PC-Compounds ::= { { id { id cid 5522 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 17, 21, 17, 7, 10, 25, 6, 9, 16, 9, 13, 14, 8, 11, 9, 14, 12, 23, 24, 13, 17, 15, 26, 27, 18, 28, 19, 29, 30, 20, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 22, 42, 43, 44, 45, 46 }, order { single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, 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, 43, 44, 45, 46 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 8726, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 81424, 10, -4 }, { 45981, 10, -4 }, { 8453, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 94315, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 68671, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 8335, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 78392, 10, -4 }, { 84325, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 93037, 10, -4 }, { 100382, 10, -4 }, { 95594, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -10193, 10, -4 }, { 4807, 10, -4 }, { 4807, 10, -4 }, { -2324, 10, -3 }, { -25193, 10, -4 }, { -15193, 10, -4 }, { -5193, 10, -4 }, { -10193, 10, -4 }, { -20193, 10, -4 }, { 9807, 10, -4 }, { -10193, 10, -4 }, { 19807, 10, -4 }, { -20193, 10, -4 }, { -7145, 10, -4 }, { 24807, 10, -4 }, { -32745, 10, -4 }, { -5193, 10, -4 }, { -25193, 10, -4 }, { 34807, 10, -4 }, { -34807, 10, -4 }, { -5193, 10, -4 }, { -10193, 10, -4 }, { 10884, 10, -4 }, { 3981, 10, -4 }, { 7907, 10, -4 }, { 18731, 10, -4 }, { 25633, 10, -4 }, { -1252, 10, -4 }, { 25884, 10, -4 }, { 18981, 10, -4 }, { -33619, 10, -4 }, { -38942, 10, -4 }, { -19823, 10, -4 }, { -28293, 10, -4 }, { -30562, 10, -4 }, { 34807, 10, -4 }, { 41007, 10, -4 }, { 34807, 10, -4 }, { -40874, 10, -4 }, { -36086, 10, -4 }, { -28741, 10, -4 }, { -443, 10, -4 }, { -443, 10, -4 }, { -4823, 10, -4 }, { -13293, 10, -4 }, { -15562, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 7, 7, 8, 8, 11 }, aid2 { 6, 9, 9, 13, 14, 8, 11, 9, 14, 13 } } } } } }, 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 { 366, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 8 }, { 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 '00000371E07BB0000000000000000000000000000001600000002C00 0000000000005801F800001E00180000000C08E19F062FF8DEC81400AA0316F76C0092842B2580 A015D8A1384CD8882EFAC0FCD986B5886ED803C8E9679811020E00000000000000000000000000 000000000000000000'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 "ethyl 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylate" }, { 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 "4-(butylamino)-1-ethyl-6-methyl-5-pyrazolo[3,4-b]pyridinec arboxylic acid ethyl ester" }, { 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 "ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate" }, { 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 "ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate" }, { 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 "ethyl 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylate" }, { 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 "4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5- carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)1 9-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PCTRYMLLRKWXGF-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 { 35, 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 "304.18992602" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H24N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "304.39" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC" }, { 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 { 69, 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 "304.18992602" } }, 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 } } }