PC-Compounds ::= { { id { id cid 11331894 }, 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, 76, 77, 78 }, 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, 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 }, charge { { aid 27, value 1 }, { aid 28, 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, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 38, 38, 39, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 17, 18, 29, 47, 19, 20, 29, 48, 21, 22, 30, 49, 23, 24, 30, 50, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 31, 33, 37, 32, 34, 38, 31, 39, 43, 32, 40, 44, 32, 35, 51, 52, 36, 53, 54, 41, 55, 56, 42, 57, 58, 39, 59, 40, 60, 61, 62, 45, 63, 64, 46, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, 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, single, single, single, single, single, double, single, single, double, 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, 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, 76, 77, 78 }, conformers { { x { { 1732, 10, -3 }, { 34641, 10, -4 }, { 116157, 10, -4 }, { 98837, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 51962, 10, -4 }, { 38301, 10, -4 }, { 48301, 10, -4 }, { 133478, 10, -4 }, { 119817, 10, -4 }, { 129817, 10, -4 }, { 81516, 10, -4 }, { 85176, 10, -4 }, { 95176, 10, -4 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 111157, 10, -4 }, { 121157, 10, -4 }, { 93837, 10, -4 }, { 103837, 10, -4 }, { 94651, 10, -4 }, { 120342, 10, -4 }, { 99651, 10, -4 }, { 115342, 10, -4 }, { 25981, 10, -4 }, { 107497, 10, -4 }, { 102742, 10, -4 }, { 112252, 10, -4 }, { 94651, 10, -4 }, { 120342, 10, -4 }, { 85991, 10, -4 }, { 129003, 10, -4 }, { 86561, 10, -4 }, { 128432, 10, -4 }, { 89651, 10, -4 }, { 125342, 10, -4 }, { 85991, 10, -4 }, { 129003, 10, -4 }, { 105529, 10, -4 }, { 109464, 10, -4 }, { 77331, 10, -4 }, { 137663, 10, -4 }, { 866, 10, -3 }, { 43301, 10, -4 }, { 124817, 10, -4 }, { 90176, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 118222, 10, -4 }, { 114236, 10, -4 }, { 83871, 10, -4 }, { 79885, 10, -4 }, { 131123, 10, -4 }, { 135108, 10, -4 }, { 80665, 10, -4 }, { 134329, 10, -4 }, { 86007, 10, -4 }, { 128987, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 126882, 10, -4 }, { 122897, 10, -4 }, { 110545, 10, -4 }, { 109174, 10, -4 }, { 100513, 10, -4 }, { 104449, 10, -4 }, { 10582, 10, -3 }, { 11448, 10, -3 }, { 74231, 10, -4 }, { 71962, 10, -4 }, { 80431, 10, -4 }, { 140763, 10, -4 }, { 143032, 10, -4 }, { 134563, 10, -4 } }, y { { 58362, 10, -4 }, { 58362, 10, -4 }, { 866, 10, -3 }, { 866, 10, -3 }, { 68362, 10, -4 }, { 54702, 10, -4 }, { 72023, 10, -4 }, { 68362, 10, -4 }, { 72023, 10, -4 }, { 54702, 10, -4 }, { 1866, 10, -3 }, { 2232, 10, -3 }, { 5, 10, -1 }, { 1866, 10, -3 }, { 5, 10, -1 }, { 2232, 10, -3 }, { 49702, 10, -4 }, { 67023, 10, -4 }, { 67023, 10, -4 }, { 49702, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 7769, 10, -3 }, { 86355, 10, -4 }, { 93078, 10, -4 }, { 70967, 10, -4 }, { 53362, 10, -4 }, { 366, 10, -3 }, { 83568, 10, -4 }, { 80478, 10, -4 }, { 6769, 10, -3 }, { 96355, 10, -4 }, { 6269, 10, -3 }, { 101355, 10, -4 }, { 83568, 10, -4 }, { 80478, 10, -4 }, { 93078, 10, -4 }, { 70967, 10, -4 }, { 5269, 10, -3 }, { 111355, 10, -4 }, { 101168, 10, -4 }, { 62877, 10, -4 }, { 4769, 10, -3 }, { 116355, 10, -4 }, { 63362, 10, -4 }, { 63362, 10, -4 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { 61864, 10, -4 }, { 68766, 10, -4 }, { 102181, 10, -4 }, { 95279, 10, -4 }, { 68516, 10, -4 }, { 61613, 10, -4 }, { 95529, 10, -4 }, { 102432, 10, -4 }, { 81652, 10, -4 }, { 82393, 10, -4 }, { 98094, 10, -4 }, { 65951, 10, -4 }, { 46864, 10, -4 }, { 53766, 10, -4 }, { 117181, 10, -4 }, { 110279, 10, -4 }, { 97524, 10, -4 }, { 106184, 10, -4 }, { 104813, 10, -4 }, { 66521, 10, -4 }, { 57861, 10, -4 }, { 59232, 10, -4 }, { 53059, 10, -4 }, { 4459, 10, -3 }, { 4232, 10, -3 }, { 110986, 10, -4 }, { 119455, 10, -4 }, { 121725, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 25, 25, 26, 26, 27, 27, 28, 28, 37, 38 }, aid2 { 31, 37, 32, 38, 31, 39, 32, 40, 39, 40 } } } } } }, 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 { 629, 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 11 }, { 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 0000000000000001E000001D04004000000800C103142F90170C1002A0001227647000802D1112 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-2-(1-butyl-3-m ethyl-imidazol-3-ium-2-yl)-3-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-2-(1-butyl-3-m ethyl-2-imidazol-3-iumyl)-3-methylimidazol-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-2-(1-butyl-3-m ethylimidazol-3-ium-2-yl)-3-methylimidazol-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-2-(1-butyl-3-m ethylimidazol-3-ium-2-yl)-3-methylimidazol-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-2-(1-butyl-3-m ethyl-imidazol-3-ium-2-yl)-3-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-2-(1-butyl-3-methyl-imidazol-3-ium-2-yl)-3-methyl- imidazol-3-ium;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/C16H28N4.2C2F6NO4S2/c1-5-7-9-19-13-11-17(3)15(19) 16-18(4)12-14-20(16)10-8-6-2;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h11-14H,5-1 0H2,1-4H3;;/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 "AMNPWOSVULTSEA-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 "836.0659845" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H28F12N6O8S4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "836.7" }, { 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+](=C1C2=[N+](C=CN2CCCC)C)C.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+](=C1C2=[N+](C=CN2CCCC)C)C.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 "836.0659845" } }, count { heavy-atom 50, 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 } } }