PC-Compounds ::= { { id { id cid 70683923 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 13, 18, 10, 42, 16, 32, 19, 22, 59, 26, 60, 10, 11, 14, 10, 12, 15, 11, 12, 13, 33, 34, 16, 20, 35, 36, 21, 37, 38, 19, 18, 19, 22, 23, 24, 39, 25, 40, 27, 26, 41, 28, 29, 30, 31, 27, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, 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, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 60682, 10, -4 }, { 103984, 10, -4 }, { 78003, 10, -4 }, { 60682, 10, -4 }, { 43198, 10, -4 }, { 25381, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 69343, 10, -4 }, { 103984, 10, -4 }, { 86663, 10, -4 }, { 69343, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 112644, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 121304, 10, -4 }, { 78003, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 129965, 10, -4 }, { 121304, 10, -4 }, { 69343, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 72634, 10, -4 }, { 107969, 10, -4 }, { 99998, 10, -4 }, { 88784, 10, -4 }, { 92769, 10, -4 }, { 112644, 10, -4 }, { 72634, 10, -4 }, { 43154, 10, -4 }, { 103984, 10, -4 }, { 28665, 10, -4 }, { 126865, 10, -4 }, { 135334, 10, -4 }, { 133065, 10, -4 }, { 127504, 10, -4 }, { 121304, 10, -4 }, { 115104, 10, -4 }, { 66243, 10, -4 }, { 63973, 10, -4 }, { 72443, 10, -4 }, { 83563, 10, -4 }, { 92033, 10, -4 }, { 89763, 10, -4 }, { 84203, 10, -4 }, { 78003, 10, -4 }, { 71803, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 } }, y { { 5746, 10, -4 }, { -9254, 10, -4 }, { 25746, 10, -4 }, { 35746, 10, -4 }, { 36092, 10, -4 }, { 5505, 10, -4 }, { 5746, 10, -4 }, { -9254, 10, -4 }, { 5746, 10, -4 }, { -4254, 10, -4 }, { 10746, 10, -4 }, { -4254, 10, -4 }, { 10746, 10, -4 }, { 10746, 10, -4 }, { -19254, 10, -4 }, { 20746, 10, -4 }, { 20746, 10, -4 }, { 10746, 10, -4 }, { 25746, 10, -4 }, { 5746, 10, -4 }, { -24254, 10, -4 }, { 26093, 10, -4 }, { 5399, 10, -4 }, { 10746, 10, -4 }, { -34254, 10, -4 }, { 10538, 10, -4 }, { 20954, 10, -4 }, { 5746, 10, -4 }, { 20746, 10, -4 }, { -39254, 10, -4 }, { -39254, 10, -4 }, { 35746, 10, -4 }, { 16946, 10, -4 }, { -7354, 10, -4 }, { 15496, 10, -4 }, { 15496, 10, -4 }, { -2508, 10, -3 }, { -18177, 10, -4 }, { -454, 10, -4 }, { -21154, 10, -4 }, { -8, 10, -2 }, { -15454, 10, -4 }, { 24075, 10, -4 }, { 377, 10, -4 }, { 2646, 10, -4 }, { 11115, 10, -4 }, { 20746, 10, -4 }, { 26946, 10, -4 }, { 20746, 10, -4 }, { -33885, 10, -4 }, { -42354, 10, -4 }, { -44623, 10, -4 }, { -44623, 10, -4 }, { -42354, 10, -4 }, { -33885, 10, -4 }, { 35746, 10, -4 }, { 41946, 10, -4 }, { 35746, 10, -4 }, { 39254, 10, -4 }, { 8584, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 8, 9, 9, 13, 16, 17, 17, 17, 18, 22, 23, 26 }, aid2 { 13, 18, 10, 11, 10, 12, 11, 12, 16, 19, 18, 19, 22, 23, 27, 26, 27 } } } } } }, 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 { 743, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000800000C048098023206800006008802A05200020208002420 000088014608C80C273686351E827960A5E01508B907C8ECECCE20000208000800004000041000 100000000000000000'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 "5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phen yl]-3-methoxy-chromen-4-one" }, { 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 "5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phen yl]-3-methoxy-1-benzopyran-4-one" }, { 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 "5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phen yl]-3-methoxychromen-4-one" }, { 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 "5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phen yl]-3-methoxychromen-4-one" }, { 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 "2-[3,5-bis(3-methylbut-2-enyl)-4-oxidanyl-phenyl]-3-methox y-5,7-bis(oxidanyl)chromen-4-one" }, { 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 "5,7-dihydroxy-2-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phen yl]-3-methoxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H28O6/c1-14(2)6-8-16-10-18(11-17(23(16)29)9-7- 15(3)4)25-26(31-5)24(30)22-20(28)12-19(27)13-21(22)32-25/h6-7,10-13,27-29H,8-9 H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OABSCYOEXNPPTI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.18858861" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H28O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=C(C(=O)C3=C(C=C(C=C3O2)O) O)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C2=C(C(=O)C3=C(C=C(C=C3O2)O) O)OC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 962, 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 "436.18858861" } }, count { heavy-atom 32, 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 1, tautomers -1 } } }