Mrv1718010271711062D          

 18 20  0  0  0  0            999 V2000
    1.7917    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    4.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    2.1163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0979    3.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    1.0172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    3.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  2  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00110

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)N=C(O)C(C)(C1=O)C12CCCCC1O2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O4/c1-11(12-6-4-3-5-7(12)18-12)8(15)13-10(17)14(2)9(11)16/h7H,3-6H2,1-2H3,(H,13,15,17)

> <INCHI_KEY>
WOWLNDOPAUTOTH-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.2664

> <EXACT_MASS>
252.11100701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.49146661075617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-3,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}-2,3,4,5-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.9482024143333326

> <ALOGPS_LOGS>
-2.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5137666462956796

> <JCHEM_PKA_STRONGEST_BASIC>
-2.929670740644753

> <JCHEM_POLAR_SURFACE_AREA>
82.5

> <JCHEM_REFRACTIVITY>
60.79860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3,5-dimethyl-5-{7-oxabicyclo[4.1.0]heptan-1-yl}pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00110

> <NAME>
Epoxy-hexobarbital

$$$$