PC-Compounds ::= { { id { id cid 49789756 }, 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, o, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 13, 20, 23, 16, 6, 11, 22, 14, 16, 31, 21, 8, 9, 12, 11, 13, 10, 16, 17, 19, 18, 24, 25, 15, 26, 27, 20, 28, 29, 18, 30, 32, 21, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, double, single, single, single, single, 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, 40, 41, 42 }, conformers { { x { { 64103, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 76726, 10, -4 }, { 3732, 10, -3 }, { 76743, 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 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 61346, 10, -4 }, { 2866, 10, -3 }, { 67238, 10, -4 }, { 84806, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 76139, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 55146, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 65332, 10, -4 }, { 81153, 10, -4 }, { 89815, 10, -4 }, { 88459, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 } }, y { { 7586, 10, -4 }, { -39366, 10, -4 }, { -9366, 10, -4 }, { 3626, 10, -3 }, { -9366, 10, -4 }, { 4626, 10, -3 }, { 20634, 10, -4 }, { 23681, 10, -4 }, { 10634, 10, -4 }, { 5634, 10, -4 }, { 33186, 10, -4 }, { 25634, 10, -4 }, { 15634, 10, -4 }, { -19366, 10, -4 }, { -24366, 10, -4 }, { -4366, 10, -4 }, { 10634, 10, -4 }, { 20634, 10, -4 }, { 41286, 10, -4 }, { -34366, 10, -4 }, { 49366, 10, -4 }, { 30368, 10, -4 }, { -49366, 10, -4 }, { 31834, 10, -4 }, { 15634, 10, -4 }, { -25192, 10, -4 }, { -1829, 10, -3 }, { -1854, 10, -3 }, { -25443, 10, -4 }, { 7534, 10, -4 }, { -6266, 10, -4 }, { 23734, 10, -4 }, { 41297, 10, -4 }, { -40193, 10, -4 }, { -3329, 10, -3 }, { 55266, 10, -4 }, { 25358, 10, -4 }, { 26715, 10, -4 }, { 35378, 10, -4 }, { -49366, 10, -4 }, { -55566, 10, -4 }, { -49366, 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, 12, 17, 19 }, aid2 { 9, 13, 6, 11, 21, 8, 9, 12, 13, 10, 17, 19, 18, 18, 21 } } } } } }, 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 { 407, 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 6 }, { 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 0000000000004801FC00001E00180000000C0CE19E063E86D2C80440AA03BD77D400920C0025A2 0018D8A13C6CD80C26BECCF5DB86BD68E6FE11C8E987BCD9F08E80000200000800000000040000 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-(3-methoxypropyl)-3-(2-methylpyrazol-3-yl)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 "N-(3-methoxypropyl)-3-(2-methyl-3-pyrazolyl)-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 "N-(3-methoxypropyl)-3-(2-methylpyrazol-3-yl)-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 "N-(3-methoxypropyl)-3-(2-methylpyrazol-3-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-(3-methoxypropyl)-3-(2-methylpyrazol-3-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-(3-methoxypropyl)-3-(2-methylpyrazol-3-yl)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/C17H19N3O3/c1-20-15(7-9-19-20)14-11-23-16-12(14)5 -3-6-13(16)17(21)18-8-4-10-22-2/h3,5-7,9,11H,4,8,10H2,1-2H3,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CERHIMINEFOXDO-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 { 18, 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 "313.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "313.35" }, { 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)NCCCOC" }, { 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)NCCCOC" }, { 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 "313.14264148" } }, count { heavy-atom 23, 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 } } }