smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N(CCO)CCO)ccc1-2)N(CCO)CCO ZINC000003010369 552256397 /nfs/dbraw/zinc/25/63/97/552256397.db2.gz MLFAYIJKXZKAMP-UHFFFAOYSA-N -1 0 529.593 -1.156 50 30 KAEARM CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1 ZINC000004654656 552471402 /nfs/dbraw/zinc/47/14/02/552471402.db2.gz ZINFAXPQMLDEEJ-GFVOIPPFSA-N -1 0 522.569 -1.411 50 30 in-man KAEARM COc1ccc(OC[C@@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009356939 553246694 /nfs/dbraw/zinc/24/66/94/553246694.db2.gz DNGJAUYEKFEICH-VIFPVBQESA-N -1 0 500.428 -1.994 50 30 KAEARM COc1ccc(OC[C@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009356943 553246736 /nfs/dbraw/zinc/24/67/36/553246736.db2.gz DNGJAUYEKFEICH-SECBINFHSA-N -1 0 500.428 -1.994 50 30 KAEARM NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000079183277 553666271 /nfs/dbraw/zinc/66/62/71/553666271.db2.gz JBZJGEFLKYHISA-UFYCRDLUSA-N -1 0 649.662 -1.592 50 30 biogenic KAEARM NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCC(=O)N1)C(=O)[O-] ZINC000079183279 553666340 /nfs/dbraw/zinc/66/63/40/553666340.db2.gz JBZJGEFLKYHISA-AABGKKOBSA-N -1 0 649.662 -1.592 50 30 biogenic KAEARM CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1 ZINC000100092620 554213198 /nfs/dbraw/zinc/21/31/98/554213198.db2.gz ZINFAXPQMLDEEJ-HQUYFYFUSA-N -1 0 522.569 -1.411 50 30 KAEARM O=[N+]([O-])c1cc(S(=O)(=O)N(CCO)CCO)cc2c1-c1c(cc(S(=O)(=O)N(CCO)CCO)cc1[N+](=O)[O-])C2=N[O-] ZINC000100500933 554405829 /nfs/dbraw/zinc/40/58/29/554405829.db2.gz IGTNKGYPBKJRCM-UHFFFAOYSA-N -1 0 619.587 -1.339 50 30 KAEARM CCc1cccc(OC[C@@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000170624531 571563135 /nfs/dbraw/zinc/56/31/35/571563135.db2.gz WPCOFJAJSODHLM-LBPRGKRZSA-N -1 0 512.483 -1.430 50 30 KAEARM CCc1cccc(OC[C@H](O)Cn2c(N=Nc3c([O-])[nH]c(=O)[nH]c3=O)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000170624532 571563101 /nfs/dbraw/zinc/56/31/01/571563101.db2.gz WPCOFJAJSODHLM-GFCCVEGCSA-N -1 0 512.483 -1.430 50 30 KAEARM