PC-Compounds ::= { { id { id cid 46943569 }, 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, 49, 50 }, 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, c, c, c, c, 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, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 9, 17, 16, 23, 26, 6, 15, 20, 16, 19, 38, 18, 8, 9, 14, 11, 12, 10, 13, 16, 15, 18, 13, 32, 33, 17, 34, 35, 36, 37, 21, 22, 39, 40, 41, 23, 42, 24, 43, 25, 25, 44, 45, 27, 28, 29, 46, 30, 47, 31, 48, 31, 49, 50 }, order { single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 72764, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 59641, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72764, 10, -4 }, { 62731, 10, -4 }, { 54641, 10, -4 }, { 786, 10, -2 }, { 46551, 10, -4 }, { 45981, 10, -4 }, { 65519, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 7469, 10, -3 }, { 68628, 10, -4 }, { 848, 10, -2 }, { 40654, 10, -4 }, { 40611, 10, -4 }, { 70535, 10, -4 }, { 69163, 10, -4 }, { 60503, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 12713, 10, -4 }, { -4239, 10, -4 }, { -34239, 10, -4 }, { 56149, 10, -4 }, { -4239, 10, -4 }, { 56149, 10, -4 }, { 25761, 10, -4 }, { 30761, 10, -4 }, { 15761, 10, -4 }, { 10761, 10, -4 }, { 40761, 10, -4 }, { 25761, 10, -4 }, { 15761, 10, -4 }, { 28808, 10, -4 }, { 46639, 10, -4 }, { 761, 10, -4 }, { 20761, 10, -4 }, { 46639, 10, -4 }, { -14239, 10, -4 }, { 64239, 10, -4 }, { -19239, 10, -4 }, { -19239, 10, -4 }, { -29239, 10, -4 }, { -29239, 10, -4 }, { -34239, 10, -4 }, { -44239, 10, -4 }, { -49239, 10, -4 }, { -49239, 10, -4 }, { -59239, 10, -4 }, { -59239, 10, -4 }, { -64239, 10, -4 }, { 28861, 10, -4 }, { 12661, 10, -4 }, { 34701, 10, -4 }, { 44723, 10, -4 }, { 20761, 10, -4 }, { 44723, 10, -4 }, { -1139, 10, -4 }, { 60595, 10, -4 }, { 69255, 10, -4 }, { 67884, 10, -4 }, { -16139, 10, -4 }, { -16139, 10, -4 }, { -32339, 10, -4 }, { -40439, 10, -4 }, { -46139, 10, -4 }, { -46139, 10, -4 }, { -62339, 10, -4 }, { -62339, 10, -4 }, { -70439, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 6, 7, 7, 7, 8, 9, 10, 11, 11, 12, 14, 19, 19, 21, 22, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 9, 17, 6, 15, 18, 8, 9, 14, 12, 10, 13, 15, 18, 13, 17, 21, 22, 23, 24, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 611, 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 5 }, { 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 C000000000004801FC00001E00180000000C0CE19A063EC6D2C80440AA02BD77D400920C0035A2 0018D8212E6CD80C26BECCF5DB86BD68E6FC19C8E98798D9F38EC0000302001800008000060400 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 "4-(1-methylpyrazol-4-yl)-N-(3-phenoxyphenyl)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 "4-(1-methyl-4-pyrazolyl)-N-(3-phenoxyphenyl)-7-benzofuranc arboxamide" }, { 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-(1-methylpyrazol-4-yl)-N-(3-phenoxyphenyl)-1-benz ofuran-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-(1-methylpyrazol-4-yl)-N-(3-phenoxyphenyl)-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 "4-(1-methylpyrazol-4-yl)-N-(3-phenoxyphenyl)-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 "4-(1-methylpyrazol-4-yl)-N-(3-phenoxyphenyl)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/C25H19N3O3/c1-28-16-17(15-26-28)21-10-11-23(24-22 (21)12-13-30-24)25(29)27-18-6-5-9-20(14-18)31-19-7-3-2-4-8-19/h2-16H,1H3,(H,27 ,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZHXGUEICSAPTSA-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 { 46, 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 "409.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.4" }, { 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=C3C=COC3=C(C=C2)C(=O)NC4=CC(=CC=C4)OC5=CC=C C=C5" }, { 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=C3C=COC3=C(C=C2)C(=O)NC4=CC(=CC=C4)OC5=CC=C C=C5" }, { 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 { 693, 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 "409.14264148" } }, count { heavy-atom 31, 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 } } }