Mrv0541 06201316152D          
 
 20 22  0  0  0  0            999 V2000
   15.4857   -9.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138   -9.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888  -10.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888   -8.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7278   -8.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7278  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2021   -9.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2787  -10.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2021   -9.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2372   -8.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560   -8.7366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3138   -8.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5974  -10.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982  -10.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -8.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9700   -9.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943   -9.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943   -9.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7981   -9.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4982   -7.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7  9  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08910

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC2=C1C(=O)N(C1CCC(=O)NC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1/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>
InChIKey=UVSMNLNDYGZFPF-UHFFFAOYNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.812774920377443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
273.074955855

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11N3O4

> <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_MASS>
273.2441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74266805587048

> <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>
pomalidomide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08910

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pomalidomide

> <BRANDS>
Imnovid; Pomalyst

$$$$