PC-Compounds ::= { { id { id cid 54710565 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 18, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 14, 26, 13, 49, 15, 16, 19, 21, 51, 23, 56, 26, 10, 12, 14, 19, 15, 16, 18, 12, 13, 17, 37, 38, 39, 15, 20, 21, 22, 17, 23, 40, 41, 42, 25, 43, 44, 45, 24, 46, 47, 48, 27, 26, 28, 29, 50, 30, 52, 53, 54, 55, 31, 57, 32, 58, 33, 59, 34, 60, 35, 61, 36, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 12, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 16, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 17, bottom 13, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 15, bottom 11, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 21, below 22, parity clockwise, type tetrahedral }, planar { left 17, ltop 11, lbottom 16, right 23, rtop 27, rbottom 7, parity opposite, type planar }, planar { left 25, ltop 19, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 27, ltop 23, lbottom 52, right 30, rtop 58, rbottom 32, parity opposite, type planar }, planar { left 31, ltop 29, lbottom 59, right 33, rtop 61, rbottom 35, parity opposite, type planar }, planar { left 32, ltop 30, lbottom 60, right 34, rtop 62, rbottom 36, parity opposite, type planar } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, conformers { { x { { 80302, 10, -4 }, { 559, 10, -2 }, { 65056, 10, -4 }, { 101999, 10, -4 }, { 60984, 10, -4 }, { 55211, 10, -4 }, { 116908, 10, -4 }, { 89212, 10, -4 }, { 73232, 10, -4 }, { 8301, 10, -3 }, { 85598, 10, -4 }, { 81892, 10, -4 }, { 65862, 10, -4 }, { 70643, 10, -4 }, { 69282, 10, -4 }, { 96999, 10, -4 }, { 99587, 10, -4 }, { 80421, 10, -4 }, { 63572, 10, -4 }, { 59266, 10, -4 }, { 65197, 10, -4 }, { 609, 10, -2 }, { 108247, 10, -4 }, { 7149, 10, -3 }, { 54509, 10, -4 }, { 80826, 10, -4 }, { 108247, 10, -4 }, { 68902, 10, -4 }, { 46318, 10, -4 }, { 116908, 10, -4 }, { 37255, 10, -4 }, { 116908, 10, -4 }, { 29063, 10, -4 }, { 125568, 10, -4 }, { 2, 10, 0 }, { 125568, 10, -4 }, { 87798, 10, -4 }, { 87709, 10, -4 }, { 7926, 10, -3 }, { 74433, 10, -4 }, { 78817, 10, -4 }, { 8641, 10, -3 }, { 64345, 10, -4 }, { 5571, 10, -3 }, { 54187, 10, -4 }, { 59505, 10, -4 }, { 54858, 10, -4 }, { 62294, 10, -4 }, { 5328, 10, -3 }, { 53969, 10, -4 }, { 52396, 10, -4 }, { 102878, 10, -4 }, { 74891, 10, -4 }, { 67297, 10, -4 }, { 62913, 10, -4 }, { 122277, 10, -4 }, { 46858, 10, -4 }, { 122277, 10, -4 }, { 36714, 10, -4 }, { 111538, 10, -4 }, { 29603, 10, -4 }, { 130937, 10, -4 }, { 2262, 10, -3 }, { 14381, 10, -4 }, { 1738, 10, -3 }, { 131768, 10, -4 }, { 125568, 10, -4 }, { 119368, 10, -4 } }, y { { 11074, 10, -4 }, { -16714, 10, -4 }, { -34303, 10, -4 }, { -33068, 10, -4 }, { -13421, 10, -4 }, { 17395, 10, -4 }, { -14748, 10, -4 }, { 26507, 10, -4 }, { -1174, 10, -4 }, { -1932, 10, -3 }, { -966, 10, -3 }, { 3826, 10, -4 }, { -15843, 10, -4 }, { 8485, 10, -4 }, { -2524, 10, -3 }, { -24408, 10, -4 }, { -14748, 10, -4 }, { -28979, 10, -4 }, { -3762, 10, -4 }, { -6423, 10, -4 }, { 16872, 10, -4 }, { 6236, 10, -4 }, { -9748, 10, -4 }, { 24644, 10, -4 }, { 464, 10, -4 }, { 2106, 10, -3 }, { 252, 10, -4 }, { 34303, 10, -4 }, { -5272, 10, -4 }, { 5252, 10, -4 }, { -1045, 10, -4 }, { 15252, 10, -4 }, { -6781, 10, -4 }, { 20252, 10, -4 }, { -2555, 10, -4 }, { 30252, 10, -4 }, { -145, 10, -3 }, { 5971, 10, -4 }, { 944, 10, -3 }, { -27374, 10, -4 }, { -34968, 10, -4 }, { -30584, 10, -4 }, { -2866, 10, -4 }, { -1344, 10, -4 }, { -9979, 10, -4 }, { 12277, 10, -4 }, { 4842, 10, -4 }, { 195, 10, -4 }, { -22334, 10, -4 }, { 6641, 10, -4 }, { 2292, 10, -3 }, { 3352, 10, -4 }, { 35908, 10, -4 }, { 40291, 10, -4 }, { 32698, 10, -4 }, { -11648, 10, -4 }, { -11447, 10, -4 }, { 2152, 10, -4 }, { 5131, 10, -4 }, { 18352, 10, -4 }, { -12958, 10, -4 }, { 17152, 10, -4 }, { 3064, 10, -4 }, { 65, 10, -4 }, { -8174, 10, -4 }, { 30252, 10, -4 }, { 36452, 10, -4 }, { 30252, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-down, wedge-down }, aid1 { 9, 10, 11, 13, 14 }, aid2 { 19, 18, 37, 2, 22 } } } } } }, 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 { 123, 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 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 6 }, { 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 '00000371F0783C000000000000000000000000000001000000003060 C0000000000000000000001A00000800000F448080000208000006008802A0D208020000002020 0008080140004809041608210002500004E0000BB1838BEEFCEF8000000000000000C000060000 300000000000000000'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 "(1R,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7- [(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2-furyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dieny lidene]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-dione" }, { 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 "(1R,3R,4S,5Z,7S)-3-hydroxy-7-[(2S)-3-hydroxy-2,4-dimethyl- 5-oxo-2-furanyl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,3-dimethyl-7-[(2E ,4E)-1-oxohexa-2,4-dienyl]bicyclo[2.2.2]octane-2,6-dione" }, { 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 "(1R,3R,4S,5Z,7S)-7-[(2< I>E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7-[(2S)-3-hydroxy-2,4-di methyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene ]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione" }, { 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 "(1R,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-7- [(2S)-3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-die nylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione" }, { 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 "(1R,3R,4S,5Z,7S)-7-[(2S)-2,4-dimethyl-3-oxidanyl-5-oxidany lidene-furan-2-yl]-7-[(2E,4E)-hexa-2,4-dienoyl]-1,3-dimethyl-3-oxidanyl-5-[(2E ,4E)-1-oxidanylhexa-2,4-dienylidene]bicyclo[2.2.2]octane-2,6-dione" }, { 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 "(1R,3R,4S,5Z,7S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5- [(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-7-[(2S)-3-hydroxy-5-keto-2,4-dimethyl- 2-furyl]-1,3-dimethyl-bicyclo[2.2.2]octane-2,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H32O8/c1-7-9-11-13-18(29)20-17-15-28(19(30)14- 12-10-8-2,27(6)21(31)16(3)23(33)36-27)25(4,22(20)32)24(34)26(17,5)35/h7-14,17, 29,31,35H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-18-/t17-,25+,26+,27+,28-/m0/ s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PCKOPDAVOBFLHS-SPHVWDSHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "496.20971797" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H32O8" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC=CC=CC(=C1C2CC(C(C1=O)(C(=O)C2(C)O)C)(C(=O)C=CC=CC)C3(C( =C(C(=O)O3)C)O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C/C=C/C=C/C(=C/1\[C@@H]2C[C@@]([C@](C1=O)(C(=O)[C@]2(C)O)C )(C(=O)/C=C/C=C/C)[C@]3(C(=C(C(=O)O3)C)O)C)/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 { 138, 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 "496.20971797" } }, count { heavy-atom 36, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }