806
  Mrv1909 03012117432D          

 20 21  0  0  0  0            999 V2000
    6.6515    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466    0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1466   -0.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  6  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03229

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

> <INCHI_KEY>
NSMXQKNUPPXBRG-UHFFFAOYSA-N

> <FORMULA>
C13H20N4O3

> <MOLECULAR_WEIGHT>
280.328

> <EXACT_MASS>
280.15354052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1003743856612403e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.104881789350546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-hydroxyhexyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
0.2027184959999991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68303306498672

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0333431381470095

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
74.6533

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03229

> <NAME>
(S)-M1

> <UNII>
R99EE080JS

$$$$