Mrv1909 02112121362D          

 22 24  0  0  0  0            999 V2000
    2.9992    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    0.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -1.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992   -2.7885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 14 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03255

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O4/c1-8(19)16-11-4-2-3-9-10(11)7-18(15(9)22)12-5-6-13(20)17-14(12)21/h2-4,12H,5-7H2,1H3,(H,16,19)(H,17,20,21)

> <INCHI_KEY>
IUJSAVPLRWRWOF-UHFFFAOYSA-N

> <FORMULA>
C15H15N3O4

> <MOLECULAR_WEIGHT>
301.302

> <EXACT_MASS>
301.106255975

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07331585054993843

> <JCHEM_AVERAGE_POLARIZABILITY>
29.759758893240505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(6-hydroxy-2-oxo-2,3,4,5-tetrahydropyridin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]acetamide

> <JCHEM_LOGP>
-0.27371503333333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.279296333061096

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.79189424563731

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7595171510887975

> <JCHEM_POLAR_SURFACE_AREA>
99.07

> <JCHEM_REFRACTIVITY>
78.7824

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03255

> <NAME>
N-acetyl-lenalidomide

> <UNII>
NJV98AX5KE

$$$$