8026
  -OEChem-05212123583D

 10  9  0     0  0  0  0  0  0999 V2000
   -0.0125    0.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1937   -0.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -1.1569    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044   -1.1570   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2685   -0.3123   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.9717   -0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    0.9718    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16560

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCON=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3

> <INCHI_KEY>
QQZWEECEMNQSTG-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.067

> <EXACT_MASS>
75.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.807885341839961e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.791081767333175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl nitrite

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.9009063153333332

> <ALOGPS_LOGS>
-0.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4193161368437988

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
17.9526

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adiphenine

> <JCHEM_VEBER_RULE>
1

$$$$