PC-Compounds ::= { { id { id cid 49789464 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 28 }, aid2 { 10, 18, 16, 27, 6, 12, 20, 16, 21, 34, 19, 24, 27, 43, 9, 12, 13, 10, 15, 11, 14, 16, 17, 14, 29, 30, 18, 31, 19, 32, 33, 35, 36, 37, 38, 22, 23, 25, 39, 26, 40, 25, 26, 41, 42, 28, 44, 45, 46 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, 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 { { 64103, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 37891, 10, -4 }, { 3732, 10, -3 }, { 40981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 54071, 10, -4 }, { 69939, 10, -4 }, { 50981, 10, -4 }, { 2838, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 66029, 10, -4 }, { 59967, 10, -4 }, { 76139, 10, -4 }, { 31951, 10, -4 }, { 54625, 10, -4 }, { 26464, 10, -4 }, { 22484, 10, -4 }, { 30296, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 14258, 10, -4 }, { -2694, 10, -4 }, { -42694, 10, -4 }, { 48184, 10, -4 }, { -2694, 10, -4 }, { 57694, 10, -4 }, { -42694, 10, -4 }, { 32306, 10, -4 }, { 27306, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 42306, 10, -4 }, { 27306, 10, -4 }, { 17306, 10, -4 }, { 30353, 10, -4 }, { 2306, 10, -4 }, { 48184, 10, -4 }, { 22306, 10, -4 }, { 57694, 10, -4 }, { 45094, 10, -4 }, { -12694, 10, -4 }, { -17694, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { -47694, 10, -4 }, { -57694, 10, -4 }, { 30406, 10, -4 }, { 14206, 10, -4 }, { 36246, 10, -4 }, { 46268, 10, -4 }, { 22306, 10, -4 }, { 406, 10, -4 }, { 6271, 10, -3 }, { 5099, 10, -3 }, { 43178, 10, -4 }, { 39197, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { -30794, 10, -4 }, { -30794, 10, -4 }, { -45794, 10, -4 }, { -57694, 10, -4 }, { -63894, 10, -4 }, { -57694, 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, 8, 8, 9, 9, 10, 11, 12, 13, 15, 17, 21, 21, 22, 23, 24, 24 }, aid2 { 10, 18, 6, 12, 19, 9, 13, 10, 15, 11, 14, 17, 14, 18, 19, 22, 23, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 578, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001624000003060 0000000000004801FC00001E00180000000C0CE19E063EC6D2C80440AA03BD77D400920C0025A2 0018D8213E6CD80C26BECCF5DB86BD68E6FC11C8E987BCD9F39EC0008300001800008001060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-acetamidophenyl)-4-(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 "2021.10.14" }, value sval "N-(4-acetamidophenyl)-4-(2-methyl-3-pyrazolyl)-7-benzofura ncarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-acetamidophenyl)-4-(2-methylpyrazol-3-yl)-1-be nzofuran-7-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-acetamidophenyl)-4-(2-methylpyrazol-3-yl)-1-benzofura n-7-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-acetamidophenyl)-4-(2-methylpyrazol-3-yl)-1-benzofura n-7-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(4-acetamidophenyl)-4-(2-methylpyrazol-3-yl)benzofuran-7 -carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H18N4O3/c1-13(26)23-14-3-5-15(6-4-14)24-21(27) 18-8-7-16(17-10-12-28-20(17)18)19-9-11-22-25(19)2/h3-12H,1-2H3,(H,23,26)(H,24, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DOEUAABKHXKAAI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.13789045" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H18N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)C2=C3C(=C(C=C2)C4=CC=NN4C)C=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1=CC=C(C=C1)NC(=O)C2=C3C(=C(C=C2)C4=CC=NN4C)C=CO3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 892, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.13789045" } }, count { heavy-atom 28, 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 } } }