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-])c1nc(-c2cscc2NC(=O)[N-]S(=O)(=O)c2cccc(Cl)c2Cl)[nH]c(=O)c1O ZINC000003582076 561681948 /nfs/dbraw/zinc/68/19/48/561681948.db2.gz HCRYVIBTYLFLEV-UHFFFAOYSA-N -2 2 505.317 2.719 1 0 KFAFLL O=P([O-])(O)C(O)(CCCNc1nc2c(ncn2C2CCCC2)c(Nc2ccccc2)n1)[P@](=O)([O-])O ZINC000013538704 561718046 /nfs/dbraw/zinc/71/80/46/561718046.db2.gz QODSLTYMDNUZDN-UHFFFAOYSA-N -2 2 526.427 2.879 1 0 KFAFLL O=P([O-])(O)C(O)(CCCNc1nc2c(ncn2C2CCCC2)c(Nc2ccccc2)n1)[P@@](=O)([O-])O ZINC000013538704 561718044 /nfs/dbraw/zinc/71/80/44/561718044.db2.gz QODSLTYMDNUZDN-UHFFFAOYSA-N -2 2 526.427 2.879 1 0 KFAFLL CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)N(CC(=O)[O-])Cc1ccc(O[P@](=O)([O-])O)cc1 ZINC000014880066 561739984 /nfs/dbraw/zinc/73/99/84/561739984.db2.gz JSBQUMXQEBZYPW-NRFANRHFSA-N -3 2 571.564 2.807 1 0 in-vivo KFAFLL CN(CCCC1CCCCC1)C(=O)[C@H](CCC(=O)[O-])NC(=O)N(CC(=O)[O-])Cc1ccc(O[P@@](=O)([O-])O)cc1 ZINC000014880066 561739982 /nfs/dbraw/zinc/73/99/82/561739982.db2.gz JSBQUMXQEBZYPW-NRFANRHFSA-N -3 2 571.564 2.807 1 0 in-vivo KFAFLL CC(C)(NC(=O)CCc1ccc(OCC(=O)[O-])c([P@](=O)([O-])O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026387845 561784980 /nfs/dbraw/zinc/78/49/80/561784980.db2.gz WWFHJPXZDOFINE-UHFFFAOYSA-N -2 2 576.583 2.995 1 0 KFAFLL CC(C)(NC(=O)CCc1ccc(OCC(=O)[O-])c([P@@](=O)([O-])O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 ZINC000026387845 561784978 /nfs/dbraw/zinc/78/49/78/561784978.db2.gz WWFHJPXZDOFINE-UHFFFAOYSA-N -2 2 576.583 2.995 1 0 KFAFLL CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CCC(C)C)cs1 ZINC000026400169 561788018 /nfs/dbraw/zinc/78/80/18/561788018.db2.gz GHQBXWVXHMMSES-PMACEKPBSA-N -2 2 541.563 2.973 1 0 KFAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CCC(C)C)cs1 ZINC000026400169 561788016 /nfs/dbraw/zinc/78/80/16/561788016.db2.gz GHQBXWVXHMMSES-PMACEKPBSA-N -2 2 541.563 2.973 1 0 KFAFLL CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CC(C)C)cs1 ZINC000026401043 561788379 /nfs/dbraw/zinc/78/83/79/561788379.db2.gz VPHMRYCQMAQKAT-OALUTQOASA-N -2 2 527.536 2.583 1 0 KFAFLL CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CCC(=O)[O-])c1nc(CC(C)C)cs1 ZINC000026401043 561788377 /nfs/dbraw/zinc/78/83/77/561788377.db2.gz VPHMRYCQMAQKAT-OALUTQOASA-N -2 2 527.536 2.583 1 0 KFAFLL O=C([O-])C[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026822481 561821420 /nfs/dbraw/zinc/82/14/20/561821420.db2.gz NTAJXEZFRGYCDN-KDOFPFPSSA-N -2 2 574.310 2.922 1 0 KFAFLL O=C([O-])C[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@@H](CO)c1nc(Cc2ccc(Cl)c(Cl)c2)no1 ZINC000026822481 561821418 /nfs/dbraw/zinc/82/14/18/561821418.db2.gz NTAJXEZFRGYCDN-KDOFPFPSSA-N -2 2 574.310 2.922 1 0 KFAFLL CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3cccc(C(=O)c4cc(Cl)cc(C(=O)c5ccccc5O)c4[O-])c3[O-])[C@H]2SC1 ZINC000027096048 561837969 /nfs/dbraw/zinc/83/79/69/561837969.db2.gz OPKLBCFVFIJTMW-YKGWIAGDSA-N -3 2 667.048 2.834 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227404 561908394 /nfs/dbraw/zinc/90/83/94/561908394.db2.gz MWDZTGQUXWUZTJ-OIKPOIBNSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227404 561908393 /nfs/dbraw/zinc/90/83/93/561908393.db2.gz MWDZTGQUXWUZTJ-OIKPOIBNSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227408 561908334 /nfs/dbraw/zinc/90/83/34/561908334.db2.gz MWDZTGQUXWUZTJ-URORMMCBSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227408 561908332 /nfs/dbraw/zinc/90/83/32/561908332.db2.gz MWDZTGQUXWUZTJ-URORMMCBSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227412 561908348 /nfs/dbraw/zinc/90/83/48/561908348.db2.gz MWDZTGQUXWUZTJ-IEUSDUHPSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227412 561908347 /nfs/dbraw/zinc/90/83/47/561908347.db2.gz MWDZTGQUXWUZTJ-IEUSDUHPSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227416 561908364 /nfs/dbraw/zinc/90/83/64/561908364.db2.gz MWDZTGQUXWUZTJ-STXQHDJLSA-N -2 2 636.598 2.528 1 0 KFAFLL NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)c1ccccc1 ZINC000028227416 561908362 /nfs/dbraw/zinc/90/83/62/561908362.db2.gz MWDZTGQUXWUZTJ-STXQHDJLSA-N -2 2 636.598 2.528 1 0 KFAFLL O=C([O-])COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccc(C(F)(F)[P@@](=O)([O-])O)cc2)cc1 ZINC000028528965 561933577 /nfs/dbraw/zinc/93/35/77/561933577.db2.gz XTPGWIXRAQSULL-UHFFFAOYSA-N -2 2 576.511 2.580 1 0 KFAFLL O=C([O-])COc1ccc(S(=O)(=O)N(CC(=O)N2CCCCC2)Cc2ccc(C(F)(F)[P@](=O)([O-])O)cc2)cc1 ZINC000028528965 561933575 /nfs/dbraw/zinc/93/35/75/561933575.db2.gz XTPGWIXRAQSULL-UHFFFAOYSA-N -2 2 576.511 2.580 1 0 KFAFLL O=C([O-])c1cccc(O)c1C(=O)c1c([O-])cc(C(=O)NC[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O ZINC000029570562 562035545 /nfs/dbraw/zinc/03/55/45/562035545.db2.gz BNMRZXAWYGJIEE-HNAYVOBHSA-N -2 2 534.521 2.767 1 0 KFAFLL CCC[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N(CCCC(=O)[O-])CCCc1ccccc1 ZINC000037858207 562061826 /nfs/dbraw/zinc/06/18/26/562061826.db2.gz WLAWTJMWDAUUAX-UIOOFZCWSA-N -2 2 605.625 2.816 1 0 KFAFLL CCC[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N(CCCC(=O)[O-])CCCc1ccccc1 ZINC000037858207 562061824 /nfs/dbraw/zinc/06/18/24/562061824.db2.gz WLAWTJMWDAUUAX-UIOOFZCWSA-N -2 2 605.625 2.816 1 0 KFAFLL CCC[C@@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(C)=O)C(=O)N(CCCC(=O)[O-])CCCc1ccccc1 ZINC000037858208 562061749 /nfs/dbraw/zinc/06/17/49/562061749.db2.gz WLAWTJMWDAUUAX-FTJBHMTQSA-N -2 2 605.625 2.816 1 0 KFAFLL CCC[C@@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(C)=O)C(=O)N(CCCC(=O)[O-])CCCc1ccccc1 ZINC000037858208 562061748 /nfs/dbraw/zinc/06/17/48/562061748.db2.gz WLAWTJMWDAUUAX-FTJBHMTQSA-N -2 2 605.625 2.816 1 0 KFAFLL CC(C)(C(=O)NC(P(=O)([O-])O)[P@](=O)([O-])O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000049757388 562675940 /nfs/dbraw/zinc/67/59/40/562675940.db2.gz FPWQOIRCMBVENI-TTYPXMTQSA-N -2 2 559.489 2.942 1 0 KFAFLL CC(C)(C(=O)NC(P(=O)([O-])O)[P@@](=O)([O-])O)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000049757388 562675939 /nfs/dbraw/zinc/67/59/39/562675939.db2.gz FPWQOIRCMBVENI-TTYPXMTQSA-N -2 2 559.489 2.942 1 0 KFAFLL O=C([O-])CCC[C@@H]1C=C[C@@H](C(=O)N[C@H](Cc2ccc3sccc(=O)c3c2)C(=O)[O-])n2c(=O)n(CC3CCCCC3)c(=O)n21 ZINC000058583843 562700179 /nfs/dbraw/zinc/70/01/79/562700179.db2.gz JRTMOJFCPGMXES-MZYLBHOOSA-N -2 2 610.689 2.686 1 0 KFAFLL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P@](=O)([O-])O)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084616862 562744717 /nfs/dbraw/zinc/74/47/17/562744717.db2.gz PQDJSMDUNMWELB-KRCBVYEFSA-N -2 2 708.705 2.505 1 0 KFAFLL CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P@@](=O)([O-])O)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000084616862 562744716 /nfs/dbraw/zinc/74/47/16/562744716.db2.gz PQDJSMDUNMWELB-KRCBVYEFSA-N -2 2 708.705 2.505 1 0 KFAFLL C[C@@H](CN1C(=O)c2c3c(c(O)c(=O)n2[C@@]12CC[C@H]1C[C@H]12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3)O[P@](=O)([O-])O ZINC000222568987 562879843 /nfs/dbraw/zinc/87/98/43/562879843.db2.gz TWPJXUJGTGKNDN-UCVJIWRCSA-N -3 2 581.921 2.581 1 0 KFAFLL