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-])C(=O)NCC[NH+]1CCOCC1 ZINC000020184941 388457188 /nfs/dbraw/zinc/45/71/88/388457188.db2.gz IVUVJJIZIJFGKD-UHFFFAOYSA-N 0 2 202.210 -1.481 20 0 BAADLN NS(=O)(=O)CCNC(=O)C(F)(F)F ZINC000034211660 634365861 /nfs/dbraw/zinc/36/58/61/634365861.db2.gz XWIGEHNCLWNNDK-UHFFFAOYSA-N 0 2 220.172 -1.047 20 0 BAADLN C[N@@H+](CC(=O)[O-])CC(=O)N1CCOCC1 ZINC000035084294 599997173 /nfs/dbraw/zinc/99/71/73/599997173.db2.gz LGKFLYHQWRZQIM-UHFFFAOYSA-N 0 2 216.237 -1.138 20 0 BAADLN C[N@H+](CC(=O)[O-])CC(=O)N1CCOCC1 ZINC000035084294 599997172 /nfs/dbraw/zinc/99/71/72/599997172.db2.gz LGKFLYHQWRZQIM-UHFFFAOYSA-N 0 2 216.237 -1.138 20 0 BAADLN CNC(=O)NC(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035301787 173287297 /nfs/dbraw/zinc/28/72/97/173287297.db2.gz SGKDAJUPQIIQBT-ZCFIWIBFSA-N 0 2 229.236 -1.009 20 0 BAADLN CNC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] 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C[C@H](C(=O)NC(N)=O)[N@H+](C)CC(=O)[O-] ZINC000035304073 599997324 /nfs/dbraw/zinc/99/73/24/599997324.db2.gz WDVRKGLLEWNHDX-SCSAIBSYSA-N 0 2 203.198 -1.414 20 0 BAADLN CNC(=O)NC(=O)[C@H](C)[N@@H+](C)CC(=O)[O-] ZINC000035304081 173288243 /nfs/dbraw/zinc/28/82/43/173288243.db2.gz RHMFQMSPYKOLMG-YFKPBYRVSA-N 0 2 217.225 -1.153 20 0 BAADLN CNC(=O)NC(=O)[C@H](C)[N@H+](C)CC(=O)[O-] ZINC000035304081 173288242 /nfs/dbraw/zinc/28/82/42/173288242.db2.gz RHMFQMSPYKOLMG-YFKPBYRVSA-N 0 2 217.225 -1.153 20 0 BAADLN CNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CC(=O)[O-] ZINC000035304084 173287920 /nfs/dbraw/zinc/28/79/20/173287920.db2.gz RHMFQMSPYKOLMG-RXMQYKEDSA-N 0 2 217.225 -1.153 20 0 BAADLN CNC(=O)NC(=O)[C@@H](C)[N@H+](C)CC(=O)[O-] ZINC000035304084 173287919 /nfs/dbraw/zinc/28/79/19/173287919.db2.gz RHMFQMSPYKOLMG-RXMQYKEDSA-N 0 2 217.225 -1.153 20 0 BAADLN C[N@@H+](CC(=O)[O-])CC(=O)NC(=O)NC1CC1 ZINC000035304518 596906493 /nfs/dbraw/zinc/90/64/93/596906493.db2.gz MJAWOFFQQDELOD-UHFFFAOYSA-N 0 2 229.236 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242.275 -1.156 20 0 BAADLN O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[NH+](CCO)CC1 ZINC000037517781 599918665 /nfs/dbraw/zinc/91/86/65/599918665.db2.gz IHNJAMGFUYEUBM-DTWKUNHWSA-N 0 2 242.275 -1.156 20 0 BAADLN CN(C)C(=O)C[N@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000043704158 172366107 /nfs/dbraw/zinc/36/61/07/172366107.db2.gz BXXDFZTVSAFZDZ-ZETCQYMHSA-N 0 2 216.237 -1.140 20 0 BAADLN CN(C)C(=O)C[N@@H+]1CCO[C@H](C(=O)[O-])C1 ZINC000043704158 172366105 /nfs/dbraw/zinc/36/61/05/172366105.db2.gz BXXDFZTVSAFZDZ-ZETCQYMHSA-N 0 2 216.237 -1.140 20 0 BAADLN CN(C)C(=O)C[N@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000043704160 172365717 /nfs/dbraw/zinc/36/57/17/172365717.db2.gz BXXDFZTVSAFZDZ-SSDOTTSWSA-N 0 2 216.237 -1.140 20 0 BAADLN CN(C)C(=O)C[N@@H+]1CCO[C@@H](C(=O)[O-])C1 ZINC000043704160 172365715 /nfs/dbraw/zinc/36/57/15/172365715.db2.gz BXXDFZTVSAFZDZ-SSDOTTSWSA-N 0 2 216.237 -1.140 20 0 BAADLN O=C([O-])[C@H]1C[N@@H+](C[C@@H]2CNC(=O)O2)CCO1 ZINC000043704225 597390780 /nfs/dbraw/zinc/39/07/80/597390780.db2.gz 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