1041
  Mrv1909 04132216552D          

 20 22  0  0  1  0            999 V2000
    5.1662   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03458

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O5/c16-8-3-1-2-6-10(8)13(20)15(12(6)19)7-4-5-9(17)14-11(7)18/h1-3,7,16H,4-5H2,(H,14,17,18)

> <INCHI_KEY>
XMPJICVFSDYOEG-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O5

> <MOLECULAR_WEIGHT>
274.232

> <EXACT_MASS>
274.05897143

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24413114766550545

> <JCHEM_AVERAGE_POLARIZABILITY>
25.325105810337597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,6-dioxopiperidin-3-yl)-4-hydroxy-2,3-dihydro-1H-isoindole-1,3-dione

> <JCHEM_LOGP>
0.3621420343333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.593314131011217

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4908832968742995

> <JCHEM_PKA_STRONGEST_BASIC>
-6.281054420032149

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
66.3057

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-hydroxy-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03458

> <NAME>
4-hydroxythalidomide

> <UNII>
J344NHC6VB

$$$$