Mrv1909 01052322052D          

 20 22  0  0  0  0            999 V2000
    2.9992   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -1.6500    0.0000 N   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
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  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
  3 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08910

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)

> <INCHI_KEY>
UVSMNLNDYGZFPF-UHFFFAOYSA-N

> <FORMULA>
C13H11N3O4

> <MOLECULAR_WEIGHT>
273.2441

> <EXACT_MASS>
273.074955855

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.190512655849435e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.760373489869252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.16321859799999983

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.742668055870485

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593277713635468

> <JCHEM_PKA_STRONGEST_BASIC>
1.5569195735712902

> <JCHEM_POLAR_SURFACE_AREA>
109.57000000000001

> <JCHEM_REFRACTIVITY>
69.02520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08910

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pomalidomide

> <SYNONYMS>
Pomalidomida; Pomalidomide

> <PRODUCTS>
Apo-pomalidomide; Imnovid; Jamp Pomalidomide; Nat-pomalidomide; Pomalidomide; Pomalyst; Reddy-pomalidomide; Sandoz Pomalidomide

$$$$