PC-Compounds ::= { { id { id cid 46948162 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 9, 13, 17, 26, 6, 16, 21, 17, 19, 34, 18, 8, 9, 12, 11, 13, 10, 14, 17, 16, 18, 15, 28, 29, 15, 30, 31, 32, 33, 20, 23, 22, 35, 36, 37, 38, 24, 26, 25, 39, 25, 40, 41, 27, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 55443, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 68083, 10, -4 }, { 2866, 10, -3 }, { 58578, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 3732, 10, -3 }, { 61279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68066, 10, -4 }, { 3732, 10, -3 }, { 52686, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 76183, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 67479, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 73075, 10, -4 }, { 46486, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 79819, 10, -4 }, { 81205, 10, -4 }, { 72548, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 } }, y { { 6208, 10, -4 }, { -10745, 10, -4 }, { -35745, 10, -4 }, { 44881, 10, -4 }, { -10745, 10, -4 }, { 47988, 10, -4 }, { 19255, 10, -4 }, { 22302, 10, -4 }, { 9255, 10, -4 }, { 4255, 10, -4 }, { 31808, 10, -4 }, { 24255, 10, -4 }, { 14255, 10, -4 }, { 9255, 10, -4 }, { 19255, 10, -4 }, { 34881, 10, -4 }, { -5745, 10, -4 }, { 39908, 10, -4 }, { -20745, 10, -4 }, { -25745, 10, -4 }, { 50745, 10, -4 }, { -35745, 10, -4 }, { -25745, 10, -4 }, { -40745, 10, -4 }, { -35745, 10, -4 }, { -40745, 10, -4 }, { -50745, 10, -4 }, { 30455, 10, -4 }, { 14255, 10, -4 }, { 6155, 10, -4 }, { 22355, 10, -4 }, { 31228, 10, -4 }, { 39919, 10, -4 }, { -7645, 10, -4 }, { -22645, 10, -4 }, { 45723, 10, -4 }, { 54381, 10, -4 }, { 55767, 10, -4 }, { -22645, 10, -4 }, { -46945, 10, -4 }, { -38845, 10, -4 }, { -50745, 10, -4 }, { -56945, 10, -4 }, { -50745, 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, 4, 4, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 14, 19, 19, 20, 22, 23, 24 }, aid2 { 9, 13, 6, 16, 18, 8, 9, 12, 13, 10, 14, 16, 18, 15, 15, 20, 23, 22, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 569, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 0000000000004801FC00001E00180000000C0CE19A063EC6D2C80440AA02BD77D400920C0035A2 0018D8212C6CD80C26BECCF5DB86BD68E6FC11C8E987BCD9F28E80000240000800000000048000 100000000000000000'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-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-ca rboxamide" }, { 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 "N-(3-acetylphenyl)-3-(1-methyl-4-pyrazolyl)-7-benzofuranca rboxamide" }, { 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 "N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzo furan-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 "N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran-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 "N-(3-ethanoylphenyl)-3-(1-methylpyrazol-4-yl)-1-benzofuran -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 "N-(3-acetylphenyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H17N3O3/c1-13(25)14-5-3-6-16(9-14)23-21(26)18- 8-4-7-17-19(12-27-20(17)18)15-10-22-24(2)11-15/h3-12H,1-2H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RWTOHTYZZBOZHY-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 "359.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H17N3O3" }, { 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(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN(N=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC(=CC=C1)NC(=O)C2=CC=CC3=C2OC=C3C4=CN(N=C4)C" }, { 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 { 771, 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 "359.12699141" } }, 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 } } }