smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N+](C)(C)CCO[P@](=O)([O-])OC[C@H](COC=O)OC=O ZINC000038819966 183010528 /nfs/dbraw/zinc/01/05/28/183010528.db2.gz RBAWEGYJSDPEHX-JTQLQIEISA-O 0 1 314.251 -0.459 1 5 in-man DBBFMN CC(=O)N[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)[C@@H](C)O ZINC000087528946 717137233 /nfs/dbraw/zinc/13/72/33/717137233.db2.gz VKNGBVYUXUSPPN-KOLCDFICSA-O 0 1 313.311 -0.288 1 5 in-vitro DBBFMN C[N+](C)(C)CCO[P@](=O)([O-])OC[C@@H](COC=O)OC=O ZINC000038819965 183010352 /nfs/dbraw/zinc/01/03/52/183010352.db2.gz RBAWEGYJSDPEHX-SNVBAGLBSA-O 0 1 314.251 -0.459 1 5 in-man DBBFMN C[N+](C)(C)C[C@H](Cn1ccc(N)nc1=O)OC[P@](=O)([O-])O ZINC000026980946 717114088 /nfs/dbraw/zinc/11/40/88/717114088.db2.gz AGTYBYJNORXZIU-VIFPVBQESA-O 0 1 321.294 -0.948 1 5 DBBFMN [NH3+][C@@H](C(=O)NCCCC(=O)[O-])[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040975978 183153220 /nfs/dbraw/zinc/15/32/20/183153220.db2.gz XGQOGJPWJTXDHG-NEPJUHHUSA-N 0 1 311.294 -0.064 1 5 DBBFMN CC(=O)O[C@H](CO)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013551227 717108534 /nfs/dbraw/zinc/10/85/34/717108534.db2.gz ZHRISDYJXKPXAW-SNVBAGLBSA-O 0 1 300.268 -0.250 1 5 in-vitro DBBFMN C[N+](C)(C)C[C@@H](Cn1ccc(N)nc1=O)OC[P@](=O)([O-])O ZINC000026980938 717113899 /nfs/dbraw/zinc/11/38/99/717113899.db2.gz AGTYBYJNORXZIU-SECBINFHSA-O 0 1 321.294 -0.948 1 5 DBBFMN C=CC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[N+](C)(C)C ZINC000038791433 717126251 /nfs/dbraw/zinc/12/62/51/717126251.db2.gz SMXIWOJKKJRNEB-SNVBAGLBSA-O 0 1 312.279 -0.084 1 5 DBBFMN CC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000013514265 717108745 /nfs/dbraw/zinc/10/87/45/717108745.db2.gz RYCNUMLMNKHWPZ-SNVBAGLBSA-O 0 1 300.268 -0.250 1 5 in-vitro DBBFMN