smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[N@H+]1C[C@@H](C(=O)N(CCC[NH+](C)C)C(=O)NCC)C[C@H]2c3cccc4[nH]cc(c43)C[C@@H]21 ZINC000001531027 553977946 /nfs/dbraw/zinc/97/79/46/553977946.db2.gz KORNTPPJEAJQIU-RRPUWOKSSA-N 2 1 451.615 3.194 40 30 JGEBMP