Mrv1909 03012117482D          

 21 22  0  0  1  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -5.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4143   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293   -3.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
  2 20  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01696

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)C(O)CCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O4/c1-8(18)9(19)5-4-6-17-12(20)10-11(14-7-15(10)2)16(3)13(17)21/h7-9,18-19H,4-6H2,1-3H3/t8-,9?/m1/s1

> <INCHI_KEY>
ZJBOLBRXIQZJSF-VEDVMXKPSA-N

> <FORMULA>
C13H20N4O4

> <MOLECULAR_WEIGHT>
296.327

> <EXACT_MASS>
296.14845514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.685263422024068e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.849001509765884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(5R)-4,5-dihydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
-0.872185111

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.544858602574527

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.040624436430887

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1617237388703294

> <JCHEM_POLAR_SURFACE_AREA>
98.9

> <JCHEM_REFRACTIVITY>
76.01479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01696

> <NAME>
lisofylline 4,5-diol

$$$$