PC-Compounds ::= { { id { id cid 274125 }, 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, 47 }, element { 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, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27 }, aid2 { 17, 40, 17, 20, 21, 24, 45, 25, 46, 28, 47, 29, 10, 11, 13, 30, 10, 12, 14, 31, 16, 32, 12, 15, 33, 17, 34, 14, 35, 36, 18, 19, 37, 38, 39, 20, 22, 21, 23, 24, 25, 26, 41, 27, 42, 28, 29, 28, 43, 29, 44 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 10, top 11, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 16, below 32, parity any, type tetrahedral }, tetrahedral { center 11, above 8, top 12, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 12, above 9, top 11, bottom 17, below 34, parity any, type tetrahedral } }, 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, 47 }, conformers { { x { { 77372, 10, -4 }, { 77372, 10, -4 }, { 55301, 10, -4 }, { 72785, 10, -4 }, { 37817, 10, -4 }, { 90602, 10, -4 }, { 2, 10, 0 }, { 45362, 10, -4 }, { 47099, 10, -4 }, { 57928, 10, -4 }, { 55301, 10, -4 }, { 62372, 10, -4 }, { 30533, 10, -4 }, { 3227, 10, -3 }, { 55301, 10, -4 }, { 66119, 10, -4 }, { 72372, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 72901, 10, -4 }, { 37702, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 81962, 10, -4 }, { 28641, 10, -4 }, { 42579, 10, -4 }, { 44606, 10, -4 }, { 54681, 10, -4 }, { 49507, 10, -4 }, { 64614, 10, -4 }, { 25614, 10, -4 }, { 28496, 10, -4 }, { 69675, 10, -4 }, { 71198, 10, -4 }, { 62563, 10, -4 }, { 83572, 10, -4 }, { 72829, 10, -4 }, { 37773, 10, -4 }, { 87319, 10, -4 }, { 23284, 10, -4 }, { 78118, 10, -4 }, { 32484, 10, -4 }, { 95984, 10, -4 } }, y { { 21214, 10, -4 }, { 3893, 10, -4 }, { -24518, 10, -4 }, { -34864, 10, -4 }, { -34864, 10, -4 }, { -24759, 10, -4 }, { -24759, 10, -4 }, { 16649, 10, -4 }, { 26497, 10, -4 }, { 3229, 10, -3 }, { 5482, 10, -4 }, { 12553, 10, -4 }, { 1795, 10, -3 }, { 27798, 10, -4 }, { -4518, 10, -4 }, { 38026, 10, -4 }, { 12553, 10, -4 }, { -9518, 10, -4 }, { -9518, 10, -4 }, { -19518, 10, -4 }, { -19518, 10, -4 }, { -4171, 10, -4 }, { -4171, 10, -4 }, { -24864, 10, -4 }, { -24864, 10, -4 }, { -9309, 10, -4 }, { -9309, 10, -4 }, { -19726, 10, -4 }, { -19726, 10, -4 }, { 11109, 10, -4 }, { 2082, 10, -3 }, { 37572, 10, -4 }, { 3277, 10, -4 }, { 18334, 10, -4 }, { 14176, 10, -4 }, { 32717, 10, -4 }, { 32947, 10, -4 }, { 41582, 10, -4 }, { 43104, 10, -4 }, { 21214, 10, -4 }, { 2029, 10, -4 }, { 2029, 10, -4 }, { -6189, 10, -4 }, { -6189, 10, -4 }, { -38026, 10, -4 }, { -38026, 10, -4 }, { -2168, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 9, 10, 11, 12, 15, 15, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 20, 21, 13, 14, 16, 15, 17, 18, 19, 20, 22, 23, 24, 25, 26, 27, 28, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 91, 10, 1 } }, { 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 7 }, { 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 4 }, { 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 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 "2021.05.07" }, value binary '00000371E07838000000000000000000000000000001820000003040 81000000000000810000001A00000800000D04809800320E800006008802A0D208020208002020 000888014688C80D273286311A827823A5C0150BB98788E8FC8EA0000108000840004000021000 108001000008000000'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 "7-methyl-3-(3,4,5-trihydroxy-6-oxo-xanthen-9-yl)bicyclo[2. 2.1]hept-5-ene-2-carboxylic acid" }, { 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 "7-methyl-3-(3,4,5-trihydroxy-6-oxo-9-xanthenyl)-2-bicyclo[ 2.2.1]hept-5-enecarboxylic acid" }, { 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 "7-methyl-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)bicyclo[2.2 .1]hept-5-ene-2-carboxylic acid" }, { 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 "7-methyl-3-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)bicyclo[2.2 .1]hept-5-ene-2-carboxylic acid" }, { 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 "7-methyl-3-[3,4,5-tris(oxidanyl)-6-oxidanylidene-xanthen-9 -yl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid" }, { 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 "7-methyl-3-(3,4,5-trihydroxy-6-keto-xanthen-9-yl)bicyclo[2 .2.1]hept-5-ene-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H18O7/c1-8-9-2-3-10(8)17(22(27)28)16(9)15-11-4 -6-13(23)18(25)20(11)29-21-12(15)5-7-14(24)19(21)26/h2-10,16-17,23,25-26H,1H3, (H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BSAMRWOMXJWVCE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, 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 "394.10525291" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H18O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "394.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2C=CC1C(C2C3=C4C=CC(=O)C(=C4OC5=C3C=CC(=C5O)O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C2C=CC1C(C2C3=C4C=CC(=O)C(=C4OC5=C3C=CC(=C5O)O)O)C(=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 "2021.05.07" }, value fval { 124, 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 "394.10525291" } }, count { heavy-atom 29, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }