smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407510 553844688 /nfs/dbraw/zinc/84/46/88/553844688.db2.gz WNCIWSMKRPFIJY-XNIUVOMHSA-N -1 3 605.693 -0.249 10 30 KBEEHM CC[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1cc(O)ccc1[O-])C(=O)N[C@@H](CC)C(=O)[O-] ZINC000029407513 553844676 /nfs/dbraw/zinc/84/46/76/553844676.db2.gz WNCIWSMKRPFIJY-CPSAJTAXSA-N -1 3 605.693 -0.249 10 30 KBEEHM C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O5 ZINC000077311519 553662715 /nfs/dbraw/zinc/66/27/15/553662715.db2.gz LGMMRFSFVJQBQH-BBRFUNNUSA-N -1 3 505.520 -0.990 10 30 in-vitro KBEEHM C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H]3O5 ZINC000077311521 553662724 /nfs/dbraw/zinc/66/27/24/553662724.db2.gz LGMMRFSFVJQBQH-RPFRAKPZSA-N -1 3 505.520 -0.990 10 30 in-vitro KBEEHM