12022011
 OpenBabel05082101102D

 53 54  0  0  1  0  0  0  0  0999 V2000
    4.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5000   -4.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    4.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.5000    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
    4.4030   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -4.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -4.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    2.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5718    2.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467    3.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4390    4.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    4.7646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12022011

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
369

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAAD1SggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAABABIAAAACAAAEAAACAAGAwOAPAAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-propyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
cyclopropanecarboxylic acid [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-propyl] cyclopropanecarboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropanecarboxylic acid [2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methyl-propyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H32O3/c1-13(15-7-6-10-17(2,3)11-15)21-18(4,5)12-20-16(19)14-8-9-14/h13-15H,6-12H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
BZLYOWSSNHNYKW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
296.235145

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H32O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
296.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C2CC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C2CC2

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.235145

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
10  14  3
5  8  3

$$$$
