13351
  -OEChem-01192315413D

 13 12  0     1  0  0  0  0  0999 V2000
    0.5274    1.5192    0.2157 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5191   -1.3874    0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    0.7318   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054   -0.3465   -0.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    0.1947    0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2292   -0.6146   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -0.0973    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -0.0048    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -0.3449   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.6884   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -0.5903    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.6543   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.5666    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03583

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC(F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)

> <INCHI_KEY>
OJQNRNQELNLWHH-UHFFFAOYSA-N

> <FORMULA>
C3H6FNO2

> <MOLECULAR_WEIGHT>
107.0836

> <EXACT_MASS>
107.038256646

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009767322995262395

> <JCHEM_AVERAGE_POLARIZABILITY>
8.62299168037935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-2-fluoropropanoic acid

> <ALOGPS_LOGP>
-2.98

> <JCHEM_LOGP>
-2.9976936172692596

> <ALOGPS_LOGS>
0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.969050167218006

> <JCHEM_PKA_STRONGEST_BASIC>
9.003424739072994

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
20.3489

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$