Mrv0541 09041314162D          

 18 19  0  0  0  0            999 V2000
    7.2885   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -6.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4319   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2885   -5.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831   -3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1465   -1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16  7  1  0  0  0  0
 16  6  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01214

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C1=CC(=O)CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4/c1-12(7-4-3-5-8(15)6-7)9(16)13-11(18)14(2)10(12)17/h6H,3-5H2,1-2H3,(H,13,16,18)

> <INCHI_KEY>
JLDHHLBFGIBRGN-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O4

> <MOLECULAR_WEIGHT>
250.2506

> <EXACT_MASS>
250.095356946

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2824186144278481

> <JCHEM_AVERAGE_POLARIZABILITY>
24.25599094486075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.4281493493333335

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.328818304794456

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.404977846390346

> <JCHEM_PKA_STRONGEST_BASIC>
-6.010844354890855

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
62.5655

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01214

> <NAME>
3'-Oxohexobarbital

$$$$