PC-Compounds ::= { { id { id cid 70678703 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 8, 14, 10, 15, 12, 17, 48, 21, 32, 25, 55, 8, 9, 33, 34, 16, 35, 10, 12, 11, 14, 20, 13, 15, 17, 22, 19, 23, 27, 18, 21, 26, 21, 36, 24, 37, 25, 38, 39, 40, 41, 25, 42, 29, 43, 44, 45, 29, 30, 31, 46, 47, 49, 50, 51, 52, 53, 54, 56, 57, 58 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 16, below 35, parity any, type tetrahedral }, planar { left 26, ltop 18, lbottom 43, right 29, rtop 47, rbottom 28, 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 }, conformers { { x { { 57935, 10, -4 }, { 61997, 10, -4 }, { 896, 10, -2 }, { 97959, 10, -4 }, { 77712, 10, -4 }, { 24561, 10, -4 }, { 7417, 10, -3 }, { 67935, 10, -4 }, { 71945, 10, -4 }, { 62935, 10, -4 }, { 53926, 10, -4 }, { 80641, 10, -4 }, { 79943, 10, -4 }, { 517, 10, -2 }, { 70558, 10, -4 }, { 72274, 10, -4 }, { 89, 10, -1 }, { 88273, 10, -4 }, { 6958, 10, -3 }, { 464, 10, -2 }, { 78498, 10, -4 }, { 41796, 10, -4 }, { 66641, 10, -4 }, { 36423, 10, -4 }, { 34105, 10, -4 }, { 96557, 10, -4 }, { 82246, 10, -4 }, { 104132, 10, -4 }, { 95848, 10, -4 }, { 103423, 10, -4 }, { 113125, 10, -4 }, { 68686, 10, -4 }, { 79756, 10, -4 }, { 78036, 10, -4 }, { 64637, 10, -4 }, { 63964, 10, -4 }, { 4785, 10, -3 }, { 40486, 10, -4 }, { 71764, 10, -4 }, { 63148, 10, -4 }, { 61518, 10, -4 }, { 31895, 10, -4 }, { 102133, 10, -4 }, { 85739, 10, -4 }, { 84936, 10, -4 }, { 109268, 10, -4 }, { 90273, 10, -4 }, { 103122, 10, -4 }, { 97239, 10, -4 }, { 102984, 10, -4 }, { 109608, 10, -4 }, { 115837, 10, -4 }, { 118701, 10, -4 }, { 110414, 10, -4 }, { 2, 10, 0 }, { 66017, 10, -4 }, { 63089, 10, -4 }, { 71354, 10, -4 } }, y { { 32187, 10, -4 }, { -94, 10, -4 }, { 13328, 10, -4 }, { -3038, 10, -4 }, { -32983, 10, -4 }, { 2355, 10, -3 }, { 24369, 10, -4 }, { 32187, 10, -4 }, { 14619, 10, -4 }, { 1028, 10, -3 }, { 14619, 10, -4 }, { 8885, 10, -4 }, { -1508, 10, -4 }, { 24369, 10, -4 }, { -6027, 10, -4 }, { 41196, 10, -4 }, { -7481, 10, -4 }, { -18307, 10, -4 }, { -16833, 10, -4 }, { 7417, 10, -4 }, { -23014, 10, -4 }, { 27592, 10, -4 }, { 49459, 10, -4 }, { 10411, 10, -4 }, { 20566, 10, -4 }, { -23908, 10, -4 }, { 41944, 10, -4 }, { -39484, 10, -4 }, { -33883, 10, -4 }, { -49459, 10, -4 }, { -3511, 10, -3 }, { -37287, 10, -4 }, { 21678, 10, -4 }, { 29216, 10, -4 }, { 37436, 10, -4 }, { -19459, 10, -4 }, { 1389, 10, -4 }, { 33652, 10, -4 }, { 52951, 10, -4 }, { 54582, 10, -4 }, { 45966, 10, -4 }, { 6176, 10, -4 }, { -21196, 10, -4 }, { 36821, 10, -4 }, { 4753, 10, -3 }, { -42957, 10, -4 }, { -36594, 10, -4 }, { -6471, 10, -4 }, { -49019, 10, -4 }, { -55643, 10, -4 }, { -49898, 10, -4 }, { -40686, 10, -4 }, { -32399, 10, -4 }, { -29535, 10, -4 }, { 19351, 10, -4 }, { -31691, 10, -4 }, { -39956, 10, -4 }, { -42884, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 9, 9, 11, 11, 12, 13, 13, 14, 15, 17, 18, 19, 20, 22, 24 }, aid2 { 10, 15, 16, 10, 12, 14, 20, 13, 15, 17, 22, 19, 18, 21, 21, 24, 25, 25 } } } } } }, 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 { 798, 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 "2021.05.07" }, value ival 6 }, { 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 2 }, { 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 4 }, { 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 '00000371E07838000000000000000000000000000000000000003060 80000400000000814000001A00000800000D14A098023206800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B9078AECFCCE20000208000800004000041000 100000000000000000'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 "3,9-dihydroxy-6-isopropenyl-11-methoxy-10-[(E)-3-methylbut -1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one" }, { 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 "3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6-(1- methylethenyl)-6,7-dihydro[1]benzopyrano[3,2-d][1]benzoxepin-8-one" }, { 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 "3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl ]-6-prop-1-en-2-yl-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one" }, { 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 "3,9-dihydroxy-11-methoxy-10-[(E)-3-methylbut-1-enyl]-6-pro p-1-en-2-yl-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one" }, { 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 "11-methoxy-10-[(E)-3-methylbut-1-enyl]-3,9-bis(oxidanyl)-6 -prop-1-en-2-yl-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one" }, { 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 "3,9-dihydroxy-6-isopropenyl-11-methoxy-10-[(E)-3-methylbut -1-enyl]-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H26O6/c1-13(2)6-8-16-20(30-5)12-22-23(24(16)28 )25(29)18-11-19(14(3)4)31-21-10-15(27)7-9-17(21)26(18)32-22/h6-10,12-13,19,27- 28H,3,11H2,1-2,4-5H3/b8-6+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KULOJVAPXYSRNQ-SOFGYWHQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "434.17293854" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H26O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3 )C(=C)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)/C=C/C1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC( C3)C(=C)C)OC" }, { 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 { 852, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.17293854" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }