PC-Compounds ::= { { id { id cid 177288 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { s, o, o, o, o, o, o, n, n, n, n, c, c, c, c, 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, h, h, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 18, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 32 }, aid2 { 4, 5, 6, 7, 17, 21, 32, 15, 17, 22, 19, 21, 23, 26, 27, 29, 26, 28, 30, 13, 14, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 17, 41, 42, 19, 20, 43, 44, 45, 46, 21, 47, 48, 24, 49, 25, 50, 51, 52, 53, 54, 55, 28, 56, 57, 58, 59, 60, 31, 61, 62, 63, 64, 65, 66 }, order { single, single, double, double, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 866, 10, -3 }, { 5135, 10, -3 }, { 136629, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 68178, 10, -4 }, { 119029, 10, -4 }, { 72242, 10, -4 }, { 67242, 10, -4 }, { 73178, 10, -4 }, { 79413, 10, -4 }, { 63178, 10, -4 }, { 77188, 10, -4 }, { 56943, 10, -4 }, { 59168, 10, -4 }, { 114029, 10, -4 }, { 110938, 10, -4 }, { 124029, 10, -4 }, { 127119, 10, -4 }, { 68178, 10, -4 }, { 119029, 10, -4 }, { 76838, 10, -4 }, { 110368, 10, -4 }, { 75333, 10, -4 }, { 62242, 10, -4 }, { 59152, 10, -4 }, { 7812, 10, -3 }, { 67242, 10, -4 }, { 58582, 10, -4 }, { 25981, 10, -4 }, { 78764, 10, -4 }, { 71798, 10, -4 }, { 84999, 10, -4 }, { 83279, 10, -4 }, { 64558, 10, -4 }, { 57592, 10, -4 }, { 78567, 10, -4 }, { 83388, 10, -4 }, { 53078, 10, -4 }, { 51357, 10, -4 }, { 114677, 10, -4 }, { 107964, 10, -4 }, { 105274, 10, -4 }, { 107838, 10, -4 }, { 130093, 10, -4 }, { 123381, 10, -4 }, { 62809, 10, -4 }, { 124398, 10, -4 }, { 76838, 10, -4 }, { 82208, 10, -4 }, { 104999, 10, -4 }, { 110368, 10, -4 }, { 81229, 10, -4 }, { 58598, 10, -4 }, { 53256, 10, -4 }, { 83136, 10, -4 }, { 81765, 10, -4 }, { 73104, 10, -4 }, { 72612, 10, -4 }, { 53213, 10, -4 }, { 58582, 10, -4 }, { 22881, 10, -4 }, { 3135, 10, -3 }, { 29081, 10, -4 } }, y { { 59423, 10, -4 }, { 19304, 10, -4 }, { 62033, 10, -4 }, { 64423, 10, -4 }, { 54423, 10, -4 }, { 68083, 10, -4 }, { 50762, 10, -4 }, { 212, 10, -2 }, { 59246, 10, -4 }, { 105739, 10, -4 }, { 90351, 10, -4 }, { 43106, 10, -4 }, { 35288, 10, -4 }, { 43106, 10, -4 }, { 25539, 10, -4 }, { 35288, 10, -4 }, { 25539, 10, -4 }, { 74634, 10, -4 }, { 65123, 10, -4 }, { 74634, 10, -4 }, { 65123, 10, -4 }, { 112, 10, -2 }, { 49246, 10, -4 }, { 62, 10, -2 }, { 44246, 10, -4 }, { 96229, 10, -4 }, { 105739, 10, -4 }, { 96229, 10, -4 }, { 11383, 10, -3 }, { 80351, 10, -4 }, { 75351, 10, -4 }, { 59423, 10, -4 }, { 45796, 10, -4 }, { 49151, 10, -4 }, { 32598, 10, -4 }, { 40136, 10, -4 }, { 49151, 10, -4 }, { 45796, 10, -4 }, { 19494, 10, -4 }, { 25539, 10, -4 }, { 40136, 10, -4 }, { 32598, 10, -4 }, { 808, 10, -2 }, { 75923, 10, -4 }, { 67645, 10, -4 }, { 59754, 10, -4 }, { 75923, 10, -4 }, { 808, 10, -2 }, { 81, 10, -2 }, { 46146, 10, -4 }, { 0, 10, 0 }, { 93, 10, -2 }, { 47345, 10, -4 }, { 38046, 10, -4 }, { 94313, 10, -4 }, { 110755, 10, -4 }, { 94313, 10, -4 }, { 110185, 10, -4 }, { 118845, 10, -4 }, { 117474, 10, -4 }, { 77251, 10, -4 }, { 78451, 10, -4 }, { 69151, 10, -4 }, { 54053, 10, -4 }, { 56323, 10, -4 }, { 64792, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 27 }, aid2 { 26, 27, 26, 28, 28 } } } } } }, charge 0, 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 { 443, 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 6 }, { 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 3 }, { 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 '00000371F07BB800400000000000000000000000000162C000000000 00000580000000018000001E00000000000800C182062F90170C1000A8001137743000802D1112 A00940011830008048120088001400000806028000211C08000000000000000000000000000000 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 "methyl sulfate;1-methyl-3-vinyl-imidazol-1-ium;1-vinylazepan-2-one;1-vinylpyrrolidin -2-one" }, { 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-ethenyl-2-azepanone;1-ethenyl-3-methylimidazol-3-ium;1-e thenyl-2-pyrrolidinone;methyl sulfate" }, { 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-ethenylazepan-2-one;1-ethenyl-3-methylimidazol-3-ium;1-e thenylpyrrolidin-2-one;methyl sulfate" }, { 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-ethenylazepan-2-one;1-ethenyl-3-methylimidazol-3-ium;1-e thenylpyrrolidin-2-one;methyl sulfate" }, { 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-ethenylazepan-2-one;1-ethenyl-3-methyl-imidazol-3-ium;1- ethenylpyrrolidin-2-one;methyl sulfate" }, { 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 "methyl sulfate;1-methyl-3-vinyl-imidazol-1-ium;1-vinylazepan-2-one;1-vinyl-2-pyrroli done" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C8H13NO.C6H9N2.C6H9NO.CH4O4S/c1-2-9-7-5-3-4-6-8(9 )10;1-3-8-5-4-7(2)6-8;1-2-7-5-3-4-6(7)8;1-5-6(2,3)4/h2H,1,3-7H2;3-6H,1H2,2H3;2 H,1,3-5H2;1H3,(H,2,3,4)/q;+1;;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BYEUGKXDVZGBLP-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "470.21990599" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H34N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "470.6" }, { 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)C=C.COS(=O)(=O)[O-].C=CN1CCCCCC1=O.C=CN1CCC C1=O" }, { 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)C=C.COS(=O)(=O)[O-].C=CN1CCCCCC1=O.C=CN1CCC C1=O" }, { 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 { 124, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "470.21990599" } }, count { heavy-atom 32, 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 4, tautomers -1 } } }