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@H](C(=O)[O-])c1ccc(Sc2ccccc2)c(CC(=O)[O-])c1 ZINC000034006851 563446014 /nfs/dbraw/zinc/44/60/14/563446014.db2.gz HCKQCCUGCHJSOS-NSHDSACASA-N -2 0 316.378 3.653 50 0 DHAARL Cc1nc(C)c(C(=O)[O-])c(-c2cccc3ccccc32)c1C(=O)[O-] ZINC000030847151 563438988 /nfs/dbraw/zinc/43/89/88/563438988.db2.gz RLBKMEZFXODUAS-UHFFFAOYSA-N -2 0 321.332 3.915 50 0 DHAARL Cc1cc(-c2cccc(C(=O)[O-])c2)nc(-c2ccccc2[O-])n1 ZINC000067771441 563490730 /nfs/dbraw/zinc/49/07/30/563490730.db2.gz BUHCTAXJRIINDL-UHFFFAOYSA-N -2 0 306.321 3.523 50 0 DHAARL O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)[O-] ZINC000000031227 180671972 /nfs/dbraw/zinc/67/19/72/180671972.db2.gz WZHHYIOUKQNLQM-UHFFFAOYSA-N -2 0 303.912 3.697 50 0 DHAARL O=C([O-])CCC1(CCC(=O)[O-])c2ccccc2-c2ccccc21 ZINC000004713544 181140949 /nfs/dbraw/zinc/14/09/49/181140949.db2.gz HVIAEALBBMNFIW-UHFFFAOYSA-N -2 0 310.349 3.683 50 0 DHAARL CCCCCCCC(CCC(=O)[O-])(CCC(=O)[O-])C(C)=O ZINC000135647649 563593386 /nfs/dbraw/zinc/59/33/86/563593386.db2.gz YIHONNSSZCCZJA-UHFFFAOYSA-N -2 0 300.395 3.652 50 0 DHAARL CCc1ccc([C@H](Nc2ccc(C)c(F)c2)[P@@](=O)([O-])O)cc1 ZINC000012950457 563859933 /nfs/dbraw/zinc/85/99/33/563859933.db2.gz SBYOUUJPSAZUSM-MRXNPFEDSA-N -2 0 323.304 3.985 50 0 DHAARL Cc1ccc(-c2nc3ccccc3c(C(=O)[O-])c2CC(=O)[O-])cc1 ZINC000004670154 181134840 /nfs/dbraw/zinc/13/48/40/181134840.db2.gz IRBNYRKDCUEXNO-UHFFFAOYSA-N -2 0 321.332 3.536 50 0 DHAARL O=C([O-])c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1 ZINC000000001431 563504282 /nfs/dbraw/zinc/50/42/82/563504282.db2.gz PKHPZNKXOBWFCX-UHFFFAOYSA-N -2 0 318.328 3.988 50 0 in-man DHAARL O=C([O-])c1cccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)c1 ZINC000065350645 184326389 /nfs/dbraw/zinc/32/63/89/184326389.db2.gz JWRDOJUKPATJKE-UHFFFAOYSA-N -2 0 310.227 3.769 50 0 DHAARL O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@H]1C(=O)[O-] ZINC000105485065 194106083 /nfs/dbraw/zinc/10/60/83/194106083.db2.gz PHJIZAYKVVVWIS-WNRNVDISSA-N -2 0 322.360 3.525 50 0 DHAARL O=C1C(=C([O-])c2ccccc2)CCCC1=C([O-])c1ccccc1 ZINC000100661316 563597227 /nfs/dbraw/zinc/59/72/27/563597227.db2.gz RVBGQHCKEMNVJQ-CALCHBBNSA-N -2 0 306.361 3.738 50 0 DHAARL CCc1ccc([C@@H](Nc2ccc(C)c(F)c2)[P@@](=O)([O-])O)cc1 ZINC000012950455 563859893 /nfs/dbraw/zinc/85/98/93/563859893.db2.gz SBYOUUJPSAZUSM-INIZCTEOSA-N -2 0 323.304 3.985 50 0 DHAARL O=C([O-])c1ccc2nc(/C=C/c3cc(F)c([O-])c(F)c3)oc2c1 ZINC000328597410 231238765 /nfs/dbraw/zinc/23/87/65/231238765.db2.gz GWXOUUMKDWDTSQ-DAFODLJHSA-N -2 0 317.247 3.680 50 0 DHAARL O=C(c1ccccc1)c1ccc([O-])c(C(=O)c2ccccc2)c1[O-] ZINC000000397937 180776906 /nfs/dbraw/zinc/77/69/06/180776906.db2.gz KOKLAVMEUFYRKV-UHFFFAOYSA-N -2 0 318.328 3.560 50 0 DHAARL O=C([O-])c1c(Cl)c(Cl)c(C(=O)[O-])c(Cl)c1Cl ZINC000000575904 180825017 /nfs/dbraw/zinc/82/50/17/180825017.db2.gz KZCBXHSWMMIEQU-UHFFFAOYSA-N -2 0 303.912 3.697 50 0 endogenous,in-man DHAARL O=C1C(=C([O-])c2ccccc2)CCCC1=C([O-])c1ccccc1 ZINC000100661320 563597373 /nfs/dbraw/zinc/59/73/73/563597373.db2.gz RVBGQHCKEMNVJQ-IRXDYDNUSA-N -2 0 306.361 3.738 50 0 DHAARL O=C([O-])CCCCCCCCC(=O)CCCCCC(=O)[O-] ZINC000004822900 181157347 /nfs/dbraw/zinc/15/73/47/181157347.db2.gz XSQOGFCMYYLNSA-UHFFFAOYSA-N -2 0 300.395 3.796 50 0 DHAARL CC(CCCCCCCCCCCCCO)(C(=O)[O-])C(=O)[O-] ZINC000004023143 181063729 /nfs/dbraw/zinc/06/37/29/181063729.db2.gz MJCWBCRPZMLYCI-UHFFFAOYSA-N -2 0 316.438 3.835 50 0 biogenic DHAARL O=C([O-])C(CC=C1c2ccccc2C=Cc2ccccc21)C(=O)[O-] ZINC000000393000 563249880 /nfs/dbraw/zinc/24/98/80/563249880.db2.gz BMGGFNJAXLPMGF-UHFFFAOYSA-N -2 0 320.344 3.778 50 0 DHAARL O=C([O-])c1sc(C(=O)[O-])c(-c2ccco2)c1-c1ccco1 ZINC000000108449 180695442 /nfs/dbraw/zinc/69/54/42/180695442.db2.gz RZIPRULBQPQDQX-UHFFFAOYSA-N -2 0 304.279 3.665 50 0 DHAARL Cc1ccc2nc(-c3ccccc3)c(CC(=O)[O-])c(C(=O)[O-])c2c1 ZINC000000106294 563218104 /nfs/dbraw/zinc/21/81/04/563218104.db2.gz VVUSATDXAXUWBR-UHFFFAOYSA-N -2 0 321.332 3.536 50 0 biogenic DHAARL O=C1C(=C([O-])c2ccccc2)CCCC1=C([O-])c1ccccc1 ZINC000100661318 563597720 /nfs/dbraw/zinc/59/77/20/563597720.db2.gz RVBGQHCKEMNVJQ-IAGOWNOFSA-N -2 0 306.361 3.738 50 0 DHAARL O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@@H](c2ccccc2)[C@@H]1C(=O)[O-] ZINC000004831810 181158777 /nfs/dbraw/zinc/15/87/77/181158777.db2.gz PHJIZAYKVVVWIS-XLAORIBOSA-N -2 0 322.360 3.525 50 0 DHAARL O=C(C=C([O-])c1ccccc1)C=C([O-])c1ccc(Cl)cc1 ZINC000100629252 563552448 /nfs/dbraw/zinc/55/24/48/563552448.db2.gz HHIALBZHOOYCLT-UHFFFAOYSA-N -2 0 300.741 3.755 50 0 DHAARL C[C@@H](C(=O)[O-])c1ccc(Sc2ccccc2)c(CC(=O)[O-])c1 ZINC000034006852 563446494 /nfs/dbraw/zinc/44/64/94/563446494.db2.gz HCKQCCUGCHJSOS-LLVKDONJSA-N -2 0 316.378 3.653 50 0 DHAARL O=C([O-])c1c2cccc3cc(-c4ccccc4)c(c1C(=O)[O-])n32 ZINC000019910227 563923660 /nfs/dbraw/zinc/92/36/60/563923660.db2.gz KKDPDHXPKRZMBV-UHFFFAOYSA-N -2 0 305.289 3.594 50 0 DHAARL O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)[O-] ZINC000004831808 181158600 /nfs/dbraw/zinc/15/86/00/181158600.db2.gz PHJIZAYKVVVWIS-FZDBZEDMSA-N -2 0 322.360 3.525 50 0 DHAARL O=C([O-])[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@H]1C(=O)[O-] ZINC000008575881 181566153 /nfs/dbraw/zinc/56/61/53/181566153.db2.gz PHJIZAYKVVVWIS-XMTFNYHQSA-N -2 0 322.360 3.525 50 0 DHAARL Cc1oc(C)c(C(=O)[O-])c1CSc1ccccc1C(=O)[O-] ZINC000004889178 181168445 /nfs/dbraw/zinc/16/84/45/181168445.db2.gz VMZYJBSVMHXXNH-UHFFFAOYSA-N -2 0 306.339 3.585 50 0 DHAARL Cc1nc(C(C)C)c(C(=O)[O-])c(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000044126299 183395890 /nfs/dbraw/zinc/39/58/90/183395890.db2.gz LIGQPKDDFUGMIV-UHFFFAOYSA-N -2 0 317.316 3.716 50 0 DHAARL O=C([O-])c1ccc(-c2cc(C(=O)[O-])cc(C(F)(F)F)c2)cc1 ZINC000065350669 184326705 /nfs/dbraw/zinc/32/67/05/184326705.db2.gz ZSACUTOXWGVAFC-UHFFFAOYSA-N -2 0 310.227 3.769 50 0 DHAARL