97191
  -OEChem-11011712483D

 16 16  0     0  0  0  0  0  0999 V2000
   -3.1526   -0.0303    0.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.5989   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    1.7964    0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.9028   -0.1612 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6572   -0.4128    0.0789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.4374   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315    1.3692   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.7789   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -1.3946   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.9575    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -1.5666   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    2.4306   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.5848   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    1.8296   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -0.7325    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773    0.1615    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01853

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JVZRLPFSWSIONO-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OCC1=CC(=O)NC(=O)N1

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

> <INCHI_KEY>
JVZRLPFSWSIONO-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O3

> <MOLECULAR_WEIGHT>
142.114

> <EXACT_MASS>
142.037842061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.393915036704948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.25

> <JCHEM_LOGP>
-1.7001282566666664

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.005154626060936

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.752549254506091

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8827346195625063

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
33.332100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$