463
  Mrv0541 02231214422D          

 14 14  0  0  0  0            999 V2000
    1.6500    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1270    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 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  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  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM002200

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)

> <INCHI_KEY>
FWJKNZONDWOGMI-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O3

> <MOLECULAR_WEIGHT>
198.2191

> <EXACT_MASS>
198.100442324

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.59640491517473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-diethyl-1-methyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.9407708859999994

> <ALOGPS_LOGS>
-1.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.74714049403917

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
49.148999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metharbital

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2798

> <NAME>
Metharbital

> <CAS>
50-11-3

> <SYNONYMS>
Gemonil; Metarbital; Metharbitalum

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; Metabolite; Synthetic Compound

$$$$