PC-Compound ::= { id { id cid 162350 }, 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, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 13, 15, 11, 39, 12, 40, 14, 41, 17, 43, 18, 44, 19, 45, 22, 24, 23, 31, 51, 12, 13, 32, 14, 33, 16, 34, 15, 35, 17, 36, 18, 19, 37, 38, 20, 21, 22, 23, 22, 42, 25, 25, 26, 46, 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, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 13, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 14, bottom 11, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 16, bottom 11, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 4, top 12, bottom 15, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 14, bottom 17, 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 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 94931, 10, -4 }, { 94815, 10, -4 }, { 138555, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94931, 10, -4 }, { 103991, 10, -4 }, { 103991, 10, -4 }, { 112632, 10, -4 }, { 121312, 10, -4 }, { 112594, 10, -4 }, { 129953, 10, -4 }, { 121235, 10, -4 }, { 129914, 10, -4 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 67372, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 2, 10, 0 }, { 827, 10, -2 }, { 6001, 10, -3 }, { 109349, 10, -4 }, { 121336, 10, -4 }, { 107212, 10, -4 }, { 135334, 10, -4 }, { 121211, 10, -4 }, { 143936, 10, -4 } }, y { { 1379, 10, -4 }, { -18621, 10, -4 }, { -28621, 10, -4 }, { -18621, 10, -4 }, { -3621, 10, -4 }, { -13621, 10, -4 }, { 16379, 10, -4 }, { 16726, 10, -4 }, { -13967, 10, -4 }, { 31721, 10, -4 }, { -13621, 10, -4 }, { -18621, 10, -4 }, { -3621, 10, -4 }, { -13621, 10, -4 }, { -3621, 10, -4 }, { 1379, 10, -4 }, { 1379, 10, -4 }, { -3621, 10, -4 }, { 11379, 10, -4 }, { 1379, 10, -4 }, { 16379, 10, -4 }, { 11379, 10, -4 }, { -3967, 10, -4 }, { 11587, 10, -4 }, { 1171, 10, -4 }, { 16621, 10, -4 }, { 11654, 10, -4 }, { 26621, 10, -4 }, { 16688, 10, -4 }, { 31654, 10, -4 }, { 26687, 10, -4 }, { -10521, 10, -4 }, { -21721, 10, -4 }, { -7871, 10, -4 }, { -19821, 10, -4 }, { 2579, 10, -4 }, { 6129, 10, -4 }, { 6129, 10, -4 }, { -24821, 10, -4 }, { -31721, 10, -4 }, { -24821, 10, -4 }, { 22579, 10, -4 }, { -521, 10, -4 }, { -16721, 10, -4 }, { 22579, 10, -4 }, { -195, 10, -3 }, { 5454, 10, -4 }, { 297, 10, -2 }, { 13608, 10, -4 }, { 37854, 10, -4 }, { 28642, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 12, 13, 14, 15, 16, 16, 18, 19, 20, 20, 21, 23, 24, 26, 26, 27, 28, 29, 30 }, aid2 { 22, 24, 2, 3, 34, 4, 17, 18, 19, 20, 21, 22, 23, 22, 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 { 69, 10, 1 } }, { 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 7 }, { 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 3 }, { 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 000000000000814000001A00000800000C14A098023006800006008802A0520000020800242000 0888010608C80D373686351A827960A5E0150BB907C8ECFCCE2000020800080000400004100010 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 "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5- trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]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 "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5- trihydroxy-6-(hydroxymethyl)-2-oxanyl]-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 "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5- trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-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 "6-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)ox an-2-yl]-2-(4-hydroxyphenyl)-5,7-bis(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 "5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5- trihydroxy-6-methylol-tetrahydropyran-2-yl]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/c22-7-14-17(26)19(28)20(29)21(31-14)16-11 (25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H ,7H2/t14-,17-,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 "MYXNWGACZJSMBT-VJXVFPJBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 2, 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)O)C4C(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 { 177, 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 57 } }