16666
  -OEChem-10051719243D

 31 31  0     1  0  0  0  0  0999 V2000
    0.4167    2.3656    0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.0351    0.4283 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0704    1.1567   -0.1560 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1195   -1.3636   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -0.2825   -0.3743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5705    1.0447    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769   -1.4666    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.0476    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.3844   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -1.0757    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -0.0067   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6107    0.0011    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505    1.2366   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -2.2170    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.4865   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -0.3149   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    1.8891   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.1543    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -2.4073   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344   -1.5097    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    0.9985    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.4445   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0574   -1.3190   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -0.3576    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722   -2.0566    0.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.8974    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7273   -1.1242    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.9567   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4719    0.0983   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    0.8109   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    2.3126    1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00825

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NOOLISFMXDJSKH-KXUCPTDWSA-N/SDF?record_type=3d

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1

> <INCHI_KEY>
NOOLISFMXDJSKH-KXUCPTDWSA-N

> <FORMULA>
C10H20O

> <MOLECULAR_WEIGHT>
156.269

> <EXACT_MASS>
156.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69012569770345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.6642731470000007

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.54964736878105

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8087842408951696

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.445299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menthol

> <JCHEM_VEBER_RULE>
1

$$$$