smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](C=O)CC(=O)[O-] ZINC000100052511 554194793 /nfs/dbraw/zinc/19/47/93/554194793.db2.gz ZSZYUXBVDPGGGX-QGQQZZQASA-N -1 2 611.612 -0.826 50 30 KBEALM CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C=O)CC(=O)[O-] ZINC000100052511 554194792 /nfs/dbraw/zinc/19/47/92/554194792.db2.gz ZSZYUXBVDPGGGX-QGQQZZQASA-N -1 2 611.612 -0.826 50 30 KBEALM