smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc2c(c(-c3cccs3)c1C#N)C[N@@H+](C)CC2 ZINC000035681287 274189666 /nfs/dbraw/zinc/18/96/66/274189666.db2.gz GYDJSZRKHBERQX-UHFFFAOYSA-N 1 1 301.440 3.392 30 30 DGECMO