66934471
  -OEChem-04252404482D

 42 42  0     1  0  0  0  0  0999 V2000
    6.4432    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.4594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7111    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2796   -2.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609   -2.1290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724   -0.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6063   -0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.4207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -2.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317   -2.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -0.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141    0.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0211    2.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    2.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    1.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  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
 16 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>
66934471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCAAiBCAAAAAAAgAAAICAAAAAgIFAIAAQAAEAAAgAAIkAMAgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-4-(2-tert-butyl-5,5-dimethyl-cyclopenten-1-yl)but-3-en-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-4-(2-tert-butyl-5,5-dimethyl-1-cyclopentenyl)-3-buten-2-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-4-(2-<I>tert</I>-butyl-5,5-dimethylcyclopenten-1-yl)but-3-en-2-ol

> <PUBCHEM_IUPAC_NAME>
(E)-4-(2-tert-butyl-5,5-dimethylcyclopenten-1-yl)but-3-en-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-4-(2-tert-butyl-5,5-dimethyl-cyclopenten-1-yl)but-3-en-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-4-(2-tert-butyl-5,5-dimethyl-cyclopenten-1-yl)but-3-en-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11(16)7-8-13-12(14(2,3)4)9-10-15(13,5)6/h7-8,11,16H,9-10H2,1-6H3/b8-7+

> <PUBCHEM_IUPAC_INCHIKEY>
WJYARTVOJLTAFD-BQYQJAHWSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
222.198365449

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=CC1=C(CCC1(C)C)C(C)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(/C=C/C1=C(CCC1(C)C)C(C)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
15  1  3

$$$$