1483
  Mrv0541 02231215312D          

 13 13  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
    2.6665    1.2375    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
    2.3645    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
    1.8415    1.2375    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
    3.0791   -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
  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>
DB01483

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

> <INCHI_KEY>
FTOAOBMCPZCFFF-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O3

> <MOLECULAR_WEIGHT>
184.1925

> <EXACT_MASS>
184.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.24681730733690344

> <JCHEM_AVERAGE_POLARIZABILITY>
17.5866394001304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.7170948203333329

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154974379432831

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.484851750590012

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
44.25229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01483

> <DRUG_GROUPS>
illicit

> <GENERIC_NAME>
Barbital

> <SYNONYMS>
Barbital

$$$$