smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[n-]c(=S)[nH]c2c1CN(CCCN1CCN(CCCN3CNc4[nH]c(=S)[n-]c(=O)c4C3)CC1)CN2 ZINC000022795742 553750872 /nfs/dbraw/zinc/75/08/72/553750872.db2.gz YCCSLVYARLVHRE-UHFFFAOYSA-N -2 3 534.716 1.059 40 0 KDABHL CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875874 553843946 /nfs/dbraw/zinc/84/39/46/553843946.db2.gz SXOZSDJHGMAEGZ-IGKKHSBFSA-N -3 3 516.455 1.925 40 0 biogenic,in-vitro KDABHL CC(=O)O[C@H]1[C@@H](O)[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)O[C@@H](C)[C@@H]1OC(C)=O ZINC000028875874 553843943 /nfs/dbraw/zinc/84/39/43/553843943.db2.gz SXOZSDJHGMAEGZ-IGKKHSBFSA-N -2 3 516.455 1.925 40 0 biogenic,in-vitro KDABHL CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3cnc4cccnc4c3[O-])c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000059817121 554431052 /nfs/dbraw/zinc/43/10/52/554431052.db2.gz XMQVYNAURODYCQ-SLFBBCNNSA-N -2 3 521.555 1.438 40 0 in-man KDABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1C(=O)N1CCOCC1 ZINC000060028273 554491782 /nfs/dbraw/zinc/49/17/82/554491782.db2.gz SPZLARNIWGSKRU-UHFFFAOYSA-N -2 3 533.588 1.559 40 0 KDABHL CCCc1nc(C(C)(C)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000077312056 553663400 /nfs/dbraw/zinc/66/34/00/553663400.db2.gz WEKAQESFGDVLAF-UMWNSNATSA-N -3 3 622.635 1.573 40 0 in-vitro KDABHL CCCc1nc(C(C)(C)O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(C(=O)[O-])n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000077312056 553663397 /nfs/dbraw/zinc/66/33/97/553663397.db2.gz WEKAQESFGDVLAF-UMWNSNATSA-N -3 3 622.635 1.573 40 0 in-vitro KDABHL CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000095611937 553705835 /nfs/dbraw/zinc/70/58/35/553705835.db2.gz NTSBFTNRWQVBCA-IVGDYKFASA-N -2 3 795.939 1.125 40 0 KDABHL CCn1c([O-])c(Cc2ccc(Cc3c([O-])n(CC)c(=S)n(CC)c3=O)cc2)c(=O)n(CC)c1=S ZINC000100644143 554436665 /nfs/dbraw/zinc/43/66/65/554436665.db2.gz BXOIHILUVAORSK-UHFFFAOYSA-N -2 3 502.662 1.995 40 0 KDABHL CC(=O)O[C@@H]1[C@@H](C)O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc([O-])cc2)[C@@H](O)[C@H]1OC(C)=O ZINC000100828911 562808130 /nfs/dbraw/zinc/80/81/30/562808130.db2.gz SXOZSDJHGMAEGZ-PATWHGEKSA-N -3 3 516.455 1.925 40 0 endogenous,in-man KDABHL CC(=O)O[C@@H]1[C@@H](C)O[C@H](Oc2c(=O)c3c([O-])cc([O-])cc3oc2-c2ccc(O)cc2)[C@@H](O)[C@H]1OC(C)=O ZINC000100828911 562808129 /nfs/dbraw/zinc/80/81/29/562808129.db2.gz SXOZSDJHGMAEGZ-PATWHGEKSA-N -2 3 516.455 1.925 40 0 endogenous,in-man KDABHL CSCC[C@@H](NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CN[C@@H](CCSC)C(=O)[O-])cc2)cc1)C(=O)[O-] ZINC000104358653 571379425 /nfs/dbraw/zinc/37/94/25/571379425.db2.gz GMAYADLDIZTBDK-SZPZYZBQSA-N -2 3 626.779 1.988 40 0 KDABHL C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000257214868 572307725 /nfs/dbraw/zinc/30/77/25/572307725.db2.gz CNUOLZIVBSXOHS-JTSKRJEESA-N -2 3 552.378 1.562 40 0 KDABHL C[C@]1(O)CC2(CCN(C(=O)c3ccc(OCC(=O)[O-])cc3)CC2)OC[C@@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000257273139 572313278 /nfs/dbraw/zinc/31/32/78/572313278.db2.gz NFKLWXONGIRDMQ-JTSKRJEESA-N -2 3 507.927 1.453 40 0 KDABHL C[C@]1(O)CC2(CCN(C(=O)c3cccc(OCC(=O)[O-])c3)CC2)OC[C@@H]1n1cc(Br)c(=O)[n-]c1=O ZINC000257301037 572315915 /nfs/dbraw/zinc/31/59/15/572315915.db2.gz RWRWUTLLFSEQJK-JTSKRJEESA-N -2 3 552.378 1.562 40 0 KDABHL CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4[O-])c(=O)n32)cc1OCC ZINC000408939833 1066398846 /nfs/dbraw/zinc/39/88/46/1066398846.db2.gz UMICQVMORUMNQN-BNAVABCISA-N -2 3 606.682 1.831 40 0 KDABHL CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4[O-])c(=O)n32)cc1OCC ZINC000408939836 1066209458 /nfs/dbraw/zinc/20/94/58/1066209458.db2.gz UMICQVMORUMNQN-IQUHHMSDSA-N -2 3 606.682 1.831 40 0 KDABHL CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4[O-])c(=O)n32)cc1OCC ZINC000408939838 1066398943 /nfs/dbraw/zinc/39/89/43/1066398943.db2.gz UMICQVMORUMNQN-RWGFAJFZSA-N -2 3 606.682 1.831 40 0 KDABHL CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3sc(=Cc4c(=O)[n-]c(=S)n(-c5ccccc5)c4[O-])c(=O)n32)cc1OCC ZINC000408939840 1066209705 /nfs/dbraw/zinc/20/97/05/1066209705.db2.gz UMICQVMORUMNQN-XZWFBABRSA-N -2 3 606.682 1.831 40 0 KDABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043184 1066401912 /nfs/dbraw/zinc/40/19/12/1066401912.db2.gz YADTWKNLURWCCA-DLKZCTAGSA-N -2 3 678.745 1.765 40 0 KDABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043185 1066401620 /nfs/dbraw/zinc/40/16/20/1066401620.db2.gz YADTWKNLURWCCA-HOTYOMHHSA-N -2 3 678.745 1.765 40 0 KDABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043186 1066401859 /nfs/dbraw/zinc/40/18/59/1066401859.db2.gz YADTWKNLURWCCA-LEWNJWSRSA-N -2 3 678.745 1.765 40 0 KDABHL CCOC(=O)C1=C(C)N=c2sc(=Cc3c(=O)[n-]c(=S)n(-c4ccccc4)c3[O-])c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1 ZINC000409043187 1066401947 /nfs/dbraw/zinc/40/19/47/1066401947.db2.gz YADTWKNLURWCCA-QNYSSNLOSA-N -2 3 678.745 1.765 40 0 KDABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000575426250 1066346436 /nfs/dbraw/zinc/34/64/36/1066346436.db2.gz PPRJHTKJWRMUFF-FCHUYYIVSA-N -3 3 638.698 1.854 40 0 KDABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000575426251 1066346174 /nfs/dbraw/zinc/34/61/74/1066346174.db2.gz PPRJHTKJWRMUFF-FGZHOGPDSA-N -3 3 638.698 1.854 40 0 KDABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000575426252 1066346252 /nfs/dbraw/zinc/34/62/52/1066346252.db2.gz PPRJHTKJWRMUFF-VXKWHMMOSA-N -3 3 638.698 1.854 40 0 KDABHL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2cc(C(=O)[O-])ccc2C)cc1 ZINC000575426253 1066346513 /nfs/dbraw/zinc/34/65/13/1066346513.db2.gz PPRJHTKJWRMUFF-YADHBBJMSA-N -3 3 638.698 1.854 40 0 KDABHL