Mrv1652306031606492D          

 13 14  0  0  1  0            999 V2000
    2.5423    1.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2326    0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    0.8710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2957   -0.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3017    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8862    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -1.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5890    1.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
  7 11  1  1  0  0  0
  8 12  1  1  0  0  0
  9 13  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043325

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]([H])([C@]([H])(C)CC1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1

> <INCHI_KEY>
XOKSLPVRUOBDEW-VGMNWLOBSA-N

> <FORMULA>
C10H18

> <MOLECULAR_WEIGHT>
138.254

> <EXACT_MASS>
138.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.775631519735853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.207240927666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.8723

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

> <JCHEM_VEBER_RULE>
1

> <NAME>
(1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

> <CAS>
33626-25-4

$$$$