PC-Compounds ::= { { id { id cid 10608 }, 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 }, element { na, na, o, o, o, o, o, 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 }, charge { { aid 1, value 1 }, { aid 2, value 1 }, { aid 4, value -1 }, { aid 6, value -1 } } }, bonds { aid1 { 3, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 24, 24, 25, 25, 26 }, aid2 { 12, 13, 22, 23, 27, 27, 9, 10, 11, 12, 14, 13, 15, 16, 19, 17, 18, 20, 28, 21, 29, 24, 27, 22, 30, 23, 31, 25, 32, 22, 33, 23, 34, 26, 35, 26, 36, 37 }, order { single, single, single, double, single, double, single, double, single, double, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, 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 }, conformers { { x { { 39801, 10, -4 }, { 99282, 10, -4 }, { 55301, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 33373, 10, -4 }, { 30365, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 36793, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 41272, 10, -4 }, { 69331, 10, -4 }, { 55301, 10, -4 } }, y { { 2707, 10, -3 }, { -21998, 10, -4 }, { -26724, 10, -4 }, { -26965, 10, -4 }, { -26965, 10, -4 }, { 19411, 10, -4 }, { 2352, 10, -4 }, { -6724, 10, -4 }, { -11724, 10, -4 }, { -11724, 10, -4 }, { 3276, 10, -4 }, { -21724, 10, -4 }, { -21724, 10, -4 }, { -6377, 10, -4 }, { -6377, 10, -4 }, { 8276, 10, -4 }, { -2707, 10, -3 }, { -2707, 10, -3 }, { 8276, 10, -4 }, { -11516, 10, -4 }, { -11516, 10, -4 }, { -21932, 10, -4 }, { -21932, 10, -4 }, { 18276, 10, -4 }, { 18276, 10, -4 }, { 23276, 10, -4 }, { 10013, 10, -4 }, { -177, 10, -4 }, { -177, 10, -4 }, { -3327, 10, -3 }, { -3327, 10, -3 }, { 5176, 10, -4 }, { -8395, 10, -4 }, { -8395, 10, -4 }, { 21376, 10, -4 }, { 21376, 10, -4 }, { 29476, 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 { 3, 3, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 12, 13, 9, 10, 12, 14, 15, 16, 19, 17, 18, 20, 21, 24, 22, 23, 25, 22, 23, 26, 26 } } } } } }, 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 { 644, 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 5 }, { 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 0 }, { 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 1 }, { 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 '00000371C07838300000000000000000000000000000000000003060 81000000000000814000001A00000000000C04809800300E800004008802A0D208000208002420 000888010608C80C273284351A823920A5C01508A98788E8FC8EA0000008001800004000001000 300000000000000000'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 "disodium;2-(3-oxido-6-oxo-xanthen-9-yl)benzoate" }, { 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 "disodium;2-(3-oxido-6-oxo-9-xanthenyl)benzoate" }, { 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 "disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate" }, { 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 "disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate" }, { 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 "disodium;2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benz oate" }, { 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 "disodium;2-(3-keto-6-oxido-xanthen-9-yl)benzoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H12O5.2Na/c21-11-5-7-15-17(9-11)25-18-10-12(22 )6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;;/h1-10,21H,(H,23,24);;/q;2*+1/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NJDNXYGOVLYJHP-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.03236198" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H10Na2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.3" }, { 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)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O -].[Na+].[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=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O -].[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 "2021.10.14" }, value fval { 895, 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 "376.03236198" } }, count { heavy-atom 27, 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 3, tautomers 1 } } }