FPS
  Mrv0541 02231217512D          

 24 23  0  0  0  0            999 V2000
    3.1017    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8162    0.6199    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6728   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706   -1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1851    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140    0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285    0.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307    0.2074    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.1182   -0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9432    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452   -0.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596    0.2074    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.6741    0.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721   -0.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    0.9219    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
  2 17  1  0  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
 10 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  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04695

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(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=MYMLCRQRXFRQGP-PVMFERMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58810711690676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.108182342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28O6P2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
4.111677143333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
398.392

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.3914148348480166

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0330619406882517

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
103.22939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FARNESYL THIOPYROPHOSPHATE

$$$$