PC-Compounds ::= { { id { id cid 44248948 }, 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 }, element { s, s, f, f, f, o, o, o, 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, h }, charge { { aid 9, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 7, 8, 19, 9, 10, 11, 24, 24, 24, 24, 43, 14, 18, 20, 15, 18, 21, 16, 25, 26, 17, 29, 30, 19, 27, 28, 22, 31, 32, 33, 34, 35, 21, 36, 37, 23, 38, 39, 40, 41, 42 }, order { single, double, double, single, single, double, double, 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, 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 }, conformers { { x { { 866, 10, -3 }, { 72469, 10, -4 }, { 8979, 10, -3 }, { 8613, 10, -3 }, { 7613, 10, -3 }, { 0, 10, 0 }, { 1366, 10, -3 }, { 366, 10, -3 }, { 63809, 10, -4 }, { 67469, 10, -4 }, { 77469, 10, -4 }, { 25981, 10, -4 }, { 30981, 10, -4 }, { 25981, 10, -4 }, { 36859, 10, -4 }, { 1732, 10, -3 }, { 32791, 10, -4 }, { 34071, 10, -4 }, { 1732, 10, -3 }, { 17891, 10, -4 }, { 20981, 10, -4 }, { 38669, 10, -4 }, { 34602, 10, -4 }, { 8113, 10, -3 }, { 28101, 10, -4 }, { 32087, 10, -4 }, { 152, 10, -2 }, { 11215, 10, -4 }, { 41166, 10, -4 }, { 41999, 10, -4 }, { 28484, 10, -4 }, { 27651, 10, -4 }, { 39968, 10, -4 }, { 19441, 10, -4 }, { 23426, 10, -4 }, { 11994, 10, -4 }, { 17336, 10, -4 }, { 42976, 10, -4 }, { 43809, 10, -4 }, { 40266, 10, -4 }, { 3208, 10, -3 }, { 28938, 10, -4 }, { 0, 10, 0 } }, y { { 112, 10, -2 }, { 45852, 10, -4 }, { 55852, 10, -4 }, { 42192, 10, -4 }, { 59512, 10, -4 }, { 62, 10, -2 }, { 254, 10, -3 }, { 1986, 10, -3 }, { 40852, 10, -4 }, { 54512, 10, -4 }, { 37192, 10, -4 }, { 412, 10, -2 }, { 56588, 10, -4 }, { 312, 10, -2 }, { 64679, 10, -4 }, { 262, 10, -2 }, { 73814, 10, -4 }, { 47078, 10, -4 }, { 162, 10, -2 }, { 47078, 10, -4 }, { 56588, 10, -4 }, { 81904, 10, -4 }, { 9104, 10, -3 }, { 50852, 10, -4 }, { 25374, 10, -4 }, { 32277, 10, -4 }, { 32026, 10, -4 }, { 25123, 10, -4 }, { 60219, 10, -4 }, { 68146, 10, -4 }, { 78274, 10, -4 }, { 70347, 10, -4 }, { 45162, 10, -4 }, { 10374, 10, -4 }, { 17277, 10, -4 }, { 45162, 10, -4 }, { 61604, 10, -4 }, { 77444, 10, -4 }, { 85371, 10, -4 }, { 93561, 10, -4 }, { 96704, 10, -4 }, { 88518, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 20 }, aid2 { 18, 20, 18, 21, 21 } } } } } }, 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 { 432, 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 9 }, { 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 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 '00000371E07339806000000000000000000000000001600000000000 00000000000000018000001D04000800000800C54214AF90170C1082A0001027647040802D1112 A00940001830008048000088001400000800028000200000000000000000000000000000000000 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 "3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonic acid;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 "3-(3-butyl-1-imidazol-1-iumyl)-1-propanesulfonic acid;trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonic acid;trifluoromethanesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonic acid;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 "3-(3-butylimidazol-1-ium-1-yl)propane-1-sulfonic acid;triflate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H18N2O3S.CHF3O3S/c1-2-3-5-11-7-8-12(10-11)6-4- 9-16(13,14)15;2-1(3,4)8(5,6)7/h7-8,10H,2-6,9H2,1H3;(H,5,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BQVUHCKXDHWRBQ-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 "396.06366316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H19F3N2O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "396.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C=C[N+](=C1)CCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C=C[N+](=C1)CCCS(=O)(=O)O.C(F)(F)(F)S(=O)(=O)[O-]" }, { 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 { 137, 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 "396.06366316" } }, 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 0, covalent-unit 2, tautomers -1 } } }