544
  Mrv1909 01192320372D          

 11  9  0  0  0  0            999 V2000
    4.5080   -0.5692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    1.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    4.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03582

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7FN2O3.H2O/c5-2(3(8)9)1-7-4(6)10;/h2H,1H2,(H,8,9)(H3,6,7,10);1H2

> <INCHI_KEY>
WCDDVBMZJCXFKP-UHFFFAOYSA-N

> <FORMULA>
C4H9FN2O4

> <MOLECULAR_WEIGHT>
168.124

> <EXACT_MASS>
168.054634941

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996665160667423

> <JCHEM_AVERAGE_POLARIZABILITY>
12.017566219223585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-1.2492284379999998

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
28.4694

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03582

> <NAME>
β-ureidopropionic acid (FUPA)

$$$$