PC-Compounds ::= { { id { id cid 70581683 }, 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 }, element { s, na, o, o, 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 }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 3, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18 }, aid2 { 3, 4, 16, 32, 6, 7, 9, 19, 8, 20, 21, 8, 22, 23, 24, 25, 10, 11, 12, 13, 14, 26, 15, 16, 17, 27, 15, 28, 29, 18, 18, 30, 31 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 56788, 10, -4 }, { 0, 10, 0 }, { 65389, 10, -4 }, { 4807, 10, -3 }, { 39304, 10, -4 }, { 32232, 10, -4 }, { 46375, 10, -4 }, { 39304, 10, -4 }, { 39304, 10, -4 }, { 47964, 10, -4 }, { 30643, 10, -4 }, { 47964, 10, -4 }, { 56903, 10, -4 }, { 30643, 10, -4 }, { 39304, 10, -4 }, { 56903, 10, -4 }, { 65964, 10, -4 }, { 65964, 10, -4 }, { 45032, 10, -4 }, { 27848, 10, -4 }, { 27848, 10, -4 }, { 50759, 10, -4 }, { 50759, 10, -4 }, { 34919, 10, -4 }, { 43688, 10, -4 }, { 25274, 10, -4 }, { 56832, 10, -4 }, { 25274, 10, -4 }, { 39304, 10, -4 }, { 71321, 10, -4 }, { 71321, 10, -4 }, { 65318, 10, -4 } }, y { { 58872, 10, -4 }, { 32558, 10, -4 }, { 63972, 10, -4 }, { 63772, 10, -4 }, { 18526, 10, -4 }, { 11455, 10, -4 }, { 11455, 10, -4 }, { 4384, 10, -4 }, { 28526, 10, -4 }, { 33526, 10, -4 }, { 33526, 10, -4 }, { 43526, 10, -4 }, { 2818, 10, -3 }, { 43526, 10, -4 }, { 48526, 10, -4 }, { 48873, 10, -4 }, { 33318, 10, -4 }, { 43734, 10, -4 }, { 20899, 10, -4 }, { 15839, 10, -4 }, { 7071, 10, -4 }, { 7071, 10, -4 }, { 15839, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 30426, 10, -4 }, { 2198, 10, -3 }, { 46626, 10, -4 }, { 54726, 10, -4 }, { 30197, 10, -4 }, { 46855, 10, -4 }, { 70172, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 11, 12, 12, 13, 14, 16, 17 }, aid2 { 10, 11, 12, 13, 14, 15, 16, 17, 15, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 301, 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 3 }, { 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 1 }, { 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 '00000371C07030204000000000000000000000006000000000003060 00000000000000C15000001804000800000D008058003001C00000828002204200604200402000 000888180000880820228011108020002080000888070080C00E80000280001400000000050000 280000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14O2S.Na/c15-17(16)14-9-3-7-12-11(10-4-1-5-10 )6-2-8-13(12)14;/h2-3,6-10H,1,4-5H2,(H,15,16);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RPLCWAWZVGGFIA-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 "269.06122014" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H14NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "269.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(C1)C2=CC=CC3=C2C=CC=C3S(=O)O.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(C1)C2=CC=CC3=C2C=CC=C3S(=O)O.[Na]" }, { 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 { 565, 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 "269.06122014" } }, count { heavy-atom 18, 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 } } }