Mrv0541 02231217162D          

  8  8  0  0  1  0            999 V2000
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03901

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C[C@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m1/s1

> <INCHI_KEY>
InChIKey=XBGYMVTXOUKXLG-SCSAIBSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.70577888820065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
113.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5-oxopyrrolidine-2-carbaldehyde

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.0482859546666667

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MASS>
113.1146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.767300367501178

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.7464222553973

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6347321671958435

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
27.1624

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5-oxopyrrolidine-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Oxo-Pyrrolidine-2-Carbaldehyde

$$$$