PC-Compounds ::= { { id { id cid 637262 }, 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, 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, 6, 7, 7, 8, 8, 8, 9, 11, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 11, 12, 23, 15, 44, 10, 17, 45, 7, 9, 10, 12, 17, 10, 11, 15, 14, 18, 13, 14, 21, 31, 16, 19, 20, 32, 33, 20, 34, 22, 35, 36, 37, 38, 39, 40, 24, 41, 25, 42, 43, 26, 27, 28, 46, 47, 48, 49, 50, 51, 52, 29, 30, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 81301, 10, -4 }, { 116602, 10, -4 }, { 63817, 10, -4 }, { 81301, 10, -4 }, { 107387, 10, -4 }, { 89961, 10, -4 }, { 98901, 10, -4 }, { 72641, 10, -4 }, { 89961, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 107961, 10, -4 }, { 107961, 10, -4 }, { 98901, 10, -4 }, { 63701, 10, -4 }, { 54641, 10, -4 }, { 98785, 10, -4 }, { 63701, 10, -4 }, { 46, 10, -1 }, { 54641, 10, -4 }, { 116602, 10, -4 }, { 3732, 10, -3 }, { 125282, 10, -4 }, { 2868, 10, -3 }, { 133923, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 142602, 10, -4 }, { 151243, 10, -4 }, { 142641, 10, -4 }, { 98829, 10, -4 }, { 96597, 10, -4 }, { 92692, 10, -4 }, { 63773, 10, -4 }, { 50003, 10, -4 }, { 42033, 10, -4 }, { 49283, 10, -4 }, { 113482, 10, -4 }, { 12196, 10, -3 }, { 119723, 10, -4 }, { 37296, 10, -4 }, { 121315, 10, -4 }, { 129285, 10, -4 }, { 58484, 10, -4 }, { 107315, 10, -4 }, { 133899, 10, -4 }, { 16921, 10, -4 }, { 14619, 10, -4 }, { 23079, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 154364, 10, -4 }, { 1566, 10, -2 }, { 148122, 10, -4 }, { 136441, 10, -4 }, { 142665, 10, -4 }, { 148841, 10, -4 } }, y { { -20649, 10, -4 }, { -408, 10, -4 }, { 9697, 10, -4 }, { 9351, 10, -4 }, { 14796, 10, -4 }, { -5649, 10, -4 }, { -303, 10, -4 }, { -5649, 10, -4 }, { -15649, 10, -4 }, { -649, 10, -4 }, { -15649, 10, -4 }, { -5441, 10, -4 }, { -15858, 10, -4 }, { -20996, 10, -4 }, { -303, 10, -4 }, { -5441, 10, -4 }, { 9697, 10, -4 }, { -20996, 10, -4 }, { -408, 10, -4 }, { -15858, 10, -4 }, { -20891, 10, -4 }, { -5374, 10, -4 }, { -5374, 10, -4 }, { -341, 10, -4 }, { -341, 10, -4 }, { -5308, 10, -4 }, { 9659, 10, -4 }, { -5308, 10, -4 }, { -274, 10, -4 }, { -15308, 10, -4 }, { -27196, 10, -4 }, { 15498, 10, -4 }, { 8549, 10, -4 }, { -27196, 10, -4 }, { 4326, 10, -4 }, { 4357, 10, -4 }, { -18978, 10, -4 }, { -26248, 10, -4 }, { -24012, 10, -4 }, { -15534, 10, -4 }, { -11574, 10, -4 }, { -10139, 10, -4 }, { -10108, 10, -4 }, { 12858, 10, -4 }, { 20996, 10, -4 }, { 5859, 10, -4 }, { 74, 10, -4 }, { -8387, 10, -4 }, { -10689, 10, -4 }, { 9635, 10, -4 }, { 15859, 10, -4 }, { 9683, 10, -4 }, { -5632, 10, -4 }, { 2846, 10, -4 }, { 5083, 10, -4 }, { -15332, 10, -4 }, { -21508, 10, -4 }, { -15284, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 8, 8, 8, 9, 11, 12, 13, 15, 16, 18 }, aid2 { 9, 11, 7, 9, 10, 12, 10, 11, 15, 14, 18, 13, 14, 16, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 661, 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 5 }, { 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 2 }, { 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 6 }, { 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 '00000371E07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80C373686351A827960A5E01508B907CAE8FC8EE100030800180000C200061000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enox y)-7-(3-methylbut-2-enyl)xanthen-9-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 "8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enox y)-7-(3-methylbut-2-enyl)-9-xanthenone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enox y)-7-(3-methylbut-2-enyl)xanthen-9-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-hydroxy-1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enox y)-7-(3-methylbut-2-enyl)xanthen-9-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(hydroxymethyl)-3-methyl-2-(3-methylbut-2-enoxy)-7-(3-me thylbut-2-enyl)-8-oxidanyl-xanthen-9-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "8-hydroxy-3-methyl-2-(3-methylbut-2-enoxy)-7-(3-methylbut- 2-enyl)-1-methylol-xanthone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H28O5/c1-14(2)6-7-17-8-9-19-22(23(17)27)24(28) 21-18(13-26)25(29-11-10-15(3)4)16(5)12-20(21)30-19/h6,8-10,12,26-27H,7,11,13H2 ,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MDBQNLFOBADTEY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 6, 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 "408.19367399" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H28O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(O2)C=CC(=C3O)CC=C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(O2)C=CC(=C3O)CC=C(C)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 { 76, 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 "408.19367399" } }, count { heavy-atom 30, 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 } } }