Mrv1718001181817462D          

 19 21  0  0  0  0            999 V2000
    1.9476    0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -1.1654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257   -0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5257    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460   -1.0029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    0.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -1.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    1.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760    1.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529    1.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -1.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.4567    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  2 11  2  0  0  0  0
  9 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09273

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CC3OCCO3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)5-7-18-3-4-19-7/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
HWXIGFIVGWUZAO-UHFFFAOYSA-N

> <FORMULA>
C11H14N4O4

> <MOLECULAR_WEIGHT>
266.257

> <EXACT_MASS>
266.101504947

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.92420141896592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(1,3-dioxolan-2-yl)methyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-0.4852434813333341

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3012316306257796

> <JCHEM_POLAR_SURFACE_AREA>
76.9

> <JCHEM_REFRACTIVITY>
64.68680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxofylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Doxofylline

> <SYNONYMS>
doxofilina; Doxofylline; Doxophylline

> <INTERNATIONAL_BRANDS>
Ansimar; Maxivent

$$$$