PC-Compound ::= { id { id cid 442255 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 9, 11, 32, 12, 33, 17, 21, 20, 37, 7, 8, 22, 23, 9, 24, 25, 13, 14, 10, 11, 12, 15, 16, 18, 26, 19, 27, 17, 28, 17, 29, 20, 30, 20, 31, 34, 35, 36 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, double, single, single, 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, 35, 36, 37 }, conformers { { x { { 3403, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 68671, 10, -4 }, { 2, 10, 0 }, { 6538, 10, -3 }, { 3093, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 85991, 10, -4 } }, y { { 69, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -381, 10, -2 }, { 369, 10, -2 }, { 169, 10, -2 }, { 69, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 169, 10, -2 }, { 319, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { 219, 10, -2 }, { 369, 10, -2 }, { 319, 10, -2 }, { -431, 10, -2 }, { 22726, 10, -4 }, { 15823, 10, -4 }, { 1074, 10, -4 }, { 7977, 10, -4 }, { 107, 10, -2 }, { 35, 10, -1 }, { -262, 10, -2 }, { -262, 10, -2 }, { 188, 10, -2 }, { 431, 10, -2 }, { -112, 10, -2 }, { -112, 10, -2 }, { -37731, 10, -4 }, { -462, 10, -2 }, { -48469, 10, -4 }, { 431, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 11, 12, 13, 14, 15, 16, 18, 19 }, aid2 { 13, 14, 11, 12, 15, 16, 18, 19, 17, 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 { 326, 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 5 }, { 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 '00000371E0783800000000000000000000000000000000000000306000 000000000000014000001A00000800000C048098023206800006008802A0520000020800242000 0888010608C80C273686351A80716025E01508B90788ECECCE2000000800080000400000100010 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 "1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan -1-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 "1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)-1-prop anone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan- 1-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)-1-[4-methoxy-2,6-bis(oxidanyl)phenyl]pro pan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "1-(2,6-dihydroxy-4-methoxy-phenyl)-3-(4-hydroxyphenyl)propan -1-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/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-1 0-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UPXIBKPHJYQSGP-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 288099774, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H16O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 28829524, 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(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)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(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)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 { 288099774, 10, -6 } } }, count { heavy-atom 21, 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 } }