PC-Compounds ::= { { id { id cid 4893324 }, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 25, 26, 27, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 30, 21, 31, 24, 32, 5, 11, 15, 12, 11, 16, 16, 42, 43, 28, 10, 11, 12, 13, 14, 17, 18, 19, 16, 28, 22, 23, 33, 34, 35, 21, 36, 20, 37, 24, 24, 26, 38, 27, 39, 26, 27, 29, 40, 41, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, triple, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 76995, 10, -4 }, { 60531, 10, -4 }, { 45981, 10, -4 }, { 73423, 10, -4 }, { 80102, 10, -4 }, { 63638, 10, -4 }, { 2866, 10, -3 }, { 7653, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 73103, 10, -4 }, { 69136, 10, -4 }, { 61317, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 81136, 10, -4 }, { 54465, 10, -4 }, { 86168, 10, -4 }, { 59497, 10, -4 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 70636, 10, -4 }, { 78456, 10, -4 }, { 82423, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 } }, y { { 35534, 10, -4 }, { 35534, 10, -4 }, { 45534, 10, -4 }, { -12513, 10, -4 }, { -4466, 10, -4 }, { -14466, 10, -4 }, { -14466, 10, -4 }, { 10534, 10, -4 }, { 534, 10, -4 }, { 5534, 10, -4 }, { -9466, 10, -4 }, { 3581, 10, -4 }, { 15534, 10, -4 }, { 534, 10, -4 }, { -22018, 10, -4 }, { -9466, 10, -4 }, { 13087, 10, -4 }, { 20534, 10, -4 }, { 20534, 10, -4 }, { 30534, 10, -4 }, { 30534, 10, -4 }, { -24081, 10, -4 }, { -29462, 10, -4 }, { 35534, 10, -4 }, { -41029, 10, -4 }, { -33586, 10, -4 }, { -38967, 10, -4 }, { 5534, 10, -4 }, { -50534, 10, -4 }, { 45534, 10, -4 }, { 30534, 10, -4 }, { 50534, 10, -4 }, { 1116, 10, -3 }, { 1898, 10, -3 }, { 15013, 10, -4 }, { 17434, 10, -4 }, { 17434, 10, -4 }, { -19466, 10, -4 }, { -28183, 10, -4 }, { -34864, 10, -4 }, { -43581, 10, -4 }, { -20666, 10, -4 }, { -11366, 10, -4 }, { -5246, 10, -3 }, { -56427, 10, -4 }, { -48608, 10, -4 }, { 45534, 10, -4 }, { 51734, 10, -4 }, { 45534, 10, -4 }, { 35903, 10, -4 }, { 27434, 10, -4 }, { 25165, 10, -4 }, { 55903, 10, -4 }, { 53634, 10, -4 }, { 45165, 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, aromatic }, aid1 { 4, 4, 5, 6, 6, 9, 9, 9, 10, 13, 13, 14, 15, 15, 18, 19, 20, 21, 22, 23, 25, 25 }, aid2 { 5, 11, 12, 11, 16, 10, 11, 12, 14, 18, 19, 16, 22, 23, 21, 20, 24, 24, 26, 27, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 664, 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 "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB0000000000000000000000000000001600000003C60 8000000000005801FC00001E00180000000C0C819F0233F6DE481400B20726626400B28C2B2122 A01D982036EC988DAF62C4F9DB84B42A6DC817CAE82F90E0FC0EA8000108000040005000021000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-amino-3-methyl-1-(p-tolyl)-4-(3,4,5-trimethoxyphenyl)pyr azolo[3,4-b]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-amino-3-methyl-1-(4-methylphenyl)-4-(3,4,5-trimethoxyphe nyl)-5-pyrazolo[3,4-b]pyridinecarbonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-amino-3-methyl-1-(4-methylphenyl)-4-(3,4,5-trimethoxyphe nyl)pyrazolo[3,4-b]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-amino-3-methyl-1-(4-methylphenyl)-4-(3,4,5-trimethoxyphe nyl)pyrazolo[3,4-b]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-azanyl-3-methyl-1-(4-methylphenyl)-4-(3,4,5-trimethoxyph enyl)pyrazolo[3,4-b]pyridine-5-carbonitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "6-amino-3-methyl-1-(p-tolyl)-4-(3,4,5-trimethoxyphenyl)pyr azolo[3,4-b]pyridine-5-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H23N5O3/c1-13-6-8-16(9-7-13)29-24-20(14(2)28-2 9)21(17(12-25)23(26)27-24)15-10-18(30-3)22(32-5)19(11-15)31-4/h6-11H,1-5H3,(H2 ,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XGJPVJOMGOKRRF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.18008961" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H23N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C3=C(C(=N2)C)C(=C(C(=N3)N)C#N)C4=CC(=C(C(= C4)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)N2C3=C(C(=N2)C)C(=C(C(=N3)N)C#N)C4=CC(=C(C(= C4)OC)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 108, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "429.18008961" } }, count { heavy-atom 32, 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 } } }