20046
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    4.6701    2.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.6384    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0823    1.2262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5823   -0.3126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8913    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    1.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -0.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    0.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    1.1753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    1.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7326    1.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    0.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    2.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.6708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867    1.9704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.6016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.5187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20046

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
174

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAQAAEgAAAAAGAwMAOgAAAAAAAAAAAAAAAAAAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-isopropenyl-1,2-dimethyl-cyclopentanol

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-dimethyl-3-(1-methylethenyl)-1-cyclopentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dimethyl-3-prop-1-en-2-ylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_NAME>
1,2-dimethyl-3-prop-1-en-2-ylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethyl-3-prop-1-en-2-yl-cyclopentan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isopropenyl-1,2-dimethyl-cyclopentanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-7(2)9-5-6-10(4,11)8(9)3/h8-9,11H,1,5-6H2,2-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZRVPDCMGGOSDKG-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(CCC1(C)O)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(CCC1(C)O)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  1  3
2  7  3
4  9  3

$$$$
