1AE
  Mrv0541 02241213032D          

 13 12  0  0  0  0            999 V2000
    3.6284    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.2038    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.2087    0.0000 O   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
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06881

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)C(\O)=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

> <INCHI_KEY>
HEBDCWKDNSCZMW-XQRVVYSFSA-N

> <FORMULA>
C6H11O6P

> <MOLECULAR_WEIGHT>
210.1217

> <EXACT_MASS>
210.029324596

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9256992974426952

> <JCHEM_AVERAGE_POLARIZABILITY>
17.604155746699927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.24474202933333367

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.402999670331275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3647880549404925

> <JCHEM_PKA_STRONGEST_BASIC>
-4.540911352095987

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
44.8884

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE

$$$$