PC-Compounds ::= { { id { id cid 44828487 }, 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 }, element { s, s, mg, o, o, o, o, o, o, n, 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, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 3, value 2 }, { aid 4, value -1 }, { aid 5, value -1 }, { aid 10, value -1 }, { aid 15, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 19, 19, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 32, 32, 34, 34, 35, 35, 36, 37, 37, 37, 38, 39, 39, 40, 41, 41, 41, 42, 42, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49 }, aid2 { 4, 16, 21, 5, 18, 24, 4, 5, 10, 15, 30, 44, 33, 46, 36, 48, 38, 49, 18, 19, 16, 20, 18, 22, 28, 40, 31, 43, 16, 17, 50, 20, 23, 22, 26, 25, 28, 51, 52, 29, 27, 53, 31, 54, 55, 30, 56, 32, 57, 30, 58, 34, 33, 59, 35, 33, 60, 36, 37, 38, 41, 39, 61, 62, 63, 42, 40, 45, 64, 65, 66, 67, 43, 47, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86 }, order { single, single, single, single, single, single, ionic, ionic, ionic, ionic, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, 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, single, single, single, single, single, 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, 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 }, conformers { { x { { 79679, 10, -4 }, { 69679, 10, -4 }, { 74679, 10, -4 }, { 82769, 10, -4 }, { 66589, 10, -4 }, { 26726, 10, -4 }, { 122631, 10, -4 }, { 89178, 10, -4 }, { 6018, 10, -3 }, { 82769, 10, -4 }, { 61621, 10, -4 }, { 87736, 10, -4 }, { 71544, 10, -4 }, { 77814, 10, -4 }, { 66589, 10, -4 }, { 69679, 10, -4 }, { 56648, 10, -4 }, { 79679, 10, -4 }, { 9271, 10, -3 }, { 53584, 10, -4 }, { 85557, 10, -4 }, { 95773, 10, -4 }, { 49832, 10, -4 }, { 63801, 10, -4 }, { 43492, 10, -4 }, { 99526, 10, -4 }, { 39689, 10, -4 }, { 81489, 10, -4 }, { 105865, 10, -4 }, { 36498, 10, -4 }, { 67868, 10, -4 }, { 109668, 10, -4 }, { 11286, 10, -3 }, { 87367, 10, -4 }, { 6199, 10, -3 }, { 833, 10, -2 }, { 97312, 10, -4 }, { 66058, 10, -4 }, { 73354, 10, -4 }, { 67477, 10, -4 }, { 52045, 10, -4 }, { 76003, 10, -4 }, { 81881, 10, -4 }, { 2, 10, 0 }, { 69287, 10, -4 }, { 129358, 10, -4 }, { 8007, 10, -3 }, { 8511, 10, -3 }, { 64247, 10, -4 }, { 64673, 10, -4 }, { 89864, 10, -4 }, { 90697, 10, -4 }, { 51811, 10, -4 }, { 59494, 10, -4 }, { 58661, 10, -4 }, { 4165, 10, -3 }, { 97547, 10, -4 }, { 35554, 10, -4 }, { 107708, 10, -4 }, { 113803, 10, -4 }, { 96664, 10, -4 }, { 103478, 10, -4 }, { 9796, 10, -3 }, { 61311, 10, -4 }, { 52693, 10, -4 }, { 45879, 10, -4 }, { 51397, 10, -4 }, { 88047, 10, -4 }, { 15412, 10, -4 }, { 1583, 10, -3 }, { 24588, 10, -4 }, { 74951, 10, -4 }, { 66765, 10, -4 }, { 63623, 10, -4 }, { 133945, 10, -4 }, { 133528, 10, -4 }, { 12477, 10, -3 }, { 74406, 10, -4 }, { 82592, 10, -4 }, { 85734, 10, -4 }, { 90774, 10, -4 }, { 82588, 10, -4 }, { 79446, 10, -4 }, { 58583, 10, -4 }, { 66769, 10, -4 }, { 69911, 10, -4 } }, y { { 15388, 10, -4 }, { -15388, 10, -4 }, { 0, 10, 0 }, { 5878, 10, -4 }, { -5878, 10, -4 }, { 12168, 10, -4 }, { -12168, 10, -4 }, { 5793, 10, -3 }, { -5793, 10, -3 }, { -5878, 10, -4 }, { 21211, 10, -4 }, { -21211, 10, -4 }, { 33659, 10, -4 }, { -33659, 10, -4 }, { 5878, 10, -4 }, { 15388, 10, -4 }, { 5904, 10, -4 }, { -15388, 10, -4 }, { -5904, 10, -4 }, { 15361, 10, -4 }, { 23479, 10, -4 }, { -15361, 10, -4 }, { -1891, 10, -4 }, { -23479, 10, -4 }, { 17678, 10, -4 }, { 1891, 10, -4 }, { 192, 10, -4 }, { 32614, 10, -4 }, { -17678, 10, -4 }, { 10043, 10, -4 }, { -32614, 10, -4 }, { -192, 10, -4 }, { -10043, 10, -4 }, { 40704, 10, -4 }, { -40704, 10, -4 }, { 4984, 10, -3 }, { 39659, 10, -4 }, { -4984, 10, -3 }, { 50885, 10, -4 }, { 42795, 10, -4 }, { -39659, 10, -4 }, { -50885, 10, -4 }, { -42795, 10, -4 }, { 4768, 10, -4 }, { 6002, 10, -3 }, { -4768, 10, -4 }, { -6002, 10, -3 }, { 67065, 10, -4 }, { -67065, 10, -4 }, { -19, 10, -4 }, { 19019, 10, -4 }, { 26946, 10, -4 }, { -7767, 10, -4 }, { -19019, 10, -4 }, { -26946, 10, -4 }, { 23598, 10, -4 }, { 7767, 10, -4 }, { -4428, 10, -4 }, { -23598, 10, -4 }, { 4428, 10, -4 }, { 33493, 10, -4 }, { 39011, 10, -4 }, { 45825, 10, -4 }, { 43443, 10, -4 }, { -33493, 10, -4 }, { -39011, 10, -4 }, { -45825, 10, -4 }, { -43443, 10, -4 }, { 8939, 10, -4 }, { 18, 10, -3 }, { 598, 10, -4 }, { 62542, 10, -4 }, { 65684, 10, -4 }, { 57499, 10, -4 }, { -8939, 10, -4 }, { -18, 10, -3 }, { -598, 10, -4 }, { -62542, 10, -4 }, { -65684, 10, -4 }, { -57499, 10, -4 }, { 69587, 10, -4 }, { 72729, 10, -4 }, { 64544, 10, -4 }, { -69587, 10, -4 }, { -72729, 10, -4 }, { -64544, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 19, 19, 20, 22, 23, 25, 26, 27, 28, 29, 31, 32, 34, 35, 36, 38, 39, 42 }, aid2 { 18, 19, 16, 20, 18, 22, 28, 40, 31, 43, 16, 17, 20, 23, 22, 26, 25, 29, 27, 30, 32, 30, 34, 33, 35, 33, 36, 38, 39, 42, 40, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.06.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 986, 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 "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371F07FB800600020000000000000000000000162C589003C78 81000000162C5801FE00001E04000000000C0CC5DE06BFD7F608140AA00334676400CAD86D713A B009D8383E7C988C6EE2E4B99B9430286EC01BE8E827B0D0830E20400002000200204080000400 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3, 5-dimethyl-2-pyridyl)methyl]-oxido-sulfonium;(4-methoxy-3,5-dimethyl-2-pyridyl )methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxido-sulfonium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "magnesium;(5-methoxy-2-benzimidazol-1-idyl)-[(4-methoxy-3, 5-dimethyl-2-pyridinyl)methyl]-oxidosulfonium;(4-methoxy-3,5-dimethyl-2-pyridi nyl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidosulfonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3, 5-dimethylpyridin-2-yl)methyl]-oxidosulfanium;(4-methoxy-3,5-dimethylpyridin-2 -yl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidosulfanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3, 5-dimethylpyridin-2-yl)methyl]-oxidosulfanium;(4-methoxy-3,5-dimethylpyridin-2 -yl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidosulfanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3, 5-dimethyl-pyridin-2-yl)methyl]-oxidanidyl-sulfanium;(4-methoxy-3,5-dimethyl-p yridin-2-yl)methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxidanidyl-sulfanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "magnesium;(5-methoxybenzimidazol-1-id-2-yl)-[(4-methoxy-3, 5-dimethyl-2-pyridyl)methyl]-oxido-sulfonium;(4-methoxy-3,5-dimethyl-2-pyridyl )methyl-(6-methoxy-3H-indol-3-id-2-yl)-oxido-sulfonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19N2O3S.C17H18N3O3S.Mg/c1-11-9-19-16(12(2)18( 11)23-4)10-24(21)17-7-13-5-6-14(22-3)8-15(13)20-17;1-10-8-18-15(11(2)16(10)23- 4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-9H,10H2,1-4H3;5-8H,9H2,1-4H3; /q2*-1;+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OZHORRHBRBVGMX-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 "711.2035680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C35H37MgN5O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "712.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([CH-]2)C=CC(=C3)OC)[O-]. CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([N-]2)C=CC(=C3)OC)[O-].[Mg+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([CH-]2)C=CC(=C3)OC)[O-]. CC1=CN=C(C(=C1OC)C)C[S+](C2=NC3=C([N-]2)C=CC(=C3)OC)[O-].[Mg+2]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 138, 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 "711.2035680" } }, count { heavy-atom 49, 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 3, tautomers -1 } } }