PC-Compounds ::= { { id { id cid 70632671 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, p, mg, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 3, value 2 }, { aid 5, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 4, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13 }, aid2 { 2, 4, 5, 6, 8, 9, 10, 13, 11, 12, 11, 14, 12, 15, 16, 17, 18, 19, 20 }, order { double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 3232, 10, -3 }, { 3732, 10, -3 }, { 50981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 2683, 10, -3 }, { 1817, 10, -3 }, { 1451, 10, -3 }, { 1317, 10, -3 }, { 2317, 10, -3 }, { 951, 10, -3 }, { -1683, 10, -3 }, { 317, 10, -3 }, { -1183, 10, -3 }, { -1183, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { -2683, 10, -3 }, { -1493, 10, -3 }, { -1493, 10, -3 }, { 127, 10, -3 }, { 127, 10, -3 }, { -2683, 10, -3 }, { -3303, 10, -3 }, { -2683, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10 }, aid2 { 9, 10, 11, 12, 11, 12 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 183, 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 4 }, { 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 2 }, { 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 '00000371806030024000200000000000000000000000000000003000 00000000000000010000001A00000020000C048098003206800001108002204200000200002020 0008880006088808262280111280300024C01108880780C0000E20000000000000004000000000 000000000000000000'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;(4-methylphenoxy)-dioxido-thioxo-lambda5-phospha ne" }, { 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;(4-methylphenoxy)-dioxido-sulfanylidenephosphora ne" }, { 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;(4-methylphenoxy)-dioxido-sulfanylidene-λ 5-phosphane" }, { 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;(4-methylphenoxy)-dioxido-sulfanylidene-lambda5- phosphane" }, { 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;(4-methylphenoxy)-bis(oxidanidyl)-sulfanylidene- lambda5-phosphane" }, { 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;(4-methylphenoxy)-dioxido-thioxo-phosphorane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C7H9O3PS.Mg/c1-6-2-4-7(5-3-6)10-11(8,9)12;/h2-5H, 1H3,(H2,8,9,12);/q;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PEJRMWSHCDEJNV-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 "225.9703939" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C7H7MgO3PS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "226.47" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)OP(=S)([O-])[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=CC=C(C=C1)OP(=S)([O-])[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 { 874, 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 "225.9703939" } }, count { heavy-atom 13, 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 2, tautomers -1 } } }