PC-Compounds ::= { { id { id cid 439246 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19 }, aid2 { 6, 11, 10, 12, 30, 17, 31, 20, 32, 7, 8, 21, 10, 22, 23, 14, 15, 10, 11, 12, 13, 16, 17, 24, 18, 25, 19, 26, 17, 27, 20, 28, 20, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 8, below 21, 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 }, conformers { { x { { 60682, 10, -4 }, { 60682, 10, -4 }, { 43198, 10, -4 }, { 25381, 10, -4 }, { 103984, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 78003, 10, -4 }, { 52022, 10, -4 }, { 60682, 10, -4 }, { 52022, 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 }, { 69343, 10, -4 }, { 75449, 10, -4 }, { 71463, 10, -4 }, { 43154, 10, -4 }, { 86663, 10, -4 }, { 72634, 10, -4 }, { 28665, 10, -4 }, { 100693, 10, -4 }, { 86663, 10, -4 }, { 37865, 10, -4 }, { 2, 10, 0 }, { 109353, 10, -4 } }, y { { -9254, 10, -4 }, { 20746, 10, -4 }, { 21092, 10, -4 }, { -9495, 10, -4 }, { -24254, 10, -4 }, { -4254, 10, -4 }, { 5746, 10, -4 }, { -9254, 10, -4 }, { 5746, 10, -4 }, { 10746, 10, -4 }, { -4254, 10, -4 }, { 11093, 10, -4 }, { -9601, 10, -4 }, { -4254, 10, -4 }, { -19254, 10, -4 }, { 5954, 10, -4 }, { -4462, 10, -4 }, { -9254, 10, -4 }, { -24254, 10, -4 }, { -19254, 10, -4 }, { -10454, 10, -4 }, { 4669, 10, -4 }, { 11572, 10, -4 }, { -158, 10, -2 }, { 1946, 10, -4 }, { -22354, 10, -4 }, { 9075, 10, -4 }, { -6154, 10, -4 }, { -30454, 10, -4 }, { 24254, 10, -4 }, { -6416, 10, -4 }, { -21154, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 8, 8, 9, 9, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 8, 14, 15, 11, 12, 13, 16, 17, 18, 19, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 363, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07038000000000000000000000000000000000000003460 80000000000000914000001A00000800000C14A098023006800006008802A05200000208002420 000888010608C80C273686351A827960A5E01508B90788ECECCE20000008000800004000001000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-be nzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydroc hromen-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen- 4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochro men-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5- 10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FTVWIRXFELQLPI-ZDUSSCGKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 24, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.06847348" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C15H12O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 87, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.06847348" } }, count { heavy-atom 20, 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 } } }