1354
  Mrv0541 02231215242D          

 18 19  0  0  0  0            999 V2000
    3.5679   -1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4258   -1.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -1.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    0.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8698    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2823    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01354

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)

> <INCHI_KEY>
PAZQYDJGLKSCSI-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.2936

> <EXACT_MASS>
250.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.42036874865065393

> <JCHEM_AVERAGE_POLARIZABILITY>
25.875294697164197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(cyclohept-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.9130831926666663

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.806314442929297

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.14007807750226

> <JCHEM_POLAR_SURFACE_AREA>
75.27

> <JCHEM_REFRACTIVITY>
66.2527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Heptabarbital

> <SYNONYMS>
Heptabarb; Heptabarbe; Heptabarbital; Heptabarbitone; Heptabarbo; Heptabarbum

> <INTERNATIONAL_BRANDS>
Medomin; Medomine

$$$$