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)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@@H+]2CC1CC1)[C@H]5O4 ZINC000003995590 552425483 /nfs/dbraw/zinc/42/54/83/552425483.db2.gz APSUXPSYBJVPPS-YAUKWVCOSA-N 1 3 661.799 3.824 50 0 in-vivo KHAAHO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@H+]2CC1CC1)[C@H]5O4 ZINC000003995590 552425479 /nfs/dbraw/zinc/42/54/79/552425479.db2.gz APSUXPSYBJVPPS-YAUKWVCOSA-N 1 3 661.799 3.824 50 0 in-vivo KHAAHO O=C1C[C@@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000008412348 553009975 /nfs/dbraw/zinc/00/99/75/553009975.db2.gz SKLKNVNGXAFCCC-CLJLJLNGSA-N 1 3 579.484 3.922 50 0 KHAAHO COc1ccc2cc(C[NH2+]C34CC5CC(CC(C5)C3)C4)c(N3CCC(=O)N(CCN(C)C)CC3)nc2c1 ZINC000012190450 1066505070 /nfs/dbraw/zinc/50/50/70/1066505070.db2.gz HYQVCRVSHKPMCX-UHFFFAOYSA-N 1 3 505.707 3.902 50 0 KHAAHO O=c1n(C[C@@H](O)CN2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H](O)C[NH+]1CCCCC1 ZINC000013510027 553467158 /nfs/dbraw/zinc/46/71/58/553467158.db2.gz AJSJNJQHJDWSFO-NSOVKSMOSA-N 1 3 518.702 3.677 50 0 KHAAHO O=c1n(C[C@H](O)C[NH+]2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H](O)CN1CCCCC1 ZINC000013510031 553467129 /nfs/dbraw/zinc/46/71/29/553467129.db2.gz AJSJNJQHJDWSFO-HNRBIFIRSA-N 1 3 518.702 3.677 50 0 KHAAHO O=c1n(C[C@H](O)CN2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@@H](O)C[NH+]1CCCCC1 ZINC000013510031 553467127 /nfs/dbraw/zinc/46/71/27/553467127.db2.gz AJSJNJQHJDWSFO-HNRBIFIRSA-N 1 3 518.702 3.677 50 0 KHAAHO O=c1n(C[C@H](O)CN2CCCCC2)c(-c2ccccc2)c(-c2ccccc2)n1C[C@H](O)C[NH+]1CCCCC1 ZINC000013510033 553467152 /nfs/dbraw/zinc/46/71/52/553467152.db2.gz AJSJNJQHJDWSFO-VSGBNLITSA-N 1 3 518.702 3.677 50 0 KHAAHO COc1ccc(CCN2C(=O)N(CC[NH+](C)C)C(=O)C23CCN(Cc2cc4ccccc4[nH]2)CC3)cc1 ZINC000014536198 553518150 /nfs/dbraw/zinc/51/81/50/553518150.db2.gz CFMJEEIJSKPHMZ-UHFFFAOYSA-N 1 3 503.647 3.580 50 0 KHAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000014539509 553518353 /nfs/dbraw/zinc/51/83/53/553518353.db2.gz XTCNLYBPFIVGDK-SGIRGMQISA-N 1 3 526.653 3.520 50 0 KHAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000014539509 553518351 /nfs/dbraw/zinc/51/83/51/553518351.db2.gz XTCNLYBPFIVGDK-SGIRGMQISA-N 1 3 526.653 3.520 50 0 KHAAHO CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000014539510 553518335 /nfs/dbraw/zinc/51/83/35/553518335.db2.gz XTCNLYBPFIVGDK-FBLLAGFSSA-N 1 3 526.653 3.520 50 0 KHAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000014539510 553518332 /nfs/dbraw/zinc/51/83/32/553518332.db2.gz XTCNLYBPFIVGDK-FBLLAGFSSA-N 1 3 526.653 3.520 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014541214 553518528 /nfs/dbraw/zinc/51/85/28/553518528.db2.gz GZPDWWAPWJRVPK-ARNLJNQMSA-N 1 3 513.654 3.961 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014541214 553518527 /nfs/dbraw/zinc/51/85/27/553518527.db2.gz GZPDWWAPWJRVPK-ARNLJNQMSA-N 1 3 513.654 3.961 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014541215 553518516 /nfs/dbraw/zinc/51/85/16/553518516.db2.gz GZPDWWAPWJRVPK-JBRSBNLGSA-N 1 3 513.654 3.961 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[C@H](COc3cccc(F)c3)C2)cc1OC ZINC000014541215 553518515 /nfs/dbraw/zinc/51/85/15/553518515.db2.gz GZPDWWAPWJRVPK-JBRSBNLGSA-N 1 3 513.654 3.961 50 0 KHAAHO COc1ccc(CCN2C(=O)N(CCN(C)C)C(=O)C23CC[NH+](Cc2cn(C)c4ccccc24)CC3)cc1 ZINC000014744045 553519958 /nfs/dbraw/zinc/51/99/58/553519958.db2.gz RJUUIRGRSAKNBQ-UHFFFAOYSA-N 1 3 517.674 3.590 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014746334 553520139 /nfs/dbraw/zinc/52/01/39/553520139.db2.gz NIEVCEWZWKAJPZ-GVAUOCQISA-N 1 3 510.679 3.525 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014746334 553520138 /nfs/dbraw/zinc/52/01/38/553520138.db2.gz NIEVCEWZWKAJPZ-GVAUOCQISA-N 1 3 510.679 3.525 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014746335 553520016 /nfs/dbraw/zinc/52/00/16/553520016.db2.gz NIEVCEWZWKAJPZ-ISJGIBHGSA-N 1 3 510.679 3.525 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C[C@H](COc3ccc(C)nc3)C2)cc1OC ZINC000014746335 553520015 /nfs/dbraw/zinc/52/00/15/553520015.db2.gz NIEVCEWZWKAJPZ-ISJGIBHGSA-N 1 3 510.679 3.525 50 0 KHAAHO Cn1cc(CN2CCC3(CC2)C(=O)N(CCC[NH+](C)C)C(=O)N3CCc2ccccc2)c2ccccc21 ZINC000014752276 553520537 /nfs/dbraw/zinc/52/05/37/553520537.db2.gz CIMHCGZMCRPZAC-UHFFFAOYSA-N 1 3 501.675 3.972 50 0 KHAAHO CN1CCCC[C@H]1C(=O)N1CCN(CCOc2ccc(C[N@@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000014978739 553523282 /nfs/dbraw/zinc/52/32/82/553523282.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 1 3 515.702 3.874 50 0 KHAAHO CN1CCCC[C@H]1C(=O)N1CCN(CCOc2ccc(C[N@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000014978739 553523280 /nfs/dbraw/zinc/52/32/80/553523280.db2.gz VRTBMOBVTDDRRL-PMERELPUSA-N 1 3 515.702 3.874 50 0 KHAAHO CN1CCCC[C@@H]1C(=O)N1CCN(CCOc2ccc(C[N@@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000014978743 553523191 /nfs/dbraw/zinc/52/31/91/553523191.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 1 3 515.702 3.874 50 0 KHAAHO CN1CCCC[C@@H]1C(=O)N1CCN(CCOc2ccc(C[N@H+](C)Cc3ccc4ncccc4c3)cc2)CC1 ZINC000014978743 553523189 /nfs/dbraw/zinc/52/31/89/553523189.db2.gz VRTBMOBVTDDRRL-SSEXGKCCSA-N 1 3 515.702 3.874 50 0 KHAAHO CCC[NH+]1CCC(N[C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C(C)C)C2)CC1 ZINC000019770472 1066857947 /nfs/dbraw/zinc/85/79/47/1066857947.db2.gz QVYFYCZGJWNYIM-ZCYQVOJMSA-N 1 3 509.661 3.669 50 0 KHAAHO CCCN1CCC([NH2+][C@H]2C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)N(C(C)C)C2)CC1 ZINC000019770472 1066857941 /nfs/dbraw/zinc/85/79/41/1066857941.db2.gz QVYFYCZGJWNYIM-ZCYQVOJMSA-N 1 3 509.661 3.669 50 0 KHAAHO CCN1CC[NH+](C2CCN(C(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3cccc(C)c3)CC2)CC1 ZINC000019840440 553623276 /nfs/dbraw/zinc/62/32/76/553623276.db2.gz KKZJMSURFRKEGY-SVBPBHIXSA-N 1 3 507.748 3.754 50 0 KHAAHO CCN1CCN(Cc2ccc(NC(=O)C3=C(C)C(=O)OC34CC[NH+](Cc3ccccc3)CC4)cc2)CC1 ZINC000020531720 553669893 /nfs/dbraw/zinc/66/98/93/553669893.db2.gz WZNYLLACJDIERF-UHFFFAOYSA-N 1 3 502.659 3.671 50 0 biogenic KHAAHO CCCOc1ccc(N2C(=O)C[C@@H](NCCCCCC[NH2+][C@@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 ZINC000033353612 553926210 /nfs/dbraw/zinc/92/62/10/553926210.db2.gz UIZBCCFUSRDCKD-VSGBNLITSA-N 1 3 578.710 3.968 50 0 KHAAHO O=C(NCC[NH+]1CCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000035871572 554086132 /nfs/dbraw/zinc/08/61/32/554086132.db2.gz PQZBCIJUUFDXPQ-AHWVRZQESA-N 1 3 516.608 3.659 50 0 KHAAHO O=C1C[C@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000098044509 554128857 /nfs/dbraw/zinc/12/88/57/554128857.db2.gz SKLKNVNGXAFCCC-UIOOFZCWSA-N 1 3 579.484 3.922 50 0 KHAAHO CCCOc1ccc(N2C(=O)C[C@H](NCCCCCC[NH2+][C@H]3CC(=O)N(c4ccc(OCCC)cc4)C3=O)C2=O)cc1 ZINC000100095754 554216517 /nfs/dbraw/zinc/21/65/17/554216517.db2.gz UIZBCCFUSRDCKD-NSOVKSMOSA-N 1 3 578.710 3.968 50 0 KHAAHO O=C1C[C@@H](NCCCCCC[NH2+][C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570363 554421910 /nfs/dbraw/zinc/42/19/10/554421910.db2.gz SFWUSFPEFDFHJV-FGZHOGPDSA-N 1 3 531.440 3.697 50 0 KHAAHO O=C1C[C@H](NCCCCCC[NH2+][C@H]2CC(=O)N(c3ccc(Cl)cc3)C2=O)C(=O)N1c1ccc(Cl)cc1 ZINC000100570365 554421896 /nfs/dbraw/zinc/42/18/96/554421896.db2.gz SFWUSFPEFDFHJV-VXKWHMMOSA-N 1 3 531.440 3.697 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[C@H]3CCC[N@H+]3C)C2)cc1OC ZINC000101931261 554851779 /nfs/dbraw/zinc/85/17/79/554851779.db2.gz ODIZCMCYSQTDCL-ZRRKCSAHSA-N 1 3 548.728 3.870 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)C2)cc1OC ZINC000101931261 554851775 /nfs/dbraw/zinc/85/17/75/554851775.db2.gz ODIZCMCYSQTDCL-ZRRKCSAHSA-N 1 3 548.728 3.870 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[C@@H]3CCC[N@H+]3C)C2)cc1OC ZINC000101931265 554851892 /nfs/dbraw/zinc/85/18/92/554851892.db2.gz ODIZCMCYSQTDCL-REUBFRLUSA-N 1 3 548.728 3.870 50 0 KHAAHO COc1ccc(CN2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)C2)cc1OC ZINC000101931265 554851891 /nfs/dbraw/zinc/85/18/91/554851891.db2.gz ODIZCMCYSQTDCL-REUBFRLUSA-N 1 3 548.728 3.870 50 0 KHAAHO CC[NH+]1CCC(N[C@@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3cccc4ccccc43)C2)CC1 ZINC000102084215 554876312 /nfs/dbraw/zinc/87/63/12/554876312.db2.gz OMDJAJTZWXIFCI-PXJZQJOASA-N 1 3 528.697 3.944 50 0 KHAAHO COc1ccccc1N1CCN([C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCN(C)CC2)CC1 ZINC000102409778 554923302 /nfs/dbraw/zinc/92/33/02/554923302.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 1 3 533.761 3.652 50 0 KHAAHO COc1ccccc1N1CCN([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)N2CCCN(C)CC2)CC1 ZINC000102409778 554923299 /nfs/dbraw/zinc/92/32/99/554923299.db2.gz FVSXBXMDLDFVMO-URLMMPGGSA-N 1 3 533.761 3.652 50 0 KHAAHO CC[N@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000102534309 554954988 /nfs/dbraw/zinc/95/49/88/554954988.db2.gz YTEUIQHVEGMODO-ZRRKCSAHSA-N 1 3 548.728 3.870 50 0 KHAAHO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000102534309 554954985 /nfs/dbraw/zinc/95/49/85/554954985.db2.gz YTEUIQHVEGMODO-ZRRKCSAHSA-N 1 3 548.728 3.870 50 0 KHAAHO CC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000102534314 554955140 /nfs/dbraw/zinc/95/51/40/554955140.db2.gz YTEUIQHVEGMODO-REUBFRLUSA-N 1 3 548.728 3.870 50 0 KHAAHO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)CN(Cc2ccc(OC)c(OC)c2)C1 ZINC000102534314 554955139 /nfs/dbraw/zinc/95/51/39/554955139.db2.gz YTEUIQHVEGMODO-REUBFRLUSA-N 1 3 548.728 3.870 50 0 KHAAHO CN1CCCN(C(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016827 /nfs/dbraw/zinc/01/68/27/555016827.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 1 3 547.763 3.750 50 0 KHAAHO CN1CCCN(C(=O)CC[C@H]2C[N@@H+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)CC1 ZINC000102710961 555016825 /nfs/dbraw/zinc/01/68/25/555016825.db2.gz FJPDGNLVUBEKST-QCENPCRXSA-N 1 3 547.763 3.750 50 0 KHAAHO O=C(NCC[NH+]1CCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104916654 571387606 /nfs/dbraw/zinc/38/76/06/571387606.db2.gz PQZBCIJUUFDXPQ-AOYPEHQESA-N 1 3 516.608 3.659 50 0 KHAAHO O=C(NCC[NH+]1CCCC1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@H]12 ZINC000104916657 571387560 /nfs/dbraw/zinc/38/75/60/571387560.db2.gz PQZBCIJUUFDXPQ-AZGAKELHSA-N 1 3 516.608 3.659 50 0 KHAAHO O=C(NCC[NH+]1CCCC1)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CCOc3ccccc3)C[C@@H]12 ZINC000169677244 571554852 /nfs/dbraw/zinc/55/48/52/571554852.db2.gz PQZBCIJUUFDXPQ-RSXGOPAZSA-N 1 3 516.608 3.659 50 0 KHAAHO c1ccc([Si](c2ccccc2)(c2ccccc2)N2CC[NH+]([Si](c3ccccc3)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000169817351 1066489213 /nfs/dbraw/zinc/48/92/13/1066489213.db2.gz PVCFHMJOPXBQJL-UHFFFAOYSA-N 1 3 602.930 3.938 50 0 KHAAHO O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCN(C2CCCC2)CC1 ZINC000257182849 1066295401 /nfs/dbraw/zinc/29/54/01/1066295401.db2.gz GXPJFYHYJITORL-JGOFXRRVSA-N 1 3 507.723 3.654 50 0 KHAAHO O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@@H](CN1C(=O)c1cccnc1)[C@@H]23)N1CCN(C2CCCC2)CC1 ZINC000257182849 1066295394 /nfs/dbraw/zinc/29/53/94/1066295394.db2.gz GXPJFYHYJITORL-JGOFXRRVSA-N 1 3 507.723 3.654 50 0 KHAAHO