PC-Compounds ::= { { id { id cid 16798674 }, 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, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 28, 17, 27, 15, 21, 31, 18, 9, 12, 13, 15, 16, 34, 18, 19, 35, 10, 14, 13, 38, 39, 15, 32, 33, 14, 18, 17, 20, 22, 21, 23, 24, 36, 26, 25, 37, 28, 40, 25, 41, 42, 29, 43, 30, 44, 45, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 63301, 10, -4 }, { 79085, 10, -4 }, { 51506, 10, -4 }, { 2866, 10, -3 }, { 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 }, { 6914, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 53317, 10, -4 }, { 3732, 10, -3 }, { 65072, 10, -4 }, { 54641, 10, -4 }, { 49249, 10, -4 }, { 55127, 10, -4 }, { 3732, 10, -3 }, { 84963, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 94908, 10, -4 }, { 2, 10, 0 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 73495, 10, -4 }, { 40611, 10, -4 }, { 49672, 10, -4 }, { 68717, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 6001, 10, -3 }, { 43083, 10, -4 }, { 52606, 10, -4 }, { 31951, 10, -4 }, { 86672, 10, -4 }, { 7939, 10, -3 }, { 45981, 10, -4 }, { 9426, 10, -3 }, { 101074, 10, -4 }, { 95556, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -56555, 10, -4 }, { 45329, 10, -4 }, { 22104, 10, -4 }, { -36555, 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 }, { 46374, 10, -4 }, { -21555, 10, -4 }, { -36555, 10, -4 }, { 3933, 10, -3 }, { -41555, 10, -4 }, { 5551, 10, -3 }, { -41555, 10, -4 }, { 48465, 10, -4 }, { 56555, 10, -4 }, { -51555, 10, -4 }, { 53419, 10, -4 }, { -51555, 10, -4 }, { -56555, 10, -4 }, { 52374, 10, -4 }, { -41555, 10, -4 }, { 7463, 10, -4 }, { 1539, 10, -3 }, { 28501, 10, -4 }, { -23455, 10, -4 }, { 34314, 10, -4 }, { 60526, 10, -4 }, { -4619, 10, -4 }, { -14832, 10, -4 }, { -38455, 10, -4 }, { 49113, 10, -4 }, { 62219, 10, -4 }, { -54655, 10, -4 }, { 59379, 10, -4 }, { 56137, 10, -4 }, { -62755, 10, -4 }, { 46208, 10, -4 }, { 51726, 10, -4 }, { 5854, 10, -3 }, { -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, 17, 19, 19, 20, 21, 22, 23, 24, 26, 28 }, aid2 { 9, 13, 10, 14, 14, 17, 20, 22, 21, 23, 24, 26, 25, 28, 25, 29, 29 } } } } } }, 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 { 614, 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 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 "2021.05.07" }, value binary '00000371E07BB8000400000000000000000000000001600000003060 0000000000000001D000001E0218000000080EE1962633F692C80400AA0127727400820C0727B7 001CD801AF7EC88E662AC5F3BB9738A8F4D413D8E8479040000000200000020010000040000004 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-ethoxyanilin o)-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-ethoxyanilino )-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-ethoxy anilino)-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-ethoxyanilino )-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-ethoxyp henyl)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-phene tidino)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/C20H21ClN6O4/c1-3-31-16-7-5-4-6-13(16)23-17(28)11 -27-19(22)18(25-26-27)20(29)24-14-10-12(21)8-9-15(14)30-2/h4-10H,3,11,22H2,1-2 H3,(H,23,28)(H,24,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UJRHRXIRFYPACT-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.1312809" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21ClN6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.9" }, { 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=CC=C1NC(=O)CN2C(=C(N=N2)C(=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 "2021.05.07" }, value sval "CCOC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=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 "2021.05.07" }, 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 "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 } } }