PC-Compounds ::= { { id { id cid 15990801 }, 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 }, element { cl, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 30, 17, 27, 21, 29, 25, 34, 18, 20, 10, 13, 14, 15, 18, 37, 20, 23, 40, 11, 16, 14, 42, 43, 20, 35, 36, 16, 17, 19, 18, 22, 21, 38, 24, 24, 39, 25, 26, 41, 28, 30, 44, 32, 45, 46, 31, 47, 33, 48, 49, 31, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 47964, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 87745, 10, -4 }, { 71962, 10, -4 }, { 60166, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 7599, 10, -3 }, { 58301, 10, -4 }, { 55211, 10, -4 }, { 80902, 10, -4 }, { 74179, 10, -4 }, { 71391, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 70112, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71922, 10, -4 }, { 54641, 10, -4 }, { 778, 10, -2 }, { 61977, 10, -4 }, { 2866, 10, -3 }, { 73733, 10, -4 }, { 71962, 10, -4 }, { 5791, 10, -3 }, { 63788, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 93623, 10, -4 }, { 78486, 10, -4 }, { 79319, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 82156, 10, -4 }, { 54641, 10, -4 }, { 8551, 10, -3 }, { 82191, 10, -4 }, { 58333, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 77377, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 61266, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 98639, 10, -4 }, { 97267, 10, -4 }, { 88607, 10, -4 } }, y { { 5701, 10, -3 }, { -29055, 10, -4 }, { -49055, 10, -4 }, { 52829, 10, -4 }, { -19055, 10, -4 }, { 29604, 10, -4 }, { 11333, 10, -4 }, { -19055, 10, -4 }, { 36649, 10, -4 }, { 11333, 10, -4 }, { 1823, 10, -4 }, { -1268, 10, -4 }, { 19423, 10, -4 }, { 1823, 10, -4 }, { -29055, 10, -4 }, { -4055, 10, -4 }, { -34055, 10, -4 }, { -14055, 10, -4 }, { -34055, 10, -4 }, { 28559, 10, -4 }, { -44055, 10, -4 }, { -44055, 10, -4 }, { 45784, 10, -4 }, { -49055, 10, -4 }, { 53874, 10, -4 }, { 4683, 10, -3 }, { -34055, 10, -4 }, { 6301, 10, -3 }, { -59055, 10, -4 }, { 55965, 10, -4 }, { 64055, 10, -4 }, { -29055, 10, -4 }, { -64055, 10, -4 }, { 60919, 10, -4 }, { 14963, 10, -4 }, { 2289, 10, -3 }, { -15955, 10, -4 }, { -30955, 10, -4 }, { -47155, 10, -4 }, { 36001, 10, -4 }, { -55255, 10, -4 }, { 2881, 10, -4 }, { -7332, 10, -4 }, { 41814, 10, -4 }, { -38805, 10, -4 }, { -38805, 10, -4 }, { 68026, 10, -4 }, { -57979, 10, -4 }, { -64881, 10, -4 }, { 69719, 10, -4 }, { -23686, 10, -4 }, { -25955, 10, -4 }, { -34425, 10, -4 }, { -69425, 10, -4 }, { -67155, 10, -4 }, { -58686, 10, -4 }, { 57275, 10, -4 }, { 65935, 10, -4 }, { 64564, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 11, 14, 15, 15, 17, 19, 21, 22, 23, 23, 25, 26, 28, 30 }, aid2 { 10, 14, 11, 16, 16, 17, 19, 22, 21, 24, 24, 25, 26, 28, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 676, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371E07BB8000400000000000000000000000001600000003060 0000000000000001D000001E0218000000080EE1962633F692C80400AA0127727400820C0727B7 001CD801AF7EC88E662AC5F3BB9738A8F6D41BD8E847D050030001200002020010000240000404 002000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-1-[2-(5-chloro-2-methoxy-anilino)-2-oxo-ethyl]-N-( 2,5-diethoxyphenyl)triazole-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2, 5-diethoxyphenyl)-4-triazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N< /I>-(2,5-diethoxyphenyl)triazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(2, 5-diethoxyphenyl)triazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-azanyl-1-[2-[(5-chloranyl-2-methoxy-phenyl)amino]-2-oxid anylidene-ethyl]-N-(2,5-diethoxyphenyl)-1,2,3-triazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-amino-1-[2-(5-chloro-2-methoxy-anilino)-2-keto-ethyl]-N- (2,5-diethoxyphenyl)triazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25ClN6O5/c1-4-33-14-7-9-18(34-5-2)16(11-14)26 -22(31)20-21(24)29(28-27-20)12-19(30)25-15-10-13(23)6-8-17(15)32-3/h6-11H,4-5, 12,24H2,1-3H3,(H,25,30)(H,26,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BEGVAOHKNMEUCE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.1574956" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25ClN6O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC(=C(C=C1)OCC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C 3)Cl)OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC(=C(C=C1)OCC)NC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C 3)Cl)OC)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 143, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "488.1574956" } }, count { heavy-atom 34, 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 } } }