Mrv1718010271711052D          

 20 23  0  0  0  0            999 V2000
    4.4123    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6498    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4123    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    0.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448   -0.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9448    2.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15  7  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00035

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=NC(=O)C(CC1)N1C(=O)C2=CC3OC3C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O5/c16-10-2-1-7(11(17)14-10)15-12(18)5-3-8-9(20-8)4-6(5)13(15)19/h3-4,7-9H,1-2H2,(H,14,16,17)

> <INCHI_KEY>
MNALUCRLHVMELD-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.2289

> <EXACT_MASS>
274.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.900217274822182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-1aH,3H,4H,5H,6aH-oxireno[2,3-f]isoindole-3,5-dione

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.0796306953333334

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0285599233316294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.291848632485818

> <JCHEM_POLAR_SURFACE_AREA>
99.57

> <JCHEM_REFRACTIVITY>
65.12660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-hydroxy-2-oxo-4,5-dihydro-3H-pyridin-3-yl)-1aH,6aH-oxireno[2,3-f]isoindole-3,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00035

> <NAME>
Thalidomide arene oxide

$$$$