832
  Mrv0541 02231215022D          

 14 15  0  0  1  0            999 V2000
    1.6500    0.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    2.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.5386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  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
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00832

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

> <INCHI_KEY>
WLWFNJKHKGIJNW-UHFFFAOYSA-N

> <FORMULA>
C11H11NO2

> <MOLECULAR_WEIGHT>
189.2105

> <EXACT_MASS>
189.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9479858108645647e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65553600559709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.9069947556666664

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.40362441686198

> <JCHEM_PKA_STRONGEST_BASIC>
-7.395493103269229

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
51.847600000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00832

> <SECONDARY_ACCESSION_NUMBERS>
APRD00496

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phensuximide

> <SYNONYMS>
Fensuccimide; Fensuximida; Phensuximide; Phensuximidum

> <INTERNATIONAL_BRANDS>
Lifene ; Milontin; Milonton; Succitimal

$$$$