PC-Compounds ::= { { id { id cid 14862689 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 4, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 26 }, aid2 { 3, 5, 6, 14, 12, 13, 37, 22, 38, 25, 9, 10, 11, 12, 15, 13, 16, 14, 17, 18, 19, 20, 21, 27, 23, 28, 24, 29, 22, 30, 25, 31, 26, 32, 22, 33, 25, 34, 26, 35, 36 }, order { single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, double, double, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 45301, 10, -4 }, { 55301, 10, -4 }, { 45301, 10, -4 }, { 90602, 10, -4 }, { 35301, 10, -4 }, { 45301, 10, -4 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 60301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 70301, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 60301, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 75301, 10, -4 }, { 28641, 10, -4 }, { 70301, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 73401, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 57201, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 81501, 10, -4 }, { 73401, 10, -4 }, { 39932, 10, -4 }, { 95984, 10, -4 } }, y { { 12284, 10, -4 }, { -25037, 10, -4 }, { 22284, 10, -4 }, { -25278, 10, -4 }, { 12284, 10, -4 }, { 2284, 10, -4 }, { -25278, 10, -4 }, { -5037, 10, -4 }, { -10037, 10, -4 }, { -10037, 10, -4 }, { 3623, 10, -4 }, { -20037, 10, -4 }, { -20037, 10, -4 }, { 12284, 10, -4 }, { -469, 10, -3 }, { -469, 10, -3 }, { 3623, 10, -4 }, { -25384, 10, -4 }, { -25384, 10, -4 }, { 20944, 10, -4 }, { -9829, 10, -4 }, { -20245, 10, -4 }, { -9829, 10, -4 }, { 12284, 10, -4 }, { -20245, 10, -4 }, { 20944, 10, -4 }, { 1509, 10, -4 }, { 1509, 10, -4 }, { -1746, 10, -4 }, { -31583, 10, -4 }, { -31583, 10, -4 }, { 26313, 10, -4 }, { -6708, 10, -4 }, { -6708, 10, -4 }, { 12284, 10, -4 }, { 26313, 10, -4 }, { 25384, 10, -4 }, { -22199, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 12, 13, 9, 10, 12, 15, 16, 14, 17, 18, 19, 20, 21, 23, 24, 22, 25, 26, 22, 25, 26 } } } } } }, 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 { 8, 10, 2 } }, { 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 6 }, { 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 2 }, { 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 2 }, { 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 '00000371C07838004000000000000000000000000000000000003060 81000000000000814000001A04000800000C0480D8003007800006828802A05200704208402020 000888180608C80C272286311A827820A5C01508B98780E0EC0E20000008000C00004000001000 180000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-hydroxy-6-oxo-xanthen-9-yl)benzenesulfonic acid" }, { 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 "2-(3-hydroxy-6-oxo-9-xanthenyl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-hydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzenesulfonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(3-hydroxy-6-keto-xanthen-9-yl)besylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H12O6S/c20-11-5-7-13-16(9-11)25-17-10-12(21)6- 8-14(17)19(13)15-3-1-2-4-18(15)26(22,23)24/h1-10,20H,(H,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NMZKIPKGIKCCNP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.03545927" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H12O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)S(=O)(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)S(=O)(=O)O" }, { 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 { 109, 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 "368.03545927" } }, count { heavy-atom 26, 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 } } }