smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CC[C@@]23c4c5c(O[C@@H]6O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]6OC(C)=O)ccc4C[C@@H]1[C@]2(O)CCC(=O)[C@@H]3O5 ZINC000077311524 553662690 /nfs/dbraw/zinc/66/26/90/553662690.db2.gz JXGSHKVLZQKITC-AIVUKNLLSA-N 0 1 643.642 0.668 10 30 in-vitro KCEEMN