111516
 OpenBabel05082101102D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.4030   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  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
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
249

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAMCCAAABACIAiBCiAAAAAAgAAAACAAAAAgAAAIAAQAAAAAEwAAIAAKAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isopropylcyclohexa-1,4-dien-1-yl)ethyl formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid 2-(4-propan-2-yl-1-cyclohexa-1,4-dienyl)ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl formate

>  <PUBCHEM_IUPAC_NAME>
2-(4-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-propan-2-ylcyclohexa-1,4-dien-1-yl)ethyl methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid 2-(4-isopropylcyclohexa-1,4-dien-1-yl)ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O2/c1-10(2)12-5-3-11(4-6-12)7-8-14-9-13/h3,6,9-10H,4-5,7-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VQKSHQQZPYHYOS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
194.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CCC(=CC1)CCOC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CCC(=CC1)CCOC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.13068

>  <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

$$$$
