1174
  Mrv0541 02231215182D          

 17 18  0  0  0  0            999 V2000
    1.6500    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01174

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Phenobarbital

> <SYNONYMS>
Fenobarbital; Phenobarbitol; Phenobarbitone; Phenobarbituric Acid; Phenylethylbarbiturate; Phenylethylbarbituric Acid; Phenylethylmalonylurea

> <BRANDS>
Adonal; Aephenal; Agrypnal; Amylofene; Aphenylbarbit; Aphenyletten; Barbenyl; Barbinal; Barbiphen; Barbiphenyl; Barbipil; Barbita; Barbivis; Barbonal; Barbophen; Bardorm; Bartol; Bialminal; Blu-Phen; Cabronal; Calmetten; Calminal; Cardenal; Chinoin; Codibarbita; Coronaletta; Cratecil; Damoral; Dezibarbitur; Dormina; Dormiral; Dormital; Doscalun; Duneryl; Ensobarb; Ensodorm; Epanal; Epidorm; Epilol; Episedal; Epsylone; Eskabarb; Etilfen; Euneryl; Fenbital; Fenemal; Fenosed; Fenylettae; Gardenal; Gardepanyl; Glysoletten; Haplopan; Haplos; Helional; Hennoletten; Henotal; Hypnaletten; Hypnette; Hypno-Tablinetten; Hypnogen; Hypnolone; Hypnoltol; Hysteps; Lefebar; Leonal; Lephebar; Lepinal; Lepinaletten; Linasen; Liquital; Lixophen; Lubergal; Lubrokal; Lumen; Lumesettes; Lumesyn; Luminal; Lumofridetten; Luphenil; Luramin; Molinal; Neurobarb; Nirvonal; Noptil; Nova-Pheno; Nunol; Parkotal; Pharmetten; Phen-Bar; Phenaemal; Phenemal; Phenemalum; Phenobal; Phenobarbyl; Phenoluric; Phenolurio; Phenomet; Phenonyl; Phenoturic; Phenyletten; Phenyral; Phob; Polcominal; Promptonal; Seda-Tablinen; Sedabar; Sedicat; Sedizorin; Sedlyn; Sedofen; Sedonal; Sedonettes; Sevenal; Sinoratox; Solfoton; Solfoton Talpheno; Solu-Barb; Sombutol; Somnolens; Somnoletten; Somnosan; Somonal; Spasepilin; Starifen; Starilettae; Stental; Stental Extentabs; Talpheno; Teolaxin; Teoloxin; Thenobarbital; Theoloxin; Triabarb; Tridezibarbitur; Triphenatol; Versomnal; Zadoletten; Zadonal

> <CHEMICAL_FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

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

> <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>
InChIKey=DDBREPKUVSBGFI-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
11.8

> <ALOGPS_LOGP>
1.4

> <JCHEM_LOGP>
1.41

> <ALOGPS_LOGS>
-2.9

> <JCHEM_POLARIZABILITY>
22.61

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
59.75

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

$$$$