HFP
  Mrv0541 02241213432D          

 23 22  0  0  0  0            999 V2000
   -4.0044    0.4075    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -0.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5919    1.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899   -0.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2899   -0.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8610   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9969   -0.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9969   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7114    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5693    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -0.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 21  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 23  1  6  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
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07895

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)C[C@@]([H])(O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H33O4P/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15(16)20(17,18)19/h12-16H,5-11H2,1-4H3,(H2,17,18,19)/t13-,14-,15+/m1/s1

> <INCHI_KEY>
IJNCEETVCWDDQB-KFWWJZLASA-N

> <FORMULA>
C15H33O4P

> <MOLECULAR_WEIGHT>
308.3939

> <EXACT_MASS>
308.211646056

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2156641856956798

> <JCHEM_AVERAGE_POLARIZABILITY>
35.60830230840381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S,3R,7R)-1-hydroxy-3,7,11-trimethyldodecyl]phosphonic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.800071267

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.861748621157592

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3001168043990683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.919541137639279

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
83.11049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07895

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID

$$$$