PC-Compounds ::= { { id { id cid 56846654 }, 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 }, element { 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, 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, 7, 8, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 22, 23, 24, 24, 26, 27, 27, 28 }, aid2 { 23, 25, 25, 25, 26, 16, 15, 20, 9, 20, 40, 22, 41, 11, 12, 18, 19, 15, 29, 30, 16, 31, 32, 14, 15, 16, 17, 21, 33, 20, 22, 34, 35, 36, 37, 38, 39, 23, 24, 25, 27, 26, 42, 28, 28, 43, 44 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 13, top 17, bottom 21, below 33, 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 }, conformers { { x { { 3934, 10, -3 }, { 89669, 10, -4 }, { 88904, 10, -4 }, { 75547, 10, -4 }, { 73981, 10, -4 }, { 34161, 10, -4 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 80619, 10, -4 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 3, 10, 0 }, { 48, 10, -1 }, { 5666, 10, -3 }, { 48, 10, -1 }, { 39061, 10, -4 }, { 6532, 10, -3 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 6532, 10, -3 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 48, 10, -1 }, { 6532, 10, -3 }, { 82226, 10, -4 }, { 6532, 10, -3 }, { 48, 10, -1 }, { 5666, 10, -3 }, { 35124, 10, -4 }, { 43107, 10, -4 }, { 27909, 10, -4 }, { 23891, 10, -4 }, { 51291, 10, -4 }, { 19976, 10, -4 }, { 138, 10, -2 }, { 20024, 10, -4 }, { 19652, 10, -4 }, { 21954, 10, -4 }, { 30415, 10, -4 }, { 76709, 10, -4 }, { 86819, 10, -4 }, { 7069, 10, -3 }, { 42631, 10, -4 }, { 5666, 10, -3 } }, y { { 16971, 10, -4 }, { 8374, 10, -4 }, { -5747, 10, -4 }, { 9139, 10, -4 }, { 2697, 10, -3 }, { 6034, 10, -4 }, { -2303, 10, -3 }, { -21077, 10, -4 }, { -1303, 10, -3 }, { -18238, 10, -4 }, { -23376, 10, -4 }, { -7822, 10, -4 }, { -803, 10, -3 }, { -303, 10, -3 }, { -1803, 10, -3 }, { -2683, 10, -4 }, { -803, 10, -3 }, { -18276, 10, -4 }, { -26917, 10, -4 }, { -1803, 10, -3 }, { 697, 10, -3 }, { -4982, 10, -4 }, { 1197, 10, -3 }, { 1197, 10, -3 }, { 1696, 10, -4 }, { 2197, 10, -3 }, { 2197, 10, -3 }, { 2697, 10, -3 }, { -28166, 10, -4 }, { -28074, 10, -4 }, { -1985, 10, -4 }, { -8882, 10, -4 }, { 7, 10, -3 }, { -12076, 10, -4 }, { -183, 10, -2 }, { -24476, 10, -4 }, { -23838, 10, -4 }, { -32299, 10, -4 }, { -29997, 10, -4 }, { -2697, 10, -3 }, { -1303, 10, -3 }, { 887, 10, -3 }, { 2507, 10, -3 }, { 3317, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 21, 21, 23, 24, 26, 27 }, aid2 { 21, 23, 24, 27, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 811, 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 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 80000000000040810000001F00180000000F0C819818330082620000A802A67264008200012000 0218A8012000D80820328091108020002080000889471889C08F80000000000000000000000000 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 "4-(2,5-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-2, 4,6,8-tetrahydro-1H-pyrazolo[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-(2,5-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-2, 4,6,8-tetrahydro-1H-pyrazolo[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-(2,5-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-2, 4,6,8-tetrahydro-1H-pyrazolo[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-(2,5-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-2, 4,6,8-tetrahydro-1H-pyrazolo[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-[2,5-bis(fluoranyl)phenyl]-7,7-dimethyl-3-(trifluorometh yl)-2,4,6,8-tetrahydro-1H-pyrazolo[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-(2,5-difluorophenyl)-7,7-dimethyl-3-(trifluoromethyl)-2, 4,6,8-tetrahydro-1H-pyrazolo[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/C19H16F5N3O/c1-18(2)6-11-14(12(28)7-18)13(9-5-8(2 0)3-4-10(9)21)15-16(19(22,23)24)26-27-17(15)25-11/h3-5,13H,6-7H2,1-2H3,(H2,25, 26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TYYMYGWTBNTQHZ-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 { 35, 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 "397.12135295" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H16F5N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.3" }, { 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(C3=C(NNC3=N2)C(F)(F)F)C4=C(C=CC(=C4)F)F)C(=O)C 1)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(C3=C(NNC3=N2)C(F)(F)F)C4=C(C=CC(=C4)F)F)C(=O)C 1)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 "397.12135295" } }, count { heavy-atom 28, 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 } } }