PC-Compounds ::= { { id { id cid 16759024 }, 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 }, element { f, f, o, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26 }, aid2 { 21, 27, 11, 6, 7, 8, 12, 6, 10, 11, 13, 28, 29, 9, 14, 30, 10, 15, 11, 31, 32, 33, 34, 35, 36, 37, 38, 39, 16, 17, 18, 40, 19, 41, 20, 42, 22, 43, 21, 44, 21, 45, 23, 24, 25, 46, 26, 47, 27, 48, 27, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 6, top 7, bottom 8, below 12, parity any, type tetrahedral }, tetrahedral { center 5, above 6, top 10, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 4, top 9, bottom 14, below 30, parity any, type tetrahedral }, planar { left 15, ltop 8, lbottom 40, right 18, rtop 43, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 33087, 10, -4 }, { 9289, 10, -3 }, { 2, 10, 0 }, { 43901, 10, -4 }, { 46489, 10, -4 }, { 39123, 10, -4 }, { 31691, 10, -4 }, { 5789, 10, -3 }, { 234, 10, -2 }, { 60478, 10, -4 }, { 26157, 10, -4 }, { 41313, 10, -4 }, { 49077, 10, -4 }, { 3204, 10, -3 }, { 6289, 10, -3 }, { 23559, 10, -4 }, { 40869, 10, -4 }, { 7289, 10, -3 }, { 23908, 10, -4 }, { 41218, 10, -4 }, { 32738, 10, -4 }, { 7789, 10, -3 }, { 8789, 10, -3 }, { 7289, 10, -3 }, { 9289, 10, -3 }, { 7789, 10, -3 }, { 8789, 10, -3 }, { 42301, 10, -4 }, { 32992, 10, -4 }, { 26268, 10, -4 }, { 17652, 10, -4 }, { 2049, 10, -3 }, { 65978, 10, -4 }, { 35324, 10, -4 }, { 39708, 10, -4 }, { 47301, 10, -4 }, { 55066, 10, -4 }, { 50682, 10, -4 }, { 43088, 10, -4 }, { 5979, 10, -3 }, { 18085, 10, -4 }, { 46127, 10, -4 }, { 7599, 10, -3 }, { 1865, 10, -3 }, { 46692, 10, -4 }, { 9099, 10, -3 }, { 6669, 10, -3 }, { 9909, 10, -3 }, { 7479, 10, -3 } }, y { { -34059, 10, -4 }, { -33816, 10, -4 }, { 29002, 10, -4 }, { 14573, 10, -4 }, { 24233, 10, -4 }, { 34059, 10, -4 }, { 5917, 10, -4 }, { 9485, 10, -4 }, { 11509, 10, -4 }, { 19144, 10, -4 }, { 21121, 10, -4 }, { 4914, 10, -4 }, { 33892, 10, -4 }, { -4077, 10, -4 }, { 825, 10, -4 }, { -9376, 10, -4 }, { -8772, 10, -4 }, { 825, 10, -4 }, { -1937, 10, -3 }, { -18766, 10, -4 }, { -24065, 10, -4 }, { -7835, 10, -4 }, { -7835, 10, -4 }, { -16496, 10, -4 }, { -16496, 10, -4 }, { -25156, 10, -4 }, { -25156, 10, -4 }, { 39382, 10, -4 }, { 34978, 10, -4 }, { 2911, 10, -4 }, { 13831, 10, -4 }, { 6034, 10, -4 }, { 22008, 10, -4 }, { 6519, 10, -4 }, { -1075, 10, -4 }, { 3309, 10, -4 }, { 32287, 10, -4 }, { 39881, 10, -4 }, { 35497, 10, -4 }, { -4544, 10, -4 }, { -6466, 10, -4 }, { -5486, 10, -4 }, { 6194, 10, -4 }, { -22656, 10, -4 }, { -21676, 10, -4 }, { -2466, 10, -4 }, { -16496, 10, -4 }, { -16496, 10, -4 }, { -30525, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 7, 14, 14, 16, 17, 19, 20, 22, 22, 23, 24, 25, 26 }, aid2 { 12, 13, 14, 16, 17, 19, 20, 21, 21, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 637, 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 3 }, { 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 0 }, { 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 '00000371E07821800000000000000000000000000001000000003060 C0000400000000014000001B00000000000F048098083200800000008802A05200000200002000 000888010000880820328011108020002080000888070888C08F80000000000000008000040000 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-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)vinyl]-1,5-dim ethyl-bicyclo[3.2.1]oct-6-en-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-d imethyl-2-bicyclo[3.2.1]oct-6-enone" }, { 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-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl ]-1,5-dimethylbicyclo[3.2.1]oct-6-en-2-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-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-d imethylbicyclo[3.2.1]oct-6-en-2-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-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)ethenyl]-1,5-d imethyl-bicyclo[3.2.1]oct-6-en-2-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-(4-fluorophenyl)-6-[(E)-2-(4-fluorophenyl)vinyl]-1,5-dim ethyl-bicyclo[3.2.1]oct-6-en-2-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/C24H22F2O/c1-23-14-18(8-3-16-4-9-19(25)10-5-16)24 (2,15-23)21(13-22(23)27)17-6-11-20(26)12-7-17/h3-12,14,21H,13,15H2,1-2H3/b8-3+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MLERNJKRLAOFMP-FPYGCLRLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "364.16387165" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H22F2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC12CC(C(CC1=O)C3=CC=C(C=C3)F)(C(=C2)C=CC4=CC=C(C=C4)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 "CC12CC(C(CC1=O)C3=CC=C(C=C3)F)(C(=C2)/C=C/C4=CC=C(C=C4)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 { 171, 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 "364.16387165" } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }