PC-Compounds ::= { { id { id cid 22721228 }, 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 }, element { s, f, f, f, o, o, o, n, n, c, c, c, c, c, c, c, c, c, 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, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 5, 6, 7, 18, 18, 18, 18, 10, 11, 13, 11, 14, 16, 12, 19, 20, 15, 17, 21, 22, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 67018, 10, -4 }, { 84338, 10, -4 }, { 80678, 10, -4 }, { 70678, 10, -4 }, { 58358, 10, -4 }, { 62018, 10, -4 }, { 72018, 10, -4 }, { 1486, 10, -3 }, { 1986, 10, -3 }, { 1486, 10, -3 }, { 2295, 10, -3 }, { 62, 10, -2 }, { 677, 10, -3 }, { 986, 10, -3 }, { 32461, 10, -4 }, { 25738, 10, -4 }, { 62, 10, -2 }, { 75678, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 874, 10, -4 }, { 6216, 10, -4 }, { 30545, 10, -4 }, { 38358, 10, -4 }, { 34377, 10, -4 }, { 30754, 10, -4 }, { 29382, 10, -4 }, { 20722, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 } }, y { { 27347, 10, -4 }, { 37347, 10, -4 }, { 23687, 10, -4 }, { 41008, 10, -4 }, { 22347, 10, -4 }, { 36008, 10, -4 }, { 18687, 10, -4 }, { 312, 10, -2 }, { 46588, 10, -4 }, { 212, 10, -2 }, { 37078, 10, -4 }, { 162, 10, -2 }, { 37078, 10, -4 }, { 46588, 10, -4 }, { 33988, 10, -4 }, { 54679, 10, -4 }, { 62, 10, -2 }, { 32347, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 35162, 10, -4 }, { 51604, 10, -4 }, { 28091, 10, -4 }, { 32072, 10, -4 }, { 39884, 10, -4 }, { 51034, 10, -4 }, { 59694, 10, -4 }, { 58323, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 13 }, aid2 { 11, 13, 11, 14, 14 } } } } } }, 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 { 248, 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 2 }, { 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 '00000371C07331804000000000000000000000000001600000000000 00000000000000018000001D04000000000800C103142F90170C1002A0001227647000802D1112 A00940001830008048000008001400000800028000200000000000000000000000000000000000 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 "1,2-dimethyl-3-propyl-imidazol-1-ium;trifluoromethanesulfo nate" }, { 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 "1,2-dimethyl-3-propylimidazol-1-ium;trifluoromethanesulfon ate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethyl-3-propylimidazol-1-ium;trifluoromethanesulfon ate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethyl-3-propylimidazol-1-ium;trifluoromethanesulfon ate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethyl-3-propyl-imidazol-1-ium;tris(fluoranyl)methan esulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,2-dimethyl-3-propyl-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/C8H15N2.CHF3O3S/c1-4-5-10-7-6-9(3)8(10)2;2-1(3,4) 8(5,6)7/h6-7H,4-5H2,1-3H3;(H,5,6,7)/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SFMSTOAIRJVLBS-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.07554800" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H15F3N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C=C[N+](=C1C)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 "CCCN1C=C[N+](=C1C)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 "288.07554800" } }, count { heavy-atom 18, 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 } } }