PC-Compound ::= { id { id cid 5280961 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 8, 12, 11, 28, 9, 15, 29, 20, 30, 8, 9, 11, 9, 10, 12, 13, 16, 17, 14, 21, 15, 22, 15, 23, 18, 24, 19, 25, 20, 26, 20, 27 }, order { 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, single, double, single, double, 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 }, conformers { { x { { 68671, 10, -4 }, { 86155, 10, -4 }, { 68671, 10, -4 }, { 103972, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 8627, 10, -3 }, { 6001, 10, -3 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 54641, 10, -4 }, { 86199, 10, -4 }, { 100688, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 91488, 10, -4 }, { 103948, 10, -4 }, { 2, 10, 0 } }, y { { 14279, 10, -4 }, { -16067, 10, -4 }, { -15721, 10, -4 }, { 14521, 10, -4 }, { -20721, 10, -4 }, { -721, 10, -4 }, { -721, 10, -4 }, { 9279, 10, -4 }, { -5721, 10, -4 }, { -5721, 10, -4 }, { -6067, 10, -4 }, { 9279, 10, -4 }, { 14626, 10, -4 }, { -929, 10, -4 }, { 9487, 10, -4 }, { -721, 10, -4 }, { -15721, 10, -4 }, { -5721, 10, -4 }, { -20721, 10, -4 }, { -15721, 10, -4 }, { 12379, 10, -4 }, { 20826, 10, -4 }, { -405, 10, -3 }, { 5479, 10, -4 }, { -18821, 10, -4 }, { -2621, 10, -4 }, { -26921, 10, -4 }, { -19229, 10, -4 }, { 20721, 10, -4 }, { -17621, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 7, 8, 10, 10, 11, 13, 14, 16, 17, 18, 19 }, aid2 { 8, 12, 8, 9, 11, 9, 12, 13, 16, 17, 14, 15, 15, 18, 19, 20, 20 } } } } } }, 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 { 411, 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 5 }, { 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 1 }, { 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 '00000371C0703800000000000000000000000000000000000000306080 000000000000814000001A00000800000C04A098023006800006008802A0520000020800242000 0888010608C80C273686351A80716025E01508B98788ECFCCE2000000800080000400000100010 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-3-(4-hydroxyphenyl)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-3-(4-hydroxyphenyl)-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-3-(4-hydroxyphenyl)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 "3-(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-3-(4-hydroxyphenyl)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/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12( 18)14(13)15(11)19/h1-7,16-18H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "TZBJGXHYKVUXJN-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 { 27, 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 { 270052823, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H10O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 2702369, 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=COC3=CC(=CC(=C3C2=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=COC3=CC(=CC(=C3C2=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 { 87, 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 { 270052823, 10, -6 } } }, count { heavy-atom 20, 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 24 } }