Mrv1652310111623242D          

 29 33  0  0  0  0            999 V2000
   -0.5123    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2721   -0.0487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722    1.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.1658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6620   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.6186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7259   -0.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3093   -0.2262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5228   -1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -1.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124   -2.2687    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2 10  2  0  0  0  0
  4 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15  8  1  1  0  0  0
 16 15  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 21 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  6  0  0  0
 19 25  1  1  0  0  0
 17 26  1  1  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06471

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])C[C@@H]1C1=NC2=C(N1)N(CCC)C(=O)C(CCC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O3/c1-3-5-10-14(23)13-18(22(6-4-2)19(10)24)21-17(20-13)12-8-9-7-11(12)16-15(9)25-16/h9-12,15-16H,3-8H2,1-2H3,(H,20,21)/t9-,10?,11+,12+,15-,16+/m1/s1

> <INCHI_KEY>
NJYNSYQBNSDGIQ-RDDCQWBRSA-N

> <FORMULA>
C19H25N3O3

> <MOLECULAR_WEIGHT>
343.427

> <EXACT_MASS>
343.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13736890055907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.0^{2,4}]octan-6-yl]-4,6-dipropyl-3H,4H,5H,6H,7H-imidazo[4,5-b]pyridine-5,7-dione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.1746686719999997

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.434839991066271

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7905500993372065

> <JCHEM_PKA_STRONGEST_BASIC>
2.5825970942057244

> <JCHEM_POLAR_SURFACE_AREA>
78.59

> <JCHEM_REFRACTIVITY>
90.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.0^{2,4}]octan-6-yl]-4,6-dipropyl-3H,6H-imidazo[4,5-b]pyridine-5,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06471

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Naxifylline

> <SYNONYMS>
8-((2S,5,6-exo)-5,6-epoxy-2-norbonyl)-1,3-dipropylxanthine; Naxifylline

$$$$