FPP
  Mrv0541 02241213382D          

 24 23  0  0  0  0            999 V2000
    1.0847   -2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -2.8186    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011   -3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -2.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -2.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 17  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  6  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07780

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CO[P@@](=O)(O)OP(=O)(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

> <INCHI_KEY>
InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92216264514213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
382.131026274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.6167330606666663

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
382.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.73049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxyphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FARNESYL DIPHOSPHATE

$$$$