3019960
 OpenBabel05082101102D

 31 31  0  0  1  0  0  0  0  0999 V2000
    2.4608   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -1.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4118   -1.8184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684   -0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -2.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102   -0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989   -0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8748    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1649    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5635    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5729    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  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 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  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3019960

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAABAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-pentylcyclopentanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-pentyl-1-cyclopentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-pentylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-pentylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-pentylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amylcyclopentanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H20O/c1-2-3-4-6-9-7-5-8-10(9)11/h9-11H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MWYGSCHWFNRSET-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
156.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1CCCC1O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1CCCC1O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  1  3
2  7  3

$$$$
