PC-Compounds ::= { { id { id cid 16107936 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 26, value 2 }, { aid 27, value 2 }, { aid 28, value 2 }, { aid 29, value 2 }, { aid 32, value 2 }, { aid 33, value 2 }, { aid 34, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 37, value 2 } }, 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, 17, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 10, 15, 23, 11, 12, 15, 24, 23, 23, 23, 24, 24, 24, 16, 17, 19, 16, 18, 20, 25, 21, 26, 27, 22, 28, 29, 20, 30, 31, 32, 33, 34, 35, 36, 37 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 34641, 10, -4 }, { 1732, 10, -3 }, { 51962, 10, -4 }, { 38301, 10, -4 }, { 48301, 10, -4 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 29641, 10, -4 }, { 39641, 10, -4 }, { 1232, 10, -3 }, { 2232, 10, -3 }, { 22088, 10, -4 }, { 27088, 10, -4 }, { 25981, 10, -4 }, { 30178, 10, -4 }, { 22088, 10, -4 }, { 32966, 10, -4 }, { 13998, 10, -4 }, { 17088, 10, -4 }, { 22088, 10, -4 }, { 38844, 10, -4 }, { 43301, 10, -4 }, { 866, 10, -3 }, { 36075, 10, -4 }, { 15888, 10, -4 }, { 28288, 10, -4 }, { 2795, 10, -3 }, { 37982, 10, -4 }, { 8102, 10, -4 }, { 13444, 10, -4 }, { 22088, 10, -4 }, { 15888, 10, -4 }, { 28288, 10, -4 }, { 42488, 10, -4 }, { 33828, 10, -4 }, { 4386, 10, -3 } }, y { { 866, 10, -3 }, { 866, 10, -3 }, { 1866, 10, -3 }, { 2232, 10, -3 }, { 5, 10, -1 }, { 1866, 10, -3 }, { 5, 10, -1 }, { 2232, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1732, 10, -3 }, { 6852, 10, -3 }, { 83909, 10, -4 }, { 366, 10, -3 }, { 74398, 10, -4 }, { 5852, 10, -3 }, { 91999, 10, -4 }, { 74398, 10, -4 }, { 83909, 10, -4 }, { 4852, 10, -3 }, { 100089, 10, -4 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { 72482, 10, -4 }, { 5852, 10, -3 }, { 5852, 10, -3 }, { 95643, 10, -4 }, { 88355, 10, -4 }, { 72482, 10, -4 }, { 88925, 10, -4 }, { 4232, 10, -3 }, { 4852, 10, -3 }, { 4852, 10, -3 }, { 105105, 10, -4 }, { 103734, 10, -4 }, { 96445, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 19 }, aid2 { 16, 19, 16, 20, 20 } } } } } }, 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 { 447, 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 4 }, { 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 '00000371C07339C06000000000000000000000000001600000000000 00000000000000018000001D04004000000000C102142F90170C1002A0001027647000802D1112 A00940001830008048000008001000000800028000200000000000000000000000000000000000 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 "1,3-bis(1,1,2,2,2-pentadeuterioethyl)imidazol-1-ium;bis(tr ifluoromethylsulfonyl)azanide" }, { 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 "1,3-bis(1,1,2,2,2-pentadeuterioethyl)imidazol-1-ium;bis(tr ifluoromethylsulfonyl)azanide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-bis(1,1,2,2,2-pentadeuterioethyl)imidazol-1-ium;bis(tr ifluoromethylsulfonyl)azanide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-bis(1,1,2,2,2-pentadeuterioethyl)imidazol-1-ium;bis(tr ifluoromethylsulfonyl)azanide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-bis(1,1,2,2,2-pentadeuterioethyl)imidazol-1-ium;bis(tr ifluoromethylsulfonyl)azanide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-bis(1,1,2,2,2-pentadeuterioethyl)imidazol-1-ium;ditrif lylazanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H13N2.C2F6NO4S2/c1-3-8-5-6-9(4-2)7-8;3-1(4,5)14 (10,11)9-15(12,13)2(6,7)8/h5-7H,3-4H2,1-2H3;/q+1;-1/i1D3,2D3,3D2,4D2;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YBAIOLBOVJMROS-MFMGRUKYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.08793468" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H13F6N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN1C=C[N+](=C1)CC.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 "[2H]C([2H])([2H])C([2H])([2H])N1C=C[N+](=C1)C([2H])([2H])C ([2H])([2H])[2H].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 "415.08793468" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 10, covalent-unit 2, tautomers -1 } } }