2724160
  -OEChem-01271016352D

 26 26  0     1  0  0  0  0  0999 V2000
    3.7321    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   -1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -0.8100    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
    3.7321    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    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
    2.0000    0.1900    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
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7023    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
    1.7879   -1.3926    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
    4.3426    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    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
    1.4631   -3.1200    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
    3.7321   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  6  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
2724160

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAiAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgCIAiDSCAAAAAAgAAAACAEAAEgABBIAAQAAUAAEgAAIEYOIyDCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-4-isopropenylcyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-4-isopropenyl-1-cyclohexenecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-4-isopropenylcyclohexene-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1

> <PUBCHEM_NIST_INCHIKEY>
CDSMSBUVCWHORP-MRVPVSSYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
166.09938

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
166.21696

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)[C@H]1CCC(=CC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.09938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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_SUBSTANCE_ID>
24853062

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
218359_ALDRICH

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-(-)-Perillic acid
218359_ALDRICH
4-Isopropenylcyclohexene-1-carboxylic acid

> <PUBCHEM_XREF_EXT_ID>
218359_ALDRICH

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=affiliate-_-PubChem-_-product-_-link

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/ALDRICH/218359?cm_mmc=affiliate-_-PubChem-_-product-_-link

> <PUBCHEM_CID_ASSOCIATIONS>
2724160  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  8  6

$$$$