12867949
 OpenBabel05082101102D

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.6367    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    0.6739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8968   -0.8649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5878    0.0861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3968    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2058    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    3.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968    3.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -3.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    0.9554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.7679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    1.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -1.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722   -0.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    0.6231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    1.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    2.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214    2.5139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    1.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -1.0573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -1.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -3.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -2.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5033    3.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    3.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.3728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -3.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239   -3.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.0016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12867949

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
202

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMGAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwOAOgAAAAAAAAAAAAAAAAAAAAQAABAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dicyclopentylcyclopentanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5-dicyclopentyl-1-cyclopentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5-dicyclopentylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2,5-dicyclopentylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dicyclopentylcyclopentan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dicyclopentylcyclopentanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c16-15-13(11-5-1-2-6-11)9-10-14(15)12-7-3-4-8-12/h11-16H,1-10H2

>  <PUBCHEM_IUPAC_INCHIKEY>
MJPCOTFVFDYATP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)C2CCC(C2O)C3CCCC3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)C2CCC(C2O)C3CCCC3

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  5  3
3  6  3

$$$$
