PC-Compounds ::= { { id { id cid 70680248 }, 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 }, 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, 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, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24 }, aid2 { 17, 23, 20, 24, 19, 6, 9, 16, 9, 13, 11, 11, 19, 28, 9, 11, 12, 12, 13, 14, 25, 15, 18, 26, 17, 27, 29, 30, 31, 18, 32, 20, 21, 22, 33, 24, 34, 35, 36, 37, 38 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2868, 10, -3 }, { 107617, 10, -4 }, { 101673, 10, -4 }, { 82103, 10, -4 }, { 63981, 10, -4 }, { 87939, 10, -4 }, { 8521, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 82103, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 8521, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 94995, 10, -4 }, { 98102, 10, -4 }, { 92238, 10, -4 }, { 9813, 10, -3 }, { 2, 10, 0 }, { 107635, 10, -4 }, { 63981, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 81069, 10, -4 }, { 79317, 10, -4 }, { 87136, 10, -4 }, { 91103, 10, -4 }, { 31963, 10, -4 }, { 86038, 10, -4 }, { 96224, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 112657, 10, -4 } }, y { { -24115, 10, -4 }, { 1832, 10, -3 }, { -1702, 10, -4 }, { -21921, 10, -4 }, { -23874, 10, -4 }, { -13874, 10, -4 }, { 3679, 10, -4 }, { -8874, 10, -4 }, { -18874, 10, -4 }, { -8874, 10, -4 }, { -5827, 10, -4 }, { -3874, 10, -4 }, { -18874, 10, -4 }, { -3527, 10, -4 }, { -2422, 10, -3 }, { -31426, 10, -4 }, { -19082, 10, -4 }, { -8666, 10, -4 }, { 5741, 10, -4 }, { 15246, 10, -4 }, { 23346, 10, -4 }, { 31426, 10, -4 }, { -19149, 10, -4 }, { 2832, 10, -3 }, { 2326, 10, -4 }, { 2672, 10, -4 }, { -3042, 10, -3 }, { 8293, 10, -4 }, { -33352, 10, -4 }, { -3732, 10, -3 }, { -295, 10, -2 }, { -5545, 10, -4 }, { 23357, 10, -4 }, { 37326, 10, -4 }, { -13768, 10, -4 }, { -1607, 10, -3 }, { -2453, 10, -3 }, { 31955, 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 { 2, 2, 4, 4, 5, 5, 6, 8, 8, 8, 10, 10, 10, 13, 14, 15, 17, 20, 21, 22 }, aid2 { 20, 24, 6, 9, 9, 13, 11, 9, 11, 12, 12, 13, 14, 15, 18, 17, 18, 21, 22, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 477, 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 5 }, { 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 3 }, { 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 00000000000058B1FE00001E00180000000C0CA19F0633F6FEC81440AA03AF72F402928C2B25A2 A01DD821FE6CD88E2EF2C4FDFF87BD28FECD1BD8E9A798D7E30E20000002000200004000000400 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-(7-methoxy-1-methyl-pyrazolo[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-(7-methoxy-1-methyl-3-pyrazolo[3,4-b]quinolinyl)-2-furan carboxamide" }, { 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-(7-methoxy-1-methylpyrazolo[3,4-b]quinolin-3-yl)f uran-2-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-(7-methoxy-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-(7-methoxy-1-methyl-pyrazolo[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-(7-methoxy-1-methyl-pyrazolo[3,4-b]quinolin-3-yl)-2-fura mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N4O3/c1-21-16-12(8-10-5-6-11(23-2)9-13(10)1 8-16)15(20-21)19-17(22)14-4-3-7-24-14/h3-9H,1-2H3,(H,19,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NMSTWHPXQFRZIP-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 { 27, 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 "322.10659032" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C3C=CC(=CC3=N2)OC)C(=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=C(C=C3C=CC(=CC3=N2)OC)C(=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 { 822, 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 "322.10659032" } }, count { heavy-atom 24, 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 } } }