PC-Compound ::= { id { id cid 5281706 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 11, 11, 12, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 22 }, aid2 { 9, 13, 15, 22, 12, 29, 10, 17, 30, 21, 34, 9, 10, 12, 10, 11, 13, 14, 17, 18, 16, 24, 15, 23, 16, 25, 19, 20, 26, 21, 27, 21, 28, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 63301, 10, -4 }, { 98602, 10, -4 }, { 80785, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 98564, 10, -4 }, { 80829, 10, -4 }, { 49272, 10, -4 }, { 95319, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 86118, 10, -4 }, { 31951, 10, -4 }, { 104764, 10, -4 }, { 9854, 10, -3 }, { 92364, 10, -4 }, { 2, 10, 0 } }, y { { 15479, 10, -4 }, { 15721, 10, -4 }, { -14867, 10, -4 }, { -14521, 10, -4 }, { 10479, 10, -4 }, { -19521, 10, -4 }, { 479, 10, -4 }, { 479, 10, -4 }, { 10479, 10, -4 }, { -4521, 10, -4 }, { -4521, 10, -4 }, { -4867, 10, -4 }, { 10479, 10, -4 }, { 15826, 10, -4 }, { 10687, 10, -4 }, { 271, 10, -4 }, { 479, 10, -4 }, { -14521, 10, -4 }, { -4521, 10, -4 }, { -19521, 10, -4 }, { -14521, 10, -4 }, { 25721, 10, -4 }, { 22026, 10, -4 }, { 13579, 10, -4 }, { -285, 10, -3 }, { -17621, 10, -4 }, { -1421, 10, -4 }, { -25721, 10, -4 }, { -18028, 10, -4 }, { 13579, 10, -4 }, { 25745, 10, -4 }, { 31921, 10, -4 }, { 25697, 10, -4 }, { -25721, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 8, 9, 11, 11, 12, 14, 15, 17, 18, 19, 20 }, aid2 { 9, 13, 9, 10, 12, 10, 13, 14, 17, 18, 16, 15, 16, 19, 20, 21, 21 } } } } } }, 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 { 462, 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 6 }, { 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 3 }, { 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 2 }, { 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 '00000371C0783800000000000000000000000000000000000000306080 000000000000814000001A00000800000C04A098023206800006008802A0520000020800242000 0888010608C80C273686351A80716025E01508B9878AECFCCE2000000800080000400000100010 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 "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-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 "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-1-benzopyran-4-o ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-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 "3-[2,4-bis(oxidanyl)phenyl]-7-methoxy-5-oxidanyl-chromen-4-o ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-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/C16H12O6/c1-21-9-5-13(19)15-14(6-9)22-7-11(16(15)20 )10-3-2-8(17)4-12(10)18/h2-7,17-19H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ALFNTRJPGFNJQV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 26, 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 { 300063388, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H12O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 30026288, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)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 "COC1=CC(=C2C(=C1)OC=C(C2=O)C3=C(C=C(C=C3)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 { 962, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 300063388, 10, -6 } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 45 } }