PC-Compound ::= { id { id cid 228987 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 14, 15 }, aid2 { 15, 3, 4, 5, 6, 9, 10, 16, 17, 18, 19, 20, 21, 22, 23, 24, 8, 12, 13, 11, 25, 26, 12, 27, 13, 28, 14, 15, 29, 30, 31, 32, 33, 34, 35 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 14, bottom 15, below 29, parity any, 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, 33, 34, 35 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 4732, 10, -3 }, { 5352, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 2112, 10, -3 }, { 2732, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 2866, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3403, 10, -3 } }, y { { -35, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -3, 10, 0 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 }, { 188, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 312, 10, -2 }, { 25, 10, -1 }, { 188, 10, -2 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 131, 10, -2 }, { 131, 10, -2 }, { -138, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -9631, 10, -4 }, { -119, 10, -2 }, { -20369, 10, -4 }, { -331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 3, 3, 7, 7, 9, 10, 11 }, aid2 { 9, 10, 12, 13, 12, 13, 14 } } } } } }, 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 { 194, 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 1 }, { 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 0 }, { 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 4 }, { 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 '00000371E0702000000000000000000000000000000000000000300000 000000000000010000001A00000000000F00A09802320080000000880228528000020000200000 0888010000880820328011108020002080000888070888C08FC000000000000000800000000000 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 "3-(4-tert-butylphenyl)-2-methyl-propanal" }, { 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 "3-(4-tert-butylphenyl)-2-methylpropanal" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-tert-butylphenyl)-2-methylpropanal" }, { 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-tert-butylphenyl)-2-methyl-propanal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-(4-tert-butylphenyl)-2-methyl-propionaldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5- 8,10-11H,9H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "SDQFDHOLCGWZPU-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 { 39, 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 { 204151415, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C14H20O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 204308, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CC1=CC=C(C=C1)C(C)(C)C)C=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(CC1=CC=C(C=C1)C(C)(C)C)C=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 { 171, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 204151415, 10, -6 } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }