PC-Compounds ::= { { id { id cid 20923744 }, 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 }, element { cl, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 26, 21, 29, 14, 16, 8, 11, 12, 14, 15, 32, 16, 17, 33, 9, 13, 12, 39, 40, 14, 30, 31, 13, 16, 19, 20, 21, 24, 22, 23, 27, 22, 34, 23, 35, 25, 36, 37, 26, 38, 28, 41, 28, 42, 43, 44, 45, 46, 47, 48 }, order { 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, double, single, single, single, single, double, single, 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 }, conformers { { x { { 63301, 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 }, { 55127, 10, -4 }, { 6914, 10, -3 }, { 53317, 10, -4 }, { 3732, 10, -3 }, { 65072, 10, -4 }, { 49249, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 5106, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 73495, 10, -4 }, { 40611, 10, -4 }, { 75306, 10, -4 }, { 49672, 10, -4 }, { 68717, 10, -4 }, { 43083, 10, -4 }, { 6001, 10, -3 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 31951, 10, -4 }, { 56724, 10, -4 }, { 48538, 10, -4 }, { 45396, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -61123, 10, -4 }, { -41123, 10, -4 }, { 17536, 10, -4 }, { -31123, 10, -4 }, { -735, 10, -4 }, { 24581, 10, -4 }, { -31123, 10, -4 }, { -735, 10, -4 }, { -10245, 10, -4 }, { -13335, 10, -4 }, { 7356, 10, -4 }, { -10245, 10, -4 }, { -16123, 10, -4 }, { 16491, 10, -4 }, { 33717, 10, -4 }, { -26123, 10, -4 }, { -41123, 10, -4 }, { 51988, 10, -4 }, { 41807, 10, -4 }, { 34762, 10, -4 }, { -46123, 10, -4 }, { 50942, 10, -4 }, { 43897, 10, -4 }, { -46123, 10, -4 }, { -56123, 10, -4 }, { -56123, 10, -4 }, { 61123, 10, -4 }, { -61123, 10, -4 }, { -46123, 10, -4 }, { 2896, 10, -4 }, { 10823, 10, -4 }, { 23933, 10, -4 }, { -28023, 10, -4 }, { 41159, 10, -4 }, { 29746, 10, -4 }, { 55958, 10, -4 }, { 44546, 10, -4 }, { -43023, 10, -4 }, { -9187, 10, -4 }, { -194, 10, -2 }, { -59223, 10, -4 }, { 63645, 10, -4 }, { 66787, 10, -4 }, { 58601, 10, -4 }, { -67323, 10, -4 }, { -40754, 10, -4 }, { -49223, 10, -4 }, { -51492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 9, 12, 15, 15, 17, 17, 18, 18, 19, 20, 21, 24, 25, 26 }, aid2 { 8, 12, 9, 13, 13, 19, 20, 21, 24, 22, 23, 22, 23, 25, 26, 28, 28 } } } } } }, 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 { 574, 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 6 }, { 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 6 }, { 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 '00000371E07BB0000400000000000000000000000001600000003060 0000000000000001D000001E02180000000C0EC19E2633F692C80400AA0327727400820C0727B7 001CD801AF7EC88E662AC5F3BB9530A874D413D8E84790C0000E08200000020010001040000004 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-N-(5-chloro-2-methoxy-phenyl)-1-[2-(4-methylanilin 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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-methylanilino )-2-oxoethyl]-4-triazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-methyl 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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-methylanilino )-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 "2021.10.14" }, value sval "5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(4-methylp 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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(p-tolui dino)ethyl]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/C19H19ClN6O3/c1-11-3-6-13(7-4-11)22-16(27)10-26-1 8(21)17(24-25-26)19(28)23-14-9-12(20)5-8-15(14)29-2/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 "2021.10.14" }, value sval "UOFWIGDHYABKTC-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.1207162" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H19ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=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 "2021.10.14" }, value sval "CC1=CC=C(C=C1)NC(=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 "2021.10.14" }, value fval { 124, 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 "414.1207162" } }, count { heavy-atom 29, 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 } } }