smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS(=O)(=O)C1 ZINC000725240957 559067831 /nfs/dbraw/zinc/06/78/31/559067831.db2.gz NZJOIRIULPKTIG-AWEZNQCLSA-N -1 0 415.467 2.367 10 0 HEAERM CCOc1ccc2ccccc2c1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-] ZINC000001530732 560181356 /nfs/dbraw/zinc/18/13/56/560181356.db2.gz GPXLMGHLHQJAGZ-FRQCXROJSA-N -1 0 414.483 2.484 10 0 in-vitro HEAERM O=C([O-])CCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)[C@H]21 ZINC000004278042 291212804 /nfs/dbraw/zinc/21/28/04/291212804.db2.gz YAESIIDYCSFQKX-XLIONFOSSA-N -1 0 423.425 2.369 10 0 biogenic HEAERM NC(=O)C1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000064978581 569140610 /nfs/dbraw/zinc/14/06/10/569140610.db2.gz SSJDXYRFOXGGBB-UHFFFAOYSA-N -1 0 402.838 2.387 10 0 HEAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000226811669 569279470 /nfs/dbraw/zinc/27/94/70/569279470.db2.gz UYKFHOVIWAWRPE-ORAYPTAESA-N -1 0 415.467 2.413 10 0 HEAERM CC1(C)CN(C(=O)C2CC2)c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc21 ZINC000032918243 520420756 /nfs/dbraw/zinc/42/07/56/520420756.db2.gz PYYCVVDKSHPCBI-UHFFFAOYSA-N -1 0 406.504 2.206 10 0 HEAERM CCCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3cnn(CC)c3)cc2s1 ZINC000033299063 559048387 /nfs/dbraw/zinc/04/83/87/559048387.db2.gz CWMRMVQACGEJSG-UHFFFAOYSA-N -1 0 414.534 2.497 10 0 HEAERM O=C([O-])C1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 ZINC000026477480 527563970 /nfs/dbraw/zinc/56/39/70/527563970.db2.gz SLPBHRBJFAAKAZ-AWEZNQCLSA-N -1 0 414.911 2.064 10 0 HEAERM CCOc1ccccc1N1CCN(c2ccc(NS(C)(=O)=O)c(C(=O)[O-])c2)CC1 ZINC000033259929 132781351 /nfs/dbraw/zinc/78/13/51/132781351.db2.gz WMKYGLHEPLSSQY-UHFFFAOYSA-N -1 0 419.503 2.482 10 0 HEAERM CN1c2ccc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])c3cccc(c23)C1=O ZINC000041091313 524033024 /nfs/dbraw/zinc/03/30/24/524033024.db2.gz UBVPVLVQJJFENG-INIZCTEOSA-N -1 0 410.451 2.404 10 0 HEAERM COc1ccccc1N1CCN(c2ccc(C(=O)[O-])cc2NS(C)(=O)=O)CC1 ZINC000032961922 524564191 /nfs/dbraw/zinc/56/41/91/524564191.db2.gz VMYGJQUHYYZFCS-UHFFFAOYSA-N -1 0 405.476 2.092 10 0 HEAERM Cc1ccc(NC(=O)CS(=O)(=O)c2ccc(C(=O)[O-])cn2)c(Br)c1 ZINC000228994510 525073322 /nfs/dbraw/zinc/07/33/22/525073322.db2.gz FGHQMNVEWCOJCW-UHFFFAOYSA-N -1 0 413.249 2.263 10 0 HEAERM COc1cc([N-]S(=O)(=O)c2cc3[nH]c(=O)[nH]c3cc2Cl)cc(OC)c1OC ZINC000064976582 569139821 /nfs/dbraw/zinc/13/98/21/569139821.db2.gz VIGFKWQKZYNPEI-UHFFFAOYSA-N -1 0 413.839 2.336 10 0 HEAERM N=c1occ(C(=O)c2cc(Br)ccc2[O-])cc1C(=O)NC[C@H]1CCCO1 ZINC000004489158 558610755 /nfs/dbraw/zinc/61/07/55/558610755.db2.gz GHSNNVVZCSXWGC-GFCCVEGCSA-N -1 0 421.247 2.367 10 0 HEAERM CS(=O)(=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000725271102 559178458 /nfs/dbraw/zinc/17/84/58/559178458.db2.gz ZJARPTMBIZGHQQ-HKUYNNGSSA-N -1 0 415.467 2.365 10 0 HEAERM CC(C)C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-] ZINC000026477665 519390362 /nfs/dbraw/zinc/39/03/62/519390362.db2.gz KEYVTRYTQBCZGS-BBRMVZONSA-N -1 0 416.927 2.356 10 0 HEAERM CC[N-]S(=O)(=O)c1c(F)c(Br)ccc1I ZINC000675072990 569261302 /nfs/dbraw/zinc/26/13/02/569261302.db2.gz GFMOLTOXHAHLFC-UHFFFAOYSA-N -1 0 408.030 2.491 10 0 HEAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000139291200 571850746 /nfs/dbraw/zinc/85/07/46/571850746.db2.gz UYVVLXVBEQAATF-NEIOWEPPSA-N -1 0 424.578 2.420 10 0 endogenous,in-man HEAERM COc1ccc([C@@H](C)n2c(=O)c3sccc3n(CCC(=O)[O-])c2=O)cc1OC ZINC000073661333 525169662 /nfs/dbraw/zinc/16/96/62/525169662.db2.gz BYMMKLDOJRGZMI-LLVKDONJSA-N -1 0 404.444 2.326 10 0 HEAERM O=C([O-])CCC(=O)N1CCc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc21 ZINC000004936438 559210035 /nfs/dbraw/zinc/21/00/35/559210035.db2.gz OFMRLYDXIKFOGN-UHFFFAOYSA-N -1 0 406.435 2.058 10 0 HEAERM O=C([O-])CCn1c(=O)c2sccc2nc1SCc1cc(=O)n2ccccc2n1 ZINC000002932382 568818551 /nfs/dbraw/zinc/81/85/51/568818551.db2.gz VBIWUOXQQBXFOI-UHFFFAOYSA-N -1 0 414.468 2.233 10 0 HEAERM O=C(CCn1[n-]c(=O)ccc1=O)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1 ZINC000007718936 569301878 /nfs/dbraw/zinc/30/18/78/569301878.db2.gz NMOSRGVRUIAHFJ-UHFFFAOYSA-N -1 0 406.855 2.042 10 0 HEAERM O=C([O-])C1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)CC1 ZINC000026477472 527564062 /nfs/dbraw/zinc/56/40/62/527564062.db2.gz SLPBHRBJFAAKAZ-CQSZACIVSA-N -1 0 414.911 2.064 10 0 HEAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000256327493 574422314 /nfs/dbraw/zinc/42/23/14/574422314.db2.gz UYVVLXVBEQAATF-JDFNKKDISA-N -1 0 424.578 2.420 10 0 endogenous,in-man HEAERM CS(=O)(=O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@@H]1C(=O)[O-] ZINC000725271108 559178431 /nfs/dbraw/zinc/17/84/31/559178431.db2.gz ZJARPTMBIZGHQQ-PKOBYXMFSA-N -1 0 415.467 2.365 10 0 HEAERM N=c1occ(C(=O)c2cc(Br)ccc2[O-])cc1C(=O)NC[C@@H]1CCCO1 ZINC000009443547 571259405 /nfs/dbraw/zinc/25/94/05/571259405.db2.gz GHSNNVVZCSXWGC-LBPRGKRZSA-N -1 0 421.247 2.367 10 0 HEAERM CCN(CC)C(=O)CN1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)[O-])c2)CC1 ZINC000035482718 535432989 /nfs/dbraw/zinc/43/29/89/535432989.db2.gz REHHBZDQKPICGT-UHFFFAOYSA-N -1 0 416.522 2.114 10 0 HEAERM CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC(C(=O)[O-])CC3)cc2)CC1=O ZINC000058828106 571317782 /nfs/dbraw/zinc/31/77/82/571317782.db2.gz OUTRBBWZWIRFGE-QGZVFWFLSA-N -1 0 415.490 2.211 10 0 HEAERM COc1ccc(CCn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000101418301 571317816 /nfs/dbraw/zinc/31/78/16/571317816.db2.gz FGVNCGQDGOWTCJ-OALUTQOASA-N -1 0 410.430 2.248 10 0 HEAERM O=C([O-])[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000026477309 527650413 /nfs/dbraw/zinc/65/04/13/527650413.db2.gz KSWPZGBIJQMFGW-SFHVURJKSA-N -1 0 420.462 2.169 10 0 HEAERM CN1c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[C@@H](C2CCCC2)C1=O ZINC000100061620 559129338 /nfs/dbraw/zinc/12/93/38/559129338.db2.gz HKKZDZPVJAHVAU-GOSISDBHSA-N -1 0 406.504 2.422 10 0 HEAERM COCCNS(=O)(=O)c1cc(C(=O)[O-])cc(-c2cccc(-n3cccn3)c2)c1 ZINC000071776886 558911650 /nfs/dbraw/zinc/91/16/50/558911650.db2.gz GJBCANJWEMSOEK-UHFFFAOYSA-N -1 0 401.444 2.162 10 0 HEAERM CS(=O)(=O)[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000725271106 559178444 /nfs/dbraw/zinc/17/84/44/559178444.db2.gz ZJARPTMBIZGHQQ-MJGOQNOKSA-N -1 0 415.467 2.365 10 0 HEAERM COc1ccc(CCn2nc(C(=O)[O-])c3c2CCN(C(=O)c2cc(C)n[nH]2)C3)cc1 ZINC000067880640 571111043 /nfs/dbraw/zinc/11/10/43/571111043.db2.gz WAFBOWWRAUEYBA-UHFFFAOYSA-N -1 0 409.446 2.063 10 0 HEAERM Cc1ccc(NC(=O)c2nc3c(nnn3Cc3ccc4c(c3)OCO4)c(=O)[n-]2)cc1 ZINC000009546424 571267690 /nfs/dbraw/zinc/26/76/90/571267690.db2.gz RIDOQHUPBGNTMU-UHFFFAOYSA-N -1 0 404.386 2.265 10 0 HEAERM CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058828116 571317779 /nfs/dbraw/zinc/31/77/79/571317779.db2.gz QDGNNNHGCSSQCO-IRXDYDNUSA-N -1 0 415.490 2.211 10 0 HEAERM CCOc1ccc(Cn2c(=O)c3sccc3n(CC(=O)[O-])c2=O)cc1OCC ZINC000073661011 521018128 /nfs/dbraw/zinc/01/81/28/521018128.db2.gz HOTUZSKDDTXOSA-UHFFFAOYSA-N -1 0 404.444 2.155 10 0 HEAERM CN1c2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)[O-])c3cccc(c23)C1=O ZINC000041091314 524033051 /nfs/dbraw/zinc/03/30/51/524033051.db2.gz UBVPVLVQJJFENG-MRXNPFEDSA-N -1 0 410.451 2.404 10 0 HEAERM O=C([O-])[C@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1 ZINC000026477512 526322091 /nfs/dbraw/zinc/32/20/91/526322091.db2.gz MOCMMEWMCGGPBN-KBPBESRZSA-N -1 0 414.911 2.064 10 0 HEAERM Cc1nc(Nc2ccc(Br)cc2F)nc(OCC(=O)[O-])c1CCO ZINC000073703508 527002917 /nfs/dbraw/zinc/00/29/17/527002917.db2.gz ISJCJKKIDWGOMP-UHFFFAOYSA-N -1 0 400.204 2.428 10 0 HEAERM O=C([O-])COc1cc(C(F)(F)F)nc(N2CCN(c3ccccc3F)CC2)n1 ZINC000073710357 527616600 /nfs/dbraw/zinc/61/66/00/527616600.db2.gz AXWCWAFMWVKGRA-UHFFFAOYSA-N -1 0 400.332 2.425 10 0 HEAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@@H](O)[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000040164197 574414466 /nfs/dbraw/zinc/41/44/66/574414466.db2.gz UYVVLXVBEQAATF-WAIVXGPNSA-N -1 0 424.578 2.420 10 0 endogenous,in-man HEAERM O=C([O-])[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1 ZINC000026477498 526322988 /nfs/dbraw/zinc/32/29/88/526322988.db2.gz MOCMMEWMCGGPBN-KGLIPLIRSA-N -1 0 414.911 2.064 10 0 HEAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H]1CCS(=O)(=O)C1 ZINC000226811665 569279484 /nfs/dbraw/zinc/27/94/84/569279484.db2.gz UYKFHOVIWAWRPE-DJJJIMSYSA-N -1 0 415.467 2.413 10 0 HEAERM Cc1cccc2nc(CSc3nc4ccccc4c(=O)n3CCC(=O)[O-])cc(=O)n12 ZINC000073661774 524991185 /nfs/dbraw/zinc/99/11/85/524991185.db2.gz BOJKOABDGHWRJN-UHFFFAOYSA-N -1 0 422.466 2.480 10 0 HEAERM O=C([O-])[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1 ZINC000026477502 526273252 /nfs/dbraw/zinc/27/32/52/526273252.db2.gz MOCMMEWMCGGPBN-UONOGXRCSA-N -1 0 414.911 2.064 10 0 HEAERM CC(C)CC(=O)Nc1ccc(N2CCN(CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000064589818 558349582 /nfs/dbraw/zinc/34/95/82/558349582.db2.gz BNGZAKKYJMJDCV-UHFFFAOYSA-N -1 0 416.522 2.114 10 0 HEAERM CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)[O-])c1 ZINC000004884204 559197589 /nfs/dbraw/zinc/19/75/89/559197589.db2.gz BIIXWKKPMJLEBK-UHFFFAOYSA-N -1 0 416.455 2.444 10 0 HEAERM O=C(NC1CCCC1)c1ccc2c(=O)n(Cc3ccccc3)c3nnc([O-])n3c2c1 ZINC000021730487 568751821 /nfs/dbraw/zinc/75/18/21/568751821.db2.gz DGSPUKNKCMPPRT-UHFFFAOYSA-N -1 0 403.442 2.471 10 0 HEAERM COC(=O)c1cc(F)c(Br)c(S(=O)(=O)[N-]c2noc(C3CC3)n2)c1 ZINC000170617519 569248075 /nfs/dbraw/zinc/24/80/75/569248075.db2.gz DKSINTQOHNCBHE-UHFFFAOYSA-N -1 0 420.216 2.436 10 0 HEAERM CS(=O)(=O)[C@@H]1C[C@@]1(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000716768550 558842670 /nfs/dbraw/zinc/84/26/70/558842670.db2.gz LONWQOUUQPSBLQ-NQIIRXRSSA-N -1 0 415.467 2.413 10 0 HEAERM CS(=O)(=O)[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1C(=O)[O-] ZINC000725271105 559178419 /nfs/dbraw/zinc/17/84/19/559178419.db2.gz ZJARPTMBIZGHQQ-IEBWSBKVSA-N -1 0 415.467 2.365 10 0 HEAERM O=C([O-])c1cn([C@@H]2CCOC3(CCN(C(=O)OCc4ccccc4)CC3)C2)nn1 ZINC000725273238 559179240 /nfs/dbraw/zinc/17/92/40/559179240.db2.gz YCYCZPCVLZPZPF-MRXNPFEDSA-N -1 0 400.435 2.499 10 0 HEAERM CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC[C@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058828112 571317785 /nfs/dbraw/zinc/31/77/85/571317785.db2.gz QDGNNNHGCSSQCO-DLBZAZTESA-N -1 0 415.490 2.211 10 0 HEAERM COc1cc2c(cc1OC)n(CC(=O)[O-])c(=O)n(Cc1ccc(C(C)C)cc1)c2=O ZINC000073658705 523054436 /nfs/dbraw/zinc/05/44/36/523054436.db2.gz YFQSUXQDLMXNNM-UHFFFAOYSA-N -1 0 412.442 2.437 10 0 HEAERM O=C([O-])c1cn(CCNC(=O)OCC2c3ccccc3-c3ccccc32)c(=O)[nH]c1=O ZINC000725240992 559068046 /nfs/dbraw/zinc/06/80/46/559068046.db2.gz PSARWYWBOBSKSQ-UHFFFAOYSA-N -1 0 421.409 2.186 10 0 HEAERM O=C([O-])[C@@H]1CSCN1C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000005214649 560542925 /nfs/dbraw/zinc/54/29/25/560542925.db2.gz SIQGVQZOBXUASX-KQDRGBMMSA-N -1 0 412.489 2.013 10 0 HEAERM CC[C@H](C)NC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970716 568831737 /nfs/dbraw/zinc/83/17/37/568831737.db2.gz DPYMSUGSGXONIZ-ZDUSSCGKSA-N -1 0 402.520 2.226 10 0 HEAERM CCC(=O)Nc1cnc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)[O-])c1 ZINC000064979026 569140758 /nfs/dbraw/zinc/14/07/58/569140758.db2.gz WEGBONKCKVVNIT-UHFFFAOYSA-N -1 0 404.858 2.288 10 0 HEAERM CC1CCN(C(=O)c2csc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)c2)CC1 ZINC000032918096 520989787 /nfs/dbraw/zinc/98/97/87/520989787.db2.gz ZKSZRZGUAUATSY-UHFFFAOYSA-N -1 0 400.522 2.106 10 0 HEAERM CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-] ZINC000026477637 522377441 /nfs/dbraw/zinc/37/74/41/522377441.db2.gz TVZKXAGSWFXCPJ-IOASZLSFSA-N -1 0 416.927 2.356 10 0 HEAERM O=C([O-])[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS(=O)(=O)C1 ZINC000725240958 559067842 /nfs/dbraw/zinc/06/78/42/559067842.db2.gz NZJOIRIULPKTIG-CQSZACIVSA-N -1 0 415.467 2.367 10 0 HEAERM CCOC(=O)N1CCN(c2ncc(NC(=O)c3ccccc3F)cc2C(=O)[O-])CC1 ZINC000064978562 569140625 /nfs/dbraw/zinc/14/06/25/569140625.db2.gz QOYRQKYXTDZQSX-UHFFFAOYSA-N -1 0 416.409 2.450 10 0 HEAERM CC(=O)C1=C(C)N[C@H](Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S1 ZINC000048553213 569358840 /nfs/dbraw/zinc/35/88/40/569358840.db2.gz OBSTYBREFAMTKL-QGZVFWFLSA-N -1 0 405.505 2.438 10 0 HEAERM O=C([O-])c1nn(CC(=O)Nc2ccccc2Br)c(=O)c2ccccc21 ZINC000003234125 568865278 /nfs/dbraw/zinc/86/52/78/568865278.db2.gz BSZWVADLJOUBEV-UHFFFAOYSA-N -1 0 402.204 2.496 10 0 HEAERM O=C([O-])[C@H]1CN2C(=O)N=NC2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240612 559056313 /nfs/dbraw/zinc/05/63/13/559056313.db2.gz QZYRGSAUMWLILB-QGZVFWFLSA-N -1 0 406.398 2.202 10 0 HEAERM CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)[O-] ZINC000004936379 559210980 /nfs/dbraw/zinc/21/09/80/559210980.db2.gz MRFPIYBDFNHLBO-UHFFFAOYSA-N -1 0 402.472 2.261 10 0 HEAERM O=C([O-])[C@H]1CSCN1C(=O)CN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000005214648 560542916 /nfs/dbraw/zinc/54/29/16/560542916.db2.gz SIQGVQZOBXUASX-XYHYMSPGSA-N -1 0 412.489 2.013 10 0 HEAERM O=C([O-])c1nn(CC(=O)Nc2cccc(Br)c2)c(=O)c2ccccc21 ZINC000003271854 568870594 /nfs/dbraw/zinc/87/05/94/568870594.db2.gz WDQHMODODJJLDL-UHFFFAOYSA-N -1 0 402.204 2.496 10 0 HEAERM COc1ccc(CCn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000101418299 571317798 /nfs/dbraw/zinc/31/77/98/571317798.db2.gz FGVNCGQDGOWTCJ-RBUKOAKNSA-N -1 0 410.430 2.248 10 0 HEAERM O=C([O-])[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)C1 ZINC000026477488 526273194 /nfs/dbraw/zinc/27/31/94/526273194.db2.gz MOCMMEWMCGGPBN-ZIAGYGMSSA-N -1 0 414.911 2.064 10 0 HEAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(CO)[C@H]3C[C@H](O)[C@]12C ZINC000040164218 574414467 /nfs/dbraw/zinc/41/44/67/574414467.db2.gz RFSKRKUKTCLIAV-OWXKUJNZSA-N -1 0 424.578 2.421 10 0 endogenous,in-man HEAERM CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-] ZINC000026477654 521970576 /nfs/dbraw/zinc/97/05/76/521970576.db2.gz TVZKXAGSWFXCPJ-XEZPLFJOSA-N -1 0 416.927 2.356 10 0 HEAERM CN1c2ccc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)cc2[C@H](C2CCCC2)C1=O ZINC000032917887 524032277 /nfs/dbraw/zinc/03/22/77/524032277.db2.gz HKKZDZPVJAHVAU-SFHVURJKSA-N -1 0 406.504 2.422 10 0 HEAERM COc1ccc(CCn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000101418302 571317800 /nfs/dbraw/zinc/31/78/00/571317800.db2.gz FGVNCGQDGOWTCJ-RTBURBONSA-N -1 0 410.430 2.248 10 0 HEAERM CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-] ZINC000026477642 521967284 /nfs/dbraw/zinc/96/72/84/521967284.db2.gz TVZKXAGSWFXCPJ-ZENOOKHLSA-N -1 0 416.927 2.356 10 0 HEAERM O=C([O-])[C@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O ZINC000725262538 559170701 /nfs/dbraw/zinc/17/07/01/559170701.db2.gz RVUOKPXLZZZISL-GOSISDBHSA-N -1 0 401.440 2.119 10 0 HEAERM CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1 ZINC000039614010 571317688 /nfs/dbraw/zinc/31/76/88/571317688.db2.gz SIZQHYOHXHCYHI-UHFFFAOYSA-N -1 0 403.410 2.452 10 0 HEAERM CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC(C(=O)[O-])CC3)cc2)CC1=O ZINC000058828109 571317796 /nfs/dbraw/zinc/31/77/96/571317796.db2.gz OUTRBBWZWIRFGE-KRWDZBQOSA-N -1 0 415.490 2.211 10 0 HEAERM COc1cc2c(=O)n(Cc3ccc(F)c(Cl)c3)c(=O)n(CC(=O)[O-])c2cc1OC ZINC000073658777 522988795 /nfs/dbraw/zinc/98/87/95/522988795.db2.gz FXZFIPVDPREZHR-UHFFFAOYSA-N -1 0 422.796 2.106 10 0 HEAERM O=C(CCC1=Nc2ccccc2S(=O)(=O)[N-]1)N1CCN(c2ccc(F)cc2)CC1 ZINC000015726022 558750527 /nfs/dbraw/zinc/75/05/27/558750527.db2.gz KTPFQSZHFBCPJV-UHFFFAOYSA-N -1 0 416.478 2.277 10 0 HEAERM O=C([O-])c1nn(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)c(=O)c2ccccc21 ZINC000002621471 568787768 /nfs/dbraw/zinc/78/77/68/568787768.db2.gz DNWSCQVFFIZXQO-UHFFFAOYSA-N -1 0 403.297 2.055 10 0 HEAERM Cc1nc2sccn2c(=O)c1S(=O)(=O)[N-]c1ccc(Br)cn1 ZINC000006859738 569047939 /nfs/dbraw/zinc/04/79/39/569047939.db2.gz JLQYQJVOACPGSW-UHFFFAOYSA-N -1 0 401.267 2.023 10 0 HEAERM CCc1c2c(cc(=O)n1Cc1ccccn1)[n-]n(-c1nc3ccccc3s1)c2=O ZINC000213026574 569053060 /nfs/dbraw/zinc/05/30/60/569053060.db2.gz FALWBHPXSFZPIZ-UHFFFAOYSA-O -1 0 404.475 2.350 10 0 HEAERM COc1ccc(OC)c([N-]S(=O)(=O)c2cc3c(cc2Cl)n(C)c(=O)n3C)c1 ZINC000064976623 569139776 /nfs/dbraw/zinc/13/97/76/569139776.db2.gz RATRUFTYXVGEQJ-UHFFFAOYSA-N -1 0 411.867 2.348 10 0 HEAERM O=C([O-])c1cc(NC(=O)c2cccs2)cnc1N1CCN(c2ncccn2)CC1 ZINC000064978723 569140639 /nfs/dbraw/zinc/14/06/39/569140639.db2.gz LGVPQNSLOIRUCR-UHFFFAOYSA-N -1 0 410.459 2.210 10 0 HEAERM CC(=O)C1=C(C)N[C@@H](Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)S1 ZINC000048553209 569358845 /nfs/dbraw/zinc/35/88/45/569358845.db2.gz OBSTYBREFAMTKL-KRWDZBQOSA-N -1 0 405.505 2.438 10 0 HEAERM CC(C)C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-] ZINC000026477661 519390166 /nfs/dbraw/zinc/39/01/66/519390166.db2.gz KEYVTRYTQBCZGS-CJNGLKHVSA-N -1 0 416.927 2.356 10 0 HEAERM O=C([O-])[C@@H]1CN2C(=O)N=NC2CN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725240611 559056330 /nfs/dbraw/zinc/05/63/30/559056330.db2.gz QZYRGSAUMWLILB-KRWDZBQOSA-N -1 0 406.398 2.202 10 0 HEAERM CCN(CC[NH+](C)C)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000064843905 569107698 /nfs/dbraw/zinc/10/76/98/569107698.db2.gz OPQKFQCZWBHKCY-UHFFFAOYSA-N -1 0 410.471 2.108 10 0 HEAERM O=C([O-])[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000226811657 569279491 /nfs/dbraw/zinc/27/94/91/569279491.db2.gz UYKFHOVIWAWRPE-YJYMSZOUSA-N -1 0 415.467 2.413 10 0 HEAERM COc1cccc(N2CCN(c3nc(OCC(=O)[O-])cc(-c4cccnc4)n3)CC2)c1 ZINC000073710217 526157771 /nfs/dbraw/zinc/15/77/71/526157771.db2.gz XWXLILMIRZRYJN-UHFFFAOYSA-N -1 0 421.457 2.337 10 0 HEAERM O=C([O-])C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCCCC3)cs2)CC1 ZINC000032918113 527565281 /nfs/dbraw/zinc/56/52/81/527565281.db2.gz PMYPFGWWXNUVCY-UHFFFAOYSA-N -1 0 400.522 2.250 10 0 HEAERM O=C([O-])c1nn(CC(=O)Nc2ccc(Br)cc2)c(=O)c2ccccc21 ZINC000003271868 568850448 /nfs/dbraw/zinc/85/04/48/568850448.db2.gz CGCLGTAIIFVSCY-UHFFFAOYSA-N -1 0 402.204 2.496 10 0 HEAERM CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058828120 571317910 /nfs/dbraw/zinc/31/79/10/571317910.db2.gz QDGNNNHGCSSQCO-IAGOWNOFSA-N -1 0 415.490 2.211 10 0 HEAERM CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1)C(=O)[O-] ZINC000026477646 522379229 /nfs/dbraw/zinc/37/92/29/522379229.db2.gz TVZKXAGSWFXCPJ-WWGRRREGSA-N -1 0 416.927 2.356 10 0 HEAERM O=C([O-])C1CCC(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)CC1 ZINC000032917942 527560660 /nfs/dbraw/zinc/56/06/60/527560660.db2.gz PWYNAVGZHYXFBO-UHFFFAOYSA-N -1 0 406.504 2.155 10 0 HEAERM CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000022053659 558459816 /nfs/dbraw/zinc/45/98/16/558459816.db2.gz IRBCKSXDSIRJNG-HOTGVXAUSA-N -1 0 420.462 2.089 10 0 in-vitro HEAERM O=C([O-])c1cn([C@H]2CCOC3(CCN(C(=O)OCc4ccccc4)CC3)C2)nn1 ZINC000725273237 559179302 /nfs/dbraw/zinc/17/93/02/559179302.db2.gz YCYCZPCVLZPZPF-INIZCTEOSA-N -1 0 400.435 2.499 10 0 HEAERM CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2)CC1=O ZINC000058828126 571317912 /nfs/dbraw/zinc/31/79/12/571317912.db2.gz QDGNNNHGCSSQCO-SJORKVTESA-N -1 0 415.490 2.211 10 0 HEAERM O=C([O-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H]1CCS(=O)(=O)C1 ZINC000226811662 569279477 /nfs/dbraw/zinc/27/94/77/569279477.db2.gz UYKFHOVIWAWRPE-BFUOFWGJSA-N -1 0 415.467 2.413 10 0 HEAERM Cc1noc(-c2ccc(Cn3c(=O)c4sccc4n(CCC(=O)[O-])c3=O)cc2)n1 ZINC000073634948 526449991 /nfs/dbraw/zinc/44/99/91/526449991.db2.gz UHGOMVVMFXVQFL-UHFFFAOYSA-N -1 0 412.427 2.106 10 0 HEAERM O=C([O-])[C@@H]1CN(C(=O)OCC2c3ccccc3-c3ccccc32)CCS1(=O)=O ZINC000725262542 559170695 /nfs/dbraw/zinc/17/06/95/559170695.db2.gz RVUOKPXLZZZISL-SFHVURJKSA-N -1 0 401.440 2.119 10 0 HEAERM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)C[C@H](O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000256327498 571857420 /nfs/dbraw/zinc/85/74/20/571857420.db2.gz UYVVLXVBEQAATF-UHNSRPRBSA-N -1 0 424.578 2.420 10 0 endogenous,in-man HEAERM O=C1COc2cc(S(=O)(=O)[N-]c3ccc4n[nH]cc4c3)c(Br)cc2N1 ZINC000032591529 527014120 /nfs/dbraw/zinc/01/41/20/527014120.db2.gz HZAYEOPTOUZLDT-UHFFFAOYSA-N -1 0 423.248 2.457 10 0 HEAERM O=C([O-])[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000725262451 559170311 /nfs/dbraw/zinc/17/03/11/559170311.db2.gz FFTRWHDZUQGCRI-QZTJIDSGSA-N -1 0 401.440 2.023 10 0 HEAERM CC[C@@H](C)NC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970714 568831774 /nfs/dbraw/zinc/83/17/74/568831774.db2.gz DPYMSUGSGXONIZ-CYBMUJFWSA-N -1 0 402.520 2.226 10 0 HEAERM COc1ccc(CCn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000006770738 569041886 /nfs/dbraw/zinc/04/18/86/569041886.db2.gz FGVNCGQDGOWTCJ-MOPGFXCFSA-N -1 0 410.430 2.248 10 0 HEAERM CC(=O)N1CCN(c2ncc(NC(=O)c3ccccc3Cl)cc2C(=O)[O-])CC1 ZINC000064979037 569140749 /nfs/dbraw/zinc/14/07/49/569140749.db2.gz DTJDUWIZWOMMLH-UHFFFAOYSA-N -1 0 402.838 2.354 10 0 HEAERM O=C([O-])[C@H](CCCNC(=O)OCc1ccccc1)NS(=O)(=O)c1ccccc1 ZINC000048547193 569358807 /nfs/dbraw/zinc/35/88/07/569358807.db2.gz NAXBIFAIAUSKHZ-KRWDZBQOSA-N -1 0 406.460 2.125 10 0 HEAERM