PC-Compound ::= { id { id cid 69229505 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 19 }, aid2 { 9, 29, 10, 30, 17, 18, 18, 6, 7, 9, 12, 13, 8, 20, 10, 14, 11, 11, 21, 15, 22, 16, 23, 24, 25, 26, 17, 27, 17, 28, 19, 31, 32, 33 }, order { single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 5755, 10, -3 }, { 5135, 10, -3 }, { 4515, 10, -3 } }, y { { -1095, 10, -3 }, { -4095, 10, -3 }, { 2905, 10, -3 }, { 2905, 10, -3 }, { -1095, 10, -3 }, { -95, 10, -3 }, { -1595, 10, -3 }, { -2595, 10, -3 }, { -1595, 10, -3 }, { -3095, 10, -3 }, { -2595, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -3095, 10, -3 }, { 1405, 10, -3 }, { 1405, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 4405, 10, -3 }, { -1285, 10, -3 }, { -2905, 10, -3 }, { 95, 10, -3 }, { 95, 10, -3 }, { -36319, 10, -4 }, { -3405, 10, -3 }, { -25581, 10, -4 }, { 1715, 10, -3 }, { 1715, 10, -3 }, { -1405, 10, -3 }, { -4405, 10, -3 }, { 4405, 10, -3 }, { 5025, 10, -3 }, { 4405, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 8, 9, 10, 12, 13, 15, 16 }, aid2 { 7, 9, 12, 13, 8, 10, 11, 11, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 309, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C0703800000000000000000000000000000000000000306000 000000000000014000001A00000800000C04809800320E80000600880220D20800020800202000 0888000608880C272286311A827A20A5C01508B80780E0F40EA000020800080000400004100010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[4-(2,4-dihydroxy-5-methyl-phenyl)phenyl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid [4-(2,4-dihydroxy-5-methylphenyl)phenyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[4-(2,4-dihydroxy-5-methylphenyl)phenyl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[4-[5-methyl-2,4-bis(oxidanyl)phenyl]phenyl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "acetic acid [4-(2,4-dihydroxy-5-methyl-phenyl)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C15H14O4/c1-9-7-13(15(18)8-14(9)17)11-3-5-12(6-4-11 )19-10(2)16/h3-8,17-18H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "QZRVXYCPWVHUTB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 258089209, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C15H14O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 25826926, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=C(C(=C1)C2=CC=C(C=C2)OC(=O)C)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=C(C(=C1)C2=CC=C(C=C2)OC(=O)C)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 668, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 258089209, 10, -6 } } }, count { heavy-atom 19, 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 9 } }