3657
  -OEChem-10051719273D

  9  8  0     0  0  0  0  0  0999 V2000
    1.8879   -0.0095   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -1.3044   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.6946    0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6135    0.6939   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4649   -0.0745    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7173    1.6897    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5733    1.7075   -0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.2660   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.0076   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01005

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)

> <INCHI_KEY>
VSNHCAURESNICA-UHFFFAOYSA-N

> <FORMULA>
CH4N2O2

> <MOLECULAR_WEIGHT>
76.0547

> <EXACT_MASS>
76.027277382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007232319717058449

> <JCHEM_AVERAGE_POLARIZABILITY>
5.944994473281037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydroxyurea

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-1.3670155889999998

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.960495404519202

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.140479514021132

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909055692225128

> <JCHEM_POLAR_SURFACE_AREA>
75.35

> <JCHEM_REFRACTIVITY>
14.9072

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$