PC-Compound ::= { id { id cid 73202 }, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20 }, aid2 { 6, 11, 7, 26, 8, 12, 31, 17, 32, 7, 10, 21, 8, 22, 9, 11, 12, 14, 15, 13, 16, 17, 23, 18, 24, 19, 25, 17, 27, 20, 28, 20, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 10, below 21, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 8, bottom 6, below 22, parity counterclockwise, 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 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 72125, 10, -4 }, { 89942, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 72241, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 72169, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 86659, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 77458, 10, -4 }, { 95323, 10, -4 } }, y { { 9254, 10, -4 }, { -10746, 10, -4 }, { -20746, 10, -4 }, { -21092, 10, -4 }, { 9495, 10, -4 }, { 4254, 10, -4 }, { -5746, 10, -4 }, { -10746, 10, -4 }, { -5746, 10, -4 }, { 9254, 10, -4 }, { 4254, 10, -4 }, { -11093, 10, -4 }, { 9601, 10, -4 }, { 19254, 10, -4 }, { 4254, 10, -4 }, { -5954, 10, -4 }, { 4462, 10, -4 }, { 24254, 10, -4 }, { 9254, 10, -4 }, { 19254, 10, -4 }, { 10454, 10, -4 }, { -11946, 10, -4 }, { 158, 10, -2 }, { 22354, 10, -4 }, { -1946, 10, -4 }, { -16946, 10, -4 }, { -9075, 10, -4 }, { 30454, 10, -4 }, { 6154, 10, -4 }, { 22354, 10, -4 }, { -24254, 10, -4 }, { 6416, 10, -4 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 9, 10, 10, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 10, 2, 11, 12, 14, 15, 13, 16, 17, 18, 19, 17, 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 { 365, 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 '00000371C0703800000000000000000000000000000000000000346080 000000000000914000001A00000800000C14A098023006800006008802A0520002020800242000 0888014608C80D373686351A827960A5E0150BB907C8ECECCE2000000800080000400000100010 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 "(2R,3R)-3,5,7-trihydroxy-2-phenyl-chroman-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 "(2R,3R)-3,5,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyra n-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 "(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-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 "(2R,3R)-3,5,7-tris(oxidanyl)-2-phenyl-2,3-dihydrochromen-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 "(2R,3R)-3,5,7-trihydroxy-2-phenyl-chroman-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12) 18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SUYJZKRQHBQNCA-LSDHHAIUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 22, 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 { 272068473, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C15H12O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 27225278, 10, -5 } }, { 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=C1)C2C(C(=O)C3=C(C=C(C=C3O2)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=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)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 { 272068473, 10, -6 } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 39 } }