Mrv0541 02231216212D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02646

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3

> <INCHI_KEY>
IFYCAQIXDKZDTB-UHFFFAOYSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2773066125156645e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
5.824654282202702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nitrosoethane

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.31591380366666655

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.83898205854095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6398242447573246

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
14.588199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02646

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Nitrosoethane

$$$$