2365
  -OEChem-10051722103D

  9  9  0     0  0  0  0  0  0999 V2000
   -0.2927    1.0153    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7707   -0.0418   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736   -1.0840    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649    0.1543   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.0438   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -1.6982   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146   -1.6976    0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710    0.3000   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    0.3002    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09348

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

> <INCHI_KEY>
VEZXCJBBBCKRPI-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.063

> <EXACT_MASS>
72.021129369

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5457433799020786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxetan-2-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.13910989933333343

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059542213312479

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
15.553099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β propiolactone

> <JCHEM_VEBER_RULE>
1

$$$$