PC-Compound ::= { id { id cid 5280704 }, 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, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 14, 15, 15, 17, 11, 39, 12, 40, 13, 41, 16, 42, 20, 24, 22, 46, 23, 31, 51, 12, 13, 32, 14, 33, 15, 34, 16, 35, 36, 37, 38, 18, 19, 20, 43, 22, 44, 21, 22, 23, 25, 25, 26, 45, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50 }, order { 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, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, 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 { { 121292, 10, -4 }, { 103972, 10, -4 }, { 121408, 10, -4 }, { 13869, 10, -3 }, { 104049, 10, -4 }, { 138574, 10, -4 }, { 68671, 10, -4 }, { 86155, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 121369, 10, -4 }, { 13001, 10, -3 }, { 11269, 10, -3 }, { 129972, 10, -4 }, { 112651, 10, -4 }, { 138613, 10, -4 }, { 95331, 10, -4 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 8627, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 116012, 10, -4 }, { 130034, 10, -4 }, { 112714, 10, -4 }, { 129948, 10, -4 }, { 107294, 10, -4 }, { 140756, 10, -4 }, { 144714, 10, -4 }, { 126789, 10, -4 }, { 144047, 10, -4 }, { 104073, 10, -4 }, { 143931, 10, -4 }, { 86199, 10, -4 }, { 100688, 10, -4 }, { 54641, 10, -4 }, { 91488, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 } }, y { { 9562, 10, -4 }, { 9495, 10, -4 }, { -20438, 10, -4 }, { -10371, 10, -4 }, { -10504, 10, -4 }, { 19629, 10, -4 }, { 9254, 10, -4 }, { -21092, 10, -4 }, { -20746, 10, -4 }, { 24254, 10, -4 }, { -10438, 10, -4 }, { -5404, 10, -4 }, { -5471, 10, -4 }, { 4596, 10, -4 }, { 4529, 10, -4 }, { 9629, 10, -4 }, { 4462, 10, -4 }, { 9601, 10, -4 }, { -5954, 10, -4 }, { 4254, 10, -4 }, { -5746, 10, -4 }, { -11093, 10, -4 }, { -10746, 10, -4 }, { 4254, 10, -4 }, { -5746, 10, -4 }, { 9254, 10, -4 }, { 19254, 10, -4 }, { 4254, 10, -4 }, { 24254, 10, -4 }, { 9254, 10, -4 }, { 19254, 10, -4 }, { -13558, 10, -4 }, { -11604, 10, -4 }, { -11671, 10, -4 }, { 10796, 10, -4 }, { 1408, 10, -4 }, { 3811, 10, -4 }, { 10729, 10, -4 }, { -23517, 10, -4 }, { -725, 10, -3 }, { -16704, 10, -4 }, { 2275, 10, -3 }, { 158, 10, -2 }, { -9075, 10, -4 }, { -8846, 10, -4 }, { -24254, 10, -4 }, { 22354, 10, -4 }, { -1946, 10, -4 }, { 30454, 10, -4 }, { 6154, 10, -4 }, { 21154, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, 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, 21, 21, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 20, 24, 3, 4, 5, 16, 2, 18, 19, 20, 22, 21, 22, 23, 25, 25, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 675, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E0783C00000000000000000000000000000000000000346081 000000000000814000001A00000800000C14B09803300E800006008802A0520000020800242000 0888010608C81D373686351AA27960A5E0150FB907C8ECACCE2000000800080000400000100010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trih ydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-tri hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trih ydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)ox an-2-yl]oxy-2-(4-hydroxyphenyl)-5-oxidanyl-chromen-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trih ydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11 -5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H 2/t16-,18-,19+,20-,21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "KMOUJOKENFFTPU-QNDFHXLGSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { -1, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 432105647, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C21H20O10" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4323775, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O) O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@ @H]([C@H](O4)CO)O)O)O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 166, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 432105647, 10, -6 } } }, 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 24 } }