16537
 OpenBabel05082101102D

 31 31  0  0  1  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
    3.8660    3.2500    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
    3.0000    0.7500    0.0000 C   0  0  0  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
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  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
    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
    3.0000   -3.2500    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
    3.5369    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
    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
    4.4030   -2.0600    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
    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
    4.4030    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  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  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 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
 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
M  END
>  <PUBCHEM_COMPOUND_CID>
16537

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
216

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADUSAgAMCCAAABACIAiBCiAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEgAAIAAOAwEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate

>  <PUBCHEM_IUPAC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [1-methyl-1-(4-methylcyclohex-3-en-1-yl)ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-9-4-6-10(7-5-9)11(2,3)13-8-12/h4,8,10H,5-7H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
IPYLQIQMGUZFCK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  4  3

$$$$
