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](NC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1)c1ccccc1 ZINC000585137860 790331662 /nfs/dbraw/zinc/33/16/62/790331662.db2.gz WOPBLEAIKRQCQN-WCQYABFASA-N 0 2 315.377 2.161 50 0 DEAALN C[NH+]1CCN(C(=O)c2cc(Cl)c(Cl)cc2C(=O)[O-])CC1 ZINC000004802526 181153020 /nfs/dbraw/zinc/15/30/20/181153020.db2.gz NMRYWGXBXKUZOC-UHFFFAOYSA-N 0 2 317.172 2.079 50 0 DEAALN C[C@H](NC(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-])c1ccccc1Cl ZINC000237626804 202309380 /nfs/dbraw/zinc/30/93/80/202309380.db2.gz ODFFOKWWENGGHO-GWCFXTLKSA-N 0 2 310.781 2.066 50 0 DEAALN C[C@H](NC(=O)C[N@H+]1CCC[C@H]1C(=O)[O-])c1ccccc1Cl ZINC000237626804 202309384 /nfs/dbraw/zinc/30/93/84/202309384.db2.gz ODFFOKWWENGGHO-GWCFXTLKSA-N 0 2 310.781 2.066 50 0 DEAALN CCn1cc(S(=O)(=O)Nc2nc3c(s2)CCCC3)cn1 ZINC000017032524 182070598 /nfs/dbraw/zinc/07/05/98/182070598.db2.gz DLUVBFKLFGLUOQ-UHFFFAOYSA-N 0 2 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191068789 /nfs/dbraw/zinc/06/87/89/191068789.db2.gz VKGXMDYXQCHSBQ-HNNXBMFYSA-N 0 2 319.405 2.200 50 0 DEAALN O=C([O-])C[C@H]1COCC[N@H+]1Cc1cnc(C2CCCCC2)nc1 ZINC000072170336 191068791 /nfs/dbraw/zinc/06/87/91/191068791.db2.gz VKGXMDYXQCHSBQ-HNNXBMFYSA-N 0 2 319.405 2.200 50 0 DEAALN COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)n[nH]c1C ZINC000003566113 181036119 /nfs/dbraw/zinc/03/61/19/181036119.db2.gz YDAGZHBVTGBYKX-UHFFFAOYSA-N 0 2 315.782 2.489 50 0 DEAALN CC[C@@H](NC(=O)c1cc(F)c(F)c(O)c1F)c1noc(C)n1 ZINC000097237133 355704096 /nfs/dbraw/zinc/70/40/96/355704096.db2.gz VYBMIVJWANWUAS-MRVPVSSYSA-N 0 2 315.251 2.382 50 0 DEAALN Cc1ccc(C[C@@H](C)N(C)S(=O)(=O)NCC(F)(F)F)cc1 ZINC000195276480 201371149 /nfs/dbraw/zinc/37/11/49/201371149.db2.gz PVHBMYXAIOFNJK-LLVKDONJSA-N 0 2 324.368 2.255 50 0 DEAALN O=c1[nH]nc(CN(CCc2ccccc2)c2ccc(O)cc2)[nH]1 ZINC000091622233 193080897 /nfs/dbraw/zinc/08/08/97/193080897.db2.gz NDUDTMGSNRBSFD-UHFFFAOYSA-N 0 2 310.357 2.053 50 0 DEAALN 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