PC-Compounds ::= { { id { id cid 57475901 }, 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 }, 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 }, charge { { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 5, 6, 7, 19, 19, 19, 19, 12, 10, 12, 13, 12, 15, 16, 11, 20, 21, 14, 22, 23, 15, 24, 17, 25, 26, 27, 18, 28, 29, 30, 31, 32, 33, 34, 35 }, order { single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 57, 10, -1 }, { 61159, 10, -4 }, { 68861, 10, -4 }, { 49298, 10, -4 }, { 54921, 10, -4 }, { 66782, 10, -4 }, { 47219, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45411, 10, -4 }, { 2923, 10, -3 }, { 2866, 10, -3 }, { 3232, 10, -3 }, { 48198, 10, -4 }, { 2, 10, 0 }, { 44131, 10, -4 }, { 59079, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 23334, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 28676, 10, -4 }, { 52505, 10, -4 }, { 53338, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 49795, 10, -4 }, { 41609, 10, -4 }, { 38467, 10, -4 } }, y { { -8301, 10, -4 }, { -27864, 10, -4 }, { -16003, 10, -4 }, { -20161, 10, -4 }, { 1481, 10, -4 }, { -6222, 10, -4 }, { -1038, 10, -3 }, { -1307, 10, -4 }, { 14081, 10, -4 }, { -11307, 10, -4 }, { -16307, 10, -4 }, { 4571, 10, -4 }, { 4571, 10, -4 }, { -26307, 10, -4 }, { 14081, 10, -4 }, { 22172, 10, -4 }, { -31307, 10, -4 }, { 31307, 10, -4 }, { -18082, 10, -4 }, { -17133, 10, -4 }, { -1023, 10, -3 }, { -10481, 10, -4 }, { -17384, 10, -4 }, { 2655, 10, -4 }, { -32133, 10, -4 }, { -2523, 10, -3 }, { 19097, 10, -4 }, { 17712, 10, -4 }, { 25639, 10, -4 }, { -25938, 10, -4 }, { -34407, 10, -4 }, { -36676, 10, -4 }, { 33829, 10, -4 }, { 36971, 10, -4 }, { 28785, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 13 }, aid2 { 12, 13, 12, 15, 15 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 381, 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 6 }, { 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 00000000000000018000001F04000000000800C102142F90170C1002A0001027647000802D1112 A00940001830008048000088001400000800028000200000000000000000000000000000000000 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-butyl-3-ethyl-imidazol-1-ium-2-yl) 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 "trifluoromethanesulfonic acid (1-butyl-3-ethyl-2-imidazol-1-iumyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-butyl-3-ethylimidazol-1-ium-2-yl) trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-butyl-3-ethyl-imidazol-1-ium-2-yl) 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 "trifluoromethanesulfonic acid (1-butyl-3-ethyl-imidazol-1-ium-2-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H16F3N2O3S/c1-3-5-6-15-8-7-14(4-2)9(15)18-19(1 6,17)10(11,12)13/h7-8H,3-6H2,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JAQMYLYYBUGFMX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 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 "301.08337304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H16F3N2O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[N+]1=C(N(C=C1)CC)OS(=O)(=O)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[N+]1=C(N(C=C1)CC)OS(=O)(=O)C(F)(F)F" }, { 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 { 606, 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 "301.08337304" } }, count { heavy-atom 19, 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 1, tautomers -1 } } }