smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 ZINC000002934332 562926152 /nfs/dbraw/zinc/92/61/52/562926152.db2.gz OBLLTBUYKVHMMX-XXBNENTESA-N 0 0 451.320 4.857 1 10 JJCFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000002936923 562926378 /nfs/dbraw/zinc/92/63/78/562926378.db2.gz KVUIWDVVORHZSS-WMZHIEFXSA-N 0 0 469.310 4.996 1 10 JJCFRN O=[N+]([O-])[C@@H]1[C@@H](c2ccc(O)c(O)c2)N(Cc2cccnc2)CC[C@H]1c1ccccc1Br ZINC000013521619 562971029 /nfs/dbraw/zinc/97/10/29/562971029.db2.gz NMYPTUIZBNECAG-NMNUPHIUSA-N 0 0 484.350 4.631 1 10 JJCFRN O=[N+]([O-])[C@H]1[C@@H](c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1 ZINC000013521608 562971071 /nfs/dbraw/zinc/97/10/71/562971071.db2.gz NMYPTUIZBNECAG-YSZBQJHXSA-N 0 0 484.350 4.631 1 10 JJCFRN CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(O)c(O)c2)[C@H]1O ZINC000013673038 562982843 /nfs/dbraw/zinc/98/28/43/562982843.db2.gz GISZLLJHTNRSSX-JWQCQUIFSA-N 0 0 475.651 4.811 1 10 JJCFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@@H](C(=O)OC)c1ccccc1 ZINC000013732406 562985312 /nfs/dbraw/zinc/98/53/12/562985312.db2.gz GBGLYOQUQCNAPY-AREMUKBSSA-N 0 0 454.574 4.936 1 10 JJCFRN CN(Cc1ccccc1)c1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000015937482 563012386 /nfs/dbraw/zinc/01/23/86/563012386.db2.gz POIQBGVSGLMIOL-RUZDIDTESA-N 0 0 496.567 4.660 3 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000026159115 563022619 /nfs/dbraw/zinc/02/26/19/563022619.db2.gz CEBJRALEHNRCPE-XMMPIXPASA-N 0 0 476.448 4.878 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000026160618 563022795 /nfs/dbraw/zinc/02/27/95/563022795.db2.gz FZDZMKLACAFRFJ-XMMPIXPASA-N 0 0 476.448 4.878 1 10 JJCFRN CC[C@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171224 563023291 /nfs/dbraw/zinc/02/32/91/563023291.db2.gz OGNLUKZPJQSXAY-SBUREZEXSA-N 0 0 456.030 4.793 1 10 JJCFRN CC[C@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171215 563023303 /nfs/dbraw/zinc/02/33/03/563023303.db2.gz OGNLUKZPJQSXAY-GAJHUEQPSA-N 0 0 456.030 4.793 1 10 JJCFRN CCOC(=O)Nc1cc(CO)cc(Nc2c3cccc(C)c3nc3c(C(=O)NC)cccc32)c1 ZINC000027524472 563045390 /nfs/dbraw/zinc/04/53/90/563045390.db2.gz LNUSGCBJTOKNKY-UHFFFAOYSA-N 0 0 458.518 4.860 1 10 JJCFRN COc1cccc2c1nc1c(OC)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027728020 563050568 /nfs/dbraw/zinc/05/05/68/563050568.db2.gz PHPOYCGPGRDAQO-UHFFFAOYSA-N 0 0 466.563 4.586 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2csc(C)c2)c(F)c1 ZINC000034663082 563114610 /nfs/dbraw/zinc/11/46/10/563114610.db2.gz MOCBYCDTKLLAID-IYBDPMFKSA-N 0 0 489.638 4.859 1 10 JJCFRN CC(C)Cn1c2ccc(Nc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036411318 563130003 /nfs/dbraw/zinc/13/00/03/563130003.db2.gz AEULIVPVIDOLIN-UHFFFAOYSA-N 0 0 477.572 4.727 1 10 in-man JJCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1CSc1cccc(OC)c1 ZINC000040981165 563162543 /nfs/dbraw/zinc/16/25/43/563162543.db2.gz CAIXTFHWYUTIDZ-UHFFFAOYSA-N 0 0 479.558 4.671 1 10 JJCFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2O)N=C(SCc2ccccc2)N1 ZINC000049053666 563200255 /nfs/dbraw/zinc/20/02/55/563200255.db2.gz QZKXCRWQSNLJQJ-QHCPKHFHSA-N 0 0 490.541 4.852 1 10 JJCFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 ZINC000002934331 562926175 /nfs/dbraw/zinc/92/61/75/562926175.db2.gz OBLLTBUYKVHMMX-WMZHIEFXSA-N 0 0 451.320 4.857 1 10 JJCFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(Br)c2)N1 ZINC000002934958 562926230 /nfs/dbraw/zinc/92/62/30/562926230.db2.gz NGBWNIZBOWNBIS-WMZHIEFXSA-N 0 0 451.320 4.857 1 10 JJCFRN COc1ccccc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)N1 ZINC000002934401 562926244 /nfs/dbraw/zinc/92/62/44/562926244.db2.gz APDYXZYEOWYUSC-DVECYGJZSA-N 0 0 481.346 4.866 1 10 JJCFRN CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH+]3CCCCC3)c2)c(Cl)c1Cl ZINC000029333031 563100659 /nfs/dbraw/zinc/10/06/59/563100659.db2.gz ISLYYIYIYXDONA-UHFFFAOYSA-N 0 0 466.361 4.858 1 10 JJCFRN O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c1cccc2S(=O)(=O)Nc1ccccc1 ZINC000034074711 563112079 /nfs/dbraw/zinc/11/20/79/563112079.db2.gz AGRYROVEUZEKND-FYWRMAATSA-N 0 0 460.511 4.704 1 10 JJCFRN O=C(COc1ccccc1)N[C@@H](c1ccccc1[N+](=O)[O-])c1cc(Cl)c2cccnc2c1O ZINC000040412047 563140852 /nfs/dbraw/zinc/14/08/52/563140852.db2.gz SCOSGHHZRROAJY-QFIPXVFZSA-N 0 0 463.877 4.787 1 10 JJCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1CSc1ccc(F)c(F)c1 ZINC000040859917 563149832 /nfs/dbraw/zinc/14/98/32/563149832.db2.gz AWUNSHQUKDVPGZ-UHFFFAOYSA-N 0 0 485.512 4.941 1 10 JJCFRN CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(c5ccccc5)CC4)c3[nH]2)cc1 ZINC000049047565 563199625 /nfs/dbraw/zinc/19/96/25/563199625.db2.gz YRFSJKATAFOKCA-UHFFFAOYSA-N 0 0 477.410 4.780 1 10 JJCFRN O=C1CS[C@H](c2ccc(O)cc2O)N1c1nnc(Cn2c3ccccc3c3ccccc32)s1 ZINC000053276542 563205508 /nfs/dbraw/zinc/20/55/08/563205508.db2.gz HPSADHVHLFNXND-HSZRJFAPSA-N 0 0 474.567 4.884 1 10 JJCFRN COc1cc(CC[C@@H](O)CC(=O)CCc2cc(O)c(O)c(OCCCC(C)C)c2)ccc1O ZINC000085625904 291544954 /nfs/dbraw/zinc/54/49/54/291544954.db2.gz NSBRFLJHJILIEX-HXUWFJFHSA-N 0 0 460.567 4.513 1 10 biogenic,in-vitro JJCFRN Oc1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(F)c2)N1 ZINC000002935192 562926213 /nfs/dbraw/zinc/92/62/13/562926213.db2.gz OVQWOZGGZADSQK-WMZHIEFXSA-N 0 0 469.310 4.996 1 10 JJCFRN Oc1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(F)c2)N1 ZINC000002935194 562926295 /nfs/dbraw/zinc/92/62/95/562926295.db2.gz OVQWOZGGZADSQK-CVDCTZTESA-N 0 0 469.310 4.996 1 10 JJCFRN COc1ccc(Br)cc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2ccccc2O)N1 ZINC000002936770 562926361 /nfs/dbraw/zinc/92/63/61/562926361.db2.gz WJYDXZQCIALVDS-DVECYGJZSA-N 0 0 481.346 4.866 1 10 JJCFRN Cc1ccc(NC(=O)NCc2ccc(N(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000028395254 563063799 /nfs/dbraw/zinc/06/37/99/563063799.db2.gz VJZRVVINHMSYSJ-UHFFFAOYSA-N 0 0 453.550 4.978 1 10 JJCFRN COc1ccc(NCCCCNC(=O)OCc2ccccc2)c2c1C(=O)c1ccccc1C2=O ZINC000028770771 563079162 /nfs/dbraw/zinc/07/91/62/563079162.db2.gz IMRXJUMUTSEHEA-UHFFFAOYSA-N 0 0 458.514 4.589 1 10 JJCFRN C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)NCc2ccc(N(C)C)cc2)C1 ZINC000029044061 563092120 /nfs/dbraw/zinc/09/21/20/563092120.db2.gz BZDPJFUSQUKRPG-CALCHBBNSA-N 0 0 487.442 4.955 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccc(C)s2)cc1F ZINC000034637897 563114341 /nfs/dbraw/zinc/11/43/41/563114341.db2.gz SBEBXIWVGHBOSL-IYBDPMFKSA-N 0 0 489.638 4.859 1 10 JJCFRN O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)Cc3ccccc3)ccc1C2=O ZINC000040933148 563156736 /nfs/dbraw/zinc/15/67/36/563156736.db2.gz YFLLPGICLQVMIU-UHFFFAOYSA-N 0 0 474.516 4.824 1 10 in-vivo JJCFRN Cc1c(C)c(NS(=O)(=O)c2ccc(F)cc2)c(C)c(C)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000042888762 563163369 /nfs/dbraw/zinc/16/33/69/563163369.db2.gz HVKXJHXFQZJUJJ-UHFFFAOYSA-N 0 0 480.558 4.800 1 10 JJCFRN CCc1nc2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061905255 563210275 /nfs/dbraw/zinc/21/02/75/563210275.db2.gz HJHXBBAMTSKTNX-UHFFFAOYSA-N 0 0 487.604 4.869 3 10 JJCFRN COc1c(O)c(O)cc2c1C=C[C@H]1[C@H](O)C[C@H](CCc3ccc(O)c(CCC(C)C)c3)O[C@H]21 ZINC000085596407 291544432 /nfs/dbraw/zinc/54/44/32/291544432.db2.gz CJZULQRGPKBCAY-KMUUZFRCSA-N 0 0 454.563 4.867 1 10 biogenic,in-vitro JJCFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1 ZINC000002934335 562926158 /nfs/dbraw/zinc/92/61/58/562926158.db2.gz OBLLTBUYKVHMMX-CVDCTZTESA-N 0 0 451.320 4.857 1 10 JJCFRN COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(Cl)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000013473841 562966470 /nfs/dbraw/zinc/96/64/70/562966470.db2.gz HXPCCQKRJWXBKD-QQJYNPJZSA-N 0 0 495.915 4.576 1 10 JJCFRN O=C(Cc1ccccc1)Oc1cccc2c1C(=O)c1cccc(OC(=O)Cc3ccccc3)c1C2=O ZINC000013558884 562974451 /nfs/dbraw/zinc/97/44/51/562974451.db2.gz PYZZQBHZAFKQHT-UHFFFAOYSA-N 0 0 476.484 4.758 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026147722 563022337 /nfs/dbraw/zinc/02/23/37/563022337.db2.gz KSKWYEHABWOAAB-DEOSSOPVSA-N 0 0 475.555 4.590 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cc(Cl)ccc2Cl)CC1 ZINC000026159108 563022617 /nfs/dbraw/zinc/02/26/17/563022617.db2.gz CEBJRALEHNRCPE-DEOSSOPVSA-N 0 0 476.448 4.878 1 10 JJCFRN CC[C@@H](C)c1cc(C)c2c(c1O)[C@@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171219 563023327 /nfs/dbraw/zinc/02/33/27/563023327.db2.gz OGNLUKZPJQSXAY-HXOBKFHXSA-N 0 0 456.030 4.793 1 10 JJCFRN CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)c(OC)c1 ZINC000026935445 563037466 /nfs/dbraw/zinc/03/74/66/563037466.db2.gz BCPPFWWVLOMAOB-UHFFFAOYSA-N 0 0 452.492 4.810 1 10 JJCFRN CNC(=O)c1cccc2c1nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1NC ZINC000029472047 563104632 /nfs/dbraw/zinc/10/46/32/563104632.db2.gz FSPJIJUSXMUZEX-UHFFFAOYSA-N 0 0 483.981 4.558 1 10 JJCFRN COc1ccc2c(c1)/C(=C\c1c(-c3cc(OC)ccc3OC)nc3sc(C)cn13)C(=O)N2C ZINC000040422089 563141785 /nfs/dbraw/zinc/14/17/85/563141785.db2.gz KRKGARCBNUBNMN-LDADJPATSA-N 0 0 461.543 4.914 1 10 JJCFRN Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049089609 563201930 /nfs/dbraw/zinc/20/19/30/563201930.db2.gz MIBCWCWMMIUCQK-XMMPIXPASA-N 0 0 458.587 4.777 1 10 JJCFRN Nc1ccc(CCC(=O)Oc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)cc1 ZINC000053243703 563205378 /nfs/dbraw/zinc/20/53/78/563205378.db2.gz DDBWPJQJRZDACZ-UHFFFAOYSA-N 0 0 454.404 4.626 1 10 JJCFRN CC1(C)O[C@@H]2c3ccccc3C(=O)C(=O)[C@H]2[C@@H]1Nc1ccc(Br)cc1Br ZINC000058480538 563206545 /nfs/dbraw/zinc/20/65/45/563206545.db2.gz WSVMBURZMWMWQM-LZQZEXGQSA-N 0 0 479.168 4.924 1 10 JJCFRN O=C1c2ccccc2C(=O)C12O[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 ZINC000003974230 194367986 /nfs/dbraw/zinc/36/79/86/194367986.db2.gz SJMOHJFCZHUNAC-NJDAHSKKSA-N 0 0 492.314 4.689 1 10 investigational JJCFRN COc1ccc(OC)c2sc(N3C(=O)/C(=C/c4ccc(O)c(OC)c4)N=C3c3ccccc3)nc21 ZINC000006019439 562936499 /nfs/dbraw/zinc/93/64/99/562936499.db2.gz MOIZUZOHGFZSGR-LGMDPLHJSA-N 0 0 487.537 4.862 1 10 JJCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(OC)c2nc2c(OC)cccc21 ZINC000026849519 563037295 /nfs/dbraw/zinc/03/72/95/563037295.db2.gz FEPDDXKHMWVXOZ-UHFFFAOYSA-N 0 0 453.520 4.529 1 10 JJCFRN CCOC(=O)Nc1cc(CO)cc(Nc2c3cccc(OC)c3nc3c(C(=O)NC)cccc32)c1 ZINC000027524962 563045489 /nfs/dbraw/zinc/04/54/89/563045489.db2.gz WSFTXFLCWLPFNI-UHFFFAOYSA-N 0 0 474.517 4.561 1 10 JJCFRN CC(C)Oc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccccn2)s1 ZINC000029124733 563094480 /nfs/dbraw/zinc/09/44/80/563094480.db2.gz JGPXCOUNLWQNDR-HDICACEKSA-N 0 0 486.663 4.585 1 10 JJCFRN CCN(CC)C(=O)N1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc43)ccc2O)CC1 ZINC000029239528 563099320 /nfs/dbraw/zinc/09/93/20/563099320.db2.gz ARBRQCGIQVHMFV-UHFFFAOYSA-N 0 0 468.001 4.917 1 10 JJCFRN CNc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(OC)c2nc2c(OC)cccc21 ZINC000029472038 563104655 /nfs/dbraw/zinc/10/46/55/563104655.db2.gz KTINWPIGXZDDFW-UHFFFAOYSA-N 0 0 452.536 4.562 1 10 JJCFRN CN(CC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1 ZINC000040898533 563154321 /nfs/dbraw/zinc/15/43/21/563154321.db2.gz CBUQIOYQSSZVDA-HSZRJFAPSA-N 0 0 476.920 4.844 1 10 JJCFRN O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O ZINC000040933723 563156949 /nfs/dbraw/zinc/15/69/49/563156949.db2.gz LBWKSAOORAPGFH-QFIPXVFZSA-N 0 0 463.877 4.787 1 10 JJCFRN CCC(=Cc1[o+]c2ccc(OC)cc2n1C)C=C1Sc2ccccc2N1CCCS(=O)(=O)[O-] ZINC000002913661 194169119 /nfs/dbraw/zinc/16/91/19/194169119.db2.gz BOFHDMZYLSGIHY-UHFFFAOYSA-O 0 0 487.623 4.791 3 10 JJCFRN COc1cc(CC[C@H]2C[C@@H](OC(C)=O)C[C@@H](c3cc(O)c(O)c(OC4CCCC4)c3)O2)ccc1O ZINC000085597285 560062972 /nfs/dbraw/zinc/06/29/72/560062972.db2.gz KDRVFDQLTPBYHV-IMSXRSKXSA-N 0 0 486.561 4.918 1 10 biogenic,in-vitro JJCFRN COc1cccc(C(=O)N[C@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)c1 ZINC000000890472 562919433 /nfs/dbraw/zinc/91/94/33/562919433.db2.gz XBRTYHPZURCAFS-JOCHJYFZSA-N 0 0 462.889 4.851 1 10 JJCFRN COc1ccccc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2O)N1 ZINC000002934399 562926206 /nfs/dbraw/zinc/92/62/06/562926206.db2.gz APDYXZYEOWYUSC-NTKDMRAZSA-N 0 0 481.346 4.866 1 10 JJCFRN COc1ccccc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)N1 ZINC000002934403 562926219 /nfs/dbraw/zinc/92/62/19/562926219.db2.gz APDYXZYEOWYUSC-YADARESESA-N 0 0 481.346 4.866 1 10 JJCFRN COc1ccccc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2O)N1 ZINC000002934406 562926241 /nfs/dbraw/zinc/92/62/41/562926241.db2.gz APDYXZYEOWYUSC-CYFREDJKSA-N 0 0 481.346 4.866 1 10 JJCFRN CN(C)c1ccc(CNC(=O)CCCN2c3cc(Cl)ccc3Oc3ncccc3C2=O)cc1 ZINC000008590544 562942642 /nfs/dbraw/zinc/94/26/42/562942642.db2.gz VHNNENHQZISKMS-UHFFFAOYSA-N 0 0 464.953 4.650 1 10 JJCFRN CCc1nc2c(nc(C)cc2C)n1Cc1ccc2c(c1)CCN2[C@H](C(=O)OC)c1ccccc1 ZINC000013732409 562985334 /nfs/dbraw/zinc/98/53/34/562985334.db2.gz GBGLYOQUQCNAPY-SANMLTNESA-N 0 0 454.574 4.936 1 10 JJCFRN Cc1ccc(N2C(=O)C3(CCCC3)C(=O)N2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1 ZINC000013809147 562995528 /nfs/dbraw/zinc/99/55/28/562995528.db2.gz VRAOAOLBLVQLSK-UHFFFAOYSA-N 0 0 478.556 4.693 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cc(Cl)cc(Cl)c2)CC1 ZINC000026159082 563022670 /nfs/dbraw/zinc/02/26/70/563022670.db2.gz BLNGWPPSNPVYKG-DEOSSOPVSA-N 0 0 476.448 4.878 1 10 JJCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc21 ZINC000026851544 563037300 /nfs/dbraw/zinc/03/73/00/563037300.db2.gz GKCKJTXXAWXZFL-UHFFFAOYSA-N 0 0 452.492 4.728 1 10 JJCFRN COc1cccc2c1nc1cc(F)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027731950 563050808 /nfs/dbraw/zinc/05/08/08/563050808.db2.gz UCBFPAOKMFUREY-UHFFFAOYSA-N 0 0 454.527 4.717 1 10 JJCFRN O=C1NC(=S)S[C@H]1Cc1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccco1 ZINC000028822905 563081500 /nfs/dbraw/zinc/08/15/00/563081500.db2.gz MPBPBXPKMGLWFV-AWEZNQCLSA-N 0 0 469.535 4.835 1 10 JJCFRN COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(N)cc1 ZINC000029062485 563094008 /nfs/dbraw/zinc/09/40/08/563094008.db2.gz QCTGONDFZARDIP-UHFFFAOYSA-N 0 0 463.331 4.848 1 10 JJCFRN CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S ZINC000029130865 563097057 /nfs/dbraw/zinc/09/70/57/563097057.db2.gz WXNRXUHWSQQHIN-XIDKLXSXSA-N 0 0 476.417 4.825 1 10 JJCFRN CCCn1c2ccc(NC(=O)OC(C)C)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000034947325 563117671 /nfs/dbraw/zinc/11/76/71/563117671.db2.gz OUAZADMJAQLGBI-UHFFFAOYSA-N 0 0 471.561 4.904 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cc(C)cs2)s1 ZINC000035985373 563121722 /nfs/dbraw/zinc/12/17/22/563121722.db2.gz CBHLJOHGEIUFNY-IYBDPMFKSA-N 0 0 477.677 4.781 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2csc(C)c2)cc1 ZINC000038269916 563133663 /nfs/dbraw/zinc/13/36/63/563133663.db2.gz CBERZDKZIZGNMF-CALCHBBNSA-N 0 0 471.648 4.720 1 10 JJCFRN C[C@H](Nc1nc2c(ncn2CCc2ccc(N)cc2)c(Nc2cccc(N)c2)n1)c1cccc(N)c1 ZINC000040933795 563157074 /nfs/dbraw/zinc/15/70/74/563157074.db2.gz JYJBNZCNQNHHKL-KRWDZBQOSA-N 0 0 479.592 4.732 1 10 JJCFRN Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000045259018 563183017 /nfs/dbraw/zinc/18/30/17/563183017.db2.gz CNVBJLVGBFTFMZ-OCOZRVBESA-N 0 0 461.434 4.958 1 10 JJCFRN CCOCCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049792909 563203928 /nfs/dbraw/zinc/20/39/28/563203928.db2.gz ASSVMZXJIAJLTL-XMMPIXPASA-N 0 0 484.600 4.815 1 10 JJCFRN NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015936217 563012032 /nfs/dbraw/zinc/01/20/32/563012032.db2.gz HGCLRHGTZWIYNV-DEOSSOPVSA-N 0 0 488.588 4.794 3 10 JJCFRN O=C1c2ccc(OCCN3CCCCC3)cc2C(=O)[C@]12c1ccc(O)cc1C=C2c1ccc(O)cc1 ZINC000028760198 563078146 /nfs/dbraw/zinc/07/81/46/563078146.db2.gz HSKXJPNHMGUVPL-PMERELPUSA-N 0 0 481.548 4.834 1 10 JJCFRN CCOC(=O)Cc1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862714 563083264 /nfs/dbraw/zinc/08/32/64/563083264.db2.gz MACPERMNSNWSPB-UHFFFAOYSA-N 0 0 465.493 4.981 1 10 JJCFRN CNC(=O)c1cccc2c1nc1c(OC)cccc1c2Nc1ccc(NC(=O)OC)cc1NC ZINC000029341030 563100955 /nfs/dbraw/zinc/10/09/55/563100955.db2.gz VSPPCNSTFHLRNI-UHFFFAOYSA-N 0 0 459.506 4.720 1 10 JJCFRN CCOC(=O)c1cc2c(cc(OC)c(O)c2Cn2ccnc2)nc1CSc1ccc(F)cc1 ZINC000040422748 563141959 /nfs/dbraw/zinc/14/19/59/563141959.db2.gz UGWNMGONBGJBEJ-UHFFFAOYSA-N 0 0 467.522 4.802 1 10 JJCFRN COc1ccc(OCC(=O)N[C@H](c2ccc(OC)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040891743 563153163 /nfs/dbraw/zinc/15/31/63/563153163.db2.gz YQZBWJNBIMZQMS-XMMPIXPASA-N 0 0 478.932 4.896 1 10 JJCFRN COc1ccc([C@@H]2CN(C)C3(C(=O)c4ccccc4C3=O)[C@]23CCc2c4ccccc4[nH]c2C3=O)cc1 ZINC000040898850 563154336 /nfs/dbraw/zinc/15/43/36/563154336.db2.gz CZLIZQCAXLLZGS-QABMSTFYSA-N 0 0 490.559 4.839 1 10 JJCFRN COc1ccc(S(=O)(=O)Nc2ccc(O)c(-c3c(O)ccc4ccccc43)c2)c(OC)c1 ZINC000040916198 563155658 /nfs/dbraw/zinc/15/56/58/563155658.db2.gz GRYLCNUPJYKZOD-UHFFFAOYSA-N 0 0 451.500 4.736 1 10 JJCFRN COc1ccc(Br)cc1[C@@H]1CC(c2ccc(O)cc2)=NN1C(=O)c1cccnc1 ZINC000045317876 563187722 /nfs/dbraw/zinc/18/77/22/563187722.db2.gz JXJUUORZSBFDGJ-FQEVSTJZSA-N 0 0 452.308 4.550 1 10 JJCFRN O=[N+]([O-])[C@H]1[C@@H](c2ccccc2Br)C=CN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1 ZINC000100029540 581102302 /nfs/dbraw/zinc/10/23/02/581102302.db2.gz YSZZUTNFHHXGEX-YSZBQJHXSA-N 0 0 482.334 4.755 1 10 JJCFRN CCCCC[C@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1)c1cc(O)c(O)c(OC)c1 ZINC000085625585 291541449 /nfs/dbraw/zinc/54/14/49/291541449.db2.gz PVBRTULQOBTPFO-WIYYLYMNSA-N 0 0 460.567 4.828 1 10 biogenic,in-vitro JJCFRN COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625556 560069327 /nfs/dbraw/zinc/06/93/27/560069327.db2.gz MFISMLYDFCARTL-XUZZJYLKSA-N 0 0 494.584 4.880 1 10 biogenic,in-vitro JJCFRN O=C1/C(=C\c2ccccc2O)N=C(c2ccccc2)N1n1c(=O)c2ccccc2nc1-c1ccccc1 ZINC000001635944 562922051 /nfs/dbraw/zinc/92/20/51/562922051.db2.gz AXZKDFXRZWPJKB-NCELDCMTSA-N 0 0 484.515 4.735 1 10 JJCFRN Oc1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(F)c2)N1 ZINC000002935188 562926208 /nfs/dbraw/zinc/92/62/08/562926208.db2.gz OVQWOZGGZADSQK-AUSIDOKSSA-N 0 0 469.310 4.996 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000026147729 563022355 /nfs/dbraw/zinc/02/23/55/563022355.db2.gz KSKWYEHABWOAAB-XMMPIXPASA-N 0 0 475.555 4.590 1 10 JJCFRN CCC(=O)N(c1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1)S(C)(=O)=O ZINC000026840983 563036875 /nfs/dbraw/zinc/03/68/75/563036875.db2.gz KJMBDSFROMQENU-UHFFFAOYSA-N 0 0 464.503 4.742 1 10 JJCFRN CCOC(=O)COc1ccc(C(=O)c2cc(Cl)c([O-])c(C[NH+](C)C)c2)c(Cl)c1Cl ZINC000029336684 563100716 /nfs/dbraw/zinc/10/07/16/563100716.db2.gz IHRCPXXSJREEGL-UHFFFAOYSA-N 0 0 460.741 4.587 1 10 JJCFRN O=C(/C=C/c1ccc(O)c(O)c1)Nc1cccc2c1cccc2S(=O)(=O)Nc1ccc(F)cc1 ZINC000034074712 563112076 /nfs/dbraw/zinc/11/20/76/563112076.db2.gz YSOHREBDEQJYKA-RIYZIHGNSA-N 0 0 478.501 4.843 1 10 JJCFRN CCCn1c2ccc(NC(=O)c3ccco3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338929 563126417 /nfs/dbraw/zinc/12/64/17/563126417.db2.gz MBHBUKNNPIOLLK-UHFFFAOYSA-N 0 0 479.540 4.792 1 10 JJCFRN CCCOC(=O)Nc1ccc2c(c1)c1c3c(c4c(c1n2CCC)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338910 563126430 /nfs/dbraw/zinc/12/64/30/563126430.db2.gz QHABZPKWSAGTLE-UHFFFAOYSA-N 0 0 471.561 4.906 1 10 JJCFRN O=C(c1ccccc1)c1ccccc1Nc1nc(Nc2ccc3c(c2)OCO3)ncc1[N+](=O)[O-] ZINC000038792060 563135477 /nfs/dbraw/zinc/13/54/77/563135477.db2.gz PXURYSTWORVYMG-UHFFFAOYSA-N 0 0 455.430 4.832 1 10 JJCFRN COc1ccc(OCC(=O)N[C@@H](c2ccc(OC)cc2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040891742 563153173 /nfs/dbraw/zinc/15/31/73/563153173.db2.gz YQZBWJNBIMZQMS-DEOSSOPVSA-N 0 0 478.932 4.896 1 10 JJCFRN CCCCNC(=O)[C@]1(CC)OC(=O)c2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C1CCCC1 ZINC000040915594 563155471 /nfs/dbraw/zinc/15/54/71/563155471.db2.gz YJZRECRRSTYVTJ-GDLZYMKVSA-N 0 0 485.584 4.775 1 10 JJCFRN CC(=O)Nc1ccc(OCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040919230 563156676 /nfs/dbraw/zinc/15/66/76/563156676.db2.gz RBGMULYHHYNGPN-XMMPIXPASA-N 0 0 493.922 4.976 1 10 JJCFRN Cc1cccc(COc2cccc(/C=C3\C(=O)NN(C(=O)c4cccc5ccccc54)C3=O)c2)c1 ZINC000040943082 563159055 /nfs/dbraw/zinc/15/90/55/563159055.db2.gz LALFPNKCBMLSGG-YZSQISJMSA-N 0 0 462.505 4.824 1 10 JJCFRN COc1ccc(Br)cc1[C@H]1CC(c2ccc(O)cc2)=NN1C(=O)c1cccnc1 ZINC000045317880 563187727 /nfs/dbraw/zinc/18/77/27/563187727.db2.gz JXJUUORZSBFDGJ-HXUWFJFHSA-N 0 0 452.308 4.550 1 10 JJCFRN O=C1CS[C@@H](c2ccc(O)cc2O)N1c1nnc(Cn2c3ccccc3c3ccccc32)s1 ZINC000053276541 563205544 /nfs/dbraw/zinc/20/55/44/563205544.db2.gz HPSADHVHLFNXND-QHCPKHFHSA-N 0 0 474.567 4.884 1 10 JJCFRN COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc32)cc1 ZINC000004734283 194394596 /nfs/dbraw/zinc/39/45/96/194394596.db2.gz UMMLVCRHMVPCBI-UHFFFAOYSA-N 0 0 468.557 4.958 1 10 JJCFRN COc1cccc(C(=O)N[C@@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2O)c1 ZINC000000890470 562919395 /nfs/dbraw/zinc/91/93/95/562919395.db2.gz XBRTYHPZURCAFS-QFIPXVFZSA-N 0 0 462.889 4.851 1 10 JJCFRN Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1 ZINC000002934327 562926186 /nfs/dbraw/zinc/92/61/86/562926186.db2.gz OBLLTBUYKVHMMX-AUSIDOKSSA-N 0 0 451.320 4.857 1 10 JJCFRN COc1ccc(Br)cc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2ccccc2O)N1 ZINC000002936769 562926313 /nfs/dbraw/zinc/92/63/13/562926313.db2.gz WJYDXZQCIALVDS-NTKDMRAZSA-N 0 0 481.346 4.866 1 10 JJCFRN Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000002936925 562926332 /nfs/dbraw/zinc/92/63/32/562926332.db2.gz KVUIWDVVORHZSS-XXBNENTESA-N 0 0 469.310 4.996 1 10 JJCFRN CCOC(=O)C(=O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(C(F)(F)F)cc2)c1C ZINC000013643733 562980504 /nfs/dbraw/zinc/98/05/04/562980504.db2.gz RZOQNKVXMAFZAI-UHFFFAOYSA-N 0 0 479.476 4.621 1 10 JJCFRN CN(Cc1ccccc1)c1ccc([C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-] ZINC000015937483 563012375 /nfs/dbraw/zinc/01/23/75/563012375.db2.gz POIQBGVSGLMIOL-VWLOTQADSA-N 0 0 496.567 4.660 3 10 JJCFRN COc1cc([C@@H]2c3cc4c(cc3[C@H](Nc3ccc(Cl)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(O)c1O ZINC000026394707 563027314 /nfs/dbraw/zinc/02/73/14/563027314.db2.gz HXPCCQKRJWXBKD-JDGBCZCZSA-N 0 0 495.915 4.576 1 10 JJCFRN CC(=O)N(c1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3c(C)cccc32)cc1)S(C)(=O)=O ZINC000026842384 563036893 /nfs/dbraw/zinc/03/68/93/563036893.db2.gz KCKKRVQCMJXYOT-UHFFFAOYSA-N 0 0 464.503 4.661 1 10 JJCFRN CCn1c2ccc(C(=O)c3cccs3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000029126021 563095029 /nfs/dbraw/zinc/09/50/29/563095029.db2.gz IDMQVBIPKRZHML-UHFFFAOYSA-N 0 0 466.566 4.849 1 10 JJCFRN CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(C[NH+](CC)CC)c2)c(Cl)c1Cl ZINC000029348098 563101436 /nfs/dbraw/zinc/10/14/36/563101436.db2.gz DUWXBJVOKOPPBN-UHFFFAOYSA-N 0 0 454.350 4.714 1 10 JJCFRN O=C(c1ccco1)[C@H]1CC(c2ccc3ccccc3c2O)=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033917223 563111219 /nfs/dbraw/zinc/11/12/19/563111219.db2.gz NFSSFIIBJDWFOC-OAQYLSRUSA-N 0 0 472.413 4.821 1 10 JJCFRN COc1cc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc(OC)c1OC ZINC000036487671 563130654 /nfs/dbraw/zinc/13/06/54/563130654.db2.gz ONWOLFRMYZHLEQ-UHFFFAOYSA-N 0 0 477.561 4.809 1 10 in-vitro JJCFRN O=S(=O)(Nc1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1)c1cccc(Cl)c1 ZINC000040409873 563140535 /nfs/dbraw/zinc/14/05/35/563140535.db2.gz IRLSHFFKRJSEAR-UHFFFAOYSA-N 0 0 457.360 4.595 1 10 JJCFRN O=C(COc1ccccc1)N[C@H](c1ccccc1[N+](=O)[O-])c1cc(Cl)c2cccnc2c1O ZINC000040412050 563140858 /nfs/dbraw/zinc/14/08/58/563140858.db2.gz SCOSGHHZRROAJY-JOCHJYFZSA-N 0 0 463.877 4.787 1 10 JJCFRN [N-]=[N+]=NC[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O ZINC000040565793 563145651 /nfs/dbraw/zinc/14/56/51/563145651.db2.gz MTKFXHJJLUQLGB-QFIPXVFZSA-N 0 0 481.556 4.862 1 10 JJCFRN CN(CC(=O)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040898535 563154304 /nfs/dbraw/zinc/15/43/04/563154304.db2.gz SERWBTCJOSXMQR-DEOSSOPVSA-N 0 0 490.947 4.840 1 10 JJCFRN CN(CC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)Cc1ccccc1 ZINC000040898538 563154311 /nfs/dbraw/zinc/15/43/11/563154311.db2.gz SERWBTCJOSXMQR-XMMPIXPASA-N 0 0 490.947 4.840 1 10 JJCFRN O=[N+]([O-])[C@@H]1[C@@H](c2ccc(O)c(O)c2)N(Cc2cccnc2)C=C[C@H]1c1ccccc1Br ZINC000100029536 581102249 /nfs/dbraw/zinc/10/22/49/581102249.db2.gz YSZZUTNFHHXGEX-NMNUPHIUSA-N 0 0 482.334 4.755 1 10 JJCFRN Cc1ccc(N2C(=O)/C(=C3\Sc4c(nc(C)n(C)c4=O)N3c3ccccc3)SC2=S)cc1 ZINC000005733499 562934694 /nfs/dbraw/zinc/93/46/94/562934694.db2.gz HQTNXYPZIHRIEJ-RELWKKBWSA-N 0 0 478.624 4.875 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000026160610 563022808 /nfs/dbraw/zinc/02/28/08/563022808.db2.gz FZDZMKLACAFRFJ-DEOSSOPVSA-N 0 0 476.448 4.878 1 10 JJCFRN CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3c(C(N)=O)cccc32)c(OC)c1 ZINC000026839127 563036683 /nfs/dbraw/zinc/03/66/83/563036683.db2.gz CSJKYRQBXZYIAK-UHFFFAOYSA-N 0 0 478.574 4.781 1 10 JJCFRN O=C1NC(=S)S[C@@H]1Cc1c(C(F)(F)F)nn(-c2ccccc2)c1SCc1ccco1 ZINC000028822906 563081474 /nfs/dbraw/zinc/08/14/74/563081474.db2.gz MPBPBXPKMGLWFV-CQSZACIVSA-N 0 0 469.535 4.835 1 10 JJCFRN CN1C[C@@H](c2ccccc2)[C@@]2(CCc3c4ccccc4[nH]c3C2=O)C12C(=O)c1ccccc1C2=O ZINC000040405170 563139983 /nfs/dbraw/zinc/13/99/83/563139983.db2.gz MZPKBOKEPDOODL-MUAVYFROSA-N 0 0 460.533 4.830 1 10 JJCFRN Cc1nn(C(=O)COc2ccc3c(C)cc(=O)oc3c2)c(C)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000045302891 563186832 /nfs/dbraw/zinc/18/68/32/563186832.db2.gz JRCXYUHSRMDRBG-OCOZRVBESA-N 0 0 461.434 4.958 1 10 JJCFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(Br)c2)N1 ZINC000002934963 562926215 /nfs/dbraw/zinc/92/62/15/562926215.db2.gz NGBWNIZBOWNBIS-CVDCTZTESA-N 0 0 451.320 4.857 1 10 JJCFRN Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](OCc1ccc(OC(F)(F)F)cc1)C2 ZINC000028385907 563063225 /nfs/dbraw/zinc/06/32/25/563063225.db2.gz ASSARCWFLDSURJ-FGZHOGPDSA-N 0 0 464.392 4.669 1 10 JJCFRN Cn1ccnc1-c1ccc(O)c(Cn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc2=O)c1 ZINC000028603963 563071446 /nfs/dbraw/zinc/07/14/46/563071446.db2.gz XAEFRVVUHDAALT-UHFFFAOYSA-N 0 0 484.356 4.695 1 10 JJCFRN CNC(=O)c1cccc2c1nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000029392536 563101863 /nfs/dbraw/zinc/10/18/63/563101863.db2.gz AOEFNHHZXTXKAT-UHFFFAOYSA-N 0 0 484.965 4.525 1 10 JJCFRN CNC(=O)c1ccc(Cl)c2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1NC ZINC000029472315 563104753 /nfs/dbraw/zinc/10/47/53/563104753.db2.gz FTWSWGZORMQUSO-UHFFFAOYSA-N 0 0 483.981 4.558 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2ccsc2)cc1C ZINC000034643417 563114445 /nfs/dbraw/zinc/11/44/45/563114445.db2.gz GGIMLURHCSIDGB-HDICACEKSA-N 0 0 471.648 4.720 1 10 JJCFRN COc1ccc([C@H](NC(=O)COc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040401157 563139482 /nfs/dbraw/zinc/13/94/82/563139482.db2.gz OOFDCGAGGKSFRB-VWLOTQADSA-N 0 0 491.975 4.953 1 10 JJCFRN CC(=O)OCOC(=O)c1ccc(/C=C2\SC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000040423117 563142269 /nfs/dbraw/zinc/14/22/69/563142269.db2.gz IHRJEUSJKDWHTE-MFOYZWKCSA-N 0 0 481.473 4.789 1 10 JJCFRN O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O ZINC000040933725 563156954 /nfs/dbraw/zinc/15/69/54/563156954.db2.gz LBWKSAOORAPGFH-JOCHJYFZSA-N 0 0 463.877 4.787 1 10 JJCFRN C[C@@H](Nc1nc2c(ncn2CCc2ccc(N)cc2)c(Nc2cccc(N)c2)n1)c1cccc(N)c1 ZINC000040933797 563157042 /nfs/dbraw/zinc/15/70/42/563157042.db2.gz JYJBNZCNQNHHKL-QGZVFWFLSA-N 0 0 479.592 4.732 1 10 JJCFRN Nc1ccc(CCn2cnc3c2nc(NCc2ccccc2)nc3Nc2cccc(N)c2)cc1 ZINC000040934162 563157249 /nfs/dbraw/zinc/15/72/49/563157249.db2.gz YWXRWMIFZSNCIH-UHFFFAOYSA-N 0 0 450.550 4.589 1 10 JJCFRN CC(=O)Oc1c(OC(=O)Cc2ccccc2)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1 ZINC000014721724 560224941 /nfs/dbraw/zinc/22/49/41/560224941.db2.gz ZECONWCYCOYFLP-UHFFFAOYSA-N 0 0 486.476 4.916 1 10 biogenic,in-vitro JJCFRN Oc1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(F)c2)N1 ZINC000002935189 562926253 /nfs/dbraw/zinc/92/62/53/562926253.db2.gz OVQWOZGGZADSQK-XXBNENTESA-N 0 0 469.310 4.996 1 10 JJCFRN COc1ccc(Br)cc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2O)N1 ZINC000002936771 562926354 /nfs/dbraw/zinc/92/63/54/562926354.db2.gz WJYDXZQCIALVDS-YADARESESA-N 0 0 481.346 4.866 1 10 JJCFRN COc1ccc2c(c1)C(=O)c1c(NCCc3ccc(O)cc3)c(OC)c(OC)c3ccnc-2c31 ZINC000014824847 563006458 /nfs/dbraw/zinc/00/64/58/563006458.db2.gz IXBCBSBEBBIYDT-UHFFFAOYSA-N 0 0 456.498 4.832 1 10 biogenic,in-vitro JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cc(Cl)cc(Cl)c2)CC1 ZINC000026159089 563022663 /nfs/dbraw/zinc/02/26/63/563022663.db2.gz BLNGWPPSNPVYKG-XMMPIXPASA-N 0 0 476.448 4.878 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2ccc(C)c(Cl)c2)CC1 ZINC000026171234 563023296 /nfs/dbraw/zinc/02/32/96/563023296.db2.gz LNTPLYIYFNDUKU-RUZDIDTESA-N 0 0 456.030 4.533 1 10 JJCFRN CC[C@@H](C)c1cc(C)c2c(c1O)[C@H](NC(=O)CN1CCN(c3cccc(Cl)c3)CC1)CC2 ZINC000026171210 563023298 /nfs/dbraw/zinc/02/32/98/563023298.db2.gz OGNLUKZPJQSXAY-UZUQRXQVSA-N 0 0 456.030 4.793 1 10 JJCFRN CCOC(=O)C(=O)c1cc(-c2ccc(C(F)(F)F)cc2)n(-c2ccc(S(C)(=O)=O)cc2)c1C ZINC000028862765 563083381 /nfs/dbraw/zinc/08/33/81/563083381.db2.gz UGLGEDIICPRJSU-UHFFFAOYSA-N 0 0 479.476 4.621 1 10 JJCFRN CCCn1c2ccc(NC(=O)OCC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000036338907 563126431 /nfs/dbraw/zinc/12/64/31/563126431.db2.gz ZPJXMMAKHOMHNW-UHFFFAOYSA-N 0 0 457.534 4.515 1 10 JJCFRN [N-]=[N+]=NC[C@@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O ZINC000040565795 563145661 /nfs/dbraw/zinc/14/56/61/563145661.db2.gz MTKFXHJJLUQLGB-JOCHJYFZSA-N 0 0 481.556 4.862 1 10 JJCFRN CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C ZINC000045337864 563190644 /nfs/dbraw/zinc/19/06/44/563190644.db2.gz XJTVFCPDXSOSDU-UHFFFAOYSA-N 0 0 455.576 4.751 1 10 JJCFRN CCOCCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049792908 563203940 /nfs/dbraw/zinc/20/39/40/563203940.db2.gz ASSVMZXJIAJLTL-DEOSSOPVSA-N 0 0 484.600 4.815 1 10 JJCFRN CN(C)c1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3cccc(C(F)(F)F)c3)O2)cc1 ZINC000061903829 563210116 /nfs/dbraw/zinc/21/01/16/563210116.db2.gz DVZRLZZJWQTTMA-DEOSSOPVSA-N 0 0 455.480 4.843 3 10 JJCFRN COc1ccc(Br)cc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2O)N1 ZINC000002936772 562926323 /nfs/dbraw/zinc/92/63/23/562926323.db2.gz WJYDXZQCIALVDS-CYFREDJKSA-N 0 0 481.346 4.866 1 10 JJCFRN Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(F)c(Br)c2)N1 ZINC000002936921 562926372 /nfs/dbraw/zinc/92/63/72/562926372.db2.gz KVUIWDVVORHZSS-AUSIDOKSSA-N 0 0 469.310 4.996 1 10 JJCFRN Cc1c(C2=NN=C(/N=N/c3c(O)cccc3O)/C2=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000005883080 562935670 /nfs/dbraw/zinc/93/56/70/562935670.db2.gz ROXLNVPCACNANI-YEWMAQBASA-N 0 0 478.512 4.879 1 10 JJCFRN CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(O)c(O)c3)[nH]c(=O)c12 ZINC000013585203 562976262 /nfs/dbraw/zinc/97/62/62/562976262.db2.gz OPRAIFVPXXVXDL-UHFFFAOYSA-N 0 0 465.724 4.633 1 10 in-vivo JJCFRN NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCCCCCC2)c([N+](=O)[O-])c1 ZINC000015936216 563012029 /nfs/dbraw/zinc/01/20/29/563012029.db2.gz HGCLRHGTZWIYNV-XMMPIXPASA-N 0 0 488.588 4.794 3 10 JJCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@@](CC[N@H+](C)C(C)(C)C(=O)[O-])(c1ccc(F)cc1)C2=O ZINC000028572034 563071160 /nfs/dbraw/zinc/07/11/60/563071160.db2.gz QLULNNAKXVRCQU-QHCPKHFHSA-N 0 0 482.335 4.643 1 10 JJCFRN CC(NCc1ccccc1)=C1C(=O)N(c2ccc(Br)cc2Br)N=C1C ZINC000033359797 563110526 /nfs/dbraw/zinc/11/05/26/563110526.db2.gz KHINPNSXFQWPCD-LDADJPATSA-N 0 0 463.173 4.998 1 10 JJCFRN C[C@]1(COc2ccc(N3CCC(Oc4ccc(Cl)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1 ZINC000034086765 563112094 /nfs/dbraw/zinc/11/20/94/563112094.db2.gz AKNCGQAEIOXCDV-XMMPIXPASA-N 0 0 484.940 4.723 1 10 JJCFRN O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)c(-n2cc[nH]c2=S)cc1O ZINC000035242431 563119347 /nfs/dbraw/zinc/11/93/47/563119347.db2.gz NRHCONCEJTZRGW-UHFFFAOYSA-N 0 0 468.844 4.778 1 10 JJCFRN CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C ZINC000040955952 563160794 /nfs/dbraw/zinc/16/07/94/563160794.db2.gz ASPRDSYVTZWITC-HSZRJFAPSA-N 0 0 459.539 4.636 1 10 JJCFRN CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(O)cc2O)N=C(SCc2ccccc2)N1 ZINC000049053670 563200297 /nfs/dbraw/zinc/20/02/97/563200297.db2.gz QZKXCRWQSNLJQJ-HSZRJFAPSA-N 0 0 490.541 4.852 1 10 JJCFRN Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(Br)c2)N1 ZINC000002934957 562926256 /nfs/dbraw/zinc/92/62/56/562926256.db2.gz NGBWNIZBOWNBIS-AUSIDOKSSA-N 0 0 451.320 4.857 1 10 JJCFRN Oc1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(Br)c2)N1 ZINC000002934961 562926262 /nfs/dbraw/zinc/92/62/62/562926262.db2.gz NGBWNIZBOWNBIS-XXBNENTESA-N 0 0 451.320 4.857 1 10 JJCFRN Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(F)c(Br)c2)N1 ZINC000002936927 562926349 /nfs/dbraw/zinc/92/63/49/562926349.db2.gz KVUIWDVVORHZSS-CVDCTZTESA-N 0 0 469.310 4.996 1 10 JJCFRN Cc1c(N2C(=O)/C(=C/c3ccc(Cl)cc3)N=C2c2ccccc2)c(=O)n(-c2ccccc2)n1C ZINC000006041457 562936693 /nfs/dbraw/zinc/93/66/93/562936693.db2.gz YLMIJMQLANERLO-QJOMJCCJSA-N 0 0 468.944 4.972 1 10 JJCFRN Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@@H](Nc2ccc(N)cc2)c2ccccc2)CC1 ZINC000013863957 563003678 /nfs/dbraw/zinc/00/36/78/563003678.db2.gz FZJJYTXTEUYVGC-RUZDIDTESA-N 0 0 468.605 4.804 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000026165008 563022867 /nfs/dbraw/zinc/02/28/67/563022867.db2.gz FDZKTAUOPVLQQC-RUZDIDTESA-N 0 0 456.030 4.533 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2ccc(C)c(Cl)c2)CC1 ZINC000026171239 563023324 /nfs/dbraw/zinc/02/33/24/563023324.db2.gz LNTPLYIYFNDUKU-VWLOTQADSA-N 0 0 456.030 4.533 1 10 JJCFRN CNC(=O)c1cccc2c1nc1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027724508 563050384 /nfs/dbraw/zinc/05/03/84/563050384.db2.gz SXQPPISSXOBLOK-UHFFFAOYSA-N 0 0 498.008 4.582 1 10 JJCFRN CCN(CC)c1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2 ZINC000028564844 563069272 /nfs/dbraw/zinc/06/92/72/563069272.db2.gz KWGJZOFZKMYQLL-UHFFFAOYSA-N 0 0 482.548 4.827 1 10 JJCFRN O=C1c2ccc(OCCN3CCCCC3)cc2C(=O)[C@@]12c1ccc(O)cc1C=C2c1ccc(O)cc1 ZINC000028760200 563078109 /nfs/dbraw/zinc/07/81/09/563078109.db2.gz HSKXJPNHMGUVPL-SSEXGKCCSA-N 0 0 481.548 4.834 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2cccs2)cc1F ZINC000029125000 563094516 /nfs/dbraw/zinc/09/45/16/563094516.db2.gz AMRSNVKLFBUABO-IYBDPMFKSA-N 0 0 475.611 4.550 1 10 JJCFRN COc1ccc([C@@H](NC(=O)COc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040401160 563139493 /nfs/dbraw/zinc/13/94/93/563139493.db2.gz OOFDCGAGGKSFRB-RUZDIDTESA-N 0 0 491.975 4.953 1 10 JJCFRN CN(C)c1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3cccc(C(F)(F)F)c3)O2)cc1 ZINC000061903828 563210108 /nfs/dbraw/zinc/21/01/08/563210108.db2.gz DVZRLZZJWQTTMA-XMMPIXPASA-N 0 0 455.480 4.843 3 10 JJCFRN COc1cc([C@H](CCc2ccccc2)CC(=O)C[C@H](O)CCc2ccc(O)c(O)c2)ccc1O ZINC000085626238 560069160 /nfs/dbraw/zinc/06/91/60/560069160.db2.gz CSCYONCTWIDJTI-FYYLOGMGSA-N 0 0 464.558 4.871 1 10 biogenic,in-vitro JJCFRN O=C(c1ccco1)[C@@H]1CC(c2ccc3ccccc3c2O)=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005838609 562935385 /nfs/dbraw/zinc/93/53/85/562935385.db2.gz NFSSFIIBJDWFOC-NRFANRHFSA-N 0 0 472.413 4.821 1 10 JJCFRN CC(=O)Oc1ccccc1[C@H]1CC(=O)C[C@H](c2ccccc2OC(C)=O)C12C(=O)c1ccccc1C2=O ZINC000006004506 562936215 /nfs/dbraw/zinc/93/62/15/562936215.db2.gz OJGJWDFMQZPOPU-JWQCQUIFSA-N 0 0 496.515 4.833 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000026159134 563022768 /nfs/dbraw/zinc/02/27/68/563022768.db2.gz XYVZEXDPWADPOI-XMMPIXPASA-N 0 0 476.448 4.878 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cccc(Cl)c2Cl)CC1 ZINC000026159125 563022777 /nfs/dbraw/zinc/02/27/77/563022777.db2.gz XYVZEXDPWADPOI-DEOSSOPVSA-N 0 0 476.448 4.878 1 10 JJCFRN Nc1ncc(-c2ccc(OCCN3CCOCC3)cc2)cc1OCc1c(Cl)cccc1Cl ZINC000038430599 563134474 /nfs/dbraw/zinc/13/44/74/563134474.db2.gz SWSODYAMDICARQ-UHFFFAOYSA-N 0 0 474.388 4.928 1 10 JJCFRN CN(CC(=O)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1O)c1ccccc1 ZINC000040898530 563154364 /nfs/dbraw/zinc/15/43/64/563154364.db2.gz CBUQIOYQSSZVDA-QHCPKHFHSA-N 0 0 476.920 4.844 1 10 JJCFRN CC(=O)Nc1ccc(OCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000040919229 563156627 /nfs/dbraw/zinc/15/66/27/563156627.db2.gz RBGMULYHHYNGPN-DEOSSOPVSA-N 0 0 493.922 4.976 1 10 JJCFRN CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C ZINC000040954254 563160456 /nfs/dbraw/zinc/16/04/56/563160456.db2.gz ASPRDSYVTZWITC-QHCPKHFHSA-N 0 0 459.539 4.636 1 10 JJCFRN Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049089608 563201972 /nfs/dbraw/zinc/20/19/72/563201972.db2.gz MIBCWCWMMIUCQK-DEOSSOPVSA-N 0 0 458.587 4.777 1 10 JJCFRN Cc1c(O)c(O)cc2c1CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC(=O)[C@]12C ZINC000034656017 560086926 /nfs/dbraw/zinc/08/69/26/560086926.db2.gz OBZDCHOMDAAKTD-WYVBECSISA-N 0 0 452.591 4.518 1 10 biogenic,in-vitro JJCFRN Cc1ccc(N2C(=O)C(=C3Sc4c(nc(C)[nH]c4=O)N3c3ccccc3)SC2=S)cc1 ZINC000005724241 562934637 /nfs/dbraw/zinc/93/46/37/562934637.db2.gz WGDYTWRXBLRJRR-HEHNFIMWSA-N 0 0 464.597 4.865 1 10 JJCFRN COCCN=NNc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1 ZINC000013553265 562973287 /nfs/dbraw/zinc/97/32/87/562973287.db2.gz GYDSVPDWOPXLNF-UHFFFAOYSA-N 0 0 468.521 4.960 1 10 JJCFRN Cc1nc2cnccc2n1CC1CCN(C(=O)C[C@H](Nc2ccc(N)cc2)c2ccccc2)CC1 ZINC000013863958 563003680 /nfs/dbraw/zinc/00/36/80/563003680.db2.gz FZJJYTXTEUYVGC-VWLOTQADSA-N 0 0 468.605 4.804 1 10 JJCFRN Cc1cc(C)c(O)c2c1CC(C)(C)[C@H]2NC(=O)CN1CCN(c2cc(Cl)ccc2C)CC1 ZINC000026165003 563022882 /nfs/dbraw/zinc/02/28/82/563022882.db2.gz FDZKTAUOPVLQQC-VWLOTQADSA-N 0 0 456.030 4.533 1 10 JJCFRN COc1cccc2c1nc1cc(C)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1N(C)C ZINC000027726986 563050480 /nfs/dbraw/zinc/05/04/80/563050480.db2.gz PTHHXAZHUVWNTD-UHFFFAOYSA-N 0 0 450.564 4.886 1 10 JJCFRN COc1cc2c(c(Cl)c1Cl)C(=O)[C@](CC[N@H+](C)C(C)(C)C(=O)[O-])(c1ccc(F)cc1)C2=O ZINC000028572033 563071191 /nfs/dbraw/zinc/07/11/91/563071191.db2.gz QLULNNAKXVRCQU-HSZRJFAPSA-N 0 0 482.335 4.643 1 10 JJCFRN COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1[N-]S(=O)(=O)c1ccc(-c2csc(C)c2)cc1F ZINC000035999196 563121849 /nfs/dbraw/zinc/12/18/49/563121849.db2.gz ZUFXCYHDZSDIDZ-IYBDPMFKSA-N 0 0 489.638 4.859 1 10 JJCFRN