PC-Compounds ::= { { id { id cid 4525432 }, 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, 56 }, element { s, o, o, n, 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, 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, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 13, 20, 19, 32, 26, 11, 12, 13, 13, 14, 11, 35, 36, 8, 14, 15, 23, 26, 48, 11, 14, 15, 16, 17, 18, 19, 33, 21, 34, 37, 38, 39, 24, 26, 40, 41, 24, 42, 25, 27, 28, 29, 30, 43, 31, 44, 45, 29, 46, 30, 47, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, 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, 56 }, conformers { { x { { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 98744, 10, -4 }, { 10458, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 98744, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 101851, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 85991, 10, -4 }, { 75252, 10, -4 }, { 107744, 10, -4 }, { 103777, 10, -4 }, { 95958, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 } }, y { { 25, 10, -2 }, { 475, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 4453, 10, -4 }, { 125, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 20547, 10, -4 }, { 325, 10, -2 }, { 175, 10, -2 }, { 30053, 10, -4 }, { 375, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -425, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -525, 10, -2 }, { 525, 10, -2 }, { 356, 10, -2 }, { 113, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 28126, 10, -4 }, { 35946, 10, -4 }, { 31979, 10, -4 }, { -13326, 10, -4 }, { -6423, 10, -4 }, { 194, 10, -2 }, { 356, 10, -2 }, { -36674, 10, -4 }, { -43577, 10, -4 }, { -244, 10, -2 }, { -487, 10, -2 }, { -256, 10, -2 }, { -163, 10, -2 }, { -406, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 }, { 57869, 10, -4 }, { 556, 10, -2 }, { 47131, 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 { 4, 4, 5, 5, 7, 7, 8, 10, 10, 12, 12, 16, 17, 19, 21, 22, 22, 23, 23, 27, 28 }, aid2 { 11, 13, 13, 14, 8, 14, 15, 11, 15, 16, 17, 19, 21, 24, 24, 27, 28, 29, 30, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 619, 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 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 7 }, { 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 '00000371E07BB0004000000000000000000000000001600000003C60 8000000000005801D000001E04180000000C0C85DF02B3F6DFCC1408AA032772740092DC2B6122 B01D9820366C988C2E62C4F9DB84B4286EDC1BC8E82790D0830E08000002000000001000000400 000000000000000000'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 "2-[4-amino-5-(3-methoxyphenyl)-3-methyl-pyrazolo[3,4-d]pyr imidin-6-yl]sulfanyl-N-(4-ethylphenyl)acetamide" }, { 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 "2-[[4-amino-5-(3-methoxyphenyl)-3-methyl-6-pyrazolo[3,4-d] pyrimidinyl]thio]-N-(4-ethylphenyl)acetamide" }, { 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 "2-[4-amino-5-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyri midin-6-yl]sulfanyl-N-(4-ethylphenyl)acetamide" }, { 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 "2-[4-amino-5-(3-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyri midin-6-yl]sulfanyl-N-(4-ethylphenyl)acetamide" }, { 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 "2-[4-azanyl-5-(3-methoxyphenyl)-3-methyl-pyrazolo[3,4-d]py rimidin-6-yl]sulfanyl-N-(4-ethylphenyl)ethanamide" }, { 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 "2-[[4-amino-5-(3-methoxyphenyl)-3-methyl-pyrazolo[3,4-d]py rimidin-6-yl]thio]-N-(4-ethylphenyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H24N6O2S/c1-4-15-8-10-16(11-9-15)25-19(30)13-3 2-23-26-22-20(14(2)27-28-22)21(24)29(23)17-6-5-7-18(12-17)31-3/h5-12H,4,13,24H 2,1-3H3,(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FUIFEEFOQGMHNF-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 { 36, 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 "448.16814520" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H24N6O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "448.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)NC(=O)CSC2=NC3=NN=C(C3=C(N2C4=CC(=CC=C4)OC) N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=CC=C(C=C1)NC(=O)CSC2=NC3=NN=C(C3=C(N2C4=CC(=CC=C4)OC) N)C" }, { 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 { 133, 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 "448.16814520" } }, 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 } } }