PC-Compounds ::= { { id { id cid 662669 }, 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, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24 }, aid2 { 19, 3, 8, 12, 9, 8, 13, 9, 19, 28, 22, 24, 8, 9, 10, 11, 25, 13, 14, 15, 26, 27, 16, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35, 20, 21, 22, 23, 36, 37, 24, 38, 39 }, order { double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 39 }, conformers { { x { { 84353, 10, -4 }, { 64783, 10, -4 }, { 70619, 10, -4 }, { 4666, 10, -3 }, { 67889, 10, -4 }, { 77209, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 64783, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 67889, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 77674, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 77674, 10, -4 }, { 80781, 10, -4 }, { 90566, 10, -4 }, { 74103, 10, -4 }, { 93673, 10, -4 }, { 86994, 10, -4 }, { 4666, 10, -3 }, { 61751, 10, -4 }, { 67684, 10, -4 }, { 63749, 10, -4 }, { 29132, 10, -4 }, { 76396, 10, -4 }, { 83741, 10, -4 }, { 78953, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 94707, 10, -4 }, { 68036, 10, -4 }, { 9974, 10, -3 }, { 8892, 10, -3 } }, y { { -2086, 10, -4 }, { -22305, 10, -4 }, { -14258, 10, -4 }, { -24258, 10, -4 }, { 3295, 10, -4 }, { 3181, 10, -3 }, { -9258, 10, -4 }, { -19258, 10, -4 }, { -621, 10, -3 }, { -4258, 10, -4 }, { -9258, 10, -4 }, { -3181, 10, -3 }, { -19258, 10, -4 }, { -3911, 10, -4 }, { -33872, 10, -4 }, { -24604, 10, -4 }, { -905, 10, -3 }, { -19466, 10, -4 }, { 5357, 10, -4 }, { 14862, 10, -4 }, { 16924, 10, -4 }, { 22305, 10, -4 }, { 2643, 10, -3 }, { 33872, 10, -4 }, { 1942, 10, -4 }, { -32684, 10, -4 }, { -38007, 10, -4 }, { 7909, 10, -4 }, { 2288, 10, -4 }, { -39939, 10, -4 }, { -35151, 10, -4 }, { -27806, 10, -4 }, { -30804, 10, -4 }, { -5929, 10, -4 }, { -22587, 10, -4 }, { 1231, 10, -3 }, { 21027, 10, -4 }, { 27708, 10, -4 }, { 39766, 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 { 2, 2, 3, 4, 4, 6, 6, 7, 7, 7, 10, 11, 11, 13, 14, 16, 17, 20, 20, 21, 23 }, aid2 { 3, 8, 9, 8, 13, 22, 24, 8, 9, 10, 11, 13, 14, 16, 17, 18, 18, 21, 22, 23, 24 } } } } } }, 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 { 459, 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 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 '00000371C07BA0000000000000000000000000000001600000003C58 80000000000058B1FE00001E00180000000C08C19F043FF0FEC81000AA033777740092842B3582 A01DD8213864D88828FAC0DDD184A588788D02C8C9E71881C00E00000000000200000000000000 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-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxam ide" }, { 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-ethyl-3-pyrazolo[3,4-b]quinolinyl)-3-pyridinecarboxam ide" }, { 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-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-c arboxamide" }, { 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-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxam ide" }, { 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-ethylpyrazolo[3,4-b]quinolin-3-yl)pyridine-3-carboxam ide" }, { 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-ethylpyrazolo[3,4-b]quinolin-3-yl)nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H15N5O/c1-2-23-17-14(10-12-6-3-4-8-15(12)20-17 )16(22-23)21-18(24)13-7-5-9-19-11-13/h3-11H,2H2,1H3,(H,21,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FEBSQNKZKLHFOC-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 { 23, 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 "317.12766012" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=NC3=CC=CC=C3C=C2C(=N1)NC(=O)C4=CN=CC=C4" }, { 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 { 727, 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 "317.12766012" } }, 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 } } }