6426665
  -OEChem-04252400222D

 42 42  0     1  0  0  0  0  0999 V2000
    6.0010   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   1  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 20  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  ISO  4  13  13  14  13  15  13  20  13
M  END
> <PUBCHEM_COMPOUND_CID>
6426665

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCgmAIyCIAABgCIAiDSCAACAAAkAAAIiAEACMgIJjKANRiCcQAkwAEIuYfLyKCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-ethylhexoxycarbonyl)(1,6-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-ethylhexoxy(oxo)(113C)methyl]-1-(1,6-13C2)cyclohexa-1,3,5-trienecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-ethylhexoxycarbonyl)(1,6-<SUP>13</SUP>C<SUB>2</SUB>)cyclohexa-1,3,5-triene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-(2-ethylhexoxycarbonyl)(1,6-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-ethylhexoxycarbonyl)(1,6-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(2-ethylhexoxycarbonyl)(1,6-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/i13+1,14+1,15+1,16+1

> <PUBCHEM_IUPAC_INCHIKEY>
DJDSLBVSSOQSLW-FIZPRHLTSA-N

> <PUBCHEM_XLOGP3>
4

> <PUBCHEM_EXACT_MASS>
282.16522852

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22O4

> <PUBCHEM_MOLECULAR_WEIGHT>
282.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CO[13C](=O)[13C]1=CC=CC=[13C]1[13C](=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.16522852

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  7  3

$$$$