Mrv0541 05041409482D          

 22 23  0  0  0  0            999 V2000
   -0.0369    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3340    5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    4.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420    3.8520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    4.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  3  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 11  2  0  0  0  0
 21 14  2  0  0  0  0
 22 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06479

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3

> <INCHI_KEY>
RBQOQRRFDPXAGN-UHFFFAOYSA-N

> <FORMULA>
C15H22N4O3

> <MOLECULAR_WEIGHT>
306.3602

> <EXACT_MASS>
306.16919059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.2808409377989676e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
33.1774587072619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
1.1115361953333338

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64286715835779

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2019659076579448

> <JCHEM_POLAR_SURFACE_AREA>
75.51

> <JCHEM_REFRACTIVITY>
82.79489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06479

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Propentofylline

> <SYNONYMS>
Propentofylline

$$$$