6631
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    3.0000    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1340   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7500    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
    3.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6631

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
200

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAOgAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohexyl)ethyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-(4-methylcyclohexyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohexyl)propan-2-yl acetate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohexyl)propan-2-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohexyl)propan-2-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-methyl-1-(4-methylcyclohexyl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HBNHCGDYYBMKJN-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC1)C(C)(C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC1)C(C)(C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
