smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c(c(=O)n1CC(=O)NCc1ccc(N)nc1C)NCN(CC1CCC1)S2(=O)=O ZINC000000588172 562918051 /nfs/dbraw/zinc/91/80/51/562918051.db2.gz WQNVQKKVNMNOEU-UHFFFAOYSA-N 0 0 460.560 0.933 1 0 JCAFRN O=c1c2cc(Br)ccc2nc(-c2ccccc2)n1NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O ZINC000001619972 562921692 /nfs/dbraw/zinc/92/16/92/562921692.db2.gz QWDGLZHOPSUVIE-LJCCNALRSA-N 0 0 478.299 0.171 1 0 JCAFRN CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3c2nc(Cl)cc3C)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000001631668 562921892 /nfs/dbraw/zinc/92/18/92/562921892.db2.gz QIXIALKJNWSAIM-GZJVQYRHSA-N 0 0 454.819 0.724 1 0 JCAFRN COC(=O)C12C3C4(C(=O)OC)C1C1(C(=O)OC)C2C3(C(=O)OC)C41C(=O)N(C(C)C)C(C)C ZINC000001647634 562922274 /nfs/dbraw/zinc/92/22/74/562922274.db2.gz GUEHEIILPKODKU-UHFFFAOYSA-N 0 0 463.483 0.172 1 0 JCAFRN Cn1c(=O)c2c(nc(Nc3ccc(Cl)cc3)n3c(=O)n(-c4ccccc4)c(=O)n23)n(C)c1=O ZINC000001857720 562923507 /nfs/dbraw/zinc/92/35/07/562923507.db2.gz BYVSIPNFZUMKBF-UHFFFAOYSA-N 0 0 465.857 0.893 1 0 JCAFRN O=C([O-])COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000003775335 562927744 /nfs/dbraw/zinc/92/77/44/562927744.db2.gz RNHJTAXNCDLQMS-WRQPYSRYSA-N 0 0 458.511 0.542 1 0 JCAFRN CC(C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](CC(C)C)NC(=O)C(=O)[C@H](C)NC1=O ZINC000003793827 560189543 /nfs/dbraw/zinc/18/95/43/560189543.db2.gz LUORGXVDSLVJSV-FTDILOGSSA-N 0 0 450.580 0.978 1 0 in-vitro JCAFRN OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1 ZINC000003815148 562928791 /nfs/dbraw/zinc/92/87/91/562928791.db2.gz CHHPKSCSIBSQIU-ONIAQPFYSA-N 0 0 480.319 0.379 1 0 JCAFRN C[C@@]1(O)C(=O)N(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)C(=O)N[C@@H]1O ZINC000003827025 562929406 /nfs/dbraw/zinc/92/94/06/562929406.db2.gz CFECXSNWRXZHNR-APWZRJJASA-N 0 0 478.443 0.900 1 0 in-vivo JCAFRN CC(=O)N(C)[C@@H](CCCNC(N)=[NH2+])C(=O)NCC1=C[C@@H](CC(=O)[O-])C(=O)N(c2ccccc2)CC1 ZINC000003915232 562929818 /nfs/dbraw/zinc/92/98/18/562929818.db2.gz YMJJVQCDYGYSKX-ICSRJNTNSA-N 0 0 486.573 0.667 1 0 JCAFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(NCCc2ccc(Cl)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000003918060 562929794 /nfs/dbraw/zinc/92/97/94/562929794.db2.gz YLSWKEZWJQNZJU-QCUYGVNKSA-N 0 0 461.910 0.472 1 0 JCAFRN Cc1noc(C)c1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000003919166 562929880 /nfs/dbraw/zinc/92/98/80/562929880.db2.gz XKFYFSNOQRUIAO-ZBFHGGJFSA-N 0 0 492.514 0.007 1 0 in-vivo JCAFRN CC[NH+](CC)CCNC(=O)c1cccc(S(=O)(=O)[N-]c2nnc(S(N)(=O)=O)s2)c1 ZINC000003925311 562929979 /nfs/dbraw/zinc/92/99/79/562929979.db2.gz MLZAWUZXMPRAMY-UHFFFAOYSA-N 0 0 462.579 0.058 1 0 JCAFRN COc1ccccc1C1=C(c2cn(CCCNS(N)(=O)=O)c3ncccc23)C(=O)NC1=O ZINC000003926538 562929917 /nfs/dbraw/zinc/92/99/17/562929917.db2.gz IBTJHABKSWXSHB-UHFFFAOYSA-N 0 0 455.496 0.795 1 0 JCAFRN O=C(N[C@H]1CCCC[C@H]2COC[C@@H](C(=O)N[C@H]3CC(=O)O[C@H]3O)N2C1=O)c1nccc2ccccc21 ZINC000003928246 562930057 /nfs/dbraw/zinc/93/00/57/562930057.db2.gz QPXWSOVNNLBWQP-YOAKGQOOSA-N 0 0 496.520 0.253 1 0 JCAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCC(Oc3ccccc3)CC2)[C@H](O)[C@@H]1O ZINC000003930500 562930100 /nfs/dbraw/zinc/93/01/00/562930100.db2.gz YIBZLEUFUQPPBJ-WVSUBDOOSA-N 0 0 476.921 0.962 1 0 JCAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCN(c3ccccc3)CC2)[C@H](O)[C@@H]1O ZINC000003930503 562930129 /nfs/dbraw/zinc/93/01/29/562930129.db2.gz YCOZBWPHZVRWMM-NVQRDWNXSA-N 0 0 461.910 0.240 1 0 JCAFRN OC[C@H]1O[C@@H](n2cnc3c2nc(Cl)nc3NN2CCC[C@H](Oc3ccccc3)C2)[C@H](O)[C@@H]1O ZINC000003930504 562930107 /nfs/dbraw/zinc/93/01/07/562930107.db2.gz RFBNBCYROPRGHW-SWQDORGXSA-N 0 0 476.921 0.962 1 0 JCAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1 ZINC000003940139 562930303 /nfs/dbraw/zinc/93/03/03/562930303.db2.gz PACZTXUZEYVPIY-UEXGIBASSA-N 0 0 457.508 0.606 1 0 JCAFRN O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@H]12)OCc1ccccc1 ZINC000003940140 562930325 /nfs/dbraw/zinc/93/03/25/562930325.db2.gz PACZTXUZEYVPIY-WAOWUJCRSA-N 0 0 457.508 0.606 1 0 JCAFRN O=C(N[C@@H](Cc1cccnc1)C(=O)N[C@@H]1C(=O)N2CCS(=O)(=O)[C@@H]12)OCc1ccccc1 ZINC000003940149 562930321 /nfs/dbraw/zinc/93/03/21/562930321.db2.gz GYLFZOHLIXAVRJ-QKLQHJQFSA-N 0 0 458.496 0.001 1 0 JCAFRN Cc1ccccc1S(=O)(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(N)=[NH2+])cc2)=NO1)C(=O)[O-] ZINC000003940645 562930299 /nfs/dbraw/zinc/93/02/99/562930299.db2.gz QUCBIVPVHLKHGX-AEFFLSMTSA-N 0 0 487.538 0.710 1 0 JCAFRN O=C([O-])[C@H](CNC(=O)c1ccc(OCCNC2=[NH+]CCCN2)cc1)NS(=O)(=O)c1ccccc1 ZINC000003946161 562930473 /nfs/dbraw/zinc/93/04/73/562930473.db2.gz XAHWDFRDQNVXQX-IBGZPJMESA-N 0 0 489.554 0.166 1 0 JCAFRN O=C(CN1CCSC[C@H](NC(=O)c2ccc3ccccc3c2)C1=O)N[C@H]1CC(=O)O[C@H]1O ZINC000003949863 562930647 /nfs/dbraw/zinc/93/06/47/562930647.db2.gz ACBRLWQCKVTJGC-PNLZDCPESA-N 0 0 457.508 0.264 1 0 JCAFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@@H]([NH3+])Cc3ccccc3)[C@H](C)[C@H]12 ZINC000003953042 562930852 /nfs/dbraw/zinc/93/08/52/562930852.db2.gz DXIRUJVPTOMPFH-FFNYGCRLSA-N 0 0 489.594 0.717 1 0 JCAFRN Cc1cccc(S(=O)(=O)N[C@@H](CNC(=O)C[C@H]2CC(c3ccc(C(N)=[NH2+])cc3)=NO2)C(=O)[O-])c1 ZINC000004424198 562933465 /nfs/dbraw/zinc/93/34/65/562933465.db2.gz MZXCMCNTHWUWQR-APWZRJJASA-N 0 0 487.538 0.710 1 0 JCAFRN CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@H](C)CC ZINC000005763028 562934816 /nfs/dbraw/zinc/93/48/16/562934816.db2.gz WAXMJAFIZOBPOG-GLJUWKHASA-N 0 0 475.550 0.370 1 0 JCAFRN CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC ZINC000005763030 562934801 /nfs/dbraw/zinc/93/48/01/562934801.db2.gz WAXMJAFIZOBPOG-DEYYWGMASA-N 0 0 475.550 0.370 1 0 JCAFRN CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@H](C)CC ZINC000005763031 562934792 /nfs/dbraw/zinc/93/47/92/562934792.db2.gz WAXMJAFIZOBPOG-QWQRMKEZSA-N 0 0 475.550 0.370 1 0 JCAFRN CCOC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC ZINC000005763032 562934794 /nfs/dbraw/zinc/93/47/94/562934794.db2.gz WAXMJAFIZOBPOG-SUNYJGFJSA-N 0 0 475.550 0.370 1 0 JCAFRN CSc1nc2occ([O-])c2c(N[C@@H]2OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1 ZINC000005811971 562935020 /nfs/dbraw/zinc/93/50/20/562935020.db2.gz RLZHGVQDSNKBEQ-ZCTGUTNYSA-N 0 0 455.445 0.337 1 0 JCAFRN CC(=O)O[C@@H]1CO[C@H](N2C(=O)C(=O)c3c2nc(Cl)cc3C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836185 562935358 /nfs/dbraw/zinc/93/53/58/562935358.db2.gz QIXIALKJNWSAIM-GLCQIGPWSA-N 0 0 454.819 0.724 1 0 JCAFRN CC(=O)OC[C@@H]1O[C@H](N2c3ccc(C)cc3C(=O)C2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000005836208 562935320 /nfs/dbraw/zinc/93/53/20/562935320.db2.gz SJEUBXMROUBUSK-JAYNOCQUSA-N 0 0 491.449 0.607 1 0 JCAFRN CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cn(CCCCOC(C)=O)nn2)c1=O ZINC000005851538 562935619 /nfs/dbraw/zinc/93/56/19/562935619.db2.gz HSFWRICAOGAAGF-WQRHYEAKSA-N 0 0 491.501 0.269 1 0 JCAFRN CCOC(=O)/C=C(/C(=O)OCC)n1cc(C)c(=O)n(Cc2cnnn2CCCCOC(C)=O)c1=O ZINC000005851544 562935600 /nfs/dbraw/zinc/93/56/00/562935600.db2.gz SYYDYBJDOSRRFB-WQRHYEAKSA-N 0 0 491.501 0.269 1 0 JCAFRN CC1=C(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(C)C)[C@H]2SC1 ZINC000005923692 562935812 /nfs/dbraw/zinc/93/58/12/562935812.db2.gz FSEVLYDDRBWASD-NRVIRDBHSA-N 0 0 474.583 0.846 1 0 JCAFRN CC1=C(C(=O)N[C@@H](CC(C)C)C(=O)[O-])N2C(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc3ccccc3)[C@H]2SC1 ZINC000005923693 562935866 /nfs/dbraw/zinc/93/58/66/562935866.db2.gz WNXSMKUMECQHRB-NRVIRDBHSA-N 0 0 474.583 0.846 1 0 JCAFRN CCOC(=O)C(O)(CC1=NC(C(=O)OC)(C(=O)OC)[C@@H](c2cccc(C=O)c2)O1)C(=O)OCC ZINC000006003056 562936080 /nfs/dbraw/zinc/93/60/80/562936080.db2.gz PMRXXXRWAYRGTO-MRXNPFEDSA-N 0 0 479.438 0.301 1 0 JCAFRN Cc1cc2[nH]nc(CCc3ccc4c(c3)CCO4)c2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000006718933 562938264 /nfs/dbraw/zinc/93/82/64/562938264.db2.gz HIEZZNIBPMPDFY-PFKOEMKTSA-N 0 0 456.495 0.770 1 0 JCAFRN Cc1cc2c(c(CCc3ccc4c(c3)CCO4)nn2C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000006745610 562938438 /nfs/dbraw/zinc/93/84/38/562938438.db2.gz ZAAWWLJUPUYCBB-PRDVQWLOSA-N 0 0 470.522 0.781 1 0 JCAFRN CCN1C(C)=C(C(=O)OC)[C@H](c2ccccc2)N2C(=O)[C@@]3(C(=O)OC)O[C@]21[C@H]1C(=O)N(C)C(=O)[C@H]13 ZINC000008018937 562938457 /nfs/dbraw/zinc/93/84/57/562938457.db2.gz IOHWEINOTIQHHF-UUSOTWBNSA-N 0 0 483.477 0.179 1 0 JCAFRN CCN(C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C)c1ccc(OC)cc1 ZINC000008599158 562945207 /nfs/dbraw/zinc/94/52/07/562945207.db2.gz RRWMWGZOTWZAQH-UHFFFAOYSA-N 0 0 474.539 0.919 1 0 JCAFRN Nc1nc2c(nc(SCc3ccccc3Br)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000009186941 554959143 /nfs/dbraw/zinc/95/91/43/554959143.db2.gz XOBSYPQOVFJWKI-LIBKGXAOSA-N 0 0 484.332 0.368 1 0 JCAFRN Nc1nc2c(nc(SCc3ccccc3Br)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000010127650 555633619 /nfs/dbraw/zinc/63/36/19/555633619.db2.gz XOBSYPQOVFJWKI-XDYICZGBSA-N 0 0 484.332 0.368 1 0 JCAFRN CC(C)[C@H](NC(=O)NC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C ZINC000010743232 562957260 /nfs/dbraw/zinc/95/72/60/562957260.db2.gz JETFGTQZGKPRJS-KFGODFMUSA-N 0 0 491.633 0.931 1 0 JCAFRN CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@@H]1C(=O)N[C@H](C(=O)C(N)=O)C1CC1)C2(C)C)C(C)(C)C ZINC000010743294 562957249 /nfs/dbraw/zinc/95/72/49/562957249.db2.gz JPHRUHASJNNYHD-YXISZKLHSA-N 0 0 491.633 0.931 1 0 JCAFRN O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)c1csnn1 ZINC000011524753 562957322 /nfs/dbraw/zinc/95/73/22/562957322.db2.gz IILPLZZWFYQLNO-LBPRGKRZSA-N 0 0 455.493 0.667 1 0 JCAFRN COc1nc(OC)nc(N2CCN(c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)n1 ZINC000011525374 562957390 /nfs/dbraw/zinc/95/73/90/562957390.db2.gz AKSNVYKAQZFPON-HNNXBMFYSA-N 0 0 475.481 0.816 1 0 JCAFRN CC(=O)N[C@H]1[C@@H](OC(=O)Cc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012379490 555967478 /nfs/dbraw/zinc/96/74/78/555967478.db2.gz IFFBJMVVZVNCMK-PQZYZXGRSA-N 0 0 465.455 0.428 1 0 JCAFRN CC(=O)N[C@@H]1[C@@H](OC(=O)Cc2ccccc2)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012379491 555967475 /nfs/dbraw/zinc/96/74/75/555967475.db2.gz IFFBJMVVZVNCMK-XBJCXQGOSA-N 0 0 465.455 0.428 1 0 JCAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(Br)c2)[C@H](O)[C@@H]1O ZINC000012405560 562959968 /nfs/dbraw/zinc/95/99/68/562959968.db2.gz VKRJBICSKBVSJA-MOROJQBDSA-N 0 0 463.292 0.566 1 0 JCAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O ZINC000012405565 562959981 /nfs/dbraw/zinc/95/99/81/562959981.db2.gz HZKYELRMGIQCAE-MOROJQBDSA-N 0 0 452.393 0.822 1 0 JCAFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccc(Br)cc2)[C@H](O)[C@@H]1O ZINC000012405567 562959965 /nfs/dbraw/zinc/95/99/65/562959965.db2.gz ZAOXIBYWCZHOAC-MOROJQBDSA-N 0 0 463.292 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