243783
 OpenBabel05082101102D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  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 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243783

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
137

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAACBSggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexyl butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
butanoic acid cyclohexyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexyl butanoate

>  <PUBCHEM_IUPAC_NAME>
cyclohexyl butanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexyl butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid cyclohexyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h9H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VZHUBBUZNIULNM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)OC1CCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)OC1CCCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
