PC-Compounds ::= { { id { id cid 24770177 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 }, 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, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18 }, aid2 { 5, 6, 7, 19, 19, 19, 19, 11, 14, 16, 14, 17, 18, 11, 12, 13, 20, 21, 22, 15, 23, 24, 25, 26, 27, 28, 29, 30, 31, 17, 32, 33, 34, 35, 36 }, 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 } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 12, below 20, parity counterclockwise, 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 }, conformers { { x { { 67244, 10, -4 }, { 84564, 10, -4 }, { 80904, 10, -4 }, { 70904, 10, -4 }, { 58584, 10, -4 }, { 62244, 10, -4 }, { 72244, 10, -4 }, { 2269, 10, -3 }, { 2769, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 3078, 10, -3 }, { 5369, 10, -4 }, { 146, 10, -2 }, { 1769, 10, -3 }, { 33568, 10, -4 }, { 75904, 10, -4 }, { 866, 10, -3 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 36677, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 8703, 10, -4 }, { 14046, 10, -4 }, { 38584, 10, -4 }, { 37212, 10, -4 }, { 28552, 10, -4 } }, y { { 29432, 10, -4 }, { 39432, 10, -4 }, { 25772, 10, -4 }, { 43092, 10, -4 }, { 24432, 10, -4 }, { 38092, 10, -4 }, { 20772, 10, -4 }, { 35369, 10, -4 }, { 50758, 10, -4 }, { 20369, 10, -4 }, { 25369, 10, -4 }, { 10369, 10, -4 }, { 25369, 10, -4 }, { 41247, 10, -4 }, { 5369, 10, -4 }, { 41247, 10, -4 }, { 50758, 10, -4 }, { 58848, 10, -4 }, { 34432, 10, -4 }, { 17269, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 30739, 10, -4 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 39331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 39331, 10, -4 }, { 55774, 10, -4 }, { 55204, 10, -4 }, { 63864, 10, -4 }, { 62492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic }, aid1 { 8, 8, 9, 9, 10, 16 }, aid2 { 14, 16, 14, 17, 13, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 259, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07331804000000000000000000000000001600000000000 00000000000000018000001D04000000000D00C102142F90170C1002A0001027647000802D1112 A00940001830008048000088001400000800028000200000000800000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(2S)-2-methylbutyl]imidazol-1-ium;trifluoromet hanesulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(2S)-2-methylbutyl]imidazol-1-ium;trifluoromet hanesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(2S)-2-methylbutyl]imidazol-1-ium;trifl uoromethanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(2S)-2-methylbutyl]imidazol-1-ium;trifluoromet hanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(2S)-2-methylbutyl]imidazol-1-ium;tris(fluoran yl)methanesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-methyl-3-[(2S)-2-methylbutyl]imidazol-1-ium;triflate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C9H17N2.CHF3O3S/c1-4-9(2)7-11-6-5-10(3)8-11;2-1(3 ,4)8(5,6)7/h5-6,8-9H,4,7H2,1-3H3;(H,5,6,7)/q+1;/p-1/t9-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LEDDQTOJBSBOBY-FVGYRXGTSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.09119807" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H17F3N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)CN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@H](C)CN1C=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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 744, 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 "302.09119807" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }