PC-Compounds ::= { { id { id cid 11068391 }, 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 }, 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, 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, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 7, 11, 8, 18, 14, 25, 17, 21, 18, 20, 8, 12, 13, 9, 27, 10, 28, 29, 11, 14, 15, 30, 31, 32, 33, 34, 35, 16, 17, 36, 17, 20, 19, 23, 24, 37, 22, 22, 26, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 7, bottom 9, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 72901, 10, -4 }, { 90602, 10, -4 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 81884, 10, -4 }, { 37817, 10, -4 }, { 81962, 10, -4 }, { 81962, 10, -4 }, { 72901, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 91962, 10, -4 }, { 86928, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 90564, 10, -4 }, { 99205, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 99166, 10, -4 }, { 107884, 10, -4 }, { 63961, 10, -4 }, { 2, 10, 0 }, { 81926, 10, -4 }, { 76837, 10, -4 }, { 68855, 10, -4 }, { 91938, 10, -4 }, { 98162, 10, -4 }, { 91985, 10, -4 }, { 81547, 10, -4 }, { 90008, 10, -4 }, { 9231, 10, -3 }, { 55301, 10, -4 }, { 104562, 10, -4 }, { 23284, 10, -4 }, { 105366, 10, -4 }, { 99142, 10, -4 }, { 92966, 10, -4 }, { 104805, 10, -4 }, { 113266, 10, -4 }, { 110964, 10, -4 }, { 67062, 10, -4 }, { 69331, 10, -4 }, { 60862, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -2104, 10, -3 }, { -452, 10, -4 }, { 9306, 10, -4 }, { -2104, 10, -3 }, { 14514, 10, -4 }, { 9652, 10, -4 }, { -15902, 10, -4 }, { -5485, 10, -4 }, { -347, 10, -4 }, { -5694, 10, -4 }, { -15694, 10, -4 }, { -1594, 10, -3 }, { -24581, 10, -4 }, { -694, 10, -4 }, { -20694, 10, -4 }, { -5694, 10, -4 }, { -15694, 10, -4 }, { 9548, 10, -4 }, { 14581, 10, -4 }, { -347, 10, -4 }, { -15902, 10, -4 }, { -5485, 10, -4 }, { 24581, 10, -4 }, { 9615, 10, -4 }, { 14306, 10, -4 }, { -20935, 10, -4 }, { 715, 10, -4 }, { 4443, 10, -4 }, { 4351, 10, -4 }, { -2214, 10, -3 }, { -15964, 10, -4 }, { -974, 10, -3 }, { -2766, 10, -3 }, { -29962, 10, -4 }, { -21502, 10, -4 }, { -26894, 10, -4 }, { 17702, 10, -4 }, { -2365, 10, -4 }, { 24605, 10, -4 }, { 30781, 10, -4 }, { 24557, 10, -4 }, { 4233, 10, -4 }, { 6535, 10, -4 }, { 14996, 10, -4 }, { 8937, 10, -4 }, { 17406, 10, -4 }, { 19676, 10, -4 }, { -15578, 10, -4 }, { -24056, 10, -4 }, { -26292, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 10, 10, 11, 14, 15, 16, 16, 20, 21 }, aid2 { 17, 21, 2, 11, 14, 15, 16, 17, 17, 20, 22, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 607, 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 6 }, { 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 0 }, { 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 4 }, { 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 '00000371E07838000000000000000000000000000000000000003440 80000000000000910000001A00000000000D54A09802320E800004008802A0D208000208002420 000088010608C80D273684351A823960A5E0150AA907C8ECFCCE20000208000800004000041000 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 "[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3, 2-g]chromen-3-yl] 2-methylpropanoate" }, { 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-methylpropanoic acid [(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g][1]benzopyran-3 -yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropy rano[3,2-g]chromen-3-yl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(3R)-5-methoxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3, 2-g]chromen-3-yl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(3R)-5-methoxy-2,2,8-trimethyl-6-oxidanylidene-3,4-dihydr opyrano[3,2-g]chromen-3-yl] 2-methylpropanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methylpropionic acid [(3R)-6-keto-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-3-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H24O6/c1-10(2)19(22)25-16-8-12-14(26-20(16,4)5 )9-15-17(18(12)23-6)13(21)7-11(3)24-15/h7,9-10,16H,8H2,1-6H3/t16-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YLXXSWJDIFLXSG-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "360.15728848" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H24O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C(C3)OC(=O)C(C)C)(C)C)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@@H](C3)OC(=O)C(C)C)(C)C)OC" }, { 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 { 711, 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 "360.15728848" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }