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([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)[N-]C(=O)C1=O ZINC000003582325 562927265 /nfs/dbraw/zinc/92/72/65/562927265.db2.gz YTELTTQMHNMWPW-UHFFFAOYSA-N -3 1 470.872 2.066 1 0 JEAFML Cc1c(CNc2ccc(Cl)c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c2)ccc2nc(N)nc(N)c12 ZINC000027525172 563045503 /nfs/dbraw/zinc/04/55/03/563045503.db2.gz SGUMXALIXOMJSH-HNNXBMFYSA-N -2 1 472.889 2.026 1 0 JEAFML Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C(=O)[O-])cc3C(=O)[O-])cc2)n1 ZINC000027551058 563045934 /nfs/dbraw/zinc/04/59/34/563045934.db2.gz YFKKEYCDNGRSLW-UHFFFAOYSA-N -2 1 456.436 2.235 1 0 JEAFML CC(C)C[C@@H](N[P@](=O)([O-])CNC(=O)OCc1ccccc1)[C@@H](O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000027886284 563052829 /nfs/dbraw/zinc/05/28/29/563052829.db2.gz CMUWFJKNQOZJLH-CEXWTWQISA-N -2 1 473.507 2.467 1 0 JEAFML CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860271 563002073 /nfs/dbraw/zinc/00/20/73/563002073.db2.gz DNHOZBARQJWCQC-KRWDZBQOSA-N -2 1 485.437 2.445 1 0 JEAFML CC(C)C[C@H](N[C@H](O)[C@H](CC(C)C)N[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000027886293 563052805 /nfs/dbraw/zinc/05/28/05/563052805.db2.gz CMUWFJKNQOZJLH-GBESFXJTSA-N -2 1 473.507 2.467 1 0 JEAFML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cccc(-c2cnn(CCN3CCOCC3)c2)c1 ZINC000045245641 563181794 /nfs/dbraw/zinc/18/17/94/563181794.db2.gz MQVAGKUGJBLFDH-UHFFFAOYSA-N -2 1 456.524 2.381 1 0 JEAFML Nc1nc(OCCc2ccccc2)nc2c1ncn2CCCCO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000043079092 563166992 /nfs/dbraw/zinc/16/69/92/563166992.db2.gz KHAOVLCDTJYIKK-UHFFFAOYSA-N -2 1 487.346 2.037 1 0 JEAFML Nc1nc(OCCc2ccccc2)nc2c1ncn2CCCCO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000043079092 563166993 /nfs/dbraw/zinc/16/69/93/563166993.db2.gz KHAOVLCDTJYIKK-UHFFFAOYSA-N -2 1 487.346 2.037 1 0 JEAFML Cc1c(CCO[P@@](=O)([O-])O[P@@](=O)([O-])O)sc(=S)n1Cc1cnc(C)nc1N ZINC000013551333 560219774 /nfs/dbraw/zinc/21/97/74/560219774.db2.gz SYRCOKXTJAASDE-UHFFFAOYSA-N -2 1 456.379 2.085 1 0 in-vitro,metabolite JEAFML Cc1c(CCO[P@@](=O)([O-])O[P@](=O)([O-])O)sc(=S)n1Cc1cnc(C)nc1N ZINC000013551333 560219776 /nfs/dbraw/zinc/21/97/76/560219776.db2.gz SYRCOKXTJAASDE-UHFFFAOYSA-N -2 1 456.379 2.085 1 0 in-vitro,metabolite JEAFML O=C([O-])C1N=C(c2cscc2NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)[N-]C(=O)C1=O ZINC000003582091 562927197 /nfs/dbraw/zinc/92/71/97/562927197.db2.gz OUOJKLCLNSIIGC-UHFFFAOYSA-N -3 1 470.872 2.066 1 0 JEAFML O=C([O-])[C@@H](C[P@@](=O)([O-])O)NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1 ZINC000013860273 563002085 /nfs/dbraw/zinc/00/20/85/563002085.db2.gz OKJZIZVNNATHRC-GOSISDBHSA-N -2 1 497.448 2.274 1 0 JEAFML O=C([O-])[C@H](C[P@@](=O)([O-])O)NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1 ZINC000003587536 562927203 /nfs/dbraw/zinc/92/72/03/562927203.db2.gz OKJZIZVNNATHRC-SFHVURJKSA-N -2 1 497.448 2.274 1 0 JEAFML CC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1C(=O)N(Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000026748529 563035072 /nfs/dbraw/zinc/03/50/72/563035072.db2.gz YSRVQAHAXCLQNP-ACRUOGEOSA-N -2 1 467.522 2.358 1 0 JEAFML CC(=O)O[C@@H]1C[C@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N(CC(=O)[O-])c2ccccc21 ZINC000013737330 562986133 /nfs/dbraw/zinc/98/61/33/562986133.db2.gz QOCRVMPEJMYGJB-IRFCIJBXSA-N -2 1 454.479 2.156 1 0 JEAFML O=c1c(C(c2ccc(Cl)cc2)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000013635512 562980095 /nfs/dbraw/zinc/98/00/95/562980095.db2.gz XLDKWDOFGNUSAO-LLVKDONJSA-N -2 1 462.940 2.256 1 0 JEAFML O=C([O-])[C@H]1[C@@H](C(=O)[O-])NCCN1C(=O)c1ccc2c(c1)CCc1cc(Br)ccc1-2 ZINC000013642347 562980365 /nfs/dbraw/zinc/98/03/65/562980365.db2.gz HRIUAKLNJFGFHN-ZWKOTPCHSA-N -2 1 459.296 2.167 1 0 JEAFML Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860235 563001963 /nfs/dbraw/zinc/00/19/63/563001963.db2.gz SSGASICGZBSISG-OAHLLOKOSA-N -2 1 491.828 2.055 1 0 JEAFML Cn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860235 563001964 /nfs/dbraw/zinc/00/19/64/563001964.db2.gz SSGASICGZBSISG-OAHLLOKOSA-N -2 1 491.828 2.055 1 0 JEAFML Cn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860235 563001965 /nfs/dbraw/zinc/00/19/65/563001965.db2.gz SSGASICGZBSISG-OAHLLOKOSA-N -2 1 491.828 2.055 1 0 JEAFML Cc1c(CNc2ccc(Cl)c(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c2)ccc2nc(N)nc(N)c12 ZINC000016951198 563013219 /nfs/dbraw/zinc/01/32/19/563013219.db2.gz SGUMXALIXOMJSH-OAHLLOKOSA-N -2 1 472.889 2.026 1 0 JEAFML O=c1c(C(c2ccc(Cl)cc2)c2c([O-])nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000013635515 562980120 /nfs/dbraw/zinc/98/01/20/562980120.db2.gz XLDKWDOFGNUSAO-NSHDSACASA-N -2 1 462.940 2.256 1 0 JEAFML Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003588007 562927269 /nfs/dbraw/zinc/92/72/69/562927269.db2.gz SSGASICGZBSISG-HNNXBMFYSA-N -2 1 491.828 2.055 1 0 JEAFML Cn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003588007 562927270 /nfs/dbraw/zinc/92/72/70/562927270.db2.gz SSGASICGZBSISG-HNNXBMFYSA-N -2 1 491.828 2.055 1 0 JEAFML Cn1c(Cc2nc3ccc(Cl)cc3[nH]2)nc2ccc(C(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000003588007 562927271 /nfs/dbraw/zinc/92/72/71/562927271.db2.gz SSGASICGZBSISG-HNNXBMFYSA-N -2 1 491.828 2.055 1 0 JEAFML CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-])cc21 ZINC000013860272 563002062 /nfs/dbraw/zinc/00/20/62/563002062.db2.gz DNHOZBARQJWCQC-QGZVFWFLSA-N -2 1 485.437 2.445 1 0 JEAFML CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC(C)C)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000014976282 563010377 /nfs/dbraw/zinc/01/03/77/563010377.db2.gz QLFFWDQEWFNAKS-GIVPXCGWSA-N -2 1 492.513 2.159 1 0 JEAFML