Mrv1718011071815562D          

 24 23  0  0  0  0            999 V2000
   -2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  1  2  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
 14 15  1  0  0  0  0
 16  4  1  0  0  0  0
 16  3  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17  6  1  0  0  0  0
  3 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 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\COP(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>
VWFJDQUYCIWHTN-YFVJMOTDSA-N

> <FORMULA>
C15H28O7P2

> <MOLECULAR_WEIGHT>
382.33

> <EXACT_MASS>
382.131027238

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94192720134606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2043406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
96.73049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
farnesyl diphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Farnesyl diphosphate

> <SYNONYMS>
(2E,6E)-farnesol diphosphate; (2E,6E)-farnesyl diphosphate; (2E,6E)-farnesyl pyrophosphate; (all-E)-farnesyl diphosphate; (E,E)-farnesyl pyrophosphate; 2-trans,6-trans-farnesyl diphosphate; all-trans-farnesyl pyrophosphate; Farnesyl pyrophosphate

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