IPE
  Mrv0541 02231217512D          

 14 13  0  0  0  0            999 V2000
    1.1926    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365    0.1259    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.1760    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -0.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655    0.1259    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.2866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0781    0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.5886    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  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04714

> <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/h1,3-4H2,2H3,(H,9,10)(H2,6,7,8)

> <INCHI_KEY>
NUHSROFQTUXZQQ-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>
-2.4299441501509706

> <JCHEM_AVERAGE_POLARIZABILITY>
19.011958475186823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.19933072100000007

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.219951501702814

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7784542453586973

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
48.2068

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ISOPENTENYL PYROPHOSPHATE

$$$$