794
  Mrv0541 02231215002D          

 16 17  0  0  0  0            999 V2000
    1.6500   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00794

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NCNC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
DQMZLTXERSFNPB-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>
-5.579066526684201e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.443778126134266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
1.1182988526666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.620389416238778

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.497225813561856

> <JCHEM_PKA_STRONGEST_BASIC>
-6.172907226234985

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
59.03760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00794

> <SECONDARY_ACCESSION_NUMBERS>
APRD00549

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Primidone

> <SYNONYMS>
2-deoxyphenobarbital; 5-Phenyl-5-ethyl-Hexahydropyrimidine-4,6-dione; Primidon; Primidona; Primidone; Primidonum

> <PRODUCTS>
Mysoline; Mysoline 250mg Tab; Mysoline Pediatric Chewable Tablets 125mg; Mysoline Tab 125mg; Mysoline Tab 250mg; Primidone; Primidone 125 Tab; Primidone 250 Tab; Sertan Tab 125mg; Sertan Tab 250mg

> <INTERNATIONAL_BRANDS>
Liskantin; Mizodin; Mylepsinum; Pridona; Primid; Prysoline; Sertan

$$$$