70374453
  -OEChem-05092402432D

 32 32  0     0  0  0  0  0  0999 V2000
    2.8660   -4.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  3  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  3  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70374453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAIyDoAABgCIAqDSCAACCAAgIAAIiAEGCMgMJiKEMRqAcCAkwBEIuYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(4-methoxyphenyl)-2-methyl-4-oxo-hexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-methoxyphenyl)-2-methyl-4-oxohexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(4-methoxyphenyl)-2-methyl-4-oxohexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_NAME>
6-(4-methoxyphenyl)-2-methyl-4-oxohexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(4-methoxyphenyl)-2-methyl-4-oxidanylidene-hexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-6-(4-methoxyphenyl)-2-methyl-hexa-2,5-dienoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4/c1-10(14(16)17)9-12(15)6-3-11-4-7-13(18-2)8-5-11/h3-9H,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QTVFWHMGFYDDIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
246.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)C=CC1=CC=C(C=C1)OC)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC(=O)C=CC1=CC=C(C=C1)OC)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  1
5  6  8
5  7  8
6  10  8
7  11  8
8  10  8
8  11  8
9  12  1

$$$$