GRG
  Mrv0541 02241213412D          

 29 28  0  0  0  0            999 V2000
   -2.8215    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.7403    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.9535   -2.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -2.4548    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -2.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  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
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07841

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CO[P@@](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)/b18-11-,19-13+,20-15+

> <INCHI_KEY>
InChIKey=OINNEUNVOZHBOX-KGODAQDXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.528580747489045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
450.19362653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H36O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10Z)-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_MASS>
450.4432

> <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>
113.28999999999999

> <JCHEM_REFRACTIVITY>
120.53309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxyphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GERANYLGERANYL DIPHOSPHATE

$$$$