smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1OC ZINC000008819959 553154976 /nfs/dbraw/zinc/15/49/76/553154976.db2.gz HOQLYTZMWXNKMA-PYCFMQQDSA-N 1 1 521.705 3.304 40 10 KGCBMO O=C(CCCCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008820019 553154942 /nfs/dbraw/zinc/15/49/42/553154942.db2.gz AGDVOTPRVHCDHP-PGMHBOJBSA-N 1 1 505.662 3.015 40 10 KGCBMO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCCCC(=O)NCCC[NH+]3CCOCC3)C2=O)cc1 ZINC000008820102 553155133 /nfs/dbraw/zinc/15/51/33/553155133.db2.gz FLEIRGKIEPTSFN-UZYVYHOESA-N 1 1 519.689 3.073 40 10 KGCBMO CCOc1ccc(N2C(=O)C(=CNc3ccc(C(=O)OCC[NH+](CC)CC)cc3)C(=O)NC2=S)cc1 ZINC000038177758 1060055534 /nfs/dbraw/zinc/05/55/34/1060055534.db2.gz ICWTXCRJDPHLMH-XLNRJJMWSA-N 1 1 510.616 3.328 40 10 KGCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000051353932 554329262 /nfs/dbraw/zinc/32/92/62/554329262.db2.gz OPFBKANLQKPPOB-XZZVZQAVSA-N 1 1 520.636 3.383 40 10 KGCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2ccncc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000051353932 554329261 /nfs/dbraw/zinc/32/92/61/554329261.db2.gz OPFBKANLQKPPOB-XZZVZQAVSA-N 1 1 520.636 3.383 40 10 KGCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000067189431 554529673 /nfs/dbraw/zinc/52/96/73/554529673.db2.gz APKNBAPUWCMAJD-XZZVZQAVSA-N 1 1 520.636 3.383 40 10 KGCBMO COc1ccc2c(c1)[C@@]1(C(=O)N2C)[N@H+](C)C[C@@H](c2cccnc2)[C@@]12SC(=S)N(Cc1ccco1)C2=O ZINC000067189431 554529670 /nfs/dbraw/zinc/52/96/70/554529670.db2.gz APKNBAPUWCMAJD-XZZVZQAVSA-N 1 1 520.636 3.383 40 10 KGCBMO COc1ccc(N2CC[NH+](CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCc3ccccc3)CC2)cc1 ZINC000097986810 554025738 /nfs/dbraw/zinc/02/57/38/554025738.db2.gz KCIXWXBLDSYXSQ-UHFFFAOYSA-N 1 1 579.705 3.167 40 10 KGCBMO COc1ccc(N2CC[NH+](CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(F)cc3)CC2)cc1 ZINC000097986902 554026245 /nfs/dbraw/zinc/02/62/45/554026245.db2.gz AUFAOBWSRFCWGD-UHFFFAOYSA-N 1 1 583.668 3.111 40 10 KGCBMO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253397629 572284240 /nfs/dbraw/zinc/28/42/40/572284240.db2.gz FVKDXOWFSLCDMK-PTSPBZQHSA-N 1 1 592.737 3.086 40 10 KGCBMO CC(C)(C)CC(=O)N[C@@H]1CC[C@H]2CCOc3ccccc3C(=O)N3CC[N@H+](Cc4ccccc4O)C[C@H]3C(=O)NC[C@H]1O2 ZINC000253397629 572284237 /nfs/dbraw/zinc/28/42/37/572284237.db2.gz FVKDXOWFSLCDMK-PTSPBZQHSA-N 1 1 592.737 3.086 40 10 KGCBMO O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2cc(-c3ccccc3)ccc2C(=O)N2CC[N@@H+](Cc3ccccc3O)C[C@@H]12 ZINC000253398007 572284432 /nfs/dbraw/zinc/28/44/32/572284432.db2.gz GJWCTFZAYMRNNQ-CJAQZQCDSA-N 1 1 571.674 3.193 40 10 KGCBMO O=C1NC[C@H]2O[C@@H](CC[C@@H]2O)CCOc2cc(-c3ccccc3)ccc2C(=O)N2CC[N@H+](Cc3ccccc3O)C[C@@H]12 ZINC000253398007 572284431 /nfs/dbraw/zinc/28/44/31/572284431.db2.gz GJWCTFZAYMRNNQ-CJAQZQCDSA-N 1 1 571.674 3.193 40 10 KGCBMO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccc1O)CC2=O)N1CCOCC1 ZINC000253398842 572284450 /nfs/dbraw/zinc/28/44/50/572284450.db2.gz HQXHWKZZXKXLML-YENFZODQSA-N 1 1 519.642 3.057 40 10 KGCBMO O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccc1O)CC2=O)N1CCOCC1 ZINC000253398842 572284449 /nfs/dbraw/zinc/28/44/49/572284449.db2.gz HQXHWKZZXKXLML-YENFZODQSA-N 1 1 519.642 3.057 40 10 KGCBMO CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CC[NH+](C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409045897 1059840093 /nfs/dbraw/zinc/84/00/93/1059840093.db2.gz JNVIMPWWJKQOLJ-FHMSYZJOSA-N 1 1 605.717 3.246 40 10 KGCBMO CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(N5CC[NH+](C)CC5)c([N+](=O)[O-])c4)c(=O)n32)cc1 ZINC000409045898 1059054885 /nfs/dbraw/zinc/05/48/85/1059054885.db2.gz JNVIMPWWJKQOLJ-OXWVMCNISA-N 1 1 605.717 3.246 40 10 KGCBMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1 ZINC000409093153 1059867556 /nfs/dbraw/zinc/86/75/56/1059867556.db2.gz YLLWDAHZCKJPPH-LMSRTUJASA-N 1 1 656.559 3.229 40 10 KGCBMO CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1 ZINC000409093154 1059867432 /nfs/dbraw/zinc/86/74/32/1059867432.db2.gz YLLWDAHZCKJPPH-RISWYLRJSA-N 1 1 656.559 3.229 40 10 KGCBMO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000409094630 1059866838 /nfs/dbraw/zinc/86/68/38/1059866838.db2.gz FCOHRPZRTICLER-HPFVHPJRSA-N 1 1 609.152 3.417 40 10 KGCBMO CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CC[NH+](C)CC4)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000409094631 1059867089 /nfs/dbraw/zinc/86/70/89/1059867089.db2.gz FCOHRPZRTICLER-WHNPURCTSA-N 1 1 609.152 3.417 40 10 KGCBMO CN(C)c1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000514287388 1059649702 /nfs/dbraw/zinc/64/97/02/1059649702.db2.gz RJPJSSHYMPJFDX-CLWAWUJFSA-N 1 1 619.807 3.447 40 10 KGCBMO CN(C)c1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)CC(C)(C)C)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1 ZINC000514287388 1059649688 /nfs/dbraw/zinc/64/96/88/1059649688.db2.gz RJPJSSHYMPJFDX-CLWAWUJFSA-N 1 1 619.807 3.447 40 10 KGCBMO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)[N@@H+](Cc1ccccc1O)C2 ZINC000514287419 1059650572 /nfs/dbraw/zinc/65/05/72/1059650572.db2.gz ANWZFAQVYJYTBQ-PKLCKOPZSA-N 1 1 563.695 3.230 40 10 KGCBMO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(C5CCCC5)ccc41)CC[C@@H]3O)[N@H+](Cc1ccccc1O)C2 ZINC000514287419 1059650568 /nfs/dbraw/zinc/65/05/68/1059650568.db2.gz ANWZFAQVYJYTBQ-PKLCKOPZSA-N 1 1 563.695 3.230 40 10 KGCBMO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)[N@@H+](Cc1ccccc1O)C2 ZINC000514287511 1059651403 /nfs/dbraw/zinc/65/14/03/1059651403.db2.gz HNRVECOTHBFXKY-XAPLTPPDSA-N 1 1 571.674 3.239 40 10 KGCBMO O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)[N@H+](Cc1ccccc1O)C2 ZINC000514287511 1059651388 /nfs/dbraw/zinc/65/13/88/1059651388.db2.gz HNRVECOTHBFXKY-XAPLTPPDSA-N 1 1 571.674 3.239 40 10 KGCBMO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@H+](Cc1ccccc1O)CC2=O)N1CCOCC1 ZINC000958317724 1060004085 /nfs/dbraw/zinc/00/40/85/1060004085.db2.gz HQXHWKZZXKXLML-ZEQRLZLVSA-N 1 1 519.642 3.057 40 10 KGCBMO O=C(C[C@@H]1CCN2C[C@@H]1C=CCOc1ccccc1C[N@@H+](Cc1ccccc1O)CC2=O)N1CCOCC1 ZINC000958317724 1060004064 /nfs/dbraw/zinc/00/40/64/1060004064.db2.gz HQXHWKZZXKXLML-ZEQRLZLVSA-N 1 1 519.642 3.057 40 10 KGCBMO