PC-Compounds ::= { { id { id cid 23723892 }, 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, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 6, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 3, 4, 5, 10, 3, 20, 22, 9, 11, 27, 16, 12, 13, 14, 15, 14, 23, 15, 24, 25, 26, 17, 19, 18, 28, 20, 22, 21, 29, 21, 30, 31 }, order { single, double, double, single, ionic, double, double, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 16, rtop 19, rbottom 17, parity opposite, type planar } }, 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 { { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 102942, 10, -4 }, { 92942, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 31951, 10, -4 } }, y { { -2067, 10, -3 }, { -2067, 10, -3 }, { -2567, 10, -3 }, { -1201, 10, -3 }, { -2933, 10, -3 }, { 1433, 10, -3 }, { 2933, 10, -3 }, { -67, 10, -3 }, { -567, 10, -3 }, { -1567, 10, -3 }, { -567, 10, -3 }, { -567, 10, -3 }, { -2067, 10, -3 }, { -67, 10, -3 }, { -1567, 10, -3 }, { -67, 10, -3 }, { 933, 10, -3 }, { 1433, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 2433, 10, -3 }, { -257, 10, -3 }, { -2687, 10, -3 }, { 553, 10, -3 }, { -1877, 10, -3 }, { 553, 10, -3 }, { 1243, 10, -3 }, { -1187, 10, -3 }, { -377, 10, -3 }, { 2743, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13 }, aid2 { 12, 13, 14, 15, 14, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 625, 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 7 }, { 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 '00000371C07338204000000000000000000000000000000000003040 00000000000000010000001E04180000000C0CA1D00230C180620002A803AC72C070D204402002 001888191064D808203288919180200060980008C9871000000000040000000000000008000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(2Z)-2-(3-formyl-4-oxo-cyclohexa-2,5-dien-1-ylid ene)hydrazino]benzenesulfonate" }, { 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 "sodium;4-[(2Z)-2-(3-formyl-4-oxo-1-cyclohexa-2,5-dienylide ne)hydrazinyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(2Z)-2-(3-formyl-4-oxocyclohexa-2,5-dien- 1-ylidene)hydrazinyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(2Z)-2-(3-formyl-4-oxocyclohexa-2,5-dien-1-ylide ne)hydrazinyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(2Z)-2-(3-methanoyl-4-oxidanylidene-cyclohexa-2, 5-dien-1-ylidene)hydrazinyl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "sodium;4-[(N'Z)-N '-(3-formyl-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]besylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H10N2O5S.Na/c16-8-9-7-11(3-6-13(9)17)15-14-10- 1-4-12(5-2-10)21(18,19)20;/h1-8,14H,(H,18,19,20);/q;+1/p-1/b15-11-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PTGFQQXVVJRLMU-PNCOJPCNSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.01298685" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H9N2NaO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "328.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C=O)S(=O)(=O)[O-].[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(=CC=C1N/N=C\2/C=CC(=O)C(=C2)C=O)S(=O)(=O)[O-].[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 { 124, 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 "328.01298685" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }