Dihydrothymine.mol
  Mrv0541 02231218192D          

  9  9  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   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
    0.0000    0.8250    0.0000 C   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
  2  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
  7  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB00079

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
NBAKTGXDIBVZOO-UHFFFAOYSA-N

> <FORMULA>
C5H8N2O2

> <MOLECULAR_WEIGHT>
128.1292

> <EXACT_MASS>
128.05857751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.032355612950257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-0.670221453

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.971120989863135

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699408342323004

> <JCHEM_PKA_STRONGEST_BASIC>
-7.380677679727569

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
30.320000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrothymine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00079

> <GENERIC_NAME>
Dihydrothymine

> <SYNONYMS>
5,6-Dihydro-5-methyluracil; 5,6-Dihydrothymine; 5-Methyl-5,6-dihydrouracil; 5-Methyl-Hydrouracil; 5-Methyldihydropyrimidine-2,4(1H,3H)-dione; Dihydro-5-methyl-2,4(1H,3H)-Pyrimidinedione; Dihydrothymine

$$$$
