Mrv1718003081813202D          

 10  9  0  0  0  0            999 V2000
   -1.0266    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -0.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -1.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4555    1.6290    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  1  4  2  0  0  0  0
  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02005

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7FN2O3/c5-2(3(8)9)1-7-4(6)10/h2H,1H2,(H,8,9)(H3,6,7,10)

> <INCHI_KEY>
FKTHAKABFGARQH-UHFFFAOYSA-N

> <FORMULA>
C4H7FN2O3

> <MOLECULAR_WEIGHT>
150.1084

> <EXACT_MASS>
150.044070305

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.144019052799544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(carbamoylamino)-2-fluoropropanoic acid

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.2492284379999998

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.603009282847257

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5232520193623076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.169397352918537

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
28.469400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(carbamoylamino)-2-fluoropropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02005

> <NAME>
FUPA

> <UNII>
0BXG1I9G0W

$$$$