PC-Compounds ::= { { id { id cid 66559511 }, 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 }, element { s, s, f, f, f, f, f, f, o, o, o, o, n, n, c, 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 }, charge { { aid 13, value 1 }, { aid 14, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29 }, aid2 { 9, 10, 14, 30, 11, 12, 14, 31, 30, 30, 30, 31, 31, 31, 15, 16, 21, 17, 32, 33, 18, 34, 35, 19, 36, 37, 20, 38, 39, 23, 40, 41, 22, 25, 22, 42, 26, 24, 43, 44, 29, 45, 46, 27, 47, 28, 48, 28, 49, 50, 51, 52, 53 }, order { double, double, single, single, double, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 57665, 10, -4 }, { 40344, 10, -4 }, { 74985, 10, -4 }, { 61325, 10, -4 }, { 71325, 10, -4 }, { 23024, 10, -4 }, { 26684, 10, -4 }, { 36684, 10, -4 }, { 52665, 10, -4 }, { 62665, 10, -4 }, { 35344, 10, -4 }, { 45344, 10, -4 }, { 40678, 10, -4 }, { 49004, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 32018, 10, -4 }, { 66659, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 75319, 10, -4 }, { 83979, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 9264, 10, -3 }, { 66325, 10, -4 }, { 31684, 10, -4 }, { 45353, 10, -4 }, { 53324, 10, -4 }, { 46784, 10, -4 }, { 42798, 10, -4 }, { 61984, 10, -4 }, { 54013, 10, -4 }, { 36003, 10, -4 }, { 28032, 10, -4 }, { 62673, 10, -4 }, { 70644, 10, -4 }, { 32018, 10, -4 }, { 79304, 10, -4 }, { 71334, 10, -4 }, { 79994, 10, -4 }, { 87964, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 9574, 10, -3 }, { 98009, 10, -4 }, { 8954, 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 }, { 54001, 10, -4 }, { 366, 10, -3 }, { 49001, 10, -4 }, { 64001, 10, -4 }, { 54001, 10, -4 }, { 69001, 10, -4 }, { 49001, 10, -4 }, { 64001, 10, -4 }, { 49001, 10, -4 }, { 54001, 10, -4 }, { 54001, 10, -4 }, { 49001, 10, -4 }, { 69348, 10, -4 }, { 48654, 10, -4 }, { 64209, 10, -4 }, { 53793, 10, -4 }, { 54001, 10, -4 }, { 1366, 10, -3 }, { 1366, 10, -3 }, { 44252, 10, -4 }, { 44252, 10, -4 }, { 62924, 10, -4 }, { 69827, 10, -4 }, { 5875, 10, -3 }, { 5875, 10, -3 }, { 7375, 10, -3 }, { 7375, 10, -3 }, { 44252, 10, -4 }, { 44252, 10, -4 }, { 42801, 10, -4 }, { 5875, 10, -3 }, { 5875, 10, -3 }, { 44252, 10, -4 }, { 44252, 10, -4 }, { 75547, 10, -4 }, { 42455, 10, -4 }, { 6733, 10, -3 }, { 50672, 10, -4 }, { 48632, 10, -4 }, { 57101, 10, -4 }, { 5937, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 20, 20, 22, 25, 26, 27 }, aid2 { 22, 25, 26, 27, 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 { 605, 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 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 '00000371E07B39C06000000000000000000000000000000000003040 00000000000000810000001D04004000000C00C11814320083000002A002306304700200002000 000888002800980820A28091118420002080008888071080800E80000000001000000000000000 200000000000000000'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;2-hexyl-3,4-dihydroiso quinolin-2-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;2-hexyl-3,4-dihydroiso quinolin-2-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;2-hexyl-3,4-dihydroiso quinolin-2-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;2-hexyl-3,4-dihydroiso quinolin-2-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;2-hexyl-3,4-dihydroiso quinolin-2-ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ditriflylazanide;2-hexyl-3,4-dihydroisoquinolin-2-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H22N.C2F6NO4S2/c1-2-3-4-7-11-16-12-10-14-8-5-6 -9-15(14)13-16;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h5-6,8-9,13H,2-4,7,10-12H2, 1H3;/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 "FDUBIFGEJJIEPD-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 "496.09251851" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H22F6N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC[N+]1=CC2=CC=CC=C2CC1.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 "CCCCCC[N+]1=CC2=CC=CC=C2CC1.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 { 89, 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 "496.09251851" } }, 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 } } }