PC-Compounds ::= { { id { id cid 11564142 }, 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 }, element { n, n, 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, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 12, 14, 16, 13, 15, 17, 14, 18, 20, 15, 19, 21, 6, 7, 22, 23, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 41, 18, 42, 19, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, double, 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, double, single, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 45772, 10, -4 }, { 89073, 10, -4 }, { 29945, 10, -4 }, { 94073, 10, -4 }, { 71753, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 63092, 10, -4 }, { 80413, 10, -4 }, { 54432, 10, -4 }, { 80413, 10, -4 }, { 54432, 10, -4 }, { 89073, 10, -4 }, { 36636, 10, -4 }, { 97163, 10, -4 }, { 44727, 10, -4 }, { 80983, 10, -4 }, { 34945, 10, -4 }, { 84073, 10, -4 }, { 2, 10, 0 }, { 99951, 10, -4 }, { 73873, 10, -4 }, { 77859, 10, -4 }, { 60972, 10, -4 }, { 56987, 10, -4 }, { 69632, 10, -4 }, { 65647, 10, -4 }, { 65213, 10, -4 }, { 69198, 10, -4 }, { 82534, 10, -4 }, { 86519, 10, -4 }, { 52312, 10, -4 }, { 48326, 10, -4 }, { 78292, 10, -4 }, { 74307, 10, -4 }, { 56553, 10, -4 }, { 60538, 10, -4 }, { 91194, 10, -4 }, { 95179, 10, -4 }, { 35348, 10, -4 }, { 10306, 10, -3 }, { 49334, 10, -4 }, { 75086, 10, -4 }, { 32424, 10, -4 }, { 80429, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 104967, 10, -4 }, { 103595, 10, -4 }, { 94935, 10, -4 } }, y { { -43227, 10, -4 }, { 31773, 10, -4 }, { -46591, 10, -4 }, { 47161, 10, -4 }, { -8227, 10, -4 }, { -13227, 10, -4 }, { 1773, 10, -4 }, { -23227, 10, -4 }, { 6773, 10, -4 }, { -28227, 10, -4 }, { 16773, 10, -4 }, { -38227, 10, -4 }, { 21773, 10, -4 }, { -3916, 10, -3 }, { 37651, 10, -4 }, { -53172, 10, -4 }, { 37651, 10, -4 }, { -55252, 10, -4 }, { 47161, 10, -4 }, { -45546, 10, -4 }, { 55252, 10, -4 }, { -14053, 10, -4 }, { -7151, 10, -4 }, { -7401, 10, -4 }, { -14304, 10, -4 }, { 7599, 10, -4 }, { 696, 10, -4 }, { -29053, 10, -4 }, { -22151, 10, -4 }, { 947, 10, -4 }, { 7849, 10, -4 }, { -22401, 10, -4 }, { -29304, 10, -4 }, { 22599, 10, -4 }, { 15696, 10, -4 }, { -44053, 10, -4 }, { -3715, 10, -3 }, { 15947, 10, -4 }, { 22849, 10, -4 }, { -33095, 10, -4 }, { 35735, 10, -4 }, { -57321, 10, -4 }, { 35735, 10, -4 }, { -60915, 10, -4 }, { 52177, 10, -4 }, { -3938, 10, -3 }, { -44898, 10, -4 }, { -51712, 10, -4 }, { 51607, 10, -4 }, { 60267, 10, -4 }, { 58896, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 16, 17 }, aid2 { 14, 16, 15, 17, 14, 18, 15, 19, 18, 19 } } } } } }, charge 2, 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 { 246, 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 10 }, { 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 '00000371E07B8000000000000000000000000000000162C000000000 0000000000000001E000001C00000000000800C102042F90170C1000A0001027640000802D1112 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-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol- 1-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-methyl-3-[9-(3-methyl-1-imidazol-3-iumyl)nonyl]imidazol- 1-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-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol- 1-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-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol- 1-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-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol- 1-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-methyl-3-[9-(3-methylimidazol-3-ium-1-yl)nonyl]imidazol- 1-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/C17H30N4/c1-18-12-14-20(16-18)10-8-6-4-3-5-7-9-11 -21-15-13-19(2)17-21/h12-17H,3-11H2,1-2H3/q+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XLTQDDKXZZAPHI-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "290.24704697" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H30N4+2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "290.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+]1=CN(C=C1)CCCCCCCCCN2C=C[N+](=C2)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+]1=CN(C=C1)CCCCCCCCCN2C=C[N+](=C2)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 { 176, 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 "290.24704697" } }, count { heavy-atom 21, 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 } } }