Mrv0541 09041316182D          

 19 20  0  0  0  0            999 V2000
    7.2886   -3.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1464   -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
    8.0030   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -5.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0030   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4320   -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
    7.2886   -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
    9.4322   -2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4322   -1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177   -1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032   -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
    8.0832   -3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1466   -2.9977    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  1  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
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01216

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NC(=O)C(C)(C1=O)C1(O)CCCCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O5/c1-11(12(19)6-4-3-5-7(12)15)8(16)13-10(18)14(2)9(11)17/h7,15,19H,3-6H2,1-2H3,(H,13,16,18)

> <INCHI_KEY>
QNNYKMMUZSTIDB-UHFFFAOYSA-N

> <FORMULA>
C12H18N2O5

> <MOLECULAR_WEIGHT>
270.2817

> <EXACT_MASS>
270.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27573652773913443

> <JCHEM_AVERAGE_POLARIZABILITY>
26.06285974485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
-0.5810019623333337

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.077353819312455

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.419404133562924

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2583702112315724

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
63.987

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01216

> <NAME>
Hexobarbital dihydrodiol derivative

$$$$