11439
  -OEChem-10061700203D

 12 12  0     0  0  0  0  0  0999 V2000
    2.2996   -0.6044   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.6043    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.9350   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616    1.2610    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7615    1.2610   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -0.1892   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -0.1892    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1585    1.7496    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    1.7532   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    1.7498   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619    1.7530    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)

> <INCHI_KEY>
KZNICNPSHKQLFF-UHFFFAOYSA-N

> <FORMULA>
C4H5NO2

> <MOLECULAR_WEIGHT>
99.089

> <EXACT_MASS>
99.032028405

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.81956663751815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.993471561

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.896563297180688

> <JCHEM_PKA_STRONGEST_BASIC>
-7.226714232018063

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
22.2814

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
succinimide

> <JCHEM_VEBER_RULE>
0

$$$$