PC-Compounds ::= { { id { id cid 70431349 }, 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, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 1, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 8, 9, 12, 13, 28, 16, 29, 16, 8, 10, 12, 11, 17, 10, 14, 15, 16, 18, 12, 13, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 11, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 13, below 19, parity clockwise, 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 }, conformers { { x { { 4069, 10, -3 }, { 27333, 10, -4 }, { 1404, 10, -3 }, { 4375, 10, -4 }, { 37088, 10, -4 }, { 53561, 10, -4 }, { 31179, 10, -4 }, { 31179, 10, -4 }, { 46567, 10, -4 }, { 4069, 10, -3 }, { 21096, 10, -4 }, { 21096, 10, -4 }, { 1404, 10, -3 }, { 54658, 10, -4 }, { 54658, 10, -4 }, { 4378, 10, -3 }, { 29866, 10, -4 }, { 36305, 10, -4 }, { 15366, 10, -4 }, { 19126, 10, -4 }, { 11431, 10, -4 }, { 58302, 10, -4 }, { 59673, 10, -4 }, { 51013, 10, -4 }, { 51013, 10, -4 }, { 59673, 10, -4 }, { 58302, 10, -4 }, { 0, 10, 0 }, { 39004, 10, -4 } }, y { { 39019, 10, -4 }, { 68711, 10, -4 }, { 18802, 10, -4 }, { 40487, 10, -4 }, { 5897, 10, -4 }, { 11249, 10, -4 }, { 25929, 10, -4 }, { 35929, 10, -4 }, { 30929, 10, -4 }, { 22839, 10, -4 }, { 3597, 10, -3 }, { 25887, 10, -4 }, { 43056, 10, -4 }, { 36807, 10, -4 }, { 25051, 10, -4 }, { 13328, 10, -4 }, { 44327, 10, -4 }, { 18454, 10, -4 }, { 33603, 10, -4 }, { 46602, 10, -4 }, { 4868, 10, -3 }, { 31791, 10, -4 }, { 40451, 10, -4 }, { 41822, 10, -4 }, { 20035, 10, -4 }, { 21407, 10, -4 }, { 30067, 10, -4 }, { 4488, 10, -3 }, { 0, 10, 0 } }, style { annotation { wedge-down, wedge-down, wedge-up }, aid1 { 8, 10, 11 }, aid2 { 17, 16, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 33, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 '00000371C07238204000000000000000000000005801600000000000 00000580000000000000001E04000800000D28E5C0068208030002080800019018000000004000 1000000188000002101C200020044000062600B000000000000800000000000000000000000000 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/C9H13NO4S.Na/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10 )15-9;/h4-5,7,11H,3H2,1-2H3,(H,13,14);/t4-,5+,7-;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IDURRYZTQFINPS-PKLNKYFDSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.04629835" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C9H13NNaO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N2C(S1)C(C2=O)CO)C(=O)O)C.[Na]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)CO)C(=O)O)C.[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 { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.04629835" } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }