Mrv1652305301723402D          

 29 28  0  0  0  0            999 V2000
    7.1447   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 27  2  0  0  0  0
  2 28  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
 22  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 23  1  4  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  4  0  0  0
 14 15  2  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  4  2  0  0  0  0
 18 25  1  4  0  0  0
  3 19  1  0  0  0  0
 20  2  1  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 26  2  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07841

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)

> <INCHI_KEY>
OINNEUNVOZHBOX-UHFFFAOYSA-N

> <FORMULA>
C20H36O7P2

> <MOLECULAR_WEIGHT>
450.449

> <EXACT_MASS>
450.193627495

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.236467957447395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)oxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
5.276447335666666

> <ALOGPS_LOGS>
-4.99

> <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>
113.29000000000002

> <JCHEM_REFRACTIVITY>
120.53309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
geranylgeranyl diphosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Geranylgeranyl diphosphate

$$$$