MPC
  Mrv0541 02241213562D          

 23 23  0  0  0  0            999 V2000
   -2.2101   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7522   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2199   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -2.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1554   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -1.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -2.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.8965    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0830   -1.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -1.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -2.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.1170    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  1  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 21  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
 12 22  1  1  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>
DB08201

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=WAVIZOVSJOXCKT-XHSDSOJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.218781869735196

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08201

> <DRUG_GROUPS>
experimental

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

$$$$