DST
  Mrv0541 02231216052D          

 14 13  0  0  0  0            999 V2000
   -3.1910    0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.0466    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -0.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475    0.0466    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6349   -0.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4600    0.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329    0.4591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3815    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  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  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02270

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCS[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H14O6P2S/c1-5(2)3-4-14-13(9,10)11-12(6,7)8/h5H,3-4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
UWSFTDFHOGCIEL-UHFFFAOYSA-N

> <FORMULA>
C5H14O6P2S

> <MOLECULAR_WEIGHT>
264.174

> <EXACT_MASS>
263.998631894

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.366827804110039

> <JCHEM_AVERAGE_POLARIZABILITY>
22.508458141855755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3-methylbutyl)sulfanyl]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
1.0419206146666666

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4037643349615054

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0444466497340157

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
54.928200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02270

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethylallyl S-Thiolodiphosphate

$$$$