70622394
  -OEChem-05102422412D

 37 37  0     0  0  0  0  0  0999 V2000
    4.5981    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70622394

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCIAqDSCAACCAAkIAAIiAEECMgMJzaENRqCeWCl4BEIuYeIzuDuIAACAAAIAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyloxy-5-butanoyl-3-methyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-5-(1-oxobutyl)-2-prop-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-butanoyl-3-methyl-2-prop-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
5-butanoyl-3-methyl-2-prop-2-enoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-butanoyl-3-methyl-2-prop-2-enoxy-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyloxy-5-butyryl-3-methyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O4/c1-4-6-13(16)11-8-10(3)14(19-7-5-2)12(9-11)15(17)18/h5,8-9H,2,4,6-7H2,1,3H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
SLPXJEAXYBCHPE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
262.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
262.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)C1=CC(=C(C(=C1)C)OCC=C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)C1=CC(=C(C(=C1)C)OCC=C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
262.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
5  10  8
5  13  8
7  10  8
7  9  8
9  12  8

$$$$