6228
  -OEChem-10051719433D

 12 11  0     0  0  0  0  0  0999 V2000
    1.8969   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8159   -0.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.7184    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818    1.7183   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -0.5996    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -1.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315   -0.5997   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702   -1.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3

> <INCHI_KEY>
ZMXDDKWLCZADIW-UHFFFAOYSA-N

> <FORMULA>
C3H7NO

> <MOLECULAR_WEIGHT>
73.0938

> <EXACT_MASS>
73.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.450063099611255e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
7.685931294003059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N-dimethylformamide

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.6316349046666669

> <ALOGPS_LOGS>
1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2635984671629683

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
19.768800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$