Mrv0541 02241223222D          

 13 14  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  7 12  1  6  0  0  0
  3 13  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB01699

> <DATABASE_NAME>
YMDB

> <SMILES>
C[C@H]1CCC[C@@]2(C)CCCC[C@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3/t10-,11+,12-/m0/s1

> <INCHI_KEY>
JLPUXFOGCDVKGO-TUAOUCFPSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.198503694843517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,4aS,8aR)-4,8a-dimethyl-decahydronaphthalen-4a-ol

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.172581791333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.004709431003981135

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
54.577799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geosmin

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01699

> <GENERIC_NAME>
Geosmin

> <SYNONYMS>
(-)-Geosmin; (4S-(4alpha,4aalpha,8abeta))-octahydro-4,8a-dimethyl-4a(2H)-naphthol; 4,8a-Dimethyloctahydro-4a(2H)-naphthalenol; 4a-alpha-(2H)-Naphthol, octahydro-4-alpha,8a-beta-dimethyl-; Geosmin; octahydro-4alpha,8abeta-dimethyl-4aalpha(2H)-naphthol; trans-1,10-Dimethyl-trans-9-decalol; trans-1,10-dimethyl-trans-decalol

$$$$