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@@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000000898669 551564783 /nfs/dbraw/zinc/56/47/83/551564783.db2.gz YFOLNQOMGGEODG-RNPORBBMSA-N 2 0 546.712 2.810 50 0 KFAARP C[C@@]1(O)N(CCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000000969648 551590598 /nfs/dbraw/zinc/59/05/98/551590598.db2.gz WXAHUZVBJCOTTE-ZEQRLZLVSA-N 2 0 510.676 2.667 50 0 KFAARP O[C@H](COc1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000006446554 552589373 /nfs/dbraw/zinc/58/93/73/552589373.db2.gz YFOLNQOMGGEODG-KYJUHHDHSA-N 2 0 546.712 2.810 50 0 KFAARP O[C@@H](COc1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)C[NH+]1CCN(c2ccccc2)CC1 ZINC000006446556 552589393 /nfs/dbraw/zinc/58/93/93/552589393.db2.gz YFOLNQOMGGEODG-LOYHVIPDSA-N 2 0 546.712 2.810 50 0 KFAARP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000008214470 552984467 /nfs/dbraw/zinc/98/44/67/552984467.db2.gz HHJUWIANJFBDHT-KOTLKJBCSA-N 2 0 753.941 2.732 50 0 biogenic,world KFAARP COc1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH2+]CCc5ccc(OC)c(OC)c5)C4=O)cc3)C2=O)cc1OC ZINC000008412280 553009995 /nfs/dbraw/zinc/00/99/95/553009995.db2.gz MRAUUQSGJNBZQT-CLJLJLNGSA-N 2 0 630.698 2.649 50 0 KFAARP COc1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@@H]([NH2+]CCc5ccc(OC)cc5)C4=O)cc3)C2=O)cc1 ZINC000008412295 553009983 /nfs/dbraw/zinc/00/99/83/553009983.db2.gz FVYSVRUQFYEDBP-VSGBNLITSA-N 2 0 570.646 2.632 50 0 KFAARP COc1ccccc1CC[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H]([NH2+]CCc4ccccc4OC)C3=O)cc2)C1=O ZINC000008412307 553010009 /nfs/dbraw/zinc/01/00/09/553010009.db2.gz HKGBEMSTAWJJSY-CLJLJLNGSA-N 2 0 570.646 2.632 50 0 KFAARP C[C@]1(O)N(CCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@@]2(C)O)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000008444184 553049653 /nfs/dbraw/zinc/04/96/53/553049653.db2.gz WXAHUZVBJCOTTE-DNQXCXABSA-N 2 0 510.676 2.667 50 0 KFAARP C[C@]1(O)N(CCN2C(=O)OC3(CC(C)(C)[NH2+]C(C)(C)C3)[C@]2(C)O)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000008444186 553049664 /nfs/dbraw/zinc/04/96/64/553049664.db2.gz WXAHUZVBJCOTTE-PSWAGMNNSA-N 2 0 510.676 2.667 50 0 KFAARP CC[NH+](CC)CCNS(=O)(=O)c1ccc(Cc2ccc(S(=O)(=O)NCC[NH+](CC)CC)cc2)cc1 ZINC000009490113 553273598 /nfs/dbraw/zinc/27/35/98/553273598.db2.gz OEXWKSKFJBTHIQ-UHFFFAOYSA-N 2 0 524.753 2.518 50 0 KFAARP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCCC[NH+](C)C)C2)cc1OC ZINC000014749872 553520338 /nfs/dbraw/zinc/52/03/38/553520338.db2.gz BERACCVSXRAIJM-LEWJYISDSA-N 2 0 500.615 2.988 50 0 KFAARP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[NH+](C)C)C2)cc1OC ZINC000014752290 553520472 /nfs/dbraw/zinc/52/04/72/553520472.db2.gz RWGDNDBIXJMVGM-BJKOFHAPSA-N 2 0 508.663 2.947 50 0 KFAARP COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CC[NH+](C)CC3)C[N@H+](Cc3ccc(OC)c(OC)c3)C2)cc1 ZINC000023353794 1059015291 /nfs/dbraw/zinc/01/52/91/1059015291.db2.gz XRYJCJLJGMVGDH-JWQCQUIFSA-N 2 0 510.679 2.714 50 0 KFAARP O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033033024 553891782 /nfs/dbraw/zinc/89/17/82/553891782.db2.gz GBZPBMPPFTXTEB-UHFFFAOYSA-N 2 0 511.692 2.988 50 0 KFAARP CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC[N@H+](C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033422 553892654 /nfs/dbraw/zinc/89/26/54/553892654.db2.gz JVPMGNFQOAUOHI-UHFFFAOYSA-N 2 0 513.708 2.873 50 0 KFAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033586 553892972 /nfs/dbraw/zinc/89/29/72/553892972.db2.gz GMJOTNGHIXDFDU-UHFFFAOYSA-N 2 0 501.697 2.846 50 0 KFAARP CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N(CC)CC[NH+](C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033615 553892990 /nfs/dbraw/zinc/89/29/90/553892990.db2.gz RBZUKXVZRJTKTI-UHFFFAOYSA-N 2 0 501.697 2.873 50 0 KFAARP CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033033640 553892922 /nfs/dbraw/zinc/89/29/22/553892922.db2.gz XZDABMKVYKBLBD-UHFFFAOYSA-N 2 0 501.697 2.846 50 0 KFAARP COc1cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([NH3+])C(C)C)cc2ccccc21 ZINC000035051152 554033896 /nfs/dbraw/zinc/03/38/96/554033896.db2.gz NTJVVCBHEXNCDD-SONWIMMPSA-N 2 0 513.683 2.915 50 0 KFAARP COc1ccc(C[N@@H+]2CCCN(c3nc(CN4CC[NH+](Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035564783 554060987 /nfs/dbraw/zinc/06/09/87/554060987.db2.gz DOVDMMIAXNXXIH-UHFFFAOYSA-N 2 0 502.663 2.809 50 0 KFAARP COc1ccc(C[N@@H+]2CCCN(c3nc(CN4CC[NH+](CCc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926832 554100908 /nfs/dbraw/zinc/10/09/08/554100908.db2.gz PGNZVRFXUNOXIE-UHFFFAOYSA-N 2 0 516.690 2.851 50 0 KFAARP O=c1cc(CN2CC[NH+](CCc3ccccc3)CC2)nc(N2CCC[N@@H+](Cc3ccc(F)cc3)CC2)[nH]1 ZINC000035926835 554100798 /nfs/dbraw/zinc/10/07/98/554100798.db2.gz XUFRFOQZERIETJ-UHFFFAOYSA-N 2 0 504.654 2.982 50 0 KFAARP COc1cc(C[N@@H+]2CCCN(c3nc(CN4CC[NH+](C5CCCCC5)CC4)cc(=O)[nH]3)CC2)cc(OC)c1 ZINC000035926878 554100882 /nfs/dbraw/zinc/10/08/82/554100882.db2.gz RBEDLUJGAKSPIT-UHFFFAOYSA-N 2 0 524.710 2.950 50 0 KFAARP COc1ccc(C[N@@H+]2CCCN(c3nc(CN4CC[NH+](C5CCCCC5)CC4)cc(=O)[nH]3)CC2)c(OC)c1 ZINC000035926883 554100865 /nfs/dbraw/zinc/10/08/65/554100865.db2.gz BUWCHPCTQCSVPZ-UHFFFAOYSA-N 2 0 524.710 2.950 50 0 KFAARP COc1cccc(C[N@@H+]2CCCN(c3nc(CN4CC[NH+](C5CCCCC5)CC4)cc(=O)[nH]3)CC2)c1OC ZINC000035926884 554100770 /nfs/dbraw/zinc/10/07/70/554100770.db2.gz LLMRGIHEDMVXJV-UHFFFAOYSA-N 2 0 524.710 2.950 50 0 KFAARP [NH3+]CCOc1cc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)nc(C(=O)Nc2cc(OCC[NH3+])c3ccccc3n2)c1 ZINC000059151964 554383582 /nfs/dbraw/zinc/38/35/82/554383582.db2.gz VGHSATQVJCTKEF-UHFFFAOYSA-N 3 0 596.648 2.695 50 0 in-vitro KFAARP CC[C@H](NC(=O)[C@H](C)[NH2+]C)C(=O)N1C[C@@H](O)C[C@H]1Cc1c2ccc(F)cc2[nH]c1-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)[NH2+]C ZINC000096941868 553758209 /nfs/dbraw/zinc/75/82/09/553758209.db2.gz PKWRMUKBEYJEIX-DXXQBUJASA-N 2 0 806.956 2.608 50 0 investigational KFAARP COc1cc(OC)c(S(=O)(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1S(=O)(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000097977096 553974069 /nfs/dbraw/zinc/97/40/69/553974069.db2.gz UPZVKFOZQWPHRV-UHFFFAOYSA-N 2 0 574.810 2.879 50 0 KFAARP COc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]CCc5ccc(OC)c(OC)c5)C4=O)cc3)C2=O)cc1OC ZINC000098044505 554128870 /nfs/dbraw/zinc/12/88/70/554128870.db2.gz MRAUUQSGJNBZQT-UIOOFZCWSA-N 2 0 630.698 2.649 50 0 KFAARP COc1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]CCc5ccc(OC)cc5)C4=O)cc3)C2=O)cc1 ZINC000098044506 554128758 /nfs/dbraw/zinc/12/87/58/554128758.db2.gz FVYSVRUQFYEDBP-NSOVKSMOSA-N 2 0 570.646 2.632 50 0 KFAARP COc1ccccc1CC[NH2+][C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+]CCc4ccccc4OC)C3=O)cc2)C1=O ZINC000098044507 554128893 /nfs/dbraw/zinc/12/88/93/554128893.db2.gz HKGBEMSTAWJJSY-UIOOFZCWSA-N 2 0 570.646 2.632 50 0 KFAARP COc1ccccc1CN[C@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H](NCc4ccccc4OC)C3=O)cc2)C1=O ZINC000100753500 554466766 /nfs/dbraw/zinc/46/67/66/554466766.db2.gz BXBRBVVXOLLZSF-ZEQRLZLVSA-N 2 0 542.592 2.547 50 0 KFAARP COc1ccccc1CN[C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@@H](NCc4ccccc4OC)C3=O)cc2)C1=O ZINC000100753507 554466630 /nfs/dbraw/zinc/46/66/30/554466630.db2.gz BXBRBVVXOLLZSF-DNQXCXABSA-N 2 0 542.592 2.547 50 0 KFAARP O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nnn2c1Sc1c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)nnn1CC2 ZINC000101383190 554748765 /nfs/dbraw/zinc/74/87/65/554748765.db2.gz GTHLCDVLXKOOTD-UHFFFAOYSA-N 2 0 626.791 2.823 50 0 KFAARP COc1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]CCc5ccc(OC)c(OC)c5)C4=O)cc3)C2=O)cc1OC ZINC000103128874 555297196 /nfs/dbraw/zinc/29/71/96/555297196.db2.gz MRAUUQSGJNBZQT-WMPKNSHKSA-N 2 0 630.698 2.649 50 0 KFAARP COc1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H]([NH2+]CCc5ccc(OC)cc5)C4=O)cc3)C2=O)cc1 ZINC000103128883 555297261 /nfs/dbraw/zinc/29/72/61/555297261.db2.gz FVYSVRUQFYEDBP-HNRBIFIRSA-N 2 0 570.646 2.632 50 0 KFAARP COc1ccccc1CC[NH2+][C@@H]1CC(=O)N(c2ccc(N3C(=O)C[C@H]([NH2+]CCc4ccccc4OC)C3=O)cc2)C1=O ZINC000103128891 555297251 /nfs/dbraw/zinc/29/72/51/555297251.db2.gz HKGBEMSTAWJJSY-WMPKNSHKSA-N 2 0 570.646 2.632 50 0 KFAARP Cn1ccc2cc(NC(=O)C3(N(CCCn4ccnc4)C(=O)CN4C(=O)c5ccccc5C4=O)CC[NH+](C)CC3)ccc21 ZINC000105594845 571407850 /nfs/dbraw/zinc/40/78/50/571407850.db2.gz XYVCGLJNRIKIEO-UHFFFAOYSA-N 2 0 581.677 2.993 50 0 KFAARP CC(C)[C@@H]1[NH2+][C@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(CCCCCCN3C(=O)[C@@H]4[C@H](C3=O)[C@H](C(C)C)[NH2+][C@]43c4ccccc4NC3=O)C(=O)[C@@H]21 ZINC000170622788 571562947 /nfs/dbraw/zinc/56/29/47/571562947.db2.gz ZEKAXMYRRCDZQI-IRKZTTFWSA-N 2 0 680.806 2.700 50 0 KFAARP COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CC[NH+](C)CC3)C[N@H+](Cc3ccc(OC)c(OC)c3)C2)cc1OC ZINC000200553498 1059482610 /nfs/dbraw/zinc/48/26/10/1059482610.db2.gz JZYLVVFECRZGOM-JWQCQUIFSA-N 2 0 540.705 2.723 50 0 KFAARP C[NH+]1CCN(CCCNC(=O)CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)CC1 ZINC000257187892 1059046659 /nfs/dbraw/zinc/04/66/59/1059046659.db2.gz MELWCKPPGDZMSV-ODNCNNFYSA-N 2 0 509.739 2.926 50 0 KFAARP CC[NH+]1CCN(CCNC(=O)CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)c2ccccc2)[C@@H]34)CC1 ZINC000257197164 1059048614 /nfs/dbraw/zinc/04/86/14/1059048614.db2.gz ZOKDFRPFFNPQIL-ODNCNNFYSA-N 2 0 509.739 2.926 50 0 KFAARP COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3ccc(F)cc3)N(C3CC[NH+](Cc4ccccc4)CC3)C2)nn1 ZINC000299763999 572134994 /nfs/dbraw/zinc/13/49/94/572134994.db2.gz IQROMNXWEMJGHX-VPUSJEBWSA-N 2 0 534.636 2.843 50 0 KFAARP COc1ccc2cc1O[C@@H]1C[NH2+][C@@H](C1)C(=O)NCCCC[N@H+](Cc1ccnc3ccccc13)CCCNC2=O ZINC000952856275 1059495615 /nfs/dbraw/zinc/49/56/15/1059495615.db2.gz VWMJZIFMQQTARB-OZXSUGGESA-N 2 0 531.657 2.885 50 0 KFAARP COc1ccc2cc1O[C@@H]1C[NH2+][C@@H](C1)C(=O)NCCCC[N@H+](Cc1ccc(Cl)cc1)CCCNC2=O ZINC000952857825 1059506629 /nfs/dbraw/zinc/50/66/29/1059506629.db2.gz PQQUNBOFUQDSSU-GOTSBHOMSA-N 2 0 515.054 2.990 50 0 KFAARP NC(=O)C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(NC(=O)[C@@H](Cc3csc4ccccc34)NC(=O)C3CC[NH2+]CC3)CC(c3ccccc3)C2)CC[NH2+]CC1 ZINC000952880359 1059525262 /nfs/dbraw/zinc/52/52/62/1059525262.db2.gz DUGPQIDMAZDJTH-NWIJENOPSA-N 2 0 777.992 2.812 50 0 KFAARP CC1(C(=O)N[C@H](Cc2csc3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2(C(N)=O)CC[NH2+]CC2)CC[NH2+]CC1 ZINC000952880759 1059525117 /nfs/dbraw/zinc/52/51/17/1059525117.db2.gz IUHJDMNOSKIAPJ-LIVOIKKVSA-N 2 0 805.018 2.978 50 0 KFAARP