PC-Compounds ::= { { id { id cid 56846680 }, 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 { f, 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, 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, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 28, 28, 30, 31 }, aid2 { 27, 27, 27, 29, 29, 29, 30, 18, 17, 22, 11, 22, 43, 24, 44, 13, 14, 20, 21, 17, 32, 33, 18, 34, 35, 16, 19, 23, 36, 17, 18, 22, 24, 37, 38, 39, 40, 41, 42, 25, 26, 27, 28, 29, 30, 45, 31, 46, 31, 47 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 16, top 19, bottom 23, below 36, 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 }, conformers { { x { { 75547, 10, -4 }, { 88904, 10, -4 }, { 89669, 10, -4 }, { 69477, 10, -4 }, { 75454, 10, -4 }, { 62637, 10, -4 }, { 2666, 10, -3 }, { 30459, 10, -4 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 80619, 10, -4 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 3, 10, 0 }, { 5666, 10, -3 }, { 48, 10, -1 }, { 48, 10, -1 }, { 39061, 10, -4 }, { 6532, 10, -3 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 6532, 10, -3 }, { 5166, 10, -3 }, { 74783, 10, -4 }, { 5666, 10, -3 }, { 4166, 10, -3 }, { 82226, 10, -4 }, { 5166, 10, -3 }, { 66057, 10, -4 }, { 3666, 10, -3 }, { 4166, 10, -3 }, { 35124, 10, -4 }, { 43107, 10, -4 }, { 27909, 10, -4 }, { 23891, 10, -4 }, { 61044, 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 }, { 3856, 10, -3 }, { 5476, 10, -3 }, { 3856, 10, -3 } }, y { { 907, 10, -3 }, { -5816, 10, -4 }, { 8306, 10, -4 }, { 8245, 10, -4 }, { 21062, 10, -4 }, { 27039, 10, -4 }, { 14222, 10, -4 }, { 2348, 10, -4 }, { -23098, 10, -4 }, { -21146, 10, -4 }, { -13098, 10, -4 }, { -18307, 10, -4 }, { -23445, 10, -4 }, { -789, 10, -3 }, { -3099, 10, -4 }, { -8099, 10, -4 }, { -18098, 10, -4 }, { -2752, 10, -4 }, { -8099, 10, -4 }, { -18345, 10, -4 }, { -26986, 10, -4 }, { -18098, 10, -4 }, { 5562, 10, -4 }, { -5051, 10, -4 }, { 14222, 10, -4 }, { 5562, 10, -4 }, { 1627, 10, -4 }, { 22882, 10, -4 }, { 17642, 10, -4 }, { 14222, 10, -4 }, { 22882, 10, -4 }, { -28235, 10, -4 }, { -28143, 10, -4 }, { -2053, 10, -4 }, { -8951, 10, -4 }, { 1286, 10, -4 }, { -12145, 10, -4 }, { -18369, 10, -4 }, { -24545, 10, -4 }, { -23907, 10, -4 }, { -32367, 10, -4 }, { -30065, 10, -4 }, { -27039, 10, -4 }, { -13098, 10, -4 }, { 192, 10, -4 }, { 28252, 10, -4 }, { 28252, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 23, 23, 25, 26, 28, 30 }, aid2 { 23, 25, 26, 28, 30, 31, 31 } } } } } }, 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 { 897, 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 10 }, { 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 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-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(tri fluoromethyl)-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-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(tri fluoromethyl)-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-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(tri fluoromethyl)-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-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(tri fluoromethyl)-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-[5-fluoranyl-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-( trifluoromethyl)-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-[5-fluoro-2-(trifluoromethyl)phenyl]-7,7-dimethyl-3-(tri fluoromethyl)-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/C20H16F7N3O/c1-18(2)6-11-14(12(31)7-18)13(9-5-8(2 1)3-4-10(9)19(22,23)24)15-16(20(25,26)27)29-30-17(15)28-11/h3-5,13H,6-7H2,1-2H 3,(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 "RAGJKAFLTCDPKR-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 { 42, 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 "447.11815928" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H16F7N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.3" }, { 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)C(F)(F)F )C(=O)C1)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)C(F)(F)F )C(=O)C1)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 "447.11815928" } }, 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 } } }