Mrv1718010311712552D          

 20 20  0  0  0  0            999 V2000
    0.3572   -0.4125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697   -1.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0716   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  2  0  0  0  0
  1 15  1  0  0  0  0
  6  2  1  1  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  6  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08201

> <DATABASE_NAME>
drugbank

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

> <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-/m0/s1

> <INCHI_KEY>
WAVIZOVSJOXCKT-XHSDSOJGSA-N

> <FORMULA>
C16H33O3P

> <MOLECULAR_WEIGHT>
304.4052

> <EXACT_MASS>
304.216731434

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77332100795619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.583997533999999

> <ALOGPS_LOGS>
-3.90

> <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([(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-menthyl hexyl phosphonate group

$$$$