORCX-UHFFFAOYSA-N 394.110 5.427 0 50 GKAA O=C(COc1ccccc1Cl)Nc1ccc2oc(-c3ccccc3F)nc2c1 8586618 FMNYRQHVNJEZCL-UHFFFAOYSA-N 396.805 5.305 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN(C4CCSCC4)C3)c2)c1 11998207 QISOLBAFENQBQU-OAQYLSRUSA-N 394.584 5.208 0 50 GKAA Cc1ccccc1Cn1ccc(NC(=S)Nc2ccc(Cl)cc2Cl)n1 13330457 PBOBAKFRYMDCNO-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1sccc1C)C2 14961102 GNIMIYRWWGDVBF-UHFFFAOYSA-N 379.525 5.435 0 50 GKAA COc1cccc(NC(=O)c2cc(-c3cccnc3)nc3c(Cl)cccc23)c1 17441148 LYKLHMXUKPRJOA-UHFFFAOYSA-N 389.842 5.211 0 50 GKAA aggregator CCCC[Sn](CCCC)(CCCC)c1ccnc(C)c1 169822292 HKKVMSAVVHWLHJ-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA 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](C)[C@]2(C)C(C)=O)C1 253502121 CYQDBDOFCYSROZ-DAMOXLJOSA-N 386.576 5.722 0 50 GKAA COc1cc(OC)c(NC(=O)c2csc(C)c2-c2ccccc2)cc1Cl 1053477 BEVAXHZLCCAALS-UHFFFAOYSA-N 387.888 5.646 0 50 GKAA O=C1O[C@H](c2ccc(Br)cc2)C2(CCCC2)C(=O)C12CCCCC2 1440401 UZIUVMKALGBYFK-MRXNPFEDSA-N 391.305 5.127 0 50 GKAA O[C@@H](c1ccccc1)c1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1 1926829 YBZKKZHQNTYVIG-FQEVSTJZSA-N 383.278 5.473 0 50 GKAA COc1c(Cl)cc(C(=O)Nc2ccc(Br)cc2)cc1Cl 2979090 CGNHYXLMQZYDOM-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA O=C(Nc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1)c1ccc(F)cc1 4450954 CJGFNCYZXKQHNL-UHFFFAOYSA-N 392.474 5.233 0 50 GKAA Cc1ccc(C(C)C)c(OCCSc2nc(-c3ccccc3)cc(=O)[nH]2)c1 6459205 NTSAXQKOBYLNHU-UHFFFAOYSA-N 380.513 5.040 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ncccc3o2)c1 17440704 ALUCHPXHTQGWSD-UHFFFAOYSA-N 395.871 5.274 0 50 GKAA COc1ccccc1Oc1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cn1 96512463 PLSCRYZMMLFXSX-UHFFFAOYSA-N 378.472 5.037 0 50 GKAA Fc1cc([C@H]2OCC[C@@H]2c2nc(-c3cccc(Cl)c3)no2)ccc1Cl 225564874 SLTKSDVPVCMXQS-XJKSGUPXSA-N 379.218 5.428 0 50 GKAA Cc1ccccc1-c1nc(COC(=O)[C@H]2CCC[C@H]2Cc2ccccc2)c(C)o1 1875343405 HQPAVKGCPKULFQ-UNMCSNQZSA-N 389.495 5.661 0 50 GKAA O=C(O)c1nc(/C=C/c2cccc(C3CCCC3)c2)sc1-c1ccccc1 1875343941 YZBTZAQGFRYHAA-BUHFOSPRSA-N 375.493 6.336 0 50 GKAA O=C(Nc1c(-c2ccccc2)nc2ccc(Cl)cn12)c1ccc(Cl)cc1 631757 ZVMAYTAIHNYADX-UHFFFAOYSA-N 382.250 5.560 0 50 GKAA O=C(/C=C/c1ccc(F)cc1)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 2743343 TZTPLTHJTCOGIR-FPYGCLRLSA-N 393.270 5.908 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Oc1ccc2ccccc2c1 2779356 PQZAGASUPXGFIK-UHFFFAOYSA-N 375.251 5.911 0 50 GKAA Cc1nc2sc3c(c2c(-c2ccccc2)c1C(=O)Nc1ccccc1)CCCC3 3150523 IJRVQAIBUCPMGB-UHFFFAOYSA-N 398.531 6.403 0 50 GKAA Fc1ccc(N2N=C(c3cccs3)C[C@H]2c2ccccc2C(F)(F)F)cc1 4611230 LRMPTJHYLADJJL-SFHVURJKSA-N 390.405 6.262 0 50 GKAA CCCCOc1cc(Br)c(CNCc2ccccc2)cc1OCC 4820718 FXSZVWKTGYWMIH-UHFFFAOYSA-N 392.337 5.317 0 50 GKAA CCCOc1cccc(-c2cc(-c3n[nH]c(=S)n3CC)c3ccccc3n2)c1 6204736 CNWLSQHCOWUMBV-UHFFFAOYSA-N 390.512 5.632 0 50 GKAA Cc1nn(C)cc1CN1CC[C@H](c2ccc(F)cc2F)Sc2ccccc21 12166283 AHHWMLIEDOJXHE-HXUWFJFHSA-N 385.483 5.250 0 50 GKAA O=C(Nc1cccc(-c2cccc(Cl)c2)c1)C1CCN(Cc2ccoc2)CC1 12710812 MDEYQNQARYTISJ-UHFFFAOYSA-N 394.902 5.451 0 50 GKAA Cc1ccc(OC(=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1C 22340360 ODTORLACHZOFIC-UHFFFAOYSA-N 392.498 6.243 0 50 GKAA CC(C)C[C@@H](CNCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)C(=O)O 263507237 WEUQOMLMRQWCFF-INIZCTEOSA-N 395.421 5.334 0 50 GKAA COCC[C@H]1CCCN(C(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)C1 426548537 PKDVMBOOVGJJHL-OAHLLOKOSA-N 375.871 5.035 0 50 GKAA Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1 584646161 PKOROKYRNIDSPX-UHFFFAOYSA-N 392.462 5.344 0 50 GKAA in-vitro CCc1nc2sc(C(=O)Nc3cccc(C(F)(F)F)c3)c(N)c2cc1C 1093404 LUYIMCKIUHBELY-UHFFFAOYSA-N 379.407 5.020 0 50 GKAA Cn1c(SCc2ccc(Br)cc2)nnc1-c1ccc(Cl)cc1 1119579 BLZMLWBGLXZHSB-UHFFFAOYSA-N 394.725 5.190 0 50 GKAA O=C1N(c2ccc(Cl)c(Cl)c2)[C@H](c2ccccc2Cl)N2CCCN12 1161726 MPUHEVSXHXCJDI-MRXNPFEDSA-N 382.678 5.208 0 50 GKAA Cc1cc(C)c(NC(=O)[C@@H]2CCCCN2C2C3CC4CC(C3)CC2C4)c(C)c1 1227815 DAZNHXYKNYGEKB-OAQUMOLUSA-N 380.576 5.230 0 50 GKAA O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(F)(F)F)ccc1Cl 2165504 ALGZBKPIWXPUKD-UHFFFAOYSA-N 382.691 6.022 0 50 GKAA C[C@H]1C[C@@H](N(C(=O)c2ccc(Cl)cc2)c2ccccc2)c2ccccc2N1 2345554 YUIKJRARMVTDTA-KSFYIVLOSA-N 376.887 5.932 0 50 GKAA CCc1ccc(OCc2ccc(-c3nc4c5ccccc5ncn4n3)cc2)cc1 2806558 SNQGZHRVZCTADF-UHFFFAOYSA-N 380.451 5.086 0 50 GKAA CC(=O)c1ccc(OCc2ccc(C(=O)Oc3ccc(Cl)cc3)cc2)cc1 2868571 DVGZIIPRSIOPPQ-UHFFFAOYSA-N 380.827 5.341 0 50 GKAA Cc1ccc(-c2ccc3cc(Br)cc(Br)c3n2)cc1 4051010 UDFDTFOOTNLCMF-UHFFFAOYSA-N 377.079 5.735 0 50 GKAA CCC1(CC)O[C@H]2c3cc(Cl)cc(Cl)c3O[C@@H](C)N2c2ccccc21 6659348 VSEHTMHFOZBZBG-BUXKBTBVSA-N 378.299 6.283 0 50 GKAA Fc1cccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)c1 25781759 GRBWMFCMLAPCGS-IFMALSPDSA-N 378.834 5.721 0 50 GKAA COc1cc(Cl)ccc1NC(=O)Oc1cc(C)c(Br)c(C)c1 640841 AIDJMCYSBGNXLI-UHFFFAOYSA-N 384.657 5.339 0 50 GKAA COc1ccc(Oc2coc3cc(OCCc4ccccc4)ccc3c2=O)cc1 706957 LMHVDFZCLNSEIQ-UHFFFAOYSA-N 388.419 5.215 0 50 GKAA biogenic Cn1cc(C2=CC(c3ccccc3)=NN=C(c3ccccc3)C2)c2ccccc21 847467 NBEKGHALAUUDTC-UHFFFAOYSA-N 375.475 5.859 0 50 GKAA CCC(=O)N(c1ccc(Cl)cc1)c1nc(-c2ccc(C)cc2)c(CC)s1 1127728 FOBHKNNHULEYQB-UHFFFAOYSA-N 384.932 6.409 0 50 GKAA CCC(=O)N(CC[C@@H](c1ccco1)c1ccccc1OC)Cc1ccccc1 1133390 YRNZRXCWBOAHNB-OAQYLSRUSA-N 377.484 5.249 0 50 GKAA biogenic COc1cc(C=O)ccc1OCCCCOc1cccc(Oc2ccccc2)c1 2991013 SRZOYFRGJDZLSU-UHFFFAOYSA-N 392.451 5.538 0 50 GKAA COc1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3C(F)(F)F)C2)cc1 4031153 QUWMLQRKJPYULP-QFIPXVFZSA-N 396.412 6.070 0 50 GKAA O=C(CCSc1nnc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1 4735843 DYJMIHKAUCYPRX-UHFFFAOYSA-N 394.283 5.164 0 50 GKAA COc1ccc(CN2CCOc3c(O)cc(-c4cccc(Cl)c4)cc3C2)cc1 11998485 NZIPGZMVKIUSAN-UHFFFAOYSA-N 395.886 5.116 0 50 GKAA O=C(CCC1CCN([C@@H]2CCc3ccccc3C2)CC1)Nc1ccccc1Cl 11999760 QXHQOFMILKSCDC-OAQYLSRUSA-N 396.962 5.328 0 50 GKAA COc1ccc(F)c(-c2nc(CN(Cc3ccccc3)CC3CC3)c(C)o2)c1 12302268 YIONQFPPVXWQNO-UHFFFAOYSA-N 380.463 5.210 0 50 GKAA COc1cc(C)c(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1C(C)C 15010565 FPCMFCHCSUUBOC-NDENLUEZSA-N 381.497 5.364 0 50 GKAA CC(C)(C)c1ccc(Oc2ccc(N3C(=O)[C@H]4[C@H]5CC[C@@H](C5)[C@H]4C3=O)cc2)cc1 101714925 XQIAPTDDLNFKGY-WWLNLUSPSA-N 389.495 5.312 0 50 GKAA CCc1ccc(C2=NN(C(C)=O)[C@@H](c3cc4cccc(C)c4nc3Cl)C2)cc1 253430571 WUFDJFWHFTYGCA-OAQYLSRUSA-N 391.902 5.457 0 50 GKAA Clc1ccc(CS[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 601250 AFNXATANNDIXLG-GOSISDBHSA-N 397.758 6.518 0 50 GKAA aggregator,biogenic,fda CC(=O)N(CC[C@@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccccc1 856824 KLYJIWGORYQXPF-RPWUZVMVSA-N 379.544 5.414 0 50 GKAA Cc1cccc(C(=O)Nc2cccc(-c3nc4cc(Cl)ccc4o3)c2C)c1 1212346 WZLWAGOYZABUNQ-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA CC(=O)Nc1ccc(-c2csc(Nc3ccccc3C(F)(F)F)n2)cc1 2861229 KMGLHTIKVHZBGT-UHFFFAOYSA-N 377.391 5.531 0 50 GKAA Cc1cccc(-n2c(/C=C/c3cn(C)c4ccccc34)nc3ccccc3c2=O)c1 4725812 WQLYOLKIHYIITD-CCEZHUSRSA-N 391.474 5.356 0 50 GKAA Cc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccncc2)cc1Cl 4811034 YBEGNPQBYFDFDQ-UHFFFAOYSA-N 392.915 5.583 0 50 GKAA COc1c(Br)cc(Cl)cc1/C=C/c1ccc2cccc(O)c2n1 4978606 HBNPWSHRXILGKG-SOFGYWHQSA-N 390.664 5.535 0 50 GKAA COc1cc(NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)c(OC)cc1Cl 5050865 ZRSBUGZPLRHASO-UHFFFAOYSA-N 385.847 5.486 0 50 GKAA COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2cccc(Cl)c2)cc1 5073923 OFLSZWIROCKACD-JOCHJYFZSA-N 380.850 5.843 0 50 GKAA FC(F)(F)c1ccc(Cl)c(-n2c(S)nnc2[C@@H]2C[C@@H]2c2ccccc2)c1 5593956 ZYUXKGDCCODIMB-CHWSQXEVSA-N 395.837 5.499 0 50 GKAA Cc1cccc(SC2CCN(C(=O)c3ccc4nc(C5CC5)oc4c3)CC2)c1 12701767 DGJWCWJILRSPIH-UHFFFAOYSA-N 392.524 5.411 0 50 GKAA Cc1oc(-c2ccccc2F)nc1CN(C)Cc1ccc(C(F)(F)F)cc1 14978996 OXWCDWRHXAJSTO-UHFFFAOYSA-N 378.369 5.440 0 50 GKAA CCc1nc(Cn2cnc(-c3ccccc3)c2-c2ccc(Cl)cc2F)no1 65384369 UPIQCSIGRSKHDL-UHFFFAOYSA-N 382.826 5.003 0 50 GKAA Clc1cnccc1CSc1nnc(Cc2cccs2)n1-c1ccccc1 225393782 UNEAPLQMDNVIMY-UHFFFAOYSA-N 398.944 5.260 0 50 GKAA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2O)cn1 245240978 VWKJCCARGYKAHQ-CZMVHVMMSA-N 382.592 5.690 0 50 GKAA Cc1ccc(NC2(C(=O)N[C@H](CC(C)C)c3cccnc3)CCCCC2)cc1 670462935 WWMXYXNPQIHYGV-JOCHJYFZSA-N 379.548 5.408 0 50 GKAA Cc1cc(C(=O)N2CCCC2)ccc1NC(=O)[C@@H](c1ccccc1)C1CCCC1 827648914 HCFVEKFSWASDAB-QHCPKHFHSA-N 390.527 5.144 0 50 GKAA CCOc1ccc([C@H](C)NC(=O)c2sc3cc(Cl)ccc3c2Cl)cc1 649045 YQEQOWRSZPMGKG-NSHDSACASA-N 394.323 6.098 0 50 GKAA O=C(Nc1cccc(Cl)c1)c1cccc(-c2nnc(-c3ccccc3)o2)c1 4853174 NOLSQNVEWPVSOV-UHFFFAOYSA-N 375.815 5.309 0 50 GKAA CSc1ccc(-c2nc(CN3CCCC[C@H]3c3ccccn3)c(C)o2)cc1 11938486 JOEKFLCLAPXXOA-NRFANRHFSA-N 379.529 5.494 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1sccc1C 169794594 MSKNSVGPYFVXHC-UHFFFAOYSA-N 387.221 6.113 0 50 GKAA Cc1ccc(-c2noc([C@H]3CCO[C@@H]3c3ccc(Cl)c(F)c3)n2)cc1F 170606716 QJCNJDJOCAIMIT-SUMWQHHRSA-N 376.790 5.222 0 50 GKAA O=c1[nH]c2c(s1)[C@H](c1ccc(C(F)(F)F)cc1)[C@H]1[C@H]3CC[C@@H](C3)[C@H]1S2 245229112 NOUAOHKFTLZQIJ-SAUGFPQOSA-N 383.460 5.108 0 50 GKAA COC(=O)c1cc(CSc2nc(C)c(-c3ccccc3)[nH]2)c(Cl)s1 2325863442 KBEZAJZJKWEDPF-UHFFFAOYSA-N 378.906 5.179 0 50 GKAA CCCC(=O)Nc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 987729 AFNJCILSBXPLAO-UHFFFAOYSA-N 384.785 5.350 0 50 GKAA CCc1c(C)sc(NC(=O)c2sc3cc(C)ccc3c2Cl)c1C(N)=O 998886 CCMMNPMVTXDZQH-UHFFFAOYSA-N 392.933 5.147 0 50 GKAA Cc1cccc(NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)c1C 2081986 DCIHDTAGYHMSAN-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccccc1 2181884 DAKSQZZDHXNAHO-UHFFFAOYSA-N 386.495 5.088 0 50 GKAA Cc1ccc([C@H](NC(=O)[C@@H](c2ccccc2)C2CCCC2)c2ccccc2)cc1 2349428 YANTXYVDNIRXEZ-IZZNHLLZSA-N 383.535 6.175 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccccc2-c2nc3ccccc3s2)cc1 2860628 NFJIMLKODQTKNH-UHFFFAOYSA-N 388.492 5.543 0 50 GKAA CCc1cccc(C)c1NC(=O)CSCc1ccc(Br)cc1 2869113 VQBVFLVJKVQZMD-UHFFFAOYSA-N 378.335 5.192 0 50 GKAA Clc1ccc(OCCSc2nc3ccc(Br)cc3[nH]2)cc1 2914526 QCURZNWDNPYFIG-UHFFFAOYSA-N 383.698 5.150 0 50 GKAA O=C1c2ccccc2N[C@@H](c2ccc(Cl)c(Cl)c2)N1Cc1ccccc1 2954781 GYGVONKGWJGJOL-HXUWFJFHSA-N 383.278 5.760 0 50 GKAA CCCC[C@H](CC)COC(=O)c1ccccc1C(=O)OC[C@@H](CC)CCCC 3860433 BJQHLKABXJIVAM-PMACEKPBSA-N 390.564 6.433 0 50 GKAA endogenous,in-vitro CC1=C(/C=C/C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1 5766454 YUGCAAVRZWBXEQ-FMCTZRJNSA-N 384.648 7.619 0 50 GKAA endogenous,in-man COc1ccccc1/C=C/c1ccc2ccc(/C=C/c3ccccc3OC)cc2c1 43763761 UPLOCDQCLVIZIA-HBKJEHTGSA-N 392.498 7.198 0 50 GKAA CC(=O)Nc1ccc(CN2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1 71770736 ULTQHSWCSYYROY-UHFFFAOYSA-N 398.550 5.689 0 50 GKAA O=C(Nc1nc(-c2ccccc2Cl)ns1)c1ccccc1C(F)(F)F 110381400 NWBQWNUPFUQDLK-UHFFFAOYSA-N 383.782 5.130 0 50 GKAA CCC[C@]1(O)C[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 245326152 JNMBOTCAWAEZQM-OOBDGNPPSA-N 378.343 5.936 0 50 GKAA FC(F)(F)c1ccc(Oc2ccc(-c3cc(C(F)(F)F)ccn3)cc2)nc1 1875357925 BSLUKCFNAIUWAS-UHFFFAOYSA-N 384.279 5.974 0 50 GKAA Brc1cccc(-c2nn3cc(-c4ccccc4)c4c3n2CCCC4)c1 636667 IQDOQIBFDHEWIU-UHFFFAOYSA-N 392.300 5.569 0 50 GKAA CSc1ccc([C@H]2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1 861535 ISOZOCYRLMHBJM-MRXNPFEDSA-N 398.325 5.798 0 50 GKAA Cc1c(Cl)cccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 970703 WSZXOFLHXQPQDX-UHFFFAOYSA-N 381.888 5.610 0 50 GKAA Cc1cc(C)cc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)c1 1113935 WFTRJCNUANLPGE-UHFFFAOYSA-N 388.492 5.189 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cccc(Cl)c1 1158564 MCBOXODBRBAXII-UHFFFAOYSA-N 393.693 5.478 0 50 GKAA Clc1ccccc1CNCC1CCC(CNCc2ccccc2Cl)CC1 1548798 RZRPZWGIOOZIBE-UHFFFAOYSA-N 391.386 5.679 0 50 GKAA in-vitro CC[C@@H](Sc1ncnc2sc3c(c12)CCCC3)C(=O)OCc1ccccc1 1778520 MSWPGAGXJVSYLQ-MRXNPFEDSA-N 398.553 5.184 0 50 GKAA c1ccc2oc(SCCCCCCSc3nc4ccccc4o3)nc2c1 2665581 UTICEVLPWQOEFT-UHFFFAOYSA-N 384.526 6.414 0 50 GKAA CCOP(=O)(OCC)[C@@](C)(CC)NC(=S)Nc1c(C)cc(C)cc1C 2864957 MUQIONAAOFPVDI-SFHVURJKSA-N 386.498 5.291 0 50 GKAA COc1cccc2c1O[C@H](c1ccccc1Cl)N1N=C(c3ccccc3)C[C@H]21 5676394 XUADVRZGBOSBDR-NFBKMPQASA-N 390.870 5.591 0 50 GKAA CC[C@@H](C)c1ccc(OCc2nnc(NC(=O)Nc3ccccc3)s2)cc1 9170099 URTCMFOKCOPUNH-CQSZACIVSA-N 382.489 5.275 0 50 GKAA C[C@H](c1ccon1)N(C)Cc1cn(C)nc1-c1ccc(Oc2ccccc2)cc1 12575189 RTILHYSSBGAHHP-QGZVFWFLSA-N 388.471 5.060 0 50 GKAA Cc1ccc(C)c(NC(=S)Nc2ccn(Cc3cccc4ccccc34)n2)c1 13329439 KCNTXFDJIOBYDY-UHFFFAOYSA-N 386.524 5.510 0 50 GKAA COc1cccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3Cl)s2)c1 17145532 GEVXLJGMXJDVRY-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA O=C(O)c1cc(C23CC4CC(CC(C4)C2)C3)nc2ccc(Br)cc12 19606712 WQEXPSRCKYVCBG-UHFFFAOYSA-N 386.289 5.163 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C)nn(-c4ccccc4F)c3n2)cc1C 20615146 VNMIOKRXWZHGDH-UHFFFAOYSA-N 381.401 6.089 0 50 GKAA CCC[C@@H](F)Cn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21 96024557 UICLYSQZTBGUIE-QGZVFWFLSA-N 376.431 5.547 0 50 GKAA in-vitro CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)c1C 118915863 WNRWZRXSDMQPIJ-ONPYQKAMSA-N 396.619 5.998 0 50 GKAA Cc1c([C@H](C)NCc2cccc(NC(=O)c3ccc(F)cc3)c2)cnn1C(C)C 252548994 QOTGDXGEJBNDQL-INIZCTEOSA-N 394.494 5.015 0 50 GKAA C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2I 253528214 DHZJEYGWSNDRGN-NPWKVKMJSA-N 398.328 5.239 0 50 GKAA CCC1(CC)CN(CC/C=C/c2ccc(Br)cc2)c2ccccc21 2325817558 ASLJPYCNTJITTC-VQHVLOKHSA-N 384.361 6.430 0 50 GKAA CCC[C@H](NCc1cnn(-c2ccccc2)n1)c1ccc(Oc2ccccc2)cc1 2325822227 LAMZANXGKZZMBQ-VWLOTQADSA-N 398.510 5.691 0 50 GKAA O=C(CSc1ncccn1)N1c2ccccc2Sc2ccc(Cl)cc21 691008 KDFPXNBPAXGKTF-UHFFFAOYSA-N 385.901 5.052 0 50 GKAA COc1cc(/C=C/C(=O)Nc2ccc(F)cc2)ccc1OCc1ccccc1 953817 OEBXEFBECXQDQT-RIYZIHGNSA-N 377.415 5.065 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(Cl)c(Br)c1 1134505 IPJAWLNWOZLGRQ-UHFFFAOYSA-N 391.117 5.487 0 50 GKAA Cc1ccc(NC(=O)COc2cccc(Cl)c2Cl)c(Br)c1 1141190 OOMJCDSGPGPZCD-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA Cc1ccccc1OCc1nnc(SCc2ccc(C(C)(C)C)cc2)n1C 1144352 IHOSFOOJDAITQA-UHFFFAOYSA-N 381.545 5.292 0 50 GKAA O=C(Cc1ccccc1)Nc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1 1170087 NWGLEPNMBNMZLT-UHFFFAOYSA-N 397.261 5.983 0 50 GKAA Cc1cccc(NC(=O)c2ccccc2NC(=O)CSCc2ccccc2)c1 1428331 MOYPDJHLQZOUMI-UHFFFAOYSA-N 390.508 5.119 0 50 GKAA O=C(CCSc1c(F)c(F)c(F)c(F)c1F)c1ccc2ccccc2c1 2531695 YDIGXWBVEGBFNT-UHFFFAOYSA-N 382.353 5.900 0 50 GKAA CCCOc1ccc(C(=O)Nc2nc(-c3ccc(CC)cc3)c(C)s2)cc1 2743893 CEWXSXBQHJCHCP-UHFFFAOYSA-N 380.513 5.722 0 50 GKAA Cc1c(NC(=O)/C=C/c2ccccc2)cccc1-c1nc2cc(Cl)ccc2o1 5042427 LHZYUFYLDVJLCO-JLHYYAGUSA-N 388.854 6.109 0 50 GKAA Cc1sc(-c2ccc3cc(-c4sc(C)c(C)[s+]4)ccc3c2)[s+]c1C 6268970 LBJDONHDXAQAQI-UHFFFAOYSA-N 386.632 8.216 0 50 GKAA Cc1cc(C)cc(NC(=O)[C@H]2CC23CCN(Cc2cccc4cccnc24)CC3)c1 11786985 KSSFNNKCBSOWCF-HSZRJFAPSA-N 399.538 5.092 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1Cl 13331259 PESHQDJRESGSGW-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA CCCCCC[C@@]1(C)Oc2ccccc2[C@H]2CC(c3ccc(Cl)cc3)=NN21 25558317 FZKULYFBGDSOKG-FYYLOGMGSA-N 382.935 6.570 0 50 GKAA O=C(Nc1ccc2c(c1)OCCO2)N1CCCCC[C@@H]1c1ccccc1Cl 35561770 ISTHXDQAUNARAS-GOSISDBHSA-N 386.879 5.260 0 50 GKAA Clc1ccc(COc2ccc(I)cc2)c(Cl)c1 70133784 WHQSHHWVUQSSLU-UHFFFAOYSA-N 379.024 5.177 0 50 GKAA in-vitro CCCOc1cc2c(cc1/C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C 169343258 HNODNXQAYXJFMQ-TUGVJXLNSA-N 396.571 6.815 0 50 GKAA COc1ccc(Cc2c(Cl)nc(SC)nc2SC2CCCCC2)cc1 1875391038 LFKVBQIVVDQFHB-UHFFFAOYSA-N 394.993 5.876 0 50 GKAA Cc1ccc2c(C)c(C(=O)NCc3ccc(Oc4ccc(C)c(C)c4)cc3)oc2c1 2050025036 PCJCBERCGXCXHZ-UHFFFAOYSA-N 399.490 6.389 0 50 GKAA CCOC(=O)c1cc(C(=O)c2cccc3ccccc23)n2cnc3ccccc3c12 633168 RBZBNPROVZSSGR-UHFFFAOYSA-N 394.430 5.048 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccccc1)Cc1ccccc1 657528 AFVWJJCPSNXCDA-UHFFFAOYSA-N 382.463 5.493 0 50 GKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2cccs2)c2ccccc2)C[C@@H]1C 887802 QOQHHUHARCNNOT-HRAATJIYSA-N 390.508 5.281 0 50 GKAA CCOc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 1152255 LSUPHNXVOKIZLJ-UHFFFAOYSA-N 376.239 5.904 0 50 GKAA Cc1cccc(OCCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C 1786426 LKYZNOUFPYJZRY-UHFFFAOYSA-N 385.813 5.773 0 50 GKAA O=C(CCCOc1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl 2755933 ABBZYFNZUIDGAC-UHFFFAOYSA-N 393.097 6.098 0 50 GKAA CCCCC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2Cl)cc1OC 2819479 JDZWVFIOUVMARR-UHFFFAOYSA-N 395.286 5.383 0 50 GKAA Cc1cccc(SCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1 3128413 GFOMWSZGHNQJFX-UHFFFAOYSA-N 389.347 6.330 0 50 GKAA O=C(Nc1cccc(NC(=O)C23CC4CC(CC(C4)C2)C3)c1)c1cccs1 4978765 WBZVNARWZKWQBB-UHFFFAOYSA-N 380.513 5.155 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(Cc2ccc(F)cc2)s1 9138160 XFKMODAULBQMDG-UHFFFAOYSA-N 397.262 5.219 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 12579775 YGFXFSWPHFPDKY-RBBKRZOGSA-N 378.834 5.721 0 50 GKAA CCCCCCOc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)cc1 19634734 VYUZKYLCNGERGY-FMIVXFBMSA-N 392.587 5.477 0 50 GKAA O[C@@H](c1ccc(Br)cc1)[C@@H](CN1CCCCCC1)c1ccccc1 23550007 QBTHZBCVENWEHX-SFTDATJTSA-N 388.349 5.142 0 50 GKAA Cc1ccc2c(C(=O)N3CCCC[C@@H]3C)cc(-c3cnn(C(C)C)c3)nc2c1 63855668 QHKAKRJOBCPMNK-KRWDZBQOSA-N 376.504 5.002 0 50 GKAA C[C@@H](c1cccc2ccccc12)n1cc[n+]([C@@H](C)c2cccc3ccccc23)c1 208866401 TWUJOVCGLVNMDF-SFTDATJTSA-N 377.511 6.301 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257349088 LJSXUKQWGACPQQ-OBSPVGEUSA-N 388.680 7.613 0 50 GKAA Cc1[nH]c(-c2ccc(-c3ccc(Cl)cc3Cl)o2)nc1-c1ccc(F)cc1 1875365508 LSIRQACKXYTTMT-UHFFFAOYSA-N 387.241 6.758 0 50 GKAA C[C@@H](NC(=O)Nc1ccccc1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1 2325860509 KKWDHJVXJBCDAX-OAHLLOKOSA-N 393.874 5.156 0 50 GKAA COC(=O)[C@@H]1CC(c2ccccc2)=C(c2ccccc2)C[C@@H]1C(=O)c1ccccc1 1199003 HKRLJTSVUMUEAR-LOSJGSFVSA-N 396.486 5.680 0 50 GKAA CC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)c1)C(C)(C)C 2381457 VNLHPVUKSKTUPA-UHFFFAOYSA-N 394.564 8.844 0 50 GKAA CC[C@H](NC(=S)Nc1ccc(OC)c(OC)c1)c1ccc([C@H](C)CC)cc1 2858923 GMPNBOVHWZNVLT-BEFAXECRSA-N 386.561 5.655 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(Cl)c1N1CCCC1 2877241 MSQCSABEXWFYSV-UHFFFAOYSA-N 380.875 5.354 0 50 GKAA Cc1cccc2cc(CN3CCC(c4ccncc4)CC3)c(-c3cccs3)nc12 72409562 LORMRJUWOPHCFK-UHFFFAOYSA-N 399.563 6.046 0 50 GKAA COc1ccc(C(=O)c2sc3nc(C)cc(-c4cccs4)c3c2N)cc1 663527 DDVLIYLYUVDHFN-UHFFFAOYSA-N 380.494 5.155 0 50 GKAA aggregator COc1ccc(Br)cc1[C@H]1CC(=O)Nc2ccc3ccccc3c21 924083 YLUYKXUYBZRDRJ-MRXNPFEDSA-N 382.257 5.085 0 50 GKAA COc1ccc(OCC(=O)Nc2ccc(Oc3ccc(Cl)cc3)cc2)cc1 1170226 QPPKAHHQRWQJJB-UHFFFAOYSA-N 383.831 5.158 0 50 GKAA Cc1ccc(OCC(=O)Nc2cc(Cl)ccc2Cl)c(Br)c1 1230092 DSTWHKHMFCXJJR-UHFFFAOYSA-N 389.076 5.082 0 50 GKAA CCCCOc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)cc1 2895960 ASBAOHPKAGJLSD-UHFFFAOYSA-N 388.467 5.370 0 50 GKAA Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2CCCCC2)CC[C@H](C)C3)c1 6728228 PFCOAYPJMHLFRR-INIZCTEOSA-N 396.556 5.060 0 50 GKAA Fc1ccc(-c2cc(-c3ccc(F)cc3)c3c(n2)-c2cc(F)ccc2OC3)cc1 13828488 ZHKXFMFLDDWFBM-UHFFFAOYSA-N 389.376 6.392 0 50 GKAA Cc1cc(C2(c3ccc(N)c(C)c3)c3ccccc3-c3ccccc32)ccc1N 44069190 YRKVLGUIGNRYJX-UHFFFAOYSA-N 376.503 5.831 0 50 GKAA in-vitro CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)NCc1ccoc1 96028242 FZNNBSHTNRBBBD-CGRWFSSPSA-N 383.576 7.042 0 50 GKAA CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccccc1O 147061886 RFTQHSQWJFRWJE-UHFFFAOYSA-N 377.444 5.521 0 50 GKAA Cc1ccccc1-c1nc(COC(=O)[C@@H]2CCC[C@H]2Cc2ccccc2)c(C)o1 1875343404 HQPAVKGCPKULFQ-RBBKRZOGSA-N 389.495 5.661 0 50 GKAA Cc1sc(NC(=S)NC(=O)c2ccco2)nc1-c1ccc(CC(C)C)cc1 654401 XJFXOSFWVSXKEV-UHFFFAOYSA-N 399.541 5.037 0 50 GKAA CC1(C)CC(=O)C([C@H]2C[C@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1 834752 ABRCJYCWTUTXKV-OXQOHEQNSA-N 394.511 5.609 0 50 GKAA COc1cccc(NC(=O)c2cc(-c3ccccc3Cl)nc3ccccc23)c1 995682 RPJBUWPJAJOURJ-UHFFFAOYSA-N 388.854 5.816 0 50 GKAA CCOc1ccc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)cc1 1123071 QENXVPNWEQEZGB-UHFFFAOYSA-N 385.419 5.111 0 50 GKAA C[C@@H](NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccccc1 1143989 JDFRJCBGPDLQAZ-OAHLLOKOSA-N 378.859 5.083 0 50 GKAA CC(=O)c1cccc(OC(=O)c2cc(-c3ccc(C)c(C)c3)nc3ccccc23)c1 1173696 YRGUTUMQMNIKSD-UHFFFAOYSA-N 395.458 5.940 0 50 GKAA Cc1ccc2oc(-c3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)nc2c1 1178110 QDRQIKJDJHXIFK-UHFFFAOYSA-N 398.871 5.257 0 50 GKAA CCCCOc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1 1780009 VMJDSLRVIVDHAJ-UHFFFAOYSA-N 389.245 5.527 0 50 GKAA CC[C@@H](C(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1)c1ccccc1 2311644 DKNUKARCOUKTJE-OAQYLSRUSA-N 382.463 6.141 0 50 GKAA CC(C)(c1ccco1)c1ccc(C(C)(C)c2ccc(C(C)(C)c3ccco3)o2)o1 2518854 QFNIDNWVIXSVAV-UHFFFAOYSA-N 392.495 7.036 0 50 GKAA COc1ccc(NC(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OC 2857813 QMMZUKCQFXPRDH-UHFFFAOYSA-N 375.639 5.308 0 50 GKAA c1ccc(CNc2ccc(Cc3ccc(NCc4ccccc4)cc3)cc2)cc1 2944571 LAAHVRSMWAXJMP-UHFFFAOYSA-N 378.519 6.502 0 50 GKAA O=C([C@@H]1CC=CCC1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1 11873624 PYAODQKUQVWJMZ-OAQYLSRUSA-N 398.506 5.096 0 50 GKAA O=C(C1CCCC1)N1CCc2c([nH]c3ccccc23)[C@H]1c1c(F)cccc1Cl 12455015 MKGOTGFKWMROLD-JOCHJYFZSA-N 396.893 5.625 0 50 GKAA COc1ccc(NC(=O)c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1 14427377 WYSWLZLXUPKBEW-UHFFFAOYSA-N 397.858 5.189 0 50 GKAA OC1CCN(Cc2cc3cc4c(cc3nc2-c2ccc(Cl)cc2)CCC4)CC1 72408927 GPJPJZUVMWZVHX-UHFFFAOYSA-N 392.930 5.001 0 50 GKAA CCc1ccc(C2=NN3[C@H](C(C)C)Oc4ccc(Br)cc4[C@H]3C2)cc1 248195160 OSJQSNOWWRLMIW-CTNGQTDRSA-N 399.332 5.537 0 50 GKAA Cc1ccc2c(-c3ccccc3)nc(Nc3cccc(Cl)c3Cl)nc2c1 253425620 DJBASAXUWDJIIP-UHFFFAOYSA-N 380.278 6.656 0 50 GKAA COC(=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 253501651 IMNIZYXAQQBADI-ZRUKACDSSA-N 388.592 5.516 0 50 GKAA CCC(=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 254478221 QXHDOQVAGZXDIH-XDXXUXDDSA-N 386.620 6.322 0 50 GKAA COc1ccc(CN(C(=O)C2CC2)C2CCCC2)cc1OCc1cccs1 299781393 LGVNFLAGTOQXPU-UHFFFAOYSA-N 385.529 5.017 0 50 GKAA COc1ccc(Cl)cc1NC(=O)Oc1cc(C)c(Br)cc1C 640880 KBKJYZLXMVSVOJ-UHFFFAOYSA-N 384.657 5.339 0 50 GKAA CC(=O)N1C[C@@H](c2cnc(-c3ccccc3)c(C)c2)C=C(C)[C@@H]1c1ccccc1 678464 OWKLUUUEZDCPRP-AZGAKELHSA-N 382.507 5.690 0 50 GKAA Cn1c2ccccc2n2c(C(=S)Nc3ccccc3)c(-c3ccccc3)nc12 832908 XFWSVDGHSTXJMD-UHFFFAOYSA-N 382.492 5.281 0 50 GKAA Cc1cccc(NC(=O)c2c(NC(=O)c3ccco3)sc3c2CCCCC3)c1 1104471 CRAKTPSJMRWIBJ-UHFFFAOYSA-N 394.496 5.423 0 50 GKAA CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2cccc3ccccc23)c1 1181176 SZQNVBJLDVMCLV-AWEZNQCLSA-N 378.497 5.186 0 50 GKAA CC(C)(C)[C@H]1CCc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)C1 2275664 UEAGJAYIKACJKS-AWEZNQCLSA-N 384.570 5.320 0 50 GKAA Cc1ccccc1C(=O)N[C@H](Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl 2688136 QIAFEACEVZOERP-HNNXBMFYSA-N 392.113 5.187 0 50 GKAA CCC[C@H]1Oc2ccc(Br)cc2[C@H]2CC(c3cccs3)=NN12 19798942 LZBHSVAGOMLYBQ-RHSMWYFYSA-N 377.307 5.180 0 50 GKAA CCn1ccnc1CN1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 97272577 WULRLTJONVXUGX-QHCPKHFHSA-N 390.918 5.185 0 50 GKAA CCCCOc1ccc(S(=O)(=O)N[C@H](C)c2ccccc2)c2ccccc12 170615106 ZMRGWBUGEUZAKY-QGZVFWFLSA-N 383.513 5.058 0 50 GKAA O=C(Nc1ccc(Oc2ccccc2C(F)(F)F)c(F)c1)[C@@H]1CCCOC1 170620722 NUHQGQFIRXNOGD-GFCCVEGCSA-N 383.341 5.002 0 50 GKAA CC(C)[C@H]1C(=O)Nc2cc(Cl)ccc2N1C(=O)c1cccc(Cl)c1Cl 2325817577 CSSFMNBDYMTTMN-INIZCTEOSA-N 397.689 5.270 0 50 GKAA Cc1ccc(S(=O)(=O)N(c2ccccc2)[C@@H]2C[C@H](C)Nc3ccccc32)cc1 1184334 MBPXMMDTCJXAEM-FDDCHVKYSA-N 392.524 5.136 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1 1389611 RELBDUPFJSBHPR-UHFFFAOYSA-N 381.646 5.286 0 50 GKAA O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1Cl 1439254 RKSSRDSIVVFURB-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA c1ccc(C2=C(c3ccccc3)c3c(-c4ccccc4)ccc4cccc2c34)cc1 2173554 GUZAAJJZRXODGQ-UHFFFAOYSA-N 380.490 7.828 0 50 GKAA CC(C)(C)c1ccc(OCCn2cc(C(=O)C(F)(F)F)c3ccccc32)cc1 2812947 YZBJLYUJVPAJAB-UHFFFAOYSA-N 389.417 5.763 0 50 GKAA CC1=C(c2ccc(Cl)cc2)N(c2ccccc2)N=C(c2ccccc2)S1 4746387 UOMDYOMMXDDWQH-UHFFFAOYSA-N 376.912 6.644 0 50 GKAA O=C(Nc1ccccc1C(F)(F)F)c1cc2cc(Br)ccc2o1 4839490 VPKPVQJFUWHMKN-UHFFFAOYSA-N 384.151 5.466 0 50 GKAA CC(C)c1cc([C@H]2CCCN2C(=O)c2cc(-c3ccc(Cl)cc3)on2)on1 33269978 UUYOGXAJZFBTHB-QGZVFWFLSA-N 385.851 5.084 0 50 GKAA Clc1ccc(Oc2ccccc2)c(NCc2noc(C3CCOCC3)n2)c1 153381190 FXFNXZLZZHRPBW-UHFFFAOYSA-N 385.851 5.021 0 50 GKAA O=Cc1ccc(Oc2ccc(Br)cc2Br)cc1Cl 236060882 XTGFIILSVBOBER-UHFFFAOYSA-N 390.458 5.470 0 50 GKAA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1CC/C2=C(\Br)CO 257348929 KBGGDQJZJSJYGG-LOKRBLNISA-N 397.397 5.031 0 50 GKAA Cc1ccc(NC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1Cl 641265 XIDUIUKDWASNEJ-UHFFFAOYSA-N 379.070 5.626 0 50 GKAA CC[C@@H](C)c1ccc(NC(=O)CCC(=O)Nc2ccc([C@H](C)CC)cc2)cc1 695618 CVZNMRXFAOXKFD-QZTJIDSGSA-N 380.532 6.071 0 50 GKAA O=C1C[C@H](c2cccs2)Sc2nc(-c3ccccc3)c(-c3ccccc3)n21 727903 UXPSNFVRSPUFBT-GOSISDBHSA-N 388.517 6.156 0 50 GKAA O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc2c3c(cccc13)CC2 1126150 USVQLAPRNKONSN-UHFFFAOYSA-N 396.515 5.147 0 50 GKAA CCCC(=O)Nc1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 1216564 WQVOLAPYMJOGMD-UHFFFAOYSA-N 395.684 5.093 0 50 GKAA Cc1ccc(C(=O)N[C@H](Nc2cc(C)ccc2C)C(Cl)(Cl)Cl)cc1 2672800 QDJMLAGRWHTMNZ-KRWDZBQOSA-N 385.722 5.150 0 50 GKAA O=C(Nc1cccc(-c2nc3cc(Cl)ccc3o2)c1)c1cccc2ccccc12 2972720 WCHMASDKDTYUII-UHFFFAOYSA-N 398.849 6.554 0 50 GKAA CCC(=O)N(CC[C@@]1(c2ccccc2)CCOC(C)(C)C1)Cc1ccccc1F 4312003 KFZDZNBQLTWRQK-RUZDIDTESA-N 397.534 5.481 0 50 GKAA C[C@@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)c1ccc(Cl)cc1 4593556 VALICHUNZRPDOA-CQSZACIVSA-N 393.870 5.195 0 50 GKAA Cc1cc(OC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)cc1Br 4795212 MZAQLPMNQDYHOE-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA O=C(CCc1ccccc1)Nc1ccc(-c2csc(-c3ccccc3)n2)cc1 4867145 XXZCWINATJGPAH-UHFFFAOYSA-N 384.504 6.048 0 50 GKAA Fc1ccc(C2=NN(c3cccc(Br)c3)[C@@H](c3ccccc3)C2)cc1 4948393 GHZYPRMCACKRQH-OAQYLSRUSA-N 395.275 5.944 0 50 GKAA COc1ccccc1[C@H]1CCCN1Cc1nc(-c2cc(F)cc(F)c2)oc1C 14973531 BOVBNUFWALFQKT-HXUWFJFHSA-N 384.426 5.274 0 50 GKAA Cc1ocnc1C(=O)NCc1cc(Cl)cc2c(C)c(-c3ccccc3)[nH]c12 71415714 GYSAHFJQSFNYJO-UHFFFAOYSA-N 379.847 5.023 0 50 GKAA CN1/C(=C/[C@H]2CC(=O)N(c3cccc4ccccc34)C2=O)C(C)(C)c2ccccc21 100903076 LXESODDMDGIADW-FSTGKYBXSA-N 396.490 5.031 0 50 GKAA aggregator C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(F)cc1)[C@H]2O 118913494 PMEHFZAZGYAERC-MWTCWPBVSA-N 396.546 5.504 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cnccc1F 169811589 ANESXSMTSMSYEV-UHFFFAOYSA-N 386.143 5.277 0 50 GKAA CC(C)CCC[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 253537557 PESKGJQREUXSRR-MLDAVSLKSA-N 386.664 7.677 0 50 GKAA CC[C@@H]1C[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O 409414174 QBDHHZLEIBPNSS-OJXSFPHGSA-N 386.576 5.722 0 50 GKAA CCOC(=O)Nc1sc(-c2ccc(C(F)(F)F)cc2)nc1-c1ccccc1 1775964816 FHGQGCPISKELFG-UHFFFAOYSA-N 392.402 6.064 0 50 GKAA CCCCc1oc2ccccc2c1C(=O)N(CCN(C)C)Cc1ccsc1 2325863027 QWCBWEGMIBLDBA-UHFFFAOYSA-N 384.545 5.041 0 50 GKAA O=C(Nc1cccc(Cl)c1Cl)c1cc(Br)ccc1Cl 995097 ACDIRSOTHWYNQC-UHFFFAOYSA-N 379.468 5.662 0 50 GKAA Cc1onc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccc(F)cc2F)cs1 1114659 RQDVHGIGXOKYCH-UHFFFAOYSA-N 397.406 5.304 0 50 GKAA CCc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2CC)s1 1153839 ILJWSYWZAYEJGH-UHFFFAOYSA-N 378.497 5.378 0 50 GKAA CCOc1ccc(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1OCC 1207035 FQQYPSYYDHSITR-UHFFFAOYSA-N 388.678 5.697 0 50 GKAA O=C(NCc1ccccc1F)c1cc(-c2cccnc2)nc2ccc(Cl)cc12 2867707 AQKVDKAQZKOGAW-UHFFFAOYSA-N 391.833 5.019 0 50 GKAA CCOC(=O)c1c(NC(=S)N2CCC[C@H](C)C2)sc2c1CCCCCC2 5979967 CWPSWBXERZHVIN-AWEZNQCLSA-N 394.606 5.013 0 50 GKAA Clc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(Cl)cc2)cc1 12192374 KRSSOOBCZGVTKZ-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA O=c1[nH]c(=S)n(C2CCCC2)c2nc(-c3ccccc3)cc(C(F)(F)F)c12 20615219 AEHQPAYWMZRTKC-UHFFFAOYSA-N 391.418 5.255 0 50 GKAA Cc1cn(Cc2ccc(C3CCCCC3)cc2)c(=O)n1-c1ccccc1Cl 2325863502 LSVSLNGQEKPRBG-UHFFFAOYSA-N 380.919 5.697 0 50 GKAA CCOC(=O)c1c(C)oc2ccc(OCc3cccc(Br)c3)cc12 623890 XBSKPWSXKFJSEZ-UHFFFAOYSA-N 389.245 5.259 0 50 GKAA biogenic CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1Nc1cccc(C(C)=O)c1 948608 OMWRTLNRABIFDP-UHFFFAOYSA-N 382.847 5.320 0 50 GKAA CCOc1c(Cl)cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC 1065477 YMDKMIGODVWWST-UHFFFAOYSA-N 397.858 5.792 0 50 GKAA CCN(C(=O)[C@@]12CC[C@@](C)(c3nc4ccccc4nc31)C2(C)C)c1ccccc1 1123101 IRURUYXCTOPOET-LOSJGSFVSA-N 385.511 5.012 0 50 GKAA Cc1nc2ccc(NC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2s1 1908425 YVPVTOUAZXIEGU-UHFFFAOYSA-N 380.557 6.452 0 50 GKAA O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 2582917 USPYMVNYANTVJU-UHFFFAOYSA-N 393.826 5.399 0 50 GKAA O=C(CSc1nccc(-c2ccc(Cl)cc2)n1)c1ccc(F)cc1F 2806305 QGFXJNCDPRGJEJ-UHFFFAOYSA-N 376.815 5.050 0 50 GKAA O=C(Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1ccc(Cl)cc1Cl 2835316 OLYNYDGHKADJKX-UHFFFAOYSA-N 397.689 5.135 0 50 GKAA Cc1cccc(-n2c(/C=C/c3cccc4ccccc34)nc3ccccc3c2=O)c1 4659622 YLPZVIURWQEKHD-WUKNDPDISA-N 388.470 6.018 0 50 GKAA O=C(c1cscn1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1Cl 12072691 PDULHGMVQGNHQQ-FQEVSTJZSA-N 393.899 5.066 0 50 GKAA Cc1ccc(-c2nc(CN3CCC[C@H]3c3nc4ccccc4s3)c(C)o2)s1 12455399 OWRJGKNXQOLBCO-KRWDZBQOSA-N 395.553 5.967 0 50 GKAA COc1ccc(CN2CCC[C@H](c3n[nH]cc3-c3ccc(Cl)cc3)C2)cc1 43083292 FMSKBXOZPSNOHZ-SFHVURJKSA-N 381.907 5.118 0 50 GKAA N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1Cc1ccccc1 100685590 ISUCVRBRCVTWCM-UHFFFAOYSA-N 377.447 5.491 0 50 GKAA COc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2ccccc2)cc1 253400165 DRFGWLZFKNIZOB-HXUWFJFHSA-N 382.463 5.172 0 50 GKAA biogenic O=C(Nc1ccccc1F)c1cc(-c2ccc(Cl)s2)nc2ccccc12 995654 FONZCXRXOLOKSB-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA Cc1nn(Cc2cccc3ccccc23)c(C)c1NC(=O)[C@H]1C[C@@H]1c1ccccc1 1088152 HWNHNPWRUWJPPM-RPWUZVMVSA-N 395.506 5.444 0 50 GKAA Cc1ccc(SCC(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1 1110206 NNGWAGLTYLYBLK-UHFFFAOYSA-N 391.452 5.036 0 50 GKAA CCOc1cc(C(=S)N2CCCC2)ccc1OCc1c(F)cccc1Cl 1129280 DJVUVDVKCKBLLG-UHFFFAOYSA-N 393.911 5.228 0 50 GKAA COc1ccccc1-c1c(C)nn2c(C(F)(F)F)cc(-c3cccs3)nc12 1212246 UYRFSULAYNUJKJ-UHFFFAOYSA-N 389.402 5.461 0 50 GKAA COc1ccc(CCNCCC(c2ccccc2)c2ccccc2)cc1OC 1769945 RJBAAYNWRDJIMX-UHFFFAOYSA-N 375.512 5.058 0 50 GKAA Cc1ccc(C(=O)[C@@H](Oc2ccc3c(C)cc(=O)oc3c2)c2ccccc2)cc1C 2092941 OEWXWTCAWFZETL-SANMLTNESA-N 398.458 5.721 0 50 GKAA biogenic Cc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)Cc3ccccc3-4)cs2)cc1 2465960 WLQMEOSCGHDORV-UHFFFAOYSA-N 382.488 5.942 0 50 GKAA Cc1c(C(c2cccnc2)c2c(C)n(C)c3ccccc23)c2ccccc2n1C 4998364 MQJWPLXBTXTGQP-UHFFFAOYSA-N 379.507 5.862 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)COc4ccccc4Cl)cc3)[nH]c2c1 5409151 YNRWWMHZILTNPM-UHFFFAOYSA-N 391.858 5.209 0 50 GKAA COc1ccc([C@@H]2[C@H]3C(c4ccc(Cl)cc4)=N[C@@H](c4ccc(F)cc4)N32)cc1 34848405 ASWVDDFSQPDGNE-IANNTBFTSA-N 392.861 5.415 0 50 GKAA CC(=O)N1C2c3cc4ccccc4cc3C(c3cc4ccccc4cc32)[S@@]1=O 43681911 HIABOOSIYBUBKB-IGSWUVHTSA-N 383.472 5.011 0 50 GKAA Cc1c(-c2ccccc2)[nH]c2c(CNC(=O)c3ccncc3F)cc(Cl)cc12 71771184 SNYBDDCLPOTDCB-UHFFFAOYSA-N 393.849 5.261 0 50 GKAA Cc1ccc(-c2nc(C(=O)N(c3cccc(F)c3)C3CCOCC3)cs2)cc1 150942338 KJZSHHZQAOBVGN-UHFFFAOYSA-N 396.487 5.083 0 50 GKAA Cc1nc(NC(=O)CC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc(-c2ccccc2)c1C 1875248006 TXYOUNGCTBFHKJ-WWVRUBFXSA-N 390.527 5.025 0 50 GKAA Cc1ccc([C@@H](c2noc(-c3cccc(Br)c3O)n2)C(C)C)cc1 1875336091 RVPCUIMRYJKNFG-INIZCTEOSA-N 387.277 5.301 0 50 GKAA CCOc1cccc(CCNC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)c1 2325770858 UUUSFYHSBDGKMK-UHFFFAOYSA-N 395.886 5.084 0 50 GKAA Cn1c(C(=O)O[C@H]2c3ccccc3CCCCC2(F)F)ccc1-c1ccccc1 2325817725 PVTPIHHBCJERIY-QFIPXVFZSA-N 395.449 5.952 0 50 GKAA Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)c1cccc(F)c1 625342 ZHBRNIVUQHAENT-UHFFFAOYSA-N 392.455 5.575 0 50 GKAA O=C(CC(=O)Nc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 634473 QTZMREHMWVTWNU-UHFFFAOYSA-N 392.069 5.268 0 50 GKAA CC[C@@]1(C)Cc2c(sc3nc(SC)nc(NC4CCCCC4)c23)CO1 1051061 SHBRGKWPRHHTBA-IBGZPJMESA-N 377.579 5.399 0 50 GKAA Cc1cc(Br)ccc1NC(=O)c1sc2ccccc2c1Cl 1158738 OZPJIHCODPRSSM-UHFFFAOYSA-N 380.694 5.878 0 50 GKAA Cc1c(C)c2cc(Cl)c(OCc3ccccc3Br)cc2oc1=O 1165237 PWIWPBMSLLUKIA-UHFFFAOYSA-N 393.664 5.405 0 50 GKAA CC(=O)N1[C@@H](c2cnc(-c3ccccc3)c(C)c2)CC=C(C)[C@@H]1c1ccccc1 1187292 GYHREDZDIXWCRT-AOYPEHQESA-N 382.507 6.038 0 50 GKAA COc1ccc(Br)cc1CN1CCC2(C=Cc3ccccc32)CC1 2498125 JNEAISRLICOGTJ-UHFFFAOYSA-N 384.317 5.018 0 50 GKAA O=C(c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1)N1CCCC1 2852979 POZDVTALVIEYFZ-UHFFFAOYSA-N 394.327 5.038 0 50 GKAA CSc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1 11665277 KLFWKYLFRJIJBJ-QHCPKHFHSA-N 399.519 5.073 0 50 GKAA CC(C)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 11872337 DJBPBBBPATZDOC-AREMUKBSSA-N 387.523 5.155 0 50 GKAA COc1ccc2cc(-c3n[nH]cc3CN3CCCC[C@@H]3c3ccccn3)ccc2c1 12430312 CMJLYRSPJYHRDQ-XMMPIXPASA-N 398.510 5.361 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CCCC[C@]4(C)[C@H]3CC[C@]12C 257349087 LJSXUKQWGACPQQ-NMILFSPDSA-N 388.680 7.613 0 50 GKAA Cc1ccccc1C(=O)Nc1nc(Cc2ccc(Br)cc2)cs1 917714505 SMPGSRYZBFKETO-UHFFFAOYSA-N 387.302 5.057 0 50 GKAA Cc1c(OCc2ccc(Cl)c(Cl)c2)ccc2c3c(c(=O)oc12)CCC3 943987 SQXPQPLTDOSGDT-UHFFFAOYSA-N 375.251 5.476 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Oc3ccccc3OC)c3ccccc3n2)cc1 1164199 AWMFKDCHHQNWDT-UHFFFAOYSA-N 399.446 5.528 0 50 GKAA Fc1ccc(CSc2nnc(SCc3ccc(Cl)cc3)s2)cc1 2363589 XJWSCZDKLPTZFL-UHFFFAOYSA-N 382.938 5.915 0 50 GKAA Brc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1 2559386 QMAUODYBUHHJTK-UHFFFAOYSA-N 379.301 5.475 0 50 GKAA CCc1cc(OCCOCCOc2cccc3ccc(C)nc23)ccc1Cl 2823952 PDWATDJUAUKAKS-UHFFFAOYSA-N 385.891 5.233 0 50 GKAA CCc1cccc(C)c1NC(=O)CCCCC(=O)Nc1c(C)cccc1CC 4542685 MEAXIALDPXFKPF-UHFFFAOYSA-N 380.532 5.566 0 50 GKAA c1ccc(CN2CCN(Cc3ccccc3)C2c2cccc3ccccc23)cc1 19322728 APOYLPULEBBQRQ-UHFFFAOYSA-N 378.519 5.856 0 50 GKAA Cc1ccsc1-c1nc(CN2CCC([C@H](O)c3cccs3)CC2)c(C)o1 20999744 BXRPLUXDVZXXKF-SFHVURJKSA-N 388.558 5.027 0 50 GKAA Cc1ccc(C2=NN3[C@H](C(C)C)Oc4c(Cl)cc(Cl)cc4[C@H]3C2)cc1 25558841 BEJDFYNKSDSVQO-QUCCMNQESA-N 375.299 5.827 0 50 GKAA CC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](C(=O)c5ccc(F)cc5)CC[C@H]34)[C@@]2(C)CC1 25666351 WNGRBEAUTJGOIR-FNLBEDGWSA-N 380.547 6.978 0 50 GKAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N1CCCC[C@@H]1c1cccnc1 95385028 YMSIOYCYPIBNBO-XMMPIXPASA-N 394.478 5.059 0 50 GKAA CC1(C)c2ssc(=S)c2-c2ccccc2N1C(=O)Cc1ccccc1 822164 QJJZPBLMILDXNF-UHFFFAOYSA-N 383.563 6.030 0 50 GKAA Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1NC(=O)c1ccccc1 1210215 AEONSOKMLJLKDF-UHFFFAOYSA-N 399.277 5.806 0 50 GKAA Cc1c(NC(=O)c2ccccc2F)cccc1-c1nc2cc(Cl)ccc2o1 1212060 UWOZICOYFUJMDA-UHFFFAOYSA-N 380.806 5.848 0 50 GKAA CC(C)Oc1ccc([C@@H](CC(=O)N[C@H]2CCOC(C)(C)C2)c2ccccc2)cc1 1295723 TYLTWIVYGAQIHR-GMAHTHKFSA-N 395.543 5.070 0 50 GKAA biogenic Cc1nn(C(=O)c2c(F)c(F)c(F)c(F)c2F)c(C)c1Sc1ccccc1 1908551 FIRXGSUUHZTMEJ-UHFFFAOYSA-N 398.356 5.035 0 50 GKAA CCCc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC[C@@H](CC)C3)cs1 2111470 WQBGNOYRSHZEKM-GFCCVEGCSA-N 391.558 5.316 0 50 GKAA O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccc2ccccc2c1 2983393 UMLWKQJNWZBVSW-UHFFFAOYSA-N 384.431 5.087 0 50 GKAA Oc1ccc([C@@]23CCCC[C@H]2C2(CCCCC2)c2ccc(O)cc2O3)c(O)c1 3009588 OHUKSGHHFLUFPB-UPVQGACJSA-N 380.484 5.483 0 50 GKAA Brc1ccc(C(=N/Nc2ccccc2)/N=N/c2ccccc2)cc1 3956871 AZKFXBZFBAFPGV-IEDQNEBGSA-N 379.261 6.007 0 50 GKAA CCCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910781 YJEYKDUDJXMCNV-KRWDZBQOSA-N 381.516 5.490 0 50 GKAA CCCCSc1nnc2c(n1)O[C@H]([C@H]1CC=C(C)C[C@@H]1C)Nc1ccccc1-2 5017599 SLFIGCWGIXPCBH-TWOQFEAHSA-N 396.560 5.554 0 50 GKAA Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CCCCC2)cc1 5035537 WRNZYRUUGJSUCA-UHFFFAOYSA-N 376.456 5.512 0 50 GKAA CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCC(=O)O 8689970 BEYWKSIFICEQGH-KUBAVDMBSA-N 385.548 5.665 0 50 GKAA in-vitro CC1=C(/C=C\C2=CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)CC1 16343334 YUGCAAVRZWBXEQ-WHTXLNIXSA-N 384.648 7.619 0 50 GKAA endogenous,in-man Cc1ccc(C(C)C)c(OCc2nnc(S)n2Cc2ccc(Cl)cc2)c1 17079204 COQRZWMKTFRNHM-UHFFFAOYSA-N 387.936 5.279 0 50 GKAA O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1 18125499 KEIGXFCCOVMGHT-IYBDPMFKSA-N 388.250 5.241 0 50 GKAA CCOC(=O)c1cnc2cc(Cl)c(Oc3ccc(Cl)cc3)cc2c1O 18142196 NBAODDXGWPYIRM-UHFFFAOYSA-N 378.211 5.216 0 50 GKAA Fc1ccccc1[C@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3cccs3)=NN21 25582733 BCKRGHLZGVAVNY-YLJYHZDGSA-N 384.863 5.783 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@@H](c1ccccc1F)O2 25582923 PEJJIBRLRZSBPT-ISKFKSNPSA-N 388.442 5.467 0 50 GKAA Cc1ccc(Nc2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)nn1 72434155 JJZJHUPAHOZLDO-UHFFFAOYSA-N 394.478 5.299 0 50 GKAA CCCCCC[C@@]1(CCCCCCCCCCC(=O)O)OCC(C)(C)N1[O] 100406578 BCSQTDYXKYRTKX-QFIPXVFZSA-N 384.581 6.095 0 50 GKAA in-vitro CC(C)C(=O)N(c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1 575598587 YWHLYGSHOQKCJG-UHFFFAOYSA-N 384.951 5.036 0 50 GKAA in-vitro CSc1ccc(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)c1 643404 HWLQAZSTINLCBR-UHFFFAOYSA-N 380.218 5.986 0 50 GKAA Cc1ccc(F)cc1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12 648877 NAWCLUKZOSXLHK-UHFFFAOYSA-N 396.372 5.034 0 50 GKAA CCOc1cc2oc(C(F)(F)F)c(Oc3ccccc3)c(=O)c2cc1CC 706789 SNFWGULLAKQAGD-UHFFFAOYSA-N 378.346 5.565 0 50 GKAA biogenic O=C(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc(Br)o1 980428 LUZYDSWQIZISTG-UHFFFAOYSA-N 392.636 5.740 0 50 GKAA COc1ccc(C)cc1NC(=O)c1cc(-c2ccccc2C)nc2ccccc12 1113812 OFVPYRFCZOMWAG-UHFFFAOYSA-N 382.463 5.780 0 50 GKAA CCOC(=O)c1c(NC(=O)c2ccc(C(F)(F)F)cc2)sc2c1CCCC2 1145425 UJLDIYXWLYKSKM-UHFFFAOYSA-N 397.418 5.075 0 50 GKAA COc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)cc1Br 1147208 GLFHKWSWXFKYOJ-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA COc1ccc(-c2nnc(Nc3ccc4c(c3)nc(C)n4C)c3ccccc23)cc1 2291265 RPSDHBSVMWWSAN-UHFFFAOYSA-N 395.466 5.244 0 50 GKAA CCCCOc1ccc(-c2cc(=O)oc(-c3ccc(Cl)cc3Cl)n2)cc1 2831916 KHTOFPXYWAOSEG-UHFFFAOYSA-N 390.266 5.855 0 50 GKAA Cc1ccc(NC(=O)CSCc2ccc(Cl)cc2)cc1Br 2836829 QDUGFEZWKCTITR-UHFFFAOYSA-N 384.726 5.283 0 50 GKAA Cc1ccccc1N[C@@H](c1ccccc1F)P(=O)(OC(C)C)OC(C)C 2864899 NZRFSPNKJXIAHT-HXUWFJFHSA-N 379.412 6.288 0 50 GKAA Cc1c(Cl)ccc(OCCOCCn2c3ccccc3c3ccccc32)c1C 2993242 REPPREPNTKOBPF-UHFFFAOYSA-N 393.914 6.160 0 50 GKAA CCCCOc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)cc(=O)o2)cc1 4754657 KJTHOWKITRMOMK-UHFFFAOYSA-N 397.474 6.215 0 50 GKAA COc1ccc(C(=O)C[C@@H](Nc2ccc3ccccc3c2)c2cccnc2)cc1 5393880 PMVQHWKCFFWBPW-XMMPIXPASA-N 382.463 5.670 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccc(F)cc2)cc1 5715600 YMBRKTZNBLUYBA-UNMCSNQZSA-N 396.824 5.861 0 50 GKAA O=C(CCC1CCN(Cc2cccc3c2oc2ccccc23)CC1)N1CCCC1 11838471 UDJRNVHTNPFPDF-UHFFFAOYSA-N 390.527 5.201 0 50 GKAA COc1ccc(CN(C)Cc2nc(-c3ccc(C)s3)oc2C)c2cccnc12 12589825 LPTRBJUEADXKDO-UHFFFAOYSA-N 393.512 5.209 0 50 GKAA O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1cc2ccccc2o1 17016708 LPFBKKSZLWOUND-UHFFFAOYSA-N 399.269 5.571 0 50 GKAA Cc1cccc(C)c1-n1nnnc1[C@@H](Nc1ccccc1)c1ccc(Cl)cc1 22203773 NVQWRYXMGCEETM-FQEVSTJZSA-N 389.890 5.134 0 50 GKAA COc1cccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3C2CCCCC2)c1 25581869 OJGIAYSBMQBCOV-GMAHTHKFSA-N 396.918 5.799 0 50 GKAA C[C@@H](COC(=O)c1ccccc1Nc1cccc(Cl)c1Cl)CN(C)C 96027006 JCIDTKHBHIJDSU-CYBMUJFWSA-N 381.303 5.092 0 50 GKAA CCCCCc1ccc(OC(=O)C2CCC([C@H]3CC[C@H](CCC)CC3)CC2)cc1 245219560 QDZHKLQGOIWETL-OROJTEOXSA-N 398.631 7.738 0 50 GKAA 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](C)[C@]2(C)C(C)=O)C1 253502119 CYQDBDOFCYSROZ-BZZWFGSRSA-N 386.576 5.722 0 50 GKAA Cc1cccc(OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1 1217691 KIXRWEPGHANPCR-UHFFFAOYSA-N 377.284 5.050 0 50 GKAA COc1ccc([C@H](NC(=O)Cc2cccc3ccccc23)c2ccccc2)cc1 2848392 LMVSQYZAYBTPQE-AREMUKBSSA-N 381.475 5.297 0 50 GKAA CCn1cc([C@@H](C)NC(=O)c2cc(-c3ccccc3C)nc3ccccc23)c(C)n1 2867674 YQKXYLXAILPNTR-QGZVFWFLSA-N 398.510 5.226 0 50 GKAA CC(C)n1c([C@@H](O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21 2910103 VKRBIRLMXCPHOK-NRFANRHFSA-N 394.559 6.000 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H](c1ccc(C)cc1)Nc1ccccc1-2 2919742 HWQPEXVVMJVXPW-IBGZPJMESA-N 378.501 5.242 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Oc1cc(Cl)c(Cl)cc1Cl 3086144 BWPXKUNPZCLDEF-UHFFFAOYSA-N 385.461 6.565 0 50 GKAA COc1cccc(C2=NN3[C@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccs2)c1 6248512 IXINHVQGGVHBQG-WIYYLYMNSA-N 396.899 5.652 0 50 GKAA Cc1nc(C)c(C(=O)NCc2cc(Cl)cc3c(C)c(-c4ccccc4)[nH]c23)o1 77486234 FNBIVMKBWSBABZ-UHFFFAOYSA-N 393.874 5.332 0 50 GKAA O=C(c1cc(-c2ccncc2)nc2ccccc12)N(Cc1ccsc1)C1CC1 95360428 QYTWAMYZANPHTE-UHFFFAOYSA-N 385.492 5.163 0 50 GKAA Cc1cc([C@@H]2CCCCN2C(=O)Nc2cccc(-c3csc(C)n3)c2)no1 95503223 QQUXSZOLIAXLIU-IBGZPJMESA-N 382.489 5.174 0 50 GKAA Cc1cc2cc(NC(=O)N3CCC(n4c(C)nc5ccccc54)CC3)ccc2[nH]1 369173086 FARCORLSMZMWKC-UHFFFAOYSA-N 387.487 5.003 0 50 GKAA O=C(N[C@@H](c1ccc2c(c1)CCO2)c1cc(Cl)ccc1Cl)c1ccco1 2325736775 PNDCQWKXEXFANE-IBGZPJMESA-N 388.250 5.041 0 50 GKAA COc1ccc(Cl)cc1Nc1nc(-c2cc3ccccc3oc2=O)cs1 1121948 XHDIKVPBHDQBKW-UHFFFAOYSA-N 384.844 5.322 0 50 GKAA Clc1ccccc1-c1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)o1 1123590 WCASASYLXGMVJZ-UHFFFAOYSA-N 392.871 5.357 0 50 GKAA Cc1ccc(C(=O)[C@@H](OC(=O)Cc2ccc(Cl)cc2)c2ccccc2)cc1 1165200 DMDJBMWVMYGGTO-QHCPKHFHSA-N 378.855 5.358 0 50 GKAA Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1CCC(C)CC1)CCCC2 1170911 MGAHDPOQDIWECK-UHFFFAOYSA-N 396.556 5.060 0 50 GKAA Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3ccccc3c2=O)cc1 2263340 UKKOWKQKFGXZQS-UHFFFAOYSA-N 386.520 5.603 0 50 GKAA CC1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2)CC1 2848514 IZYWFZHEJFQSIR-UHFFFAOYSA-N 384.932 6.043 0 50 GKAA O=C(Nc1ccc(Cl)c(-c2nc3ccccc3o2)c1)c1cccc2ccccc12 2984427 CEPYHQPVQCMWQE-UHFFFAOYSA-N 398.849 6.554 0 50 GKAA CCCCc1ccc(NC(=S)Nc2sc(CC)cc2C(=O)OC)cc1 5946377 OEOPTGXKSBEMAA-UHFFFAOYSA-N 376.547 5.249 0 50 GKAA C/C=C(\C)CN1CCC(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)CC1 11662873 PUMBJTMQDDGHQD-IJUHEHPCSA-N 389.499 5.112 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(-c2ccccc2F)s1 18276830 SWMLXJXBWDQOCY-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA c1ccc(Oc2cccc(CN3CCN4CCC[C@H]4[C@H]3C3CCCCC3)c2)cc1 22860942 ICFIGWARIJACRJ-IZZNHLLZSA-N 390.571 5.708 0 50 GKAA CCCCCCSc1ccc([C@@H](SCCN(C)C)c2ccccc2)cc1 33641201 PJNBLGOVCNGKJM-QHCPKHFHSA-N 387.658 6.743 0 50 GKAA CCC1(CC)O[C@@H](c2cccc(I)c2)Nc2ccccc21 137336815 MALVVXJPRLQSLG-KRWDZBQOSA-N 393.268 5.447 0 50 GKAA COc1cccc2c1O[C@@H](c1ccccc1Cl)N1N=C(c3ccco3)C[C@@H]21 169685727 ZCWCNOAZMQYJTD-UWJYYQICSA-N 380.831 5.184 0 50 GKAA Cc1nc(-c2c[nH]c(C(=O)Nc3cccc(N4CCCCCC4)c3)c2)cs1 170637019 JNPBPIKIEVODOX-UHFFFAOYSA-N 380.517 5.079 0 50 GKAA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@H](C[C@@H]4[C@H]5CC=C6C=CCC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 252515694 MVUKDQDMGIMFPT-BOMPLCNBSA-N 379.632 6.460 0 50 GKAA CCCCCCc1c2c(c(CCCCCC)c3c1[C@H]1C=C[C@H]3O1)[C@H]1C=C[C@H]2O1 257357205 MRIPPQMFDPCVPP-GXRSIYKFSA-N 378.556 7.297 0 50 GKAA COc1cc(NC(=O)c2cccs2)ccc1NC(=O)c1cc2ccccc2o1 873315 ZLFAPJWEWBZKED-UHFFFAOYSA-N 392.436 5.008 0 50 GKAA COc1cc2c(cc1NC(=O)[C@@H](C)Oc1ccccc1C)oc1ccccc12 1067087 OGSGNKQYDLFLKB-OAHLLOKOSA-N 375.424 5.309 0 50 GKAA COc1c(C(=O)N[C@@H](C)c2ccc(Br)cc2)ccc2ccccc12 1159426 DETXTTHTFVZJOZ-ZDUSSCGKSA-N 384.273 5.102 0 50 GKAA Cc1c(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)oc2ccccc12 1175489 CEXCKIZBHCAPDM-UHFFFAOYSA-N 379.268 5.175 0 50 GKAA CCOc1cccc(C(=O)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c1 1208666 XTZHTDOCJZMUSG-UHFFFAOYSA-N 376.387 5.285 0 50 GKAA Cc1ccc(CCS(=O)(=O)c2cc(C(C)(C)C)c(F)c(C(C)(C)C)c2)cn1 1228053 IIEHDOSJYWQEGS-UHFFFAOYSA-N 391.552 5.141 0 50 GKAA CCC(=O)c1ccc(Oc2nnc(-c3ccc(C)c(C)c3)c3ccccc23)cc1 1803400 UFFDEJVHFASNCL-UHFFFAOYSA-N 382.463 6.299 0 50 GKAA Cc1c(CCC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Cl)cc4)c3cc12 2140458 UIWDQXWMFKAHRL-UHFFFAOYSA-N 396.826 5.494 0 50 GKAA biogenic CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OCc1ccccc1 2834808 HKOANUJOSMODAD-QNGOZBTKSA-N 399.446 5.009 0 50 GKAA Fc1ccc(/C=C/C2=NN(c3ccc(F)cc3)[C@H](c3ccc(F)cc3)C2)cc1 4031132 VTZIEUDMZRPDQQ-JVSHPESMSA-N 378.397 6.125 0 50 GKAA CC[C@]1(C)C[C@](CCNCc2ccc(F)cc2)(c2ccccc2OC)CCO1 4821798 JNPXRELHFXVHQB-DNQXCXABSA-N 385.523 5.231 0 50 GKAA CSc1ccccc1C(=O)NCCSCc1ccc(Cl)cc1Cl 5050901 FPRGPALOJOMTJN-UHFFFAOYSA-N 386.369 5.379 0 50 GKAA Cc1oc(-c2ccc(F)cc2F)nc1CN(C)Cc1cccc(C(F)(F)F)c1 12706867 UJPIDSXFXPWHKS-UHFFFAOYSA-N 396.359 5.579 0 50 GKAA OC1=NC(=S)S/C1=C\c1ccc(OCc2c(F)cccc2Cl)cc1 16115747 PYVHRYFBZIPDHO-NVNXTCNLSA-N 379.865 5.387 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@H]2C)[nH]c2c1C(=O)C[C@H](c1ccccc1Cl)C2 17078770 QMGZZKXCLSWBJE-BBEGDGIKSA-N 385.891 5.235 0 50 GKAA O=C(Nc1nnc(-c2ccccc2F)s1)Nc1ccc(Cl)cc1Cl 17161593 UDKZVTKHCVQKLQ-UHFFFAOYSA-N 383.235 5.295 0 50 GKAA O=C(NC1CCCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2 247720789 AIYKUVWKDYXMEH-WEOMCHKNSA-N 386.539 5.656 0 50 GKAA Cc1ccc(-c2ccc(C(=O)N(Cc3ccsc3)C[C@H]3CCCO3)cc2)o1 825197828 MAKSJZHJNCWKEA-HXUWFJFHSA-N 381.497 5.138 0 50 GKAA Cc1cc([C@H]2CCCN2c2ncnc3scc(-c4ccc(Cl)cc4)c23)no1 2325703160 HZRATYMSGKGJIA-QGZVFWFLSA-N 396.903 5.650 0 50 GKAA CCc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3o2)cc1 868375 PJGXNPJLZJSRSO-UHFFFAOYSA-N 376.843 5.963 0 50 GKAA CC1(C)CC(NC(=O)N2c3ccccc3Sc3ccccc32)CC(C)(C)N1 1096050 YHHSUMUYBDRSMV-UHFFFAOYSA-N 381.545 5.308 0 50 GKAA C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccc(F)cc2)cs1 1112931 NWZZLJZRYPLBDS-LLVKDONJSA-N 376.840 5.009 0 50 GKAA O=C(CSCc1c(F)cccc1Cl)Nc1cccc(Br)c1 1116656 XYOIJJQURSNMSR-UHFFFAOYSA-N 388.689 5.114 0 50 GKAA Cc1ccc(N[C@H]2C[C@H](C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)cc1 2333808 AAKMQRFRNKSENC-MBSDFSHPSA-N 388.486 6.035 0 50 GKAA Cc1cccc(C(C)C)c1NC(=O)CSCc1c(Cl)cccc1Cl 2853286 QZNOOAJSVNHUKV-UHFFFAOYSA-N 382.356 6.297 0 50 GKAA Clc1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)c(Cl)c1 2861245 YZLDZTDZCSZVFC-UHFFFAOYSA-N 381.675 5.480 0 50 GKAA Fc1ccc(N2N=C(c3cccs3)C[C@@H]2c2ccccc2C(F)(F)F)cc1 4611231 LRMPTJHYLADJJL-GOSISDBHSA-N 390.405 6.262 0 50 GKAA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)N1CCCCC1 4872213 FORNYYRQSFBIPB-YPKPFQOOSA-N 397.478 5.311 0 50 GKAA O=C(/C=C\c1ccco1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 15659741 BLQKPAKLRQSBDM-NTMALXAHSA-N 380.856 5.862 0 50 GKAA CSc1ccc(-c2nc(-c3cccc4ccccc34)c(-c3ccccc3)[nH]2)cc1 16667720 LMZJCYAFQLWTAO-UHFFFAOYSA-N 392.527 7.286 0 50 GKAA Fc1ccc(CN2CCC[C@@H](c3[nH]ncc3-c3c(F)cccc3F)C2)cc1F 20598349 CZPDLHATWPOPCA-CQSZACIVSA-N 389.396 5.013 0 50 GKAA Cc1ccc(-c2cc(C(F)F)c3c(C4CC4)nn(-c4ccc(F)cc4)c3n2)cc1 20602997 PUUCXJJKNUVQCI-UHFFFAOYSA-N 393.412 6.350 0 50 GKAA Fc1ccc(-n2ncc3c(C(F)(F)F)cc(-c4ccc(Cl)cc4)nc32)cc1 20615576 JRQMGIHVIJEGKH-UHFFFAOYSA-N 391.755 5.899 0 50 GKAA COc1ccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(C)cc2)C3)cc1 55283703 UBQSMPGRVUYLTH-UHFFFAOYSA-N 389.495 5.074 0 50 GKAA O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1 169876587 WCMMILVIRZAPLE-UHFFFAOYSA-M 385.180 5.927 0 50 GKAA in-vitro Cc1ccc(C(=O)N2N[C@H](c3ccccc3)[C@H]3[C@@H]2[C@H](C(C)C)CC[C@H]3C)cc1 248164265 QOEWZNWAJNTLTO-XNQICQOHSA-N 376.544 5.384 0 50 GKAA COc1ccc2ccccc2c1CN1CCN2CCC[C@H]2[C@@H]1C1CCCCC1 824764616 MWLFQZZXBICIMK-ZCYQVOJMSA-N 378.560 5.077 0 50 GKAA C[C@@H](Oc1ccc(NC(=O)c2cccs2)cc1)C(=O)c1cccc(Cl)c1 993011 BXBQORCTPLZNFQ-CYBMUJFWSA-N 385.872 5.304 0 50 GKAA Cc1sc(NC(=O)CC(c2ccccc2)c2ccccc2)nc1-c1ccccc1 994663 QZOJFIXAYHKDOL-UHFFFAOYSA-N 398.531 6.279 0 50 GKAA CCSc1nnc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)s1 998429 JRWRVANBHWMNBS-OAHLLOKOSA-N 387.555 5.122 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1cccc(-c2nc3ccccc3[nH]2)c1 1110210 OLKGQFJZKSFYKF-UHFFFAOYSA-N 393.899 5.614 0 50 GKAA CCN(C(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1ccccc1C 1212722 CIWYSABCYYFSOV-UHFFFAOYSA-N 389.282 5.932 0 50 GKAA CCCSc1nnc2c(n1)O[C@@H](c1ccccc1Cl)Nc1ccccc1-2 2057176 DVXRJMZTDAWEBK-KRWDZBQOSA-N 384.892 5.197 0 50 GKAA CC(=O)c1cccc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)oc2C)c1 2860876 UXUUKKRDLFQIFT-UHFFFAOYSA-N 388.250 6.017 0 50 GKAA Fc1ccc(Nc2ncc(F)c(Nc3ccc(F)c(Cl)c3)n2)cc1Cl 4753786 XQRHPKQKRNZATB-UHFFFAOYSA-N 385.176 5.688 0 50 GKAA Cc1c(C(=O)OC2CCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccccc1Cl)C2 4911114 FCTYOYVZUZDBRZ-AWEZNQCLSA-N 385.891 5.379 0 50 GKAA CCc1ccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)cc1 7004111 XBYKFQQOVCCMMX-UHFFFAOYSA-N 396.494 5.421 0 50 GKAA O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCCc1ccccc1 17080270 ITSOSNORAZXKSE-UHFFFAOYSA-N 392.549 5.810 0 50 GKAA O=C(O)CC1(CC(=O)Nc2nc(-c3cccc4ccccc34)cs2)CCCC1 17080635 NTUKBUBQQGRBKR-UHFFFAOYSA-N 394.496 5.327 0 50 GKAA COc1cc(CNc2ccc(C(=O)N3CCCC[C@H]3C)cc2)ccc1OC(C)C 170615600 FNEKAHLHJMSJAS-GOSISDBHSA-N 396.531 5.109 0 50 GKAA O[C@@H]1CCC[C@]12CCCN(Cc1ccccc1OCc1ccc(Cl)cc1)C2 1704338090 LRLMJADJBYWHIR-DHIUTWEWSA-N 385.935 5.046 0 50 GKAA CCC(CC)n1nc(CC(F)(F)F)nc1-c1ccn(Cc2ccccc2)c1C 1875348187 IRRIRVDZPYEPLQ-UHFFFAOYSA-N 390.453 5.569 0 50 GKAA CC[C@H](C)n1nc(-c2cc3ccccc3cn2)nc1-c1ccc2ccccc2n1 1875349313 TUKLDJGQDNKGAB-INIZCTEOSA-N 379.467 5.680 0 50 GKAA CSc1ccc(NC(=O)Oc2ccc(C(=O)OCc3ccccc3)cc2)cc1 641346 YBNYSNBREALTLE-UHFFFAOYSA-N 393.464 5.376 0 50 GKAA Cc1c(C)c(CSc2nc3ccccc3[nH]2)c(C)c(C)c1Br 712428 FXAAJTPPPSJUCI-UHFFFAOYSA-N 375.335 5.851 0 50 GKAA C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccc(F)cc1 753339 JQYREBXPZWEONB-JTSKRJEESA-N 390.458 5.183 0 50 GKAA CC(=O)c1c(C)oc2c1cc(O)c1c2c(-c2ccccc2)nn1-c1ccccc1 977921 YXKUXMVOGNCRKX-UHFFFAOYSA-N 382.419 5.655 0 50 GKAA CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)C[C@H](c1ccccc1)C2 1076610 DYPCWDDQCVKBHA-MRXNPFEDSA-N 394.902 5.400 0 50 GKAA O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1Br 1170555 VMXYHCZQLOBACI-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA O=c1oc2ccccc2cc1-c1nnc(Nc2ccc(Cl)cc2Cl)s1 1658215 FOLDCIFIFDZCAM-UHFFFAOYSA-N 390.251 5.362 0 50 GKAA CCCOc1ccc(/C=C/C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1777938 SUDJNBDQFUIVGI-LICLKQGHSA-N 387.479 5.706 0 50 GKAA COc1cccc(OC)c1OCCOc1c(Cl)cc(Cl)cc1Cl 2983792 CKDYFGRMVKKJBF-UHFFFAOYSA-N 377.651 5.122 0 50 GKAA COc1ccc(S(=O)(=O)Nc2ccc(CSc3ccccc3)cc2C)cc1 2990914 NHGWVPAPDOEYLV-UHFFFAOYSA-N 399.537 5.097 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCC[C@H](C)C1 5980013 SGXNIGUTWREWTA-AWEZNQCLSA-N 388.558 5.021 0 50 GKAA O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](O)c1cccc2ccccc12 6344508 HNFNBMNWXYXDJR-QHCPKHFHSA-N 390.375 6.182 0 50 GKAA Cc1nc(S[C@H](C)C(=O)Nc2ccccc2Cl)cc(-c2ccccc2)n1 8654839 ZYINWLLKHPIDLN-CYBMUJFWSA-N 383.904 5.225 0 50 GKAA Cc1csc([C@H](C)N(C)Cc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)n1 12433416 KWQSMZPITYUKES-KRWDZBQOSA-N 388.540 5.702 0 50 GKAA C=C(OC(C)=O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257358872 WVWYUFYNHHQVFI-OKQFDTRBSA-N 398.543 5.494 0 50 GKAA CCN(C[C@H]1CCCO1)C(=O)c1ccc(-c2cc(F)c(C)cc2Cl)cc1 534671699 IJAQNNUOUXOODH-QGZVFWFLSA-N 375.871 5.096 0 50 GKAA O=C1OCCCCCCCC=CCCCCCCCOC(=O)C23CC1(C2)C3 1501071673 CRKLDTRBIGYJJV-UHFFFAOYSA-N 376.537 5.494 0 50 GKAA Cc1nnc(Nc2cccc(Nc3nnc(C)c4ccccc34)c2)c2ccccc12 1025848 SJIKSPJQPPREBP-UHFFFAOYSA-N 392.466 5.677 0 50 GKAA O=C(Nc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2Cl)s1 1193200 DFXKQAIITAERHW-UHFFFAOYSA-N 395.271 5.068 0 50 GKAA Cc1cc(NC(=O)c2ccc(C(C)(C)C)cc2)ccc1NC(=O)c1ccccc1 1210374 RJALNEWWPLVKAL-UHFFFAOYSA-N 386.495 5.797 0 50 GKAA CCOC(=O)c1ccccc1NC(=O)[C@@H](Sc1ccccc1)c1ccccc1 1217503 QBHQUAXBTCDQBQ-NRFANRHFSA-N 391.492 5.335 0 50 GKAA COc1ccccc1COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl 2126319 DZQTWAXYZCCNFS-UHFFFAOYSA-N 392.838 5.701 0 50 GKAA biogenic Cc1c(Cl)cccc1NC(=O)Oc1ccc(C(C)(C)C)cc1Br 2172789 XKBAXWVZNCZSRT-UHFFFAOYSA-N 396.712 6.319 0 50 GKAA O=C(NCc1ccc(Cl)cc1)c1c(Cl)nc(Cl)c(Cl)c1Cl 2192127 JYLUQCKQLVXMPR-UHFFFAOYSA-N 384.477 5.279 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2cc(Br)ccc2Cl)cc1 2964768 WJQDVGQKHMPJEG-UHFFFAOYSA-N 381.701 5.201 0 50 GKAA O=C(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccccc1Cl 4031525 SZWITLWZUWSOPI-UHFFFAOYSA-N 390.895 6.383 0 50 GKAA O=C(CSc1nc2ccccc2s1)NCCC12CC3CC(CC(C3)C1)C2 4451388 ZRYNLBZJWGTABB-UHFFFAOYSA-N 386.586 5.111 0 50 GKAA O=C(Nc1ccc2c(c1)Cc1cc(NC(=O)C3CCCC3)ccc1-2)C1CCCC1 4783704 CTKLVKMXUJDWJF-UHFFFAOYSA-N 388.511 5.515 0 50 GKAA O=C(Nc1cc(-c2nc3ccccc3s2)ccc1Cl)c1cccc(F)c1 5046808 XVNDLTNZGBHBAK-UHFFFAOYSA-N 382.847 6.008 0 50 GKAA C[C@@H](NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12)c1ccncc1 5048684 QZBCUEVUEXOQIT-CYBMUJFWSA-N 393.899 5.503 0 50 GKAA CC(C)C[C@@H]1Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN12 5908370 HEJHROXTSAOEQC-ICSRJNTNSA-N 375.299 5.909 0 50 GKAA CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1CCCC[C@H]1C 5980012 NSYNLOZPUIUBEF-CQSZACIVSA-N 388.558 5.163 0 50 GKAA CCc1ccc(-c2cc(C(=O)Nc3ccncc3)c3cc(Cl)ccc3n2)s1 6570484 LNMUKHYDYAHTGM-UHFFFAOYSA-N 393.899 5.826 0 50 GKAA COc1cc(C)c(-c2nc(CN(C)[C@H](C)c3nc(C)cs3)c(C)o2)cc1C 12590689 YPVGBILIKSDCFC-OAHLLOKOSA-N 385.533 5.233 0 50 GKAA OC1(c2ccc3c(c2)c2c4n3CCN(Cc3ccccc3)[C@@H]4CCC2)CCCC1 57381105 UTSUYWZQSWIKHP-XMMPIXPASA-N 386.539 5.296 0 50 GKAA biogenic O=C(NCCOc1ccc(F)cc1)N1c2ccccc2Sc2ccccc21 71385054 COZDDRZEAFTYMQ-UHFFFAOYSA-N 380.444 5.217 0 50 GKAA Cc1ccc(/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)o1 118913489 MFWNSDZRXMNLKW-FHZULRBVSA-N 382.544 5.266 0 50 GKAA biogenic Cc1c(Cc2ccccc2)/c(=N/O)oc2cc3c(cc12)CCC1(CCCCC1)O3 137488270 DVEHCZNPJRIPFX-LCUIJRPUSA-N 389.495 5.650 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 257350523 YBFVORMYYORQQA-RFBYBFSHSA-N 388.680 7.469 0 50 GKAA COc1c(Cl)ccc(Cl)c1C(=O)Nc1ccc(Br)cc1 633805 QMFUPTWBGQKTAA-UHFFFAOYSA-N 375.049 5.017 0 50 GKAA CCOC(=O)c1ccc(NC(=O)N2CCC(CCCc3ccccc3)CC2)cc1 641425 QZZXPSVHFJXYBX-UHFFFAOYSA-N 394.515 5.130 0 50 GKAA O=C(Cc1cccc2ccccc12)Nc1ccccc1C(=O)Nc1ccccc1 675209 KYUFIFPJYUFNHP-UHFFFAOYSA-N 380.447 5.273 0 50 GKAA CC[C@@H](C)C(=O)N1c2ccc(OC)cc2-c2c(ssc2=S)C1(C)C 856743 MPJLGALDSJCEPA-SNVBAGLBSA-N 379.572 5.842 0 50 GKAA Cc1ccc(C(=O)[C@@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1 2079339 KTEDKAAJDDXNRK-GOSISDBHSA-N 395.458 5.638 0 50 GKAA CC(C)CC(=O)Nc1ccccc1Sc1ncnc2sc3c(c12)CCCC3 2355274 XTIVCRYSWCXMAW-UHFFFAOYSA-N 397.569 5.706 0 50 GKAA CSc1ccccc1NC(=O)CSCc1ccccc1Br 2852332 VLEAEADRPYCRJH-UHFFFAOYSA-N 382.348 5.043 0 50 GKAA S=C(Nc1ccc(CN2CCCCC2)cc1)Nc1cccc(Cl)c1Cl 2856928 HDFDCEHYEHBJDK-UHFFFAOYSA-N 394.371 5.788 0 50 GKAA CSCCOC(=O)c1[nH]c2c(c1C)C(=O)C[C@@H](c1ccc(C(C)(C)C)cc1)C2 4910899 AOEAKRKMGSCYNR-INIZCTEOSA-N 399.556 5.053 0 50 GKAA CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 5513691 JLQUFIHWVLZVTJ-UHFFFAOYSA-N 380.554 5.296 0 50 GKAA in-vitro O=C(Nc1ccc(Oc2ccccc2F)cc1)C1CCN(Cc2ccco2)CC1 14966690 KITYOUYVGUBPLY-UHFFFAOYSA-N 394.446 5.062 0 50 GKAA Cc1c(C(=O)O[C@@H]2CCC[C@@H]2C)[nH]c2c1C(=O)C[C@H](c1ccc(Cl)cc1)C2 17078775 ZNGXSVGJTSHNOL-IOHHAYIISA-N 385.891 5.235 0 50 GKAA COc1ccc(F)c(-c2nc(CN3CCC[C@H](c4ccccc4)C3)c(C)o2)c1 20534574 MWYHHZQJYKGZMG-SFHVURJKSA-N 380.463 5.177 0 50 GKAA Cc1nc(-c2cccc(NC(=O)N3CCC[C@H]3c3c(C)noc3C)c2)cs1 95517682 XDGPBZVPRMRTRJ-SFHVURJKSA-N 382.489 5.092 0 50 GKAA CCCC[Sn](CCCC)(CCCC)c1cnccc1C 169822285 YSTITYJVFYFDAW-UHFFFAOYSA-N 382.180 5.446 0 50 GKAA C[C@H](c1ccco1)N(C(=O)COc1ccc(Cl)c(Cl)c1)c1ccccn1 636502 LYAGAPVAVBYRTA-CYBMUJFWSA-N 391.254 5.155 0 50 GKAA OCc1cc(Cl)c(OCc2cccc3ccccc23)c(Br)c1 1148668 RDPQLNKWPMEAFD-UHFFFAOYSA-N 377.665 5.327 0 50 GKAA O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccc(-c2ccccc2)cc1 1165078 GDYLBLQJAQEOBT-UHFFFAOYSA-N 399.471 5.887 0 50 GKAA COc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1Br 1187644 YTWSBAUDARBLPA-UHFFFAOYSA-N 379.254 5.464 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)c3ccccc3n2)cc1C 2081504 JZKKXBUAGKUUHT-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA COc1cc2c(cc1NC(=O)CCCOc1ccccc1)oc1ccccc12 2857724 MHOALHOHAWYSIQ-UHFFFAOYSA-N 375.424 5.392 0 50 GKAA CC[C@@H](C)c1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1 2858173 PHRNOEKJAXLGGQ-MRXNPFEDSA-N 392.455 5.063 0 50 GKAA COCc1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1-c1ccccc1 2885090 PRSCFJIXLDAERK-UHFFFAOYSA-N 389.402 5.290 0 50 GKAA O=C(NC(=S)Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl 5594447 FSNVVUNBQXCRFE-UHFFFAOYSA-N 375.280 5.273 0 50 GKAA Cc1ccc(-c2nc(CN3CCC[C@@H]3c3nc4ccccc4s3)c(C)o2)s1 12455396 OWRJGKNXQOLBCO-QGZVFWFLSA-N 395.553 5.967 0 50 GKAA O=C(c1ccccc1)[C@@H]1Oc2ccc(Cl)cc2[C@H]2CC(c3ccccc3)=NN12 13616351 PDHQBASMXKWODR-OFNKIYASSA-N 388.854 5.093 0 50 GKAA Cc1n[nH]c(C)c1CCNCc1cc2ccc(Cl)cc2nc1-c1ccsc1 20637838 NBLFHSGOMIQACD-UHFFFAOYSA-N 396.947 5.289 0 50 GKAA O=C(Oc1cccc2cnccc12)c1cn(CCCCCF)c2ccccc12 95803994 VDXHSBSNZLWZEP-UHFFFAOYSA-N 376.431 5.549 0 50 GKAA in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 257350369 WSSZZUWWCXSGKJ-KKHIMQFJSA-N 386.664 7.677 0 50 GKAA COc1ccccc1NC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)oc1C 2859729 GDBQUYMLFPKTBT-UHFFFAOYSA-N 376.239 5.823 0 50 GKAA Cc1cc(OC[C@H](O)CN(C2CCCCC2)C2CCCCC2)ccc1C(C)C 2993205 UNDMHWWTMLFFFS-HSZRJFAPSA-N 387.608 5.826 0 50 GKAA C[C@H](NC(=O)/C=C/c1ccc(Br)cc1)C12CC3CC(CC(C3)C1)C2 4902264 WWRFYCMQYLBFNL-GJZQAXQHSA-N 388.349 5.183 0 50 GKAA C[C@@H]1CCO[P@@](=O)(C(c2ccccc2)(c2ccccc2)c2ccccc2)O1 5672889 QAFHOWGDYORPLY-WINIVTDRSA-N 378.408 5.997 0 50 GKAA COC(=O)c1c(NC(=S)Nc2cccc(O)c2)sc(C)c1-c1ccccc1 17081542 GNEGGHCFQRNSCM-UHFFFAOYSA-N 398.509 5.025 0 50 GKAA COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccccc4)nc32)cc1 20604685 DLSXZKJDULTTQN-UHFFFAOYSA-N 383.373 5.423 0 50 GKAA c1ccc(-c2ncn(Cc3cccnc3)c2-c2ccc(-c3cncnc3)cc2)cc1 65530098 HQPXKDLSCCGDKX-UHFFFAOYSA-N 389.462 5.117 0 50 GKAA Cc1ccccc1C(=O)N1CCOc2c(O)cc(-c3cccc(Cl)c3)cc2C1 67673403 KRFKOWZDFITKJX-UHFFFAOYSA-N 393.870 5.056 0 50 GKAA Cc1cc2n(n1)CCCN(Cc1cc3cccc(C)c3nc1-c1cccs1)C2 72426857 FYNKPZLDFFHTNY-UHFFFAOYSA-N 388.540 5.183 0 50 GKAA Cc1ccc(Br)cc1C(=O)c1ccc(-c2ccc(F)cc2)s1 95933545 DSNLQVKYUASMTN-UHFFFAOYSA-N 375.262 5.856 0 50 GKAA C[C@H](c1ccccc1F)N(C(=O)c1cc(C2CCCC2)n(C)n1)C1CCCC1 2325828673 NXTXXZNLTVSBPW-MRXNPFEDSA-N 383.511 5.363 0 50 GKAA CC(C)=C/C=C\[C@H](C)[C@@H]1CC[C@]2(C)C[C@@H]3[C@@H]4C(=CC[C@H]12)CO[C@]4(O)C[C@@]3(C)O 2332926198 IBUCSLMTZXQXRS-PVFVWUPGSA-N 386.576 5.004 0 50 GKAA Cc1ccc(F)c(NC(=O)c2cnn3c(C(F)F)cc(-c4ccccc4)nc23)c1 1003095 TWUJZZRIRADHQH-UHFFFAOYSA-N 396.372 5.034 0 50 GKAA O=C(Nc1ccc(Br)cc1F)c1ccccc1CCc1ccccc1 1064706 NIFNXUWLHKNQEC-UHFFFAOYSA-N 398.275 5.626 0 50 GKAA Cc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)c(C)c1 1109524 VTISJMCGCDQIAL-UHFFFAOYSA-N 386.826 5.102 0 50 GKAA Cc1cc(Cl)ccc1OCCCC(=O)Nc1cccc(Br)c1 2083882 KBJXRWOTBVVRCM-UHFFFAOYSA-N 382.685 5.209 0 50 GKAA O=c1cc(-c2ccccc2)c2cc(Cl)c(OCc3cccc(F)c3)cc2o1 2946456 UAYQDZHCVMTIJQ-UHFFFAOYSA-N 380.802 5.832 0 50 GKAA CC[C@](C)(OC(=O)c1ccc(Br)cc1)[C@@](C)(CC)c1ccccc1 3132606 WMSRUBHZRHNWHT-SFTDATJTSA-N 389.333 6.143 0 50 GKAA O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(-c2nc3ncccc3o2)cc1 4178520 MHXJQWQRWSMLOF-UHFFFAOYSA-N 387.483 5.435 0 50 GKAA CC(C)c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4OC[C@H]32)cc1 4343842 BMCOQLBJRKTNLQ-CJFMBICVSA-N 385.532 6.786 0 50 GKAA O=C(c1ccco1)N1N=C2/C(=C/c3ccccc3)CCC[C@@H]2[C@@H]1c1ccccc1 5042936 TYNBZYIPYMNZDL-YODYHSALSA-N 382.463 5.716 0 50 GKAA CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@@H]3c2ccc(C)cc2C)cc1 6048150 NMUJKKGXCAMXOY-AZGAKELHSA-N 398.506 5.944 0 50 GKAA C1=C(CCNCc2cc3cc4c(cc3nc2-c2ccsc2)OCO4)CCCC1 12152498 SFBGCOXCXVNJRD-UHFFFAOYSA-N 392.524 5.672 0 50 GKAA Cc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)c(Cl)c1 13331362 BPQPFDADXJUIJW-UHFFFAOYSA-N 386.858 5.293 0 50 GKAA Cc1ccc(-c2nc(CN3CCCC[C@@H]3c3nc4ccccc4[nH]3)c(C)o2)o1 19227287 WNKWQBRKESTFKB-LJQANCHMSA-N 376.460 5.155 0 50 GKAA COC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c1c(C)nn2C(C)C 20602611 WTCKHQJDYICTSE-UHFFFAOYSA-N 378.259 5.081 0 50 GKAA Cc1ccc(C)c(-n2c(=S)[nH]c(=O)c3c(C(F)F)cc(-c4ccco4)nc32)c1 20604231 JKZVBLZYXCSARR-UHFFFAOYSA-N 399.422 5.258 0 50 GKAA OCc1ccc(CN2CCc3c([nH]c4ccccc34)[C@@H]2c2cccc(Cl)c2)o1 20779512 QJVAANAXQFKKPK-QHCPKHFHSA-N 392.886 5.054 0 50 GKAA Clc1ccc(Oc2cccc(CN3CCN(c4ccccc4)CC3)c2)cc1 55543881 AUXIOCVCFGKWCA-UHFFFAOYSA-N 378.903 5.455 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC(=O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 257350368 WSSZZUWWCXSGKJ-IANFTGGKSA-N 386.664 7.677 0 50 GKAA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=CC3 257575349 VUKORTMHZDZZFR-CSODHYAJSA-N 384.648 7.453 0 50 GKAA Clc1cccc(-c2ccc(CN3CCN4CCC[C@H]4[C@@H]3C3CCCCC3)o2)c1 825591133 KIAFMYDTDNKHLL-UPVQGACJSA-N 398.978 5.829 0 50 GKAA CC(C)[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)c1cc(-c2ccccc2)no1 1506417373 IYAALXRMGXZOSS-QHCPKHFHSA-N 385.467 5.219 0 50 GKAA Cc1ccc(S(=O)(=O)N2Cc3ccccc3[C@H](C)CC23CCCCC3)cc1 658474 LDAHAXRSFTWXIK-LJQANCHMSA-N 383.557 5.396 0 50 GKAA O=C(NCC(c1ccccc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1 787453 ZDIOKXVVVZMXKB-UHFFFAOYSA-N 385.294 5.947 0 50 GKAA COc1cc(/C=C/C(=O)Nc2ccccc2Cl)ccc1OCc1ccccc1 953809 XNXPWWPOSLTVTR-WYMLVPIESA-N 393.870 5.580 0 50 GKAA O=[S@@](CC(O)(c1ccccc1)c1ccccc1)c1ccc(Cl)c(Cl)c1 3128437 DWHLEFDGYUBOQT-RUZDIDTESA-N 391.319 5.037 0 50 GKAA CCCOc1ccc(Cc2c(Cl)nc(SC)nc2N2CCCCC2)cc1 3187159 ANYKDVVJYOPKMX-UHFFFAOYSA-N 391.968 5.222 0 50 GKAA O=[S@](CC(O)(c1ccccc1)c1ccccc1)c1c(Cl)cccc1Cl 4002090 JUQNPUVUGMRWSE-VWLOTQADSA-N 391.319 5.037 0 50 GKAA CN(C)C(C)(C)c1nnnn1[C@@H](/C=C\c1ccc(Cl)cc1Cl)C(C)(C)C 12381203 KDNZZDWBTGESGU-SLWQEBJJSA-N 396.366 5.077 0 50 GKAA COc1ccccc1[C@]12Oc3ccccc3[C@H](c3ccccc3)[C@H]1C2(Cl)Cl 252430765 IXHGDEMPARMCEV-BDTNDASRSA-N 397.301 5.919 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CCCC[C@]4(C)[C@@H]3CC[C@]12C 257349089 LJSXUKQWGACPQQ-YDZPJYLRSA-N 388.680 7.613 0 50 GKAA CCc1cc2c(NC[C@@H](c3ccccc3)c3c[nH]c4ccccc34)ncnc2s1 1875341304 OEWQHEBGRBAPLD-FQEVSTJZSA-N 398.535 5.979 0 50 GKAA O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(Br)cc1 717816 DLEVIVSPBANZRH-UHFFFAOYSA-N 395.228 5.103 0 50 GKAA COc1ccc(C(=O)[C@H](OC(=O)c2ccccc2Cl)c2ccccc2)cc1 990830 QDWOMEADNZNOIH-OAQYLSRUSA-N 380.827 5.130 0 50 GKAA O=C(CCCc1ccccc1)Nc1cccc(-c2nnc(-c3ccccc3)o2)c1 1118130 SRCVUAIXJQBYQT-UHFFFAOYSA-N 383.451 5.365 0 50 GKAA O=C(Nc1ccccc1-c1ccccc1NC(=O)c1ccccc1)c1ccccc1 1173364 UTMZPQRNYHLECU-UHFFFAOYSA-N 392.458 5.858 0 50 GKAA CCC(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1 1181232 HNBFQEJALYKRCQ-UHFFFAOYSA-N 394.283 5.025 0 50 GKAA Cc1ccc2nc(-c3ccc(Cl)c(NC(=O)COc4ccccc4)c3)oc2c1 1219023 DCQJIZQHMCAGSI-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CCn1c(SCc2cccc(C(F)(F)F)c2)nc2sc(C)c(C)c2c1=O 2522397 SEFWHPOAQMVLPT-UHFFFAOYSA-N 398.475 5.406 0 50 GKAA Cc1cc(Br)cc(C)c1OCCCCN(C)Cc1ccccc1 2822390 JMKCZDZUEUBVKZ-UHFFFAOYSA-N 376.338 5.357 0 50 GKAA CCCCN(Cc1ccccc1)C(=O)C1CCN(Cc2ccc(Cl)cc2)CC1 4725523 UKQDUMCRTGDGFT-UHFFFAOYSA-N 398.978 5.381 0 50 GKAA O=C(O)c1cc(Br)ccc1OCc1c(Cl)cccc1Cl 11798168 LQNQVDMQHBZRSO-UHFFFAOYSA-N 376.033 5.033 0 50 GKAA CSc1cccc(CN[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)c1 12298920 MCLJYVMLFASZFL-HXUWFJFHSA-N 385.483 5.040 0 50 GKAA CCCCn1c(-c2ccccc2)cn2c(-c3ccccc3)c(-c3ccccc3)nc12 12411008 BAIHKFFQEHNBKJ-UHFFFAOYSA-N 391.518 6.937 0 50 GKAA O=C(O[C@@]12CC[C@@H](C1)[C@@H]1CC[C@@H]3CC[C@H]2[C@@H]13)c1ccc(Br)cc1 257357747 PRAMQQSVETYUPR-PSYXFQNOSA-N 375.306 5.211 0 50 GKAA O=C(OC12CC3CC(CC(C3)C1)C2)c1nn(CCCCCF)c2ccccc12 575598470 FOBFXVSQNAVUMG-UHFFFAOYSA-N 384.495 5.302 0 50 GKAA in-vitro C[C@H](CC1CCC(F)(F)CC1)NCc1ccccc1OCc1ccccc1F 1776005090 ARCZZRLYYJWGRK-QGZVFWFLSA-N 391.477 6.098 0 50 GKAA O=C(Nc1ccc(Cl)cc1)N1CCCC[C@H]1c1cccc(C(F)(F)F)c1 1875305946 NOHJPFLLMRCTRG-KRWDZBQOSA-N 382.813 6.118 0 50 GKAA Fc1ccc(OC2(c3nc([C@H]4Cc5ccc(F)cc54)no3)CCCCC2)cc1 1875343848 WQDMKWKEHFEZSW-IBGZPJMESA-N 382.410 5.274 0 50 GKAA CCOC(=O)c1c(C(C)(C)C)oc2ccc(OCC(=O)c3ccc(F)cc3)cc12 728021 REQPOLCPQDYUKV-UHFFFAOYSA-N 398.430 5.308 0 50 GKAA biogenic Cc1ccc2[nH]c(C)c(CCNC(=O)c3sc4ccccc4c3Cl)c2c1 1080848 CCAZNKXALYRZCS-UHFFFAOYSA-N 382.916 5.625 0 50 GKAA O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1ccc(Cl)cc1 1213515 RURBVQFLRGZYHB-UHFFFAOYSA-N 375.815 5.309 0 50 GKAA O=C(Oc1ccc2cc(-c3ccc(Cl)cc3)c(=O)oc2c1)c1cccs1 2552365 KYTYHNYFQGVELB-UHFFFAOYSA-N 382.824 5.394 0 50 GKAA O=C(COc1c(Cl)cc(Cl)cc1Cl)Nc1ccc(Cl)cc1Cl 4542917 FGFNANAPSVEFME-UHFFFAOYSA-N 399.488 5.971 0 50 GKAA CCCc1ccc([C@H](C)NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1 13320530 XPLXMAYDLWJOCU-LBPRGKRZSA-N 384.829 6.194 0 50 GKAA CC(=O)[C@@H](C(=O)c1ccc(F)cc1)[C@H]1c2ccccc2Oc2ccc(Cl)cc21 38190550 DSIRTSPYAAKFHY-YADHBBJMSA-N 394.829 5.805 0 50 GKAA Fc1c(F)c(F)c2c(c1F)[C@H]1CC[C@H]2C1=C(c1ccccc1)c1ccccc1 101052778 YYUCSIHNIPLLIH-HOTGVXAUSA-N 380.384 6.720 0 50 GKAA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)cn1 118921982 VWKJCCARGYKAHQ-DVQVTGRSSA-N 382.592 5.690 0 50 GKAA Cc1c(Cl)cccc1NC(=S)NCC(c1ccccc1)c1ccccc1 198104264 MRAXZIWAWNSPKZ-UHFFFAOYSA-N 380.944 5.767 0 50 GKAA CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)Nc1nc(-c2ccc(F)cc2)cs1 1775976569 RYQRTJSEVKBKSR-BXUZGUMPSA-N 385.291 5.479 0 50 GKAA Cc1ccc(C)c(NCn2nc(-c3ccc(Cl)c(Cl)c3)oc2=S)c1 639475 HCIVDYMNGJBJPM-UHFFFAOYSA-N 380.300 5.866 0 50 GKAA CCCc1ccc(-c2c(C)sc(NC(=O)c3ccco3)c2C(=O)OCC)cc1 668505 DRNRGDIRYNARBP-UHFFFAOYSA-N 397.496 5.698 0 50 GKAA COc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccccc23)cc1OC 1073684 QBBMDEXMTRHLGL-UHFFFAOYSA-N 390.464 5.233 0 50 GKAA Cc1ccc(C(=O)[C@H](OC(=O)COc2ccccc2C)c2ccccc2)cc1C 1121456 IHMJFGIVRTXDPQ-RUZDIDTESA-N 388.463 5.158 0 50 GKAA O=C(CCSc1ccccc1)Nc1ccc(CSc2ccccc2)cc1 1151460 DQWXZMALCYIDOT-UHFFFAOYSA-N 379.550 6.100 0 50 GKAA O=C(Nc1ccc(NC(=O)OCc2ccccc2)cc1)OCc1ccccc1 1651980 SNFCBVWYMIBEOQ-UHFFFAOYSA-N 376.412 5.184 0 50 GKAA O=C(Nc1c(Cl)cccc1Cl)[C@H](Sc1ccccc1)c1ccccc1 2774022 WQSHLRPXMSSDIC-LJQANCHMSA-N 388.319 6.466 0 50 GKAA CC(=O)Nc1ccc(-c2nnc(SCc3ccc(C(C)(C)C)cc3)n2C)cc1 2835487 MKYMUZPBHYFWBQ-UHFFFAOYSA-N 394.544 5.030 0 50 GKAA CCCOc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)c1 4724511 MTOFPKSKFRWAPG-UHFFFAOYSA-N 388.492 6.004 0 50 GKAA CCOc1ccc2c(c1)[C@H]1CC(c3ccccc3)=NN1[C@H](c1ccc(C)cc1)O2 6048364 FOGRDVGCAFALFO-NOZRDPDXSA-N 384.479 5.636 0 50 GKAA Cc1ccc(-c2cncnc2[C@H]2CCCN(Cc3c(F)ccc(F)c3F)C2)cc1 20326310 ZHRWVWSEADTYIY-KRWDZBQOSA-N 397.444 5.249 0 50 GKAA Cc1ccc(CNCC(O)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 20365327 FNDYZSXDLYDYHL-UHFFFAOYSA-N 386.322 5.328 0 50 GKAA O=C(O)CCCC[C@@H](CCSCc1ccccc1)SCc1ccccc1 43208702 ZYRLHJIMTROTBO-NRFANRHFSA-N 388.598 6.257 0 50 GKAA investigational COc1ccc(CN(Cc2ccc(OC)cc2)[C@H](C)CCc2ccccc2)cc1 44126535 UXYLEYRNMKACDU-OAQYLSRUSA-N 389.539 5.727 0 50 GKAA Cc1cc(-c2ncccc2NC(=O)N2CCC[C@H]2c2csc(C)n2)cs1 333771613 XZTMGOHBEKSRSQ-KRWDZBQOSA-N 384.530 5.252 0 50 GKAA CCn1c(COC(=O)C2(Cc3cccc(C)c3)CCCCC2)nc2ccccc21 1875342796 HJBSZNSFJMZNEX-UHFFFAOYSA-N 390.527 5.601 0 50 GKAA Cc1ccc([C@@H](CC(=O)c2cccc(Br)c2)[C@H]2CCCCC2=O)cc1 624363 WQEREVXFBCSOMD-WOJBJXKFSA-N 399.328 5.873 0 50 GKAA CC(=O)N1c2ccccc2[C@H](N(C(=O)c2ccc(C)cc2)c2ccccc2)C[C@H]1C 828876 GCYCCLLYGCJMGL-KBMIEXCESA-N 398.506 5.528 0 50 GKAA COc1ccc([C@@H](C)NC(=O)c2sc3ccccc3c2Cl)cc1OC 1052158 YBJOGZZVCGNUFU-LLVKDONJSA-N 375.877 5.063 0 50 GKAA CCOc1cc(C)c(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1C(C)C 1112056 DCOCEPWUTBEQBB-ZHZULCJRSA-N 394.540 5.122 0 50 GKAA Cc1ccc(C(=O)[C@@H](OC(=O)COc2ccccc2C)c2ccccc2)cc1C 1121453 IHMJFGIVRTXDPQ-VWLOTQADSA-N 388.463 5.158 0 50 GKAA CCOc1ccccc1[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)Nc2ncnn21 1131533 YOHOXIAXOLRZCY-IAGOWNOFSA-N 389.286 5.130 0 50 GKAA Nc1c(-c2ccccc2)c(COc2ccccc2)nn1-c1nc2ccccc2s1 2842760 OMINSCUSVFMBEY-UHFFFAOYSA-N 398.491 5.310 0 50 GKAA COc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1)oc1ccccc12 3642247 HAWZSBOWWJOPLA-UHFFFAOYSA-N 381.815 5.266 0 50 GKAA CCCCN(Cc1ccco1)C(=O)c1cc2c(=O)[nH]c3ccc(C)cc3c2s1 8828562 YYOSHHWOMLJHCJ-UHFFFAOYSA-N 394.496 5.087 0 50 GKAA COc1ccc2nc(NC(=O)c3c(-c4ccccc4Cl)noc3C)sc2c1 8997180 NINDIKSFSDWLBA-UHFFFAOYSA-N 399.859 5.174 0 50 GKAA CC(C)(C)CC(=O)N1CCC[C@H](C(=O)Nc2cccc(-c3ccc(F)cc3)c2)C1 12432818 LFKCVARIWBOARU-IBGZPJMESA-N 396.506 5.106 0 50 GKAA CCOc1ccc(-c2c(C)[n+]3c(n2-c2ccc(OCC)cc2)CCCCC3)cc1 15685063 AUXWMZJCOLGAIC-UHFFFAOYSA-N 391.535 5.264 0 50 GKAA Cc1ccc2c(c1)C(c1ccccc1)=Nc1ccc(C)cc1C(c1ccccc1)=N2 17729630 DAGDELLGIOVMJB-UHFFFAOYSA-N 386.498 6.955 0 50 GKAA COc1cc(-c2nc(CN(C)[C@@H](C)c3nc(C)sc3C)c(C)o2)ccc1F 19840755 JHVVUJBCSJKHTA-NSHDSACASA-N 389.496 5.064 0 50 GKAA CCC(=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 36371711 QXHDOQVAGZXDIH-YTADRSDNSA-N 386.620 6.322 0 50 GKAA CC(C)(C)OC(=O)NCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1 139456916 VXLBIWFELXCZGX-SFHVURJKSA-N 395.421 5.740 0 50 GKAA C[C@@H]1[C@@H](N[C@@H]2c3ccccc3C(=O)N2[C@@H](C)CCc2ccccc2)CCC[C@H]1C 248051514 BCZVUJXTCZOTIK-IHSMYKGESA-N 390.571 5.577 0 50 GKAA O=C(Nc1ccc(Cl)cc1)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1 631078 HRQNBXPSTGVBRL-UHFFFAOYSA-N 385.250 5.498 0 50 GKAA COc1cc2ccccc2cc1C(=O)Nc1cccc(-c2nc3ncccc3o2)c1 830098 MCWXGTWNXYGPTR-UHFFFAOYSA-N 395.418 5.304 0 50 GKAA COc1ccc(-n2cnc3cc(Nc4nnc(C)c5ccccc45)ccc32)cc1 1026843 FULOWBRTKRPEJM-UHFFFAOYSA-N 381.439 5.029 0 50 GKAA Cc1cccc(-n2c(SCC(=O)c3ccccc3)nnc2-c2ccccc2)c1 1141447 ZMTDNIGZDZOHNQ-UHFFFAOYSA-N 385.492 5.218 0 50 GKAA Cc1ccc(-n2c(SCc3ccccc3)nnc2-c2ccc(Cl)cc2)cc1 1770749 SFPPOTHOVMCBAL-UHFFFAOYSA-N 391.927 6.188 0 50 GKAA O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccccc1Cl 2669385 MPWOCFISRWKCOB-UHFFFAOYSA-N 396.821 5.658 0 50 GKAA CCOC(=O)c1c(-c2cccc(C)c2)csc1NC(=O)c1cccc(F)c1 2760324 GEABXXDDSKIISD-UHFFFAOYSA-N 383.444 5.292 0 50 GKAA CCc1ccc(NC(=O)CSc2ncnc3sc4c(c23)CC[C@H](C)C4)cc1 4342004 KAQCHRGQXZOYEC-ZDUSSCGKSA-N 397.569 5.109 0 50 GKAA Cc1cccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)c1C 6968292 LGGKZYFDZQJPNQ-UHFFFAOYSA-N 388.899 5.150 0 50 GKAA COc1ccc(NC(=O)CC[C@H]2CCCN(CCCc3ccccc3)C2)c(C)c1 11753884 GSVAJSBTMNMUKN-JOCHJYFZSA-N 394.559 5.067 0 50 GKAA COc1ccccc1/C=C/CN1CCC[C@H](c2[nH]ncc2-c2ccc(F)cc2)C1 11911679 CXLZTINPHLPYFT-PDGUBNMISA-N 391.490 5.117 0 50 GKAA O=C(CCC1CCN(Cc2c[nH]nc2C2CCCCC2)CC1)Nc1ccccc1 12301852 UZXLGTPSABWGFO-UHFFFAOYSA-N 394.563 5.088 0 50 GKAA CCC[C@H](NC(=O)Nc1ccc(Cl)cc1F)C12CC3CC(CC(C3)C1)C2 20573084 CNKAKFXQPMYLPA-BAMAOYLXSA-N 378.919 5.986 0 50 GKAA Cc1nn(C)cc1-c1cc(C(F)F)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1 20602939 KQYGAMQCJBLFDG-UHFFFAOYSA-N 399.420 5.330 0 50 GKAA Cc1ccc(CNC(=O)CC[C@@H]2CCCN(Cc3cc4ccccc4s3)C2)o1 23368448 LQQLOTNMGYUJEG-SFHVURJKSA-N 396.556 5.111 0 50 GKAA CC(C)(C)c1cnc(CCC(=O)N(CCc2ccccc2)Cc2ccccc2)o1 170600403 AMHQGLUBMCPZMB-UHFFFAOYSA-N 390.527 5.176 0 50 GKAA COc1cc(/C=C/C(=O)N[C@@H](C)c2ccccc2)ccc1OCc1ccccc1 953803 GEZZVDGAYQOLRG-IDCODDLRSA-N 387.479 5.165 0 50 GKAA O=C1C[C@H](c2cccc(F)c2)SC(N(c2ccccc2)c2ccccc2)=N1 1058170 WNEMCPIYTGLFFT-HXUWFJFHSA-N 376.456 5.725 0 50 GKAA O=C(Nc1ccc(F)cc1F)c1ccc(CSc2ccc(Cl)cc2)cc1 2817721 HEELSINDAFUUNQ-UHFFFAOYSA-N 389.854 6.163 0 50 GKAA CCCCSc1nnc2c(n1)O[C@@H]([C@@H]1CC=C(C)CC1)Nc1ccccc1-2 2915897 BAZAGHRYZHBGOW-BEFAXECRSA-N 382.533 5.308 0 50 GKAA CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21 3799010 SSQJFGMEZBFMNV-PMACEKPBSA-N 386.576 6.224 0 50 GKAA investigational c1ccc2c(c1)O[C@H](C1CCCCC1)N1N=C(c3ccc4ccccc4c3)C[C@@H]21 5740226 QGBHNCUEROOZSZ-AZGAKELHSA-N 382.507 6.290 0 50 GKAA Cc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccc5c(c4)OCO5)=NN32)c(C)c1 6271757 IMUPXHBWFQUCPJ-SQJMNOBHSA-N 398.462 5.274 0 50 GKAA COc1cccc(NC(=O)CCC2CCN(Cc3cccc(SC)c3)CC2)c1 12455345 AKDCQWUBIDLMIK-UHFFFAOYSA-N 398.572 5.048 0 50 GKAA Clc1ccc(CN(CC2CCN(C3CCCC3)CC2)C[C@@H]2CCCO2)s1 12581157 HJPXAPQFGYCZRA-IBGZPJMESA-N 397.028 5.037 0 50 GKAA CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@@H](C(C)(C)O)CC[C@H]32)C1 257350135 UZEXBXSWRSSIFN-HOBFOGFHSA-N 376.581 5.348 0 50 GKAA CC(C)(C)c1ccc([C@@H](NCc2cnc(O)c3ccccc23)C(F)(F)F)cc1 1875357533 KSJVIJNSBDELNQ-LJQANCHMSA-N 388.433 5.631 0 50 GKAA Cc1cc(C)cc([C@@H]2C[C@@H]2C(=O)Nc2cccc(-c3nc4ccccc4s3)c2)c1 2050024907 HGNCPCCDVWOYRP-SFTDATJTSA-N 398.531 6.322 0 50 GKAA CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3ccc(C)cc3C)cc12 638971 GVIYLPOQWWEFOK-UHFFFAOYSA-N 398.462 5.026 0 50 GKAA CC(C)CN(CC(C)C)C(=O)c1cccc(C(=O)N(CC(C)C)CC(C)C)c1 641376 DKRQMXPAANJJPY-UHFFFAOYSA-N 388.596 5.195 0 50 GKAA C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccc(Cl)c(Cl)c1 657358 GNUCALOSSOZNKP-VIFPVBQESA-N 393.097 5.384 0 50 GKAA Cc1ccccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 994684 BNWAIHQWZXKDIG-UHFFFAOYSA-N 378.884 6.177 0 50 GKAA Cc1ccc(SCCC(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1 1115437 XNBJSRUHGYGCNM-UHFFFAOYSA-N 396.556 5.178 0 50 GKAA Cc1cccc(C)c1NC(=O)c1c(NC(=O)C(C)(C)C)sc2c1CC[C@@H](C)C2 1123683 RJKIYRHXEGKFOF-CYBMUJFWSA-N 398.572 5.727 0 50 GKAA Cc1ccc2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1 1167016 ISUJCQSOLFHMQB-UHFFFAOYSA-N 376.843 5.638 0 50 GKAA Brc1ccc2nc(NCc3ccccn3)nc(-c3ccccc3)c2c1 1299978 KTUQCEKCMLRYMS-UHFFFAOYSA-N 391.272 5.066 0 50 GKAA Cc1cccc(COc2cc3oc(=O)cc(-c4ccccc4)c3cc2Cl)c1 1797467 DPJRJRLMWSNNSW-UHFFFAOYSA-N 376.839 6.001 0 50 GKAA C[C@H]1C[C@@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc(Cl)c1 2311881 UROUMQPAZXHIPK-HRAATJIYSA-N 376.887 5.932 0 50 GKAA C[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1cccc2ccccc12 2836016 ZNBMOLYWJZRVHF-CLOONOSVSA-N 392.502 6.432 0 50 GKAA Cc1ccc(C(=O)N(Cc2cccc(OCc3ccccc3F)c2)C2CC2)s1 12450856 AULNAVNXFVUKHL-UHFFFAOYSA-N 395.499 5.579 0 50 GKAA COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(Br)cc1 13321262 PRRKSTWQLPIHGJ-UHFFFAOYSA-N 377.282 5.399 0 50 GKAA CC(C)c1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCCCC4)cc1 17078610 DQHNSRXEPOPJQK-UHFFFAOYSA-N 384.570 5.892 0 50 GKAA Fc1cccc(F)c1CN(Cc1cccnc1)CC1CCN(C2CCCC2)CC1 55271423 FJMIGRBAZMAJRS-UHFFFAOYSA-N 399.529 5.017 0 50 GKAA C[C@H](NC[C@H]1CCCN(C)[C@H]1c1cccs1)c1cc(Cl)c(N)c(Cl)c1 252517867 SYQUINBMOZCMBX-XEKQOVJPSA-N 398.403 5.371 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(CSc2ccccc2)cc1 2088657 BQTRTENTHHNSPO-UHFFFAOYSA-N 399.968 6.363 0 50 GKAA CCCNC(=O)Nc1ccc(-c2ccc(NC(=O)NCCC)c(C)c2)cc1C 2167682 WXBFSXWVVQVKOP-UHFFFAOYSA-N 382.508 5.033 0 50 GKAA Cc1sc(NC(=O)c2cccc(Cl)c2Cl)nc1-c1ccc(F)cc1 2755026 CVYHCYYPTMMHGD-UHFFFAOYSA-N 381.259 5.817 0 50 GKAA CCn1c(C)c(C)c2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)ccc21 2762036 SWJPBPVCRBTWQA-UHFFFAOYSA-N 378.369 5.688 0 50 GKAA CCOC(=O)C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1Cl 3623220 AUAZKIISLWVWOB-LJQANCHMSA-N 387.907 5.062 0 50 GKAA CC[C@]1(C)CC[C@]2(C)[C@H]3CC[C@@]4(C)C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]12C 4532968 RKTOVXAWWQDSMX-NUCYLRBOSA-N 388.636 7.157 0 50 GKAA COc1cc2c(cc1NC(=O)COc1ccc(Cl)cc1C)oc1ccccc12 4704985 HXYSHRJSYCQUOZ-UHFFFAOYSA-N 395.842 5.574 0 50 GKAA CCN(CC)C/C=C/c1c(F)c(F)c(Oc2ccc(OC)cc2)c(F)c1F 5013660 WQOQAHAPPWSXHX-VOTSOKGWSA-N 383.385 5.399 0 50 GKAA Clc1cccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4ccccc4)=NN23)c1 13616361 VMDBPNNUEHBEAV-IRLDBZIGSA-N 395.289 6.236 0 50 GKAA Cc1ccc(Cn2nc(C)c3c(C(F)(F)F)cc(-c4cccs4)nc32)cc1 20605407 BLUAKCAUMFWROE-UHFFFAOYSA-N 387.430 5.844 0 50 GKAA CC(=O)O[C@@H](C(=O)OC[C@@]1(c2ccccc2)CCC(=C(C)C)C1)c1ccccc1 43198737 KYDWEXULNKMZFA-ILBGXUMGSA-N 392.495 5.292 0 50 GKAA Cc1sc2nc(-c3ccc(Cl)s3)nc(O)c2c1-c1ccc(F)cc1 1875303917 SCAUFGCYZWKVBB-UHFFFAOYSA-N 376.865 5.893 0 50 GKAA Cc1c(Nc2nc(-c3ccc(Cl)cc3)cs2)c(=O)n(-c2ccccc2)n1C 1093129 XOAAITMNVBAPLE-UHFFFAOYSA-N 396.903 5.005 0 50 GKAA Cc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)c(C)c1 1108821 QQLPTNWVSUEYPY-UHFFFAOYSA-N 378.859 5.461 0 50 GKAA Cc1ccc(-c2csc(NC(=O)c3ccc(Cl)cc3Cl)n2)c(C)c1 1111889 ASASWYMWRASBCT-UHFFFAOYSA-N 377.296 5.986 0 50 GKAA COc1ccc(C(=O)Nc2ccc(-c3nc4cc(C(C)C)ccc4o3)cc2)cc1 1146253 PHQNLYHBXXPXFQ-UHFFFAOYSA-N 386.451 5.879 0 50 GKAA O=C(/C=C/c1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1 1205655 VQTHBVYGQAFPFR-OVCLIPMQSA-N 376.843 5.244 0 50 GKAA O=C(/C=C/c1ccccc1)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1 1219051 LXFMFNPIRGIYQQ-DHZHZOJOSA-N 375.815 5.195 0 50 GKAA O=c1c(-c2ccccc2Cl)coc2cc(OCc3cccc(Cl)c3)ccc12 1770833 VFSANIICARJZAB-UHFFFAOYSA-N 397.257 6.346 0 50 GKAA biogenic CCCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(F)cc2)cc1 2189896 MQHKONJLXJPWOJ-QFIPXVFZSA-N 376.431 5.386 0 50 GKAA CCc1cccc2c(C(=O)C(F)(F)F)cn(CCOc3ccccc3OC)c12 2837723 XPWNFENLIUHIGX-UHFFFAOYSA-N 391.389 5.036 0 50 GKAA O=C(Cc1ccccc1)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1 2894371 QAIRBAZLTKLVJW-UHFFFAOYSA-N 382.488 5.563 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@@H]3c2cccc(F)c2)cc1 4715907 GSZYCJOQZHGZME-RBBKRZOGSA-N 396.824 5.861 0 50 GKAA COc1ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 4811678 ZWGDBUNMHUYOIW-GMAHTHKFSA-N 390.870 5.591 0 50 GKAA Cc1cc2nc(CN(C)Cc3nc(-c4cc(F)ccc4F)oc3C)[nH]c2cc1C 12457647 QZPDZZZIJQLNLV-UHFFFAOYSA-N 396.441 5.053 0 50 GKAA Cc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)cc1Cl 13330882 MZMUCHKPEYQKQY-UHFFFAOYSA-N 391.327 5.356 0 50 GKAA Cc1ncc(CN2CCc3c([nH]c4ccccc34)[C@H]2c2ccccc2F)s1 14955179 PZDJEEXLVFQWDA-JOCHJYFZSA-N 377.488 5.220 0 50 GKAA Cc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5c(c4)OCO5)=NN23)c(C)c1 25583093 IMUPXHBWFQUCPJ-BWKNWUBXSA-N 398.462 5.274 0 50 GKAA CC[C@@H](F)CCn1cc(C(=O)Oc2cccc3cccnc23)c2ccccc21 96024518 KHHVRLVERWQVQC-QGZVFWFLSA-N 376.431 5.547 0 50 GKAA in-vitro COC1=CC2=CC[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 257347437 HZGAVSXFQLVPQO-AMIPUOLESA-N 398.675 8.168 0 50 GKAA O=C(c1c(Cl)cccc1Cl)N1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1 263639608 ADRNKNURQCSXOY-HTQZYQBOSA-N 394.142 5.196 0 50 GKAA O=C(CSc1nc(-c2ccccc2)cs1)Nc1ccccc1C(F)(F)F 645871 ZXWMIFHOHWHCHH-UHFFFAOYSA-N 394.443 5.560 0 50 GKAA Cc1ccc(-c2csc3ncnc(SCC(=O)c4ccc(F)cc4)c23)cc1 1058090 PAIYDZLYEICSHN-UHFFFAOYSA-N 394.496 5.781 0 50 GKAA Cc1ccc(Cl)cc1N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1 1061142 BKCCTLQHQBPMMF-UHFFFAOYSA-N 398.721 5.309 0 50 GKAA Cc1ccc2nc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)sc2c1 1147050 PECQSLHQOMXOPM-UHFFFAOYSA-N 376.456 5.592 0 50 GKAA O=C(COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl)c1ccccc1 2257093 OCWRFLRYXQFUSA-UHFFFAOYSA-N 390.822 5.375 0 50 GKAA Cc1ccc(-c2cc(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3n2)cc1 2761664 WKYFCIGWIQNRQD-UHFFFAOYSA-N 396.446 5.469 0 50 GKAA C/C=C/c1ccc(OCCCCOc2cccc3ccc(C)nc23)c(OC)c1 2824869 NVEJWIFDPKLLOW-XBXARRHUSA-N 377.484 5.823 0 50 GKAA Cc1cccc(CSCc2nnc(NC(=O)Nc3ccc(C)c(C)c3)s2)c1 9046576 QZTWICUDVHBJGD-UHFFFAOYSA-N 398.557 5.541 0 50 GKAA Cc1ccc([C@@H]2Oc3ccc(Cl)cc3[C@H]3CC(c4cccs4)=NN23)c(C)c1 25582738 AXYUDNSNKSZYPX-KNQAVFIVSA-N 394.927 6.261 0 50 GKAA Fc1cccc(Cl)c1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccccc3)=NN21 25781911 VHRFZXJWYYNVMM-UGKGYDQZSA-N 378.834 5.721 0 50 GKAA C[C@H](NC(=O)Cn1cc(C(=O)C2CCCCC2)c2ccccc21)c1ccccc1 55554113 WWRPZOCVCGEYSP-SFHVURJKSA-N 388.511 5.282 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CCC2=C3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 1501008971 DJNCIOAUQVURTQ-OUQKVNDPSA-N 384.648 7.453 0 50 GKAA O=C(NCCCCc1ccccc1)N[C@H]1C[C@H](c2ccc(C(F)(F)F)cc2)C1 2325866588 QMIPXGRHJWUUFI-KESTWPANSA-N 390.449 5.274 0 50 GKAA CCc1cccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c1 656541 MTOKTTPGCQGLGK-UHFFFAOYSA-N 375.255 5.772 0 50 GKAA CCc1ccccc1Oc1coc2cc(OC(=O)c3cccs3)ccc2c1=O 952082 IISFOSFOIYMJJZ-UHFFFAOYSA-N 392.432 5.428 0 50 GKAA O=C(Cn1cc(C(=O)c2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 1122791 DNZMXIGTPWXCBV-UHFFFAOYSA-N 388.854 5.164 0 50 GKAA Cc1cc(OCC(=O)Nc2ccccc2C(C)(C)C)cc(C)c1Br 1159209 JTDQMUFVEBMQSK-UHFFFAOYSA-N 390.321 5.381 0 50 GKAA COc1ccccc1C(=O)Nc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1 1161520 VXAMASSXMCNYJM-UHFFFAOYSA-N 386.451 5.879 0 50 GKAA O=C(/C=C/c1cc(Br)cs1)Nc1cccc(C(F)(F)F)c1 1190523 ZDLMKPOGJVPQEK-SNAWJCMRSA-N 376.197 5.181 0 50 GKAA CN1CCCC[C@@H]1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 1485260 URKVBEKZCMUTQC-HXUWFJFHSA-N 382.507 5.510 0 50 GKAA biogenic,in-vitro CC[C@@](C)(c1ccccc1)[C@@H](OC(=O)c1cccc(C(=O)O)c1)c1ccccc1 3136887 KUZKJQKIQSRWRK-DHLKQENFSA-N 388.463 5.651 0 50 GKAA CC(=O)c1cccc(NC(=O)c2ccccc2SCc2ccc(F)cc2)c1 3671644 WUTVGXODHTUEEU-UHFFFAOYSA-N 379.456 5.573 0 50 GKAA CCc1ccc([C@@H]2CC(c3c(C)cc(C)[nH]c3=O)=NN2c2ccccc2F)cc1 4625716 MYZLTLNBSNGADO-QFIPXVFZSA-N 389.474 5.049 0 50 GKAA Cc1cccc(NC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2ccccc2)c1C 7004105 UQNPLWFQZNORFF-UHFFFAOYSA-N 396.494 5.475 0 50 GKAA COc1ccc(-c2nc(CN3CCCC[C@H]3c3cccnc3)c(C)o2)cc1C 12297748 QXWKQSLUKJXAQU-NRFANRHFSA-N 377.488 5.089 0 50 GKAA C[C@H]1CCC[C@@H](C)N1C(=O)c1cc(-c2ccccn2)nc2c(Cl)cccc12 17077671 DHZKFJIOYVWIDE-GASCZTMLSA-N 379.891 5.353 0 50 GKAA Clc1ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4ccccc4Cl)=NN32)cc1 19912183 POSXOANVMSYICF-RBBKRZOGSA-N 395.289 6.236 0 50 GKAA Cc1ccccc1CC[C@H]1CCCN(C(=O)c2[nH]c3c(F)cccc3c2C)C1 71775931 VPLAKZCJBFEWIM-GOSISDBHSA-N 378.491 5.409 0 50 GKAA O=C(Oc1cccc2cnccc12)c1cn(CC2CCCCC2)c2ccccc12 95803975 DHMVYHJPXDPMDX-UHFFFAOYSA-N 384.479 5.989 0 50 GKAA in-vitro CC(C)c1cc(C(C)C)c(S(=O)(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c(C(C)C)c1 100804184 ADCVLBMUAVHUHE-BJLQDIEVSA-N 389.605 5.547 0 50 GKAA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1O 118928007 NYSCCTYGRPAGRC-FXOZNTCUSA-N 382.592 5.690 0 50 GKAA C[C@@H]1C(=O)O[C@@H]2CC3=C(CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]3(C)CC[C@@H]1[C@@]23C 2332925090 CYMYBAFVUCGPLA-RABUGWCUSA-N 386.576 5.268 0 50 GKAA CC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccc(Cl)cc3)o2)c1C 709768 HICQCZWPSHRDJE-UHFFFAOYSA-N 386.904 5.810 0 50 GKAA CC1(C)CC(=O)C([C@@H]2C[C@@H](c3ccccc3)OC3=C2C(=O)CC(C)(C)C3)=C(O)C1 834748 ABRCJYCWTUTXKV-JXFKEZNVSA-N 394.511 5.609 0 50 GKAA CC(=O)N(c1ccccc1)[C@H]1C[C@H](C)N(C(=O)c2cccs2)c2ccccc21 851508 VWCPHYQVKIBCQL-KKSFZXQISA-N 390.508 5.281 0 50 GKAA CCc1ccc(-c2cc(C(=O)OCC(=O)c3ccccc3)c3ccccc3n2)cc1 991985 VZHCMHFEPPPPQB-UHFFFAOYSA-N 395.458 5.504 0 50 GKAA Cc1cc(C)c(NC(=O)CSCc2ccc(Br)cc2)c(C)c1 1057100 RIYAWYGUIQNPNI-UHFFFAOYSA-N 378.335 5.246 0 50 GKAA CC(=O)Nc1ccc2nc(NC(=O)c3ccc(-c4ccccc4)cc3)sc2c1 1123468 XKSSUCMHLKWWLN-UHFFFAOYSA-N 387.464 5.174 0 50 GKAA Cc1ccc(-c2nc3cc(NC(=O)c4ccccc4C)ccc3o2)cc1Cl 1145181 UKKALBGWAZHXML-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA COc1ccc(-n2sc3c(c2=S)-c2cc(C)cc(C)c2NC3(C)C)cc1 2063126 ZCCSGPCYVUEFMC-UHFFFAOYSA-N 382.554 6.221 0 50 GKAA Cc1cc(OC(=O)Nc2ccc(Cl)cc2C)c(Br)cc1Cl 2165545 NVVFEVSOSZGHFA-UHFFFAOYSA-N 389.076 5.984 0 50 GKAA Clc1ccc(CSc2nnc(SCc3ccccc3Cl)s2)cc1 2263311 XNVWRPAXZXCVPR-UHFFFAOYSA-N 399.393 6.430 0 50 GKAA Brc1cccc(N2C[C@H](c3ccccc3)C(c3cccs3)=N2)c1 4179083 IIKQJIJBTVEQBZ-QGZVFWFLSA-N 383.314 5.519 0 50 GKAA Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C12CC3CC(CC(C3)C1)C2 4651345 MWCZEDVLDAAFSQ-UHFFFAOYSA-N 397.950 5.357 0 50 GKAA CCC[C@]1(C)Oc2ccc(Cl)cc2[C@@H]2CC(c3ccc(Cl)cc3)=NN21 6274349 XFQLIUQBMLJTPW-ICSRJNTNSA-N 375.299 6.053 0 50 GKAA CC(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 20157536 MEHRZPOPXHACDR-UHFFFAOYSA-N 384.523 5.621 0 50 GKAA Cc1ccc([C@H]2CCCN2C(=O)Nc2ccc(Br)cc2F)cc1 36620442 RRUCDZZUJXVRAI-QGZVFWFLSA-N 377.257 5.266 0 50 GKAA CN(Cc1ccccc1C(F)(F)F)N1C(=O)[C@H](c2ccccc2)c2ccccc21 71767366 ZFFYFVNKOHWGIR-OAQYLSRUSA-N 396.412 5.231 0 50 GKAA COc1cccc2c1O[C@@H](c1cccc(Cl)c1)N1N=C(c3ccco3)C[C@@H]21 169685726 UVQCSEHLSQGITD-UWJYYQICSA-N 380.831 5.184 0 50 GKAA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)CC=CC[C@]4(C)[C@@H]3CC[C@]12C 257349383 NTMARSABAVXUOZ-YDZPJYLRSA-N 386.664 7.389 0 50 GKAA CCCOc1ccc(S(=O)(=O)Oc2ccccc2Cl)c2ccccc12 1775971379 OXJOJPVWMKPOFI-UHFFFAOYSA-N 376.861 5.050 0 50 GKAA CC1(C)C[C@@](C)(c2ccc(Cl)cc2)c2ccccc2N1Cc1ccccc1 1848442403 FAJJFIBJWHMGHG-VWLOTQADSA-N 375.943 6.835 0 50 GKAA Cc1cc(C)c2c(C)c(C(=O)Nc3cc(CN4CCCC4)ccc3C)[nH]c2c1 1875357610 NUPKJOWLCMMYHF-UHFFFAOYSA-N 375.516 5.250 0 50 GKAA O=C(Nc1ccccc1)[C@H]1CC=CC[C@H]1C(=O)N(c1ccccc1)c1ccccc1 754697 CPNPKFIVTVOEGT-BJKOFHAPSA-N 396.490 5.572 0 50 GKAA CCc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccccc3OC)c2c1 993144 JENFFDKHFFVDTN-UHFFFAOYSA-N 382.463 5.725 0 50 GKAA Clc1ccc(OCc2nc3ccccc3n2C[C@@H]2CC2(Cl)Cl)cc1 1128785 ODTSHEOXBDAVJT-LBPRGKRZSA-N 381.690 5.463 0 50 GKAA Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1cccc(Cl)c1 1176834 PXTMVZGCDHJYBJ-UHFFFAOYSA-N 397.261 6.362 0 50 GKAA O=C(O[C@H](C(=O)c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl 2171000 RBBPJKWQRCKVGF-FQEVSTJZSA-N 385.246 5.774 0 50 GKAA Clc1ccc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1 2381299 JUJYLMOJEZTNIG-UHFFFAOYSA-N 389.911 6.151 0 50 GKAA Cc1cccc(C(=O)Oc2c(Sc3ccccc3)c(C)nn2C(C)(C)C)c1 2718553 FBBJOLDHLGYGNW-UHFFFAOYSA-N 380.513 5.625 0 50 GKAA Brc1ccc(CNc2ccc(-c3nc4ncccc4o3)cc2)cc1 4841088 VKCRMWSAMSKFQN-UHFFFAOYSA-N 380.245 5.264 0 50 GKAA Cc1cc(N2CCN(C3c4ccccc4-c4ccccc43)CC2)nc2ccccc12 5007194 FGDZDIARDBXLSX-UHFFFAOYSA-N 391.518 5.435 0 50 GKAA CCc1sc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1Br 6708160 XPTXCSMLHZDHPJ-UHFFFAOYSA-N 392.362 5.168 0 50 GKAA O=C(Nc1nnc(CCc2ccccc2)s1)Nc1ccc(Cl)cc1Cl 9235621 SZTPGLXGETVUCT-UHFFFAOYSA-N 393.299 5.274 0 50 GKAA Cc1cc2cc(C(=O)N3CCC[C@H](C(=O)c4ccc(Cl)cc4)C3)ccc2o1 11720084 ADHLACCATQCJRZ-KRWDZBQOSA-N 381.859 5.130 0 50 GKAA O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl 13320471 RGNJHAOCSHSISF-UHFFFAOYSA-N 386.845 5.697 0 50 GKAA O=C(Nc1ccc(OCc2ccccc2)cc1)c1nc2ccccc2nc1Cl 13365132 MEMLBHIMMYJHNN-UHFFFAOYSA-N 389.842 5.115 0 50 GKAA Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C 38528800 MCVBWDCTVPZBHP-UHFFFAOYSA-N 387.435 5.363 0 50 GKAA O=C(c1ccc2sccc2c1)N1CCC[C@@H]1c1nc2cc(Cl)ccc2[nH]1 91769232 HRKHKNLJSQTFQE-QGZVFWFLSA-N 381.888 5.408 0 50 GKAA Cc1ncc(Cl)c(C(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)n1 151493387 AROCZHULTUUYFF-UHFFFAOYSA-N 399.690 5.121 0 50 GKAA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]21C 257347995 AHWOEMBXZXGDBQ-XTEPJPRDSA-N 396.659 7.619 0 50 GKAA Cc1cc(COc2ccc(-c3cccnc3)cc2Cl)ccc1Br 1875304958 ALYNPNKEXQKVEO-UHFFFAOYSA-N 388.692 6.052 0 50 GKAA O=C(NCC[C@H]1CCc2ccccc2C1)N[C@H]1C[C@H](c2ccc(Cl)cc2)C1 2325866602 RHCNIATWOJVWKG-BSLALVQMSA-N 382.935 5.080 0 50 GKAA COC(=O)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl 625146 QQVQOQJRSJNVTC-UHFFFAOYSA-N 380.252 5.247 0 50 GKAA COc1ccc(-c2nc3ccccc3n2CCOc2ccc(C)cc2)cc1OC 1108760 FWWMTIUSOKSZNE-UHFFFAOYSA-N 388.467 5.108 0 50 GKAA CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 1156662 XFYOYBDPGLKZOH-UHFFFAOYSA-N 393.870 5.151 0 50 GKAA Cc1ccc(Cl)cc1NC(=O)c1cc(-c2ccccc2C)nc2ccccc12 2082044 OYIVGRQRCVTLDO-UHFFFAOYSA-N 386.882 6.424 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(Cl)cc1C(F)(F)F 2998770 ATXOKYLNFJOOCK-UHFFFAOYSA-N 380.218 5.743 0 50 GKAA COC[C@H]1CCCN(Cc2nc(-c3ccc(-c4ccccc4)cc3)oc2C)C1 12055165 QSGYHQDBFLOTGH-IBGZPJMESA-N 376.500 5.175 0 50 GKAA Cc1ccc(C)c([C@@H]2Nc3c(C(=O)O)cc(Cl)cc3[C@H]3[C@H]4CC[C@@H](C4)[C@@H]32)c1 197192002 HKGKAEGOUSTERL-YZGIFAOWSA-N 381.903 5.952 0 50 GKAA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)C(c4cccnc4)=CC[C@H]32)C1 253612519 UVIQSJCZCSLXRZ-FOXANJCZSA-N 391.555 5.969 0 50 GKAA CC1(C)[C@]2(C)CC[C@@]1(C(=O)N(Cc1ccccc1)Cc1ccccc1)CC2=O 723937 PEGKENISTPFJTH-RPBOFIJWSA-N 375.512 5.001 0 50 GKAA Cc1cc2nc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)oc2cc1C 1208226 SMAJNDVNBVIDHQ-UHFFFAOYSA-N 376.843 6.017 0 50 GKAA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(Br)cc1 1234039 PTRWSVWPFJWCFS-UHFFFAOYSA-N 378.575 5.374 0 50 GKAA COc1ccccc1NC(=O)Nc1nnc(-c2ccc(Cl)c(Cl)c2)s1 1251735 SOVZOPFTDRRXKR-UHFFFAOYSA-N 395.271 5.165 0 50 GKAA Cc1ccc(N[C@H]2C[C@@H](C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)cc1 2333804 AAKMQRFRNKSENC-JPYJTQIMSA-N 388.486 6.035 0 50 GKAA Cc1ccc(N[C@@H]2C[C@@H](C)N(C(=O)c3cccc(F)c3)c3ccc(C)cc32)cc1 2333806 AAKMQRFRNKSENC-WZONZLPQSA-N 388.486 6.035 0 50 GKAA CCN(CC)c1ccc(NC(=O)c2cc(Cl)c(OC)c(Cl)c2)c(C)c1 2854558 OPZINAQCIJXTBA-UHFFFAOYSA-N 381.303 5.409 0 50 GKAA O=C(Nc1ccc(Cl)c(Cl)c1)[C@H]1[C@H](c2ccccc2)C1(Cl)Cl 2947994 YEHMDYLWDRNRGB-UONOGXRCSA-N 375.082 5.519 0 50 GKAA O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2c(F)cc(F)cc2s1 4273313 QMIVUDOFLMLOIR-UHFFFAOYSA-N 387.455 5.083 0 50 GKAA CC(C)(C)c1ccc(C(=O)Nc2ccc(-c3nnc(-c4ccco4)o3)cc2)cc1 4827684 KYYRGCKYVSXTEQ-UHFFFAOYSA-N 387.439 5.546 0 50 GKAA Cc1c(C(=O)OC2CCCCCC2)[nH]c2c1C(=O)C[C@@H](c1ccc(Cl)cc1)C2 4910419 MTGFEMCBTYFBCW-INIZCTEOSA-N 399.918 5.769 0 50 GKAA CCCCCC1CCC(c2ccc(NC(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)CC1 5860157 BJWTUGHLGJEZCU-IKJYFWGWSA-N 386.580 6.182 0 50 GKAA OC1=C[C@@]2(CCC1)Oc1ccc(Cl)cc1[C@H]1CC(c3ccc(F)cc3)=NN12 100671137 BMWODHDUVUFOMY-TZIWHRDSSA-N 384.838 5.345 0 50 GKAA Nc1ccc(C(=C(c2ccc(N)cc2)c2ccc(N)cc2)c2ccc(N)cc2)cc1 166753433 JGUVAGVIFMBVCK-UHFFFAOYSA-N 392.506 5.023 0 50 GKAA N#Cc1ccc(-c2cc(-c3ccc(C#N)cc3)cc(-c3ccc(C#N)cc3)c2)cc1 203987528 VSHXHTKJBSJQPD-UHFFFAOYSA-N 381.438 6.303 0 50 GKAA CC(=O)O[C@@H]1CCCC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3C[C@@H](C)[C@]4(C)C(C)=O)[C@@]21C 253502285 BMCREEPJVHSYOD-BOSIKUOJSA-N 386.576 5.722 0 50 GKAA O=C(Nc1nccs1)[C@H](Sc1ccc2ccccc2n1)c1ccccc1 334162610 CMSSBRSIXLSSDU-GOSISDBHSA-N 377.494 5.163 0 50 GKAA O=C(Nc1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)s1)c1cccs1 1775975552 CRAYNTRCTGHMFA-UHFFFAOYSA-N 397.456 5.450 0 50 GKAA Cc1ccccc1-c1noc(COC(=O)Cc2cc3c(ccc4ccccc43)o2)n1 2325852445 GCPGIWHGXFINRF-UHFFFAOYSA-N 398.418 5.230 0 50 GKAA CC(C)c1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc3c(c2)OCO3)cc1 716628 PPPWYHXTDUKEEP-QHCPKHFHSA-N 386.451 5.310 0 50 GKAA O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1ccco1 819778 GJMJHJHQWJTINL-UHFFFAOYSA-N 383.201 5.103 0 50 GKAA CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)cc1 1002553 NQKFERYDSGELAX-YADHBBJMSA-N 391.490 5.110 0 50 GKAA O=C(CSc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 1053880 LFWJRASIGNBYPS-UHFFFAOYSA-N 380.218 5.743 0 50 GKAA COc1cc(C(=S)N2CCCCC2)ccc1OCc1c(F)cccc1Cl 1129905 MMWGIZBPIFWYAQ-UHFFFAOYSA-N 393.911 5.228 0 50 GKAA C[C@H]1CCCN(C(=O)c2ccccc2NC(=O)c2ccc(C(C)(C)C)cc2)C1 1155830 MKLQPBICDUCYBG-KRWDZBQOSA-N 378.516 5.109 0 50 GKAA Cc1cc(SCC(=O)Nc2ccc(SC(F)F)cc2)nc2ccccc12 2860533 GZJLOSMLHLFQCC-UHFFFAOYSA-N 390.480 5.589 0 50 GKAA O=C(NCc1cccs1)c1cc(-c2cccc(Cl)c2)nc2ccccc12 2867622 DTWYXYYIQLRXEQ-UHFFFAOYSA-N 378.884 5.547 0 50 GKAA O=C(Oc1c(Cl)cc(Cl)c2cccnc12)C12CC3CC(CC(C3)C1)C2 5119936 SWGHWRRWHYWJHT-UHFFFAOYSA-N 376.283 5.663 0 50 GKAA Cc1cccc(-c2cccc(NC(=O)[C@H]3CCCN(C4CCSCC4)C3)c2)c1 11998210 QISOLBAFENQBQU-NRFANRHFSA-N 394.584 5.208 0 50 GKAA C[C@H](Nc1ccc(NC(=O)c2snnc2C(C)(C)C)cc1)c1ccccc1 170607947 FGBWARFNLJHKCO-AWEZNQCLSA-N 380.517 5.261 0 50 GKAA Cc1nnc(S[C@@H](C)c2cccc(NC(=O)c3ccccc3)c2)n1C(C)C 488303986 ZLMRMWFSIKYEFQ-HNNXBMFYSA-N 380.517 5.273 0 50 GKAA COC(=O)[C@H](Nc1cccc(COc2ccccc2)c1C)c1ccc(F)cc1 1875268833 DMHPOENDEZRAFI-JOCHJYFZSA-N 379.431 5.039 0 50 GKAA CCCC[C@@H](C)N(C)C(=O)Nc1ccc(Oc2cccc(F)c2)c2ccncc12 1875341535 WVDSHQMBPCBCLC-MRXNPFEDSA-N 395.478 6.209 0 50 GKAA O=C(Nc1cccc(Cl)c1)Nc1ccc(Cl)cc1C(=O)c1ccccc1 640620 AVOBXSMYOJRYQE-UHFFFAOYSA-N 385.250 5.868 0 50 GKAA O=C(c1ccc(COc2ccc3ccccc3c2)o1)N1CCc2ccccc2C1 673154 XISNTUNFZDZZNS-UHFFFAOYSA-N 383.447 5.210 0 50 GKAA CCOC(=O)c1c(-c2cccs2)csc1NC(=O)c1ccccc1F 708643 BSZJRVHEUQBDFH-UHFFFAOYSA-N 375.446 5.045 0 50 GKAA CC(=O)N(CC[C@H](c1ccccc1)[C@@H]1CCOC(C)(C)C1)Cc1ccccc1 856825 KLYJIWGORYQXPF-DNQXCXABSA-N 379.544 5.414 0 50 GKAA O=C(Nc1cccc2ncccc12)c1cccc(-c2cc3ccccc3oc2=O)c1 1065328 YKALAJAAPMSLGZ-UHFFFAOYSA-N 392.414 5.261 0 50 GKAA CCOc1cccc2cc(-c3nnc(Nc4ccc(CC)cc4)s3)c(=O)oc12 1145789 YJHVMNQOSFTBTE-UHFFFAOYSA-N 393.468 5.016 0 50 GKAA O=C(Nc1cccc2ccccc12)Oc1ccc(Cl)cc1Cc1ccccc1 1732648 YKIXUVMKMUUEPX-UHFFFAOYSA-N 387.866 6.695 0 50 GKAA CCOc1ccc2c(=O)c(-c3cccc4ccccc34)c(C(F)(F)F)oc2c1 1770072 LYFZMPLZMLJKHC-UHFFFAOYSA-N 384.353 6.031 0 50 GKAA O=c1c2ccccc2nc(SCc2ccccc2F)n1-c1ccccc1Cl 2170663 GLMJUHDFVYPPNK-UHFFFAOYSA-N 396.874 5.471 0 50 GKAA CC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)OC3CCCCC3)cc2)cc1 4037238 GBXRTKCMLDTEPF-UHFFFAOYSA-N 395.499 5.317 0 50 GKAA Cc1ccc(NC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1Cl 4543208 FCNHVPDZSYCFBQ-UHFFFAOYSA-N 387.951 6.380 0 50 GKAA O=c1c2ccccc2nc(/C=C/c2ccccc2Cl)n1-c1ccccc1Cl 4755513 JENJFJHOTCHNMY-BUHFOSPRSA-N 393.273 5.863 0 50 GKAA Fc1ccc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2O[C@H]3c2ccccc2)cc1 5738274 YKWOYOGIGNHSML-UNMCSNQZSA-N 378.834 5.721 0 50 GKAA CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(Cc3cccc4cnccc34)C2)c1 14956995 HDIOFAAHJBTHLE-JOCHJYFZSA-N 388.511 5.117 0 50 GKAA Fc1cccc(Cl)c1[C@H]1c2[nH]c3ccccc3c2CCN1Cc1cccnc1 20363047 ICJGTKNTFFFRET-QHCPKHFHSA-N 391.877 5.503 0 50 GKAA Brc1ccc2c(c1)C1(CC=CC1)c1cc(Br)ccc1-2 63142576 QPQANYVXSVAJFZ-UHFFFAOYSA-N 376.091 5.828 0 50 GKAA in-vitro COc1cccc2c1O[C@@H](c1ccc(F)c(F)c1)N1N=C(c3ccc(C)o3)C[C@@H]21 169685730 NLDXKOTVXMYGJY-AVRDEDQJSA-N 396.393 5.117 0 50 GKAA 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](C)[C@]2(C)C(C)=O)C1 253503530 CYQDBDOFCYSROZ-LAXTTXKWSA-N 386.576 5.722 0 50 GKAA Cc1cc(C(F)(F)F)c2c(Oc3ccc4sc(C)nc4c3)nsc2n1 1800410830 BVQNJOMNGNMPIY-UHFFFAOYSA-N 381.404 5.729 0 50 GKAA CCOc1cccc2cc(C(=O)Nc3ccccc3-c3ccccc3)c(=O)oc12 1054781 LNRHTWXYHADWHK-UHFFFAOYSA-N 385.419 5.111 0 50 GKAA COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)C[C@@H]21 1204136 CFQPOWRJAPPJEW-NRFANRHFSA-N 398.462 5.238 0 50 GKAA biogenic O=C(Oc1ccc2c(=O)c(-c3ccccc3Cl)coc2c1)c1ccc(F)cc1 1748324 GOIWRVPHTQFCGV-UHFFFAOYSA-N 394.785 5.472 0 50 GKAA biogenic CCC(CC)C(=O)N1c2cc(C)c(C)cc2-c2c(ssc2=S)C1(C)C 1749318 VDJPZCXHXPMKHN-UHFFFAOYSA-N 391.627 6.841 0 50 GKAA COc1ccc(OCCCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 1778198 VRVINVGIFQGGON-UHFFFAOYSA-N 391.467 5.072 0 50 GKAA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Cl)c2C(=O)O)C1 2985481 ATTHJAOCLHVNJL-LLVKDONJSA-N 391.920 5.503 0 50 GKAA COc1ccc([C@]2(C)CCc3oc4ccc(Cl)cc4c3-c3oc(C)cc32)cc1 3846784 AKQYTWNPENOPLR-DEOSSOPVSA-N 392.882 6.915 0 50 GKAA biogenic COc1ccccc1-n1c(/C=C/c2ccc(Cl)cc2)nc2ccccc2c1=O 4557598 HGLQBYRHNNTDPL-NTCAYCPXSA-N 388.854 5.218 0 50 GKAA Cc1ccc(NC(=O)c2sc3ncnc(N(C)C4CCCCC4)c3c2C)cc1 8607116 HJLFIZGPBCCFCM-UHFFFAOYSA-N 394.544 5.329 0 50 GKAA Cc1ccc(NC(=O)c2cccc(-c3ccccn3)c2C)c(Br)c1 165359037 YRYOLCKXCAAERG-UHFFFAOYSA-N 381.273 5.380 0 50 GKAA Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1 231391755 BBVORAZSFSZSKG-UHFFFAOYSA-N 392.528 5.065 0 50 GKAA C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCC(=O)O 253507400 BQOYUBWEBGKHDA-JMFNMADFSA-N 376.537 5.196 0 50 GKAA O=C(NCCCCc1ccccc1)N[C@@H]1CCC[C@@H](c2ccc(Cl)cc2)C1 2325866508 NRSFICLHLINQAG-IFMALSPDSA-N 384.951 5.688 0 50 GKAA Clc1ccc(-c2csc3ncnc(NCc4ccc5c(c4)OCO5)c23)cc1 951372 NFKIOXREGOEGIY-UHFFFAOYSA-N 395.871 5.353 0 50 GKAA Clc1ccccc1-c1nnc(SC[C@@H]2CCCCO2)n1-c1ccccc1 1049318 YHJIRFSZIDYLQE-INIZCTEOSA-N 385.920 5.249 0 50 GKAA CCOc1ccc(-c2cc(C(=O)Nc3ccc(C)cn3)c3ccccc3n2)cc1 1113346 RYIQBKFBAWJXII-UHFFFAOYSA-N 383.451 5.256 0 50 GKAA Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1 1216513 WKMYRABSTSFCBR-UHFFFAOYSA-N 392.842 5.474 0 50 GKAA CC1(C)C[C@@H](n2c(=S)[nH]c3c(c2=O)C2(CCCC2)Cc2ccccc2-3)CCO1 1252195 FYOXBDIIJPHVCM-INIZCTEOSA-N 396.556 5.071 0 50 GKAA CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(C)cc2)n2c(nc3ccccc32)N1 4632167 GYSUOACBVOLLBB-HSZRJFAPSA-N 394.478 5.272 0 50 GKAA CCc1ccc(C2(c3ccc(CC)cc3)C[C@@H]2C(=O)Nc2nccs2)cc1 5101626 QYGYAAYDHSXCPM-HXUWFJFHSA-N 376.525 5.213 0 50 GKAA CCC(CC)[C@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1 13675264 SNFYYXUGUBUECJ-HXUWFJFHSA-N 377.517 5.657 0 50 GKAA investigational CC(C)=CCC[C@H](C)OCCOc1ccc(S(=O)(=O)c2ccccc2)cc1 45071661 DYZFZXVVZCXNDO-IBGZPJMESA-N 388.529 5.050 0 50 GKAA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@H]5C[C@]4(CO5)[C@H]3CC[C@@]21C 118915754 CAFQTADKAGPOOJ-LOPHSMOUSA-N 386.664 7.487 0 50 GKAA CC(=O)c1ccc(NC(=O)N2CCCC[C@H]2c2cccc(C(F)(F)F)c2)cc1 469026394 OXJAJNCCBBAERE-IBGZPJMESA-N 390.405 5.667 0 50 GKAA