PC-Compounds ::= { { id { id cid 20853747 }, 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 }, 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 16, 16, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 22, 30, 17, 18, 25, 31, 9, 12, 13, 14, 18, 36, 17, 19, 37, 10, 15, 13, 43, 44, 17, 32, 33, 15, 16, 34, 35, 18, 20, 21, 22, 26, 23, 38, 24, 39, 27, 25, 40, 25, 41, 28, 42, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 72318, 10, -4 }, { 131989, 10, -4 }, { 63301, 10, -4 }, { 88141, 10, -4 }, { 45981, 10, -4 }, { 72437, 10, -4 }, { 79128, 10, -4 }, { 56915, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 92208, 10, -4 }, { 74128, 10, -4 }, { 102153, 10, -4 }, { 54641, 10, -4 }, { 78195, 10, -4 }, { 45981, 10, -4 }, { 108031, 10, -4 }, { 106221, 10, -4 }, { 3732, 10, -3 }, { 117976, 10, -4 }, { 116166, 10, -4 }, { 122044, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 136056, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 9264, 10, -3 }, { 86192, 10, -4 }, { 91785, 10, -4 }, { 40611, 10, -4 }, { 105509, 10, -4 }, { 102576, 10, -4 }, { 121621, 10, -4 }, { 118688, 10, -4 }, { 6001, 10, -3 }, { 51019, 10, -4 }, { 58204, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 14172, 10, -3 }, { 138578, 10, -4 }, { 130392, 10, -4 } }, y { { -47329, 10, -4 }, { -27329, 10, -4 }, { -17329, 10, -4 }, { 31921, 10, -4 }, { 38193, 10, -4 }, { 2671, 10, -4 }, { 24876, 10, -4 }, { -17329, 10, -4 }, { -1396, 10, -4 }, { 6036, 10, -4 }, { 19308, 10, -4 }, { -2329, 10, -4 }, { 12617, 10, -4 }, { 34012, 10, -4 }, { 14696, 10, -4 }, { 35057, 10, -4 }, { -12329, 10, -4 }, { 23831, 10, -4 }, { -27329, 10, -4 }, { 26967, 10, -4 }, { 44193, 10, -4 }, { -32329, 10, -4 }, { 28012, 10, -4 }, { 45238, 10, -4 }, { 37148, 10, -4 }, { -32329, 10, -4 }, { -42329, 10, -4 }, { -42329, 10, -4 }, { -47329, 10, -4 }, { -32329, 10, -4 }, { 47329, 10, -4 }, { 3498, 10, -4 }, { -3405, 10, -4 }, { 40197, 10, -4 }, { 35512, 10, -4 }, { 19861, 10, -4 }, { -14229, 10, -4 }, { 21303, 10, -4 }, { 49209, 10, -4 }, { 22997, 10, -4 }, { 50902, 10, -4 }, { -29229, 10, -4 }, { 17392, 10, -4 }, { 25372, 10, -4 }, { -45429, 10, -4 }, { -53529, 10, -4 }, { -26959, 10, -4 }, { -35429, 10, -4 }, { -37698, 10, -4 }, { 44807, 10, -4 }, { 52992, 10, -4 }, { 4985, 10, -3 } }, 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, 19, 19, 20, 21, 22, 23, 24, 26, 27, 28 }, aid2 { 9, 13, 10, 15, 15, 20, 21, 22, 26, 23, 24, 27, 25, 25, 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 { 606, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 0000000000000001D000001E02180000000C0EC19E2633F692C80400AA0327727400820C0727B7 001CD881AF7EC88E662AC5F3BB9530A874D613D8E84790D0020E20200000020010004040000004 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-[ (4-methoxyphenyl)methyl]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-[(4 -methoxyphenyl)methyl]-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>-[(4-methoxyphenyl)methyl]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-[(4 -methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]-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- p-anisyl-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/C20H21ClN6O4/c1-30-14-6-3-12(4-7-14)10-23-20(29)1 8-19(22)27(26-25-18)11-17(28)24-15-9-13(21)5-8-16(15)31-2/h3-9H,10-11,22H2,1-2 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 "QPOSCIYGODJDFI-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 "444.1312809" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H21ClN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "444.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)CNC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C3)Cl) 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=CC=C(C=C1)CNC(=O)C2=C(N(N=N2)CC(=O)NC3=C(C=CC(=C3)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 "2021.10.14" }, value fval { 133, 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 "444.1312809" } }, count { heavy-atom 31, 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 } } }