PC-Compounds ::= { { id { id cid 70621959 }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, element { cl, mg, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, 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, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 2 }, { aid 3, value -1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 44, 44, 44, 45, 45, 45, 46, 46, 47 }, aid2 { 125, 42, 43, 42, 43, 44, 47, 122, 10, 12, 48, 49, 11, 13, 50, 51, 14, 52, 53, 15, 54, 55, 16, 56, 57, 17, 58, 59, 18, 60, 61, 19, 62, 63, 20, 64, 65, 21, 66, 67, 22, 68, 69, 23, 70, 71, 24, 72, 73, 25, 74, 75, 26, 76, 77, 27, 78, 79, 28, 80, 81, 29, 82, 83, 30, 84, 85, 31, 86, 87, 32, 88, 89, 33, 90, 91, 34, 92, 93, 35, 94, 95, 36, 96, 97, 37, 98, 99, 38, 100, 101, 39, 102, 103, 40, 104, 105, 41, 106, 107, 42, 108, 109, 43, 110, 111, 112, 113, 114, 115, 116, 117, 45, 118, 119, 46, 120, 121, 47, 123, 124 }, order { single, single, single, double, 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, 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, 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, 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 } }, 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, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125 }, conformers { { x { { 164914, 10, -4 }, { 169914, 10, -4 }, { 178574, 10, -4 }, { 161254, 10, -4 }, { 187235, 10, -4 }, { 152594, 10, -4 }, { 17003, 10, -3 }, { 265177, 10, -4 }, { 74651, 10, -4 }, { 256517, 10, -4 }, { 83312, 10, -4 }, { 273837, 10, -4 }, { 65991, 10, -4 }, { 247856, 10, -4 }, { 91972, 10, -4 }, { 282498, 10, -4 }, { 57331, 10, -4 }, { 239196, 10, -4 }, { 100632, 10, -4 }, { 291158, 10, -4 }, { 48671, 10, -4 }, { 230536, 10, -4 }, { 109292, 10, -4 }, { 299818, 10, -4 }, { 4001, 10, -3 }, { 221876, 10, -4 }, { 117953, 10, -4 }, { 308478, 10, -4 }, { 3135, 10, -3 }, { 213215, 10, -4 }, { 126613, 10, -4 }, { 317139, 10, -4 }, { 2269, 10, -3 }, { 204555, 10, -4 }, { 135273, 10, -4 }, { 325799, 10, -4 }, { 1403, 10, -3 }, { 195895, 10, -4 }, { 143933, 10, -4 }, { 334459, 10, -4 }, { 5369, 10, -4 }, { 187235, 10, -4 }, { 152594, 10, -4 }, { 178121, 10, -4 }, { 17503, 10, -3 }, { 16503, 10, -3 }, { 16194, 10, -3 }, { 269162, 10, -4 }, { 261192, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 252531, 10, -4 }, { 260502, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 269852, 10, -4 }, { 277823, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 251842, 10, -4 }, { 243871, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 286483, 10, -4 }, { 278512, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 235211, 10, -4 }, { 243182, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 287172, 10, -4 }, { 295143, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 234521, 10, -4 }, { 226551, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 303803, 10, -4 }, { 295833, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 21789, 10, -3 }, { 225861, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 304493, 10, -4 }, { 312464, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 217201, 10, -4 }, { 20923, 10, -3 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 321124, 10, -4 }, { 313153, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 20057, 10, -3 }, { 20854, 10, -3 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 321813, 10, -4 }, { 329784, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 19988, 10, -3 }, { 19191, 10, -3 }, { 147919, 10, -4 }, { 139948, 10, -4 }, { 337559, 10, -4 }, { 339828, 10, -4 }, { 331359, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 181221, 10, -4 }, { 183785, 10, -4 }, { 181095, 10, -4 }, { 174382, 10, -4 }, { 17003, 10, -3 }, { 161386, 10, -4 }, { 156044, 10, -4 }, { 174914, 10, -4 } }, y { { 0, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 71569, 10, -4 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 77447, 10, -4 }, { 86958, 10, -4 }, { 86958, 10, -4 }, { 77447, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { 72078, 10, -4 }, { 79969, 10, -4 }, { 88247, 10, -4 }, { 93124, 10, -4 }, { 65369, 10, -4 }, { 91974, 10, -4 }, { 75531, 10, -4 }, { 0, 10, 0 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 244, 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 5 }, { 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 2 }, { 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 30 }, { 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 '00000371F07E38000400200000000000000000000001000000000000 00000000000000000000001E00100000000800C18004020802C00000880020D648000000002002 0008008108000800001200010004000004100000000188C8A08000000000000000000000000000 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 "magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochlori de" }, { 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 "magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochlori de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydr ochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochlori de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2,3-dihydro-1H-pyrrole;octadecanoate;hydrochlori de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "magnesium;2-pyrroline;stearate;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C18H36O2.C4H7N.ClH.Mg/c2*1-2-3-4-5-6-7-8-9-10-11 -12-13-14-15-16-17-18(19)20;1-2-4-5-3-1;;/h2*2-17H2,1H3,(H,19,20);1,3,5H,2,4H2 ;1H;/q;;;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HZLRNSKXGIZCSW-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "695.5469794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C40H78ClMgNO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "696.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].C1CN C=C1.[Mg+2].Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].C1CN C=C1.[Mg+2].Cl" }, { 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 { 923, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "695.5469794" } }, count { heavy-atom 47, 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 5, tautomers -1 } } }