85903
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  3  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   -0.8100    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
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    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   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85903

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
160

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADQCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methylcyclohex-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methyl-1-cyclohex-3-enyl)-1-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methylcyclohex-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_NAME>
3-(4-methylcyclohex-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methylcyclohex-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methylcyclohex-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,10-12H,4-8H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JTVKFAPEIBMMHX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2  4  3
3  10  3

$$$$
