PC-Compound ::= { id { id cid 5280343 }, 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 }, element { o, o, 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, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21 }, aid2 { 9, 10, 12, 28, 14, 29, 13, 16, 30, 20, 31, 22, 32, 9, 13, 14, 15, 11, 12, 17, 19, 13, 18, 16, 23, 18, 20, 24, 25, 21, 26, 22, 22, 27 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 68671, 10, -4 }, { 5135, 10, -3 }, { 86155, 10, -4 }, { 68671, 10, -4 }, { 103972, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 8627, 10, -3 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 5135, 10, -3 }, { 95331, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 86199, 10, -4 }, { 5672, 10, -3 }, { 100688, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 91488, 10, -4 }, { 109353, 10, -4 }, { 48059, 10, -4 }, { 2, 10, 0 } }, y { { 2704, 10, -4 }, { -17296, 10, -4 }, { -27642, 10, -4 }, { -27296, 10, -4 }, { 2945, 10, -4 }, { 27704, 10, -4 }, { 17704, 10, -4 }, { -12296, 10, -4 }, { -2296, 10, -4 }, { -2296, 10, -4 }, { 2704, 10, -4 }, { -12296, 10, -4 }, { -17296, 10, -4 }, { -17643, 10, -4 }, { 3051, 10, -4 }, { -2088, 10, -4 }, { 12704, 10, -4 }, { -12504, 10, -4 }, { -2296, 10, -4 }, { 17704, 10, -4 }, { 2704, 10, -4 }, { 12704, 10, -4 }, { 925, 10, -3 }, { 15804, 10, -4 }, { -15625, 10, -4 }, { -8496, 10, -4 }, { -396, 10, -4 }, { -23496, 10, -4 }, { -30804, 10, -4 }, { -134, 10, -4 }, { 30804, 10, -4 }, { 14604, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 8, 9, 10, 11, 11, 12, 14, 15, 16, 17, 19, 20, 21 }, aid2 { 9, 10, 9, 13, 14, 15, 12, 17, 19, 13, 18, 16, 18, 20, 21, 22, 22 } } } } } }, 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 { 488, 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 7 }, { 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 5 }, { 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 000000000000814000001A00000800000C048098003006800006008802A0520002020800242000 0888014688C80D273686351A827961A5E01509B907C8ECBCCE2000010800084000400002100010 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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 "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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 "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-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 "2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(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 "2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-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/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12) 20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "REFJWTPEDVJJIY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 15, 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 { 302042653, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H10O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 3022357, 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(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)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(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)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 { 127, 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 { 302042653, 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 435 } }