544
  Mrv0541 02231214452D          

  9  9  0  0  0  0            999 V2000
    4.5080    1.0808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   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  6  1  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  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00544

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fluorouracil

> <BRANDS>
5 Fluorouracil; Adrucil; Arumel; Carac; Carzonal; Effluderm; Efudex; Efudix; Efurix; Fluoroblastin; Fluoroplex; Fluracil; Fluracilum; Fluri; Fluril; Fluro Uracil; Ftoruracil; FU; Kecimeton; Phthoruracil; Phtoruracil; Queroplex; Timazin; Ulup; URF

> <CHEMICAL_FORMULA>
C4H3FN2O2

> <MOLECULAR_WEIGHT>
130.0772

> <EXACT_MASS>
130.017855555

> <IUPAC_NAME>
5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <INCHI_IDENTIFIER>
InChI=1S/C4H3FN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=GHASVSINZRGABV-UHFFFAOYSA-N

> <SMILES>
FC1=CNC(=O)NC1=O

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
12.02

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.66

> <ALOGPS_LOGS>
-1.4

> <JCHEM_POLARIZABILITY>
9.46

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
26.17

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
5.86e+00 g/l

$$$$