Mrv1652306231722492D          

 19 21  0  0  0  0            999 V2000
    2.6945   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697   -0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    1.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    1.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1017    1.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    2.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -0.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    1.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257   -0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13805

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1(C(=O)NC(=O)NC1=O)C1=CC2CCC(C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O3/c1-2-14(11(17)15-13(19)16-12(14)18)10-6-8-3-4-9(5-8)7-10/h6,8-9H,2-5,7H2,1H3,(H2,15,16,17,18,19)

> <INCHI_KEY>
MKELYWOVSPVORM-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O3

> <MOLECULAR_WEIGHT>
262.309

> <EXACT_MASS>
262.131742448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.76217964153075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{bicyclo[3.2.1]oct-2-en-3-yl}-5-ethyl-1,3-diazinane-2,4,6-trione

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
1.5788268176666667

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.806310771665057

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.140074716459407

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
68.9467

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reposal

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Reposal

$$$$