PC-Compounds ::= { { id { id cid 23662871 }, 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, 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, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 4, 6, 7, 20, 5, 8, 9, 23, 4, 44, 14, 28, 12, 16, 28, 29, 32, 15, 16, 18, 19, 17, 21, 22, 24, 34, 25, 35, 24, 25, 26, 36, 27, 37, 26, 27, 38, 39, 40, 41, 29, 30, 31, 42, 33, 43, 33, 45, 46 }, order { single, double, double, single, single, double, double, single, ionic, single, single, double, double, single, single, single, double, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 77331, 10, -4 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 25369, 10, -4 }, { 87331, 10, -4 }, { 67331, 10, -4 }, { 2903, 10, -3 }, { 3903, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 9136, 10, -3 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 103312, 10, -4 }, { 117341, 10, -4 }, { 2, 10, 0 }, { 103312, 10, -4 }, { 117341, 10, -4 } }, y { { 3, 10, 0 }, { 5, 10, -1 }, { 45, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -366, 10, -3 }, { 1366, 10, -3 }, { -15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { -4, 10, 0 }, { -1, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -3, 10, 0 }, { -25, 10, -1 }, { -3, 10, 0 }, { -45, 10, -1 }, { -4, 10, 0 }, { 19, 10, -2 }, { 19, 10, -2 }, { 31, 10, -2 }, { -212, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 112, 10, -2 }, { -131, 10, -2 }, { -188, 10, -2 }, { -269, 10, -2 }, { 69, 10, -2 }, { -512, 10, -2 }, { -431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 29, 30, 31, 32 }, aid2 { 14, 28, 12, 16, 28, 29, 32, 16, 18, 19, 21, 22, 24, 25, 24, 25, 26, 27, 26, 27, 30, 31, 33, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 834, 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 "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371C07BB8206000000000000000000000000000000000003C78 8100000000000001F400001C04080800000C08C15F043D9196081082A20336676470D2846F3112 A01DD8383874988868E2C0999194A008608802C8C8271080C00E10000000000000002000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[3-(2-pyridyl)-6-(4-sulfophenyl)-1,2,4-triazin-5- yl]benzenesulfonate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[3-(2-pyridinyl)-6-(4-sulfophenyl)-1,2,4-triazin- 5-yl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5 -yl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5 -yl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5 -yl]benzenesulfonate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;4-[3-(2-pyridyl)-6-(4-sulfophenyl)-1,2,4-triazin-5- yl]besylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H14N4O6S2.Na/c25-31(26,27)15-8-4-13(5-9-15)18- 19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h1-12H,(H, 25,26,27)(H,28,29,30);/q;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZGVNYCXXBQPDPQ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "492.01742078" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H13N4NaO6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "492.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C (C=C4)S(=O)(=O)[O-].[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C (C=C4)S(=O)(=O)[O-].[Na+]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 18, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "492.01742078" } }, count { heavy-atom 33, 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 } } }