PC-Compounds ::= { { id { id cid 70680252 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 19, 22, 18, 5, 8, 14, 8, 12, 9, 9, 18, 24, 8, 9, 11, 11, 12, 13, 23, 15, 16, 25, 26, 27, 28, 17, 29, 17, 30, 31, 19, 20, 21, 32, 22, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 74917, 10, -4 }, { 84353, 10, -4 }, { 64783, 10, -4 }, { 4666, 10, -3 }, { 70619, 10, -4 }, { 67889, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 64783, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 67889, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77674, 10, -4 }, { 80781, 10, -4 }, { 90297, 10, -4 }, { 90314, 10, -4 }, { 80809, 10, -4 }, { 4666, 10, -3 }, { 63749, 10, -4 }, { 29132, 10, -4 }, { 61996, 10, -4 }, { 69816, 10, -4 }, { 73783, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95307, 10, -4 }, { 95336, 10, -4 }, { 78903, 10, -4 } }, y { { 23346, 10, -4 }, { -1702, 10, -4 }, { -21921, 10, -4 }, { -23874, 10, -4 }, { -13874, 10, -4 }, { 3679, 10, -4 }, { -8874, 10, -4 }, { -18874, 10, -4 }, { -5827, 10, -4 }, { -8874, 10, -4 }, { -3874, 10, -4 }, { -18874, 10, -4 }, { -3527, 10, -4 }, { -31426, 10, -4 }, { -2422, 10, -3 }, { -8666, 10, -4 }, { -19082, 10, -4 }, { 5741, 10, -4 }, { 15246, 10, -4 }, { 1832, 10, -3 }, { 2832, 10, -3 }, { 31426, 10, -4 }, { 2326, 10, -4 }, { 8293, 10, -4 }, { 2672, 10, -4 }, { -33352, 10, -4 }, { -3732, 10, -3 }, { -295, 10, -2 }, { -3042, 10, -3 }, { -5545, 10, -4 }, { -22203, 10, -4 }, { 14667, 10, -4 }, { 31955, 10, -4 }, { 37326, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 5, 7, 7, 7, 10, 10, 10, 12, 13, 15, 16, 19, 20, 21 }, aid2 { 19, 22, 5, 8, 8, 12, 9, 8, 9, 11, 11, 12, 13, 15, 16, 17, 17, 20, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 432, 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 2 }, { 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 '00000371C07BB0000000000000000000000000000001624000003C40 00000000000058B1FE00001E00180000000C0CA19F0633F4FEC81440AA03AF72F402928C2B25A2 A01DD821FE6CD88E2EF2C4FDFF87BD28FCCD13D8E9A79897C20E00000000000200000000000000 040000000000000000'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-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-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-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-furancarboxamide" }, { 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-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-car boxamide" }, { 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-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-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-methylpyrazolo[3,4-b]quinolin-3-yl)furan-2-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-methylpyrazolo[3,4-b]quinolin-3-yl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12N4O2/c1-20-15-11(9-10-5-2-3-6-12(10)17-15)1 4(19-20)18-16(21)13-7-4-8-22-13/h2-9H,1H3,(H,18,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DHRZQNFKNRXCHC-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 { 25, 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 "292.09602564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CC=CO4" }, { 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 { 73, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.09602564" } }, 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 } } }