480
  Mrv0541 02231214422D          

 19 21  0  0  1  0            999 V2000
    4.1159   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662    1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -0.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037    0.4857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4037   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5787    0.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00480

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC2=C1CN(C1CCC(=O)NC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)

> <INCHI_KEY>
InChIKey=GOTYRUGSSMKFNF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.54588111496085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
259.095691297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N3O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-amino-1-oxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-2,6-dione

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-0.707852159

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
259.2606

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.21184443222047

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.613173643508485

> <JCHEM_PKA_STRONGEST_BASIC>
2.3135467380676977

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
68.29810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lenalidomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00480

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lenalidomide

> <SYNONYMS>
CC-5013; IMid-1

> <BRANDS>
Ladevina; Lenangio ; Revlimid 

$$$$