69020
  -OEChem-02252017393D

 11 10  0     0  0  0  0  0  0999 V2000
   -0.5360   -1.3002   -0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8863   -0.0696    0.2138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6122    0.7166    0.1617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.7249   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -0.0717   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7229    1.6775    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    0.9254   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.2000    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.4461    0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.3011    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    1.7306    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)

> <INCHI_KEY>
BEBCJVAWIBVWNZ-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O

> <MOLECULAR_WEIGHT>
74.0818

> <EXACT_MASS>
74.048012824

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9333981222163187

> <JCHEM_AVERAGE_POLARIZABILITY>
7.049909593038061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetamide

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-1.9544181706666666

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.37495243003758

> <JCHEM_PKA_STRONGEST_BASIC>
8.146580158833686

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
17.825599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mesoxalic acid

> <JCHEM_VEBER_RULE>
0

$$$$