PC-Compounds ::= { { id { id cid 20853616 }, 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 }, element { cl, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 26, 19, 29, 20, 30, 15, 17, 9, 12, 13, 15, 16, 33, 17, 18, 34, 10, 14, 13, 36, 37, 15, 31, 32, 14, 17, 19, 21, 20, 22, 23, 24, 25, 35, 26, 38, 27, 39, 28, 40, 27, 41, 28, 42, 43, 44, 45, 46, 47, 48, 49 }, order { 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, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 79085, 10, -4 }, { 2866, 10, -3 }, { 51506, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 67329, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 46551, 10, -4 }, { 72242, 10, -4 }, { 65519, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 61452, 10, -4 }, { 63262, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 6914, 10, -3 }, { 3732, 10, -3 }, { 53317, 10, -4 }, { 54641, 10, -4 }, { 65072, 10, -4 }, { 3732, 10, -3 }, { 49249, 10, -4 }, { 54641, 10, -4 }, { 55127, 10, -4 }, { 45981, 10, -4 }, { 84963, 10, -4 }, { 2, 10, 0 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 73495, 10, -4 }, { 40611, 10, -4 }, { 49672, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 6001, 10, -3 }, { 68717, 10, -4 }, { 31951, 10, -4 }, { 43083, 10, -4 }, { 52606, 10, -4 }, { 45981, 10, -4 }, { 89979, 10, -4 }, { 88607, 10, -4 }, { 79947, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -56555, 10, -4 }, { 45329, 10, -4 }, { -36555, 10, -4 }, { 22104, 10, -4 }, { -26555, 10, -4 }, { 3833, 10, -4 }, { 29149, 10, -4 }, { -26555, 10, -4 }, { 3833, 10, -4 }, { -5677, 10, -4 }, { -8768, 10, -4 }, { 11923, 10, -4 }, { -5677, 10, -4 }, { -11555, 10, -4 }, { 21059, 10, -4 }, { 38284, 10, -4 }, { -21555, 10, -4 }, { -36555, 10, -4 }, { 46374, 10, -4 }, { -41555, 10, -4 }, { 3933, 10, -3 }, { -41555, 10, -4 }, { 5551, 10, -3 }, { -51555, 10, -4 }, { 48465, 10, -4 }, { -51555, 10, -4 }, { 56555, 10, -4 }, { -56555, 10, -4 }, { 53419, 10, -4 }, { -41555, 10, -4 }, { 7463, 10, -4 }, { 1539, 10, -3 }, { 28501, 10, -4 }, { -23455, 10, -4 }, { 34314, 10, -4 }, { -4619, 10, -4 }, { -14832, 10, -4 }, { -38455, 10, -4 }, { 60526, 10, -4 }, { -54655, 10, -4 }, { 49113, 10, -4 }, { 62219, 10, -4 }, { -62755, 10, -4 }, { 49775, 10, -4 }, { 58435, 10, -4 }, { 57064, 10, -4 }, { -36186, 10, -4 }, { -44655, 10, -4 }, { -46925, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 10, 13, 16, 16, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, aid2 { 9, 13, 10, 14, 14, 19, 21, 20, 22, 23, 24, 25, 26, 27, 28, 27, 28 } } } } } }, 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 { 599, 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 7 }, { 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 7 }, { 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 0000000000000001D000001E0218000000080EC1962633F692C80400AA0127727400820C0727B7 001CD801AF7EC88E662AC5F3BB9530A874D413D8E8479040000000200000020010000040000004 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-N-(5-chloro-2-methoxy-phenyl)-1-[2-(2-methoxyanili no)-2-oxo-ethyl]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-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-methoxyanilin o)-2-oxoethyl]-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-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-methox yanilino)-2-oxoethyl]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-N-(5-chloro-2-methoxyphenyl)-1-[2-(2-methoxyanilin o)-2-oxoethyl]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-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(2-methoxy phenyl)amino]-2-oxidanylidene-ethyl]-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-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(o-anisi dino)ethyl]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/C19H19ClN6O4/c1-29-14-6-4-3-5-12(14)22-16(27)10-2 6-18(21)17(24-25-26)19(28)23-13-9-11(20)7-8-15(13)30-2/h3-9H,10,21H2,1-2H3,(H, 22,27)(H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZMUOCKBPIWRGDJ-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 { 26, 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 "430.1156308" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H19ClN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=CC=C3OC)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC=CC=C3OC)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 { 133, 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 "430.1156308" } }, count { heavy-atom 30, 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 } } }