smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@H](O)C[C@@]1(C)[C@@H](C)C(=O)CC[C@@H]1C ZINC000105153068 291271436 /nfs/dbraw/zinc/27/14/36/291271436.db2.gz XFTFIFNAWKMLKL-XWDNAECJSA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL CCc1nc(SC(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000007342572 569337153 /nfs/dbraw/zinc/33/71/53/569337153.db2.gz OJBLSECWGAVUBL-UNOMPAQXSA-N -2 3 404.495 4.588 40 0 HJABHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@H](O)C[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C ZINC000013432975 291271445 /nfs/dbraw/zinc/27/14/45/291271445.db2.gz XFTFIFNAWKMLKL-MIIFNERISA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL CCCc1nc(SC(=Cc2cc(C)n(-c3ccc(F)cc3)c2C)C(=O)[O-])n[n-]1 ZINC000007342233 569336992 /nfs/dbraw/zinc/33/69/92/569336992.db2.gz SCPRCQZDFDXRMD-BOPFTXTBSA-N -2 3 400.479 4.522 40 0 HJABHL CCc1nc(SC(=Cc2c3cc(OC)ccc3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1 ZINC000408633384 557586327 /nfs/dbraw/zinc/58/63/27/557586327.db2.gz YBFCOBBXEBWYPH-PDGQHHTCSA-N -2 3 420.494 4.742 40 0 HJABHL CCC[C@H](CC(=O)[O-])c1c(OC)c(CC=C(C)C)c([O-])c2c1O[C@@H](C)[C@@H](C)C2=O ZINC000072320172 560078137 /nfs/dbraw/zinc/07/81/37/560078137.db2.gz UDVTWMLZUGXNQM-QLFBSQMISA-N -2 3 404.503 4.868 40 0 biogenic,in-vitro HJABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1OCc1cccc(Cl)c1 ZINC000014134618 560838756 /nfs/dbraw/zinc/83/87/56/560838756.db2.gz JXIPHSMAHBLCCW-UHFFFAOYSA-N -2 3 424.888 4.573 40 0 HJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(C)cc3)cc2)C(=O)[O-])n[n-]1 ZINC000007342293 569337043 /nfs/dbraw/zinc/33/70/43/569337043.db2.gz ZTDCOZAPVKQNIX-UYRXBGFRSA-N -2 3 409.511 4.862 40 0 HJABHL CCCCCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1C(C)C ZINC000011565914 558264092 /nfs/dbraw/zinc/26/40/92/558264092.db2.gz VSFSUHMQNRXVAZ-UHFFFAOYSA-N -2 3 405.516 4.878 40 0 HJABHL CCC[C@@H](CC(=O)[O-])c1c(OC)c(CC=C(C)C)c([O-])c2c1O[C@@H](C)[C@@H](C)C2=O ZINC000072320171 560078072 /nfs/dbraw/zinc/07/80/72/560078072.db2.gz UDVTWMLZUGXNQM-ILXRZTDVSA-N -2 3 404.503 4.868 40 0 biogenic,in-vitro HJABHL CCc1nc(SC(=Cc2cccc(OCc3ccccc3Cl)c2)C(=O)[O-])n[n-]1 ZINC000213392923 569356134 /nfs/dbraw/zinc/35/61/34/569356134.db2.gz BRYDVEQXVLZCBW-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL CCc1nc(SC(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000408630477 557568656 /nfs/dbraw/zinc/56/86/56/557568656.db2.gz AARRANAKWJLMKL-ODLFYWEKSA-N -2 3 422.485 4.727 40 0 HJABHL COc1cc(/C=C(\Sc2nc3ccccc3o2)C(=O)[O-])cc(Br)c1[O-] ZINC000408634963 557597905 /nfs/dbraw/zinc/59/79/05/557597905.db2.gz VVXJNNNBLIRVAL-ZSOIEALJSA-N -2 3 422.256 4.522 40 0 HJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccccc3F)cc2)C(=O)[O-])n[n-]1 ZINC000007342273 569337002 /nfs/dbraw/zinc/33/70/02/569337002.db2.gz SGJAZLCBQLFYKB-PDGQHHTCSA-N -2 3 413.474 4.693 40 0 HJABHL CCc1nc(SC(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)[O-])n[n-]1 ZINC000007342444 569337015 /nfs/dbraw/zinc/33/70/15/569337015.db2.gz NFPDFGBPMGEUQL-YBEGLDIGSA-N -2 3 402.907 4.646 40 0 HJABHL CCc1nc(SC(=Cc2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000007342596 569337105 /nfs/dbraw/zinc/33/71/05/569337105.db2.gz SOWPBOWTRAJNJK-MOSHPQCFSA-N -2 3 418.522 4.896 40 0 HJABHL CCc1nc(SC(=Cc2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)[O-])n[n-]1 ZINC000213397289 569356154 /nfs/dbraw/zinc/35/61/54/569356154.db2.gz PKKQOQRMBMUXPU-ZROIWOOFSA-N -2 3 409.389 4.864 40 0 HJABHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C ZINC000013432978 291271467 /nfs/dbraw/zinc/27/14/67/291271467.db2.gz XFTFIFNAWKMLKL-BYJVVKNHSA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL CCCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1C(C)C ZINC000011565912 558264095 /nfs/dbraw/zinc/26/40/95/558264095.db2.gz SQVGMWIVSIBODD-UHFFFAOYSA-N -2 3 405.516 4.878 40 0 HJABHL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\[N-]C(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000015012222 558700690 /nfs/dbraw/zinc/70/06/90/558700690.db2.gz KZQIMKSYYSWQBO-WQRHYEAKSA-N -2 3 422.824 4.704 40 0 HJABHL CCC[C@H](CC(=O)[O-])c1c(OC)c(CC=C(C)C)c([O-])c2c1O[C@@H](C)[C@H](C)C2=O ZINC000072320174 560078145 /nfs/dbraw/zinc/07/81/45/560078145.db2.gz UDVTWMLZUGXNQM-SOUVJXGZSA-N -2 3 404.503 4.868 40 0 biogenic,in-vitro HJABHL CCCc1nc(SC(=Cc2ccccc2OCc2ccc(F)cc2)C(=O)[O-])n[n-]1 ZINC000007342322 569337073 /nfs/dbraw/zinc/33/70/73/569337073.db2.gz FTSCUUIHQYDZJR-PDGQHHTCSA-N -2 3 413.474 4.693 40 0 HJABHL CCc1nc(SC(=Cc2ccccc2OCc2ccc(Cl)cc2)C(=O)[O-])n[n-]1 ZINC000213393279 569356130 /nfs/dbraw/zinc/35/61/30/569356130.db2.gz HHYROCOSQHJSAP-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL CCC[C@H](CC(=O)[O-])c1c(OC)c(CC=C(C)C)c([O-])c2c1O[C@H](C)[C@@H](C)C2=O ZINC000229764287 291275226 /nfs/dbraw/zinc/27/52/26/291275226.db2.gz UDVTWMLZUGXNQM-RBSFLKMASA-N -2 3 404.503 4.868 40 0 biogenic,in-vitro HJABHL CCCCCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)cc1C(C)C ZINC000011565913 558264084 /nfs/dbraw/zinc/26/40/84/558264084.db2.gz CDBXFVUNJDWZFB-UHFFFAOYSA-N -2 3 405.516 4.878 40 0 HJABHL CCc1nc(SC(=Cc2c3cccc(OC)c3[nH]c2-c2ccccc2)C(=O)[O-])n[n-]1 ZINC000408631375 557570105 /nfs/dbraw/zinc/57/01/05/557570105.db2.gz ICPKEHAESMSIRJ-ATVHPVEESA-N -2 3 420.494 4.742 40 0 HJABHL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2/[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1 ZINC000409236473 560699133 /nfs/dbraw/zinc/69/91/33/560699133.db2.gz GVDCVRYWTNEKCZ-WOJGMQOQSA-N -2 3 422.824 4.704 40 0 HJABHL CCCc1nc(SC(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[O-])n[n-]1 ZINC000007342342 569337057 /nfs/dbraw/zinc/33/70/57/569337057.db2.gz SQBFPBIDNDVXFL-MOSHPQCFSA-N -2 3 418.522 4.978 40 0 HJABHL CCc1nc(SC(=Cc2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)[O-])n[n-]1 ZINC000007342557 569337136 /nfs/dbraw/zinc/33/71/36/569337136.db2.gz YMAPASAFMIYUTI-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C ZINC000013432980 291271399 /nfs/dbraw/zinc/27/13/99/291271399.db2.gz XFTFIFNAWKMLKL-YAKMJAOHSA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL CCc1nc(SC(=Cc2ccc(-c3cccc(Br)c3)o2)C(=O)[O-])n[n-]1 ZINC000408630516 557568702 /nfs/dbraw/zinc/56/87/02/557568702.db2.gz AWOUNXXOWVNOLX-ZROIWOOFSA-N -2 3 420.288 4.607 40 0 HJABHL CCOCc1cc(Cc2cc(COCC)c3cccnc3c2[O-])c([O-])c2ncccc12 ZINC000001717599 557282444 /nfs/dbraw/zinc/28/24/44/557282444.db2.gz UITRSGMVYWUSJG-UHFFFAOYSA-N -2 3 418.493 4.858 40 0 HJABHL CCc1nc(SC(=Cc2ccc(Sc3ccc(Cl)cc3)o2)C(=O)[O-])n[n-]1 ZINC000007342503 569337063 /nfs/dbraw/zinc/33/70/63/569337063.db2.gz AVLGRVMIIVPOQO-LCYFTJDESA-N -2 3 407.904 4.983 40 0 HJABHL CCCc1nc(SC(=Cc2cc(C)n(-c3c(C)cccc3C)c2C)C(=O)[O-])n[n-]1 ZINC000007342290 569337051 /nfs/dbraw/zinc/33/70/51/569337051.db2.gz GVJQVCDHVBHMDY-PDGQHHTCSA-N -2 3 410.543 4.999 40 0 HJABHL Cc1ccc(-c2n[n-]c3c2[C@H](c2cccs2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008024963 557770209 /nfs/dbraw/zinc/77/02/09/557770209.db2.gz PNEXNZXBYMKFHQ-NRFANRHFSA-N -2 3 415.474 4.895 40 0 HJABHL Cc1ccc(-c2[n-]nc3c2[C@H](c2cccs2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008024963 557770211 /nfs/dbraw/zinc/77/02/11/557770211.db2.gz PNEXNZXBYMKFHQ-NRFANRHFSA-N -2 3 415.474 4.895 40 0 HJABHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@H](O)C[C@]1(C)[C@H](C)CCC(=O)[C@H]1C ZINC000238747548 560040479 /nfs/dbraw/zinc/04/04/79/560040479.db2.gz XFTFIFNAWKMLKL-DLQZYMMESA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL CCC[C@@H](CC(=O)[O-])c1c(OC)c(CC=C(C)C)c([O-])c2c1O[C@@H](C)[C@H](C)C2=O ZINC000072320173 560078082 /nfs/dbraw/zinc/07/80/82/560078082.db2.gz UDVTWMLZUGXNQM-KKUMJFAQSA-N -2 3 404.503 4.868 40 0 biogenic,in-vitro HJABHL O=P([O-])([O-])[C@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000027987265 568987261 /nfs/dbraw/zinc/98/72/61/568987261.db2.gz SNOZOGKEGACREK-QHCPKHFHSA-N -2 3 419.421 4.505 40 0 HJABHL CCc1nc(SC(=Cc2ccccc2OCc2ccccc2Cl)C(=O)[O-])n[n-]1 ZINC000213393012 569356187 /nfs/dbraw/zinc/35/61/87/569356187.db2.gz XEODLRSYHSIPJX-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@H](O)C[C@]1(C)[C@@H](C)CCC(=O)[C@H]1C ZINC000253389701 560039133 /nfs/dbraw/zinc/03/91/33/560039133.db2.gz XFTFIFNAWKMLKL-ZBUTTZFRSA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL CCc1nc(SC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)[O-])n[n-]1 ZINC000209156522 560890791 /nfs/dbraw/zinc/89/07/91/560890791.db2.gz AAXSXOJFLCAQIK-PTNGSMBKSA-N -2 3 403.548 4.886 40 0 HJABHL O=P([O-])([O-])[C@@H](NCc1ccccc1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000027987260 568987328 /nfs/dbraw/zinc/98/73/28/568987328.db2.gz SNOZOGKEGACREK-HSZRJFAPSA-N -2 3 419.421 4.505 40 0 HJABHL O=C([O-])/C(=C/c1cc(Cl)ccc1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000007603179 569337733 /nfs/dbraw/zinc/33/77/33/569337733.db2.gz VZQHZWYZJMWCDZ-ZSOIEALJSA-N -2 3 409.250 4.967 40 0 HJABHL CCC[C@H](CC(=O)[O-])c1c(OC)c(CC=C(C)C)c([O-])c2c1O[C@H](C)[C@H](C)C2=O ZINC000106939148 560894786 /nfs/dbraw/zinc/89/47/86/560894786.db2.gz UDVTWMLZUGXNQM-RRFJBIMHSA-N -2 3 404.503 4.868 40 0 biogenic,in-vitro HJABHL CCc1nc(SC(=Cc2ccc(OCc3ccccc3Cl)cc2)C(=O)[O-])n[n-]1 ZINC000007342422 569336984 /nfs/dbraw/zinc/33/69/84/569336984.db2.gz YUPIXWADSNEQGY-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL CCc1nc(SC(=Cc2ccccc2OCc2cccc(Cl)c2)C(=O)[O-])n[n-]1 ZINC000007342546 569337130 /nfs/dbraw/zinc/33/71/30/569337130.db2.gz YMNISRLDLBGGPJ-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL Cc1ccc(-c2n[n-]c3c2[C@@H](c2cccs2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008024956 557770350 /nfs/dbraw/zinc/77/03/50/557770350.db2.gz PNEXNZXBYMKFHQ-OAQYLSRUSA-N -2 3 415.474 4.895 40 0 HJABHL Cc1ccc(-c2[n-]nc3c2[C@@H](c2cccs2)N(c2ccc(C(=O)[O-])cc2)C3=O)cc1 ZINC000008024956 557770354 /nfs/dbraw/zinc/77/03/54/557770354.db2.gz PNEXNZXBYMKFHQ-OAQYLSRUSA-N -2 3 415.474 4.895 40 0 HJABHL CCc1nc(SC(=Cc2ccc(OCc3cccc(Cl)c3)cc2)C(=O)[O-])n[n-]1 ZINC000007342558 569337124 /nfs/dbraw/zinc/33/71/24/569337124.db2.gz PHFSBXHAKQHRFB-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)cc(Br)c1[O-] ZINC000408989776 560662094 /nfs/dbraw/zinc/66/20/94/560662094.db2.gz LZTHGHRWOXKUBP-UHFFFAOYSA-N -2 3 421.316 4.810 40 0 HJABHL C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@@H](O)C[C@]1(C)[C@H](C)CCC(=O)[C@@H]1C ZINC000013432977 291271454 /nfs/dbraw/zinc/27/14/54/291271454.db2.gz XFTFIFNAWKMLKL-LXINJMMDSA-N -2 3 422.949 4.753 40 0 biogenic,in-vitro HJABHL O=C([O-])C(=Cc1cc(Cl)ccc1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000007603250 559253468 /nfs/dbraw/zinc/25/34/68/559253468.db2.gz FKZGVSAUAOIIPT-ZSOIEALJSA-N -2 3 408.266 4.702 40 0 HJABHL Cc1[n-][nH]c(=O)c1C(c1ccc(-c2cc(Cl)ccc2Cl)o1)c1c(C)[n-][nH]c1=O ZINC000409043885 560669213 /nfs/dbraw/zinc/66/92/13/560669213.db2.gz BGHLBKUGSGRPLM-UHFFFAOYSA-N -2 3 419.268 4.908 40 0 HJABHL CCCc1nc(SC(=Cc2ccccc2OCc2ccccc2F)C(=O)[O-])n[n-]1 ZINC000007342272 569336990 /nfs/dbraw/zinc/33/69/90/569336990.db2.gz RSQOVIZTIJFWFJ-PDGQHHTCSA-N -2 3 413.474 4.693 40 0 HJABHL CCc1nc(SC(=Cc2cccc(OCc3ccc(Cl)cc3)c2)C(=O)[O-])n[n-]1 ZINC000007342426 569337071 /nfs/dbraw/zinc/33/70/71/569337071.db2.gz SMKKCRWRSPUACI-BOPFTXTBSA-N -2 3 415.902 4.817 40 0 HJABHL O=C([O-])c1ccc(-c2ccc(Cl)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)o1 ZINC000226353226 559273596 /nfs/dbraw/zinc/27/35/96/559273596.db2.gz XOACCHNKJHXBQI-UHFFFAOYSA-N -2 3 412.250 4.752 40 0 HJABHL CCc1nc(SC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)[O-])n[n-]1 ZINC000408631465 557570081 /nfs/dbraw/zinc/57/00/81/557570081.db2.gz JGSYIUCGYJVUBO-ZROIWOOFSA-N -2 3 420.288 4.607 40 0 HJABHL CCCc1nc(SC(=Cc2ccc(OCc3ccc(F)cc3)cc2)C(=O)[O-])n[n-]1 ZINC000007342330 569336996 /nfs/dbraw/zinc/33/69/96/569336996.db2.gz WCBBQHMVFXKRTR-PDGQHHTCSA-N -2 3 413.474 4.693 40 0 HJABHL COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(C)cc2)C(=O)[O-])n[n-]1 ZINC000007342183 569337005 /nfs/dbraw/zinc/33/70/05/569337005.db2.gz DVSATTRKGISTFY-SXGWCWSVSA-N -2 3 401.875 4.660 40 0 HJABHL