PC-Compounds ::= { { id { id cid 4878 }, 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 }, element { cl, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20 }, aid2 { 21, 3, 7, 11, 13, 11, 18, 15, 18, 15, 34, 35, 8, 9, 10, 22, 23, 24, 25, 26, 27, 28, 29, 30, 12, 13, 15, 14, 16, 17, 19, 31, 20, 32, 33, 21, 36, 21, 37 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 59209, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 49889, 10, -4 }, { 52996, 10, -4 }, { 59394, 10, -4 }, { 40384, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 59674, 10, -4 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 62781, 10, -4 }, { 46318, 10, -4 }, { 56103, 10, -4 }, { 47103, 10, -4 }, { 54922, 10, -4 }, { 58889, 10, -4 }, { 61321, 10, -4 }, { 65288, 10, -4 }, { 57468, 10, -4 }, { 38458, 10, -4 }, { 34491, 10, -4 }, { 4231, 10, -3 }, { 63815, 10, -4 }, { 37144, 10, -4 }, { 14631, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 68848, 10, -4 }, { 42177, 10, -4 } }, y { { 36563, 10, -4 }, { -17552, 10, -4 }, { -9505, 10, -4 }, { -19505, 10, -4 }, { -4505, 10, -4 }, { 10495, 10, -4 }, { -27058, 10, -4 }, { -36563, 10, -4 }, { -23951, 10, -4 }, { -30164, 10, -4 }, { -14505, 10, -4 }, { -4505, 10, -4 }, { -1458, 10, -4 }, { 8047, 10, -4 }, { 495, 10, -4 }, { 1011, 10, -3 }, { 1549, 10, -3 }, { -14505, 10, -4 }, { 19615, 10, -4 }, { 24996, 10, -4 }, { 27058, 10, -4 }, { -38489, 10, -4 }, { -42456, 10, -4 }, { -34637, 10, -4 }, { -29844, 10, -4 }, { -22025, 10, -4 }, { -18058, 10, -4 }, { -24271, 10, -4 }, { -3209, 10, -3 }, { -36058, 10, -4 }, { 5495, 10, -4 }, { 14212, 10, -4 }, { -17605, 10, -4 }, { 13595, 10, -4 }, { 13595, 10, -4 }, { 20893, 10, -4 }, { 2961, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 4, 5, 5, 11, 12, 12, 14, 14, 16, 17, 19, 20 }, aid2 { 3, 11, 13, 11, 18, 15, 18, 12, 13, 15, 16, 17, 19, 20, 21, 21 } } } } } }, 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 { 364, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 2 }, { 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 '00000371E07380000400000000000000000000000001600000003C40 0000000000005801FC00001C02180000000C8A811F2437B0DE481000A2032663640092842B3105 A01DD8202846988828A2C1DBD184A408688802C8C8271080C00E04000000000000000800000000 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 "1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4- amine" }, { 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 "1-tert-butyl-3-(4-chlorophenyl)-4-pyrazolo[3,4-d]pyrimidin amine" }, { 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 "1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrim idin-4-amine" }, { 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 "1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4- amine" }, { 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 "1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4- amine" }, { 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 "[1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4 -yl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12 (20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PBBRWFOVCUAONR-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.1094232" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H16ClN5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N" }, { 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 { 696, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "301.1094232" } }, count { heavy-atom 21, 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 } } }