80668
  -OEChem-11251923463D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.8180   -0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6426    0.6163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639   -1.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    0.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    1.6249   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.0586   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529   -1.8300   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.9064   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364    0.5898    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NO

> <INCHI_IDENTIFIER>
InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)

> <INCHI_KEY>
WFBHRSAKANVBKH-UHFFFAOYSA-N

> <FORMULA>
CH5N3O

> <MOLECULAR_WEIGHT>
75.0699

> <EXACT_MASS>
75.043261797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.452932466589871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxyguanidine

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-1.1751874089999998

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.171844478788003

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.823463710915513

> <JCHEM_PKA_STRONGEST_BASIC>
10.51277361509189

> <JCHEM_POLAR_SURFACE_AREA>
82.13000000000001

> <JCHEM_REFRACTIVITY>
38.1162

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$