HPO
  Mrv0541 02241213442D          

 12 11  0  0  0  0            999 V2000
   -2.7577   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    1.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    0.2487    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    0.9632    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07912

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O4P/c1-2-3-4-5-7(8)6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
ACMQFLCUSWMWKH-UHFFFAOYSA-N

> <FORMULA>
C7H15O4P

> <MOLECULAR_WEIGHT>
194.1654

> <EXACT_MASS>
194.07079548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.115059059210126

> <JCHEM_AVERAGE_POLARIZABILITY>
18.664987188984412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-oxoheptyl)phosphonic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
0.7305055716666673

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.187002888120634

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6834340521746274

> <JCHEM_PKA_STRONGEST_BASIC>
-7.618752427929848

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
45.614999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-OXOHEPTYLPHOSPHONIC ACID

$$$$