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)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1/CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@@H+]4CC(=C)C)[C@H]1O7)[C@@H]3O5 ZINC000169730967 571559807 /nfs/dbraw/zinc/55/98/07/571559807.db2.gz AGIFRXHGBVIAHE-RDFHOZOPSA-N 1 3 664.803 3.665 50 30 KHEAHO C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC/C(=N\N=C1/CC[C@@]2(O)[C@H]4Cc6ccc(O)c7c6[C@@]2(CC[N@H+]4CC(=C)C)[C@H]1O7)[C@@H]3O5 ZINC000169730967 571559806 /nfs/dbraw/zinc/55/98/06/571559806.db2.gz AGIFRXHGBVIAHE-RDFHOZOPSA-N 1 3 664.803 3.665 50 30 KHEAHO