MPA
  Mrv0541 02241213562D          

 23 23  0  0  0  0            999 V2000
    0.3169    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2792    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    0.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6824    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.9680    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.6100    2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    2.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  6  0  0  0
  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  1  0  0  0
 12 22  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 17  1  6  0  0  0
 18 19  2  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08200

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)O[P@](O)(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1

> <INCHI_KEY>
InChIKey=WAVIZOVSJOXCKT-OWCLPIDISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.57562163342057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.216731434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H33O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.583997533999999

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
304.4052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9272195527797429

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.04369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-MENTHYL HEXYL PHOSPHONATE GROUP

$$$$