PC-Compounds ::= { { id { id cid 2734247 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 5, 6, 7, 20, 20, 20, 20, 12, 15, 16, 15, 18, 19, 11, 12, 21, 22, 13, 23, 24, 25, 26, 14, 27, 28, 17, 29, 30, 31, 18, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 75904, 10, -4 }, { 93225, 10, -4 }, { 89564, 10, -4 }, { 79564, 10, -4 }, { 67244, 10, -4 }, { 70904, 10, -4 }, { 80904, 10, -4 }, { 3135, 10, -3 }, { 3635, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 3944, 10, -3 }, { 2326, 10, -3 }, { 5369, 10, -4 }, { 2635, 10, -3 }, { 42228, 10, -4 }, { 84564, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 45337, 10, -4 }, { 17363, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 22706, 10, -4 }, { 47244, 10, -4 }, { 45872, 10, -4 }, { 37212, 10, -4 } }, y { { 36932, 10, -4 }, { 46932, 10, -4 }, { 33272, 10, -4 }, { 50592, 10, -4 }, { 31932, 10, -4 }, { 45592, 10, -4 }, { 28272, 10, -4 }, { 50369, 10, -4 }, { 65758, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 40369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 56247, 10, -4 }, { 56247, 10, -4 }, { 5369, 10, -4 }, { 65758, 10, -4 }, { 73848, 10, -4 }, { 41932, 10, -4 }, { 41196, 10, -4 }, { 34293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 54331, 10, -4 }, { 54331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 70774, 10, -4 }, { 70204, 10, -4 }, { 78864, 10, -4 }, { 77492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 16 }, aid2 { 15, 16, 15, 18, 18 } } } } } }, 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 { 259, 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 0 }, { 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 5 }, { 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 '00000371E07331804000000000000000000000000001600000000000 00000000000000018000001D04000000000800C102142F90170C1002A0001027647000802D1112 A00940001830008048020088001400000800028000211000000000000000000000000000000000 000000000000000000'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 "1-hexyl-3-methyl-imidazol-3-ium;trifluoromethanesulfonate" }, { 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 "1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate" }, { 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 "1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate" }, { 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 "1-hexyl-3-methylimidazol-3-ium;trifluoromethanesulfonate" }, { 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 "1-hexyl-3-methyl-imidazol-3-ium;tris(fluoranyl)methanesulf onate" }, { 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 "1-hexyl-3-methyl-imidazol-3-ium;triflate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H19N2.CHF3O3S/c1-3-4-5-6-7-12-9-8-11(2)10-12;2 -1(3,4)8(5,6)7/h8-10H,3-7H2,1-2H3;(H,5,6,7)/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RABFGPMWVQNDHI-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.10684813" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H19F3N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "316.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[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 { 744, 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 "316.10684813" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }