593
  Mrv0541 02231214482D          

 10 10  0  0  1  0            999 V2000
    4.5544   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023   -0.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    0.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5148    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2834

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(C)CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO2/c1-3-7(2)4-5(9)8-6(7)10/h3-4H2,1-2H3,(H,8,9,10)

> <INCHI_KEY>
HAPOVYFOVVWLRS-UHFFFAOYSA-N

> <FORMULA>
C7H11NO2

> <MOLECULAR_WEIGHT>
141.1677

> <EXACT_MASS>
141.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.449275047815426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-3-methylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.5500976843333328

> <ALOGPS_LOGS>
-0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.726963337001482

> <JCHEM_PKA_STRONGEST_BASIC>
-6.601388869567973

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
35.9579

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethosuximide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2834

> <NAME>
Ethosuximide

> <CAS>
77-67-8

> <SYNONYMS>
(+-)-2-Ethyl-2-methylsuccinimide; (±)-2-ethyl-2-methylsuccinimide; 2-ethyl-2-methylsuccinimide; 2-Methyl-2-ethylsuccinimide; 3-ethyl-3-methyl-2,5-pyrrolidinedione; 3-Ethyl-3-methylsuccinimide; 3-Methyl-3-ethylpyrrolidine-2,5-dione; 3-Methyl-3-ethylsuccinimide; Aethosuximide; alpha-Ethyl-alpha-methylsuccinimide; alpha-Methyl-alpha-ethylsuccinimide; Atysmal; Emeside; Ethosuccimide; Ethosuccinimide; Ethosuxide; Ethosuximid; Ethosuximidum; Ethymal; Etosuximida; Etoxin; gamma-Ethyl-gamma-methyl-succinimide; gamma-Methyl-gamma-ethyl-succinimide; Petimid; Petinimid; Petnidan; Suxilep; Suxinutin; Thilopemal; Zarondan; Zarontin; γ-ethyl-γ-methyl-succinimide

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Succinimide; Synthetic Compound

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