12228
  -OEChem-10051722523D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.6299    0.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -0.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086    0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -0.0559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.0725    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564    1.0725   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12765

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN=C=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H3NO/c1-3-2-4/h1H3

> <INCHI_KEY>
HAMGRBXTJNITHG-UHFFFAOYSA-N

> <FORMULA>
C2H3NO

> <MOLECULAR_WEIGHT>
57.0513

> <EXACT_MASS>
57.021463723

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
5.047279703556356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
isocyanatomethane

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.0426195303333334

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.075707597168193

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
13.338199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$