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)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739970 554641755 /nfs/dbraw/zinc/64/17/55/554641755.db2.gz LFJOXOGCQDNJIX-OWCLPIDISA-N 0 3 495.581 -1.372 50 0 biogenic JAAAHN CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000008739973 554641796 /nfs/dbraw/zinc/64/17/96/554641796.db2.gz LFJOXOGCQDNJIX-PMPSAXMXSA-N 0 3 495.581 -1.372 50 0 biogenic JAAAHN CN(C)CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009576824 555374274 /nfs/dbraw/zinc/37/42/74/555374274.db2.gz RKWBRXGPVAGDEN-QGZVFWFLSA-N 0 3 456.521 -1.011 50 0 JAAAHN CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009576828 555374229 /nfs/dbraw/zinc/37/42/29/555374229.db2.gz RKWBRXGPVAGDEN-KRWDZBQOSA-N 0 3 456.521 -1.011 50 0 JAAAHN CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000012652272 195076782 /nfs/dbraw/zinc/07/67/82/195076782.db2.gz LFJOXOGCQDNJIX-HRCADAONSA-N 0 3 495.581 -1.372 50 0 biogenic JAAAHN CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NCC(=O)OC(C)(C)C ZINC000012652280 195076852 /nfs/dbraw/zinc/07/68/52/195076852.db2.gz LFJOXOGCQDNJIX-JYJNAYRXSA-N 0 3 495.581 -1.372 50 0 biogenic JAAAHN Cn1nc(C(=O)NCCCN2CCN(CCCNC(=O)c3ccc(=O)n(C)n3)CC2)ccc1=O ZINC000022809445 527543077 /nfs/dbraw/zinc/54/30/77/527543077.db2.gz JXDOCFAXPKNBNM-UHFFFAOYSA-N 0 3 472.550 -1.568 50 0 JAAAHN NCCS(=O)(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=[NH+]CCCN2)cc1)C(=O)[O-] ZINC000038801469 563135467 /nfs/dbraw/zinc/13/54/67/563135467.db2.gz HMNDNGLWPPXDMJ-HNNXBMFYSA-N 0 3 456.525 -1.935 50 0 JAAAHN