86895
  -OEChem-11232503232D

 37 38  0     1  0  0  0  0  0999 V2000
    3.2601    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9511    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -1.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    0.5034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1749    3.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    3.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    2.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    1.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194    0.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    3.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    3.3816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    2.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    1.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801   -2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  4  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 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  2  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  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 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86895

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAAABAAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPwAAAAAAAAACAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-4-[(1<I>R</I>)-1,2,2-trimethylcyclopentyl]benzene

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-4-[(1R)-1,2,2-trimethylcyclopentyl]benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22/c1-12-6-8-13(9-7-12)15(4)11-5-10-14(15,2)3/h6-9H,5,10-11H2,1-4H3/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SLKPBCXNFNIJSV-HNNXBMFYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
202.172150702

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22

> <PUBCHEM_MOLECULAR_WEIGHT>
202.33

> <PUBCHEM_SMILES>
CC1=CC=C(C=C1)[C@@]2(CCCC2(C)C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CC=C(C=C1)C2(CCCC2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.172150702

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1  7  6
10  12  8
11  13  8
12  14  8
13  14  8
6  10  8
6  11  8

$$$$
