Mrv2304 08312317152D          

 20 21  0  0  0  0            999 V2000
    4.8525   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -0.8511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0326    0.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4451   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2521   -0.7451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8041   -0.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5070   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3140   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9550   -2.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2099   -2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1480   -1.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960   -2.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
 11 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18002

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CCCCC(C)=O)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-8-14-11-10(17)12(19)16(3)13(20)15(11)2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
XBEDAMVJWVPVDS-UHFFFAOYSA-N

> <FORMULA>
C13H18N4O3

> <MOLECULAR_WEIGHT>
278.312

> <EXACT_MASS>
278.137890456

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05970766017082865

> <JCHEM_AVERAGE_POLARIZABILITY>
29.16054188540382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.23220584566666638

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64274040565978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1776746402221698

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
73.52229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lomifylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18002

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lomifylline

> <SYNONYMS>
7-(5-oxohexyl)theophylline

$$$$