PC-Compounds ::= { { id { id cid 12040509 }, 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 }, 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, 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, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 9, 10, 15, 30, 11, 12, 15, 31, 30, 30, 30, 31, 31, 31, 22, 25, 26, 25, 28, 29, 17, 18, 32, 33, 19, 34, 35, 20, 36, 37, 21, 38, 39, 22, 40, 41, 23, 42, 43, 44, 45, 24, 46, 47, 27, 48, 49, 50, 28, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, 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 }, conformers { { x { { 119205, 10, -4 }, { 101885, 10, -4 }, { 136526, 10, -4 }, { 122866, 10, -4 }, { 132866, 10, -4 }, { 84564, 10, -4 }, { 88225, 10, -4 }, { 98225, 10, -4 }, { 114205, 10, -4 }, { 124205, 10, -4 }, { 96885, 10, -4 }, { 106885, 10, -4 }, { 48671, 10, -4 }, { 53671, 10, -4 }, { 110545, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 56761, 10, -4 }, { 4058, 10, -3 }, { 5369, 10, -4 }, { 43671, 10, -4 }, { 59549, 10, -4 }, { 127866, 10, -4 }, { 93225, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 62657, 10, -4 }, { 34684, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 40026, 10, -4 }, { 64564, 10, -4 }, { 63193, 10, -4 }, { 54533, 10, -4 } }, y { { 51932, 10, -4 }, { 51932, 10, -4 }, { 61932, 10, -4 }, { 65592, 10, -4 }, { 48272, 10, -4 }, { 61932, 10, -4 }, { 48272, 10, -4 }, { 65592, 10, -4 }, { 60592, 10, -4 }, { 43272, 10, -4 }, { 43272, 10, -4 }, { 60592, 10, -4 }, { 80369, 10, -4 }, { 95758, 10, -4 }, { 46932, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 55369, 10, -4 }, { 35369, 10, -4 }, { 65369, 10, -4 }, { 25369, 10, -4 }, { 70369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 86247, 10, -4 }, { 86247, 10, -4 }, { 5369, 10, -4 }, { 95758, 10, -4 }, { 103848, 10, -4 }, { 56932, 10, -4 }, { 56932, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 26195, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 84331, 10, -4 }, { 84331, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 100774, 10, -4 }, { 100204, 10, -4 }, { 108864, 10, -4 }, { 107492, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 26 }, aid2 { 25, 26, 25, 28, 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 { 533, 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 11 }, { 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 '00000371E07B39C06000000000000000000000000001600000000000 00000000000000018000001D04004000000800C102142F90170C1002A0001027647000802D1112 A00940001830008048020088001400000800028000211080800000000000000000000000000000 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-decyl-3-methyl-imida zol-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-decyl-3-methylimidaz ol-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-decyl-3-methylimidaz ol-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-decyl-3-methylimidaz ol-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-decyl-3-methyl-imida zol-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-decyl-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/C14H27N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-10-11-16-13-1 2-15(2)14-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h12-14H,3-11H2,1-2H3;/q+1;-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZYVGZWFCGPUVSH-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 "503.13471767" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H27F6N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "503.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCN1C=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 "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCN1C=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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 948, 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 "503.13471767" } }, count { heavy-atom 31, 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 } } }