PC-Compounds ::= { { id { id cid 6093299 }, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, s, na, na, o, o, o, o, o, o, o, o, n, n, c, c, c, c, 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 }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 7, value -1 }, { aid 10, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 5, 6, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 26, 27, 27, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 7, 8, 9, 18, 10, 11, 12, 24, 22, 32, 29, 14, 20, 39, 19, 16, 19, 25, 23, 27, 18, 21, 31, 26, 29, 21, 22, 33, 26, 24, 34, 28, 28, 35, 36, 30, 37, 38, 30, 40, 41, 42, 43, 44, 45, 46 }, order { single, double, double, single, single, double, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 14, ltop -1, lbottom 13, right 19, rtop 29, rbottom 15, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 54285, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45452, 10, -4 }, { 37312, 10, -4 }, { 81282, 10, -4 }, { 54169, 10, -4 }, { 44285, 10, -4 }, { 64284, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 54747, 10, -4 }, { 63465, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63118, 10, -4 }, { 544, 10, -2 }, { 6358, 10, -3 }, { 54632, 10, -4 }, { 63233, 10, -4 }, { 45914, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45799, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 7172, 10, -3 }, { 28595, 10, -4 }, { 68638, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 40394, 10, -4 }, { 63509, 10, -4 }, { 31951, 10, -4 }, { 49414, 10, -4 }, { 77998, 10, -4 }, { 68558, 10, -4 }, { 77053, 10, -4 }, { 74882, 10, -4 }, { 25557, 10, -4 }, { 2319, 10, -3 }, { 31632, 10, -4 } }, y { { -37672, 10, -4 }, { 37571, 10, -4 }, { 52571, 10, -4 }, { -52571, 10, -4 }, { -7474, 10, -4 }, { 17329, 10, -4 }, { -47671, 10, -4 }, { -37556, 10, -4 }, { -37788, 10, -4 }, { 42571, 10, -4 }, { 28911, 10, -4 }, { 46231, 10, -4 }, { 2325, 10, -4 }, { 7225, 10, -4 }, { 22571, 10, -4 }, { 32571, 10, -4 }, { -22773, 10, -4 }, { -27673, 10, -4 }, { 17224, 10, -4 }, { -7674, 10, -4 }, { -12774, 10, -4 }, { -12574, 10, -4 }, { 37571, 10, -4 }, { 32571, 10, -4 }, { 17571, 10, -4 }, { -22573, 10, -4 }, { 37917, 10, -4 }, { 22571, 10, -4 }, { 22363, 10, -4 }, { 32779, 10, -4 }, { -27873, 10, -4 }, { -12373, 10, -4 }, { -9736, 10, -4 }, { 43771, 10, -4 }, { 11371, 10, -4 }, { -2561, 10, -3 }, { 44117, 10, -4 }, { 19471, 10, -4 }, { 5487, 10, -4 }, { 359, 10, -2 }, { -33206, 10, -4 }, { -31035, 10, -4 }, { -2254, 10, -3 }, { -6968, 10, -4 }, { -15411, 10, -4 }, { -17778, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 17, 18, 20, 20, 22, 23, 24, 25 }, aid2 { 16, 25, 23, 18, 21, 26, 21, 22, 26, 24, 28, 28 } } } } } }, 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 { 906, 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 10 }, { 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 3 }, { 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 '00000371C07B3C306000000000000000000000000000000000003060 80000000000000814000001E04180000000C0C81D80232C780620402A803A4724070D20C402022 00188819276CD80E26B284B59B81302064D81108E98798C8808EB00400C4001410006008018800 282000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hy drazono]-6-oxo-naphthalene-2-sulfonate" }, { 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 "disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hyd razinylidene]-6-oxo-2-naphthalenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophe nyl)hydrazinylidene]-6-oxonaphthalene-2-sulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonatophenyl)hyd razinylidene]-6-oxonaphthalene-2-sulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(5E)-5-[(2-methoxy-5-methyl-4-sulfonato-phenyl)hy drazinylidene]-6-oxidanylidene-naphthalene-2-sulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "disodium;(5E)-6-keto-5-[(2-methoxy-5-methyl-4-sulfonato-ph enyl)hydrazono]naphthalene-2-sulfonate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H16N2O8S2.2Na/c1-10-7-14(16(28-2)9-17(10)30(25 ,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21;;/h3-9,19H,1-2H3,(H ,22,23,24)(H,25,26,27);;/q;2*+1/p-2/b20-18+;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "POXPUHKJGLHZEM-VIPPSAFOSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.99869632" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H14N2Na2O8S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)NN=C2C3=C(C=CC2=O)C=C(C=C3) S(=O)(=O)[O-].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=C(C=C1S(=O)(=O)[O-])OC)N/N=C/2\C3=C(C=CC2=O)C=C(C= C3)S(=O)(=O)[O-].[Na+].[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 { 182, 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 "495.99869632" } }, count { heavy-atom 32, 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 3, tautomers -1 } } }