smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C2C3=C(CC[C@@H](CN(C)C)C3=O)OC3=C2C(=O)[C@H](C[NH+](C)C)CC3)cc1 ZINC000001588172 555704490 /nfs/dbraw/zinc/70/44/90/555704490.db2.gz SJVGJIZBTJFHHM-ROUUACIJSA-N 1 3 438.568 3.399 40 30 IGEBHO COc1ccc(C2C3=C(CC[C@H](CN(C)C)C3=O)OC3=C2C(=O)[C@@H](C[NH+](C)C)CC3)cc1 ZINC000001588173 555704433 /nfs/dbraw/zinc/70/44/33/555704433.db2.gz SJVGJIZBTJFHHM-QZTJIDSGSA-N 1 3 438.568 3.399 40 30 IGEBHO