PC-Compounds ::= { { id { id cid 57483583 }, 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 }, element { s, f, f, f, o, o, o, n, n, 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 }, charge { { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 6, 7, 20, 20, 20, 20, 14, 11, 14, 16, 14, 17, 19, 11, 12, 21, 22, 23, 24, 13, 25, 26, 15, 27, 28, 18, 29, 30, 17, 31, 32, 33, 34, 35, 36, 37, 38 }, order { single, double, double, 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, 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 }, conformers { { x { { 65661, 10, -4 }, { 69819, 10, -4 }, { 77521, 10, -4 }, { 57958, 10, -4 }, { 63582, 10, -4 }, { 75442, 10, -4 }, { 55879, 10, -4 }, { 45981, 10, -4 }, { 50981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54071, 10, -4 }, { 2866, 10, -3 }, { 37891, 10, -4 }, { 40981, 10, -4 }, { 2, 10, 0 }, { 56859, 10, -4 }, { 6774, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 31994, 10, -4 }, { 37336, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 61874, 10, -4 }, { 60503, 10, -4 }, { 51843, 10, -4 } }, y { { 3767, 10, -4 }, { -15796, 10, -4 }, { -3935, 10, -4 }, { -8094, 10, -4 }, { 13548, 10, -4 }, { 5846, 10, -4 }, { 1688, 10, -4 }, { 10761, 10, -4 }, { 26149, 10, -4 }, { -4239, 10, -4 }, { 761, 10, -4 }, { -14239, 10, -4 }, { -19239, 10, -4 }, { 16639, 10, -4 }, { -29239, 10, -4 }, { 16639, 10, -4 }, { 26149, 10, -4 }, { -34239, 10, -4 }, { 34239, 10, -4 }, { -6015, 10, -4 }, { 1587, 10, -4 }, { -5316, 10, -4 }, { -5065, 10, -4 }, { 1837, 10, -4 }, { -20065, 10, -4 }, { -13163, 10, -4 }, { -13413, 10, -4 }, { -20316, 10, -4 }, { -35065, 10, -4 }, { -28163, 10, -4 }, { 14723, 10, -4 }, { 31165, 10, -4 }, { -2887, 10, -3 }, { -37339, 10, -4 }, { -39609, 10, -4 }, { 30595, 10, -4 }, { 39255, 10, -4 }, { 37884, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 16 }, aid2 { 14, 16, 14, 17, 17 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 395, 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 6 }, { 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 7 }, { 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 '00000371E07331804000000000000000000000000001600000000000 00000000000000018000001F04000000000800C102142F90170C1002A0001027647000802D1112 A00940001830008048020088001400000800028000211000000000000000000000000000000000 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-hexyl-3-methyl-imidazol-3-ium-2-yl) trifluoromethanesulfonate" }, { 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 "trifluoromethanesulfonic acid (1-hexyl-3-methyl-2-imidazol-3-iumyl) ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-hexyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-hexyl-3-methylimidazol-3-ium-2-yl) trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(1-hexyl-3-methyl-imidazol-3-ium-2-yl) tris(fluoranyl)methanesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "trifluoromethanesulfonic acid (1-hexyl-3-methyl-imidazol-3-ium-2-yl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H18F3N2O3S/c1-3-4-5-6-7-16-9-8-15(2)10(16)19-2 0(17,18)11(12,13)14/h8-9H,3-7H2,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RSOJHFHDYVUYOQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.09902310" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H18F3N2O3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C=C[N+](=C1OS(=O)(=O)C(F)(F)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCN1C=C[N+](=C1OS(=O)(=O)C(F)(F)F)C" }, { 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 { 606, 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 "315.09902310" } }, count { heavy-atom 20, 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 1, tautomers -1 } } }