PC-Compounds ::= { { id { id cid 146694 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 21, 21, 21 }, aid2 { 6, 11, 15, 31, 11, 20, 21, 18, 32, 7, 9, 22, 8, 23, 24, 10, 12, 13, 14, 11, 15, 16, 25, 18, 26, 19, 27, 17, 17, 28, 29, 20, 20, 30, 33, 34, 35 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 9, bottom 7, below 22, 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 }, conformers { { x { { 55321, 10, -4 }, { 29176, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 50646, 10, -4 }, { 42675, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 23843, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -10746, 10, -4 }, { -26092, 10, -4 }, { -25746, 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 }, { -746, 10, -4 }, { 14254, 10, -4 }, { -16093, 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 }, { 2583, 10, -4 }, { -14075, 10, -4 }, { 25454, 10, -4 }, { -29254, 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 { 6, 8, 8, 9, 9, 10, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 9, 10, 12, 13, 14, 15, 16, 18, 19, 17, 17, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 385, 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 2 }, { 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 000888010688C80D273686351A82716325E0110BB907C8ECFCCEA0000100001840004000020000 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)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-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)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-1 H-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)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-di hydroisochromen-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)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydrois ochromen-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)-8-oxidanyl-3,4-dihydr oisochromen-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)-8-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)isochroman-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/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4- 11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/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 "PBILBHLAPJTJOT-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 { 31, 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 "286.08412354" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.28" }, { 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)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)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 { 76, 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 "286.08412354" } }, 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 } } }