PC-Compounds ::= { { id { id cid 4487 }, 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 }, element { o, o, n, n, n, n, 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, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 9, 15, 4, 7, 11, 9, 10, 8, 15, 30, 21, 23, 8, 12, 9, 13, 14, 24, 25, 26, 27, 28, 29, 16, 31, 17, 32, 19, 18, 33, 18, 34, 35, 20, 21, 22, 36, 37, 23, 38, 39 }, order { double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 55202, 10, -4 }, { 34466, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 48479, 10, -4 }, { 66112, 10, -4 }, { 32601, 10, -4 }, { 42601, 10, -4 }, { 45691, 10, -4 }, { 37601, 10, -4 }, { 2, 10, 0 }, { 26723, 10, -4 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 44411, 10, -4 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 50289, 10, -4 }, { 46222, 10, -4 }, { 60234, 10, -4 }, { 521, 10, -2 }, { 62045, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 31739, 10, -4 }, { 23079, 10, -4 }, { 21707, 10, -4 }, { 54645, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 37601, 10, -4 }, { 40056, 10, -4 }, { 62756, 10, -4 }, { 49578, 10, -4 }, { 65689, 10, -4 } }, y { { -11177, 10, -4 }, { 19694, 10, -4 }, { -8087, 10, -4 }, { -13965, 10, -4 }, { 9514, 10, -4 }, { 33784, 10, -4 }, { 1424, 10, -4 }, { 1424, 10, -4 }, { -8087, 10, -4 }, { -23965, 10, -4 }, { -11177, 10, -4 }, { 9514, 10, -4 }, { -28965, 10, -4 }, { -28965, 10, -4 }, { 18649, 10, -4 }, { -38965, 10, -4 }, { -38965, 10, -4 }, { -43965, 10, -4 }, { 26739, 10, -4 }, { 35875, 10, -4 }, { 25694, 10, -4 }, { 43965, 10, -4 }, { 4292, 10, -3 }, { -5281, 10, -4 }, { -13093, 10, -4 }, { -17074, 10, -4 }, { 13158, 10, -4 }, { 1453, 10, -3 }, { 5869, 10, -4 }, { 8866, 10, -4 }, { -25865, 10, -4 }, { -25865, 10, -4 }, { -42065, 10, -4 }, { -42065, 10, -4 }, { -50165, 10, -4 }, { 36523, 10, -4 }, { 2003, 10, -3 }, { 49629, 10, -4 }, { 47936, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 6, 6, 7, 8, 10, 10, 13, 14, 16, 17, 19, 19, 20, 22 }, aid2 { 4, 7, 9, 21, 23, 8, 9, 13, 14, 16, 17, 18, 18, 20, 21, 22, 23 } } } } } }, 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 { 511, 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 4 }, { 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 1 }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000000000001000000003C40 0000000000000001C000001E00180000000C08C19A043EC092C81000A802357754008284203502 201AD821B864D80860FAC0D5B1942188608400C8C9C71801000C00000000000000000000000000 000000000000000000'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 "N-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)pyridine-3-car boxamide" }, { 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 "N-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-3-pyridinecarb oxamide" }, { 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 "N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine -3-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 "N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)pyridine-3-carb oxamide" }, { 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 "N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)pyri dine-3-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 "N-(3-keto-1,5-dimethyl-2-phenyl-3-pyrazolin-4-yl)nicotinam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)1 7(23)21(20(12)2)14-8-4-3-5-9-14/h3-11H,1-2H3,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BRZANEXCSZCZCI-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 { 2, 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 "308.12732577" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H16N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3" }, { 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 { 655, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.12732577" } }, count { heavy-atom 23, 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 } } }