824
  Mrv0541 02231215022D          

 14 15  0  0  0  0            999 V2000
    1.6500   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.2827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00824

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C2=C(NC=N2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)

> <INCHI_KEY>
InChIKey=SIQPXVQCUCHWDI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.71586644756676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.080375584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-propyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.11366737333333343

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MASS>
194.1906

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.888277633462968

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.83265882650006

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7668985196988481

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
49.310399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
enprofylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00824

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Enprofylline

> <SYNONYMS>
3-n-Propylxanthine; 3-Propylxanthine; Enprofilina; Enprofyllinum

$$$$