6406
  -OEChem-10051719513D

 13 12  0     0  0  0  0  0  0999 V2000
   -0.8584   -0.0011    1.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    0.0002   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4320    0.0000    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757    1.2584   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.2581   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.0006   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    1.2922   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    2.1646   -0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    1.3107   -1.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0688   -1.2872   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -2.1622   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744   -1.3168   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5631    0.8290    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  3  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
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3

> <INCHI_KEY>
MWFMGBPGAXYFAR-UHFFFAOYSA-N

> <FORMULA>
C4H7NO

> <MOLECULAR_WEIGHT>
85.1045

> <EXACT_MASS>
85.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7325033351426874e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
8.810994273217865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-2-methylpropanenitrile

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.01888523466666675

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.761320988893901

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7779981994578073

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
22.5324

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$