PC-Compounds ::= { { id { id cid 54719516 }, 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, 16, 18, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 26, 26, 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, 25, 13, 49, 15, 17, 19, 21, 52, 23, 56, 25, 10, 12, 14, 37, 13, 16, 38, 12, 15, 17, 18, 19, 39, 15, 20, 21, 22, 17, 23, 40, 41, 42, 26, 43, 44, 45, 24, 46, 47, 48, 27, 25, 28, 29, 50, 30, 51, 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 37, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 16, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 12, top 15, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 19, bottom 11, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 10, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 9, bottom 21, below 22, parity clockwise, type tetrahedral }, planar { left 16, ltop 10, lbottom 17, right 23, rtop 27, rbottom 7, parity opposite, type planar }, planar { left 26, ltop 19, lbottom 50, right 29, rtop 57, rbottom 31, parity opposite, type planar }, planar { left 27, ltop 23, lbottom 51, 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 { { 80021, 10, -4 }, { 72062, 10, -4 }, { 90382, 10, -4 }, { 114149, 10, -4 }, { 61829, 10, -4 }, { 54212, 10, -4 }, { 1179, 10, -2 }, { 86116, 10, -4 }, { 75184, 10, -4 }, { 88911, 10, -4 }, { 91499, 10, -4 }, { 71764, 10, -4 }, { 79133, 10, -4 }, { 70958, 10, -4 }, { 87793, 10, -4 }, { 1029, 10, -2 }, { 105489, 10, -4 }, { 94087, 10, -4 }, { 62701, 10, -4 }, { 69474, 10, -4 }, { 64138, 10, -4 }, { 63644, 10, -4 }, { 1079, 10, -2 }, { 68986, 10, -4 }, { 78802, 10, -4 }, { 54509, 10, -4 }, { 1029, 10, -2 }, { 6476, 10, -3 }, { 45446, 10, -4 }, { 1079, 10, -2 }, { 37255, 10, -4 }, { 1029, 10, -2 }, { 28192, 10, -4 }, { 1079, 10, -2 }, { 2, 10, 0 }, { 1029, 10, -2 }, { 79504, 10, -4 }, { 86711, 10, -4 }, { 72175, 10, -4 }, { 100076, 10, -4 }, { 95692, 10, -4 }, { 88099, 10, -4 }, { 67869, 10, -4 }, { 63485, 10, -4 }, { 71078, 10, -4 }, { 67873, 10, -4 }, { 5911, 10, -3 }, { 59416, 10, -4 }, { 73667, 10, -4 }, { 5505, 10, -3 }, { 967, 10, -2 }, { 50481, 10, -4 }, { 59141, 10, -4 }, { 6214, 10, -3 }, { 70379, 10, -4 }, { 121, 10, -1 }, { 44906, 10, -4 }, { 1141, 10, -2 }, { 37795, 10, -4 }, { 967, 10, -2 }, { 27651, 10, -4 }, { 1141, 10, -2 }, { 16444, 10, -4 }, { 14921, 10, -4 }, { 23556, 10, -4 }, { 97531, 10, -4 }, { 998, 10, -2 }, { 10827, 10, -3 } }, y { { -7087, 10, -4 }, { 37339, 10, -4 }, { 44927, 10, -4 }, { 21694, 10, -4 }, { 29787, 10, -4 }, { -8956, 10, -4 }, { -1626, 10, -4 }, { -23832, 10, -4 }, { 6202, 10, -4 }, { 12122, 10, -4 }, { 21782, 10, -4 }, { 15599, 10, -4 }, { 30268, 10, -4 }, { -2861, 10, -4 }, { 35268, 10, -4 }, { 7034, 10, -4 }, { 16694, 10, -4 }, { 31441, 10, -4 }, { 19825, 10, -4 }, { 2768, 10, -3 }, { -10174, 10, -4 }, { 3959, 10, -4 }, { -1626, 10, -4 }, { -18921, 10, -4 }, { -17012, 10, -4 }, { 1409, 10, -3 }, { -10286, 10, -4 }, { -27984, 10, -4 }, { 18316, 10, -4 }, { -18947, 10, -4 }, { 1258, 10, -3 }, { -27607, 10, -4 }, { 16806, 10, -4 }, { -36267, 10, -4 }, { 1107, 10, -3 }, { -44927, 10, -4 }, { 1755, 10, -4 }, { 3912, 10, -4 }, { 21786, 10, -4 }, { 29836, 10, -4 }, { 3743, 10, -3 }, { 33046, 10, -4 }, { 33669, 10, -4 }, { 26075, 10, -4 }, { 21691, 10, -4 }, { 8494, 10, -4 }, { 8188, 10, -4 }, { -575, 10, -4 }, { 43328, 10, -4 }, { 7913, 10, -4 }, { -10286, 10, -4 }, { -13907, 10, -4 }, { -25364, 10, -4 }, { -33603, 10, -4 }, { -30604, 10, -4 }, { -6995, 10, -4 }, { 24492, 10, -4 }, { -18947, 10, -4 }, { 6404, 10, -4 }, { -27607, 10, -4 }, { 22983, 10, -4 }, { -36267, 10, -4 }, { 16149, 10, -4 }, { 7514, 10, -4 }, { 5992, 10, -4 }, { -41827, 10, -4 }, { -50297, 10, -4 }, { -48027, 10, -4 } }, style { annotation { wavy, wedge-up, wedge-down, wedge-up, wedge-down }, aid1 { 9, 10, 11, 12, 13 }, aid2 { 14, 38, 18, 19, 2 } } } } } }, 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 { 121, 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 0008080140004809041208210002500004C0000BB183CBEEF4EF8000000000000000C000060000 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,3S,4S,5Z,7R)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8- [(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,3S,4S,5Z,7R)-3-hydroxy-8-[(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,3S,4S,5Z,7R)-7-[(2< I>E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(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,3S,4S,5Z,7R)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8- [(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,3S,4S,5Z,7R)-8-[(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,3S,4S,5Z,7R)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-5- [(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-8-[(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/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)1 5(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-14,19- 21,29,31,35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20-,21?,26-,27+,28+/m 1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "POOKHYNGUAZJAE-FAGNHOAMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { 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(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3( C(=C(C(=O)O3)C)O)C" }, { 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(=O)[C@@H]1C([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C @@]1(C(=O)[C@@]2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C" }, { 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 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }