PC-Compounds ::= { { id { id cid 11033588 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 10, 7, 32, 13, 20, 16, 18, 17, 7, 11, 12, 8, 22, 9, 23, 24, 10, 13, 14, 25, 26, 27, 28, 29, 30, 15, 16, 31, 16, 17, 19, 19, 21, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 6, bottom 8, below 22, 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 }, conformers { { x { { 39061, 10, -4 }, { 21359, 10, -4 }, { 5666, 10, -3 }, { 7426, 10, -3 }, { 74144, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 48, 10, -1 }, { 48, 10, -1 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 5666, 10, -3 }, { 5666, 10, -3 }, { 6532, 10, -3 }, { 6532, 10, -3 }, { 7426, 10, -3 }, { 83321, 10, -4 }, { 83321, 10, -4 }, { 48, 10, -1 }, { 91962, 10, -4 }, { 30036, 10, -4 }, { 43107, 10, -4 }, { 35124, 10, -4 }, { 19976, 10, -4 }, { 138, 10, -2 }, { 20024, 10, -4 }, { 19652, 10, -4 }, { 21954, 10, -4 }, { 30415, 10, -4 }, { 5666, 10, -3 }, { 21383, 10, -4 }, { 88678, 10, -4 }, { 511, 10, -2 }, { 42631, 10, -4 }, { 449, 10, -2 }, { 88841, 10, -4 }, { 97319, 10, -4 }, { 95082, 10, -4 } }, y { { -15903, 10, -4 }, { 4685, 10, -4 }, { 14444, 10, -4 }, { -15903, 10, -4 }, { 1479, 10, -3 }, { -10764, 10, -4 }, { -348, 10, -4 }, { 479, 10, -3 }, { -556, 10, -4 }, { -10556, 10, -4 }, { -10803, 10, -4 }, { -19444, 10, -4 }, { 4444, 10, -4 }, { -15556, 10, -4 }, { -556, 10, -4 }, { -10556, 10, -4 }, { 479, 10, -3 }, { -10764, 10, -4 }, { -348, 10, -4 }, { 19444, 10, -4 }, { -15798, 10, -4 }, { 5852, 10, -4 }, { 9488, 10, -4 }, { 9581, 10, -4 }, { -4603, 10, -4 }, { -10827, 10, -4 }, { -17003, 10, -4 }, { -16364, 10, -4 }, { -24825, 10, -4 }, { -22523, 10, -4 }, { -21756, 10, -4 }, { 10885, 10, -4 }, { 2773, 10, -4 }, { 24813, 10, -4 }, { 22544, 10, -4 }, { 14074, 10, -4 }, { -21155, 10, -4 }, { -18918, 10, -4 }, { -1044, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 9, 9, 10, 13, 14, 15, 15, 17, 18 }, aid2 { 16, 18, 2, 10, 13, 14, 15, 16, 16, 17, 19, 19 } } } } } }, 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 { 469, 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 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 1 }, { 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 80000000000000910000001A00000800000C54A098023206800006008802A05200000208002420 000088010608C80D373684351A827960A5E0150BA907C8ECFCCE20000208000800004000041000 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)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano [3,2-g]chromen-6-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 "(3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano [3,2-g][1]benzopyran-6-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydr opyrano[3,2-g]chromen-6-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano [3,2-g]chromen-6-one" }, { 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-3-oxidanyl-3,4-dihydropyran o[3,2-g]chromen-6-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3R)-3-hydroxy-5-methoxy-2,2,8-trimethyl-3,4-dihydropyrano [3,2-g]chromen-6-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H18O5/c1-8-5-10(17)14-12(20-8)7-11-9(15(14)19- 4)6-13(18)16(2,3)21-11/h5,7,13,18H,6H2,1-4H3/t13-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SGCZPPRRLCNDAZ-CYBMUJFWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 19, 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 "290.11542367" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H18O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "290.31" }, { 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)O)(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)O)(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 { 65, 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 "290.11542367" } }, count { heavy-atom 21, 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 } } }