PC-Compounds ::= { { id { id cid 4332683 }, 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, o, o, o, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 23, 23, 23, 12, 19, 13, 44, 19, 8, 16, 17, 18, 12, 14, 10, 20, 21, 22, 14, 15, 12, 13, 15, 19, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 11, bottom 19, below 23, 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 { { 78067, 10, -4 }, { 80304, 10, -4 }, { 6634, 10, -3 }, { 64103, 10, -4 }, { 6103, 10, -3 }, { 79939, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 64103, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 69939, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 72204, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 54967, 10, -4 } }, y { { 9805, 10, -4 }, { 23769, 10, -4 }, { 26006, 10, -4 }, { -4053, 10, -4 }, { 21558, 10, -4 }, { 3994, 10, -4 }, { -16006, 10, -4 }, { -6006, 10, -4 }, { 13994, 10, -4 }, { 8994, 10, -4 }, { 8994, 10, -4 }, { -1006, 10, -4 }, { 12042, 10, -4 }, { -1006, 10, -4 }, { 13994, 10, -4 }, { -26006, 10, -4 }, { -16006, 10, -4 }, { -16006, 10, -4 }, { 3994, 10, -4 }, { 18994, 10, -4 }, { 5334, 10, -4 }, { 22654, 10, -4 }, { 17905, 10, -4 }, { -4106, 10, -4 }, { 20194, 10, -4 }, { -26006, 10, -4 }, { -32206, 10, -4 }, { -26006, 10, -4 }, { -9806, 10, -4 }, { -16006, 10, -4 }, { -22206, 10, -4 }, { -22206, 10, -4 }, { -16006, 10, -4 }, { -9806, 10, -4 }, { 24364, 10, -4 }, { 22094, 10, -4 }, { 13625, 10, -4 }, { 8434, 10, -4 }, { -35, 10, -4 }, { 2234, 10, -4 }, { 19554, 10, -4 }, { 28024, 10, -4 }, { 25754, 10, -4 }, { 22857, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 8, 8, 10, 10, 11, 11, 13 }, aid2 { 12, 14, 14, 15, 12, 15, 5 } } } } } }, 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 { 487, 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 6 }, { 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 '00000371E07831800000000000000000000000000001200000003000 00000000000048010000001B00000800000E44809810320E80000600880220D208020208002020 000088014408880D273284351A827A20A5C0110BB8078AC8F08FA0000200000800004000040000 100000000000000000'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 "5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)benzofuran-2 -one" }, { 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 "5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-2-benzofura none" }, { 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 "5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-be nzofuran-2-one" }, { 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 "5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)-1-benzofura n-2-one" }, { 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 "5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofur an-2-one" }, { 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 "5,7-ditert-butyl-3-hydroxy-3-(trifluoromethyl)coumaran-2-o ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H21F3O3/c1-14(2,3)9-7-10(15(4,5)6)12-11(8-9)16 (22,13(21)23-12)17(18,19)20/h7-8,22H,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RVNOANDLZIIFHB-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 { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.14427901" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H21F3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.34" }, { 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)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O" }, { 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)C1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C2(C(F)(F)F)O" }, { 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 { 465, 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 "330.14427901" } }, count { heavy-atom 23, 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 } } }