235956
  -OEChem-05221320072D

 38 38  0     1  0  0  0  0  0999 V2000
    6.2353    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.6284    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0032   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.4594    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5032    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558   -2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384   -3.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097   -2.7083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926   -0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5813   -0.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9798    0.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417   -0.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    0.2653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.4033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549   -1.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717   -0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    2.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    2.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    1.4225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  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 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 31  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
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(5-isopropyl-2-methyl-cyclopenten-1-yl)butan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methyl-5-propan-2-yl-1-cyclopentenyl)-2-butanol

> <PUBCHEM_IUPAC_NAME>
4-(2-methyl-5-propan-2-ylcyclopenten-1-yl)butan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methyl-5-propan-2-yl-cyclopenten-1-yl)butan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(5-isopropyl-2-methyl-cyclopenten-1-yl)butan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O/c1-9(2)12-7-5-10(3)13(12)8-6-11(4)14/h9,11-12,14H,5-8H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MUQXEVWSOUHEOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
196.182715

> <PUBCHEM_MOLECULAR_FORMULA>
C13H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
196.32906

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.182715

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
13  1  3
2  5  3

$$$$