DMA
  Mrv0541 02231215432D          

 14 13  0  0  0  0            999 V2000
   -0.6836   -0.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.6145    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.3328   -1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    0.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   -1.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -0.6145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5868   -1.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    0.0999    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
  7  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01785

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O7P2/c1-5(2)3-4-11-14(9,10)12-13(6,7)8/h3H,4H2,1-2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
CBIDRCWHNCKSTO-UHFFFAOYSA-N

> <FORMULA>
C5H12O7P2

> <MOLECULAR_WEIGHT>
246.0921

> <EXACT_MASS>
246.005825762

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.430133972633319

> <JCHEM_AVERAGE_POLARIZABILITY>
19.189525286748115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({hydroxy[(3-methylbut-2-en-1-yl)oxy]phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.2973045106666672

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2043412500331905

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672191522873948

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
49.1253

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01785

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dimethylallyl Diphosphate

$$$$