79124
  -OEChem-10051719593D

  9  8  0     0  0  0  0  0  0999 V2000
    1.5957    0.1145   -0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.1406    0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -0.5993   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7067    0.3442   -0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -1.0505   -0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.3980    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -0.1957   -0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    0.7943    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5092    1.1581   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02646

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$