PC-Compounds ::= { { id { id cid 20853684 }, 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, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 22, 26, 18, 29, 15, 17, 9, 12, 13, 16, 17, 32, 15, 19, 33, 10, 14, 13, 35, 36, 15, 30, 31, 14, 17, 18, 20, 21, 23, 24, 22, 34, 25, 37, 25, 26, 38, 27, 39, 40, 28, 28, 41, 42, 43, 44, 45 }, order { 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, single, double, single, double, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 7095, 10, -3 }, { 2866, 10, -3 }, { 51506, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 67329, 10, -4 }, { 49641, 10, -4 }, { 46551, 10, -4 }, { 72242, 10, -4 }, { 65519, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 61452, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63262, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 6914, 10, -3 }, { 53317, 10, -4 }, { 45981, 10, -4 }, { 65072, 10, -4 }, { 49249, 10, -4 }, { 55127, 10, -4 }, { 2, 10, 0 }, { 69826, 10, -4 }, { 70659, 10, -4 }, { 40611, 10, -4 }, { 73495, 10, -4 }, { 6001, 10, -3 }, { 76849, 10, -4 }, { 73531, 10, -4 }, { 31951, 10, -4 }, { 75306, 10, -4 }, { 49672, 10, -4 }, { 45981, 10, -4 }, { 43083, 10, -4 }, { 52606, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -60078, 10, -4 }, { 60078, 10, -4 }, { -40078, 10, -4 }, { 18582, 10, -4 }, { -30078, 10, -4 }, { 311, 10, -4 }, { -30078, 10, -4 }, { 25626, 10, -4 }, { 311, 10, -4 }, { -92, 10, -2 }, { -1229, 10, -3 }, { 8401, 10, -4 }, { -92, 10, -2 }, { -15078, 10, -4 }, { 17536, 10, -4 }, { -40078, 10, -4 }, { -25078, 10, -4 }, { -45078, 10, -4 }, { 34762, 10, -4 }, { -45078, 10, -4 }, { -55078, 10, -4 }, { -55078, 10, -4 }, { 42852, 10, -4 }, { 35807, 10, -4 }, { -60078, 10, -4 }, { 51988, 10, -4 }, { 44943, 10, -4 }, { 53033, 10, -4 }, { -45078, 10, -4 }, { 3941, 10, -4 }, { 11868, 10, -4 }, { -26978, 10, -4 }, { 24978, 10, -4 }, { -41978, 10, -4 }, { -8141, 10, -4 }, { -18355, 10, -4 }, { -58178, 10, -4 }, { 42204, 10, -4 }, { 30791, 10, -4 }, { -66278, 10, -4 }, { 45591, 10, -4 }, { 58697, 10, -4 }, { -39708, 10, -4 }, { -48178, 10, -4 }, { -50447, 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, 19, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 9, 13, 10, 14, 14, 18, 20, 21, 23, 24, 22, 25, 25, 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 001CD801AF7EC88E662AC5F3BB9530A874D413D8E8479040000000200000020010000040000004 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-(3-fluoroanilin 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-(3-fluoroanilino )-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-(3-fluoro 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-(3-fluoroanilino )-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-[(3-fluorop 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-(3-fluoroanilin o)-2-keto-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/c1-29-14-6-5-10(19)7-13(14)23-18(28 )16-17(21)26(25-24-16)9-15(27)22-12-4-2-3-11(20)8-12/h2-8H,9,21H2,1H3,(H,22,27 )(H,23,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QNCYZGMDOSOUNO-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=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=CC=C3)F )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=C(C=C(C=C1)Cl)NC(=O)C2=C(N(N=N2)CC(=O)NC3=CC(=CC=C3)F )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 } } }