PC-Compounds ::= { { id { id cid 46944213 }, 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 { o, o, n, n, n, c, c, 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, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 9, 25, 19, 5, 12, 27, 16, 19, 40, 26, 7, 9, 15, 12, 13, 11, 17, 18, 28, 10, 14, 19, 20, 21, 24, 14, 29, 30, 25, 31, 22, 23, 32, 33, 34, 35, 36, 37, 22, 38, 23, 39, 41, 42, 26, 43, 44, 45, 46, 47, 48 }, order { single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 55723, 10, -4 }, { 46261, 10, -4 }, { 29511, 10, -4 }, { 2894, 10, -3 }, { 32601, 10, -4 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 2894, 10, -3 }, { 55723, 10, -4 }, { 2894, 10, -3 }, { 2028, 10, -3 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 37601, 10, -4 }, { 2028, 10, -3 }, { 37601, 10, -4 }, { 2028, 10, -3 }, { 45691, 10, -4 }, { 61559, 10, -4 }, { 42601, 10, -4 }, { 2, 10, 0 }, { 3431, 10, -3 }, { 23571, 10, -4 }, { 23571, 10, -4 }, { 57649, 10, -4 }, { 1718, 10, -3 }, { 14911, 10, -4 }, { 2338, 10, -3 }, { 34501, 10, -4 }, { 4297, 10, -3 }, { 40701, 10, -4 }, { 4297, 10, -3 }, { 14911, 10, -4 }, { 23571, 10, -4 }, { 4297, 10, -3 }, { 14911, 10, -4 }, { 51588, 10, -4 }, { 67759, 10, -4 }, { 46245, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 } }, y { { 9258, 10, -4 }, { -7694, 10, -4 }, { 43184, 10, -4 }, { -7694, 10, -4 }, { 52694, 10, -4 }, { 22306, 10, -4 }, { 27306, 10, -4 }, { -47694, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { -37694, 10, -4 }, { 37306, 10, -4 }, { 22306, 10, -4 }, { 12306, 10, -4 }, { 25353, 10, -4 }, { -17694, 10, -4 }, { -52694, 10, -4 }, { -52694, 10, -4 }, { -2694, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -22694, 10, -4 }, { -22694, 10, -4 }, { 43184, 10, -4 }, { 17306, 10, -4 }, { 52694, 10, -4 }, { 40094, 10, -4 }, { -44594, 10, -4 }, { 25406, 10, -4 }, { 9206, 10, -4 }, { 31246, 10, -4 }, { -47325, 10, -4 }, { -55794, 10, -4 }, { -58064, 10, -4 }, { -58064, 10, -4 }, { -55794, 10, -4 }, { -47325, 10, -4 }, { -35794, 10, -4 }, { -35794, 10, -4 }, { -4594, 10, -4 }, { -19594, 10, -4 }, { -19594, 10, -4 }, { 41268, 10, -4 }, { 17306, 10, -4 }, { 5771, 10, -3 }, { 4599, 10, -3 }, { 38178, 10, -4 }, { 34197, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 5, 6, 6, 6, 7, 9, 10, 11, 11, 12, 13, 15, 16, 16, 20, 21, 24 }, aid2 { 9, 25, 5, 12, 26, 7, 9, 15, 13, 10, 14, 20, 21, 24, 14, 25, 22, 23, 22, 23, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 518, 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 3 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B30000000000000000000000000000001624000003060 0000000000004801FC00001E00180000000D0CE19E063EC6D2C80440AA03BD77D400920C0025A2 0018D8213E6CD80C26BECCF5DB86BD68E6FC11C8E987BCD9F39EC8000300001800009000060000 300000000000000000'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 "N-(4-isopropylphenyl)-4-(2-methylpyrazol-3-yl)benzofuran-7 -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 "4-(2-methyl-3-pyrazolyl)-N-(4-propan-2-ylphenyl)-7-benzofu rancarboxamide" }, { 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 "4-(2-methylpyrazol-3-yl)-N-(4-propan-2-ylphenyl)-1- benzofuran-7-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 "4-(2-methylpyrazol-3-yl)-N-(4-propan-2-ylphenyl)-1-benzofu ran-7-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 "4-(2-methylpyrazol-3-yl)-N-(4-propan-2-ylphenyl)-1-benzofu ran-7-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 "4-(2-methylpyrazol-3-yl)-N-p-cumenyl-benzofuran-7-carboxam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H21N3O2/c1-14(2)15-4-6-16(7-5-15)24-22(26)19-9 -8-17(18-11-13-27-21(18)19)20-10-12-23-25(20)3/h4-14H,1-3H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WRFZNQKAASNPNK-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 { 43, 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 "359.16337692" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)NC(=O)C2=C3C(=C(C=C2)C4=CC=NN4C)C=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C1=CC=C(C=C1)NC(=O)C2=C3C(=C(C=C2)C4=CC=NN4C)C=CO3" }, { 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 { 601, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.16337692" } }, count { heavy-atom 27, 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 } } }