PC-Compounds ::= { { id { id cid 70767426 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 17, 10, 24, 27, 7, 10, 15, 6, 12, 16, 14, 8, 28, 29, 12, 14, 10, 11, 17, 13, 18, 30, 19, 31, 32, 33, 34, 20, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 23, 40, 41, 26, 26, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, 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, 45, 46 }, conformers { { x { { 46783, 10, -4 }, { 43211, 10, -4 }, { 108968, 10, -4 }, { 59674, 10, -4 }, { 88655, 10, -4 }, { 86593, 10, -4 }, { 62781, 10, -4 }, { 72566, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 79986, 10, -4 }, { 3732, 10, -3 }, { 76649, 10, -4 }, { 66353, 10, -4 }, { 97783, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 98811, 10, -4 }, { 105884, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 10794, 10, -3 }, { 115012, 10, -4 }, { 11604, 10, -3 }, { 118096, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 79327, 10, -4 }, { 73558, 10, -4 }, { 61738, 10, -4 }, { 70494, 10, -4 }, { 70968, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 93789, 10, -4 }, { 105246, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 120034, 10, -4 }, { 1217, 10, -2 }, { 115565, 10, -4 }, { 123756, 10, -4 }, { 120628, 10, -4 } }, y { { -23203, 10, -4 }, { 984, 10, -3 }, { -13753, 10, -4 }, { 4459, 10, -4 }, { 14308, 10, -4 }, { 24093, 10, -4 }, { 13965, 10, -4 }, { 16027, 10, -4 }, { -7108, 10, -4 }, { 2397, 10, -4 }, { -10155, 10, -4 }, { 9323, 10, -4 }, { -20155, 10, -4 }, { 25155, 10, -4 }, { -2984, 10, -4 }, { 10224, 10, -4 }, { -15155, 10, -4 }, { -5155, 10, -4 }, { -25155, 10, -4 }, { 278, 10, -4 }, { 16088, 10, -4 }, { -10155, 10, -4 }, { -20155, 10, -4 }, { -3806, 10, -4 }, { 12005, 10, -4 }, { 2058, 10, -4 }, { -17836, 10, -4 }, { 20161, 10, -4 }, { 14838, 10, -4 }, { 3158, 10, -4 }, { 3053, 10, -3 }, { -7124, 10, -4 }, { -7598, 10, -4 }, { 1157, 10, -4 }, { -15155, 10, -4 }, { 1045, 10, -4 }, { -31355, 10, -4 }, { -3358, 10, -4 }, { 22256, 10, -4 }, { -7055, 10, -4 }, { -23255, 10, -4 }, { 15641, 10, -4 }, { -473, 10, -4 }, { -23495, 10, -4 }, { -20367, 10, -4 }, { -12176, 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, 5, 5, 6, 8, 8, 9, 9, 11, 11, 13, 16, 16, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 13, 17, 6, 12, 14, 12, 14, 11, 17, 13, 18, 19, 20, 21, 22, 23, 24, 25, 23, 26, 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 { 517, 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 0 }, { 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 0000000000004801FC00001E00080000000C0CE19A063EC6D3080440AA02BD77D400920C2035A2 001898212E6CD80C26FECCF5DB86BD68E6EE19C8E987BFD8E38E80000002000800000000000400 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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzo furan-3-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 "N-[[1-(3-methoxyphenyl)-4-pyrazolyl]methyl]-N-methyl-3-ben zofurancarboxamide" }, { 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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-benzofuran-3-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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-ben zofuran-3-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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-ben zofuran-3-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-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-benzo furan-3-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/C21H19N3O3/c1-23(21(25)19-14-27-20-9-4-3-8-18(19) 20)12-15-11-22-24(13-15)16-6-5-7-17(10-16)26-2/h3-11,13-14H,12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RWTKRMCDXBIUCN-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 { 32, 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 "361.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(CC1=CN(N=C1)C2=CC(=CC=C2)OC)C(=O)C3=COC4=CC=CC=C43" }, { 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 { 605, 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 "361.14264148" } }, 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 } } }