PC-Compounds ::= { { id { id cid 70673575 }, 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 }, element { p, mg, o, o, o, o, o, o, o, o, o, o, o, o, 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 }, charge { { aid 2, value 2 }, { aid 9, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33 }, aid2 { 6, 9, 10, 11, 15, 20, 16, 39, 17, 40, 19, 18, 41, 20, 27, 51, 28, 52, 34, 53, 16, 17, 35, 18, 36, 19, 37, 38, 20, 23, 25, 26, 24, 29, 30, 24, 42, 43, 28, 44, 27, 45, 31, 31, 32, 46, 33, 47, 48, 34, 49, 34, 50 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 15, above 3, top 17, bottom 16, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 4, top 18, bottom 15, below 36, parity counterclockwise, type tetrahedral }, planar { left 23, ltop 21, lbottom 42, right 24, rtop 43, rbottom 22, parity opposite, type planar } }, 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 }, conformers { { x { { 93138, 10, -4 }, { 106798, 10, -4 }, { 89478, 10, -4 }, { 63655, 10, -4 }, { 66877, 10, -4 }, { 84478, 10, -4 }, { 71789, 10, -4 }, { 102078, 10, -4 }, { 101798, 10, -4 }, { 98138, 10, -4 }, { 88138, 10, -4 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 25981, 10, -4 }, { 79478, 10, -4 }, { 736, 10, -2 }, { 76388, 10, -4 }, { 77667, 10, -4 }, { 84478, 10, -4 }, { 92568, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 83337, 10, -4 }, { 71078, 10, -4 }, { 81974, 10, -4 }, { 82807, 10, -4 }, { 6001, 10, -3 }, { 65588, 10, -4 }, { 74311, 10, -4 }, { 11951, 10, -4 }, { 3135, 10, -3 }, { 3291, 10, -4 }, { 3135, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 1732, 10, -3 }, { 11951, 10, -4 }, { 4001, 10, -3 }, { 34641, 10, -4 }, { 0, 10, 0 }, { 3135, 10, -3 } }, y { { 68504, 10, -4 }, { 64844, 10, -4 }, { 38116, 10, -4 }, { 31071, 10, -4 }, { 50716, 10, -4 }, { 63504, 10, -4 }, { 128, 10, -2 }, { 50716, 10, -4 }, { 73504, 10, -4 }, { 59844, 10, -4 }, { 77164, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 812, 10, -2 }, { 38116, 10, -4 }, { 30025, 10, -4 }, { 47626, 10, -4 }, { 2089, 10, -3 }, { 53504, 10, -4 }, { 47626, 10, -4 }, { 262, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 62, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 712, 10, -2 }, { 30542, 10, -4 }, { 35689, 10, -4 }, { 1643, 10, -3 }, { 24357, 10, -4 }, { 26055, 10, -4 }, { 56781, 10, -4 }, { 7136, 10, -4 }, { 393, 10, -2 }, { 381, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 0, 10, 0 }, { 693, 10, -2 }, { 693, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 843, 10, -2 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 21, 21, 22, 22, 25, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 35, 4, 25, 26, 29, 30, 28, 27, 31, 31, 32, 33, 34, 34 } } } } } }, 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 { 603, 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 6 }, { 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 5 }, { 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 '00000371E0783C020000200000000000000000000001000000003060 00000000000000014000001A00000820000C14A09802300E80000710884220D208820200002020 000888004608C809372282311282700025C0150BB907C0E0140E20000108000000004000021000 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;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ox o-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol" }, { 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;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ox o-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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;[(2R)-2-[(1S)-1,2-dihydroxyethyl]- 3-hydroxy-5-oxo-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ox o-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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;[(2R)-2-[(1S)-1,2-bis(oxidanyl)ethyl]-3-oxidanyl -5-oxidanylidene-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol" }, { 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;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-ke to-2H-furan-4-yl] phosphate;5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H12O3.C6H9O9P.Mg/c15-12-5-3-10(4-6-12)1-2-11-7 -13(16)9-14(17)8-11;7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h1-9,15-17H;2,4, 7-9H,1H2,(H2,11,12,13);/q;;+2/p-2/b2-1+;;/t;2-,4+;/m.0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LGTITIJYWRWLAZ-JMLIRCQTSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.0464547" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H19MgO12P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "506.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O.C(C(C1C(=C(C(=O)O1)OP(= O)([O-])[O-])O)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 "C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O.C([C@@H]([C@@H]1C(=C( C(=O)O1)OP(=O)([O-])[O-])O)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 { 22, 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 "506.0464547" } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }