PC-Compounds ::= { { id { id cid 73776814 }, 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 }, element { f, f, f, f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 28, 28, 30, 30, 31 }, aid2 { 27, 27, 27, 29, 29, 29, 18, 16, 21, 10, 21, 45, 24, 46, 13, 17, 19, 20, 14, 15, 22, 23, 16, 18, 16, 32, 33, 18, 34, 35, 21, 24, 25, 26, 36, 37, 38, 39, 40, 41, 42, 43, 44, 27, 28, 29, 30, 47, 31, 48, 31, 49, 50 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 11, above 13, top 17, bottom 19, below 20, parity any, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 76941, 10, -4 }, { 88904, 10, -4 }, { 89669, 10, -4 }, { 40836, 10, -4 }, { 4252, 10, -3 }, { 34859, 10, -4 }, { 34161, 10, -4 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 80619, 10, -4 }, { 5666, 10, -3 }, { 3, 10, 0 }, { 48, 10, -1 }, { 39061, 10, -4 }, { 3, 10, 0 }, { 48, 10, -1 }, { 6532, 10, -3 }, { 39061, 10, -4 }, { 6008, 10, -3 }, { 48, 10, -1 }, { 6532, 10, -3 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 74783, 10, -4 }, { 53653, 10, -4 }, { 69928, 10, -4 }, { 82226, 10, -4 }, { 57073, 10, -4 }, { 44256, 10, -4 }, { 73349, 10, -4 }, { 66921, 10, -4 }, { 35124, 10, -4 }, { 43107, 10, -4 }, { 27909, 10, -4 }, { 23891, 10, -4 }, { 511, 10, -2 }, { 42631, 10, -4 }, { 449, 10, -2 }, { 19976, 10, -4 }, { 138, 10, -2 }, { 20024, 10, -4 }, { 19652, 10, -4 }, { 21954, 10, -4 }, { 30415, 10, -4 }, { 76709, 10, -4 }, { 86819, 10, -4 }, { 73914, 10, -4 }, { 53088, 10, -4 }, { 79455, 10, -4 }, { 69041, 10, -4 } }, y { { 10023, 10, -4 }, { -591, 10, -3 }, { 8212, 10, -4 }, { 7888, 10, -4 }, { 27133, 10, -4 }, { 20706, 10, -4 }, { 5872, 10, -4 }, { -23193, 10, -4 }, { -2124, 10, -3 }, { -13193, 10, -4 }, { -3193, 10, -4 }, { -18401, 10, -4 }, { -8193, 10, -4 }, { -23539, 10, -4 }, { -7984, 10, -4 }, { -18193, 10, -4 }, { -8193, 10, -4 }, { -2846, 10, -4 }, { 6204, 10, -4 }, { 1807, 10, -4 }, { -18193, 10, -4 }, { -18439, 10, -4 }, { -2708, 10, -3 }, { -5145, 10, -4 }, { 13865, 10, -4 }, { 7941, 10, -4 }, { 1533, 10, -4 }, { 23262, 10, -4 }, { 17286, 10, -4 }, { 17338, 10, -4 }, { 24998, 10, -4 }, { -28329, 10, -4 }, { -28237, 10, -4 }, { -2147, 10, -4 }, { -9045, 10, -4 }, { 7177, 10, -4 }, { 4907, 10, -4 }, { -3562, 10, -4 }, { -12239, 10, -4 }, { -18463, 10, -4 }, { -24639, 10, -4 }, { -24001, 10, -4 }, { -32461, 10, -4 }, { -3016, 10, -3 }, { -27133, 10, -4 }, { -13193, 10, -4 }, { 3191, 10, -4 }, { 28011, 10, -4 }, { 18414, 10, -4 }, { 30824, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 19, 19, 25, 26, 28, 30 }, aid2 { 20, 25, 26, 28, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 911, 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 9 }, { 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 1 }, { 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 '00000371E07B21C00000000000000000000000000001000000003040 80000000000040810000001F00180000000E0C819810330082620000A802A67264008200012000 0218A8012000D80820328091108020002080000889471889C08F80000000001000000000000000 200000000000000000'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 "4,7,7-trimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethyl) phenyl]-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-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 "4,7,7-trimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethyl) phenyl]-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-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 "4,7,7-trimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethyl) phenyl]-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-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 "4,7,7-trimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethyl) phenyl]-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-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 "4,7,7-trimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethyl) phenyl]-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-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 "4,7,7-trimethyl-3-(trifluoromethyl)-4-[2-(trifluoromethyl) phenyl]-1,2,6,8-tetrahydropyrazolo[3,4-b]quinolin-5-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/C21H19F6N3O/c1-18(2)8-12-14(13(31)9-18)19(3,10-6- 4-5-7-11(10)20(22,23)24)15-16(21(25,26)27)29-30-17(15)28-12/h4-7H,8-9H2,1-3H3, (H2,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QHTNRJAEOUWPDJ-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 { 47, 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 "443.14323121" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H19F6N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4C( F)(F)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(C(=O)C1)C(C3=C(NNC3=N2)C(F)(F)F)(C)C4=CC=CC=C4C( F)(F)F)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 { 535, 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 "443.14323121" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }