PC-Compounds ::= { { id { id cid 70613344 }, 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 }, element { hg, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 5, 10, 8, 17, 13, 19, 11, 35, 36, 20, 37, 20, 9, 10, 21, 11, 22, 23, 24, 25, 12, 13, 14, 15, 16, 26, 18, 27, 18, 28, 29, 30, 31, 32, 20, 33, 34 }, order { complex, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 10, below 21, parity any, 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 }, conformers { { x { { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 71962, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 88112, 10, -4 }, { 92097, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 74871, 10, -4 }, { 68671, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 94651, 10, -4 }, { 100021, 10, -4 }, { 2, 10, 0 } }, y { { 244, 10, -2 }, { 144, 10, -2 }, { -156, 10, -2 }, { -6, 10, -2 }, { 294, 10, -2 }, { -206, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { -56, 10, -2 }, { -156, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { -306, 10, -2 }, { 244, 10, -2 }, { -356, 10, -2 }, { -206, 10, -2 }, { -156, 10, -2 }, { 63, 10, -2 }, { -6426, 10, -4 }, { 477, 10, -4 }, { 8574, 10, -4 }, { 15477, 10, -4 }, { -175, 10, -2 }, { -337, 10, -2 }, { -337, 10, -2 }, { 244, 10, -2 }, { 306, 10, -2 }, { 244, 10, -2 }, { -418, 10, -2 }, { -25349, 10, -4 }, { -25349, 10, -4 }, { 356, 10, -2 }, { 263, 10, -2 }, { -175, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 12, 12, 13, 14, 15, 16 }, aid2 { 9, 13, 14, 15, 16, 18, 18 } } } } } }, 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 { 309, 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 6 }, { 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 9 }, { 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 '00000371E07038000000000000000001000000000000000000003000 00000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420 000888014608C80D263684351E823960A4E0110BA98788E8AC8E00000000000800000000000000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxo-butyl]mercur y;hydrate" }, { 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 "[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxobutyl]mercury ;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxobutyl]mercury ;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-(carboxymethoxy)phenyl]-2-methoxy-4-oxobutyl]mercury ;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-(2-hydroxy-2-oxoethyloxy)phenyl]-2-methoxy-4-oxidany lidene-butyl]mercury;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[2-(carboxymethoxy)phenyl]-4-keto-2-methoxy-butyl]mercu ry;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H15O5.Hg.H2O/c1-9(17-2)7-11(14)10-5-3-4-6-12(1 0)18-8-13(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,15,16);;1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JASBZWYQVBHXSJ-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 "471.073157" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H17HgO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.86" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC(CC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC(CC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O" }, { 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 { 738, 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 "471.073157" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }