262
  Mrv0541 02231215502D          

 13 13  0  0  0  0            999 V2000
    1.5657    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5657   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778    0.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922    0.0672    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1367    1.7172    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01947

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(=O)OC1=C(C=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7O5P/c8-5-6-3-1-2-4-7(6)12-13(9,10)11/h1-5H,(H2,9,10,11)

> <INCHI_KEY>
BYNSFVCWJXZPOW-UHFFFAOYSA-N

> <FORMULA>
C7H7O5P

> <MOLECULAR_WEIGHT>
202.1012

> <EXACT_MASS>
202.003109846

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.791985497184932

> <JCHEM_AVERAGE_POLARIZABILITY>
16.33397702221667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-formylphenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.7283176933333334

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.7203914033288985

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.754495324461658

> <JCHEM_PKA_STRONGEST_BASIC>
-7.30053961964905

> <JCHEM_POLAR_SURFACE_AREA>
83.82999999999998

> <JCHEM_REFRACTIVITY>
45.4958

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01947

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00096

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RU78262

$$$$