PC-Compounds ::= { { id { id cid 49790733 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 9, 13, 16, 5, 17, 21, 16, 19, 34, 18, 23, 25, 8, 9, 12, 11, 13, 10, 14, 16, 17, 18, 15, 26, 27, 15, 28, 29, 30, 31, 20, 32, 33, 22, 23, 35, 36, 37, 24, 38, 39, 25, 40, 41 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 72764, 10, -4 }, { 63301, 10, -4 }, { 85403, 10, -4 }, { 45981, 10, -4 }, { 75898, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 72764, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 85386, 10, -4 }, { 70006, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 93504, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 848, 10, -2 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 90396, 10, -4 }, { 63806, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 40611, 10, -4 }, { 97139, 10, -4 }, { 98526, 10, -4 }, { 89868, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 1208, 10, -4 }, { -15745, 10, -4 }, { 39881, 10, -4 }, { -15745, 10, -4 }, { 42988, 10, -4 }, { -45745, 10, -4 }, { 14255, 10, -4 }, { 17302, 10, -4 }, { 4255, 10, -4 }, { -745, 10, -4 }, { 26808, 10, -4 }, { 19255, 10, -4 }, { 9255, 10, -4 }, { 4255, 10, -4 }, { 14255, 10, -4 }, { -10745, 10, -4 }, { 29881, 10, -4 }, { 34908, 10, -4 }, { -25745, 10, -4 }, { -30745, 10, -4 }, { 45745, 10, -4 }, { -25745, 10, -4 }, { -40745, 10, -4 }, { -30745, 10, -4 }, { -40745, 10, -4 }, { 25455, 10, -4 }, { 9255, 10, -4 }, { 1155, 10, -4 }, { 17355, 10, -4 }, { 26228, 10, -4 }, { 34919, 10, -4 }, { -31571, 10, -4 }, { -24668, 10, -4 }, { -12645, 10, -4 }, { 40723, 10, -4 }, { 49381, 10, -4 }, { 50767, 10, -4 }, { -19545, 10, -4 }, { -43845, 10, -4 }, { -27645, 10, -4 }, { -43845, 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, 7, 7, 7, 8, 9, 10, 11, 11, 12, 14, 20, 20, 22, 24 }, aid2 { 9, 13, 5, 17, 18, 23, 25, 8, 9, 12, 13, 10, 14, 17, 18, 15, 15, 22, 23, 24, 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 { 474, 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 '00000371E07BB0000000000000000000000000000001624000003C40 0000000000004801FE00001E00180000000C04E19A063E86D2C81440AA02B977D400928C2035A2 2018D8A13C6CD80C26FECCF5DB86BD68E6EE11C8E987BCD9F28E80000200000800000000040000 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 "3-(1-methylpyrazol-4-yl)-N-(3-pyridylmethyl)benzofuran-7-c arboxamide" }, { 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 "3-(1-methyl-4-pyrazolyl)-N-(3-pyridinylmethyl)-7-benzofura ncarboxamide" }, { 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 "3-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-1-b enzofuran-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 "3-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-1-benzofur an-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 "3-(1-methylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-1-benzofur an-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 "3-(1-methylpyrazol-4-yl)-N-(3-pyridylmethyl)benzofuran-7-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H16N4O2/c1-23-11-14(10-22-23)17-12-25-18-15(17 )5-2-6-16(18)19(24)21-9-13-4-3-7-20-8-13/h2-8,10-12H,9H2,1H3,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YAOYXWRRLJTYCH-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.12732577" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C=C(C=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CN=CC=C4" }, { 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 { 73, 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 "332.12732577" } }, count { heavy-atom 25, 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 } } }