PC-Compounds ::= { { id { id cid 5321896 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 42, 21, 24, 18, 45, 19, 46, 23, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 18, 19, 20, 22, 21, 23, 22, 43, 25, 25, 26, 44, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50, 51 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 3, top 12, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 5, top 15, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 16, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 2, bottom 13, below 36, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 5135, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 6851, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 95033, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 86431, 10, -4 }, { 7749, 10, -3 }, { 86511, 10, -4 }, { 77452, 10, -4 }, { 68772, 10, -4 }, { 86093, 10, -4 }, { 68734, 10, -4 }, { 86054, 10, -4 }, { 77375, 10, -4 }, { 5672, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 91892, 10, -4 }, { 85991, 10, -4 }, { 45981, 10, -4 }, { 63415, 10, -4 }, { 91474, 10, -4 }, { 63353, 10, -4 }, { 91412, 10, -4 }, { 77351, 10, -4 } }, y { { -21296, 10, -4 }, { -21296, 10, -4 }, { -51296, 10, -4 }, { -41296, 10, -4 }, { -41296, 10, -4 }, { -26296, 10, -4 }, { 19119, 10, -4 }, { -11296, 10, -4 }, { -11296, 10, -4 }, { 3672, 10, -4 }, { -41296, 10, -4 }, { -36296, 10, -4 }, { -36296, 10, -4 }, { -26296, 10, -4 }, { -26296, 10, -4 }, { -21296, 10, -4 }, { -11296, 10, -4 }, { -6296, 10, -4 }, { -6296, 10, -4 }, { 3704, 10, -4 }, { 8704, 10, -4 }, { 3704, 10, -4 }, { 8772, 10, -4 }, { 24396, 10, -4 }, { 19188, 10, -4 }, { 34396, 10, -4 }, { 39363, 10, -4 }, { 3943, 10, -3 }, { 49363, 10, -4 }, { 4943, 10, -3 }, { 54396, 10, -4 }, { -44396, 10, -4 }, { -33196, 10, -4 }, { -33196, 10, -4 }, { -20096, 10, -4 }, { -20096, 10, -4 }, { -16547, 10, -4 }, { -16547, 10, -4 }, { -54396, 10, -4 }, { -47496, 10, -4 }, { -47496, 10, -4 }, { -23196, 10, -4 }, { 6804, 10, -4 }, { 22268, 10, -4 }, { -17496, 10, -4 }, { -8196, 10, -4 }, { 36242, 10, -4 }, { 3635, 10, -3 }, { 52442, 10, -4 }, { 5255, 10, -3 }, { 60596, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 11, 12, 13, 14, 15, 17, 17, 18, 19, 20, 20, 21, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 21, 24, 3, 4, 5, 16, 2, 18, 19, 20, 22, 21, 23, 22, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 677, 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 "2021.05.07" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E0783C000000000000000000000000000000000000003460 81000000000000814000001A00000800000C14B09803300E800006008802A05200000208002420 000888010688C81D373686351AA27963A5E0150FB907CAECBCCE21000108000840004200021000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydrox y-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydro xy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5 S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydrox y-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl) oxan-2-yl]oxy-5,7-bis(oxidanyl)-2-phenyl-chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5,7-dihydroxy-2-phenyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydrox y-6-methylol-tetrahydropyran-2-yl]oxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H20O10/c22-8-14-16(25)18(27)19(28)21(30-14)31- 20-11(24)7-13-15(17(20)26)10(23)6-12(29-13)9-4-2-1-3-5-9/h1-7,14,16,18-19,21-2 2,24-28H,8H2/t14-,16-,18+,19-,21+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WTYYPLMAODUDGW-QOUKUZOOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 9, 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 "432.10564683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20O10" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4C(C(C(C(O4)CO) O)O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@ H]([C@@H]([C@H](O4)CO)O)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 "2021.05.07" }, value fval { 166, 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 "432.10564683" } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }