PC-Compounds ::= { { id { id cid 68185279 }, 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 }, element { o, o, n, n, n, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 26, 26, 26 }, aid2 { 12, 13, 21, 26, 10, 11, 14, 7, 15, 18, 14, 15, 14, 17, 19, 23, 25, 25, 46, 47, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 16, 17, 19, 20, 21, 35, 36, 37, 22, 23, 38, 39, 24, 40, 41, 25, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 88762, 10, -4 }, { 3732, 10, -3 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 786, 10, -2 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 7587, 10, -3 }, { 72764, 10, -4 }, { 54641, 10, -4 }, { 85655, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 98547, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 69732, 10, -4 }, { 75664, 10, -4 }, { 7469, 10, -3 }, { 91793, 10, -4 }, { 85861, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 97268, 10, -4 }, { 104614, 10, -4 }, { 99825, 10, -4 }, { 49272, 10, -4 }, { 6001, 10, -3 } }, y { { -30959, 10, -4 }, { -40079, 10, -4 }, { -20959, 10, -4 }, { -19006, 10, -4 }, { -20959, 10, -4 }, { -5959, 10, -4 }, { -10959, 10, -4 }, { 24041, 10, -4 }, { 39041, 10, -4 }, { -30959, 10, -4 }, { -15959, 10, -4 }, { -35959, 10, -4 }, { -20959, 10, -4 }, { -15959, 10, -4 }, { -15959, 10, -4 }, { -5959, 10, -4 }, { -959, 10, -4 }, { -28512, 10, -4 }, { -2912, 10, -4 }, { 9041, 10, -4 }, { -30574, 10, -4 }, { 14041, 10, -4 }, { 14041, 10, -4 }, { 24041, 10, -4 }, { 29041, 10, -4 }, { -42141, 10, -4 }, { -36785, 10, -4 }, { -29882, 10, -4 }, { -11209, 10, -4 }, { -11209, 10, -4 }, { -40708, 10, -4 }, { -40708, 10, -4 }, { -15133, 10, -4 }, { -22036, 10, -4 }, { -29385, 10, -4 }, { -34708, 10, -4 }, { 2982, 10, -4 }, { -297, 10, -2 }, { -24377, 10, -4 }, { 10941, 10, -4 }, { 10941, 10, -4 }, { 27141, 10, -4 }, { -48208, 10, -4 }, { -4342, 10, -3 }, { -36074, 10, -4 }, { 42141, 10, -4 }, { 42141, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 8, 8, 15, 16, 16, 20, 20, 22, 24 }, aid2 { 7, 15, 14, 15, 14, 17, 19, 23, 25, 16, 17, 19, 22, 23, 24, 25 } } } } } }, 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 { 451, 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 8 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000002C58 B000000000005801FE00001E00180000000C08E19F063FB0DF481400A2033667640092842B3182 A01DD8203864988A28E2C0D9D187A408689802D8C8271080400E00000000000000000000000000 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 "5-[1-(2-methoxyethyl)-6-morpholino-pyrazolo[3,4-d]pyrimidi n-4-yl]pyridin-2-amine" }, { 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 "5-[1-(2-methoxyethyl)-6-(4-morpholinyl)-4-pyrazolo[3,4-d]p yrimidinyl]-2-pyridinamine" }, { 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 "5-[1-(2-methoxyethyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrim idin-4-yl]pyridin-2-amine" }, { 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 "5-[1-(2-methoxyethyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrim idin-4-yl]pyridin-2-amine" }, { 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 "5-[1-(2-methoxyethyl)-6-morpholin-4-yl-pyrazolo[3,4-d]pyri midin-4-yl]pyridin-2-amine" }, { 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 "[5-[1-(2-methoxyethyl)-6-morpholino-pyrazolo[3,4-d]pyrimid in-4-yl]-2-pyridyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H21N7O2/c1-25-7-6-24-16-13(11-20-24)15(12-2-3- 14(18)19-10-12)21-17(22-16)23-4-8-26-9-5-23/h2-3,10-11H,4-9H2,1H3,(H2,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NYMDQOXKKSAZJJ-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 { 3, 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 "355.17567294" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H21N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C2=NC(=NC(=C2C=N1)C3=CN=C(C=C3)N)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C2=NC(=NC(=C2C=N1)C3=CN=C(C=C3)N)N4CCOCC4" }, { 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 { 104, 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 "355.17567294" } }, count { heavy-atom 26, 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 } } }