1990
  -OEChem-10051719173D

 10  9  0     0  0  0  0  0  0999 V2000
    1.9089   -0.0435    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    1.3276    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -0.7068   -0.0029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    0.0984   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -0.6756    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.6449    1.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215   -0.2189   -0.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5720   -1.7190   -0.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -1.7169    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.6366    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00551

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)

> <INCHI_KEY>
RRUDCFGSUDOHDG-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.0666

> <EXACT_MASS>
75.032028409

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011260561829470914

> <JCHEM_AVERAGE_POLARIZABILITY>
6.6037456858799475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxyacetamide

> <ALOGPS_LOGP>
-1.46

> <JCHEM_LOGP>
-1.0334700553333331

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.377702380221294

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.943521799436219

> <JCHEM_PKA_STRONGEST_BASIC>
-5.447093399828363

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
16.2305

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$