smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)[NH+](CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@H+]2CC1CC1)[C@H]5O4 ZINC000003995590 552425467 /nfs/dbraw/zinc/42/54/67/552425467.db2.gz APSUXPSYBJVPPS-YAUKWVCOSA-N 2 0 661.799 3.824 50 0 in-vivo KHAARP O=C1C[C@@H]([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000008412348 553009972 /nfs/dbraw/zinc/00/99/72/553009972.db2.gz SKLKNVNGXAFCCC-CLJLJLNGSA-N 2 0 579.484 3.922 50 0 KHAARP C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000011967788 1066503930 /nfs/dbraw/zinc/50/39/30/1066503930.db2.gz CSJUUOGIFYNWAL-LJAQVGFWSA-N 2 0 540.708 3.752 50 0 KHAARP C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000011967805 1066503785 /nfs/dbraw/zinc/50/37/85/1066503785.db2.gz CSJUUOGIFYNWAL-GDLZYMKVSA-N 2 0 540.708 3.752 50 0 KHAARP COc1ccc2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c(N3CCC(=O)N(CC[NH+](C)C)CC3)nc2c1 ZINC000012190450 1066505060 /nfs/dbraw/zinc/50/50/60/1066505060.db2.gz HYQVCRVSHKPMCX-UHFFFAOYSA-N 2 0 505.707 3.902 50 0 KHAARP CC(=CC(=O)OCCOCCOC(=O)C=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012378706 1066505295 /nfs/dbraw/zinc/50/52/95/1066505295.db2.gz QNAPYJGSYWHOKU-YHARCJFQSA-N 2 0 550.785 3.695 50 0 KHAARP O[C@H](C[NH2+]C1CCC([NH2+]C[C@@H](O)COCc2ccc(Cl)cc2)CC1)COCc1ccc(Cl)cc1 ZINC000012540247 553388865 /nfs/dbraw/zinc/38/88/65/553388865.db2.gz VFYFBSFMPCZEOD-CVQXOBEKSA-N 2 0 511.490 3.939 50 0 KHAARP O[C@@H](C[NH2+]C1CCC([NH2+]C[C@H](O)COCc2ccc(Cl)cc2)CC1)COCc1ccc(Cl)cc1 ZINC000012540250 553388875 /nfs/dbraw/zinc/38/88/75/553388875.db2.gz VFYFBSFMPCZEOD-HDLCADABSA-N 2 0 511.490 3.939 50 0 KHAARP O[C@H](C[NH2+]C1CCC([NH2+]C[C@H](O)COCc2ccc(Cl)cc2)CC1)COCc1ccc(Cl)cc1 ZINC000012540253 553388851 /nfs/dbraw/zinc/38/88/51/553388851.db2.gz VFYFBSFMPCZEOD-TXFWVUOCSA-N 2 0 511.490 3.939 50 0 KHAARP O=c1n(C[C@@H](O)C[NH+]2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H](O)C[NH+]1CCCCC1 ZINC000013510027 553467155 /nfs/dbraw/zinc/46/71/55/553467155.db2.gz AJSJNJQHJDWSFO-NSOVKSMOSA-N 2 0 518.702 3.677 50 0 KHAARP O=c1n(C[C@H](O)C[NH+]2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H](O)C[NH+]1CCCCC1 ZINC000013510031 553467122 /nfs/dbraw/zinc/46/71/22/553467122.db2.gz AJSJNJQHJDWSFO-HNRBIFIRSA-N 2 0 518.702 3.677 50 0 KHAARP O=c1n(C[C@H](O)C[NH+]2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H](O)C[NH+]1CCCCC1 ZINC000013510033 553467149 /nfs/dbraw/zinc/46/71/49/553467149.db2.gz AJSJNJQHJDWSFO-VSGBNLITSA-N 2 0 518.702 3.677 50 0 KHAARP O=C(/C=C/c1ccc(/C=C/C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1 ZINC000013829374 553492947 /nfs/dbraw/zinc/49/29/47/553492947.db2.gz KDQKMUCWBRINRA-IAGONARPSA-N 2 0 504.594 3.690 50 0 in-vitro KHAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](Cc2ccc(O)cc2)C1 ZINC000014536065 1066855903 /nfs/dbraw/zinc/85/59/03/1066855903.db2.gz IQHYAPBFOCHOMD-ZWEKWIFMSA-N 2 0 504.675 3.558 50 0 KHAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](Cc2ccc(O)cc2)C1 ZINC000014536066 1066856005 /nfs/dbraw/zinc/85/60/05/1066856005.db2.gz IQHYAPBFOCHOMD-WEWMWRJBSA-N 2 0 504.675 3.558 50 0 KHAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2cc4ccccc4[nH]2)CC3)cc1 ZINC000014536198 553518149 /nfs/dbraw/zinc/51/81/49/553518149.db2.gz CFMJEEIJSKPHMZ-UHFFFAOYSA-N 2 0 503.647 3.580 50 0 KHAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc(OC)c(OC)c2)C1 ZINC000014539509 553518340 /nfs/dbraw/zinc/51/83/40/553518340.db2.gz XTCNLYBPFIVGDK-SGIRGMQISA-N 2 0 526.653 3.520 50 0 KHAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[NH+](Cc2ccc(OC)c(OC)c2)C1 ZINC000014539510 553518323 /nfs/dbraw/zinc/51/83/23/553518323.db2.gz XTCNLYBPFIVGDK-FBLLAGFSSA-N 2 0 526.653 3.520 50 0 KHAARP C[N@@H+]1CCC[C@@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](CCc2ccccc2)C1 ZINC000014539987 553518571 /nfs/dbraw/zinc/51/85/71/553518571.db2.gz ZAYALHITZNAGFE-YIKNKFAXSA-N 2 0 502.703 3.895 50 0 KHAARP C[N@@H+]1CCC[C@H]1CCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](CCc2ccccc2)C1 ZINC000014539988 553518536 /nfs/dbraw/zinc/51/85/36/553518536.db2.gz ZAYALHITZNAGFE-GKRYNVPLSA-N 2 0 502.703 3.895 50 0 KHAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](Cc2ccc(O)cc2)C1 ZINC000014540941 553518582 /nfs/dbraw/zinc/51/85/82/553518582.db2.gz GSIWUAWBYCKYSY-ZWEKWIFMSA-N 2 0 504.675 3.558 50 0 KHAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](Cc2ccc(O)cc2)C1 ZINC000014540942 553518556 /nfs/dbraw/zinc/51/85/56/553518556.db2.gz GSIWUAWBYCKYSY-WEWMWRJBSA-N 2 0 504.675 3.558 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014541214 553518523 /nfs/dbraw/zinc/51/85/23/553518523.db2.gz GZPDWWAPWJRVPK-ARNLJNQMSA-N 2 0 513.654 3.961 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014541215 553518511 /nfs/dbraw/zinc/51/85/11/553518511.db2.gz GZPDWWAPWJRVPK-JBRSBNLGSA-N 2 0 513.654 3.961 50 0 KHAARP C[NH+](C)CCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2c[nH]c3ccccc23)C1 ZINC000014542456 1066855818 /nfs/dbraw/zinc/85/58/18/1066855818.db2.gz VUOLMFCIIJWAIG-BJKOFHAPSA-N 2 0 501.675 3.801 50 0 KHAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](CCc2ccccc2)C1 ZINC000014731673 553519319 /nfs/dbraw/zinc/51/93/19/553519319.db2.gz ZAWYGADIHLPIPD-YIKNKFAXSA-N 2 0 502.703 3.895 50 0 KHAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](CCc2ccccc2)C1 ZINC000014731676 553519428 /nfs/dbraw/zinc/51/94/28/553519428.db2.gz ZAWYGADIHLPIPD-GKRYNVPLSA-N 2 0 502.703 3.895 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[NH+](C)C)C[C@H](COc3cccc(C(F)(F)F)c3)C2)cc1OC ZINC000014732667 553519414 /nfs/dbraw/zinc/51/94/14/553519414.db2.gz NWBRINYJTXHZRO-LEWJYISDSA-N 2 0 523.596 3.918 50 0 KHAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2cn(C)c4ccccc24)CC3)cc1 ZINC000014744045 553519954 /nfs/dbraw/zinc/51/99/54/553519954.db2.gz RJUUIRGRSAKNBQ-UHFFFAOYSA-N 2 0 517.674 3.590 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014746334 553520128 /nfs/dbraw/zinc/52/01/28/553520128.db2.gz NIEVCEWZWKAJPZ-GVAUOCQISA-N 2 0 510.679 3.525 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)NCC[C@H]3CCC[NH+]3C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014746335 553520009 /nfs/dbraw/zinc/52/00/09/553520009.db2.gz NIEVCEWZWKAJPZ-ISJGIBHGSA-N 2 0 510.679 3.525 50 0 KHAARP Cn1cc(C[NH+]2CCC3(CC2)C(=O)N(CCC[NH+](C)C)C(=O)N3CCc2ccccc2)c2ccccc21 ZINC000014752276 553520534 /nfs/dbraw/zinc/52/05/34/553520534.db2.gz CIMHCGZMCRPZAC-UHFFFAOYSA-N 2 0 501.675 3.972 50 0 KHAARP COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CC[NH+](Cc2nc4ccccc4s2)CC3)cc1 ZINC000014755258 553520488 /nfs/dbraw/zinc/52/04/88/553520488.db2.gz VBGPONRJCDLRDS-UHFFFAOYSA-N 2 0 521.687 3.708 50 0 KHAARP C[N@H+](Cc1ccc(OCCN2CCN(C(=O)[C@@H]3CCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978739 553523265 /nfs/dbraw/zinc/52/32/65/553523265.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 2 0 515.702 3.874 50 0 KHAARP C[N@H+](Cc1ccc(OCCN2CCN(C(=O)[C@H]3CCCC[NH+]3C)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014978743 553523174 /nfs/dbraw/zinc/52/31/74/553523174.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 2 0 515.702 3.874 50 0 KHAARP CC(=CC(=O)OCCOC(=O)C=C(C)NC1CC(C)(C)[NH2+]C(C)(C)C1)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000019638791 1066291529 /nfs/dbraw/zinc/29/15/29/1066291529.db2.gz ZRZCMRIKBDTTFV-IWGRKNQJSA-N 2 0 506.732 3.678 50 0 KHAARP CCC[NH+]1CCC([NH2+][C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C(C)C)C2)CC1 ZINC000019770472 1066857905 /nfs/dbraw/zinc/85/79/05/1066857905.db2.gz QVYFYCZGJWNYIM-ZCYQVOJMSA-N 2 0 509.661 3.669 50 0 KHAARP CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)C[N@@H+]3Cc3cccc(C)c3)CC2)CC1 ZINC000019840440 553623258 /nfs/dbraw/zinc/62/32/58/553623258.db2.gz KKZJMSURFRKEGY-SVBPBHIXSA-N 2 0 507.748 3.754 50 0 KHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc12 ZINC000020105023 553689434 /nfs/dbraw/zinc/68/94/34/553689434.db2.gz IKEHWFJGAQNMKG-UHFFFAOYSA-N 2 0 528.701 3.795 50 0 KHAARP CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000020136264 553593929 /nfs/dbraw/zinc/59/39/29/553593929.db2.gz HPAIWGUTDLGNOA-XMMPIXPASA-N 2 0 508.711 3.785 50 0 KHAARP CC[C@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000020136268 553593859 /nfs/dbraw/zinc/59/38/59/553593859.db2.gz HPAIWGUTDLGNOA-DEOSSOPVSA-N 2 0 508.711 3.785 50 0 KHAARP CC[NH+]1CCN(c2cc(C)c3cc(NC(=S)NCCN4CC[NH+](Cc5ccccc5)CC4)ccc3n2)CC1 ZINC000020153670 553598321 /nfs/dbraw/zinc/59/83/21/553598321.db2.gz BKFXZLDWCOKCJU-UHFFFAOYSA-N 2 0 531.774 3.789 50 0 KHAARP Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=S)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)cc12 ZINC000020153847 553598513 /nfs/dbraw/zinc/59/85/13/553598513.db2.gz YLFHRFKMWBZWJF-UHFFFAOYSA-N 2 0 535.737 3.933 50 0 KHAARP CC[NH+]1CCN(Cc2ccc(NC(=O)C3=C(C)C(=O)OC34CC[NH+](Cc3ccccc3)CC4)cc2)CC1 ZINC000020531720 553669876 /nfs/dbraw/zinc/66/98/76/553669876.db2.gz WZNYLLACJDIERF-UHFFFAOYSA-N 2 0 502.659 3.671 50 0 biogenic KHAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(SC)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023339755 1066215092 /nfs/dbraw/zinc/21/50/92/1066215092.db2.gz GPQZGRVNIAORCE-IGKIAQTJSA-N 2 0 538.758 3.903 50 0 KHAARP COc1ccc(CCN(C)C(=O)CC[C@H]2C[N@H+](Cc3ccccc3)CC[C@H]2N2CC[NH+](C)CC2)cc1OC ZINC000023340445 553774497 /nfs/dbraw/zinc/77/44/97/553774497.db2.gz MWYJGEDLQWRBGE-WUFINQPMSA-N 2 0 522.734 3.623 50 0 KHAARP COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CC[NH+](C)CC3)C[N@H+](Cc3ccc4ccccc4c3)C2)cc1 ZINC000023353874 1066217721 /nfs/dbraw/zinc/21/77/21/1066217721.db2.gz JXBFZGOZULWQSS-GGXMVOPNSA-N 2 0 500.687 3.850 50 0 KHAARP COc1ccccc1CNC(=O)[C@@H]1C[C@H](CN2CC[NH+](C)CC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000023354190 1066218825 /nfs/dbraw/zinc/21/88/25/1066218825.db2.gz RPQOVJSTSDECSS-VAVYLYDRSA-N 2 0 500.687 3.850 50 0 KHAARP CCC[NH+]1CCC([NH2+][C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc(Cl)c3)C2)CC1 ZINC000023359215 1066220035 /nfs/dbraw/zinc/22/00/35/1066220035.db2.gz ZZUQUIUCBZHFDF-UIOOFZCWSA-N 2 0 527.109 3.835 50 0 KHAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cccc(Cl)c3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000023361443 1066219568 /nfs/dbraw/zinc/21/95/68/1066219568.db2.gz XYJPVJAJYLHVRR-AHWVRZQESA-N 2 0 527.109 3.835 50 0 KHAARP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCCCCC[NH2+][C@@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 ZINC000033353612 553926207 /nfs/dbraw/zinc/92/62/07/553926207.db2.gz UIZBCCFUSRDCKD-VSGBNLITSA-N 2 0 578.710 3.968 50 0 KHAARP COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCN4CC[NH+](Cc5ccccc5)CC4)CC3)c(C)o2)cc1OC ZINC000033356402 553941005 /nfs/dbraw/zinc/94/10/05/553941005.db2.gz GYBXJQDHKSLILH-UHFFFAOYSA-N 2 0 561.727 3.813 50 0 KHAARP Cc1cccc(C[N@H+](C[C@H](Oc2ccc(F)c(F)c2)C(=O)NCC[NH+]2CCCC2)C[C@@H]2CCCO2)c1 ZINC000034708286 553994399 /nfs/dbraw/zinc/99/43/99/553994399.db2.gz UQHNWNUVIVLZOR-IGKIAQTJSA-N 2 0 501.618 3.914 50 0 KHAARP Cc1cccc(C[N@H+](C[C@H](Oc2ccc(F)c(F)c2)C(=O)NCC[NH+]2CCCC2)C[C@H]2CCCO2)c1 ZINC000034708287 553994540 /nfs/dbraw/zinc/99/45/40/553994540.db2.gz UQHNWNUVIVLZOR-SQHAQQRYSA-N 2 0 501.618 3.914 50 0 KHAARP O=C(NCC[NH+]1CCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000035871572 554086125 /nfs/dbraw/zinc/08/61/25/554086125.db2.gz PQZBCIJUUFDXPQ-AHWVRZQESA-N 2 0 516.608 3.659 50 0 KHAARP C[C@@H](NC[C@H]([NH3+])CCCC[NH3+])C(=O)NCCCCCC(=O)Oc1ccc2c(c1)occ(-c1ccc(F)cc1)c2=O ZINC000070664738 553595011 /nfs/dbraw/zinc/59/50/11/553595011.db2.gz RGVATAGBNHYSEP-NFBKMPQASA-N 2 0 554.663 3.616 50 0 biogenic KHAARP O=C(/C=C\c1ccc(/C=C\C(=O)Nc2ccc(C3=[NH+]CCN3)cc2)cc1)Nc1ccc(C2=[NH+]CCN2)cc1 ZINC000071771916 553636478 /nfs/dbraw/zinc/63/64/78/553636478.db2.gz KDQKMUCWBRINRA-KNBRTIFXSA-N 2 0 504.594 3.690 50 0 KHAARP 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(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000085432544 553682008 /nfs/dbraw/zinc/68/20/08/553682008.db2.gz JXLYSJRDGCGARV-CFWMRBGOSA-N 2 0 810.989 3.991 50 0 biogenic,fda KHAARP 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(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000085555528 553683928 /nfs/dbraw/zinc/68/39/28/553683928.db2.gz JXLYSJRDGCGARV-XQKSVPLYSA-N 2 0 810.989 3.991 50 0 biogenic,fda KHAARP 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(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000094313262 553697512 /nfs/dbraw/zinc/69/75/12/553697512.db2.gz JXLYSJRDGCGARV-WWYNWVTFSA-N 2 0 810.989 3.991 50 0 KHAARP O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCCCC2)cc1)c1ccc(OC[C@H](O)C[NH+]2CCCCCC2)cc1 ZINC000097998441 554041336 /nfs/dbraw/zinc/04/13/36/554041336.db2.gz HDBJJWZSDLMCGS-CLJLJLNGSA-N 2 0 560.757 3.751 50 0 KHAARP O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCCCCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCCCCC2)cc1 ZINC000097998442 554041426 /nfs/dbraw/zinc/04/14/26/554041426.db2.gz HDBJJWZSDLMCGS-WMPKNSHKSA-N 2 0 560.757 3.751 50 0 KHAARP O=S(=O)(c1ccc(OC[C@@H](O)C[NH+]2CCCCCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCCCCC2)cc1 ZINC000097998443 554041346 /nfs/dbraw/zinc/04/13/46/554041346.db2.gz HDBJJWZSDLMCGS-UIOOFZCWSA-N 2 0 560.757 3.751 50 0 KHAARP O=C1C[C@H]([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000098044509 554128847 /nfs/dbraw/zinc/12/88/47/554128847.db2.gz SKLKNVNGXAFCCC-UIOOFZCWSA-N 2 0 579.484 3.922 50 0 KHAARP CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCCCCC[NH2+][C@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 ZINC000100095746 554216596 /nfs/dbraw/zinc/21/65/96/554216596.db2.gz UIZBCCFUSRDCKD-HNRBIFIRSA-N 2 0 578.710 3.968 50 0 KHAARP CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCCCCC[NH2+][C@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 ZINC000100095754 554216516 /nfs/dbraw/zinc/21/65/16/554216516.db2.gz UIZBCCFUSRDCKD-NSOVKSMOSA-N 2 0 578.710 3.968 50 0 KHAARP O=C1C[C@@H]([NH2+]CCCCCC[NH2+][C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570360 554421924 /nfs/dbraw/zinc/42/19/24/554421924.db2.gz SFWUSFPEFDFHJV-SZPZYZBQSA-N 2 0 531.440 3.697 50 0 KHAARP O=C1C[C@@H]([NH2+]CCCCCC[NH2+][C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570363 554421907 /nfs/dbraw/zinc/42/19/07/554421907.db2.gz SFWUSFPEFDFHJV-FGZHOGPDSA-N 2 0 531.440 3.697 50 0 KHAARP O=C1C[C@H]([NH2+]CCCCCC[NH2+][C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570365 554421892 /nfs/dbraw/zinc/42/18/92/554421892.db2.gz SFWUSFPEFDFHJV-VXKWHMMOSA-N 2 0 531.440 3.697 50 0 KHAARP O=C(CC[C@H]1C[N@@H+](C2Cc3ccccc3C2)CC[C@H]1N1CCN(c2ccccc2F)CC1)N1CCC(O)CC1 ZINC000100962527 554542628 /nfs/dbraw/zinc/54/26/28/554542628.db2.gz VAHJQFINIGMFKQ-FREGXXQWSA-N 2 0 534.720 3.569 50 0 KHAARP C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000101370930 1066194792 /nfs/dbraw/zinc/19/47/92/1066194792.db2.gz DYOCWWPWLNGNCL-VWLOTQADSA-N 2 0 541.696 3.659 50 0 KHAARP C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cc(C4CC4)nc4ccccc43)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000101370936 1066194870 /nfs/dbraw/zinc/19/48/70/1066194870.db2.gz DYOCWWPWLNGNCL-RUZDIDTESA-N 2 0 541.696 3.659 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[C@H]3CCC[NH+]3C)C2)cc1OC ZINC000101931261 554851764 /nfs/dbraw/zinc/85/17/64/554851764.db2.gz ODIZCMCYSQTDCL-ZRRKCSAHSA-N 2 0 548.728 3.870 50 0 KHAARP COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[C@@H]3CCC[NH+]3C)C2)cc1OC ZINC000101931265 554851886 /nfs/dbraw/zinc/85/18/86/554851886.db2.gz ODIZCMCYSQTDCL-REUBFRLUSA-N 2 0 548.728 3.870 50 0 KHAARP COc1ccc(OC)c(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(C3CC[NH+](C)CC3)CC2)c1 ZINC000101993371 554864224 /nfs/dbraw/zinc/86/42/24/554864224.db2.gz ZNDMOSYVQXSXLX-IZLXSDGUSA-N 2 0 556.748 3.817 50 0 KHAARP CCN1CCC([NH2+][C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc4ccccc43)C2)CC1 ZINC000102084215 554876308 /nfs/dbraw/zinc/87/63/08/554876308.db2.gz OMDJAJTZWXIFCI-PXJZQJOASA-N 2 0 528.697 3.944 50 0 KHAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3ccc(OC)c(C)c3C)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000102381723 1066208395 /nfs/dbraw/zinc/20/83/95/1066208395.db2.gz CFRIBHUAEVOHAL-XCZPVHLTSA-N 2 0 550.744 3.807 50 0 KHAARP COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCC[NH+](C)CC2)CC1 ZINC000102409778 554923278 /nfs/dbraw/zinc/92/32/78/554923278.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 2 0 533.761 3.652 50 0 KHAARP CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](Cc2ccc(OC)c(OC)c2)C1 ZINC000102534309 554954972 /nfs/dbraw/zinc/95/49/72/554954972.db2.gz YTEUIQHVEGMODO-ZRRKCSAHSA-N 2 0 548.728 3.870 50 0 KHAARP CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[NH+](Cc2ccc(OC)c(OC)c2)C1 ZINC000102534314 554955129 /nfs/dbraw/zinc/95/51/29/554955129.db2.gz YTEUIQHVEGMODO-REUBFRLUSA-N 2 0 548.728 3.870 50 0 KHAARP COc1ccc(S[C@H]2C[C@@H](C(=O)N3CCN(C4CC[NH+](C)CC4)CC3)N(Cc3cc(F)ccc3F)C2)cc1 ZINC000102643721 554991268 /nfs/dbraw/zinc/99/12/68/554991268.db2.gz GWWBVPVFEXENJD-XCZPVHLTSA-N 2 0 544.712 3.947 50 0 KHAARP O=C(NCC1([NH+]2CCOCC2)CCCCC1)c1ccc(C[N@H+]2CC[C@@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)[nH]c1=O ZINC000102652128 1066209805 /nfs/dbraw/zinc/20/98/05/1066209805.db2.gz UOVVKKMOFSCAHP-XNMCCTNNSA-N 2 0 562.755 3.792 50 0 KHAARP C[N@@H+]1CCCN(C(=O)CC[C@H]2C[NH+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016810 /nfs/dbraw/zinc/01/68/10/555016810.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 2 0 547.763 3.750 50 0 KHAARP CC(=O)c1cccc(NC(=O)C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N2CCN(Cc3ccccc3)CC2)c1 ZINC000102834603 555079690 /nfs/dbraw/zinc/07/96/90/555079690.db2.gz SCRDUXDYUKKQFF-YTTGMZPUSA-N 2 0 567.734 3.749 50 0 KHAARP CC(=O)c1cccc(NC(=O)C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)N2CCN(Cc3ccccc3)CC2)c1 ZINC000102834604 555079704 /nfs/dbraw/zinc/07/97/04/555079704.db2.gz SCRDUXDYUKKQFF-JGCGQSQUSA-N 2 0 567.734 3.749 50 0 KHAARP O=C1C[C@@H]([NH2+]CCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000103128910 555297255 /nfs/dbraw/zinc/29/72/55/555297255.db2.gz SKLKNVNGXAFCCC-WMPKNSHKSA-N 2 0 579.484 3.922 50 0 KHAARP Cc1cccc(C[N@H+](C[C@@H](Oc2ccc(F)c(F)c2)C(=O)NCC[NH+]2CCCC2)C[C@@H]2CCCO2)c1 ZINC000105044996 571390326 /nfs/dbraw/zinc/39/03/26/571390326.db2.gz UQHNWNUVIVLZOR-RPLLCQBOSA-N 2 0 501.618 3.914 50 0 KHAARP O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1)c1ccc(OC[C@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000150511263 571519856 /nfs/dbraw/zinc/51/98/56/571519856.db2.gz RXKPPCNIRMLABW-KKLWWLSJSA-N 2 0 698.971 3.899 50 0 KHAARP O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000150511266 571519859 /nfs/dbraw/zinc/51/98/59/571519859.db2.gz RXKPPCNIRMLABW-AQOUDTPCSA-N 2 0 698.971 3.899 50 0 KHAARP O=S(=O)(c1ccc(OC[C@@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1)c1ccc(OC[C@@H](O)CN2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000150511269 571519846 /nfs/dbraw/zinc/51/98/46/571519846.db2.gz RXKPPCNIRMLABW-HEVIKAOCSA-N 2 0 698.971 3.899 50 0 KHAARP 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(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169289779 562851752 /nfs/dbraw/zinc/85/17/52/562851752.db2.gz JXLYSJRDGCGARV-CRUUYHEXSA-N 2 0 810.989 3.991 50 0 KHAARP O=C(NCC[NH+]1CCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12 ZINC000169677244 571554850 /nfs/dbraw/zinc/55/48/50/571554850.db2.gz PQZBCIJUUFDXPQ-RSXGOPAZSA-N 2 0 516.608 3.659 50 0 KHAARP c1ccc([Si](c2ccccc2)(c2ccccc2)[NH+]2CC[NH+]([Si](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000169817351 1066489206 /nfs/dbraw/zinc/48/92/06/1066489206.db2.gz PVCFHMJOPXBQJL-UHFFFAOYSA-N 2 0 602.930 3.938 50 0 KHAARP C[C@@H]1CCCN(CN2c3ccccc3C3(OCC4(CO3)COC3(OC4)c4ccccc4N(CN4CCC[C@@H](C)C4)C3=O)C2=O)C1 ZINC000226471336 572138193 /nfs/dbraw/zinc/13/81/93/572138193.db2.gz ARTZRUDETGRHGI-DRBOKDGZSA-N 2 0 616.759 3.844 50 0 KHAARP 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(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000242543346 572197839 /nfs/dbraw/zinc/19/78/39/572197839.db2.gz JXLYSJRDGCGARV-VQYNDOGZSA-N 2 0 810.989 3.991 50 0 KHAARP Cc1cccc(C[N@H+](C[C@@H](Oc2ccc(F)c(F)c2)C(=O)NCC[NH+]2CCCC2)C[C@H]2CCCO2)c1 ZINC000245280853 572224497 /nfs/dbraw/zinc/22/44/97/572224497.db2.gz UQHNWNUVIVLZOR-SHQCIBLASA-N 2 0 501.618 3.914 50 0 KHAARP 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(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000252585621 572264775 /nfs/dbraw/zinc/26/47/75/572264775.db2.gz JXLYSJRDGCGARV-JVZLHVILSA-N 2 0 810.989 3.991 50 0 KHAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CC[NH+](C2CCCC2)CC1 ZINC000257182849 1066295369 /nfs/dbraw/zinc/29/53/69/1066295369.db2.gz GXPJFYHYJITORL-JGOFXRRVSA-N 2 0 507.723 3.654 50 0 KHAARP Cc1nn(C)c(C)c1CCN(C)C(=O)CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1cccnc1)[C@@H]23 ZINC000257184320 1066295149 /nfs/dbraw/zinc/29/51/49/1066295149.db2.gz IKKDOSSVXFVMIG-UKRRFPHRSA-N 2 0 506.739 3.978 50 0 KHAARP C[NH+]1CCC(N2CCN(C(=O)CCC[C@@H]3[C@H]4CCC[N@@H+]5CCC[C@@H](C[NH+]3Cc3ccccc3)[C@@H]45)CC2)CC1 ZINC000257185117 1066295881 /nfs/dbraw/zinc/29/58/81/1066295881.db2.gz JEIHPTWAUNCROW-HYUUEHCLSA-N 3 0 521.794 3.770 50 0 KHAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)NCCC[NH+]1CCCCCC1 ZINC000257186782 1066295994 /nfs/dbraw/zinc/29/59/94/1066295994.db2.gz KTFUUISSSYOMPX-ODNCNNFYSA-N 2 0 509.739 3.949 50 0 KHAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1cccnc1)[C@@H]23)N1CCN(c2ccccn2)CC1 ZINC000257186917 1066295661 /nfs/dbraw/zinc/29/56/61/1066295661.db2.gz KYQDALDFUQMKJQ-TXQUNOLYSA-N 2 0 502.707 3.671 50 0 KHAARP CC[NH+]1CCC(CCNC(=O)CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2C(=O)c2cccnc2)[C@@H]34)CC1 ZINC000257191082 1066498147 /nfs/dbraw/zinc/49/81/47/1066498147.db2.gz PISNKTFHRLUQLD-ODNCNNFYSA-N 2 0 509.739 3.805 50 0 KHAARP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](C[NH+]1Cc1ccccc1)[C@@H]23)N1CCN(c2ncccn2)CC1 ZINC000257194298 1066296800 /nfs/dbraw/zinc/29/68/00/1066296800.db2.gz SZWUWLNZVULMDX-ODNCNNFYSA-N 2 0 502.707 3.671 50 0 KHAARP C[N@H+](CCNC(=O)CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)C1CCCCC1 ZINC000257196188 1066297045 /nfs/dbraw/zinc/29/70/45/1066297045.db2.gz XTPDZDKBTKFPCC-JGOFXRRVSA-N 2 0 509.739 3.948 50 0 KHAARP CCC[NH+]1CCC([NH2+][C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3ccc(Cl)cc3)C2)CC1 ZINC000299760265 1066319161 /nfs/dbraw/zinc/31/91/61/1066319161.db2.gz IPAABTDZELFNFJ-UIOOFZCWSA-N 2 0 527.109 3.835 50 0 KHAARP CCC[NH+]1CCC(N2C[C@@H]([NH2+]Cc3cc(C)c(OC)cc3C)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000299783959 1066319407 /nfs/dbraw/zinc/31/94/07/1066319407.db2.gz VWBQMLWQPYLTJU-XCZPVHLTSA-N 2 0 550.744 3.807 50 0 KHAARP COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCC[N@@H+](Cc1ccccc1OCC[NH+]1CCCCC1)CCCNC(=O)CC2 ZINC000952856939 1066518591 /nfs/dbraw/zinc/51/85/91/1066518591.db2.gz OLPAMNKYRPJJSE-LJAQVGFWSA-N 2 0 665.876 3.637 50 0 KHAARP Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(Cc3ccccc3OCC[NH+](C)C)C[C@@H]1NC(=O)CN(C)C2=O ZINC000952863995 1066526025 /nfs/dbraw/zinc/52/60/25/1066526025.db2.gz HFDVXGYVSKMXAV-IZEXYCQBSA-N 2 0 572.706 3.699 50 0 KHAARP