PC-Compound ::= { id { id cid 4131622 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 23, 10, 12, 21, 27, 6, 7, 8, 28, 10, 12, 29, 9, 30, 31, 14, 15, 11, 13, 11, 32, 19, 20, 16, 33, 17, 34, 18, 35, 18, 36, 24, 21, 37, 22, 38, 25, 25, 39, 26, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 28, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 10, bottom 12, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 103312, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 } }, y { { 0, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { -4, 10, 0 }, { 5, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { -15, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 5, 10, -1 }, { 45, 10, -1 }, { -25, 10, -1 }, { 0, 10, 0 }, { -45, 10, -1 }, { 81, 10, -2 }, { 62, 10, -2 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -212, 10, -2 }, { 169, 10, -2 }, { 169, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { -281, 10, -2 }, { -38, 10, -2 }, { -119, 10, -2 }, { 9749, 10, -4 }, { 9749, 10, -4 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { -281, 10, -2 }, { 5369, 10, -4 }, { -31, 10, -2 }, { -5369, 10, -4 }, { -50369, 10, -4 }, { -481, 10, -2 }, { -39631, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 8, 8, 13, 13, 14, 15, 16, 17, 19, 20, 21, 22 }, aid2 { 8, 12, 14, 15, 19, 20, 16, 17, 18, 18, 21, 22, 25, 25 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 559, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E0783800000000000000000000000000000000000000306080 000000000000014000001A00000000000D04A09802320E800004008802A0D20800020800202000 0888010608C80C26368C311A82302024E01108A90788C8F08EC000010000000000800002000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-(3-methoxyphenyl)-2-oxo-6-(p-tolyl)cyclohex-3-ene-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-(3-methoxyphenyl)-6-(4-methylphenyl)-2-oxo-1-cyclohex-3-en ecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-(3-methoxyphenyl)-6-(4-methylphenyl)-2-oxocyclohex-3-ene-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 4-(3-methoxyphenyl)-6-(4-methylphenyl)-2-oxidanylidene-cyclohex-3-ene-1-carbo xylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-keto-4-(3-methoxyphenyl)-6-(p-tolyl)cyclohex-3-ene-1-carbo xylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C23H24O4/c1-4-27-23(25)22-20(16-10-8-15(2)9-11-16)1 3-18(14-21(22)24)17-6-5-7-19(12-17)26-3/h5-12,14,20,22H,4,13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "UWGOIVKEWKTMLD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 364167459, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C23H24O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 36443426, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1C(CC(=CC1=O)C2=CC(=CC=C2)OC)C3=CC=C(C=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1C(CC(=CC1=O)C2=CC(=CC=C2)OC)C3=CC=C(C=C3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 526, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 364167459, 10, -6 } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } }