PC-Compounds ::= { { id { id cid 10040569 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 22, 22, 22 }, aid2 { 7, 12, 14, 31, 12, 17, 32, 21, 22, 19, 33, 8, 10, 23, 9, 24, 25, 11, 13, 15, 16, 12, 14, 17, 26, 18, 19, 27, 20, 28, 18, 29, 21, 21, 30, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 10, bottom 8, below 23, parity counterclockwise, 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 }, conformers { { x { { 69343, 10, -4 }, { 43198, 10, -4 }, { 60682, 10, -4 }, { 25381, 10, -4 }, { 103984, 10, -4 }, { 103984, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 78003, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 43083, 10, -4 }, { 86663, 10, -4 }, { 78003, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 95323, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 103984, 10, -4 }, { 69343, 10, -4 }, { 64668, 10, -4 }, { 56697, 10, -4 }, { 43154, 10, -4 }, { 86663, 10, -4 }, { 72634, 10, -4 }, { 28665, 10, -4 }, { 86663, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 103984, 10, -4 }, { 110184, 10, -4 }, { 103984, 10, -4 }, { 97784, 10, -4 } }, y { { -10746, 10, -4 }, { -26092, 10, -4 }, { -25746, 10, -4 }, { 4495, 10, -4 }, { 19254, 10, -4 }, { -746, 10, -4 }, { -746, 10, -4 }, { 4254, 10, -4 }, { -746, 10, -4 }, { 4254, 10, -4 }, { -10746, 10, -4 }, { -15746, 10, -4 }, { 4601, 10, -4 }, { -16093, 10, -4 }, { -746, 10, -4 }, { 14254, 10, -4 }, { -538, 10, -4 }, { -10954, 10, -4 }, { 4254, 10, -4 }, { 19254, 10, -4 }, { 14254, 10, -4 }, { 29254, 10, -4 }, { 5454, 10, -4 }, { 9003, 10, -4 }, { 9003, 10, -4 }, { 108, 10, -2 }, { -6946, 10, -4 }, { 17354, 10, -4 }, { -14075, 10, -4 }, { 25454, 10, -4 }, { -29254, 10, -4 }, { 1416, 10, -4 }, { -6946, 10, -4 }, { 29254, 10, -4 }, { 35454, 10, -4 }, { 29254, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 10, 10, 11, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 10, 11, 13, 15, 16, 14, 17, 18, 19, 20, 18, 21, 21 } } } } } }, 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 { 413, 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 3 }, { 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 2 }, { 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 '00000371C07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C14A09802320E80000600880220D208000208002420 000888010688C80D273686351A82716325E0150BB907C8ECFCCEA0000108001840004000021000 308000000000000000'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)-6,8-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroma n-1-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)-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihyd ro-1H-2-benzopyran-1-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)-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3, 4-dihydroisochromen-1-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)-6,8-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihyd roisochromen-1-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)-3-(4-methoxy-3-oxidanyl-phenyl)-6,8-bis(oxidanyl)-3,4 -dihydroisochromen-1-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)-6,8-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroma n-1-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/C16H14O6/c1-21-13-3-2-8(5-11(13)18)14-6-9-4-10(17 )7-12(19)15(9)16(20)22-14/h2-5,7,14,17-19H,6H2,1H3/t14-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MZKMQBPFGDJUFV-CQSZACIVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 28, 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 "302.07903816" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "302.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)C2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C(C=C1)[C@H]2CC3=C(C(=CC(=C3)O)O)C(=O)O2)O" }, { 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 { 962, 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 "302.07903816" } }, count { heavy-atom 22, 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 } } }