smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([N-]S(=O)(=O)c2cc(NC(=O)CNC(=O)c3ncccc3[O-])ccc2C)c1 ZINC001290172104 1061916386 /nfs/dbraw/zinc/91/63/86/1061916386.db2.gz VDNXNXNXGHNESB-UHFFFAOYSA-N -2 3 454.508 2.573 20 0 JFADHL COC1(CNC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])CCOCC1 ZINC001295342225 1063269624 /nfs/dbraw/zinc/26/96/24/1063269624.db2.gz ISZTVSOLIGAIJT-UHFFFAOYSA-N -2 3 454.932 2.772 20 0 JFADHL CCCCCN(CC(N)=O)C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001295466712 1063472895 /nfs/dbraw/zinc/47/28/95/1063472895.db2.gz XHHNPHKFNZZBNS-UHFFFAOYSA-N -2 3 453.948 2.964 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@H]2CCCc3nn(C)cc32)c1 ZINC001295505744 1063542430 /nfs/dbraw/zinc/54/24/30/1063542430.db2.gz UFTBJWRYHNFFFH-HNNXBMFYSA-N -2 3 456.524 2.994 20 0 JFADHL Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)Nc1cc(C(F)(F)F)ccc1[N-]S(C)(=O)=O ZINC001293126831 1065778186 /nfs/dbraw/zinc/77/81/86/1065778186.db2.gz UKTUZJYGUDASNY-UHFFFAOYSA-N -2 3 457.434 2.623 20 0 JFADHL Cc1nc2cc(=O)[n-]n2c(C)c1CNC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC001293324463 1065949036 /nfs/dbraw/zinc/94/90/36/1065949036.db2.gz GMBGZUPGKZUWAA-UHFFFAOYSA-N -2 3 451.508 2.783 20 0 JFADHL COCCCOC1CN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])C1 ZINC001294248847 1061756107 /nfs/dbraw/zinc/75/61/07/1061756107.db2.gz XANWTKBSEUZFSI-UHFFFAOYSA-N -2 3 454.932 2.724 20 0 JFADHL CC(C)COC[C@H](O)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001294775168 1062373690 /nfs/dbraw/zinc/37/36/90/1062373690.db2.gz VCOJTGSRTSCABM-MRXNPFEDSA-N -2 3 456.948 2.610 20 0 JFADHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(C)C[C@H](C)c3nnn[n-]3)c2)cc1 ZINC001296063501 1064129473 /nfs/dbraw/zinc/12/94/73/1064129473.db2.gz IVFCBKSIJKWZTA-HNNXBMFYSA-N -2 3 458.544 2.583 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@@H]2CCc3ncncc3C2)c1 ZINC001295505544 1063541703 /nfs/dbraw/zinc/54/17/03/1063541703.db2.gz PQJJRTSOGAPANS-CQSZACIVSA-N -2 3 454.508 2.735 20 0 JFADHL NC(=O)C1CCC(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])CC1 ZINC001293112600 1065758324 /nfs/dbraw/zinc/75/83/24/1065758324.db2.gz YYKDRGLBXOUOHT-UHFFFAOYSA-N -2 3 451.932 2.620 20 0 JFADHL O=Cc1ccc(-c2ccc(C(=O)NCC[N-]S(=O)(=O)c3ccc(Cl)s3)c([O-])c2)o1 ZINC001295351388 1063298231 /nfs/dbraw/zinc/29/82/31/1063298231.db2.gz CCFXUJYDALQIMO-UHFFFAOYSA-N -2 3 454.913 2.888 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)NCCCNc2ccccn2)c1 ZINC001293929097 1066409003 /nfs/dbraw/zinc/40/90/03/1066409003.db2.gz PEUIUVLRLDEPRL-UHFFFAOYSA-N -2 3 456.524 2.829 20 0 JFADHL NC(=O)[C@H]1CCCC[C@@H]1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001294145757 1061632370 /nfs/dbraw/zinc/63/23/70/1061632370.db2.gz JUBWRQABOJBHSU-RDJZCZTQSA-N -2 3 451.932 2.620 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(CO)cc2OC)c1 ZINC001295505117 1063540905 /nfs/dbraw/zinc/54/09/05/1063540905.db2.gz JAJZZLUYOWITLC-UHFFFAOYSA-N -2 3 458.492 2.955 20 0 JFADHL COCCn1ccc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])n1 ZINC001292543108 1065265339 /nfs/dbraw/zinc/26/53/39/1065265339.db2.gz KCOJZLNOPLAAPN-UHFFFAOYSA-N -2 3 450.904 2.942 20 0 JFADHL NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001294145758 1061632438 /nfs/dbraw/zinc/63/24/38/1061632438.db2.gz JUBWRQABOJBHSU-WBVHZDCISA-N -2 3 451.932 2.620 20 0 JFADHL CC(C)COC[C@@H](O)CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001294775167 1062373618 /nfs/dbraw/zinc/37/36/18/1062373618.db2.gz VCOJTGSRTSCABM-INIZCTEOSA-N -2 3 456.948 2.610 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)c1 ZINC001295336999 1063260858 /nfs/dbraw/zinc/26/08/58/1063260858.db2.gz AWRGSARBGZJYOM-ZDUSSCGKSA-N -2 3 450.513 2.662 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@H]2CCc3ncncc3C2)c1 ZINC001295505543 1063541775 /nfs/dbraw/zinc/54/17/75/1063541775.db2.gz PQJJRTSOGAPANS-AWEZNQCLSA-N -2 3 454.508 2.735 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc3nnn(C)c3c2)c1 ZINC001295505524 1063541939 /nfs/dbraw/zinc/54/19/39/1063541939.db2.gz PEBMHBZLDBZBFW-UHFFFAOYSA-N -2 3 453.480 2.736 20 0 JFADHL CCOCCOC1CN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2[O-])C1 ZINC001295697110 1063724572 /nfs/dbraw/zinc/72/45/72/1063724572.db2.gz ZOEYZENPILWCGK-UHFFFAOYSA-N -2 3 454.932 2.724 20 0 JFADHL NC(=O)[C@@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001294145755 1061632399 /nfs/dbraw/zinc/63/23/99/1061632399.db2.gz JUBWRQABOJBHSU-NVXWUHKLSA-N -2 3 451.932 2.620 20 0 JFADHL CN(C(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])C1(C(N)=O)CCCC1 ZINC001295192480 1063013096 /nfs/dbraw/zinc/01/30/96/1063013096.db2.gz UKULZUXUHOPOAP-UHFFFAOYSA-N -2 3 451.932 2.717 20 0 JFADHL NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-] ZINC001294145754 1061631288 /nfs/dbraw/zinc/63/12/88/1061631288.db2.gz JUBWRQABOJBHSU-DOTOQJQBSA-N -2 3 451.932 2.620 20 0 JFADHL O=C(CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1[O-])NC1CCCC1 ZINC001290460974 1062241626 /nfs/dbraw/zinc/24/16/26/1062241626.db2.gz CXULEYDUWWOFSZ-UHFFFAOYSA-N -2 3 451.932 2.635 20 0 JFADHL CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N(C)C[C@@H](C)c3nnn[n-]3)c2)cc1 ZINC001296063504 1064129577 /nfs/dbraw/zinc/12/95/77/1064129577.db2.gz IVFCBKSIJKWZTA-OAHLLOKOSA-N -2 3 458.544 2.583 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)[C@@H]2CCCc3nn(C)cc32)c1 ZINC001295505745 1063542556 /nfs/dbraw/zinc/54/25/56/1063542556.db2.gz UFTBJWRYHNFFFH-OAHLLOKOSA-N -2 3 456.524 2.994 20 0 JFADHL CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)c1ccc(I)c([O-])c1 ZINC001295601327 1063645914 /nfs/dbraw/zinc/64/59/14/1063645914.db2.gz OMVWUVRZNATUCB-UHFFFAOYSA-N -2 3 450.229 2.760 20 0 JFADHL O=C(NCc1ccc([O-])c(Br)c1)c1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC001294871555 1062578853 /nfs/dbraw/zinc/57/88/53/1062578853.db2.gz CTZBQKTYAQPOSI-UHFFFAOYSA-N -2 3 455.330 2.575 20 0 JFADHL COc1ccccc1[N-]S(=O)(=O)c1ccc([O-])c(NC(=O)Cc2cnn3c2CCCC3)c1 ZINC001295505516 1063541882 /nfs/dbraw/zinc/54/18/82/1063541882.db2.gz OZNFRUBKAWGNKP-UHFFFAOYSA-N -2 3 456.524 2.916 20 0 JFADHL CCOC(=O)c1ccc(NC(=O)c2ccc3c(c2)[n-]c(=S)n(CCCOC)c3=O)c([O-])c1 ZINC001295836510 1063853497 /nfs/dbraw/zinc/85/34/97/1063853497.db2.gz HVEZGZGIXZJVHC-UHFFFAOYSA-N -2 3 457.508 2.856 20 0 JFADHL