PC-Compounds ::= { { id { id cid 11339599 }, 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, 50, 51, 52 }, element { s, s, f, f, f, o, o, o, o, o, o, n, n, 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, h, h, h }, charge { { aid 9, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 6, 7, 8, 24, 9, 10, 11, 27, 27, 27, 27, 52, 14, 21, 22, 16, 21, 23, 15, 28, 29, 17, 30, 31, 18, 32, 33, 20, 34, 35, 19, 36, 37, 24, 38, 39, 25, 40, 41, 42, 23, 43, 44, 45, 46, 26, 47, 48, 49, 50, 51 }, order { single, double, double, single, single, double, double, 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, single, single, single, single, single, single, single, single, double, single, single, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 1, 10, 0 }, { 7562, 10, -3 }, { 9294, 10, -3 }, { 8928, 10, -3 }, { 7928, 10, -3 }, { 1, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 66959, 10, -4 }, { 7062, 10, -3 }, { 8062, 10, -3 }, { 3232, 10, -3 }, { 2732, 10, -3 }, { 38198, 10, -4 }, { 34131, 10, -4 }, { 2732, 10, -3 }, { 40009, 10, -4 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 35942, 10, -4 }, { 35411, 10, -4 }, { 2232, 10, -3 }, { 1923, 10, -3 }, { 1, 10, 0 }, { 41819, 10, -4 }, { 37752, 10, -4 }, { 8428, 10, -3 }, { 42505, 10, -4 }, { 43338, 10, -4 }, { 29824, 10, -4 }, { 28991, 10, -4 }, { 29441, 10, -4 }, { 33426, 10, -4 }, { 44316, 10, -4 }, { 45149, 10, -4 }, { 1654, 10, -3 }, { 12554, 10, -4 }, { 20781, 10, -4 }, { 24766, 10, -4 }, { 31635, 10, -4 }, { 30801, 10, -4 }, { 41307, 10, -4 }, { 18676, 10, -4 }, { 13334, 10, -4 }, { 7879, 10, -4 }, { 3894, 10, -4 }, { 46126, 10, -4 }, { 46959, 10, -4 }, { 43416, 10, -4 }, { 3523, 10, -3 }, { 32088, 10, -4 }, { 4631, 10, -4 } }, y { { 131, 10, -2 }, { 60415, 10, -4 }, { 70415, 10, -4 }, { 56754, 10, -4 }, { 74075, 10, -4 }, { 31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 55415, 10, -4 }, { 69075, 10, -4 }, { 51754, 10, -4 }, { 68488, 10, -4 }, { 531, 10, -2 }, { 76579, 10, -4 }, { 85714, 10, -4 }, { 431, 10, -2 }, { 93804, 10, -4 }, { 381, 10, -2 }, { 281, 10, -2 }, { 10294, 10, -3 }, { 58978, 10, -4 }, { 68488, 10, -4 }, { 58978, 10, -4 }, { 231, 10, -2 }, { 11103, 10, -3 }, { 120165, 10, -4 }, { 65415, 10, -4 }, { 72119, 10, -4 }, { 80046, 10, -4 }, { 90174, 10, -4 }, { 82247, 10, -4 }, { 37274, 10, -4 }, { 44177, 10, -4 }, { 89344, 10, -4 }, { 97271, 10, -4 }, { 43926, 10, -4 }, { 37023, 10, -4 }, { 22274, 10, -4 }, { 29177, 10, -4 }, { 1074, 10, -2 }, { 99473, 10, -4 }, { 57062, 10, -4 }, { 73504, 10, -4 }, { 57062, 10, -4 }, { 28926, 10, -4 }, { 22023, 10, -4 }, { 10657, 10, -3 }, { 114497, 10, -4 }, { 122687, 10, -4 }, { 125829, 10, -4 }, { 117644, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 22 }, aid2 { 21, 22, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 472, 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 9 }, { 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 1 }, { 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 10 }, { 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 '00000371E07339806000000000000000000000000001600000000000 00000000000000018000001D04000800000800C54214AF90170C1082A0001027647040802D1112 A00940001830008048020088001400000800028000211000000000000000000000000000000000 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 "4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate" }, { 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 "4-(3-hexyl-1-imidazol-3-iumyl)-1-butanesulfonic acid;trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;tris(fluoranyl)methanesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;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/C13H24N2O3S.CHF3O3S/c1-2-3-4-5-8-14-10-11-15(13-1 4)9-6-7-12-19(16,17)18;2-1(3,4)8(5,6)7/h10-11,13H,2-9,12H2,1H3;(H,5,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BYCULWDVCBTENJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.11061335" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H25F3N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC[N+]1=CN(C=C1)CCCCS(=O)(=O)O.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 "CCCCCC[N+]1=CN(C=C1)CCCCS(=O)(=O)O.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 { 137, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.11061335" } }, count { heavy-atom 27, 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 } } }