smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@@H](Nc2ccc(F)cc2)C(=O)[O-])cc1 ZINC000004264442 169950904 /nfs/dbraw/zinc/95/09/04/169950904.db2.gz DMUQEESBLUEEEA-CQSZACIVSA-N -1 0 259.280 3.372 30 0 CGACRM Cc1cc(C(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])ccc1F ZINC000015441553 368694559 /nfs/dbraw/zinc/69/45/59/368694559.db2.gz RRKJMWGZHIGPLO-VXGBXAGGSA-N -1 0 264.296 3.208 30 0 CGACRM Cc1nn(Cc2ccccc2C(F)(F)F)c(C)c1C(=O)[O-] ZINC000011920468 302806172 /nfs/dbraw/zinc/80/61/72/302806172.db2.gz KAVUUWBISZNDMQ-UHFFFAOYSA-N -1 0 298.264 3.265 30 0 CGACRM COc1cc(Br)c(Cl)cc1[S-] ZINC000036533079 391977113 /nfs/dbraw/zinc/97/71/13/391977113.db2.gz CKAPQVCJLRVVTG-UHFFFAOYSA-N -1 0 253.548 3.400 30 0 CGACRM Cc1ccc(C(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])cc1F ZINC000015441543 368695400 /nfs/dbraw/zinc/69/54/00/368695400.db2.gz ANJZKQJXYNWGLX-VXGBXAGGSA-N -1 0 264.296 3.208 30 0 CGACRM C[C@H](Cn1c2ccccc2nc1Cc1ccccc1)C(=O)[O-] ZINC000004243849 169948174 /nfs/dbraw/zinc/94/81/74/169948174.db2.gz DAGGIAFUXFHIEQ-CYBMUJFWSA-N -1 0 294.354 3.348 30 0 CGACRM COc1cc(-c2ccc(C(=O)[O-])cc2)cc(OC)c1OC ZINC000026544547 294909423 /nfs/dbraw/zinc/90/94/23/294909423.db2.gz XWIRYZZSVOHXHS-UHFFFAOYSA-N -1 0 288.299 3.078 30 0 CGACRM Cc1cc(Br)cc(Br)c1C(=O)[O-] ZINC000071792173 301069151 /nfs/dbraw/zinc/06/91/51/301069151.db2.gz HWRXYRHOEOTSLN-UHFFFAOYSA-N -1 0 293.942 3.218 30 0 CGACRM COc1ccccc1N[C@H](C(=O)[O-])c1ccc(C)cc1 ZINC000004244847 368538296 /nfs/dbraw/zinc/53/82/96/368538296.db2.gz JFJDQCJOQVTAOH-HNNXBMFYSA-N -1 0 271.316 3.241 30 0 CGACRM Cc1cc(C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])ccc1F ZINC000015441551 170666689 /nfs/dbraw/zinc/66/66/89/170666689.db2.gz RRKJMWGZHIGPLO-RYUDHWBXSA-N -1 0 264.296 3.208 30 0 CGACRM Cn1cc(Cc2ccccc2C(=O)[O-])c2ccccc21 ZINC000001679240 368430805 /nfs/dbraw/zinc/43/08/05/368430805.db2.gz NDRYPZXIXNTUEZ-UHFFFAOYSA-N -1 0 265.312 3.467 30 0 CGACRM C[C@@H]1CCCc2sc3ncnc(NCCC(=O)[O-])c3c21 ZINC000004294337 368542574 /nfs/dbraw/zinc/54/25/74/368542574.db2.gz WZWLWVHWPJOAIX-MRVPVSSYSA-N -1 0 291.376 3.018 30 0 CGACRM C[C@H](Nc1ncnc2sc3c(c21)[C@@H](C)CCC3)C(=O)[O-] ZINC000004294340 368542256 /nfs/dbraw/zinc/54/22/56/368542256.db2.gz XLTXJBXYBVTFSV-YUMQZZPRSA-N -1 0 291.376 3.016 30 0 CGACRM CC(C)Cc1cc(Br)ccc1C(=O)[O-] ZINC000141028332 346106992 /nfs/dbraw/zinc/10/69/92/346106992.db2.gz LVXVONBHKAOETR-UHFFFAOYSA-N -1 0 257.127 3.346 30 0 CGACRM O=C([O-])c1c2ccccc2nc2c1Cc1ccccc1C2 ZINC000004298614 304218250 /nfs/dbraw/zinc/21/82/50/304218250.db2.gz JMXYPJGCQBJVAZ-UHFFFAOYSA-N -1 0 275.307 3.428 30 0 CGACRM COc1ccc(N[C@H](C(=O)[O-])c2ccc(C)cc2)cc1 ZINC000004244854 169948240 /nfs/dbraw/zinc/94/82/40/169948240.db2.gz MBPXPBXFMSLLDQ-HNNXBMFYSA-N -1 0 271.316 3.241 30 0 CGACRM Cc1nn(Cc2ccc(C(F)(F)F)cc2)c(C)c1C(=O)[O-] ZINC000043512097 175060435 /nfs/dbraw/zinc/06/04/35/175060435.db2.gz KFWGUWQDLGUSSL-UHFFFAOYSA-N -1 0 298.264 3.265 30 0 CGACRM C[C@@H](Nc1ncnc2sc3c(c21)[C@@H](C)CCC3)C(=O)[O-] ZINC000004294342 368542563 /nfs/dbraw/zinc/54/25/63/368542563.db2.gz XLTXJBXYBVTFSV-JGVFFNPUSA-N -1 0 291.376 3.016 30 0 CGACRM Cc1ccc(C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])cc1F ZINC000015441537 368694638 /nfs/dbraw/zinc/69/46/38/368694638.db2.gz ANJZKQJXYNWGLX-NEPJUHHUSA-N -1 0 264.296 3.208 30 0 CGACRM O=C([O-])c1cc(Br)cc(CC(F)(F)F)c1 ZINC000263620206 304221216 /nfs/dbraw/zinc/22/12/16/304221216.db2.gz XRXWIZOUKUHCQL-UHFFFAOYSA-N -1 0 283.043 3.252 30 0 CGACRM CCc1cc(Br)cc(CC)c1C(=O)[O-] ZINC000067802557 369730748 /nfs/dbraw/zinc/73/07/48/369730748.db2.gz XPAXESMAIOZLJT-UHFFFAOYSA-N -1 0 257.127 3.272 30 0 CGACRM CCc1cc(Br)c(Cl)c(C(=O)[O-])c1 ZINC000263620174 416524097 /nfs/dbraw/zinc/52/40/97/416524097.db2.gz MXSKHHYNVXEHQN-UHFFFAOYSA-N -1 0 263.518 3.363 30 0 CGACRM C[C@@H](Cn1c2ccccc2nc1Cc1ccccc1)C(=O)[O-] ZINC000004243848 169948271 /nfs/dbraw/zinc/94/82/71/169948271.db2.gz DAGGIAFUXFHIEQ-ZDUSSCGKSA-N -1 0 294.354 3.348 30 0 CGACRM O=C([O-])[C@@H](Nc1ccc(F)cc1)c1cccs1 ZINC000004264431 368539065 /nfs/dbraw/zinc/53/90/65/368539065.db2.gz CPHSMWSKMLJIDH-NSHDSACASA-N -1 0 251.282 3.125 30 0 CGACRM COc1cccc(N[C@H](C(=O)[O-])c2ccc(C)cc2)c1 ZINC000004244851 368538310 /nfs/dbraw/zinc/53/83/10/368538310.db2.gz YIQNHUPBNFKCCD-HNNXBMFYSA-N -1 0 271.316 3.241 30 0 CGACRM C[C@@H](Nc1ncnc2sc3c(c21)[C@H](C)CCC3)C(=O)[O-] ZINC000004294341 368542544 /nfs/dbraw/zinc/54/25/44/368542544.db2.gz XLTXJBXYBVTFSV-HTQZYQBOSA-N -1 0 291.376 3.016 30 0 CGACRM C[C@H](Nc1ncnc2sc3c(c21)[C@H](C)CCC3)C(=O)[O-] ZINC000004294339 368541906 /nfs/dbraw/zinc/54/19/06/368541906.db2.gz XLTXJBXYBVTFSV-SFYZADRCSA-N -1 0 291.376 3.016 30 0 CGACRM O=[S@@]([O-])c1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000036533427 304813149 /nfs/dbraw/zinc/81/31/49/304813149.db2.gz SQKHSTRQRJSODT-UHFFFAOYSA-N -1 0 278.173 3.305 30 0 CGACRM Cc1ccc([C@H](Nc2ccc(F)cc2)C(=O)[O-])cc1 ZINC000004264440 368540038 /nfs/dbraw/zinc/54/00/38/368540038.db2.gz DMUQEESBLUEEEA-AWEZNQCLSA-N -1 0 259.280 3.372 30 0 CGACRM Cc1ccc(C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])cc1F ZINC000015441540 368694871 /nfs/dbraw/zinc/69/48/71/368694871.db2.gz ANJZKQJXYNWGLX-RYUDHWBXSA-N -1 0 264.296 3.208 30 0 CGACRM O=C([O-])[C@H](Nc1ccc(F)cc1)c1cccs1 ZINC000004264435 368539135 /nfs/dbraw/zinc/53/91/35/368539135.db2.gz CPHSMWSKMLJIDH-LLVKDONJSA-N -1 0 251.282 3.125 30 0 CGACRM C[C@H]([N-]C(=O)C(F)(F)F)c1ccc(Br)cc1 ZINC000049515049 369404983 /nfs/dbraw/zinc/40/49/83/369404983.db2.gz SHSKNAGOEXFZER-LURJTMIESA-N -1 0 296.086 3.189 30 0 CGACRM COc1ccc(N[C@@H](C(=O)[O-])c2ccc(C)cc2)cc1 ZINC000004244855 368538303 /nfs/dbraw/zinc/53/83/03/368538303.db2.gz MBPXPBXFMSLLDQ-OAHLLOKOSA-N -1 0 271.316 3.241 30 0 CGACRM Cc1cc(C(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])ccc1F ZINC000015441549 368694772 /nfs/dbraw/zinc/69/47/72/368694772.db2.gz RRKJMWGZHIGPLO-NEPJUHHUSA-N -1 0 264.296 3.208 30 0 CGACRM COc1ccccc1N[C@@H](C(=O)[O-])c1ccc(C)cc1 ZINC000004244849 169948075 /nfs/dbraw/zinc/94/80/75/169948075.db2.gz JFJDQCJOQVTAOH-OAHLLOKOSA-N -1 0 271.316 3.241 30 0 CGACRM COc1cccc(N[C@@H](C(=O)[O-])c2ccc(C)cc2)c1 ZINC000004244853 368538170 /nfs/dbraw/zinc/53/81/70/368538170.db2.gz YIQNHUPBNFKCCD-OAHLLOKOSA-N -1 0 271.316 3.241 30 0 CGACRM O=[S@@]([O-])c1ccc(C(F)(F)F)cc1Br ZINC000036533444 369022669 /nfs/dbraw/zinc/02/26/69/369022669.db2.gz QSAGOXJROVRTOP-UHFFFAOYSA-N -1 0 289.072 3.049 30 0 CGACRM Cc1cc(Br)cc(C(=O)[O-])c1Br ZINC000036476749 301069763 /nfs/dbraw/zinc/06/97/63/301069763.db2.gz OHHXQXBIJHUQLZ-UHFFFAOYSA-N -1 0 293.942 3.218 30 0 CGACRM Cc1cc(SCC(=O)[O-])nc2ccc(Cl)cc12 ZINC000004245081 368537987 /nfs/dbraw/zinc/53/79/87/368537987.db2.gz RXVDODTYPKNXHU-UHFFFAOYSA-N -1 0 267.737 3.373 30 0 CGACRM C[C@H]1CCCc2sc3ncnc(NCCC(=O)[O-])c3c21 ZINC000004294338 368542194 /nfs/dbraw/zinc/54/21/94/368542194.db2.gz WZWLWVHWPJOAIX-QMMMGPOBSA-N -1 0 291.376 3.018 30 0 CGACRM