62117
 OpenBabel05082101102D

 28 28  0  0  1  0  0  0  0  0999 V2000
    3.7320    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  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 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62117

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
204

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEgAAIAAOIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-propan-2-yl-1-cyclohex-3-enecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-propan-2-ylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
4-propan-2-ylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
SVVRHSSIDPLFOP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
168.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.23

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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  10  3

$$$$
