PC-Compound ::= { id { id cid 53316407 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, element { s, s, f, f, f, f, f, f, o, o, o, o, n, n, n, c, c, c, c, 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, h, h, h, h, h, h }, charge { { aid 14, value 1 }, { aid 15, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 13, 13, 13, 14, 14, 14, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 9, 10, 15, 32, 11, 12, 15, 33, 32, 33, 33, 33, 32, 32, 24, 27, 28, 27, 30, 31, 17, 18, 34, 35, 19, 36, 37, 20, 38, 39, 21, 40, 41, 22, 42, 43, 23, 44, 45, 24, 46, 47, 25, 48, 49, 50, 51, 26, 52, 53, 29, 54, 55, 56, 30, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, single, single, double, double, single, 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, 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 } }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 127866, 10, -4 }, { 110545, 10, -4 }, { 145186, 10, -4 }, { 93225, 10, -4 }, { 96885, 10, -4 }, { 106885, 10, -4 }, { 131526, 10, -4 }, { 141526, 10, -4 }, { 122866, 10, -4 }, { 132866, 10, -4 }, { 105545, 10, -4 }, { 115545, 10, -4 }, { 57331, 10, -4 }, { 62331, 10, -4 }, { 119205, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 65421, 10, -4 }, { 49241, 10, -4 }, { 5369, 10, -4 }, { 52331, 10, -4 }, { 68209, 10, -4 }, { 136526, 10, -4 }, { 101885, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 71318, 10, -4 }, { 43344, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 48687, 10, -4 }, { 73225, 10, -4 }, { 71853, 10, -4 }, { 63193, 10, -4 } }, y { { 59432, 10, -4 }, { 59432, 10, -4 }, { 69432, 10, -4 }, { 69432, 10, -4 }, { 55772, 10, -4 }, { 73092, 10, -4 }, { 73092, 10, -4 }, { 55772, 10, -4 }, { 68092, 10, -4 }, { 50772, 10, -4 }, { 50772, 10, -4 }, { 68092, 10, -4 }, { 95369, 10, -4 }, { 110758, 10, -4 }, { 54432, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 65369, 10, -4 }, { 40369, 10, -4 }, { 70369, 10, -4 }, { 35369, 10, -4 }, { 80369, 10, -4 }, { 25369, 10, -4 }, { 85369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 101247, 10, -4 }, { 101247, 10, -4 }, { 5369, 10, -4 }, { 110758, 10, -4 }, { 118848, 10, -4 }, { 64432, 10, -4 }, { 64432, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 79543, 10, -4 }, { 86446, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 99331, 10, -4 }, { 99331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 115774, 10, -4 }, { 115204, 10, -4 }, { 123864, 10, -4 }, { 122492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 28 }, aid2 { 27, 28, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 556, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B39C0600000000000000000000000000160000000000000 000000000000018000001D04004000000800C102142F90170C1002A0001027647000802D1112A0 094000183000804802008800140000080002800021108080000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methyl-imida zol-3-ium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidaz ol-3-ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methylimidaz ol-3-ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-dodecyl-3-methyl-imida zol-3-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "ditriflylazanide;1-lauryl-3-methyl-imidazol-3-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C16H31N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-12-13-18- 15-14-17(2)16-18;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h14-16H,3-13H2,1-2H3;/q+1 ;-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RJCNRVFKCLDBEC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 531166018, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H31F6N3O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 531576859, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O) C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O) C(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 948, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 531166018, 10, -6 } } }, count { heavy-atom 33, 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 } }