4113
  -OEChem-10061700053D

  8  7  0     0  0  0  0  0  0999 V2000
    0.0176   -0.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682    0.2767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505   -0.3317   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618    0.9154    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    0.9154   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -0.0881    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -0.0881   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  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
M  END
> <DATABASE_ID>
DB06328

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CON

> <INCHI_IDENTIFIER>
InChI=1S/CH5NO/c1-3-2/h2H2,1H3

> <INCHI_KEY>
GMPKIPWJBDOURN-UHFFFAOYSA-N

> <FORMULA>
CH5NO

> <MOLECULAR_WEIGHT>
47.057

> <EXACT_MASS>
47.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.70237852468688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-methylhydroxylamine

> <ALOGPS_LOGP>
-0.76

> <JCHEM_LOGP>
-0.36253565700000007

> <ALOGPS_LOGS>
1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.321035657011591

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
12.331

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-methylhydroxylamine

> <JCHEM_VEBER_RULE>
1

$$$$