smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000013542215 717108409 /nfs/dbraw/zinc/10/84/09/717108409.db2.gz UQKHQGLDMCRPFS-SNVBAGLBSA-O 0 0 314.295 0.140 1 5 DCBFRN C[C@H]([NH2+]CCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(=O)[nH]c12)C(=O)[O-] ZINC000026505026 182443576 /nfs/dbraw/zinc/44/35/76/182443576.db2.gz ZYHCDHIRIOEXSZ-LURJTMIESA-N 0 0 322.277 0.142 1 5 DCBFRN Cc1ncc([N+](=O)[O-])n1CC(O)Cn1c(C)ncc1[N+](=O)[O-] ZINC000027642200 182484213 /nfs/dbraw/zinc/48/42/13/182484213.db2.gz KAOLQMBIYJYWNM-UHFFFAOYSA-N 0 0 310.270 0.574 1 5 DCBFRN O=c1[nH]c2cc(CN3CCC[C@H](O)C3)c([N+](=O)[O-])cc2[nH]c1=O ZINC000096903191 185390386 /nfs/dbraw/zinc/39/03/86/185390386.db2.gz ZIJMCXYRUWQXSV-VIFPVBQESA-N 0 0 320.305 0.081 1 5 DCBFRN Cc1ncc(CNC(=O)COc2ccc([N+](=O)[O-])cc2)c(N)n1 ZINC000169349054 291249306 /nfs/dbraw/zinc/24/93/06/291249306.db2.gz 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/nfs/dbraw/zinc/89/01/43/181890143.db2.gz OZFVBMIPWZBTLG-UHFFFAOYSA-N 0 0 305.297 0.979 1 5 DCBFRN CO[C@H]1C[C@@H](SC[C@H](NC(C)=O)C(=O)[O-])C[N+](C)(C)C1 ZINC000238738594 717162354 /nfs/dbraw/zinc/16/23/54/717162354.db2.gz HZBJMQMLQFYBOR-TUAOUCFPSA-O 0 0 305.420 0.173 1 5 DCBFRN C[N+]1([O-])[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 ZINC000238750884 717162695 /nfs/dbraw/zinc/16/26/95/717162695.db2.gz GSYQNAMOFFWAPF-JDNBALDISA-N 0 0 319.357 0.931 1 5 DCBFRN Cn1c(=O)cc(CO)c2cc3c4c(c21)OCn4c(=O)cc3CO ZINC000003652079 560189289 /nfs/dbraw/zinc/18/92/89/560189289.db2.gz WXMRZNWYFCXOTR-UHFFFAOYSA-N 0 0 314.297 0.188 1 5 in-vitro DCBFRN C[C@@H]1O[C@H](n2ccc3ccc([N+](=O)[O-])cc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000017216349 182079979 /nfs/dbraw/zinc/07/99/79/182079979.db2.gz RPHNMGIXLHJSEW-OPKVAGGOSA-N 0 0 308.290 0.550 1 5 DCBFRN O=c1[nH]c2cc([N+](=O)[O-])cc(CNc3ncccn3)c2[nH]c1=O ZINC000027862831 182493665 /nfs/dbraw/zinc/49/36/65/182493665.db2.gz NRFWLSXHQWAZSM-UHFFFAOYSA-N 0 0 314.261 0.527 1 5 DCBFRN C[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)c1ccccc1 ZINC000029324970 717118314 /nfs/dbraw/zinc/11/83/14/717118314.db2.gz MTBGMUGBSOIFQN-URHIDPGUSA-N 0 0 319.357 0.825 1 5 DCBFRN CCOC[C@H](CO[P@@](=O)([O-])OCC[N+](C)(C)C)OC ZINC000038791424 717126313 /nfs/dbraw/zinc/12/63/13/717126313.db2.gz PCZQIVIHHPZDRR-LLVKDONJSA-O 0 0 300.312 0.878 1 5 DCBFRN O=C1C=C[C@@H]2O[C@H](c3c([N+](=O)[O-])cccc3[N+](=O)[O-])[C@@H](O)[C@@H]2O1 ZINC000040980767 183154476 /nfs/dbraw/zinc/15/44/76/183154476.db2.gz FZKTXEFXWKWTPW-HWNAMQAFSA-N 0 0 322.229 0.785 1 5 DCBFRN C[N@@+]1([O-])[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 ZINC000255213854 717170986 /nfs/dbraw/zinc/17/09/86/717170986.db2.gz GSYQNAMOFFWAPF-XTKUNFOOSA-N 0 0 319.357 0.931 3 5 DCBFRN CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N+]2([O-])CCC[C@@H]12)[C@@H](C)O ZINC000002944332 395682192 /nfs/dbraw/zinc/68/21/92/395682192.db2.gz DLNWZIVYKQXLTN-FYJCFCKUSA-N 0 0 301.383 0.794 2 5 DCBFRN