PC-Compounds ::= { { id { id cid 44142695 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, element { o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 41, 42, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48 }, aid2 { 21, 22, 27, 28, 43, 45, 44, 46, 43, 44, 19, 21, 57, 20, 22, 58, 23, 29, 59, 24, 30, 60, 25, 29, 26, 30, 27, 31, 63, 28, 32, 64, 18, 19, 49, 50, 20, 51, 52, 53, 54, 55, 56, 23, 24, 25, 26, 27, 28, 61, 62, 33, 35, 34, 36, 39, 65, 40, 66, 41, 67, 42, 68, 39, 41, 43, 40, 42, 44, 69, 70, 71, 72, 47, 73, 74, 48, 75, 76, 77, 78, 79, 80, 81, 82 }, order { double, double, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 65661, 10, -4 }, { 11976, 10, -3 }, { 54641, 10, -4 }, { 130779, 10, -4 }, { 2866, 10, -3 }, { 15676, 10, -3 }, { 45981, 10, -4 }, { 13944, 10, -3 }, { 71013, 10, -4 }, { 114408, 10, -4 }, { 50981, 10, -4 }, { 13444, 10, -3 }, { 37891, 10, -4 }, { 14753, 10, -3 }, { 3732, 10, -3 }, { 1481, 10, -2 }, { 87955, 10, -4 }, { 97465, 10, -4 }, { 80524, 10, -4 }, { 104897, 10, -4 }, { 63582, 10, -4 }, { 121839, 10, -4 }, { 54071, 10, -4 }, { 13135, 10, -3 }, { 45981, 10, -4 }, { 13944, 10, -3 }, { 45981, 10, -4 }, { 13944, 10, -3 }, { 40981, 10, -4 }, { 14444, 10, -3 }, { 3732, 10, -3 }, { 1481, 10, -2 }, { 2866, 10, -3 }, { 13944, 10, -3 }, { 45981, 10, -4 }, { 15676, 10, -3 }, { 3732, 10, -3 }, { 1481, 10, -2 }, { 2866, 10, -3 }, { 13944, 10, -3 }, { 45981, 10, -4 }, { 15676, 10, -3 }, { 3732, 10, -3 }, { 1481, 10, -2 }, { 2866, 10, -3 }, { 15676, 10, -3 }, { 2, 10, 0 }, { 16542, 10, -3 }, { 90866, 10, -4 }, { 83069, 10, -4 }, { 94555, 10, -4 }, { 102351, 10, -4 }, { 77613, 10, -4 }, { 85409, 10, -4 }, { 107808, 10, -4 }, { 100011, 10, -4 }, { 69724, 10, -4 }, { 115697, 10, -4 }, { 54625, 10, -4 }, { 130795, 10, -4 }, { 37336, 10, -4 }, { 148084, 10, -4 }, { 31951, 10, -4 }, { 153469, 10, -4 }, { 23291, 10, -4 }, { 13407, 10, -3 }, { 5135, 10, -3 }, { 16213, 10, -3 }, { 23291, 10, -4 }, { 13407, 10, -3 }, { 5135, 10, -3 }, { 16213, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 15464, 10, -3 }, { 150654, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 16852, 10, -3 }, { 17079, 10, -3 }, { 16232, 10, -3 } }, y { { -18529, 10, -4 }, { 18529, 10, -4 }, { -26535, 10, -4 }, { 26535, 10, -4 }, { -71535, 10, -4 }, { 71535, 10, -4 }, { -71535, 10, -4 }, { 71535, 10, -4 }, { -2056, 10, -4 }, { 2056, 10, -4 }, { 3853, 10, -4 }, { -3853, 10, -4 }, { -5657, 10, -4 }, { 5657, 10, -4 }, { -26535, 10, -4 }, { 26535, 10, -4 }, { 1545, 10, -4 }, { -1545, 10, -4 }, { -5146, 10, -4 }, { 5146, 10, -4 }, { -8747, 10, -4 }, { 8747, 10, -4 }, { -5657, 10, -4 }, { 5657, 10, -4 }, { -11535, 10, -4 }, { 11535, 10, -4 }, { -21535, 10, -4 }, { 21535, 10, -4 }, { 3853, 10, -4 }, { -3853, 10, -4 }, { -36535, 10, -4 }, { 36535, 10, -4 }, { -41535, 10, -4 }, { 41535, 10, -4 }, { -41535, 10, -4 }, { 41535, 10, -4 }, { -56535, 10, -4 }, { 56535, 10, -4 }, { -51535, 10, -4 }, { 51535, 10, -4 }, { -51535, 10, -4 }, { 51535, 10, -4 }, { -66535, 10, -4 }, { 66535, 10, -4 }, { -81535, 10, -4 }, { 81535, 10, -4 }, { -86535, 10, -4 }, { 86535, 10, -4 }, { 7019, 10, -4 }, { 5362, 10, -4 }, { -7019, 10, -4 }, { -5362, 10, -4 }, { -1062, 10, -3 }, { -8963, 10, -4 }, { 1062, 10, -3 }, { 8963, 10, -4 }, { 4008, 10, -4 }, { -4008, 10, -4 }, { 8869, 10, -4 }, { -8869, 10, -4 }, { 8869, 10, -4 }, { -8869, 10, -4 }, { -23435, 10, -4 }, { 23435, 10, -4 }, { -38435, 10, -4 }, { 38435, 10, -4 }, { -38435, 10, -4 }, { 38435, 10, -4 }, { -54635, 10, -4 }, { 54635, 10, -4 }, { -54635, 10, -4 }, { 54635, 10, -4 }, { -87361, 10, -4 }, { -80458, 10, -4 }, { 87361, 10, -4 }, { 80458, 10, -4 }, { -81166, 10, -4 }, { -89635, 10, -4 }, { -91904, 10, -4 }, { 81166, 10, -4 }, { 89635, 10, -4 }, { 91904, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 14, 23, 24, 31, 31, 32, 32, 33, 34, 35, 36, 37, 37, 38, 38 }, aid2 { 23, 29, 24, 30, 25, 29, 26, 30, 25, 26, 33, 35, 34, 36, 39, 40, 41, 42, 39, 41, 40, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 104, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 17 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07FFC00000000000000000000000000000162C000003060 0000000000000001F400001E00100000000C08E19E0637D896C99400A80325F37C0082802DB712 A009D981A87CC8886E3AC0FDB99631886CD603C8E9E79DD9239E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amin o]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[[5-[[4-[[[4-[(4-ethoxycarbonylanilino)-oxomethyl]-1H-i midazol-5-yl]-oxomethyl]amino]butylamino]-oxomethyl]-1H-imidazol-4-yl]-oxometh yl]amino]benzoic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbon yl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amin o]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "ethyl 4-[[5-[4-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]-1H-imidazol-5-yl]carbonylami no]butylcarbamoyl]-1H-imidazol-4-yl]carbonylamino]benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[[5-[4-[[4-[(4-carbethoxyphenyl)carbamoyl]-1H-imidazole- 5-carbonyl]amino]butylcarbamoyl]-1H-imidazole-4-carbonyl]amino]benzoic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C32H34N8O8/c1-3-47-31(45)19-7-11-21(12-8-19)39-29 (43)25-23(35-17-37-25)27(41)33-15-5-6-16-34-28(42)24-26(38-18-36-24)30(44)40-2 2-13-9-20(10-14-22)32(46)48-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3,(H,33,41)(H,34, 42)(H,35,37)(H,36,38)(H,39,43)(H,40,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PKUCAMOFKFWSIG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "658.24996007" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H34N8O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "658.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C (N=CN3)C(=O)NC4=CC=C(C=C4)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(NC=N2)C(=O)NCCCCNC(=O)C3=C (N=CN3)C(=O)NC4=CC=C(C=C4)C(=O)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 226, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "658.24996007" } }, count { heavy-atom 48, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }