smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@@H]2O ZINC000004533603 561694994 /nfs/dbraw/zinc/69/49/94/561694994.db2.gz DRYDKQOPVBDZMQ-ZKHWAINJSA-N -1 2 638.578 2.164 1 30 KEEFLM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000026580276 561805822 /nfs/dbraw/zinc/80/58/22/561805822.db2.gz YOWOQWLJRHUIFT-IZFXNUPESA-N -1 2 541.670 2.010 1 30 KEEFLM C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C[C@H](NC(=O)[C@H](CS)Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000026580277 561805839 /nfs/dbraw/zinc/80/58/39/561805839.db2.gz YOWOQWLJRHUIFT-OLCDPMAZSA-N -1 2 541.670 2.010 1 30 KEEFLM COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1 ZINC000028821916 561966575 /nfs/dbraw/zinc/96/65/75/561966575.db2.gz MIWKSVSJZMYHBD-SFTDATJTSA-N -1 2 517.475 2.075 1 30 KEEFLM COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1 ZINC000028821916 561966574 /nfs/dbraw/zinc/96/65/74/561966574.db2.gz MIWKSVSJZMYHBD-SFTDATJTSA-N -1 2 517.475 2.075 1 30 KEEFLM NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)s1 ZINC000034718084 562040314 /nfs/dbraw/zinc/04/03/14/562040314.db2.gz OHRYCEHSEHQRKH-UHFFFAOYSA-N -1 2 617.475 2.154 1 30 KEEFLM CC/C=C\C[C@@H]1[C@H](CC(=O)[C@@H](O)CCCCCCCC(=O)[O-])O[C@]2(O)C[C@@]13C(=CC2=O)N(C)C[C@@H]3O ZINC000040391592 562073589 /nfs/dbraw/zinc/07/35/89/562073589.db2.gz HXDCZOUEOAHBBC-ALCUAHEPSA-N -1 2 507.624 2.331 1 30 KEEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780567 562681952 /nfs/dbraw/zinc/68/19/52/562681952.db2.gz PUJIDWAOUZNFCG-CLJLJLNGSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780567 562681951 /nfs/dbraw/zinc/68/19/51/562681951.db2.gz PUJIDWAOUZNFCG-CLJLJLNGSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780567 562681950 /nfs/dbraw/zinc/68/19/50/562681950.db2.gz PUJIDWAOUZNFCG-CLJLJLNGSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780568 562681923 /nfs/dbraw/zinc/68/19/23/562681923.db2.gz PUJIDWAOUZNFCG-IZZNHLLZSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780568 562681922 /nfs/dbraw/zinc/68/19/22/562681922.db2.gz PUJIDWAOUZNFCG-IZZNHLLZSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780568 562681921 /nfs/dbraw/zinc/68/19/21/562681921.db2.gz PUJIDWAOUZNFCG-IZZNHLLZSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780609 562681963 /nfs/dbraw/zinc/68/19/63/562681963.db2.gz SIPJENGYWFHSAQ-CLJLJLNGSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780609 562681962 /nfs/dbraw/zinc/68/19/62/562681962.db2.gz SIPJENGYWFHSAQ-CLJLJLNGSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780609 562681961 /nfs/dbraw/zinc/68/19/61/562681961.db2.gz SIPJENGYWFHSAQ-CLJLJLNGSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC(=O)C(=C(C)[O-])C(=O)[C@@]31C ZINC000049780610 562681983 /nfs/dbraw/zinc/68/19/83/562681983.db2.gz SIPJENGYWFHSAQ-IZZNHLLZSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC(=O)C(C(C)=O)=C([O-])[C@@]31C ZINC000049780610 562681982 /nfs/dbraw/zinc/68/19/82/562681982.db2.gz SIPJENGYWFHSAQ-IZZNHLLZSA-N -1 2 551.464 2.493 1 30 KEEFLM CO[C@H]1Oc2cc(O)c3c(c2C(=O)N1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC([O-])=C(C(C)=O)C(=O)[C@@]31C ZINC000049780610 562681981 /nfs/dbraw/zinc/68/19/81/562681981.db2.gz SIPJENGYWFHSAQ-IZZNHLLZSA-N -1 2 551.464 2.493 1 30 KEEFLM COc1c(N2CCN(CN3C(=O)/C(=N\O)c4ccccc43)CC2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21 ZINC000066104850 562711762 /nfs/dbraw/zinc/71/17/62/562711762.db2.gz IVEVNQWDBQMODU-ANYBSYGZSA-N -1 2 535.532 2.487 1 30 KEEFLM COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@H](C)[C@H](O)[C@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@@H]2O ZINC000150347410 562843204 /nfs/dbraw/zinc/84/32/04/562843204.db2.gz DRYDKQOPVBDZMQ-HFEWAROQSA-N -1 2 638.578 2.164 1 30 KEEFLM COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@@H](C)[C@H]2O ZINC000150347861 565202022 /nfs/dbraw/zinc/20/20/22/565202022.db2.gz DRYDKQOPVBDZMQ-ZYTUNARQSA-N -1 2 638.578 2.164 1 30 biogenic,in-vitro KEEFLM COC(=O)[C@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)C[C@@H](C)[C@H]2O ZINC000150347861 565202013 /nfs/dbraw/zinc/20/20/13/565202013.db2.gz DRYDKQOPVBDZMQ-ZYTUNARQSA-N -1 2 638.578 2.164 1 30 biogenic,in-vitro KEEFLM COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)C[C@H](C)[C@H]2O ZINC000150364547 565204169 /nfs/dbraw/zinc/20/41/69/565204169.db2.gz DRYDKQOPVBDZMQ-YAWWPCPNSA-N -1 2 638.578 2.164 1 30 biogenic,in-vitro KEEFLM COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C([O-])=C4C(=O)C[C@@H](C)[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)C[C@H](C)[C@H]2O ZINC000150364547 565204160 /nfs/dbraw/zinc/20/41/60/565204160.db2.gz DRYDKQOPVBDZMQ-YAWWPCPNSA-N -1 2 638.578 2.164 1 30 biogenic,in-vitro KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](C[NH+]3CCN(C)CC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150554053 562844690 /nfs/dbraw/zinc/84/46/90/562844690.db2.gz WVVWVGXFZGDPTN-TZOYRCABSA-N -1 2 686.220 2.222 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](C[NH+]3CCN(C)CC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150554058 562844687 /nfs/dbraw/zinc/84/46/87/562844687.db2.gz WVVWVGXFZGDPTN-QJCFEGQGSA-N -1 2 686.220 2.222 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](C[NH+]3CCN(C)CC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150554062 562844683 /nfs/dbraw/zinc/84/46/83/562844683.db2.gz WVVWVGXFZGDPTN-IDYZAIHJSA-N -1 2 686.220 2.222 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](C[NH+]3CCN(C)CC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150554066 562844693 /nfs/dbraw/zinc/84/46/93/562844693.db2.gz WVVWVGXFZGDPTN-ABCYJOGFSA-N -1 2 686.220 2.222 1 30 KEEFLM COC(=O)[C@]12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4C(=O)CC[C@H](O)[C@@]4(C(=O)OC)O5)c(O)c3C([O-])=C1C(=O)CC[C@@H]2O ZINC000150565354 562844978 /nfs/dbraw/zinc/84/49/78/562844978.db2.gz NCPFIXCVFFDLAF-WOQPHPHSSA-N -1 2 638.578 2.289 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](C[NH+]3CCOCC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150584784 562845740 /nfs/dbraw/zinc/84/57/40/562845740.db2.gz QWYYHFWEXNLUAN-DKBPGFSOSA-N -1 2 673.177 2.307 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@@H](C[NH+]3CCOCC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150584787 562845751 /nfs/dbraw/zinc/84/57/51/562845751.db2.gz QWYYHFWEXNLUAN-DBRMMBLCSA-N -1 2 673.177 2.307 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](C[NH+]3CCOCC3)S[C@H]2c2ccc(Cl)cc2)cc1 ZINC000150584792 562845745 /nfs/dbraw/zinc/84/57/45/562845745.db2.gz QWYYHFWEXNLUAN-NPGWQRQMSA-N -1 2 673.177 2.307 1 30 KEEFLM COc1ccc(/C=N/c2nc3[n-]nc(C)n3c(=O)c2S(=O)(=O)[N-]N2C(=O)[C@H](C[NH+]3CCOCC3)S[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000150584795 562845755 /nfs/dbraw/zinc/84/57/55/562845755.db2.gz QWYYHFWEXNLUAN-QOGRRDQGSA-N -1 2 673.177 2.307 1 30 KEEFLM COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O[P@](=O)([O-])O ZINC000169711942 562871217 /nfs/dbraw/zinc/87/12/17/562871217.db2.gz YYCVKJRGQAAJDT-CRAIPNDOSA-N -1 2 602.936 2.252 1 30 KEEFLM COC(=O)N[C@@H]1CCN(c2cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c2Cl)C[C@H]1O[P@@](=O)([O-])O ZINC000169711942 562871216 /nfs/dbraw/zinc/87/12/16/562871216.db2.gz YYCVKJRGQAAJDT-CRAIPNDOSA-N -1 2 602.936 2.252 1 30 KEEFLM CC[C@H]1C[C@@H]2C[C@H]3[C@H]([C@@H]2[C@H]1C)[C@@H](O)C[C@H]1C=CC(O)=C2C(=O)N[C@@H](C2=O)[C@@H](O)CCNC(=O)/C=C\C[C@H]31 ZINC000299849606 562890500 /nfs/dbraw/zinc/89/05/00/562890500.db2.gz ORNAXAMDOONKBX-AKUQUMFLSA-N -1 2 512.647 2.181 1 30 KEEFLM CC[C@H]1C[C@@H]2C[C@H]3[C@H]([C@@H]2[C@H]1C)[C@@H](O)C[C@H]1C=CC(O)=C2C(=O)N[C@@H](C2=O)[C@H](O)CCNC(=O)/C=C\C[C@H]31 ZINC000299849610 562890515 /nfs/dbraw/zinc/89/05/15/562890515.db2.gz ORNAXAMDOONKBX-YCGSVYCOSA-N -1 2 512.647 2.181 1 30 KEEFLM CCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO[P@](=O)([O-])O)O3)c(=O)[nH]c2=O)nn1 ZINC000473145994 562901342 /nfs/dbraw/zinc/90/13/42/562901342.db2.gz CAQCKFDQZLJNPZ-XUVXKRRUSA-N -1 2 529.531 2.030 1 30 KEEFLM CCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO[P@@](=O)([O-])O)O3)c(=O)[nH]c2=O)nn1 ZINC000473145994 562901341 /nfs/dbraw/zinc/90/13/41/562901341.db2.gz CAQCKFDQZLJNPZ-XUVXKRRUSA-N -1 2 529.531 2.030 1 30 KEEFLM