PC-Compounds ::= { { id { id cid 20853744 }, 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 }, 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, 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, 17, 17, 18, 18, 20, 20, 21, 21, 22, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 22, 30, 23, 31, 24, 32, 16, 19, 10, 13, 14, 16, 18, 35, 17, 19, 36, 11, 15, 14, 40, 41, 16, 33, 34, 15, 19, 20, 21, 22, 25, 24, 37, 23, 38, 27, 26, 26, 28, 39, 42, 29, 43, 29, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, 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, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 30644, 10, -4 }, { 70425, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 42846, 10, -4 }, { 54641, 10, -4 }, { 50981, 10, -4 }, { 58669, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 37891, 10, -4 }, { 63582, 10, -4 }, { 56859, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 3732, 10, -3 }, { 54602, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 6048, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 44656, 10, -4 }, { 3732, 10, -3 }, { 56412, 10, -4 }, { 40589, 10, -4 }, { 46467, 10, -4 }, { 76303, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 61166, 10, -4 }, { 61999, 10, -4 }, { 64835, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 41012, 10, -4 }, { 68189, 10, -4 }, { 6487, 10, -3 }, { 3732, 10, -3 }, { 60056, 10, -4 }, { 43945, 10, -4 }, { 81319, 10, -4 }, { 79947, 10, -4 }, { 71287, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 5451, 10, -3 }, { 50329, 10, -4 }, { -51555, 10, -4 }, { -51555, 10, -4 }, { 27104, 10, -4 }, { -21555, 10, -4 }, { 8833, 10, -4 }, { 34149, 10, -4 }, { -21555, 10, -4 }, { 8833, 10, -4 }, { -677, 10, -4 }, { -3768, 10, -4 }, { 16923, 10, -4 }, { -677, 10, -4 }, { -6555, 10, -4 }, { 26059, 10, -4 }, { -31555, 10, -4 }, { 43284, 10, -4 }, { -16555, 10, -4 }, { -36555, 10, -4 }, { -36555, 10, -4 }, { 51374, 10, -4 }, { -46555, 10, -4 }, { -46555, 10, -4 }, { 4433, 10, -3 }, { -51555, 10, -4 }, { 6051, 10, -3 }, { 53465, 10, -4 }, { 61555, 10, -4 }, { 58419, 10, -4 }, { -61555, 10, -4 }, { -61555, 10, -4 }, { 12463, 10, -4 }, { 2039, 10, -3 }, { 33501, 10, -4 }, { -18455, 10, -4 }, { -33455, 10, -4 }, { -33455, 10, -4 }, { 39314, 10, -4 }, { 381, 10, -4 }, { -9832, 10, -4 }, { -57755, 10, -4 }, { 65526, 10, -4 }, { 67219, 10, -4 }, { 54775, 10, -4 }, { 63435, 10, -4 }, { 62064, 10, -4 }, { -61555, 10, -4 }, { -67755, 10, -4 }, { -61555, 10, -4 }, { -61555, 10, -4 }, { -67755, 10, -4 }, { -61555, 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, 17, 17, 18, 18, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 10, 14, 11, 15, 15, 20, 21, 22, 25, 24, 23, 27, 26, 26, 28, 29, 29 } } } } } }, 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 { 634, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 8 }, { 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 '00000371E07BB8000400000000000000000000000001600000003060 0000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7 001CD801AF7EC88E672AC5F3BB9530A877D41FD8E84790700F000020000A020010000040001404 002000000000000000'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 "5-amino-1-[2-(5-chloro-2-methoxy-anilino)-2-oxo-ethyl]-N-( 3,5-dimethoxyphenyl)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 "2021.10.14" }, value sval "5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(3, 5-dimethoxyphenyl)-4-triazolecarboxamide" }, { 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 "5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N< /I>-(3,5-dimethoxyphenyl)triazole-4-carboxamide" }, { 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 "5-amino-1-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-(3, 5-dimethoxyphenyl)triazole-4-carboxamide" }, { 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 "5-azanyl-1-[2-[(5-chloranyl-2-methoxy-phenyl)amino]-2-oxid anylidene-ethyl]-N-(3,5-dimethoxyphenyl)-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 "2021.10.14" }, value sval "5-amino-1-[2-(5-chloro-2-methoxy-anilino)-2-keto-ethyl]-N- (3,5-dimethoxyphenyl)triazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H21ClN6O5/c1-30-13-7-12(8-14(9-13)31-2)23-20(2 9)18-19(22)27(26-25-18)10-17(28)24-15-6-11(21)4-5-16(15)32-3/h4-9H,10,22H2,1-3 H3,(H,23,29)(H,24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NUUWQIXXAOEKAS-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 "460.1261955" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21ClN6O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "460.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=C(N=N2)C(=O)NC3=CC(=CC(=C3) OC)OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)CN2C(=C(N=N2)C(=O)NC3=CC(=CC(=C3) OC)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 "2021.10.14" }, value fval { 143, 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 "460.1261955" } }, count { heavy-atom 32, 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 } } }