Mrv1909 05082118492D          

 17 18  0  0  0  0            999 V2000
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
  9 15  1  0  0  0  0
  7 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15  1  1  0  0  0  0
  3  1  1  0  0  0  0
  1  4  2  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01174

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

> <INCHI_KEY>
DDBREPKUVSBGFI-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.302545858341499e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59476503070015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.4063301279999993

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802575810476359

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.136713113493376

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
59.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenobarbital

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01174

> <SECONDARY_ACCESSION_NUMBERS>
APRD00184

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Phenobarbital

> <SYNONYMS>
5-ethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione; 5-Ethyl-5-phenyl-pyrimidine-2,4,6-trione; 5-Ethyl-5-phenylbarbituric acid; 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione; 5-Phenyl-5-ethylbarbituric acid; Fenobarbital; Phenobarbital; Phenobarbitol; Phenobarbitone; Phenobarbituric Acid; Phenyläthylbarbitursäure; Phenylethylbarbiturate; Phenylethylbarbituric Acid; Phenylethylbarbitursäure; Phenylethylmalonylurea

> <PRODUCTS>
B-Donna; Barbilixir Elx 4mg/ml; Belladonna Alkaloids with Phenobarbital; Belladonna Alkaloids with Phenobartbital; Bellergal Spacetabs; Bellergal Tab; Diclophen; Dilantin W Phenobarbital 15mg; Dilantin W Phenobarbital 30mg Cap; Donnatal; Donnatal Elixir; Donnatal Extentabs; Donnatal Extentabs Srt; Donnatal Tab; Me-PB-Hyos; PB Hyos; PMS-phenobarbital; PMS-phenobarbital Elixir; Phenaphen No 2 Cap; Phenaphen No 3 Cap; Phenaphen No 4 Cap; Phenaphen No.2 Cap; Phenaphen No.3 Cap; Phenaphen No.4 Cap; Phenobarb; Phenobarb Elixir; Phenobarbital; Phenobarbital 100mg Tab; Phenobarbital Oral Solution; Phenobarbital Sodium; Phenobarbital Sodium Injection 120mg/ml; Phenobarbital Sodium Injection 30mg/ml; Phenobarbital Sodium Injection, USP; Phenobarbital Tab 15mg; Phenobarbital Tab 30mg; Phenobarbital Tab 60mg; Phenobarbital Tablet 100mg; Phenobarbital Tablet 15mg; Phenobarbital Tablet 30mg; Phenobarbital Tablet 60mg; Phenobarbital With Belladonna Alkaloids; Phenobarbital with Belladonna Alkaloids; Phenobarbital with Belladonna Alkaloids - Grape; Phenobarbital with Belladonna Alkaloids - Mint; Phenobarbital, Hyoscyamine Sulfate, Atropine Sulfate and Scopolamine Hydrobromide; Phenobarbital, Hyoscyamine Sulfate, Atropine Sulfate, Scopolamine Hydrobromide; Phenohytro; Quadrapax; Re-PB Hyos; Re-PB Hyos Elixir; Se-donna Pb Hyos; Servira; Sezaby; Tedral Tab; Vitetal

> <INTERNATIONAL_BRANDS>
Luminal

> <SALTS>
Phenobarbital sodium

$$$$