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>
DB05246

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.395707543759153e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
21.44928603056838

> <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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.0270705097855

> <JCHEM_PKA_STRONGEST_BASIC>
-7.236744369121766

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05246

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Methsuximide

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

> <PRODUCTS>
Celontin; Celontin Cap 300mg; Methsuximide

> <INTERNATIONAL_BRANDS>
Petinutin

$$$$