5288237
  -OEChem-10051720093D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.7149   -0.0181   -0.0455 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267   -1.6615   -0.7208 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.8960    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    0.0686    1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.0459   -0.6997 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    1.8739    0.7835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.2994   -0.7529 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043    1.1366   -1.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -0.3389    0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9007   -1.3583    0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.9402   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.1181    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221   -2.2888    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8323   -0.9747    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    0.6175    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.7191   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922    2.7039    0.3146 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  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03113

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CF)(OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6FO6P/c4-1-2(3(5)6)10-11(7,8)9/h2H,1H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
BNOCDEBUFVJMQI-REOHCLBHSA-N

> <FORMULA>
C3H6FO6P

> <MOLECULAR_WEIGHT>
188.0483

> <EXACT_MASS>
187.988602641

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.903384053108761

> <JCHEM_AVERAGE_POLARIZABILITY>
12.60270888750603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-fluoro-2-(phosphonooxy)propanoic acid

> <ALOGPS_LOGP>
-1.63

> <JCHEM_LOGP>
-0.7512137420000001

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6021367470750185

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49611839209272834

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
29.5643

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$