PC-Compounds ::= { { id { id cid 70682940 }, 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 }, element { s, s, mg, 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, 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 }, charge { { aid 3, value 2 }, { aid 12, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 4, 4, 5, 5, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 34, 34, 35, 35, 36, 37, 38, 38, 39, 39, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 45, 46, 47, 48, 48, 48, 49, 49, 49 }, aid2 { 6, 18, 32, 7, 19, 33, 20, 42, 21, 43, 44, 48, 45, 49, 32, 34, 33, 35, 32, 36, 33, 37, 16, 18, 24, 17, 19, 25, 20, 28, 21, 29, 50, 51, 52, 53, 22, 23, 26, 30, 27, 31, 26, 54, 27, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 36, 38, 37, 39, 40, 41, 44, 70, 45, 71, 46, 72, 47, 73, 74, 75, 76, 77, 78, 79, 46, 47, 80, 81, 82, 83, 84, 85, 86, 87 }, order { double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 6, top 18, bottom 32, below -1, parity clockwise, type tetrahedral }, tetrahedral { center 2, above 7, top 19, bottom 33, below -1, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 83285, 10, -4 }, { 79939, 10, -4 }, { 6721, 10, -3 }, { 88116, 10, -4 }, { 114939, 10, -4 }, { 91355, 10, -4 }, { 74939, 10, -4 }, { 98764, 10, -4 }, { 2866, 10, -3 }, { 92996, 10, -4 }, { 64103, 10, -4 }, { 76995, 10, -4 }, { 64103, 10, -4 }, { 73056, 10, -4 }, { 94939, 10, -4 }, { 81126, 10, -4 }, { 99939, 10, -4 }, { 74136, 10, -4 }, { 84939, 10, -4 }, { 80046, 10, -4 }, { 109939, 10, -4 }, { 70897, 10, -4 }, { 114939, 10, -4 }, { 63907, 10, -4 }, { 99939, 10, -4 }, { 62827, 10, -4 }, { 109939, 10, -4 }, { 90275, 10, -4 }, { 94939, 10, -4 }, { 69817, 10, -4 }, { 124939, 10, -4 }, { 84365, 10, -4 }, { 69939, 10, -4 }, { 90988, 10, -4 }, { 54641, 10, -4 }, { 81046, 10, -4 }, { 54641, 10, -4 }, { 96893, 10, -4 }, { 45981, 10, -4 }, { 7701, 10, -3 }, { 45981, 10, -4 }, { 87036, 10, -4 }, { 124939, 10, -4 }, { 92858, 10, -4 }, { 3732, 10, -3 }, { 82916, 10, -4 }, { 3732, 10, -3 }, { 94728, 10, -4 }, { 2, 10, 0 }, { 72657, 10, -4 }, { 6795, 10, -3 }, { 79113, 10, -4 }, { 86016, 10, -4 }, { 58903, 10, -4 }, { 96839, 10, -4 }, { 57154, 10, -4 }, { 113039, 10, -4 }, { 92778, 10, -4 }, { 95948, 10, -4 }, { 87773, 10, -4 }, { 8957, 10, -3 }, { 91839, 10, -4 }, { 100309, 10, -4 }, { 63653, 10, -4 }, { 69148, 10, -4 }, { 75981, 10, -4 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 103057, 10, -4 }, { 45981, 10, -4 }, { 70847, 10, -4 }, { 45981, 10, -4 }, { 80873, 10, -4 }, { 86367, 10, -4 }, { 932, 10, -2 }, { 124939, 10, -4 }, { 131139, 10, -4 }, { 124939, 10, -4 }, { 80414, 10, -4 }, { 31951, 10, -4 }, { 1004, 10, -2 }, { 92226, 10, -4 }, { 89055, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -6689, 10, -4 }, { -9691, 10, -4 }, { 7862, 10, -4 }, { -42419, 10, -4 }, { -35672, 10, -4 }, { -12594, 10, -4 }, { -1031, 10, -4 }, { 43211, 10, -4 }, { -19691, 10, -4 }, { 8186, 10, -4 }, { -17738, 10, -4 }, { 9924, 10, -4 }, { -1644, 10, -4 }, { -20666, 10, -4 }, { -18351, 10, -4 }, { -26572, 10, -4 }, { -27011, 10, -4 }, { -10724, 10, -4 }, { -18351, 10, -4 }, { -36513, 10, -4 }, { -27011, 10, -4 }, { -40549, 10, -4 }, { -18351, 10, -4 }, { -24702, 10, -4 }, { -9691, 10, -4 }, { -34643, 10, -4 }, { -9691, 10, -4 }, { -22536, 10, -4 }, { -35672, 10, -4 }, { -5049, 10, -3 }, { -18351, 10, -4 }, { 3253, 10, -4 }, { -9691, 10, -4 }, { 17922, 10, -4 }, { -14691, 10, -4 }, { 19002, 10, -4 }, { -4691, 10, -4 }, { 25992, 10, -4 }, { -19691, 10, -4 }, { 28151, 10, -4 }, { 309, 10, -4 }, { -5236, 10, -3 }, { -35672, 10, -4 }, { 35141, 10, -4 }, { -14691, 10, -4 }, { 36221, 10, -4 }, { -4691, 10, -4 }, { 5236, 10, -3 }, { -14691, 10, -4 }, { -4703, 10, -4 }, { -11135, 10, -4 }, { -20472, 10, -4 }, { -24457, 10, -4 }, { -2104, 10, -3 }, { -4322, 10, -4 }, { -37145, 10, -4 }, { -4322, 10, -4 }, { -28209, 10, -4 }, { -20034, 10, -4 }, { -16863, 10, -4 }, { -32572, 10, -4 }, { -41041, 10, -4 }, { -38772, 10, -4 }, { -49821, 10, -4 }, { -56654, 10, -4 }, { -5116, 10, -3 }, { -24551, 10, -4 }, { -18351, 10, -4 }, { -12151, 10, -4 }, { 25322, 10, -4 }, { -25891, 10, -4 }, { 28821, 10, -4 }, { 6509, 10, -4 }, { -51691, 10, -4 }, { -58524, 10, -4 }, { -5303, 10, -3 }, { -41872, 10, -4 }, { -35672, 10, -4 }, { -29472, 10, -4 }, { 41894, 10, -4 }, { -1591, 10, -4 }, { 54863, 10, -4 }, { 58033, 10, -4 }, { 49858, 10, -4 }, { -9322, 10, -4 }, { -11591, 10, -4 }, { -2006, 10, -3 } }, style { annotation { wedge-up, wedge-up, 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 { 1, 2, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 20, 21, 22, 23, 24, 25, 34, 34, 35, 35, 36, 37, 38, 39, 40, 41, 44, 45 }, aid2 { 18, 19, 32, 34, 33, 35, 32, 36, 33, 37, 16, 24, 17, 25, 20, 21, 22, 23, 26, 27, 26, 27, 36, 38, 37, 39, 40, 41, 44, 45, 46, 47, 46, 47 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 45, 10, 1 } }, { 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 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 "2021.05.07" }, value binary '00000371F07FB800600020000000000000000000000162C000003060 C180000000005801FE00001E04000000000C0C85DE02B3D6B608140AA00324626440CAD82D6132 B0099820367C988C6EA2E4B99B9430286EC01B48E827B0D0F30EC0400302001800208080060400 300040000000000000'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-methoxy-2-[(S)-(3-methoxy-2,4-dimethyl-phenyl) methylsulfinyl]benzimidazol-1-ide" }, { 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-[(S)-(3-methoxy-2,4-dimethylphenyl)m ethylsulfinyl]benzimidazol-1-ide" }, { 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-methoxy-2-[(S)-(3-methoxy-2,4-dimethylp henyl)methylsulfinyl]benzimidazol-1-ide" }, { 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-methoxy-2-[(S)-(3-methoxy-2,4-dimethylphenyl)m ethylsulfinyl]benzimidazol-1-ide" }, { 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-methoxy-2-[(S)-(3-methoxy-2,4-dimethyl-phenyl) methylsulfinyl]benzimidazol-1-ide" }, { 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-methoxy-2-[(S)-(3-methoxy-2,4-dimethyl-benzyl) sulfinyl]benzimidazol-1-ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/2C18H19N2O3S.Mg/c2*1-11-5-6-13(12(2)17(11)23-4)10 -24(21)18-19-15-8-7-14(22-3)9-16(15)20-18;/h2*5-9H,10H2,1-4H3;/q2*-1;+2/t2*24- ;/m00./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ULXLORAXPHPDMW-YPPDDXJESA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "710.2083190" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H38MgN4O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "711.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=C(C=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.CC1= C(C(=C(C=C1)CS(=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.[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=C(C(=C(C=C1)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.C C1=C(C(=C(C=C1)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC)C)OC.[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 { 137, 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 "710.2083190" } }, count { heavy-atom 49, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }