PC-Compounds ::= { { id { id cid 68109972 }, 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 }, element { s, na, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 1, 1, 3, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18 }, aid2 { 3, 4, 5, 6, 8, 7, 19, 9, 10, 13, 14, 11, 20, 12, 21, 15, 24, 15, 25, 16, 22, 17, 23, 26, 18, 27, 18, 28, 29 }, order { single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, double, 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, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 4769, 10, -3 }, { 0, 10, 0 }, { 5635, 10, -3 }, { 4269, 10, -3 }, { 5269, 10, -3 }, { 3903, 10, -3 }, { 3903, 10, -3 }, { 5635, 10, -3 }, { 30369, 10, -4 }, { 4769, 10, -3 }, { 30369, 10, -4 }, { 4769, 10, -3 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 3903, 10, -3 }, { 6501, 10, -3 }, { 4769, 10, -3 }, { 5635, 10, -3 }, { 3366, 10, -3 }, { 25, 10, -1 }, { 53059, 10, -4 }, { 7038, 10, -3 }, { 4232, 10, -3 }, { 25, 10, -1 }, { 53059, 10, -4 }, { 3903, 10, -3 }, { 7038, 10, -3 }, { 4232, 10, -3 }, { 5635, 10, -3 } }, y { { 412, 10, -2 }, { 387, 10, -2 }, { 462, 10, -2 }, { 4986, 10, -3 }, { 3254, 10, -3 }, { 362, 10, -2 }, { 262, 10, -2 }, { 562, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 62, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 762, 10, -2 }, { 393, 10, -2 }, { 243, 10, -2 }, { 243, 10, -2 }, { 581, 10, -2 }, { 581, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 743, 10, -2 }, { 743, 10, -2 }, { 824, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 16, 17 }, aid2 { 9, 10, 13, 14, 11, 12, 15, 15, 16, 17, 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 { 311, 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 4 }, { 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 1 }, { 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 4 }, { 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 '00000371C07230204000000000000000000000000000000000003060 00000000000000014000001E0010400000080C81900030C6804000008000244240308200002022 00088800066C8808262280919380300064D01108C8079040000000000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H11NO3S.Na/c14-17(15,13-11-7-3-1-4-8-11)16-12- 9-5-2-6-10-12;/h1-10,13H;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MLWPGMUEEVTTAL-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 "272.03573367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H11NNaO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)NS(=O)(=O)OC2=CC=CC=C2.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)NS(=O)(=O)OC2=CC=CC=C2.[Na]" }, { 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 { 638, 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 "272.03573367" } }, 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 } } }