PC-Compounds ::= { { id { id cid 66561544 }, 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, 79, 80 }, element { s, s, f, f, f, f, f, f, o, o, o, o, o, n, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 15, value 1 }, { aid 17, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 10, 11, 17, 39, 12, 13, 17, 40, 39, 39, 39, 40, 40, 40, 26, 18, 24, 27, 21, 24, 28, 26, 33, 66, 19, 26, 41, 29, 30, 42, 21, 22, 43, 44, 45, 46, 23, 47, 48, 25, 49, 50, 51, 31, 52, 53, 28, 54, 55, 56, 57, 58, 59, 60, 61, 32, 62, 63, 34, 64, 65, 35, 67, 68, 37, 69, 70, 36, 71, 72, 38, 73, 74, 75, 76, 77, 78, 79, 80 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 18, above 14, top 19, bottom 26, below 41, parity clockwise, type tetrahedral } }, 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, 79, 80 }, conformers { { x { { 109957, 10, -4 }, { 92637, 10, -4 }, { 127278, 10, -4 }, { 113618, 10, -4 }, { 123618, 10, -4 }, { 75316, 10, -4 }, { 78977, 10, -4 }, { 88977, 10, -4 }, { 1486, 10, -3 }, { 104957, 10, -4 }, { 114957, 10, -4 }, { 87637, 10, -4 }, { 97637, 10, -4 }, { 32181, 10, -4 }, { 37181, 10, -4 }, { 23521, 10, -4 }, { 101297, 10, -4 }, { 32181, 10, -4 }, { 40841, 10, -4 }, { 38991, 10, -4 }, { 43059, 10, -4 }, { 44869, 10, -4 }, { 40802, 10, -4 }, { 40271, 10, -4 }, { 4668, 10, -3 }, { 23521, 10, -4 }, { 24091, 10, -4 }, { 27181, 10, -4 }, { 40841, 10, -4 }, { 49501, 10, -4 }, { 42612, 10, -4 }, { 4849, 10, -3 }, { 1486, 10, -3 }, { 44423, 10, -4 }, { 1486, 10, -3 }, { 62, 10, -2 }, { 50301, 10, -4 }, { 62, 10, -2 }, { 118618, 10, -4 }, { 83977, 10, -4 }, { 26811, 10, -4 }, { 4621, 10, -3 }, { 34684, 10, -4 }, { 33851, 10, -4 }, { 47366, 10, -4 }, { 48199, 10, -4 }, { 49176, 10, -4 }, { 50009, 10, -4 }, { 36495, 10, -4 }, { 35662, 10, -4 }, { 46168, 10, -4 }, { 50986, 10, -4 }, { 5182, 10, -3 }, { 18194, 10, -4 }, { 23536, 10, -4 }, { 34641, 10, -4 }, { 40841, 10, -4 }, { 47041, 10, -4 }, { 52601, 10, -4 }, { 54871, 10, -4 }, { 46401, 10, -4 }, { 38305, 10, -4 }, { 37472, 10, -4 }, { 52797, 10, -4 }, { 5363, 10, -3 }, { 2889, 10, -3 }, { 1274, 10, -3 }, { 8754, 10, -4 }, { 40116, 10, -4 }, { 39283, 10, -4 }, { 16981, 10, -4 }, { 20966, 10, -4 }, { 4079, 10, -4 }, { 94, 10, -4 }, { 55316, 10, -4 }, { 53945, 10, -4 }, { 45285, 10, -4 }, { 0, 10, 0 }, { 62, 10, -2 }, { 124, 10, -2 } }, y { { 76798, 10, -4 }, { 76798, 10, -4 }, { 86798, 10, -4 }, { 90459, 10, -4 }, { 73138, 10, -4 }, { 86798, 10, -4 }, { 73138, 10, -4 }, { 90459, 10, -4 }, { 512, 10, -2 }, { 85459, 10, -4 }, { 68138, 10, -4 }, { 68138, 10, -4 }, { 85459, 10, -4 }, { 612, 10, -2 }, { 76588, 10, -4 }, { 362, 10, -2 }, { 71798, 10, -4 }, { 512, 10, -2 }, { 462, 10, -2 }, { 93814, 10, -4 }, { 84679, 10, -4 }, { 101904, 10, -4 }, { 11104, 10, -3 }, { 67078, 10, -4 }, { 11913, 10, -3 }, { 462, 10, -2 }, { 67078, 10, -4 }, { 76588, 10, -4 }, { 362, 10, -2 }, { 512, 10, -2 }, { 128265, 10, -4 }, { 136355, 10, -4 }, { 312, 10, -2 }, { 145491, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 153581, 10, -4 }, { 62, 10, -2 }, { 81798, 10, -4 }, { 81798, 10, -4 }, { 543, 10, -2 }, { 431, 10, -2 }, { 98274, 10, -4 }, { 90347, 10, -4 }, { 80219, 10, -4 }, { 88146, 10, -4 }, { 97444, 10, -4 }, { 105371, 10, -4 }, { 1155, 10, -2 }, { 107573, 10, -4 }, { 65162, 10, -4 }, { 11467, 10, -3 }, { 122597, 10, -4 }, { 65162, 10, -4 }, { 81604, 10, -4 }, { 362, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 45831, 10, -4 }, { 543, 10, -2 }, { 56569, 10, -4 }, { 132725, 10, -4 }, { 124798, 10, -4 }, { 131896, 10, -4 }, { 139822, 10, -4 }, { 331, 10, -2 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 149951, 10, -4 }, { 142024, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 149937, 10, -4 }, { 158597, 10, -4 }, { 157225, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic }, aid1 { 14, 14, 15, 15, 18, 27 }, aid2 { 24, 27, 24, 28, 26, 28 } } } } } }, 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 { 72, 10, 1 } }, { 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 12 }, { 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 1 }, { 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 16 }, { 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 '00000371F07BB9C06000000000000000000000000001600000000000 00000000000000018000001F04104000000D28C182142F9017CC1002A8001137747000802D1112 A00940819830008048120088201400000816028000211080800800000000000000000000000000 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;(2S)-N-butyl-3-methyl- 2-(3-nonylimidazol-3-ium-1-yl)butanamide" }, { 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;(2S)-N-butyl-3-methyl- 2-(3-nonyl-1-imidazol-3-iumyl)butanamide" }, { 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;(2S)-N-b utyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butanamide" }, { 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;(2S)-N-butyl-3-methyl- 2-(3-nonylimidazol-3-ium-1-yl)butanamide" }, { 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;(2S)-N-butyl-3-methyl- 2-(3-nonylimidazol-3-ium-1-yl)butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-N-butyl-3-methyl-2-(3-nonylimidazol-3-ium-1-yl)butyra mide;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/C21H39N3O.C2F6NO4S2/c1-5-7-9-10-11-12-13-15-23-16 -17-24(18-23)20(19(3)4)21(25)22-14-8-6-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h 16-20H,5-15H2,1-4H3;/q;-1/p+1/t20-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZDOCVLNKALENJC-BDQAORGHSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "630.23443171" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H40F6N4O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "630.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC[N+]1=CN(C=C1)C(C(C)C)C(=O)NCCCC.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 "CCCCCCCCC[N+]1=CN(C=C1)[C@@H](C(C)C)C(=O)NCCCC.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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "630.23443171" } }, count { heavy-atom 40, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }