20350
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  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  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20350

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
170

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEgAAIAAOIyAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-cyclohex-3-enecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
4-methylcyclohex-3-ene-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylcyclohex-3-ene-1-carboxylic acid

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-6-2-4-7(5-3-6)8(9)10/h2,7H,3-5H2,1H3,(H,9,10)

>  <PUBCHEM_IUPAC_INCHIKEY>
OYOQOLNBTPTFEM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
140.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.18

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

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

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  9  3

$$$$
