PC-Compounds ::= { { id { id cid 9852645 }, 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 }, element { s, o, o, o, o, o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28 }, aid2 { 5, 8, 9, 16, 14, 15, 20, 38, 21, 39, 40, 25, 41, 26, 42, 11, 12, 13, 29, 14, 17, 15, 18, 16, 19, 20, 21, 24, 22, 30, 23, 31, 27, 32, 25, 26, 25, 33, 26, 34, 28, 35, 28, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 70682, 10, -4 }, { 60682, 10, -4 }, { 43198, 10, -4 }, { 78167, 10, -4 }, { 70682, 10, -4 }, { 25381, 10, -4 }, { 95984, 10, -4 }, { 80683, 10, -4 }, { 70682, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 55682, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 78282, 10, -4 }, { 45682, 10, -4 }, { 43083, 10, -4 }, { 78282, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 55682, 10, -4 }, { 34022, 10, -4 }, { 87343, 10, -4 }, { 40682, 10, -4 }, { 45682, 10, -4 }, { 65067, 10, -4 }, { 43154, 10, -4 }, { 7821, 10, -3 }, { 42582, 10, -4 }, { 28665, 10, -4 }, { 927, 10, -2 }, { 58783, 10, -4 }, { 34482, 10, -4 }, { 42582, 10, -4 }, { 37865, 10, -4 }, { 835, 10, -2 }, { 76052, 10, -4 }, { 2, 10, 0 }, { 101365, 10, -4 } }, y { { 18864, 10, -4 }, { -18456, 10, -4 }, { -28802, 10, -4 }, { -28802, 10, -4 }, { 28864, 10, -4 }, { -18698, 10, -4 }, { -18698, 10, -4 }, { 18864, 10, -4 }, { 8864, 10, -4 }, { 1544, 10, -4 }, { -3456, 10, -4 }, { -3456, 10, -4 }, { 10204, 10, -4 }, { -13456, 10, -4 }, { -13456, 10, -4 }, { 18864, 10, -4 }, { 189, 10, -3 }, { 189, 10, -3 }, { 10204, 10, -4 }, { -18803, 10, -4 }, { -18803, 10, -4 }, { -3248, 10, -4 }, { -3248, 10, -4 }, { 27524, 10, -4 }, { -13664, 10, -4 }, { -13664, 10, -4 }, { 18864, 10, -4 }, { 27524, 10, -4 }, { 5928, 10, -4 }, { 809, 10, -3 }, { 809, 10, -3 }, { 4835, 10, -4 }, { -128, 10, -4 }, { -128, 10, -4 }, { 32894, 10, -4 }, { 18864, 10, -4 }, { 32894, 10, -4 }, { -31964, 10, -4 }, { -31964, 10, -4 }, { 31964, 10, -4 }, { -15619, 10, -4 }, { -15619, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 27 }, aid2 { 14, 17, 15, 18, 16, 19, 20, 21, 24, 22, 23, 27, 25, 26, 25, 26, 28, 28 } } } } } }, 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 { 633, 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 8 }, { 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371C0783C004000000000000000000000000000000000003460 C1000000000000915000001A04000800000D0480D8003007800006828002204200704208402020 000888180688880D272286311A827823A5C0150BB80780E0FC0EA0000108000C40004000021000 188000000000000000'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 "2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid" }, { 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 "2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid" }, { 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 "2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulf onic acid" }, { 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 "2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)benzenesulfonic acid" }, { 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 "2-[3,4,5,6-tetrakis(oxidanyl)-9H-xanthen-9-yl]benzenesulfo nic acid" }, { 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 "2-(3,4,5,6-tetrahydroxy-9H-xanthen-9-yl)besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H14O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,2 5)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,15,20-23H,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NYHJPUBZHJYEKW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.04093857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H14O8S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.4" }, { 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=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O) (=O)O" }, { 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=C(C(=C1)C2C3=C(C(=C(C=C3)O)O)OC4=C2C=CC(=C4O)O)S(=O) (=O)O" }, { 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 { 153, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.04093857" } }, count { heavy-atom 28, 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 1, tautomers -1 } } }