smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc2ccccc2c1 ZINC000150359843 571463615 /nfs/dbraw/zinc/46/36/15/571463615.db2.gz VGQZQSPQIKXUFM-NJTBCWBZSA-N 2 0 660.780 1.170 50 30 KDEARP CCC[NH+]1CCC(NC2=[NH+]C3=CC(=N[C@@H](Cc4ccccc4)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)C(=O)NCC3)N2)CC1 ZINC000952969433 1066391920 /nfs/dbraw/zinc/39/19/20/1066391920.db2.gz JKOARQFYRSZQPF-IDNYDCHQSA-N 2 0 578.762 1.469 50 30 KDEARP