PC-Compounds ::= { { id { id cid 16078952 }, 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 }, element { cl, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 13, 14, 14, 16, 16, 16, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 15, 15, 15, 19, 8, 13, 18, 12, 13, 17, 31, 12, 19, 11, 15, 16, 25, 12, 26, 27, 14, 17, 19, 28, 29, 30, 32, 20, 21, 22, 23, 33, 24, 34, 24, 35, 36 }, order { single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 11, top 16, bottom 15, below 25, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 68067, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 63301, 10, -4 }, { 81424, 10, -4 }, { 63301, 10, -4 }, { 8726, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 81424, 10, -4 }, { 8453, 10, -3 }, { 63301, 10, -4 }, { 77852, 10, -4 }, { 94315, 10, -4 }, { 80958, 10, -4 }, { 97422, 10, -4 }, { 90744, 10, -4 }, { 4269, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 9346, 10, -3 }, { 8335, 10, -3 }, { 98456, 10, -4 }, { 76818, 10, -4 }, { 103489, 10, -4 }, { 9267, 10, -3 } }, y { { -14652, 10, -4 }, { -6719, 10, -4 }, { 6942, 10, -4 }, { -10379, 10, -4 }, { 28282, 10, -4 }, { 234, 10, -4 }, { -1719, 10, -4 }, { 8281, 10, -4 }, { 13282, 10, -4 }, { 3281, 10, -4 }, { -1719, 10, -4 }, { 3281, 10, -4 }, { 3281, 10, -4 }, { 13282, 10, -4 }, { -1719, 10, -4 }, { 13282, 10, -4 }, { 16329, 10, -4 }, { -9271, 10, -4 }, { 18282, 10, -4 }, { -16714, 10, -4 }, { -11333, 10, -4 }, { -26219, 10, -4 }, { -20838, 10, -4 }, { -28282, 10, -4 }, { 6381, 10, -4 }, { -6468, 10, -4 }, { -6468, 10, -4 }, { 13282, 10, -4 }, { 19482, 10, -4 }, { 13282, 10, -4 }, { 8281, 10, -4 }, { 22222, 10, -4 }, { -6719, 10, -4 }, { -30834, 10, -4 }, { -22117, 10, -4 }, { -34175, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 9, 10, 14, 14, 18, 18, 20, 21, 22, 23 }, aid2 { 8, 13, 12, 13, 17, 12, 19, 16, 17, 19, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 629, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3 }, { 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 '00000371C073A1800400000000000000000000000001000000003040 00000000000040010000001F02180000000D0AC1903433C082620000A802277674008204012107 0019A8813066D808202AC1DB91C42008608000C8C8C71000000800000000000000100000000000 000020000000000000'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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methyl-propyl ]-2H-pyrazolo[3,4-d]pyrimidin-4-one" }, { 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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl] -2H-pyrazolo[3,4-d]pyrimidin-4-one" }, { 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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methyl propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one" }, { 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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl] -2H-pyrazolo[3,4-d]pyrimidin-4-one" }, { 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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-tris(fluoranyl)-2-methyl- propyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one" }, { 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 "1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methyl-propyl ]-2H-pyrazolo[3,4-d]pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24 )22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8,20H,6H2,1H3/t8-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WDJDFFUFZOPSJA-MRVPVSSYSA-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 "356.0651732" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H12ClF3N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.73" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC1=NC(=O)C2=CNN(C2=N1)C3=CC=CC=C3Cl)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H](CC1=NC(=O)C2=CNN(C2=N1)C3=CC=CC=C3Cl)C(F)(F)F" }, { 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 { 571, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.0651732" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }