299
  Mrv0541 02231217122D          

 16 16  0  0  0  0            999 V2000
    1.3237    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093    1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    0.2665    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486   -0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9466    0.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1216   -0.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -0.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03828

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C=O)=C(OP(O)(O)=O)C(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)

> <INCHI_KEY>
NAYNUXXSJZLKPW-UHFFFAOYSA-N

> <FORMULA>
C9H9O6P

> <MOLECULAR_WEIGHT>
244.1379

> <EXACT_MASS>
244.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.800323559502421

> <JCHEM_AVERAGE_POLARIZABILITY>
20.343897159587325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,6-diformyl-4-methylphenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.9542414273333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.698076731784782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7268280267772185

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008679268998384

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999998

> <JCHEM_REFRACTIVITY>
57.120999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03828

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00099

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78299

$$$$