5287463
  -OEChem-10051719453D

 20 20  0     0  0  0  0  0  0999 V2000
    2.4592   -0.1546   -0.0763 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.6948   -0.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.5168    1.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -1.5193    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    0.7140   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436   -2.4527   -0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1773    0.0932   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537   -0.4691   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258    1.4797   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5786    0.3551    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507    2.3040    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    1.7417    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -1.9141   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.9669   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -0.0584    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    3.3837    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.3837    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -2.5371   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    0.9730    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -1.4720   -0.0602 H   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
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01947

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BYNSFVCWJXZPOW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$