PC-Compounds ::= { { id { id cid 70682640 }, 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, 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, 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, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 8, 10, 12, 23, 15, 24, 18, 25, 14, 44, 13, 21, 26, 11, 12, 10, 13, 14, 16, 15, 17, 13, 19, 20, 18, 35, 22, 36, 19, 37, 21, 38, 22, 39, 27, 40, 41, 28, 42, 43, 29, 45, 46, 30, 47, 48, 31, 49, 32, 50, 33, 51, 34, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 { { 81301, 10, -4 }, { 98622, 10, -4 }, { 89961, 10, -4 }, { 46, 10, -1 }, { 63817, 10, -4 }, { 81301, 10, -4 }, { 124602, 10, -4 }, { 89961, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 89961, 10, -4 }, { 81301, 10, -4 }, { 63701, 10, -4 }, { 98622, 10, -4 }, { 63701, 10, -4 }, { 107282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 89961, 10, -4 }, { 3732, 10, -3 }, { 133263, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 141923, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 150583, 10, -4 }, { 63773, 10, -4 }, { 107282, 10, -4 }, { 49283, 10, -4 }, { 107282, 10, -4 }, { 121311, 10, -4 }, { 96501, 10, -4 }, { 92516, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 58484, 10, -4 }, { 41287, 10, -4 }, { 33317, 10, -4 }, { 137248, 10, -4 }, { 129277, 10, -4 }, { 112651, 10, -4 }, { 75932, 10, -4 }, { 28703, 10, -4 }, { 141923, 10, -4 }, { 112651, 10, -4 }, { 101913, 10, -4 }, { 75932, 10, -4 }, { 8667, 10, -3 }, { 19976, 10, -4 }, { 14643, 10, -4 }, { 155952, 10, -4 }, { 150583, 10, -4 } }, y { { -25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -2742, 10, -4 }, { 27846, 10, -4 }, { 275, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 17847, 10, -4 }, { -125, 10, -2 }, { -2847, 10, -4 }, { 25, 10, -2 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 2225, 10, -4 }, { -125, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { -2808, 10, -4 }, { -175, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 2158, 10, -4 }, { -125, 10, -2 }, { -9046, 10, -4 }, { 87, 10, -2 }, { 15829, 10, -4 }, { -237, 10, -2 }, { 6, 10, -2 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { 31008, 10, -4 }, { 699, 10, -3 }, { 6959, 10, -4 }, { -7751, 10, -4 }, { -7751, 10, -4 }, { 294, 10, -2 }, { -294, 10, -2 }, { -9008, 10, -4 }, { -237, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 8358, 10, -4 }, { -962, 10, -4 }, { -156, 10, -2 }, { -63, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 9, 9, 9, 10, 11, 11, 12, 14, 15, 16, 17, 18, 20, 21 }, aid2 { 8, 10, 12, 10, 13, 14, 16, 15, 17, 13, 19, 20, 18, 22, 19, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 773, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000800000C04A098023006800006008802A05200020208002420 000888014608C80C273686351E827960A5E01508B907C8ECACCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-diallyloxy-2-(2,4-diallyloxyphenyl)-5-hydroxy-chromen- 4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2,4-bis(prop-2-enoxy)phenyl]-5-hydroxy-3,7-bis(prop-2-e noxy)-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2,4-bis(prop-2-enoxy)phenyl]-5-hydroxy-3,7-bis(prop-2-e noxy)chromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2,4-bis(prop-2-enoxy)phenyl]-5-hydroxy-3,7-bis(prop-2-e noxy)chromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[2,4-bis(prop-2-enoxy)phenyl]-5-oxidanyl-3,7-bis(prop-2- enoxy)chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-diallyloxy-2-(2,4-diallyloxyphenyl)-5-hydroxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H26O7/c1-5-11-30-18-9-10-20(22(16-18)32-13-7-3 )26-27(33-14-8-4)25(29)24-21(28)15-19(31-12-6-2)17-23(24)34-26/h5-10,15-17,28H ,1-4,11-14H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JHZQQSBKUSGXGA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 54, 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 "462.16785316" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H26O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCOC1=CC(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OCC=C)O)OCC=C )OCC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C=CCOC1=CC(=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OCC=C)O)OCC=C )OCC=C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 834, 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 "462.16785316" } }, count { heavy-atom 34, 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 } } }