1041
  Mrv0541 02231215122D          

 19 21  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
    6.4037   -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
    6.4037    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
  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
M  END
> <DRUGBANK_ID>
DB01041

> <DRUG_GROUPS>
approved; withdrawn; investigational

> <GENERIC_NAME>
Thalidomide

> <SYNONYMS>
alpha-phthalimidoglutarimide; N-Phthalimidoglutamic acid imide; N-Phthaloylglutamimide; N-Phthalylglutamic acid imide; Thalidomine USP26

> <BRANDS>
Algosediv; Asidon 3; Asmadion; Asmaval; Bonbrain; Bonbrrin; Calmore; Calmorex; Contergan; Corronarobetin; Distaval; Distaxal; Distoval; Ectiluran; Enterosediv; Gastrinide; Glupan; Glutanon; Grippex; Hippuzon; Imida-Lab; Imidan; Imidene; Isomin; Kedavon; Kevadon; Neaufatin; Neosedyn; Neosydyn; Nerosedyn; Neufatin; Neurodyn; Neurosedin; Neurosedym; Neurosedyn; Nevrodyn; Nibrol; Noctosediv; Noxodyn; Pangul; Pantosediv; Poly-Giron; Polygripan; Predni-Sediv; Pro-ban M; Profarmil; Psycholiquid; Psychotablets; Quetimid; Quietoplex; Sandormin; Sedalis; Sedalis sedi-lab; Sedimide; Sedin; Sedisperil; Sedoval; Shin-naito S; Shinnibrol; Sleepan; Slipro; Softenil; Softenon; Talargan; Talimol; Talismol; Telagan; Telargan; Telargean; Tensival; Thalin; Thalinette; Thalomid; Theophilcholine; Valgis; Valgraine; Yodomin

> <CHEMICAL_FORMULA>
C13H10N2O4

> <MOLECULAR_WEIGHT>
258.2295

> <EXACT_MASS>
258.064056818

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)

> <INCHI_KEY>
InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N

> <SMILES>
O=C1N(C2CCC(=O)NC2=O)C(=O)C2=CC=CC=C12

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_ACIDIC_PKA>
16.74

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.016

> <ALOGPS_LOGS>
-2

> <JCHEM_POLARIZABILITY>
24.42

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
64.32

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

$$$$