Mrv0541 02231218072D          

 15 16  0  0  1  0            999 V2000
    3.7445   -0.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    2.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.9748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2597    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1491   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7201   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  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
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3069

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C(=O)CC(C)(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

> <INCHI_KEY>
AJXPJJZHWIXJCJ-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.402691009975545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-3-phenylpyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.4630090576666663

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.0270705097855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.236744369121764

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
56.348600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methsuximide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3069

> <NAME>
Methsuximide

> <CAS>
77-41-8

> <SYNONYMS>
(RS)-1,3-Dimethyl-3-phenyl-2,5-pyrrolidindion; 1,3-Dimethyl-3-phenyl-2,5-dioxopyrrolidine; 1,3-Dimethyl-3-phenyl-2,5-pyrrolidinedione; 1,3-Dimethyl-3-phenyl-pyrrolidin-2,5-dione; 1,3-Dimethyl-3-phenylsuccinimide; alpha-Methyl-alpha-phenyl N-methyl succinimide; alpha-Methylphensuximide; Celontin; Mesuximida; Mesuximide; Mesuximidum; Methsuximid; Metosuccimmide; Metsuccimide; N,2-Dimethyl-2-phenylsuccinimide; N-Methyl-alpha-methyl-alpha-phenylsuccinimide; Petinutin

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

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