PC-Compounds ::= { { id { id cid 46942436 }, 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 }, 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, 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, 9, 9, 10, 11, 11, 12, 13, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 12, 15, 5, 10, 20, 15, 17, 33, 19, 7, 8, 11, 10, 12, 9, 13, 15, 16, 14, 26, 27, 14, 28, 29, 19, 30, 18, 31, 32, 21, 22, 34, 35, 36, 37, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 72764, 10, -4 }, { 63301, 10, -4 }, { 85386, 10, -4 }, { 45981, 10, -4 }, { 85403, 10, -4 }, { 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 }, { 70006, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 75898, 10, -4 }, { 93466, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 848, 10, -2 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 63806, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 40611, 10, -4 }, { 73992, 10, -4 }, { 89813, 10, -4 }, { 98476, 10, -4 }, { 97119, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 2586, 10, -4 }, { -14366, 10, -4 }, { 3126, 10, -3 }, { -14366, 10, -4 }, { 4126, 10, -3 }, { 15634, 10, -4 }, { 18681, 10, -4 }, { 5634, 10, -4 }, { 634, 10, -4 }, { 28186, 10, -4 }, { 20634, 10, -4 }, { 10634, 10, -4 }, { 5634, 10, -4 }, { 15634, 10, -4 }, { -9366, 10, -4 }, { 36286, 10, -4 }, { -24366, 10, -4 }, { -29366, 10, -4 }, { 44366, 10, -4 }, { 25368, 10, -4 }, { -24366, 10, -4 }, { -39366, 10, -4 }, { -29366, 10, -4 }, { -44366, 10, -4 }, { -39366, 10, -4 }, { 26834, 10, -4 }, { 10634, 10, -4 }, { 2534, 10, -4 }, { 18734, 10, -4 }, { 36297, 10, -4 }, { -30192, 10, -4 }, { -2329, 10, -3 }, { -11266, 10, -4 }, { 50266, 10, -4 }, { 20358, 10, -4 }, { 21715, 10, -4 }, { 30378, 10, -4 }, { -18166, 10, -4 }, { -42466, 10, -4 }, { -26266, 10, -4 }, { -50566, 10, -4 }, { -42466, 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, 8, 9, 10, 11, 13, 16, 18, 18, 21, 22, 23, 24 }, aid2 { 8, 12, 5, 10, 19, 7, 8, 11, 12, 9, 13, 16, 14, 14, 19, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 466, 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 0000000000004801FC00001E00180000000C0CE19E063E86D2C80440AA03BD77D400920C0025A2 0018D8A13C6CD80C26BECCF5DB86BD68E6EE11C8E987BCD9F08E80000200000800000000040000 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-benzyl-3-(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 "3-(2-methyl-3-pyrazolyl)-N-(phenylmethyl)-7-benzofurancarb oxamide" }, { 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-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-ca rboxamide" }, { 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-benzyl-3-(2-methylpyrazol-3-yl)-1-benzofuran-7-carboxami de" }, { 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-(2-methylpyrazol-3-yl)-N-(phenylmethyl)-1-benzofuran-7-c arboxamide" }, { 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-benzyl-3-(2-methylpyrazol-3-yl)benzofuran-7-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/C20H17N3O2/c1-23-18(10-11-22-23)17-13-25-19-15(17 )8-5-9-16(19)20(24)21-12-14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(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 "KAYBTYUVNBVFMS-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 { 31, 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 "331.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C(=CC=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=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(=CC=N1)C2=COC3=C2C=CC=C3C(=O)NCC4=CC=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 { 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 "331.132076794" } }, 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 } } }