GST
  Mrv0541 02231217512D          

 19 18  0  0  0  0            999 V2000
   -3.3820   -0.6107    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7945    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6675   -0.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.6107    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3655   -1.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -1.0233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9048    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1904    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5241    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    0.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386    1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    0.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04702

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O6P2S/c1-9(2)5-4-6-10(3)7-8-19-18(14,15)16-17(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-

> <INCHI_KEY>
InChIKey=AKIXWSDUEPPMKM-YFHOEESVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.34127413454313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.045582086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20O6P2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.451962868333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
330.275

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3914148348480153

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0330619406882517

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
79.4268

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]sulfanyl(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[(2E)-3,7-DIMETHYLOCTA-2,6-DIENYL] TRIHYDROGENTHIODIPHOSPHATE

$$$$