PC-Compounds ::= { { id { id cid 20923752 }, 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 }, element { cl, f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 29, 29, 29 }, aid2 { 26, 28, 18, 29, 15, 17, 8, 12, 13, 15, 16, 32, 9, 14, 17, 19, 33, 13, 35, 36, 15, 30, 31, 14, 17, 18, 20, 21, 24, 25, 22, 34, 23, 37, 23, 38, 39, 26, 40, 27, 41, 28, 28, 42, 43, 44, 45 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 70425, 10, -4 }, { 42846, 10, -4 }, { 54641, 10, -4 }, { 50981, 10, -4 }, { 58669, 10, -4 }, { 40981, 10, -4 }, { 37891, 10, -4 }, { 3732, 10, -3 }, { 63582, 10, -4 }, { 56859, 10, -4 }, { 54071, 10, -4 }, { 45981, 10, -4 }, { 52791, 10, -4 }, { 54602, 10, -4 }, { 45981, 10, -4 }, { 6048, 10, -3 }, { 3732, 10, -3 }, { 44656, 10, -4 }, { 56412, 10, -4 }, { 40589, 10, -4 }, { 46467, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 76303, 10, -4 }, { 61166, 10, -4 }, { 61999, 10, -4 }, { 64835, 10, -4 }, { 31951, 10, -4 }, { 41012, 10, -4 }, { 68189, 10, -4 }, { 6487, 10, -3 }, { 60056, 10, -4 }, { 34423, 10, -4 }, { 43945, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 81319, 10, -4 }, { 79947, 10, -4 }, { 71287, 10, -4 } }, y { { -51555, 10, -4 }, { -61555, 10, -4 }, { 50329, 10, -4 }, { 27104, 10, -4 }, { -21555, 10, -4 }, { 8833, 10, -4 }, { 34149, 10, -4 }, { 8833, 10, -4 }, { -677, 10, -4 }, { -21555, 10, -4 }, { -3768, 10, -4 }, { 16923, 10, -4 }, { -677, 10, -4 }, { -6555, 10, -4 }, { 26059, 10, -4 }, { 43284, 10, -4 }, { -16555, 10, -4 }, { 51374, 10, -4 }, { -31555, 10, -4 }, { 4433, 10, -3 }, { 6051, 10, -3 }, { 53465, 10, -4 }, { 61555, 10, -4 }, { -36555, 10, -4 }, { -36555, 10, -4 }, { -46555, 10, -4 }, { -46555, 10, -4 }, { -51555, 10, -4 }, { 58419, 10, -4 }, { 12463, 10, -4 }, { 2039, 10, -3 }, { 33501, 10, -4 }, { -18455, 10, -4 }, { 39314, 10, -4 }, { 381, 10, -4 }, { -9832, 10, -4 }, { 65526, 10, -4 }, { 54113, 10, -4 }, { 67219, 10, -4 }, { -33455, 10, -4 }, { -33455, 10, -4 }, { -49655, 10, -4 }, { 54775, 10, -4 }, { 63435, 10, -4 }, { 62064, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 9, 13, 16, 16, 18, 19, 19, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 8, 13, 9, 14, 14, 18, 20, 21, 24, 25, 22, 23, 23, 26, 27, 28, 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 { 588, 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 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 "2021.05.07" }, value binary '00000371E07BB1000400000000000000000000000001600000003060 0000000000000001D000001F0218000000080EC1962E33F692C80400AA0127727400820C0727B7 001CD801AF7EC88E662AC5F3BB9530A874D413D8E8479040000000000000020010000000000004 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-(3-chloro-4-fluoro-phenyl)-1-[2-(2-methoxyanilin 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-(3-chloro-4-fluorophenyl)-1-[2-(2-methoxyanilino )-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-(3-chloro-4-fluorophenyl)-1-[2-(2-methoxy 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-(3-chloro-4-fluorophenyl)-1-[2-(2-methoxyanilino )-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-(3-chloranyl-4-fluoranyl-phenyl)-1-[2-[(2-metho xyphenyl)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-(3-chloro-4-fluoro-phenyl)-1-[2-keto-2-(o-anisid ino)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/C18H16ClFN6O3/c1-29-14-5-3-2-4-13(14)23-15(27)9-2 6-17(21)16(24-25-26)18(28)22-10-6-7-12(20)11(19)8-10/h2-8H,9,21H2,1H3,(H,22,28 )(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGVUNHQNFHDFGM-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 { 28, 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 "418.0956442" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H16ClFN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NC3=CC(=C(C=C3)F)Cl)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=CC=CC=C1NC(=O)CN2C(=C(N=N2)C(=O)NC3=CC(=C(C=C3)F)Cl)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 { 124, 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 "418.0956442" } }, 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 } } }