PC-Compounds ::= { { id { id cid 11468507 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { s, s, s, s, f, f, f, f, f, f, f, f, f, f, f, f, o, o, o, o, o, o, o, o, n, n, n, n, n, n, c, 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 }, charge { { aid 25, value 1 }, { aid 26, value 1 }, { aid 29, value -1 }, { aid 30, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 31, 31, 32, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 40, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 17, 18, 29, 46, 19, 20, 29, 47, 21, 22, 30, 48, 23, 24, 30, 49, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 31, 34, 38, 31, 35, 39, 32, 34, 40, 33, 35, 41, 50, 51, 36, 52, 53, 37, 54, 55, 56, 57, 42, 58, 59, 43, 60, 61, 40, 62, 41, 63, 64, 65, 44, 66, 67, 45, 68, 69, 70, 71, 72, 73, 74, 75 }, order { double, double, single, single, double, double, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, single, double, single, 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, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 1732, 10, -3 }, { 34641, 10, -4 }, { 12011, 10, -3 }, { 10279, 10, -3 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 51962, 10, -4 }, { 38301, 10, -4 }, { 48301, 10, -4 }, { 137431, 10, -4 }, { 123771, 10, -4 }, { 133771, 10, -4 }, { 8547, 10, -3 }, { 8913, 10, -3 }, { 9913, 10, -3 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 11511, 10, -3 }, { 12511, 10, -3 }, { 9779, 10, -3 }, { 10779, 10, -3 }, { 133111, 10, -4 }, { 12445, 10, -3 }, { 138111, 10, -4 }, { 108624, 10, -4 }, { 25981, 10, -4 }, { 11145, 10, -3 }, { 133111, 10, -4 }, { 143988, 10, -4 }, { 98678, 10, -4 }, { 141201, 10, -4 }, { 115315, 10, -4 }, { 139921, 10, -4 }, { 928, 10, -2 }, { 12502, 10, -3 }, { 123405, 10, -4 }, { 128111, 10, -4 }, { 113624, 10, -4 }, { 145799, 10, -4 }, { 82855, 10, -4 }, { 141732, 10, -4 }, { 76977, 10, -4 }, { 866, 10, -3 }, { 43301, 10, -4 }, { 128771, 10, -4 }, { 9413, 10, -3 }, { 135231, 10, -4 }, { 139216, 10, -4 }, { 148295, 10, -4 }, { 149128, 10, -4 }, { 100387, 10, -4 }, { 93106, 10, -4 }, { 147097, 10, -4 }, { 114026, 10, -4 }, { 135614, 10, -4 }, { 134781, 10, -4 }, { 91092, 10, -4 }, { 98373, 10, -4 }, { 119124, 10, -4 }, { 128013, 10, -4 }, { 124466, 10, -4 }, { 111102, 10, -4 }, { 150106, 10, -4 }, { 150939, 10, -4 }, { 84564, 10, -4 }, { 77283, 10, -4 }, { 147396, 10, -4 }, { 13921, 10, -3 }, { 136068, 10, -4 }, { 71962, 10, -4 }, { 73333, 10, -4 }, { 81993, 10, -4 } }, y { { 65147, 10, -4 }, { 65147, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 75147, 10, -4 }, { 61487, 10, -4 }, { 78807, 10, -4 }, { 75147, 10, -4 }, { 78807, 10, -4 }, { 61487, 10, -4 }, { 1866, 10, -3 }, { 2232, 10, -3 }, { 5, 10, -1 }, { 1866, 10, -3 }, { 5, 10, -1 }, { 2232, 10, -3 }, { 56487, 10, -4 }, { 73807, 10, -4 }, { 73807, 10, -4 }, { 56487, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 7979, 10, -3 }, { 6479, 10, -3 }, { 95179, 10, -4 }, { 61426, 10, -4 }, { 60147, 10, -4 }, { 366, 10, -3 }, { 6979, 10, -3 }, { 103269, 10, -4 }, { 62472, 10, -4 }, { 85668, 10, -4 }, { 68858, 10, -4 }, { 112404, 10, -4 }, { 54381, 10, -4 }, { 85668, 10, -4 }, { 54845, 10, -4 }, { 95179, 10, -4 }, { 52766, 10, -4 }, { 120494, 10, -4 }, { 55427, 10, -4 }, { 12963, 10, -3 }, { 47336, 10, -4 }, { 70147, 10, -4 }, { 70147, 10, -4 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { 63964, 10, -4 }, { 70867, 10, -4 }, { 98809, 10, -4 }, { 106736, 10, -4 }, { 68431, 10, -4 }, { 65189, 10, -4 }, { 83752, 10, -4 }, { 74922, 10, -4 }, { 116864, 10, -4 }, { 108937, 10, -4 }, { 48422, 10, -4 }, { 51663, 10, -4 }, { 83752, 10, -4 }, { 50696, 10, -4 }, { 100195, 10, -4 }, { 47102, 10, -4 }, { 116035, 10, -4 }, { 123961, 10, -4 }, { 61386, 10, -4 }, { 58144, 10, -4 }, { 132152, 10, -4 }, { 135294, 10, -4 }, { 127108, 10, -4 }, { 50981, 10, -4 }, { 4232, 10, -3 }, { 43692, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 25, 26, 26, 27, 27, 28, 28, 38, 39 }, aid2 { 34, 38, 35, 39, 34, 40, 35, 41, 40, 41 } } } } } }, 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 { 596, 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 22 }, { 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 12 }, { 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 '00000371E07BBDC0700000000000000000000000000162C000000000 0000000000000001E000001D04004000000800C102142F90170C1002A0001027647000802D1112 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 "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-[(3-butylimi dazol-1-ium-1-yl)methyl]imidazol-3-ium" }, { 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 "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-[(3-butyl-1- imidazol-1-iumyl)methyl]imidazol-3-ium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-[(3-butylimi dazol-1-ium-1-yl)methyl]imidazol-3-ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-[(3-butylimi dazol-1-ium-1-yl)methyl]imidazol-3-ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-[(3-butylimi dazol-1-ium-1-yl)methyl]imidazol-3-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-[(3-butylimidazol-1-ium-1-yl)methyl]imidazol-3-i um;ditriflylazanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H26N4.2C2F6NO4S2/c1-3-5-7-16-9-11-18(13-16)15- 19-12-10-17(14-19)8-6-4-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9-14H,3-8,15H 2,1-2H3;;/q+2;2*-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZEKAXCJNOQZANX-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 "822.0503344" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H26F12N6O8S4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "822.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C=C[N+](=C1)C[N+]2=CN(C=C2)CCCC.C(F)(F)(F)S(=O)(=O)[ N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=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 "CCCCN1C=C[N+](=C1)C[N+]2=CN(C=C2)CCCC.C(F)(F)(F)S(=O)(=O)[ N-]S(=O)(=O)C(F)(F)F.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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 19, 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 "822.0503344" } }, count { heavy-atom 49, 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 3, tautomers -1 } } }