151244
  -OEChem-03081813203D

 17 16  0     1  0  0  0  0  0999 V2000
    0.4296    1.4701    0.8208 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486   -0.7896   -0.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330   -0.6671    1.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561    0.9213    0.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507   -0.5156   -0.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -1.3504    0.4263 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.4795   -1.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    0.9173   -0.2485 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9099   -0.2514    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.2141   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798    0.0467   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.3430   -1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    1.6864   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921   -1.4924   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -2.2791    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -1.2880    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -1.5453   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02005

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$