532
  Mrv0541 02231214452D          

 16 17  0  0  1  0            999 V2000
    2.0082    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    0.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   -0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4603    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.2848    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  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00532

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(NC(=O)N(C)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-3-12(9-7-5-4-6-8-9)10(15)14(2)11(16)13-12/h4-8H,3H2,1-2H3,(H,13,16)

> <INCHI_KEY>
GMHKMTDVRCWUDX-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O2

> <MOLECULAR_WEIGHT>
218.2518

> <EXACT_MASS>
218.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.044044937677303e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.668641113248228

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-3-methyl-5-phenylimidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.6651732839999998

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.094490575654449

> <JCHEM_PKA_STRONGEST_BASIC>
-8.139137354400296

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
59.53800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00532

> <SECONDARY_ACCESSION_NUMBERS>
APRD00512

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Mephenytoin

> <SYNONYMS>
mefenitoína; Mephenytoin

> <PRODUCTS>
Mesantoin

$$$$