Mrv0541 02231217112D          

  9  9  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DRUGBANK_ID>
DB03792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Amino-1h-Pyrimidine-2,4-Dione

> <CHEMICAL_FORMULA>
C4H5N3O2

> <MOLECULAR_WEIGHT>
127.1014

> <EXACT_MASS>
127.038176419

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)

> <INCHI_KEY>
InChIKey=BISHACNKZIBDFM-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_ACIDIC_PKA>
9.54

> <JCHEM_BASIC_PKA>
-1.4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <ALOGPS_LOGP>
-1.6

> <JCHEM_LOGP>
-1.7

> <ALOGPS_LOGS>
-1.1

> <JCHEM_POLARIZABILITY>
10.74

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
29.59

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

$$$$