smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(c4cccc5ccccc54)C(=O)[C@@H]32)C1=O ZINC000217598110 571601880 /nfs/dbraw/zinc/60/18/80/571601880.db2.gz DPUWIPNZBVVINP-FSJRYDECSA-N 1 0 543.645 3.476 50 70 KGIARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](Cc3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000217599435 571601841 /nfs/dbraw/zinc/60/18/41/571601841.db2.gz DNDREFAXGFZAGV-WTBAIAJFSA-N 1 0 544.007 3.465 50 70 KGIARO