PC-Compounds ::= { { id { id cid 11258643 }, 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 }, 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, 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, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 10, 15, 24, 11, 12, 15, 25, 24, 24, 24, 25, 25, 25, 16, 19, 20, 19, 21, 23, 17, 26, 27, 18, 28, 29, 22, 30, 31, 32, 21, 33, 34, 35, 36, 37, 38, 39, 40 }, 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, 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 }, 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 }, { 29379, 10, -4 }, { 34379, 10, -4 }, { 25981, 10, -4 }, { 29379, 10, -4 }, { 20719, 10, -4 }, { 20719, 10, -4 }, { 37469, 10, -4 }, { 21289, 10, -4 }, { 24379, 10, -4 }, { 12058, 10, -4 }, { 40257, 10, -4 }, { 43301, 10, -4 }, { 866, 10, -3 }, { 31499, 10, -4 }, { 35485, 10, -4 }, { 18598, 10, -4 }, { 14613, 10, -4 }, { 22839, 10, -4 }, { 26824, 10, -4 }, { 43366, 10, -4 }, { 15392, 10, -4 }, { 20734, 10, -4 }, { 8958, 10, -4 }, { 6689, 10, -4 }, { 15158, 10, -4 }, { 45273, 10, -4 }, { 43901, 10, -4 }, { 35241, 10, -4 } }, 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 }, { 7769, 10, -3 }, { 93078, 10, -4 }, { 366, 10, -3 }, { 6769, 10, -3 }, { 6269, 10, -3 }, { 5269, 10, -3 }, { 83568, 10, -4 }, { 83568, 10, -4 }, { 93078, 10, -4 }, { 4769, 10, -3 }, { 101168, 10, -4 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { 61864, 10, -4 }, { 68766, 10, -4 }, { 68516, 10, -4 }, { 61613, 10, -4 }, { 46864, 10, -4 }, { 53766, 10, -4 }, { 81652, 10, -4 }, { 81652, 10, -4 }, { 98094, 10, -4 }, { 53059, 10, -4 }, { 4459, 10, -3 }, { 4232, 10, -3 }, { 97524, 10, -4 }, { 106184, 10, -4 }, { 104813, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 20 }, aid2 { 19, 20, 19, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 467, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07339C06000000000000000000000000001600000000000 00000000000000018000001D04004000000800C102142F90170C1002A0001027647000802D1112 A00940001830008048000088001400000800028000200000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methyl-imida zol-3-ium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidaz ol-3-ium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidaz ol-3-ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methylimidaz ol-3-ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(trifluoromethylsulfonyl)azanide;1-butyl-3-methyl-imida zol-3-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-butyl-3-methyl-imidazol-3-ium;ditriflylazanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H15N2.C2F6NO4S2/c1-3-4-5-10-7-6-9(2)8-10;3-1(4, 5)14(10,11)9-15(12,13)2(6,7)8/h6-8H,3-5H2,1-2H3;/q+1;-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "INDFXCHYORWHLQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.04081729" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H15F6N3O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN1C=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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCN1C=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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 948, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "419.04081729" } }, count { heavy-atom 25, 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 } } }