smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)C1CCN(c2ncc(C#N)c3sc(-c4ccccc4)cc32)CC1 ZINC001165052730 722003245 /nfs/dbraw/zinc/00/32/45/722003245.db2.gz DTAIAKSOKZKFIV-UHFFFAOYSA-N 1 0 390.556 5.146 20 30 GKEDRO CCCCCCCCCCCCCCCCOC(=O)C[C@@H](O)C[N+](C)(C)C ZINC000043260172 205081198 /nfs/dbraw/zinc/08/11/98/205081198.db2.gz GYQKCLOTBBPNMG-JOCHJYFZSA-N 1 0 386.641 5.468 20 30 GKEDRO C[NH+](C)CC1CCN(c2nc(-c3ccccc3)c(-c3ccccc3)cc2C#N)CC1 ZINC001165041957 721951302 /nfs/dbraw/zinc/95/13/02/721951302.db2.gz DPKDYAIXQXMDQM-UHFFFAOYSA-N 1 0 396.538 5.065 20 30 GKEDRO