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
> <DATABASE_ID>
T3D3539

> <DATABASE_NAME>
t3db

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

> <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>
UEJJHQNACJXSKW-UHFFFAOYSA-N

> <FORMULA>
C13H10N2O4

> <MOLECULAR_WEIGHT>
258.2295

> <EXACT_MASS>
258.064056818

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.42456996837572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.01570735600000027

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74270753163753

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.593278965606643

> <JCHEM_PKA_STRONGEST_BASIC>
-6.448342644269868

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
64.32480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thalidomide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3539

> <NAME>
Thalidomide

> <CAS>
50-35-1

> <SYNONYMS>
(+-)-N-(2,6-dioxo-3-Piperidyl)phthalimide; (+-)-Thalidomide; (±)-N-(2,6-dioxo-3-piperidyl)phthalimide; (±)-thalidomide; 1,3-dioxo-2-(2,6-dioxopiperidin-3-yl)isoindoline; 2,6-dioxo-3-phthalimidopiperidine; 3-Phthalimidoglutarimide; alpha-(N-Phthalimido)glutarimide; alpha-N-Phthalylglutaramide; alpha-Phthalimidoglutarimide; Contergan; Distaval; K-17; N-(2,6-dioxo-3-piperidyl)phthalimide; N-Phthalimidoglutamic acid imide; N-Phthaloylglutamimide; N-Phthalyl-glutaminsaeure-imid; N-Phthalylglutamic acid imide; Pro-ban M; Sedalis; Softenon; Talidomida; Talimol; Thaled; Thalidomidum; Thalidomine USP26; Thalomid; α-(N-phthalimido)glutarimide; α-N-phthalylglutaramide; α-phthalimidoglutarimide

> <TYPES>
Organic Compound; Amine; Amide; Ester; Drug; Leprostatic Agent; Immunosuppressive Agent; Metabolite; Angiogenesis Inhibitor; Teratogen; Synthetic Compound

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