Glycochenodeoxycholic acid 3-glucuronide.mol
  Mrv0541 02231219332D          

  6  6  0  0  0  0            999 V2000
   -1.0473    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002523

> <DATABASE_NAME>
bmdb

> <SMILES>
O=C1CCOC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2

> <INCHI_KEY>
JLPJFSCQKHRSQR-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.23539921677959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-3-one

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.1294999750000002

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.264097614349012

> <JCHEM_PKA_STRONGEST_BASIC>
-4.177892652600325

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.7885

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofuran-3-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002523

> <GENERIC_NAME>
Oxolan-3-one

> <SYNONYMS>
3-Oxotetrahydrofuran; Dihydro-3(2H)-furanone; Dihydrofuran-3-one; Oxolan-3-one

$$$$