PC-Compounds ::= { { id { id cid 70566139 }, 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 }, element { s, na, o, o, 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 }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 3, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 3, 4, 15, 31, 6, 7, 16, 17, 8, 18, 19, 9, 20, 21, 10, 22, 23, 11, 12, 24, 25, 26, 13, 27, 14, 28, 15, 29, 15, 30 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 4852, 10, -3 }, { 0, 10, 0 }, { 57181, 10, -4 }, { 3986, 10, -3 }, { 3986, 10, -3 }, { 3986, 10, -3 }, { 4852, 10, -3 }, { 312, 10, -2 }, { 4852, 10, -3 }, { 312, 10, -2 }, { 57181, 10, -4 }, { 3986, 10, -3 }, { 57181, 10, -4 }, { 3986, 10, -3 }, { 4852, 10, -3 }, { 3774, 10, -3 }, { 33754, 10, -4 }, { 41981, 10, -4 }, { 45966, 10, -4 }, { 50641, 10, -4 }, { 54626, 10, -4 }, { 2908, 10, -3 }, { 25094, 10, -4 }, { 25, 10, -1 }, { 312, 10, -2 }, { 374, 10, -2 }, { 6255, 10, -3 }, { 34491, 10, -4 }, { 6255, 10, -3 }, { 34491, 10, -4 }, { 57181, 10, -4 } }, y { { 762, 10, -2 }, { 412, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 312, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 162, 10, -2 }, { 462, 10, -2 }, { 62, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 15374, 10, -4 }, { 22277, 10, -4 }, { 30374, 10, -4 }, { 37277, 10, -4 }, { 22026, 10, -4 }, { 15123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 643, 10, -2 }, { 643, 10, -2 }, { 874, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 12, 13, 14 }, aid2 { 11, 12, 13, 14, 15, 15 } } } } } }, 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 { 174, 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 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 '00000371E07030204000000000000000000000000000000000003000 00000000000000010000001804000800000C008058003201800000828002204200604200402000 000888180000880820228011108020002080000888070080C00E10000000000000002000000000 000000000000000000'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/C11H16O2S.Na/c1-2-3-4-5-10-6-8-11(9-7-10)14(12)13 ;/h6-9H,2-5H2,1H3,(H,12,13);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PGGDIQGTAQCAGW-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 "235.07687020" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H16NaO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "235.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCC1=CC=C(C=C1)S(=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 "CCCCCC1=CC=C(C=C1)S(=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 "235.07687020" } }, count { heavy-atom 15, 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 } } }