447537
  -OEChem-10051720053D

 25 25  0     0  0  0  0  0  0999 V2000
    1.4113    1.5958   -0.0809 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -1.6057   -0.0874 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9501    1.4277    0.3847 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    2.6601    0.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235   -1.4903    0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -2.6554    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.9465   -1.5257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -1.9444   -1.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    0.0009    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    0.0059    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -0.0003    1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    0.0170   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    0.0045    1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213    0.0219   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876    0.0157   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8337   -0.0027    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -0.0090    2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790    0.0221   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7489   -0.0004    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.0306   -2.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868    2.1475    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    3.6057    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   -2.2289    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.6081    0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6620    0.0194   -0.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02908

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H10O6P2/c8-14(9,10)7(15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,8,9,10)(H2,11,12,13)

> <INCHI_KEY>
FRLTXWJJMCIUNT-UHFFFAOYSA-N

> <FORMULA>
C7H10O6P2

> <MOLECULAR_WEIGHT>
252.0982

> <EXACT_MASS>
251.995261076

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.3477432232466398

> <JCHEM_AVERAGE_POLARIZABILITY>
19.603641671185237

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[phenyl(phosphono)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
-0.49395093266666623

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.890424180522785

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1344327228374118

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
52.449600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$