Mrv1909 05222103582D          

  5  4  0  0  0  0            999 V2000
    0.7140    0.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16560

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16560

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl nitrite

> <SYNONYMS>
Ethylester kyseliny dusite; Nitrous acid, ethyl ester; Nitrous ether spirit; Spirit of ethyl nitrite

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