5-Hydroxymethyluracil.mol
  Mrv1652305271900002D          

 10 10  0  0  0  0            999 V2000
   -0.6187   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.0717    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
  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  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022061

> <DATABASE_NAME>
foodb

> <SMILES>
OCC1=CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O3/c8-2-3-1-6-5(10)7-4(3)9/h1,8H,2H2,(H2,6,7,9,10)

> <INCHI_KEY>
JDBGXEHEIRGOBU-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O3

> <MOLECULAR_WEIGHT>
142.1127

> <EXACT_MASS>
142.037842068

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.341956480680967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(hydroxymethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-1.7405116673333332

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.309311051131726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.683623447778928

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8444949646289412

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
32.1011

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxymethyluracil

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022061

> <GENERIC_NAME>
5-Hydroxymethyluracil

$$$$