PC-Compound ::= { id { id cid 24766550 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 13, 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, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 26, 26 }, aid2 { 11, 12, 15, 25, 9, 10, 15, 24, 24, 24, 24, 25, 25, 25, 16, 19, 20, 19, 22, 23, 17, 27, 28, 18, 29, 30, 21, 31, 32, 33, 22, 34, 35, 36, 37, 38, 26, 39, 40, 41 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 94375, 10, -4 }, { 77054, 10, -4 }, { 59734, 10, -4 }, { 63394, 10, -4 }, { 73394, 10, -4 }, { 111695, 10, -4 }, { 98035, 10, -4 }, { 108035, 10, -4 }, { 72054, 10, -4 }, { 82054, 10, -4 }, { 89375, 10, -4 }, { 99375, 10, -4 }, { 2269, 10, -3 }, { 2769, 10, -3 }, { 85714, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 3078, 10, -3 }, { 146, 10, -2 }, { 5369, 10, -4 }, { 1769, 10, -3 }, { 33568, 10, -4 }, { 68394, 10, -4 }, { 103035, 10, -4 }, { 295, 10, -2 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 36677, 10, -4 }, { 8703, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 14046, 10, -4 }, { 39734, 10, -4 }, { 33145, 10, -4 }, { 23334, 10, -4 } }, y { { 34, 10, -1 }, { 34, 10, -1 }, { 44, 10, -1 }, { 30339, 10, -4 }, { 4766, 10, -3 }, { 44, 10, -1 }, { 4766, 10, -3 }, { 30339, 10, -4 }, { 25339, 10, -4 }, { 4266, 10, -3 }, { 4266, 10, -3 }, { 25339, 10, -4 }, { 35369, 10, -4 }, { 50758, 10, -4 }, { 29, 10, -1 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 41247, 10, -4 }, { 41247, 10, -4 }, { 5369, 10, -4 }, { 50758, 10, -4 }, { 58848, 10, -4 }, { 39, 10, -1 }, { 39, 10, -1 }, { 67983, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 26195, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 39331, 10, -4 }, { 39331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 55774, 10, -4 }, { 582, 10, -2 }, { 72999, 10, -4 }, { 68632, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 20 }, aid2 { 19, 20, 19, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 496, 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 6 }, { 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 '00000371C07339C0600000000000000000000000000160000000000000 000000000000018000001D04004000000800C102142F90170C1002A0001027647000802D1112A0 094000183000804800008800140000080002800020000000000000000000000000000000000000 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-butyl-3-vinyl-imidazol -1-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-butyl-3-ethenylimidazo l-1-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-butyl-3-ethenylimidazo l-1-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-butyl-3-ethenyl-imidaz ol-1-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-butyl-3-vinyl-imidazol-1-ium;ditriflylazanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C9H15N2.C2F6NO4S2/c1-3-5-6-11-8-7-10(4-2)9-11;3-1(4 ,5)14(10,11)9-15(12,13)2(6,7)8/h4,7-9H,2-3,5-6H2,1H3;/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 "ALDIECUKIYBNLB-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 { 431040817, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C11H15F6N3O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 431374919, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCC[N+]1=CN(C=C1)C=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 "CCCC[N+]1=CN(C=C1)C=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 { 431040817, 10, -6 } } }, count { heavy-atom 26, 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 } }