PC-Compounds ::= { { id { id cid 20853676 }, 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, 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, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 27, 22, 29, 21, 31, 15, 17, 9, 12, 13, 15, 16, 34, 17, 18, 35, 10, 14, 13, 38, 39, 15, 32, 33, 14, 17, 19, 20, 21, 25, 23, 36, 24, 37, 26, 23, 24, 40, 41, 27, 42, 28, 43, 28, 44, 30, 45, 46, 47, 48, 49, 50, 51, 52 }, 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, 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, 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 }, { 5106, 10, -3 }, { 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 }, { 53317, 10, -4 }, { 3732, 10, -3 }, { 55127, 10, -4 }, { 65072, 10, -4 }, { 49249, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 56938, 10, -4 }, { 5287, 10, -3 }, { 2, 10, 0 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 73495, 10, -4 }, { 40611, 10, -4 }, { 75306, 10, -4 }, { 49672, 10, -4 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 68717, 10, -4 }, { 43083, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 61245, 10, -4 }, { 62078, 10, -4 }, { 58534, 10, -4 }, { 50349, 10, -4 }, { 47206, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -69736, 10, -4 }, { 5251, 10, -3 }, { -49736, 10, -4 }, { 8924, 10, -4 }, { -39736, 10, -4 }, { -9347, 10, -4 }, { 15968, 10, -4 }, { -39736, 10, -4 }, { -9347, 10, -4 }, { -18858, 10, -4 }, { -21948, 10, -4 }, { -1257, 10, -4 }, { -18858, 10, -4 }, { -24736, 10, -4 }, { 7878, 10, -4 }, { 25104, 10, -4 }, { -34736, 10, -4 }, { -49736, 10, -4 }, { 33194, 10, -4 }, { 26149, 10, -4 }, { -54736, 10, -4 }, { 43375, 10, -4 }, { 4233, 10, -3 }, { 35285, 10, -4 }, { -54736, 10, -4 }, { -64736, 10, -4 }, { -64736, 10, -4 }, { -69736, 10, -4 }, { 606, 10, -2 }, { 69736, 10, -4 }, { -54736, 10, -4 }, { -5717, 10, -4 }, { 221, 10, -3 }, { 1532, 10, -3 }, { -36636, 10, -4 }, { 32546, 10, -4 }, { 21133, 10, -4 }, { -178, 10, -2 }, { -28013, 10, -4 }, { 47345, 10, -4 }, { 35933, 10, -4 }, { -51636, 10, -4 }, { -67836, 10, -4 }, { -75936, 10, -4 }, { 5614, 10, -3 }, { 64067, 10, -4 }, { 72258, 10, -4 }, { 754, 10, -2 }, { 67214, 10, -4 }, { -49366, 10, -4 }, { -57836, 10, -4 }, { -60105, 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, 22, 25, 26, 27 }, aid2 { 9, 13, 10, 14, 14, 19, 20, 21, 25, 23, 24, 26, 23, 24, 27, 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 { 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 0000000000000001D000001E0218000000080EE1962633F692C80400AA0127727400820C0727B7 001CD801AF7EC88E662AC5F3BB9738A8F4D413D8E847B0400000006000000200100000C0000004 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-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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxyphenyl)-1-[2-(4-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 "2021.10.14" }, value sval "5-azanyl-N-(5-chloranyl-2-methoxy-phenyl)-1-[2-[(4-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 "2021.10.14" }, value sval "5-amino-N-(5-chloro-2-methoxy-phenyl)-1-[2-keto-2-(p-phene tidino)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/C20H21ClN6O4/c1-3-31-14-7-5-13(6-8-14)23-17(28)11 -27-19(22)18(25-26-27)20(29)24-15-10-12(21)4-9-16(15)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 "2021.10.14" }, value sval "KPNMPSSOCNAMBK-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 "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 "CCOC1=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 "CCOC1=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 { 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 } } }