PC-Compounds ::= { { id { id cid 70696494 }, 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, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 7, 12, 11, 13, 31, 17, 22, 19, 32, 20, 33, 8, 9, 23, 11, 24, 25, 15, 16, 11, 12, 13, 14, 18, 17, 26, 20, 27, 19, 28, 18, 29, 21, 21, 30, 34, 35, 36 }, order { single, single, double, single, single, 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, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 23, 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 }, conformers { { x { { 63981, 10, -4 }, { 63981, 10, -4 }, { 46497, 10, -4 }, { 2868, 10, -3 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 46453, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 31963, 10, -4 }, { 103991, 10, -4 }, { 41164, 10, -4 }, { 112651, 10, -4 }, { 95331, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -2704, 10, -4 }, { 27296, 10, -4 }, { 27642, 10, -4 }, { -2945, 10, -4 }, { 2296, 10, -4 }, { -27704, 10, -4 }, { 2296, 10, -4 }, { 12296, 10, -4 }, { -2704, 10, -4 }, { 12296, 10, -4 }, { 17296, 10, -4 }, { 2296, 10, -4 }, { 17643, 10, -4 }, { -3051, 10, -4 }, { -12704, 10, -4 }, { 2296, 10, -4 }, { 2088, 10, -4 }, { 12504, 10, -4 }, { -2704, 10, -4 }, { -17704, 10, -4 }, { -12704, 10, -4 }, { 2021, 10, -4 }, { -3904, 10, -4 }, { 1122, 10, -3 }, { 18122, 10, -4 }, { -925, 10, -3 }, { -15804, 10, -4 }, { 8496, 10, -4 }, { 15625, 10, -4 }, { -15804, 10, -4 }, { 30804, 10, -4 }, { -804, 10, -4 }, { -30804, 10, -4 }, { 7402, 10, -4 }, { 51, 10, -2 }, { -336, 10, -3 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 10, 10, 12, 13, 14, 15, 16, 17, 19, 20 }, aid2 { 9, 15, 16, 12, 13, 14, 18, 17, 20, 19, 18, 21, 21 } } } } } }, 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 { 403, 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 6 }, { 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 2 }, { 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 '00000371C07838000000000000000000000000000000000000003460 80000000000000914000001A00000800000C14A098023206800006008802A05200000208002420 000088010608C80C273686351A827960A5E01508B907C8ECFCCE20000108000800004000021000 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)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-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)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,4-dihyd ro-2H-1-benzopyran-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)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2, 3-dihydrochromen-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)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-2,3-dihyd rochromen-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-[3,5-bis(oxidanyl)phenyl]-7-methoxy-5-oxidanyl-2,3- dihydrochromen-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)-2-(3,5-dihydroxyphenyl)-5-hydroxy-7-methoxy-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/C16H14O6/c1-21-11-5-12(19)16-13(20)7-14(22-15(16) 6-11)8-2-9(17)4-10(18)3-8/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YEYLMQKEGSQNGZ-AWEZNQCLSA-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 "302.07903816" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H14O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "302.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC(=CC(=C3)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC(=CC(=C3)O)O)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 { 962, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, 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 45 } } }