PC-Compounds ::= { { id { id cid 2734226 }, 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 { n, n, 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, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 16 }, aid2 { 9, 12, 13, 12, 15, 16, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 29, 30, 11, 31, 32, 14, 33, 34, 35, 15, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 { { 63301, 10, -4 }, { 68301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71391, 10, -4 }, { 55211, 10, -4 }, { 2, 10, 0 }, { 58301, 10, -4 }, { 74179, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 77288, 10, -4 }, { 49315, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 54657, 10, -4 }, { 79195, 10, -4 }, { 77823, 10, -4 }, { 69163, 10, -4 } }, y { { 25761, 10, -4 }, { 41149, 10, -4 }, { -4239, 10, -4 }, { -14239, 10, -4 }, { 761, 10, -4 }, { -19239, 10, -4 }, { 10761, 10, -4 }, { -29239, 10, -4 }, { 15761, 10, -4 }, { -34239, 10, -4 }, { -44239, 10, -4 }, { 31639, 10, -4 }, { 31639, 10, -4 }, { -49239, 10, -4 }, { 41149, 10, -4 }, { 49239, 10, -4 }, { 1587, 10, -4 }, { -5316, 10, -4 }, { -20065, 10, -4 }, { -13163, 10, -4 }, { -5065, 10, -4 }, { 1837, 10, -4 }, { -13413, 10, -4 }, { -20316, 10, -4 }, { 16587, 10, -4 }, { 9684, 10, -4 }, { -35065, 10, -4 }, { -28163, 10, -4 }, { 9935, 10, -4 }, { 16837, 10, -4 }, { -28413, 10, -4 }, { -35316, 10, -4 }, { -50065, 10, -4 }, { -43163, 10, -4 }, { 29723, 10, -4 }, { 29723, 10, -4 }, { -4387, 10, -3 }, { -52339, 10, -4 }, { -54609, 10, -4 }, { 46165, 10, -4 }, { 45595, 10, -4 }, { 54255, 10, -4 }, { 52884, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 13 }, aid2 { 12, 13, 12, 15, 15 } } } } } }, charge 1, 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 { 159, 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 0 }, { 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 9 }, { 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 '00000371E07300000000000000000000000000000001600000000000 00000000000000018000001C00000000000800C102042F90170C1000A0001027640000802D1112 A00940001830008048020088001400000800028000211080800000000000000000000000000000 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 "1-decyl-3-methyl-imidazol-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 "1-decyl-3-methylimidazol-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 "1-decyl-3-methylimidazol-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 "1-decyl-3-methylimidazol-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 "1-decyl-3-methyl-imidazol-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-decyl-3-methyl-imidazol-3-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H27N2/c1-3-4-5-6-7-8-9-10-11-16-13-12-15(2)14- 16/h12-14H,3-11H2,1-2H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LDVVBLGHGCHZBJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "223.217423870" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H27N2+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "223.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCN1C=C[N+](=C1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCN1C=C[N+](=C1)C" }, { 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 { 88, 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 "223.217423870" } }, count { heavy-atom 16, 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 } } }