70635664
  -OEChem-05102413192D

 34 34  0     0  0  0  0  0  0999 V2000
    3.3660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  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  9  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70635664

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACCAAABgAIAAAACAAAAAAAAAAAAAAAAAAQAAIAAAAAAAAEAAAEAAGAwNAOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-isopropyl-1-methyl-cyclohexyl) hydrogen carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid (1-methyl-4-propan-2-ylcyclohexyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1-methyl-4-propan-2-ylcyclohexyl) hydrogen carbonate

> <PUBCHEM_IUPAC_NAME>
(1-methyl-4-propan-2-ylcyclohexyl) hydrogen carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1-methyl-4-propan-2-yl-cyclohexyl) hydrogen carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid (4-isopropyl-1-methyl-cyclohexyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O3/c1-8(2)9-4-6-11(3,7-5-9)14-10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
RZLHKMZWJJBZTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
200.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C11H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
200.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1CCC(CC1)(C)OC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1CCC(CC1)(C)OC(=O)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.14124450

> <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

$$$$