PC-Compounds ::= { { id { id cid 49778664 }, 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 }, element { o, o, o, n, n, n, 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, 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, 19, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 13, 16, 20, 22, 6, 17, 21, 16, 19, 31, 18, 8, 9, 12, 11, 13, 10, 14, 16, 17, 18, 15, 23, 24, 15, 25, 26, 27, 28, 20, 29, 30, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 64103, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 76743, 10, -4 }, { 3732, 10, -3 }, { 67238, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 69939, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 76726, 10, -4 }, { 61346, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 84843, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 76139, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 81735, 10, -4 }, { 55146, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 31951, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 88479, 10, -4 }, { 89866, 10, -4 }, { 81208, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 1208, 10, -4 }, { -15745, 10, -4 }, { -40745, 10, -4 }, { 39881, 10, -4 }, { -15745, 10, -4 }, { 42988, 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 }, { -45745, 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 }, { -24919, 10, -4 }, { -31822, 10, -4 }, { 40723, 10, -4 }, { 49381, 10, -4 }, { 50767, 10, -4 }, { -40376, 10, -4 }, { -48845, 10, -4 }, { -51114, 10, -4 } }, style { annotation { 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 }, aid2 { 9, 13, 6, 17, 18, 8, 9, 12, 13, 10, 14, 17, 18, 15, 15 } } } } } }, 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 { 393, 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 '00000371E07B30000000000000000000000000000001624000003000 0000000000004801FC00001E00180000000C04E19A063E86D2C80440AA02B977D400920C0035A0 0018D8A12C4CD80E26BECCF55B87BD68E6FE11D8E987BCD9F28E80000200000800000000040000 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-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-ca rboxamide" }, { 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-(2-methoxyethyl)-3-(1-methyl-4-pyrazolyl)-7-benzofuranca rboxamide" }, { 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-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)-1-benzo furan-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 "N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)-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 "N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)-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 "N-(2-methoxyethyl)-3-(1-methylpyrazol-4-yl)benzofuran-7-ca rboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H17N3O3/c1-19-9-11(8-18-19)14-10-22-15-12(14)4 -3-5-13(15)16(20)17-6-7-21-2/h3-5,8-10H,6-7H2,1-2H3,(H,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BALCGPPJBBVKJP-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 { 14, 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 "299.12699141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H17N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "299.32" }, { 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)NCCOC" }, { 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)NCCOC" }, { 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 "299.12699141" } }, count { heavy-atom 22, 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 } } }