20748
 OpenBabel05082101102D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20748

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
114

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQCAgAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexanecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZQWPRMPSCMSAJU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.2

>  <PUBCHEM_EXACT_MASS>
142.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
142.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CCCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
