PC-Compounds ::= { { id { id cid 6321403 }, 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 }, element { s, s, na, na, na, o, o, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 3, value 1 }, { aid 4, value 1 }, { aid 5, value 1 }, { aid 7, value -1 }, { aid 10, value -1 }, { aid 13, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 6, 13, 14, 15, 15, 15, 16, 17, 17, 17, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33 }, aid2 { 7, 8, 9, 24, 10, 11, 12, 29, 20, 34, 34, 16, 19, 20, 25, 18, 28, 41, 21, 22, 23, 21, 25, 26, 35, 27, 36, 26, 27, 34, 37, 38, 30, 31, 32, 33, 32, 39, 33, 40, 42, 43 }, order { single, double, double, single, single, double, double, single, double, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single } }, stereo { planar { left 18, ltop -1, lbottom 17, right 21, rtop 20, rbottom 25, parity same, 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 }, conformers { { x { { 58412, 10, -4 }, { 2809, 10, -3 }, { 85113, 10, -4 }, { 2628, 10, -3 }, { 67072, 10, -4 }, { 40811, 10, -4 }, { 58412, 10, -4 }, { 68412, 10, -4 }, { 48412, 10, -4 }, { 22212, 10, -4 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 79235, 10, -4 }, { 65223, 10, -4 }, { 58412, 10, -4 }, { 66502, 10, -4 }, { 51602, 10, -4 }, { 47534, 10, -4 }, { 58412, 10, -4 }, { 50322, 10, -4 }, { 53412, 10, -4 }, { 67072, 10, -4 }, { 49752, 10, -4 }, { 58412, 10, -4 }, { 63412, 10, -4 }, { 67072, 10, -4 }, { 49752, 10, -4 }, { 45724, 10, -4 }, { 33968, 10, -4 }, { 35778, 10, -4 }, { 49791, 10, -4 }, { 29901, 10, -4 }, { 43913, 10, -4 }, { 6929, 10, -3 }, { 72442, 10, -4 }, { 44382, 10, -4 }, { 72442, 10, -4 }, { 44382, 10, -4 }, { 33257, 10, -4 }, { 55957, 10, -4 }, { 57768, 10, -4 }, { 23735, 10, -4 }, { 46435, 10, -4 } }, y { { -536, 10, -2 }, { 51374, 10, -4 }, { 16923, 10, -4 }, { 686, 10, -2 }, { -686, 10, -2 }, { -10812, 10, -4 }, { -636, 10, -2 }, { -536, 10, -2 }, { -536, 10, -2 }, { 59465, 10, -4 }, { 57252, 10, -4 }, { 45497, 10, -4 }, { 8833, 10, -4 }, { 19014, 10, -4 }, { -136, 10, -2 }, { -7722, 10, -4 }, { 19014, 10, -4 }, { 9878, 10, -4 }, { -236, 10, -2 }, { -7722, 10, -4 }, { 1788, 10, -4 }, { -286, 10, -2 }, { -286, 10, -2 }, { -436, 10, -2 }, { 1788, 10, -4 }, { -386, 10, -2 }, { -386, 10, -2 }, { 27104, 10, -4 }, { 43284, 10, -4 }, { 26059, 10, -4 }, { 3624, 10, -3 }, { 34149, 10, -4 }, { 4433, 10, -3 }, { 9878, 10, -4 }, { -255, 10, -2 }, { -255, 10, -2 }, { -417, 10, -2 }, { -417, 10, -2 }, { 20395, 10, -4 }, { 36888, 10, -4 }, { 19662, 10, -4 }, { 33501, 10, -4 }, { 49994, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 19, 19, 22, 23, 24, 24, 28, 28, 29, 29, 30, 31 }, aid2 { 22, 23, 26, 27, 26, 27, 30, 31, 32, 33, 32, 33 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 963, 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 12 }, { 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 3 }, { 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 '00000371C07BBC306000000000000000000000000001000000003060 00000000000000014000001E0418000000080881D00030C982620002A80125F25874D204402102 001A8819206488082032C09191842008649C00C8C8073700000000040000000000000008000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonato phenyl)hydrazono]pyrazole-3-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonato phenyl)hydrazinylidene]-3-pyrazolecarboxylate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-su lfonatophenyl)hydrazinylidene]pyrazole-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonato phenyl)hydrazinylidene]pyrazole-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(4E)-5-oxidanylidene-1-(4-sulfonatophenyl)-4-[(4 -sulfonatophenyl)hydrazinylidene]pyrazole-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "trisodium;(4E)-5-keto-1-(4-sulfonatophenyl)-4-[(4-sulfonat ophenyl)hydrazono]-2-pyrazoline-3-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12N4O9S2.3Na/c21-15-13(18-17-9-1-5-11(6-2-9)3 0(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;;;/h1-8,17H,(H,22 ,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3/b18-13+;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SFCLQNOEQQAOAZ-KBEHSQJOSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "533.95040307" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H9N4Na3O9S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "534.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1NN=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-])C(= O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC=C1N/N=C/2\C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)[O-]) C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[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 { 228, 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 "533.95040307" } }, count { heavy-atom 34, 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 4, tautomers -1 } } }